#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kr4 s GLU 87 N 0.00 4.38 -0.22 1.43 2.12 -1.26 -4.90 118.70 120.25 3kr4 s GLU 87 Ca 0.00 1.70 -0.29 0.00 0.36 0.00 0.00 54.97 56.75 3kr4 s GLU 87 Cb 0.00 -3.49 0.01 0.00 0.26 0.00 0.00 34.13 30.91 3kr4 s GLU 87 CO 0.00 -0.38 1.03 0.08 -0.54 0.00 0.00 175.26 175.45 3kr4 s VAL 88 N 1.84 4.69 0.61 3.70 1.01 -1.26 -5.03 120.40 125.96 3kr4 s VAL 88 Ca 0.57 2.02 -0.17 0.00 0.00 0.00 0.00 61.98 64.40 3kr4 s VAL 88 Cb -0.26 -4.30 -0.02 0.00 0.00 0.00 0.00 36.38 31.79 3kr4 s VAL 88 CO 0.25 -0.17 1.11 -2.16 0.00 0.00 0.00 175.10 174.13 3kr4 s PRO 89 N 3.11 3.05 0.08 2.72 0.04 -1.26 -4.95 135.00 137.79 3kr4 s PRO 89 Ca 0.44 1.45 0.04 0.00 0.04 0.00 0.00 61.00 62.97 3kr4 s PRO 89 Cb -0.15 -1.98 -0.03 0.00 0.04 0.00 0.00 34.50 32.38 3kr4 s PRO 89 CO 0.07 -1.06 -0.12 -0.65 0.04 0.00 0.00 177.00 175.28 3kr4 s GLN 90 N -3.80 0.80 -0.20 4.56 -0.21 -1.26 -5.02 119.66 114.54 3kr4 s GLN 90 Ca 0.69 -1.00 -0.11 0.00 0.02 0.00 0.00 55.36 54.96 3kr4 s GLN 90 Cb -0.21 -0.69 -0.20 0.00 1.00 0.00 0.00 33.01 32.90 3kr4 s GLN 90 CO 0.36 0.14 0.10 0.28 -2.12 0.00 0.00 175.29 174.05 3kr4 n VAL 91 N 1.07 1.62 -4.41 1.09 0.31 -1.26 -4.97 118.33 111.78 3kr4 n VAL 91 Ca -0.20 -0.41 -0.21 0.00 -0.01 0.00 0.00 64.34 63.51 3kr4 n VAL 91 Cb 0.55 -1.80 -0.10 0.00 -0.91 0.00 0.00 33.84 31.58 3kr4 n VAL 91 CO 0.00 0.00 0.00 0.68 -1.32 0.00 0.00 176.83 176.19 3kr4 s VAL 92 N -2.49 2.03 -0.10 2.52 -7.23 -1.26 -5.03 120.40 108.84 3kr4 s VAL 92 Ca -0.29 -2.27 0.26 0.00 -1.81 0.00 0.00 61.98 57.87 3kr4 s VAL 92 Cb 0.08 -2.23 0.26 0.00 0.56 0.00 0.00 36.38 35.05 3kr4 s VAL 92 CO 0.64 -0.46 1.79 0.77 -0.31 0.00 0.00 175.10 177.53 3kr4 h SER 93 N 2.38 0.00 0.71 4.85 4.64 -2.04 -1.95 113.55 122.15 3kr4 h SER 93 Ca -0.39 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 60.93 3kr4 h SER 93 Cb 1.24 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.33 3kr4 h SER 93 CO 0.63 0.00 -0.35 0.18 -0.87 0.00 0.00 176.83 176.42 3kr4 n LEU 94 N -2.41 0.38 -4.73 5.97 4.77 -1.26 -4.84 117.00 114.88 3kr4 n LEU 94 Ca -0.01 0.19 -0.42 0.00 -0.03 0.00 0.00 56.01 55.74 3kr4 n LEU 94 Cb 0.08 -0.32 -0.03 0.00 -2.33 0.00 0.00 43.42 40.82 3kr4 n LEU 94 CO 0.13 0.06 1.12 -1.81 -1.33 0.00 0.00 177.39 175.56 3kr4 s ASP 95 N -3.16 6.69 0.66 -1.43 1.01 -0.74 -4.98 116.67 114.73 3kr4 s ASP 95 Ca 0.11 2.56 -0.14 0.00 0.71 0.00 0.00 52.55 55.80 3kr4 s ASP 95 Cb 0.17 -2.61 -0.00 0.00 1.01 0.00 0.00 42.92 41.49 3kr4 s ASP 95 CO 0.65 -0.71 1.08 -2.16 0.21 0.00 0.00 175.17 174.23 3kr4 s PRO 96 N 0.38 2.95 0.00 8.23 0.04 -1.26 -4.98 135.00 140.36 3kr4 s PRO 96 Ca 0.63 1.19 0.00 0.00 0.04 0.00 0.00 61.00 62.87 3kr4 s PRO 96 Cb -0.41 -1.98 0.00 0.00 0.04 0.00 0.00 34.50 32.15 3kr4 s PRO 96 CO 0.37 -1.10 0.75 0.25 0.04 0.00 0.00 177.00 177.30 3kr4 n THR 97 N -2.57 0.54 -3.66 1.26 -2.24 -1.26 -4.85 114.28 101.49 3kr4 n THR 97 Ca 0.09 -0.72 -0.11 0.00 -2.27 0.00 0.00 64.05 61.03 3kr4 n THR 97 Cb 0.53 0.77 -0.06 0.00 -2.10 0.00 0.00 70.33 69.47 3kr4 n THR 97 CO 0.00 0.00 0.00 -0.94 -0.57 0.00 0.00 175.07 173.56 3kr4 s SER 98 N -0.54 -0.24 -0.11 3.42 1.04 -1.26 -4.70 113.70 111.30 3kr4 s SER 98 Ca 0.00 -0.19 -0.27 0.00 0.48 0.00 0.00 55.95 55.97 3kr4 s SER 98 Cb 0.00 0.44 -0.02 0.00 0.10 0.00 0.00 66.02 66.54 3kr4 s SER 98 CO 0.00 -0.76 0.88 -0.63 0.98 0.00 0.00 173.24 173.71 3kr4 s ILE 99 N -3.20 4.88 0.17 -1.02 1.01 -1.26 -4.88 121.20 116.90 3kr4 s ILE 99 Ca -0.01 1.77 -0.30 0.00 0.00 0.00 0.00 60.65 62.11 3kr4 s ILE 99 Cb 0.01 -4.19 -0.08 0.00 0.01 0.00 0.00 42.46 38.20 3kr4 s ILE 99 CO -0.08 0.08 1.34 -2.16 0.00 0.00 0.00 174.94 174.12 3kr4 s PRO 100 N 1.73 4.36 -0.05 2.79 0.04 -1.26 -5.00 135.00 137.61 3kr4 s PRO 100 Ca 0.43 2.06 0.01 0.00 0.04 0.00 0.00 61.00 63.54 3kr4 s PRO 100 Cb -0.18 -3.22 0.02 0.00 0.04 0.00 0.00 34.50 31.17 3kr4 s PRO 100 CO 0.17 -0.32 -0.05 0.42 0.04 0.00 0.00 177.00 177.25 3kr4 s ILE 101 N 0.50 0.62 -0.25 0.56 1.01 -1.26 -4.97 121.20 117.40 3kr4 s ILE 101 Ca 0.60 -0.16 -0.10 0.00 0.00 0.00 0.00 60.65 60.99 3kr4 s ILE 101 Cb -0.37 -0.63 -0.04 0.00 0.01 0.00 0.00 42.46 41.43 3kr4 s ILE 101 CO 0.35 0.25 0.14 -0.70 0.00 0.00 0.00 174.94 174.98 3kr4 s GLU 102 N 0.96 3.91 -0.27 2.79 2.12 -1.26 -4.97 118.70 121.98 3kr4 s GLU 102 Ca -0.10 -0.35 -0.11 0.00 0.36 0.00 0.00 54.97 54.77 3kr4 s GLU 102 Cb -0.14 -3.50 -0.13 0.00 0.26 0.00 0.00 34.13 30.62 3kr4 s GLU 102 CO 0.00 -0.08 -0.33 0.66 -0.54 0.00 0.00 175.26 174.97 3kr4 n TYR 103 N 4.69 0.00 -2.84 5.30 4.02 -1.26 -4.73 117.16 122.34 3kr4 n TYR 103 Ca -0.15 0.00 -0.43 0.00 -0.01 0.00 0.00 57.90 57.31 3kr4 n TYR 103 Cb 0.52 -0.98 -0.02 0.00 -0.02 0.00 0.00 39.34 38.84 3kr4 n TYR 103 CO 0.00 0.00 0.00 -0.80 -1.01 0.00 0.00 176.86 175.05 3kr4 s ASN 104 N -7.29 6.74 0.59 7.72 -0.87 -1.26 -4.99 114.94 115.57 3kr4 s ASN 104 Ca -0.38 -2.23 -0.06 0.00 -1.57 0.00 0.00 52.86 48.62 3kr4 s ASN 104 Cb 0.14 -2.44 0.01 0.00 -0.02 0.00 0.00 41.25 38.93 3kr4 s ASN 104 CO 0.50 -1.06 0.91 0.42 -2.57 0.00 0.00 177.10 175.29 3kr4 s THR 105 N 2.91 3.73 0.53 1.60 -4.23 -1.26 -4.95 115.64 113.98 3kr4 s THR 105 Ca 0.39 0.05 0.21 0.00 -1.18 0.00 0.00 61.69 61.16 3kr4 s THR 105 Cb -0.03 -3.48 0.32 0.00 1.34 0.00 0.00 72.50 70.65 3kr4 s THR 105 CO -0.06 -0.51 2.10 -0.65 -0.54 0.00 0.00 174.62 174.97 3kr4 h PRO 106 N -0.18 0.00 -0.32 3.99 0.11 -2.00 -0.92 132.00 132.68 3kr4 h PRO 106 Ca -0.45 0.00 -0.01 0.00 0.11 0.00 0.00 66.00 65.64 3kr4 h PRO 106 Cb 1.25 0.00 -0.02 0.00 0.11 0.00 0.00 31.00 32.35 3kr4 h PRO 106 CO 0.61 0.00 0.14 0.82 -0.21 0.00 0.00 178.00 179.36 3kr4 h ILE 107 N 0.00 1.12 0.00 4.15 1.08 -1.94 -1.34 117.51 120.59 3kr4 h ILE 107 Ca 0.09 -0.36 0.00 0.00 -0.39 0.00 0.00 64.86 64.20 3kr4 h ILE 107 Cb 0.39 0.73 0.00 0.00 -3.07 0.00 0.00 36.82 34.87 3kr4 h ILE 107 CO -0.00 0.14 0.00 0.45 -0.69 0.00 0.00 178.15 178.05 3kr4 h HIS 108 N 0.45 0.00 -0.01 1.37 3.86 -1.53 -2.50 115.15 116.79 3kr4 h HIS 108 Ca 0.11 0.00 0.00 0.00 -1.16 0.00 0.00 60.37 59.32 3kr4 h HIS 108 Cb 0.08 0.00 0.00 0.00 1.06 0.00 0.00 27.41 28.55 3kr4 h HIS 108 CO 0.00 0.00 -0.01 -0.25 0.86 0.00 0.00 177.93 178.53 3kr4 n ASP 109 N -3.01 0.78 -4.64 2.45 8.00 -0.50 -4.84 116.55 114.78 3kr4 n ASP 109 Ca 0.00 -1.20 -0.43 0.00 0.71 0.00 0.00 54.79 53.87 3kr4 n ASP 109 Cb 0.26 -0.00 -0.02 0.00 -0.02 0.00 0.00 41.12 41.33 3kr4 n ASP 109 CO 0.00 0.00 0.00 -0.63 -0.39 0.00 0.00 177.20 176.18 3kr4 s ILE 110 N -2.05 4.54 -0.15 0.53 1.01 -0.94 -4.80 121.20 119.34 3kr4 s ILE 110 Ca 0.41 1.80 -0.29 0.00 0.00 0.00 0.00 60.65 62.57 3kr4 s ILE 110 Cb 0.21 -4.39 -0.01 0.00 0.01 0.00 0.00 42.46 38.29 3kr4 s ILE 110 CO 0.36 -0.41 1.13 -0.54 0.00 0.00 0.00 174.94 175.48 3kr4 s LYS 111 N 3.55 4.30 -0.17 2.79 1.02 -0.37 -4.87 119.74 125.99 3kr4 s LYS 111 Ca 0.45 1.51 -0.03 0.00 0.02 0.00 0.00 55.97 57.93 3kr4 s LYS 111 Cb -0.13 -3.64 -0.02 0.00 -0.52 0.00 0.00 37.83 33.52 3kr4 s LYS 111 CO 0.13 -0.55 -0.06 0.08 -0.92 0.00 0.00 175.35 174.03 3kr4 s VAL 112 N 2.85 3.53 -0.04 3.17 1.01 -1.26 -0.50 120.40 129.16 3kr4 s VAL 112 Ca 0.50 -0.47 0.05 0.00 0.00 0.00 0.00 61.98 62.06 3kr4 s VAL 112 Cb -0.19 -2.55 -0.01 0.00 0.00 0.00 0.00 36.38 33.63 3kr4 s VAL 112 CO 0.14 0.48 -0.19 -1.10 0.00 0.00 0.00 175.10 174.42 3kr4 s GLN 113 N 0.71 1.92 -0.09 2.72 -1.52 -0.29 -4.99 119.66 118.12 3kr4 s GLN 113 Ca -0.03 -0.69 0.03 0.00 -1.95 0.00 0.00 55.36 52.72 3kr4 s GLN 113 Cb -0.15 -1.69 -0.01 0.00 -0.22 0.00 0.00 33.01 30.95 3kr4 s GLN 113 CO 0.02 0.30 -0.19 0.08 -0.25 0.00 0.00 175.29 175.25 3kr4 s VAL 114 N -0.09 2.56 0.12 1.09 1.01 -1.26 -0.29 120.40 123.55 3kr4 s VAL 114 Ca -0.02 -0.86 0.08 0.00 0.00 0.00 0.00 61.98 61.18 3kr4 s VAL 114 Cb -0.11 -2.01 -0.04 0.00 0.00 0.00 0.00 36.38 34.22 3kr4 s VAL 114 CO 0.02 0.55 -0.19 -0.31 0.00 0.00 0.00 175.10 175.17 3kr4 s TYR 115 N 0.09 1.73 0.12 5.22 1.51 0.74 -4.96 117.35 121.79 3kr4 s TYR 115 Ca -0.08 -0.45 -0.31 0.00 -1.01 0.00 0.00 57.07 55.22 3kr4 s TYR 115 Cb -0.15 -0.91 -0.07 0.00 -0.11 0.00 0.00 41.96 40.71 3kr4 s TYR 115 CO 0.05 0.24 1.25 0.34 -1.11 0.00 0.00 175.55 176.32 3kr4 s ASP 116 N -2.22 7.00 0.55 2.29 -1.08 -1.26 -2.12 116.67 119.83 3kr4 s ASP 116 Ca 0.09 2.18 0.29 0.00 -0.52 0.00 0.00 52.55 54.60 3kr4 s ASP 116 Cb -0.08 -2.59 1.60 0.00 -1.46 0.00 0.00 42.92 40.39 3kr4 s ASP 116 CO 0.05 -0.49 2.13 -0.29 0.52 0.00 0.00 175.17 177.09 3kr4 h ILE 117 N 4.18 0.52 0.00 4.11 2.10 -1.56 -2.55 117.51 124.30 3kr4 h ILE 117 Ca -0.43 -0.36 0.00 0.00 1.08 0.00 0.00 64.86 65.15 3kr4 h ILE 117 Cb 1.21 1.24 0.00 0.00 -1.09 0.00 0.00 36.82 38.18 3kr4 h ILE 117 CO 0.80 0.08 0.00 2.29 -1.08 0.00 0.00 178.15 180.24 3kr4 n LYS 118 N -3.66 0.15 0.07 2.19 2.85 -1.26 -1.72 118.16 116.77 3kr4 n LYS 118 Ca -0.02 0.33 0.13 0.00 -1.05 0.00 0.00 58.31 57.70 3kr4 n LYS 118 Cb 0.19 -1.75 0.48 0.00 -0.65 0.00 0.00 35.03 33.29 3kr4 n LYS 118 CO 0.00 0.00 0.00 0.41 -0.05 0.00 0.00 177.40 177.76 3kr4 n GLY 119 N 0.24 -1.59 0.00 2.58 0.00 -0.96 -5.02 105.19 100.44 3kr4 n GLY 119 Ca 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 46.02 46.01 3kr4 n GLY 119 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3kr4 n GLY 120 N 1.23 -0.94 3.68 -0.02 0.00 -0.70 -4.95 105.19 103.49 3kr4 n GLY 120 Ca 0.06 -1.54 -0.37 0.00 0.00 0.00 0.00 46.02 44.16 3kr4 n GLY 120 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3kr4 s ASN 122 N 0.94 7.07 -0.36 0.00 0.01 -1.26 -0.71 114.94 120.64 3kr4 s ASN 122 Ca 0.16 1.28 0.04 0.00 -0.71 0.00 0.00 52.86 53.63 3kr4 s ASN 122 Cb -0.14 -2.42 0.10 0.00 0.41 0.00 0.00 41.25 39.20 3kr4 s ASN 122 CO 0.06 -0.02 0.08 -0.69 -1.51 0.00 0.00 177.10 175.02 3kr4 s VAL 123 N 0.27 2.24 -0.00 1.60 1.01 -1.26 -4.95 120.40 119.30 3kr4 s VAL 123 Ca 0.37 -2.41 0.00 0.00 0.00 0.00 0.00 61.98 59.94 3kr4 s VAL 123 Cb -0.19 -2.64 -0.01 0.00 0.00 0.00 0.00 36.38 33.54 3kr4 s VAL 123 CO 0.20 -0.63 0.01 -0.62 0.00 0.00 0.00 175.10 174.05 3kr4 n GLU 124 N 4.15 1.95 -3.71 2.72 1.02 -1.26 -4.91 120.64 120.59 3kr4 n GLU 124 Ca 0.04 -0.00 -0.03 0.00 -0.02 0.00 0.00 57.16 57.15 3kr4 n GLU 124 Cb 0.41 -1.01 -0.01 0.00 -0.02 0.00 0.00 31.44 30.81 3kr4 n GLU 124 CO 0.00 0.00 0.00 -1.83 1.18 0.00 0.00 177.13 176.48 3kr4 s GLU 125 N -2.02 1.01 5.24 3.49 -1.05 -1.26 -4.91 118.70 119.20 3kr4 s GLU 125 Ca -0.00 -0.55 0.00 0.00 -0.15 0.00 0.00 54.97 54.27 3kr4 s GLU 125 Cb 0.00 0.35 0.00 0.00 -0.44 0.00 0.00 34.13 34.04 3kr4 s GLU 125 CO 0.02 -0.46 0.00 0.41 0.95 0.00 0.00 175.26 176.18 3kr4 n GLY 126 N -0.45 2.22 3.27 -3.83 0.00 -1.26 -4.67 105.19 100.47 3kr4 n GLY 126 Ca -0.07 -0.48 -0.32 0.00 0.00 0.00 0.00 46.02 45.16 3kr4 n GLY 126 CO 0.00 0.00 0.00 -2.27 0.00 0.00 0.00 173.32 171.05 3kr4 s LEU 127 N 0.00 2.18 -0.21 0.99 2.96 -0.46 -2.55 118.68 121.59 3kr4 s LEU 127 Ca 0.00 -0.49 -0.01 0.00 -0.22 0.00 0.00 54.13 53.41 3kr4 s LEU 127 Cb 0.00 -1.42 0.02 0.00 0.50 0.00 0.00 46.19 45.29 3kr4 s LEU 127 CO 0.00 0.21 -0.13 -0.89 -1.32 0.00 0.00 176.35 174.23 3kr4 s THR 128 N 0.02 2.58 -0.17 3.68 2.01 0.14 -0.40 115.64 123.51 3kr4 s THR 128 Ca -0.09 -0.87 -0.02 0.00 0.31 0.00 0.00 61.69 61.02 3kr4 s THR 128 Cb -0.15 -2.18 -0.01 0.00 0.01 0.00 0.00 72.50 70.17 3kr4 s THR 128 CO 0.05 0.41 -0.10 -0.63 -0.69 0.00 0.00 174.62 173.66 3kr4 s ILE 129 N 1.34 3.07 -0.07 1.82 -1.09 0.85 -0.28 121.20 126.83 3kr4 s ILE 129 Ca 0.03 -0.62 -0.18 0.00 -2.23 0.00 0.00 60.65 57.65 3kr4 s ILE 129 Cb -0.14 -2.33 -0.05 0.00 -1.58 0.00 0.00 42.46 38.35 3kr4 s ILE 129 CO -0.08 0.48 0.50 -0.36 -1.23 0.00 0.00 174.94 174.26 3kr4 s PHE 130 N 0.93 3.59 -0.36 3.97 0.40 -0.29 -0.64 117.98 125.58 3kr4 s PHE 130 Ca -0.02 1.00 -0.15 0.00 -0.60 0.00 0.00 56.93 57.15 3kr4 s PHE 130 Cb -0.15 -2.53 -0.00 0.00 0.51 0.00 0.00 43.02 40.84 3kr4 s PHE 130 CO -0.00 0.28 0.35 -0.51 0.70 0.00 0.00 175.22 176.04 3kr4 s LEU 131 N 0.17 4.58 0.00 -0.37 1.43 -0.05 -1.63 118.68 122.81 3kr4 s LEU 131 Ca 0.27 -0.39 0.04 0.00 -1.03 0.00 0.00 54.13 53.02 3kr4 s LEU 131 Cb -0.16 -2.30 -0.01 0.00 0.03 0.00 0.00 46.19 43.75 3kr4 s LEU 131 CO 0.13 -0.37 -0.12 0.68 0.23 0.00 0.00 176.35 176.90 3kr4 s VAL 132 N 1.96 0.92 0.16 -1.59 -7.23 -0.97 -1.37 120.40 112.28 3kr4 s VAL 132 Ca 0.10 -0.61 0.01 0.00 -1.81 0.00 0.00 61.98 59.67 3kr4 s VAL 132 Cb -0.17 -0.79 -0.00 0.00 0.56 0.00 0.00 36.38 35.98 3kr4 s VAL 132 CO 0.12 0.17 0.04 -0.46 -0.31 0.00 0.00 175.10 174.66 3kr4 n ASN 133 N 2.56 1.31 -3.30 4.85 0.23 -1.26 -0.30 115.26 119.33 3kr4 n ASN 133 Ca -0.15 -1.81 -0.10 0.00 -0.53 0.00 0.00 54.58 51.99 3kr4 n ASN 133 Cb 0.56 0.34 -0.05 0.00 -2.08 0.00 0.00 39.78 38.54 3kr4 n ASN 133 CO 0.00 0.00 0.00 0.21 -0.93 0.00 0.00 177.26 176.54 3kr4 s ASN 134 N -1.95 0.19 0.36 0.53 3.84 -0.82 -4.82 114.94 112.28 3kr4 s ASN 134 Ca 0.06 -1.16 -0.28 0.00 0.21 0.00 0.00 52.86 51.69 3kr4 s ASN 134 Cb 0.00 1.09 -0.11 0.00 -0.55 0.00 0.00 41.25 41.68 3kr4 s ASN 134 CO 0.04 -0.24 1.51 -2.84 -2.79 0.00 0.00 177.10 172.79 3kr4 s PRO 135 N 1.71 4.10 0.00 0.43 0.02 -1.26 -2.25 135.00 137.76 3kr4 s PRO 135 Ca 0.16 2.59 0.00 0.00 0.02 0.00 0.00 61.00 63.77 3kr4 s PRO 135 Cb -0.11 -2.97 0.00 0.00 0.02 0.00 0.00 34.50 31.43 3kr4 s PRO 135 CO -0.08 -0.57 0.00 0.41 -0.33 0.00 0.00 177.00 176.43 3kr4 n GLY 136 N 0.74 1.83 3.48 0.52 0.00 -1.00 -4.94 105.19 105.83 3kr4 n GLY 136 Ca 0.02 -0.26 -0.43 0.00 0.00 0.00 0.00 46.02 45.36 3kr4 n GLY 136 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 3kr4 s LYS 137 N 0.00 3.28 -0.01 1.61 -2.85 -0.95 -4.99 119.74 115.82 3kr4 s LYS 137 Ca 0.00 -0.95 -0.34 0.00 -1.00 0.00 0.00 55.97 53.68 3kr4 s LYS 137 Cb 0.00 -4.49 -0.12 0.00 -2.06 0.00 0.00 37.83 31.16 3kr4 s LYS 137 CO 0.00 -1.91 1.83 0.39 0.10 0.00 0.00 175.35 175.76 3kr4 n GLU 138 N 7.89 2.27 -4.07 1.78 4.71 -1.26 -0.66 120.64 131.31 3kr4 n GLU 138 Ca 0.07 0.83 -0.32 0.00 -0.01 0.00 0.00 57.16 57.73 3kr4 n GLU 138 Cb 0.47 -2.67 -0.01 0.00 -1.01 0.00 0.00 31.44 28.22 3kr4 n GLU 138 CO 0.00 0.00 0.00 0.09 0.09 0.00 0.00 177.13 177.31 3kr4 n ASN 139 N 6.01 -2.94 -4.53 1.62 3.02 -1.26 -4.97 115.26 112.21 3kr4 n ASN 139 Ca 0.21 -0.94 -0.29 0.00 -0.03 0.00 0.00 54.58 53.53 3kr4 n ASN 139 Cb 0.31 -3.16 0.18 0.00 -0.61 0.00 0.00 39.78 36.50 3kr4 n ASN 139 CO 0.00 0.00 0.00 -0.83 -2.62 0.00 0.00 177.26 173.81 3kr4 s GLY 140 N -3.58 1.57 0.65 7.41 0.00 0.17 -4.58 107.32 108.96 3kr4 s GLY 140 Ca 0.53 -0.55 -0.15 0.00 0.00 0.00 0.00 44.72 44.56 3kr4 s GLY 140 CO 0.89 0.11 1.09 2.56 0.00 0.00 0.00 173.10 177.76 3kr4 s PRO 141 N -5.14 2.91 -0.05 2.90 0.04 -1.26 -1.40 135.00 133.00 3kr4 s PRO 141 Ca 0.66 1.31 -0.30 0.00 0.04 0.00 0.00 61.00 62.71 3kr4 s PRO 141 Cb -0.16 -1.97 -0.03 0.00 0.04 0.00 0.00 34.50 32.38 3kr4 s PRO 141 CO 0.56 -1.15 1.09 0.08 0.04 0.00 0.00 177.00 177.63 3kr4 s VAL 142 N -2.44 4.53 -0.08 -0.36 1.01 -0.49 -4.68 120.40 117.89 3kr4 s VAL 142 Ca 0.65 1.82 0.01 0.00 0.00 0.00 0.00 61.98 64.46 3kr4 s VAL 142 Cb -0.19 -4.17 0.02 0.00 0.00 0.00 0.00 36.38 32.04 3kr4 s VAL 142 CO 0.42 0.04 -0.09 -0.54 0.00 0.00 0.00 175.10 174.92 3kr4 s LYS 143 N 1.82 1.53 -0.34 2.72 1.02 -1.26 -4.48 119.74 120.75 3kr4 s LYS 143 Ca 0.53 -0.31 -0.22 0.00 0.02 0.00 0.00 55.97 55.99 3kr4 s LYS 143 Cb -0.22 -1.43 0.00 0.00 -0.52 0.00 0.00 37.83 35.66 3kr4 s LYS 143 CO 0.22 -0.12 0.70 0.42 -0.92 0.00 0.00 175.35 175.66 3kr4 s ILE 144 N 1.17 4.84 -0.12 2.17 -1.09 -1.26 -4.94 121.20 121.96 3kr4 s ILE 144 Ca -0.05 0.82 0.17 0.00 -2.23 0.00 0.00 60.65 59.35 3kr4 s ILE 144 Cb -0.14 -4.11 -0.16 0.00 -1.58 0.00 0.00 42.46 36.46 3kr4 s ILE 144 CO -0.02 -0.31 0.73 -1.54 -1.23 0.00 0.00 174.94 172.57 3kr4 n SER 145 N 6.15 0.75 -4.72 3.58 3.41 -1.26 -4.97 113.62 116.56 3kr4 n SER 145 Ca 0.01 0.33 -0.35 0.00 -0.26 0.00 0.00 58.87 58.60 3kr4 n SER 145 Cb 0.48 0.30 0.09 0.00 -0.26 0.00 0.00 64.21 64.83 3kr4 n SER 145 CO 0.00 0.00 0.00 -0.44 -0.16 0.00 0.00 175.04 174.44 3kr4 s SER 146 N -5.71 4.24 0.17 4.04 0.01 -1.26 -4.97 113.70 110.21 3kr4 s SER 146 Ca -0.04 2.51 -0.30 0.00 1.31 0.00 0.00 55.95 59.43 3kr4 s SER 146 Cb 0.09 -2.61 -0.07 0.00 0.21 0.00 0.00 66.02 63.64 3kr4 s SER 146 CO 0.82 -2.24 1.11 -0.54 0.41 0.00 0.00 173.24 172.80 3kr4 s LYS 147 N -3.68 4.57 -0.15 12.44 1.02 -1.26 -4.99 119.74 127.69 3kr4 s LYS 147 Ca 0.79 1.73 0.00 0.00 0.02 0.00 0.00 55.97 58.51 3kr4 s LYS 147 Cb -0.34 -3.28 -0.00 0.00 -0.52 0.00 0.00 37.83 33.69 3kr4 s LYS 147 CO 0.44 0.04 -0.15 0.08 -0.92 0.00 0.00 175.35 174.84 3kr4 s VAL 148 N -0.13 2.72 -0.16 3.17 1.01 -1.26 -0.81 120.40 124.95 3kr4 s VAL 148 Ca 0.50 -0.75 -0.04 0.00 0.00 0.00 0.00 61.98 61.69 3kr4 s VAL 148 Cb -0.30 -2.15 -0.08 0.00 0.00 0.00 0.00 36.38 33.85 3kr4 s VAL 148 CO 0.35 0.51 2.95 0.59 0.00 0.00 0.00 175.10 179.50 3kr4 n ASN 149 N 4.02 5.72 -3.68 3.32 3.02 0.11 -4.73 115.26 123.05 3kr4 n ASN 149 Ca -0.19 -2.73 -0.09 0.00 -0.03 0.00 0.00 54.58 51.54 3kr4 n ASN 149 Cb 0.52 -1.28 -0.10 0.00 -0.61 0.00 0.00 39.78 38.31 3kr4 n ASN 149 CO 0.00 0.00 0.00 -0.62 -2.62 0.00 0.00 177.26 174.02 3kr4 s ASP 150 N 1.36 -0.53 0.01 6.41 2.15 -1.26 -4.84 116.67 119.96 3kr4 s ASP 150 Ca 0.50 1.04 -0.25 0.00 0.43 0.00 0.00 52.55 54.26 3kr4 s ASP 150 Cb 0.28 1.09 -0.18 0.00 -0.30 0.00 0.00 42.92 43.80 3kr4 s ASP 150 CO -0.06 -0.21 1.33 0.07 -0.17 0.00 0.00 175.17 176.13 3kr4 h LYS 151 N 7.44 -0.13 -0.45 4.34 2.10 -1.98 0.13 116.57 128.02 3kr4 h LYS 151 Ca -0.29 0.01 0.08 0.00 -2.00 0.00 0.00 60.65 58.45 3kr4 h LYS 151 Cb 1.16 0.03 -0.07 0.00 -0.90 0.00 0.00 