#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 4.24 -0.28 1.43 2.12 -1.26 -4.92 118.70 120.03 3kr4 s GLU 87 Ca 0.00 1.99 -0.29 0.00 0.36 0.00 0.00 54.97 57.03 3kr4 s GLU 87 Cb 0.00 -3.71 0.00 0.00 0.26 0.00 0.00 34.13 30.68 3kr4 s GLU 87 CO 0.00 -0.67 1.22 0.08 -0.54 0.00 0.00 175.26 175.34 3kr4 s VAL 88 N 3.02 4.29 0.55 3.70 1.01 -1.26 -5.02 120.40 126.69 3kr4 s VAL 88 Ca 0.65 1.49 -0.20 0.00 0.00 0.00 0.00 61.98 63.92 3kr4 s VAL 88 Cb -0.31 -4.21 -0.05 0.00 0.00 0.00 0.00 36.38 31.81 3kr4 s VAL 88 CO 0.25 -0.41 1.21 -2.16 0.00 0.00 0.00 175.10 173.99 3kr4 s PRO 89 N 3.87 3.22 0.11 2.72 0.04 -1.26 -4.96 135.00 138.74 3kr4 s PRO 89 Ca 0.52 1.84 0.09 0.00 0.04 0.00 0.00 61.00 63.50 3kr4 s PRO 89 Cb -0.16 -2.09 -0.04 0.00 0.04 0.00 0.00 34.50 32.26 3kr4 s PRO 89 CO 0.19 -1.01 -0.23 -0.65 0.04 0.00 0.00 177.00 175.34 3kr4 s GLN 90 N -3.13 1.23 -0.16 4.56 -0.21 -1.26 -5.04 119.66 115.66 3kr4 s GLN 90 Ca 0.73 -1.23 -0.19 0.00 0.02 0.00 0.00 55.36 54.68 3kr4 s GLN 90 Cb -0.30 -1.59 -0.23 0.00 1.00 0.00 0.00 33.01 31.89 3kr4 s GLN 90 CO 0.34 0.37 0.40 0.28 -2.12 0.00 0.00 175.29 174.57 3kr4 h VAL 91 N 4.00 1.03 -2.60 1.09 2.07 -1.96 -3.48 116.25 116.40 3kr4 h VAL 91 Ca -0.48 -2.28 -0.51 0.00 0.82 0.00 0.00 66.70 64.25 3kr4 h VAL 91 Cb 1.18 2.54 -0.14 0.00 -1.52 0.00 0.00 31.29 33.35 3kr4 h VAL 91 CO 0.39 0.53 -0.72 0.68 0.02 0.00 0.00 177.57 178.47 3kr4 s VAL 92 N -2.40 1.90 -0.17 2.57 -7.23 -1.26 -5.04 120.40 108.77 3kr4 s VAL 92 Ca -0.24 -2.23 0.28 0.00 -1.81 0.00 0.00 61.98 57.98 3kr4 s VAL 92 Cb 0.04 -2.27 0.30 0.00 0.56 0.00 0.00 36.38 35.01 3kr4 s VAL 92 CO 0.67 -0.44 1.83 0.77 -0.31 0.00 0.00 175.10 177.63 3kr4 h SER 93 N 2.37 0.00 0.41 4.85 4.64 -2.03 -1.23 113.55 122.57 3kr4 h SER 93 Ca -0.39 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 60.93 3kr4 h SER 93 Cb 1.23 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.32 3kr4 h SER 93 CO 0.64 0.00 -0.13 0.18 -0.87 0.00 0.00 176.83 176.65 3kr4 n LEU 94 N -2.53 0.45 -4.71 5.97 4.77 -1.26 -4.87 117.00 114.82 3kr4 n LEU 94 Ca 0.01 0.04 -0.42 0.00 -0.03 0.00 0.00 56.01 55.60 3kr4 n LEU 94 Cb 0.19 -0.21 -0.03 0.00 -2.33 0.00 0.00 43.42 41.05 3kr4 n LEU 94 CO 0.20 0.08 1.09 -1.81 -1.33 0.00 0.00 177.39 175.62 3kr4 s ASP 95 N -2.54 6.79 0.64 -1.43 1.01 -0.47 -4.98 116.67 115.69 3kr4 s ASP 95 Ca 0.27 2.36 -0.17 0.00 0.71 0.00 0.00 52.55 55.71 3kr4 s ASP 95 Cb 0.20 -2.59 -0.01 0.00 1.01 0.00 0.00 42.92 41.53 3kr4 s ASP 95 CO 0.49 -0.68 1.18 -2.16 0.21 0.00 0.00 175.17 174.21 3kr4 s PRO 96 N 1.18 2.72 0.00 8.23 0.04 -1.26 -4.96 135.00 140.96 3kr4 s PRO 96 Ca 0.65 1.69 0.00 0.00 0.04 0.00 0.00 61.00 63.38 3kr4 s PRO 96 Cb -0.38 -1.91 0.00 0.00 0.04 0.00 0.00 34.50 32.25 3kr4 s PRO 96 CO 0.30 -1.37 0.85 0.25 0.04 0.00 0.00 177.00 177.08 3kr4 n THR 97 N -2.08 0.72 -3.75 1.26 -2.24 -1.26 -4.86 114.28 102.06 3kr4 n THR 97 Ca 0.13 -0.78 -0.09 0.00 -2.27 0.00 0.00 64.05 61.03 3kr4 n THR 97 Cb 0.50 0.66 -0.03 0.00 -2.10 0.00 0.00 70.33 69.37 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 -0.72 -0.30 -0.25 3.42 1.04 -1.26 -4.70 113.70 110.92 3kr4 s SER 98 Ca 0.00 -0.48 -0.17 0.00 0.48 0.00 0.00 55.95 55.78 3kr4 s SER 98 Cb 0.00 0.64 -0.03 0.00 0.10 0.00 0.00 66.02 66.73 3kr4 s SER 98 CO 0.00 -1.16 0.48 -0.63 0.98 0.00 0.00 173.24 172.90 3kr4 s ILE 99 N -3.88 5.11 0.25 -1.02 1.01 -1.26 -4.88 121.20 116.53 3kr4 s ILE 99 Ca 0.10 0.81 -0.30 0.00 0.00 0.00 0.00 60.65 61.26 3kr4 s ILE 99 Cb -0.03 -3.79 -0.09 0.00 0.01 0.00 0.00 42.46 38.55 3kr4 s ILE 99 CO 0.00 0.13 1.31 -2.16 0.00 0.00 0.00 174.94 174.22 3kr4 s PRO 100 N 2.10 4.38 -0.06 2.79 0.04 -1.26 -5.00 135.00 137.99 3kr4 s PRO 100 Ca 0.20 2.13 0.02 0.00 0.04 0.00 0.00 61.00 63.39 3kr4 s PRO 100 Cb -0.16 -3.14 0.01 0.00 0.04 0.00 0.00 34.50 31.26 3kr4 s PRO 100 CO 0.09 -0.22 -0.11 0.42 0.04 0.00 0.00 177.00 177.22 3kr4 s ILE 101 N -0.38 1.00 -0.20 0.56 -1.09 -1.26 -4.98 121.20 114.85 3kr4 s ILE 101 Ca 0.54 -0.40 -0.13 0.00 -2.23 0.00 0.00 60.65 58.42 3kr4 s ILE 101 Cb -0.38 -0.93 -0.04 0.00 -1.58 0.00 0.00 42.46 39.52 3kr4 s ILE 101 CO 0.44 0.33 0.29 -1.61 -1.23 0.00 0.00 174.94 173.15 3kr4 s GLU 102 N 0.70 4.16 -0.24 2.79 2.02 -1.26 -4.96 118.70 121.91 3kr4 s GLU 102 Ca -0.14 0.01 -0.07 0.00 0.02 0.00 0.00 54.97 54.80 3kr4 s GLU 102 Cb -0.15 -3.51 -0.13 0.00 0.10 0.00 0.00 34.13 30.44 3kr4 s GLU 102 CO 0.03 0.07 -0.28 0.66 0.02 0.00 0.00 175.26 175.77 3kr4 n TYR 103 N 4.16 0.00 -2.82 1.61 4.02 -1.26 -4.85 117.16 118.02 3kr4 n TYR 103 Ca -0.12 0.00 -0.43 0.00 -0.01 0.00 0.00 57.90 57.35 3kr4 n TYR 103 Cb 0.52 -0.90 -0.04 0.00 -0.02 0.00 0.00 39.34 38.89 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 -6.86 6.34 0.32 7.72 0.01 -1.26 -5.03 114.94 116.18 3kr4 s ASN 104 Ca -0.34 -0.34 0.08 0.00 -0.71 0.00 0.00 52.86 51.55 3kr4 s ASN 104 Cb 0.11 -2.44 -0.03 0.00 0.41 0.00 0.00 41.25 39.30 3kr4 s ASN 104 CO 0.48 -1.25 0.20 0.42 -1.51 0.00 0.00 177.10 175.45 3kr4 s THR 105 N 4.01 3.54 0.55 1.60 -4.23 -1.26 -5.01 115.64 114.84 3kr4 s THR 105 Ca 0.31 -1.52 0.24 0.00 -1.18 0.00 0.00 61.69 59.53 3kr4 s THR 105 Cb -0.12 -3.13 0.31 0.00 1.34 0.00 0.00 72.50 70.90 3kr4 s THR 105 CO 0.19 -0.23 2.20 -0.65 -0.54 0.00 0.00 174.62 175.60 3kr4 h PRO 106 N 1.44 0.00 -0.51 3.99 0.11 -2.00 -1.59 132.00 133.44 3kr4 h PRO 106 Ca -0.45 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.66 3kr4 h PRO 106 Cb 1.25 0.00 -0.03 0.00 0.11 0.00 0.00 31.00 32.34 3kr4 h PRO 106 CO 0.60 0.01 0.33 0.82 -0.21 0.00 0.00 178.00 179.56 3kr4 h ILE 107 N 0.00 1.13 0.00 4.15 1.08 -1.94 -1.84 117.51 120.09 3kr4 h ILE 107 Ca -0.00 -0.24 0.00 0.00 -0.39 0.00 0.00 64.86 64.23 3kr4 h ILE 107 Cb 0.02 0.39 0.00 0.00 -3.07 0.00 0.00 36.82 34.16 3kr4 h ILE 107 CO 0.00 0.13 0.00 0.45 -0.69 0.00 0.00 178.15 178.04 3kr4 h HIS 108 N 0.69 0.00 -0.21 1.37 3.86 -1.68 -2.35 115.15 116.82 3kr4 h HIS 108 Ca 0.18 0.00 0.00 0.00 -1.16 0.00 0.00 60.37 59.39 3kr4 h HIS 108 Cb -0.08 0.00 0.00 0.00 1.06 0.00 0.00 27.41 28.39 3kr4 h HIS 108 CO 0.00 0.00 0.00 -0.25 0.86 0.00 0.00 177.93 178.54 3kr4 n ASP 109 N -2.90 2.50 -4.67 2.45 8.00 -0.69 -4.87 116.55 116.36 3kr4 n ASP 109 Ca -0.00 -1.83 -0.43 0.00 0.71 0.00 0.00 54.79 53.24 3kr4 n ASP 109 Cb 0.23 -0.13 -0.03 0.00 -0.02 0.00 0.00 41.12 41.17 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 -1.74 4.75 -0.22 0.53 1.01 -0.89 -4.79 121.20 119.85 3kr4 s ILE 110 Ca 0.35 1.98 -0.26 0.00 0.00 0.00 0.00 60.65 62.71 3kr4 s ILE 110 Cb 0.20 -4.29 -0.00 0.00 0.01 0.00 0.00 42.46 38.38 3kr4 s ILE 110 CO 0.30 -0.07 0.90 -0.54 0.00 0.00 0.00 174.94 175.53 3kr4 s LYS 111 N 2.54 4.24 -0.20 2.79 3.01 0.18 -4.88 119.74 127.42 3kr4 s LYS 111 Ca 0.45 1.10 -0.04 0.00 -1.01 0.00 0.00 55.97 56.47 3kr4 s LYS 111 Cb -0.17 -3.63 -0.02 0.00 -1.01 0.00 0.00 37.83 33.01 3kr4 s LYS 111 CO 0.12 -0.51 -0.03 0.08 0.51 0.00 0.00 175.35 175.52 3kr4 s VAL 112 N 2.79 3.65 -0.02 3.17 1.01 -1.26 -0.52 120.40 129.22 3kr4 s VAL 112 Ca 0.39 -0.41 0.08 0.00 0.00 0.00 0.00 61.98 62.03 3kr4 s VAL 112 Cb -0.16 -2.64 -0.02 0.00 0.00 0.00 0.00 36.38 33.56 3kr4 s VAL 112 CO 0.08 0.44 -0.25 -1.10 0.00 0.00 0.00 175.10 174.27 3kr4 s GLN 113 N 1.06 2.17 -0.12 2.72 -1.52 -0.27 -4.99 119.66 118.70 3kr4 s GLN 113 Ca 0.01 -0.91 0.03 0.00 -1.95 0.00 0.00 55.36 52.54 3kr4 s GLN 113 Cb -0.15 -2.07 0.00 0.00 -0.22 0.00 0.00 33.01 30.57 3kr4 s GLN 113 CO 0.01 0.55 -0.22 0.08 -0.25 0.00 0.00 175.29 175.46 3kr4 s VAL 114 N -0.59 2.12 0.15 1.09 1.01 -1.26 -1.02 120.40 121.91 3kr4 s VAL 114 Ca 0.09 -0.98 0.11 0.00 0.00 0.00 0.00 61.98 61.20 3kr4 s VAL 114 Cb -0.10 -1.83 -0.04 0.00 0.00 0.00 0.00 36.38 34.40 3kr4 s VAL 114 CO -0.01 0.55 -0.24 -0.31 0.00 0.00 0.00 175.10 175.10 3kr4 s TYR 115 N 0.58 2.36 0.28 5.22 1.51 0.14 -4.92 117.35 122.52 3kr4 s TYR 115 Ca -0.13 -0.35 -0.28 0.00 -1.01 0.00 0.00 57.07 55.31 3kr4 s TYR 115 Cb -0.17 -1.23 -0.09 0.00 -0.11 0.00 0.00 41.96 40.36 3kr4 s TYR 115 CO 0.03 0.41 0.95 0.34 -1.11 0.00 0.00 175.55 176.17 3kr4 s ASP 116 N -2.30 7.48 0.34 2.29 -1.08 -1.26 -1.56 116.67 120.58 3kr4 s ASP 116 Ca 0.17 1.90 0.13 0.00 -0.52 0.00 0.00 52.55 54.24 3kr4 s ASP 116 Cb -0.09 -2.60 0.60 0.00 -1.46 0.00 0.00 42.92 39.37 3kr4 s ASP 116 CO 0.08 0.04 1.74 -0.29 0.52 0.00 0.00 175.17 177.26 3kr4 h ILE 117 N 2.88 1.26 -3.60 4.11 2.10 -1.85 -3.43 117.51 118.99 3kr4 h ILE 117 Ca -0.46 -1.61 -0.53 0.00 1.08 0.00 0.00 64.86 63.34 3kr4 h ILE 117 Cb 1.20 1.89 0.08 0.00 -1.09 0.00 0.00 36.82 38.89 3kr4 h ILE 117 CO 0.66 0.45 0.77 -0.54 -1.08 0.00 0.00 178.15 178.42 3kr4 s LYS 118 N -3.89 4.21 0.00 2.19 1.02 -1.26 -0.95 119.74 121.05 3kr4 s LYS 118 Ca -0.02 2.42 0.00 0.00 0.02 0.00 0.00 55.97 58.40 3kr4 s LYS 118 Cb 0.13 -3.05 0.00 0.00 -0.52 0.00 0.00 37.83 34.40 3kr4 s LYS 118 CO 0.73 -0.46 0.00 0.41 -0.92 0.00 0.00 175.35 175.11 3kr4 n GLY 119 N 1.50 2.36 0.00 -3.33 0.00 -1.26 -4.99 105.19 99.48 3kr4 n GLY 119 Ca 0.04 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.06 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 -2.00 0.95 3.75 -0.02 0.00 -0.13 -4.98 105.19 102.76 3kr4 n GLY 120 Ca 0.00 -1.83 -0.36 0.00 0.00 0.00 0.00 46.02 43.84 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 -0.51 6.77 -0.38 0.00 0.01 -1.26 -0.62 114.94 118.95 3kr4 s ASN 122 Ca 0.11 0.92 0.02 0.00 -0.71 0.00 0.00 52.86 53.20 3kr4 s ASN 122 Cb -0.12 -2.25 0.11 0.00 0.41 0.00 0.00 41.25 39.41 3kr4 s ASN 122 CO 0.02 0.28 0.14 -0.69 -1.51 0.00 0.00 177.10 175.34 3kr4 s VAL 123 N -0.81 1.76 -0.04 1.60 1.01 -1.26 -4.93 120.40 117.73 3kr4 s VAL 123 Ca 0.23 -2.30 0.04 0.00 0.00 0.00 0.00 61.98 59.96 3kr4 s VAL 123 Cb -0.16 -2.28 -0.05 0.00 0.00 0.00 0.00 36.38 33.88 3kr4 s VAL 123 CO 0.12 -0.72 0.02 -0.62 0.00 0.00 0.00 175.10 173.90 3kr4 n GLU 124 N 4.07 3.27 -3.85 2.72 -0.58 -1.26 -4.88 120.64 120.13 3kr4 n GLU 124 Ca 0.03 -0.00 -0.08 0.00 -0.42 0.00 0.00 57.16 56.70 3kr4 n GLU 124 Cb 0.39 -1.11 -0.01 0.00 -0.57 0.00 0.00 31.44 30.13 3kr4 n GLU 124 CO 0.00 0.00 0.00 -1.83 -0.48 0.00 0.00 177.13 174.82 3kr4 s GLU 125 N -2.11 1.89 4.27 3.49 -1.05 -1.26 -4.86 118.70 119.07 3kr4 s GLU 125 Ca -0.02 -1.11 0.00 0.00 -0.15 0.00 0.00 54.97 53.69 3kr4 s GLU 125 Cb 0.01 0.61 0.00 0.00 -0.44 0.00 0.00 34.13 34.31 3kr4 s GLU 125 CO 0.18 -0.87 0.00 0.41 0.95 0.00 0.00 175.26 175.93 3kr4 n GLY 126 N -0.48 2.72 3.24 -3.83 0.00 -1.26 -4.68 105.19 100.91 3kr4 n GLY 126 Ca -0.05 -0.21 -0.31 0.00 0.00 0.00 0.00 46.02 45.45 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 2.04 -0.20 0.99 2.96 -0.48 -0.21 118.68 123.79 3kr4 s LEU 127 Ca 0.00 -0.49 -0.00 0.00 -0.22 0.00 0.00 54.13 53.42 3kr4 s LEU 127 Cb 0.00 -1.31 0.02 0.00 0.50 0.00 0.00 46.19 45.40 3kr4 s LEU 127 CO 0.00 0.22 -0.15 -0.89 -1.32 0.00 0.00 176.35 174.21 3kr4 s THR 128 N -0.10 2.41 -0.13 3.68 2.01 0.12 -0.22 115.64 123.41 3kr4 s THR 128 Ca -0.05 -0.87 0.00 0.00 0.31 0.00 0.00 61.69 61.08 3kr4 s THR 128 Cb -0.14 -2.06 -0.01 0.00 0.01 0.00 0.00 72.50 70.30 3kr4 s THR 128 CO 0.04 0.47 -0.14 -0.63 -0.69 0.00 0.00 174.62 173.67 3kr4 s ILE 129 N 1.33 2.95 -0.16 1.82 -1.09 0.51 -0.63 121.20 125.92 3kr4 s ILE 129 Ca 0.04 -0.69 -0.14 0.00 -2.23 0.00 0.00 60.65 57.63 3kr4 s ILE 129 Cb -0.14 -2.24 -0.05 0.00 -1.58 0.00 0.00 42.46 38.46 3kr4 s ILE 129 CO -0.10 0.52 0.32 -0.36 -1.23 0.00 0.00 174.94 174.09 3kr4 s PHE 130 N 0.45 3.45 -0.39 3.97 0.40 0.44 0.34 117.98 126.65 3kr4 s PHE 130 Ca -0.10 0.61 -0.21 0.00 -0.60 0.00 0.00 56.93 56.63 3kr4 s PHE 130 Cb -0.16 -2.38 0.01 0.00 0.51 0.00 0.00 43.02 41.00 3kr4 s PHE 130 CO 0.05 0.20 0.66 -0.51 0.70 0.00 0.00 175.22 176.32 3kr4 s LEU 131 N 0.58 4.32 0.03 -0.37 1.43 0.36 -1.20 118.68 123.83 3kr4 s LEU 131 Ca 0.17 -0.00 0.03 0.00 -1.03 0.00 0.00 54.13 53.30 3kr4 s LEU 131 Cb -0.13 -2.79 -0.02 0.00 0.03 0.00 0.00 46.19 43.27 3kr4 s LEU 131 CO 0.05 -0.68 -0.09 0.54 0.23 0.00 0.00 176.35 176.40 3kr4 s VAL 132 N 2.81 0.65 0.45 -1.59 0.11 -1.04 -1.40 120.40 120.39 3kr4 s VAL 132 Ca 0.25 -0.85 0.03 0.00 -2.93 0.00 0.00 61.98 58.47 3kr4 s VAL 132 Cb -0.14 -0.64 -0.02 0.00 -1.53 0.00 0.00 36.38 34.05 3kr4 s VAL 132 CO 0.17 -0.17 0.10 0.54 -3.33 0.00 0.00 175.10 172.41 3kr4 s ASN 133 N -1.12 3.26 -0.34 3.54 2.20 -1.26 0.19 114.94 121.40 3kr4 s ASN 133 Ca -0.04 -1.71 0.01 0.00 -0.94 0.00 0.00 52.86 50.18 3kr4 s ASN 133 Cb -0.07 0.59 0.14 0.00 -2.00 0.00 0.00 41.25 39.91 3kr4 s ASN 133 CO 0.00 -0.95 0.31 0.21 -2.94 0.00 0.00 177.10 173.73 3kr4 s ASN 134 N -3.71 1.77 -1.20 3.54 3.84 -0.48 -4.80 114.94 113.90 3kr4 s ASN 134 Ca 0.17 -1.43 -0.19 0.00 0.21 0.00 0.00 52.86 51.62 3kr4 s ASN 134 Cb 0.01 0.33 -0.02 0.00 -0.55 0.00 0.00 41.25 41.02 3kr4 s ASN 134 CO 0.11 -0.32 1.98 -2.65 -2.79 0.00 0.00 177.10 173.43 3kr4 n PRO 135 N 4.58 2.38 -5.19 0.43 -0.02 -1.26 -4.24 135.00 131.69 3kr4 n PRO 135 Ca 0.06 -2.56 -0.30 0.00 -2.02 0.00 0.00 63.50 58.68 3kr4 n PRO 135 Cb 0.44 -3.33 -0.16 0.00 -0.02 0.00 0.00 33.50 30.43 3kr4 n PRO 135 CO 0.00 0.00 0.00 -1.21 1.98 0.00 0.00 175.50 176.27 3kr4 s GLU 138 N 4.49 2.42 -1.05 -0.52 8.01 -1.26 -4.91 118.70 125.87 3kr4 s GLU 138 Ca 0.55 -0.85 0.00 0.00 0.01 0.00 0.00 54.97 54.68 3kr4 s GLU 138 Cb 0.09 -2.05 0.00 0.00 -4.31 0.00 0.00 34.13 27.86 3kr4 s GLU 138 CO 0.05 0.35 0.00 0.09 0.01 0.00 0.00 175.26 175.76 3kr4 n ASN 139 N 3.00 -3.83 -4.23 -0.19 3.02 -1.26 -4.96 115.26 106.81 3kr4 n ASN 139 Ca -0.18 0.21 -0.29 0.00 -0.03 0.00 0.00 54.58 54.29 3kr4 n ASN 139 Cb 0.52 -3.27 0.20 0.00 -0.61 0.00 0.00 39.78 36.62 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 -2.03 1.59 0.68 7.41 0.00 -1.26 -4.51 107.32 109.20 3kr4 s GLY 140 Ca 0.00 -0.75 -0.13 0.00 0.00 0.00 0.00 44.72 43.84 3kr4 s GLY 140 CO 0.00 0.01 1.09 2.56 0.00 0.00 0.00 173.10 176.76 3kr4 s PRO 141 N -5.30 2.79 0.09 2.90 0.04 -1.26 -1.24 135.00 133.02 3kr4 s PRO 141 Ca 0.69 1.24 -0.30 0.00 0.04 0.00 0.00 61.00 62.66 3kr4 s PRO 141 Cb -0.13 -1.96 -0.05 0.00 0.04 0.00 0.00 34.50 32.40 3kr4 s PRO 141 CO 0.56 -1.24 0.96 0.08 0.04 0.00 0.00 177.00 177.40 3kr4 s VAL 142 N -2.60 4.56 -0.03 -0.36 1.01 -0.82 -4.65 120.40 117.51 3kr4 s VAL 142 Ca 0.64 2.07 -0.01 0.00 0.00 0.00 0.00 61.98 64.68 3kr4 s VAL 142 Cb -0.18 -4.32 0.03 0.00 0.00 0.00 0.00 36.38 31.91 3kr4 s VAL 142 CO 0.46 0.29 0.05 -0.75 0.00 0.00 0.00 175.10 175.16 3kr4 s LYS 143 N 0.16 -0.04 -0.20 2.72 2.20 -1.26 -3.19 119.74 120.13 3kr4 s LYS 143 Ca 0.48 0.27 -0.15 0.00 -0.36 0.00 0.00 55.97 56.21 3kr4 s LYS 143 Cb -0.23 -0.32 -0.04 0.00 -1.51 0.00 0.00 37.83 35.73 3kr4 s LYS 143 CO 0.30 -0.22 0.35 0.42 -0.36 0.00 0.00 175.35 175.83 3kr4 s ILE 144 N 1.45 5.24 -0.05 5.43 -1.09 -1.26 -4.94 121.20 125.98 3kr4 s ILE 144 Ca -0.05 0.61 0.09 0.00 -2.23 0.00 0.00 60.65 59.08 3kr4 s ILE 144 Cb -0.13 -3.68 -0.24 0.00 -1.58 0.00 0.00 42.46 36.84 3kr4 s ILE 144 CO -0.03 0.30 0.65 0.28 -1.23 0.00 0.00 174.94 174.90 3kr4 h SER 145 N 7.22 0.07 -3.74 3.58 0.02 -1.98 -3.48 113.55 115.24 3kr4 h SER 145 Ca -0.38 -0.15 -0.51 0.00 -0.84 0.00 0.00 61.79 59.91 3kr4 h SER 145 Cb 1.16 -0.02 0.03 0.00 0.14 0.00 0.00 62.40 63.71 3kr4 h SER 145 CO 0.72 1.13 0.55 -0.44 -1.14 0.00 0.00 176.83 177.65 3kr4 s SER 146 N -6.27 7.06 0.34 3.07 0.01 -1.26 -5.02 113.70 111.63 3kr4 s SER 146 Ca -0.07 2.40 -0.28 0.00 1.31 0.00 0.00 55.95 59.31 3kr4 s SER 146 Cb 0.08 -2.63 -0.10 0.00 0.21 0.00 0.00 66.02 63.58 3kr4 s SER 146 CO 0.82 -0.33 1.21 -1.59 0.41 0.00 0.00 173.24 173.77 3kr4 s LYS 147 N -1.23 4.34 -0.10 12.44 0.00 -1.26 -4.97 119.74 128.95 3kr4 s LYS 147 Ca 0.48 2.00 0.03 0.00 0.00 0.00 0.00 55.97 58.49 3kr4 s LYS 147 Cb -0.35 -2.99 0.01 0.00 0.00 0.00 0.00 37.83 34.50 3kr4 s LYS 147 CO 0.44 -0.12 -0.21 0.08 0.00 0.00 0.00 175.35 175.54 3kr4 s VAL 148 N -1.22 1.81 -0.09 1.79 1.01 -1.26 -1.16 120.40 121.27 3kr4 s VAL 148 Ca 0.50 -0.87 -0.00 0.00 0.00 0.00 0.00 61.98 61.61 3kr4 s VAL 148 Cb -0.35 -1.59 0.08 0.00 0.00 0.00 0.00 36.38 34.52 3kr4 s VAL 148 CO 0.46 0.50 1.73 0.59 0.00 0.00 0.00 175.10 178.38 3kr4 n ASN 149 N 3.69 4.89 -3.83 3.32 3.02 0.21 -4.70 115.26 121.86 3kr4 n ASN 149 Ca -0.20 -2.50 -0.20 0.00 -0.03 0.00 0.00 54.58 51.65 3kr4 n ASN 149 Cb 0.52 -0.93 -0.17 0.00 -0.61 0.00 0.00 39.78 38.60 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 1.17 0.91 0.15 6.41 2.15 -1.26 -4.87 116.67 121.34 3kr4 s ASP 150 Ca 0.10 -0.07 -0.11 0.00 0.43 0.00 0.00 52.55 52.89 3kr4 s ASP 150 Cb 0.08 -0.35 0.02 0.00 -0.30 0.00 0.00 42.92 42.37 3kr4 s ASP 150 CO 0.00 -0.11 1.59 0.11 -0.17 0.00 0.00 175.17 176.59 3kr4 h LYS 151 N 7.54 0.93 -0.24 4.34 1.57 -1.98 -1.31 116.57 127.43 3kr4 h LYS 151 Ca -0.34 -0.33 -0.04 0.00 -1.87 0.00 0.00 60.65 