#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 4.35 -0.27 1.43 2.12 -1.26 -4.92 118.70 120.15 3kr4 s GLU 87 Ca 0.00 1.75 -0.29 0.00 0.36 0.00 0.00 54.97 56.79 3kr4 s GLU 87 Cb 0.00 -3.53 0.01 0.00 0.26 0.00 0.00 34.13 30.87 3kr4 s GLU 87 CO 0.00 -0.45 1.11 0.08 -0.54 0.00 0.00 175.26 175.46 3kr4 s VAL 88 N 2.09 4.50 0.61 3.70 1.01 -1.26 -5.02 120.40 126.03 3kr4 s VAL 88 Ca 0.58 1.77 -0.18 0.00 0.00 0.00 0.00 61.98 64.15 3kr4 s VAL 88 Cb -0.27 -4.30 -0.03 0.00 0.00 0.00 0.00 36.38 31.79 3kr4 s VAL 88 CO 0.24 -0.33 1.15 -2.16 0.00 0.00 0.00 175.10 174.00 3kr4 s PRO 89 N 3.53 2.97 0.09 2.72 0.04 -1.26 -4.96 135.00 138.13 3kr4 s PRO 89 Ca 0.47 1.63 0.06 0.00 0.04 0.00 0.00 61.00 63.20 3kr4 s PRO 89 Cb -0.15 -1.95 -0.03 0.00 0.04 0.00 0.00 34.50 32.41 3kr4 s PRO 89 CO 0.13 -1.16 -0.16 -0.65 0.04 0.00 0.00 177.00 175.20 3kr4 s GLN 90 N -3.58 0.95 -0.17 4.56 -0.21 -1.26 -5.03 119.66 114.92 3kr4 s GLN 90 Ca 0.73 -1.09 -0.13 0.00 0.02 0.00 0.00 55.36 54.88 3kr4 s GLN 90 Cb -0.25 -0.98 -0.22 0.00 1.00 0.00 0.00 33.01 32.55 3kr4 s GLN 90 CO 0.34 0.21 0.24 0.28 -2.12 0.00 0.00 175.29 174.24 3kr4 n VAL 91 N 1.00 1.65 -4.34 1.09 0.31 -1.26 -4.96 118.33 111.81 3kr4 n VAL 91 Ca -0.19 -0.37 -0.18 0.00 -0.01 0.00 0.00 64.34 63.59 3kr4 n VAL 91 Cb 0.55 -1.86 -0.10 0.00 -0.91 0.00 0.00 33.84 31.52 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 -2.47 1.74 0.65 2.52 -7.23 -1.26 -5.04 120.40 109.30 3kr4 s VAL 92 Ca -0.27 -2.21 0.40 0.00 -1.81 0.00 0.00 61.98 58.09 3kr4 s VAL 92 Cb 0.07 -2.04 0.41 0.00 0.56 0.00 0.00 36.38 35.38 3kr4 s VAL 92 CO 0.67 -0.60 2.31 0.77 -0.31 0.00 0.00 175.10 177.95 3kr4 h SER 93 N 2.56 0.00 0.86 4.85 4.64 -2.04 -1.62 113.55 122.81 3kr4 h SER 93 Ca -0.38 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 60.94 3kr4 h SER 93 Cb 1.22 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.31 3kr4 h SER 93 CO 0.62 0.00 -0.08 0.18 -0.87 0.00 0.00 176.83 176.68 3kr4 n LEU 94 N -3.29 0.10 -4.74 5.97 4.77 -1.26 -4.83 117.00 113.71 3kr4 n LEU 94 Ca -0.03 0.38 -0.41 0.00 -0.03 0.00 0.00 56.01 55.92 3kr4 n LEU 94 Cb 0.10 -0.43 -0.03 0.00 -2.33 0.00 0.00 43.42 40.74 3kr4 n LEU 94 CO 0.22 0.02 1.07 -1.81 -1.33 0.00 0.00 177.39 175.56 3kr4 s ASP 95 N -2.95 6.73 0.55 -1.43 1.01 -0.61 -4.98 116.67 115.00 3kr4 s ASP 95 Ca 0.15 2.57 -0.18 0.00 0.71 0.00 0.00 52.55 55.80 3kr4 s ASP 95 Cb 0.19 -2.62 -0.05 0.00 1.01 0.00 0.00 42.92 41.45 3kr4 s ASP 95 CO 0.55 -0.65 1.08 -2.16 0.21 0.00 0.00 175.17 174.20 3kr4 s PRO 96 N -0.22 3.41 0.00 8.23 0.05 -1.26 -4.97 135.00 140.24 3kr4 s PRO 96 Ca 0.59 1.40 0.03 0.00 0.05 0.00 0.00 61.00 63.07 3kr4 s PRO 96 Cb -0.40 -2.03 0.09 0.00 0.05 0.00 0.00 34.50 32.21 3kr4 s PRO 96 CO 0.41 -0.76 1.05 0.25 0.05 0.00 0.00 177.00 178.00 3kr4 n THR 97 N -1.52 0.95 -3.71 1.26 -2.24 -1.26 -4.86 114.28 102.90 3kr4 n THR 97 Ca 0.10 -0.98 -0.10 0.00 -2.27 0.00 0.00 64.05 60.80 3kr4 n THR 97 Cb 0.52 0.53 -0.05 0.00 -2.10 0.00 0.00 70.33 69.23 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 -0.96 -0.21 -0.16 3.42 1.04 -1.26 -4.69 113.70 110.87 3kr4 s SER 98 Ca 0.07 -0.45 -0.24 0.00 0.48 0.00 0.00 55.95 55.81 3kr4 s SER 98 Cb 0.04 0.51 -0.02 0.00 0.10 0.00 0.00 66.02 66.65 3kr4 s SER 98 CO 0.05 -0.93 0.78 -0.63 0.98 0.00 0.00 173.24 173.48 3kr4 s ILE 99 N -3.85 4.93 0.21 -1.02 1.01 -1.25 -4.85 121.20 116.37 3kr4 s ILE 99 Ca 0.07 1.52 -0.30 0.00 0.00 0.00 0.00 60.65 61.94 3kr4 s ILE 99 Cb 0.01 -4.09 -0.09 0.00 0.01 0.00 0.00 42.46 38.31 3kr4 s ILE 99 CO -0.07 0.07 1.29 -2.16 0.00 0.00 0.00 174.94 174.06 3kr4 s PRO 100 N 1.97 4.41 -0.04 2.79 0.04 -1.26 -4.99 135.00 137.92 3kr4 s PRO 100 Ca 0.36 2.03 0.00 0.00 0.04 0.00 0.00 61.00 63.43 3kr4 s PRO 100 Cb -0.17 -3.19 0.03 0.00 0.04 0.00 0.00 34.50 31.21 3kr4 s PRO 100 CO 0.13 -0.21 -0.01 0.42 0.04 0.00 0.00 177.00 177.37 3kr4 s ILE 101 N -0.01 0.26 -0.26 0.56 1.01 -1.26 -4.96 121.20 116.54 3kr4 s ILE 101 Ca 0.55 0.05 -0.09 0.00 0.00 0.00 0.00 60.65 61.16 3kr4 s ILE 101 Cb -0.36 -0.35 -0.04 0.00 0.01 0.00 0.00 42.46 41.72 3kr4 s ILE 101 CO 0.39 0.17 0.14 -0.70 0.00 0.00 0.00 174.94 174.93 3kr4 s GLU 102 N 1.07 3.85 -0.25 2.79 2.12 -1.26 -4.97 118.70 122.05 3kr4 s GLU 102 Ca -0.09 -0.37 -0.16 0.00 0.36 0.00 0.00 54.97 54.71 3kr4 s GLU 102 Cb -0.14 -3.51 -0.12 0.00 0.26 0.00 0.00 34.13 30.62 3kr4 s GLU 102 CO -0.01 -0.14 -0.24 0.66 -0.54 0.00 0.00 175.26 174.99 3kr4 n TYR 103 N 4.88 0.24 -2.75 5.30 4.02 -1.26 -4.74 117.16 122.85 3kr4 n TYR 103 Ca -0.15 0.11 -0.42 0.00 -0.01 0.00 0.00 57.90 57.42 3kr4 n TYR 103 Cb 0.52 -0.95 -0.03 0.00 -0.02 0.00 0.00 39.34 38.86 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 -7.10 6.57 0.47 7.72 -0.87 -1.26 -5.00 114.94 115.47 3kr4 s ASN 104 Ca -0.35 -1.78 -0.02 0.00 -1.57 0.00 0.00 52.86 49.14 3kr4 s ASN 104 Cb 0.11 -2.48 -0.01 0.00 -0.02 0.00 0.00 41.25 38.85 3kr4 s ASN 104 CO 0.49 -1.27 0.72 0.42 -2.57 0.00 0.00 177.10 174.89 3kr4 s THR 105 N 3.77 4.37 0.57 1.60 -4.23 -1.26 -4.97 115.64 115.49 3kr4 s THR 105 Ca 0.39 -0.21 0.27 0.00 -1.18 0.00 0.00 61.69 60.96 3kr4 s THR 105 Cb -0.02 -3.64 0.36 0.00 1.34 0.00 0.00 72.50 70.53 3kr4 s THR 105 CO -0.10 -0.54 2.07 -0.65 -0.54 0.00 0.00 174.62 174.86 3kr4 h PRO 106 N 0.30 0.00 -0.48 3.99 0.11 -2.00 -0.71 132.00 133.21 3kr4 h PRO 106 Ca -0.47 0.00 -0.05 0.00 0.11 0.00 0.00 66.00 65.60 3kr4 h PRO 106 Cb 1.23 0.00 -0.02 0.00 0.11 0.00 0.00 31.00 32.32 3kr4 h PRO 106 CO 0.60 0.00 0.11 0.82 -0.21 0.00 0.00 178.00 179.32 3kr4 h ILE 107 N 0.00 1.21 0.00 4.15 1.08 -1.94 -2.11 117.51 119.90 3kr4 h ILE 107 Ca 0.12 -0.76 -0.01 0.00 -0.39 0.00 0.00 64.86 63.83 3kr4 h ILE 107 Cb 0.61 0.73 -0.00 0.00 -3.07 0.00 0.00 36.82 35.09 3kr4 h ILE 107 CO -0.00 0.28 -0.05 0.45 -0.69 0.00 0.00 178.15 178.13 3kr4 h HIS 108 N 0.70 0.00 -0.01 1.37 3.86 -1.50 -2.25 115.15 117.33 3kr4 h HIS 108 Ca 0.16 0.00 0.00 0.00 -1.16 0.00 0.00 60.37 59.37 3kr4 h HIS 108 Cb 0.27 0.00 0.00 0.00 1.06 0.00 0.00 27.41 28.74 3kr4 h HIS 108 CO 0.01 0.05 -0.08 -0.25 0.86 0.00 0.00 177.93 178.52 3kr4 n ASP 109 N -3.42 0.80 -4.65 2.45 8.00 -0.79 -4.86 116.55 114.08 3kr4 n ASP 109 Ca -0.02 -0.98 -0.43 0.00 0.71 0.00 0.00 54.79 54.08 3kr4 n ASP 109 Cb 0.19 -0.00 -0.02 0.00 -0.02 0.00 0.00 41.12 41.26 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 -2.26 4.46 -0.24 0.53 1.01 -0.85 -4.81 121.20 119.04 3kr4 s ILE 110 Ca 0.34 1.73 -0.29 0.00 0.00 0.00 0.00 60.65 62.43 3kr4 s ILE 110 Cb 0.20 -4.23 0.00 0.00 0.01 0.00 0.00 42.46 38.45 3kr4 s ILE 110 CO 0.42 -0.28 1.15 -0.54 0.00 0.00 0.00 174.94 175.69 3kr4 s LYS 111 N 3.52 4.16 -0.19 2.79 3.01 -0.03 -4.86 119.74 128.14 3kr4 s LYS 111 Ca 0.49 1.37 -0.05 0.00 -1.01 0.00 0.00 55.97 56.77 3kr4 s LYS 111 Cb -0.16 -3.73 -0.03 0.00 -1.01 0.00 0.00 37.83 32.90 3kr4 s LYS 111 CO 0.13 -0.78 0.01 0.08 0.51 0.00 0.00 175.35 175.30 3kr4 s VAL 112 N 3.54 4.07 -0.04 3.17 1.01 -1.26 -0.49 120.40 130.40 3kr4 s VAL 112 Ca 0.49 -0.28 0.06 0.00 0.00 0.00 0.00 61.98 62.25 3kr4 s VAL 112 Cb -0.16 -2.83 -0.01 0.00 0.00 0.00 0.00 36.38 33.37 3kr4 s VAL 112 CO 0.13 0.44 -0.22 -1.10 0.00 0.00 0.00 175.10 174.35 3kr4 s GLN 113 N 0.82 2.08 -0.09 2.72 -1.52 -0.08 -4.98 119.66 118.60 3kr4 s GLN 113 Ca 0.01 -0.79 0.02 0.00 -1.95 0.00 0.00 55.36 52.65 3kr4 s GLN 113 Cb -0.14 -1.85 -0.02 0.00 -0.22 0.00 0.00 33.01 30.78 3kr4 s GLN 113 CO 0.02 0.38 -0.14 0.08 -0.25 0.00 0.00 175.29 175.38 3kr4 s VAL 114 N -0.23 3.01 0.10 1.09 1.01 -1.26 -0.59 120.40 123.53 3kr4 s VAL 114 Ca 0.01 -0.71 0.07 0.00 0.00 0.00 0.00 61.98 61.35 3kr4 s VAL 114 Cb -0.11 -2.22 -0.03 0.00 0.00 0.00 0.00 36.38 34.01 3kr4 s VAL 114 CO 0.02 0.55 -0.17 -0.31 0.00 0.00 0.00 175.10 175.19 3kr4 s TYR 115 N -0.12 1.51 0.15 5.22 1.51 0.84 -4.96 117.35 121.50 3kr4 s TYR 115 Ca -0.01 -0.47 -0.30 0.00 -1.01 0.00 0.00 57.07 55.28 3kr4 s TYR 115 Cb -0.14 -0.82 -0.07 0.00 -0.11 0.00 0.00 41.96 40.83 3kr4 s TYR 115 CO 0.04 0.15 1.10 0.34 -1.11 0.00 0.00 175.55 176.07 3kr4 s ASP 116 N -2.05 7.25 0.50 2.29 -1.08 -1.26 -2.20 116.67 120.12 3kr4 s ASP 116 Ca 0.05 2.04 0.26 0.00 -0.52 0.00 0.00 52.55 54.39 3kr4 s ASP 116 Cb -0.08 -2.60 1.29 0.00 -1.46 0.00 0.00 42.92 40.07 3kr4 s ASP 116 CO 0.04 -0.25 1.99 -0.29 0.52 0.00 0.00 175.17 177.18 3kr4 h ILE 117 N 3.91 0.55 0.00 4.11 2.10 -1.68 -2.83 117.51 123.67 3kr4 h ILE 117 Ca -0.44 -0.72 0.00 0.00 1.08 0.00 0.00 64.86 64.78 3kr4 h ILE 117 Cb 1.21 1.48 0.00 0.00 -1.09 0.00 0.00 36.82 38.42 3kr4 h ILE 117 CO 0.74 0.15 0.00 2.29 -1.08 0.00 0.00 178.15 180.25 3kr4 n LYS 118 N -3.55 0.01 0.00 2.19 0.00 -1.26 -1.36 118.16 114.19 3kr4 n LYS 118 Ca -0.01 0.23 0.13 0.00 -0.00 0.00 0.00 58.31 58.66 3kr4 n LYS 118 Cb 0.30 -1.50 0.50 0.00 -0.00 0.00 0.00 35.03 34.33 3kr4 n LYS 118 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.40 177.81 3kr4 n GLY 119 N 0.13 -1.19 0.00 2.58 0.00 -1.07 -5.03 105.19 100.61 3kr4 n GLY 119 Ca 0.04 -0.24 0.00 0.00 0.00 0.00 0.00 46.02 45.82 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 1.41 -1.71 3.71 -0.02 0.00 -0.47 -4.93 105.19 103.19 3kr4 n GLY 120 Ca 0.10 -1.52 -0.36 0.00 0.00 0.00 0.00 46.02 44.23 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 0.60 6.86 -0.40 0.00 0.01 -1.26 -0.37 114.94 120.37 3kr4 s ASN 122 Ca 0.09 1.02 0.04 0.00 -0.71 0.00 0.00 52.86 53.30 3kr4 s ASN 122 Cb -0.12 -2.34 0.11 0.00 0.41 0.00 0.00 41.25 39.32 3kr4 s ASN 122 CO 0.01 0.04 0.12 -0.69 -1.51 0.00 0.00 177.10 175.07 3kr4 s VAL 123 N 0.23 2.33 -0.02 1.60 1.01 -1.26 -4.94 120.40 119.34 3kr4 s VAL 123 Ca 0.30 -2.65 0.03 0.00 0.00 0.00 0.00 61.98 59.66 3kr4 s VAL 123 Cb -0.17 -2.69 -0.05 0.00 0.00 0.00 0.00 36.38 33.48 3kr4 s VAL 123 CO 0.14 -0.67 0.03 -0.62 0.00 0.00 0.00 175.10 173.98 3kr4 n GLU 124 N 3.87 2.50 -3.68 2.72 1.02 -1.26 -4.91 120.64 120.90 3kr4 n GLU 124 Ca 0.04 -0.01 -0.02 0.00 -0.02 0.00 0.00 57.16 57.15 3kr4 n GLU 124 Cb 0.39 -1.09 -0.01 0.00 -0.02 0.00 0.00 31.44 30.71 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 -2.13 0.85 4.84 3.49 -1.05 -1.26 -4.90 118.70 118.54 3kr4 s GLU 125 Ca -0.02 -0.45 0.00 0.00 -0.15 0.00 0.00 54.97 54.35 3kr4 s GLU 125 Cb 0.01 0.30 0.00 0.00 -0.44 0.00 0.00 34.13 34.01 3kr4 s GLU 125 CO 0.14 -0.39 0.00 0.41 0.95 0.00 0.00 175.26 176.37 3kr4 n GLY 126 N -0.44 1.84 3.43 -3.83 0.00 -1.26 -4.68 105.19 100.25 3kr4 n GLY 126 Ca -0.07 -0.52 -0.33 0.00 0.00 0.00 0.00 46.02 45.11 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 2.64 -0.23 0.99 2.96 -0.54 -2.64 118.68 121.87 3kr4 s LEU 127 Ca 0.00 -0.27 0.02 0.00 -0.22 0.00 0.00 54.13 53.66 3kr4 s LEU 127 Cb 0.00 -1.54 0.05 0.00 0.50 0.00 0.00 46.19 45.19 3kr4 s LEU 127 CO 0.00 0.29 -0.13 -0.89 -1.32 0.00 0.00 176.35 174.30 3kr4 s THR 128 N -0.42 2.04 -0.18 3.68 2.01 -0.31 -0.25 115.64 122.22 3kr4 s THR 128 Ca 0.05 -1.36 -0.04 0.00 0.31 0.00 0.00 61.69 60.65 3kr4 s THR 128 Cb -0.12 -2.07 -0.02 0.00 0.01 0.00 0.00 72.50 70.29 3kr4 s THR 128 CO 0.02 0.14 -0.03 -0.63 -0.69 0.00 0.00 174.62 173.43 3kr4 s ILE 129 N 1.20 3.82 -0.08 1.82 -1.09 0.72 -0.42 121.20 127.16 3kr4 s ILE 129 Ca -0.04 -0.37 -0.18 0.00 -2.23 0.00 0.00 60.65 57.82 3kr4 s ILE 129 Cb -0.18 -2.69 -0.05 0.00 -1.58 0.00 0.00 42.46 37.96 3kr4 s ILE 129 CO -0.08 0.46 0.49 -0.36 -1.23 0.00 0.00 174.94 174.23 3kr4 s PHE 130 N 0.70 3.58 -0.39 3.97 0.40 0.00 -0.94 117.98 125.29 3kr4 s PHE 130 Ca -0.02 0.96 -0.18 0.00 -0.60 0.00 0.00 56.93 57.10 3kr4 s PHE 130 Cb -0.14 -2.53 0.01 0.00 0.51 0.00 0.00 43.02 40.87 3kr4 s PHE 130 CO 0.02 0.27 0.48 -0.51 0.70 0.00 0.00 175.22 176.18 3kr4 s LEU 131 N 0.23 4.61 -0.02 -0.37 1.43 0.26 -1.02 118.68 123.80 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 -2.48 -0.01 0.00 0.03 0.00 0.00 46.19 43.57 3kr4 s LEU 131 CO 0.12 -0.55 -0.14 0.68 0.23 0.00 0.00 176.35 176.69 3kr4 s VAL 132 N 2.29 1.15 0.10 -1.59 -7.23 -0.99 -1.23 120.40 112.90 3kr4 s VAL 132 Ca 0.15 -0.61 0.00 0.00 -1.81 0.00 0.00 61.98 59.72 3kr4 s VAL 132 Cb -0.16 -0.96 -0.00 0.00 0.56 0.00 0.00 36.38 35.82 3kr4 s VAL 132 CO 0.14 0.33 0.01 -0.46 -0.31 0.00 0.00 175.10 174.81 3kr4 n ASN 133 N 2.81 1.80 -3.29 4.85 0.23 -1.26 -0.54 115.26 119.86 3kr4 n ASN 133 Ca -0.15 -1.47 -0.08 0.00 -0.53 0.00 0.00 54.58 52.35 3kr4 n ASN 133 Cb 0.55 0.13 -0.05 0.00 -2.08 0.00 0.00 39.78 38.33 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 -1.57 -0.03 0.33 0.53 3.84 -0.81 -4.79 114.94 112.43 3kr4 s ASN 134 Ca 0.02 -1.03 -0.29 0.00 0.21 0.00 0.00 52.86 51.77 3kr4 s ASN 134 Cb 0.00 1.21 -0.11 0.00 -0.55 0.00 0.00 41.25 41.80 3kr4 s ASN 134 CO 0.01 -0.25 1.46 -2.84 -2.79 0.00 0.00 177.10 172.69 3kr4 s PRO 135 N 1.82 4.20 0.00 0.43 0.02 -1.26 -2.58 135.00 137.62 3kr4 s PRO 135 Ca 0.15 2.44 0.00 0.00 0.02 0.00 0.00 61.00 63.61 3kr4 s PRO 135 Cb -0.11 -3.03 0.00 0.00 0.02 0.00 0.00 34.50 31.39 3kr4 s PRO 135 CO -0.10 -0.45 0.00 0.41 -0.33 0.00 0.00 177.00 176.53 3kr4 n GLY 136 N 1.18 2.10 3.48 0.52 0.00 -1.02 -4.96 105.19 106.50 3kr4 n GLY 136 Ca 0.03 -0.35 -0.43 0.00 0.00 0.00 0.00 46.02 45.27 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 3.24 0.07 1.61 -2.85 -1.07 -5.00 119.74 115.75 3kr4 s LYS 137 Ca 0.00 -0.91 -0.34 0.00 -1.00 0.00 0.00 55.97 53.72 3kr4 s LYS 137 Cb 0.00 -4.42 -0.13 0.00 -2.06 0.00 0.00 37.83 31.21 3kr4 s LYS 137 CO 0.00 -1.90 1.65 0.39 0.10 0.00 0.00 175.35 175.59 3kr4 n GLU 138 N 7.90 2.06 -4.21 1.78 4.71 -1.26 -0.19 120.64 131.43 3kr4 n GLU 138 Ca 0.05 0.75 -0.34 0.00 -0.01 0.00 0.00 57.16 57.60 3kr4 n GLU 138 Cb 0.47 -2.53 -0.04 0.00 -1.01 0.00 0.00 31.44 28.34 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 4.35 -2.24 -4.63 1.62 3.02 -1.26 -4.96 115.26 111.16 3kr4 n ASN 139 Ca 0.19 -1.05 -0.28 0.00 -0.03 0.00 0.00 54.58 53.40 3kr4 n ASN 139 Cb 0.28 -2.61 0.20 0.00 -0.61 0.00 0.00 39.78 37.03 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 -3.59 1.55 0.65 7.41 0.00 0.73 -4.58 107.32 109.50 3kr4 s GLY 140 Ca 0.55 -0.35 -0.14 0.00 0.00 0.00 0.00 44.72 44.78 3kr4 s GLY 140 CO 0.94 0.30 1.08 2.56 0.00 0.00 0.00 173.10 177.97 3kr4 s PRO 141 N -4.86 2.98 0.07 2.90 0.04 -1.26 -1.32 135.00 133.54 3kr4 s PRO 141 Ca 0.66 1.20 -0.30 0.00 0.04 0.00 0.00 61.00 62.60 3kr4 s PRO 141 Cb -0.20 -1.99 -0.05 0.00 0.04 0.00 0.00 34.50 32.30 3kr4 s PRO 141 CO 0.59 -1.08 1.07 0.08 0.04 0.00 0.00 177.00 177.69 3kr4 s VAL 142 N -2.60 4.38 -0.10 -0.36 1.01 -0.73 -4.68 120.40 117.32 3kr4 s VAL 142 Ca 0.63 1.80 -0.02 0.00 0.00 0.00 0.00 61.98 64.39 3kr4 s VAL 142 Cb -0.17 -4.15 0.04 0.00 0.00 0.00 0.00 36.38 32.10 3kr4 s VAL 142 CO 0.44 0.19 0.02 -0.54 0.00 0.00 0.00 175.10 175.22 3kr4 s LYS 143 N 0.62 0.48 -0.35 2.72 1.02 -1.26 -4.49 119.74 118.49 3kr4 s LYS 143 Ca 0.53 0.01 -0.25 0.00 0.02 0.00 0.00 55.97 56.27 3kr4 s LYS 143 Cb -0.25 -1.24 0.01 0.00 -0.52 0.00 0.00 37.83 35.82 3kr4 s LYS 143 CO 0.30 -0.41 0.90 0.42 -0.92 0.00 0.00 175.35 175.63 3kr4 s ILE 144 N 1.99 4.64 -0.13 2.17 -1.09 -1.26 -4.93 121.20 122.58 3kr4 s ILE 144 Ca 0.03 1.23 0.20 0.00 -2.23 0.00 0.00 60.65 59.88 3kr4 s ILE 144 Cb -0.14 -4.29 -0.18 0.00 -1.58 0.00 0.00 42.46 36.28 3kr4 s ILE 144 CO -0.06 -0.46 0.68 -1.54 -1.23 0.00 0.00 174.94 172.33 3kr4 n SER 145 N 6.62 0.48 -4.73 3.58 3.41 -1.26 -4.97 113.62 116.76 3kr4 n SER 145 Ca 0.07 0.20 -0.37 0.00 -0.26 0.00 0.00 58.87 58.51 3kr4 n SER 145 Cb 0.48 0.91 0.08 0.00 -0.26 0.00 0.00 64.21 65.41 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 -5.25 4.44 0.14 4.04 0.01 -1.26 -4.97 113.70 110.85 3kr4 s SER 146 Ca -0.05 2.61 -0.30 0.00 1.31 0.00 0.00 55.95 59.52 3kr4 s SER 146 Cb 0.10 -2.62 -0.07 0.00 0.21 0.00 0.00 66.02 63.65 3kr4 s SER 146 CO 0.84 -2.12 1.15 -1.59 0.41 0.00 0.00 173.24 171.94 3kr4 s LYS 147 N -3.48 4.51 -0.16 12.44 0.00 -1.26 -4.98 119.74 126.82 3kr4 s LYS 147 Ca 0.82 1.77 -0.01 0.00 0.00 0.00 0.00 55.97 58.55 3kr4 s LYS 147 Cb -0.37 -3.30 -0.01 0.00 0.00 0.00 0.00 37.83 34.16 3kr4 s LYS 147 CO 0.41 -0.08 -0.13 0.08 0.00 0.00 0.00 175.35 175.64 3kr4 s VAL 148 N 0.26 2.86 -0.06 1.79 1.01 -1.26 -0.71 120.40 124.28 3kr4 s VAL 148 Ca 0.53 -0.70 -0.03 0.00 0.00 0.00 0.00 61.98 61.78 3kr4 s VAL 148 Cb -0.30 -2.22 -0.09 0.00 0.00 0.00 0.00 36.38 33.77 3kr4 s VAL 148 CO 0.33 0.50 2.73 0.59 0.00 0.00 0.00 175.10 179.26 3kr4 n ASN 149 N 4.07 5.49 -3.67 3.32 3.02 0.50 -4.73 115.26 123.26 3kr4 n ASN 149 Ca -0.19 -2.56 -0.08 0.00 -0.03 0.00 0.00 54.58 51.73 3kr4 n ASN 149 Cb 0.52 -1.25 -0.09 0.00 -0.61 0.00 0.00 39.78 38.35 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 1.72 -0.58 0.09 6.41 2.15 -1.26 -4.85 116.67 120.35 3kr4 s ASP 150 Ca 0.35 1.13 -0.19 0.00 0.43 0.00 0.00 52.55 54.27 3kr4 s ASP 150 Cb 0.18 1.30 -0.08 0.00 -0.30 0.00 0.00 42.92 44.02 3kr4 s ASP 150 CO -0.02 -0.22 1.54 0.07 -0.17 0.00 0.00 175.17 176.38 3kr4 h LYS 151 N 7.61 0.43 -0.14 4.34 2.10 -1.98 0.54 116.57 129.48 3kr4 h LYS 151 Ca -0.25 -0.13 0.02 0.00 -2.00 0.00 0.00 60.65 58.29 3kr4 h LYS 151 Cb 1.15 -0.05 -0.02 0.00 -0.90 0.00 0.00 32.23 32.42 3kr4 h LYS 151 CO 0.18 0.58 0.03 1.96 -2.00 0.00 0.00 179.45 180.20 3kr4 h GLN 152 N 0.23 0.09 -0.27 0.07 