32.23 32.45 3kr4 h LYS 151 CO 0.22 0.22 0.03 1.96 -2.00 0.00 0.00 179.45 179.88 3kr4 h GLN 152 N -0.49 0.15 -0.30 0.07 1.08 -1.91 0.80 115.11 114.50 3kr4 h GLN 152 Ca -0.01 -0.01 -0.17 0.00 -1.45 0.00 0.00 58.65 57.01 3kr4 h GLN 152 Cb 0.41 -0.03 -0.00 0.00 -0.05 0.00 0.00 27.48 27.81 3kr4 h GLN 152 CO 0.02 0.10 -0.48 0.28 -0.95 0.00 0.00 178.83 177.80 3kr4 h VAL 153 N 0.15 1.28 -0.64 -0.54 2.07 -1.83 -2.07 116.25 114.67 3kr4 h VAL 153 Ca 0.23 -1.67 0.05 0.00 0.82 0.00 0.00 66.70 66.13 3kr4 h VAL 153 Cb 0.32 1.61 -0.05 0.00 -1.52 0.00 0.00 31.29 31.65 3kr4 h VAL 153 CO -0.35 0.54 0.36 0.28 0.02 0.00 0.00 177.57 178.43 3kr4 h SER 154 N 0.63 0.54 -0.42 0.57 0.02 -0.54 -1.83 113.55 112.52 3kr4 h SER 154 Ca 0.02 0.02 0.03 0.00 -0.84 0.00 0.00 61.79 61.02 3kr4 h SER 154 Cb 1.09 -0.08 -0.03 0.00 0.14 0.00 0.00 62.40 63.51 3kr4 h SER 154 CO 0.11 0.36 0.23 -0.08 -1.14 0.00 0.00 176.83 176.31 3kr4 h GLU 155 N 0.68 0.44 -0.30 3.45 4.22 -0.69 -2.54 114.58 119.84 3kr4 h GLU 155 Ca 0.28 -0.03 -0.04 0.00 0.08 0.00 0.00 59.36 59.66 3kr4 h GLU 155 Cb 0.15 -0.10 -0.02 0.00 0.50 0.00 0.00 28.75 29.28 3kr4 h GLU 155 CO -0.16 0.29 0.03 0.35 -2.18 0.00 0.00 179.01 177.34 3kr4 h PHE 156 N 0.46 0.45 -0.45 0.92 3.57 -0.73 -2.97 116.94 118.19 3kr4 h PHE 156 Ca 0.17 -0.03 0.00 0.00 3.53 0.00 0.00 57.97 61.64 3kr4 h PHE 156 Cb 0.05 -0.14 0.00 0.00 2.79 0.00 0.00 35.95 38.66 3kr4 h PHE 156 CO -0.09 0.43 0.00 1.28 -2.23 0.00 0.00 178.31 177.70 3kr4 n LEU 157 N -4.33 3.01 -4.70 0.59 4.77 -0.75 -4.64 117.00 110.95 3kr4 n LEU 157 Ca 0.01 -1.51 -0.38 0.00 -0.03 0.00 0.00 56.01 54.10 3kr4 n LEU 157 Cb 0.20 -0.41 0.06 0.00 -2.33 0.00 0.00 43.42 40.94 3kr4 n LEU 157 CO 0.38 0.60 0.84 0.29 -1.33 0.00 0.00 177.39 178.17 3kr4 n LYS 158 N 0.77 1.22 -0.27 3.23 5.02 -1.11 -4.45 118.16 122.59 3kr4 n LYS 158 Ca 0.17 0.47 0.01 0.00 -2.02 0.00 0.00 58.31 56.93 3kr4 n LYS 158 Cb 0.54 -2.45 0.14 0.00 -0.02 0.00 0.00 35.03 33.23 3kr4 n LYS 158 CO 0.00 0.00 0.00 -0.44 -0.52 0.00 0.00 177.40 176.44 3kr4 h ASP 159 N 0.77 0.61 -0.96 4.39 3.45 -1.92 -1.76 116.42 121.00 3kr4 h ASP 159 Ca -0.50 0.04 0.11 0.00 0.43 0.00 0.00 57.03 57.11 3kr4 h ASP 159 Cb 1.34 -0.07 -0.08 0.00 -0.56 0.00 0.00 39.33 39.95 3kr4 h ASP 159 CO 0.54 0.37 0.59 -0.33 -1.57 0.00 0.00 179.24 178.83 3kr4 h GLU 160 N 0.74 0.94 -0.00 3.56 5.08 -1.95 -0.42 114.58 122.51 3kr4 h GLU 160 Ca 0.36 -0.06 -0.13 0.00 -1.00 0.00 0.00 59.36 58.53 3kr4 h GLU 160 Cb 0.29 -0.21 -0.02 0.00 0.50 0.00 0.00 28.75 29.31 3kr4 h GLU 160 CO -0.23 0.62 -0.60 -0.91 -1.00 0.00 0.00 179.01 176.90 3kr4 h ASN 161 N 0.96 0.01 0.63 1.42 2.35 -1.63 -3.21 115.58 116.11 3kr4 h ASN 161 Ca 0.47 -0.01 0.00 0.00 -0.55 0.00 0.00 56.30 56.21 3kr4 h ASN 161 Cb 0.42 -0.00 0.00 0.00 0.05 0.00 0.00 38.32 38.79 3kr4 h ASN 161 CO -0.25 0.61 -0.49 0.23 -1.65 0.00 0.00 177.43 175.87 3kr4 n MET 162 N -3.83 0.07 0.25 0.81 2.81 -0.68 -4.39 117.12 112.15 3kr4 n MET 162 Ca -0.01 0.02 0.12 0.00 -1.81 0.00 0.00 57.70 56.02 3kr4 n MET 162 Cb 0.60 -1.55 0.64 0.00 -0.71 0.00 0.00 33.22 32.20 3kr4 n MET 162 CO 0.00 0.00 0.00 1.05 1.51 0.00 0.00 175.97 178.53 3kr4 h GLU 163 N 0.00 0.00 0.00 0.03 -0.00 -1.12 -0.14 114.58 113.35 3kr4 h GLU 163 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 59.36 59.36 3kr4 h GLU 163 Cb 0.56 0.00 0.00 0.00 -0.00 0.00 0.00 28.75 29.31 3kr4 h GLU 163 CO 0.00 0.15 0.00 1.57 -0.00 0.00 0.00 179.01 180.73 3kr4 h LYS 164 N 0.00 0.00 -6.28 1.06 2.10 -1.81 -3.45 116.57 108.20 3kr4 h LYS 164 Ca -0.00 0.00 -0.66 0.00 -2.00 0.00 0.00 60.65 57.99 3kr4 h LYS 164 Cb 0.48 0.00 -0.14 0.00 -0.90 0.00 0.00 32.23 31.67 3kr4 h LYS 164 CO 0.02 0.00 -0.67 -0.06 -2.00 0.00 0.00 179.45 176.74 3kr4 s PHE 165 N -3.62 2.99 0.42 0.07 0.40 -0.07 -5.07 117.98 113.11 3kr4 s PHE 165 Ca -0.01 0.00 0.05 0.00 -0.60 0.00 0.00 56.93 56.38 3kr4 s PHE 165 Cb 0.09 -1.59 -0.06 0.00 0.51 0.00 0.00 43.02 41.96 3kr4 s PHE 165 CO 0.32 0.45 0.02 0.54 0.70 0.00 0.00 175.22 177.25 3kr4 s ASN 166 N -1.85 3.77 -0.01 1.36 2.20 -1.26 -1.40 114.94 117.76 3kr4 s ASN 166 Ca 0.21 -1.44 0.17 0.00 -0.94 0.00 0.00 52.86 50.86 3kr4 s ASN 166 Cb -0.11 -0.15 0.50 0.00 -2.00 0.00 0.00 41.25 39.49 3kr4 s ASN 166 CO 0.13 -0.56 1.41 1.33 -2.94 0.00 0.00 177.10 176.47 3kr4 n VAL 167 N -1.01 0.79 -1.55 3.54 0.24 -0.49 -4.74 118.33 115.11 3kr4 n VAL 167 Ca -0.08 -0.76 -0.58 0.00 -2.04 0.00 0.00 64.34 60.89 3kr4 n VAL 167 Cb 0.67 0.35 -0.08 0.00 -1.47 0.00 0.00 33.84 33.32 3kr4 n VAL 167 CO 0.00 0.00 0.00 1.17 -2.14 0.00 0.00 176.83 175.86 3kr4 n LYS 168 N 1.12 0.38 -1.68 7.34 4.81 -1.26 0.02 118.16 128.89 3kr4 n LYS 168 Ca 0.19 0.14 -0.52 0.00 -0.87 0.00 0.00 58.31 57.24 3kr4 n LYS 168 Cb 0.49 -1.69 -0.06 0.00 0.02 0.00 0.00 35.03 33.79 3kr4 n LYS 168 CO 0.00 0.00 0.00 -0.11 1.17 0.00 0.00 177.40 178.46 3kr4 n LEU 169 N 2.13 2.78 0.00 3.14 7.94 -1.26 -0.96 117.00 130.77 3kr4 n LEU 169 Ca 0.21 1.04 0.00 0.00 -1.11 0.00 0.00 56.01 56.15 3kr4 n LEU 169 Cb 0.10 -1.26 0.00 0.00 0.53 0.00 0.00 43.42 42.79 3kr4 n LEU 169 CO 0.64 -0.35 0.00 0.61 -1.11 0.00 0.00 177.39 177.19 3kr4 n GLY 170 N 3.99 1.10 3.78 -3.96 0.00 0.94 -4.93 105.19 106.10 3kr4 n GLY 170 Ca 0.23 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.91 3kr4 n GLY 170 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 3kr4 s THR 171 N -2.94 3.30 0.07 2.61 2.01 -0.14 -4.78 115.64 115.77 3kr4 s THR 171 Ca 0.00 0.73 -0.17 0.00 0.31 0.00 0.00 61.69 62.56 3kr4 s THR 171 Cb 0.00 -3.26 0.03 0.00 0.01 0.00 0.00 72.50 69.28 3kr4 s THR 171 CO 0.00 -0.25 0.40 -0.94 -0.69 0.00 0.00 174.62 173.14 3kr4 s SER 172 N -2.10 -0.26 0.04 3.53 1.04 -1.26 0.17 113.70 114.87 3kr4 s SER 172 Ca 0.70 -0.11 -0.02 0.00 0.48 0.00 0.00 55.95 56.99 3kr4 s SER 172 Cb -0.22 0.44 -0.03 0.00 0.10 0.00 0.00 66.02 66.31 3kr4 s SER 172 CO 0.31 -0.72 0.01 -0.54 0.98 0.00 0.00 173.24 173.28 3kr4 s LYS 173 N -2.91 0.53 -0.04 4.02 3.01 -1.04 -5.00 119.74 118.31 3kr4 s LYS 173 Ca -0.03 -0.93 0.04 0.00 -1.01 0.00 0.00 55.97 54.04 3kr4 s LYS 173 Cb 0.00 0.19 -0.02 0.00 -1.01 0.00 0.00 37.83 36.99 3kr4 s LYS 173 CO -0.05 -0.11 -0.16 -1.01 0.51 0.00 0.00 175.35 174.53 3kr4 s HIS 174 N -2.94 2.64 0.10 3.18 3.76 -1.26 -2.28 115.29 118.49 3kr4 s HIS 174 Ca -0.02 -0.20 0.09 0.00 -0.15 0.00 0.00 55.06 54.78 3kr4 s HIS 174 Cb 0.01 -1.61 -0.04 0.00 1.11 0.00 0.00 32.58 32.06 3kr4 s HIS 174 CO -0.06 0.15 -0.24 -0.06 -0.85 0.00 0.00 174.74 173.68 3kr4 s PHE 175 N -0.71 2.06 -0.05 1.40 2.99 0.32 -4.96 117.98 119.02 3kr4 s PHE 175 Ca 0.11 -0.40 0.03 0.00 0.00 0.00 0.00 56.93 56.68 3kr4 s PHE 175 Cb -0.10 -1.14 0.00 0.00 0.00 0.00 0.00 43.02 41.78 3kr4 s PHE 175 CO 0.00 0.24 -0.13 -0.47 -0.00 0.00 0.00 175.22 174.86 3kr4 s TYR 176 N -1.05 1.44 0.13 0.36 5.04 -1.26 -1.61 117.35 120.40 3kr4 s TYR 176 Ca 0.10 -0.45 -0.25 0.00 -2.44 0.00 0.00 57.07 54.04 3kr4 s TYR 176 Cb -0.10 -1.01 0.07 0.00 0.35 0.00 0.00 41.96 41.27 3kr4 s TYR 176 CO 0.05 -0.19 0.77 0.00 -1.34 0.00 0.00 175.55 174.83 3kr4 s MET 177 N 0.30 1.22 -0.17 4.97 0.23 -0.86 -5.01 119.30 119.99 3kr4 s MET 177 Ca -0.08 -0.55 -0.16 0.00 -1.03 0.00 0.00 55.69 53.87 3kr4 s MET 177 Cb -0.12 0.50 -0.04 0.00 -1.53 0.00 0.00 34.83 33.64 3kr4 s MET 177 CO 0.02 -0.55 0.40 -0.06 -2.03 0.00 0.00 175.02 172.81 3kr4 s PHE 178 N -3.52 3.43 0.34 3.16 0.08 -1.26 0.37 117.98 120.59 3kr4 s PHE 178 Ca 0.06 0.70 -0.06 0.00 0.12 0.00 0.00 56.93 57.75 3kr4 s PHE 178 Cb -0.02 -2.50 0.08 0.00 -0.57 0.00 0.00 43.02 40.01 3kr4 s PHE 178 CO -0.06 0.10 0.45 0.27 -0.10 0.00 0.00 175.22 175.88 3kr4 n ASN 179 N 4.04 -0.07 0.10 1.36 0.23 -0.87 -4.70 115.26 115.35 3kr4 n ASN 179 Ca -0.09 -1.13 0.03 0.00 -0.53 0.00 0.00 54.58 52.86 3kr4 n ASN 179 Cb 0.51 -0.35 0.41 0.00 -2.08 0.00 0.00 39.78 38.27 3kr4 n ASN 179 CO 0.00 0.00 0.00 0.44 -0.93 0.00 0.00 177.26 176.77 3kr4 h ASP 180 N -0.68 0.27 0.00 0.53 3.32 -1.91 0.35 116.42 118.31 3kr4 h ASP 180 Ca -0.15 -0.04 0.00 0.00 0.02 0.00 0.00 57.03 56.86 3kr4 h ASP 180 Cb 0.41 -0.07 0.00 0.00 0.22 0.00 0.00 39.33 39.89 3kr4 h ASP 180 CO 0.10 0.36 0.00 0.59 -1.72 0.00 0.00 179.24 178.58 3kr4 n ASN 181 N -4.33 0.00 -1.29 6.45 3.02 -1.26 -4.85 115.26 113.00 3kr4 n ASN 181 Ca -0.00 -1.75 -0.13 0.00 -0.03 0.00 0.00 54.58 52.67 3kr4 n ASN 181 Cb 0.22 0.00 -0.02 0.00 -0.61 0.00 0.00 39.78 39.37 3kr4 n ASN 181 CO 0.00 0.00 0.00 0.29 -2.62 0.00 0.00 177.26 174.93 3kr4 n LYS 182 N -0.60 -0.97 -3.73 3.52 4.76 0.11 -4.99 118.16 116.26 3kr4 n LYS 182 Ca 0.05 0.72 -0.37 0.00 -2.87 0.00 0.00 58.31 55.83 3kr4 n LYS 182 Cb 0.02 -4.87 -0.12 0.00 -1.84 0.00 0.00 35.03 28.21 3kr4 n LYS 182 CO 0.00 0.00 0.00 -0.80 -1.37 0.00 0.00 177.40 175.23 3kr4 s ASN 183 N -2.57 5.25 0.11 4.39 0.02 -1.25 -4.80 114.94 116.09 3kr4 s ASN 183 Ca 0.00 -0.52 -0.33 0.00 -1.02 0.00 0.00 52.86 50.99 3kr4 s ASN 183 Cb 0.00 -1.93 -0.12 0.00 0.02 0.00 0.00 41.25 39.22 3kr4 s ASN 183 CO 0.00 -0.15 1.74 -1.54 0.02 0.00 0.00 177.10 177.17 3kr4 n SER 184 N 4.92 3.62 -4.33 -1.22 3.41 -1.26 -2.06 113.62 116.71 3kr4 n SER 184 Ca -0.15 1.03 -0.17 0.00 -0.26 0.00 0.00 58.87 59.32 3kr4 n SER 184 Cb 0.49 -1.48 -0.10 0.00 -0.26 0.00 0.00 64.21 62.86 3kr4 n SER 184 CO 0.00 0.00 0.00 0.68 -0.16 0.00 0.00 175.04 175.56 3kr4 s VAL 185 N 2.10 1.59 -0.12 -3.33 -7.23 0.16 -4.85 120.40 108.71 3kr4 s VAL 185 Ca 0.82 -2.17 -0.01 0.00 -1.81 0.00 0.00 61.98 58.80 3kr4 s VAL 185 Cb -0.59 -2.01 -0.02 0.00 0.56 0.00 0.00 36.38 34.32 3kr4 s VAL 185 CO 0.39 -0.62 -0.09 0.00 -0.31 0.00 0.00 175.10 174.47 3kr4 s ALA 186 N -3.06 2.82 0.11 1.32 0.00 -1.06 -2.03 121.76 119.86 3kr4 s ALA 186 Ca 0.21 -0.87 0.04 0.00 0.00 0.00 0.00 51.96 51.34 3kr4 s ALA 186 Cb 0.00 -1.31 -0.04 0.00 0.00 0.00 0.00 23.12 21.77 3kr4 s ALA 186 CO 0.06 0.32 -0.11 0.08 0.00 0.00 0.00 175.76 176.10 3kr4 s VAL 187 N 0.07 1.04 0.00 0.00 1.01 -0.64 -0.68 120.40 121.20 3kr4 s VAL 187 Ca -0.03 -1.69 0.00 0.00 0.00 0.00 0.00 61.98 60.27 3kr4 s VAL 187 Cb -0.14 -1.43 0.00 0.00 0.00 0.00 0.00 36.38 34.81 3kr4 s VAL 187 CO 0.04 -0.54 0.00 0.61 0.00 0.00 0.00 175.10 175.20 3kr4 n GLY 188 N 0.50 1.28 3.24 4.51 0.00 0.62 0.12 105.19 115.45 3kr4 n GLY 188 Ca -0.15 -0.85 -0.09 0.00 0.00 0.00 0.00 46.02 44.92 3kr4 n GLY 188 CO 0.00 0.00 0.00 -2.52 0.00 0.00 0.00 173.32 170.80 3kr4 s TYR 189 N -4.76 0.16 -0.07 1.61 1.13 -0.97 -1.14 117.35 113.31 3kr4 s TYR 189 Ca 0.00 -0.57 0.05 0.00 -1.41 0.00 0.00 57.07 55.14 3kr4 s TYR 189 Cb 0.00 -0.03 -0.00 0.00 -1.10 0.00 0.00 41.96 40.83 3kr4 s TYR 189 CO 0.00 -0.59 -0.23 0.08 -2.51 0.00 0.00 175.55 172.31 3kr4 s VAL 190 N -3.87 1.90 0.08 -3.49 1.01 -0.65 -2.49 120.40 112.90 3kr4 s VAL 190 Ca 0.07 -0.96 -0.30 0.00 0.00 0.00 0.00 61.98 60.79 3kr4 s VAL 190 Cb 0.04 -1.63 -0.05 0.00 0.00 0.00 0.00 36.38 34.74 3kr4 s VAL 190 CO -0.09 0.53 1.06 -0.83 0.00 0.00 0.00 175.10 175.76 3kr4 s GLY 191 N 0.12 2.80 -0.15 4.51 0.00 0.13 -2.29 107.32 112.43 3kr4 s GLY 191 Ca -0.10 0.69 0.16 0.00 0.00 0.00 0.00 44.72 45.47 3kr4 s GLY 191 CO 0.06 1.71 1.36 0.00 0.00 0.00 0.00 173.10 176.22 3kr4 n GLY 193 N -0.59 -0.64 0.00 0.00 0.00 0.10 -4.58 105.19 99.48 3kr4 n GLY 193 Ca 0.19 -1.14 0.00 0.00 0.00 0.00 0.00 46.02 45.08 3kr4 n GLY 193 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 3kr4 n SER 194 N 0.05 0.81 -4.51 1.61 3.41 -1.26 -1.95 113.62 111.78 3kr4 n SER 194 Ca 0.00 -1.07 -0.42 0.00 -0.26 0.00 0.00 58.87 57.11 3kr4 n SER 194 Cb 0.00 0.00 -0.09 0.00 -0.26 0.00 0.00 64.21 63.86 3kr4 n SER 194 CO 0.00 0.00 0.00 -0.69 -0.16 0.00 0.00 175.04 174.19 3kr4 s VAL 195 N -0.07 5.08 -1.16 -3.33 1.01 -1.26 -2.36 120.40 118.30 3kr4 s VAL 195 Ca 0.00 -0.13 0.04 0.00 0.00 0.00 0.00 61.98 61.89 3kr4 s VAL 195 Cb 0.00 -3.98 0.05 0.00 0.00 0.00 0.00 36.38 32.44 3kr4 s VAL 195 CO 0.00 -0.32 1.07 0.00 0.00 0.00 0.00 175.10 175.84 3kr4 n ALA 196 N 5.61 1.26 -3.93 5.51 0.00 -1.26 -4.13 120.51 123.57 3kr4 n ALA 196 Ca -0.07 -0.02 -0.30 0.00 0.00 0.00 0.00 53.44 53.05 3kr4 n ALA 196 Cb 0.48 -1.07 -0.15 0.00 0.00 0.00 0.00 19.45 18.71 3kr4 n ALA 196 CO 0.00 0.00 0.00 0.16 0.00 0.00 0.00 177.50 177.66 3kr4 s ASP 197 N -2.84 3.92 0.03 0.00 -4.77 -1.26 -4.66 116.67 107.10 3kr4 s ASP 197 Ca 0.03 -1.28 -0.30 0.00 -3.30 0.00 0.00 52.55 47.69 3kr4 s ASP 197 Cb 0.03 -1.18 -0.04 0.00 -1.09 0.00 0.00 42.92 40.64 3kr4 s ASP 197 CO 0.07 -0.26 0.99 -0.76 0.70 0.00 0.00 175.17 175.91 3kr4 s LEU 198 N 1.38 4.40 0.77 2.11 1.43 -1.26 -5.05 118.68 122.47 3kr4 s LEU 198 Ca -0.03 1.72 -0.11 0.00 -1.03 0.00 0.00 54.13 54.68 3kr4 s LEU 198 Cb -0.19 -3.58 0.05 0.00 0.03 0.00 0.00 46.19 42.51 3kr4 s LEU 198 CO -0.08 -0.22 1.08 -0.94 0.23 0.00 0.00 176.35 176.42 3kr4 s SER 199 N 0.74 4.64 0.36 2.29 1.04 -1.26 -4.79 113.70 116.72 3kr4 s SER 199 Ca 0.51 1.60 0.13 0.00 0.48 0.00 0.00 55.95 58.67 3kr4 s SER 199 Cb -0.22 -2.36 0.94 0.00 0.10 0.00 0.00 66.02 64.48 3kr4 s SER 199 CO 0.29 -1.92 1.80 -0.08 0.98 0.00 0.00 173.24 174.31 3kr4 h GLU 200 N -1.05 0.54 -0.30 4.02 4.22 -1.97 0.16 114.58 120.20 3kr4 h GLU 200 Ca -0.45 -0.03 -0.16 0.00 0.08 0.00 0.00 59.36 58.80 3kr4 h GLU 200 Cb 1.24 -0.12 -0.01 0.00 0.50 0.00 0.00 28.75 30.36 3kr4 h GLU 200 CO 0.55 0.36 -0.44 0.00 -2.18 0.00 0.00 179.01 177.30 3kr4 h ALA 201 N 1.63 0.65 -0.36 2.92 0.00 -1.95 -0.83 119.26 121.31 3kr4 h ALA 201 Ca 0.55 -0.47 -0.02 0.00 0.00 0.00 0.00 54.91 54.97 3kr4 h ALA 201 Cb 1.14 -0.11 -0.02 0.00 0.00 0.00 0.00 17.79 18.81 3kr4 h ALA 201 CO -0.30 0.67 0.15 -0.44 0.00 0.00 0.00 179.25 179.34 3kr4 h ASP 202 N 0.63 0.50 -0.76 0.00 3.32 -1.58 -1.95 116.42 116.57 3kr4 h ASP 202 Ca 0.04 -0.16 -0.04 0.00 0.02 0.00 0.00 57.03 56.89 3kr4 h ASP 202 Cb 1.01 -0.13 -0.03 0.00 0.22 0.00 0.00 39.33 40.40 3kr4 h ASP 202 CO 0.10 0.52 0.32 -0.03 -1.72 0.00 0.00 179.24 178.43 3kr4 h MET 203 N 0.44 1.12 -0.84 3.56 4.05 -0.67 -0.61 114.93 121.98 3kr4 h MET 203 Ca 0.12 -0.19 0.01 0.00 -0.28 0.00 0.00 59.70 59.35 3kr4 h MET 203 Cb 0.17 -0.19 -0.04 0.00 -0.80 0.00 0.00 31.60 30.75 3kr4 h MET 203 CO -0.01 0.90 0.54 -0.22 0.23 0.00 0.00 176.91 178.35 3kr4 h LYS 204 N 1.08 1.11 -0.76 0.39 3.64 -1.08 -0.68 116.57 120.28 3kr4 h LYS 204 Ca 0.25 -0.08 0.01 0.00 -1.27 0.00 0.00 60.65 59.56 3kr4 h LYS 204 Cb 0.19 -0.25 -0.04 0.00 -0.41 0.00 0.00 32.23 31.72 3kr4 h LYS 204 CO -0.02 0.75 0.49 -0.09 -2.27 0.00 0.00 179.45 178.31 3kr4 h ARG 205 N 1.14 1.00 -0.35 1.90 2.43 -0.85 -0.06 114.38 119.60 3kr4 h ARG 205 Ca 0.31 -0.07 -0.01 0.00 -0.81 0.00 0.00 59.98 59.40 3kr4 h ARG 205 Cb -0.11 -0.22 -0.02 0.00 -0.42 0.00 0.00 29.97 29.20 3kr4 h ARG 205 CO -0.06 0.67 0.19 0.28 -1.51 0.00 0.00 179.97 179.54 3kr4 h VAL 206 N 1.03 1.13 -0.53 0.20 2.07 -0.73 -2.42 116.25 117.00 3kr4 h VAL 206 Ca 0.28 -0.34 0.02 0.00 0.82 0.00 0.00 66.70 67.47 3kr4 h VAL 206 Cb -0.10 0.73 -0.03 0.00 -1.52 0.00 0.00 31.29 30.37 3kr4 h VAL 206 CO -0.06 0.14 0.33 0.58 0.02 0.00 0.00 177.57 178.58 3kr4 h VAL 207 N 0.44 1.08 -0.68 2.57 2.07 -0.61 -2.03 116.25 119.09 3kr4 h VAL 207 Ca 0.12 -0.23 -0.02 0.00 0.82 0.00 0.00 66.70 67.39 3kr4 h VAL 207 Cb 0.05 0.36 -0.03 0.00 -1.52 0.00 0.00 31.29 30.15 3kr4 h VAL 207 CO -0.02 0.12 0.33 -0.07 0.02 0.00 0.00 177.57 177.95 3kr4 h LEU 208 N 0.66 0.86 -0.22 2.57 4.07 -0.92 0.18 115.31 122.52 3kr4 h LEU 208 Ca 0.21 -0.09 -0.01 0.00 0.08 0.00 0.00 57.88 58.07 3kr4 h LEU 208 Cb -0.01 -0.22 -0.01 0.00 1.08 0.00 0.00 40.66 41.50 3kr4 h LEU 208 CO -0.08 0.72 0.11 0.28 -1.08 0.00 0.00 178.44 178.39 3kr4 h SER 209 N 0.95 0.28 -0.52 -0.43 0.02 -1.16 -1.53 113.55 111.17 3kr4 h SER 209 Ca 0.24 -0.12 0.02 0.00 -0.84 0.00 0.00 61.79 61.09 3kr4 h SER 209 Cb 0.09 -0.07 -0.03 0.00 0.14 0.00 0.00 62.40 62.52 3kr4 h SER 209 CO -0.03 0.32 0.32 0.25 -1.14 0.00 0.00 176.83 176.55 3kr4 h LEU 210 N 0.22 0.53 -1.13 5.07 5.85 -0.82 -2.49 115.31 122.54 3kr4 h LEU 210 Ca 0.07 -0.00 0.05 0.00 0.84 0.00 0.00 57.88 58.84 3kr4 h LEU 210 Cb 0.11 -0.12 -0.05 0.00 0.37 0.00 0.00 40.66 40.97 3kr4 h LEU 210 CO -0.01 0.38 0.59 0.58 -0.34 0.00 0.00 178.44 179.64 3kr4 h VAL 211 N 0.65 1.12 0.00 1.05 2.07 -0.52 -1.58 116.25 119.04 3kr4 h VAL 211 Ca 0.20 -0.38 -0.06 0.00 0.82 0.00 0.00 66.70 67.29 3kr4 h VAL 211 Cb -0.01 -0.07 -0.01 0.00 -1.52 0.00 0.00 31.29 29.68 3kr4 h VAL 211 CO -0.08 0.20 -0.27 0.71 0.02 0.00 0.00 177.57 178.15 3kr4 h THR 212 N 1.10 1.04 0.00 2.57 1.35 -0.84 0.37 112.91 118.49 3kr4 h THR 212 Ca 0.37 -0.99 -0.04 0.00 -0.55 0.00 0.00 66.41 65.20 3kr4 h THR 212 Cb 0.08 1.56 -0.01 0.00 -1.73 0.00 0.00 68.15 68.05 3kr4 h THR 212 CO -0.12 0.27 -0.21 0.24 -0.25 0.00 0.00 175.52 175.45 3kr4 h MET 213 N 0.00 0.00 0.03 4.72 2.07 -1.00 -3.20 114.93 117.54 3kr4 h MET 213 Ca -0.00 0.00 -0.25 0.00 -2.07 0.00 0.00 59.70 57.38 3kr4 h MET 213 Cb 0.54 0.00 -0.03 0.00 -1.87 0.00 0.00 31.60 30.24 3kr4 h MET 213 CO 0.04 0.21 -1.27 -0.07 1.07 0.00 0.00 176.91 176.88 3kr4 h LEU 214 N 0.00 0.09 -9.99 1.22 3.38 -0.37 -3.44 115.31 106.20 3kr4 h LEU 214 Ca -0.00 -0.11 -0.47 0.00 0.09 0.00 0.00 57.88 57.39 3kr4 h LEU 214 Cb 0.62 -0.03 0.00 0.00 0.09 0.00 0.00 40.66 41.34 3kr4 h LEU 214 CO 0.03 1.09 0.37 -1.00 0.09 0.00 0.00 178.44 179.02 3kr4 s HIS 215 N -2.66 3.33 -1.37 1.13 3.76 -0.32 -3.64 115.29 115.51 3kr4 s HIS 215 Ca -0.02 1.65 -0.09 0.00 -0.15 0.00 0.00 55.06 56.45 3kr4 s HIS 215 Cb 0.09 -3.00 0.02 0.00 1.11 0.00 0.00 32.58 30.79 3kr4 s HIS 215 CO 0.83 -0.35 1.17 -0.25 -0.85 0.00 0.00 174.74 175.29 3kr4 n ASP 216 N -0.22 -6.21 -3.16 1.40 10.43 -1.26 -4.93 116.55 112.59 3kr4 n ASP 