58.07 3kr4 h LYS 151 Cb 1.14 -0.07 -0.01 0.00 0.08 0.00 0.00 32.23 33.37 3kr4 h LYS 151 CO 0.41 0.99 0.01 1.96 -0.57 0.00 0.00 179.45 182.24 3kr4 h GLN 152 N 0.79 0.41 -0.48 3.15 1.08 -1.90 -2.44 115.11 115.72 3kr4 h GLN 152 Ca 0.13 -0.13 -0.13 0.00 -1.45 0.00 0.00 58.65 57.08 3kr4 h GLN 152 Cb 0.61 -0.04 -0.01 0.00 -0.05 0.00 0.00 27.48 27.99 3kr4 h GLN 152 CO 0.04 0.58 -0.22 0.28 -0.95 0.00 0.00 178.83 178.56 3kr4 h VAL 153 N 0.19 1.27 -1.01 -0.54 2.07 -1.86 -2.51 116.25 113.86 3kr4 h VAL 153 Ca 0.07 -1.38 0.14 0.00 0.82 0.00 0.00 66.70 66.34 3kr4 h VAL 153 Cb 0.39 1.14 -0.09 0.00 -1.52 0.00 0.00 31.29 31.20 3kr4 h VAL 153 CO 0.01 0.48 0.63 0.28 0.02 0.00 0.00 177.57 178.99 3kr4 h SER 154 N 0.85 0.89 -0.29 0.57 0.02 -1.15 -0.24 113.55 114.20 3kr4 h SER 154 Ca 0.11 0.06 -0.13 0.00 -0.84 0.00 0.00 61.79 60.99 3kr4 h SER 154 Cb 0.80 -0.11 -0.01 0.00 0.14 0.00 0.00 62.40 63.22 3kr4 h SER 154 CO 0.07 0.43 -0.28 -0.08 -1.14 0.00 0.00 176.83 175.83 3kr4 h GLU 155 N 0.93 0.80 -0.53 3.45 4.57 -1.23 -2.11 114.58 120.47 3kr4 h GLU 155 Ca 0.52 -0.35 -0.03 0.00 -1.18 0.00 0.00 59.36 58.32 3kr4 h GLU 155 Cb 0.61 -0.02 -0.03 0.00 -0.16 0.00 0.00 28.75 29.15 3kr4 h GLU 155 CO -0.30 0.98 0.21 0.35 -1.18 0.00 0.00 179.01 179.07 3kr4 h PHE 156 N 0.68 0.77 -0.11 0.92 3.57 -0.78 -2.78 116.94 119.21 3kr4 h PHE 156 Ca 0.08 -0.04 0.00 0.00 3.53 0.00 0.00 57.97 61.54 3kr4 h PHE 156 Cb 0.81 -0.24 0.00 0.00 2.79 0.00 0.00 35.95 39.31 3kr4 h PHE 156 CO 0.04 0.60 0.00 1.28 -2.23 0.00 0.00 178.31 178.00 3kr4 n LEU 157 N -4.34 1.18 -4.62 0.59 4.77 -0.22 -4.47 117.00 109.90 3kr4 n LEU 157 Ca 0.04 -0.48 -0.37 0.00 -0.03 0.00 0.00 56.01 55.17 3kr4 n LEU 157 Cb 0.16 -0.07 0.07 0.00 -2.33 0.00 0.00 43.42 41.25 3kr4 n LEU 157 CO 0.38 0.24 0.55 0.29 -1.33 0.00 0.00 177.39 177.52 3kr4 n LYS 158 N -0.01 0.72 -0.35 3.23 5.02 -0.89 -4.55 118.16 121.33 3kr4 n LYS 158 Ca 0.16 0.29 -0.01 0.00 -2.02 0.00 0.00 58.31 56.74 3kr4 n LYS 158 Cb 0.26 -2.21 0.12 0.00 -0.02 0.00 0.00 35.03 33.18 3kr4 n LYS 158 CO 0.00 0.00 0.00 -0.44 -0.52 0.00 0.00 177.40 176.44 3kr4 h ASP 159 N 0.12 1.02 0.08 4.39 3.32 -1.91 -1.63 116.42 121.81 3kr4 h ASP 159 Ca -0.48 -0.01 -0.02 0.00 0.02 0.00 0.00 57.03 56.54 3kr4 h ASP 159 Cb 1.35 -0.23 -0.00 0.00 0.22 0.00 0.00 39.33 40.67 3kr4 h ASP 159 CO 0.49 0.70 -0.08 -0.33 -1.72 0.00 0.00 179.24 178.30 3kr4 h GLU 160 N 1.18 0.00 0.08 3.56 3.07 -1.95 -0.79 114.58 119.74 3kr4 h GLU 160 Ca 0.37 0.00 -0.12 0.00 -0.50 0.00 0.00 59.36 59.11 3kr4 h GLU 160 Cb -0.00 0.00 0.01 0.00 -0.84 0.00 0.00 28.75 27.92 3kr4 h GLU 160 CO -0.12 0.08 -0.55 -0.91 -1.40 0.00 0.00 179.01 176.10 3kr4 h ASN 161 N 0.00 0.27 0.29 1.42 2.35 -1.65 -3.38 115.58 114.88 3kr4 h ASN 161 Ca -0.00 -0.95 -0.06 0.00 -0.55 0.00 0.00 56.30 54.74 3kr4 h ASN 161 Cb 0.13 -0.09 -0.01 0.00 0.05 0.00 0.00 38.32 38.41 3kr4 h ASN 161 CO 0.01 1.26 -0.27 0.24 -1.65 0.00 0.00 177.43 177.02 3kr4 h MET 162 N -0.63 0.00 0.00 0.81 2.86 -0.95 -2.60 114.93 114.42 3kr4 h MET 162 Ca -0.10 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.54 3kr4 h MET 162 Cb 1.39 0.00 0.00 0.00 0.06 0.00 0.00 31.60 33.05 3kr4 h MET 162 CO 0.08 0.27 0.00 -0.85 1.06 0.00 0.00 176.91 177.46 3kr4 n GLU 163 N -4.17 0.08 0.13 1.72 0.28 -0.33 -0.85 120.64 117.50 3kr4 n GLU 163 Ca -0.02 0.37 0.11 0.00 -0.16 0.00 0.00 57.16 57.46 3kr4 n GLU 163 Cb 0.32 -1.67 0.50 0.00 1.43 0.00 0.00 31.44 32.02 3kr4 n GLU 163 CO 0.00 0.00 0.00 1.63 -0.16 0.00 0.00 177.13 178.60 3kr4 n LYS 164 N -1.83 0.17 -4.28 3.44 5.02 -0.98 -4.68 118.16 115.01 3kr4 n LYS 164 Ca 0.02 0.49 -0.24 0.00 -2.02 0.00 0.00 58.31 56.56 3kr4 n LYS 164 Cb 0.16 -1.88 -0.08 0.00 -0.02 0.00 0.00 35.03 33.22 3kr4 n LYS 164 CO 0.00 0.00 0.00 -0.06 -0.52 0.00 0.00 177.40 176.82 3kr4 s PHE 165 N -3.37 2.71 0.27 2.13 0.40 -0.03 -5.06 117.98 115.02 3kr4 s PHE 165 Ca 0.02 -0.21 0.08 0.00 -0.60 0.00 0.00 56.93 56.22 3kr4 s PHE 165 Cb 0.08 -1.23 -0.05 0.00 0.51 0.00 0.00 43.02 42.32 3kr4 s PHE 165 CO 0.32 0.59 -0.09 0.54 0.70 0.00 0.00 175.22 177.27 3kr4 s ASN 166 N -3.44 2.87 0.00 1.36 2.20 -1.26 -1.95 114.94 114.72 3kr4 s ASN 166 Ca 0.30 -1.14 0.19 0.00 -0.94 0.00 0.00 52.86 51.27 3kr4 s ASN 166 Cb -0.07 -0.19 0.52 0.00 -2.00 0.00 0.00 41.25 39.51 3kr4 s ASN 166 CO 0.19 -0.26 1.43 0.52 -2.94 0.00 0.00 177.10 176.04 3kr4 n VAL 167 N -0.56 0.59 -1.56 3.54 0.31 -0.38 -4.67 118.33 115.61 3kr4 n VAL 167 Ca -0.06 -0.67 -0.55 0.00 -0.01 0.00 0.00 64.34 63.05 3kr4 n VAL 167 Cb 0.62 0.49 -0.07 0.00 -0.91 0.00 0.00 33.84 33.98 3kr4 n VAL 167 CO 0.00 0.00 0.00 1.17 -1.32 0.00 0.00 176.83 176.68 3kr4 n LYS 168 N 1.04 0.63 -1.68 5.55 4.81 -1.26 -0.07 118.16 127.18 3kr4 n LYS 168 Ca 0.18 0.23 -0.54 0.00 -0.87 0.00 0.00 58.31 57.31 3kr4 n LYS 168 Cb 0.47 -1.81 -0.06 0.00 0.02 0.00 0.00 35.03 33.65 3kr4 n LYS 168 CO 0.00 0.00 0.00 -0.11 1.17 0.00 0.00 177.40 178.46 3kr4 n LEU 169 N 2.17 2.52 0.00 3.14 7.94 -1.26 -0.55 117.00 130.96 3kr4 n LEU 169 Ca 0.19 1.06 0.00 0.00 -1.11 0.00 0.00 56.01 56.16 3kr4 n LEU 169 Cb 0.14 -1.21 0.00 0.00 0.53 0.00 0.00 43.42 42.87 3kr4 n LEU 169 CO 0.63 -0.45 0.00 0.61 -1.11 0.00 0.00 177.39 177.07 3kr4 n GLY 170 N 3.90 2.39 3.75 -3.96 0.00 -0.41 -4.96 105.19 105.89 3kr4 n GLY 170 Ca 0.24 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.84 3kr4 n GLY 170 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 3kr4 s THR 171 N -2.26 2.34 0.01 2.61 2.01 0.28 -4.73 115.64 115.91 3kr4 s THR 171 Ca 0.00 0.29 -0.02 0.00 0.31 0.00 0.00 61.69 62.26 3kr4 s THR 171 Cb 0.00 -3.18 -0.01 0.00 0.01 0.00 0.00 72.50 69.31 3kr4 s THR 171 CO 0.00 0.05 0.03 -0.94 -0.69 0.00 0.00 174.62 173.06 3kr4 s SER 172 N 0.43 0.16 0.02 3.53 1.04 -1.26 0.27 113.70 117.89 3kr4 s SER 172 Ca 0.61 -0.39 0.01 0.00 0.48 0.00 0.00 55.95 56.66 3kr4 s SER 172 Cb -0.45 0.13 -0.02 0.00 0.10 0.00 0.00 66.02 65.79 3kr4 s SER 172 CO 0.46 -0.32 -0.04 -0.54 0.98 0.00 0.00 173.24 173.78 3kr4 s LYS 173 N -1.40 0.35 -0.02 4.02 -0.14 -1.17 -5.03 119.74 116.35 3kr4 s LYS 173 Ca -0.15 -0.56 -0.14 0.00 -1.36 0.00 0.00 55.97 53.77 3kr4 s LYS 173 Cb -0.09 -0.07 0.02 0.00 -1.68 0.00 0.00 37.83 36.01 3kr4 s LYS 173 CO -0.00 0.00 0.29 -3.38 -0.76 0.00 0.00 175.35 171.50 3kr4 s HIS 174 N -1.17 -0.17 -0.01 3.18 -3.43 -1.26 -1.52 115.29 110.91 3kr4 s HIS 174 Ca -0.11 0.26 0.02 0.00 -0.80 0.00 0.00 55.06 54.44 3kr4 s HIS 174 Cb -0.08 0.08 -0.00 0.00 -1.43 0.00 0.00 32.58 31.15 3kr4 s HIS 174 CO -0.00 -0.36 -0.07 -0.06 -2.00 0.00 0.00 174.74 172.25 3kr4 s PHE 175 N -1.21 0.65 0.19 0.38 0.40 -0.22 -4.93 117.98 113.24 3kr4 s PHE 175 Ca -0.13 -0.13 -0.19 0.00 -0.60 0.00 0.00 56.93 55.89 3kr4 s PHE 175 Cb -0.05 -0.44 -0.08 0.00 0.51 0.00 0.00 43.02 42.96 3kr4 s PHE 175 CO 0.04 -0.03 0.68 0.71 0.70 0.00 0.00 175.22 177.32 3kr4 s TYR 176 N -0.06 3.66 0.24 0.36 1.51 -1.26 -0.66 117.35 121.15 3kr4 s TYR 176 Ca 0.01 1.32 -0.22 0.00 -1.01 0.00 0.00 57.07 57.18 3kr4 s TYR 176 Cb -0.04 -2.57 0.03 0.00 -0.11 0.00 0.00 41.96 39.28 3kr4 s TYR 176 CO -0.00 0.38 0.72 0.00 -1.11 0.00 0.00 175.55 175.54 3kr4 s MET 177 N -1.87 1.64 -0.08 -0.62 0.23 -0.21 -4.99 119.30 113.40 3kr4 s MET 177 Ca 0.41 -0.86 -0.18 0.00 -1.03 0.00 0.00 55.69 54.02 3kr4 s MET 177 Cb -0.17 0.59 -0.05 0.00 -1.53 0.00 0.00 34.83 33.67 3kr4 s MET 177 CO 0.21 -0.74 0.50 -0.06 -2.03 0.00 0.00 175.02 172.89 3kr4 s PHE 178 N -3.82 3.57 0.00 3.16 0.08 -1.26 -0.78 117.98 118.93 3kr4 s PHE 178 Ca 0.09 0.97 0.00 0.00 0.12 0.00 0.00 56.93 58.11 3kr4 s PHE 178 Cb -0.05 -2.54 0.00 0.00 -0.57 0.00 0.00 43.02 39.86 3kr4 s PHE 178 CO 0.03 0.25 0.00 0.27 -0.10 0.00 0.00 175.22 175.67 3kr4 n ASN 179 N 3.30 0.00 0.06 1.36 6.94 -1.19 -4.77 115.26 120.97 3kr4 n ASN 179 Ca -0.08 -0.84 0.15 0.00 -0.02 0.00 0.00 54.58 53.80 3kr4 n ASN 179 Cb 0.52 0.00 0.64 0.00 -2.36 0.00 0.00 39.78 38.58 3kr4 n ASN 179 CO 0.00 0.00 0.00 0.44 -1.03 0.00 0.00 177.26 176.67 3kr4 h ASP 180 N 0.00 0.06 -0.18 0.53 3.32 -1.91 -1.90 116.42 116.34 3kr4 h ASP 180 Ca 0.00 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.05 3kr4 h ASP 180 Cb 0.00 -0.01 0.00 0.00 0.22 0.00 0.00 39.33 39.54 3kr4 h ASP 180 CO 0.00 0.04 0.00 0.59 -1.72 0.00 0.00 179.24 178.15 3kr4 n ASN 181 N -4.44 1.81 -2.56 6.45 3.02 -1.26 -4.91 115.26 113.37 3kr4 n ASN 181 Ca 0.06 -1.73 -0.19 0.00 -0.03 0.00 0.00 54.58 52.70 3kr4 n ASN 181 Cb 0.42 -0.11 0.03 0.00 -0.61 0.00 0.00 39.78 39.51 3kr4 n ASN 181 CO 0.00 0.00 0.00 0.29 -2.62 0.00 0.00 177.26 174.93 3kr4 n LYS 182 N 0.42 -4.19 -3.83 3.52 4.76 -0.72 -5.01 118.16 113.12 3kr4 n LYS 182 Ca 0.16 0.76 -0.36 0.00 -2.87 0.00 0.00 58.31 56.00 3kr4 n LYS 182 Cb 0.35 -5.30 -0.13 0.00 -1.84 0.00 0.00 35.03 28.11 3kr4 n LYS 182 CO 0.00 0.00 0.00 1.21 -1.37 0.00 0.00 177.40 177.24 3kr4 s ASN 183 N -2.78 4.84 -0.13 4.39 2.47 -1.26 -4.82 114.94 117.66 3kr4 s ASN 183 Ca 0.26 -0.71 -0.39 0.00 0.42 0.00 0.00 52.86 52.44 3kr4 s ASN 183 Cb -0.12 -1.81 -0.17 0.00 -1.45 0.00 0.00 41.25 37.71 3kr4 s ASN 183 CO 0.32 -0.15 1.52 -0.24 -3.72 0.00 0.00 177.10 174.83 3kr4 n SER 184 N 4.81 1.83 -4.09 -4.21 2.88 -1.26 -3.16 113.62 110.41 3kr4 n SER 184 Ca -0.15 1.11 -0.15 0.00 -1.33 0.00 0.00 58.87 58.34 3kr4 n SER 184 Cb 0.48 -1.13 -0.12 0.00 -0.75 0.00 0.00 64.21 62.70 3kr4 n SER 184 CO 0.00 0.00 0.00 0.68 -1.23 0.00 0.00 175.04 174.49 3kr4 s VAL 185 N 2.02 0.75 -0.06 2.46 -7.23 0.04 -4.47 120.40 113.92 3kr4 s VAL 185 Ca 0.93 -1.07 -0.00 0.00 -1.81 0.00 0.00 61.98 60.03 3kr4 s VAL 185 Cb -1.07 -0.76 -0.03 0.00 0.56 0.00 0.00 36.38 35.08 3kr4 s VAL 185 CO 0.59 -0.26 -0.01 0.00 -0.31 0.00 0.00 175.10 175.11 3kr4 s ALA 186 N -1.19 3.24 -0.02 1.32 0.00 0.71 -1.04 121.76 124.78 3kr4 s ALA 186 Ca -0.06 -0.86 0.02 0.00 0.00 0.00 0.00 51.96 51.06 3kr4 s ALA 186 Cb -0.09 -1.40 0.01 0.00 0.00 0.00 0.00 23.12 21.63 3kr4 s ALA 186 CO 0.01 0.60 -0.06 0.08 0.00 0.00 0.00 175.76 176.40 3kr4 s VAL 187 N -0.93 0.52 0.00 0.00 1.01 0.16 -0.70 120.40 120.46 3kr4 s VAL 187 Ca 0.15 -0.20 0.00 0.00 0.00 0.00 0.00 61.98 61.93 3kr4 s VAL 187 Cb -0.11 -0.49 0.00 0.00 0.00 0.00 0.00 36.38 35.78 3kr4 s VAL 187 CO 0.05 0.18 0.00 0.61 0.00 0.00 0.00 175.10 175.94 3kr4 n GLY 188 N 3.44 2.30 3.27 4.51 0.00 0.20 -1.05 105.19 117.85 3kr4 n GLY 188 Ca -0.19 -0.60 -0.10 0.00 0.00 0.00 0.00 46.02 45.13 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 -2.14 -0.06 -0.08 1.61 1.13 -0.58 -0.42 117.35 116.81 3kr4 s TYR 189 Ca 0.00 -0.26 0.04 0.00 -1.41 0.00 0.00 57.07 55.43 3kr4 s TYR 189 Cb 0.00 0.12 0.00 0.00 -1.10 0.00 0.00 41.96 40.98 3kr4 s TYR 189 CO 0.00 -0.61 -0.20 0.08 -2.51 0.00 0.00 175.55 172.31 3kr4 s VAL 190 N -3.60 1.72 0.20 -3.49 1.01 -0.34 -3.04 120.40 112.87 3kr4 s VAL 190 Ca 0.02 -0.83 -0.30 0.00 0.00 0.00 0.00 61.98 60.88 3kr4 s VAL 190 Cb 0.02 -1.50 -0.08 0.00 0.00 0.00 0.00 36.38 34.82 3kr4 s VAL 190 CO -0.10 0.48 1.16 -0.83 0.00 0.00 0.00 175.10 175.81 3kr4 s GLY 191 N 0.41 2.79 -0.17 4.51 0.00 0.14 -2.48 107.32 112.52 3kr4 s GLY 191 Ca -0.16 0.91 0.17 0.00 0.00 0.00 0.00 44.72 45.64 3kr4 s GLY 191 CO 0.07 1.75 1.32 0.00 0.00 0.00 0.00 173.10 176.24 3kr4 n GLY 193 N -0.91 0.21 0.00 0.00 0.00 0.90 -4.45 105.19 100.93 3kr4 n GLY 193 Ca 0.20 -0.93 0.00 0.00 0.00 0.00 0.00 46.02 45.30 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 0.20 0.80 -4.66 1.61 3.41 -1.26 -1.38 113.62 112.34 3kr4 n SER 194 Ca 0.00 -1.36 -0.38 0.00 -0.26 0.00 0.00 58.87 56.88 3kr4 n SER 194 Cb 0.00 0.00 -0.08 0.00 -0.26 0.00 0.00 64.21 63.87 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 -0.36 5.26 0.14 -3.33 1.01 -1.26 -4.26 120.40 117.60 3kr4 s VAL 195 Ca 0.00 0.49 -0.19 0.00 0.00 0.00 0.00 61.98 62.28 3kr4 s VAL 195 Cb 0.00 -3.64 -0.01 0.00 0.00 0.00 0.00 36.38 32.74 3kr4 s VAL 195 CO 0.00 0.28 1.71 0.00 0.00 0.00 0.00 175.10 177.10 3kr4 h ALA 196 N 7.48 0.22 -2.84 5.51 0.00 -1.94 -3.40 119.26 124.29 3kr4 h ALA 196 Ca -0.37 0.07 -0.61 0.00 0.00 0.00 0.00 54.91 54.01 3kr4 h ALA 196 Cb 1.17 0.13 -0.12 0.00 0.00 0.00 0.00 17.79 18.96 3kr4 h ALA 196 CO 0.69 -0.42 -0.21 0.16 0.00 0.00 0.00 179.25 179.47 3kr4 s ASP 197 N -5.24 6.40 0.10 0.00 -4.77 -1.26 -4.57 116.67 107.34 3kr4 s ASP 197 Ca -0.13 0.48 -0.21 0.00 -3.30 0.00 0.00 52.55 49.38 3kr4 s ASP 197 Cb 0.11 -2.23 -0.07 0.00 -1.09 0.00 0.00 42.92 39.64 3kr4 s ASP 197 CO 0.69 -0.09 0.63 -0.76 0.70 0.00 0.00 175.17 176.34 3kr4 s LEU 198 N 1.43 4.54 0.77 2.11 1.43 -1.26 -5.07 118.68 122.63 3kr4 s LEU 198 Ca 0.18 1.37 -0.12 0.00 -1.03 0.00 0.00 54.13 54.54 3kr4 s LEU 198 Cb -0.15 -3.03 0.05 0.00 0.03 0.00 0.00 46.19 43.09 3kr4 s LEU 198 CO 0.08 0.25 1.15 -0.94 0.23 0.00 0.00 176.35 177.12 3kr4 s SER 199 N -1.15 4.87 0.39 2.29 1.04 -1.26 -4.84 113.70 115.04 3kr4 s SER 199 Ca 0.31 0.91 0.06 0.00 0.48 0.00 0.00 55.95 57.71 3kr4 s SER 199 Cb -0.20 -1.52 0.78 0.00 0.10 0.00 0.00 66.02 65.18 3kr4 s SER 199 CO 0.21 -1.69 2.03 1.05 0.98 0.00 0.00 173.24 175.82 3kr4 h GLU 200 N -0.90 0.60 -0.43 4.02 -0.00 -1.98 -0.62 114.58 115.27 3kr4 h GLU 200 Ca -0.46 -0.05 -0.12 0.00 -0.00 0.00 0.00 59.36 58.73 3kr4 h GLU 200 Cb 1.30 -0.13 -0.01 0.00 -0.00 0.00 0.00 28.75 29.91 3kr4 h GLU 200 CO 0.65 0.42 -0.21 0.00 -0.00 0.00 0.00 179.01 179.87 3kr4 h ALA 201 N 1.68 0.61 -0.52 1.06 0.00 -1.93 -0.38 119.26 119.78 3kr4 h ALA 201 Ca 0.16 -0.38 -0.02 0.00 0.00 0.00 0.00 54.91 54.67 3kr4 h ALA 201 Cb -0.02 -0.15 -0.02 0.00 0.00 0.00 0.00 17.79 17.59 3kr4 h ALA 201 CO -0.03 0.59 0.23 -0.44 0.00 0.00 0.00 179.25 179.60 3kr4 h ASP 202 N 0.74 0.70 -0.63 0.00 3.32 -1.81 -2.22 116.42 116.53 3kr4 h ASP 202 Ca 0.10 -0.15 -0.04 0.00 0.02 0.00 0.00 57.03 56.95 3kr4 h ASP 202 Cb 0.78 -0.18 -0.03 0.00 0.22 0.00 0.00 39.33 40.12 3kr4 h ASP 202 CO 0.06 0.66 0.24 -0.03 -1.72 0.00 0.00 179.24 178.45 3kr4 h MET 203 N 0.70 0.98 -0.88 3.56 4.05 -1.07 -1.76 114.93 120.52 3kr4 h MET 203 Ca 0.18 -0.18 0.01 0.00 -0.28 0.00 0.00 59.70 59.43 3kr4 h MET 203 Cb 0.16 -0.16 -0.04 0.00 -0.80 0.00 0.00 31.60 30.75 3kr4 h MET 203 CO -0.02 0.82 0.58 0.87 0.23 0.00 0.00 176.91 179.39 3kr4 h LYS 204 N 0.96 1.16 -0.59 0.39 1.57 -0.74 -0.91 116.57 118.42 3kr4 h LYS 204 Ca 0.22 -0.07 -0.03 0.00 -1.87 0.00 0.00 60.65 58.89 3kr4 h LYS 204 Cb 0.22 -0.26 -0.03 0.00 0.08 0.00 0.00 32.23 32.24 3kr4 h LYS 204 CO -0.02 0.78 0.24 0.00 -0.57 0.00 0.00 179.45 179.88 3kr4 h ARG 205 N 1.20 0.88 0.20 3.15 3.08 -1.05 0.68 114.38 122.52 3kr4 h ARG 205 Ca 0.32 -0.16 0.01 0.00 0.07 0.00 0.00 59.98 60.22 3kr4 h ARG 205 Cb -0.13 -0.15 -0.02 0.00 0.08 0.00 0.00 29.97 29.75 3kr4 h ARG 205 CO -0.07 0.75 -0.22 0.28 -1.07 0.00 0.00 179.97 179.64 3kr4 h VAL 206 N 0.82 0.52 -0.68 2.04 2.07 -0.91 -2.57 116.25 117.53 3kr4 h VAL 206 Ca 0.20 0.00 0.04 0.00 0.82 0.00 0.00 66.70 67.76 3kr4 h VAL 206 Cb 0.19 0.52 -0.05 0.00 -1.52 0.00 0.00 31.29 30.43 3kr4 h VAL 206 CO -0.02 0.00 0.41 0.58 0.02 0.00 0.00 177.57 178.56 3kr4 h VAL 207 N -0.46 1.04 -0.80 2.57 2.07 -0.94 -1.60 116.25 118.13 3kr4 h VAL 207 Ca 0.00 -0.27 0.06 0.00 0.82 0.00 0.00 66.70 67.31 3kr4 h VAL 207 Cb 0.44 0.20 -0.05 0.00 -1.52 0.00 0.00 31.29 30.36 3kr4 h VAL 207 CO -0.07 0.14 0.52 -0.07 0.02 0.00 0.00 177.57 178.12 3kr4 h LEU 208 N 0.78 0.79 -0.46 2.57 4.07 -0.73 0.14 115.31 122.47 3kr4 h LEU 208 Ca 0.28 0.00 -0.17 0.00 0.08 0.00 0.00 57.88 58.07 3kr4 h LEU 208 Cb 0.08 -0.17 -0.00 0.00 1.08 0.00 0.00 40.66 41.65 3kr4 h LEU 208 CO -0.13 0.52 -0.65 -1.28 -1.08 0.00 0.00 178.44 175.82 3kr4 h SER 209 N 0.90 0.54 -0.41 -0.43 0.87 -1.00 -1.52 113.55 112.52 3kr4 h SER 209 Ca 0.34 -0.33 -0.04 0.00 -1.23 0.00 0.00 61.79 60.53 3kr4 h SER 209 Cb 0.18 -0.16 -0.02 0.00 -0.44 0.00 0.00 62.40 61.96 3kr4 h SER 209 CO -0.11 1.05 0.10 0.25 -0.53 0.00 0.00 176.83 177.59 3kr4 h LEU 210 N 0.34 0.62 -0.99 2.23 5.85 -0.36 -2.97 115.31 120.03 3kr4 h LEU 210 Ca -0.01 -0.23 -0.04 0.00 0.84 0.00 0.00 57.88 58.43 3kr4 h LEU 210 Cb 1.21 -0.16 -0.03 0.00 0.37 0.00 0.00 40.66 42.04 3kr4 h LEU 210 CO 0.12 0.69 0.23 0.58 -0.34 0.00 0.00 178.44 179.72 3kr4 h VAL 211 N 0.52 1.23 -0.79 1.05 2.07 -0.54 -1.84 116.25 117.95 3kr4 h VAL 211 Ca 0.13 -0.76 0.09 0.00 0.82 0.00 0.00 66.70 66.97 3kr4 h VAL 211 Cb 0.31 0.49 -0.07 0.00 -1.52 0.00 0.00 31.29 30.50 3kr4 h VAL 211 CO 0.00 0.30 0.45 0.74 0.02 0.00 0.00 177.57 179.08 3kr4 h THR 212 N 0.94 0.92 -0.53 2.57 2.02 -1.23 0.23 112.91 117.83 3kr4 h THR 212 Ca 0.22 -0.26 -0.11 0.00 0.77 0.00 0.00 66.41 67.03 3kr4 h THR 212 Cb 0.22 0.09 -0.02 0.00 -1.74 0.00 0.00 68.15 66.70 3kr4 h THR 212 CO -0.01 0.14 -0.09 0.24 0.37 0.00 0.00 175.52 176.17 3kr4 h MET 213 N 0.77 0.98 -0.31 6.66 2.07 -1.25 -2.23 114.93 121.62 3kr4 h MET 213 Ca 0.37 -0.34 -0.07 0.00 -2.07 0.00 