1.08 -1.90 0.34 115.11 114.75 3kr4 h GLN 152 Ca 0.07 -0.01 -0.16 0.00 -1.45 0.00 0.00 58.65 57.11 3kr4 h GLN 152 Cb 0.37 -0.02 -0.00 0.00 -0.05 0.00 0.00 27.48 27.77 3kr4 h GLN 152 CO 0.01 0.06 -0.49 0.28 -0.95 0.00 0.00 178.83 177.74 3kr4 h VAL 153 N 0.10 1.29 -0.65 -0.54 2.07 -1.81 -1.92 116.25 114.78 3kr4 h VAL 153 Ca 0.06 -1.69 0.01 0.00 0.82 0.00 0.00 66.70 65.90 3kr4 h VAL 153 Cb 0.04 1.60 -0.03 0.00 -1.52 0.00 0.00 31.29 31.39 3kr4 h VAL 153 CO -0.07 0.54 0.43 0.28 0.02 0.00 0.00 177.57 178.77 3kr4 h SER 154 N 0.58 0.75 -0.63 0.57 0.02 -0.64 -1.86 113.55 112.33 3kr4 h SER 154 Ca 0.03 -0.02 0.02 0.00 -0.84 0.00 0.00 61.79 60.98 3kr4 h SER 154 Cb 1.06 -0.19 -0.04 0.00 0.14 0.00 0.00 62.40 63.37 3kr4 h SER 154 CO 0.10 0.54 0.40 -0.08 -1.14 0.00 0.00 176.83 176.65 3kr4 h GLU 155 N 0.88 0.77 -0.42 3.45 4.81 -0.79 -2.47 114.58 120.80 3kr4 h GLU 155 Ca 0.24 -0.05 -0.04 0.00 -0.13 0.00 0.00 59.36 59.38 3kr4 h GLU 155 Cb -0.10 -0.17 -0.02 0.00 0.63 0.00 0.00 28.75 29.08 3kr4 h GLU 155 CO -0.05 0.51 0.09 0.35 -0.73 0.00 0.00 179.01 179.18 3kr4 h PHE 156 N 0.79 0.64 -0.51 0.92 3.57 -0.75 -2.88 116.94 118.72 3kr4 h PHE 156 Ca 0.25 -0.05 0.00 0.00 3.53 0.00 0.00 57.97 61.70 3kr4 h PHE 156 Cb -0.01 -0.19 0.00 0.00 2.79 0.00 0.00 35.95 38.54 3kr4 h PHE 156 CO -0.05 0.56 0.00 1.28 -2.23 0.00 0.00 178.31 177.88 3kr4 n LEU 157 N -4.31 3.23 -4.66 0.59 4.77 -0.76 -4.65 117.00 111.21 3kr4 n LEU 157 Ca 0.03 -1.62 -0.37 0.00 -0.03 0.00 0.00 56.01 54.01 3kr4 n LEU 157 Cb 0.21 -0.42 0.06 0.00 -2.33 0.00 0.00 43.42 40.93 3kr4 n LEU 157 CO 0.39 0.67 0.70 0.29 -1.33 0.00 0.00 177.39 178.10 3kr4 n LYS 158 N 0.92 0.99 -0.31 3.23 4.01 -1.09 -4.52 118.16 121.39 3kr4 n LYS 158 Ca 0.18 0.39 0.09 0.00 -0.51 0.00 0.00 58.31 58.46 3kr4 n LYS 158 Cb 0.57 -2.33 0.25 0.00 -0.51 0.00 0.00 35.03 33.01 3kr4 n LYS 158 CO 0.00 0.00 0.00 -0.44 -1.11 0.00 0.00 177.40 175.85 3kr4 h ASP 159 N 0.50 0.57 -0.72 4.39 3.45 -1.92 -1.70 116.42 120.99 3kr4 h ASP 159 Ca -0.50 0.10 0.09 0.00 0.43 0.00 0.00 57.03 57.15 3kr4 h ASP 159 Cb 1.35 0.01 -0.07 0.00 -0.56 0.00 0.00 39.33 40.06 3kr4 h ASP 159 CO 0.52 0.22 0.37 -0.33 -1.57 0.00 0.00 179.24 178.45 3kr4 h GLU 160 N 0.64 0.63 -0.04 3.56 3.07 -1.96 -0.55 114.58 119.93 3kr4 h GLU 160 Ca 0.49 -0.04 -0.12 0.00 -0.50 0.00 0.00 59.36 59.19 3kr4 h GLU 160 Cb 0.73 -0.14 -0.01 0.00 -0.84 0.00 0.00 28.75 28.48 3kr4 h GLU 160 CO -0.38 0.41 -0.55 -0.91 -1.40 0.00 0.00 179.01 176.18 3kr4 h ASN 161 N 0.64 0.12 0.84 1.42 2.35 -1.62 -3.14 115.58 116.19 3kr4 h ASN 161 Ca 0.35 -0.06 0.00 0.00 -0.55 0.00 0.00 56.30 56.04 3kr4 h ASN 161 Cb 0.33 -0.03 0.00 0.00 0.05 0.00 0.00 38.32 38.67 3kr4 h ASN 161 CO -0.25 0.65 -0.39 0.23 -1.65 0.00 0.00 177.43 176.02 3kr4 n MET 162 N -3.89 0.13 0.24 0.81 2.81 -0.65 -4.37 117.12 112.20 3kr4 n MET 162 Ca -0.02 0.06 0.10 0.00 -1.81 0.00 0.00 57.70 56.03 3kr4 n MET 162 Cb 0.57 -1.60 0.60 0.00 -0.71 0.00 0.00 33.22 32.08 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 -1.09 -0.49 114.58 113.04 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 0.62 0.00 0.00 0.00 -0.00 0.00 0.00 28.75 29.37 3kr4 h GLU 163 CO 0.00 0.19 0.00 0.36 -0.00 0.00 0.00 179.01 179.56 3kr4 n LYS 164 N -3.72 0.17 -4.18 1.06 2.85 -1.26 -4.77 118.16 108.31 3kr4 n LYS 164 Ca -0.02 0.57 -0.30 0.00 -1.05 0.00 0.00 58.31 57.51 3kr4 n LYS 164 Cb 0.30 -1.95 -0.09 0.00 -0.65 0.00 0.00 35.03 32.65 3kr4 n LYS 164 CO 0.00 0.00 0.00 -0.06 -0.05 0.00 0.00 177.40 177.29 3kr4 s PHE 165 N -3.49 2.94 0.41 5.58 0.40 -0.19 -5.06 117.98 118.57 3kr4 s PHE 165 Ca -0.00 -0.05 0.06 0.00 -0.60 0.00 0.00 56.93 56.34 3kr4 s PHE 165 Cb 0.07 -1.53 -0.07 0.00 0.51 0.00 0.00 43.02 42.01 3kr4 s PHE 165 CO 0.27 0.46 0.02 0.54 0.70 0.00 0.00 175.22 177.21 3kr4 s ASN 166 N -2.20 3.75 0.00 1.36 2.20 -1.26 -1.77 114.94 117.03 3kr4 s ASN 166 Ca 0.24 -1.41 0.22 0.00 -0.94 0.00 0.00 52.86 50.97 3kr4 s ASN 166 Cb -0.12 -0.26 0.52 0.00 -2.00 0.00 0.00 41.25 39.40 3kr4 s ASN 166 CO 0.16 -0.52 1.44 1.33 -2.94 0.00 0.00 177.10 176.58 3kr4 n VAL 167 N -0.97 0.50 -1.35 3.54 0.24 -0.43 -4.75 118.33 115.10 3kr4 n VAL 167 Ca -0.06 -0.67 -0.53 0.00 -2.04 0.00 0.00 64.34 61.04 3kr4 n VAL 167 Cb 0.67 0.73 -0.07 0.00 -1.47 0.00 0.00 33.84 33.69 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 1.19 0.00 -1.66 7.34 3.00 -1.26 -0.31 118.16 126.46 3kr4 n LYS 168 Ca 0.19 0.00 -0.53 0.00 -0.00 0.00 0.00 58.31 57.97 3kr4 n LYS 168 Cb 0.53 -1.27 -0.06 0.00 0.00 0.00 0.00 35.03 34.22 3kr4 n LYS 168 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 177.40 177.29 3kr4 n LEU 169 N 2.07 2.33 0.00 3.14 7.94 -1.26 -0.94 117.00 130.28 3kr4 n LEU 169 Ca 0.20 1.08 0.00 0.00 -1.11 0.00 0.00 56.01 56.18 3kr4 n LEU 169 Cb 0.02 -1.22 0.00 0.00 0.53 0.00 0.00 43.42 42.75 3kr4 n LEU 169 CO 0.61 -0.60 0.00 0.61 -1.11 0.00 0.00 177.39 176.90 3kr4 n GLY 170 N 3.50 1.14 3.81 -3.96 0.00 0.72 -4.93 105.19 105.47 3kr4 n GLY 170 Ca 0.22 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.91 3kr4 n GLY 170 CO 0.00 0.00 0.00 -1.08 0.00 0.00 0.00 173.32 172.24 3kr4 s THR 171 N -3.07 4.08 0.09 2.61 -1.32 -0.12 -4.78 115.64 113.13 3kr4 s THR 171 Ca 0.00 1.09 -0.19 0.00 -1.21 0.00 0.00 61.69 61.38 3kr4 s THR 171 Cb 0.00 -3.52 0.04 0.00 -1.51 0.00 0.00 72.50 67.51 3kr4 s THR 171 CO 0.00 -0.48 0.45 -0.94 -2.21 0.00 0.00 174.62 171.45 3kr4 s SER 172 N -2.62 -0.33 0.04 8.08 1.04 -1.26 0.27 113.70 118.93 3kr4 s SER 172 Ca 0.63 -0.10 -0.06 0.00 0.48 0.00 0.00 55.95 56.90 3kr4 s SER 172 Cb -0.14 0.48 -0.01 0.00 0.10 0.00 0.00 66.02 66.46 3kr4 s SER 172 CO 0.29 -0.80 0.11 -0.54 0.98 0.00 0.00 173.24 173.29 3kr4 s LYS 173 N -3.20 0.62 -0.04 4.02 3.01 -1.01 -4.99 119.74 118.15 3kr4 s LYS 173 Ca -0.01 -0.75 0.04 0.00 -1.01 0.00 0.00 55.97 54.24 3kr4 s LYS 173 Cb 0.00 0.24 -0.03 0.00 -1.01 0.00 0.00 37.83 37.04 3kr4 s LYS 173 CO -0.08 -0.16 -0.14 -1.01 0.51 0.00 0.00 175.35 174.48 3kr4 s HIS 174 N -2.68 2.72 0.14 3.18 3.76 -1.26 -2.49 115.29 118.66 3kr4 s HIS 174 Ca -0.04 -0.15 0.09 0.00 -0.15 0.00 0.00 55.06 54.82 3kr4 s HIS 174 Cb -0.01 -1.62 -0.04 0.00 1.11 0.00 0.00 32.58 32.03 3kr4 s HIS 174 CO -0.05 0.22 -0.22 -0.06 -0.85 0.00 0.00 174.74 173.78 3kr4 s PHE 175 N -0.78 1.99 -0.04 1.40 2.99 0.31 -4.97 117.98 118.88 3kr4 s PHE 175 Ca 0.12 -0.41 0.02 0.00 0.00 0.00 0.00 56.93 56.66 3kr4 s PHE 175 Cb -0.11 -1.04 0.01 0.00 0.00 0.00 0.00 43.02 41.88 3kr4 s PHE 175 CO 0.02 0.31 -0.07 -0.47 -0.00 0.00 0.00 175.22 175.00 3kr4 s TYR 176 N -1.45 0.93 0.11 0.36 5.04 -1.26 -1.20 117.35 119.88 3kr4 s TYR 176 Ca 0.13 -0.27 -0.26 0.00 -2.44 0.00 0.00 57.07 54.23 3kr4 s TYR 176 Cb -0.09 -0.72 0.07 0.00 0.35 0.00 0.00 41.96 41.58 3kr4 s TYR 176 CO 0.06 -0.16 0.87 0.00 -1.34 0.00 0.00 175.55 174.98 3kr4 s MET 177 N 0.56 1.12 -0.15 4.97 0.23 -0.94 -5.01 119.30 120.08 3kr4 s MET 177 Ca -0.09 -0.54 -0.12 0.00 -1.03 0.00 0.00 55.69 53.92 3kr4 s MET 177 Cb -0.12 0.44 -0.05 0.00 -1.53 0.00 0.00 34.83 33.57 3kr4 s MET 177 CO 0.01 -0.50 0.23 -0.06 -2.03 0.00 0.00 175.02 172.67 3kr4 s PHE 178 N -3.33 3.50 0.00 3.16 0.08 -1.26 0.55 117.98 120.68 3kr4 s PHE 178 Ca 0.08 0.56 0.00 0.00 0.12 0.00 0.00 56.93 57.69 3kr4 s PHE 178 Cb -0.02 -2.21 0.00 0.00 -0.57 0.00 0.00 43.02 40.22 3kr4 s PHE 178 CO -0.03 0.39 0.00 0.27 -0.10 0.00 0.00 175.22 175.75 3kr4 n ASN 179 N 3.07 0.00 0.06 1.36 0.23 -0.74 -4.65 115.26 114.58 3kr4 n ASN 179 Ca -0.15 -0.83 -0.03 0.00 -0.53 0.00 0.00 54.58 53.04 3kr4 n ASN 179 Cb 0.53 0.00 0.20 0.00 -2.08 0.00 0.00 39.78 38.43 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 0.00 0.37 0.00 0.53 3.32 -1.91 -1.44 116.42 117.29 3kr4 h ASP 180 Ca 0.00 -0.15 0.00 0.00 0.02 0.00 0.00 57.03 56.90 3kr4 h ASP 180 Cb 0.00 -0.10 0.00 0.00 0.22 0.00 0.00 39.33 39.45 3kr4 h ASP 180 CO 0.00 0.71 0.00 0.59 -1.72 0.00 0.00 179.24 178.82 3kr4 n ASN 181 N -4.06 0.00 -1.91 6.45 3.02 -1.26 -4.85 115.26 112.65 3kr4 n ASN 181 Ca -0.01 -1.38 -0.17 0.00 -0.03 0.00 0.00 54.58 52.99 3kr4 n ASN 181 Cb 0.46 0.00 -0.01 0.00 -0.61 0.00 0.00 39.78 39.62 3kr4 n ASN 181 CO 0.00 0.00 0.00 2.29 -2.62 0.00 0.00 177.26 176.93 3kr4 n LYS 182 N -0.65 -1.35 -4.61 3.52 2.85 -0.54 -5.00 118.16 112.39 3kr4 n LYS 182 Ca 0.06 0.83 -0.33 0.00 -1.05 0.00 0.00 58.31 57.81 3kr4 n LYS 182 Cb 0.03 -5.26 -0.13 0.00 -0.65 0.00 0.00 35.03 29.01 3kr4 n LYS 182 CO 0.00 0.00 0.00 -0.80 -0.05 0.00 0.00 177.40 176.55 3kr4 s ASN 183 N -2.26 4.43 0.40 -5.58 0.02 -1.26 -4.82 114.94 105.87 3kr4 s ASN 183 Ca 0.00 -0.19 -0.27 0.00 -1.02 0.00 0.00 52.86 51.38 3kr4 s ASN 183 Cb 0.00 -1.58 -0.09 0.00 0.02 0.00 0.00 41.25 39.60 3kr4 s ASN 183 CO 0.00 0.21 1.34 -0.94 0.02 0.00 0.00 177.10 177.73 3kr4 s SER 184 N 0.12 6.32 0.09 -1.22 1.04 -1.26 -1.80 113.70 116.99 3kr4 s SER 184 Ca -0.04 2.75 0.02 0.00 0.48 0.00 0.00 55.95 59.16 3kr4 s SER 184 Cb -0.14 -2.65 -0.04 0.00 0.10 0.00 0.00 66.02 63.29 3kr4 s SER 184 CO 0.04 -0.85 -0.07 0.68 0.98 0.00 0.00 173.24 174.02 3kr4 s VAL 185 N -1.22 0.64 -0.11 5.02 -7.23 0.19 -4.79 120.40 112.90 3kr4 s VAL 185 Ca 0.56 -1.76 -0.02 0.00 -1.81 0.00 0.00 61.98 58.94 3kr4 s VAL 185 Cb -0.40 -1.47 -0.03 0.00 0.56 0.00 0.00 36.38 35.04 3kr4 s VAL 185 CO 0.52 -0.78 -0.03 0.00 -0.31 0.00 0.00 175.10 174.50 3kr4 s ALA 186 N -3.20 3.08 0.05 1.32 0.00 -1.08 -2.21 121.76 119.72 3kr4 s ALA 186 Ca 0.07 -0.83 0.02 0.00 0.00 0.00 0.00 51.96 51.23 3kr4 s ALA 186 Cb 0.02 -1.46 -0.03 0.00 0.00 0.00 0.00 23.12 21.66 3kr4 s ALA 186 CO -0.04 0.41 -0.08 0.08 0.00 0.00 0.00 175.76 176.13 3kr4 s VAL 187 N -0.29 0.61 0.00 0.00 1.01 -0.34 -1.17 120.40 120.22 3kr4 s VAL 187 Ca 0.05 -1.22 0.00 0.00 0.00 0.00 0.00 61.98 60.81 3kr4 s VAL 187 Cb -0.12 -0.80 0.00 0.00 0.00 0.00 0.00 36.38 35.46 3kr4 s VAL 187 CO 0.02 -0.44 0.00 0.61 0.00 0.00 0.00 175.10 175.29 3kr4 n GLY 188 N 1.23 1.65 3.22 4.51 0.00 0.43 0.12 105.19 116.35 3kr4 n GLY 188 Ca -0.21 -0.89 -0.10 0.00 0.00 0.00 0.00 46.02 44.82 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 -5.85 0.01 -0.09 1.61 1.13 -1.04 -0.82 117.35 112.31 3kr4 s TYR 189 Ca 0.00 -0.28 0.04 0.00 -1.41 0.00 0.00 57.07 55.42 3kr4 s TYR 189 Cb 0.00 0.02 -0.01 0.00 -1.10 0.00 0.00 41.96 40.87 3kr4 s TYR 189 CO 0.00 -0.51 -0.21 0.08 -2.51 0.00 0.00 175.55 172.40 3kr4 s VAL 190 N -3.03 2.35 0.04 -3.49 1.01 -0.19 -2.41 120.40 114.68 3kr4 s VAL 190 Ca -0.02 -0.93 -0.30 0.00 0.00 0.00 0.00 61.98 60.73 3kr4 s VAL 190 Cb 0.01 -1.91 -0.04 0.00 0.00 0.00 0.00 36.38 34.44 3kr4 s VAL 190 CO -0.06 0.56 1.08 -0.83 0.00 0.00 0.00 175.10 175.85 3kr4 s GLY 191 N 0.10 2.68 -0.22 4.51 0.00 0.14 -2.35 107.32 112.19 3kr4 s GLY 191 Ca -0.10 0.69 0.14 0.00 0.00 0.00 0.00 44.72 45.45 3kr4 s GLY 191 CO 0.06 1.84 1.42 0.00 0.00 0.00 0.00 173.10 176.42 3kr4 n GLY 193 N -0.83 -0.65 0.00 0.00 0.00 0.58 -4.59 105.19 99.70 3kr4 n GLY 193 Ca 0.26 -1.14 0.00 0.00 0.00 0.00 0.00 46.02 45.13 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 0.18 0.83 -4.44 1.61 3.41 -1.26 -1.92 113.62 112.03 3kr4 n SER 194 Ca 0.00 -1.28 -0.42 0.00 -0.26 0.00 0.00 58.87 56.91 3kr4 n SER 194 Cb 0.00 0.00 -0.10 0.00 -0.26 0.00 0.00 64.21 63.85 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 -0.28 5.08 -1.48 -3.33 1.01 -1.26 -2.42 120.40 117.72 3kr4 s VAL 195 Ca 0.00 -0.68 0.03 0.00 0.00 0.00 0.00 61.98 61.33 3kr4 s VAL 195 Cb 0.00 -3.82 0.05 0.00 0.00 0.00 0.00 36.38 32.62 3kr4 s VAL 195 CO 0.00 -0.27 0.89 0.00 0.00 0.00 0.00 175.10 175.72 3kr4 n ALA 196 N 5.11 1.36 -3.90 5.51 0.00 -1.26 -4.06 120.51 123.28 3kr4 n ALA 196 Ca -0.11 -0.01 -0.30 0.00 0.00 0.00 0.00 53.44 53.01 3kr4 n ALA 196 Cb 0.47 -1.05 -0.15 0.00 0.00 0.00 0.00 19.45 18.72 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 -2.52 3.92 0.06 0.00 3.84 -1.26 -4.67 116.67 116.03 3kr4 s ASP 197 Ca 0.03 -1.35 -0.30 0.00 -0.00 0.00 0.00 52.55 50.93 3kr4 s ASP 197 Cb 0.02 -1.13 -0.05 0.00 -1.38 0.00 0.00 42.92 40.38 3kr4 s ASP 197 CO 0.04 -0.29 1.06 -0.76 -0.00 0.00 0.00 175.17 175.22 3kr4 s LEU 198 N 1.41 4.41 0.81 2.11 1.43 -1.26 -5.05 118.68 122.54 3kr4 s LEU 198 Ca -0.01 1.84 -0.11 0.00 -1.03 0.00 0.00 54.13 54.83 3kr4 s LEU 198 Cb -0.18 -3.58 0.08 0.00 0.03 0.00 0.00 46.19 42.53 3kr4 s LEU 198 CO -0.10 -0.28 1.09 -0.94 0.23 0.00 0.00 176.35 176.35 3kr4 s SER 199 N 0.70 4.26 0.27 2.29 1.04 -1.26 -4.80 113.70 116.20 3kr4 s SER 199 Ca 0.53 1.59 -0.00 0.00 0.48 0.00 0.00 55.95 58.54 3kr4 s SER 199 Cb -0.25 -2.31 0.60 0.00 0.10 0.00 0.00 66.02 64.16 3kr4 s SER 199 CO 0.30 -2.16 1.70 -0.08 0.98 0.00 0.00 173.24 173.98 3kr4 h GLU 200 N -1.21 0.36 -0.45 4.02 4.22 -1.96 0.14 114.58 119.69 3kr4 h GLU 200 Ca -0.46 -0.02 -0.14 0.00 0.08 0.00 0.00 59.36 58.81 3kr4 h GLU 200 Cb 1.25 -0.08 -0.01 0.00 0.50 0.00 0.00 28.75 30.41 3kr4 h GLU 200 CO 0.55 0.24 -0.28 0.00 -2.18 0.00 0.00 179.01 177.34 3kr4 h ALA 201 N 1.66 0.65 -0.41 2.92 0.00 -1.95 -0.39 119.26 121.74 3kr4 h ALA 201 Ca 0.49 -0.42 0.02 0.00 0.00 0.00 0.00 54.91 55.01 3kr4 h ALA 201 Cb 0.88 -0.15 -0.03 0.00 0.00 0.00 0.00 17.79 18.49 3kr4 h ALA 201 CO -0.51 0.68 0.23 -0.44 0.00 0.00 0.00 179.25 179.21 3kr4 h ASP 202 N 0.83 0.35 -0.60 0.00 3.32 -1.71 -1.75 116.42 116.87 3kr4 h ASP 202 Ca 0.09 0.01 -0.07 0.00 0.02 0.00 0.00 57.03 57.09 3kr4 h ASP 202 Cb 0.86 -0.06 -0.03 0.00 0.22 0.00 0.00 39.33 40.33 3kr4 h ASP 202 CO 0.08 0.25 0.12 -0.03 -1.72 0.00 0.00 179.24 177.94 3kr4 h MET 203 N 0.46 1.01 -0.85 3.56 4.05 -0.56 -1.33 114.93 121.27 3kr4 h MET 203 Ca 0.17 -0.25 0.01 0.00 -0.28 0.00 0.00 59.70 59.35 3kr4 h MET 203 Cb 0.04 -0.13 -0.04 0.00 -0.80 0.00 0.00 31.60 30.67 3kr4 h MET 203 CO -0.10 0.92 0.56 -0.22 0.23 0.00 0.00 176.91 178.30 3kr4 h LYS 204 N 0.95 1.13 -0.38 0.39 3.64 -0.86 -1.26 116.57 120.18 3kr4 h LYS 204 Ca 0.20 -0.07 0.03 0.00 -1.27 0.00 0.00 60.65 59.54 3kr4 h LYS 204 Cb 0.39 -0.25 -0.03 0.00 -0.41 0.00 0.00 32.23 31.92 3kr4 h LYS 204 CO 0.01 0.75 0.18 -0.09 -2.27 0.00 0.00 179.45 178.02 3kr4 h ARG 205 N 1.16 0.35 -0.29 1.90 2.43 -0.88 0.67 114.38 119.71 3kr4 h ARG 205 Ca 0.31 -0.02 0.05 0.00 -0.81 0.00 0.00 59.98 59.51 3kr4 h ARG 205 Cb -0.13 -0.08 -0.05 0.00 -0.42 0.00 0.00 29.97 29.29 3kr4 h ARG 205 CO -0.07 0.23 -0.02 0.28 -1.51 0.00 0.00 179.97 178.88 3kr4 h VAL 206 N 0.37 0.76 -0.39 0.20 2.07 -0.83 -2.20 116.25 116.22 3kr4 h VAL 206 Ca 0.17 -0.02 -0.02 0.00 0.82 0.00 0.00 66.70 67.65 3kr4 h VAL 206 Cb 0.09 0.70 -0.02 0.00 -1.52 0.00 0.00 31.29 30.55 3kr4 h VAL 206 CO -0.13 0.01 0.18 0.58 0.02 0.00 0.00 177.57 178.23 3kr4 h VAL 207 N 0.06 1.18 -0.99 2.57 2.07 -0.75 -1.34 116.25 119.05 3kr4 h VAL 207 Ca 0.14 -0.52 0.09 0.00 0.82 0.00 0.00 66.70 67.23 3kr4 h VAL 207 Cb 0.20 0.79 -0.07 0.00 -1.52 0.00 0.00 31.29 30.68 3kr4 h VAL 207 CO -0.26 0.19 0.63 -0.07 0.02 0.00 0.00 177.57 178.09 3kr4 h LEU 208 N 0.50 0.96 -0.25 2.57 4.07 -0.77 0.12 115.31 122.51 3kr4 h LEU 208 Ca 0.13 0.03 -0.06 0.00 0.08 0.00 0.00 57.88 58.06 3kr4 h LEU 208 Cb 0.14 -0.17 -0.01 0.00 1.08 0.00 0.00 40.66 41.70 3kr4 h LEU 208 CO -0.02 0.57 -0.07 0.28 -1.08 0.00 0.00 178.44 178.12 3kr4 h SER 209 N 1.06 0.49 -0.68 -0.43 0.02 -0.82 -1.71 113.55 111.48 3kr4 h SER 209 Ca 0.45 -0.38 0.10 0.00 -0.84 0.00 0.00 61.79 61.12 3kr4 h SER 209 Cb 0.33 -0.13 -0.07 0.00 0.14 0.00 0.00 62.40 62.66 3kr4 h SER 209 CO -0.21 0.75 0.32 0.25 -1.14 0.00 0.00 176.83 176.80 3kr4 h LEU 210 N 0.22 0.38 -0.93 5.07 5.85 -0.92 -2.61 115.31 122.37 3kr4 h LEU 210 Ca 0.06 0.07 -0.03 0.00 0.84 0.00 0.00 57.88 58.82 3kr4 h LEU 210 Cb 0.55 0.01 -0.04 0.00 0.37 0.00 0.00 40.66 41.55 3kr4 h LEU 210 CO 0.03 0.22 0.38 0.58 -0.34 0.00 0.00 178.44 179.31 3kr4 h VAL 211 N 0.54 1.25 0.00 1.05 2.07 -0.59 -1.44 116.25 119.13 3kr4 h VAL 211 Ca 0.34 -0.70 -0.03 0.00 0.82 0.00 0.00 66.70 67.13 3kr4 h VAL 211 Cb 0.39 0.22 -0.00 0.00 -1.52 0.00 0.00 31.29 30.37 3kr4 h VAL 211 CO -0.29 0.30 -0.13 0.71 0.02 0.00 0.00 177.57 178.18 3kr4 h THR 212 N 1.14 1.01 0.00 2.57 1.35 -0.95 0.93 112.91 118.97 3kr4 h THR 212 Ca 0.28 -0.47 -0.02 0.00 -0.55 0.00 0.00 66.41 65.64 3kr4 h THR 212 Cb 0.12 1.26 -0.00 0.00 -1.73 0.00 0.00 68.15 67.79 3kr4 h THR 212 CO -0.03 0.13 -0.10 0.24 -0.25 0.00 0.00 175.52 175.50 3kr4 h MET 213 N 0.00 0.00 0.04 4.72 2.07 -1.01 -3.22 114.93 117.53 3kr4 h MET 213 Ca -0.00 0.00 -0.29 0.00 -2.07 0.00 0.00 59.70 57.34 3kr4 h MET 213 Cb 0.25 0.00 -0.03 0.00 -1.87 0.00 0.00 31.60 29.94 3kr4 h MET 213 CO 0.02 0.10 -1.60 -0.07 1.07 0.00 0.00 176.91 176.43 3kr4 h LEU 214 N 0.00 0.13-10.06 1.22 3.38 -0.38 -3.43 115.31 106.17 3kr4 h LEU 214 Ca -0.00 -0.24 -0.50 0.00 0.09 0.00 0.00 57.88 57.24 3kr4 h LEU 214 Cb 0.68 -0.04 0.06 0.00 0.09 0.00 0.00 40.66 41.45 3kr4 h LEU 214 CO 0.01 1.21 0.43 -1.00 0.09 0.00 0.00 178.44 179.18 3kr4 s HIS 215 N -2.61 2.82 -1.34 1.13 3.76 -0.29 -3.62 115.29 115.14 3kr4 s HIS 215 Ca -0.07 1.56 -0.01 0.00 -0.15 0.00 0.00 55.06 56.38 3kr4 s HIS 215 Cb 0.08 -3.26 0.01 0.00 1.11 0.00 0.00 32.58 30.52 3kr4 s HIS 215 CO 0.82 -1.35 0.11 -0.25 -0.85 0.00 0.00 174.74 173.23 3kr4 n ASP 216 N -0.96 -4.69 -3.53 1.40 9.92 -1.26 -4.94 116.55 112.49 3kr4 n ASP 216 