216 Ca 0.06 -0.56 0.04 0.00 2.57 0.00 0.00 54.79 56.89 3kr4 n ASP 216 Cb 0.51 -4.93 -0.00 0.00 1.84 0.00 0.00 41.12 38.54 3kr4 n ASP 216 CO 0.00 0.00 0.00 0.21 -1.07 0.00 0.00 177.20 176.34 3kr4 s ASN 217 N -3.33 -1.52 -0.72 -2.24 3.84 -1.24 -5.09 114.94 104.63 3kr4 s ASN 217 Ca 0.59 0.29 -0.26 0.00 0.21 0.00 0.00 52.86 53.70 3kr4 s ASN 217 Cb -0.26 2.03 -0.08 0.00 -0.55 0.00 0.00 41.25 42.38 3kr4 s ASN 217 CO 0.74 -0.29 2.21 -0.54 -2.79 0.00 0.00 177.10 176.42 3kr4 s LYS 218 N 2.82 2.11 0.05 0.43 1.02 -1.26 -4.92 119.74 119.99 3kr4 s LYS 218 Ca 0.12 0.52 0.09 0.00 0.02 0.00 0.00 55.97 56.73 3kr4 s LYS 218 Cb -0.11 -4.75 -0.03 0.00 -0.52 0.00 0.00 37.83 32.43 3kr4 s LYS 218 CO -0.25 -3.65 -0.26 -0.51 -0.92 0.00 0.00 175.35 169.76 3kr4 s LEU 219 N 12.13 2.18 0.01 3.17 1.43 -1.26 -5.02 118.68 131.32 3kr4 s LEU 219 Ca 0.84 -0.60 0.22 0.00 -1.03 0.00 0.00 54.13 53.56 3kr4 s LEU 219 Cb -0.12 -1.28 -0.07 0.00 0.03 0.00 0.00 46.19 44.75 3kr4 s LEU 219 CO 0.12 0.25 0.95 -1.54 0.23 0.00 0.00 176.35 176.36 3kr4 n SER 220 N 1.72 0.69 -3.69 2.29 3.41 -1.26 -3.73 113.62 113.04 3kr4 n SER 220 Ca -0.17 -0.53 -0.11 0.00 -0.26 0.00 0.00 58.87 57.80 3kr4 n SER 220 Cb 0.52 0.97 -0.09 0.00 -0.26 0.00 0.00 64.21 65.35 3kr4 n SER 220 CO 0.00 0.00 0.00 -0.75 -0.16 0.00 0.00 175.04 174.13 3kr4 s LYS 221 N -3.13 0.54 -0.07 4.33 2.20 -1.26 -0.79 119.74 121.56 3kr4 s LYS 221 Ca 0.05 0.82 0.03 0.00 -0.36 0.00 0.00 55.97 56.52 3kr4 s LYS 221 Cb 0.15 0.15 -0.02 0.00 -1.51 0.00 0.00 37.83 36.61 3kr4 s LYS 221 CO 0.83 -0.12 -0.17 -1.17 -0.36 0.00 0.00 175.35 174.37 3kr4 s LEU 222 N 0.91 2.54 -0.10 5.43 2.96 -0.62 -1.35 118.68 128.45 3kr4 s LEU 222 Ca -0.05 -0.32 0.04 0.00 -0.22 0.00 0.00 54.13 53.57 3kr4 s LEU 222 Cb -0.06 -1.52 -0.00 0.00 0.50 0.00 0.00 46.19 45.11 3kr4 s LEU 222 CO -0.08 0.27 -0.23 -0.89 -1.32 0.00 0.00 176.35 174.10 3kr4 s THR 223 N -0.27 2.18 -0.14 3.68 2.01 0.47 -0.03 115.64 123.53 3kr4 s THR 223 Ca 0.01 -0.98 0.01 0.00 0.31 0.00 0.00 61.69 61.04 3kr4 s THR 223 Cb -0.13 -1.83 -0.00 0.00 0.01 0.00 0.00 72.50 70.55 3kr4 s THR 223 CO 0.03 0.56 -0.17 -0.69 -0.69 0.00 0.00 174.62 173.66 3kr4 s VAL 224 N 0.24 2.59 -0.29 3.82 1.01 0.92 -0.10 120.40 128.59 3kr4 s VAL 224 Ca -0.15 -0.81 -0.03 0.00 0.00 0.00 0.00 61.98 60.99 3kr4 s VAL 224 Cb -0.17 -2.08 0.03 0.00 0.00 0.00 0.00 36.38 34.17 3kr4 s VAL 224 CO 0.08 0.52 0.01 -0.69 0.00 0.00 0.00 175.10 175.02 3kr4 s VAL 225 N 0.69 3.26 -0.51 2.92 1.01 0.19 -0.86 120.40 127.09 3kr4 s VAL 225 Ca -0.08 -1.08 -0.29 0.00 0.00 0.00 0.00 61.98 60.53 3kr4 s VAL 225 Cb -0.16 -2.75 0.03 0.00 0.00 0.00 0.00 36.38 33.50 3kr4 s VAL 225 CO 0.02 0.03 1.18 -0.36 0.00 0.00 0.00 175.10 175.97 3kr4 s PHE 226 N 1.35 2.71 -0.26 5.22 0.40 0.02 -0.87 117.98 126.55 3kr4 s PHE 226 Ca -0.01 0.62 0.12 0.00 -0.60 0.00 0.00 56.93 57.06 3kr4 s PHE 226 Cb -0.18 -4.46 0.57 0.00 0.51 0.00 0.00 43.02 39.46 3kr4 s PHE 226 CO -0.01 -1.43 1.53 0.39 0.70 0.00 0.00 175.22 176.39 3kr4 n GLU 227 N 8.06 2.64 -4.43 0.44 1.02 -0.47 -4.68 120.64 123.22 3kr4 n GLU 227 Ca 0.11 -3.01 -0.22 0.00 -0.02 0.00 0.00 57.16 54.02 3kr4 n GLU 227 Cb 0.49 -1.92 -0.10 0.00 -0.02 0.00 0.00 31.44 29.89 3kr4 n GLU 227 CO 0.00 0.00 0.00 0.96 1.18 0.00 0.00 177.13 179.27 3kr4 s ILE 228 N -3.03 1.91 -0.10 -3.67 -4.36 -1.22 -4.47 121.20 106.25 3kr4 s ILE 228 Ca 0.46 -2.21 -0.15 0.00 -0.26 0.00 0.00 60.65 58.49 3kr4 s ILE 228 Cb 0.39 -2.35 -0.05 0.00 1.25 0.00 0.00 42.46 41.70 3kr4 s ILE 228 CO 0.07 -0.38 0.38 0.21 0.24 0.00 0.00 174.94 175.46 3kr4 s ASN 229 N -3.45 6.63 -0.17 4.36 3.84 -1.26 -5.00 114.94 119.89 3kr4 s ASN 229 Ca 0.28 0.74 -0.07 0.00 0.21 0.00 0.00 52.86 54.03 3kr4 s ASN 229 Cb 0.01 -2.23 0.07 0.00 -0.55 0.00 0.00 41.25 38.55 3kr4 s ASN 229 CO 0.12 0.14 0.36 0.54 -2.79 0.00 0.00 177.10 175.47 3kr4 s VAL 230 N 0.05 -0.38 1.12 -5.21 0.11 -1.26 -4.81 120.40 110.01 3kr4 s VAL 230 Ca 0.22 0.18 -0.17 0.00 -2.93 0.00 0.00 61.98 59.27 3kr4 s VAL 230 Cb -0.15 -0.57 0.25 0.00 -1.53 0.00 0.00 36.38 34.38 3kr4 s VAL 230 CO 0.09 0.07 1.13 1.51 -3.33 0.00 0.00 175.10 174.57 3kr4 s ASP 231 N 2.14 1.66 0.17 3.54 3.84 -1.26 -4.79 116.67 121.97 3kr4 s ASP 231 Ca -0.04 0.73 -0.11 0.00 -0.00 0.00 0.00 52.55 53.14 3kr4 s ASP 231 Cb -0.11 -1.07 0.06 0.00 -1.38 0.00 0.00 42.92 40.43 3kr4 s ASP 231 CO -0.11 -3.68 1.67 0.11 -0.00 0.00 0.00 175.17 173.16 3kr4 h LYS 232 N -2.28 0.97 -0.61 2.11 1.57 -1.99 -1.36 116.57 114.99 3kr4 h LYS 232 Ca -0.47 -0.26 -0.05 0.00 -1.87 0.00 0.00 60.65 58.00 3kr4 h LYS 232 Cb 1.30 -0.12 -0.03 0.00 0.08 0.00 0.00 32.23 33.46 3kr4 h LYS 232 CO 0.42 0.92 0.19 -0.91 -0.57 0.00 0.00 179.45 179.49 3kr4 h ASN 233 N 0.88 0.85 0.81 0.86 2.35 -1.93 -1.87 115.58 117.53 3kr4 h ASN 233 Ca 0.18 -0.14 -0.16 0.00 -0.55 0.00 0.00 56.30 55.64 3kr4 h ASN 233 Cb 0.41 -0.22 -0.02 0.00 0.05 0.00 0.00 38.32 38.53 3kr4 h ASN 233 CO 0.01 0.80 -0.74 0.25 -1.65 0.00 0.00 177.43 176.09 3kr4 h LEU 234 N 0.89 0.00 -0.35 1.61 5.85 -1.83 -0.46 115.31 121.03 3kr4 h LEU 234 Ca 0.20 0.00 -0.05 0.00 0.84 0.00 0.00 57.88 58.87 3kr4 h LEU 234 Cb 0.25 0.00 -0.01 0.00 0.37 0.00 0.00 40.66 41.27 3kr4 h LEU 234 CO -0.01 0.74 0.01 0.15 -0.34 0.00 0.00 178.44 178.99 3kr4 h PHE 235 N 0.00 0.66 -0.60 1.25 3.57 -1.07 -0.46 116.94 120.30 3kr4 h PHE 235 Ca -0.01 -0.11 -0.09 0.00 3.53 0.00 0.00 57.97 61.29 3kr4 h PHE 235 Cb 1.35 -0.17 -0.02 0.00 2.79 0.00 0.00 35.95 39.89 3kr4 h PHE 235 CO 0.00 0.71 0.02 -0.09 -2.23 0.00 0.00 178.31 176.72 3kr4 h ARG 236 N 0.42 1.03 -0.71 1.11 2.43 -1.26 -2.47 114.38 114.93 3kr4 h ARG 236 Ca 0.10 -0.31 -0.01 0.00 -0.81 0.00 0.00 59.98 58.95 3kr4 h ARG 236 Cb 0.44 -0.10 -0.03 0.00 -0.42 0.00 0.00 29.97 29.86 3kr4 h ARG 236 CO 0.02 1.00 0.41 0.35 -1.51 0.00 0.00 179.97 180.23 3kr4 h PHE 237 N 0.95 0.96 -0.24 2.20 3.57 -0.84 -0.43 116.94 123.11 3kr4 h PHE 237 Ca 0.17 -0.01 0.05 0.00 3.53 0.00 0.00 57.97 61.72 3kr4 h PHE 237 Cb 0.52 -0.31 -0.05 0.00 2.79 0.00 0.00 35.95 38.90 3kr4 h PHE 237 CO 0.04 0.66 -0.10 0.35 -2.23 0.00 0.00 178.31 177.03 3kr4 h PHE 238 N 0.97 -0.23 -0.22 0.41 3.57 -0.65 -0.28 116.94 120.52 3kr4 h PHE 238 Ca 0.25 0.03 -0.06 0.00 3.53 0.00 0.00 57.97 61.72 3kr4 h PHE 238 Cb 0.00 0.14 -0.01 0.00 2.79 0.00 0.00 35.95 38.87 3kr4 h PHE 238 CO -0.01 -0.16 -0.10 -0.07 -2.23 0.00 0.00 178.31 175.75 3kr4 h LEU 239 N -0.06 0.46 -0.46 0.59 4.07 -1.14 0.23 115.31 119.01 3kr4 h LEU 239 Ca 0.13 -0.41 0.07 0.00 0.08 0.00 0.00 57.88 57.75 3kr4 h LEU 239 Cb 0.25 -0.13 -0.06 0.00 1.08 0.00 0.00 40.66 41.80 3kr4 h LEU 239 CO -0.28 0.76 0.10 -0.33 -1.08 0.00 0.00 178.44 177.61 3kr4 h GLU 240 N 0.15 0.23 -0.22 1.13 5.08 -0.97 0.98 114.58 120.96 3kr4 h GLU 240 Ca 0.05 -0.01 -0.06 0.00 -1.00 0.00 0.00 59.36 58.33 3kr4 h GLU 240 Cb 0.59 -0.05 -0.01 0.00 0.50 0.00 0.00 28.75 29.78 3kr4 h GLU 240 CO 0.03 0.15 -0.10 1.15 -1.00 0.00 0.00 179.01 179.24 3kr4 h THR 241 N 0.23 1.30 -0.00 1.13 2.02 -0.98 -0.96 112.91 115.65 3kr4 h THR 241 Ca 0.22 -1.16 0.03 0.00 0.77 0.00 0.00 66.41 66.28 3kr4 h THR 241 Cb 0.28 1.60 -0.04 0.00 -1.74 0.00 0.00 68.15 68.25 3kr4 h THR 241 CO -0.29 0.35 -0.22 0.25 0.37 0.00 0.00 175.52 175.99 3kr4 h LEU 242 N 0.16 -0.65 -0.18 2.58 5.85 -0.67 0.96 115.31 123.37 3kr4 h LEU 242 Ca 0.05 0.09 0.03 0.00 0.84 0.00 0.00 57.88 58.90 3kr4 h LEU 242 Cb 0.59 0.27 -0.03 0.00 0.37 0.00 0.00 40.66 41.86 3kr4 h LEU 242 CO 0.03 -0.29 -0.03 -0.26 -0.34 0.00 0.00 178.44 177.55 3kr4 h PHE 243 N -0.35 -0.07 -0.20 1.25 0.04 -0.75 -0.38 116.94 116.48 3kr4 h PHE 243 Ca 0.06 0.02 -0.01 0.00 2.80 0.00 0.00 57.97 60.84 3kr4 h PHE 243 Cb 0.43 0.06 -0.01 0.00 2.20 0.00 0.00 35.95 38.63 3kr4 h PHE 243 CO -0.26 -0.06 0.10 -0.92 -0.60 0.00 0.00 178.31 176.56 3kr4 h TYR 244 N 0.01 0.28 -0.04 -0.55 3.20 -1.02 -2.19 116.97 116.67 3kr4 h TYR 244 Ca 0.08 -0.01 -0.13 0.00 3.14 0.00 0.00 58.73 61.81 3kr4 h TYR 244 Cb 0.12 -0.09 -0.01 0.00 1.54 0.00 0.00 36.73 38.29 3kr4 h TYR 244 CO -0.19 0.29 -0.56 0.93 -1.64 0.00 0.00 178.16 176.99 3kr4 h GLU 245 N 0.19 0.12 -0.20 1.82 4.39 -0.70 -3.05 114.58 117.15 3kr4 h GLU 245 Ca 0.07 -0.07 -0.16 0.00 0.34 0.00 0.00 59.36 59.54 3kr4 h GLU 245 Cb 0.11 0.01 -0.01 0.00 -0.10 0.00 0.00 28.75 28.77 3kr4 h GLU 245 CO -0.01 0.64 -0.52 -0.92 -1.16 0.00 0.00 179.01 177.04 3kr4 h TYR 246 N 0.09 0.71 -3.13 4.33 3.20 -1.00 -3.44 116.97 117.72 3kr4 h TYR 246 Ca -0.00 -0.24 -0.53 0.00 3.14 0.00 0.00 58.73 61.10 3kr4 h TYR 246 Cb 1.01 -0.14 0.04 0.00 1.54 0.00 0.00 36.73 39.18 3kr4 h TYR 246 CO 0.01 0.97 0.75 1.41 -1.64 0.00 0.00 178.16 179.66 3kr4 s MET 247 N -4.04 4.30 -0.14 1.82 1.75 -0.83 -5.00 119.30 117.16 3kr4 s MET 247 Ca -0.07 2.18 -0.00 0.00 -1.25 0.00 0.00 55.69 56.54 3kr4 s MET 247 Cb 0.11 -3.19 -0.01 0.00 2.84 0.00 0.00 34.83 34.59 3kr4 s MET 247 CO 0.84 -0.43 -0.14 0.99 -0.65 0.00 0.00 175.02 175.64 3kr4 s THR 248 N 0.65 2.92 -0.61 10.11 2.01 -1.26 -4.97 115.64 124.49 3kr4 s THR 248 Ca 0.63 -0.70 -0.24 0.00 0.31 0.00 0.00 61.69 61.69 3kr4 s THR 248 Cb -0.39 -2.23 0.05 0.00 0.01 0.00 0.00 72.50 69.94 3kr4 s THR 248 CO 0.35 0.52 0.98 -0.62 -0.69 0.00 0.00 174.62 175.15 3kr4 s ASP 249 N 0.55 6.26 -0.23 3.53 -1.08 -1.26 -4.89 116.67 119.55 3kr4 s ASP 249 Ca -0.09 -0.59 0.14 0.00 -0.52 0.00 0.00 52.55 51.49 3kr4 s ASP 249 Cb -0.16 -2.44 0.64 0.00 -1.46 0.00 0.00 42.92 39.50 3kr4 s ASP 249 CO 0.04 -1.36 1.57 -0.62 0.52 0.00 0.00 175.17 175.32 3kr4 n GLU 250 N 7.71 3.48 -0.03 4.34 1.02 -1.26 -4.72 120.64 131.18 3kr4 n GLU 250 Ca -0.00 -3.00 0.02 0.00 -0.02 0.00 0.00 57.16 54.16 3kr4 n GLU 250 Cb 0.47 -2.01 0.34 0.00 -0.02 0.00 0.00 31.44 30.22 3kr4 n GLU 250 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 3kr4 h ARG 251 N 2.44 0.60 -0.56 3.49 3.08 -1.98 -2.39 114.38 119.07 3kr4 h ARG 251 Ca 0.06 -0.07 0.00 0.00 0.07 0.00 0.00 59.98 60.04 3kr4 h ARG 251 Cb 1.75 -0.12 0.00 0.00 0.08 0.00 0.00 29.97 31.68 3kr4 h ARG 251 CO 0.39 0.49 0.00 1.19 -1.07 0.00 0.00 179.97 180.96 3kr4 n PHE 252 N -4.39 0.74 -2.81 3.04 3.01 -1.26 -4.91 117.46 110.88 3kr4 n PHE 252 Ca 0.03 -0.43 -0.39 0.00 1.01 0.00 0.00 57.45 57.67 3kr4 n PHE 252 Cb 0.13 -0.01 -0.06 0.00 -0.01 0.00 0.00 39.48 39.53 3kr4 n PHE 252 CO 0.00 0.00 0.00 0.15 1.01 0.00 0.00 176.76 177.92 3kr4 s LYS 253 N -1.10 4.69 0.00 -1.08 -0.14 -0.90 -4.97 119.74 116.23 3kr4 s LYS 253 Ca 0.41 1.35 0.00 0.00 -1.36 0.00 0.00 55.97 56.37 3kr4 s LYS 253 Cb 0.22 -3.08 0.00 0.00 -1.68 0.00 0.00 37.83 33.29 3kr4 s LYS 253 CO 0.29 0.43 0.00 0.45 -0.76 0.00 0.00 175.35 175.76 3kr4 n SER 254 N 1.11 0.00 -0.08 2.83 2.88 -1.26 -4.83 113.62 114.27 3kr4 n SER 254 Ca -0.01 0.00 0.13 0.00 -1.33 0.00 0.00 58.87 57.66 3kr4 n SER 254 Cb 0.49 0.00 0.43 0.00 -0.75 0.00 0.00 64.21 64.37 3kr4 n SER 254 CO 0.00 0.00 0.00 0.35 -1.23 0.00 0.00 175.04 174.16 3kr4 n THR 255 N -2.42 0.00 -1.61 2.46 -2.24 -1.26 -4.28 114.28 104.93 3kr4 n THR 255 Ca 0.00 -0.04 0.06 0.00 -2.27 0.00 0.00 64.05 61.80 3kr4 n THR 255 Cb 0.00 0.06 0.20 0.00 -2.10 0.00 0.00 70.33 68.49 3kr4 n THR 255 CO 0.00 0.00 0.00 -0.67 -0.57 0.00 0.00 175.07 173.83 3kr4 n ASP 256 N -1.20 1.71 -4.75 3.42 2.03 -1.26 -5.04 116.55 111.45 3kr4 n ASP 256 Ca 0.09 -3.82 -0.36 0.00 0.52 0.00 0.00 54.79 51.23 3kr4 n ASP 256 Cb 0.32 -0.52 0.04 0.00 -0.72 0.00 0.00 41.12 40.24 3kr4 n ASP 256 CO 0.00 0.00 0.00 -0.54 -1.92 0.00 0.00 177.20 174.74 3kr4 s LYS 257 N -3.12 2.93 -0.69 -0.67 1.02 -1.26 -4.93 119.74 113.03 3kr4 s LYS 257 Ca 0.38 1.86 -0.27 0.00 0.02 0.00 0.00 55.97 57.96 3kr4 s LYS 257 Cb 0.37 -1.93 0.03 0.00 -0.52 0.00 0.00 37.83 35.78 3kr4 s LYS 257 CO -0.07 -1.25 1.25 1.21 -0.92 0.00 0.00 175.35 175.57 3kr4 s ASN 258 N -1.55 6.25 0.11 2.83 3.84 -1.26 -4.87 114.94 120.29 3kr4 s ASN 258 Ca 0.78 -0.29 0.11 0.00 0.21 0.00 0.00 52.86 53.67 3kr4 s ASN 258 Cb -0.31 -2.55 0.53 0.00 -0.55 0.00 0.00 41.25 38.36 3kr4 s ASN 258 CO 0.34 -1.72 1.34 0.55 -2.79 0.00 0.00 177.10 174.82 3kr4 n VAL 259 N 6.46 1.44 0.59 -5.21 3.14 -1.26 -2.60 118.33 120.88 3kr4 n VAL 259 Ca 0.05 0.49 0.06 0.00 -2.96 0.00 0.00 64.34 61.98 3kr4 n VAL 259 Cb 0.49 -1.44 -0.08 0.00 -1.06 0.00 0.00 33.84 31.75 3kr4 n VAL 259 CO 0.00 0.00 0.00 0.59 -6.46 0.00 0.00 176.83 170.96 3kr4 n ASN 260 N -1.79 0.74 -4.65 6.55 3.02 -1.26 -4.94 115.26 112.93 3kr4 n ASN 260 Ca 0.00 -0.75 -0.42 0.00 -0.03 0.00 0.00 54.58 53.38 3kr4 n ASN 260 Cb 0.06 1.06 -0.03 0.00 -0.61 0.00 0.00 39.78 40.26 3kr4 n ASN 260 CO 0.00 0.00 0.00 -0.04 -2.62 0.00 0.00 177.26 174.60 3kr4 s MET 261 N -2.35 3.98 -0.01 3.52 -1.94 -1.07 -4.88 119.30 116.55 3kr4 s MET 261 Ca 0.04 2.44 0.03 0.00 -1.71 0.00 0.00 55.69 56.49 3kr4 s MET 261 Cb 0.10 -4.17 -0.01 0.00 2.01 0.00 0.00 34.83 32.76 3kr4 s MET 261 CO 0.56 -1.14 -0.09 -1.21 -0.01 0.00 0.00 175.02 173.13 3kr4 s GLU 262 N 4.72 0.80 0.02 2.03 2.02 -1.26 -5.07 118.70 121.96 3kr4 s GLU 262 Ca 0.88 -0.34 -0.01 0.00 0.02 0.00 0.00 54.97 55.52 3kr4 s GLU 262 Cb -0.39 -0.77 -0.04 0.00 0.10 0.00 0.00 34.13 33.02 3kr4 s GLU 262 CO 0.39 0.19 0.19 0.71 0.02 0.00 0.00 175.26 176.76 3kr4 s TYR 263 N -0.16 3.53 0.76 1.61 2.02 -1.26 -4.80 117.35 119.05 3kr4 s TYR 263 Ca 0.03 0.31 -0.15 0.00 -0.37 0.00 0.00 57.07 56.88 3kr4 s TYR 263 Cb -0.04 -1.80 0.05 0.00 -0.40 0.00 0.00 41.96 39.77 3kr4 s TYR 263 CO -0.00 0.62 1.15 0.44 -1.57 0.00 0.00 175.55 176.19 3kr4 n ILE 264 N 0.66 2.76 0.77 2.71 -5.35 -1.24 -4.85 119.36 114.81 3kr4 n ILE 264 Ca -0.08 -0.30 0.08 0.00 -0.27 0.00 0.00 62.75 62.17 3kr4 n ILE 264 Cb 0.52 -1.22 -0.10 0.00 -1.74 0.00 0.00 39.64 37.10 3kr4 n ILE 264 CO 0.00 0.00 0.00 0.29 -1.76 0.00 0.00 176.55 175.08 3kr4 n LYS 265 N -2.65 1.40 -3.79 6.28 4.76 0.03 -4.68 118.16 119.51 3kr4 n LYS 265 Ca 0.14 -0.01 -0.13 0.00 -2.87 0.00 0.00 58.31 55.45 3kr4 n LYS 265 Cb 0.50 -1.30 -0.13 0.00 -1.84 0.00 0.00 35.03 32.26 3kr4 n LYS 265 CO 0.00 0.00 0.00 -1.01 -1.37 0.00 0.00 177.40 175.02 3kr4 s HIS 266 N -2.61 -0.20 -0.14 2.13 3.76 -1.06 -1.24 115.29 115.93 3kr4 s HIS 266 Ca 0.06 0.50 0.01 0.00 -0.15 0.00 0.00 55.06 55.47 3kr4 s HIS 266 Cb 0.13 0.03 0.02 0.00 1.11 0.00 0.00 32.58 33.87 3kr4 s HIS 266 CO 0.69 -0.12 -0.16 -1.17 -0.85 0.00 0.00 174.74 173.13 3kr4 s LEU 267 N 0.42 1.79 -0.10 0.89 2.96 0.34 -1.59 118.68 123.40 3kr4 s LEU 267 Ca -0.03 -0.50 -0.03 0.00 -0.22 0.00 0.00 54.13 53.35 3kr4 s LEU 267 Cb -0.04 -1.22 -0.03 0.00 0.50 0.00 0.00 46.19 45.40 3kr4 s LEU 267 CO -0.02 -0.02 0.03 -0.83 -1.32 0.00 0.00 176.35 174.19 3kr4 s GLY 268 N 1.26 1.90 -0.07 7.98 0.00 0.96 -1.14 107.32 118.21 3kr4 s GLY 268 Ca 0.01 -0.77 0.01 0.00 0.00 0.00 0.00 44.72 43.96 3kr4 s GLY 268 CO -0.08 -0.50 -0.08 0.14 0.00 0.00 0.00 173.10 172.59 3kr4 s VAL 269 N -0.84 0.87 -0.16 1.40 1.01 0.61 -0.05 120.40 123.24 3kr4 s VAL 269 Ca 0.13 -0.27 -0.04 0.00 0.00 0.00 0.00 61.98 61.80 3kr4 s VAL 269 Cb -0.12 -0.86 -0.03 0.00 0.00 0.00 0.00 36.38 35.38 3kr4 s VAL 269 CO 0.03 0.31 -0.04 -0.31 0.00 0.00 0.00 175.10 175.09 3kr4 s TYR 270 N 1.16 3.01 0.02 5.22 1.51 -0.04 -0.19 117.35 128.04 3kr4 s TYR 270 Ca -0.06 -0.33 -0.18 0.00 -1.01 0.00 0.00 57.07 55.49 3kr4 s TYR 270 Cb -0.14 -1.96 0.03 0.00 -0.11 0.00 0.00 41.96 39.78 3kr4 s TYR 270 CO -0.02 -0.06 0.40 -1.50 -1.11 0.00 0.00 175.55 173.27 3kr4 s ILE 271 N 0.40 0.05 0.40 2.71 2.07 -0.90 -0.80 121.20 125.13 3kr4 s ILE 271 Ca -0.04 -0.44 -0.25 0.00 -1.41 0.00 0.00 60.65 58.50 3kr4 s ILE 271 Cb -0.14 -0.87 -0.08 0.00 0.13 0.00 0.00 42.46 41.49 3kr4 s ILE 271 CO 0.03 -0.24 1.20 0.54 -1.91 0.00 0.00 174.94 174.55 3kr4 s ASN 272 N -1.77 6.46 -1.36 4.50 2.20 -1.26 -1.42 114.94 122.29 3kr4 s ASN 272 Ca -0.08 2.41 -0.03 0.00 -0.94 0.00 0.00 52.86 54.22 3kr4 s ASN 272 Cb -0.02 -2.62 0.02 0.00 -2.00 0.00 0.00 41.25 36.63 3kr4 s ASN 272 CO 0.00 -0.72 0.79 0.59 -2.94 0.00 0.00 177.10 174.82 3kr4 n ASN 273 N 0.06 -2.19 -0.29 3.54 3.02 -1.26 -4.88 115.26 113.26 3kr4 n ASN 273 Ca 0.04 -0.79 0.12 0.00 -0.03 0.00 0.00 54.58 53.91 3kr4 n ASN 273 Cb 0.46 -4.08 0.28 0.00 -0.61 0.00 0.00 39.78 35.82 3kr4 n ASN 273 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 3kr4 h ALA 274 N 0.90 1.29 -0.24 5.41 0.00 -1.83 -2.35 119.26 122.44 3kr4 h ALA 274 Ca -0.60 0.18 0.06 0.00 0.00 0.00 0.00 54.91 54.55 3kr4 h ALA 274 Cb 1.36 0.21 -0.01 0.00 0.00 0.00 0.00 17.79 19.35 3kr4 h ALA 274 CO 0.59 -0.37 0.17 -0.44 0.00 0.00 0.00 179.25 179.19 3kr4 h ASP 275 N 0.32 0.03 1.53 0.00 3.32 -1.93 0.17 116.42 119.86 3kr4 h ASP 275 Ca 0.53 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.58 3kr4 h ASP 275 Cb 1.00 -0.01 0.00 0.00 0.22 0.00 0.00 39.33 40.55 3kr4 h ASP 275 CO -0.56 0.02 0.00 0.71 -1.72 0.00 0.00 179.24 177.69 3kr4 h THR 276 N 0.03 0.00 0.00 0.35 1.35 -1.79 -3.27 112.91 109.59 3kr4 h THR 276 Ca 0.11 -0.57 0.00 0.00 -0.55 0.00 0.00 66.41 65.40 3kr4 h THR 276 Cb 0.41 1.55 0.00 0.00 -1.73 0.00 0.00 68.15 68.38 3kr4 h THR 276 CO -0.01 0.00 -1.50 -1.22 -0.25 0.00 0.00 175.52 172.55 3kr4 n TYR 277 N -2.45 0.46 -0.31 4.73 4.01 0.01 -4.38 117.16 119.23 3kr4 n TYR 277 Ca 0.05 0.13 0.07 0.00 -0.16 0.00 0.00 57.90 57.99 3kr4 n TYR 277 Cb 0.44 -0.71 0.28 0.00 -0.31 0.00 0.00 39.34 39.04 3kr4 n TYR 277 CO 0.00 0.00 0.00 0.87 -0.46 0.00 0.00 176.86 177.27 3kr4 h LYS 278 N 0.00 0.89 -0.68 -0.72 1.57 -1.51 -1.13 116.57 115.00 3kr4 h LYS 278 Ca 0.00 -0.05 0.10 0.00 -1.87 0.00 0.00 60.65 58.83 3kr4 h LYS 278 Cb 0.99 -0.20 -0.04 0.00 0.08 0.00 0.00 32.23 33.05 3kr4 h LYS 278 CO 0.00 0.59 0.45 1.49 -0.57 0.00 0.00 179.45 181.42 3kr4 h GLU 279 N 0.92 0.50 0.00 