0.00 59.70 57.59 3kr4 h MET 213 Cb 0.32 -0.07 -0.02 0.00 -1.87 0.00 0.00 31.60 29.96 3kr4 h MET 213 CO -0.23 1.01 -0.12 -0.07 1.07 0.00 0.00 176.91 178.57 3kr4 h LEU 214 N 0.88 0.51 -0.81 1.22 3.38 -0.52 -2.36 115.31 117.61 3kr4 h LEU 214 Ca 0.14 -0.14 -0.04 0.00 0.09 0.00 0.00 57.88 57.94 3kr4 h LEU 214 Cb 0.64 -0.14 -0.01 0.00 0.09 0.00 0.00 40.66 41.24 3kr4 h LEU 214 CO 0.04 0.67 -0.19 0.45 0.09 0.00 0.00 178.44 179.50 3kr4 h HIS 215 N 0.49 0.00 -0.12 1.13 3.86 -0.37 -3.22 115.15 116.92 3kr4 h HIS 215 Ca 0.09 0.00 0.00 0.00 -1.16 0.00 0.00 60.37 59.30 3kr4 h HIS 215 Cb 0.50 0.00 0.00 0.00 1.06 0.00 0.00 27.41 28.97 3kr4 h HIS 215 CO 0.02 0.19 0.00 -0.25 0.86 0.00 0.00 177.93 178.75 3kr4 n ASP 216 N -3.26 2.88 -3.95 2.45 9.92 -0.86 -4.94 116.55 118.78 3kr4 n ASP 216 Ca 0.01 -1.88 -0.18 0.00 -0.53 0.00 0.00 54.79 52.20 3kr4 n ASP 216 Cb 0.47 -0.06 -0.15 0.00 -0.64 0.00 0.00 41.12 40.74 3kr4 n ASP 216 CO 0.00 0.00 0.00 0.20 0.13 0.00 0.00 177.20 177.53 3kr4 s ASN 217 N -1.62 0.89 -0.41 -2.24 0.01 -0.98 -5.06 114.94 105.53 3kr4 s ASN 217 Ca 0.27 -0.13 -0.27 0.00 -0.71 0.00 0.00 52.86 52.02 3kr4 s ASN 217 Cb 0.18 -0.25 0.02 0.00 0.41 0.00 0.00 41.25 41.61 3kr4 s ASN 217 CO 0.26 0.03 1.01 -0.54 -1.51 0.00 0.00 177.10 176.35 3kr4 s LYS 218 N 0.29 3.78 0.01 -0.60 1.02 -1.26 -4.86 119.74 118.11 3kr4 s LYS 218 Ca -0.04 0.56 0.01 0.00 0.02 0.00 0.00 55.97 56.52 3kr4 s LYS 218 Cb -0.08 -3.85 -0.01 0.00 -0.52 0.00 0.00 37.83 33.37 3kr4 s LYS 218 CO 0.00 -1.13 -0.03 -0.51 -0.92 0.00 0.00 175.35 172.77 3kr4 s LEU 219 N 3.85 2.08 0.04 3.17 1.43 -1.26 -5.03 118.68 122.96 3kr4 s LEU 219 Ca 0.42 -0.19 0.22 0.00 -1.03 0.00 0.00 54.13 53.55 3kr4 s LEU 219 Cb -0.10 -0.05 -0.10 0.00 0.03 0.00 0.00 46.19 45.97 3kr4 s LEU 219 CO 0.24 -0.08 0.86 -1.54 0.23 0.00 0.00 176.35 176.06 3kr4 n SER 220 N 2.56 0.52 -3.73 2.29 3.41 -1.26 -3.80 113.62 113.60 3kr4 n SER 220 Ca -0.16 -0.22 -0.12 0.00 -0.26 0.00 0.00 58.87 58.11 3kr4 n SER 220 Cb 0.58 1.12 -0.11 0.00 -0.26 0.00 0.00 64.21 65.53 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 -3.27 0.34 -0.11 4.33 2.20 -1.26 -0.95 119.74 121.03 3kr4 s LYS 221 Ca 0.01 0.57 0.01 0.00 -0.36 0.00 0.00 55.97 56.19 3kr4 s LYS 221 Cb 0.14 0.05 -0.02 0.00 -1.51 0.00 0.00 37.83 36.49 3kr4 s LYS 221 CO 0.84 -0.11 -0.12 -1.17 -0.36 0.00 0.00 175.35 174.43 3kr4 s LEU 222 N 0.79 2.81 -0.10 5.43 2.96 -0.60 -1.39 118.68 128.59 3kr4 s LEU 222 Ca -0.05 -0.25 0.03 0.00 -0.22 0.00 0.00 54.13 53.64 3kr4 s LEU 222 Cb -0.06 -1.62 -0.01 0.00 0.50 0.00 0.00 46.19 45.00 3kr4 s LEU 222 CO -0.06 0.23 -0.19 -0.89 -1.32 0.00 0.00 176.35 174.12 3kr4 s THR 223 N -0.02 2.51 -0.15 3.68 2.01 0.70 -0.62 115.64 123.74 3kr4 s THR 223 Ca -0.03 -0.87 0.00 0.00 0.31 0.00 0.00 61.69 61.11 3kr4 s THR 223 Cb -0.14 -1.99 -0.00 0.00 0.01 0.00 0.00 72.50 70.37 3kr4 s THR 223 CO 0.04 0.55 -0.15 -0.69 -0.69 0.00 0.00 174.62 173.67 3kr4 s VAL 224 N 0.18 2.70 -0.32 3.82 1.01 0.09 -0.36 120.40 127.52 3kr4 s VAL 224 Ca -0.11 -0.77 -0.07 0.00 0.00 0.00 0.00 61.98 61.03 3kr4 s VAL 224 Cb -0.16 -2.13 0.02 0.00 0.00 0.00 0.00 36.38 34.11 3kr4 s VAL 224 CO 0.06 0.52 0.11 -0.69 0.00 0.00 0.00 175.10 175.10 3kr4 s VAL 225 N 0.69 3.97 -0.59 2.92 1.01 0.15 -0.87 120.40 127.69 3kr4 s VAL 225 Ca -0.07 -0.89 -0.27 0.00 0.00 0.00 0.00 61.98 60.74 3kr4 s VAL 225 Cb -0.16 -3.15 0.03 0.00 0.00 0.00 0.00 36.38 33.10 3kr4 s VAL 225 CO 0.02 -0.07 1.16 -0.36 0.00 0.00 0.00 175.10 175.85 3kr4 s PHE 226 N 1.47 2.61 -0.41 5.22 0.40 -0.01 -0.49 117.98 126.77 3kr4 s PHE 226 Ca 0.01 0.31 0.05 0.00 -0.60 0.00 0.00 56.93 56.70 3kr4 s PHE 226 Cb -0.18 -4.46 0.53 0.00 0.51 0.00 0.00 43.02 39.42 3kr4 s PHE 226 CO 0.03 -1.59 1.66 0.39 0.70 0.00 0.00 175.22 176.41 3kr4 n GLU 227 N 8.36 2.36 -4.33 0.44 1.02 -0.49 -4.68 120.64 123.32 3kr4 n GLU 227 Ca 0.07 -3.31 -0.17 0.00 -0.02 0.00 0.00 57.16 53.73 3kr4 n GLU 227 Cb 0.49 -2.07 -0.10 0.00 -0.02 0.00 0.00 31.44 29.74 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 -3.78 1.27 -0.14 -3.67 -4.36 -1.25 -4.50 121.20 104.77 3kr4 s ILE 228 Ca 0.53 -2.08 -0.14 0.00 -0.26 0.00 0.00 60.65 58.70 3kr4 s ILE 228 Cb 0.45 -2.20 -0.05 0.00 1.25 0.00 0.00 42.46 41.91 3kr4 s ILE 228 CO 0.03 -0.46 0.32 0.20 0.24 0.00 0.00 174.94 175.27 3kr4 s ASN 229 N -3.30 6.49 0.01 4.36 0.01 -1.26 -5.02 114.94 116.24 3kr4 s ASN 229 Ca 0.25 0.58 0.01 0.00 -0.71 0.00 0.00 52.86 52.99 3kr4 s ASN 229 Cb 0.04 -2.20 -0.01 0.00 0.41 0.00 0.00 41.25 39.49 3kr4 s ASN 229 CO 0.07 0.11 -0.04 0.68 -1.51 0.00 0.00 177.10 176.40 3kr4 s VAL 230 N 0.35 0.31 0.95 1.60 -7.23 -1.26 -4.71 120.40 110.42 3kr4 s VAL 230 Ca 0.18 -0.40 -0.16 0.00 -1.81 0.00 0.00 61.98 59.79 3kr4 s VAL 230 Cb -0.13 -0.31 0.19 0.00 0.56 0.00 0.00 36.38 36.69 3kr4 s VAL 230 CO 0.05 -0.06 1.31 1.51 -0.31 0.00 0.00 175.10 177.60 3kr4 s ASP 231 N -0.50 3.18 0.19 4.85 3.84 -1.26 -4.79 116.67 122.18 3kr4 s ASP 231 Ca -0.02 0.28 -0.12 0.00 -0.00 0.00 0.00 52.55 52.69 3kr4 s ASP 231 Cb -0.04 -0.34 0.19 0.00 -1.38 0.00 0.00 42.92 41.35 3kr4 s ASP 231 CO -0.00 -2.69 1.76 0.11 -0.00 0.00 0.00 175.17 174.35 3kr4 h LYS 232 N -1.61 0.43 -0.56 2.11 1.57 -1.99 -0.30 116.57 116.22 3kr4 h LYS 232 Ca -0.44 -0.03 -0.02 0.00 -1.87 0.00 0.00 60.65 58.29 3kr4 h LYS 232 Cb 1.24 -0.10 -0.03 0.00 0.08 0.00 0.00 32.23 33.43 3kr4 h LYS 232 CO 0.39 0.28 0.28 -0.91 -0.57 0.00 0.00 179.45 178.92 3kr4 h ASN 233 N 0.44 0.72 0.67 0.86 2.35 -1.93 -0.95 115.58 117.73 3kr4 h ASN 233 Ca 0.26 -0.12 -0.12 0.00 -0.55 0.00 0.00 56.30 55.77 3kr4 h ASN 233 Cb 0.24 -0.18 -0.02 0.00 0.05 0.00 0.00 38.32 38.41 3kr4 h ASN 233 CO -0.23 0.64 -0.57 0.25 -1.65 0.00 0.00 177.43 175.87 3kr4 h LEU 234 N 0.75 0.00 -0.40 1.61 5.85 -1.83 -0.29 115.31 121.00 3kr4 h LEU 234 Ca 0.19 0.00 -0.02 0.00 0.84 0.00 0.00 57.88 58.89 3kr4 h LEU 234 Cb 0.10 0.00 -0.02 0.00 0.37 0.00 0.00 40.66 41.11 3kr4 h LEU 234 CO -0.03 0.57 0.16 0.15 -0.34 0.00 0.00 178.44 178.96 3kr4 h PHE 235 N 0.00 0.60 -0.57 1.25 3.57 -0.85 0.74 116.94 121.68 3kr4 h PHE 235 Ca -0.01 -0.04 -0.03 0.00 3.53 0.00 0.00 57.97 61.42 3kr4 h PHE 235 Cb 1.06 -0.18 -0.03 0.00 2.79 0.00 0.00 35.95 39.59 3kr4 h PHE 235 CO 0.00 0.53 0.22 -0.09 -2.23 0.00 0.00 178.31 176.74 3kr4 h ARG 236 N 0.50 0.86 -0.98 1.11 2.43 -0.84 -2.25 114.38 115.20 3kr4 h ARG 236 Ca 0.13 -0.16 0.05 0.00 -0.81 0.00 0.00 59.98 59.19 3kr4 h ARG 236 Cb 0.18 -0.14 -0.06 0.00 -0.42 0.00 0.00 29.97 29.53 3kr4 h ARG 236 CO -0.01 0.74 0.64 0.35 -1.51 0.00 0.00 179.97 180.18 3kr4 h PHE 237 N 0.79 1.19 -0.35 2.20 3.57 -0.92 0.03 116.94 123.45 3kr4 h PHE 237 Ca 0.19 0.03 0.06 0.00 3.53 0.00 0.00 57.97 61.78 3kr4 h PHE 237 Cb 0.21 -0.40 -0.06 0.00 2.79 0.00 0.00 35.95 38.50 3kr4 h PHE 237 CO 0.01 0.66 0.00 0.35 -2.23 0.00 0.00 178.31 177.11 3kr4 h PHE 238 N 1.21 -0.01 -0.14 0.41 3.57 -0.29 -1.17 116.94 120.52 3kr4 h PHE 238 Ca 0.40 0.03 -0.04 0.00 3.53 0.00 0.00 57.97 61.89 3kr4 h PHE 238 Cb 0.06 0.06 -0.00 0.00 2.79 0.00 0.00 35.95 38.85 3kr4 h PHE 238 CO -0.00 -0.06 -0.06 -0.07 -2.23 0.00 0.00 178.31 175.88 3kr4 h LEU 239 N 0.10 0.31 -0.17 0.59 4.07 -0.97 0.37 115.31 119.61 3kr4 h LEU 239 Ca 0.17 -0.41 0.03 0.00 0.08 0.00 0.00 57.88 57.75 3kr4 h LEU 239 Cb 0.23 -0.08 -0.02 0.00 1.08 0.00 0.00 40.66 41.86 3kr4 h LEU 239 CO -0.28 0.64 0.01 -0.33 -1.08 0.00 0.00 178.44 177.41 3kr4 h GLU 240 N -0.03 0.07 -0.51 1.13 5.08 -0.89 -0.64 114.58 118.79 3kr4 h GLU 240 Ca 0.03 -0.00 -0.01 0.00 -1.00 0.00 0.00 59.36 58.38 3kr4 h GLU 240 Cb 0.53 -0.02 -0.02 0.00 0.50 0.00 0.00 28.75 29.74 3kr4 h GLU 240 CO 0.02 0.05 0.28 1.15 -1.00 0.00 0.00 179.01 179.51 3kr4 h THR 241 N 0.07 1.17 0.01 1.13 2.02 -1.17 0.01 112.91 116.15 3kr4 h THR 241 Ca 0.08 -0.44 0.02 0.00 0.77 0.00 0.00 66.41 66.83 3kr4 h THR 241 Cb 0.09 0.54 -0.02 0.00 -1.74 0.00 0.00 68.15 67.02 3kr4 h THR 241 CO -0.12 0.19 -0.09 0.25 0.37 0.00 0.00 175.52 176.11 3kr4 h LEU 242 N 0.68 -0.27 -0.12 2.58 5.85 -0.65 0.51 115.31 123.88 3kr4 h LEU 242 Ca 0.18 0.04 0.00 0.00 0.84 0.00 0.00 57.88 58.95 3kr4 h LEU 242 Cb 0.05 0.11 -0.01 0.00 0.37 0.00 0.00 40.66 41.19 3kr4 h LEU 242 CO -0.03 -0.14 0.07 -0.26 -0.34 0.00 0.00 178.44 177.74 3kr4 h PHE 243 N -0.17 0.13 -0.17 1.25 0.04 -0.96 -0.24 116.94 116.83 3kr4 h PHE 243 Ca 0.03 0.00 -0.02 0.00 2.80 0.00 0.00 57.97 60.79 3kr4 h PHE 243 Cb 0.21 -0.04 -0.01 0.00 2.20 0.00 0.00 35.95 38.31 3kr4 h PHE 243 CO -0.16 0.08 0.03 -0.92 -0.60 0.00 0.00 178.31 176.74 3kr4 h TYR 244 N 0.15 0.30 0.00 -0.55 3.20 -0.85 -1.83 116.97 117.38 3kr4 h TYR 244 Ca 0.05 -0.04 -0.09 0.00 3.14 0.00 0.00 58.73 61.78 3kr4 h TYR 244 Cb -0.00 -0.08 -0.01 0.00 1.54 0.00 0.00 36.73 38.17 3kr4 h TYR 244 CO -0.08 0.45 -0.44 0.93 -1.64 0.00 0.00 178.16 177.37 3kr4 h GLU 245 N 0.06 0.00 -0.24 1.82 4.39 -0.86 -3.07 114.58 116.68 3kr4 h GLU 245 Ca 0.05 0.00 -0.18 0.00 0.34 0.00 0.00 59.36 59.57 3kr4 h GLU 245 Cb 0.31 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 28.96 3kr4 h GLU 245 CO 0.00 0.44 -0.57 -0.92 -1.16 0.00 0.00 179.01 176.81 3kr4 h TYR 246 N 0.00 1.03 -3.34 4.33 3.20 -0.93 -3.45 116.97 117.82 3kr4 h TYR 246 Ca -0.00 -0.39 -0.53 0.00 3.14 0.00 0.00 58.73 60.95 3kr4 h TYR 246 Cb 0.81 -0.19 0.06 0.00 1.54 0.00 0.00 36.73 38.96 3kr4 h TYR 246 CO 0.00 1.21 0.79 1.41 -1.64 0.00 0.00 178.16 179.93 3kr4 s MET 247 N -4.02 4.24 -0.08 1.82 1.75 -0.70 -5.00 119.30 117.31 3kr4 s MET 247 Ca -0.11 2.36 0.05 0.00 -1.25 0.00 0.00 55.69 56.73 3kr4 s MET 247 Cb 0.09 -3.10 -0.01 0.00 2.84 0.00 0.00 34.83 34.66 3kr4 s MET 247 CO 0.88 -0.47 -0.24 -0.08 -0.65 0.00 0.00 175.02 174.46 3kr4 s THR 248 N 0.06 2.11 -0.56 10.11 -1.32 -1.26 -4.97 115.64 119.80 3kr4 s THR 248 Ca 0.61 -1.03 -0.25 0.00 -1.21 0.00 0.00 61.69 59.81 3kr4 s THR 248 Cb -0.43 -1.78 0.04 0.00 -1.51 0.00 0.00 72.50 68.81 3kr4 s THR 248 CO 0.43 0.56 1.02 -0.62 -2.21 0.00 0.00 174.62 173.81 3kr4 s ASP 249 N 0.09 6.37 -0.12 8.08 -1.08 -1.26 -4.88 116.67 123.87 3kr4 s ASP 249 Ca -0.11 -0.23 0.14 0.00 -0.52 0.00 0.00 52.55 51.83 3kr4 s ASP 249 Cb -0.16 -2.47 0.40 0.00 -1.46 0.00 0.00 42.92 39.23 3kr4 s ASP 249 CO 0.06 -1.31 1.31 -0.62 0.52 0.00 0.00 175.17 175.13 3kr4 n GLU 250 N 7.78 2.66 -0.26 4.34 1.02 -1.26 -4.72 120.64 130.19 3kr4 n GLU 250 Ca 0.04 -2.51 0.18 0.00 -0.02 0.00 0.00 57.16 54.84 3kr4 n GLU 250 Cb 0.48 -1.59 0.47 0.00 -0.02 0.00 0.00 31.44 30.78 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 1.43 0.47 -0.44 3.49 3.08 -1.98 -2.26 114.38 118.18 3kr4 h ARG 251 Ca 0.00 -0.03 0.00 0.00 0.07 0.00 0.00 59.98 60.02 3kr4 h ARG 251 Cb 1.13 -0.11 0.00 0.00 0.08 0.00 0.00 29.97 31.08 3kr4 h ARG 251 CO 0.12 0.31 0.00 1.19 -1.07 0.00 0.00 179.97 180.52 3kr4 n PHE 252 N -4.55 0.57 -2.93 3.04 3.01 -1.26 -4.91 117.46 110.42 3kr4 n PHE 252 Ca 0.20 -0.32 -0.37 0.00 1.01 0.00 0.00 57.45 57.97 3kr4 n PHE 252 Cb 0.66 -0.00 -0.06 0.00 -0.01 0.00 0.00 39.48 40.07 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 -1.28 4.48 -0.39 -1.08 -0.14 -0.85 -5.27 119.74 115.21 3kr4 s LYS 253 Ca 0.37 1.14 0.09 0.00 -1.36 0.00 0.00 55.97 56.22 3kr4 s LYS 253 Cb 0.21 -2.95 0.29 0.00 -1.68 0.00 0.00 37.83 33.70 3kr4 s LYS 253 CO 0.29 0.40 0.61 -1.13 -0.76 0.00 0.00 175.35 174.76 3kr4 n SER 254 N 0.89 0.61 -3.94 2.83 3.41 -1.26 -5.07 113.62 111.09 3kr4 n SER 254 Ca -0.01 -2.85 -0.31 0.00 -0.26 0.00 0.00 58.87 55.44 3kr4 n SER 254 Cb 0.50 -0.63 -0.15 0.00 -0.26 0.00 0.00 64.21 63.67 3kr4 n SER 254 CO 0.00 0.00 0.00 -1.61 -0.16 0.00 0.00 175.04 173.27 3kr4 s GLU 262 N -1.73 1.32 0.63 4.33 8.01 -1.26 -5.25 118.70 124.75 3kr4 s GLU 262 Ca 0.37 -1.54 -0.12 0.00 0.01 0.00 0.00 54.97 53.69 3kr4 s GLU 262 Cb 0.24 -2.80 -0.03 0.00 -4.31 0.00 0.00 34.13 27.23 3kr4 s GLU 262 CO -0.10 -0.90 1.04 0.71 0.01 0.00 0.00 175.26 176.02 3kr4 s TYR 263 N 1.16 3.41 0.77 1.61 2.02 -1.26 -4.66 117.35 120.40 3kr4 s TYR 263 Ca 0.08 1.36 -0.15 0.00 -0.37 0.00 0.00 57.07 57.99 3kr4 s TYR 263 Cb -0.19 -2.79 0.04 0.00 -0.40 0.00 0.00 41.96 38.62 3kr4 s TYR 263 CO -0.12 -0.85 1.06 0.44 -1.57 0.00 0.00 175.55 174.51 3kr4 n ILE 264 N -2.71 2.42 0.19 2.71 -5.35 -1.25 -4.86 119.36 110.51 3kr4 n ILE 264 Ca 0.07 -0.29 0.04 0.00 -0.27 0.00 0.00 62.75 62.30 3kr4 n ILE 264 Cb 0.54 -1.14 -0.06 0.00 -1.74 0.00 0.00 39.64 37.24 3kr4 n ILE 264 CO 0.00 0.00 0.00 0.29 -1.76 0.00 0.00 176.55 175.08 3kr4 n LYS 265 N -2.51 2.31 -4.21 6.28 5.02 -0.12 -4.62 118.16 120.31 3kr4 n LYS 265 Ca 0.13 -0.04 -0.18 0.00 -2.02 0.00 0.00 58.31 56.20 3kr4 n LYS 265 Cb 0.50 -1.04 -0.15 0.00 -0.02 0.00 0.00 35.03 34.32 3kr4 n LYS 265 CO 0.00 0.00 0.00 -1.01 -0.52 0.00 0.00 177.40 175.87 3kr4 s HIS 266 N -2.17 0.63 -0.16 2.13 3.76 -0.88 -0.64 115.29 117.96 3kr4 s HIS 266 Ca 0.00 -0.14 0.01 0.00 -0.15 0.00 0.00 55.06 54.78 3kr4 s HIS 266 Cb 0.06 -0.47 0.02 0.00 1.11 0.00 0.00 32.58 33.30 3kr4 s HIS 266 CO 0.34 -0.07 -0.17 -1.17 -0.85 0.00 0.00 174.74 172.82 3kr4 s LEU 267 N 0.22 1.91 0.02 0.89 2.96 0.33 -1.56 118.68 123.45 3kr4 s LEU 267 Ca -0.02 -0.57 0.02 0.00 -0.22 0.00 0.00 54.13 53.34 3kr4 s LEU 267 Cb -0.07 -1.33 -0.04 0.00 0.50 0.00 0.00 46.19 45.26 3kr4 s LEU 267 CO -0.00 -0.02 -0.00 -0.83 -1.32 0.00 0.00 176.35 174.18 3kr4 s GLY 268 N 1.34 1.88 -0.06 7.98 0.00 0.21 -1.12 107.32 117.56 3kr4 s GLY 268 Ca 0.04 -0.98 0.01 0.00 0.00 0.00 0.00 44.72 43.79 3kr4 s GLY 268 CO -0.11 -0.87 -0.07 0.14 0.00 0.00 0.00 173.10 172.19 3kr4 s VAL 269 N -1.13 0.75 -0.16 1.40 1.01 -0.19 -0.73 120.40 121.35 3kr4 s VAL 269 Ca 0.21 -0.23 -0.04 0.00 0.00 0.00 0.00 61.98 61.92 3kr4 s VAL 269 Cb -0.12 -0.75 -0.03 0.00 0.00 0.00 0.00 36.38 35.49 3kr4 s VAL 269 CO 0.12 0.28 -0.02 -0.31 0.00 0.00 0.00 175.10 175.17 3kr4 s TYR 270 N 0.99 3.07 -0.24 5.22 1.51 -0.05 0.25 117.35 128.10 3kr4 s TYR 270 Ca -0.09 -0.24 -0.21 0.00 -1.01 0.00 0.00 57.07 55.52 3kr4 s TYR 270 Cb -0.14 -1.99 0.06 0.00 -0.11 0.00 0.00 41.96 39.78 3kr4 s TYR 270 CO 0.00 -0.02 0.63 -1.50 -1.11 0.00 0.00 175.55 173.56 3kr4 s ILE 271 N 0.41 -0.00 0.29 2.71 2.07 -0.60 -0.83 121.20 125.25 3kr4 s ILE 271 Ca -0.02 0.00 -0.30 0.00 -1.41 0.00 0.00 60.65 58.92 3kr4 s ILE 271 Cb -0.14 -0.89 -0.11 0.00 0.13 0.00 0.00 42.46 41.45 3kr4 s ILE 271 CO 0.02 0.00 1.59 0.21 -1.91 0.00 0.00 174.94 174.85 3kr4 s ASN 272 N 0.54 6.39 -0.75 4.50 3.84 -1.26 -2.79 114.94 125.41 3kr4 s ASN 272 Ca -0.02 2.93 -0.03 0.00 0.21 0.00 0.00 52.86 55.96 3kr4 s ASN 272 Cb -0.05 -2.63 0.00 0.00 -0.55 0.00 0.00 41.25 38.02 3kr4 s ASN 272 CO -0.02 -0.90 0.34 -3.20 -2.79 0.00 0.00 177.10 170.52 3kr4 n ASN 273 N 2.20 -3.83 -0.31 -4.21 5.15 -1.26 -4.92 115.26 108.07 3kr4 n ASN 273 Ca 0.08 -0.16 0.11 0.00 -0.60 0.00 0.00 54.58 54.02 3kr4 n ASN 273 Cb 0.38 -2.69 0.28 0.00 -0.53 0.00 0.00 39.78 37.22 3kr4 n ASN 273 CO 0.00 0.00 0.00 0.00 1.40 0.00 0.00 177.26 178.66 3kr4 h ALA 274 N 0.49 1.42 -0.97 5.20 0.00 -1.81 -1.90 119.26 121.69 3kr4 h ALA 274 Ca -0.26 0.12 0.18 0.00 0.00 0.00 0.00 54.91 54.95 3kr4 h ALA 274 Cb 1.18 0.06 -0.09 0.00 0.00 0.00 0.00 17.79 18.94 3kr4 h ALA 274 CO 0.28 -0.22 0.61 -0.44 0.00 0.00 0.00 179.25 179.48 3kr4 h ASP 275 N 0.53 0.71 0.59 0.00 3.32 -1.91 0.65 116.42 120.31 3kr4 h ASP 275 Ca 0.53 0.07 0.00 0.00 0.02 0.00 0.00 57.03 57.65 3kr4 h ASP 275 Cb 0.90 -0.06 0.00 0.00 0.22 0.00 0.00 39.33 40.39 3kr4 h ASP 275 CO -0.45 0.29 0.00 0.71 -1.72 0.00 0.00 179.24 178.07 3kr4 h THR 276 N 0.71 0.00 0.00 0.35 1.35 -1.72 -3.07 112.91 110.53 3kr4 h THR 276 Ca 0.53 -0.28 0.00 0.00 -0.55 0.00 0.00 66.41 66.11 3kr4 h THR 276 Cb 0.88 1.19 0.00 0.00 -1.73 0.00 0.00 68.15 68.49 3kr4 h THR 276 CO -0.29 0.00 -1.36 -1.22 -0.25 0.00 0.00 175.52 172.39 3kr4 n TYR 277 N -2.89 0.37 -0.11 4.73 4.01 0.21 -4.50 117.16 118.98 3kr4 n TYR 277 Ca -0.00 0.11 0.01 0.00 -0.16 0.00 0.00 57.90 57.85 3kr4 n TYR 277 Cb 0.20 -0.59 0.29 0.00 -0.31 0.00 0.00 39.34 38.93 3kr4 n TYR 277 CO 0.00 0.00 0.00 0.87 -0.46 0.00 0.00 176.86 177.27 3kr4 h LYS 278 N 0.00 0.78 0.00 -0.72 1.57 -1.42 -0.61 116.57 116.17 3kr4 h LYS 278 Ca 0.00 -0.08 0.00 0.00 -1.87 0.00 0.00 60.65 58.70 3kr4 h LYS 278 Cb 0.90 -0.16 0.00 0.00 0.08 0.00 0.00 32.23 33.05 3kr4 h LYS 278 CO 0.00 0.58 0.00 -0.85 -0.57 0.00 0.00 179.45 178.61 3kr4 n GLU 279 N -4.39 0.09 0.23 3.15 0.28 -1.26 -2.31 120.64 116.43 3kr4 n GLU 279 Ca 0.05 0.34 0.14 0.00 -0.16 0.00 0.00 57.16 57.53 3kr4 n GLU 279 Cb 0.10 -1.67 0.35 0.00 1.43 0.00 0.00 31.44 31.65 3kr4 n GLU 279 CO 0.00 0.00 0.00 0.93 -0.16 0.00 0.00 177.13 177.90 3kr4 h GLU 280 N 0.00 0.00 0.14 3.44 4.39 -1.40 -3.35 114.58 117.80 3kr4 h GLU 280 Ca 0.00 0.00 -0.01 0.00 0.34 0.00 0.00 59.36 59.69 3kr4 h GLU 280 Cb 0.28 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 