Ca 0.10 0.03 -0.11 0.00 -0.53 0.00 0.00 54.79 54.28 3kr4 n ASP 216 Cb 0.50 -3.92 -0.10 0.00 -0.64 0.00 0.00 41.12 36.96 3kr4 n ASP 216 CO 0.00 0.00 0.00 0.21 0.13 0.00 0.00 177.20 177.54 3kr4 s ASN 217 N -2.17 0.24 -0.79 -2.24 3.84 -1.24 -5.10 114.94 107.47 3kr4 s ASN 217 Ca 0.07 0.49 -0.24 0.00 0.21 0.00 0.00 52.86 53.39 3kr4 s ASN 217 Cb -0.03 1.02 0.06 0.00 -0.55 0.00 0.00 41.25 41.74 3kr4 s ASN 217 CO 0.09 -0.27 1.21 -0.54 -2.79 0.00 0.00 177.10 174.80 3kr4 s LYS 218 N 2.51 3.29 0.10 0.43 1.02 -1.26 -4.91 119.74 120.92 3kr4 s LYS 218 Ca 0.05 -0.73 0.10 0.00 0.02 0.00 0.00 55.97 55.41 3kr4 s LYS 218 Cb -0.14 -4.50 -0.04 0.00 -0.52 0.00 0.00 37.83 32.64 3kr4 s LYS 218 CO -0.13 -2.03 -0.25 -0.51 -0.92 0.00 0.00 175.35 171.51 3kr4 s LEU 219 N 4.82 2.28 -0.01 3.17 1.43 -1.26 -5.04 118.68 124.07 3kr4 s LEU 219 Ca 0.33 -0.70 0.20 0.00 -1.03 0.00 0.00 54.13 52.94 3kr4 s LEU 219 Cb -0.09 -1.15 -0.25 0.00 0.03 0.00 0.00 46.19 44.73 3kr4 s LEU 219 CO 0.06 0.17 0.72 -1.54 0.23 0.00 0.00 176.35 175.99 3kr4 n SER 220 N 1.15 0.74 -3.71 2.29 3.41 -1.26 -3.78 113.62 112.46 3kr4 n SER 220 Ca -0.18 -0.67 -0.12 0.00 -0.26 0.00 0.00 58.87 57.64 3kr4 n SER 220 Cb 0.53 1.29 -0.10 0.00 -0.26 0.00 0.00 64.21 65.67 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 -3.05 0.48 -0.03 4.33 2.20 -1.26 -0.39 119.74 122.01 3kr4 s LYS 221 Ca 0.03 0.68 0.07 0.00 -0.36 0.00 0.00 55.97 56.39 3kr4 s LYS 221 Cb 0.14 0.16 -0.02 0.00 -1.51 0.00 0.00 37.83 36.60 3kr4 s LYS 221 CO 0.83 -0.09 -0.23 -1.17 -0.36 0.00 0.00 175.35 174.33 3kr4 s LEU 222 N 0.64 2.23 -0.08 5.43 2.96 -0.54 -1.46 118.68 127.86 3kr4 s LEU 222 Ca -0.03 -0.41 0.04 0.00 -0.22 0.00 0.00 54.13 53.51 3kr4 s LEU 222 Cb -0.05 -1.40 0.00 0.00 0.50 0.00 0.00 46.19 45.24 3kr4 s LEU 222 CO -0.04 0.31 -0.21 -0.89 -1.32 0.00 0.00 176.35 174.20 3kr4 s THR 223 N -0.55 1.80 -0.15 3.68 2.01 0.66 -0.48 115.64 122.61 3kr4 s THR 223 Ca 0.08 -0.88 -0.00 0.00 0.31 0.00 0.00 61.69 61.20 3kr4 s THR 223 Cb -0.11 -1.56 -0.00 0.00 0.01 0.00 0.00 72.50 70.84 3kr4 s THR 223 CO 0.00 0.50 -0.14 -0.69 -0.69 0.00 0.00 174.62 173.60 3kr4 s VAL 224 N 0.32 2.78 -0.28 3.82 1.01 0.97 -0.20 120.40 128.82 3kr4 s VAL 224 Ca -0.15 -0.73 -0.06 0.00 0.00 0.00 0.00 61.98 61.04 3kr4 s VAL 224 Cb -0.16 -2.18 0.00 0.00 0.00 0.00 0.00 36.38 34.04 3kr4 s VAL 224 CO 0.07 0.51 0.06 -0.69 0.00 0.00 0.00 175.10 175.04 3kr4 s VAL 225 N 0.76 3.86 -0.54 2.92 1.01 -0.12 -0.57 120.40 127.72 3kr4 s VAL 225 Ca -0.06 -0.65 -0.28 0.00 0.00 0.00 0.00 61.98 61.00 3kr4 s VAL 225 Cb -0.15 -2.95 0.03 0.00 0.00 0.00 0.00 36.38 33.31 3kr4 s VAL 225 CO 0.01 0.15 1.13 -0.36 0.00 0.00 0.00 175.10 176.03 3kr4 s PHE 226 N 1.50 2.71 -0.27 5.22 0.40 0.17 -0.58 117.98 127.12 3kr4 s PHE 226 Ca 0.03 0.45 0.11 0.00 -0.60 0.00 0.00 56.93 56.93 3kr4 s PHE 226 Cb -0.17 -4.41 0.58 0.00 0.51 0.00 0.00 43.02 39.54 3kr4 s PHE 226 CO 0.01 -1.43 1.57 0.39 0.70 0.00 0.00 175.22 176.46 3kr4 n GLU 227 N 8.07 2.67 -4.45 0.44 1.02 -0.36 -4.66 120.64 123.36 3kr4 n GLU 227 Ca 0.09 -3.04 -0.22 0.00 -0.02 0.00 0.00 57.16 53.97 3kr4 n GLU 227 Cb 0.49 -1.95 -0.10 0.00 -0.02 0.00 0.00 31.44 29.85 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 -3.06 1.75 -0.17 -3.67 -4.36 -1.22 -4.44 121.20 106.03 3kr4 s ILE 228 Ca 0.47 -2.14 -0.16 0.00 -0.26 0.00 0.00 60.65 58.56 3kr4 s ILE 228 Cb 0.40 -2.51 -0.04 0.00 1.25 0.00 0.00 42.46 41.56 3kr4 s ILE 228 CO 0.07 -0.26 0.42 0.21 0.24 0.00 0.00 174.94 175.61 3kr4 s ASN 229 N -3.48 6.52 -0.01 4.36 3.84 -1.26 -4.99 114.94 119.91 3kr4 s ASN 229 Ca 0.30 0.61 0.00 0.00 0.21 0.00 0.00 52.86 53.99 3kr4 s ASN 229 Cb 0.04 -2.25 0.02 0.00 -0.55 0.00 0.00 41.25 38.51 3kr4 s ASN 229 CO 0.13 -0.04 0.01 0.68 -2.79 0.00 0.00 177.10 175.09 3kr4 s VAL 230 N 1.03 0.02 1.04 -5.21 -7.23 -1.26 -4.82 120.40 103.97 3kr4 s VAL 230 Ca 0.21 0.10 -0.16 0.00 -1.81 0.00 0.00 61.98 60.32 3kr4 s VAL 230 Cb -0.15 -0.09 0.21 0.00 0.56 0.00 0.00 36.38 36.91 3kr4 s VAL 230 CO 0.08 0.07 1.16 1.51 -0.31 0.00 0.00 175.10 177.61 3kr4 s ASP 231 N 0.61 2.37 0.18 4.85 3.84 -1.26 -4.78 116.67 122.48 3kr4 s ASP 231 Ca -0.05 0.72 -0.12 0.00 -0.00 0.00 0.00 52.55 53.09 3kr4 s ASP 231 Cb -0.08 -1.07 0.10 0.00 -1.38 0.00 0.00 42.92 40.49 3kr4 s ASP 231 CO -0.02 -3.24 1.80 0.11 -0.00 0.00 0.00 175.17 173.83 3kr4 h LYS 232 N -1.98 0.88 -0.65 2.11 1.57 -1.99 -1.48 116.57 115.03 3kr4 h LYS 232 Ca -0.48 -0.10 -0.03 0.00 -1.87 0.00 0.00 60.65 58.17 3kr4 h LYS 232 Cb 1.30 -0.17 -0.03 0.00 0.08 0.00 0.00 32.23 33.40 3kr4 h LYS 232 CO 0.46 0.66 0.29 -0.91 -0.57 0.00 0.00 179.45 179.38 3kr4 h ASN 233 N 0.86 0.85 0.49 0.86 2.35 -1.93 -1.39 115.58 117.67 3kr4 h ASN 233 Ca 0.22 -0.10 -0.19 0.00 -0.55 0.00 0.00 56.30 55.69 3kr4 h ASN 233 Cb 0.03 -0.22 -0.01 0.00 0.05 0.00 0.00 38.32 38.18 3kr4 h ASN 233 CO -0.04 0.73 -0.80 0.25 -1.65 0.00 0.00 177.43 175.92 3kr4 h LEU 234 N 0.92 0.29 -0.53 1.61 5.85 -1.83 -1.33 115.31 120.28 3kr4 h LEU 234 Ca 0.22 -0.21 -0.02 0.00 0.84 0.00 0.00 57.88 58.71 3kr4 h LEU 234 Cb 0.13 -0.09 -0.02 0.00 0.37 0.00 0.00 40.66 41.05 3kr4 h LEU 234 CO -0.03 0.98 0.24 0.15 -0.34 0.00 0.00 178.44 179.44 3kr4 h PHE 235 N 0.14 0.78 -0.59 1.25 3.57 -1.06 0.23 116.94 121.27 3kr4 h PHE 235 Ca -0.04 -0.05 -0.08 0.00 3.53 0.00 0.00 57.97 61.34 3kr4 h PHE 235 Cb 1.40 -0.24 -0.02 0.00 2.79 0.00 0.00 35.95 39.87 3kr4 h PHE 235 CO 0.03 0.62 0.07 -0.09 -2.23 0.00 0.00 178.31 176.71 3kr4 h ARG 236 N 0.72 0.98 -0.52 1.11 2.43 -1.21 -2.38 114.38 115.51 3kr4 h ARG 236 Ca 0.18 -0.26 -0.05 0.00 -0.81 0.00 0.00 59.98 59.04 3kr4 h ARG 236 Cb 0.14 -0.12 -0.02 0.00 -0.42 0.00 0.00 29.97 29.56 3kr4 h ARG 236 CO -0.02 0.92 0.12 0.35 -1.51 0.00 0.00 179.97 179.83 3kr4 h PHE 237 N 0.91 0.88 -0.30 2.20 3.57 -0.80 -0.68 116.94 122.74 3kr4 h PHE 237 Ca 0.18 -0.11 0.07 0.00 3.53 0.00 0.00 57.97 61.64 3kr4 h PHE 237 Cb 0.44 -0.25 -0.08 0.00 2.79 0.00 0.00 35.95 38.86 3kr4 h PHE 237 CO 0.03 0.78 -0.24 0.35 -2.23 0.00 0.00 178.31 177.00 3kr4 h PHE 238 N 0.73 -0.63 -0.19 0.41 3.57 -0.27 0.01 116.94 120.57 3kr4 h PHE 238 Ca 0.16 0.04 -0.04 0.00 3.53 0.00 0.00 57.97 61.67 3kr4 h PHE 238 Cb 0.35 0.32 -0.01 0.00 2.79 0.00 0.00 35.95 39.41 3kr4 h PHE 238 CO 0.02 -0.32 -0.03 -0.07 -2.23 0.00 0.00 178.31 175.69 3kr4 h LEU 239 N -0.22 0.35 -0.49 0.59 4.07 -1.05 0.72 115.31 119.28 3kr4 h LEU 239 Ca 0.16 -0.34 0.07 0.00 0.08 0.00 0.00 57.88 57.84 3kr4 h LEU 239 Cb 0.46 -0.10 -0.06 0.00 1.08 0.00 0.00 40.66 42.05 3kr4 h LEU 239 CO -0.43 0.62 0.17 -0.33 -1.08 0.00 0.00 178.44 177.39 3kr4 h GLU 240 N 0.09 0.33 -0.42 1.13 5.08 -1.04 0.24 114.58 119.98 3kr4 h GLU 240 Ca 0.05 -0.02 -0.15 0.00 -1.00 0.00 0.00 59.36 58.24 3kr4 h GLU 240 Cb 0.45 -0.07 -0.01 0.00 0.50 0.00 0.00 28.75 29.62 3kr4 h GLU 240 CO 0.02 0.22 -0.31 1.15 -1.00 0.00 0.00 179.01 179.08 3kr4 h THR 241 N 0.34 1.27 0.03 1.13 2.02 -0.88 -0.78 112.91 116.04 3kr4 h THR 241 Ca 0.24 -1.48 -0.00 0.00 0.77 0.00 0.00 66.41 65.94 3kr4 h THR 241 Cb 0.26 1.28 0.00 0.00 -1.74 0.00 0.00 68.15 67.94 3kr4 h THR 241 CO -0.25 0.50 -0.02 0.25 0.37 0.00 0.00 175.52 176.38 3kr4 h LEU 242 N 0.79 -0.04 -0.36 2.58 5.85 -0.43 -0.75 115.31 122.95 3kr4 h LEU 242 Ca 0.08 -0.08 0.04 0.00 0.84 0.00 0.00 57.88 58.76 3kr4 h LEU 242 Cb 0.90 0.01 -0.04 0.00 0.37 0.00 0.00 40.66 41.90 3kr4 h LEU 242 CO 0.08 0.06 0.12 -0.26 -0.34 0.00 0.00 178.44 178.11 3kr4 h PHE 243 N -0.13 0.22 -0.25 1.25 0.04 -0.48 -1.27 116.94 116.32 3kr4 h PHE 243 Ca -0.00 0.02 -0.12 0.00 2.80 0.00 0.00 57.97 60.67 3kr4 h PHE 243 Cb 0.12 -0.05 -0.00 0.00 2.20 0.00 0.00 35.95 38.22 3kr4 h PHE 243 CO -0.05 0.09 -0.30 -0.92 -0.60 0.00 0.00 178.31 176.53 3kr4 h TYR 244 N 0.27 0.78 -0.08 -0.55 3.20 -1.08 -2.54 116.97 116.97 3kr4 h TYR 244 Ca 0.17 -0.25 -0.11 0.00 3.14 0.00 0.00 58.73 61.68 3kr4 h TYR 244 Cb 0.14 -0.16 -0.01 0.00 1.54 0.00 0.00 36.73 38.24 3kr4 h TYR 244 CO -0.15 0.98 -0.44 0.93 -1.64 0.00 0.00 178.16 177.84 3kr4 h GLU 245 N 0.35 0.18 -0.02 1.82 4.39 -1.08 -3.07 114.58 117.14 3kr4 h GLU 245 Ca 0.03 -0.09 -0.14 0.00 0.34 0.00 0.00 59.36 59.50 3kr4 h GLU 245 Cb 0.87 0.00 -0.02 0.00 -0.10 0.00 0.00 28.75 29.51 3kr4 h GLU 245 CO 0.07 0.59 -0.65 -0.92 -1.16 0.00 0.00 179.01 176.95 3kr4 h TYR 246 N 0.15 0.14 -3.39 4.33 3.20 -1.19 -3.44 116.97 116.78 3kr4 h TYR 246 Ca 0.01 -0.06 -0.52 0.00 3.14 0.00 0.00 58.73 61.30 3kr4 h TYR 246 Cb 0.85 -0.02 0.01 0.00 1.54 0.00 0.00 36.73 39.10 3kr4 h TYR 246 CO 0.01 0.72 0.54 1.41 -1.64 0.00 0.00 178.16 179.21 3kr4 s MET 247 N -3.60 4.49 -0.15 1.82 1.75 -0.96 -5.01 119.30 117.64 3kr4 s MET 247 Ca -0.02 1.80 -0.01 0.00 -1.25 0.00 0.00 55.69 56.22 3kr4 s MET 247 Cb 0.12 -3.29 -0.01 0.00 2.84 0.00 0.00 34.83 34.49 3kr4 s MET 247 CO 0.78 -0.12 -0.12 0.99 -0.65 0.00 0.00 175.02 175.90 3kr4 s THR 248 N 0.33 2.99 -0.65 10.11 2.01 -1.26 -4.97 115.64 124.20 3kr4 s THR 248 Ca 0.54 -0.67 -0.24 0.00 0.31 0.00 0.00 61.69 61.64 3kr4 s THR 248 Cb -0.31 -2.27 0.06 0.00 0.01 0.00 0.00 72.50 69.99 3kr4 s THR 248 CO 0.33 0.51 1.02 -0.62 -0.69 0.00 0.00 174.62 175.17 3kr4 s ASP 249 N 0.65 6.20 -0.20 3.53 -1.08 -1.26 -4.89 116.67 119.62 3kr4 s ASP 249 Ca -0.07 -0.77 0.15 0.00 -0.52 0.00 0.00 52.55 51.34 3kr4 s ASP 249 Cb -0.15 -2.45 0.67 0.00 -1.46 0.00 0.00 42.92 39.53 3kr4 s ASP 249 CO 0.02 -1.47 1.58 -0.62 0.52 0.00 0.00 175.17 175.20 3kr4 n GLU 250 N 7.95 3.84 0.26 4.34 1.02 -1.26 -4.70 120.64 132.09 3kr4 n GLU 250 Ca -0.02 -2.99 0.09 0.00 -0.02 0.00 0.00 57.16 54.22 3kr4 n GLU 250 Cb 0.46 -2.04 0.67 0.00 -0.02 0.00 0.00 31.44 30.51 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 2.84 0.00 -0.32 3.49 3.08 -1.98 -2.23 114.38 119.25 3kr4 h ARG 251 Ca 0.00 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.05 3kr4 h ARG 251 Cb 1.69 0.00 0.00 0.00 0.08 0.00 0.00 29.97 31.74 3kr4 h ARG 251 CO 0.35 0.00 0.00 1.19 -1.07 0.00 0.00 179.97 180.44 3kr4 n PHE 252 N -4.47 0.42 -2.80 3.04 3.01 -1.26 -4.92 117.46 110.48 3kr4 n PHE 252 Ca -0.03 -0.34 -0.40 0.00 1.01 0.00 0.00 57.45 57.69 3kr4 n PHE 252 Cb 0.10 -0.01 -0.06 0.00 -0.01 0.00 0.00 39.48 39.50 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 -1.07 4.79 0.02 -1.08 -0.14 -0.84 -4.97 119.74 116.44 3kr4 s LYS 253 Ca 0.27 1.41 0.00 0.00 -1.36 0.00 0.00 55.97 56.29 3kr4 s LYS 253 Cb 0.15 -3.27 0.00 0.00 -1.68 0.00 0.00 37.83 33.03 3kr4 s LYS 253 CO 0.20 0.53 0.00 0.45 -0.76 0.00 0.00 175.35 175.77 3kr4 n SER 254 N 1.49 0.04 0.05 2.83 2.88 -1.26 -4.81 113.62 114.83 3kr4 n SER 254 Ca -0.03 0.03 0.13 0.00 -1.33 0.00 0.00 58.87 57.67 3kr4 n SER 254 Cb 0.47 0.01 0.34 0.00 -0.75 0.00 0.00 64.21 64.28 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 -2.60 0.27 -1.65 2.46 -2.24 -1.26 -4.30 114.28 104.96 3kr4 n THR 255 Ca 0.00 -0.16 -0.04 0.00 -2.27 0.00 0.00 64.05 61.58 3kr4 n THR 255 Cb 0.00 -0.24 0.16 0.00 -2.10 0.00 0.00 70.33 68.15 3kr4 n THR 255 CO 0.00 0.00 0.00 0.47 -0.57 0.00 0.00 175.07 174.97 3kr4 n ASP 256 N -1.90 2.72 -4.75 3.42 9.92 -1.26 -5.05 116.55 119.64 3kr4 n ASP 256 Ca 0.05 -3.85 -0.37 0.00 -0.53 0.00 0.00 54.79 50.09 3kr4 n ASP 256 Cb 0.40 -0.53 0.03 0.00 -0.64 0.00 0.00 41.12 40.38 3kr4 n ASP 256 CO 0.00 0.00 0.00 -0.54 0.13 0.00 0.00 177.20 176.79 3kr4 s LYS 257 N -3.34 3.21 -0.53 -1.24 1.02 -1.26 -4.94 119.74 112.66 3kr4 s LYS 257 Ca 0.43 2.03 -0.28 0.00 0.02 0.00 0.00 55.97 58.17 3kr4 s LYS 257 Cb 0.39 -2.20 0.01 0.00 -0.52 0.00 0.00 37.83 35.52 3kr4 s LYS 257 CO -0.03 -1.07 1.41 1.21 -0.92 0.00 0.00 175.35 175.95 3kr4 s ASN 258 N -1.21 6.17 0.00 2.83 3.84 -1.26 -4.86 114.94 120.44 3kr4 s ASN 258 Ca 0.72 0.40 0.10 0.00 0.21 0.00 0.00 52.86 54.29 3kr4 s ASN 258 Cb -0.35 -2.54 0.43 0.00 -0.55 0.00 0.00 41.25 38.23 3kr4 s ASN 258 CO 0.41 -1.65 1.31 0.55 -2.79 0.00 0.00 177.10 174.93 3kr4 n VAL 259 N 6.91 1.27 0.38 -5.21 3.14 -1.26 -2.68 118.33 120.88 3kr4 n VAL 259 Ca 0.13 0.32 0.05 0.00 -2.96 0.00 0.00 64.34 61.89 3kr4 n VAL 259 Cb 0.49 -1.15 -0.07 0.00 -1.06 0.00 0.00 33.84 32.05 3kr4 n VAL 259 CO 0.00 0.00 0.00 -0.46 -6.46 0.00 0.00 176.83 169.91 3kr4 n ASN 260 N -1.48 1.03 -4.64 6.55 0.23 -1.26 -4.96 115.26 110.73 3kr4 n ASN 260 Ca 0.03 -0.55 -0.42 0.00 -0.53 0.00 0.00 54.58 53.10 3kr4 n ASN 260 Cb 0.11 1.14 -0.03 0.00 -2.08 0.00 0.00 39.78 38.93 3kr4 n ASN 260 CO 0.00 0.00 0.00 -0.04 -0.93 0.00 0.00 177.26 176.29 3kr4 s MET 261 N -2.26 3.83 0.02 -3.83 1.00 -1.09 -4.90 119.30 112.06 3kr4 s MET 261 Ca 0.02 2.34 0.04 0.00 0.00 0.00 0.00 55.69 58.10 3kr4 s MET 261 Cb 0.08 -4.20 -0.02 0.00 0.00 0.00 0.00 34.83 30.69 3kr4 s MET 261 CO 0.46 -1.31 -0.13 -1.21 0.00 0.00 0.00 175.02 172.84 3kr4 s GLU 262 N 5.00 0.95 0.04 2.03 8.01 -1.26 -5.08 118.70 128.38 3kr4 s GLU 262 Ca 0.90 -0.61 0.02 0.00 0.01 0.00 0.00 54.97 55.29 3kr4 s GLU 262 Cb -0.38 -0.93 -0.04 0.00 -4.31 0.00 0.00 34.13 28.47 3kr4 s GLU 262 CO 0.38 0.24 0.02 0.71 0.01 0.00 0.00 175.26 176.63 3kr4 s TYR 263 N -0.61 3.10 0.74 1.61 2.02 -1.26 -4.84 117.35 118.10 3kr4 s TYR 263 Ca 0.03 0.07 -0.16 0.00 -0.37 0.00 0.00 57.07 56.64 3kr4 s TYR 263 Cb -0.06 -1.63 0.01 0.00 -0.40 0.00 0.00 41.96 39.87 3kr4 s TYR 263 CO 0.00 0.49 0.97 0.44 -1.57 0.00 0.00 175.55 175.88 3kr4 n ILE 264 N 0.99 2.62 0.54 2.71 -5.35 -1.25 -4.87 119.36 114.76 3kr4 n ILE 264 Ca -0.12 -0.35 0.06 0.00 -0.27 0.00 0.00 62.75 62.07 3kr4 n ILE 264 Cb 0.52 -1.09 -0.08 0.00 -1.74 0.00 0.00 39.64 37.25 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 -1.98 2.27 -3.84 6.28 4.76 0.48 -4.64 118.16 121.48 3kr4 n LYS 265 Ca 0.13 -0.02 -0.13 0.00 -2.87 0.00 0.00 58.31 55.42 3kr4 n LYS 265 Cb 0.50 -1.16 -0.14 0.00 -1.84 0.00 0.00 35.03 32.38 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 -2.36 -0.01 -0.18 2.13 3.76 -0.99 -0.85 115.29 116.78 3kr4 s HIS 266 Ca 0.04 0.07 0.01 0.00 -0.15 0.00 0.00 55.06 55.03 3kr4 s HIS 266 Cb 0.10 -0.05 0.03 0.00 1.11 0.00 0.00 32.58 33.77 3kr4 s HIS 266 CO 0.55 -0.03 -0.14 -1.17 -0.85 0.00 0.00 174.74 173.10 3kr4 s LEU 267 N 0.27 2.17 -0.13 0.89 2.96 0.36 -1.46 118.68 123.74 3kr4 s LEU 267 Ca -0.02 -0.75 -0.07 0.00 -0.22 0.00 0.00 54.13 53.06 3kr4 s LEU 267 Cb -0.03 -1.31 -0.04 0.00 0.50 0.00 0.00 46.19 45.31 3kr4 s LEU 267 CO -0.01 -0.08 0.14 -0.83 -1.32 0.00 0.00 176.35 174.25 3kr4 s GLY 268 N 1.37 2.14 -0.06 7.98 0.00 0.37 -0.90 107.32 118.22 3kr4 s GLY 268 Ca 0.02 -0.65 0.02 0.00 0.00 0.00 0.00 44.72 44.10 3kr4 s GLY 268 CO -0.10 -0.32 -0.10 0.14 0.00 0.00 0.00 173.10 172.72 3kr4 s VAL 269 N -0.86 0.97 -0.15 1.40 1.01 0.24 -0.02 120.40 122.99 3kr4 s VAL 269 Ca 0.14 -0.37 -0.01 0.00 0.00 0.00 0.00 61.98 61.74 3kr4 s VAL 269 Cb -0.12 -0.91 -0.01 0.00 0.00 0.00 0.00 36.38 35.33 3kr4 s VAL 269 CO 0.03 0.32 -0.11 -0.31 0.00 0.00 0.00 175.10 175.03 3kr4 s TYR 270 N 0.83 2.85 0.02 5.22 1.51 0.26 -0.11 117.35 127.93 3kr4 s TYR 270 Ca -0.12 -0.71 -0.19 0.00 -1.01 0.00 0.00 57.07 55.04 3kr4 s TYR 270 Cb -0.15 -1.90 0.04 0.00 -0.11 0.00 0.00 41.96 39.84 3kr4 s TYR 270 CO 0.02 -0.28 0.43 -1.50 -1.11 0.00 0.00 175.55 173.11 3kr4 s ILE 271 N 0.56 0.05 0.43 2.71 2.07 -0.93 -0.66 121.20 125.43 3kr4 s ILE 271 Ca -0.07 -0.39 -0.24 0.00 -1.41 0.00 0.00 60.65 58.53 3kr4 s ILE 271 Cb -0.15 -0.88 -0.08 0.00 0.13 0.00 0.00 42.46 41.48 3kr4 s ILE 271 CO 0.03 -0.22 1.18 0.21 -1.91 0.00 0.00 174.94 174.23 3kr4 s ASN 272 N -1.75 6.31 -1.33 4.50 2.47 -1.26 -1.79 114.94 122.09 3kr4 s ASN 272 Ca -0.08 2.35 -0.02 0.00 0.42 0.00 0.00 52.86 55.53 3kr4 s ASN 272 Cb -0.02 -2.61 0.01 0.00 -1.45 0.00 0.00 41.25 37.18 3kr4 s ASN 272 CO 0.01 -0.83 0.74 0.59 -3.72 0.00 0.00 177.10 173.89 3kr4 n ASN 273 N -0.24 -1.65 -0.29 -4.21 3.02 -1.26 -4.89 115.26 105.74 3kr4 n ASN 273 Ca 0.06 -0.81 0.10 0.00 -0.03 0.00 0.00 54.58 53.90 3kr4 n ASN 273 Cb 0.47 -4.05 0.26 0.00 -0.61 0.00 0.00 39.78 35.85 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 0.88 1.31 -0.43 5.41 0.00 -1.84 -2.33 119.26 122.26 3kr4 h ALA 274 Ca -0.61 0.14 0.12 0.00 0.00 0.00 0.00 54.91 54.56 3kr4 h ALA 274 Cb 1.36 0.12 -0.02 0.00 0.00 0.00 0.00 17.79 19.25 3kr4 h ALA 274 CO 0.58 -0.27 0.30 -0.44 0.00 0.00 0.00 179.25 179.42 3kr4 h ASP 275 N 0.44 0.04 1.35 0.00 3.32 -1.93 0.11 116.42 119.76 3kr4 h ASP 275 Ca 0.51 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.56 3kr4 h ASP 275 Cb 0.88 -0.01 0.00 0.00 0.22 0.00 0.00 39.33 40.43 3kr4 h ASP 275 CO -0.48 0.02 -0.05 0.35 -1.72 0.00 0.00 179.24 177.37 3kr4 n THR 276 N -4.42 0.48 0.19 0.35 -2.24 -0.87 -3.40 114.28 104.37 3kr4 n THR 276 Ca 0.07 -0.24 0.11 0.00 -2.27 0.00 0.00 64.05 61.72 3kr4 n THR 276 Cb 0.47 -0.53 -0.09 0.00 -2.10 0.00 0.00 70.33 68.08 3kr4 n THR 276 CO 0.00 0.00 0.00 -1.22 -0.57 0.00 0.00 175.07 173.28 3kr4 n TYR 277 N -2.13 0.27 -0.36 4.78 4.01 0.32 -4.42 117.16 119.63 3kr4 n TYR 277 Ca 0.06 0.08 0.02 0.00 -0.16 0.00 0.00 57.90 57.89 3kr4 n TYR 277 Cb 0.42 -0.56 0.16 0.00 -0.31 0.00 0.00 39.34 39.05 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 1.14 -0.31 -0.72 1.57 -1.43 -0.58 116.57 116.25 3kr4 h LYS 278 Ca 0.00 -0.07 0.09 0.00 -1.87 0.00 0.00 60.65 58.80 3kr4 h LYS 278 Cb 0.91 -0.26 -0.01 0.00 0.08 0.00 