3.15 4.81 -1.78 -2.45 114.58 119.73 3kr4 h GLU 279 Ca 0.44 -0.03 -0.01 0.00 -0.13 0.00 0.00 59.36 59.63 3kr4 h GLU 279 Cb 0.43 -0.11 -0.00 0.00 0.63 0.00 0.00 28.75 29.70 3kr4 h GLU 279 CO -0.20 0.33 -0.05 0.93 -0.73 0.00 0.00 179.01 179.30 3kr4 h GLU 280 N 0.52 0.00 0.56 1.92 4.39 -1.48 -3.27 114.58 117.22 3kr4 h GLU 280 Ca 0.32 0.00 -0.03 0.00 0.34 0.00 0.00 59.36 59.99 3kr4 h GLU 280 Cb 0.55 0.00 0.01 0.00 -0.10 0.00 0.00 28.75 29.20 3kr4 h GLU 280 CO -0.10 0.05 -0.27 0.28 -1.16 0.00 0.00 179.01 177.80 3kr4 h VAL 281 N 0.00 0.44 0.00 3.13 2.07 -1.52 0.14 116.25 120.52 3kr4 h VAL 281 Ca -0.00 -0.05 -0.06 0.00 0.82 0.00 0.00 66.70 67.41 3kr4 h VAL 281 Cb 0.55 0.47 -0.01 0.00 -1.52 0.00 0.00 31.29 30.78 3kr4 h VAL 281 CO 0.01 0.01 -0.29 -0.33 0.02 0.00 0.00 177.57 176.99 3kr4 h GLU 282 N -0.78 0.00 -0.53 1.57 4.39 -1.76 -1.90 114.58 115.57 3kr4 h GLU 282 Ca -0.08 0.00 -0.05 0.00 0.34 0.00 0.00 59.36 59.58 3kr4 h GLU 282 Cb 0.59 0.00 -0.02 0.00 -0.10 0.00 0.00 28.75 29.22 3kr4 h GLU 282 CO 0.13 0.29 0.15 -0.22 -1.16 0.00 0.00 179.01 178.19 3kr4 h LYS 283 N 0.00 0.84 -0.60 2.33 3.64 -1.59 -2.38 116.57 118.81 3kr4 h LYS 283 Ca -0.00 -0.19 0.03 0.00 -1.27 0.00 0.00 60.65 59.22 3kr4 h LYS 283 Cb 1.03 -0.11 -0.04 0.00 -0.41 0.00 0.00 32.23 32.70 3kr4 h LYS 283 CO 0.04 0.78 0.36 0.00 -2.27 0.00 0.00 179.45 178.36 3kr4 h ALA 284 N 1.02 0.78 -0.83 5.00 0.00 -0.33 -0.51 119.26 124.39 3kr4 h ALA 284 Ca 0.17 -0.01 -0.00 0.00 0.00 0.00 0.00 54.91 55.06 3kr4 h ALA 284 Cb 0.31 -0.17 -0.04 0.00 0.00 0.00 0.00 17.79 17.89 3kr4 h ALA 284 CO -0.00 0.09 0.50 -0.09 0.00 0.00 0.00 179.25 179.74 3kr4 h ARG 285 N 0.70 1.13 -0.21 0.00 9.65 -1.23 0.35 114.38 124.77 3kr4 h ARG 285 Ca 0.25 -0.10 -0.03 0.00 -1.10 0.00 0.00 59.98 59.00 3kr4 h ARG 285 Cb 0.05 -0.24 -0.01 0.00 -1.39 0.00 0.00 29.97 28.38 3kr4 h ARG 285 CO -0.11 0.79 0.03 0.28 2.80 0.00 0.00 179.97 183.76 3kr4 h VAL 286 N 1.14 1.23 -0.53 0.20 2.07 -1.00 -0.78 116.25 118.58 3kr4 h VAL 286 Ca 0.30 -0.77 -0.09 0.00 0.82 0.00 0.00 66.70 66.95 3kr4 h VAL 286 Cb -0.04 1.33 -0.02 0.00 -1.52 0.00 0.00 31.29 31.04 3kr4 h VAL 286 CO -0.06 0.24 -0.03 1.88 0.02 0.00 0.00 177.57 179.62 3kr4 h TYR 287 N 0.15 1.01 -0.12 1.57 -1.99 -0.87 -0.61 116.97 116.11 3kr4 h TYR 287 Ca 0.06 -0.17 0.03 0.00 2.00 0.00 0.00 58.73 60.65 3kr4 h TYR 287 Cb 0.33 -0.26 -0.03 0.00 2.00 0.00 0.00 36.73 38.77 3kr4 h TYR 287 CO 0.02 0.92 -0.04 -0.92 -0.00 0.00 0.00 178.16 178.14 3kr4 h TYR 288 N 0.85 -0.10 -0.61 4.88 3.20 -0.20 -1.76 116.97 123.22 3kr4 h TYR 288 Ca 0.15 0.01 -0.08 0.00 3.14 0.00 0.00 58.73 61.95 3kr4 h TYR 288 Cb 0.55 0.06 -0.02 0.00 1.54 0.00 0.00 36.73 38.85 3kr4 h TYR 288 CO 0.03 -0.07 0.06 0.35 -1.64 0.00 0.00 178.16 176.89 3kr4 h PHE 289 N -0.02 1.10 -0.46 -3.82 3.57 -0.44 0.22 116.94 117.08 3kr4 h PHE 289 Ca 0.06 -0.16 0.03 0.00 3.53 0.00 0.00 57.97 61.44 3kr4 h PHE 289 Cb 0.12 -0.30 -0.04 0.00 2.79 0.00 0.00 35.95 38.52 3kr4 h PHE 289 CO -0.17 0.95 0.24 0.78 -2.23 0.00 0.00 178.31 177.88 3kr4 h GLY 290 N 1.02 0.65 0.91 2.40 0.00 -1.05 0.34 103.07 107.33 3kr4 h GLY 290 Ca 0.18 -0.17 -0.06 0.00 0.00 0.00 0.00 47.33 47.29 3kr4 h GLY 290 CO 0.02 0.12 -0.01 -0.84 0.00 0.00 0.00 176.54 175.83 3kr4 h THR 291 N 0.48 1.26 -0.48 4.70 2.02 -0.91 -1.82 112.91 118.17 3kr4 h THR 291 Ca 0.20 -0.99 -0.12 0.00 0.77 0.00 0.00 66.41 66.27 3kr4 h THR 291 Cb 0.09 1.24 -0.01 0.00 -1.74 0.00 0.00 68.15 67.73 3kr4 h THR 291 CO -0.13 0.32 -0.17 0.22 0.37 0.00 0.00 175.52 176.14 3kr4 h TYR 292 N 0.40 1.09 -0.14 3.16 3.20 -0.18 -1.37 116.97 123.12 3kr4 h TYR 292 Ca 0.09 -0.25 0.04 0.00 3.14 0.00 0.00 58.73 61.75 3kr4 h TYR 292 Cb 0.46 -0.26 -0.05 0.00 1.54 0.00 0.00 36.73 38.43 3kr4 h TYR 292 CO 0.04 1.06 -0.14 -0.92 -1.64 0.00 0.00 178.16 176.56 3kr4 h TYR 293 N 0.81 -0.35 -0.86 -3.82 3.20 -0.28 0.15 116.97 115.82 3kr4 h TYR 293 Ca 0.12 0.02 0.11 0.00 3.14 0.00 0.00 58.73 62.11 3kr4 h TYR 293 Cb 0.73 0.18 -0.08 0.00 1.54 0.00 0.00 36.73 39.10 3kr4 h TYR 293 CO 0.05 -0.21 0.49 0.00 -1.64 0.00 0.00 178.16 176.86 3kr4 h ALA 294 N 0.91 1.25 -0.66 1.82 0.00 -1.19 -2.24 119.26 119.15 3kr4 h ALA 294 Ca 0.10 0.04 -0.03 0.00 0.00 0.00 0.00 54.91 55.02 3kr4 h ALA 294 Cb 0.31 -0.13 -0.03 0.00 0.00 0.00 0.00 17.79 17.94 3kr4 h ALA 294 CO -0.24 0.09 0.31 1.03 0.00 0.00 0.00 179.25 180.44 3kr4 h SER 295 N 0.80 0.88 -1.01 0.00 0.87 -0.44 -0.46 113.55 114.19 3kr4 h SER 295 Ca 0.42 -0.14 0.02 0.00 -1.23 0.00 0.00 61.79 60.86 3kr4 h SER 295 Cb 0.43 -0.23 -0.05 0.00 -0.44 0.00 0.00 62.40 62.11 3kr4 h SER 295 CO -0.27 0.78 0.66 1.56 -0.53 0.00 0.00 176.83 179.04 3kr4 h GLN 296 N 0.93 1.28 -0.12 2.24 4.20 -0.15 0.11 115.11 123.60 3kr4 h GLN 296 Ca 0.23 -0.08 -0.05 0.00 0.06 0.00 0.00 58.65 58.81 3kr4 h GLN 296 Cb 0.14 -0.29 -0.00 0.00 0.30 0.00 0.00 27.48 27.63 3kr4 h GLN 296 CO -0.03 0.85 -0.11 -0.07 -0.67 0.00 0.00 178.83 178.81 3kr4 h LEU 297 N 1.32 0.31 -0.28 1.46 3.38 -1.17 -2.05 115.31 118.28 3kr4 h LEU 297 Ca 0.38 -0.47 -0.02 0.00 0.09 0.00 0.00 57.88 57.87 3kr4 h LEU 297 Cb -0.08 -0.09 -0.01 0.00 0.09 0.00 0.00 40.66 40.57 3kr4 h LEU 297 CO -0.10 0.71 0.11 0.40 0.09 0.00 0.00 178.44 179.65 3kr4 h ILE 298 N -0.09 1.18 -0.03 1.22 2.04 -0.82 -3.02 117.51 117.98 3kr4 h ILE 298 Ca 0.02 -0.54 -0.08 0.00 1.00 0.00 0.00 64.86 65.27 3kr4 h ILE 298 Cb 0.62 1.01 -0.01 0.00 -0.74 0.00 0.00 36.82 37.70 3kr4 h ILE 298 CO 0.03 0.18 -0.34 0.00 0.00 0.00 0.00 178.15 178.02 3kr4 h ALA 299 N 0.95 1.38 -2.16 1.87 0.00 -0.85 -3.41 119.26 117.05 3kr4 h ALA 299 Ca 0.09 -0.32 -0.60 0.00 0.00 0.00 0.00 54.91 54.08 3kr4 h ALA 299 Cb 0.18 -0.06 0.04 0.00 0.00 0.00 0.00 17.79 17.95 3kr4 h ALA 299 CO -0.01 0.45 0.93 0.00 0.00 0.00 0.00 179.25 180.63 3kr4 n ALA 300 N -2.47 1.12 -1.07 0.00 0.00 -0.77 -4.94 120.51 112.37 3kr4 n ALA 300 Ca -0.02 0.37 -0.30 0.00 0.00 0.00 0.00 53.44 53.50 3kr4 n ALA 300 Cb 0.39 -2.42 0.15 0.00 0.00 0.00 0.00 19.45 17.58 3kr4 n ALA 300 CO 0.00 0.00 0.00 -2.14 0.00 0.00 0.00 177.50 175.36 3kr4 s PRO 301 N 2.35 1.08 0.39 0.00 0.02 -1.26 -4.58 135.00 132.99 3kr4 s PRO 301 Ca 0.85 0.95 0.28 0.00 0.02 0.00 0.00 61.00 63.10 3kr4 s PRO 301 Cb -0.69 -1.78 1.33 0.00 0.02 0.00 0.00 34.50 33.38 3kr4 s PRO 301 CO 0.44 -2.40 1.84 0.77 -0.33 0.00 0.00 177.00 177.32 3kr4 h SER 302 N -1.67 0.00 1.76 2.53 0.02 -1.80 0.16 113.55 114.54 3kr4 h SER 302 Ca -0.49 0.00 -0.00 0.00 -0.84 0.00 0.00 61.79 60.45 3kr4 h SER 302 Cb 1.28 0.00 -0.00 0.00 0.14 0.00 0.00 62.40 63.82 3kr4 h SER 302 CO 0.52 0.00 -0.24 -0.55 -1.14 0.00 0.00 176.83 175.42 3kr4 h ASN 303 N 0.00 0.00 0.05 3.07 -1.07 -1.93 -3.34 115.58 112.36 3kr4 h ASN 303 Ca 0.00 0.00 -0.29 0.00 0.07 0.00 0.00 56.30 56.08 3kr4 h ASN 303 Cb 0.21 0.00 -0.03 0.00 -2.07 0.00 0.00 38.32 36.43 3kr4 h ASN 303 CO 0.00 0.02 -1.57 -1.22 0.07 0.00 0.00 177.43 174.74 3kr4 n TYR 304 N -3.01 1.09 -3.51 4.14 4.01 -0.33 -4.36 117.16 115.19 3kr4 n TYR 304 Ca 0.03 0.37 -0.42 0.00 -0.16 0.00 0.00 57.90 57.72 3kr4 n TYR 304 Cb 0.54 -1.12 -0.08 0.00 -0.31 0.00 0.00 39.34 38.37 3kr4 n TYR 304 CO 0.00 0.00 0.00 0.00 -0.46 0.00 0.00 176.86 176.40 3kr4 s ASN 306 N 2.81 2.08 0.39 0.00 2.20 -1.26 -4.33 114.94 116.83 3kr4 s ASN 306 Ca 0.05 -1.59 0.08 0.00 -0.94 0.00 0.00 52.86 50.46 3kr4 s ASN 306 Cb -0.27 0.38 0.83 0.00 -2.00 0.00 0.00 41.25 40.19 3kr4 s ASN 306 CO -0.00 -0.88 1.98 -0.65 -2.94 0.00 0.00 177.10 174.61 3kr4 h PRO 307 N 2.05 0.63 0.15 3.55 0.11 -1.87 -0.92 132.00 135.69 3kr4 h PRO 307 Ca -0.35 -0.04 -0.01 0.00 0.11 0.00 0.00 66.00 65.72 3kr4 h PRO 307 Cb 1.26 -0.14 0.00 0.00 0.11 0.00 0.00 31.00 32.23 3kr4 h PRO 307 CO 0.55 0.41 -0.07 0.28 -0.21 0.00 0.00 178.00 178.96 3kr4 h VAL 308 N 0.64 0.96 0.00 3.15 2.07 -1.94 -2.88 116.25 118.25 3kr4 h VAL 308 Ca 0.28 -1.10 -0.03 0.00 0.82 0.00 0.00 66.70 66.66 3kr4 h VAL 308 Cb 0.26 1.57 -0.00 0.00 -1.52 0.00 0.00 31.29 31.60 3kr4 h VAL 308 CO -0.08 0.23 -0.15 0.77 0.02 0.00 0.00 177.57 178.35 3kr4 h SER 309 N -0.78 0.00 -0.03 0.57 4.64 -1.80 -0.18 113.55 115.97 3kr4 h SER 309 Ca -0.02 0.00 -0.09 0.00 -0.47 0.00 0.00 61.79 61.21 3kr4 h SER 309 Cb 0.53 0.00 0.01 0.00 -0.31 0.00 0.00 62.40 62.63 3kr4 h SER 309 CO 0.03 0.15 -0.33 0.25 -0.87 0.00 0.00 176.83 176.06 3kr4 h LEU 310 N 0.00 0.34 -1.02 5.97 6.46 -1.28 -0.86 115.31 124.92 3kr4 h LEU 310 Ca -0.00 -0.72 -0.09 0.00 -0.12 0.00 0.00 57.88 56.94 3kr4 h LEU 310 Cb 0.32 -0.10 -0.01 0.00 -0.73 0.00 0.00 40.66 40.13 3kr4 h LEU 310 CO 0.02 1.01 -0.32 0.77 -0.62 0.00 0.00 178.44 179.30 3kr4 h SER 311 N -0.30 0.31 -0.65 1.25 4.64 -1.41 0.11 113.55 117.50 3kr4 h SER 311 Ca -0.03 -0.11 -0.07 0.00 -0.47 0.00 0.00 61.79 61.11 3kr4 h SER 311 Cb 1.04 -0.08 -0.03 0.00 -0.31 0.00 0.00 62.40 63.02 3kr4 h SER 311 CO 0.07 0.62 0.14 0.78 -0.87 0.00 0.00 176.83 177.56 3kr4 h ASN 312 N 0.26 1.01 -0.83 4.97 2.35 -0.99 -1.50 115.58 120.86 3kr4 h ASN 312 Ca 0.03 -0.25 -0.03 0.00 -0.55 0.00 0.00 56.30 55.51 3kr4 h ASN 312 Cb 0.70 -0.27 -0.04 0.00 0.05 0.00 0.00 38.32 38.77 3kr4 h ASN 312 CO 0.05 0.99 0.41 0.00 -1.65 0.00 0.00 177.43 177.24 3kr4 h ALA 313 N 1.05 1.06 -0.77 -0.83 0.00 -0.71 -2.06 119.26 117.01 3kr4 h ALA 313 Ca 0.20 -0.15 -0.02 0.00 0.00 0.00 0.00 54.91 54.93 3kr4 h ALA 313 Cb 0.40 -0.33 -0.04 0.00 0.00 0.00 0.00 17.79 17.82 3kr4 h ALA 313 CO 0.01 0.62 0.38 0.00 0.00 0.00 0.00 179.25 180.26 3kr4 h ALA 314 N 1.22 1.22 -0.48 0.00 0.00 -0.62 -0.58 119.26 120.01 3kr4 h ALA 314 Ca 0.29 -0.14 -0.01 0.00 0.00 0.00 0.00 54.91 55.04 3kr4 h ALA 314 Cb 0.10 -0.31 -0.02 0.00 0.00 0.00 0.00 17.79 17.56 3kr4 h ALA 314 CO -0.04 0.60 0.26 0.28 0.00 0.00 0.00 179.25 180.36 3kr4 h VAL 315 N 1.09 1.17 -0.68 0.00 2.07 -1.05 -0.54 116.25 118.30 3kr4 h VAL 315 Ca 0.27 -0.44 -0.07 0.00 0.82 0.00 0.00 66.70 67.27 3kr4 h VAL 315 Cb 0.09 0.58 -0.03 0.00 -1.52 0.00 0.00 31.29 30.42 3kr4 h VAL 315 CO -0.04 0.18 0.14 -0.08 0.02 0.00 0.00 177.57 177.80 3kr4 h GLU 316 N 0.64 1.11 -0.10 1.57 4.81 -1.04 0.11 114.58 121.69 3kr4 h GLU 316 Ca 0.17 -0.28 0.02 0.00 -0.13 0.00 0.00 59.36 59.14 3kr4 h GLU 316 Cb 0.06 -0.14 -0.02 0.00 0.63 0.00 0.00 28.75 29.28 3kr4 h GLU 316 CO -0.03 1.00 -0.03 1.25 -0.73 0.00 0.00 179.01 180.48 3kr4 h LEU 317 N 1.04 -0.10 -0.65 1.64 5.85 -0.96 -1.04 115.31 121.09 3kr4 h LEU 317 Ca 0.21 0.03 -0.00 0.00 0.84 0.00 0.00 57.88 58.96 3kr4 h LEU 317 Cb 0.41 0.06 -0.03 0.00 0.37 0.00 0.00 40.66 41.47 3kr4 h LEU 317 CO 0.01 -0.04 0.39 0.00 -0.34 0.00 0.00 178.44 178.46 3kr4 h ALA 318 N 1.09 0.83 -0.66 1.25 0.00 -0.55 -1.84 119.26 119.38 3kr4 h ALA 318 Ca 0.05 -0.08 0.03 0.00 0.00 0.00 0.00 54.91 54.91 3kr4 h ALA 318 Cb 0.08 -0.26 -0.04 0.00 0.00 0.00 0.00 17.79 17.56 3kr4 h ALA 318 CO -0.10 0.30 0.41 1.96 0.00 0.00 0.00 179.25 181.82 3kr4 h GLN 319 N 0.88 0.78 0.00 0.00 4.20 -0.63 0.19 115.11 120.52 3kr4 h GLN 319 Ca 0.23 -0.05 -0.08 0.00 0.06 0.00 0.00 58.65 58.82 3kr4 h GLN 319 Cb -0.03 -0.17 -0.01 0.00 0.30 0.00 0.00 27.48 27.56 3kr4 h GLN 319 CO -0.04 0.51 -0.37 0.87 -0.67 0.00 0.00 178.83 179.12 3kr4 h LYS 320 N 0.80 0.00 -0.02 1.46 1.57 -0.54 -2.94 116.57 116.90 3kr4 h LYS 320 Ca 0.27 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 59.05 3kr4 h LYS 320 Cb 0.03 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.34 3kr4 h LYS 320 CO -0.11 0.37 -0.32 1.28 -0.57 0.00 0.00 179.45 180.10 3kr4 n LEU 321 N -3.99 2.22 -3.34 2.94 4.77 -0.75 -4.97 117.00 113.88 3kr4 n LEU 321 Ca -0.02 -0.79 -0.22 0.00 -0.03 0.00 0.00 56.01 54.96 3kr4 n LEU 321 Cb 0.42 -0.01 0.07 0.00 -2.33 0.00 0.00 43.42 41.58 3kr4 n LEU 321 CO 0.38 0.40 0.22 0.59 -1.33 0.00 0.00 177.39 177.65 3kr4 n ASN 322 N 0.32 -5.80 -4.85 -1.43 3.02 0.32 -4.95 115.26 101.89 3kr4 n ASN 322 Ca 0.11 -0.50 -0.32 0.00 -0.03 0.00 0.00 54.58 53.83 3kr4 n ASN 322 Cb 0.49 -4.68 -0.06 0.00 -0.61 0.00 0.00 39.78 34.92 3kr4 n ASN 322 CO 0.00 0.00 0.00 -0.76 -2.62 0.00 0.00 177.26 173.88 3kr4 s LEU 323 N -6.76 4.09 0.49 3.41 1.43 0.39 -5.01 118.68 116.71 3kr4 s LEU 323 Ca 0.51 1.21 -0.21 0.00 -1.03 0.00 0.00 54.13 54.61 3kr4 s LEU 323 Cb -0.22 -3.99 -0.07 0.00 0.03 0.00 0.00 46.19 41.93 3kr4 s LEU 323 CO 0.67 -0.17 1.11 -1.61 0.23 0.00 0.00 176.35 176.58 3kr4 s GLU 324 N -2.93 3.65 0.03 1.70 0.41 -1.01 -4.58 118.70 115.98 3kr4 s GLU 324 Ca 0.53 1.58 -0.21 0.00 -0.41 0.00 0.00 54.97 56.46 3kr4 s GLU 324 Cb -0.11 -2.18 0.05 0.00 -1.78 0.00 0.00 34.13 30.11 3kr4 s GLU 324 CO 0.18 -0.60 0.48 1.52 -0.49 0.00 0.00 175.26 176.34 3kr4 s TYR 325 N -1.75 -0.36 -0.21 1.61 -0.85 -1.26 -1.07 117.35 113.46 3kr4 s TYR 325 Ca 0.68 0.41 -0.12 0.00 -0.52 0.00 0.00 57.07 57.52 3kr4 s TYR 325 Cb -0.23 0.28 0.06 0.00 0.38 0.00 0.00 41.96 42.46 3kr4 s TYR 325 CO 0.27 -0.59 0.50 0.21 -1.52 0.00 0.00 175.55 174.42 3kr4 s LYS 326 N -2.28 0.50 -0.19 -3.49 2.20 -0.32 -5.01 119.74 111.14 3kr4 s LYS 326 Ca -0.06 0.92 -0.05 0.00 -0.36 0.00 0.00 55.97 56.42 3kr4 s LYS 326 Cb -0.01 0.05 -0.02 0.00 -1.51 0.00 0.00 37.83 36.33 3kr4 s LYS 326 CO -0.01 -0.15 -0.01 0.42 -0.36 0.00 0.00 175.35 175.25 3kr4 s ILE 327 N 1.40 3.91 -0.19 5.43 -1.09 -1.26 -1.49 121.20 127.91 3kr4 s ILE 327 Ca -0.09 -0.33 -0.14 0.00 -2.23 0.00 0.00 60.65 57.85 3kr4 s ILE 327 Cb -0.07 -2.76 -0.04 0.00 -1.58 0.00 0.00 42.46 38.01 3kr4 s ILE 327 CO -0.14 0.44 0.33 -0.76 -1.23 0.00 0.00 174.94 173.58 3kr4 s LEU 328 N 0.93 4.18 0.70 2.97 1.02 -0.52 -4.90 118.68 123.06 3kr4 s LEU 328 Ca 0.01 0.45 -0.01 0.00 0.02 0.00 0.00 54.13 54.60 3kr4 s LEU 328 Cb -0.14 -2.41 0.11 0.00 0.02 0.00 0.00 46.19 43.76 3kr4 s LEU 328 CO 0.02 0.00 0.97 -0.83 0.02 0.00 0.00 176.35 176.53 3kr4 s GLY 329 N 0.86 1.77 0.23 -3.19 0.00 -1.26 -1.12 107.32 104.61 3kr4 s GLY 329 Ca 0.17 -1.59 -0.08 0.00 0.00 0.00 0.00 44.72 43.22 3kr4 s GLY 329 CO 0.06 -1.07 1.68 -2.08 0.00 0.00 0.00 173.10 171.69 3kr4 h VAL 330 N -0.46 0.52 -0.74 1.40 2.07 -1.96 -0.08 116.25 117.00 3kr4 h VAL 330 Ca -0.38 -0.07 -0.02 0.00 0.82 0.00 0.00 66.70 67.05 3kr4 h VAL 330 Cb 1.27 0.29 -0.03 0.00 -1.52 0.00 0.00 31.29 31.30 3kr4 h VAL 330 CO 0.44 0.04 0.40 0.11 0.02 0.00 0.00 177.57 178.57 3kr4 h LYS 331 N 0.21 1.03 -0.54 1.57 1.79 -1.96 0.23 116.57 118.90 3kr4 h LYS 331 Ca 0.37 -0.12 -0.08 0.00 -2.18 0.00 0.00 60.65 58.64 3kr4 h LYS 331 Cb 0.61 -0.20 -0.02 0.00 -1.58 0.00 0.00 32.23 31.04 3kr4 h LYS 331 CO -0.50 0.77 0.03 0.93 -1.08 0.00 0.00 179.45 179.59 3kr4 h GLU 332 N 1.02 0.90 -0.53 3.15 5.08 -1.79 -1.54 114.58 120.87 3kr4 h GLU 332 Ca 0.26 -0.25 -0.10 0.00 -1.00 0.00 0.00 59.36 58.27 3kr4 h GLU 332 Cb 0.05 -0.10 -0.02 0.00 0.50 0.00 0.00 28.75 29.17 3kr4 h GLU 332 CO -0.04 0.88 -0.07 -0.07 -1.00 0.00 0.00 179.01 178.71 3kr4 h LEU 333 N 0.84 0.95 -0.40 1.33 3.38 -0.33 -0.87 115.31 120.21 3kr4 h LEU 333 Ca 0.16 -0.29 -0.02 0.00 0.09 0.00 0.00 57.88 57.83 3kr4 h LEU 333 Cb 0.46 -0.26 -0.02 0.00 0.09 0.00 0.00 40.66 40.94 3kr4 h LEU 333 CO 0.02 1.05 0.19 -0.33 0.09 0.00 0.00 178.44 179.45 3kr4 h GLU 334 N 0.87 0.58 -0.85 1.13 5.08 -0.22 -1.99 114.58 119.18 3kr4 h GLU 334 Ca 0.14 -0.09 0.06 0.00 -1.00 0.00 0.00 59.36 58.47 3kr4 h GLU 334 Cb 0.61 -0.10 -0.06 0.00 0.50 0.00 0.00 28.75 29.70 3kr4 h GLU 334 CO 0.04 0.52 0.53 0.93 -1.00 0.00 0.00 179.01 180.02 3kr4 h GLU 335 N 0.50 0.93 0.00 2.33 5.08 -1.11 -0.81 114.58 121.51 3kr4 h GLU 335 Ca 0.14 -0.06 0.00 0.00 -1.00 0.00 0.00 59.36 58.44 3kr4 h GLU 335 Cb 0.13 -0.21 0.00 0.00 0.50 0.00 0.00 28.75 29.17 3kr4 h GLU 335 CO -0.02 0.62 0.00 1.28 -1.00 0.00 0.00 179.01 179.89 3kr4 n LEU 336 N -4.62 0.00 -3.39 1.33 4.77 -0.35 -4.90 117.00 109.84 3kr4 n LEU 336 Ca 0.12 0.00 -0.23 0.00 -0.03 0.00 0.00 56.01 55.87 3kr4 n LEU 336 Cb 0.17 0.00 0.07 0.00 -2.33 0.00 0.00 43.42 41.32 3kr4 n LEU 336 CO 0.31 0.00 0.17 0.29 -1.33 0.00 0.00 177.39 176.83 3kr4 n LYS 337 N -0.96 -6.98 -1.73 3.23 5.02 -0.31 -4.70 118.16 111.72 3kr4 n LYS 337 Ca 0.19 0.85 -0.41 0.00 -2.02 0.00 0.00 58.31 56.92 3kr4 n LYS 337 Cb 0.09 -5.82 -0.01 0.00 -0.02 0.00 0.00 35.03 29.26 3kr4 n LYS 337 CO 0.00 0.00 0.00 -1.33 -0.52 0.00 0.00 177.40 175.55 3kr4 n MET 338 N -4.67 3.60 0.21 1.97 2.81 -0.86 -2.15 117.12 118.03 3kr4 n MET 338 Ca -0.03 -2.78 0.06 0.00 -1.81 0.00 0.00 57.70 53.15 3kr4 n MET 338 Cb 0.58 -2.94 0.47 0.00 -0.71 0.00 0.00 33.22 30.62 3kr4 n MET 338 CO 0.00 0.00 0.00 0.78 1.51 0.00 0.00 175.97 178.26 3kr4 h GLY 339 N 7.79 0.00 0.39 3.03 0.00 -1.78 -1.20 103.07 111.29 3kr4 h GLY 339 Ca 0.67 0.00 -0.00 0.00 0.00 0.00 0.00 47.33 48.00 3kr4 h GLY 339 CO 1.74 0.00 -0.03 0.00 0.00 0.00 0.00 176.54 178.25 3kr4 h ALA 340 N 1.72 -0.08 -0.62 3.60 0.00 -1.85 -2.42 119.26 119.61 3kr4 h ALA 340 Ca -0.00 -0.28 -0.03 0.00 0.00 0.00 0.00 54.91 54.60 3kr4 h ALA 340 Cb 0.58 0.03 -0.03 0.00 0.00 0.00 0.00 17.79 18.37 3kr4 h ALA 340 CO 0.04 -0.24 0.27 -0.92 0.00 0.00 0.00 179.25 178.40 3kr4 h TYR 341 N -0.70 0.92 -0.17 0.00 3.20 -1.64 -3.03 116.97 115.56 3kr4 h TYR 341 Ca -0.01 -0.06 -0.11 0.00 3.14 0.00 0.00 58.73 61.70 3kr4 h TYR 341 Cb 0.58 -0.28 -0.01 0.00 1.54 0.00 0.00 36.73 38.56 3kr4 h TYR 341 CO 0.12 0.71 -0.36 -0.07 -1.64 0.00 0.00 178.16 176.92 3kr4 h LEU 342 N 0.86 0.36 -0.89 2.82 3.38 -1.29 -3.04 115.31 117.51 3kr4 h LEU 342 Ca 0.21 -0.14 0.01 0.00 0.09 0.00 0.00 57.88 58.05 3kr4 h LEU 342 Cb 0.16 -0.10 -0.05 0.00 0.09 0.00 0.00 40.66 40.77 3kr4 h LEU 342 CO -0.02 0.70 0.59 0.28 0.09 0.00 0.00 178.44 180.07 3kr4 h SER 343 N 0.30 1.01 -0.98 -0.43 0.02 -1.32 -2.50 113.55 109.64 3kr4 h SER 343 Ca 0.03 -0.02 0.01 0.00 -0.84 0.00 0.00 61.79 