28.93 3kr4 h GLU 280 CO 0.00 0.00 -0.07 0.28 -1.16 0.00 0.00 179.01 178.06 3kr4 h VAL 281 N 0.00 0.97 0.00 3.13 2.07 -1.58 0.20 116.25 121.04 3kr4 h VAL 281 Ca 0.00 -0.50 -0.05 0.00 0.82 0.00 0.00 66.70 66.97 3kr4 h VAL 281 Cb 0.82 1.29 -0.01 0.00 -1.52 0.00 0.00 31.29 31.87 3kr4 h VAL 281 CO 0.00 0.12 -0.23 -0.33 0.02 0.00 0.00 177.57 177.15 3kr4 h GLU 282 N -0.43 0.00 -0.35 1.57 4.39 -1.78 -1.80 114.58 116.19 3kr4 h GLU 282 Ca -0.02 0.00 -0.10 0.00 0.34 0.00 0.00 59.36 59.58 3kr4 h GLU 282 Cb 0.34 0.00 -0.01 0.00 -0.10 0.00 0.00 28.75 28.98 3kr4 h GLU 282 CO 0.03 0.23 -0.17 -0.22 -1.16 0.00 0.00 179.01 177.72 3kr4 h LYS 283 N 0.00 0.73 -0.97 2.33 3.64 -1.67 -2.45 116.57 118.18 3kr4 h LYS 283 Ca -0.00 -0.32 0.04 0.00 -1.27 0.00 0.00 60.65 59.10 3kr4 h LYS 283 Cb 1.16 -0.02 -0.06 0.00 -0.41 0.00 0.00 32.23 32.90 3kr4 h LYS 283 CO 0.03 0.92 0.63 0.00 -2.27 0.00 0.00 179.45 178.77 3kr4 h ALA 284 N 0.78 1.28 -0.59 5.00 0.00 -0.19 -0.30 119.26 125.25 3kr4 h ALA 284 Ca 0.08 -0.05 -0.09 0.00 0.00 0.00 0.00 54.91 54.85 3kr4 h ALA 284 Cb 0.71 -0.35 -0.02 0.00 0.00 0.00 0.00 17.79 18.13 3kr4 h ALA 284 CO 0.05 0.52 -0.00 -0.09 0.00 0.00 0.00 179.25 179.73 3kr4 h ARG 285 N 1.23 1.02 -0.20 0.00 2.43 -1.19 0.21 114.38 117.88 3kr4 h ARG 285 Ca 0.39 -0.31 -0.02 0.00 -0.81 0.00 0.00 59.98 59.22 3kr4 h ARG 285 Cb -0.00 -0.10 -0.01 0.00 -0.42 0.00 0.00 29.97 29.44 3kr4 h ARG 285 CO -0.12 1.00 0.05 0.28 -1.51 0.00 0.00 179.97 179.67 3kr4 h VAL 286 N 0.93 1.20 -0.89 0.20 2.07 -1.02 -2.35 116.25 116.40 3kr4 h VAL 286 Ca 0.17 -0.65 0.01 0.00 0.82 0.00 0.00 66.70 67.05 3kr4 h VAL 286 Cb 0.54 1.25 -0.04 0.00 -1.52 0.00 0.00 31.29 31.52 3kr4 h VAL 286 CO 0.03 0.20 0.59 1.88 0.02 0.00 0.00 177.57 180.29 3kr4 h TYR 287 N 0.14 1.11 -0.19 1.57 -1.99 -0.82 -1.51 116.97 115.27 3kr4 h TYR 287 Ca 0.06 0.03 0.02 0.00 2.00 0.00 0.00 58.73 60.84 3kr4 h TYR 287 Cb 0.26 -0.38 -0.02 0.00 2.00 0.00 0.00 36.73 38.59 3kr4 h TYR 287 CO 0.01 0.69 0.04 -0.92 -0.00 0.00 0.00 178.16 177.99 3kr4 h TYR 288 N 1.19 0.08 -0.39 4.88 3.20 -0.53 -2.36 116.97 123.05 3kr4 h TYR 288 Ca 0.33 0.01 -0.15 0.00 3.14 0.00 0.00 58.73 62.06 3kr4 h TYR 288 Cb -0.12 -0.01 -0.01 0.00 1.54 0.00 0.00 36.73 38.14 3kr4 h TYR 288 CO -0.00 0.03 -0.36 0.35 -1.64 0.00 0.00 178.16 176.54 3kr4 h PHE 289 N 0.12 1.10 -0.91 -3.82 3.57 -1.03 0.95 116.94 116.92 3kr4 h PHE 289 Ca 0.09 -0.32 0.11 0.00 3.53 0.00 0.00 57.97 61.37 3kr4 h PHE 289 Cb 0.07 -0.23 -0.08 0.00 2.79 0.00 0.00 35.95 38.50 3kr4 h PHE 289 CO -0.13 1.15 0.54 0.78 -2.23 0.00 0.00 178.31 178.42 3kr4 h GLY 290 N 0.74 1.46 0.78 2.40 0.00 -1.26 0.44 103.07 107.63 3kr4 h GLY 290 Ca 0.06 -0.36 -0.08 0.00 0.00 0.00 0.00 47.33 46.95 3kr4 h GLY 290 CO 0.09 0.13 -0.22 -0.84 0.00 0.00 0.00 176.54 175.70 3kr4 h THR 291 N 0.88 1.35 -0.65 4.70 2.02 -1.16 -1.98 112.91 118.08 3kr4 h THR 291 Ca 0.45 -1.44 -0.04 0.00 0.77 0.00 0.00 66.41 66.15 3kr4 h THR 291 Cb 0.44 1.92 -0.03 0.00 -1.74 0.00 0.00 68.15 68.74 3kr4 h THR 291 CO -0.26 0.43 0.25 0.22 0.37 0.00 0.00 175.52 176.53 3kr4 h TYR 292 N 0.05 1.00 -0.17 3.16 3.20 -0.54 0.76 116.97 124.43 3kr4 h TYR 292 Ca 0.02 -0.08 0.02 0.00 3.14 0.00 0.00 58.73 61.83 3kr4 h TYR 292 Cb 0.79 -0.30 -0.02 0.00 1.54 0.00 0.00 36.73 38.74 3kr4 h TYR 292 CO 0.09 0.79 0.03 -0.92 -1.64 0.00 0.00 178.16 176.52 3kr4 h TYR 293 N 0.92 0.05 -0.47 -3.82 3.20 -0.05 0.13 116.97 116.94 3kr4 h TYR 293 Ca 0.22 0.01 0.04 0.00 3.14 0.00 0.00 58.73 62.14 3kr4 h TYR 293 Cb 0.22 0.00 -0.04 0.00 1.54 0.00 0.00 36.73 38.45 3kr4 h TYR 293 CO 0.01 0.02 0.23 0.00 -1.64 0.00 0.00 178.16 176.78 3kr4 h ALA 294 N 1.12 0.60 -0.70 1.82 0.00 -1.20 -1.95 119.26 118.95 3kr4 h ALA 294 Ca 0.07 0.02 0.09 0.00 0.00 0.00 0.00 54.91 55.10 3kr4 h ALA 294 Cb 0.07 -0.05 -0.07 0.00 0.00 0.00 0.00 17.79 17.73 3kr4 h ALA 294 CO -0.10 -0.13 0.34 1.03 0.00 0.00 0.00 179.25 180.39 3kr4 h SER 295 N 0.45 0.43 -0.80 0.00 0.87 -0.09 -0.25 113.55 114.17 3kr4 h SER 295 Ca 0.21 0.06 -0.03 0.00 -1.23 0.00 0.00 61.79 60.80 3kr4 h SER 295 Cb 0.13 -0.01 -0.04 0.00 -0.44 0.00 0.00 62.40 62.04 3kr4 h SER 295 CO -0.15 0.25 0.38 1.56 -0.53 0.00 0.00 176.83 178.34 3kr4 h GLN 296 N 0.58 1.15 -0.46 2.24 4.20 -0.18 0.12 115.11 122.75 3kr4 h GLN 296 Ca 0.35 -0.17 -0.06 0.00 0.06 0.00 0.00 58.65 58.83 3kr4 h GLN 296 Cb 0.37 -0.21 -0.02 0.00 0.30 0.00 0.00 27.48 27.93 3kr4 h GLN 296 CO -0.27 0.89 0.06 -0.07 -0.67 0.00 0.00 178.83 178.76 3kr4 h LEU 297 N 1.13 0.75 -0.13 1.46 3.38 -0.62 -1.74 115.31 119.54 3kr4 h LEU 297 Ca 0.27 -0.27 -0.02 0.00 0.09 0.00 0.00 57.88 57.95 3kr4 h LEU 297 Cb 0.12 -0.20 -0.00 0.00 0.09 0.00 0.00 40.66 40.66 3kr4 h LEU 297 CO -0.03 0.84 -0.01 0.40 0.09 0.00 0.00 178.44 179.73 3kr4 h ILE 298 N 0.64 1.26 0.00 1.22 2.04 -0.72 -3.14 117.51 118.81 3kr4 h ILE 298 Ca 0.14 -0.85 -0.05 0.00 1.00 0.00 0.00 64.86 65.10 3kr4 h ILE 298 Cb 0.42 1.57 -0.01 0.00 -0.74 0.00 0.00 36.82 38.06 3kr4 h ILE 298 CO 0.01 0.25 -0.23 0.00 0.00 0.00 0.00 178.15 178.18 3kr4 h ALA 299 N 0.74 1.45 -2.35 1.87 0.00 -0.79 -3.41 119.26 116.78 3kr4 h ALA 299 Ca 0.04 -0.21 -0.55 0.00 0.00 0.00 0.00 54.91 54.18 3kr4 h ALA 299 Cb 0.38 -0.04 0.03 0.00 0.00 0.00 0.00 17.79 18.17 3kr4 h ALA 299 CO 0.01 0.29 1.09 0.00 0.00 0.00 0.00 179.25 180.64 3kr4 n ALA 300 N -2.42 1.73 -1.12 0.00 0.00 -0.66 -4.94 120.51 113.10 3kr4 n ALA 300 Ca -0.02 0.31 -0.29 0.00 0.00 0.00 0.00 53.44 53.43 3kr4 n ALA 300 Cb 0.30 -2.56 0.16 0.00 0.00 0.00 0.00 19.45 17.35 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 3.09 0.80 0.54 0.00 0.02 -1.26 -4.54 135.00 133.65 3kr4 s PRO 301 Ca 0.85 0.75 0.33 0.00 0.02 0.00 0.00 61.00 62.95 3kr4 s PRO 301 Cb -0.54 -1.76 1.41 0.00 0.02 0.00 0.00 34.50 33.63 3kr4 s PRO 301 CO 0.41 -2.54 2.01 0.77 -0.33 0.00 0.00 177.00 177.32 3kr4 h SER 302 N -1.76 0.00 0.55 2.53 0.02 -1.81 0.14 113.55 113.22 3kr4 h SER 302 Ca -0.52 0.00 -0.07 0.00 -0.84 0.00 0.00 61.79 60.36 3kr4 h SER 302 Cb 1.30 0.00 -0.01 0.00 0.14 0.00 0.00 62.40 63.83 3kr4 h SER 302 CO 0.55 0.05 -0.33 -0.55 -1.14 0.00 0.00 176.83 175.40 3kr4 h ASN 303 N 0.00 0.00 0.06 3.07 -1.07 -1.94 -3.33 115.58 112.38 3kr4 h ASN 303 Ca -0.00 0.00 -0.36 0.00 0.07 0.00 0.00 56.30 56.01 3kr4 h ASN 303 Cb 0.48 0.00 -0.04 0.00 -2.07 0.00 0.00 38.32 36.70 3kr4 h ASN 303 CO 0.01 0.33 -2.06 -1.22 0.07 0.00 0.00 177.43 174.56 3kr4 n TYR 304 N -3.79 0.80 -3.49 4.14 4.01 -0.19 -4.50 117.16 114.14 3kr4 n TYR 304 Ca -0.01 0.20 -0.42 0.00 -0.16 0.00 0.00 57.90 57.51 3kr4 n TYR 304 Cb 0.42 -1.10 -0.07 0.00 -0.31 0.00 0.00 39.34 38.28 3kr4 n TYR 304 CO 0.00 0.00 0.00 0.00 -0.46 0.00 0.00 176.86 176.40 3kr4 s ASN 306 N 2.77 3.24 0.38 0.00 2.20 -1.26 -4.33 114.94 117.95 3kr4 s ASN 306 Ca 0.06 -1.48 0.09 0.00 -0.94 0.00 0.00 52.86 50.59 3kr4 s ASN 306 Cb -0.26 0.05 0.84 0.00 -2.00 0.00 0.00 41.25 39.88 3kr4 s ASN 306 CO -0.01 -0.67 1.95 -0.65 -2.94 0.00 0.00 177.10 174.79 3kr4 h PRO 307 N 1.80 0.62 -0.02 3.55 0.11 -1.86 0.37 132.00 136.58 3kr4 h PRO 307 Ca -0.41 -0.04 -0.02 0.00 0.11 0.00 0.00 66.00 65.64 3kr4 h PRO 307 Cb 1.26 -0.14 0.00 0.00 0.11 0.00 0.00 31.00 32.23 3kr4 h PRO 307 CO 0.72 0.41 -0.06 0.28 -0.21 0.00 0.00 178.00 179.13 3kr4 h VAL 308 N 0.64 1.49 0.00 3.15 2.07 -1.94 -2.82 116.25 118.84 3kr4 h VAL 308 Ca 0.32 -1.54 -0.08 0.00 0.82 0.00 0.00 66.70 66.23 3kr4 h VAL 308 Cb 0.42 2.48 -0.01 0.00 -1.52 0.00 0.00 31.29 32.65 3kr4 h VAL 308 CO -0.11 0.41 -0.36 0.77 0.02 0.00 0.00 177.57 178.30 3kr4 h SER 309 N -0.53 0.00 -0.11 0.57 4.64 -1.79 -1.43 113.55 114.90 3kr4 h SER 309 Ca -0.00 0.00 -0.12 0.00 -0.47 0.00 0.00 61.79 61.20 3kr4 h SER 309 Cb 0.70 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.80 3kr4 h SER 309 CO 0.01 0.36 -0.38 0.25 -0.87 0.00 0.00 176.83 176.20 3kr4 h LEU 310 N 0.00 0.53 -1.02 5.97 5.85 -1.01 -1.07 115.31 124.56 3kr4 h LEU 310 Ca -0.00 -0.61 -0.03 0.00 0.84 0.00 0.00 57.88 58.08 3kr4 h LEU 310 Cb 0.86 -0.16 -0.03 0.00 0.37 0.00 0.00 40.66 41.70 3kr4 h LEU 310 CO 0.05 1.05 0.36 0.77 -0.34 0.00 0.00 178.44 180.33 3kr4 h SER 311 N 0.04 0.96 -0.72 1.25 4.64 -1.46 -0.98 113.55 117.27 3kr4 h SER 311 Ca -0.02 -0.10 0.02 0.00 -0.47 0.00 0.00 61.79 61.22 3kr4 h SER 311 Cb 1.01 -0.25 -0.04 0.00 -0.31 0.00 0.00 62.40 62.82 3kr4 h SER 311 CO 0.08 0.81 0.47 0.78 -0.87 0.00 0.00 176.83 178.09 3kr4 h ASN 312 N 1.06 0.79 -0.44 4.97 2.35 -1.18 -0.71 115.58 122.42 3kr4 h ASN 312 Ca 0.26 -0.01 -0.03 0.00 -0.55 0.00 0.00 56.30 55.97 3kr4 h ASN 312 Cb 0.10 -0.18 -0.02 0.00 0.05 0.00 0.00 38.32 38.26 3kr4 h ASN 312 CO -0.03 0.56 0.18 0.00 -1.65 0.00 0.00 177.43 176.48 3kr4 h ALA 313 N 1.29 1.41 -0.48 -0.83 0.00 -0.67 -1.76 119.26 118.22 3kr4 h ALA 313 Ca 0.28 -0.14 -0.12 0.00 0.00 0.00 0.00 54.91 54.93 3kr4 h ALA 313 Cb -0.04 -0.20 -0.01 0.00 0.00 0.00 0.00 17.79 17.53 3kr4 h ALA 313 CO -0.09 0.45 -0.15 0.00 0.00 0.00 0.00 179.25 179.46 3kr4 h ALA 314 N 1.51 0.66 -0.72 0.00 0.00 -0.44 -0.27 119.26 120.00 3kr4 h ALA 314 Ca 0.17 -0.36 0.01 0.00 0.00 0.00 0.00 54.91 54.72 3kr4 h ALA 314 Cb 0.16 -0.17 -0.04 0.00 0.00 0.00 0.00 17.79 17.75 3kr4 h ALA 314 CO -0.01 0.60 0.48 0.28 0.00 0.00 0.00 179.25 180.59 3kr4 h VAL 315 N 0.79 1.18 -0.74 0.00 2.07 -0.96 -1.05 116.25 117.55 3kr4 h VAL 315 Ca 0.12 -0.33 -0.06 0.00 0.82 0.00 0.00 66.70 67.24 3kr4 h VAL 315 Cb 0.72 0.13 -0.03 0.00 -1.52 0.00 0.00 31.29 30.58 3kr4 h VAL 315 CO 0.05 0.18 0.21 -0.08 0.02 0.00 0.00 177.57 177.95 3kr4 h GLU 316 N 0.97 1.16 -0.27 1.57 4.81 -0.92 -0.83 114.58 121.07 3kr4 h GLU 316 Ca 0.26 -0.26 -0.02 0.00 -0.13 0.00 0.00 59.36 59.21 3kr4 h GLU 316 Cb -0.11 -0.16 -0.01 0.00 0.63 0.00 0.00 28.75 29.10 3kr4 h GLU 316 CO -0.06 1.00 0.10 1.25 -0.73 0.00 0.00 179.01 180.57 3kr4 h LEU 317 N 1.11 0.38 -1.10 1.64 5.85 -0.72 -1.98 115.31 120.48 3kr4 h LEU 317 Ca 0.23 -0.17 0.01 0.00 0.84 0.00 0.00 57.88 58.79 3kr4 h LEU 317 Cb 0.34 -0.10 -0.04 0.00 0.37 0.00 0.00 40.66 41.23 3kr4 h LEU 317 CO -0.00 0.45 0.60 0.00 -0.34 0.00 0.00 178.44 179.14 3kr4 h ALA 318 N 0.94 1.34 -0.76 1.25 0.00 -0.93 -1.56 119.26 119.54 3kr4 h ALA 318 Ca 0.09 -0.07 -0.04 0.00 0.00 0.00 0.00 54.91 54.89 3kr4 h ALA 318 Cb 0.19 -0.37 -0.03 0.00 0.00 0.00 0.00 17.79 17.58 3kr4 h ALA 318 CO -0.01 0.61 0.33 1.96 0.00 0.00 0.00 179.25 182.14 3kr4 h GLN 319 N 1.23 1.12 -0.09 0.00 4.20 -0.89 0.51 115.11 121.20 3kr4 h GLN 319 Ca 0.33 -0.19 -0.11 0.00 0.06 0.00 0.00 58.65 58.74 3kr4 h GLN 319 Cb -0.13 -0.19 -0.01 0.00 0.30 0.00 0.00 27.48 27.44 3kr4 h GLN 319 CO -0.07 0.90 -0.46 0.87 -0.67 0.00 0.00 178.83 179.40 3kr4 h LYS 320 N 1.09 0.21 -0.23 1.46 1.57 -0.66 -3.03 116.57 116.97 3kr4 h LYS 320 Ca 0.26 -0.11 0.00 0.00 -1.87 0.00 0.00 60.65 58.93 3kr4 h LYS 320 Cb 0.18 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.49 3kr4 h LYS 320 CO -0.03 0.63 0.00 1.28 -0.57 0.00 0.00 179.45 180.77 3kr4 n LEU 321 N -3.99 3.28 -3.52 2.94 4.77 -0.65 -4.97 117.00 114.86 3kr4 n LEU 321 Ca -0.02 -1.28 -0.25 0.00 -0.03 0.00 0.00 56.01 54.43 3kr4 n LEU 321 Cb 0.51 -0.14 0.05 0.00 -2.33 0.00 0.00 43.42 41.51 3kr4 n LEU 321 CO 0.42 0.64 0.14 0.59 -1.33 0.00 0.00 177.39 177.85 3kr4 n ASN 322 N 1.44 -5.81 -4.87 -1.43 3.02 -0.02 -4.94 115.26 102.66 3kr4 n ASN 322 Ca 0.17 -0.52 -0.31 0.00 -0.03 0.00 0.00 54.58 53.88 3kr4 n ASN 322 Cb 0.61 -4.62 -0.04 0.00 -0.61 0.00 0.00 39.78 35.11 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 -7.11 3.95 0.53 3.41 1.43 -0.11 -5.01 118.68 115.78 3kr4 s LEU 323 Ca 0.53 1.16 -0.19 0.00 -1.03 0.00 0.00 54.13 54.59 3kr4 s LEU 323 Cb -0.24 -4.00 -0.06 0.00 0.03 0.00 0.00 46.19 41.91 3kr4 s LEU 323 CO 0.65 -0.29 1.11 -1.61 0.23 0.00 0.00 176.35 176.44 3kr4 s GLU 324 N -3.43 3.44 0.00 1.70 2.02 -0.80 -4.57 118.70 117.06 3kr4 s GLU 324 Ca 0.52 1.55 -0.12 0.00 0.02 0.00 0.00 54.97 56.94 3kr4 s GLU 324 Cb -0.10 -2.02 0.01 0.00 0.10 0.00 0.00 34.13 32.12 3kr4 s GLU 324 CO 0.25 -0.76 0.24 1.52 0.02 0.00 0.00 175.26 176.53 3kr4 s TYR 325 N -1.83 -0.08 -0.14 1.61 -0.85 -1.26 -1.38 117.35 113.42 3kr4 s TYR 325 Ca 0.71 0.04 -0.08 0.00 -0.52 0.00 0.00 57.07 57.22 3kr4 s TYR 325 Cb -0.22 0.04 0.05 0.00 0.38 0.00 0.00 41.96 42.21 3kr4 s TYR 325 CO 0.26 -0.38 0.34 0.21 -1.52 0.00 0.00 175.55 174.46 3kr4 s LYS 326 N -1.64 0.33 -0.22 -3.49 2.20 -0.38 -5.00 119.74 111.54 3kr4 s LYS 326 Ca -0.12 0.63 -0.03 0.00 -0.36 0.00 0.00 55.97 56.09 3kr4 s LYS 326 Cb -0.05 -0.01 -0.00 0.00 -1.51 0.00 0.00 37.83 36.26 3kr4 s LYS 326 CO 0.02 -0.13 -0.06 0.42 -0.36 0.00 0.00 175.35 175.23 3kr4 s ILE 327 N 1.08 3.23 -0.16 5.43 -1.09 -1.26 -1.31 121.20 127.13 3kr4 s ILE 327 Ca -0.07 -0.54 -0.19 0.00 -2.23 0.00 0.00 60.65 57.61 3kr4 s ILE 327 Cb -0.08 -2.46 -0.03 0.00 -1.58 0.00 0.00 42.46 38.30 3kr4 s ILE 327 CO -0.08 0.43 0.55 -0.76 -1.23 0.00 0.00 174.94 173.84 3kr4 s LEU 328 N 1.46 4.21 0.00 2.97 1.02 -0.31 -4.89 118.68 123.14 3kr4 s LEU 328 Ca 0.06 0.81 0.07 0.00 0.02 0.00 0.00 54.13 55.08 3kr4 s LEU 328 Cb -0.14 -2.78 0.08 0.00 0.02 0.00 0.00 46.19 43.37 3kr4 s LEU 328 CO -0.04 -0.13 0.65 0.61 0.02 0.00 0.00 176.35 177.46 3kr4 n GLY 329 N 3.56 1.79 0.29 -3.19 0.00 -1.26 -1.03 105.19 105.35 3kr4 n GLY 329 Ca -0.05 -2.18 -0.01 0.00 0.00 0.00 0.00 46.02 43.78 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 -0.01 1.04 -0.71 1.61 2.07 -1.97 -1.53 116.25 116.76 3kr4 h VAL 330 Ca -0.22 -0.29 -0.05 0.00 0.82 0.00 0.00 66.70 66.96 3kr4 h VAL 330 Cb 0.97 0.11 -0.03 0.00 -1.52 0.00 0.00 31.29 30.82 3kr4 h VAL 330 CO 0.30 0.16 0.24 0.11 0.02 0.00 0.00 177.57 178.40 3kr4 h LYS 331 N 0.86 1.07 -0.37 1.57 6.56 -1.96 0.16 116.57 124.46 3kr4 h LYS 331 Ca 0.32 -0.21 -0.15 0.00 -1.06 0.00 0.00 60.65 59.56 3kr4 h LYS 331 Cb 0.12 -0.17 -0.01 0.00 -0.57 0.00 0.00 32.23 31.60 3kr4 h LYS 331 CO -0.15 0.90 -0.34 0.93 -2.06 0.00 0.00 179.45 178.72 3kr4 h GLU 332 N 1.04 0.89 -0.96 3.15 5.08 -1.77 -2.17 114.58 119.84 3kr4 h GLU 332 Ca 0.23 -0.46 0.01 0.00 -1.00 0.00 0.00 59.36 58.15 3kr4 h GLU 332 Cb 0.26 0.01 -0.05 0.00 0.50 0.00 0.00 28.75 29.47 3kr4 h GLU 332 CO -0.01 1.11 0.63 -0.07 -1.00 0.00 0.00 179.01 179.67 3kr4 h LEU 333 N 0.69 1.09 -0.50 1.33 3.38 -0.92 0.19 115.31 120.57 3kr4 h LEU 333 Ca 0.06 -0.02 -0.03 0.00 0.09 0.00 0.00 57.88 57.98 3kr4 h LEU 333 Cb 0.93 -0.27 -0.02 0.00 0.09 0.00 0.00 40.66 41.39 3kr4 h LEU 333 CO 0.09 0.78 0.19 -0.33 0.09 0.00 0.00 178.44 179.26 3kr4 h GLU 334 N 1.28 0.76 -0.58 1.13 5.08 -0.86 -1.32 114.58 120.07 3kr4 h GLU 334 Ca 0.36 -0.14 -0.05 0.00 -1.00 0.00 0.00 59.36 58.52 3kr4 h GLU 334 Cb -0.12 -0.12 -0.03 0.00 0.50 0.00 0.00 28.75 28.98 3kr4 h GLU 334 CO -0.08 0.68 0.14 0.93 -1.00 0.00 0.00 179.01 179.67 3kr4 h GLU 335 N 0.67 0.89 0.00 2.33 5.08 -0.68 0.42 114.58 123.30 3kr4 h GLU 335 Ca 0.17 -0.19 0.00 0.00 -1.00 0.00 0.00 59.36 58.34 3kr4 h GLU 335 Cb 0.21 -0.13 0.00 0.00 0.50 0.00 0.00 28.75 29.33 3kr4 h GLU 335 CO -0.01 0.80 0.00 1.28 -1.00 0.00 0.00 179.01 180.07 3kr4 n LEU 336 N -4.27 0.00 -3.06 1.33 4.77 0.59 -4.90 117.00 111.46 3kr4 n LEU 336 Ca 0.04 0.02 -0.22 0.00 -0.03 0.00 0.00 56.01 55.82 3kr4 n LEU 336 Cb 0.23 -0.02 0.04 0.00 -2.33 0.00 0.00 43.42 41.34 3kr4 n LEU 336 CO 0.40 -0.00 0.04 0.29 -1.33 0.00 0.00 177.39 176.79 3kr4 n LYS 337 N -1.02 -5.37 -1.53 3.23 5.02 0.14 -4.70 118.16 113.93 3kr4 n LYS 337 Ca 0.21 0.89 -0.41 0.00 -2.02 0.00 0.00 58.31 56.98 3kr4 n LYS 337 Cb 0.11 -5.75 -0.01 0.00 -0.02 0.00 0.00 35.03 29.35 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 -4.15 2.75 0.22 1.97 2.81 -0.77 -2.77 117.12 117.18 3kr4 n MET 338 Ca -0.09 -2.37 0.09 0.00 -1.81 0.00 0.00 57.70 53.52 3kr4 n MET 338 Cb 0.61 -3.11 0.50 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 10.00 0.00 0.42 3.03 0.00 -1.76 -0.55 103.07 114.21 3kr4 h GLY 339 Ca 0.60 0.00 -0.01 0.00 0.00 0.00 0.00 47.33 47.91 3kr4 h GLY 339 CO 1.87 0.00 -0.12 0.00 0.00 0.00 0.00 176.54 178.29 3kr4 h ALA 340 N 1.75 -0.33 -0.02 3.60 0.00 -1.84 -2.44 119.26 119.98 3kr4 h ALA 340 Ca -0.00 -0.20 0.02 0.00 0.00 0.00 0.00 54.91 54.73 3kr4 h ALA 340 Cb 0.64 0.13 -0.02 0.00 0.00 0.00 0.00 17.79 18.54 3kr4 h ALA 340 CO 0.03 -0.39 -0.08 -0.92 0.00 0.00 0.00 179.25 177.89 3kr4 h TYR 341 N -0.91 -0.21 -0.28 0.00 3.20 -1.63 -2.76 116.97 114.38 3kr4 h TYR 341 Ca -0.03 0.01 -0.00 0.00 3.14 0.00 0.00 58.73 61.84 3kr4 h TYR 341 Cb 0.50 0.10 -0.01 0.00 1.54 0.00 0.00 36.73 38.85 3kr4 h TYR 341 CO 0.06 -0.13 0.17 -0.07 -1.64 0.00 0.00 178.16 176.54 3kr4 h LEU 342 N -0.13 0.33 -1.03 2.82 3.38 -1.20 -2.65 115.31 116.83 3kr4 h LEU 342 Ca 0.04 -0.01 -0.01 0.00 0.09 0.00 0.00 57.88 57.98 3kr4 h LEU 342 Cb 0.19 -0.08 -0.04 0.00 0.09 0.00 0.00 40.66 40.82 3kr4 h LEU 342 CO -0.10 