0.00 32.23 32.95 3kr4 h LYS 278 CO 0.00 0.76 0.23 0.93 -0.57 0.00 0.00 179.45 180.80 3kr4 h GLU 279 N 1.18 0.00 0.00 3.15 5.08 -1.78 -2.30 114.58 119.90 3kr4 h GLU 279 Ca 0.42 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.78 3kr4 h GLU 279 Cb 0.13 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.38 3kr4 h GLU 279 CO -0.16 0.00 0.00 0.93 -1.00 0.00 0.00 179.01 178.78 3kr4 h GLU 280 N 0.00 0.00 0.36 2.33 4.39 -1.37 -3.32 114.58 116.96 3kr4 h GLU 280 Ca 0.15 0.00 -0.02 0.00 0.34 0.00 0.00 59.36 59.83 3kr4 h GLU 280 Cb 0.61 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.27 3kr4 h GLU 280 CO -0.00 0.00 -0.17 0.28 -1.16 0.00 0.00 179.01 177.96 3kr4 h VAL 281 N 0.00 0.64 0.00 3.13 2.07 -1.50 0.60 116.25 121.20 3kr4 h VAL 281 Ca 0.00 -0.43 -0.07 0.00 0.82 0.00 0.00 66.70 67.02 3kr4 h VAL 281 Cb 0.64 0.86 -0.01 0.00 -1.52 0.00 0.00 31.29 31.26 3kr4 h VAL 281 CO 0.00 0.08 -0.32 -0.33 0.02 0.00 0.00 177.57 177.02 3kr4 h GLU 282 N -0.73 0.00 -0.31 1.57 4.39 -1.77 -1.77 114.58 115.96 3kr4 h GLU 282 Ca -0.05 0.00 -0.01 0.00 0.34 0.00 0.00 59.36 59.64 3kr4 h GLU 282 Cb 0.50 0.00 -0.01 0.00 -0.10 0.00 0.00 28.75 29.14 3kr4 h GLU 282 CO 0.08 0.32 0.17 -0.22 -1.16 0.00 0.00 179.01 178.21 3kr4 h LYS 283 N 0.00 0.44 -0.77 2.33 3.64 -1.64 -1.55 116.57 119.02 3kr4 h LYS 283 Ca -0.00 -0.05 0.10 0.00 -1.27 0.00 0.00 60.65 59.43 3kr4 h LYS 283 Cb 1.05 -0.09 -0.08 0.00 -0.41 0.00 0.00 32.23 32.71 3kr4 h LYS 283 CO 0.04 0.37 0.40 0.00 -2.27 0.00 0.00 179.45 177.99 3kr4 h ALA 284 N 1.04 1.09 -0.62 5.00 0.00 -0.59 -0.11 119.26 125.07 3kr4 h ALA 284 Ca 0.11 0.05 -0.07 0.00 0.00 0.00 0.00 54.91 55.01 3kr4 h ALA 284 Cb 0.06 -0.06 -0.02 0.00 0.00 0.00 0.00 17.79 17.76 3kr4 h ALA 284 CO -0.02 -0.01 0.13 -0.09 0.00 0.00 0.00 179.25 179.26 3kr4 h ARG 285 N 0.66 1.01 -0.10 0.00 2.43 -1.08 0.32 114.38 117.61 3kr4 h ARG 285 Ca 0.38 -0.25 -0.00 0.00 -0.81 0.00 0.00 59.98 59.30 3kr4 h ARG 285 Cb 0.42 -0.13 -0.00 0.00 -0.42 0.00 0.00 29.97 29.84 3kr4 h ARG 285 CO -0.28 0.93 0.06 0.28 -1.51 0.00 0.00 179.97 179.44 3kr4 h VAL 286 N 0.92 1.06 -0.53 0.20 2.07 -0.96 -1.63 116.25 117.38 3kr4 h VAL 286 Ca 0.19 -0.15 -0.07 0.00 0.82 0.00 0.00 66.70 67.49 3kr4 h VAL 286 Cb 0.39 0.98 -0.02 0.00 -1.52 0.00 0.00 31.29 31.11 3kr4 h VAL 286 CO 0.01 0.05 0.03 1.88 0.02 0.00 0.00 177.57 179.56 3kr4 h TYR 287 N 0.10 0.93 -0.23 1.57 -1.99 -0.84 -0.72 116.97 115.79 3kr4 h TYR 287 Ca 0.04 -0.13 0.02 0.00 2.00 0.00 0.00 58.73 60.66 3kr4 h TYR 287 Cb 0.03 -0.26 -0.02 0.00 2.00 0.00 0.00 36.73 38.48 3kr4 h TYR 287 CO -0.06 0.83 0.09 -0.92 -0.00 0.00 0.00 178.16 178.11 3kr4 h TYR 288 N 0.82 0.16 -0.34 4.88 3.20 -0.27 -2.18 116.97 123.24 3kr4 h TYR 288 Ca 0.16 0.01 -0.05 0.00 3.14 0.00 0.00 58.73 62.00 3kr4 h TYR 288 Cb 0.44 -0.04 -0.01 0.00 1.54 0.00 0.00 36.73 38.66 3kr4 h TYR 288 CO 0.03 0.08 0.03 0.35 -1.64 0.00 0.00 178.16 177.01 3kr4 h PHE 289 N 0.20 0.62 -0.75 -3.82 3.57 -0.61 0.30 116.94 116.45 3kr4 h PHE 289 Ca 0.10 -0.09 0.15 0.00 3.53 0.00 0.00 57.97 61.66 3kr4 h PHE 289 Cb 0.05 -0.17 -0.10 0.00 2.79 0.00 0.00 35.95 38.53 3kr4 h PHE 289 CO -0.11 0.66 0.26 0.78 -2.23 0.00 0.00 178.31 177.67 3kr4 h GLY 290 N 0.40 1.12 0.83 2.40 0.00 -1.13 0.35 103.07 107.04 3kr4 h GLY 290 Ca 0.10 -0.11 -0.08 0.00 0.00 0.00 0.00 47.33 47.24 3kr4 h GLY 290 CO 0.01 -0.15 -0.21 -0.84 0.00 0.00 0.00 176.54 175.36 3kr4 h THR 291 N 0.38 1.33 -0.39 4.70 2.02 -0.93 -1.62 112.91 118.40 3kr4 h THR 291 Ca 0.42 -1.38 -0.12 0.00 0.77 0.00 0.00 66.41 66.10 3kr4 h THR 291 Cb 0.68 1.78 -0.01 0.00 -1.74 0.00 0.00 68.15 68.86 3kr4 h THR 291 CO -0.45 0.42 -0.25 0.22 0.37 0.00 0.00 175.52 175.83 3kr4 h TYR 292 N 0.15 0.92 -0.05 3.16 3.20 0.08 -0.66 116.97 123.78 3kr4 h TYR 292 Ca 0.03 -0.22 0.02 0.00 3.14 0.00 0.00 58.73 61.69 3kr4 h TYR 292 Cb 0.75 -0.22 -0.02 0.00 1.54 0.00 0.00 36.73 38.79 3kr4 h TYR 292 CO 0.08 0.97 -0.07 -0.92 -1.64 0.00 0.00 178.16 176.58 3kr4 h TYR 293 N 0.69 -0.17 -0.52 -3.82 3.20 -0.26 -0.04 116.97 116.05 3kr4 h TYR 293 Ca 0.09 0.01 0.07 0.00 3.14 0.00 0.00 58.73 62.04 3kr4 h TYR 293 Cb 0.78 0.08 -0.06 0.00 1.54 0.00 0.00 36.73 39.08 3kr4 h TYR 293 CO 0.04 -0.11 0.20 0.00 -1.64 0.00 0.00 178.16 176.65 3kr4 h ALA 294 N 0.94 0.65 -0.60 1.82 0.00 -1.13 -2.19 119.26 118.75 3kr4 h ALA 294 Ca 0.05 0.06 0.09 0.00 0.00 0.00 0.00 54.91 55.11 3kr4 h ALA 294 Cb 0.16 0.03 -0.07 0.00 0.00 0.00 0.00 17.79 17.91 3kr4 h ALA 294 CO -0.11 -0.19 0.22 1.03 0.00 0.00 0.00 179.25 180.20 3kr4 h SER 295 N 0.39 0.21 -0.40 0.00 0.87 -0.74 0.11 113.55 113.98 3kr4 h SER 295 Ca 0.25 0.08 0.01 0.00 -1.23 0.00 0.00 61.79 60.90 3kr4 h SER 295 Cb 0.26 0.06 -0.02 0.00 -0.44 0.00 0.00 62.40 62.26 3kr4 h SER 295 CO -0.25 0.13 0.26 1.56 -0.53 0.00 0.00 176.83 178.00 3kr4 h GLN 296 N 0.40 0.51 -0.25 2.24 4.20 -0.52 0.70 115.11 122.39 3kr4 h GLN 296 Ca 0.30 -0.03 0.01 0.00 0.06 0.00 0.00 58.65 58.99 3kr4 h GLN 296 Cb 0.37 -0.11 -0.01 0.00 0.30 0.00 0.00 27.48 28.02 3kr4 h GLN 296 CO -0.30 0.34 0.15 -0.07 -0.67 0.00 0.00 178.83 178.27 3kr4 h LEU 297 N 0.52 0.25 0.03 1.46 3.38 -0.96 -1.47 115.31 118.53 3kr4 h LEU 297 Ca 0.15 -0.00 -0.00 0.00 0.09 0.00 0.00 57.88 58.11 3kr4 h LEU 297 Cb -0.05 -0.06 0.00 0.00 0.09 0.00 0.00 40.66 40.65 3kr4 h LEU 297 CO -0.04 0.19 -0.02 0.40 0.09 0.00 0.00 178.44 179.06 3kr4 h ILE 298 N 0.31 1.09 -0.24 1.22 2.04 -0.51 -3.14 117.51 118.28 3kr4 h ILE 298 Ca 0.09 -0.39 -0.03 0.00 1.00 0.00 0.00 64.86 65.53 3kr4 h ILE 298 Cb -0.02 1.35 -0.01 0.00 -0.74 0.00 0.00 36.82 37.40 3kr4 h ILE 298 CO -0.03 0.10 -0.00 0.00 0.00 0.00 0.00 178.15 178.21 3kr4 h ALA 299 N 0.75 1.56 -2.01 1.87 0.00 -0.88 -3.41 119.26 117.14 3kr4 h ALA 299 Ca -0.00 -0.15 -0.63 0.00 0.00 0.00 0.00 54.91 54.13 3kr4 h ALA 299 Cb 0.20 -0.11 0.03 0.00 0.00 0.00 0.00 17.79 17.91 3kr4 h ALA 299 CO 0.01 0.32 0.95 0.00 0.00 0.00 0.00 179.25 180.53 3kr4 n ALA 300 N -2.49 0.74 -1.20 0.00 0.00 -0.56 -4.94 120.51 112.06 3kr4 n ALA 300 Ca 0.00 0.36 -0.29 0.00 0.00 0.00 0.00 53.44 53.52 3kr4 n ALA 300 Cb 0.20 -2.39 0.17 0.00 0.00 0.00 0.00 19.45 17.43 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 2.88 0.49 0.56 0.00 0.02 -1.26 -4.62 135.00 133.08 3kr4 s PRO 301 Ca 0.89 0.50 0.33 0.00 0.02 0.00 0.00 61.00 62.74 3kr4 s PRO 301 Cb -0.76 -1.75 1.64 0.00 0.02 0.00 0.00 34.50 33.66 3kr4 s PRO 301 CO 0.49 -2.69 2.11 0.77 -0.33 0.00 0.00 177.00 177.35 3kr4 h SER 302 N -1.86 0.00 1.56 2.53 0.02 -1.81 0.21 113.55 114.19 3kr4 h SER 302 Ca -0.54 0.00 -0.03 0.00 -0.84 0.00 0.00 61.79 60.37 3kr4 h SER 302 Cb 1.33 0.00 -0.00 0.00 0.14 0.00 0.00 62.40 63.86 3kr4 h SER 302 CO 0.58 0.06 -0.16 -0.55 -1.14 0.00 0.00 176.83 175.62 3kr4 h ASN 303 N 0.00 0.00 0.08 3.07 -1.07 -1.94 -3.31 115.58 112.41 3kr4 h ASN 303 Ca -0.00 0.00 -0.37 0.00 0.07 0.00 0.00 56.30 56.00 3kr4 h ASN 303 Cb 0.33 0.00 -0.03 0.00 -2.07 0.00 0.00 38.32 36.54 3kr4 h ASN 303 CO 0.01 0.16 -2.12 -1.22 0.07 0.00 0.00 177.43 174.33 3kr4 n TYR 304 N -3.18 0.85 -3.62 4.14 4.01 -0.19 -4.41 117.16 114.76 3kr4 n TYR 304 Ca 0.02 0.19 -0.39 0.00 -0.16 0.00 0.00 57.90 57.56 3kr4 n TYR 304 Cb 0.53 -1.11 -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 1.59 2.25 0.32 0.00 2.20 -1.26 -4.37 114.94 115.67 3kr4 s ASN 306 Ca 0.13 -1.47 0.03 0.00 -0.94 0.00 0.00 52.86 50.60 3kr4 s ASN 306 Cb -0.21 0.16 0.61 0.00 -2.00 0.00 0.00 41.25 39.81 3kr4 s ASN 306 CO -0.04 -0.74 1.91 -0.65 -2.94 0.00 0.00 177.10 174.65 3kr4 h PRO 307 N 2.07 0.90 0.15 3.55 0.11 -1.87 -0.45 132.00 136.46 3kr4 h PRO 307 Ca -0.38 -0.05 -0.01 0.00 0.11 0.00 0.00 66.00 65.66 3kr4 h PRO 307 Cb 1.25 -0.20 0.00 0.00 0.11 0.00 0.00 31.00 32.16 3kr4 h PRO 307 CO 0.64 0.60 -0.07 0.28 -0.21 0.00 0.00 178.00 179.23 3kr4 h VAL 308 N 0.93 0.98 -0.03 3.15 2.07 -1.94 -2.24 116.25 119.16 3kr4 h VAL 308 Ca 0.38 -0.72 -0.07 0.00 0.82 0.00 0.00 66.70 67.11 3kr4 h VAL 308 Cb 0.28 1.41 -0.01 0.00 -1.52 0.00 0.00 31.29 31.46 3kr4 h VAL 308 CO -0.15 0.16 -0.32 0.77 0.02 0.00 0.00 177.57 178.06 3kr4 h SER 309 N -0.56 0.06 -0.15 0.57 4.64 -1.76 -0.86 113.55 115.49 3kr4 h SER 309 Ca -0.02 -0.02 -0.13 0.00 -0.47 0.00 0.00 61.79 61.16 3kr4 h SER 309 Cb 0.43 -0.02 0.00 0.00 -0.31 0.00 0.00 62.40 62.51 3kr4 h SER 309 CO 0.03 0.38 -0.40 0.25 -0.87 0.00 0.00 176.83 176.23 3kr4 h LEU 310 N 0.05 0.61 -0.98 5.97 5.85 -1.15 -0.90 115.31 124.75 3kr4 h LEU 310 Ca 0.01 -0.58 -0.10 0.00 0.84 0.00 0.00 57.88 58.05 3kr4 h LEU 310 Cb 0.60 -0.18 -0.01 0.00 0.37 0.00 0.00 40.66 41.44 3kr4 h LEU 310 CO 0.04 1.08 -0.29 0.77 -0.34 0.00 0.00 178.44 179.70 3kr4 h SER 311 N 0.16 0.39 -0.79 1.25 4.64 -1.30 -1.20 113.55 116.71 3kr4 h SER 311 Ca -0.01 -0.14 -0.03 0.00 -0.47 0.00 0.00 61.79 61.15 3kr4 h SER 311 Cb 1.01 -0.11 -0.04 0.00 -0.31 0.00 0.00 62.40 62.96 3kr4 h SER 311 CO 0.09 0.67 0.37 0.78 -0.87 0.00 0.00 176.83 177.86 3kr4 h ASN 312 N 0.34 1.04 -0.49 4.97 2.35 -1.05 -1.92 115.58 120.81 3kr4 h ASN 312 Ca 0.05 -0.14 -0.03 0.00 -0.55 0.00 0.00 56.30 55.63 3kr4 h ASN 312 Cb 0.69 -0.27 -0.02 0.00 0.05 0.00 0.00 38.32 38.77 3kr4 h ASN 312 CO 0.05 0.89 0.21 0.00 -1.65 0.00 0.00 177.43 176.93 3kr4 h ALA 313 N 1.19 0.64 -0.67 -0.83 0.00 -0.83 -2.16 119.26 116.61 3kr4 h ALA 313 Ca 0.27 -0.14 0.07 0.00 0.00 0.00 0.00 54.91 55.10 3kr4 h ALA 313 Cb 0.14 -0.19 -0.06 0.00 0.00 0.00 0.00 17.79 17.68 3kr4 h ALA 313 CO -0.03 0.24 0.36 0.00 0.00 0.00 0.00 179.25 179.81 3kr4 h ALA 314 N 1.05 0.90 -0.58 0.00 0.00 -1.06 -0.71 119.26 118.86 3kr4 h ALA 314 Ca 0.17 0.03 0.02 0.00 0.00 0.00 0.00 54.91 55.12 3kr4 h ALA 314 Cb 0.18 -0.10 -0.04 0.00 0.00 0.00 0.00 17.79 17.84 3kr4 h ALA 314 CO -0.02 0.01 0.36 0.28 0.00 0.00 0.00 179.25 179.88 3kr4 h VAL 315 N 0.65 1.09 -0.56 0.00 2.07 -1.15 -0.64 116.25 117.69 3kr4 h VAL 315 Ca 0.31 -0.25 -0.05 0.00 0.82 0.00 0.00 66.70 67.54 3kr4 h VAL 315 Cb 0.24 0.31 -0.02 0.00 -1.52 0.00 0.00 31.29 30.29 3kr4 h VAL 315 CO -0.21 0.13 0.17 -0.08 0.02 0.00 0.00 177.57 177.61 3kr4 h GLU 316 N 0.72 0.88 0.10 1.57 4.81 -1.05 0.37 114.58 121.98 3kr4 h GLU 316 Ca 0.23 -0.19 0.02 0.00 -0.13 0.00 0.00 59.36 59.28 3kr4 h GLU 316 Cb -0.01 -0.13 -0.03 0.00 0.63 0.00 0.00 28.75 29.21 3kr4 h GLU 316 CO -0.08 0.80 -0.23 1.25 -0.73 0.00 0.00 179.01 180.01 3kr4 h LEU 317 N 0.79 -0.65 -0.67 1.64 5.85 -0.98 -0.58 115.31 120.71 3kr4 h LEU 317 Ca 0.18 0.08 0.04 0.00 0.84 0.00 0.00 57.88 59.02 3kr4 h LEU 317 Cb 0.29 0.25 -0.05 0.00 0.37 0.00 0.00 40.66 41.52 3kr4 h LEU 317 CO -0.01 -0.32 0.40 0.00 -0.34 0.00 0.00 178.44 178.18 3kr4 h ALA 318 N 0.36 0.88 -0.68 1.25 0.00 -0.65 -1.22 119.26 119.19 3kr4 h ALA 318 Ca 0.03 -0.01 0.03 0.00 0.00 0.00 0.00 54.91 54.96 3kr4 h ALA 318 Cb 0.45 -0.18 -0.04 0.00 0.00 0.00 0.00 17.79 18.01 3kr4 h ALA 318 CO -0.14 0.14 0.42 1.96 0.00 0.00 0.00 179.25 181.63 3kr4 h GLN 319 N 0.77 0.80 -0.22 0.00 4.20 -0.82 0.28 115.11 120.12 3kr4 h GLN 319 Ca 0.28 -0.05 -0.08 0.00 0.06 0.00 0.00 58.65 58.86 3kr4 h GLN 319 Cb 0.07 -0.18 -0.01 0.00 0.30 0.00 0.00 27.48 27.66 3kr4 h GLN 319 CO -0.13 0.53 -0.21 0.87 -0.67 0.00 0.00 178.83 179.22 3kr4 h LYS 320 N 0.83 0.39 -0.10 1.46 1.57 0.01 -2.81 116.57 117.92 3kr4 h LYS 320 Ca 0.27 -0.13 0.00 0.00 -1.87 0.00 0.00 60.65 58.92 3kr4 h LYS 320 Cb 0.02 -0.03 0.00 0.00 0.08 0.00 0.00 32.23 32.30 3kr4 h LYS 320 CO -0.11 0.59 0.00 1.28 -0.57 0.00 0.00 179.45 180.64 3kr4 n LEU 321 N -4.16 2.51 -3.71 2.94 4.77 -0.61 -4.96 117.00 113.77 3kr4 n LEU 321 Ca -0.00 -0.91 -0.26 0.00 -0.03 0.00 0.00 56.01 54.81 3kr4 n LEU 321 Cb 0.36 -0.05 0.06 0.00 -2.33 0.00 0.00 43.42 41.46 3kr4 n LEU 321 CO 0.41 0.45 0.18 0.59 -1.33 0.00 0.00 177.39 177.69 3kr4 n ASN 322 N 0.94 -5.44 -4.84 -1.43 3.02 0.69 -4.96 115.26 103.25 3kr4 n ASN 322 Ca 0.16 -0.64 -0.33 0.00 -0.03 0.00 0.00 54.58 53.74 3kr4 n ASN 322 Cb 0.50 -4.58 -0.06 0.00 -0.61 0.00 0.00 39.78 35.03 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 -7.24 4.12 0.47 3.41 1.43 0.36 -5.01 118.68 116.21 3kr4 s LEU 323 Ca 0.57 1.30 -0.23 0.00 -1.03 0.00 0.00 54.13 54.74 3kr4 s LEU 323 Cb -0.27 -3.98 -0.07 0.00 0.03 0.00 0.00 46.19 41.90 3kr4 s LEU 323 CO 0.77 -0.16 1.17 -1.61 0.23 0.00 0.00 176.35 176.75 3kr4 s GLU 324 N -2.80 3.71 0.01 1.70 8.01 -1.01 -4.57 118.70 123.75 3kr4 s GLU 324 Ca 0.52 1.79 -0.17 0.00 0.01 0.00 0.00 54.97 57.12 3kr4 s GLU 324 Cb -0.11 -2.38 0.03 0.00 -4.31 0.00 0.00 34.13 27.36 3kr4 s GLU 324 CO 0.18 -0.60 0.37 1.52 0.01 0.00 0.00 175.26 176.74 3kr4 s TYR 325 N -1.55 -0.23 -0.17 1.61 -0.85 -1.26 -1.12 117.35 113.79 3kr4 s TYR 325 Ca 0.64 0.26 -0.14 0.00 -0.52 0.00 0.00 57.07 57.32 3kr4 s TYR 325 Cb -0.29 0.15 0.05 0.00 0.38 0.00 0.00 41.96 42.25 3kr4 s TYR 325 CO 0.35 -0.48 0.44 0.21 -1.52 0.00 0.00 175.55 174.55 3kr4 s LYS 326 N -1.88 0.50 -0.19 -3.49 2.20 -0.14 -5.01 119.74 111.73 3kr4 s LYS 326 Ca -0.09 0.66 -0.02 0.00 -0.36 0.00 0.00 55.97 56.16 3kr4 s LYS 326 Cb -0.03 0.19 -0.01 0.00 -1.51 0.00 0.00 37.83 36.48 3kr4 s LYS 326 CO 0.01 -0.08 -0.09 0.42 -0.36 0.00 0.00 175.35 175.25 3kr4 s ILE 327 N 0.50 3.15 -0.22 5.43 -1.09 -1.26 -1.28 121.20 126.43 3kr4 s ILE 327 Ca -0.02 -0.59 -0.16 0.00 -2.23 0.00 0.00 60.65 57.65 3kr4 s ILE 327 Cb -0.04 -2.39 -0.04 0.00 -1.58 0.00 0.00 42.46 38.41 3kr4 s ILE 327 CO -0.03 0.47 0.43 -0.76 -1.23 0.00 0.00 174.94 173.83 3kr4 s LEU 328 N 1.06 4.12 0.00 2.97 1.02 0.20 -4.91 118.68 123.15 3kr4 s LEU 328 Ca 0.00 0.51 -0.03 0.00 0.02 0.00 0.00 54.13 54.63 3kr4 s LEU 328 Cb -0.15 -2.55 0.16 0.00 0.02 0.00 0.00 46.19 43.67 3kr4 s LEU 328 CO -0.01 -0.14 1.04 0.61 0.02 0.00 0.00 176.35 177.87 3kr4 n GLY 329 N 4.08 0.26 0.23 -3.19 0.00 -1.26 -1.27 105.19 104.04 3kr4 n GLY 329 Ca -0.07 -1.97 -0.03 0.00 0.00 0.00 0.00 46.02 43.95 3kr4 n GLY 329 CO 0.00 0.00 0.00 -2.08 0.00 0.00 0.00 173.32 171.24 3kr4 h VAL 330 N -0.81 0.93 -0.53 1.61 2.07 -1.97 -0.24 116.25 117.32 3kr4 h VAL 330 Ca -0.34 -0.19 -0.00 0.00 0.82 0.00 0.00 66.70 66.99 3kr4 h VAL 330 Cb 1.19 0.34 -0.03 0.00 -1.52 0.00 0.00 31.29 31.28 3kr4 h VAL 330 CO 0.34 0.10 0.33 0.11 0.02 0.00 0.00 177.57 178.47 3kr4 h LYS 331 N 0.54 0.72 -0.61 1.57 1.79 -1.96 0.31 116.57 118.94 3kr4 h LYS 331 Ca 0.26 -0.06 -0.05 0.00 -2.18 0.00 0.00 60.65 58.62 3kr4 h LYS 331 Cb 0.18 -0.15 -0.03 0.00 -1.58 0.00 0.00 32.23 30.65 3kr4 h LYS 331 CO -0.19 0.51 0.19 0.93 -1.08 0.00 0.00 179.45 179.81 3kr4 h GLU 332 N 0.72 0.91 -0.53 3.15 5.08 -1.82 -1.31 114.58 120.78 3kr4 h GLU 332 Ca 0.19 -0.17 -0.10 0.00 -1.00 0.00 0.00 59.36 58.27 3kr4 h GLU 332 Cb -0.03 -0.14 -0.02 0.00 0.50 0.00 0.00 28.75 29.06 3kr4 h GLU 332 CO -0.04 0.79 -0.08 -0.07 -1.00 0.00 0.00 179.01 178.62 3kr4 h LEU 333 N 0.89 0.98 -0.20 1.33 3.38 -0.21 -0.43 115.31 121.06 3kr4 h LEU 333 Ca 0.20 -0.34 0.01 0.00 0.09 0.00 0.00 57.88 57.84 3kr4 h LEU 333 Cb 0.26 -0.27 -0.02 0.00 0.09 0.00 0.00 40.66 40.72 3kr4 h LEU 333 CO -0.01 1.09 0.09 -0.33 0.09 0.00 0.00 178.44 179.37 3kr4 h GLU 334 N 0.86 0.19 -0.81 1.13 5.08 -0.21 -2.01 114.58 118.81 3kr4 h GLU 334 Ca 0.14 -0.01 0.14 0.00 -1.00 0.00 0.00 59.36 58.63 3kr4 h GLU 334 Cb 0.63 -0.04 -0.09 0.00 0.50 0.00 0.00 28.75 29.75 3kr4 h GLU 334 CO 0.04 0.13 0.40 0.93 -1.00 0.00 0.00 179.01 179.51 3kr4 h GLU 335 N 0.20 0.57 0.00 2.33 5.08 -1.05 -0.49 114.58 121.23 3kr4 h GLU 335 Ca 0.08 -0.03 0.00 0.00 -1.00 0.00 0.00 59.36 58.41 3kr4 h GLU 335 Cb 0.02 -0.13 0.00 0.00 0.50 0.00 0.00 28.75 29.15 3kr4 h GLU 335 CO -0.06 0.38 0.00 1.28 -1.00 0.00 0.00 179.01 179.61 3kr4 n LEU 336 N -4.89 0.00 -3.27 1.33 4.77 -0.19 -4.91 117.00 109.85 3kr4 n LEU 336 Ca 0.15 0.09 -0.22 0.00 -0.03 0.00 0.00 56.01 56.01 3kr4 n LEU 336 Cb 0.40 -0.09 0.07 0.00 -2.33 0.00 0.00 43.42 41.47 3kr4 n LEU 336 CO 0.21 -0.02 0.18 0.29 -1.33 0.00 0.00 177.39 176.73 3kr4 n LYS 337 N -1.09 -6.85 -1.82 3.23 5.02 -0.19 -4.71 118.16 111.75 3kr4 n LYS 337 Ca 0.17 0.79 -0.41 0.00 -2.02 0.00 0.00 58.31 56.84 3kr4 n LYS 337 Cb 0.13 -5.64 -0.01 0.00 -0.02 0.00 0.00 35.03 29.49 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 -4.52 3.55 0.20 1.97 2.81 -0.88 -2.25 117.12 117.99 3kr4 n MET 338 Ca -0.02 -2.88 0.05 0.00 -1.81 0.00 0.00 57.70 53.05 3kr4 n MET 338 Cb 0.57 -2.97 0.40 0.00 -0.71 0.00 0.00 33.22 30.51 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 7.98 0.00 0.30 3.03 0.00 -1.76 -1.49 103.07 111.13 3kr4 h GLY 339 Ca 0.62 0.00 -0.00 0.00 0.00 0.00 0.00 47.33 47.95 3kr4 h GLY 339 CO 1.73 0.00 -0.01 0.00 0.00 0.00 0.00 176.54 178.26 3kr4 h ALA 340 N 1.65 -0.03 -0.50 3.60 0.00 -1.84 -2.40 119.26 119.74 3kr4 h ALA 340 Ca -0.00 -0.33 0.01 0.00 0.00 0.00 0.00 54.91 54.58 3kr4 h ALA 340 Cb 0.72 0.01 -0.03 0.00 0.00 0.00 0.00 17.79 18.50 3kr4 h ALA 340 CO 0.05 -0.16 0.33 -0.92 0.00 0.00 0.00 179.25 178.54 3kr4 h TYR 341 N -0.73 0.63 -0.28 0.00 3.20 -1.62 -3.01 116.97 115.16 3kr4 h TYR 341 Ca -0.00 0.01 -0.11 0.00 3.14 0.00 0.00 58.73 61.77 3kr4 h TYR 341 Cb 0.68 -0.21 -0.01 0.00 1.54 0.00 0.00 36.73 38.72 3kr4 h TYR 341 CO 0.16 0.39 -0.30 -0.07 -1.64 0.00 0.00 178.16 176.71 3kr4 h LEU 342 N 0.68 0.59 -0.97 2.82 3.38 -1.34 -2.77 115.31 117.69 3kr4 h LEU 342 Ca 0.18 -0.22 0.01 0.00 0.09 0.00 0.00 57.88 57.95 3kr4 h LEU 342 Cb -0.08 -0.16 -0.05 0.00 0.09 0.00 0.00 40.66 40.46 3kr4 h LEU 342 CO -0.04 0.86 0.64 0.28 0.09 0.00 0.00 178.44 180.27 3kr4 h SER 343 N 0.50 1.10 -0.80 -0.43 0.02 -1.30 -2.51 113.55 110.13 3kr4 h SER 343 Ca 0.06 -0.03 0.06 0.00 -0.84 0.00 0.00 61.79 61.04 3kr4 h SER 343 Cb 0.76 -0.27 -0.06 0.00 0.14 0.00 0.00 62.40 62.98 3kr4 h SER 343 CO 0.06 0.79 0.49 0.58 -1.14 0.00 0.00 176.83 177.61 3kr4 h VAL 344 N 1.30 1.04 -0.01 2.27 2.07 -1.37 -2.90 116.25 118.65 3kr4 h VAL 344 Ca 0.36 -0.31 0.00 0.00 0.82 0.00 0.00 66.70 67.57 3kr4 h VAL 344 Cb -0.12 0.05 0.00 0.00 -1.52 0.00 0.00 31.29 29.70 3kr4 h VAL 344 CO -0.09 0.17 -0.11 0.61 0.02 0.00 0.00 177.57 178.17 3kr4 n GLY 345 N -1.32 -0.40 0.24 2.17 0.00 -1.03 -4.36 105.19 100.49 3kr4 n GLY 345 Ca 0.11 -0.39 0.02 0.00 0.00 0.00 0.00 46.02 45.76 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 1.57 0.16 0.00 1.61 1.57 -1.24 -1.58 116.57 118.66 3kr4 h LYS 346 Ca 0.00 -0.01 0.00 0.00 -1.87 0.00 0.00 60.65 58.77 3kr4 h LYS 346 Cb 0.45 -0.04 0.00 0.00 0.08 0.00 0.00 32.23 32.73 3kr4 h LYS 346 CO 0.00 0.10 0.00 0.41 -0.57 0.00 0.00 179.45 179.39 3kr4 n GLY 347 N -1.36 -0.89 3.92 3.86 0.00 -1.24 -4.54 105.19 104.94 3kr4 n GLY 347 Ca 0.10 -0.08 -0.28 0.00 0.00 0.00 0.00 46.02 45.76 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 -1.53 6.41 0.00 1.61 0.15 -0.60 -4.57 113.70 115.18 3kr4 s SER 348 Ca 0.20 0.50 0.28 0.00 0.70 0.00 0.00 55.95 57.63 3kr4 s SER 348 Cb 0.09 -2.05 1.11 0.00 -1.71 0.00 0.00 66.02 63.46 3kr4 s SER 348 CO 0.16 -0.08 1.83 1.15 1.20 0.00 0.00 173.24 177.49 3kr4 n MET 349 N -0.71 0.07 -3.95 5.44 0.00 -1.26 -4.75 117.12 111.96 3kr4 n MET 349 Ca -0.04 -0.01 -0.35 0.00 0.00 0.00 0.00 57.70 57.30 3kr4 n MET 349 Cb 0.54 -1.50 -0.10 0.00 0.00 0.00 0.00 33.22 32.16 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 -2.94 3.27 0.46 3.17 1.51 -1.26 -4.88 117.35 116.68 3kr4 s TYR 350 Ca 0.15 0.09 -0.24 0.00 -1.01 0.00 0.00 57.07 56.06 3kr4 s TYR 350 Cb 0.19 -2.10 -0.07 0.00 -0.11 0.00 0.00 41.96 39.87 3kr4 s TYR 350 CO 0.56 0.15 1.34 -2.14 -1.11 0.00 0.00 175.55 174.35 3kr4 s PRO 351 N 0.43 3.64 0.27 -1.71 0.02 -1.26 -4.82 135.00 131.56 3kr4 s PRO 351 Ca 0.04 2.21 -0.30 0.00 0.02 0.00 0.00 61.00 62.97 3kr4 s PRO 351 Cb -0.12 -2.55 -0.13 0.00 0.02 0.00 0.00 34.50 31.72 3kr4 s PRO 351 CO 0.00 -0.78 1.40 0.09 -0.33 0.00 0.00 177.00 177.38 3kr4 n ASN 352 N -0.35 2.88 -3.83 2.53 4.13 -1.26 -4.44 115.26 114.92 3kr4 n ASN 352 Ca 0.06 1.16 -0.24 0.00 1.68 0.00 0.00 54.58 57.24 3kr4 n ASN 352 Cb 0.44 -1.46 -0.17 0.00 -1.54 0.00 0.00 39.78 37.05 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 -0.76 1.00 -0.34 3.52 -0.14 -1.07 -4.05 119.74 117.89 3kr4 s LYS 353 Ca 0.65 -0.05 -0.14 0.00 -1.36 0.00 0.00 55.97 55.07 3kr4 s LYS 353 Cb -0.61 -1.23 -0.02 0.00 -1.68 0.00 0.00 37.83 34.30 3kr4 s LYS 353 CO 0.52 -0.28 0.29 0.12 -0.76 0.00 0.00 175.35 175.24 3kr4 s PHE 354 N 1.83 3.22 -0.00 3.18 2.19 -0.39 -1.28 117.98 126.73 3kr4 s PHE 354 Ca 0.04 -0.12 -0.26 0.00 0.33 0.00 0.00 56.93 56.92 3kr4 s PHE 354 Cb -0.12 -2.56 -0.04 0.00 -1.31 0.00 0.00 43.02 38.99 3kr4 s PHE 354 CO -0.06 -0.38 0.81 0.42 1.83 0.00 0.00 175.22 177.83 3kr4 s ILE 355 N 1.85 4.87 -0.29 3.12 1.01 0.37 -0.62 121.20 131.51 3kr4 s ILE 355 Ca 0.09 1.70 -0.03 0.00 0.00 0.00 0.00 60.65 62.40 3kr4 s ILE 355 Cb -0.17 -4.15 0.10 0.00 0.01 0.00 0.00 42.46 38.25 3kr4 s ILE 355 CO 0.11 0.27 0.12 -2.28 0.00 0.00 0.00 174.94 173.16 3kr4 s HIS 356 N 0.52 0.56 0.08 3.97 2.46 -0.41 -1.72 115.29 120.76 3kr4 s HIS 356 Ca 0.42 -1.00 0.02 0.00 0.47 0.00 0.00 55.06 54.98 3kr4 s HIS 356 Cb -0.20 -1.03 -0.04 0.00 -0.13 0.00 0.00 32.58 31.18 3kr4 s HIS 356 CO 0.23 -0.82 0.12 -0.51 -2.47 0.00 0.00 174.74 171.29 3kr4 s LEU 357 N 2.02 3.95 -0.02 8.88 1.02 -0.51 -0.96 118.68 133.05 3kr4 s LEU 357 Ca 0.09 0.05 0.01 0.00 0.02 0.00 0.00 54.13 54.30 3kr4 s LEU 357 Cb -0.16 -2.61 0.02 0.00 0.02 0.00 0.00 46.19 43.46 3kr4 s LEU 357 CO -0.33 0.16 -0.01 -0.89 0.02 0.00 0.00 176.35 175.30 3kr4 s THR 358 N -1.45 0.19 -0.13 5.49 2.01 -0.27 -0.39 115.64 121.08 3kr4 s THR 358 Ca 0.31 0.04 -0.05 0.00 0.31 0.00 0.00 61.69 62.30 3kr4 s THR 358 Cb -0.12 -0.25 -0.04 0.00 0.01 0.00 0.00 72.50 72.10 3kr4 s THR 358 CO 0.24 0.13 0.06 -0.47 -0.69 0.00 0.00 174.62 173.88 3kr4 s TYR 359 N 0.78 3.29 -0.06 4.92 5.04 0.30 -2.41 117.35 129.21 3kr4 s TYR 359 Ca -0.08 0.21 0.00 0.00 -2.44 0.00 0.00 57.07 54.76 3kr4 s TYR 359 Cb -0.11 -1.94 0.02 0.00 0.35 0.00 0.00 41.96 40.28 3kr4 s TYR 359 CO -0.01 0.39 -0.03 0.21 -1.34 0.00 0.00 175.55 174.77 3kr4 s LYS 360 N -0.40 0.80 0.53 4.97 2.20 -1.26 -0.36 119.74 126.22 3kr4 s LYS 360 Ca 0.09 -0.05 -0.21 0.00 -0.36 0.00 0.00 55.97 55.45 3kr4 s LYS 360 Cb -0.12 -0.92 -0.06 0.00 -1.51 0.00 0.00 37.83 35.22 3kr4 s LYS 360 CO 0.02 -0.16 1.17 -1.12 -0.36 0.00 0.00 175.35 174.90 3kr4 s SER 361 N 1.28 5.72 0.36 1.43 0.01 -0.09 -5.01 113.70 117.39 3kr4 s SER 361 Ca -0.05 2.30 -0.27 0.00 1.31 0.00 0.00 55.95 59.24 3kr4 s SER 361 Cb -0.14 -2.59 -0.09 0.00 0.21 0.00 0.00 66.02 63.41 3kr4 s SER 361 CO -0.02 -1.22 1.14 -0.54 0.41 0.00 0.00 173.24 173.01 3kr4 s LYS 362 N -3.09 4.28 0.00 12.44 1.02 -1.26 -4.85 119.74 128.28 3kr4 s LYS 362 Ca 0.71 1.81 0.00 0.00 0.02 0.00 0.00 55.97 58.51 3kr4 s LYS 362 Cb -0.28 -2.85 0.00 0.00 -0.52 0.00 0.00 37.83 34.18 3kr4 s LYS 362 CO 0.32 -0.11 0.00 0.41 -0.92 0.00 0.00 175.35 175.05 3kr4 n GLY 363 N 0.77 -1.40 3.73 -3.33 0.00 -1.26 -4.61 105.19 99.08 3kr4 n GLY 363 Ca 0.02 -2.08 -0.42 0.00 0.00 0.00 0.00 46.02 43.55 3kr4 n GLY 363 CO 0.00 0.00 0.00 0.51 0.00 0.00 0.00 173.32 173.83 3kr4 s ASP 364 N -4.00 7.09 -0.33 1.61 3.84 -1.26 -4.94 116.67 118.68 3kr4 s ASP 364 Ca 0.00 2.13 -0.16 0.00 -0.00 0.00 0.00 52.55 54.52 3kr4 s ASP 364 Cb 0.00 -2.59 -0.02 0.00 -1.38 0.00 0.00 42.92 38.93 3kr4 s ASP 364 CO 0.00 -0.41 0.39 -0.69 -0.00 0.00 0.00 175.17 174.46 3kr4 s VAL 365 N 0.43 5.15 -0.18 2.11 1.01 -1.26 -3.74 120.40 123.92 3kr4 s VAL 365 Ca 0.55 0.20 0.16 0.00 0.00 0.00 0.00 61.98 62.89 3kr4 s VAL 365 Cb -0.31 -3.82 -0.22 0.00 0.00 0.00 0.00 36.38 32.03 3kr4 s VAL 365 CO 0.33 -0.06 0.06 0.29 0.00 0.00 0.00 175.10 175.72 3kr4 n LYS 366 N 5.43 1.04 -4.59 2.72 5.02 0.11 -4.93 118.16 122.96 3kr4 n LYS 366 Ca -0.08 -0.01 -0.22 0.00 -2.02 0.00 0.00 58.31 55.98 3kr4 n LYS 366 Cb 0.50 -1.46 -0.15 0.00 -0.02 0.00 0.00 35.03 33.89 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 -2.44 1.08 -0.11 1.97 -0.14 -0.87 -5.04 119.74 114.19 3kr4 s LYS 367 Ca -0.09 -0.52 0.03 0.00 -1.36 0.00 0.00 55.97 54.02 3kr4 s LYS 367 Cb 0.05 -1.05 -0.00 0.00 -1.68 0.00 0.00 37.83 35.15 3kr4 s LYS 367 CO 0.74 0.29 -0.21 0.15 -0.76 0.00 0.00 175.35 175.56 3kr4 s LYS 368 N -0.43 3.13 -0.04 1.68 1.02 -1.26 -0.96 119.74 122.87 3kr4 s LYS 368 Ca 0.05 -0.83 0.02 0.00 0.02 0.00 0.00 55.97 55.23 3kr4 s LYS 368 Cb -0.06 -2.40 0.01 0.00 -0.52 0.00 0.00 37.83 34.86 3kr4 s LYS 368 CO -0.00 0.16 -0.08 0.42 -0.92 0.00 0.00 175.35 174.92 3kr4 s ILE 369 N 0.42 0.79 -0.22 2.17 1.01 -0.09 -0.06 121.20 125.22 3kr4 s ILE 369 Ca -0.15 -0.31 -0.07 0.00 0.00 0.00 0.00 60.65 60.12 3kr4 s ILE 369 Cb -0.17 -0.75 -0.03 0.00 0.01 0.00 0.00 42.46 41.52 3kr4 s ILE 369 CO 0.07 0.27 0.07 0.00 0.00 0.00 0.00 174.94 175.35 3kr4 s ALA 370 N 0.59 3.27 -0.21 9.38 0.00 -0.48 -0.30 121.76 134.01 3kr4 s ALA 370 Ca -0.10 -0.98 -0.06 0.00 0.00 0.00 0.00 51.96 50.82 3kr4 s ALA 370 Cb -0.13 -2.03 -0.03 0.00 0.00 0.00 0.00 23.12 20.93 3kr4 s ALA 370 CO 0.01 -0.23 0.04 -0.51 0.00 0.00 0.00 175.76 175.08 3kr4 s LEU 371 N 1.13 3.47 -0.11 0.00 1.43 0.90 -1.11 118.68 124.38 3kr4 s LEU 371 Ca 0.04 -0.12 0.03 0.00 -1.03 0.00 0.00 54.13 53.05 3kr4 s LEU 371 Cb -0.14 -1.89 0.01 0.00 0.03 0.00 0.00 46.19 44.19 3kr4 s LEU 371 CO 0.03 0.06 -0.19 -0.69 0.23 0.00 0.00 176.35 175.80 3kr4 s VAL 372 N 1.01 1.77 -0.11 -1.59 1.01 0.17 -0.10 120.40 122.56 3kr4 s VAL 372 Ca 0.03 -0.82 0.03 0.00 0.00 0.00 0.00 61.98 61.22 3kr4 s VAL 372 Cb -0.14 -1.57 -0.00 0.00 0.00 0.00 0.00 36.38 34.67 3kr4 s VAL 372 CO 0.02 0.49 -0.22 -0.83 0.00 0.00 0.00 175.10 174.57 3kr4 s GLY 373 N 0.75 1.36 0.18 4.51 0.00 -0.68 -0.33 107.32 113.11 3kr4 s GLY 373 Ca -0.10 -0.97 -0.32 0.00 0.00 0.00 0.00 44.72 43.33 3kr4 s GLY 373 CO 0.01 -0.27 1.64 1.25 0.00 0.00 0.00 173.10 175.73 3kr4 s LYS 374 N 0.40 4.18 -0.47 2.90 2.20 -0.46 -3.94 119.74 124.54 3kr4 s LYS 374 Ca -0.16 2.47 0.09 0.00 -0.36 0.00 0.00 55.97 58.00 3kr4 s LYS 374 Cb -0.17 -3.15 0.34 0.00 -1.51 0.00 0.00 37.83 33.34 3kr4 s LYS 374 CO 0.07 -0.68 0.82 0.41 -0.36 0.00 0.00 175.35 175.62 3kr4 n GLY 375 N 3.87 4.50 3.60 5.54 0.00 -1.26 -0.83 105.19 120.61 3kr4 n GLY 375 Ca 0.15 -2.20 -0.42 0.00 0.00 0.00 0.00 46.02 43.55 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 -3.30 4.64 -0.23 -0.61 -1.09 -1.00 -1.94 121.20 117.67 3kr4 s ILE 376 Ca 0.44 1.12 0.18 0.00 -2.23 0.00 0.00 60.65 60.15 3kr4 s ILE 376 Cb 0.31 -4.28 0.15 0.00 -1.58 0.00 0.00 42.46 37.06 3kr4 s ILE 376 CO -0.11 -0.48 1.51 0.71 -1.23 0.00 0.00 174.94 175.34 3kr4 h THR 377 N 5.78 0.60 -2.71 2.92 1.35 -1.45 -1.69 112.91 117.70 3kr4 h THR 377 Ca -0.24 -1.83 -0.13 0.00 -0.55 0.00 0.00 66.41 63.67 3kr4 h THR 377 Cb 1.08 2.28 -0.27 0.00 -1.73 0.00 0.00 68.15 69.52 3kr4 h THR 377 CO 0.95 0.34 -0.32 0.12 -0.25 0.00 0.00 175.52 176.36 3kr4 s PHE 378 N -3.05 -0.55 -0.56 4.73 5.36 -1.26 -4.36 117.98 118.29 3kr4 s PHE 378 Ca 0.05 1.19 -0.03 0.00 -0.96 0.00 0.00 56.93 57.18 3kr4 s PHE 378 Cb 0.07 0.22 0.14 0.00 -0.34 0.00 0.00 43.02 43.12 3kr4 s PHE 378 CO 0.72 -0.31 0.37 0.34 -1.46 0.00 0.00 175.22 174.88 3kr4 s ASP 379 N 1.27 5.29 0.41 6.13 2.15 -1.19 -1.52 116.67 129.20 3kr4 s ASP 379 Ca -0.09 -2.56 0.27 0.00 0.43 0.00 0.00 52.55 50.60 3kr4 s ASP 379 Cb -0.08 -1.86 0.84 0.00 -0.30 0.00 0.00 42.92 41.52 3kr4 s ASP 379 CO -0.11 -0.44 1.77 0.77 -0.17 0.00 0.00 175.17 176.99 3kr4 h SER 380 N 7.41 0.00 0.00 -0.34 4.64 -1.75 -3.46 113.55 120.05 3kr4 h SER 380 Ca -0.06 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.26 3kr4 h SER 380 Cb 0.99 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.08 3kr4 h SER 380 CO 0.72 0.00 0.00 0.61 -0.87 0.00 0.00 176.83 177.29 3kr4 n GLY 381 N 0.65 3.28 7.00 -0.77 0.00 -1.26 -0.91 105.19 113.18 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 -1.40 -0.26 0.31 -0.02 0.00 -1.26 -2.40 105.19 100.16 3kr4 n GLY 382 Ca 0.00 -1.04 0.15 0.00 0.00 0.00 0.00 46.02 45.13 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 0.00 -0.62 1.61 0.05 -1.83 -1.81 116.97 114.37 3kr4 h TYR 383 Ca 0.00 0.00 -0.72 0.00 0.05 0.00 0.00 58.73 58.06 3kr4 h TYR 383 Cb 0.00 0.00 -0.08 0.00 1.01 0.00 0.00 36.73 37.66 3kr4 h TYR 383 CO 0.00 0.00 2.78 0.09 -1.05 0.00 0.00 178.16 179.98 3kr4 n ASN 384 N -3.94 5.56 -4.78 3.88 4.13 -1.24 -5.00 115.26 113.86 3kr4 n ASN 384 Ca -0.01 -2.93 -0.41 0.00 1.68 0.00 0.00 54.58 52.91 3kr4 n ASN 384 Cb 0.20 -1.54 0.00 0.00 -1.54 0.00 0.00 39.78 36.90 3kr4 n ASN 384 CO 0.00 0.00 0.00 -0.22 0.28 0.00 0.00 177.26 177.32 3kr4 s LEU 385 N 0.54 4.26 -1.06 3.41 2.96 -0.68 -4.54 118.68 123.57 3kr4 s LEU 385 Ca 0.49 3.05 -0.24 0.00 -0.22 0.00 0.00 54.13 57.21 3kr4 s LEU 385 Cb 0.14 -3.73 -0.08 0.00 0.50 0.00 0.00 46.19 43.02 3kr4 s LEU 385 CO -0.05 -0.97 1.95 -0.54 -1.32 0.00 0.00 176.35 175.42 3kr4 s LYS 386 N -2.20 2.46 0.00 1.98 1.02 -0.08 -4.49 119.74 118.43 3kr4 s LYS 386 Ca 0.55 -0.77 0.00 0.00 0.02 0.00 0.00 55.97 55.77 3kr4 s LYS 386 Cb -0.46 -5.16 0.00 0.00 -0.52 0.00 0.00 37.83 31.69 3kr4 s LYS 386 CO 0.62 -3.80 0.00 0.00 -0.92 0.00 0.00 175.35 171.26 3kr4 n ALA 387 N 14.45 1.81 -1.77 5.17 0.00 -1.26 -4.69 120.51 134.23 3kr4 n ALA 387 Ca 0.43 0.00 -0.36 0.00 0.00 0.00 0.00 53.44 53.51 3kr4 n ALA 387 Cb 0.47 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.92 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 -1.24 2.72 0.32 0.00 0.00 -1.26 -4.94 121.76 117.37 3kr4 s ALA 388 Ca 0.00 0.88 -0.29 0.00 0.00 0.00 0.00 51.96 52.54 3kr4 s ALA 388 Cb 0.00 -3.38 -0.11 0.00 0.00 0.00 0.00 23.12 19.63 3kr4 s ALA 388 CO 0.00 -0.81 1.54 -2.14 0.00 0.00 0.00 175.76 174.35 3kr4 s PRO 389 N -3.19 4.13 0.00 0.00 0.02 -1.26 -1.91 135.00 132.79 3kr4 s PRO 389 Ca 0.72 2.55 0.00 0.00 0.02 0.00 0.00 61.00 64.29 3kr4 s PRO 389 Cb -0.26 -3.01 0.00 0.00 0.02 0.00 0.00 34.50 31.25 3kr4 s PRO 389 CO 0.29 -0.58 0.00 0.41 -0.33 0.00 0.00 177.00 176.80 3kr4 n GLY 390 N 1.55 0.76 0.02 0.52 0.00 -1.26 -4.95 105.19 101.83 3kr4 n GLY 390 Ca 0.05 0.00 0.14 0.00 0.00 0.00 0.00 46.02 46.21 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 0.18 -3.55 1.61 3.41 -0.80 -4.94 113.62 109.52 3kr4 n SER 391 Ca 0.00 0.08 -0.25 0.00 -0.26 0.00 0.00 58.87 58.43 3kr4 n SER 391 Cb 0.00 -0.25 0.05 0.00 -0.26 0.00 0.00 64.21 63.75 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 -1.37 -6.36 0.11 4.33 2.81 -1.26 -4.87 117.12 110.51 3kr4 n MET 392 Ca 0.09 0.76 0.17 0.00 -1.81 0.00 0.00 57.70 56.91 3kr4 n MET 392 Cb 0.31 -5.71 0.73 0.00 -0.71 0.00 0.00 33.22 27.84 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 -2.15 0.67 0.00 2.02 2.10 -1.92 -0.30 117.51 117.94 3kr4 h ILE 393 Ca -0.56 0.00 0.00 0.00 1.08 0.00 0.00 64.86 65.38 3kr4 h ILE 393 Cb 1.37 0.80 0.00 0.00 -1.09 0.00 0.00 36.82 37.89 3kr4 h ILE 393 CO 0.59 0.00 0.00 -0.90 -1.08 0.00 0.00 178.15 176.76 3kr4 n ASP 394 N -4.19 0.64 -0.37 2.19 5.75 -1.26 -2.43 116.55 116.88 3kr4 n ASP 394 Ca 0.05 0.61 0.13 0.00 -0.01 0.00 0.00 54.79 55.56 3kr4 n ASP 394 Cb 0.45 -0.76 0.29 0.00 -1.03 0.00 0.00 41.12 40.07 3kr4 n ASP 394 CO 0.00 0.00 0.00 -0.11 -0.11 0.00 0.00 177.20 176.98 3kr4 n LEU 395 N -2.15 1.42 0.00 -2.12 7.94 -0.12 -4.65 117.00 117.32 3kr4 n LEU 395 Ca 0.04 -0.45 0.12 0.00 -1.11 0.00 0.00 56.01 54.61 3kr4 n LEU 395 Cb 0.32 -0.07 0.68 0.00 0.53 0.00 0.00 43.42 44.88 3kr4 n LEU 395 CO 0.24 0.26 0.90 0.23 -1.11 0.00 0.00 177.39 177.92 3kr4 n MET 396 N -0.30 0.60 0.24 1.96 2.81 -1.02 -1.21 117.12 120.19 3kr4 n MET 396 Ca 0.12 0.03 0.16 0.00 -1.81 0.00 0.00 57.70 56.20 3kr4 n MET 396 Cb 0.39 -1.50 0.86 0.00 -0.71 0.00 0.00 33.22 32.26 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 -0.11 0.03 2.10 -1.83 -2.68 116.57 114.09 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 0.09 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 31.42 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 -2.62 0.14 1.85 0.07 -0.00 -0.35 -4.06 117.46 112.49 3kr4 n PHE 398 Ca -0.02 -0.07 0.09 0.00 -0.00 0.00 0.00 57.45 57.45 3kr4 n PHE 398 Cb 0.06 0.00 0.47 0.00 -0.00 0.00 0.00 39.48 40.01 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 -0.10 0.32 -1.44 5.98 2.03 -1.01 -1.83 116.55 120.48 3kr4 n ASP 399 Ca 0.14 -1.52 0.06 0.00 0.52 0.00 0.00 54.79 53.99 3kr4 n ASP 399 Cb 0.22 -0.02 0.33 0.00 -0.72 0.00 0.00 41.12 40.92 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 -0.55 3.84 0.12 -0.67 0.00 -0.64 -2.37 117.12 116.84 3kr4 n MET 400 Ca 0.13 -3.02 0.04 0.00 0.00 0.00 0.00 57.70 54.84 3kr4 n MET 400 Cb 0.11 -2.07 0.44 0.00 0.00 0.00 0.00 33.22 31.70 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 2.82 0.24 0.33 3.17 0.02 -1.51 0.19 113.55 118.81 3kr4 h SER 401 Ca 0.03 -0.03 -0.02 0.00 -0.84 0.00 0.00 61.79 60.93 3kr4 h SER 401 Cb 1.78 -0.06 0.00 0.00 0.14 0.00 0.00 62.40 64.26 3kr4 h SER 401 CO 0.40 0.31 -0.16 1.23 -1.14 0.00 0.00 176.83 177.47 3kr4 h GLY 402 N 0.58 -0.46 0.53 -3.77 0.00 -1.75 0.67 103.07 98.86 3kr4 h GLY 402 Ca 0.06 0.17 0.10 0.00 0.00 0.00 0.00 47.33 47.66 3kr4 h GLY 402 CO 0.01 -0.17 0.50 0.00 0.00 0.00 0.00 176.54 176.88 3kr4 h ALA 404 N 1.46 0.72 -0.80 0.00 0.00 -0.61 -0.03 119.26 120.00 3kr4 h ALA 404 Ca 0.41 -0.30 0.06 0.00 0.00 0.00 0.00 54.91 55.09 3kr4 h ALA 404 Cb 0.36 -0.20 -0.06 0.00 0.00 0.00 0.00 17.79 17.90 3kr4 h ALA 404 CO -0.24 0.55 0.48 0.00 0.00 0.00 0.00 179.25 180.04 3kr4 h ALA 405 N 0.95 1.10 -0.59 0.00 0.00 -0.48 0.60 119.26 120.84 3kr4 h ALA 405 Ca 0.15 0.00 -0.10 0.00 0.00 0.00 0.00 54.91 54.97 3kr4 h ALA 405 Cb 0.54 -0.19 -0.02 0.00 0.00 0.00 0.00 17.79 18.11 3kr4 h ALA 405 CO 0.03 0.19 -0.02 0.28 0.00 0.00 0.00 179.25 179.74 3kr4 h VAL 406 N 0.87 1.27 -0.19 0.00 2.07 -0.76 0.20 116.25 119.72 3kr4 h VAL 406 Ca 0.36 -1.17 -0.17 0.00 0.82 0.00 0.00 66.70 66.54 3kr4 h VAL 406 Cb 0.20 0.82 -0.00 0.00 -1.52 0.00 0.00 31.29 30.78 3kr4 h VAL 406 CO -0.18 0.42 -0.57 -0.07 0.02 0.00 0.00 177.57 177.19 3kr4 h LEU 407 N 0.96 0.65 -0.45 2.57 3.38 -0.73 0.16 115.31 121.85 3kr4 h LEU 407 Ca 0.17 -0.36 -0.00 0.00 0.09 0.00 0.00 57.88 57.78 3kr4 h LEU 407 Cb 0.57 -0.19 -0.02 0.00 0.09 0.00 0.00 40.66 41.11 3kr4 h LEU 407 CO 0.03 1.08 0.27 1.23 0.09 0.00 0.00 178.44 181.14 3kr4 h GLY 408 N 1.03 0.66 0.88 0.83 0.00 -0.69 -1.20 103.07 104.56 3kr4 h GLY 408 Ca 0.00 -0.28 0.02 0.00 0.00 0.00 0.00 47.33 47.08 3kr4 h GLY 408 CO 0.11 0.27 0.26 0.00 0.00 0.00 0.00 176.54 177.18 3kr4 h ALA 410 N 1.21 1.31 -0.21 0.00 0.00 -0.54 0.41 119.26 121.44 3kr4 h ALA 410 Ca 0.18 0.04 0.01 