60.97 3kr4 h SER 343 Cb 0.77 -0.25 -0.05 0.00 0.14 0.00 0.00 62.40 63.02 3kr4 h SER 343 CO 0.06 0.72 0.64 0.58 -1.14 0.00 0.00 176.83 177.69 3kr4 h VAL 344 N 1.19 1.26 -0.00 2.27 2.07 -1.42 -2.90 116.25 118.71 3kr4 h VAL 344 Ca 0.33 -0.48 0.00 0.00 0.82 0.00 0.00 66.70 67.37 3kr4 h VAL 344 Cb -0.11 -0.18 0.00 0.00 -1.52 0.00 0.00 31.29 29.48 3kr4 h VAL 344 CO -0.08 0.25 -0.12 0.61 0.02 0.00 0.00 177.57 178.25 3kr4 n GLY 345 N -1.35 -1.01 0.34 2.17 0.00 -1.03 -4.33 105.19 99.98 3kr4 n GLY 345 Ca 0.12 -0.26 0.10 0.00 0.00 0.00 0.00 46.02 45.98 3kr4 n GLY 345 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 3kr4 h LYS 346 N 0.47 0.74 -0.01 1.61 1.57 -1.24 -1.28 116.57 118.44 3kr4 h LYS 346 Ca 0.00 -0.04 0.00 0.00 -1.87 0.00 0.00 60.65 58.74 3kr4 h LYS 346 Cb 0.37 -0.17 0.00 0.00 0.08 0.00 0.00 32.23 32.52 3kr4 h LYS 346 CO 0.00 0.49 0.00 0.41 -0.57 0.00 0.00 179.45 179.78 3kr4 n GLY 347 N -1.33 -0.81 3.88 3.86 0.00 -1.24 -4.49 105.19 105.05 3kr4 n GLY 347 Ca 0.21 -0.22 -0.33 0.00 0.00 0.00 0.00 46.02 45.68 3kr4 n GLY 347 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 3kr4 s SER 348 N -1.86 6.60 0.00 1.61 0.15 -0.48 -4.56 113.70 115.15 3kr4 s SER 348 Ca 0.40 0.77 0.22 0.00 0.70 0.00 0.00 55.95 58.05 3kr4 s SER 348 Cb 0.19 -2.17 0.97 0.00 -1.71 0.00 0.00 66.02 63.31 3kr4 s SER 348 CO 0.32 0.07 1.70 1.15 1.20 0.00 0.00 173.24 177.68 3kr4 n MET 349 N 0.38 0.08 -3.89 5.44 0.00 -1.26 -4.75 117.12 113.11 3kr4 n MET 349 Ca -0.04 0.11 -0.35 0.00 0.00 0.00 0.00 57.70 57.43 3kr4 n MET 349 Cb 0.52 -1.50 -0.09 0.00 0.00 0.00 0.00 33.22 32.15 3kr4 n MET 349 CO 0.00 0.00 0.00 0.71 0.00 0.00 0.00 175.97 176.68 3kr4 s TYR 350 N -2.90 3.29 0.35 3.17 1.51 -1.26 -4.91 117.35 116.61 3kr4 s TYR 350 Ca 0.13 0.13 -0.28 0.00 -1.01 0.00 0.00 57.07 56.04 3kr4 s TYR 350 Cb 0.14 -2.13 -0.10 0.00 -0.11 0.00 0.00 41.96 39.76 3kr4 s TYR 350 CO 0.38 0.15 1.36 -2.14 -1.11 0.00 0.00 175.55 174.20 3kr4 s PRO 351 N 0.50 4.23 0.30 -1.71 0.02 -1.26 -4.81 135.00 132.27 3kr4 s PRO 351 Ca 0.05 2.32 -0.29 0.00 0.02 0.00 0.00 61.00 63.10 3kr4 s PRO 351 Cb -0.12 -3.00 -0.13 0.00 0.02 0.00 0.00 34.50 31.26 3kr4 s PRO 351 CO 0.00 -0.33 1.30 0.09 -0.33 0.00 0.00 177.00 177.74 3kr4 n ASN 352 N 0.61 2.60 -3.88 2.53 4.13 -1.26 -4.46 115.26 115.52 3kr4 n ASN 352 Ca 0.01 1.18 -0.24 0.00 1.68 0.00 0.00 54.58 57.20 3kr4 n ASN 352 Cb 0.41 -1.44 -0.17 0.00 -1.54 0.00 0.00 39.78 37.04 3kr4 n ASN 352 CO 0.00 0.00 0.00 -0.54 0.28 0.00 0.00 177.26 177.00 3kr4 s LYS 353 N -1.27 1.21 -0.29 3.52 -0.14 -1.07 -3.97 119.74 117.71 3kr4 s LYS 353 Ca 0.61 -0.16 -0.10 0.00 -1.36 0.00 0.00 55.97 54.96 3kr4 s LYS 353 Cb -0.61 -1.29 -0.02 0.00 -1.68 0.00 0.00 37.83 34.22 3kr4 s LYS 353 CO 0.57 -0.21 0.15 0.12 -0.76 0.00 0.00 175.35 175.22 3kr4 s PHE 354 N 1.52 3.17 0.03 3.18 2.19 -0.28 -1.65 117.98 126.14 3kr4 s PHE 354 Ca -0.00 -0.38 -0.23 0.00 0.33 0.00 0.00 56.93 56.65 3kr4 s PHE 354 Cb -0.13 -2.35 -0.06 0.00 -1.31 0.00 0.00 43.02 39.18 3kr4 s PHE 354 CO -0.05 -0.37 0.69 0.42 1.83 0.00 0.00 175.22 177.74 3kr4 s ILE 355 N 1.65 4.78 -0.30 3.12 1.01 0.19 -1.43 121.20 130.23 3kr4 s ILE 355 Ca 0.06 1.47 -0.02 0.00 0.00 0.00 0.00 60.65 62.15 3kr4 s ILE 355 Cb -0.16 -4.03 0.12 0.00 0.01 0.00 0.00 42.46 38.39 3kr4 s ILE 355 CO 0.07 0.40 0.21 -2.28 0.00 0.00 0.00 174.94 173.34 3kr4 s HIS 356 N -0.21 0.04 0.08 3.97 2.46 -0.56 -1.81 115.29 119.27 3kr4 s HIS 356 Ca 0.35 -0.69 0.03 0.00 0.47 0.00 0.00 55.06 55.22 3kr4 s HIS 356 Cb -0.20 -0.72 -0.04 0.00 -0.13 0.00 0.00 32.58 31.49 3kr4 s HIS 356 CO 0.21 -0.87 0.10 -0.51 -2.47 0.00 0.00 174.74 171.20 3kr4 s LEU 357 N 2.07 3.90 -0.02 8.88 1.02 -0.64 -1.18 118.68 132.71 3kr4 s LEU 357 Ca 0.10 0.03 0.01 0.00 0.02 0.00 0.00 54.13 54.29 3kr4 s LEU 357 Cb -0.16 -2.56 0.02 0.00 0.02 0.00 0.00 46.19 43.51 3kr4 s LEU 357 CO -0.31 0.17 -0.01 -0.89 0.02 0.00 0.00 176.35 175.33 3kr4 s THR 358 N -1.42 0.23 -0.14 5.49 2.01 -0.23 0.02 115.64 121.60 3kr4 s THR 358 Ca 0.30 -0.00 -0.03 0.00 0.31 0.00 0.00 61.69 62.26 3kr4 s THR 358 Cb -0.12 -0.28 -0.03 0.00 0.01 0.00 0.00 72.50 72.08 3kr4 s THR 358 CO 0.23 0.13 -0.02 -0.47 -0.69 0.00 0.00 174.62 173.80 3kr4 s TYR 359 N 0.66 3.09 -0.08 4.92 5.04 0.24 -2.40 117.35 128.82 3kr4 s TYR 359 Ca -0.07 -0.10 0.01 0.00 -2.44 0.00 0.00 57.07 54.47 3kr4 s TYR 359 Cb -0.10 -1.92 0.02 0.00 0.35 0.00 0.00 41.96 40.31 3kr4 s TYR 359 CO -0.01 0.14 -0.08 0.21 -1.34 0.00 0.00 175.55 174.47 3kr4 s LYS 360 N -0.02 1.34 0.62 4.97 2.20 -1.26 -0.26 119.74 127.33 3kr4 s LYS 360 Ca 0.02 -0.24 -0.18 0.00 -0.36 0.00 0.00 55.97 55.21 3kr4 s LYS 360 Cb -0.13 -1.30 -0.02 0.00 -1.51 0.00 0.00 37.83 34.87 3kr4 s LYS 360 CO 0.02 -0.14 1.25 -1.12 -0.36 0.00 0.00 175.35 175.01 3kr4 s SER 361 N 1.23 4.87 0.28 1.43 0.01 0.32 -4.99 113.70 116.85 3kr4 s SER 361 Ca -0.05 2.51 -0.29 0.00 1.31 0.00 0.00 55.95 59.43 3kr4 s SER 361 Cb -0.14 -2.61 -0.10 0.00 0.21 0.00 0.00 66.02 63.39 3kr4 s SER 361 CO -0.02 -1.81 1.14 -1.59 0.41 0.00 0.00 173.24 171.36 3kr4 s LYS 362 N -3.37 4.58 0.00 12.44 0.00 -1.26 -4.87 119.74 127.27 3kr4 s LYS 362 Ca 0.80 1.88 0.00 0.00 0.00 0.00 0.00 55.97 58.65 3kr4 s LYS 362 Cb -0.34 -3.17 0.00 0.00 0.00 0.00 0.00 37.83 34.32 3kr4 s LYS 362 CO 0.37 0.13 0.00 0.41 0.00 0.00 0.00 175.35 176.25 3kr4 n GLY 363 N 1.19 -0.77 3.71 0.59 0.00 -1.26 -4.61 105.19 104.04 3kr4 n GLY 363 Ca -0.01 -2.16 -0.42 0.00 0.00 0.00 0.00 46.02 43.43 3kr4 n GLY 363 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 3kr4 s ASP 364 N -4.00 7.09 -0.31 1.61 1.01 -1.26 -4.94 116.67 115.87 3kr4 s ASP 364 Ca 0.00 2.00 -0.20 0.00 0.71 0.00 0.00 52.55 55.07 3kr4 s ASP 364 Cb 0.00 -2.58 -0.01 0.00 1.01 0.00 0.00 42.92 41.34 3kr4 s ASP 364 CO 0.00 -0.46 0.60 -0.69 0.21 0.00 0.00 175.17 174.83 3kr4 s VAL 365 N 1.04 4.96 -0.15 -1.27 1.01 -1.26 -3.79 120.40 120.94 3kr4 s VAL 365 Ca 0.58 0.74 0.19 0.00 0.00 0.00 0.00 61.98 63.49 3kr4 s VAL 365 Cb -0.29 -3.99 -0.27 0.00 0.00 0.00 0.00 36.38 31.83 3kr4 s VAL 365 CO 0.29 -0.15 0.17 0.29 0.00 0.00 0.00 175.10 175.70 3kr4 n LYS 366 N 5.85 0.71 -4.42 2.72 5.02 0.13 -4.92 118.16 123.25 3kr4 n LYS 366 Ca -0.02 -0.06 -0.19 0.00 -2.02 0.00 0.00 58.31 56.02 3kr4 n LYS 366 Cb 0.49 -1.51 -0.15 0.00 -0.02 0.00 0.00 35.03 33.84 3kr4 n LYS 366 CO 0.00 0.00 0.00 0.15 -0.52 0.00 0.00 177.40 177.03 3kr4 s LYS 367 N -2.75 0.82 -0.10 1.97 -0.14 -0.83 -5.04 119.74 113.67 3kr4 s LYS 367 Ca -0.09 -0.35 0.03 0.00 -1.36 0.00 0.00 55.97 54.19 3kr4 s LYS 367 Cb 0.08 -0.79 -0.01 0.00 -1.68 0.00 0.00 37.83 35.43 3kr4 s LYS 367 CO 0.84 0.21 -0.20 0.15 -0.76 0.00 0.00 175.35 175.58 3kr4 s LYS 368 N -0.21 3.09 -0.03 1.68 1.02 -1.26 -1.13 119.74 122.91 3kr4 s LYS 368 Ca 0.03 -0.82 0.02 0.00 0.02 0.00 0.00 55.97 55.23 3kr4 s LYS 368 Cb -0.04 -2.39 0.00 0.00 -0.52 0.00 0.00 37.83 34.88 3kr4 s LYS 368 CO -0.00 0.22 -0.08 0.42 -0.92 0.00 0.00 175.35 174.99 3kr4 s ILE 369 N 0.27 0.73 -0.21 2.17 1.01 -0.32 0.27 121.20 125.11 3kr4 s ILE 369 Ca -0.14 -0.32 -0.05 0.00 0.00 0.00 0.00 60.65 60.14 3kr4 s ILE 369 Cb -0.17 -0.65 -0.02 0.00 0.01 0.00 0.00 42.46 41.63 3kr4 s ILE 369 CO 0.07 0.23 -0.01 0.00 0.00 0.00 0.00 174.94 175.23 3kr4 s ALA 370 N 0.24 2.96 -0.24 9.38 0.00 -0.20 -0.29 121.76 133.60 3kr4 s ALA 370 Ca -0.04 -1.05 -0.09 0.00 0.00 0.00 0.00 51.96 50.78 3kr4 s ALA 370 Cb -0.09 -1.76 -0.04 0.00 0.00 0.00 0.00 23.12 21.23 3kr4 s ALA 370 CO 0.00 -0.25 0.12 -0.51 0.00 0.00 0.00 175.76 175.12 3kr4 s LEU 371 N 1.18 3.80 -0.13 0.00 1.43 0.25 -1.33 118.68 123.89 3kr4 s LEU 371 Ca 0.03 -0.04 0.02 0.00 -1.03 0.00 0.00 54.13 53.11 3kr4 s LEU 371 Cb -0.15 -2.02 -0.00 0.00 0.03 0.00 0.00 46.19 44.05 3kr4 s LEU 371 CO 0.01 0.02 -0.18 -0.69 0.23 0.00 0.00 176.35 175.73 3kr4 s VAL 372 N 1.31 2.50 -0.05 -1.59 1.01 0.17 0.16 120.40 123.91 3kr4 s VAL 372 Ca 0.06 -0.85 0.06 0.00 0.00 0.00 0.00 61.98 61.25 3kr4 s VAL 372 Cb -0.15 -2.02 -0.02 0.00 0.00 0.00 0.00 36.38 34.20 3kr4 s VAL 372 CO 0.05 0.54 -0.22 -0.83 0.00 0.00 0.00 175.10 174.64 3kr4 s GLY 373 N 0.51 1.36 0.12 4.51 0.00 -0.29 -1.13 107.32 112.40 3kr4 s GLY 373 Ca -0.12 -1.04 -0.31 0.00 0.00 0.00 0.00 44.72 43.25 3kr4 s GLY 373 CO 0.05 -0.70 1.57 1.25 0.00 0.00 0.00 173.10 175.26 3kr4 s LYS 374 N -0.34 4.22 -0.48 2.90 2.20 -0.72 -4.12 119.74 123.41 3kr4 s LYS 374 Ca 0.02 2.31 0.08 0.00 -0.36 0.00 0.00 55.97 58.02 3kr4 s LYS 374 Cb -0.12 -3.32 0.36 0.00 -1.51 0.00 0.00 37.83 33.24 3kr4 s LYS 374 CO 0.02 -0.63 0.89 0.41 -0.36 0.00 0.00 175.35 175.69 3kr4 n GLY 375 N 3.80 4.69 3.56 5.54 0.00 -1.26 -1.32 105.19 120.20 3kr4 n GLY 375 Ca 0.14 -2.31 -0.43 0.00 0.00 0.00 0.00 46.02 43.43 3kr4 n GLY 375 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 3kr4 s ILE 376 N -3.81 4.71 -0.14 -0.61 -1.09 -0.94 -1.77 121.20 117.55 3kr4 s ILE 376 Ca 0.44 0.61 0.20 0.00 -2.23 0.00 0.00 60.65 59.68 3kr4 s ILE 376 Cb 0.33 -4.25 0.19 0.00 -1.58 0.00 0.00 42.46 37.15 3kr4 s ILE 376 CO -0.11 -0.57 1.61 0.71 -1.23 0.00 0.00 174.94 175.35 3kr4 h THR 377 N 5.86 0.53 -2.73 2.92 1.35 -1.43 -2.07 112.91 117.35 3kr4 h THR 377 Ca -0.25 -1.56 -0.13 0.00 -0.55 0.00 0.00 66.41 63.92 3kr4 h THR 377 Cb 1.09 2.11 -0.26 0.00 -1.73 0.00 0.00 68.15 69.36 3kr4 h THR 377 CO 0.93 0.28 -0.32 0.12 -0.25 0.00 0.00 175.52 176.28 3kr4 s PHE 378 N -3.23 -0.53 -0.50 4.73 5.36 -1.26 -4.38 117.98 118.18 3kr4 s PHE 378 Ca 0.04 1.17 -0.03 0.00 -0.96 0.00 0.00 56.93 57.15 3kr4 s PHE 378 Cb 0.08 0.21 0.13 0.00 -0.34 0.00 0.00 43.02 43.10 3kr4 s PHE 378 CO 0.69 -0.30 0.30 0.34 -1.46 0.00 0.00 175.22 174.79 3kr4 s ASP 379 N 1.13 5.25 0.37 6.13 2.15 -1.20 -1.03 116.67 129.47 3kr4 s ASP 379 Ca -0.08 -2.36 0.26 0.00 0.43 0.00 0.00 52.55 50.81 3kr4 s ASP 379 Cb -0.07 -1.84 0.77 0.00 -0.30 0.00 0.00 42.92 41.47 3kr4 s ASP 379 CO -0.09 -0.48 1.75 0.77 -0.17 0.00 0.00 175.17 176.94 3kr4 h SER 380 N 7.65 0.00 0.00 -0.34 4.64 -1.61 -3.46 113.55 120.44 3kr4 h SER 380 Ca -0.09 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.23 3kr4 h SER 380 Cb 1.01 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.10 3kr4 h SER 380 CO 0.71 0.00 0.00 0.61 -0.87 0.00 0.00 176.83 177.28 3kr4 n GLY 381 N 0.79 3.40 7.00 -0.77 0.00 -1.26 -0.38 105.19 113.98 3kr4 n GLY 381 Ca 0.03 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.05 3kr4 n GLY 381 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3kr4 n GLY 382 N -1.71 -0.30 0.40 -0.02 0.00 -1.26 -2.21 105.19 100.09 3kr4 n GLY 382 Ca 0.00 -1.05 0.20 0.00 0.00 0.00 0.00 46.02 45.17 3kr4 n GLY 382 CO 0.00 0.00 0.00 -0.97 0.00 0.00 0.00 173.32 172.35 3kr4 h TYR 383 N 0.00 0.38 -0.03 1.61 0.05 -1.83 -0.23 116.97 116.92 3kr4 h TYR 383 Ca 0.00 0.01 -0.69 0.00 0.05 0.00 0.00 58.73 58.10 3kr4 h TYR 383 Cb 0.00 -0.12 -0.00 0.00 1.01 0.00 0.00 36.73 37.62 3kr4 h TYR 383 CO 0.00 0.12 3.52 0.09 -1.05 0.00 0.00 178.16 180.83 3kr4 n ASN 384 N -4.45 6.65 -4.73 3.88 4.13 -1.24 -4.98 115.26 114.53 3kr4 n ASN 384 Ca 0.17 -2.70 -0.42 0.00 1.68 0.00 0.00 54.58 53.30 3kr4 n ASN 384 Cb 0.68 -1.60 -0.01 0.00 -1.54 0.00 0.00 39.78 37.31 3kr4 n ASN 384 CO 0.00 0.00 0.00 -0.11 0.28 0.00 0.00 177.26 177.43 3kr4 n LEU 385 N 4.62 4.04 -4.55 3.41 7.94 -0.10 -4.49 117.00 127.87 3kr4 n LEU 385 Ca 0.67 1.19 -0.24 0.00 -1.11 0.00 0.00 56.01 56.52 3kr4 n LEU 385 Cb 0.30 -1.54 -0.08 0.00 0.53 0.00 0.00 43.42 42.63 3kr4 n LEU 385 CO 0.87 -0.15 1.37 0.29 -1.11 0.00 0.00 177.39 178.66 3kr4 n LYS 386 N 1.05 1.08 -0.00 1.96 5.02 0.49 -4.50 118.16 123.26 3kr4 n LYS 386 Ca 0.05 -2.19 0.01 0.00 -2.02 0.00 0.00 58.31 54.16 3kr4 n LYS 386 Cb 0.36 -3.79 -0.02 0.00 -0.02 0.00 0.00 35.03 31.57 3kr4 n LYS 386 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 3kr4 n ALA 387 N 16.19 2.16 -1.75 7.82 0.00 -1.26 -4.64 120.51 139.02 3kr4 n ALA 387 Ca 0.44 -0.06 -0.36 0.00 0.00 0.00 0.00 53.44 53.46 3kr4 n ALA 387 Cb 0.47 -0.08 0.03 0.00 0.00 0.00 0.00 19.45 19.87 3kr4 n ALA 387 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3kr4 s ALA 388 N -1.78 2.61 0.29 0.00 0.00 -1.26 -4.94 121.76 116.68 3kr4 s ALA 388 Ca -0.00 1.07 -0.30 0.00 0.00 0.00 0.00 51.96 52.73 3kr4 s ALA 388 Cb 0.02 -3.47 -0.11 0.00 0.00 0.00 0.00 23.12 19.56 3kr4 s ALA 388 CO 0.09 -1.18 1.51 -2.14 0.00 0.00 0.00 175.76 174.04 3kr4 s PRO 389 N -3.21 4.18 0.00 0.00 0.02 -1.26 -1.96 135.00 132.77 3kr4 s PRO 389 Ca 0.76 2.46 0.00 0.00 0.02 0.00 0.00 61.00 64.24 3kr4 s PRO 389 Cb -0.32 -3.05 0.00 0.00 0.02 0.00 0.00 34.50 31.15 3kr4 s PRO 389 CO 0.36 -0.52 0.00 0.41 -0.33 0.00 0.00 177.00 176.92 3kr4 n GLY 390 N 1.91 0.76 0.01 0.52 0.00 -1.26 -4.93 105.19 102.20 3kr4 n GLY 390 Ca 0.06 0.00 0.14 0.00 0.00 0.00 0.00 46.02 46.23 3kr4 n GLY 390 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 3kr4 n SER 391 N 0.00 0.07 -3.82 1.61 3.41 -0.83 -4.95 113.62 109.12 3kr4 n SER 391 Ca 0.00 0.07 -0.28 0.00 -0.26 0.00 0.00 58.87 58.41 3kr4 n SER 391 Cb 0.00 -0.32 0.04 0.00 -0.26 0.00 0.00 64.21 63.67 3kr4 n SER 391 CO 0.00 0.00 0.00 0.23 -0.16 0.00 0.00 175.04 175.11 3kr4 n MET 392 N -1.35 -6.02 0.06 4.33 2.81 -1.26 -4.88 117.12 110.81 3kr4 n MET 392 Ca 0.11 0.65 0.14 0.00 -1.81 0.00 0.00 57.70 56.79 3kr4 n MET 392 Cb 0.29 -5.55 0.62 0.00 -0.71 0.00 0.00 33.22 27.87 3kr4 n MET 392 CO 0.00 0.00 0.00 0.97 1.51 0.00 0.00 175.97 178.45 3kr4 h ILE 393 N -2.20 0.87 0.00 2.02 2.10 -1.92 -1.17 117.51 117.20 3kr4 h ILE 393 Ca -0.58 -0.04 0.00 0.00 1.08 0.00 0.00 64.86 65.32 3kr4 h ILE 393 Cb 1.37 0.74 0.00 0.00 -1.09 0.00 0.00 36.82 37.85 3kr4 h ILE 393 CO 0.63 0.02 0.00 -2.24 -1.08 0.00 0.00 178.15 175.49 3kr4 h ASP 394 N 0.11 0.00 0.17 2.19 2.03 -1.96 -1.69 116.42 117.27 3kr4 h ASP 394 Ca 0.18 0.00 0.00 0.00 -0.73 0.00 0.00 57.03 56.48 3kr4 h ASP 394 Cb 0.55 0.00 0.00 0.00 -0.83 0.00 0.00 39.33 39.05 3kr4 h ASP 394 CO -0.02 0.00 -0.61 -0.11 -1.03 0.00 0.00 179.24 177.47 3kr4 n LEU 395 N -2.31 1.11 0.00 0.15 7.94 -0.44 -4.66 117.00 118.79 3kr4 n LEU 395 Ca 0.02 -0.38 0.08 0.00 -1.11 0.00 0.00 56.01 54.62 3kr4 n LEU 395 Cb 0.23 -0.09 0.45 0.00 0.53 0.00 0.00 43.42 44.55 3kr4 n LEU 395 CO 0.20 0.24 0.70 0.23 -1.11 0.00 0.00 177.39 177.65 3kr4 n MET 396 N -1.00 0.40 0.24 1.96 2.81 -0.64 -0.89 117.12 120.01 3kr4 n MET 396 Ca 0.07 0.05 0.13 0.00 -1.81 0.00 0.00 57.70 56.15 3kr4 n MET 396 Cb 0.37 -1.50 0.72 0.00 -0.71 0.00 0.00 33.22 32.10 3kr4 n MET 396 CO 0.00 0.00 0.00 1.57 1.51 0.00 0.00 175.97 179.05 3kr4 h LYS 397 N 0.00 0.00 -0.09 0.03 2.10 -1.82 -2.70 116.57 114.09 3kr4 h LYS 397 Ca 0.00 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 58.65 3kr4 h LYS 397 Cb 0.06 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 31.39 3kr4 h LYS 397 CO 0.00 0.00 0.00 1.97 -2.00 0.00 0.00 179.45 179.42 3kr4 n PHE 398 N -2.52 0.11 1.65 0.07 -0.00 -0.07 -4.10 117.46 112.60 3kr4 n PHE 398 Ca -0.02 -0.05 0.06 0.00 -0.00 0.00 0.00 57.45 57.44 3kr4 n PHE 398 Cb 0.19 0.00 0.26 0.00 -0.00 0.00 0.00 39.48 39.93 3kr4 n PHE 398 CO 0.00 0.00 0.00 -3.47 -0.00 0.00 0.00 176.76 173.29 3kr4 n ASP 399 N -0.12 0.65 -1.23 5.98 2.03 -1.02 -1.51 116.55 121.33 3kr4 n ASP 399 Ca 0.16 -1.78 0.07 0.00 0.52 0.00 0.00 54.79 53.77 3kr4 n ASP 399 Cb 0.24 -0.06 0.30 0.00 -0.72 0.00 0.00 41.12 40.88 3kr4 n ASP 399 CO 0.00 0.00 0.00 1.15 -1.92 0.00 0.00 177.20 176.43 3kr4 n MET 400 N -0.25 3.50 0.05 -0.67 0.00 -0.78 -2.20 117.12 116.76 3kr4 n MET 400 Ca 0.09 -2.96 0.05 0.00 0.00 0.00 0.00 57.70 54.88 3kr4 n MET 400 Cb 0.13 -1.98 0.46 0.00 0.00 0.00 0.00 33.22 31.83 3kr4 n MET 400 CO 0.00 0.00 0.00 0.77 0.00 0.00 0.00 175.97 176.74 3kr4 h SER 401 N 2.44 0.39 -0.15 3.17 0.02 -1.43 -0.13 113.55 117.86 3kr4 h SER 401 Ca 0.02 -0.01 -0.06 0.00 -0.84 0.00 0.00 61.79 60.90 3kr4 h SER 401 Cb 1.64 -0.10 -0.00 0.00 0.14 0.00 0.00 62.40 64.08 3kr4 h SER 401 CO 0.32 0.28 -0.13 1.23 -1.14 0.00 0.00 176.83 177.39 3kr4 h GLY 402 N 0.46 0.39 0.61 -3.77 0.00 -1.76 0.04 103.07 99.03 3kr4 h GLY 402 Ca 0.12 -0.39 0.08 0.00 0.00 0.00 0.00 47.33 47.14 3kr4 h GLY 402 CO -0.03 0.35 0.42 0.00 0.00 0.00 0.00 176.54 177.29 3kr4 h ALA 404 N 1.40 0.97 -0.68 0.00 0.00 -0.77 -0.33 119.26 119.85 3kr4 h ALA 404 Ca 0.35 -0.34 -0.04 0.00 0.00 0.00 0.00 54.91 54.88 3kr4 h ALA 404 Cb 0.27 -0.16 -0.03 0.00 0.00 0.00 0.00 17.79 17.87 3kr4 h ALA 404 CO -0.21 0.60 0.28 0.00 0.00 0.00 0.00 179.25 179.92 3kr4 h ALA 405 N 1.16 0.88 -0.62 0.00 0.00 -0.42 0.26 119.26 120.51 3kr4 h ALA 405 Ca 0.10 -0.17 -0.03 0.00 0.00 0.00 0.00 54.91 54.81 3kr4 h ALA 405 Cb 0.66 -0.27 -0.03 0.00 0.00 0.00 0.00 17.79 18.15 3kr4 h ALA 405 CO 0.05 0.49 0.27 0.28 0.00 0.00 0.00 179.25 180.34 3kr4 h VAL 406 N 0.96 1.23 -0.46 0.00 2.07 -0.85 0.80 116.25 120.00 3kr4 h VAL 406 Ca 0.23 -0.68 -0.14 0.00 0.82 0.00 0.00 66.70 66.92 3kr4 h VAL 406 Cb 0.20 0.52 -0.01 0.00 -1.52 0.00 0.00 31.29 30.47 3kr4 h VAL 406 CO -0.02 0.27 -0.26 -0.07 0.02 0.00 0.00 177.57 177.51 3kr4 h LEU 407 N 0.86 1.02 -0.82 2.57 3.38 -0.86 0.15 115.31 121.61 3kr4 h LEU 407 Ca 0.21 -0.41 0.06 0.00 0.09 0.00 0.00 57.88 57.83 3kr4 h LEU 407 Cb 0.17 -0.28 -0.06 0.00 0.09 0.00 0.00 40.66 40.58 3kr4 h LEU 407 CO -0.02 1.21 0.50 1.23 0.09 0.00 0.00 178.44 181.46 3kr4 h GLY 408 N 0.85 1.24 1.08 0.83 0.00 -0.82 -0.15 103.07 106.09 3kr4 h GLY 408 Ca 0.10 -0.36 -0.05 0.00 0.00 0.00 0.00 47.33 47.02 3kr4 h GLY 408 CO 0.08 0.24 0.29 0.00 0.00 0.00 0.00 176.54 177.14 3kr4 h ALA 410 N 1.18 1.12 0.01 0.00 0.00 -0.26 0.55 119.26 121.86 3kr4 h ALA 410 Ca 0.26 -0.09 0.03 0.00 0.00 0.00 0.00 54.91 55.10 3kr4 h