0.26 0.47 0.28 0.09 0.00 0.00 178.44 179.44 3kr4 h SER 343 N 0.39 1.02 -0.49 -0.43 0.02 -1.15 -2.87 113.55 110.04 3kr4 h SER 343 Ca 0.10 -0.08 -0.00 0.00 -0.84 0.00 0.00 61.79 60.97 3kr4 h SER 343 Cb -0.01 -0.26 -0.02 0.00 0.14 0.00 0.00 62.40 62.25 3kr4 h SER 343 CO -0.02 0.80 0.29 0.58 -1.14 0.00 0.00 176.83 177.34 3kr4 h VAL 344 N 1.15 1.16 -0.01 2.27 2.07 -1.31 -2.98 116.25 118.59 3kr4 h VAL 344 Ca 0.29 -0.37 0.00 0.00 0.82 0.00 0.00 66.70 67.45 3kr4 h VAL 344 Cb 0.00 0.52 0.00 0.00 -1.52 0.00 0.00 31.29 30.29 3kr4 h VAL 344 CO -0.05 0.16 0.00 0.61 0.02 0.00 0.00 177.57 178.31 3kr4 n GLY 345 N -1.08 -0.53 0.35 2.17 0.00 -1.13 -4.23 105.19 100.73 3kr4 n GLY 345 Ca 0.02 -0.31 0.02 0.00 0.00 0.00 0.00 46.02 45.75 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 1.06 1.05 0.00 1.61 1.57 -1.34 -1.57 116.57 118.95 3kr4 h LYS 346 Ca 0.00 -0.06 0.00 0.00 -1.87 0.00 0.00 60.65 58.72 3kr4 h LYS 346 Cb 0.23 -0.24 0.00 0.00 0.08 0.00 0.00 32.23 32.30 3kr4 h LYS 346 CO 0.00 0.70 0.00 0.41 -0.57 0.00 0.00 179.45 179.99 3kr4 n GLY 347 N -1.35 -0.76 3.90 3.86 0.00 -1.23 -4.45 105.19 105.16 3kr4 n GLY 347 Ca 0.14 -0.13 -0.31 0.00 0.00 0.00 0.00 46.02 45.72 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 -2.15 6.49 0.12 1.61 0.15 -0.59 -4.58 113.70 114.74 3kr4 s SER 348 Ca 0.29 0.59 0.26 0.00 0.70 0.00 0.00 55.95 57.79 3kr4 s SER 348 Cb 0.15 -2.09 0.97 0.00 -1.71 0.00 0.00 66.02 63.33 3kr4 s SER 348 CO 0.27 0.03 1.79 1.15 1.20 0.00 0.00 173.24 177.68 3kr4 n MET 349 N -0.02 0.13 -3.55 5.44 0.00 -1.26 -4.74 117.12 113.12 3kr4 n MET 349 Ca -0.02 0.17 -0.37 0.00 0.00 0.00 0.00 57.70 57.47 3kr4 n MET 349 Cb 0.52 -1.67 -0.08 0.00 0.00 0.00 0.00 33.22 31.99 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 -3.08 3.38 0.52 3.17 1.51 -1.26 -4.90 117.35 116.68 3kr4 s TYR 350 Ca 0.11 0.44 -0.22 0.00 -1.01 0.00 0.00 57.07 56.39 3kr4 s TYR 350 Cb 0.14 -2.36 -0.06 0.00 -0.11 0.00 0.00 41.96 39.58 3kr4 s TYR 350 CO 0.51 0.10 1.32 -2.14 -1.11 0.00 0.00 175.55 174.23 3kr4 s PRO 351 N 0.94 3.34 0.54 -1.71 0.02 -1.26 -4.83 135.00 132.04 3kr4 s PRO 351 Ca 0.13 2.14 -0.21 0.00 0.02 0.00 0.00 61.00 63.08 3kr4 s PRO 351 Cb -0.13 -2.33 -0.05 0.00 0.02 0.00 0.00 34.50 32.01 3kr4 s PRO 351 CO 0.05 -1.00 1.30 -0.80 -0.33 0.00 0.00 177.00 176.22 3kr4 s ASN 352 N -1.01 5.36 -0.04 2.53 -0.87 -1.26 -4.47 114.94 115.18 3kr4 s ASN 352 Ca 0.69 2.63 -0.01 0.00 -1.57 0.00 0.00 52.86 54.60 3kr4 s ASN 352 Cb -0.38 -2.62 0.03 0.00 -0.02 0.00 0.00 41.25 38.26 3kr4 s ASN 352 CO 0.45 -1.49 0.03 -0.54 -2.57 0.00 0.00 177.10 172.97 3kr4 s LYS 353 N -2.95 0.16 -0.31 -0.60 -0.14 -0.98 -4.10 119.74 110.81 3kr4 s LYS 353 Ca 0.72 0.20 -0.11 0.00 -1.36 0.00 0.00 55.97 55.42 3kr4 s LYS 353 Cb -0.37 -0.52 -0.02 0.00 -1.68 0.00 0.00 37.83 35.24 3kr4 s LYS 353 CO 0.43 -0.23 0.18 0.12 -0.76 0.00 0.00 175.35 175.09 3kr4 s PHE 354 N 1.54 3.19 -0.06 3.18 2.19 -0.20 -1.48 117.98 126.34 3kr4 s PHE 354 Ca -0.03 -0.37 -0.23 0.00 0.33 0.00 0.00 56.93 56.63 3kr4 s PHE 354 Cb -0.13 -2.39 -0.04 0.00 -1.31 0.00 0.00 43.02 39.16 3kr4 s PHE 354 CO -0.03 -0.39 0.68 0.42 1.83 0.00 0.00 175.22 177.73 3kr4 s ILE 355 N 1.66 5.04 -0.33 3.12 1.01 0.52 -1.16 121.20 131.06 3kr4 s ILE 355 Ca 0.05 1.40 -0.01 0.00 0.00 0.00 0.00 60.65 62.09 3kr4 s ILE 355 Cb -0.17 -4.02 0.11 0.00 0.01 0.00 0.00 42.46 38.40 3kr4 s ILE 355 CO 0.08 0.27 0.15 -2.28 0.00 0.00 0.00 174.94 173.16 3kr4 s HIS 356 N 0.69 1.01 0.09 3.97 2.46 -0.42 -1.01 115.29 122.07 3kr4 s HIS 356 Ca 0.36 -1.48 0.02 0.00 0.47 0.00 0.00 55.06 54.43 3kr4 s HIS 356 Cb -0.18 -1.26 -0.04 0.00 -0.13 0.00 0.00 32.58 30.98 3kr4 s HIS 356 CO 0.18 -0.84 0.18 -0.51 -2.47 0.00 0.00 174.74 171.28 3kr4 s LEU 357 N 1.52 4.16 -0.05 8.88 1.43 -0.15 -1.25 118.68 133.24 3kr4 s LEU 357 Ca 0.12 0.14 0.01 0.00 -1.03 0.00 0.00 54.13 53.37 3kr4 s LEU 357 Cb -0.19 -2.78 0.02 0.00 0.03 0.00 0.00 46.19 43.28 3kr4 s LEU 357 CO -0.21 0.14 -0.04 -0.89 0.23 0.00 0.00 176.35 175.59 3kr4 s THR 358 N -1.54 0.51 -0.19 5.49 2.01 -0.48 -0.17 115.64 121.27 3kr4 s THR 358 Ca 0.33 -0.09 -0.10 0.00 0.31 0.00 0.00 61.69 62.15 3kr4 s THR 358 Cb -0.12 -0.55 -0.05 0.00 0.01 0.00 0.00 72.50 71.79 3kr4 s THR 358 CO 0.26 0.23 0.13 -0.47 -0.69 0.00 0.00 174.62 174.08 3kr4 s TYR 359 N 1.07 3.41 -0.08 4.92 5.04 0.22 -1.91 117.35 130.02 3kr4 s TYR 359 Ca -0.09 0.33 0.01 0.00 -2.44 0.00 0.00 57.07 54.89 3kr4 s TYR 359 Cb -0.14 -2.14 0.02 0.00 0.35 0.00 0.00 41.96 40.05 3kr4 s TYR 359 CO -0.01 0.31 -0.11 0.21 -1.34 0.00 0.00 175.55 174.62 3kr4 s LYS 360 N 0.26 1.68 0.52 4.97 2.20 -1.26 -0.43 119.74 127.68 3kr4 s LYS 360 Ca 0.08 -0.38 -0.23 0.00 -0.36 0.00 0.00 55.97 55.09 3kr4 s LYS 360 Cb -0.11 -1.48 -0.06 0.00 -1.51 0.00 0.00 37.83 34.67 3kr4 s LYS 360 CO -0.01 -0.06 1.38 -1.12 -0.36 0.00 0.00 175.35 175.18 3kr4 s SER 361 N 0.97 5.41 1.23 1.43 0.01 -0.48 -5.03 113.70 117.25 3kr4 s SER 361 Ca -0.09 2.82 -0.15 0.00 1.31 0.00 0.00 55.95 59.84 3kr4 s SER 361 Cb -0.15 -2.64 0.31 0.00 0.21 0.00 0.00 66.02 63.75 3kr4 s SER 361 CO -0.00 -1.48 1.00 -1.59 0.41 0.00 0.00 173.24 171.58 3kr4 s LYS 362 N -2.79 -1.47 1.84 12.44 0.00 -1.26 -4.82 119.74 123.68 3kr4 s LYS 362 Ca 0.69 0.69 0.00 0.00 0.00 0.00 0.00 55.97 57.35 3kr4 s LYS 362 Cb -0.42 -1.50 0.00 0.00 0.00 0.00 0.00 37.83 35.91 3kr4 s LYS 362 CO 0.50 -4.05 0.00 0.41 0.00 0.00 0.00 175.35 172.21 3kr4 n GLY 363 N 1.01 -1.07 3.73 0.59 0.00 -1.26 -4.50 105.19 103.69 3kr4 n GLY 363 Ca 0.04 -1.11 -0.41 0.00 0.00 0.00 0.00 46.02 44.54 3kr4 n GLY 363 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 3kr4 s ASP 364 N -4.00 7.51 -0.29 1.61 1.01 -1.26 -4.91 116.67 116.34 3kr4 s ASP 364 Ca 0.00 1.81 -0.23 0.00 0.71 0.00 0.00 52.55 54.84 3kr4 s ASP 364 Cb 0.00 -2.59 -0.00 0.00 1.01 0.00 0.00 42.92 41.34 3kr4 s ASP 364 CO 0.00 -0.05 0.74 -0.69 0.21 0.00 0.00 175.17 175.38 3kr4 s VAL 365 N -0.09 4.85 -0.17 -1.27 1.01 -1.26 -3.80 120.40 119.67 3kr4 s VAL 365 Ca 0.47 1.17 0.15 0.00 0.00 0.00 0.00 61.98 63.76 3kr4 s VAL 365 Cb -0.24 -4.09 -0.21 0.00 0.00 0.00 0.00 36.38 31.85 3kr4 s VAL 365 CO 0.30 -0.17 0.39 0.29 0.00 0.00 0.00 175.10 175.91 3kr4 n LYS 366 N 6.05 0.87 -3.85 2.72 5.02 0.30 -4.95 118.16 124.34 3kr4 n LYS 366 Ca 0.03 -0.10 -0.15 0.00 -2.02 0.00 0.00 58.31 56.06 3kr4 n LYS 366 Cb 0.48 -1.31 -0.16 0.00 -0.02 0.00 0.00 35.03 34.03 3kr4 n LYS 366 CO 0.00 0.00 0.00 0.21 -0.52 0.00 0.00 177.40 177.09 3kr4 s LYS 367 N -2.87 0.09 -0.13 1.97 2.47 -1.06 -5.05 119.74 115.16 3kr4 s LYS 367 Ca -0.03 0.11 0.00 0.00 -1.56 0.00 0.00 55.97 54.49 3kr4 s LYS 367 Cb 0.10 -0.29 -0.01 0.00 -1.46 0.00 0.00 37.83 36.17 3kr4 s LYS 367 CO 0.61 -0.12 -0.15 0.15 0.16 0.00 0.00 175.35 176.00 3kr4 s LYS 368 N 0.83 3.33 -0.04 4.03 1.02 -1.26 -1.26 119.74 126.39 3kr4 s LYS 368 Ca -0.07 -0.71 0.03 0.00 0.02 0.00 0.00 55.97 55.23 3kr4 s LYS 368 Cb -0.11 -2.59 0.00 0.00 -0.52 0.00 0.00 37.83 34.62 3kr4 s LYS 368 CO -0.02 0.19 -0.11 0.42 -0.92 0.00 0.00 175.35 174.91 3kr4 s ILE 369 N 0.39 0.99 -0.19 2.17 1.01 -0.14 0.62 121.20 126.04 3kr4 s ILE 369 Ca -0.11 -0.46 -0.04 0.00 0.00 0.00 0.00 60.65 60.04 3kr4 s ILE 369 Cb -0.16 -0.88 -0.02 0.00 0.01 0.00 0.00 42.46 41.41 3kr4 s ILE 369 CO 0.06 0.31 -0.04 0.00 0.00 0.00 0.00 174.94 175.26 3kr4 s ALA 370 N 0.28 2.89 -0.21 9.38 0.00 -0.57 -0.50 121.76 133.02 3kr4 s ALA 370 Ca -0.06 -1.03 -0.05 0.00 0.00 0.00 0.00 51.96 50.82 3kr4 s ALA 370 Cb -0.11 -1.65 -0.02 0.00 0.00 0.00 0.00 23.12 21.34 3kr4 s ALA 370 CO 0.01 -0.18 0.01 -0.51 0.00 0.00 0.00 175.76 175.10 3kr4 s LEU 371 N 1.05 3.25 -0.17 0.00 1.43 0.22 -1.45 118.68 122.99 3kr4 s LEU 371 Ca 0.01 -0.22 0.01 0.00 -1.03 0.00 0.00 54.13 52.89 3kr4 s LEU 371 Cb -0.15 -1.83 0.01 0.00 0.03 0.00 0.00 46.19 44.26 3kr4 s LEU 371 CO 0.00 0.04 -0.18 -0.69 0.23 0.00 0.00 176.35 175.75 3kr4 s VAL 372 N 1.16 2.28 -0.07 -1.59 1.01 0.06 -0.99 120.40 122.27 3kr4 s VAL 372 Ca 0.03 -0.88 0.02 0.00 0.00 0.00 0.00 61.98 61.16 3kr4 s VAL 372 Cb -0.14 -1.96 -0.02 0.00 0.00 0.00 0.00 36.38 34.25 3kr4 s VAL 372 CO 0.01 0.53 -0.12 -0.83 0.00 0.00 0.00 175.10 174.69 3kr4 s GLY 373 N 1.15 1.57 0.10 4.51 0.00 -0.68 -0.58 107.32 113.39 3kr4 s GLY 373 Ca 0.01 -0.94 -0.31 0.00 0.00 0.00 0.00 44.72 43.48 3kr4 s GLY 373 CO -0.08 -0.64 1.35 1.25 0.00 0.00 0.00 173.10 174.98 3kr4 s LYS 374 N -0.55 4.34 -0.48 2.90 2.20 -0.56 -4.21 119.74 123.38 3kr4 s LYS 374 Ca 0.08 2.01 0.08 0.00 -0.36 0.00 0.00 55.97 57.78 3kr4 s LYS 374 Cb -0.12 -3.27 0.35 0.00 -1.51 0.00 0.00 37.83 33.28 3kr4 s LYS 374 CO 0.02 -0.41 0.85 0.41 -0.36 0.00 0.00 175.35 175.86 3kr4 n GLY 375 N 3.45 4.69 3.59 5.54 0.00 -1.26 -1.20 105.19 120.00 3kr4 n GLY 375 Ca 0.11 -2.29 -0.42 0.00 0.00 0.00 0.00 46.02 43.43 3kr4 n GLY 375 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 3kr4 s ILE 376 N -3.56 4.86 -0.15 -0.61 -1.09 -0.81 -1.83 121.20 118.00 3kr4 s ILE 376 Ca 0.45 0.82 0.21 0.00 -2.23 0.00 0.00 60.65 59.89 3kr4 s ILE 376 Cb 0.31 -4.09 0.21 0.00 -1.58 0.00 0.00 42.46 37.31 3kr4 s ILE 376 CO -0.11 -0.28 1.62 0.71 -1.23 0.00 0.00 174.94 175.65 3kr4 h THR 377 N 5.64 0.48 -2.18 2.92 1.35 -1.17 -1.06 112.91 118.89 3kr4 h THR 377 Ca -0.26 -1.48 -0.00 0.00 -0.55 0.00 0.00 66.41 64.12 3kr4 h THR 377 Cb 1.11 2.08 -0.22 0.00 -1.73 0.00 0.00 68.15 69.38 3kr4 h THR 377 CO 0.85 0.25 -0.12 0.12 -0.25 0.00 0.00 175.52 176.37 3kr4 s PHE 378 N -3.25 -1.02 -0.48 4.73 5.36 -1.26 -4.34 117.98 117.72 3kr4 s PHE 378 Ca 0.04 1.97 -0.04 0.00 -0.96 0.00 0.00 56.93 57.93 3kr4 s PHE 378 Cb 0.08 0.58 0.13 0.00 -0.34 0.00 0.00 43.02 43.46 3kr4 s PHE 378 CO 0.68 -0.53 0.30 0.34 -1.46 0.00 0.00 175.22 174.55 3kr4 s ASP 379 N 2.03 5.37 0.26 6.13 2.15 -1.18 -1.63 116.67 129.79 3kr4 s ASP 379 Ca -0.08 -2.21 0.25 0.00 0.43 0.00 0.00 52.55 50.95 3kr4 s ASP 379 Cb -0.08 -1.88 0.87 0.00 -0.30 0.00 0.00 42.92 41.53 3kr4 s ASP 379 CO -0.18 -0.54 1.75 0.77 -0.17 0.00 0.00 175.17 176.81 3kr4 h SER 380 N 7.90 0.00 0.00 -0.34 4.64 -1.74 -3.45 113.55 120.56 3kr4 h SER 380 Ca -0.12 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.20 3kr4 h SER 380 Cb 1.03 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.12 3kr4 h SER 380 CO 0.74 0.00 0.00 0.61 -0.87 0.00 0.00 176.83 177.31 3kr4 n GLY 381 N 0.79 2.80 7.00 -0.77 0.00 -1.26 -0.92 105.19 112.82 3kr4 n GLY 381 Ca 0.04 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.06 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 -2.00 -0.71 0.29 -0.02 0.00 -1.26 -2.30 105.19 99.19 3kr4 n GLY 382 Ca 0.00 -1.16 0.12 0.00 0.00 0.00 0.00 46.02 44.98 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 -0.12 1.61 0.05 -1.84 -0.82 116.97 115.85 3kr4 h TYR 383 Ca 0.00 0.00 -0.68 0.00 0.05 0.00 0.00 58.73 58.10 3kr4 h TYR 383 Cb 0.00 0.00 0.01 0.00 1.01 0.00 0.00 36.73 37.75 3kr4 h TYR 383 CO 0.00 0.00 3.70 0.09 -1.05 0.00 0.00 178.16 180.90 3kr4 n ASN 384 N -4.31 8.57 -4.64 3.88 4.13 -1.22 -4.99 115.26 116.69 3kr4 n ASN 384 Ca -0.01 -2.64 -0.41 0.00 1.68 0.00 0.00 54.58 53.20 3kr4 n ASN 384 Cb 0.18 -1.54 0.01 0.00 -1.54 0.00 0.00 39.78 36.89 3kr4 n ASN 384 CO 0.00 0.00 0.00 -0.11 0.28 0.00 0.00 177.26 177.43 3kr4 n LEU 385 N 3.46 3.13 -4.58 3.41 7.94 -0.31 -4.51 117.00 125.54 3kr4 n LEU 385 Ca 0.76 1.06 -0.37 0.00 -1.11 0.00 0.00 56.01 56.36 3kr4 n LEU 385 Cb 0.24 -1.40 -0.03 0.00 0.53 0.00 0.00 43.42 42.75 3kr4 n LEU 385 CO 0.84 -1.19 1.70 -0.54 -1.11 0.00 0.00 177.39 177.10 3kr4 s LYS 386 N -2.09 3.35 0.00 1.96 1.02 -0.10 -4.49 119.74 119.39 3kr4 s LYS 386 Ca 0.63 -1.47 0.02 0.00 0.02 0.00 0.00 55.97 55.17 3kr4 s LYS 386 Cb -0.54 -5.38 0.00 0.00 -0.52 0.00 0.00 37.83 31.39 3kr4 s LYS 386 CO 0.57 -2.88 0.35 0.00 -0.92 0.00 0.00 175.35 172.47 3kr4 n ALA 387 N 10.80 2.38 -1.79 5.17 0.00 -1.26 -4.62 120.51 131.18 3kr4 n ALA 387 Ca 0.45 -0.32 -0.36 0.00 0.00 0.00 0.00 53.44 53.21 3kr4 n ALA 387 Cb 0.47 -0.06 -0.06 0.00 0.00 0.00 0.00 19.45 19.80 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 -0.58 3.14 0.21 0.00 0.00 -1.26 -4.97 121.76 118.30 3kr4 s ALA 388 Ca 0.01 0.56 -0.32 0.00 0.00 0.00 0.00 51.96 52.21 3kr4 s ALA 388 Cb 0.01 -3.21 -0.14 0.00 0.00 0.00 0.00 23.12 19.78 3kr4 s ALA 388 CO 0.04 0.04 1.27 -2.30 0.00 0.00 0.00 175.76 174.81 3kr4 n PRO 389 N 0.13 1.59 -0.92 0.00 -0.02 -1.26 -1.69 135.00 132.82 3kr4 n PRO 389 Ca 0.04 0.57 0.00 0.00 -2.02 0.00 0.00 63.50 62.08 3kr4 n PRO 389 Cb 0.51 -2.13 0.00 0.00 -0.02 0.00 0.00 33.50 31.86 3kr4 n PRO 389 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3kr4 n GLY 390 N 2.03 0.66 0.08 -1.23 0.00 -1.26 -4.92 105.19 100.55 3kr4 n GLY 390 Ca 0.13 0.00 0.14 0.00 0.00 0.00 0.00 46.02 46.29 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 0.38 -3.62 1.61 3.41 -0.68 -4.95 113.62 109.77 3kr4 n SER 391 Ca 0.00 -0.34 -0.25 0.00 -0.26 0.00 0.00 58.87 58.02 3kr4 n SER 391 Cb 0.00 -0.11 0.06 0.00 -0.26 0.00 0.00 64.21 63.90 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 -1.13 -6.97 0.22 4.33 2.81 -1.26 -4.87 117.12 110.25 3kr4 n MET 392 Ca 0.12 0.77 0.12 0.00 -1.81 0.00 0.00 57.70 56.90 3kr4 n MET 392 Cb 0.29 -5.76 0.70 0.00 -0.71 0.00 0.00 33.22 27.74 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 -2.39 0.85 0.00 2.02 2.10 -1.93 -1.08 117.51 117.08 3kr4 h ILE 393 Ca -0.57 0.00 0.00 0.00 1.08 0.00 0.00 64.86 65.37 3kr4 h ILE 393 Cb 1.37 0.95 0.00 0.00 -1.09 0.00 0.00 36.82 38.05 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 -4.36 0.65 -0.22 2.19 5.75 -1.26 -2.23 116.55 117.07 3kr4 n ASP 394 Ca -0.01 0.69 0.12 0.00 -0.01 0.00 0.00 54.79 55.58 3kr4 n ASP 394 Cb 0.19 -0.82 0.15 0.00 -1.03 0.00 0.00 41.12 39.61 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 -2.25 1.19 0.00 -2.12 7.94 -0.41 -4.68 117.00 116.68 3kr4 n LEU 395 Ca 0.01 -0.39 0.08 0.00 -1.11 0.00 0.00 56.01 54.60 3kr4 n LEU 395 Cb 0.18 -0.09 0.46 0.00 0.53 0.00 0.00 43.42 44.50 3kr4 n LEU 395 CO 0.17 0.24 0.70 0.23 -1.11 0.00 0.00 177.39 177.62 3kr4 n MET 396 N -0.82 0.41 0.19 1.96 2.81 -0.95 -1.47 117.12 119.25 3kr4 n MET 396 Ca 0.08 0.05 0.13 0.00 -1.81 0.00 0.00 57.70 56.16 3kr4 n MET 396 Cb 0.38 -1.50 0.68 0.00 -0.71 0.00 0.00 33.22 32.06 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 -0.06 0.03 2.10 -1.83 -2.61 116.57 114.20 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 0.05 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 31.38 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 -2.43 0.06 1.52 0.07 -0.00 -0.54 -4.09 117.46 112.05 3kr4 n PHE 398 Ca -0.01 -0.03 0.08 0.00 -0.00 0.00 0.00 57.45 57.49 3kr4 n PHE 398 Cb 0.09 0.00 0.47 0.00 -0.00 0.00 0.00 39.48 40.04 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 -0.13 0.00 -1.03 5.98 2.03 -0.99 -1.26 116.55 121.15 3kr4 n ASP 399 Ca 0.18 -1.03 0.08 0.00 0.52 0.00 0.00 54.79 54.54 3kr4 n ASP 399 Cb 0.26 0.00 0.26 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 -0.82 3.22 -0.25 -0.67 0.00 -0.40 -1.93 117.12 116.26 3kr4 n MET 400 Ca 0.12 -2.64 0.20 0.00 0.00 0.00 0.00 57.70 55.37 3kr4 n MET 400 Cb 0.05 -1.71 0.51 0.00 0.00 0.00 0.00 33.22 32.07 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 2.51 0.42 -0.12 3.17 0.02 -1.34 -0.64 113.55 117.56 3kr4 h SER 401 Ca 0.00 0.05 -0.07 0.00 -0.84 0.00 0.00 61.79 60.92 3kr4 h SER 401 Cb 1.27 -0.03 -0.00 0.00 0.14 0.00 0.00 62.40 63.78 3kr4 h SER 401 CO 0.18 0.16 -0.21 1.23 -1.14 0.00 0.00 176.83 177.05 3kr4 h GLY 402 N 0.41 0.39 0.57 -3.77 0.00 -1.76 -0.84 103.07 98.07 3kr4 h GLY 402 Ca 0.49 -0.45 0.09 0.00 0.00 0.00 0.00 47.33 47.46 3kr4 h GLY 402 CO -0.19 0.40 0.52 0.00 0.00 0.00 0.00 176.54 177.27 3kr4 h ALA 404 N 1.46 0.90 -0.65 0.00 0.00 -0.88 -1.30 119.26 118.79 3kr4 h ALA 404 Ca 0.41 -0.26 -0.04 0.00 0.00 0.00 0.00 54.91 55.02 3kr4 h ALA 404 Cb 0.33 -0.26 -0.03 0.00 0.00 0.00 0.00 17.79 17.83 3kr4 h ALA 404 CO -0.23 0.64 0.25 0.00 0.00 0.00 0.00 179.25 179.91 3kr4 h ALA 405 N 1.06 0.84 -0.45 0.00 0.00 -0.26 0.77 119.26 121.22 3kr4 h ALA 405 Ca 0.21 -0.18 0.05 0.00 0.00 0.00 0.00 54.91 54.99 3kr4 h ALA 405 Cb 0.41 -0.25 -0.05 0.00 0.00 0.00 0.00 17.79 17.89 3kr4 h ALA 405 CO 0.01 0.47 0.17 0.28 0.00 0.00 0.00 179.25 180.18 3kr4 h VAL 406 N 0.91 0.87 -0.14 0.00 2.07 -0.90 0.10 116.25 119.17 3kr4 h VAL 406 Ca 0.21 -0.12 -0.15 0.00 0.82 0.00 0.00 66.70 67.46 3kr4 h VAL 406 Cb 0.22 0.49 -0.01 0.00 -1.52 0.00 0.00 31.29 30.47 3kr4 h VAL 406 CO -0.02 0.06 -0.55 -0.07 0.02 0.00 0.00 177.57 177.02 3kr4 h LEU 407 N 0.35 0.47 -0.72 2.57 3.38 -0.79 0.18 115.31 120.75 3kr4 h LEU 407 Ca 0.21 -0.25 -0.12 0.00 0.09 0.00 0.00 57.88 57.82 3kr4 h LEU 407 Cb 0.19 -0.13 -0.01 0.00 0.09 0.00 0.00 40.66 40.80 3kr4 h LEU 407 CO -0.20 0.92 -0.30 1.23 0.09 0.00 0.00 178.44 180.18 3kr4 h GLY 408 N 1.21 0.70 1.00 0.83 0.00 -0.70 -1.83 103.07 104.29 3kr4 h GLY 408 Ca 0.01 -0.63 0.00 0.00 0.00 0.00 0.00 47.33 46.71 3kr4 h GLY 408 CO 0.10 0.57 0.39 0.00 0.00 0.00 0.00 176.54 177.60 3kr4 h ALA 410 N 1.21 1.73 -0.11 0.00 0.00 -0.02 0.17 119.26 122.24 3kr4 h ALA 410 Ca 0.22 -0.01 -0.01 0.00 0.00 0.00 0.00 54.91 55.11 3kr4 h ALA 410 Cb -0.08 -0.18 -0.01 0.00 0.00 0.00 0.00 17.79 17.53 3kr4 h ALA 410 CO -0.05 0.11 0.05 -0.92 0.00 0.00 0.00 179.25 178.45 3kr4 h TYR 411 N 0.75 0.17 -0.15 0.00 3.20 -0.99 0.22 116.97 120.17 3kr4 h TYR 411 Ca 0.35 -0.01 -0.02 0.00 3.14 0.00 0.00 58.73 62.20 3kr4 h TYR 411 Cb 0.39 -0.05 -0.01 0.00 1.54 0.00 0.00 36.73 38.60 3kr4 h TYR 411 CO -0.00 0.25 0.03 0.00 -1.64 0.00 0.00 178.16 176.79 3kr4 h VAL 413 N 0.04 1.00 -0.36 0.00 2.07 -0.96 0.29 116.25 118.32 3kr4 h VAL 413 Ca 0.05 -0.06 -0.01 0.00 0.82 0.00 0.00 66.70 67.50 3kr4 h VAL 413 Cb 0.30 0.80 -0.02 0.00 -1.52 0.00 0.00 31.29 30.85 3kr4 h VAL 413 CO 0.00 0.03 0.20 1.23 0.02 0.00 0.00 177.57 179.06 3kr4 h GLY 414 N 0.18 0.53 0.68 2.17 0.00 -0.45 0.11 103.07 106.29 3kr4 h GLY 414 Ca 0.07 -0.22 -0.16 0.00 0.00 0.00 0.00 47.33 47.02 3kr4 h GLY 414 CO -0.05 0.21 -0.70 -0.84 0.00 0.00 0.00 176.54 175.16 3kr4 h THR 415 N 0.50 1.50 0.00 4.70 2.02 -0.66 -3.37 112.91 117.60 3kr4 h THR 415 Ca 0.13 -2.37 -0.07 0.00 0.77 0.00 0.00 66.41 64.87 3kr4 h THR 415 Cb 0.01 3.01 -0.01 0.00 -1.74 0.00 0.00 68.15 69.42 3kr4 h THR 415 CO -0.02 0.67 -0.82 -0.07 0.37 0.00 0.00 175.52 175.66 3kr4 h LEU 416 N -0.32 0.00 -2.49 2.58 3.38 -0.33 -3.49 115.31 114.64 3kr4 h LEU 416 Ca -0.11 0.00 -0.28 0.00 0.09 0.00 0.00 57.88 57.58 3kr4 h LEU 416 Cb 1.50 0.00 0.18 0.00 0.09 0.00 0.00 40.66 42.43 3kr4 h LEU 416 CO 0.13 0.26 -0.86 0.29 0.09 0.00 0.00 178.44 178.35 3kr4 n LYS 417 N -2.93 -2.42 -1.56 1.13 5.02 0.39 -4.96 118.16 112.83 3kr4 n LYS 417 Ca -0.01 0.81 -0.37 0.00 -2.02 0.00 0.00 58.31 56.72 3kr4 n LYS 417 Cb 0.66 -5.62 0.07 0.00 -0.02 0.00 0.00 35.03 30.12 3kr4 n LYS 417 CO 0.00 0.00 0.00 -0.35 -0.52 0.00 0.00 177.40 176.53 3kr4 n PRO 418 N -3.42 0.80 -3.46 1.97 -0.04 -1.26 -5.00 135.00 124.59 3kr4 n PRO 418 Ca -0.09 0.32 -0.22 0.00 -0.04 0.00 0.00 63.50 63.47 3kr4 n PRO 418 Cb 0.62 -2.26 -0.01 0.00 -0.04 0.00 0.00 33.50 31.82 3kr4 n PRO 418 CO 0.00 0.00 0.00 -1.21 -0.04 0.00 0.00 175.50 174.25 3kr4 s GLU 419 N -3.07 3.32 -1.84 0.54 2.02 -1.26 -4.55 118.70 113.86 3kr4 s GLU 419 Ca 0.77 -0.59 0.00 0.00 0.02 0.00 0.00 54.97 55.17 3kr4 s GLU 419 Cb -0.38 -2.73 0.00 0.00 0.10 0.00 0.00 34.13 31.12 3kr4 s GLU 419 CO 0.46 0.12 0.00 0.09 0.02 0.00 0.00 175.26 175.95 3kr4 n ASN 420 N -1.73 -5.20 -4.21 -0.19 3.02 -1.25 -4.98 115.26 100.73 3kr4 n ASN 420 Ca -0.04 0.34 -0.17 0.00 -0.03 0.00 0.00 54.58 54.68 3kr4 n ASN 420 Cb 0.57 -4.29 -0.11 0.00 -0.61 0.00 0.00 39.78 35.34 3kr4 n ASN 420 CO 0.00 0.00 0.00 0.68 -2.62 0.00 0.00 177.26 175.32 3kr4 s VAL 421 N -2.72 1.19 -0.12 2.41 -7.23 -1.26 -0.54 120.40 112.13 3kr4 s VAL 421 Ca 0.00 -1.58 0.01 0.00 -1.81 0.00 0.00 61.98 58.60 3kr4 s VAL 421 Cb 0.00 -1.36 0.02 0.00 0.56 0.00 0.00 36.38 35.60 3kr4 s VAL 421 CO 0.00 -0.39 -0.14 -0.70 -0.31 0.00 0.00 175.10 173.56 3kr4 s GLU 422 N -2.42 2.09 -0.11 4.82 2.12 -0.39 -1.38 118.70 123.44 3kr4 s GLU 422 Ca 0.05 -0.50 0.03 0.00 0.36 0.00 0.00 54.97 54.91 3kr4 s GLU 422 Cb -0.06 -1.86 0.00 0.00 0.26 0.00 0.00 34.13 32.48 3kr4 s GLU 422 CO 0.02 -0.13 -0.22 0.42 -0.54 0.00 0.00 175.26 174.82 3kr4 s ILE 423 N 1.19 1.91 -0.19 -3.70 1.01 0.43 -0.97 121.20 120.88 3kr4 s ILE 423 Ca -0.03 -0.92 -0.07 0.00 0.00 0.00 0.00 60.65 59.63 3kr4 s ILE 423 Cb -0.14 -1.67 -0.04 0.00 0.01 0.00 0.00 42.46 40.62 3kr4 s ILE 423 CO -0.04 0.53 0.05 -1.00 0.00 0.00 0.00 174.94 174.47 3kr4 s HIS 424 N 0.53 3.20 -0.26 3.97 3.76 0.34 -0.61 115.29 126.22 3kr4 s HIS 424 Ca -0.15 -0.04 -0.03 0.00 -0.15 0.00 0.00 55.06 54.69 3kr4 s HIS 424 Cb -0.17 -2.09 0.02 0.00 1.11 0.00 0.00 32.58 31.46 3kr4 s HIS 424 CO 0.05 0.06 -0.03 -0.06 -0.85 0.00 0.00 174.74 173.91 3kr4 s PHE 425 N 0.55 3.10 0.02 1.40 0.08 0.75 -0.61 117.98 123.27 3kr4 s PHE 425 Ca 0.02 -1.45 0.06 0.00 0.12 0.00 0.00 56.93 55.69 3kr4 s PHE 425 Cb -0.13 -2.10 -0.02 0.00 -0.57 0.00 0.00 43.02 40.19 3kr4 s PHE 425 CO 0.01 -0.70 -0.19 -0.51 -0.10 0.00 0.00 175.22 173.74 3kr4 s LEU 426 N 1.36 2.12 -0.23 -0.37 1.43 -0.16 -0.97 118.68 121.86 3kr4 s LEU 426 Ca 0.00 -0.45 -0.12 0.00 -1.03 0.00 0.00 54.13 52.53 3kr4 s LEU 426 Cb -0.17 -0.90 0.07 0.00 0.03 0.00 0.00 46.19 45.23 3kr4 s LEU 426 CO -0.03 0.16 0.55 -0.55 0.23 0.00 0.00 176.35 176.71 3kr4 s SER 427 N -0.93 -0.73 -0.81 2.29 0.15 -0.18 -1.69 113.70 111.80 3kr4 s SER 427 Ca 0.06 1.22 -0.20 0.00 0.70 0.00 0.00 55.95 57.73 3kr4 s SER 427 Cb -0.08 1.17 0.10 0.00 -1.71 0.00 0.00 66.02 65.50 3kr4 s SER 427 CO 0.01 -0.22 1.04 0.00 1.20 0.00 0.00 173.24 175.28 3kr4 s ALA 428 N 1.66 3.26 -0.03 5.45 0.00 -1.26 -0.36 121.76 130.49 3kr4 s ALA 428 Ca -0.09 -2.37 -0.17 0.00 0.00 0.00 0.00 51.96 49.32 3kr4 s ALA 428 Cb -0.07 -3.95 -0.05 0.00 0.00 0.00 0.00 23.12 19.04 3kr4 s ALA 428 CO -0.16 -2.88 0.48 0.08 0.00 0.00 0.00 175.76 173.28 3kr4 s VAL 429 N 3.26 5.02 0.14 0.00 1.01 -0.55 -4.16 120.40 125.12 3kr4 s VAL 429 Ca 0.28 0.99 -0.08 0.00 0.00 0.00 0.00 61.98 63.16 3kr4 s VAL 429 Cb -0.11 -3.81 0.03 0.00 0.00 0.00 0.00 36.38 32.50 3kr4 s VAL 429 CO -0.01 0.47 0.41 0.00 0.00 0.00 0.00 175.10 175.96 3kr4 s GLU 431 N -2.03 0.82 -0.46 0.00 2.12 -1.26 -0.67 118.70 117.21 3kr4 s GLU 431 Ca 0.09 -0.30 -0.11 0.00 0.36 0.00 0.00 54.97 55.00 3kr4 s GLU 431 Cb -0.02 -0.78 0.09 0.00 0.26 0.00 0.00 34.13 33.69 3kr4 s GLU 431 CO 0.04 0.15 0.34 1.21 -0.54 0.00 0.00 175.26 176.46 3kr4 s ASN 432 N 0.01 5.84 0.23 -1.70 2.47 -0.65 -4.24 114.94 116.90 3kr4 s ASN 432 Ca 0.00 -1.59 0.04 0.00 0.42 0.00 0.00 52.86 51.73 3kr4 s ASN 432 Cb -0.06 -2.07 -0.05 0.00 -1.45 0.00 0.00 41.25 37.62 3kr4 s ASN 432 CO -0.00 -0.64 -0.02 -0.04 -3.72 0.00 0.00 177.10 172.68 3kr4 s MET 433 N 1.48 1.34 -0.21 0.43 -1.94 -1.26 -1.86 119.30 117.28 3kr4 s MET 433 Ca 0.04 -1.67 -0.08 0.00 -1.71 0.00 0.00 55.69 52.26 3kr4 s MET 433 Cb -0.25 -0.70 -0.04 0.00 2.01 0.00 0.00 34.83 35.85 3kr4 s MET 433 CO 0.03 -0.06 0.10 0.08 -0.01 0.00 0.00 175.02 175.15 3kr4 s VAL 434 N -3.35 4.91 0.17 -6.03 1.01 -1.26 -4.60 120.40 111.25 3kr4 s VAL 434 Ca 0.27 0.02 -0.23 0.00 0.00 0.00 0.00 61.98 62.04 3kr4 s VAL 434 Cb 0.05 -3.26 0.06 0.00 0.00 0.00 0.00 36.38 33.24 3kr4 s VAL 434 CO 0.08 0.40 0.63 -0.55 0.00 0.00 0.00 175.10 175.67 3kr4 s SER 435 N 0.82 -0.51 0.62 3.32 0.15 -1.26 -4.99 113.70 111.85 3kr4 s SER 435 Ca 0.05 -0.09 0.40 0.00 0.70 0.00 0.00 55.95 57.01 3kr4 s SER 435 Cb -0.13 0.61 2.17 0.00 -1.71 0.00 0.00 66.02 66.96 3kr4 s SER 435 CO 0.02 -1.01 2.22 0.07 1.20 0.00 0.00 173.24 175.75 3kr4 h LYS 436 N 2.00 0.00 -0.02 5.44 2.10 -1.97 -2.92 116.57 121.20 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 -0.08 0.09 -2.00 0.00 0.00 179.45 177.81 3kr4 n ASN 437 N -2.94 2.16 -4.77 7.07 5.03 -1.26 -4.99 115.26 115.56 3kr4 n ASN 437 Ca -0.03 -1.65 -0.35 0.00 0.87 0.00 0.00 54.58 53.42 3kr4 n ASN 437 Cb 0.10 0.07 0.02 0.00 -1.02 0.00 0.00 39.78 38.96 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 -2.11 5.44 0.69 6.41 0.01 -1.11 -3.57 113.70 119.47 3kr4 s SER 438 Ca 0.30 2.17 -0.16 0.00 1.31 0.00 0.00 55.95 59.58 3kr4 s SER 438 Cb 0.20 -2.58 0.02 0.00 0.21 0.00 0.00 66.02 63.87 3kr4 s SER 438 CO 0.37 -1.41 1.18 -0.72 0.41 0.00 0.00 173.24 173.07 3kr4 s TYR 439 N -1.89 2.26 0.16 2.43 1.13 -1.26 -4.87 117.35 115.31 3kr4 s TYR 439 Ca 0.72 1.58 0.10 0.00 -1.41 0.00 0.00 57.07 58.06 3kr4 s TYR 439 Cb -0.24 -3.39 -0.04 0.00 -1.10 0.00 0.00 41.96 37.19 3kr4 s TYR 439 CO 0.32 -2.29 -0.21 1.03 -2.51 0.00 0.00 175.55 171.89 3kr4 s ARG 440 N -3.87 1.62 0.28 -3.49 0.52 -1.26 -4.63 118.95 108.12 3kr4 s ARG 440 Ca 0.73 -1.37 -0.30 0.00 -0.52 0.00 0.00 55.73 54.27 3kr4 s ARG 440 Cb -0.27 -1.96 -0.13 0.00 0.52 0.00 0.00 34.95 33.11 3kr4 s ARG 440 CO 0.42 0.43 1.32 -2.30 0.02 0.00 0.00 175.30 175.20 3kr4 n PRO 441 N 0.50 1.97 0.00 3.54 -0.02 -1.26 -1.50 135.00 138.24 3kr4 n PRO 441 Ca -0.14 0.70 0.00 0.00 -2.02 0.00 0.00 63.50 62.04 3kr4 n PRO 441 Cb 0.54 -2.30 0.00 0.00 -0.02 0.00 0.00 33.50 31.73 3kr4 n PRO 441 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3kr4 n GLY 442 N 1.60 3.09 3.61 -1.23 0.00 0.23 -5.01 105.19 107.47 3kr4 n GLY 442 Ca 0.09 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.72 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 0.92 -4.33 1.61 9.92 -0.56 -4.60 116.55 119.52 3kr4 n ASP 443 Ca 0.00 0.89 -0.33 0.00 -0.53 0.00 0.00 54.79 54.82 3kr4 n ASP 443 Cb 0.00 -1.37 -0.15 0.00 -0.64 0.00 0.00 41.12 38.96 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 -1.43 2.89 0.12 0.53 1.01 -1.26 -1.06 121.20 122.00 3kr4 s ILE 444 Ca 0.70 -0.71 0.06 0.00 0.00 0.00 0.00 60.65 60.70 3kr4 s ILE 444 Cb -0.47 -2.22 -0.04 0.00 0.01 0.00 0.00 42.46 39.75 3kr4 s ILE 444 CO 0.52 0.52 -0.15 0.27 0.00 0.00 0.00 174.94 176.10 3kr4 s ILE 445 N 0.55 1.35 -0.21 2.92 -4.36 0.11 -4.92 121.20 116.64 3kr4 s ILE 445 Ca -0.09 -1.67 -0.03 0.00 -0.26 0.00 0.00 60.65 58.60 3kr4 s ILE 445 Cb -0.16 -1.49 -0.00 0.00 1.25 0.00 0.00 42.46 42.06 3kr4 s ILE 445 CO 0.04 -0.37 -0.07 -0.89 0.24 0.00 0.00 174.94 173.89 3kr4 s THR 446 N -1.98 3.18 0.82 8.37 2.01 -1.26 0.44 115.64 127.22 3kr4 s THR 446 Ca 0.08 -0.56 -0.12 0.00 0.31 0.00 0.00 61.69 61.39 3kr4 s THR 446 Cb -0.06 -2.43 0.09 0.00 0.01 0.00 0.00 72.50 70.11 3kr4 s THR 446 CO 0.03 0.44 1.19 0.00 -0.69 0.00 0.00 174.62 175.59 3kr4 s ALA 447 N 1.41 2.63 -0.53 7.40 0.00 -0.18 -2.45 121.76 130.03 3kr4 s ALA 447 Ca 0.05 -0.70 0.25 0.00 0.00 0.00 0.00 51.96 51.56 3kr4 s ALA 447 Cb -0.14 -2.94 0.93 0.00 0.00 0.00 0.00 23.12 20.98 3kr4 s ALA 447 CO -0.04 -1.74 1.75 0.66 0.00 0.00 0.00 175.76 176.38 3kr4 h SER 448 N -1.10 0.00 -0.26 0.00 4.64 -1.80 -0.08 113.55 114.95 3kr4 h SER 448 Ca -0.46 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 60.86 3kr4 h SER 448 Cb 1.32 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.41 3kr4 h SER 448 CO 0.63 0.00 0.00 -0.46 -0.87 0.00 0.00 176.83 176.13 3kr4 n ASN 449 N -2.31 1.47 0.00 4.97 6.94 -1.26 -4.93 115.26 120.14 3kr4 n ASN 449 Ca 0.03 -1.95 0.00 0.00 -0.02 0.00 0.00 54.58 52.65 3kr4 n ASN 449 Cb 0.31 -0.17 0.00 0.00 -2.36 0.00 0.00 39.78 37.55 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 0.96 1.59 3.70 4.83 0.00 -0.04 -5.03 105.19 111.20 3kr4 n GLY 450 Ca 0.10 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.70 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 -0.48 4.34 0.08 1.61 1.02 -1.26 -4.73 119.74 120.32 3kr4 s LYS 451 Ca 0.00 1.91 -0.23 0.00 0.02 0.00 0.00 55.97 57.67 3kr4 s LYS 451 Cb 0.00 -3.43 -0.07 0.00 -0.52 0.00 0.00 37.83 33.81 3kr4 s LYS 451 CO 0.00 -0.44 0.70 0.95 -0.92 0.00 0.00 175.35 175.64 3kr4 s THR 452 N 1.70 4.64 -0.10 2.17 -4.23 -1.26 -1.01 115.64 117.54 3kr4 s THR 452 Ca 0.62 1.50 0.02 0.00 -1.18 0.00 0.00 61.69 62.65 3kr4 s THR 452 Cb -0.31 -4.05 0.01 0.00 1.34 0.00 0.00 72.50 69.49 3kr4 s THR 452 CO 0.28 0.47 -0.17 -0.63 -0.54 0.00 0.00 174.62 174.03 3kr4 s ILE 453 N -0.68 1.56 -0.25 2.99 1.01 0.17 -1.84 121.20 124.17 3kr4 s ILE 453 Ca 0.34 -0.70 -0.20 0.00 0.00 0.00 0.00 60.65 60.09 3kr4 s ILE 453 Cb -0.21 -1.40 -0.02 0.00 0.01 0.00 0.00 42.46 40.84 3kr4 s ILE 453 CO 0.22 0.45 0.61 -0.70 0.00 0.00 0.00 174.94 175.52 3kr4 s GLU 454 N 0.75 4.12 -0.21 2.79 2.12 -0.57 -0.71 118.70 126.98 3kr4 s GLU 454 Ca -0.12 0.52 -0.29 0.00 0.36 0.00 0.00 54.97 55.45 3kr4 s GLU 454 Cb -0.16 -3.64 0.01 0.00 0.26 0.00 0.00 34.13 30.60 3kr4 s GLU 454 CO 0.02 -0.37 1.06 0.08 -0.54 0.00 0.00 175.26 175.51 3kr4 s VAL 455 N 2.37 4.64 -0.22 3.70 1.01 -0.22 -1.10 120.40 130.58 3kr4 s VAL 455 Ca 0.26 1.97 0.19 0.00 0.00 0.00 0.00 61.98 64.40 3kr4 s VAL 455 Cb -0.16 -4.27 -0.27 0.00 0.00 0.00 0.00 36.38 31.68 3kr4 s VAL 455 CO 0.09 -0.16 0.50 0.61 0.00 0.00 0.00 175.10 176.14 3kr4 n GLY 456 N 3.34 -0.84 3.35 4.51 0.00 -1.26 0.77 105.19 115.06 3kr4 n GLY 456 Ca 0.12 -0.47 -0.04 0.00 0.00 0.00 0.00 46.02 45.63 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 -3.87 -0.70 0.32 1.61 3.84 -1.26 -4.72 114.94 110.17 3kr4 s ASN 457 Ca -0.04 1.11 0.24 0.00 0.21 0.00 0.00 52.86 54.39 3kr4 s ASN 457 Cb 0.13 1.80 1.17 0.00 -0.55 0.00 0.00 41.25 43.80 3kr4 s ASN 457 CO 0.78 -0.24 1.73 0.71 -2.79 0.00 0.00 177.10 177.30 3kr4 h THR 458 N 6.08 0.00 -0.00 -5.21 1.35 -1.90 -1.64 112.91 111.59 3kr4 h THR 458 Ca -0.18 -0.12 0.00 0.00 -0.55 0.00 0.00 66.41 65.56 3kr4 h THR 458 Cb 1.12 0.75 0.00 0.00 -1.73 0.00 0.00 68.15 68.29 3kr4 h THR 458 CO 0.15 0.00 -0.05 -0.67 -0.25 0.00 0.00 175.52 174.70 3kr4 n ASP 459 N -2.33 0.38 -2.83 5.36 2.03 -0.98 -3.58 116.55 114.61 3kr4 n ASP 459 Ca 0.00 -0.70 -0.35 0.00 0.52 0.00 0.00 54.79 54.25 3kr4 n ASP 459 Cb 0.13 -0.08 0.00 0.00 -0.72 0.00 0.00 41.12 40.45 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 -0.91 6.49 0.13 -1.67 0.00 -0.62 -4.66 120.51 119.28 3kr4 n ALA 460 Ca 0.17 -3.77 0.05 0.00 0.00 0.00 0.00 53.44 49.89 3kr4 n ALA 460 Cb 0.24 -2.09 0.03 0.00 0.00 0.00 0.00 19.45 17.63 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 3.12 0.00 -0.50 0.00 9.09 -1.80 -3.35 114.58 121.15 3kr4 h GLU 461 Ca 0.51 0.00 -0.06 0.00 0.05 0.00 0.00 59.36 59.86 3kr4 h GLU 461 Cb 0.29 0.00 -0.02 0.00 -1.65 0.00 0.00 28.75 27.37 3kr4 h GLU 461 CO 1.23 0.30 0.08 0.78 0.05 0.00 0.00 179.01 181.45 3kr4 h GLY 462 N 3.70 0.89 1.91 1.06 0.00 -1.91 -1.87 103.07 106.85 3kr4 h GLY 462 Ca -0.03 -0.60 -0.08 0.00 0.00 0.00 0.00 47.33 46.62 3kr4 h GLY 462 CO 0.04 0.55 -0.33 0.07 0.00 0.00 0.00 176.54 176.88 3kr4 h ARG 463 N 0.70 0.10 -0.32 4.80 0.11 -1.95 0.16 114.38 117.99 3kr4 h ARG 463 Ca 0.15 -0.04 0.00 0.00 0.10 0.00 0.00 59.98 60.20 3kr4 h ARG 463 Cb 0.40 -0.01 -0.02 0.00 1.11 0.00 0.00 29.97 31.46 3kr4 h ARG 463 CO 0.01 0.42 0.21 -0.07 0.10 0.00 0.00 179.97 180.64 3kr4 h LEU 464 N 0.09 0.37 -0.33 0.08 3.38 -1.50 0.27 115.31 117.67 3kr4 h LEU 464 Ca 0.01 -0.02 -0.18 0.00 0.09 0.00 0.00 57.88 57.78 3kr4 h LEU 464 Cb 0.63 -0.09 -0.00 0.00 0.09 0.00 0.00 40.66 41.28 3kr4 h LEU 464 CO 0.05 0.29 -0.52 0.71 0.09 0.00 0.00 178.44 179.05 3kr4 h THR 465 N 0.43 1.28 -0.20 0.22 1.35 -0.96 -2.90 112.91 112.13 3kr4 h THR 465 Ca 0.12 -1.71 -0.09 0.00 -0.55 0.00 0.00 66.41 64.18 3kr4 h THR 465 Cb -0.03 1.60 -0.01 0.00 -1.73 0.00 0.00 68.15 67.98 3kr4 h THR 465 CO -0.02 0.56 -0.27 -0.07 -0.25 0.00 0.00 175.52 175.47 3kr4 h LEU 466 N 0.67 0.39 -0.42 3.87 3.38 -0.63 -2.06 115.31 120.51 3kr4 h LEU 466 Ca 0.02 -0.13 0.08 0.00 0.09 0.00 0.00 57.88 57.94 3kr4 h LEU 466 Cb 1.13 -0.11 -0.07 0.00 0.09 0.00 0.00 40.66 41.70 3kr4 h LEU 466 CO 0.12 0.65 -0.05 0.00 0.09 0.00 0.00 178.44 179.25 3kr4 h ALA 467 N 1.38 0.33 -0.07 1.53 0.00 -0.72 0.82 119.26 122.53 3kr4 h ALA 467 Ca 0.05 0.14 -0.15 0.00 0.00 0.00 0.00 54.91 54.95 3kr4 h ALA 467 Cb 0.66 0.26 -0.01 0.00 0.00 0.00 0.00 17.79 18.70 3kr4 h ALA 467 CO 0.05 -0.42 -0.64 -0.44 0.00 0.00 0.00 179.25 177.80 3kr4 h ASP 468 N 0.05 0.30 -0.39 0.00 3.32 -1.50 -2.05 116.42 116.15 3kr4 h ASP 468 Ca 0.20 -0.18 -0.07 0.00 0.02 0.00 0.00 57.03 57.01 3kr4 h ASP 468 Cb 0.31 -0.09 -0.02 0.00 0.22 0.00 0.00 39.33 39.75 3kr4 h ASP 468 CO -0.39 0.86 0.01 0.00 -1.72 0.00 0.00 179.24 178.00 3kr4 h ALA 469 N 1.14 1.14 -0.26 3.45 0.00 -0.88 -2.20 119.26 121.65 3kr4 h ALA 469 Ca -0.01 -0.25 -0.08 0.00 0.00 0.00 0.00 54.91 54.57 3kr4 h ALA 469 Cb 1.16 -0.19 -0.01 0.00 0.00 0.00 0.00 17.79 18.75 3kr4 h ALA 469 CO 0.10 0.56 -0.14 -0.07 0.00 0.00 0.00 179.25 179.70 3kr4 h LEU 470 N 0.72 0.57 -0.48 0.00 3.38 -0.69 0.16 115.31 118.97 3kr4 h LEU 470 Ca 0.14 -0.41 0.07 0.00 0.09 0.00 0.00 57.88 57.77 3kr4 h LEU 470 Cb 0.42 -0.16 -0.06 0.00 0.09 0.00 0.00 40.66 40.96 3kr4 h LEU 470 CO 0.02 0.86 0.16 0.58 0.09 0.00 0.00 178.44 180.14 3kr4 h VAL 471 N 0.29 0.82 -0.30 1.22 2.07 -1.34 0.44 116.25 119.45 3kr4 h VAL 471 Ca 0.06 -0.11 -0.00 0.00 0.82 0.00 0.00 66.70 67.46 3kr4 h VAL 471 Cb 0.65 0.47 -0.01 0.00 -1.52 0.00 0.00 31.29 30.87 3kr4 h VAL 471 CO 0.04 0.06 0.17 0.22 0.02 0.00 0.00 177.57 178.08 3kr4 h TYR 472 N 0.32 0.40 -0.27 1.57 3.20 -1.29 -1.99 116.97 118.91 3kr4 h TYR 472 Ca 0.23 -0.01 0.02 0.00 3.14 0.00 0.00 58.73 62.11 3kr4 h TYR 472 Cb 0.25 -0.13 -0.02 0.00 1.54 0.00 0.00 36.73 38.37 3kr4 h TYR 472 CO -0.17 0.32 0.14 0.00 -1.64 0.00 0.00 178.16 176.81 3kr4 h ALA 473 N 1.05 0.33 -0.58 1.82 0.00 -0.23 -2.90 119.26 118.75 3kr4 h ALA 