0.00 0.00 0.00 0.00 54.91 55.14 3kr4 h ALA 410 Cb 0.03 -0.14 -0.02 0.00 0.00 0.00 0.00 17.79 17.66 3kr4 h ALA 410 CO -0.09 0.11 0.10 -0.92 0.00 0.00 0.00 179.25 178.45 3kr4 h TYR 411 N 0.83 0.18 -0.20 0.00 3.20 -0.55 0.12 116.97 120.55 3kr4 h TYR 411 Ca 0.44 0.01 -0.04 0.00 3.14 0.00 0.00 58.73 62.28 3kr4 h TYR 411 Cb 0.46 -0.05 -0.01 0.00 1.54 0.00 0.00 36.73 38.67 3kr4 h TYR 411 CO -0.05 0.10 -0.03 0.00 -1.64 0.00 0.00 178.16 176.55 3kr4 h VAL 413 N 0.10 1.17 -0.09 0.00 2.07 -0.88 0.27 116.25 118.88 3kr4 h VAL 413 Ca 0.05 -0.47 -0.00 0.00 0.82 0.00 0.00 66.70 67.10 3kr4 h VAL 413 Cb 0.46 0.79 -0.00 0.00 -1.52 0.00 0.00 31.29 31.01 3kr4 h VAL 413 CO 0.02 0.18 0.05 1.23 0.02 0.00 0.00 177.57 179.06 3kr4 h GLY 414 N 0.47 0.13 0.49 2.17 0.00 -0.74 0.14 103.07 105.72 3kr4 h GLY 414 Ca 0.13 -0.05 -0.21 0.00 0.00 0.00 0.00 47.33 47.20 3kr4 h GLY 414 CO -0.02 0.05 -1.06 -0.84 0.00 0.00 0.00 176.54 174.67 3kr4 h THR 415 N 0.12 1.26 0.00 4.70 2.02 -0.51 -3.38 112.91 117.12 3kr4 h THR 415 Ca 0.03 -2.42 0.00 0.00 0.77 0.00 0.00 66.41 64.79 3kr4 h THR 415 Cb 0.01 2.90 0.00 0.00 -1.74 0.00 0.00 68.15 69.32 3kr4 h THR 415 CO -0.01 0.66 -0.32 -0.07 0.37 0.00 0.00 175.52 176.16 3kr4 h LEU 416 N -0.46 0.00 -3.03 2.58 3.38 -0.39 -3.49 115.31 113.91 3kr4 h LEU 416 Ca -0.22 -0.02 -0.34 0.00 0.09 0.00 0.00 57.88 57.38 3kr4 h LEU 416 Cb 1.60 0.00 0.08 0.00 0.09 0.00 0.00 40.66 42.43 3kr4 h LEU 416 CO 0.06 0.01 -0.79 0.29 0.09 0.00 0.00 178.44 178.10 3kr4 n LYS 417 N -2.75 -1.42 -1.36 1.13 5.02 0.48 -4.95 118.16 114.30 3kr4 n LYS 417 Ca 0.03 0.72 -0.34 0.00 -2.02 0.00 0.00 58.31 56.70 3kr4 n LYS 417 Cb 0.51 -4.44 0.10 0.00 -0.02 0.00 0.00 35.03 31.18 3kr4 n LYS 417 CO 0.00 0.00 0.00 -1.25 -0.52 0.00 0.00 177.40 175.63 3kr4 s PRO 418 N -5.14 2.03 0.51 1.97 0.04 -1.26 -5.02 135.00 128.14 3kr4 s PRO 418 Ca 0.35 1.74 -0.04 0.00 0.04 0.00 0.00 61.00 63.09 3kr4 s PRO 418 Cb -0.11 -1.82 -0.01 0.00 0.04 0.00 0.00 34.50 32.60 3kr4 s PRO 418 CO 0.83 -1.91 0.79 -1.21 0.04 0.00 0.00 177.00 175.54 3kr4 s GLU 419 N -3.99 3.15 -0.52 4.56 2.02 -1.26 -4.56 118.70 118.10 3kr4 s GLU 419 Ca 0.74 -0.11 0.00 0.00 0.02 0.00 0.00 54.97 55.62 3kr4 s GLU 419 Cb -0.29 -2.40 0.00 0.00 0.10 0.00 0.00 34.13 31.55 3kr4 s GLU 419 CO 0.47 -0.41 0.00 0.09 0.02 0.00 0.00 175.26 175.43 3kr4 n ASN 420 N -2.32 -4.34 -4.13 -0.19 3.02 -1.25 -4.98 115.26 101.08 3kr4 n ASN 420 Ca 0.02 0.12 -0.12 0.00 -0.03 0.00 0.00 54.58 54.57 3kr4 n ASN 420 Cb 0.57 -2.27 -0.11 0.00 -0.61 0.00 0.00 39.78 37.36 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 -1.93 0.65 -0.08 2.41 -7.23 -1.26 0.07 120.40 113.02 3kr4 s VAL 421 Ca 0.00 -1.60 0.02 0.00 -1.81 0.00 0.00 61.98 58.60 3kr4 s VAL 421 Cb 0.00 -1.26 0.01 0.00 0.56 0.00 0.00 36.38 35.69 3kr4 s VAL 421 CO 0.00 -0.67 -0.13 -0.70 -0.31 0.00 0.00 175.10 173.29 3kr4 s GLU 422 N -2.93 1.88 -0.08 4.82 2.12 -0.14 -0.92 118.70 123.46 3kr4 s GLU 422 Ca 0.03 -0.46 0.03 0.00 0.36 0.00 0.00 54.97 54.93 3kr4 s GLU 422 Cb -0.01 -1.58 0.01 0.00 0.26 0.00 0.00 34.13 32.81 3kr4 s GLU 422 CO -0.03 -0.01 -0.18 0.42 -0.54 0.00 0.00 175.26 174.93 3kr4 s ILE 423 N 0.80 1.55 -0.18 -3.70 1.09 0.52 -0.92 121.20 120.35 3kr4 s ILE 423 Ca -0.12 -0.72 -0.07 0.00 -1.10 0.00 0.00 60.65 58.64 3kr4 s ILE 423 Cb -0.15 -1.37 -0.04 0.00 -1.06 0.00 0.00 42.46 39.84 3kr4 s ILE 423 CO 0.02 0.45 0.05 -1.00 -0.10 0.00 0.00 174.94 174.35 3kr4 s HIS 424 N 0.49 3.20 -0.33 3.97 3.76 0.59 -0.54 115.29 126.43 3kr4 s HIS 424 Ca -0.16 -0.03 -0.06 0.00 -0.15 0.00 0.00 55.06 54.67 3kr4 s HIS 424 Cb -0.17 -2.07 0.04 0.00 1.11 0.00 0.00 32.58 31.49 3kr4 s HIS 424 CO 0.06 0.08 0.08 -0.06 -0.85 0.00 0.00 174.74 174.05 3kr4 s PHE 425 N 0.48 3.24 -0.00 1.40 0.08 0.48 -0.07 117.98 123.58 3kr4 s PHE 425 Ca 0.02 -1.47 0.08 0.00 0.12 0.00 0.00 56.93 55.68 3kr4 s PHE 425 Cb -0.13 -2.24 -0.02 0.00 -0.57 0.00 0.00 43.02 40.06 3kr4 s PHE 425 CO 0.01 -0.73 -0.24 -0.51 -0.10 0.00 0.00 175.22 173.65 3kr4 s LEU 426 N 1.38 2.08 -0.17 -0.37 1.43 0.86 -1.42 118.68 122.47 3kr4 s LEU 426 Ca -0.02 -0.47 -0.07 0.00 -1.03 0.00 0.00 54.13 52.54 3kr4 s LEU 426 Cb -0.19 -1.23 0.07 0.00 0.03 0.00 0.00 46.19 44.87 3kr4 s LEU 426 CO 0.02 0.28 0.39 -0.55 0.23 0.00 0.00 176.35 176.72 3kr4 s SER 427 N -0.73 -0.28 -0.89 2.29 0.15 -0.70 -1.69 113.70 111.85 3kr4 s SER 427 Ca 0.10 0.88 -0.25 0.00 0.70 0.00 0.00 55.95 57.38 3kr4 s SER 427 Cb -0.09 0.99 0.02 0.00 -1.71 0.00 0.00 66.02 65.23 3kr4 s SER 427 CO -0.00 -0.21 1.54 0.00 1.20 0.00 0.00 173.24 175.76 3kr4 s ALA 428 N 2.05 2.47 0.01 5.45 0.00 -1.26 -0.48 121.76 130.01 3kr4 s ALA 428 Ca -0.05 -1.74 -0.17 0.00 0.00 0.00 0.00 51.96 50.00 3kr4 s ALA 428 Cb -0.11 -4.45 -0.06 0.00 0.00 0.00 0.00 23.12 18.51 3kr4 s ALA 428 CO -0.12 -3.79 0.47 0.08 0.00 0.00 0.00 175.76 172.41 3kr4 s VAL 429 N 6.52 4.95 0.14 0.00 1.01 -0.40 -4.20 120.40 128.42 3kr4 s VAL 429 Ca 0.50 0.99 -0.24 0.00 0.00 0.00 0.00 61.98 63.23 3kr4 s VAL 429 Cb -0.04 -3.79 0.08 0.00 0.00 0.00 0.00 36.38 32.62 3kr4 s VAL 429 CO 0.01 0.54 1.07 0.00 0.00 0.00 0.00 175.10 176.72 3kr4 s GLU 431 N -2.39 1.38 -0.51 0.00 2.12 -1.26 -1.25 118.70 116.80 3kr4 s GLU 431 Ca 0.20 -0.54 -0.13 0.00 0.36 0.00 0.00 54.97 54.86 3kr4 s GLU 431 Cb -0.01 -1.28 0.12 0.00 0.26 0.00 0.00 34.13 33.21 3kr4 s GLU 431 CO 0.03 0.28 0.43 1.21 -0.54 0.00 0.00 175.26 176.67 3kr4 s ASN 432 N -0.16 5.99 0.33 -1.70 2.47 -0.58 -4.38 114.94 116.91 3kr4 s ASN 432 Ca 0.02 -1.79 0.06 0.00 0.42 0.00 0.00 52.86 51.57 3kr4 s ASN 432 Cb -0.08 -2.13 -0.07 0.00 -1.45 0.00 0.00 41.25 37.53 3kr4 s ASN 432 CO 0.00 -0.77 -0.02 -0.04 -3.72 0.00 0.00 177.10 172.55 3kr4 s MET 433 N 1.51 1.72 -0.22 0.43 -1.94 -1.26 -1.90 119.30 117.64 3kr4 s MET 433 Ca 0.04 -1.92 -0.09 0.00 -1.71 0.00 0.00 55.69 52.01 3kr4 s MET 433 Cb -0.28 -1.28 -0.04 0.00 2.01 0.00 0.00 34.83 35.24 3kr4 s MET 433 CO 0.02 -0.03 0.10 0.08 -0.01 0.00 0.00 175.02 175.18 3kr4 s VAL 434 N -2.96 4.96 0.17 -6.03 1.01 -1.26 -4.57 120.40 111.73 3kr4 s VAL 434 Ca 0.33 0.04 -0.23 0.00 0.00 0.00 0.00 61.98 62.12 3kr4 s VAL 434 Cb 0.06 -3.28 0.06 0.00 0.00 0.00 0.00 36.38 33.23 3kr4 s VAL 434 CO 0.15 0.40 0.64 -0.55 0.00 0.00 0.00 175.10 175.73 3kr4 s SER 435 N 0.83 -0.51 0.64 3.32 0.15 -1.26 -4.98 113.70 111.89 3kr4 s SER 435 Ca 0.05 -0.10 0.37 0.00 0.70 0.00 0.00 55.95 56.97 3kr4 s SER 435 Cb -0.13 0.61 2.09 0.00 -1.71 0.00 0.00 66.02 66.88 3kr4 s SER 435 CO 0.02 -1.01 2.26 0.07 1.20 0.00 0.00 173.24 175.78 3kr4 h LYS 436 N 2.00 0.00 -0.02 5.44 2.10 -1.97 -3.10 116.57 121.02 3kr4 h LYS 436 Ca -0.31 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 58.34 3kr4 h LYS 436 Cb 1.30 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 32.63 3kr4 h LYS 436 CO 0.35 0.00 -0.09 0.09 -2.00 0.00 0.00 179.45 177.80 3kr4 n ASN 437 N -3.37 1.75 -4.78 7.07 5.03 -1.26 -4.99 115.26 114.71 3kr4 n ASN 437 Ca -0.02 -1.48 -0.33 0.00 0.87 0.00 0.00 54.58 53.61 3kr4 n ASN 437 Cb 0.14 0.07 0.02 0.00 -1.02 0.00 0.00 39.78 38.98 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 -2.14 5.60 0.66 6.41 0.01 -1.17 -3.60 113.70 119.46 3kr4 s SER 438 Ca 0.32 1.97 -0.16 0.00 1.31 0.00 0.00 55.95 59.39 3kr4 s SER 438 Cb 0.20 -2.55 0.00 0.00 0.21 0.00 0.00 66.02 63.88 3kr4 s SER 438 CO 0.38 -1.30 1.16 -0.72 0.41 0.00 0.00 173.24 173.18 3kr4 s TYR 439 N -2.21 2.39 0.17 2.43 1.13 -1.26 -4.85 117.35 115.16 3kr4 s TYR 439 Ca 0.67 1.56 0.09 0.00 -1.41 0.00 0.00 57.07 57.99 3kr4 s TYR 439 Cb -0.19 -3.33 -0.04 0.00 -1.10 0.00 0.00 41.96 37.29 3kr4 s TYR 439 CO 0.34 -2.08 -0.12 1.03 -2.51 0.00 0.00 175.55 172.22 3kr4 s ARG 440 N -3.83 1.99 0.16 -3.49 0.52 -1.26 -4.62 118.95 108.42 3kr4 s ARG 440 Ca 0.72 -1.28 -0.34 0.00 -0.52 0.00 0.00 55.73 54.31 3kr4 s ARG 440 Cb -0.25 -2.13 -0.15 0.00 0.52 0.00 0.00 34.95 32.94 3kr4 s ARG 440 CO 0.40 0.44 1.32 -2.30 0.02 0.00 0.00 175.30 175.18 3kr4 n PRO 441 N 0.14 1.49 0.00 3.54 -0.02 -1.26 -1.53 135.00 137.36 3kr4 n PRO 441 Ca -0.11 0.53 0.00 0.00 -2.02 0.00 0.00 63.50 61.90 3kr4 n PRO 441 Cb 0.55 -2.14 0.00 0.00 -0.02 0.00 0.00 33.50 31.89 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 2.39 3.42 3.72 -1.23 0.00 0.23 -5.02 105.19 108.71 3kr4 n GLY 442 Ca 0.15 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.77 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 0.00 2.81 -4.44 1.61 9.92 -0.58 -4.58 116.55 121.29 3kr4 n ASP 443 Ca 0.00 1.12 -0.36 0.00 -0.53 0.00 0.00 54.79 55.02 3kr4 n ASP 443 Cb 0.00 -1.53 -0.13 0.00 -0.64 0.00 0.00 41.12 38.82 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 -1.19 4.13 0.22 0.53 1.01 -1.26 -1.33 121.20 123.30 3kr4 s ILE 444 Ca 0.61 -0.24 0.10 0.00 0.00 0.00 0.00 60.65 61.12 3kr4 s ILE 444 Cb -0.49 -2.91 -0.05 0.00 0.01 0.00 0.00 42.46 39.03 3kr4 s ILE 444 CO 0.58 0.38 -0.19 0.27 0.00 0.00 0.00 174.94 175.98 3kr4 s ILE 445 N 1.39 2.11 -0.21 2.92 -4.36 -0.14 -4.91 121.20 117.99 3kr4 s ILE 445 Ca 0.05 -2.18 -0.02 0.00 -0.26 0.00 0.00 60.65 58.23 3kr4 s ILE 445 Cb -0.15 -2.10 -0.00 0.00 1.25 0.00 0.00 42.46 41.47 3kr4 s ILE 445 CO 0.02 -0.39 -0.09 -0.89 0.24 0.00 0.00 174.94 173.84 3kr4 s THR 446 N -2.39 2.99 0.77 8.37 2.01 -1.26 0.10 115.64 126.23 3kr4 s THR 446 Ca 0.23 -0.62 -0.12 0.00 0.31 0.00 0.00 61.69 61.49 3kr4 s THR 446 Cb -0.05 -2.33 0.05 0.00 0.01 0.00 0.00 72.50 70.18 3kr4 s THR 446 CO 0.10 0.46 1.11 0.00 -0.69 0.00 0.00 174.62 175.60 3kr4 s ALA 447 N 1.41 2.51 -0.52 7.40 0.00 -0.35 -2.39 121.76 129.81 3kr4 s ALA 447 Ca 0.05 -0.32 0.20 0.00 0.00 0.00 0.00 51.96 51.89 3kr4 s ALA 447 Cb -0.14 -3.06 0.89 0.00 0.00 0.00 0.00 23.12 20.82 3kr4 s ALA 447 CO -0.06 -1.53 1.60 -1.13 0.00 0.00 0.00 175.76 174.64 3kr4 n SER 448 N -3.28 0.48 -1.56 0.00 3.41 -0.96 -0.63 113.62 111.09 3kr4 n SER 448 Ca 0.07 0.65 0.08 0.00 -0.26 0.00 0.00 58.87 59.41 3kr4 n SER 448 Cb 0.57 -0.74 0.34 0.00 -0.26 0.00 0.00 64.21 64.12 3kr4 n SER 448 CO 0.00 0.00 0.00 -0.46 -0.16 0.00 0.00 175.04 174.42 3kr4 n ASN 449 N -2.07 4.63 0.00 4.04 6.94 -1.26 -4.94 115.26 122.59 3kr4 n ASN 449 Ca 0.01 -2.53 0.00 0.00 -0.02 0.00 0.00 54.58 52.04 3kr4 n ASN 449 Cb 0.15 -0.59 0.00 0.00 -2.36 0.00 0.00 39.78 36.98 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 0.92 1.91 3.72 4.83 0.00 0.20 -5.02 105.19 111.75 3kr4 n GLY 450 Ca 0.24 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.84 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 -0.17 4.45 0.18 1.61 1.02 -1.26 -4.77 119.74 120.80 3kr4 s LYS 451 Ca 0.00 1.81 -0.20 0.00 0.02 0.00 0.00 55.97 57.60 3kr4 s LYS 451 Cb 0.00 -3.31 -0.08 0.00 -0.52 0.00 0.00 37.83 33.92 3kr4 s LYS 451 CO 0.00 -0.20 0.69 0.95 -0.92 0.00 0.00 175.35 175.87 3kr4 s THR 452 N 0.69 4.59 -0.09 2.17 -4.23 -1.26 -1.22 115.64 116.30 3kr4 s THR 452 Ca 0.57 1.30 0.02 0.00 -1.18 0.00 0.00 61.69 62.39 3kr4 s THR 452 Cb -0.31 -3.90 0.02 0.00 1.34 0.00 0.00 72.50 69.65 3kr4 s THR 452 CO 0.31 0.32 -0.13 -0.63 -0.54 0.00 0.00 174.62 173.96 3kr4 s ILE 453 N -1.39 1.26 -0.34 2.99 1.01 0.11 -2.11 121.20 122.74 3kr4 s ILE 453 Ca 0.39 -0.52 -0.23 0.00 0.00 0.00 0.00 60.65 60.29 3kr4 s ILE 453 Cb -0.18 -1.17 0.01 0.00 0.01 0.00 0.00 42.46 41.13 3kr4 s ILE 453 CO 0.21 0.39 0.78 -0.70 0.00 0.00 0.00 174.94 175.63 3kr4 s GLU 454 N 0.93 3.83 -0.24 2.79 2.12 -0.05 -0.97 118.70 127.11 3kr4 s GLU 454 Ca -0.09 0.41 -0.29 0.00 0.36 0.00 0.00 54.97 55.37 3kr4 s GLU 454 Cb -0.15 -3.78 -0.03 0.00 0.26 0.00 0.00 34.13 30.44 3kr4 s GLU 454 CO 0.00 -0.78 1.68 0.08 -0.54 0.00 0.00 175.26 175.70 3kr4 s VAL 455 N 3.04 3.61 -0.36 3.70 1.01 -0.44 -1.35 120.40 129.60 3kr4 s VAL 455 Ca 0.32 0.67 0.22 0.00 0.00 0.00 0.00 61.98 63.18 3kr4 s VAL 455 Cb -0.14 -3.66 -0.28 0.00 0.00 0.00 0.00 36.38 32.31 3kr4 s VAL 455 CO 0.15 -0.32 0.67 0.61 0.00 0.00 0.00 175.10 176.21 3kr4 n GLY 456 N 4.88 -1.04 3.54 4.51 0.00 -1.26 0.78 105.19 116.60 3kr4 n GLY 456 Ca 0.20 -0.52 -0.01 0.00 0.00 0.00 0.00 46.02 45.69 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 -4.07 -1.09 0.17 1.61 3.84 -1.26 -4.77 114.94 109.37 3kr4 s ASN 457 Ca -0.02 1.41 0.16 0.00 0.21 0.00 0.00 52.86 54.62 3kr4 s ASN 457 Cb 0.14 2.19 0.76 0.00 -0.55 0.00 0.00 41.25 43.80 3kr4 s ASN 457 CO 0.88 -0.23 1.50 0.35 -2.79 0.00 0.00 177.10 176.82 3kr4 n THR 458 N 5.44 1.17 1.10 -5.21 -2.24 -1.26 -1.35 114.28 111.92 3kr4 n THR 458 Ca -0.10 0.44 0.13 0.00 -2.27 0.00 0.00 64.05 62.25 3kr4 n THR 458 Cb 0.49 -1.37 0.50 0.00 -2.10 0.00 0.00 70.33 67.86 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 -1.94 0.27 -2.61 3.42 2.03 -1.01 -3.58 116.55 113.13 3kr4 n ASP 459 Ca 0.01 0.00 -0.30 0.00 0.52 0.00 0.00 54.79 55.02 3kr4 n ASP 459 Cb 0.11 -0.15 -0.04 0.00 -0.72 0.00 0.00 41.12 40.32 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 -1.37 6.48 0.07 -1.67 0.00 -0.46 -4.64 120.51 118.92 3kr4 n ALA 460 Ca 0.08 -3.28 -0.05 0.00 0.00 0.00 0.00 53.44 50.20 3kr4 n ALA 460 Cb 0.32 -2.15 -0.09 0.00 0.00 0.00 0.00 19.45 17.53 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 3.08 0.00 -0.55 0.00 9.09 -1.79 -3.36 114.58 121.05 3kr4 h GLU 461 Ca 0.43 0.00 0.01 0.00 0.05 0.00 0.00 59.36 59.85 3kr4 h GLU 461 Cb 0.59 0.00 -0.03 0.00 -1.65 0.00 0.00 28.75 27.66 3kr4 h GLU 461 CO 0.99 0.81 0.36 0.78 0.05 0.00 0.00 179.01 182.00 3kr4 h GLY 462 N 3.19 0.78 2.00 1.06 0.00 -1.92 -2.27 103.07 105.91 3kr4 h GLY 462 Ca -0.04 -0.28 -0.04 0.00 0.00 0.00 0.00 47.33 46.97 3kr4 h GLY 462 CO 0.11 0.27 -0.17 0.07 0.00 0.00 0.00 176.54 176.82 3kr4 h ARG 463 N 0.73 0.00 -0.14 4.80 0.11 -1.94 -0.35 114.38 117.59 3kr4 h ARG 463 Ca 0.21 0.00 -0.09 0.00 0.10 0.00 0.00 59.98 60.20 3kr4 h ARG 463 Cb -0.07 0.00 0.00 0.00 1.11 0.00 0.00 29.97 31.02 3kr4 h ARG 463 CO -0.05 0.17 -0.26 -0.07 0.10 0.00 0.00 179.97 179.85 3kr4 h LEU 464 N 0.00 0.47 -0.43 0.08 3.38 -1.59 0.60 115.31 117.81 3kr4 h LEU 464 Ca -0.00 -0.55 -0.12 0.00 0.09 0.00 0.00 57.88 57.30 3kr4 h LEU 464 Cb 0.35 -0.13 -0.01 0.00 0.09 0.00 0.00 40.66 40.96 3kr4 h LEU 464 CO 0.02 0.93 -0.19 0.71 0.09 0.00 0.00 178.44 180.00 3kr4 h THR 465 N 0.02 1.28 -0.70 0.22 1.35 -1.19 -2.95 112.91 110.93 3kr4 h THR 465 Ca 0.01 -1.33 -0.04 0.00 -0.55 0.00 0.00 66.41 64.49 3kr4 h THR 465 Cb 0.85 1.22 -0.03 0.00 -1.73 0.00 0.00 68.15 68.46 3kr4 h THR 465 CO 0.06 0.45 0.26 -0.07 -0.25 0.00 0.00 175.52 175.97 3kr4 h LEU 466 N 0.72 0.97 -0.17 3.87 3.38 -1.06 -1.76 115.31 121.26 3kr4 h LEU 466 Ca 0.10 -0.15 0.05 0.00 0.09 0.00 0.00 57.88 57.96 3kr4 h LEU 466 Cb 0.75 -0.25 -0.07 0.00 0.09 0.00 0.00 40.66 41.18 3kr4 h LEU 466 CO 0.06 0.88 -0.41 0.00 0.09 0.00 0.00 178.44 179.06 3kr4 h ALA 467 N 1.26 -0.53 -0.30 1.53 0.00 -0.70 0.41 119.26 120.93 3kr4 h ALA 467 Ca 0.23 0.01 -0.07 0.00 0.00 0.00 0.00 54.91 55.08 3kr4 h ALA 467 Cb 0.23 0.78 -0.02 0.00 0.00 0.00 0.00 17.79 18.78 3kr4 h ALA 467 CO -0.02 -0.90 -0.10 -0.44 0.00 0.00 0.00 179.25 177.80 3kr4 h ASP 468 N -0.45 0.47 0.10 0.00 3.32 -1.48 -2.04 116.42 116.35 3kr4 h ASP 468 Ca 0.09 -0.11 -0.10 0.00 0.02 0.00 0.00 57.03 56.92 3kr4 h ASP 468 Cb 0.61 -0.13 -0.01 0.00 0.22 0.00 0.00 39.33 40.02 3kr4 h ASP 468 CO -0.42 0.62 -0.33 0.00 -1.72 0.00 0.00 179.24 177.39 3kr4 h ALA 469 N 1.44 1.14 -0.35 3.45 0.00 -0.33 -1.84 119.26 122.77 3kr4 h ALA 469 Ca 0.09 -0.37 -0.14 0.00 0.00 0.00 0.00 54.91 54.49 3kr4 h ALA 469 Cb 0.46 -0.10 -0.01 0.00 0.00 0.00 0.00 17.79 18.14 3kr4 h ALA 469 CO 0.03 0.55 -0.33 -0.07 0.00 0.00 0.00 179.25 179.43 3kr4 h LEU 470 N 0.29 0.89 -0.09 0.00 3.38 0.15 0.20 115.31 120.12 3kr4 h LEU 470 Ca 0.04 -0.46 -0.00 0.00 0.09 0.00 0.00 57.88 57.54 3kr4 h LEU 470 Cb 0.72 -0.25 -0.00 0.00 0.09 0.00 0.00 40.66 41.22 3kr4 h LEU 470 CO 0.06 1.17 0.06 0.58 0.09 0.00 0.00 178.44 180.39 3kr4 h VAL 471 N 0.62 1.05 -0.38 1.22 2.07 -1.28 0.18 116.25 119.73 3kr4 h VAL 471 Ca 0.06 -0.12 0.06 0.00 0.82 0.00 0.00 66.70 67.52 3kr4 h VAL 471 Cb 0.91 0.96 -0.06 0.00 -1.52 0.00 0.00 31.29 31.58 3kr4 h VAL 471 CO 0.08 0.04 0.03 0.22 0.02 0.00 0.00 177.57 177.97 3kr4 h TYR 472 N 0.10 0.04 -0.35 1.57 3.20 -1.24 -2.14 116.97 118.15 3kr4 h TYR 472 Ca 0.03 0.03 0.03 0.00 3.14 0.00 0.00 58.73 61.96 3kr4 h TYR 472 Cb 0.02 0.04 -0.03 0.00 1.54 0.00 0.00 36.73 38.29 3kr4 h TYR 472 CO -0.06 -0.03 0.14 0.00 -1.64 0.00 0.00 178.16 176.57 3kr4 h ALA 473 N 1.31 0.42 -0.49 1.82 0.00 0.09 -2.62 119.26 119.80 3kr4 h ALA 473 Ca 0.18 0.03 -0.02 0.00 0.00 0.00 0.00 54.91 55.10 3kr4 h ALA 473 Cb 0.24 -0.01 -0.02 0.00 0.00 0.00 0.00 17.79 18.00 3kr4 h ALA 473 CO -0.28 -0.24 0.21 1.49 0.00 0.00 0.00 179.25 180.43 3kr4 h GLU 474 N 0.31 0.69 0.00 0.00 4.81 -0.46 -1.64 114.58 118.29 3kr4 h GLU 474 Ca 0.15 -0.09 0.00 0.00 -0.13 0.00 0.00 59.36 59.30 3kr4 h GLU 474 Cb 0.10 -0.13 0.00 0.00 0.63 0.00 0.00 28.75 29.35 3kr4 h GLU 474 CO -0.14 0.55 0.00 0.87 -0.73 0.00 0.00 179.01 179.56 3kr4 h LYS 475 N 0.69 0.00 0.00 1.92 1.57 -1.01 -1.56 116.57 118.18 3kr4 h LYS 475 Ca 0.17 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.95 3kr4 h LYS 475 Cb 0.11 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.42 3kr4 h LYS 475 CO -0.02 0.00 0.00 -0.07 -0.57 0.00 0.00 