ALA 410 Cb 0.24 -0.36 -0.04 0.00 0.00 0.00 0.00 17.79 17.64 3kr4 h ALA 410 CO -0.02 0.57 -0.20 -0.92 0.00 0.00 0.00 179.25 178.68 3kr4 h TYR 411 N 1.21 -0.52 -0.39 0.00 3.20 -0.59 0.19 116.97 120.06 3kr4 h TYR 411 Ca 0.32 0.02 -0.03 0.00 3.14 0.00 0.00 58.73 62.17 3kr4 h TYR 411 Cb -0.07 0.23 -0.02 0.00 1.54 0.00 0.00 36.73 38.41 3kr4 h TYR 411 CO -0.00 -0.28 0.11 0.00 -1.64 0.00 0.00 178.16 176.35 3kr4 h VAL 413 N 0.49 1.27 0.00 0.00 2.07 -0.82 0.12 116.25 119.38 3kr4 h VAL 413 Ca 0.13 -1.13 -0.06 0.00 0.82 0.00 0.00 66.70 66.46 3kr4 h VAL 413 Cb 0.27 1.12 -0.01 0.00 -1.52 0.00 0.00 31.29 31.15 3kr4 h VAL 413 CO -0.00 0.39 -0.27 1.23 0.02 0.00 0.00 177.57 178.93 3kr4 h GLY 414 N 0.64 0.00 0.45 2.17 0.00 -0.54 -0.16 103.07 105.63 3kr4 h GLY 414 Ca 0.12 0.00 -0.13 0.00 0.00 0.00 0.00 47.33 47.32 3kr4 h GLY 414 CO 0.03 0.00 -0.56 -0.84 0.00 0.00 0.00 176.54 175.17 3kr4 h THR 415 N 0.00 1.59 0.00 4.70 2.02 -0.68 -3.38 112.91 117.16 3kr4 h THR 415 Ca -0.00 -2.47 -0.12 0.00 0.77 0.00 0.00 66.41 64.59 3kr4 h THR 415 Cb 0.49 3.25 -0.02 0.00 -1.74 0.00 0.00 68.15 70.14 3kr4 h THR 415 CO 0.04 0.68 -0.55 -0.07 0.37 0.00 0.00 175.52 175.98 3kr4 h LEU 416 N -0.58 0.00 -2.66 2.58 3.38 -0.78 -3.49 115.31 113.75 3kr4 h LEU 416 Ca -0.10 0.00 -0.25 0.00 0.09 0.00 0.00 57.88 57.62 3kr4 h LEU 416 Cb 1.43 0.00 0.13 0.00 0.09 0.00 0.00 40.66 42.31 3kr4 h LEU 416 CO 0.10 0.55 -0.71 0.29 0.09 0.00 0.00 178.44 178.76 3kr4 n LYS 417 N -3.31 -1.79 -1.35 1.13 5.02 -0.07 -4.95 118.16 112.83 3kr4 n LYS 417 Ca 0.01 0.90 -0.35 0.00 -2.02 0.00 0.00 58.31 56.85 3kr4 n LYS 417 Cb 0.72 -5.29 0.11 0.00 -0.02 0.00 0.00 35.03 30.54 3kr4 n LYS 417 CO 0.00 0.00 0.00 -0.35 -0.52 0.00 0.00 177.40 176.53 3kr4 n PRO 418 N -3.14 0.54 -2.48 1.97 -0.04 -1.26 -5.02 135.00 125.58 3kr4 n PRO 418 Ca -0.07 0.25 -0.27 0.00 -0.04 0.00 0.00 63.50 63.37 3kr4 n PRO 418 Cb 0.59 -2.47 0.02 0.00 -0.04 0.00 0.00 33.50 31.60 3kr4 n PRO 418 CO 0.00 0.00 0.00 -1.21 -0.04 0.00 0.00 175.50 174.25 3kr4 s GLU 419 N -3.81 3.22 -0.51 0.54 2.02 -1.26 -4.57 118.70 114.34 3kr4 s GLU 419 Ca 0.77 0.12 0.00 0.00 0.02 0.00 0.00 54.97 55.88 3kr4 s GLU 419 Cb -0.33 -2.31 0.00 0.00 0.10 0.00 0.00 34.13 31.59 3kr4 s GLU 419 CO 0.47 -0.47 0.00 0.09 0.02 0.00 0.00 175.26 175.36 3kr4 n ASN 420 N -2.45 -4.07 -4.10 -0.19 3.02 -1.25 -4.98 115.26 101.25 3kr4 n ASN 420 Ca 0.03 0.12 -0.10 0.00 -0.03 0.00 0.00 54.58 54.59 3kr4 n ASN 420 Cb 0.56 -1.99 -0.11 0.00 -0.61 0.00 0.00 39.78 37.64 3kr4 n ASN 420 CO 0.00 0.00 0.00 0.68 -2.62 0.00 0.00 177.26 175.32 3kr4 s VAL 421 N -2.01 0.48 -0.08 2.41 -7.23 -1.26 0.22 120.40 112.93 3kr4 s VAL 421 Ca 0.00 -1.54 0.01 0.00 -1.81 0.00 0.00 61.98 58.63 3kr4 s VAL 421 Cb 0.00 -1.17 0.02 0.00 0.56 0.00 0.00 36.38 35.79 3kr4 s VAL 421 CO 0.00 -0.72 -0.08 -0.70 -0.31 0.00 0.00 175.10 173.29 3kr4 s GLU 422 N -2.93 1.41 -0.08 4.82 2.12 -0.28 -0.53 118.70 123.23 3kr4 s GLU 422 Ca 0.01 -0.26 0.04 0.00 0.36 0.00 0.00 54.97 55.12 3kr4 s GLU 422 Cb -0.00 -1.36 0.00 0.00 0.26 0.00 0.00 34.13 33.03 3kr4 s GLU 422 CO -0.04 -0.14 -0.21 0.42 -0.54 0.00 0.00 175.26 174.75 3kr4 s ILE 423 N 1.23 1.83 -0.19 -3.70 1.09 0.65 -1.18 121.20 120.93 3kr4 s ILE 423 Ca -0.04 -0.90 -0.05 0.00 -1.10 0.00 0.00 60.65 58.56 3kr4 s ILE 423 Cb -0.14 -1.59 -0.02 0.00 -1.06 0.00 0.00 42.46 39.65 3kr4 s ILE 423 CO -0.02 0.51 -0.01 -1.00 -0.10 0.00 0.00 174.94 174.31 3kr4 s HIS 424 N 0.32 3.03 -0.32 3.97 3.76 0.60 -0.59 115.29 126.06 3kr4 s HIS 424 Ca -0.15 -0.44 -0.10 0.00 -0.15 0.00 0.00 55.06 54.22 3kr4 s HIS 424 Cb -0.17 -2.05 -0.01 0.00 1.11 0.00 0.00 32.58 31.47 3kr4 s HIS 424 CO 0.07 -0.20 0.16 -0.06 -0.85 0.00 0.00 174.74 173.86 3kr4 s PHE 425 N 0.86 3.19 0.03 1.40 0.08 0.10 -0.58 117.98 123.06 3kr4 s PHE 425 Ca 0.00 -0.57 0.07 0.00 0.12 0.00 0.00 56.93 56.56 3kr4 s PHE 425 Cb -0.14 -2.37 -0.02 0.00 -0.57 0.00 0.00 43.02 39.91 3kr4 s PHE 425 CO 0.02 -0.46 -0.20 -0.51 -0.10 0.00 0.00 175.22 173.97 3kr4 s LEU 426 N 1.62 2.13 -0.19 -0.37 1.43 0.12 -1.62 118.68 121.81 3kr4 s LEU 426 Ca 0.05 -0.47 -0.09 0.00 -1.03 0.00 0.00 54.13 52.58 3kr4 s LEU 426 Cb -0.17 -0.94 0.07 0.00 0.03 0.00 0.00 46.19 45.17 3kr4 s LEU 426 CO 0.07 0.17 0.44 -0.55 0.23 0.00 0.00 176.35 176.70 3kr4 s SER 427 N -0.98 -0.49 -0.85 2.29 0.15 -0.75 -1.14 113.70 111.93 3kr4 s SER 427 Ca 0.07 0.98 -0.22 0.00 0.70 0.00 0.00 55.95 57.47 3kr4 s SER 427 Cb -0.08 1.00 0.07 0.00 -1.71 0.00 0.00 66.02 65.30 3kr4 s SER 427 CO 0.01 -0.21 1.20 0.00 1.20 0.00 0.00 173.24 175.45 3kr4 s ALA 428 N 1.77 3.00 -0.04 5.45 0.00 -1.26 -0.63 121.76 130.05 3kr4 s ALA 428 Ca -0.07 -2.13 -0.19 0.00 0.00 0.00 0.00 51.96 49.57 3kr4 s ALA 428 Cb -0.09 -4.18 -0.05 0.00 0.00 0.00 0.00 23.12 18.80 3kr4 s ALA 428 CO -0.13 -3.17 0.54 0.08 0.00 0.00 0.00 175.76 173.08 3kr4 s VAL 429 N 4.26 5.00 0.22 0.00 1.01 -0.66 -4.12 120.40 126.11 3kr4 s VAL 429 Ca 0.34 1.11 -0.22 0.00 0.00 0.00 0.00 61.98 63.22 3kr4 s VAL 429 Cb -0.07 -3.87 0.06 0.00 0.00 0.00 0.00 36.38 32.50 3kr4 s VAL 429 CO -0.00 0.41 0.95 0.00 0.00 0.00 0.00 175.10 176.46 3kr4 s GLU 431 N -2.63 1.44 -0.48 0.00 2.12 -1.26 -1.19 118.70 116.71 3kr4 s GLU 431 Ca 0.17 -0.61 -0.11 0.00 0.36 0.00 0.00 54.97 54.78 3kr4 s GLU 431 Cb -0.03 -1.37 0.11 0.00 0.26 0.00 0.00 34.13 33.10 3kr4 s GLU 431 CO 0.06 0.35 0.37 1.21 -0.54 0.00 0.00 175.26 176.71 3kr4 s ASN 432 N -0.34 5.83 0.31 -1.70 2.47 -0.20 -4.41 114.94 116.90 3kr4 s ASN 432 Ca 0.05 -1.76 0.03 0.00 0.42 0.00 0.00 52.86 51.60 3kr4 s ASN 432 Cb -0.07 -2.06 -0.05 0.00 -1.45 0.00 0.00 41.25 37.61 3kr4 s ASN 432 CO -0.00 -0.70 0.10 -0.04 -3.72 0.00 0.00 177.10 172.74 3kr4 s MET 433 N 1.45 1.59 -0.16 0.43 -1.94 -1.26 -1.40 119.30 118.01 3kr4 s MET 433 Ca 0.04 -1.89 -0.02 0.00 -1.71 0.00 0.00 55.69 52.11 3kr4 s MET 433 Cb -0.26 -0.48 -0.02 0.00 2.01 0.00 0.00 34.83 36.07 3kr4 s MET 433 CO 0.01 -0.31 -0.07 0.08 -0.01 0.00 0.00 175.02 174.72 3kr4 s VAL 434 N -3.51 3.49 0.08 -6.03 1.01 -1.26 -4.59 120.40 109.60 3kr4 s VAL 434 Ca 0.35 -0.49 -0.26 0.00 0.00 0.00 0.00 61.98 61.58 3kr4 s VAL 434 Cb 0.07 -2.52 0.08 0.00 0.00 0.00 0.00 36.38 34.01 3kr4 s VAL 434 CO 0.15 0.49 0.79 -0.55 0.00 0.00 0.00 175.10 175.98 3kr4 s SER 435 N 0.56 -0.41 0.58 3.32 0.15 -1.26 -4.98 113.70 111.66 3kr4 s SER 435 Ca -0.05 -0.07 0.28 0.00 0.70 0.00 0.00 55.95 56.82 3kr4 s SER 435 Cb -0.15 0.48 1.68 0.00 -1.71 0.00 0.00 66.02 66.33 3kr4 s SER 435 CO 0.03 -0.80 2.15 0.07 1.20 0.00 0.00 173.24 175.88 3kr4 h LYS 436 N 2.00 0.00 -0.01 5.44 2.10 -1.98 -2.92 116.57 121.20 3kr4 h LYS 436 Ca -0.26 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 58.39 3kr4 h LYS 436 Cb 1.26 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 32.59 3kr4 h LYS 436 CO 0.32 0.00 -0.07 0.09 -2.00 0.00 0.00 179.45 177.79 3kr4 n ASN 437 N -3.87 1.03 -4.82 7.07 5.03 -1.26 -4.99 115.26 113.45 3kr4 n ASN 437 Ca 0.00 -1.15 -0.32 0.00 0.87 0.00 0.00 54.58 53.98 3kr4 n ASN 437 Cb 0.25 0.02 0.03 0.00 -1.02 0.00 0.00 39.78 39.05 3kr4 n ASN 437 CO 0.00 0.00 0.00 -0.44 -1.83 0.00 0.00 177.26 174.99 3kr4 s SER 438 N -2.18 5.67 0.81 6.41 0.01 -1.11 -3.63 113.70 119.68 3kr4 s SER 438 Ca 0.35 1.66 -0.10 0.00 1.31 0.00 0.00 55.95 59.16 3kr4 s SER 438 Cb 0.21 -2.51 0.08 0.00 0.21 0.00 0.00 66.02 64.01 3kr4 s SER 438 CO 0.40 -1.24 1.10 -0.72 0.41 0.00 0.00 173.24 173.19 3kr4 s TYR 439 N -2.84 2.35 0.15 2.43 1.13 -1.26 -4.86 117.35 114.46 3kr4 s TYR 439 Ca 0.60 1.60 0.10 0.00 -1.41 0.00 0.00 57.07 57.96 3kr4 s TYR 439 Cb -0.14 -3.12 -0.04 0.00 -1.10 0.00 0.00 41.96 37.56 3kr4 s TYR 439 CO 0.47 -2.04 -0.24 1.03 -2.51 0.00 0.00 175.55 172.27 3kr4 s ARG 440 N -4.85 1.37 0.20 -3.49 0.52 -1.26 -4.62 118.95 106.81 3kr4 s ARG 440 Ca 0.62 -1.38 -0.31 0.00 -0.52 0.00 0.00 55.73 54.14 3kr4 s ARG 440 Cb -0.18 -1.70 -0.16 0.00 0.52 0.00 0.00 34.95 33.43 3kr4 s ARG 440 CO 0.56 0.38 1.05 -2.30 0.02 0.00 0.00 175.30 175.02 3kr4 n PRO 441 N 0.64 1.04 0.00 3.54 -0.02 -1.26 -1.07 135.00 137.86 3kr4 n PRO 441 Ca -0.16 0.37 0.00 0.00 -2.02 0.00 0.00 63.50 61.69 3kr4 n PRO 441 Cb 0.55 -1.78 0.00 0.00 -0.02 0.00 0.00 33.50 32.25 3kr4 n PRO 441 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3kr4 n GLY 442 N 1.80 3.14 3.72 -1.23 0.00 0.13 -5.03 105.19 107.72 3kr4 n GLY 442 Ca 0.14 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.74 3kr4 n GLY 442 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 3kr4 n ASP 443 N 0.09 3.01 -4.53 1.61 9.92 -0.23 -4.53 116.55 121.89 3kr4 n ASP 443 Ca 0.00 1.21 -0.36 0.00 -0.53 0.00 0.00 54.79 55.11 3kr4 n ASP 443 Cb 0.00 -1.52 -0.11 0.00 -0.64 0.00 0.00 41.12 38.85 3kr4 n ASP 443 CO 0.00 0.00 0.00 -0.63 0.13 0.00 0.00 177.20 176.70 3kr4 s ILE 444 N -1.11 4.62 0.23 0.53 1.01 -1.26 -1.10 121.20 124.12 3kr4 s ILE 444 Ca 0.55 -0.07 0.10 0.00 0.00 0.00 0.00 60.65 61.23 3kr4 s ILE 444 Cb -0.54 -3.15 -0.05 0.00 0.01 0.00 0.00 42.46 38.74 3kr4 s ILE 444 CO 0.62 0.36 -0.19 0.27 0.00 0.00 0.00 174.94 176.00 3kr4 s ILE 445 N 1.28 2.17 -0.22 2.92 -4.36 -0.56 -4.94 121.20 117.49 3kr4 s ILE 445 Ca 0.05 -2.21 -0.01 0.00 -0.26 0.00 0.00 60.65 58.22 3kr4 s ILE 445 Cb -0.15 -2.13 0.01 0.00 1.25 0.00 0.00 42.46 41.45 3kr4 s ILE 445 CO 0.04 -0.38 -0.10 -0.89 0.24 0.00 0.00 174.94 173.85 3kr4 s THR 446 N -2.37 2.74 0.88 8.37 2.01 -1.26 -0.15 115.64 125.86 3kr4 s THR 446 Ca 0.24 -0.83 -0.12 0.00 0.31 0.00 0.00 61.69 61.29 3kr4 s THR 446 Cb -0.05 -2.27 0.12 0.00 0.01 0.00 0.00 72.50 70.31 3kr4 s THR 446 CO 0.11 0.39 1.10 0.00 -0.69 0.00 0.00 174.62 175.52 3kr4 s ALA 447 N 1.36 1.72 -0.28 7.40 0.00 -0.22 -2.57 121.76 129.17 3kr4 s ALA 447 Ca 0.04 -0.18 0.24 0.00 0.00 0.00 0.00 51.96 52.06 3kr4 s ALA 447 Cb -0.15 -3.14 1.15 0.00 0.00 0.00 0.00 23.12 20.98 3kr4 s ALA 447 CO -0.07 -2.21 1.73 0.66 0.00 0.00 0.00 175.76 175.87 3kr4 h SER 448 N -1.44 0.00 -0.56 0.00 4.64 -1.71 -0.23 113.55 114.24 3kr4 h SER 448 Ca -0.49 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 60.83 3kr4 h SER 448 Cb 1.29 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.38 3kr4 h SER 448 CO 0.57 0.00 0.00 -0.46 -0.87 0.00 0.00 176.83 176.07 3kr4 n ASN 449 N -2.32 3.43 0.00 4.97 6.94 -1.26 -4.93 115.26 122.08 3kr4 n ASN 449 Ca 0.00 -2.13 0.00 0.00 -0.02 0.00 0.00 54.58 52.43 3kr4 n ASN 449 Cb 0.14 -0.44 0.00 0.00 -2.36 0.00 0.00 39.78 37.12 3kr4 n ASN 449 CO 0.00 0.00 0.00 0.61 -1.03 0.00 0.00 177.26 176.84 3kr4 n GLY 450 N 1.27 1.57 3.72 4.83 0.00 -0.10 -5.02 105.19 111.45 3kr4 n GLY 450 Ca 0.20 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.80 3kr4 n GLY 450 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3kr4 s LYS 451 N -0.44 4.37 0.09 1.61 1.02 -1.26 -4.75 119.74 120.38 3kr4 s LYS 451 Ca 0.00 1.96 -0.23 0.00 0.02 0.00 0.00 55.97 57.72 3kr4 s LYS 451 Cb 0.00 -3.28 -0.07 0.00 -0.52 0.00 0.00 37.83 33.96 3kr4 s LYS 451 CO 0.00 -0.35 0.68 0.95 -0.92 0.00 0.00 175.35 175.71 3kr4 s THR 452 N 0.98 4.63 -0.11 2.17 -4.23 -1.26 -1.06 115.64 116.77 3kr4 s THR 452 Ca 0.62 1.47 0.02 0.00 -1.18 0.00 0.00 61.69 62.62 3kr4 s THR 452 Cb -0.34 -4.03 0.01 0.00 1.34 0.00 0.00 72.50 69.48 3kr4 s THR 452 CO 0.31 0.49 -0.18 -0.63 -0.54 0.00 0.00 174.62 174.07 3kr4 s ILE 453 N -0.80 1.66 -0.31 2.99 1.01 0.79 -1.81 121.20 124.73 3kr4 s ILE 453 Ca 0.33 -0.75 -0.20 0.00 0.00 0.00 0.00 60.65 60.03 3kr4 s ILE 453 Cb -0.21 -1.48 -0.01 0.00 0.01 0.00 0.00 42.46 40.77 3kr4 s ILE 453 CO 0.22 0.47 0.63 -0.70 0.00 0.00 0.00 174.94 175.56 3kr4 s GLU 454 N 0.78 3.89 -0.31 2.79 2.12 0.06 -1.49 118.70 126.53 3kr4 s GLU 454 Ca -0.10 0.29 -0.29 0.00 0.36 0.00 0.00 54.97 55.23 3kr4 s GLU 454 Cb -0.16 -3.73 -0.01 0.00 0.26 0.00 0.00 34.13 30.49 3kr4 s GLU 454 CO 0.01 -0.58 1.59 0.08 -0.54 0.00 0.00 175.26 175.82 3kr4 s VAL 455 N 2.62 3.72 -0.33 3.70 1.01 -0.26 -1.44 120.40 129.42 3kr4 s VAL 455 Ca 0.25 0.77 0.23 0.00 0.00 0.00 0.00 61.98 63.23 3kr4 s VAL 455 Cb -0.15 -3.86 -0.08 0.00 0.00 0.00 0.00 36.38 32.29 3kr4 s VAL 455 CO 0.12 -0.47 0.97 0.61 0.00 0.00 0.00 175.10 176.32 3kr4 n GLY 456 N 4.99 -1.32 3.45 4.51 0.00 -1.26 0.22 105.19 115.77 3kr4 n GLY 456 Ca 0.19 -0.32 0.01 0.00 0.00 0.00 0.00 46.02 45.90 3kr4 n GLY 456 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 173.32 173.53 3kr4 s ASN 457 N -4.77 -1.06 0.06 1.61 3.84 -1.26 -4.77 114.94 108.59 3kr4 s ASN 457 Ca -0.00 1.17 0.13 0.00 0.21 0.00 0.00 52.86 54.37 3kr4 s ASN 457 Cb 0.12 2.09 0.58 0.00 -0.55 0.00 0.00 41.25 43.49 3kr4 s ASN 457 CO 0.81 -0.20 1.42 0.35 -2.79 0.00 0.00 177.10 176.68 3kr4 n THR 458 N 5.36 1.19 1.44 -5.21 -2.24 -1.26 -1.47 114.28 112.09 3kr4 n THR 458 Ca -0.08 0.33 0.14 0.00 -2.27 0.00 0.00 64.05 62.17 3kr4 n THR 458 Cb 0.50 -1.18 0.66 0.00 -2.10 0.00 0.00 70.33 68.22 3kr4 n THR 458 CO 0.00 0.00 0.00 -0.67 -0.57 0.00 0.00 175.07 173.83 3kr4 n ASP 459 N -1.66 0.35 -2.56 3.42 2.03 -0.94 -3.55 116.55 113.64 3kr4 n ASP 459 Ca 0.02 -0.51 -0.31 0.00 0.52 0.00 0.00 54.79 54.51 3kr4 n ASP 459 Cb 0.14 -0.11 0.00 0.00 -0.72 0.00 0.00 41.12 40.42 3kr4 n ASP 459 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 3kr4 n ALA 460 N -1.02 6.33 0.08 -1.67 0.00 -0.54 -4.66 120.51 119.03 3kr4 n ALA 460 Ca 0.15 -3.33 -0.04 0.00 0.00 0.00 0.00 53.44 50.22 3kr4 n ALA 460 Cb 0.26 -1.98 -0.07 0.00 0.00 0.00 0.00 19.45 17.66 3kr4 n ALA 460 CO 0.00 0.00 0.00 1.05 0.00 0.00 0.00 177.50 178.55 3kr4 h GLU 461 N 2.74 0.00 -0.29 0.00 9.09 -1.79 -3.35 114.58 120.97 3kr4 h GLU 461 Ca 0.47 0.00 0.02 0.00 0.05 0.00 0.00 59.36 59.90 3kr4 h GLU 461 Cb 0.50 0.00 -0.02 0.00 -1.65 0.00 0.00 28.75 27.58 3kr4 h GLU 461 CO 1.14 0.83 0.15 0.78 0.05 0.00 0.00 179.01 181.96 3kr4 h GLY 462 N 3.17 0.39 2.00 1.06 0.00 -1.92 -2.21 103.07 105.57 3kr4 h GLY 462 Ca -0.01 -0.11 -0.01 0.00 0.00 0.00 0.00 47.33 47.20 3kr4 h GLY 462 CO 0.11 0.09 -0.06 0.07 0.00 0.00 0.00 176.54 176.75 3kr4 h ARG 463 N 0.31 0.00 -0.10 4.80 0.11 -1.94 -0.90 114.38 116.67 3kr4 h ARG 463 Ca 0.12 0.00 -0.05 0.00 0.10 0.00 0.00 59.98 60.15 3kr4 h ARG 463 Cb 0.03 0.00 -0.00 0.00 1.11 0.00 0.00 29.97 31.11 3kr4 h ARG 463 CO -0.08 0.06 -0.12 -0.07 0.10 0.00 0.00 179.97 179.86 3kr4 h LEU 464 N 0.00 0.28 -0.72 0.08 3.38 -1.56 0.60 115.31 117.37 3kr4 h LEU 464 Ca -0.00 -0.51 -0.06 0.00 0.09 0.00 0.00 57.88 57.40 3kr4 h LEU 464 Cb 0.11 -0.08 -0.03 0.00 0.09 0.00 0.00 40.66 40.75 3kr4 h LEU 464 CO 0.01 0.73 0.21 0.71 0.09 0.00 0.00 178.44 180.19 3kr4 h THR 465 N -0.16 1.26 -0.40 0.22 1.35 -1.32 -3.00 112.91 110.86 3kr4 h THR 465 Ca 0.01 -0.92 -0.09 0.00 -0.55 0.00 0.00 66.41 64.86 3kr4 h THR 465 Cb 0.66 0.49 -0.02 0.00 -1.73 0.00 0.00 68.15 67.55 3kr4 h THR 465 CO 0.03 0.36 -0.12 -0.07 -0.25 0.00 0.00 175.52 175.47 3kr4 h LEU 466 N 1.07 0.70 -0.19 3.87 3.38 -1.09 -1.98 115.31 121.08 3kr4 h LEU 466 Ca 0.23 -0.21 0.05 0.00 0.09 0.00 0.00 57.88 58.05 3kr4 h LEU 466 Cb 0.32 -0.19 -0.07 0.00 0.09 0.00 0.00 40.66 40.82 3kr4 h LEU 466 CO -0.00 0.84 -0.26 0.00 0.09 0.00 0.00 178.44 179.11 3kr4 h ALA 467 N 1.22 -0.21 -0.33 1.53 0.00 -0.74 0.56 119.26 121.29 3kr4 h ALA 467 Ca 0.11 0.05 -0.08 0.00 0.00 0.00 0.00 54.91 55.00 3kr4 h ALA 467 Cb 0.57 0.53 -0.02 0.00 0.00 0.00 0.00 17.79 18.87 3kr4 h ALA 467 CO 0.04 -0.71 -0.12 -0.44 0.00 0.00 0.00 179.25 178.02 3kr4 h ASP 468 N -0.30 0.55 0.08 0.00 3.32 -1.46 -1.23 116.42 117.39 3kr4 h ASP 468 Ca 0.12 -0.15 -0.16 0.00 0.02 0.00 0.00 57.03 56.86 3kr4 h ASP 468 Cb 0.48 -0.15 -0.01 0.00 0.22 0.00 0.00 39.33 39.88 3kr4 h ASP 468 CO -0.36 0.71 -0.56 0.00 -1.72 0.00 0.00 179.24 177.31 3kr4 h ALA 469 N 1.35 0.73 -0.65 3.45 0.00 -0.70 -1.70 119.26 121.73 3kr4 h ALA 469 Ca 0.10 -0.51 -0.06 0.00 0.00 0.00 0.00 54.91 54.43 3kr4 h ALA 469 Cb 0.52 -0.08 -0.03 0.00 0.00 0.00 0.00 17.79 18.20 3kr4 h ALA 469 CO 0.03 0.69 0.17 -0.07 0.00 0.00 0.00 179.25 180.08 3kr4 h LEU 470 N 0.38 0.97 -0.27 0.00 3.38 0.28 0.15 115.31 120.20 3kr4 h LEU 470 Ca 0.01 -0.22 0.01 0.00 0.09 0.00 0.00 57.88 57.76 3kr4 h LEU 470 Cb 1.09 -0.26 -0.02 0.00 0.09 0.00 0.00 40.66 41.57 3kr4 h LEU 470 CO 0.10 0.94 0.17 0.58 0.09 0.00 0.00 178.44 180.32 3kr4 h VAL 471 N 0.96 1.04 -0.11 1.22 2.07 -1.07 -0.98 116.25 119.38 3kr4 h VAL 471 Ca 0.21 -0.12 0.02 0.00 0.82 0.00 0.00 66.70 67.63 3kr4 h VAL 471 Cb 0.34 0.67 -0.02 0.00 -1.52 0.00 0.00 31.29 30.76 3kr4 h VAL 471 CO -0.00 0.06 -0.01 0.22 0.02 0.00 0.00 177.57 177.86 3kr4 h TYR 472 N 0.34 -0.02 -0.48 1.57 3.20 -1.18 -2.35 116.97 118.04 3kr4 h TYR 472 Ca 0.10 0.01 0.08 0.00 3.14 0.00 0.00 58.73 62.06 3kr4 h TYR 472 Cb -0.02 0.03 -0.06 0.00 1.54 0.00 0.00 36.73 38.22 3kr4 h TYR 472 CO -0.07 -0.03 0.11 0.00 -1.64 0.00 0.00 178.16 176.53 3kr4 h ALA 473 N 1.10 0.55 -0.47 1.82 0.00 -0.48 -2.60 119.26 119.18 3kr4 h ALA 473 Ca 0.05 0.09 -0.04 0.00 0.00 0.00 0.00 54.91 55.02 3kr4 h ALA 473 Cb 0.07 0.11 -0.02 0.00 0.00 0.00 0.00 17.79 17.95 3kr4 h ALA 473 CO -0.10 -0.29 0.13 1.49 0.00 0.00 0.00 179.25 180.48 3kr4 h GLU 474 N 0.25 0.70 0.00 0.00 4.81 -1.06 -1.36 114.58 117.92 3kr4 h GLU 474 Ca 0.24 -0.12 -0.00 0.00 -0.13 0.00 0.00 59.36 59.34 3kr4 h GLU 474 Cb 0.30 -0.12 -0.00 0.00 0.63 0.00 0.00 28.75 29.57 3kr4 h GLU 474 CO -0.30 0.62 -0.01 0.87 -0.73 0.00 0.00 179.01 179.47 3kr4 h LYS 475 N 0.68 0.00 0.00 1.92 1.57 -1.03 -0.81 116.57 118.89 3kr4 h LYS 475 Ca 0.16 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.94 3kr4 h LYS 475 Cb 0.23 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.54 3kr4 h LYS 475 CO -0.01 0.01 0.00 1.28 -0.57 0.00 0.00 179.45 180.16 3kr4 n LEU 476 