473 Ca 0.11 0.01 -0.02 0.00 0.00 0.00 0.00 54.91 55.00 3kr4 h ALA 473 Cb 0.04 -0.05 -0.03 0.00 0.00 0.00 0.00 17.79 17.76 3kr4 h ALA 473 CO -0.02 -0.25 0.26 1.49 0.00 0.00 0.00 179.25 180.73 3kr4 h GLU 474 N 0.29 0.82 -0.03 0.00 4.81 -0.77 -0.83 114.58 118.87 3kr4 h GLU 474 Ca 0.11 -0.11 0.01 0.00 -0.13 0.00 0.00 59.36 59.24 3kr4 h GLU 474 Cb 0.03 -0.15 -0.00 0.00 0.63 0.00 0.00 28.75 29.26 3kr4 h GLU 474 CO -0.08 0.65 0.09 0.87 -0.73 0.00 0.00 179.01 179.81 3kr4 h LYS 475 N 0.81 0.00 0.00 1.92 1.57 -1.15 -1.34 116.57 118.38 3kr4 h LYS 475 Ca 0.20 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.98 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 -2.01 2.94 3.38 -1.07 -3.47 115.31 115.08 3kr4 h LEU 476 Ca 0.01 0.00 -0.14 0.00 0.09 0.00 0.00 57.88 57.84 3kr4 h LEU 476 Cb 0.20 0.00 0.08 0.00 0.09 0.00 0.00 40.66 41.03 3kr4 h LEU 476 CO -0.00 0.00 -0.36 0.61 0.09 0.00 0.00 178.44 178.78 3kr4 n GLY 477 N 0.16 0.05 3.96 0.83 0.00 -0.50 -5.06 105.19 104.63 3kr4 n GLY 477 Ca 0.02 -0.15 -0.22 0.00 0.00 0.00 0.00 46.02 45.66 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 -3.17 3.18 -0.01 1.61 -7.23 -1.26 -4.93 120.40 108.59 3kr4 s VAL 478 Ca 0.04 -0.54 -0.05 0.00 -1.81 0.00 0.00 61.98 59.61 3kr4 s VAL 478 Cb -0.01 -3.20 -0.29 0.00 0.56 0.00 0.00 36.38 33.45 3kr4 s VAL 478 CO 0.33 -0.15 0.81 0.44 -0.31 0.00 0.00 175.10 176.23 3kr4 h ASP 479 N 0.14 0.46 -4.16 4.85 3.32 -0.21 -3.47 116.42 117.35 3kr4 h ASP 479 Ca -0.44 -0.65 -0.40 0.00 0.02 0.00 0.00 57.03 55.56 3kr4 h ASP 479 Cb 1.28 -0.15 -0.27 0.00 0.22 0.00 0.00 39.33 40.40 3kr4 h ASP 479 CO 0.55 1.54 -0.78 -0.31 -1.72 0.00 0.00 179.24 178.52 3kr4 s TYR 480 N -2.61 0.92 -0.16 4.55 2.02 -1.09 -4.01 117.35 116.97 3kr4 s TYR 480 Ca -0.11 -0.22 -0.00 0.00 -0.37 0.00 0.00 57.07 56.36 3kr4 s TYR 480 Cb 0.06 -0.58 -0.00 0.00 -0.40 0.00 0.00 41.96 41.04 3kr4 s TYR 480 CO 0.86 -0.01 -0.14 0.42 -1.57 0.00 0.00 175.55 175.11 3kr4 s ILE 481 N -0.43 2.79 -0.17 2.71 1.01 -0.20 -1.51 121.20 125.41 3kr4 s ILE 481 Ca 0.02 -0.73 0.01 0.00 0.00 0.00 0.00 60.65 59.95 3kr4 s ILE 481 Cb -0.05 -2.19 0.02 0.00 0.01 0.00 0.00 42.46 40.25 3kr4 s ILE 481 CO -0.00 0.51 -0.16 -0.69 0.00 0.00 0.00 174.94 174.59 3kr4 s VAL 482 N 0.84 1.79 0.06 2.92 1.01 -0.53 -1.37 120.40 125.11 3kr4 s VAL 482 Ca -0.04 -0.80 0.02 0.00 0.00 0.00 0.00 61.98 61.16 3kr4 s VAL 482 Cb -0.15 -1.66 -0.04 0.00 0.00 0.00 0.00 36.38 34.53 3kr4 s VAL 482 CO -0.00 0.47 0.11 1.51 0.00 0.00 0.00 175.10 177.19 3kr4 s ASP 483 N 1.39 5.75 -0.04 3.32 1.47 -0.36 -0.76 116.67 127.45 3kr4 s ASP 483 Ca 0.04 0.09 0.02 0.00 1.18 0.00 0.00 52.55 53.88 3kr4 s ASP 483 Cb -0.13 -1.63 0.01 0.00 -0.34 0.00 0.00 42.92 40.83 3kr4 s ASP 483 CO -0.11 0.20 -0.08 -0.51 0.68 0.00 0.00 175.17 175.34 3kr4 s ILE 484 N -1.37 0.74 -0.28 2.11 2.07 0.25 -0.51 121.20 124.22 3kr4 s ILE 484 Ca 0.29 -0.30 -0.21 0.00 -1.41 0.00 0.00 60.65 59.03 3kr4 s ILE 484 Cb -0.12 -0.69 0.09 0.00 0.13 0.00 0.00 42.46 41.86 3kr4 s ILE 484 CO 0.21 0.25 0.76 0.00 -1.91 0.00 0.00 174.94 174.26 3kr4 s ALA 485 N 0.48 -1.88 -1.34 1.50 0.00 -0.74 -1.50 121.76 118.28 3kr4 s ALA 485 Ca -0.07 2.18 -0.15 0.00 0.00 0.00 0.00 51.96 53.92 3kr4 s ALA 485 Cb -0.11 -1.35 -0.00 0.00 0.00 0.00 0.00 23.12 21.66 3kr4 s ALA 485 CO 0.01 -0.35 2.21 0.25 0.00 0.00 0.00 175.76 177.88 3kr4 n THR 486 N 3.36 3.20 -0.07 0.00 -2.24 -1.26 -0.23 114.28 117.04 3kr4 n THR 486 Ca -0.17 -2.73 -0.22 0.00 -2.27 0.00 0.00 64.05 58.66 3kr4 n THR 486 Cb 0.57 -2.56 -0.12 0.00 -2.10 0.00 0.00 70.33 66.12 3kr4 n THR 486 CO 0.00 0.00 0.00 -0.11 -0.57 0.00 0.00 175.07 174.39 3kr4 n LEU 487 N 6.21 2.15 -4.01 3.22 7.94 -1.26 -4.72 117.00 126.53 3kr4 n LEU 487 Ca 0.53 0.34 -0.23 0.00 -1.11 0.00 0.00 56.01 55.53 3kr4 n LEU 487 Cb 0.38 -1.02 -0.16 0.00 0.53 0.00 0.00 43.42 43.16 3kr4 n LEU 487 CO 0.92 0.50 -0.46 0.42 -1.11 0.00 0.00 177.39 177.66 3kr4 s THR 488 N -2.44 1.00 0.56 1.96 -4.23 -1.26 -4.95 115.64 106.28 3kr4 s THR 488 Ca -0.27 -0.43 0.31 0.00 -1.18 0.00 0.00 61.69 60.12 3kr4 s THR 488 Cb 0.07 -0.91 0.35 0.00 1.34 0.00 0.00 72.50 73.35 3kr4 s THR 488 CO 0.65 0.32 2.23 1.23 -0.54 0.00 0.00 174.62 178.51 3kr4 h GLY 489 N 6.78 0.00 1.63 3.99 0.00 -1.94 -2.53 103.07 110.99 3kr4 h GLY 489 Ca -0.33 0.00 0.04 0.00 0.00 0.00 0.00 47.33 47.04 3kr4 h GLY 489 CO 0.48 0.00 0.15 0.00 0.00 0.00 0.00 176.54 177.17 3kr4 h ALA 490 N 1.98 1.67 -0.90 3.60 0.00 -1.96 -2.39 119.26 121.26 3kr4 h ALA 490 Ca -0.00 -0.00 0.22 0.00 0.00 0.00 0.00 54.91 55.12 3kr4 h ALA 490 Cb 0.07 0.01 -0.06 0.00 0.00 0.00 0.00 17.79 17.80 3kr4 h ALA 490 CO 0.00 -0.21 0.61 0.52 0.00 0.00 0.00 179.25 180.16 3kr4 h MET 491 N 0.00 0.32 0.00 0.00 2.86 -1.84 0.55 114.93 116.82 3kr4 h MET 491 Ca 0.06 -0.02 -0.03 0.00 -2.06 0.00 0.00 59.70 57.65 3kr4 h MET 491 Cb 0.36 -0.07 -0.00 0.00 0.06 0.00 0.00 31.60 31.94 3kr4 h MET 491 CO -0.00 0.21 -0.13 -0.07 1.06 0.00 0.00 176.91 177.98 3kr4 h LEU 492 N 0.33 0.00 0.00 1.22 3.38 -1.64 0.00 115.31 118.60 3kr4 h LEU 492 Ca 0.47 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.44 3kr4 h LEU 492 Cb 1.28 0.00 0.00 0.00 0.09 0.00 0.00 40.66 42.03 3kr4 h LEU 492 CO -0.16 0.13 -0.76 -1.22 0.09 0.00 0.00 178.44 176.52 3kr4 n TYR 493 N -4.04 0.23 -0.03 1.13 4.02 0.14 -3.45 117.16 115.16 3kr4 n TYR 493 Ca -0.02 0.07 -0.04 0.00 -0.01 0.00 0.00 57.90 57.90 3kr4 n TYR 493 Cb 0.22 -0.40 -0.01 0.00 -0.02 0.00 0.00 39.34 39.13 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 -1.82 1.04 -0.01 7.72 3.41 -0.93 -4.84 113.62 118.20 3kr4 n SER 494 Ca 0.04 0.17 0.10 0.00 -0.26 0.00 0.00 58.87 58.91 3kr4 n SER 494 Cb 0.40 -0.51 -0.16 0.00 -0.26 0.00 0.00 64.21 63.68 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 -3.53 0.00 0.00 1.04 4.77 -0.68 -5.09 117.00 113.51 3kr4 n LEU 495 Ca -0.06 0.00 0.00 0.00 -0.03 0.00 0.00 56.01 55.92 3kr4 n LEU 495 Cb 0.22 0.01 0.00 0.00 -2.33 0.00 0.00 43.42 41.32 3kr4 n LEU 495 CO 0.09 0.01 0.00 0.61 -1.33 0.00 0.00 177.39 176.76 3kr4 n GLY 496 N 1.34 -0.08 0.17 -0.72 0.00 -0.10 -4.32 105.19 101.49 3kr4 n GLY 496 Ca -0.04 -1.39 0.11 0.00 0.00 0.00 0.00 46.02 44.70 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 -0.09 2.61 -2.24 -1.26 -4.28 114.28 109.02 3kr4 n THR 497 Ca 0.00 -0.09 -0.23 0.00 -2.27 0.00 0.00 64.05 61.46 3kr4 n THR 497 Cb 0.00 0.93 -0.12 0.00 -2.10 0.00 0.00 70.33 69.05 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 -0.99 1.96 -4.49 3.42 7.64 -1.26 -4.32 113.62 115.58 3kr4 n SER 498 Ca 0.06 0.28 -0.33 0.00 1.01 0.00 0.00 58.87 59.89 3kr4 n SER 498 Cb 0.37 -0.83 -0.13 0.00 -1.01 0.00 0.00 64.21 62.62 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 -2.47 2.88 0.61 1.43 4.12 -1.26 -4.61 117.35 118.06 3kr4 s TYR 499 Ca -0.31 -0.26 -0.12 0.00 0.02 0.00 0.00 57.07 56.40 3kr4 s TYR 499 Cb 0.09 -1.79 -0.04 0.00 -1.52 0.00 0.00 41.96 38.70 3kr4 s TYR 499 CO 0.60 0.07 1.03 0.00 0.02 0.00 0.00 175.55 177.27 3kr4 s ALA 500 N -0.20 3.05 -0.07 3.71 0.00 -0.71 -4.57 121.76 122.97 3kr4 s ALA 500 Ca 0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 51.96 51.89 3kr4 s ALA 500 Cb -0.13 -3.10 -0.04 0.00 0.00 0.00 0.00 23.12 19.85 3kr4 s ALA 500 CO 0.03 -0.69 0.16 0.20 0.00 0.00 0.00 175.76 175.46 3kr4 s GLY 501 N -3.99 2.17 -0.02 0.00 0.00 -1.03 -0.92 107.32 103.52 3kr4 s GLY 501 Ca 0.56 -0.69 0.06 0.00 0.00 0.00 0.00 44.72 44.65 3kr4 s GLY 501 CO 0.51 -0.50 -0.22 0.54 0.00 0.00 0.00 173.10 173.44 3kr4 s VAL 502 N -1.17 1.74 0.07 1.40 0.11 -0.68 -0.71 120.40 121.16 3kr4 s VAL 502 Ca 0.21 -0.93 0.04 0.00 -2.93 0.00 0.00 61.98 58.37 3kr4 s VAL 502 Cb -0.12 -1.45 -0.03 0.00 -1.53 0.00 0.00 36.38 33.25 3kr4 s VAL 502 CO 0.11 0.49 -0.11 -0.36 -3.33 0.00 0.00 175.10 171.90 3kr4 s PHE 503 N -0.42 1.01 0.06 1.54 0.08 -0.18 -1.22 117.98 118.85 3kr4 s PHE 503 Ca 0.06 -0.54 -0.27 0.00 0.12 0.00 0.00 56.93 56.29 3kr4 s PHE 503 Cb -0.09 -0.57 0.10 0.00 -0.57 0.00 0.00 43.02 41.88 3kr4 s PHE 503 CO -0.00 -0.00 1.17 0.20 -0.10 0.00 0.00 175.22 176.48 3kr4 s GLY 504 N -1.96 -0.22 0.00 4.36 0.00 -1.26 -0.09 107.32 108.15 3kr4 s GLY 504 Ca -0.02 0.25 0.15 0.00 0.00 0.00 0.00 44.72 45.10 3kr4 s GLY 504 CO 0.01 1.54 1.31 1.16 0.00 0.00 0.00 173.10 177.13 3kr4 n ASN 505 N -0.73 3.17 -3.48 1.64 0.23 -0.53 -4.80 115.26 110.76 3kr4 n ASN 505 Ca -0.05 -1.96 -0.10 0.00 -0.53 0.00 0.00 54.58 51.94 3kr4 n ASN 505 Cb 0.61 -0.29 -0.09 0.00 -2.08 0.00 0.00 39.78 37.93 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 -1.03 0.24 0.27 0.53 3.84 -1.26 -4.87 114.94 112.66 3kr4 s ASN 506 Ca 0.30 0.42 -0.00 0.00 0.21 0.00 0.00 52.86 53.79 3kr4 s ASN 506 Cb 0.16 1.05 0.39 0.00 -0.55 0.00 0.00 41.25 42.31 3kr4 s ASN 506 CO 0.21 -0.28 1.76 1.05 -2.79 0.00 0.00 177.10 177.06 3kr4 h GLU 507 N 8.21 0.68 -0.57 0.43 -0.00 -1.96 -1.55 114.58 119.81 3kr4 h GLU 507 Ca -0.18 -0.19 -0.02 0.00 -0.00 0.00 0.00 59.36 58.97 3kr4 h GLU 507 Cb 1.14 -0.07 -0.03 0.00 -0.00 0.00 0.00 28.75 29.79 3kr4 h GLU 507 CO 0.22 0.74 0.29 1.05 -0.00 0.00 0.00 179.01 181.31 3kr4 h GLU 508 N 0.63 0.80 -0.20 1.06 -0.00 -1.99 0.47 114.58 115.35 3kr4 h GLU 508 Ca 0.12 -0.11 -0.01 0.00 -0.00 0.00 0.00 59.36 59.36 3kr4 h GLU 508 Cb 0.49 -0.15 -0.01 0.00 -0.00 0.00 0.00 28.75 29.08 3kr4 h GLU 508 CO 0.03 0.64 0.08 1.25 -0.00 0.00 0.00 179.01 181.00 3kr4 h LEU 509 N 0.77 0.27 -0.45 3.06 5.85 -1.91 -1.57 115.31 121.33 3kr4 h LEU 509 Ca 0.20 -0.16 0.08 0.00 0.84 0.00 0.00 57.88 58.84 3kr4 h LEU 509 Cb 0.08 -0.07 -0.07 0.00 0.37 0.00 0.00 40.66 40.97 3kr4 h LEU 509 CO -0.03 0.35 0.03 0.40 -0.34 0.00 0.00 178.44 178.85 3kr4 h ILE 510 N 0.17 0.68 -0.59 4.05 2.04 -1.06 -1.10 117.51 121.70 3kr4 h ILE 510 Ca 0.07 -0.05 0.00 0.00 1.00 0.00 0.00 64.86 65.88 3kr4 h ILE 510 Cb 0.16 0.53 -0.03 0.00 -0.74 0.00 0.00 36.82 36.74 3kr4 h ILE 510 CO -0.01 0.03 0.38 0.78 0.00 0.00 0.00 178.15 179.33 3kr4 h ASN 511 N 0.15 0.69 -0.05 1.72 2.35 -0.72 -0.86 115.58 118.85 3kr4 h ASN 511 Ca 0.22 -0.02 0.02 0.00 -0.55 0.00 0.00 56.30 55.97 3kr4 h ASN 511 Cb 0.32 -0.17 -0.03 0.00 0.05 0.00 0.00 38.32 38.49 3kr4 h ASN 511 CO -0.35 0.51 -0.10 0.11 -1.65 0.00 0.00 177.43 175.96 3kr4 h LYS 512 N 0.81 -0.14 -0.78 0.81 1.57 -0.62 -0.52 116.57 117.71 3kr4 h LYS 512 Ca 0.22 0.01 0.08 0.00 -1.87 0.00 0.00 60.65 59.09 3kr4 h LYS 512 Cb -0.07 0.03 -0.07 0.00 0.08 0.00 0.00 32.23 32.21 3kr4 h LYS 512 CO -0.04 -0.09 0.44 0.82 -0.57 0.00 0.00 179.45 180.00 3kr4 h ILE 513 N -0.14 0.92 -0.18 1.86 1.08 -0.76 -0.36 117.51 119.92 3kr4 h ILE 513 Ca 0.06 -0.26 -0.12 0.00 -0.39 0.00 0.00 64.86 64.15 3kr4 h ILE 513 Cb 0.22 0.10 -0.01 0.00 -3.07 0.00 0.00 36.82 34.06 3kr4 h ILE 513 CO -0.14 0.14 -0.40 -0.07 -0.69 0.00 0.00 178.15 176.99 3kr4 h LEU 514 N 0.75 0.44 -0.37 1.44 3.38 -0.93 0.13 115.31 120.15 3kr4 h LEU 514 Ca 0.37 -0.19 -0.11 0.00 0.09 0.00 0.00 57.88 58.04 3kr4 h LEU 514 Cb 0.31 -0.12 -0.01 0.00 0.09 0.00 0.00 40.66 40.93 3kr4 h LEU 514 CO -0.23 0.80 -0.19 -0.61 0.09 0.00 0.00 178.44 178.30 3kr4 h GLN 515 N 0.35 0.78 -0.46 1.13 5.75 -0.72 -1.17 115.11 120.77 3kr4 h GLN 515 Ca 0.03 -0.34 -0.02 0.00 -0.15 0.00 0.00 58.65 58.17 3kr4 h GLN 515 Cb 0.86 -0.02 -0.02 0.00 1.07 0.00 0.00 27.48 29.36 3kr4 h GLN 515 CO 0.07 0.97 0.22 0.77 -2.65 0.00 0.00 178.83 178.20 3kr4 h SER 516 N 0.57 0.58 -0.50 -0.69 0.02 -0.57 -0.72 113.55 112.25 3kr4 h SER 516 Ca 0.08 -0.05 -0.01 0.00 -0.84 0.00 0.00 61.79 60.97 3kr4 h SER 516 Cb 0.73 -0.15 -0.02 0.00 0.14 0.00 0.00 62.40 63.10 3kr4 h SER 516 CO 0.06 0.50 0.28 -1.28 -1.14 0.00 0.00 176.83 175.25 3kr4 h SER 517 N 0.65 0.62 -0.04 3.07 0.87 -0.51 -0.49 113.55 117.71 3kr4 h SER 517 Ca 0.16 -0.08 0.01 0.00 -1.23 0.00 0.00 61.79 60.65 3kr4 h SER 517 Cb 0.08 -0.16 -0.01 0.00 -0.44 0.00 0.00 62.40 61.87 3kr4 h SER 517 CO -0.02 0.52 -0.04 0.50 -0.53 0.00 0.00 176.83 177.26 3kr4 h LYS 518 N 0.66 -0.04 0.00 2.24 3.64 -0.10 -1.65 116.57 121.33 3kr4 h LYS 518 Ca 0.18 0.00 -0.12 0.00 -1.27 0.00 0.00 60.65 59.44 3kr4 h LYS 518 Cb 0.03 0.01 -0.02 0.00 -0.41 0.00 0.00 32.23 31.84 3kr4 h LYS 518 CO -0.03 -0.03 -0.59 1.79 -2.27 0.00 0.00 179.45 178.32 3kr4 h THR 519 N -0.05 1.07 0.00 1.00 1.35 -1.10 -3.07 112.91 112.12 3kr4 h THR 519 Ca 0.03 -2.35 0.00 0.00 -0.55 0.00 0.00 66.41 63.54 3kr4 h THR 519 Cb 0.09 2.42 0.00 0.00 -1.73 0.00 0.00 68.15 68.93 3kr4 h THR 519 CO -0.07 0.58 -0.31 -1.54 -0.25 0.00 0.00 175.52 173.93 3kr4 n SER 520 N -3.33 0.67 -2.19 5.36 3.41 -0.20 -4.87 113.62 112.47 3kr4 n SER 520 Ca 0.01 0.30 -0.21 0.00 -0.26 0.00 0.00 58.87 58.72 3kr4 n SER 520 Cb 0.73 -0.27 -0.03 0.00 -0.26 0.00 0.00 64.21 64.39 3kr4 n SER 520 CO 0.00 0.00 0.00 0.59 -0.16 0.00 0.00 175.04 175.47 3kr4 n ASN 521 N -2.07 -5.78 -4.33 4.04 3.02 -0.63 -4.87 115.26 104.64 3kr4 n ASN 521 Ca 0.05 0.12 -0.40 0.00 -0.03 0.00 0.00 54.58 54.32 3kr4 n ASN 521 Cb 0.42 -4.89 -0.11 0.00 -0.61 0.00 0.00 39.78 34.59 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 -4.71 2.73 0.15 3.52 2.02 -1.14 -4.91 118.70 116.35 3kr4 s GLU 522 Ca 0.00 -1.21 -0.30 0.00 0.02 0.00 0.00 54.97 53.48 3kr4 s GLU 522 Cb 0.00 -3.71 -0.07 0.00 0.10 0.00 0.00 34.13 30.45 3kr4 s GLU 522 CO 0.00 -0.77 1.09 -1.25 0.02 0.00 0.00 175.26 174.34 3kr4 s PRO 523 N 1.49 4.59 0.03 0.39 0.04 -1.26 -4.50 135.00 135.79 3kr4 s PRO 523 Ca 0.02 1.67 0.02 0.00 0.04 0.00 0.00 61.00 62.75 3kr4 s PRO 523 Cb -0.20 -3.31 -0.02 0.00 0.04 0.00 0.00 34.50 31.01 3kr4 s PRO 523 CO 0.05 0.05 -0.07 0.08 0.04 0.00 0.00 177.00 177.15 3kr4 s VAL 524 N -0.01 0.53 -0.03 -0.36 1.01 -1.26 -1.74 120.40 118.54 3kr4 s VAL 524 Ca 0.50 -0.94 0.03 0.00 0.00 0.00 0.00 61.98 61.56 3kr4 s VAL 524 Cb -0.28 -0.57 0.00 0.00 0.00 0.00 0.00 36.38 35.53 3kr4 s VAL 524 CO 0.33 -0.30 -0.10 0.86 0.00 0.00 0.00 175.10 175.90 3kr4 s TRP 525 N -1.18 1.03 -0.01 5.22 -0.11 -0.10 -4.90 118.94 118.90 3kr4 s TRP 525 Ca -0.08 -0.27 -0.30 0.00 1.22 0.00 0.00 56.10 56.67 3kr4 s TRP 525 Cb -0.09 -0.74 -0.05 0.00 -1.50 0.00 0.00 33.47 31.10 3kr4 s TRP 525 CO 0.00 -0.11 1.29 -0.46 -4.62 0.00 0.00 176.95 173.05 3kr4 s TRP 526 N 0.22 3.08 0.09 5.86 -0.00 -1.26 -1.68 118.94 125.25 3kr4 s TRP 526 Ca -0.04 1.05 0.09 0.00 -0.00 0.00 0.00 56.10 57.19 3kr4 s TRP 526 Cb -0.09 -3.53 -0.03 0.00 -0.00 0.00 0.00 33.47 29.81 3kr4 s TRP 526 CO 0.01 -1.83 -0.22 -0.51 -0.00 0.00 0.00 176.95 174.40 3kr4 s LEU 527 N 2.09 2.27 0.44 5.86 1.43 -0.35 -4.90 118.68 125.51 3kr4 s LEU 527 Ca 0.60 -0.66 -0.11 0.00 -1.03 0.00 0.00 54.13 52.93 3kr4 s LEU 527 Cb -0.29 -0.97 -0.06 0.00 0.03 0.00 0.00 46.19 44.90 3kr4 s LEU 527 CO 0.25 0.11 0.81 -2.16 0.23 0.00 0.00 176.35 175.59 3kr4 s PRO 528 N -1.76 3.76 -0.44 1.29 0.04 -1.26 -4.37 135.00 132.26 3kr4 s PRO 528 Ca 0.08 0.51 -0.12 0.00 0.04 0.00 0.00 61.00 61.51 3kr4 s PRO 528 Cb -0.10 -2.34 0.07 0.00 0.04 0.00 0.00 34.50 32.17 3kr4 s PRO 528 CO 0.04 -0.11 0.32 0.42 0.04 0.00 0.00 177.00 177.70 3kr4 s ILE 529 N -2.49 4.68 -0.53 0.56 1.01 -1.26 -4.82 121.20 118.35 3kr4 s ILE 529 Ca 0.52 -1.23 -0.21 0.00 0.00 0.00 0.00 60.65 59.73 3kr4 s ILE 529 Cb -0.10 -3.82 0.05 0.00 0.01 0.00 0.00 42.46 38.60 3kr4 s ILE 529 CO 0.34 -0.52 0.75 -0.63 0.00 0.00 0.00 174.94 174.87 3kr4 s ILE 530 N 1.52 4.69 0.43 2.92 1.01 -1.26 -4.92 121.20 125.59 3kr4 s ILE 530 Ca 0.03 -0.23 0.26 0.00 0.00 0.00 0.00 60.65 60.72 3kr4 s ILE 530 Cb -0.23 -4.40 0.29 0.00 0.01 0.00 0.00 42.46 38.13 3kr4 s ILE 530 CO 0.04 -0.94 2.08 0.78 0.00 0.00 0.00 174.94 176.91 3kr4 h ASN 531 N 9.12 0.00 -0.93 3.58 2.35 -1.99 -1.49 115.58 126.21 3kr4 h ASN 531 Ca -0.27 0.00 0.27 0.00 -0.55 0.00 0.00 56.30 55.75 3kr4 h ASN 531 Cb 1.09 0.00 -0.04 0.00 0.05 0.00 0.00 38.32 39.42 3kr4 h ASN 531 CO 1.02 0.11 0.72 -0.08 -1.65 0.00 0.00 177.43 177.55 3kr4 h GLU 532 N 0.00 0.00 0.00 0.81 4.81 -2.05 -0.53 114.58 117.62 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 0.30 0.00 0.00 0.00 0.63 0.00 0.00 28.75 29.68 3kr4 h GLU 532 CO 0.01 0.00 -0.27 0.66 -0.73 0.00 0.00 179.01 178.68 3kr4 n TYR 533 N -4.09 0.40 -0.27 0.92 0.53 -0.56 -4.20 117.16 109.88 3kr4 n TYR 533 Ca 0.19 0.12 0.15 0.00 -1.02 0.00 0.00 57.90 57.34 3kr4 n TYR 533 Cb 1.04 -0.61 0.42 0.00 -1.03 0.00 0.00 39.34 39.16 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 0.58 0.00 -0.72 9.65 -1.23 -1.82 114.38 120.83 3kr4 h ARG 534 Ca 0.00 -0.03 -0.02 0.00 -1.10 0.00 0.00 59.98 58.83 3kr4 h ARG 534 Cb 0.63 -0.13 -0.00 0.00 -1.39 0.00 0.00 29.97 29.08 3kr4 h ARG 534 CO 0.00 0.38 -0.07 0.00 2.80 0.00 0.00 179.97 183.08 3kr4 h ALA 535 N 1.61 1.49 0.00 2.80 0.00 -1.77 -1.26 119.26 122.13 3kr4 h ALA 535 Ca 0.47 -0.07 0.00 0.00 0.00 0.00 0.00 54.91 55.32 3kr4 h ALA 535 Cb 0.91 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.69 