179.45 178.79 3kr4 h LEU 476 N 0.00 0.00 -2.36 2.94 3.38 -1.19 -3.48 115.31 114.60 3kr4 h LEU 476 Ca 0.00 0.00 -0.11 0.00 0.09 0.00 0.00 57.88 57.86 3kr4 h LEU 476 Cb 0.12 0.00 0.07 0.00 0.09 0.00 0.00 40.66 40.94 3kr4 h LEU 476 CO 0.00 0.00 -0.31 0.61 0.09 0.00 0.00 178.44 178.83 3kr4 n GLY 477 N 0.60 0.14 3.95 0.83 0.00 -0.59 -5.05 105.19 105.07 3kr4 n GLY 477 Ca 0.04 -0.10 -0.21 0.00 0.00 0.00 0.00 46.02 45.75 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 -3.14 4.94 0.07 1.61 -7.23 -1.26 -4.95 120.40 110.43 3kr4 s VAL 478 Ca 0.09 -1.05 -0.13 0.00 -1.81 0.00 0.00 61.98 59.08 3kr4 s VAL 478 Cb -0.01 -3.72 -0.26 0.00 0.56 0.00 0.00 36.38 32.95 3kr4 s VAL 478 CO 0.28 -0.30 1.15 0.44 -0.31 0.00 0.00 175.10 176.35 3kr4 h ASP 479 N 1.17 0.86 -3.91 4.85 3.32 -0.87 -3.47 116.42 118.36 3kr4 h ASP 479 Ca -0.50 -0.75 -0.35 0.00 0.02 0.00 0.00 57.03 55.45 3kr4 h ASP 479 Cb 1.24 -0.27 -0.29 0.00 0.22 0.00 0.00 39.33 40.23 3kr4 h ASP 479 CO 0.60 1.55 -0.76 -0.31 -1.72 0.00 0.00 179.24 178.60 3kr4 s TYR 480 N -3.11 0.58 -0.18 4.55 2.02 -1.15 -3.87 117.35 116.19 3kr4 s TYR 480 Ca -0.09 -0.11 -0.01 0.00 -0.37 0.00 0.00 57.07 56.49 3kr4 s TYR 480 Cb 0.06 -0.38 0.00 0.00 -0.40 0.00 0.00 41.96 41.24 3kr4 s TYR 480 CO 0.92 -0.02 -0.14 0.42 -1.57 0.00 0.00 175.55 175.17 3kr4 s ILE 481 N -0.08 2.68 -0.18 2.71 1.01 -0.13 -1.38 121.20 125.83 3kr4 s ILE 481 Ca 0.02 -0.75 0.01 0.00 0.00 0.00 0.00 60.65 59.93 3kr4 s ILE 481 Cb -0.03 -2.16 0.02 0.00 0.01 0.00 0.00 42.46 40.30 3kr4 s ILE 481 CO -0.00 0.50 -0.19 -0.69 0.00 0.00 0.00 174.94 174.55 3kr4 s VAL 482 N 1.13 2.16 0.04 2.92 1.01 -0.27 -1.02 120.40 126.37 3kr4 s VAL 482 Ca 0.01 -0.91 0.00 0.00 0.00 0.00 0.00 61.98 61.08 3kr4 s VAL 482 Cb -0.14 -1.91 -0.04 0.00 0.00 0.00 0.00 36.38 34.29 3kr4 s VAL 482 CO -0.05 0.53 0.14 1.51 0.00 0.00 0.00 175.10 177.24 3kr4 s ASP 483 N 1.23 5.98 -0.05 3.32 1.47 -0.02 -0.66 116.67 127.94 3kr4 s ASP 483 Ca 0.03 0.18 0.02 0.00 1.18 0.00 0.00 52.55 53.96 3kr4 s ASP 483 Cb -0.13 -1.76 0.01 0.00 -0.34 0.00 0.00 42.92 40.69 3kr4 s ASP 483 CO -0.11 0.21 -0.11 -0.51 0.68 0.00 0.00 175.17 175.33 3kr4 s ILE 484 N -1.38 1.01 -0.23 2.11 2.07 0.55 -0.37 121.20 124.97 3kr4 s ILE 484 Ca 0.29 -0.42 -0.23 0.00 -1.41 0.00 0.00 60.65 58.88 3kr4 s ILE 484 Cb -0.12 -0.92 0.06 0.00 0.13 0.00 0.00 42.46 41.60 3kr4 s ILE 484 CO 0.22 0.32 0.64 0.00 -1.91 0.00 0.00 174.94 174.21 3kr4 s ALA 485 N 0.57 -1.60 -1.42 1.50 0.00 -0.33 -1.36 121.76 119.12 3kr4 s ALA 485 Ca -0.11 1.77 -0.14 0.00 0.00 0.00 0.00 51.96 53.47 3kr4 s ALA 485 Cb -0.14 -0.97 0.05 0.00 0.00 0.00 0.00 23.12 22.07 3kr4 s ALA 485 CO 0.03 -0.31 2.13 0.25 0.00 0.00 0.00 175.76 177.85 3kr4 n THR 486 N 2.57 3.58 -0.06 0.00 -2.24 -1.26 -0.29 114.28 116.58 3kr4 n THR 486 Ca -0.14 -3.27 -0.22 0.00 -2.27 0.00 0.00 64.05 58.15 3kr4 n THR 486 Cb 0.56 -2.56 -0.12 0.00 -2.10 0.00 0.00 70.33 66.11 3kr4 n THR 486 CO 0.00 0.00 0.00 0.25 -0.57 0.00 0.00 175.07 174.75 3kr4 h LEU 487 N 10.27 0.16 -7.87 3.22 5.85 -1.92 -3.44 115.31 121.59 3kr4 h LEU 487 Ca 0.54 -0.68 -0.39 0.00 0.84 0.00 0.00 57.88 58.19 3kr4 h LEU 487 Cb 0.68 -0.05 -0.31 0.00 0.37 0.00 0.00 40.66 41.34 3kr4 h LEU 487 CO 1.80 1.61 -0.77 0.42 -0.34 0.00 0.00 178.44 181.17 3kr4 s THR 488 N -2.43 0.58 0.51 1.05 -4.23 -1.26 -4.96 115.64 104.91 3kr4 s THR 488 Ca -0.26 -0.23 0.30 0.00 -1.18 0.00 0.00 61.69 60.32 3kr4 s THR 488 Cb 0.06 -0.54 0.34 0.00 1.34 0.00 0.00 72.50 73.69 3kr4 s THR 488 CO 0.66 0.20 2.18 1.23 -0.54 0.00 0.00 174.62 178.36 3kr4 h GLY 489 N 6.57 0.00 2.00 3.99 0.00 -1.94 -2.57 103.07 111.11 3kr4 h GLY 489 Ca -0.34 0.00 0.00 0.00 0.00 0.00 0.00 47.33 46.99 3kr4 h GLY 489 CO 0.49 0.00 0.00 0.00 0.00 0.00 0.00 176.54 177.03 3kr4 h ALA 490 N 1.95 1.00 -0.39 3.60 0.00 -1.97 -2.15 119.26 121.30 3kr4 h ALA 490 Ca -0.00 0.00 0.01 0.00 0.00 0.00 0.00 54.91 54.92 3kr4 h ALA 490 Cb 0.15 0.00 -0.02 0.00 0.00 0.00 0.00 17.79 17.92 3kr4 h ALA 490 CO 0.01 0.00 0.26 0.52 0.00 0.00 0.00 179.25 180.04 3kr4 h MET 491 N 0.00 0.49 0.00 0.00 2.86 -1.86 -1.06 114.93 115.37 3kr4 h MET 491 Ca 0.00 -0.03 -0.01 0.00 -2.06 0.00 0.00 59.70 57.60 3kr4 h MET 491 Cb 0.01 -0.11 -0.00 0.00 0.06 0.00 0.00 31.60 31.56 3kr4 h MET 491 CO 0.00 0.33 -0.05 -0.07 1.06 0.00 0.00 176.91 178.17 3kr4 h LEU 492 N 0.51 0.00 0.00 1.22 3.38 -1.62 0.15 115.31 118.95 3kr4 h LEU 492 Ca 0.15 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.12 3kr4 h LEU 492 Cb -0.02 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.73 3kr4 h LEU 492 CO -0.03 0.05 -1.03 -1.22 0.09 0.00 0.00 178.44 176.30 3kr4 n TYR 493 N -3.83 0.08 -0.07 1.13 4.02 -0.45 -3.45 117.16 114.59 3kr4 n TYR 493 Ca -0.03 0.02 -0.13 0.00 -0.01 0.00 0.00 57.90 57.76 3kr4 n TYR 493 Cb 0.15 -0.23 -0.04 0.00 -0.02 0.00 0.00 39.34 39.20 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 -1.72 1.62 -0.03 7.72 3.41 -0.80 -4.83 113.62 118.99 3kr4 n SER 494 Ca 0.03 0.27 0.01 0.00 -0.26 0.00 0.00 58.87 58.92 3kr4 n SER 494 Cb 0.39 -0.63 -0.10 0.00 -0.26 0.00 0.00 64.21 63.61 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 -4.10 0.00 0.00 1.04 4.77 -0.12 -5.10 117.00 113.49 3kr4 n LEU 495 Ca -0.23 0.00 0.00 0.00 -0.03 0.00 0.00 56.01 55.75 3kr4 n LEU 495 Cb 0.55 0.14 0.00 0.00 -2.33 0.00 0.00 43.42 41.78 3kr4 n LEU 495 CO 0.10 0.14 0.00 0.61 -1.33 0.00 0.00 177.39 176.91 3kr4 n GLY 496 N 1.96 0.06 0.07 -0.72 0.00 -0.25 -4.35 105.19 101.96 3kr4 n GLY 496 Ca -0.10 -1.17 0.11 0.00 0.00 0.00 0.00 46.02 44.86 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 0.00 -0.07 2.61 -2.24 -1.26 -4.21 114.28 109.11 3kr4 n THR 497 Ca 0.00 -0.04 -0.18 0.00 -2.27 0.00 0.00 64.05 61.56 3kr4 n THR 497 Cb 0.00 0.76 -0.13 0.00 -2.10 0.00 0.00 70.33 68.86 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 -1.27 1.76 -4.43 3.42 7.64 -1.26 -4.29 113.62 115.19 3kr4 n SER 498 Ca 0.06 0.05 -0.33 0.00 1.01 0.00 0.00 58.87 59.66 3kr4 n SER 498 Cb 0.35 -0.42 -0.14 0.00 -1.01 0.00 0.00 64.21 62.99 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 -2.54 2.79 0.54 1.43 4.12 -1.26 -4.53 117.35 117.91 3kr4 s TYR 499 Ca -0.25 -0.41 -0.16 0.00 0.02 0.00 0.00 57.07 56.27 3kr4 s TYR 499 Cb 0.08 -1.77 -0.06 0.00 -1.52 0.00 0.00 41.96 38.69 3kr4 s TYR 499 CO 0.70 -0.03 1.01 0.00 0.02 0.00 0.00 175.55 177.26 3kr4 s ALA 500 N -0.10 2.97 -0.04 3.71 0.00 -0.62 -4.63 121.76 123.05 3kr4 s ALA 500 Ca -0.01 0.24 -0.14 0.00 0.00 0.00 0.00 51.96 52.05 3kr4 s ALA 500 Cb -0.14 -3.15 -0.05 0.00 0.00 0.00 0.00 23.12 19.78 3kr4 s ALA 500 CO 0.03 -0.42 0.36 0.20 0.00 0.00 0.00 175.76 175.93 3kr4 s GLY 501 N -3.00 2.40 -0.09 0.00 0.00 -1.07 -0.32 107.32 105.24 3kr4 s GLY 501 Ca 0.60 -0.31 0.03 0.00 0.00 0.00 0.00 44.72 45.05 3kr4 s GLY 501 CO 0.33 0.11 -0.19 0.54 0.00 0.00 0.00 173.10 173.90 3kr4 s VAL 502 N -0.86 2.59 0.19 1.40 0.11 -0.40 -0.50 120.40 122.92 3kr4 s VAL 502 Ca 0.22 -0.86 0.09 0.00 -2.93 0.00 0.00 61.98 58.50 3kr4 s VAL 502 Cb -0.16 -2.01 -0.04 0.00 -1.53 0.00 0.00 36.38 32.64 3kr4 s VAL 502 CO 0.11 0.56 -0.17 -0.36 -3.33 0.00 0.00 175.10 171.90 3kr4 s PHE 503 N -0.04 1.83 0.03 1.54 0.08 -0.31 -0.78 117.98 120.33 3kr4 s PHE 503 Ca -0.05 -0.49 -0.29 0.00 0.12 0.00 0.00 56.93 56.22 3kr4 s PHE 503 Cb -0.14 -0.88 0.10 0.00 -0.57 0.00 0.00 43.02 41.53 3kr4 s PHE 503 CO 0.04 0.37 1.18 0.20 -0.10 0.00 0.00 175.22 176.92 3kr4 s GLY 504 N -2.93 -0.36 0.00 4.36 0.00 -1.26 -0.53 107.32 106.60 3kr4 s GLY 504 Ca 0.19 0.56 0.21 0.00 0.00 0.00 0.00 44.72 45.68 3kr4 s GLY 504 CO 0.07 0.10 1.43 1.16 0.00 0.00 0.00 173.10 175.87 3kr4 n ASN 505 N -0.47 3.59 -3.60 1.64 0.23 -0.67 -4.83 115.26 111.16 3kr4 n ASN 505 Ca -0.08 -1.98 -0.11 0.00 -0.53 0.00 0.00 54.58 51.88 3kr4 n ASN 505 Cb 0.62 -0.34 -0.11 0.00 -2.08 0.00 0.00 39.78 37.87 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 -1.22 0.18 0.29 0.53 3.84 -1.26 -4.88 114.94 112.42 3kr4 s ASN 506 Ca 0.41 0.63 0.04 0.00 0.21 0.00 0.00 52.86 54.15 3kr4 s ASN 506 Cb 0.23 0.99 0.44 0.00 -0.55 0.00 0.00 41.25 42.36 3kr4 s ASN 506 CO 0.30 -0.25 1.73 -0.33 -2.79 0.00 0.00 177.10 175.76 3kr4 h GLU 507 N 8.23 0.41 -0.50 0.43 5.08 -1.97 -1.68 114.58 124.59 3kr4 h GLU 507 Ca -0.16 -0.16 -0.10 0.00 -1.00 0.00 0.00 59.36 57.95 3kr4 h GLU 507 Cb 1.12 -0.02 -0.02 0.00 0.50 0.00 0.00 28.75 30.33 3kr4 h GLU 507 CO 0.16 0.66 -0.07 0.93 -1.00 0.00 0.00 179.01 179.69 3kr4 h GLU 508 N 0.37 0.93 -0.36 2.33 3.07 -1.99 -1.23 114.58 117.69 3kr4 h GLU 508 Ca 0.05 -0.33 -0.00 0.00 -0.50 0.00 0.00 59.36 58.58 3kr4 h GLU 508 Cb 0.68 -0.07 -0.02 0.00 -0.84 0.00 0.00 28.75 28.51 3kr4 h GLU 508 CO 0.05 0.98 0.21 1.25 -1.40 0.00 0.00 179.01 180.11 3kr4 h LEU 509 N 0.79 0.43 -0.39 1.33 5.85 -1.88 -1.71 115.31 119.73 3kr4 h LEU 509 Ca 0.13 -0.06 0.06 0.00 0.84 0.00 0.00 57.88 58.85 3kr4 h LEU 509 Cb 0.61 -0.11 -0.05 0.00 0.37 0.00 0.00 40.66 41.48 3kr4 h LEU 509 CO 0.04 0.37 0.09 0.40 -0.34 0.00 0.00 178.44 178.99 3kr4 h ILE 510 N 0.47 0.82 -0.88 4.05 2.04 -1.15 -1.65 117.51 121.20 3kr4 h ILE 510 Ca 0.13 -0.08 0.06 0.00 1.00 0.00 0.00 64.86 65.97 3kr4 h ILE 510 Cb 0.01 0.58 -0.06 0.00 -0.74 0.00 0.00 36.82 36.62 3kr4 h ILE 510 CO -0.02 0.04 0.58 0.78 0.00 0.00 0.00 178.15 179.52 3kr4 h ASN 511 N 0.22 0.89 -0.98 1.72 2.35 -1.08 -0.53 115.58 118.18 3kr4 h ASN 511 Ca 0.18 0.00 0.01 0.00 -0.55 0.00 0.00 56.30 55.94 3kr4 h ASN 511 Cb 0.21 -0.19 -0.05 0.00 0.05 0.00 0.00 38.32 38.34 3kr4 h ASN 511 CO -0.23 0.58 0.64 0.11 -1.65 0.00 0.00 177.43 176.88 3kr4 h LYS 512 N 1.02 1.29 -0.09 0.81 1.57 -0.54 0.21 116.57 120.83 3kr4 h LYS 512 Ca 0.37 -0.08 -0.02 0.00 -1.87 0.00 0.00 60.65 59.05 3kr4 h LYS 512 Cb 0.17 -0.29 -0.00 0.00 0.08 0.00 0.00 32.23 32.19 3kr4 h LYS 512 CO -0.13 0.86 -0.03 0.82 -0.57 0.00 0.00 179.45 180.40 3kr4 h ILE 513 N 1.33 1.30 -0.85 1.86 1.08 -0.61 0.87 117.51 122.49 3kr4 h ILE 513 Ca 0.36 -0.98 0.12 0.00 -0.39 0.00 0.00 64.86 63.97 3kr4 h ILE 513 Cb -0.14 1.76 -0.08 0.00 -3.07 0.00 0.00 36.82 35.29 3kr4 h ILE 513 CO -0.08 0.28 0.47 -0.07 -0.69 0.00 0.00 178.15 178.06 3kr4 h LEU 514 N -0.15 0.64 -0.16 1.44 3.38 -0.91 0.30 115.31 119.84 3kr4 h LEU 514 Ca 0.02 0.07 -0.00 0.00 0.09 0.00 0.00 57.88 58.06 3kr4 h LEU 514 Cb 0.45 -0.05 -0.01 0.00 0.09 0.00 0.00 40.66 41.14 3kr4 h LEU 514 CO 0.01 0.33 0.09 -0.61 0.09 0.00 0.00 178.44 178.35 3kr4 h GLN 515 N 0.74 0.22 -0.35 1.13 5.75 -0.32 -1.91 115.11 120.37 3kr4 h GLN 515 Ca 0.43 -0.02 -0.03 0.00 -0.15 0.00 0.00 58.65 58.88 3kr4 h GLN 515 Cb 0.49 -0.04 -0.02 0.00 1.07 0.00 0.00 27.48 28.98 3kr4 h GLN 515 CO -0.29 0.20 0.09 0.77 -2.65 0.00 0.00 178.83 176.95 3kr4 h SER 516 N 0.17 0.46 -0.90 -0.69 0.02 -0.24 -1.47 113.55 110.90 3kr4 h SER 516 Ca 0.06 -0.06 0.01 0.00 -0.84 0.00 0.00 61.79 60.96 3kr4 h SER 516 Cb 0.04 -0.12 -0.04 0.00 0.14 0.00 0.00 62.40 62.42 3kr4 h SER 516 CO -0.01 0.46 0.59 -1.28 -1.14 0.00 0.00 176.83 175.44 3kr4 h SER 517 N 0.50 1.04 -0.20 3.07 0.87 -0.05 -0.37 113.55 118.41 3kr4 h SER 517 Ca 0.12 -0.03 -0.03 0.00 -1.23 0.00 0.00 61.79 60.62 3kr4 h SER 517 Cb 0.18 -0.26 -0.01 0.00 -0.44 0.00 0.00 62.40 61.87 3kr4 h SER 517 CO -0.01 0.76 0.02 0.50 -0.53 0.00 0.00 176.83 177.58 3kr4 h LYS 518 N 1.22 0.33 0.00 2.24 3.64 -0.49 -2.03 116.57 121.48 3kr4 h LYS 518 Ca 0.33 -0.09 -0.12 0.00 -1.27 0.00 0.00 60.65 59.49 3kr4 h LYS 518 Cb -0.13 -0.04 -0.02 0.00 -0.41 0.00 0.00 32.23 31.64 3kr4 h LYS 518 CO -0.07 0.50 -0.63 1.79 -2.27 0.00 0.00 179.45 178.77 3kr4 h THR 519 N 0.12 0.91 0.00 1.00 1.35 -1.33 -3.11 112.91 111.85 3kr4 h THR 519 Ca 0.06 -2.31 0.00 0.00 -0.55 0.00 0.00 66.41 63.61 3kr4 h THR 519 Cb 0.33 2.43 0.00 0.00 -1.73 0.00 0.00 68.15 69.18 3kr4 h THR 519 CO 0.01 0.52 0.00 0.77 -0.25 0.00 0.00 175.52 176.56 3kr4 h SER 520 N 0.00 0.00 -2.90 5.36 4.64 -1.13 -3.47 113.55 116.06 3kr4 h SER 520 Ca -0.02 0.00 -0.38 0.00 -0.47 0.00 0.00 61.79 60.92 3kr4 h SER 520 Cb 1.44 0.00 -0.04 0.00 -0.31 0.00 0.00 62.40 63.49 3kr4 h SER 520 CO 0.07 0.00 -0.47 0.59 -0.87 0.00 0.00 176.83 176.15 3kr4 n ASN 521 N -2.58 -5.41 -4.34 4.97 3.02 -0.78 -4.83 115.26 105.31 3kr4 n ASN 521 Ca 0.05 0.09 -0.40 0.00 -0.03 0.00 0.00 54.58 54.29 3kr4 n ASN 521 Cb 0.45 -4.56 -0.11 0.00 -0.61 0.00 0.00 39.78 34.95 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 -4.84 2.76 0.25 3.52 2.02 -1.11 -4.96 118.70 116.33 3kr4 s GLU 522 Ca 0.00 -1.17 -0.30 0.00 0.02 0.00 0.00 54.97 53.52 3kr4 s GLU 522 Cb 0.00 -3.72 -0.09 0.00 0.10 0.00 0.00 34.13 30.42 3kr4 s GLU 522 CO 0.00 -0.76 1.10 -2.14 0.02 0.00 0.00 175.26 173.48 3kr4 s PRO 523 N 1.51 4.63 0.00 0.39 0.02 -1.26 -4.51 135.00 135.78 3kr4 s PRO 523 Ca 0.02 1.78 -0.02 0.00 0.02 0.00 0.00 61.00 62.80 3kr4 s PRO 523 Cb -0.20 -3.21 -0.01 0.00 0.02 0.00 0.00 34.50 31.10 3kr4 s PRO 523 CO 0.05 0.17 0.02 0.08 -0.33 0.00 0.00 177.00 177.00 3kr4 s VAL 524 N -0.89 0.07 -0.01 3.83 1.01 -1.26 -1.58 120.40 121.56 3kr4 s VAL 524 Ca 0.46 -0.54 0.04 0.00 0.00 0.00 0.00 61.98 61.94 3kr4 s VAL 524 Cb -0.31 -0.22 -0.01 0.00 0.00 0.00 0.00 36.38 35.84 3kr4 s VAL 524 CO 0.39 -0.30 -0.13 0.86 0.00 0.00 0.00 175.10 175.92 3kr4 s TRP 525 N -0.90 1.19 -0.11 5.22 -0.11 0.56 -4.89 118.94 119.90 3kr4 s TRP 525 Ca -0.10 -0.23 -0.28 0.00 1.22 0.00 0.00 56.10 56.71 3kr4 s TRP 525 Cb -0.06 -0.77 -0.02 0.00 -1.50 0.00 0.00 33.47 31.12 3kr4 s TRP 525 CO -0.00 -0.02 0.92 -0.46 -4.62 0.00 0.00 176.95 172.77 3kr4 s TRP 526 N -0.29 3.51 0.21 5.86 -0.00 -1.26 -1.27 118.94 125.70 3kr4 s TRP 526 Ca 0.05 1.48 0.10 0.00 -0.00 0.00 0.00 56.10 57.73 3kr4 s TRP 526 Cb -0.05 -3.09 -0.04 0.00 -0.00 0.00 0.00 33.47 30.28 3kr4 s TRP 526 CO -0.00 -0.17 -0.16 -0.51 -0.00 0.00 0.00 176.95 176.11 3kr4 s LEU 527 N 1.80 2.73 0.34 5.86 1.43 0.04 -4.91 118.68 125.97 3kr4 s LEU 527 Ca 0.45 -0.77 -0.09 0.00 -1.03 0.00 0.00 54.13 52.69 3kr4 s LEU 527 Cb -0.18 -1.39 -0.06 0.00 0.03 0.00 0.00 46.19 44.58 3kr4 s LEU 527 CO 0.18 0.09 0.67 -2.16 0.23 0.00 0.00 176.35 175.36 3kr4 s PRO 528 N -2.96 3.76 -0.44 1.29 0.04 -1.26 -4.39 135.00 131.03 3kr4 s PRO 528 Ca 0.25 0.32 -0.13 0.00 0.04 0.00 0.00 61.00 61.48 3kr4 s PRO 528 Cb -0.08 -2.51 0.07 0.00 0.04 0.00 0.00 34.50 32.03 3kr4 s PRO 528 CO 0.14 0.11 0.33 0.42 0.04 0.00 0.00 177.00 178.03 3kr4 s ILE 529 N -2.17 4.83 -0.45 0.56 1.01 -1.26 -4.83 121.20 118.89 3kr4 s ILE 529 Ca 0.49 -1.15 -0.21 0.00 0.00 0.00 0.00 60.65 59.78 3kr4 s ILE 529 Cb -0.11 -3.88 0.03 0.00 0.01 0.00 0.00 42.46 38.51 3kr4 s ILE 529 CO 0.28 -0.51 0.66 -0.63 0.00 0.00 0.00 174.94 174.74 3kr4 s ILE 530 N 1.56 4.80 0.24 2.92 1.01 -1.26 -4.92 121.20 125.56 3kr4 s ILE 530 Ca 0.04 0.05 0.29 0.00 0.00 0.00 0.00 60.65 61.03 3kr4 s ILE 530 Cb -0.23 -4.24 0.31 0.00 0.01 0.00 0.00 42.46 38.31 3kr4 s ILE 530 CO 0.05 -0.66 1.98 0.78 0.00 0.00 0.00 174.94 177.09 3kr4 h ASN 531 N 8.92 0.00 -0.39 3.58 2.35 -1.99 -2.61 115.58 125.44 3kr4 h ASN 531 Ca -0.26 0.00 0.11 0.00 -0.55 0.00 0.00 56.30 55.61 3kr4 h ASN 531 Cb 1.09 0.00 -0.02 0.00 0.05 0.00 0.00 38.32 39.45 3kr4 h ASN 531 CO 0.92 0.12 0.39 -0.08 -1.65 0.00 0.00 177.43 177.12 3kr4 h GLU 532 N 0.00 0.00 0.00 0.81 4.81 -2.05 -0.90 114.58 117.25 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 0.51 0.00 0.00 0.00 0.63 0.00 0.00 28.75 29.89 3kr4 h GLU 532 CO 0.02 0.00 -0.35 0.66 -0.73 0.00 0.00 179.01 178.60 3kr4 n TYR 533 N -3.84 0.59 -0.32 0.92 0.53 -0.98 -4.10 117.16 109.96 3kr4 n TYR 533 Ca 0.07 0.17 0.16 0.00 -1.02 0.00 0.00 57.90 57.28 3kr4 n TYR 533 Cb 0.57 -0.71 0.35 0.00 -1.03 0.00 0.00 39.34 38.52 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 0.46 0.00 -0.72 9.65 -1.32 -1.50 114.38 120.95 3kr4 h ARG 534 Ca 0.00 -0.03 -0.01 0.00 -1.10 0.00 0.00 59.98 58.85 3kr4 h ARG 534 Cb 0.70 -0.10 -0.00 0.00 -1.39 0.00 0.00 29.97 29.18 3kr4 h ARG 534 CO 0.00 0.30 -0.03 0.00 2.80 0.00 0.00 179.97 183.04 3kr4 h ALA 535 N 1.73 1.55 0.00 2.80 0.00 -1.77 -0.03 119.26 123.54 3kr4 h ALA 535 Ca 0.61 -0.03 0.00 0.00 0.00 0.00 0.00 54.91 55.49 3kr4 h ALA 535 Cb 1.17 -0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.95 3kr4 h ALA 535 CO -0.51 0.04 0.00 0.25 0.00 0.00 0.00 179.25 179.03 3kr4 n THR 536 N -3.93 0.91 0.85 0.00 -2.24 -0.56 -1.83 114.28 107.48 3kr4 n THR 536 Ca -0.03 0.23 0.10 0.00 -2.27 0.00 0.00 64.05 62.08 3kr4 n THR 536 Cb 0.12 -1.03 0.29 0.00 -2.10 0.00 0.00 70.33 67.60 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 -1.76 2.27 -4.69 3.22 4.77 -0.02 -3.92 117.00 116.87 3kr4 n LEU 537 Ca 0.03 -1.01 -0.42 0.00 -0.03 0.00 0.00 56.01 54.58 3kr4 n LEU 537 Cb 0.20 -0.19 -0.03 0.00 -2.33 0.00 0.00 43.42 41.07 3kr4 n LEU 537 CO 0.16 0.50 1.12 0.20 -1.33 0.00 0.00 177.39 178.04 3kr4 s ASN 538 N -1.41 6.86 -0.05 -1.43 0.01 -0.76 -0.02 114.94 118.14 3kr4 s ASN 538 Ca 0.33 2.10 -0.08 0.00 -0.71 0.00 0.00 52.86 54.51 3kr4 s ASN 538 Cb 0.18 -2.56 -0.04 0.00 0.41 0.00 0.00 41.25 39.24 3kr4 s ASN 538 CO 0.26 -0.72 0.23 -0.55 -1.51 0.00 0.00 177.10 174.81 3kr4 s SER 539 N 1.87 6.49 0.42 -1.22 0.15 -1.26 -4.67 113.70 115.48 3kr4 s SER 539 Ca 0.64 0.56 0.09 0.00 0.70 0.00 0.00 55.95 57.93 3kr4 s SER 539 Cb -0.31 -2.10 