N -3.21 0.73 -2.15 2.94 4.77 -0.51 -4.94 117.00 114.62 3kr4 n LEU 476 Ca -0.02 0.64 -0.07 0.00 -0.03 0.00 0.00 56.01 56.52 3kr4 n LEU 476 Cb 0.12 -0.49 0.03 0.00 -2.33 0.00 0.00 43.42 40.75 3kr4 n LEU 476 CO 0.23 -0.44 0.03 0.61 -1.33 0.00 0.00 177.39 176.49 3kr4 n GLY 477 N 0.45 0.06 4.00 -0.72 0.00 -0.31 -5.05 105.19 103.60 3kr4 n GLY 477 Ca 0.03 -0.07 -0.18 0.00 0.00 0.00 0.00 46.02 45.80 3kr4 n GLY 477 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 3kr4 s VAL 478 N -3.16 3.82 0.01 1.61 -7.23 -1.26 -4.95 120.40 109.24 3kr4 s VAL 478 Ca 0.10 -0.99 -0.07 0.00 -1.81 0.00 0.00 61.98 59.20 3kr4 s VAL 478 Cb -0.01 -3.31 -0.30 0.00 0.56 0.00 0.00 36.38 33.32 3kr4 s VAL 478 CO 0.32 -0.12 0.90 0.44 -0.31 0.00 0.00 175.10 176.32 3kr4 h ASP 479 N 0.83 0.54 -3.92 4.85 3.32 -0.57 -3.47 116.42 118.00 3kr4 h ASP 479 Ca -0.44 -0.68 -0.34 0.00 0.02 0.00 0.00 57.03 55.59 3kr4 h ASP 479 Cb 1.26 -0.17 -0.29 0.00 0.22 0.00 0.00 39.33 40.35 3kr4 h ASP 479 CO 0.51 1.56 -0.76 -0.31 -1.72 0.00 0.00 179.24 178.52 3kr4 s TYR 480 N -2.61 0.53 -0.17 4.55 2.02 -1.11 -3.90 117.35 116.67 3kr4 s TYR 480 Ca -0.10 -0.10 0.01 0.00 -0.37 0.00 0.00 57.07 56.51 3kr4 s TYR 480 Cb 0.06 -0.35 0.01 0.00 -0.40 0.00 0.00 41.96 41.28 3kr4 s TYR 480 CO 0.88 -0.01 -0.17 0.42 -1.57 0.00 0.00 175.55 175.09 3kr4 s ILE 481 N -0.11 2.40 -0.18 2.71 1.01 -0.48 -1.04 121.20 125.51 3kr4 s ILE 481 Ca 0.02 -0.85 0.01 0.00 0.00 0.00 0.00 60.65 59.83 3kr4 s ILE 481 Cb -0.03 -2.01 0.03 0.00 0.01 0.00 0.00 42.46 40.47 3kr4 s ILE 481 CO -0.00 0.52 -0.15 -0.69 0.00 0.00 0.00 174.94 174.62 3kr4 s VAL 482 N 1.03 1.84 0.09 2.92 1.01 -0.44 -1.15 120.40 125.69 3kr4 s VAL 482 Ca -0.01 -0.93 0.01 0.00 0.00 0.00 0.00 61.98 61.05 3kr4 s VAL 482 Cb -0.15 -1.76 -0.04 0.00 0.00 0.00 0.00 36.38 34.44 3kr4 s VAL 482 CO -0.05 0.38 0.21 1.51 0.00 0.00 0.00 175.10 177.16 3kr4 s ASP 483 N 1.35 6.24 -0.05 3.32 1.47 -0.26 -0.65 116.67 128.09 3kr4 s ASP 483 Ca 0.02 0.20 -0.00 0.00 1.18 0.00 0.00 52.55 53.95 3kr4 s ASP 483 Cb -0.14 -1.88 0.03 0.00 -0.34 0.00 0.00 42.92 40.58 3kr4 s ASP 483 CO -0.11 0.14 -0.01 -0.51 0.68 0.00 0.00 175.17 175.36 3kr4 s ILE 484 N -1.57 0.34 -0.16 2.11 2.07 -0.28 -0.64 121.20 123.07 3kr4 s ILE 484 Ca 0.34 0.05 -0.19 0.00 -1.41 0.00 0.00 60.65 59.44 3kr4 s ILE 484 Cb -0.12 -0.45 0.05 0.00 0.13 0.00 0.00 42.46 42.07 3kr4 s ILE 484 CO 0.27 0.21 0.51 0.00 -1.91 0.00 0.00 174.94 174.02 3kr4 s ALA 485 N 1.36 -1.27 -1.35 1.50 0.00 -0.13 -1.76 121.76 120.12 3kr4 s ALA 485 Ca -0.05 1.34 -0.16 0.00 0.00 0.00 0.00 51.96 53.10 3kr4 s ALA 485 Cb -0.13 -0.69 0.08 0.00 0.00 0.00 0.00 23.12 22.37 3kr4 s ALA 485 CO -0.02 -0.26 1.89 0.25 0.00 0.00 0.00 175.76 177.62 3kr4 n THR 486 N 2.50 3.83 -0.06 0.00 -2.24 -1.26 -0.79 114.28 116.27 3kr4 n THR 486 Ca -0.15 -3.81 -0.21 0.00 -2.27 0.00 0.00 64.05 57.61 3kr4 n THR 486 Cb 0.56 -2.45 -0.13 0.00 -2.10 0.00 0.00 70.33 66.22 3kr4 n THR 486 CO 0.00 0.00 0.00 -0.11 -0.57 0.00 0.00 175.07 174.39 3kr4 n LEU 487 N 7.05 2.53 -3.79 3.22 7.94 -1.26 -4.76 117.00 127.94 3kr4 n LEU 487 Ca 0.48 0.17 -0.16 0.00 -1.11 0.00 0.00 56.01 55.39 3kr4 n LEU 487 Cb 0.43 -1.01 -0.16 0.00 0.53 0.00 0.00 43.42 43.20 3kr4 n LEU 487 CO 0.80 0.76 -0.36 0.42 -1.11 0.00 0.00 177.39 177.90 3kr4 s THR 488 N -2.51 0.03 0.54 1.96 -4.23 -1.26 -4.94 115.64 105.22 3kr4 s THR 488 Ca -0.28 0.17 0.25 0.00 -1.18 0.00 0.00 61.69 60.65 3kr4 s THR 488 Cb 0.08 -0.15 0.37 0.00 1.34 0.00 0.00 72.50 74.14 3kr4 s THR 488 CO 0.67 0.11 2.03 1.23 -0.54 0.00 0.00 174.62 178.12 3kr4 h GLY 489 N 7.30 0.00 1.84 3.99 0.00 -1.93 -2.39 103.07 111.87 3kr4 h GLY 489 Ca -0.44 0.00 0.01 0.00 0.00 0.00 0.00 47.33 46.89 3kr4 h GLY 489 CO 0.47 0.00 0.08 0.00 0.00 0.00 0.00 176.54 177.09 3kr4 h ALA 490 N 1.76 1.22 -0.62 3.60 0.00 -1.97 -1.93 119.26 121.32 3kr4 h ALA 490 Ca 0.18 -0.00 0.13 0.00 0.00 0.00 0.00 54.91 55.23 3kr4 h ALA 490 Cb 0.78 0.00 -0.04 0.00 0.00 0.00 0.00 17.79 18.54 3kr4 h ALA 490 CO -0.00 -0.09 0.42 0.52 0.00 0.00 0.00 179.25 180.10 3kr4 h MET 491 N 0.00 0.25 0.00 0.00 2.86 -1.83 -0.33 114.93 115.89 3kr4 h MET 491 Ca 0.01 -0.02 -0.03 0.00 -2.06 0.00 0.00 59.70 57.60 3kr4 h MET 491 Cb 0.16 -0.06 -0.00 0.00 0.06 0.00 0.00 31.60 31.76 3kr4 h MET 491 CO -0.00 0.17 -0.16 -0.07 1.06 0.00 0.00 176.91 177.91 3kr4 h LEU 492 N 0.26 0.00 0.00 1.22 3.38 -1.58 0.98 115.31 119.56 3kr4 h LEU 492 Ca 0.30 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.27 3kr4 h LEU 492 Cb 0.80 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.55 3kr4 h LEU 492 CO -0.06 0.16 -0.97 -1.22 0.09 0.00 0.00 178.44 176.44 3kr4 n TYR 493 N -3.96 0.13 -0.08 1.13 4.02 -0.18 -3.47 117.16 114.75 3kr4 n TYR 493 Ca -0.02 0.04 -0.16 0.00 -0.01 0.00 0.00 57.90 57.75 3kr4 n TYR 493 Cb 0.25 -0.29 -0.05 0.00 -0.02 0.00 0.00 39.34 39.23 3kr4 n TYR 493 CO 0.00 0.00 0.00 -1.13 -1.01 0.00 0.00 176.86 174.72 3kr4 n SER 494 N -1.76 1.54 -0.04 7.72 3.41 -0.89 -4.81 113.62 118.78 3kr4 n SER 494 Ca 0.03 0.26 -0.02 0.00 -0.26 0.00 0.00 58.87 58.88 3kr4 n SER 494 Cb 0.39 -0.61 -0.09 0.00 -0.26 0.00 0.00 64.21 63.64 3kr4 n SER 494 CO 0.00 0.00 0.00 0.18 -0.16 0.00 0.00 175.04 175.06 3kr4 n LEU 495 N -4.02 0.00 0.00 1.04 4.77 -0.37 -5.10 117.00 113.31 3kr4 n LEU 495 Ca -0.29 0.00 0.00 0.00 -0.03 0.00 0.00 56.01 55.69 3kr4 n LEU 495 Cb 0.63 0.18 0.00 0.00 -2.33 0.00 0.00 43.42 41.90 3kr4 n LEU 495 CO 0.07 0.18 0.00 0.61 -1.33 0.00 0.00 177.39 176.93 3kr4 n GLY 496 N 2.13 -0.17 0.00 -0.72 0.00 0.20 -4.36 105.19 102.26 3kr4 n GLY 496 Ca -0.13 -1.38 0.12 0.00 0.00 0.00 0.00 46.02 44.63 3kr4 n GLY 496 CO 0.00 0.00 0.00 -1.30 0.00 0.00 0.00 173.32 172.02 3kr4 n THR 497 N 0.00 0.02 -0.05 2.61 -2.24 -1.26 -4.30 114.28 109.06 3kr4 n THR 497 Ca 0.00 -0.02 -0.18 0.00 -2.27 0.00 0.00 64.05 61.58 3kr4 n THR 497 Cb 0.00 0.37 -0.13 0.00 -2.10 0.00 0.00 70.33 68.46 3kr4 n THR 497 CO 0.00 0.00 0.00 -1.20 -0.57 0.00 0.00 175.07 173.30 3kr4 n SER 498 N -1.53 1.84 -4.32 3.42 7.64 -1.26 -4.34 113.62 115.07 3kr4 n SER 498 Ca 0.05 0.10 -0.33 0.00 1.01 0.00 0.00 58.87 59.71 3kr4 n SER 498 Cb 0.34 -0.54 -0.15 0.00 -1.01 0.00 0.00 64.21 62.85 3kr4 n SER 498 CO 0.00 0.00 0.00 -0.31 -3.01 0.00 0.00 175.04 171.72 3kr4 s TYR 499 N -2.55 2.75 0.58 1.43 4.12 -1.26 -4.54 117.35 117.88 3kr4 s TYR 499 Ca -0.24 -0.80 -0.17 0.00 0.02 0.00 0.00 57.07 55.88 3kr4 s TYR 499 Cb 0.07 -1.82 -0.04 0.00 -1.52 0.00 0.00 41.96 38.66 3kr4 s TYR 499 CO 0.72 -0.30 1.08 0.00 0.02 0.00 0.00 175.55 177.07 3kr4 s ALA 500 N 0.41 2.69 -0.11 3.71 0.00 -0.81 -4.55 121.76 123.10 3kr4 s ALA 500 Ca -0.12 0.54 -0.05 0.00 0.00 0.00 0.00 51.96 52.33 3kr4 s ALA 500 Cb -0.16 -3.28 -0.04 0.00 0.00 0.00 0.00 23.12 19.64 3kr4 s ALA 500 CO 0.06 -0.82 0.09 0.20 0.00 0.00 0.00 175.76 175.28 3kr4 s GLY 501 N -2.42 2.04 -0.05 0.00 0.00 -1.13 -0.25 107.32 105.51 3kr4 s GLY 501 Ca 0.67 -0.71 0.05 0.00 0.00 0.00 0.00 44.72 44.73 3kr4 s GLY 501 CO 0.33 -0.43 -0.20 0.54 0.00 0.00 0.00 173.10 173.34 3kr4 s VAL 502 N -0.92 2.55 0.13 1.40 0.11 0.20 -1.01 120.40 122.86 3kr4 s VAL 502 Ca 0.14 -0.90 0.07 0.00 -2.93 0.00 0.00 61.98 58.36 3kr4 s VAL 502 Cb -0.12 -1.96 -0.04 0.00 -1.53 0.00 0.00 36.38 32.73 3kr4 s VAL 502 CO 0.03 0.58 -0.17 -0.36 -3.33 0.00 0.00 175.10 171.85 3kr4 s PHE 503 N -0.47 1.62 0.13 1.54 0.08 -0.20 -0.79 117.98 119.89 3kr4 s PHE 503 Ca 0.06 -0.48 -0.25 0.00 0.12 0.00 0.00 56.93 56.38 3kr4 s PHE 503 Cb -0.12 -0.85 0.08 0.00 -0.57 0.00 0.00 43.02 41.57 3kr4 s PHE 503 CO 0.01 0.21 1.06 0.20 -0.10 0.00 0.00 175.22 176.60 3kr4 s GLY 504 N -2.31 -0.10 0.00 4.36 0.00 -1.26 -0.13 107.32 107.88 3kr4 s GLY 504 Ca 0.09 -0.00 0.21 0.00 0.00 0.00 0.00 44.72 45.02 3kr4 s GLY 504 CO 0.04 1.41 1.50 1.16 0.00 0.00 0.00 173.10 177.21 3kr4 n ASN 505 N -0.84 3.81 -3.51 1.64 0.23 -0.63 -4.81 115.26 111.15 3kr4 n ASN 505 Ca -0.04 -2.00 -0.09 0.00 -0.53 0.00 0.00 54.58 51.92 3kr4 n ASN 505 Cb 0.60 -0.45 -0.09 0.00 -2.08 0.00 0.00 39.78 37.76 3kr4 n ASN 505 CO 0.00 0.00 0.00 0.21 -0.93 0.00 0.00 177.26 176.54 3kr4 s ASN 506 N -1.01 -0.02 0.24 0.53 3.84 -1.26 -4.86 114.94 112.40 3kr4 s ASN 506 Ca 0.45 0.63 -0.02 0.00 0.21 0.00 0.00 52.86 54.13 3kr4 s ASN 506 Cb 0.24 1.22 0.28 0.00 -0.55 0.00 0.00 41.25 42.44 3kr4 s ASN 506 CO 0.31 -0.26 1.69 -0.33 -2.79 0.00 0.00 177.10 175.72 3kr4 h GLU 507 N 8.18 0.73 0.33 0.43 5.08 -1.96 -1.23 114.58 126.14 3kr4 h GLU 507 Ca -0.17 -0.25 -0.01 0.00 -1.00 0.00 0.00 59.36 57.92 3kr4 h GLU 507 Cb 1.13 -0.06 -0.00 0.00 0.50 0.00 0.00 28.75 30.32 3kr4 h GLU 507 CO 0.19 0.84 -0.19 0.93 -1.00 0.00 0.00 179.01 179.78 3kr4 h GLU 508 N 0.66 -0.47 -0.51 2.33 3.07 -1.99 -1.22 114.58 116.45 3kr4 h GLU 508 Ca 0.11 0.03 0.07 0.00 -0.50 0.00 0.00 59.36 59.07 3kr4 h GLU 508 Cb 0.62 0.11 -0.06 0.00 -0.84 0.00 0.00 28.75 28.57 3kr4 h GLU 508 CO 0.04 -0.31 0.17 1.25 -1.40 0.00 0.00 179.01 178.76 3kr4 h LEU 509 N -0.49 0.17 -0.42 1.33 5.85 -1.92 -1.08 115.31 118.75 3kr4 h LEU 509 Ca -0.04 0.06 0.05 0.00 0.84 0.00 0.00 57.88 58.79 3kr4 h LEU 509 Cb 0.39 0.05 -0.04 0.00 0.37 0.00 0.00 40.66 41.43 3kr4 h LEU 509 CO 0.05 0.12 0.17 0.40 -0.34 0.00 0.00 178.44 178.83 3kr4 h ILE 510 N 0.35 0.90 -0.66 4.05 2.04 -1.00 -1.73 117.51 121.45 3kr4 h ILE 510 Ca 0.25 -0.12 -0.00 0.00 1.00 0.00 0.00 64.86 65.98 3kr4 h ILE 510 Cb 0.27 0.52 -0.03 0.00 -0.74 0.00 0.00 36.82 36.84 3kr4 h ILE 510 CO -0.26 0.06 0.40 0.78 0.00 0.00 0.00 178.15 179.13 3kr4 h ASN 511 N 0.34 0.78 -1.01 1.72 2.35 -0.63 0.03 115.58 119.17 3kr4 h ASN 511 Ca 0.19 -0.04 0.05 0.00 -0.55 0.00 0.00 56.30 55.95 3kr4 h ASN 511 Cb 0.16 -0.20 -0.06 0.00 0.05 0.00 0.00 38.32 38.27 3kr4 h ASN 511 CO -0.18 0.60 0.66 0.11 -1.65 0.00 0.00 177.43 176.97 3kr4 h LYS 512 N 0.91 1.21 -0.28 0.81 1.57 -0.64 0.14 116.57 120.28 3kr4 h LYS 512 Ca 0.24 -0.07 -0.11 0.00 -1.87 0.00 0.00 60.65 58.83 3kr4 h LYS 512 Cb -0.04 -0.27 -0.00 0.00 0.08 0.00 0.00 32.23 31.99 3kr4 h LYS 512 CO -0.05 0.80 -0.26 0.82 -0.57 0.00 0.00 179.45 180.19 3kr4 h ILE 513 N 1.25 1.30 -0.54 1.86 1.08 -0.69 0.11 117.51 121.87 3kr4 h ILE 513 Ca 0.41 -1.42 0.01 0.00 -0.39 0.00 0.00 64.86 63.47 3kr4 h ILE 513 Cb 0.05 1.58 -0.03 0.00 -3.07 0.00 0.00 36.82 35.36 3kr4 h ILE 513 CO -0.14 0.45 0.35 -0.07 -0.69 0.00 0.00 178.15 178.05 3kr4 h LEU 514 N 0.41 0.59 -0.46 1.44 3.38 -0.72 0.21 115.31 120.16 3kr4 h LEU 514 Ca 0.05 -0.01 -0.01 0.00 0.09 0.00 0.00 57.88 57.99 3kr4 h LEU 514 Cb 0.82 -0.14 -0.02 0.00 0.09 0.00 0.00 40.66 41.41 3kr4 h LEU 514 CO 0.07 0.43 0.24 -0.61 0.09 0.00 0.00 178.44 178.65 3kr4 h GLN 515 N 0.71 0.65 -0.37 1.13 5.75 -0.61 -1.65 115.11 120.72 3kr4 h GLN 515 Ca 0.20 -0.09 -0.02 0.00 -0.15 0.00 0.00 58.65 58.60 3kr4 h GLN 515 Cb -0.05 -0.12 -0.02 0.00 1.07 0.00 0.00 27.48 28.35 3kr4 h GLN 515 CO -0.06 0.53 0.16 0.77 -2.65 0.00 0.00 178.83 177.59 3kr4 h SER 516 N 0.60 0.46 -0.47 -0.69 0.02 -0.58 -1.43 113.55 111.46 3kr4 h SER 516 Ca 0.16 -0.04 0.03 0.00 -0.84 0.00 0.00 61.79 61.10 3kr4 h SER 516 Cb 0.08 -0.12 -0.04 0.00 0.14 0.00 0.00 62.40 62.47 3kr4 h SER 516 CO -0.02 0.41 0.26 -1.28 -1.14 0.00 0.00 176.83 175.06 3kr4 h SER 517 N 0.52 0.41 -0.12 3.07 0.87 -0.07 -0.58 113.55 117.65 3kr4 h SER 517 Ca 0.13 0.01 -0.01 0.00 -1.23 0.00 0.00 61.79 60.69 3kr4 h SER 517 Cb 0.08 -0.07 -0.00 0.00 -0.44 0.00 0.00 62.40 61.97 3kr4 h SER 517 CO -0.02 0.29 0.02 0.50 -0.53 0.00 0.00 176.83 177.10 3kr4 h LYS 518 N 0.52 0.19 -0.04 2.24 3.64 -0.37 -0.70 116.57 122.05 3kr4 h LYS 518 Ca 0.20 -0.05 -0.14 0.00 -1.27 0.00 0.00 60.65 59.38 3kr4 h LYS 518 Cb 0.06 -0.02 -0.01 0.00 -0.41 0.00 0.00 32.23 31.84 3kr4 h LYS 518 CO -0.11 0.37 -0.63 1.79 -2.27 0.00 0.00 179.45 178.60 3kr4 h THR 519 N -0.03 1.41 0.00 1.00 1.35 -1.29 -2.94 112.91 112.41 3kr4 h THR 519 Ca 0.04 -2.08 -0.03 0.00 -0.55 0.00 0.00 66.41 63.79 3kr4 h THR 519 Cb 0.27 2.08 -0.00 0.00 -1.73 0.00 0.00 68.15 68.77 3kr4 h THR 519 CO 0.00 0.61 -0.14 0.77 -0.25 0.00 0.00 175.52 176.50 3kr4 h SER 520 N 0.12 0.00 -4.33 5.36 4.64 -1.11 -3.47 113.55 114.76 3kr4 h SER 520 Ca -0.01 0.00 -0.39 0.00 -0.47 0.00 0.00 61.79 60.92 3kr4 h SER 520 Cb 1.13 0.00 0.06 0.00 -0.31 0.00 0.00 62.40 63.29 3kr4 h SER 520 CO 0.09 0.14 -0.59 0.59 -0.87 0.00 0.00 176.83 176.20 3kr4 n ASN 521 N -3.18 -5.99 -4.17 4.97 3.02 -0.29 -4.89 115.26 104.73 3kr4 n ASN 521 Ca 0.02 -0.28 -0.36 0.00 -0.03 0.00 0.00 54.58 53.93 3kr4 n ASN 521 Cb 0.51 -4.81 -0.12 0.00 -0.61 0.00 0.00 39.78 34.75 3kr4 n ASN 521 CO 0.00 0.00 0.00 -1.61 -2.62 0.00 0.00 177.26 173.03 3kr4 s GLU 522 N -5.67 2.29 0.30 3.52 2.02 -1.06 -4.96 118.70 115.13 3kr4 s GLU 522 Ca 0.30 -1.49 -0.29 0.00 0.02 0.00 0.00 54.97 53.51 3kr4 s GLU 522 Cb -0.13 -3.41 -0.09 0.00 0.10 0.00 0.00 34.13 30.60 3kr4 s GLU 522 CO 0.37 -0.82 1.10 -2.14 0.02 0.00 0.00 175.26 173.78 3kr4 s PRO 523 N 1.24 4.58 -0.01 0.39 0.02 -1.26 -4.53 135.00 135.43 3kr4 s PRO 523 Ca 0.01 1.78 -0.02 0.00 0.02 0.00 0.00 61.00 62.79 3kr4 s PRO 523 Cb -0.21 -3.11 -0.00 0.00 0.02 0.00 0.00 34.50 31.20 3kr4 s PRO 523 CO -0.02 0.16 0.05 0.08 -0.33 0.00 0.00 177.00 176.94 3kr4 s VAL 524 N -1.22 0.05 -0.01 3.83 1.01 -1.26 -1.92 120.40 120.87 3kr4 s VAL 524 Ca 0.46 -0.37 0.05 0.00 0.00 0.00 0.00 61.98 62.11 3kr4 s VAL 524 Cb -0.31 -0.19 -0.01 0.00 0.00 0.00 0.00 36.38 35.86 3kr4 s VAL 524 CO 0.40 -0.21 -0.15 0.86 0.00 0.00 0.00 175.10 176.00 3kr4 s TRP 525 N -0.63 1.39 -0.06 5.22 -0.11 0.65 -4.92 118.94 120.48 3kr4 s TRP 525 Ca -0.07 -0.27 -0.27 0.00 1.22 0.00 0.00 56.10 56.71 3kr4 s TRP 525 Cb -0.04 -0.90 -0.03 0.00 -1.50 0.00 0.00 33.47 31.00 3kr4 s TRP 525 CO 0.00 -0.04 0.87 -0.46 -4.62 0.00 0.00 176.95 172.70 3kr4 s TRP 526 N -0.32 3.58 0.15 5.86 -0.00 -1.26 -0.63 118.94 126.32 3kr4 s TRP 526 Ca 0.05 1.47 0.11 0.00 -0.00 0.00 0.00 56.10 57.72 3kr4 s TRP 526 Cb -0.06 -3.01 -0.04 0.00 -0.00 0.00 0.00 33.47 30.36 3kr4 s TRP 526 CO -0.00 -0.04 -0.25 -0.51 -0.00 0.00 0.00 176.95 176.15 3kr4 s LEU 527 N 1.24 2.36 0.36 5.86 1.43 0.03 -4.89 118.68 125.07 3kr4 s LEU 527 Ca 0.45 -0.79 -0.17 0.00 -1.03 0.00 0.00 54.13 52.59 3kr4 s LEU 527 Cb -0.19 -1.13 -0.09 0.00 0.03 0.00 0.00 46.19 44.80 3kr4 s LEU 527 CO 0.21 0.13 0.81 -2.16 0.23 0.00 0.00 176.35 175.57 3kr4 s PRO 528 N -2.30 4.06 -0.51 1.29 0.04 -1.26 -4.33 135.00 132.00 3kr4 s PRO 528 Ca 0.15 0.81 -0.18 0.00 0.04 0.00 0.00 61.00 61.82 3kr4 s PRO 528 Cb -0.09 -2.34 0.07 0.00 0.04 0.00 0.00 34.50 32.18 3kr4 s PRO 528 CO 0.07 0.08 0.56 0.42 0.04 0.00 0.00 177.00 178.17 3kr4 s ILE 529 N -2.07 5.00 -0.44 0.56 1.01 -1.26 -4.82 121.20 119.17 3kr4 s ILE 529 Ca 0.57 -0.77 -0.22 0.00 0.00 0.00 0.00 60.65 60.23 3kr4 s ILE 529 Cb -0.10 -4.27 0.02 0.00 0.01 0.00 0.00 42.46 38.13 3kr4 s ILE 529 CO 0.17 -0.77 0.71 -0.63 0.00 0.00 0.00 174.94 174.42 3kr4 s ILE 530 N 2.28 4.74 0.14 2.92 1.01 -1.26 -4.91 121.20 126.12 3kr4 s ILE 530 Ca 0.11 0.27 0.35 0.00 0.00 0.00 0.00 60.65 61.38 3kr4 s ILE 530 Cb -0.22 -4.26 0.39 0.00 0.01 0.00 0.00 42.46 38.38 3kr4 s ILE 530 CO 0.09 -0.65 2.02 0.78 0.00 0.00 0.00 174.94 177.18 3kr4 h ASN 531 N 8.92 0.00 -0.17 3.58 2.35 -1.99 -2.66 115.58 125.61 3kr4 h ASN 531 Ca -0.25 0.00 0.05 0.00 -0.55 0.00 0.00 56.30 55.55 3kr4 h ASN 531 Cb 1.09 0.00 -0.01 0.00 0.05 0.00 0.00 38.32 39.45 3kr4 h ASN 531 CO 0.93 0.00 0.13 -0.08 -1.65 0.00 0.00 177.43 176.76 3kr4 h GLU 532 N 0.00 0.00 0.00 0.81 4.81 -2.05 -1.32 114.58 116.83 3kr4 h GLU 532 Ca 0.00 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.23 3kr4 h GLU 532 Cb 0.41 0.00 0.00 0.00 0.63 0.00 0.00 28.75 29.79 3kr4 h GLU 532 CO 0.00 0.00 0.00 0.66 -0.73 0.00 0.00 179.01 178.94 3kr4 n TYR 533 N -4.40 0.23 -0.29 0.92 0.53 -1.00 -4.08 117.16 109.07 3kr4 n TYR 533 Ca 0.01 0.07 0.06 0.00 -1.02 0.00 0.00 57.90 57.02 3kr4 n TYR 533 Cb 0.26 -0.61 0.21 0.00 -1.03 0.00 0.00 39.34 38.17 3kr4 n TYR 533 CO 0.00 0.00 0.00 -0.09 -1.02 0.00 0.00 176.86 175.75 3kr4 h ARG 534 N 0.00 0.63 -0.04 -0.72 9.65 -1.41 -1.48 114.38 121.01 3kr4 h ARG 534 Ca 0.00 -0.04 0.01 0.00 -1.10 0.00 0.00 59.98 58.85 3kr4 h ARG 534 Cb 0.54 -0.14 -0.00 0.00 -1.39 0.00 0.00 29.97 28.97 3kr4 h ARG 534 CO 0.00 0.42 0.14 0.00 2.80 0.00 0.00 179.97 183.32 3kr4 h ALA 535 N 1.54 1.32 0.00 2.80 0.00 -1.78 -0.31 119.26 122.82 3kr4 h ALA 535 Ca 0.45 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.36 3kr4 h ALA 535 Cb 0.60 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.39 3kr4 h ALA 535 CO -0.34 -0.16 0.00 0.25 0.00 0.00 0.00 179.25 179.00 3kr4 n THR 536 N -3.26 0.22 0.35 0.00 -2.24 -0.56 -2.24 114.28 106.55 3kr4 n THR 536 Ca -0.02 0.06 0.10 0.00 -2.27 0.00 0.00 64.05 61.92 3kr4 n THR 536 Cb 0.21 -0.63 0.26 0.00 -2.10 0.00 0.00 70.33 68.07 3kr4 n THR 536 CO 0.00 0.00 0.00 0.18 -0.57 0.00 0.00 175.07 174.68 3kr4 n LEU 537 N -1.37 2.95 -4.68 3.22 4.77 -0.13 -3.79 117.00 117.97 3kr4 n LEU 537 Ca 0.10 -1.41 -0.42 0.00 -0.03 0.00 0.00 56.01 54.25 3kr4 n LEU 537 Cb 0.24 -0.32 -0.03 0.00 -2.33 0.00 0.00 43.42 40.98 3kr4 n LEU 537 CO 0.21 0.70 1.05 0.20 -1.33 0.00 0.00 177.39 178.22 3kr4 s ASN 538 N -1.18 6.95 -0.06 -1.43 0.01 -0.95 0.14 114.94 118.42 3kr4 s ASN 538 Ca 0.38 1.91 -0.07 0.00 -0.71 0.00 0.00 52.86 54.36 3kr4 s ASN 538 Cb 0.20 -2.55 -0.04 0.00 0.41 0.00 0.00 41.25 39.26 3kr4 s ASN 538 CO 0.27 -0.67 0.21 -0.55 -1.51 0.00 0.00 177.10 174.85 3kr4 s SER 539 N 1.78 6.47 0.38 -1.22 0.15 -1.26 -4.70 113.70 115.29 3kr4 s SER 539 Ca 0.59 0.54 0.07 0.00 0.70 0.00 0.00 55.95 57.85 3kr4 s SER 539 Cb -0.27 -2.09 0.76 0.00 -1.71 0.00 0.00 66.02 62.71 3kr4 s SER 539 CO 0.22 0.35 1.96 0.50 1.20 0.00 0.00 173.24 177.47 3kr4 h LYS 540 N 4.59 0.44 0.00 5.44 1.63 -1.97 -3.39 116.57 123.31 3kr4 h LYS 540 Ca -0.53 -0.07 -0.20 0.00 -0.85 0.00 0.00 60.65 59.01 3kr4 h LYS 540 Cb 1.22 -0.08 -0.03 0.00 -0.60 0.00 0.00 32.23 32.74 3kr4 h LYS 540 CO 0.61 0.42 -1.66 0.66 -3.45 0.00 0.00 179.45 176.04 3kr4 n TYR 541 N -4.36 0.00 -2.28 1.91 4.01 -1.26 -5.06 117.16 110.12 3kr4 n TYR 541 Ca 0.01 0.00 -0.26 0.00 -0.16 0.00 0.00 57.90 57.50 3kr4 n TYR 541 Cb 0.18 -0.42 0.10 0.00 -0.31 0.00 0.00 39.34 38.88 3kr4 n TYR 541 CO 0.00 0.00 0.00 0.00 -0.46 0.00 0.00 176.86 176.40 3kr4 s ALA 542 N -2.22 3.18 0.29 -0.72 0.00 -1.26 -5.00 121.76 116.04 3kr4 s ALA 542 Ca -0.16 -1.22 0.04 0.00 0.00 0.00 0.00 51.96 50.62 3kr4 s ALA 542 Cb 0.06 -2.44 0.45 0.00 0.00 0.00 0.00 23.12 21.19 3kr4 s ALA 542 CO 0.21 -1.51 1.73 -0.44 0.00 0.00 0.00 175.76 175.75 3kr4 h ASP 543 N -0.72 0.42 -5.00 0.00 3.32 -1.74 -3.37 116.42 109.32 3kr4 h ASP 543 Ca -0.42 -0.14 -0.10 0.00 0.02 0.00 0.00 57.03 56.39 3kr4 h ASP 543 Cb 1.29 -0.11 -0.19 0.00 0.22 0.00 0.00 39.33 40.53 3kr4 h ASP 543 CO 0.50 0.69 -0.13 -0.51 -1.72 0.00 0.00 179.24 178.06 3kr4 s ILE 544 N -4.44 0.04 0.09 0.35 2.07 -0.75 -4.42 121.20 114.14 3kr4 s ILE 544 Ca -0.06 -0.37 -0.15 0.00 -1.41 0.00 0.00 60.65 58.66 3kr4 s ILE 544 Cb 0.14 -0.78 -0.06 0.00 0.13 0.00 0.00 42.46 41.89 3kr4 s ILE 544 CO 0.78 -0.20 0.50 0.20 -1.91 0.00 0.00 174.94 174.31 3kr4 s ASN 545 N -1.45 6.84 0.18 4.50 0.01 0.12 -0.76 114.94 124.38 3kr4 s ASN 545 Ca -0.11 1.04 -0.09 0.00 -0.71 0.00 0.00 52.86 53.00 3kr4 s ASN 545 Cb -0.03 -2.28 0.07 0.00 0.41 0.00 0.00 41.25 39.43 3kr4 s ASN 545 CO 0.04 0.20 1.63 -0.61 -1.51 0.00 0.00 177.10 176.85 3kr4 h GLN 546 N 4.02 1.05 -5.60 -0.60 4.15 -1.57 -3.46 115.11 113.11 3kr4 h GLN 546 Ca -0.50 -0.35 -0.46 0.00 0.77 0.00 0.00 58.65 58.12 3kr4 h GLN 546 Cb 1.20 -0.09 -0.15 0.00 0.21 0.00 0.00 27.48 28.66 3kr4 h GLN 546 CO 0.64 1.05 -0.74 0.96 -1.93 0.00 0.00 178.83 178.82 3kr4 s ILE 547 N -4.97 1.76 0.30 2.39 -4.36 -1.26 -4.95 121.20 110.11 3kr4 s ILE 547 Ca -0.12 -2.19 -0.28 0.00 -0.26 0.00 0.00 60.65 57.80 3kr4 s ILE 547 Cb 0.13 -2.03 -0.09 0.00 1.25 0.00 0.00 42.46 41.72 3kr4 s ILE 547 CO 0.86 -0.57 1.00 -0.55 0.24 0.00 0.00 174.94 175.92 3kr4 s SER 548 N -3.27 7.31 0.09 4.36 0.15 -1.26 -4.73 113.70 116.34 3kr4 s SER 548 Ca 0.22 2.02 -0.14 0.00 0.70 0.00 0.00 55.95 58.75 3kr4 s SER 548 Cb -0.01 -2.60 -0.15 0.00 -1.71 0.00 0.00 66.02 61.54 3kr4 s SER 548 CO 0.07 -0.09 1.30 0.77 1.20 0.00 0.00 173.24 176.49 3kr4 h SER 549 N 3.50 0.87 0.00 5.45 4.64 -1.99 -3.42 113.55 122.61 3kr4 h SER 549 Ca -0.46 -0.62 -0.01 0.00 -0.47 0.00 0.00 61.79 60.23 3kr4 h SER 549 Cb 1.20 -0.26 -0.00 0.00 -0.31 0.00 0.00 62.40 63.04 3kr4 h SER 549 CO 0.66 1.34 -1.20 -1.54 -0.87 0.00 0.00 176.83 175.22 3kr4 n SER 550 N -4.03 4.05 -4.67 4.97 3.41 -1.26 -5.00 113.62 111.09 3kr4 n SER 550 Ca -0.07 0.00 -0.39 0.00 -0.26 0.00 0.00 58.87 58.15 3kr4 n SER 550 Cb 0.69 1.11 -0.07 0.00 -0.26 0.00 0.00 64.21 65.69 3kr4 n SER 550 CO 0.00 0.00 0.00 -0.69 -0.16 0.00 0.00 175.04 174.19 3kr4 s VAL 551 N -2.26 5.11 -1.00 -3.33 1.01 -1.26 -4.95 120.40 113.72 3kr4 s VAL 551 Ca -0.02 0.97 0.27 0.00 0.00 0.00 0.00 61.98 63.20 3kr4 s VAL 551 Cb 0.02 -3.84 0.12 0.00 0.00 0.00 0.00 36.38 32.68 3kr4 s VAL 551 CO 0.17 0.19 1.67 0.29 0.00 0.00 0.00 175.10 177.42 3kr4 n LYS 552 N 4.67 0.00 -1.98 2.72 5.02 -1.26 -4.57 118.16 122.77 3kr4 n LYS 552 Ca -0.05 0.00 -0.42 0.00 -2.02 0.00 0.00 58.31 55.83 3kr4 n LYS 552 Cb 0.50 -1.50 -0.01 0.00 -0.02 0.00 0.00 35.03 34.01 3kr4 n LYS 552 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 3kr4 n ALA 553 N -1.50 4.52 0.17 7.82 0.00 -1.26 -4.79 120.51 125.47 3kr4 n ALA 553 Ca 0.06 -3.78 0.02 0.00 0.00 0.00 0.00 53.44 49.74 3kr4 n ALA 553 Cb 0.34 -3.57 0.28 0.00 0.00 0.00 0.00 19.45 16.50 3kr4 n ALA 553 CO 0.00 0.00 0.00 0.66 0.00 0.00 0.00 177.50 178.16 3kr4 h SER 554 N 6.85 0.00 -0.43 0.00 4.64 -1.98 -1.83 113.55 120.80 3kr4 h SER 554 Ca 0.50 0.00 -0.07 0.00 -0.47 0.00 0.00 61.79 61.75 3kr4 h SER 554 Cb 0.73 0.00 -0.02 0.00 -0.31 0.00 0.00 62.40 62.80 3kr4 h SER 554 CO 1.72 0.47 0.04 0.28 -0.87 0.00 0.00 176.83 178.48 3kr4 h SER 555 N 0.00 0.77 -0.04 4.97 0.02 -1.94 -0.39 113.55 116.94 3kr4 h SER 555 Ca -0.00 -0.17 -0.07 0.00 -0.84 0.00 0.00 61.79 60.70 3kr4 h SER 555 Cb 0.87 -0.20 0.00 0.00 0.14 0.00 0.00 62.40 63.21 3kr4 h SER 555 CO 0.06 0.81 -0.27 0.40 -1.14 0.00 0.00 176.83 176.70 3kr4 h ILE 556 N 0.76 1.47 -0.69 3.27 2.04 -1.73 -2.72 117.51 119.92 3kr4 h ILE 556 Ca 0.15 -1.76 0.08 0.00 1.00 0.00 0.00 64.86 64.33 3kr4 h ILE 556 Cb 0.41 2.48 -0.06 0.00 -0.74 0.00 0.00 36.82 38.90 3kr4 h ILE 556 CO 0.01 0.49 0.36 0.58 0.00 0.00 0.00 178.15 179.59 3kr4 h VAL 557 N -0.31 0.90 -0.56 1.67 2.07 -1.27 -1.24 116.25 117.51 3kr4 h VAL 557 Ca -0.02 -0.22 -0.02 0.00 0.82 0.00 0.00 66.70 67.26 3kr4 h VAL 557 Cb 0.94 0.21 -0.03 0.00 -1.52 0.00 0.00 31.29 30.90 3kr4 h VAL 557 CO 0.05 0.12 0.28 0.00 0.02 0.00 0.00 177.57 178.04 3kr4 h ALA 558 N 1.39 1.44 -0.51 1.67 0.00 -1.05 -0.82 119.26 121.38 3kr4 h ALA 558 Ca 0.33 -0.11 -0.10 0.00 0.00 0.00 0.00 54.91 55.03 3kr4 h ALA 558 Cb 0.29 -0.23 -0.02 0.00 0.00 0.00 0.00 17.79 17.83 3kr4 h ALA 558 CO -0.23 0.45 -0.08 0.77 0.00 0.00 0.00 179.25 180.16 3kr4 h SER 559 N 0.78 0.92 -0.65 0.00 0.02 -1.07 -1.06 113.55 112.50 3kr4 h SER 559 Ca 0.20 -0.28 -0.01 0.00 -0.84 0.00 0.00 61.79 60.85 3kr4 h SER 559 Cb 0.07 -0.25 -0.03 0.00 0.14 0.00 0.00 62.40 62.33 3kr4 h SER 559 CO -0.03 1.03 0.35 -0.07 -1.14 0.00 0.00 176.83 176.97 3kr4 h LEU 560 N 0.84 0.82 0.15 5.07 3.38 -0.53 -1.24 115.31 123.80 3kr4 h LEU 560 Ca 0.14 -0.10 -0.00 0.00 0.09 0.00 0.00 57.88 58.01 3kr4 h LEU 560 Cb 0.61 -0.21 -0.00 0.00 0.09 0.00 0.00 40.66 41.15 3kr4 h LEU 560 CO 0.04 0.69 -0.10 0.15 0.09 0.00 0.00 178.44 179.31 3kr4 h PHE 561 N 0.89 -0.26 -0.69 1.13 3.04 -0.85 -3.09 116.94 117.11 3kr4 h PHE 561 Ca 0.23 -0.00 -0.02 0.00 3.98 0.00 0.00 57.97 62.16 3kr4 h PHE 561 Cb 0.06 0.09 -0.03 0.00 2.56 0.00 0.00 35.95 38.63 3kr4 h PHE 561 CO -0.01 -0.16 0.35 -0.07 -2.02 0.00 0.00 178.31 176.41 3kr4 h LEU 562 N -0.25 0.87 -1.88 0.59 3.38 -1.04 -1.99 115.31 114.99 3kr4 h LEU 562 Ca -0.01 -0.08 0.16 0.00 0.09 0.00 0.00 57.88 58.04 3kr4 h LEU 562 Cb 0.21 -0.22 -0.03 0.00 0.09 0.00 0.00 40.66 40.71 3kr4 h LEU 562 CO 0.01 0.72 0.44 0.50 0.09 0.00 0.00 178.44 180.19 3kr4 h LYS 563 N 0.97 0.11 0.00 1.13 3.64 -1.15 0.30 116.57 121.57 3kr4 h LYS 563 Ca 0.24 -0.01 0.00 0.00 -1.27 0.00 0.00 60.65 59.62 3kr4 h LYS 563 Cb 0.06 -0.03 0.00 0.00 -0.41 0.00 0.00 32.23 31.86 3kr4 h LYS 563 CO -0.04 0.07 0.00 0.39 -2.27 0.00 0.00 179.45 177.61 3kr4 n GLU 564 N -4.40 0.03 -0.15 1.90 -0.58 -0.75 -2.34 120.64 114.35 3kr4 n GLU 564 Ca 0.12 0.32 0.06 0.00 -0.42 0.00 0.00 57.16 57.24 3kr4 n GLU 564 Cb 0.62 -1.56 0.15 0.00 -0.57 0.00 0.00 31.44 30.08 3kr4 n GLU 564 CO 0.00 0.00 0.00 1.19 -0.48 0.00 0.00 177.13 177.84 3kr4 n PHE 565 N -1.61 0.41 -4.09 -0.32 3.01 0.09 -4.83 117.46 110.12 3kr4 n PHE 565 Ca 0.03 -0.38 -0.32 0.00 1.01 0.00 0.00 57.45 57.79 3kr4 n PHE 565 Cb 0.15 -0.02 -0.16 0.00 -0.01 0.00 0.00 39.48 39.44 3kr4 n PHE 565 CO 0.00 0.00 0.00 0.08 1.01 0.00 0.00 176.76 177.85 3kr4 s VAL 566 N -1.02 1.94 -0.20 -4.37 1.01 -0.99 -3.88 120.40 112.90 3kr4 s VAL 566 Ca 0.24 -0.94 -0.19 0.00 0.00 0.00 0.00 61.98 61.08 3kr4 s VAL 566 Cb 0.13 -1.81 -0.20 0.00 0.00 0.00 0.00 36.38 34.50 3kr4 s VAL 566 CO 0.18 0.45 0.23 1.56 0.00 0.00 0.00 175.10 177.52 3kr4 h GLN 567 N 7.95 0.04 -0.14 2.72 4.20 -1.88 -3.45 115.11 124.55 3kr4 h GLN 567 Ca -0.41 -0.07 -0.19 0.00 0.06 0.00 0.00 58.65 58.03 3kr4 h GLN 567 Cb 1.13 0.03 -0.23 0.00 0.30 0.00 0.00 27.48 28.71 3kr4 h GLN 567 CO 0.59 1.04 -0.54 -1.71 -0.67 0.00 0.00 178.83 177.54 3kr4 n ASN 568 N -4.28 -0.54 -4.02 1.46 5.15 -1.26 -5.11 115.26 106.65 3kr4 n ASN 568 Ca -0.32 -2.17 -0.17 0.00 -0.60 0.00 0.00 54.58 51.31 3kr4 n ASN 568 Cb 0.74 0.34 -0.14 0.00 -0.53 0.00 0.00 39.78 40.19 3kr4 n ASN 568 CO 0.00 0.00 0.00 -0.89 1.40 0.00 0.00 177.26 177.77 3kr4 s THR 569 N -1.08 0.65 0.07 -0.44 2.01 -1.26 -5.11 115.64 110.47 3kr4 s THR 569 Ca 0.15 -0.50 -0.33 0.00 0.31 0.00 0.00 61.69 61.32 3kr4 s THR 569 Cb 0.41 -0.58 -0.12 0.00 0.01 0.00 0.00 72.50 72.22 3kr4 s THR 569 CO -0.10 0.08 1.75 0.00 -0.69 0.00 0.00 174.62 175.66 3kr4 n ALA 570 N 2.59 1.39 -2.82 7.40 0.00 -1.25 -4.91 120.51 122.91 3kr4 n ALA 570 Ca -0.15 0.36 -0.14 0.00 0.00 0.00 0.00 53.44 53.51 3kr4 n ALA 570 Cb 0.57 -2.46 -0.14 0.00 0.00 0.00 0.00 19.45 17.42 3kr4 n ALA 570 CO 0.00 0.00 0.00 -0.46 0.00 0.00 0.00 177.50 177.04 3kr4 s TRP 571 N 2.44 0.24 0.04 0.00 -0.00 -1.26 -1.38 118.94 119.02 3kr4 s TRP 571 Ca 0.84 -0.06 0.02 0.00 -0.00 0.00 0.00 56.10 56.91 3kr4 s TRP 571 Cb -0.64 -0.15 -0.02 0.00 -0.00 0.00 0.00 33.47 32.66 3kr4 s TRP 571 CO 0.42 -0.01 -0.07 0.00 -0.00 0.00 0.00 176.95 177.30 3kr4 s ALA 572 N -0.10 0.52 -0.10 5.86 0.00 -0.30 -1.61 121.76 126.04 3kr4 s ALA 572 Ca 0.01 -0.72 0.01 0.00 0.00 0.00 0.00 51.96 51.25 3kr4 s ALA 572 Cb -0.01 0.05 0.02 0.00 0.00 0.00 0.00 23.12 23.17 3kr4 s ALA 572 CO -0.00 -0.03 -0.10 -1.58 0.00 0.00 0.00 175.76 174.05 3kr4 s HIS 573 N -1.32 1.52 -0.30 0.00 2.46 0.81 -1.10 115.29 117.36 3kr4 s HIS 573 Ca -0.10 -0.69 -0.04 0.00 0.47 0.00 0.00 55.06 54.70 3kr4 s HIS 573 Cb -0.10 -1.19 0.03 0.00 -0.13 0.00 0.00 32.58 31.19 3kr4 s HIS 573 CO 0.00 -0.43 0.04 0.42 -2.47 0.00 0.00 174.74 172.30 3kr4 s ILE 574 N 1.26 3.44 -0.49 0.89 1.01 0.19 -1.04 121.20 126.47 3kr4 s ILE 574 Ca -0.03 -1.07 -0.19 0.00 0.00 0.00 0.00 60.65 59.36 3kr4 s ILE 574 Cb -0.14 -2.88 0.05 0.00 0.01 0.00 0.00 42.46 39.51 3kr4 s ILE 574 CO -0.04 -0.03 0.60 -0.62 0.00 0.00 0.00 174.94 174.86 3kr4 s ASP 575 N 1.37 6.23 -0.19 3.58 -1.08 -0.18 -0.96 116.67 125.45 3kr4 s ASP 575 Ca -0.01 -0.87 0.16 0.00 -0.52 0.00 0.00 52.55 51.30 3kr4 s ASP 575 Cb -0.18 -2.28 0.66 0.00 -1.46 0.00 0.00 42.92 39.65 3kr4 s ASP 575 CO 0.00 -0.85 1.57 2.30 0.52 0.00 0.00 175.17 178.72 3kr4 n ILE 576 N 5.60 2.39 -0.22 4.11 -5.35 0.03 -2.83 119.36 123.09 3kr4 n ILE 576 Ca -0.06 -1.58 0.09 0.00 -0.27 0.00 0.00 62.75 60.92 3kr4 n ILE 576 Cb 0.46 -0.19 0.37 0.00 -1.74 0.00 0.00 39.64 38.53 3kr4 n ILE 576 CO 0.00 0.00 0.00 0.00 -1.76 0.00 0.00 176.55 174.79 3kr4 h ALA 577 N 2.94 1.77 0.00 -1.28 0.00 -1.83 -1.71 119.26 119.16 3kr4 h ALA 577 Ca 0.00 -0.01 -0.07 0.00 0.00 0.00 0.00 54.91 54.84 3kr4 h ALA 577 Cb 1.64 -0.16 -0.01 0.00 0.00 0.00 0.00 17.79 19.25 3kr4 h ALA 577 CO 0.33 0.06 -1.15 0.78 0.00 0.00 0.00 179.25 179.27 3kr4 h GLY 578 N 0.72 0.00 0.05 0.00 0.00 -1.82 -3.39 103.07 98.63 3kr4 h GLY 578 Ca 0.37 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.70 3kr4 h GLY 578 CO -0.14 0.00 -1.71 1.55 0.00 0.00 0.00 176.54 176.24 3kr4 n VAL 579 N -2.77 0.02 -0.06 4.60 3.14 -1.03 -4.23 118.33 118.01 3kr4 n VAL 579 Ca -0.04 -0.38 -0.15 0.00 -2.96 0.00 0.00 64.34 60.82 3kr4 n VAL 579 Cb 0.66 0.22 -0.06 0.00 -1.06 0.00 0.00 33.84 33.61 3kr4 n VAL 579 CO 0.00 0.00 0.00 -1.28 -6.46 0.00 0.00 176.83 169.09 3kr4 h SER 580 N 0.00 0.74 -2.93 6.55 0.87 -1.52 -3.44 113.55 113.82 3kr4 h SER 580 Ca 0.00 -0.55 -0.64 0.00 -1.23 0.00 0.00 61.79 59.37 3kr4 h SER 580 Cb 0.88 -0.21 -0.09 0.00 -0.44 0.00 0.00 62.40 62.53 3kr4 h SER 580 CO 0.00 1.15 -0.49 0.86 -0.53 0.00 0.00 176.83 177.83 3kr4 s TRP 581 N -4.05 3.51 -0.85 2.24 -0.11 -1.26 -0.61 118.94 117.80 3kr4 s TRP 581 Ca -0.12 0.44 -0.19 0.00 1.22 0.00 0.00 56.10 57.44 3kr4 s TRP 581 Cb 0.08 -2.04 0.12 0.00 -1.50 0.00 0.00 33.47 30.13 3kr4 s TRP 581 CO 0.84 0.53 1.05 1.21 -4.62 0.00 0.00 176.95 175.96 3kr4 s ASN 582 N -0.39 6.52 0.23 5.86 3.84 0.82 -4.87 114.94 126.94 3kr4 s ASN 582 Ca 0.12 -1.85 -0.07 0.00 0.21 0.00 0.00 52.86 51.27 3kr4 s ASN 582 Cb -0.12 -2.39 0.33 0.00 -0.55 0.00 0.00 41.25 38.53 3kr4 s ASN 582 CO 0.01 -1.11 1.79 -0.26 -2.79 0.00 0.00 177.10 174.74 3kr4 h PHE 583 N 8.94 0.70 -0.37 0.43 -1.00 -1.96 0.37 116.94 124.04 3kr4 h PHE 583 Ca 0.05 0.03 -0.13 0.00 2.81 0.00 0.00 57.97 60.73 3kr4 h PHE 583 Cb 1.04 -0.20 -0.01 0.00 3.61 0.00 0.00 35.95 40.39 3kr4 h PHE 583 CO 1.10 0.28 -0.25 0.87 -1.61 0.00 0.00 178.31 178.69 3kr4 h LYS 584 N 0.66 0.83 -0.00 1.51 1.79 -1.95 -2.99 116.57 116.42 3kr4 h LYS 584 Ca 0.35 -0.40 0.00 0.00 -2.18 0.00 0.00 60.65 58.42 3kr4 h LYS 584 Cb 0.33 -0.01 0.00 0.00 -1.58 0.00 0.00 32.23 30.97 3kr4 h LYS 584 CO -0.25 1.03 -0.22 0.00 -1.08 0.00 0.00 179.45 178.94 3kr4 n ALA 585 N -2.50 2.95 -3.56 3.86 0.00 -1.02 -4.95 120.51 115.29 3kr4 n ALA 585 Ca -0.02 -0.28 -0.22 0.00 0.00 0.00 0.00 53.44 52.92 3kr4 n ALA 585 Cb 0.46 -1.27 0.08 0.00 0.00 0.00 0.00 19.45 18.72 3kr4 n ALA 585 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.50 178.04 3kr4 n ARG 586 N -1.18 -7.66 -3.72 0.00 1.74 0.13 -5.01 116.66 100.96 3kr4 n ARG 586 Ca 0.10 0.83 -0.10 0.00 -0.77 0.00 0.00 57.85 57.92 3kr4 n ARG 586 Cb 0.32 -5.88 -0.06 0.00 -1.02 0.00 0.00 32.46 25.82 3kr4 n ARG 586 CO 0.00 0.00 0.00 -1.59 -1.52 0.00 0.00 177.63 174.52 3kr4 s LYS 587 N -6.08 0.98 0.79 5.56 -2.85 -1.09 -5.01 119.74 112.03 3kr4 s LYS 587 Ca 0.45 -0.80 -0.11 0.00 -1.00 0.00 0.00 55.97 54.50 3kr4 s LYS 587 Cb -0.20 0.42 0.07 0.00 -2.06 0.00 0.00 37.83 36.07 3kr4 s LYS 587 CO 0.73 -0.36 1.12 -2.14 0.10 0.00 0.00 175.35 174.80 3kr4 s PRO 588 N -3.81 1.94 0.17 1.78 0.02 -1.26 -0.13 135.00 133.71 3kr4 s PRO 588 Ca 0.04 1.38 0.23 0.00 0.02 0.00 0.00 61.00 62.66 3kr4 s PRO 588 Cb 0.03 -1.85 0.02 0.00 0.02 0.00 0.00 34.50 32.72 3kr4 s PRO 588 CO -0.12 -1.91 1.04 1.63 -0.33 0.00 0.00 177.00 177.31 3kr4 n LYS 589 N -3.49 0.55 -2.16 5.54 5.02 0.21 -4.65 118.16 119.19 3kr4 n LYS 589 Ca 0.11 0.09 -0.16 0.00 -2.02 0.00 0.00 58.31 56.33 3kr4 n LYS 589 Cb 0.52 -1.78 -0.02 0.00 -0.02 0.00 0.00 35.03 33.74 3kr4 n LYS 589 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 3kr4 n GLY 590 N 1.22 0.03 3.72 0.72 0.00 -1.26 -4.92 105.19 104.70 3kr4 n GLY 590 Ca 0.00 -0.24 -0.42 0.00 0.00 0.00 0.00 46.02 45.37 3kr4 n GLY 590 CO 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 173.32 173.20 3kr4 s PHE 591 N -2.75 2.92 0.00 1.61 5.36 -1.26 -3.11 117.98 120.74 3kr4 s PHE 591 Ca 0.00 0.47 0.00 0.00 -0.96 0.00 0.00 56.93 56.44 3kr4 s PHE 591 Cb 0.00 -4.09 0.00 0.00 -0.34 0.00 0.00 43.02 38.59 3kr4 s PHE 591 CO 0.00 -4.03 0.00 0.41 -1.46 0.00 0.00 175.22 170.14 3kr4 n GLY 592 N 3.66 2.51 0.18 13.12 0.00 -1.26 -4.72 105.19 118.68 3kr4 n GLY 592 Ca 0.14 0.00 -0.14 0.00 0.00 0.00 0.00 46.02 46.02 3kr4 n GLY 592 CO 0.00 0.00 0.00 -2.08 0.00 0.00 0.00 173.32 171.24 3kr4 h VAL 593 N 0.00 0.72 -0.12 1.61 2.07 -1.74 -1.14 116.25 117.65 3kr4 h VAL 593 Ca 0.00 -0.06 -0.14 0.00 0.82 0.00 0.00 66.70 67.32 3kr4 h VAL 593 Cb 0.00 0.76 -0.01 0.00 -1.52 0.00 0.00 31.29 30.52 3kr4 h VAL 593 CO 0.00 0.01 -0.53 0.03 0.02 0.00 0.00 177.57 177.11 3kr4 h ARG 594 N -0.42 0.33 -0.14 1.57 3.08 -1.91 -1.24 114.38 115.66 3kr4 h ARG 594 Ca -0.04 -0.20 0.01 0.00 0.07 0.00 0.00 59.98 59.82 3kr4 h ARG 594 Cb 0.32 0.02 -0.01 0.00 0.08 0.00 0.00 29.97 30.38 3kr4 h ARG 594 CO 0.07 0.78 0.06 1.25 -1.07 0.00 0.00 179.97 181.06 3kr4 h LEU 595 N 0.26 0.08 -0.26 3.04 5.85 -1.82 -1.33 115.31 121.13 3kr4 h LEU 595 Ca 0.01 0.01 -0.20 0.00 0.84 0.00 0.00 57.88 58.53 3kr4 h LEU 595 Cb 1.02 -0.00 0.00 0.00 0.37 0.00 0.00 40.66 42.05 3kr4 h LEU 595 CO 0.09 0.07 -0.67 -0.07 -0.34 0.00 0.00 178.44 177.52 3kr4 h LEU 596 N 0.14 0.90 -0.42 2.25 3.38 -1.12 -1.44 115.31 118.98 3kr4 h LEU 596 Ca 0.06 -0.54 -0.01 0.00 0.09 0.00 0.00 57.88 57.48 3kr4 h LEU 596 Cb 0.02 -0.26 -0.02 0.00 0.09 0.00 0.00 40.66 40.49 3kr4 h LEU 596 CO -0.05 1.33 0.22 0.74 0.09 0.00 0.00 178.44 180.77 3kr4 h THR 597 N 0.56 1.17 -0.55 0.22 2.02 -1.15 -0.44 112.91 114.73 3kr4 h THR 597 Ca -0.02 -0.45 0.00 0.00 0.77 0.00 0.00 66.41 66.71 3kr4 h THR 597 Cb 1.28 0.69 -0.03 0.00 -1.74 0.00 0.00 68.15 68.35 3kr4 h THR 597 CO 0.14 0.18 0.36 -0.33 0.37 0.00 0.00 175.52 176.24 3kr4 h GLU 598 N 0.55 0.73 -0.37 6.66 4.39 -1.21 0.37 114.58 125.70 3kr4 h GLU 598 Ca 0.15 -0.05 0.08 0.00 0.34 0.00 0.00 59.36 59.88 3kr4 h GLU 598 Cb 0.09 -0.16 -0.09 0.00 -0.10 0.00 0.00 28.75 28.49 3kr4 h GLU 598 CO -0.02 0.49 -0.25 0.35 -1.16 0.00 0.00 179.01 178.43 3kr4 h PHE 599 N 0.75 -0.65 -0.25 4.33 3.57 -0.96 0.37 116.94 124.10 3kr4 h PHE 599 Ca 0.20 0.05 -0.02 0.00 3.53 0.00 0.00 57.97 61.73 3kr4 h PHE 599 Cb -0.08 0.34 -0.01 0.00 2.79 0.00 0.00 35.95 38.99 3kr4 h PHE 599 CO -0.03 -0.32 0.07 0.28 -2.23 0.00 0.00 178.31 176.08 3kr4 h VAL 600 N -0.19 1.20 -0.70 1.41 2.07 -0.57 -2.16 116.25 117.31 3kr4 h VAL 600 Ca 0.18 -0.65 -0.03 0.00 0.82 0.00 0.00 66.70 67.02 3kr4 h VAL 600 Cb 0.47 1.15 -0.03 0.00 -1.52 0.00 0.00 31.29 31.36 3kr4 h VAL 600 CO -0.48 0.21 0.31 -0.07 0.02 0.00 0.00 177.57 177.55 3kr4 h LEU 601 N 0.24 0.94 -0.56 2.57 4.07 0.11 -3.15 115.31 119.53 3kr4 h LEU 601 Ca 0.08 -0.15 -0.08 0.00 0.08 0.00 0.00 57.88 57.81 3kr4 h LEU 601 Cb 0.25 -0.24 -0.02 0.00 1.08 0.00 0.00 40.66 41.73 3kr4 h LEU 601 CO -0.00 0.83 0.03 0.78 -1.08 0.00 0.00 178.44 179.00 3kr4 h ASN 602 N 0.98 0.94 0.00 -0.43 -0.26 -0.21 -3.51 115.58 113.09 3kr4 h ASN 602 Ca 0.24 -0.29 0.00 0.00 -0.56 0.00 0.00 56.30 55.68 3kr4 h ASN 602 Cb 0.16 -0.25 0.00 0.00 -1.06 0.00 0.00 38.32 37.17 3kr4 h ASN 602 CO -0.02 1.00 0.00 0.47 -1.06 0.00 0.00 177.43 177.82