0.91 0.00 -1.71 0.00 0.00 66.02 62.81 3kr4 s SER 539 CO 0.26 0.33 2.04 0.50 1.20 0.00 0.00 173.24 177.57 3kr4 h LYS 540 N 4.48 0.40 0.00 5.44 1.63 -1.97 -3.40 116.57 123.15 3kr4 h LYS 540 Ca -0.52 -0.04 -0.11 0.00 -0.85 0.00 0.00 60.65 59.13 3kr4 h LYS 540 Cb 1.21 -0.08 -0.02 0.00 -0.60 0.00 0.00 32.23 32.74 3kr4 h LYS 540 CO 0.62 0.31 -1.36 0.66 -3.45 0.00 0.00 179.45 176.23 3kr4 n TYR 541 N -4.45 0.00 -2.11 1.91 4.01 -1.26 -5.06 117.16 110.21 3kr4 n TYR 541 Ca 0.01 0.00 -0.27 0.00 -0.16 0.00 0.00 57.90 57.48 3kr4 n TYR 541 Cb 0.11 -0.24 0.11 0.00 -0.31 0.00 0.00 39.34 39.01 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 -2.12 2.86 0.28 -0.72 0.00 -1.26 -4.99 121.76 115.81 3kr4 s ALA 542 Ca -0.09 -1.04 -0.00 0.00 0.00 0.00 0.00 51.96 50.83 3kr4 s ALA 542 Cb 0.03 -2.65 0.41 0.00 0.00 0.00 0.00 23.12 20.91 3kr4 s ALA 542 CO 0.12 -1.71 1.80 -0.44 0.00 0.00 0.00 175.76 175.53 3kr4 h ASP 543 N -0.98 0.68 -4.95 0.00 3.32 -1.80 -3.38 116.42 109.31 3kr4 h ASP 543 Ca -0.44 -0.15 -0.11 0.00 0.02 0.00 0.00 57.03 56.35 3kr4 h ASP 543 Cb 1.29 -0.18 -0.20 0.00 0.22 0.00 0.00 39.33 40.46 3kr4 h ASP 543 CO 0.53 0.75 -0.21 -0.51 -1.72 0.00 0.00 179.24 178.08 3kr4 s ILE 544 N -5.00 0.05 0.11 0.35 2.07 -0.90 -4.41 121.20 113.47 3kr4 s ILE 544 Ca -0.09 -0.39 -0.22 0.00 -1.41 0.00 0.00 60.65 58.54 3kr4 s ILE 544 Cb 0.15 -0.67 -0.07 0.00 0.13 0.00 0.00 42.46 42.00 3kr4 s ILE 544 CO 0.80 -0.21 0.67 0.20 -1.91 0.00 0.00 174.94 174.48 3kr4 s ASN 545 N -1.26 7.21 0.26 4.50 0.01 0.98 -0.88 114.94 125.77 3kr4 s ASN 545 Ca -0.13 1.44 -0.03 0.00 -0.71 0.00 0.00 52.86 53.43 3kr4 s ASN 545 Cb -0.04 -2.42 0.33 0.00 0.41 0.00 0.00 41.25 39.52 3kr4 s ASN 545 CO 0.05 0.24 1.82 -0.61 -1.51 0.00 0.00 177.10 177.09 3kr4 h GLN 546 N 4.49 0.96 -5.42 -0.60 4.15 -1.54 -3.46 115.11 113.69 3kr4 h GLN 546 Ca -0.48 -0.18 -0.41 0.00 0.77 0.00 0.00 58.65 58.35 3kr4 h GLN 546 Cb 1.21 -0.16 -0.16 0.00 0.21 0.00 0.00 27.48 28.58 3kr4 h GLN 546 CO 0.65 0.81 -0.74 0.96 -1.93 0.00 0.00 178.83 178.58 3kr4 s ILE 547 N -5.37 1.46 0.27 2.39 -4.36 -1.26 -4.94 121.20 109.39 3kr4 s ILE 547 Ca -0.11 -1.96 -0.29 0.00 -0.26 0.00 0.00 60.65 58.03 3kr4 s ILE 547 Cb 0.16 -1.78 -0.09 0.00 1.25 0.00 0.00 42.46 41.99 3kr4 s ILE 547 CO 0.81 -0.54 1.09 -0.55 0.24 0.00 0.00 174.94 176.00 3kr4 s SER 548 N -2.89 7.28 0.06 4.36 0.15 -1.26 -4.76 113.70 116.64 3kr4 s SER 548 Ca 0.15 2.25 -0.18 0.00 0.70 0.00 0.00 55.95 58.87 3kr4 s SER 548 Cb -0.02 -2.63 -0.13 0.00 -1.71 0.00 0.00 66.02 61.54 3kr4 s SER 548 CO 0.04 -0.13 1.36 0.77 1.20 0.00 0.00 173.24 176.48 3kr4 h SER 549 N 3.89 0.51 0.00 5.45 4.64 -1.98 -3.42 113.55 122.63 3kr4 h SER 549 Ca -0.47 -0.49 -0.02 0.00 -0.47 0.00 0.00 61.79 60.35 3kr4 h SER 549 Cb 1.21 -0.14 -0.00 0.00 -0.31 0.00 0.00 62.40 63.15 3kr4 h SER 549 CO 0.67 0.89 -1.44 -1.54 -0.87 0.00 0.00 176.83 174.55 3kr4 n SER 550 N -4.45 2.89 -4.65 4.97 3.41 -1.26 -4.98 113.62 109.56 3kr4 n SER 550 Ca -0.05 0.00 -0.40 0.00 -0.26 0.00 0.00 58.87 58.16 3kr4 n SER 550 Cb 0.41 1.35 -0.07 0.00 -0.26 0.00 0.00 64.21 65.64 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 -2.59 5.07 -1.61 -3.33 1.01 -1.26 -4.94 120.40 112.74 3kr4 s VAL 551 Ca -0.03 1.01 0.28 0.00 0.00 0.00 0.00 61.98 63.24 3kr4 s VAL 551 Cb 0.06 -3.87 0.40 0.00 0.00 0.00 0.00 36.38 32.97 3kr4 s VAL 551 CO 0.38 0.13 1.81 0.29 0.00 0.00 0.00 175.10 177.70 3kr4 n LYS 552 N 5.09 0.65 -2.00 2.72 5.02 -1.26 -4.55 118.16 123.83 3kr4 n LYS 552 Ca -0.03 -0.25 -0.41 0.00 -2.02 0.00 0.00 58.31 55.60 3kr4 n LYS 552 Cb 0.50 -1.49 -0.01 0.00 -0.02 0.00 0.00 35.03 34.00 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 -0.96 4.11 0.10 7.82 0.00 -1.26 -4.78 120.51 125.53 3kr4 n ALA 553 Ca 0.13 -3.70 -0.03 0.00 0.00 0.00 0.00 53.44 49.84 3kr4 n ALA 553 Cb 0.29 -3.57 0.18 0.00 0.00 0.00 0.00 19.45 16.35 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 7.23 0.23 -0.04 0.00 4.64 -1.98 -1.81 113.55 121.83 3kr4 h SER 554 Ca 0.47 -0.11 -0.05 0.00 -0.47 0.00 0.00 61.79 61.62 3kr4 h SER 554 Cb 0.76 -0.07 -0.01 0.00 -0.31 0.00 0.00 62.40 62.77 3kr4 h SER 554 CO 1.67 0.70 -0.11 0.28 -0.87 0.00 0.00 176.83 178.50 3kr4 h SER 555 N 0.17 0.30 0.03 4.97 0.02 -1.94 0.43 113.55 117.53 3kr4 h SER 555 Ca 0.01 -0.06 -0.17 0.00 -0.84 0.00 0.00 61.79 60.72 3kr4 h SER 555 Cb 0.96 -0.08 0.02 0.00 0.14 0.00 0.00 62.40 63.44 3kr4 h SER 555 CO 0.08 0.45 -0.69 0.40 -1.14 0.00 0.00 176.83 175.93 3kr4 h ILE 556 N 0.30 1.43 -0.77 3.27 2.04 -1.75 -2.62 117.51 119.42 3kr4 h ILE 556 Ca 0.06 -2.19 0.04 0.00 1.00 0.00 0.00 64.86 63.77 3kr4 h ILE 556 Cb 0.39 2.71 -0.05 0.00 -0.74 0.00 0.00 36.82 39.13 3kr4 h ILE 556 CO 0.02 0.64 0.48 0.58 0.00 0.00 0.00 178.15 179.87 3kr4 h VAL 557 N -0.12 1.09 -0.62 1.67 2.07 -1.13 -0.18 116.25 119.03 3kr4 h VAL 557 Ca -0.10 -0.32 -0.04 0.00 0.82 0.00 0.00 66.70 67.07 3kr4 h VAL 557 Cb 1.42 0.08 -0.03 0.00 -1.52 0.00 0.00 31.29 31.25 3kr4 h VAL 557 CO 0.13 0.17 0.24 0.00 0.02 0.00 0.00 177.57 178.13 3kr4 h ALA 558 N 1.34 1.26 -0.61 1.67 0.00 -0.93 -1.34 119.26 120.65 3kr4 h ALA 558 Ca 0.31 -0.17 -0.10 0.00 0.00 0.00 0.00 54.91 54.96 3kr4 h ALA 558 Cb 0.05 -0.25 -0.02 0.00 0.00 0.00 0.00 17.79 17.57 3kr4 h ALA 558 CO -0.13 0.54 0.00 0.77 0.00 0.00 0.00 179.25 180.44 3kr4 h SER 559 N 0.89 1.05 -0.75 0.00 0.02 -1.01 -1.55 113.55 112.21 3kr4 h SER 559 Ca 0.21 -0.31 0.03 0.00 -0.84 0.00 0.00 61.79 60.88 3kr4 h SER 559 Cb 0.19 -0.28 -0.04 0.00 0.14 0.00 0.00 62.40 62.40 3kr4 h SER 559 CO -0.02 1.10 0.48 -0.07 -1.14 0.00 0.00 176.83 177.18 3kr4 h LEU 560 N 0.98 0.80 0.02 5.07 3.38 -0.60 -0.95 115.31 124.00 3kr4 h LEU 560 Ca 0.17 -0.01 -0.00 0.00 0.09 0.00 0.00 57.88 58.13 3kr4 h LEU 560 Cb 0.56 -0.18 0.00 0.00 0.09 0.00 0.00 40.66 41.13 3kr4 h LEU 560 CO 0.03 0.56 -0.01 0.15 0.09 0.00 0.00 178.44 179.26 3kr4 h PHE 561 N 0.94 -0.02 -0.79 1.13 3.04 -1.03 -3.08 116.94 117.13 3kr4 h PHE 561 Ca 0.29 -0.00 0.04 0.00 3.98 0.00 0.00 57.97 62.29 3kr4 h PHE 561 Cb -0.02 0.01 -0.05 0.00 2.56 0.00 0.00 35.95 38.45 3kr4 h PHE 561 CO -0.03 0.12 0.52 -0.07 -2.02 0.00 0.00 178.31 176.83 3kr4 h LEU 562 N -0.16 0.81 -2.02 0.59 3.38 -1.12 -2.19 115.31 114.61 3kr4 h LEU 562 Ca -0.00 -0.00 0.05 0.00 0.09 0.00 0.00 57.88 58.01 3kr4 h LEU 562 Cb 0.15 -0.18 -0.01 0.00 0.09 0.00 0.00 40.66 40.71 3kr4 h LEU 562 CO 0.00 0.55 0.12 0.50 0.09 0.00 0.00 178.44 179.71 3kr4 h LYS 563 N 0.94 0.00 0.00 1.13 3.64 -1.08 -0.02 116.57 121.17 3kr4 h LYS 563 Ca 0.32 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.70 3kr4 h LYS 563 Cb 0.11 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 31.93 3kr4 h LYS 563 CO -0.10 0.00 0.00 0.39 -2.27 0.00 0.00 179.45 177.47 3kr4 n GLU 564 N -4.46 0.02 -0.11 1.90 -0.58 -0.82 -2.26 120.64 114.33 3kr4 n GLU 564 Ca 0.01 0.30 0.05 0.00 -0.42 0.00 0.00 57.16 57.10 3kr4 n GLU 564 Cb 0.26 -1.50 0.11 0.00 -0.57 0.00 0.00 31.44 29.74 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 -1.47 0.30 -4.25 -0.32 3.01 -0.02 -4.84 117.46 109.86 3kr4 n PHE 565 Ca 0.03 -0.38 -0.34 0.00 1.01 0.00 0.00 57.45 57.78 3kr4 n PHE 565 Cb 0.12 -0.02 -0.15 0.00 -0.01 0.00 0.00 39.48 39.41 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 -0.95 2.75 -0.19 -4.37 1.01 -0.96 -3.92 120.40 113.77 3kr4 s VAL 566 Ca 0.18 -0.72 -0.17 0.00 0.00 0.00 0.00 61.98 61.27 3kr4 s VAL 566 Cb 0.10 -2.19 -0.21 0.00 0.00 0.00 0.00 36.38 34.08 3kr4 s VAL 566 CO 0.13 0.49 0.22 0.00 0.00 0.00 0.00 175.10 175.95 3kr4 n GLN 567 N 4.39 0.62 -2.70 2.72 3.00 -1.26 -4.81 117.38 119.34 3kr4 n GLN 567 Ca -0.19 0.46 -0.03 0.00 -0.01 0.00 0.00 57.00 57.24 3kr4 n GLN 567 Cb 0.51 -1.72 0.11 0.00 0.00 0.00 0.00 30.24 29.14 3kr4 n GLN 567 CO 0.00 0.00 0.00 -1.71 0.00 0.00 0.00 177.06 175.35 3kr4 n ASN 568 N -4.13 -0.86 -3.97 1.08 5.15 -1.26 -5.11 115.26 106.16 3kr4 n ASN 568 Ca -0.33 -2.23 -0.16 0.00 -0.60 0.00 0.00 54.58 51.26 3kr4 n ASN 568 Cb 0.80 0.47 -0.14 0.00 -0.53 0.00 0.00 39.78 40.38 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 -0.71 0.44 0.11 -0.44 2.01 -1.26 -5.11 115.64 110.69 3kr4 s THR 569 Ca 0.15 -0.32 -0.32 0.00 0.31 0.00 0.00 61.69 61.50 3kr4 s THR 569 Cb 0.42 -0.39 -0.12 0.00 0.01 0.00 0.00 72.50 72.42 3kr4 s THR 569 CO -0.10 0.07 1.78 0.00 -0.69 0.00 0.00 174.62 175.68 3kr4 n ALA 570 N 2.79 1.94 -3.11 7.40 0.00 -1.25 -4.90 120.51 123.38 3kr4 n ALA 570 Ca -0.14 0.35 -0.13 0.00 0.00 0.00 0.00 53.44 53.52 3kr4 n ALA 570 Cb 0.58 -2.53 -0.15 0.00 0.00 0.00 0.00 19.45 17.36 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 2.36 0.02 0.08 0.00 -0.00 -1.26 -0.95 118.94 119.19 3kr4 s TRP 571 Ca 0.82 0.03 0.04 0.00 -0.00 0.00 0.00 56.10 56.99 3kr4 s TRP 571 Cb -0.55 -0.07 -0.03 0.00 -0.00 0.00 0.00 33.47 32.82 3kr4 s TRP 571 CO 0.39 -0.03 -0.10 0.00 -0.00 0.00 0.00 176.95 177.21 3kr4 s ALA 572 N 0.29 0.99 -0.10 5.86 0.00 -0.19 -1.67 121.76 126.94 3kr4 s ALA 572 Ca -0.02 -1.06 -0.00 0.00 0.00 0.00 0.00 51.96 50.88 3kr4 s ALA 572 Cb -0.04 0.01 0.02 0.00 0.00 0.00 0.00 23.12 23.12 3kr4 s ALA 572 CO -0.01 -0.00 -0.08 -1.58 0.00 0.00 0.00 175.76 174.09 3kr4 s HIS 573 N -2.02 1.42 -0.35 0.00 2.46 0.31 -0.84 115.29 116.26 3kr4 s HIS 573 Ca 0.01 -0.68 -0.09 0.00 0.47 0.00 0.00 55.06 54.77 3kr4 s HIS 573 Cb -0.06 -1.18 0.03 0.00 -0.13 0.00 0.00 32.58 31.24 3kr4 s HIS 573 CO 0.00 -0.47 0.15 0.42 -2.47 0.00 0.00 174.74 172.37 3kr4 s ILE 574 N 1.60 4.18 -0.45 0.89 1.01 0.50 -1.16 121.20 127.77 3kr4 s ILE 574 Ca 0.03 -0.98 -0.22 0.00 0.00 0.00 0.00 60.65 59.48 3kr4 s ILE 574 Cb -0.13 -3.34 0.03 0.00 0.01 0.00 0.00 42.46 39.02 3kr4 s ILE 574 CO -0.07 -0.20 0.73 -0.62 0.00 0.00 0.00 174.94 174.79 3kr4 s ASP 575 N 1.48 6.38 -0.13 3.58 -1.08 0.35 -1.19 116.67 126.07 3kr4 s ASP 575 Ca 0.00 -0.19 0.16 0.00 -0.52 0.00 0.00 52.55 51.99 3kr4 s ASP 575 Cb -0.19 -2.36 0.57 0.00 -1.46 0.00 0.00 42.92 39.47 3kr4 s ASP 575 CO 0.05 -0.87 1.48 2.30 0.52 0.00 0.00 175.17 178.65 3kr4 n ILE 576 N 6.04 1.92 -0.35 4.11 -5.35 0.60 -2.60 119.36 123.72 3kr4 n ILE 576 Ca 0.01 -1.44 0.11 0.00 -0.27 0.00 0.00 62.75 61.16 3kr4 n ILE 576 Cb 0.48 0.02 0.29 0.00 -1.74 0.00 0.00 39.64 38.70 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 2.74 1.62 0.00 -1.28 0.00 -1.82 -1.28 119.26 119.24 3kr4 h ALA 577 Ca 0.00 0.05 -0.13 0.00 0.00 0.00 0.00 54.91 54.83 3kr4 h ALA 577 Cb 1.34 -0.14 -0.02 0.00 0.00 0.00 0.00 17.79 18.98 3kr4 h ALA 577 CO 0.20 0.06 -0.95 0.78 0.00 0.00 0.00 179.25 179.34 3kr4 h GLY 578 N 0.85 0.00 0.00 0.00 0.00 -1.82 -3.38 103.07 98.72 3kr4 h GLY 578 Ca 0.54 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.87 3kr4 h GLY 578 CO -0.33 0.00 -0.95 3.33 0.00 0.00 0.00 176.54 178.59 3kr4 n VAL 579 N -3.05 0.00 -0.08 4.60 0.24 -0.91 -4.18 118.33 114.95 3kr4 n VAL 579 Ca -0.03 -0.07 -0.13 0.00 -2.04 0.00 0.00 64.34 62.07 3kr4 n VAL 579 Cb 0.78 0.95 -0.05 0.00 -1.47 0.00 0.00 33.84 34.06 3kr4 n VAL 579 CO 0.00 0.00 0.00 -1.28 -2.14 0.00 0.00 176.83 173.41 3kr4 h SER 580 N 0.00 0.63 -3.14 -1.34 0.87 -1.44 -3.43 113.55 105.70 3kr4 h SER 580 Ca 0.00 -0.46 -0.62 0.00 -1.23 0.00 0.00 61.79 59.48 3kr4 h SER 580 Cb 0.47 -0.18 -0.12 0.00 -0.44 0.00 0.00 62.40 62.14 3kr4 h SER 580 CO 0.00 0.96 -0.50 0.86 -0.53 0.00 0.00 176.83 177.62 3kr4 s TRP 581 N -4.40 3.42 -0.85 2.24 -0.11 -1.26 -0.78 118.94 117.20 3kr4 s TRP 581 Ca -0.13 0.33 -0.20 0.00 1.22 0.00 0.00 56.10 57.32 3kr4 s TRP 581 Cb 0.08 -2.09 0.11 0.00 -1.50 0.00 0.00 33.47 30.07 3kr4 s TRP 581 CO 0.80 0.37 1.07 1.21 -4.62 0.00 0.00 176.95 175.78 3kr4 s ASN 582 N 0.02 6.49 0.31 5.86 3.84 0.76 -4.89 114.94 127.33 3kr4 s ASN 582 Ca 0.09 -1.75 0.01 0.00 0.21 0.00 0.00 52.86 51.42 3kr4 s ASN 582 Cb -0.11 -2.40 0.55 0.00 -0.55 0.00 0.00 41.25 38.73 3kr4 s ASN 582 CO -0.00 -1.16 1.92 -0.26 -2.79 0.00 0.00 177.10 174.80 3kr4 h PHE 583 N 9.04 1.02 -0.12 0.43 -1.00 -1.96 0.14 116.94 124.50 3kr4 h PHE 583 Ca 0.02 0.03 -0.07 0.00 2.81 0.00 0.00 57.97 60.76 3kr4 h PHE 583 Cb 1.04 -0.34 -0.00 0.00 3.61 0.00 0.00 35.95 40.26 3kr4 h PHE 583 CO 1.10 0.54 -0.19 0.87 -1.61 0.00 0.00 178.31 179.02 3kr4 h LYS 584 N 1.01 0.34 -0.00 1.51 6.56 -1.95 -3.02 116.57 121.01 3kr4 h LYS 584 Ca 0.38 -0.20 0.00 0.00 -1.06 0.00 0.00 60.65 59.77 3kr4 h LYS 584 Cb 0.20 0.02 0.00 0.00 -0.57 0.00 0.00 32.23 31.88 3kr4 h LYS 584 CO -0.14 0.78 -0.03 0.00 -2.06 0.00 0.00 179.45 178.00 3kr4 n ALA 585 N -2.44 2.55 -3.61 3.86 0.00 -1.13 -4.95 120.51 114.79 3kr4 n ALA 585 Ca -0.07 -0.17 -0.22 0.00 0.00 0.00 0.00 53.44 52.98 3kr4 n ALA 585 Cb 0.40 -1.45 0.07 0.00 0.00 0.00 0.00 19.45 18.46 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 -1.25 -6.66 -3.62 0.00 1.74 0.47 -5.02 116.66 102.33 3kr4 n ARG 586 Ca 0.14 0.76 -0.11 0.00 -0.77 0.00 0.00 57.85 57.87 3kr4 n ARG 586 Cb 0.26 -5.70 -0.04 0.00 -1.02 0.00 0.00 32.46 25.95 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 -6.00 1.08 0.75 5.56 -2.85 -1.03 -5.02 119.74 112.22 3kr4 s LYS 587 Ca 0.31 -0.66 -0.13 0.00 -1.00 0.00 0.00 55.97 54.49 3kr4 s LYS 587 Cb -0.15 0.48 0.05 0.00 -2.06 0.00 0.00 37.83 36.15 3kr4 s LYS 587 CO 0.76 -0.42 1.12 -2.14 0.10 0.00 0.00 175.35 174.77 3kr4 s PRO 588 N -3.71 2.27 0.21 1.78 0.02 -1.26 -0.17 135.00 134.13 3kr4 s PRO 588 Ca 0.02 1.37 0.21 0.00 0.02 0.00 0.00 61.00 62.62 3kr4 s PRO 588 Cb 0.01 -1.88 0.02 0.00 0.02 0.00 0.00 34.50 32.67 3kr4 s PRO 588 CO -0.11 -1.66 1.10 0.87 -0.33 0.00 0.00 177.00 176.86 3kr4 h LYS 589 N -0.71 0.00 -4.16 5.54 1.57 -1.25 -3.43 116.57 114.13 3kr4 h LYS 589 Ca -0.45 0.00 -0.32 0.00 -1.87 0.00 0.00 60.65 58.01 3kr4 h LYS 589 Cb 1.25 0.00 0.08 0.00 0.08 0.00 0.00 32.23 33.64 3kr4 h LYS 589 CO 0.51 0.11 -0.50 0.41 -0.57 0.00 0.00 179.45 179.40 3kr4 n GLY 590 N 1.22 -0.24 3.72 3.86 0.00 -1.26 -4.92 105.19 107.58 3kr4 n GLY 590 Ca -0.02 -0.01 -0.42 0.00 0.00 0.00 0.00 46.02 45.57 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 -3.14 3.02 0.00 1.61 5.36 -1.26 -3.49 117.98 120.08 3kr4 s PHE 591 Ca 0.34 0.59 0.00 0.00 -0.96 0.00 0.00 56.93 56.91 3kr4 s PHE 591 Cb -0.15 -3.97 0.00 0.00 -0.34 0.00 0.00 43.02 38.56 3kr4 s PHE 591 CO 0.43 -3.57 0.00 0.41 -1.46 0.00 0.00 175.22 171.03 3kr4 n GLY 592 N 3.68 2.23 0.10 13.12 0.00 -1.26 -4.72 105.19 118.34 3kr4 n GLY 592 Ca 0.14 0.00 -0.10 0.00 0.00 0.00 0.00 46.02 46.05 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 1.09 0.03 1.61 2.07 -1.76 -0.78 116.25 118.51 3kr4 h VAL 593 Ca 0.00 -0.22 -0.25 0.00 0.82 0.00 0.00 66.70 67.05 3kr4 h VAL 593 Cb 0.00 0.91 0.01 0.00 -1.52 0.00 0.00 31.29 30.69 3kr4 h VAL 593 CO 0.00 0.08 -1.03 0.03 0.02 0.00 0.00 177.57 176.67 3kr4 h ARG 594 N 0.20 0.50 0.04 1.57 3.08 -1.91 -1.84 114.38 116.02 3kr4 h ARG 594 Ca 0.06 -0.57 0.03 0.00 0.07 0.00 0.00 59.98 59.57 3kr4 h ARG 594 Cb 0.04 0.17 -0.05 0.00 0.08 0.00 0.00 29.97 30.21 3kr4 h ARG 594 CO -0.01 1.20 -0.37 1.25 -1.07 0.00 0.00 179.97 180.97 3kr4 h LEU 595 N 0.26 -1.10 -0.87 3.04 5.85 -1.84 -0.20 115.31 120.45 3kr4 h LEU 595 Ca -0.11 0.13 -0.09 0.00 0.84 0.00 0.00 57.88 58.66 3kr4 h LEU 595 Cb 1.68 0.43 -0.02 0.00 0.37 0.00 0.00 40.66 43.13 3kr4 h LEU 595 CO 0.19 -0.43 -0.10 -0.07 -0.34 0.00 0.00 178.44 177.68 3kr4 h LEU 596 N -0.55 0.71 -0.25 2.25 3.38 -1.15 -1.00 115.31 118.70 3kr4 h LEU 596 Ca 0.05 -0.20 -0.03 0.00 0.09 0.00 0.00 57.88 57.78 3kr4 h LEU 596 Cb 0.62 -0.19 -0.01 0.00 0.09 0.00 0.00 40.66 41.17 3kr4 h LEU 596 CO -0.27 0.85 0.03 0.74 0.09 0.00 0.00 178.44 179.88 3kr4 h THR 597 N 0.66 1.24 -0.51 0.22 2.02 -1.21 -1.51 112.91 113.82 3kr4 h THR 597 Ca 0.12 -0.81 -0.03 0.00 0.77 0.00 0.00 66.41 66.46 3kr4 h THR 597 Cb 0.56 1.28 -0.02 0.00 -1.74 0.00 0.00 68.15 68.23 3kr4 h THR 597 CO 0.03 0.26 0.21 -0.33 0.37 0.00 0.00 175.52 176.06 3kr4 h GLU 598 N 0.22 0.72 0.07 6.66 4.39 -0.86 0.16 114.58 125.95 3kr4 h GLU 598 Ca 0.08 -0.10 0.01 0.00 0.34 0.00 0.00 59.36 59.69 3kr4 h GLU 598 Cb 0.35 -0.13 -0.02 0.00 -0.10 0.00 0.00 28.75 28.85 3kr4 h GLU 598 CO 0.01 0.59 -0.11 0.35 -1.16 0.00 0.00 179.01 178.68 3kr4 h PHE 599 N 0.72 -0.29 -0.30 4.33 3.57 -0.98 0.17 116.94 124.16 3kr4 h PHE 599 Ca 0.17 0.00 -0.01 0.00 3.53 0.00 0.00 57.97 61.67 3kr4 h PHE 599 Cb 0.13 0.12 -0.01 0.00 2.79 0.00 0.00 35.95 38.98 3kr4 h PHE 599 CO 0.01 -0.17 0.15 0.28 -2.23 0.00 0.00 178.31 176.34 3kr4 h VAL 600 N -0.23 1.15 -0.38 1.41 2.07 -0.78 -2.18 116.25 117.32 3kr4 h VAL 600 Ca 0.02 -0.43 -0.03 0.00 0.82 0.00 0.00 66.70 67.08 3kr4 h VAL 600 Cb 0.24 0.88 -0.02 0.00 -1.52 0.00 0.00 31.29 30.87 3kr4 h VAL 600 CO -0.06 0.16 0.12 -0.07 0.02 0.00 0.00 177.57 177.74 3kr4 h LEU 601 N 0.36 0.55 -0.38 2.57 4.07 -0.53 -3.13 115.31 118.82 3kr4 h LEU 601 Ca 0.10 -0.20 0.01 0.00 0.08 0.00 0.00 57.88 57.88 3kr4 h LEU 601 Cb 0.11 -0.14 -0.02 0.00 1.08 0.00 0.00 40.66 41.69 3kr4 h LEU 601 CO -0.01 0.60 0.24 0.78 -1.08 0.00 0.00 178.44 178.96 3kr4 h ASN 602 N 0.46 0.39 0.00 -0.43 2.35 -0.62 -3.51 115.58 114.23 3kr4 h ASN 602 Ca 0.12 -0.00 0.00 0.00 -0.55 0.00 0.00 56.30 55.87 3kr4 h ASN 602 Cb 0.24 -0.09 0.00 0.00 0.05 0.00 0.00 38.32 38.53 3kr4 h ASN 602 CO -0.00 0.28 0.00 0.47 -1.65 0.00 0.00 177.43 176.53