3kr4 h ALA 535 CO -0.22 0.09 0.00 0.25 0.00 0.00 0.00 179.25 179.37 3kr4 n THR 536 N -3.89 1.00 0.89 0.00 -2.24 -0.68 -1.52 114.28 107.84 3kr4 n THR 536 Ca -0.02 0.36 0.11 0.00 -2.27 0.00 0.00 64.05 62.23 3kr4 n THR 536 Cb 0.17 -1.28 0.30 0.00 -2.10 0.00 0.00 70.33 67.41 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 -2.04 2.45 -4.60 3.22 4.77 -0.47 -4.40 117.00 115.93 3kr4 n LEU 537 Ca 0.01 -1.01 -0.43 0.00 -0.03 0.00 0.00 56.01 54.56 3kr4 n LEU 537 Cb 0.16 -0.14 -0.03 0.00 -2.33 0.00 0.00 43.42 41.08 3kr4 n LEU 537 CO 0.15 0.50 1.46 0.20 -1.33 0.00 0.00 177.39 178.37 3kr4 s ASN 538 N -1.61 6.02 0.25 -1.43 0.01 -0.57 -0.16 114.94 117.44 3kr4 s ASN 538 Ca 0.35 1.20 -0.26 0.00 -0.71 0.00 0.00 52.86 53.44 3kr4 s ASN 538 Cb 0.20 -2.53 -0.09 0.00 0.41 0.00 0.00 41.25 39.24 3kr4 s ASN 538 CO 0.29 -1.63 0.87 -0.55 -1.51 0.00 0.00 177.10 174.58 3kr4 s SER 539 N 5.51 7.41 0.44 -1.22 0.15 -1.26 -4.78 113.70 119.94 3kr4 s SER 539 Ca 0.75 1.77 0.11 0.00 0.70 0.00 0.00 55.95 59.28 3kr4 s SER 539 Cb -0.20 -2.55 0.98 0.00 -1.71 0.00 0.00 66.02 62.54 3kr4 s SER 539 CO 0.33 0.08 2.04 0.50 1.20 0.00 0.00 173.24 177.39 3kr4 h LYS 540 N 3.76 0.41 0.00 5.44 1.63 -1.97 -3.39 116.57 122.45 3kr4 h LYS 540 Ca -0.46 -0.02 -0.12 0.00 -0.85 0.00 0.00 60.65 59.19 3kr4 h LYS 540 Cb 1.20 -0.09 -0.02 0.00 -0.60 0.00 0.00 32.23 32.72 3kr4 h LYS 540 CO 0.66 0.27 -1.42 0.66 -3.45 0.00 0.00 179.45 176.18 3kr4 n TYR 541 N -4.48 0.00 -2.36 1.91 4.01 -1.26 -5.07 117.16 109.91 3kr4 n TYR 541 Ca 0.05 0.00 -0.25 0.00 -0.16 0.00 0.00 57.90 57.54 3kr4 n TYR 541 Cb 0.18 -0.27 0.11 0.00 -0.31 0.00 0.00 39.34 39.06 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 -2.14 3.27 0.31 -0.72 0.00 -1.26 -5.00 121.76 116.22 3kr4 s ALA 542 Ca -0.10 -1.43 0.01 0.00 0.00 0.00 0.00 51.96 50.44 3kr4 s ALA 542 Cb 0.04 -2.30 0.51 0.00 0.00 0.00 0.00 23.12 21.37 3kr4 s ALA 542 CO 0.14 -1.61 1.88 -0.44 0.00 0.00 0.00 175.76 175.73 3kr4 h ASP 543 N -0.76 0.67 -4.91 0.00 3.32 -1.69 -3.38 116.42 109.66 3kr4 h ASP 543 Ca -0.40 -0.10 -0.08 0.00 0.02 0.00 0.00 57.03 56.47 3kr4 h ASP 543 Cb 1.27 -0.17 -0.20 0.00 0.22 0.00 0.00 39.33 40.45 3kr4 h ASP 543 CO 0.44 0.65 0.02 -0.51 -1.72 0.00 0.00 179.24 178.12 3kr4 s ILE 544 N -5.23 0.02 0.27 0.35 2.07 -0.93 -4.42 121.20 113.32 3kr4 s ILE 544 Ca -0.09 -0.15 -0.18 0.00 -1.41 0.00 0.00 60.65 58.81 3kr4 s ILE 544 Cb 0.16 -0.86 -0.09 0.00 0.13 0.00 0.00 42.46 41.80 3kr4 s ILE 544 CO 0.78 -0.08 0.74 0.20 -1.91 0.00 0.00 174.94 174.67 3kr4 s ASN 545 N -1.12 6.97 0.14 4.50 0.01 0.77 -1.51 114.94 124.70 3kr4 s ASN 545 Ca -0.11 1.40 -0.13 0.00 -0.71 0.00 0.00 52.86 53.30 3kr4 s ASN 545 Cb -0.02 -2.41 -0.00 0.00 0.41 0.00 0.00 41.25 39.22 3kr4 s ASN 545 CO 0.07 -0.07 1.58 -0.61 -1.51 0.00 0.00 177.10 176.57 3kr4 h GLN 546 N 2.96 0.79 -5.27 -0.60 4.15 -1.44 -3.46 115.11 112.24 3kr4 h GLN 546 Ca -0.48 -0.26 -0.41 0.00 0.77 0.00 0.00 58.65 58.28 3kr4 h GLN 546 Cb 1.19 -0.07 -0.14 0.00 0.21 0.00 0.00 27.48 28.66 3kr4 h GLN 546 CO 0.65 0.86 -0.69 0.96 -1.93 0.00 0.00 178.83 178.68 3kr4 s ILE 547 N -4.99 1.34 0.39 2.39 -4.36 -1.26 -4.94 121.20 109.75 3kr4 s ILE 547 Ca -0.13 -2.09 -0.22 0.00 -0.26 0.00 0.00 60.65 57.95 3kr4 s ILE 547 Cb 0.11 -2.21 -0.10 0.00 1.25 0.00 0.00 42.46 41.50 3kr4 s ILE 547 CO 0.81 -0.46 0.93 -0.55 0.24 0.00 0.00 174.94 175.91 3kr4 s SER 548 N -3.31 7.05 -0.09 4.36 0.15 -1.26 -4.77 113.70 115.83 3kr4 s SER 548 Ca 0.25 1.70 -0.15 0.00 0.70 0.00 0.00 55.95 58.45 3kr4 s SER 548 Cb 0.03 -2.54 -0.28 0.00 -1.71 0.00 0.00 66.02 61.52 3kr4 s SER 548 CO 0.07 -0.25 0.60 0.77 1.20 0.00 0.00 173.24 175.63 3kr4 h SER 549 N 2.34 0.43 0.02 5.45 4.64 -2.01 -3.44 113.55 120.98 3kr4 h SER 549 Ca -0.48 -0.88 -0.00 0.00 -0.47 0.00 0.00 61.79 59.96 3kr4 h SER 549 Cb 1.18 -0.14 0.00 0.00 -0.31 0.00 0.00 62.40 63.13 3kr4 h SER 549 CO 0.63 1.64 -0.01 0.77 -0.87 0.00 0.00 176.83 178.98 3kr4 h SER 550 N -0.23 -0.03 -2.72 4.97 4.64 -1.94 -3.46 113.55 114.79 3kr4 h SER 550 Ca -0.30 -0.30 -0.54 0.00 -0.47 0.00 0.00 61.79 60.18 3kr4 h SER 550 Cb 1.82 0.01 0.02 0.00 -0.31 0.00 0.00 62.40 63.93 3kr4 h SER 550 CO 0.09 0.61 0.98 -0.69 -0.87 0.00 0.00 176.83 176.95 3kr4 s VAL 551 N -1.91 3.19 -0.92 0.95 1.01 -1.26 -4.88 120.40 116.58 3kr4 s VAL 551 Ca -0.06 0.60 0.27 0.00 0.00 0.00 0.00 61.98 62.79 3kr4 s VAL 551 Cb -0.01 -3.39 0.17 0.00 0.00 0.00 0.00 36.38 33.15 3kr4 s VAL 551 CO 0.23 -0.01 1.71 0.29 0.00 0.00 0.00 175.10 177.32 3kr4 n LYS 552 N 5.67 0.08 -1.30 2.72 5.02 -1.26 -4.56 118.16 124.53 3kr4 n LYS 552 Ca 0.15 0.04 -0.42 0.00 -2.02 0.00 0.00 58.31 56.07 3kr4 n LYS 552 Cb 0.41 -1.57 -0.04 0.00 -0.02 0.00 0.00 35.03 33.81 3kr4 n LYS 552 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 3kr4 n ALA 553 N -1.58 4.04 0.21 7.82 0.00 -1.26 -4.74 120.51 125.00 3kr4 n ALA 553 Ca 0.06 -3.44 0.09 0.00 0.00 0.00 0.00 53.44 50.15 3kr4 n ALA 553 Cb 0.36 -3.59 0.39 0.00 0.00 0.00 0.00 19.45 16.62 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 7.27 0.00 -0.47 0.00 4.64 -1.98 -1.82 113.55 121.19 3kr4 h SER 554 Ca 0.47 0.00 -0.11 0.00 -0.47 0.00 0.00 61.79 61.68 3kr4 h SER 554 Cb 0.64 0.00 -0.02 0.00 -0.31 0.00 0.00 62.40 62.71 3kr4 h SER 554 CO 1.93 0.27 -0.14 0.28 -0.87 0.00 0.00 176.83 178.29 3kr4 h SER 555 N 0.00 0.96 -0.28 4.97 0.02 -1.94 0.54 113.55 117.82 3kr4 h SER 555 Ca -0.00 -0.32 -0.14 0.00 -0.84 0.00 0.00 61.79 60.48 3kr4 h SER 555 Cb 0.83 -0.26 -0.00 0.00 0.14 0.00 0.00 62.40 63.11 3kr4 h SER 555 CO 0.03 1.09 -0.37 0.40 -1.14 0.00 0.00 176.83 176.85 3kr4 h ILE 556 N 0.85 1.30 -0.69 3.27 2.04 -1.78 -2.39 117.51 120.12 3kr4 h ILE 556 Ca 0.13 -1.56 -0.03 0.00 1.00 0.00 0.00 64.86 64.40 3kr4 h ILE 556 Cb 0.69 1.64 -0.03 0.00 -0.74 0.00 0.00 36.82 38.38 3kr4 h ILE 556 CO 0.05 0.50 0.33 0.58 0.00 0.00 0.00 178.15 179.61 3kr4 h VAL 557 N 0.48 1.23 -0.82 1.67 2.07 -1.19 -0.56 116.25 119.13 3kr4 h VAL 557 Ca 0.03 -0.65 -0.02 0.00 0.82 0.00 0.00 66.70 66.88 3kr4 h VAL 557 Cb 0.96 0.39 -0.04 0.00 -1.52 0.00 0.00 31.29 31.08 3kr4 h VAL 557 CO 0.09 0.27 0.42 0.00 0.02 0.00 0.00 177.57 178.36 3kr4 h ALA 558 N 1.15 1.06 -0.68 1.67 0.00 -0.90 -1.14 119.26 120.42 3kr4 h ALA 558 Ca 0.24 -0.15 -0.02 0.00 0.00 0.00 0.00 54.91 54.98 3kr4 h ALA 558 Cb 0.12 -0.33 -0.03 0.00 0.00 0.00 0.00 17.79 17.56 3kr4 h ALA 558 CO -0.03 0.60 0.35 0.77 0.00 0.00 0.00 179.25 180.94 3kr4 h SER 559 N 1.16 0.87 -1.00 0.00 0.02 -1.03 -1.06 113.55 112.50 3kr4 h SER 559 Ca 0.28 -0.12 0.03 0.00 -0.84 0.00 0.00 61.79 61.15 3kr4 h SER 559 Cb 0.08 -0.22 -0.05 0.00 0.14 0.00 0.00 62.40 62.35 3kr4 h SER 559 CO -0.04 0.73 0.66 -0.07 -1.14 0.00 0.00 176.83 176.97 3kr4 h LEU 560 N 0.93 1.12 0.03 5.07 3.38 -0.65 -0.79 115.31 124.40 3kr4 h LEU 560 Ca 0.23 -0.02 -0.00 0.00 0.09 0.00 0.00 57.88 58.18 3kr4 h LEU 560 Cb 0.08 -0.27 0.00 0.00 0.09 0.00 0.00 40.66 40.57 3kr4 h LEU 560 CO -0.03 0.78 -0.02 0.15 0.09 0.00 0.00 178.44 179.41 3kr4 h PHE 561 N 1.30 -0.04 -0.72 1.13 3.04 -0.77 -3.16 116.94 117.72 3kr4 h PHE 561 Ca 0.38 -0.00 0.03 0.00 3.98 0.00 0.00 57.97 62.37 3kr4 h PHE 561 Cb -0.07 0.01 -0.05 0.00 2.56 0.00 0.00 35.95 38.41 3kr4 h PHE 561 CO -0.00 0.13 0.45 -0.07 -2.02 0.00 0.00 178.31 176.79 3kr4 h LEU 562 N -0.20 0.73 -1.94 0.59 3.38 -0.99 -1.94 115.31 114.94 3kr4 h LEU 562 Ca -0.00 0.00 0.20 0.00 0.09 0.00 0.00 57.88 58.17 3kr4 h LEU 562 Cb 0.18 -0.15 -0.03 0.00 0.09 0.00 0.00 40.66 40.75 3kr4 h LEU 562 CO 0.01 0.50 0.51 0.50 0.09 0.00 0.00 178.44 180.05 3kr4 h LYS 563 N 0.87 0.05 0.00 1.13 3.64 -1.14 0.17 116.57 121.28 3kr4 h LYS 563 Ca 0.29 -0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.67 3kr4 h LYS 563 Cb 0.04 -0.01 0.00 0.00 -0.41 0.00 0.00 32.23 31.85 3kr4 h LYS 563 CO -0.12 0.03 0.00 0.39 -2.27 0.00 0.00 179.45 177.49 3kr4 n GLU 564 N -4.35 0.02 -0.14 1.90 -0.58 -0.73 -2.75 120.64 114.01 3kr4 n GLU 564 Ca 0.14 0.39 0.07 0.00 -0.42 0.00 0.00 57.16 57.34 3kr4 n GLU 564 Cb 0.75 -1.54 0.14 0.00 -0.57 0.00 0.00 31.44 30.22 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 -1.58 0.38 -4.02 -0.32 3.01 0.58 -4.83 117.46 110.69 3kr4 n PHE 565 Ca 0.02 -0.34 -0.31 0.00 1.01 0.00 0.00 57.45 57.83 3kr4 n PHE 565 Cb 0.09 -0.01 -0.16 0.00 -0.01 0.00 0.00 39.48 39.39 3kr4 n PHE 565 CO 0.00 0.00 0.00 0.08 1.01 0.00 0.00 176.76 177.85 3kr4 s VAL 566 N -1.04 1.73 -0.15 -4.37 1.01 -1.11 -3.91 120.40 112.55 3kr4 s VAL 566 Ca 0.24 -0.99 -0.12 0.00 0.00 0.00 0.00 61.98 61.11 3kr4 s VAL 566 Cb 0.14 -1.74 -0.24 0.00 0.00 0.00 0.00 36.38 34.54 3kr4 s VAL 566 CO 0.18 0.25 0.32 0.00 0.00 0.00 0.00 175.10 175.85 3kr4 n GLN 567 N 4.67 0.70 -2.70 2.72 1.13 -1.26 -4.80 117.38 117.83 3kr4 n GLN 567 Ca -0.16 0.37 -0.05 0.00 -1.94 0.00 0.00 57.00 55.23 3kr4 n GLN 567 Cb 0.47 -1.72 0.10 0.00 0.11 0.00 0.00 30.24 29.20 3kr4 n GLN 567 CO 0.00 0.00 0.00 -1.71 -1.44 0.00 0.00 177.06 173.91 3kr4 n ASN 568 N -3.81 -0.70 -3.89 1.08 5.15 -1.26 -5.09 115.26 106.74 3kr4 n ASN 568 Ca -0.32 -2.35 -0.14 0.00 -0.60 0.00 0.00 54.58 51.17 3kr4 n ASN 568 Cb 0.92 0.43 -0.14 0.00 -0.53 0.00 0.00 39.78 40.46 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 -0.97 0.15 0.09 -0.44 2.01 -1.26 -5.12 115.64 110.11 3kr4 s THR 569 Ca 0.19 -0.06 -0.34 0.00 0.31 0.00 0.00 61.69 61.79 3kr4 s THR 569 Cb 0.41 -0.15 -0.13 0.00 0.01 0.00 0.00 72.50 72.64 3kr4 s THR 569 CO -0.07 0.05 1.69 0.00 -0.69 0.00 0.00 174.62 175.60 3kr4 n ALA 570 N 3.16 1.35 -3.50 7.40 0.00 -1.26 -4.90 120.51 122.76 3kr4 n ALA 570 Ca -0.14 0.39 -0.12 0.00 0.00 0.00 0.00 53.44 53.56 3kr4 n ALA 570 Cb 0.58 -2.42 -0.12 0.00 0.00 0.00 0.00 19.45 17.49 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 1.97 -0.35 0.09 0.00 -0.00 -1.26 -1.03 118.94 118.36 3kr4 s TRP 571 Ca 0.83 0.83 0.04 0.00 -0.00 0.00 0.00 56.10 57.80 3kr4 s TRP 571 Cb -0.66 0.10 -0.03 0.00 -0.00 0.00 0.00 33.47 32.87 3kr4 s TRP 571 CO 0.41 -0.21 -0.10 0.00 -0.00 0.00 0.00 176.95 177.05 3kr4 s ALA 572 N 0.85 1.08 -0.08 5.86 0.00 -0.47 -1.46 121.76 127.55 3kr4 s ALA 572 Ca -0.06 -1.13 -0.01 0.00 0.00 0.00 0.00 51.96 50.75 3kr4 s ALA 572 Cb -0.07 0.01 0.03 0.00 0.00 0.00 0.00 23.12 23.09 3kr4 s ALA 572 CO -0.06 -0.01 -0.01 -1.58 0.00 0.00 0.00 175.76 174.11 3kr4 s HIS 573 N -2.22 0.79 -0.30 0.00 2.46 0.87 -1.23 115.29 115.67 3kr4 s HIS 573 Ca 0.03 -0.28 -0.08 0.00 0.47 0.00 0.00 55.06 55.21 3kr4 s HIS 573 Cb -0.04 -0.87 0.00 0.00 -0.13 0.00 0.00 32.58 31.54 3kr4 s HIS 573 CO 0.00 -0.37 0.11 0.42 -2.47 0.00 0.00 174.74 172.43 3kr4 s ILE 574 N 1.93 4.21 -0.35 0.89 1.01 0.34 -1.01 121.20 128.22 3kr4 s ILE 574 Ca 0.05 -0.58 -0.19 0.00 0.00 0.00 0.00 60.65 59.92 3kr4 s ILE 574 Cb -0.13 -3.16 -0.00 0.00 0.01 0.00 0.00 42.46 39.19 3kr4 s ILE 574 CO -0.06 0.08 0.58 -0.62 0.00 0.00 0.00 174.94 174.93 3kr4 s ASP 575 N 1.54 6.39 -0.10 3.58 -1.08 0.11 -1.78 116.67 125.32 3kr4 s ASP 575 Ca 0.03 0.11 0.14 0.00 -0.52 0.00 0.00 52.55 52.31 3kr4 s ASP 575 Cb -0.17 -2.30 0.38 0.00 -1.46 0.00 0.00 42.92 39.37 3kr4 s ASP 575 CO 0.04 -0.53 1.29 2.30 0.52 0.00 0.00 175.17 178.79 3kr4 n ILE 576 N 5.50 1.74 -0.32 4.11 -5.35 0.69 -2.47 119.36 123.26 3kr4 n ILE 576 Ca -0.03 -1.61 0.16 0.00 -0.27 0.00 0.00 62.75 61.01 3kr4 n ILE 576 Cb 0.49 0.03 0.36 0.00 -1.74 0.00 0.00 39.64 38.78 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 1.42 1.60 0.00 -1.28 0.00 -1.83 -1.77 119.26 117.40 3kr4 h ALA 577 Ca 0.00 0.16 -0.05 0.00 0.00 0.00 0.00 54.91 55.02 3kr4 h ALA 577 Cb 1.09 0.13 -0.01 0.00 0.00 0.00 0.00 17.79 19.00 3kr4 h ALA 577 CO 0.11 -0.37 -0.60 0.78 0.00 0.00 0.00 179.25 179.16 3kr4 h GLY 578 N 0.42 0.00 0.00 0.00 0.00 -1.83 -3.39 103.07 98.27 3kr4 h GLY 578 Ca 0.61 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.94 3kr4 h GLY 578 CO -0.54 0.00 -1.23 1.55 0.00 0.00 0.00 176.54 176.32 3kr4 n VAL 579 N -3.00 0.00 -0.08 4.60 3.14 -0.88 -4.10 118.33 118.01 3kr4 n VAL 579 Ca 0.00 -0.26 -0.14 0.00 -2.96 0.00 0.00 64.34 60.99 3kr4 n VAL 579 Cb 0.64 0.48 -0.05 0.00 -1.06 0.00 0.00 33.84 33.85 3kr4 n VAL 579 CO 0.00 0.00 0.00 -1.28 -6.46 0.00 0.00 176.83 169.09 3kr4 h SER 580 N 0.00 0.77 -3.27 6.55 0.87 -1.53 -3.43 113.55 113.50 3kr4 h SER 580 Ca 0.00 -0.50 -0.62 0.00 -1.23 0.00 0.00 61.79 59.43 3kr4 h SER 580 Cb 0.46 -0.22 -0.16 0.00 -0.44 0.00 0.00 62.40 62.04 3kr4 h SER 580 CO 0.00 1.12 -0.58 0.86 -0.53 0.00 0.00 176.83 177.70 3kr4 s TRP 581 N -4.24 3.22 -0.83 2.24 -0.11 -1.26 -1.27 118.94 116.69 3kr4 s TRP 581 Ca -0.12 0.04 -0.20 0.00 1.22 0.00 0.00 56.10 57.04 3kr4 s TRP 581 Cb 0.08 -2.03 0.10 0.00 -1.50 0.00 0.00 33.47 30.13 3kr4 s TRP 581 CO 0.84 0.17 1.08 1.21 -4.62 0.00 0.00 176.95 175.63 3kr4 s ASN 582 N 0.21 6.44 0.23 5.86 3.84 0.38 -4.89 114.94 127.02 3kr4 s ASN 582 Ca 0.03 -1.61 -0.06 0.00 0.21 0.00 0.00 52.86 51.43 3kr4 s ASN 582 Cb -0.12 -2.41 0.33 0.00 -0.55 0.00 0.00 41.25 38.49 3kr4 s ASN 582 CO 0.01 -1.23 1.82 -0.26 -2.79 0.00 0.00 177.10 174.65 3kr4 h PHE 583 N 9.17 0.81 -0.29 0.43 -1.00 -1.96 -0.44 116.94 123.66 3kr4 h PHE 583 Ca -0.01 0.03 -0.06 0.00 2.81 0.00 0.00 57.97 60.74 3kr4 h PHE 583 Cb 1.04 -0.25 -0.01 0.00 3.61 0.00 0.00 35.95 40.34 3kr4 h PHE 583 CO 1.09 0.37 -0.03 -0.22 -1.61 0.00 0.00 178.31 177.91 3kr4 h LYS 584 N 0.79 0.54 -0.00 1.51 3.11 -1.95 -2.99 116.57 117.58 3kr4 h LYS 584 Ca 0.36 -0.19 0.00 0.00 -2.81 0.00 0.00 60.65 58.01 3kr4 h LYS 584 Cb 0.26 -0.04 0.00 0.00 -1.00 0.00 0.00 32.23 31.45 3kr4 h LYS 584 CO -0.21 0.71 -0.11 0.00 -2.81 0.00 0.00 179.45 177.04 3kr4 n ALA 585 N -2.38 2.64 -3.52 5.00 0.00 -1.09 -4.96 120.51 116.20 3kr4 n ALA 585 Ca -0.03 -0.18 -0.21 0.00 0.00 0.00 0.00 53.44 53.03 3kr4 n ALA 585 Cb 0.29 -1.39 0.08 0.00 0.00 0.00 0.00 19.45 18.43 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 -1.39 -7.23 -3.62 0.00 1.74 -0.19 -5.01 116.66 100.96 3kr4 n ARG 586 Ca 0.09 0.83 -0.10 0.00 -0.77 0.00 0.00 57.85 57.90 3kr4 n ARG 586 Cb 0.31 -5.86 -0.03 0.00 -1.02 0.00 0.00 32.46 25.87 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 -5.84 1.42 0.84 5.56 -2.85 -1.12 -5.03 119.74 112.71 3kr4 s LYS 587 Ca 0.28 -0.71 -0.12 0.00 -1.00 0.00 0.00 55.97 54.43 3kr4 s LYS 587 Cb -0.13 0.57 0.09 0.00 -2.06 0.00 0.00 37.83 36.31 3kr4 s LYS 587 CO 0.73 -0.62 1.10 -2.14 0.10 0.00 0.00 175.35 174.52 3kr4 s PRO 588 N -3.83 1.77 0.03 1.78 0.02 -1.26 -0.47 135.00 133.04 3kr4 s PRO 588 Ca 0.06 0.60 0.21 0.00 0.02 0.00 0.00 61.00 61.88 3kr4 s PRO 588 Cb -0.02 -1.89 -0.20 0.00 0.02 0.00 0.00 34.50 32.41 3kr4 s PRO 588 CO -0.06 -1.83 0.65 1.63 -0.33 0.00 0.00 177.00 177.06 3kr4 n LYS 589 N -3.57 0.64 -2.79 5.54 5.02 -0.40 -4.63 118.16 117.98 3kr4 n LYS 589 Ca 0.07 -0.02 -0.16 0.00 -2.02 0.00 0.00 58.31 56.18 3kr4 n LYS 589 Cb 0.57 -1.65 0.03 0.00 -0.02 0.00 0.00 35.03 33.95 3kr4 n LYS 589 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 3kr4 n GLY 590 N 1.31 -0.16 3.69 0.72 0.00 -1.26 -4.91 105.19 104.58 3kr4 n GLY 590 Ca -0.07 -0.15 -0.44 0.00 0.00 0.00 0.00 46.02 45.36 3kr4 n GLY 590 CO 0.00 0.00 0.00 0.33 0.00 0.00 0.00 173.32 173.65 3kr4 n PHE 591 N -4.13 2.46 0.00 1.61 7.35 -1.26 -3.48 117.46 120.00 3kr4 n PHE 591 Ca -0.08 0.23 0.00 0.00 -0.76 0.00 0.00 57.45 56.84 3kr4 n PHE 591 Cb 0.59 -2.57 0.00 0.00 0.35 0.00 0.00 39.48 37.84 3kr4 n PHE 591 CO 0.00 0.00 0.00 0.41 -0.76 0.00 0.00 176.76 176.41 3kr4 n GLY 592 N 3.24 3.10 0.13 7.13 0.00 -1.26 -4.69 105.19 112.85 3kr4 n GLY 592 Ca 0.15 0.00 -0.11 0.00 0.00 0.00 0.00 46.02 46.06 3kr4 n GLY 592 CO 0.00 0.00 0.00 -2.08 0.00 0.00 0.00 173.32 171.24 3kr4 h VAL 593 N 0.00 0.77 -0.08 1.61 2.07 -1.75 -0.57 116.25 118.30 3kr4 h VAL 593 Ca 0.00 0.00 -0.19 0.00 0.82 0.00 0.00 66.70 67.33 3kr4 h VAL 593 Cb 0.00 0.77 -0.00 0.00 -1.52 0.00 0.00 31.29 30.54 3kr4 h VAL 593 CO 0.00 0.00 -0.75 0.03 0.02 0.00 0.00 177.57 176.87 3kr4 h ARG 594 N -0.14 0.45 -0.17 1.57 3.08 -1.90 -1.20 114.38 116.07 3kr4 h ARG 594 Ca 0.04 -0.38 0.02 0.00 0.07 0.00 0.00 59.98 59.74 3kr4 h ARG 594 Cb 0.20 0.08 -0.02 0.00 0.08 0.00 0.00 29.97 30.31 3kr4 h ARG 594 CO -0.11 1.02 0.04 1.25 -1.07 0.00 0.00 179.97 181.09 3kr4 h LEU 595 N 0.30 0.02 -0.33 3.04 5.85 -1.84 0.11 115.31 122.46 3kr4 h LEU 595 Ca -0.04 0.03 -0.18 0.00 0.84 0.00 0.00 57.88 58.53 3kr4 h LEU 595 Cb 1.34 0.03 -0.00 0.00 0.37 0.00 0.00 40.66 42.40 3kr4 h LEU 595 CO 0.13 0.03 -0.49 -0.07 -0.34 0.00 0.00 178.44 177.71 3kr4 h LEU 596 N 0.11 1.00 -0.40 2.25 3.38 -0.97 -1.86 115.31 118.82 3kr4 h LEU 596 Ca 0.08 -0.51 -0.09 0.00 0.09 0.00 0.00 57.88 57.45 3kr4 h LEU 596 Cb 0.07 -0.28 -0.01 0.00 0.09 0.00 0.00 40.66 40.52 3kr4 h LEU 596 CO -0.10 1.31 -0.10 0.74 0.09 0.00 0.00 178.44 180.37 3kr4 h THR 597 N 0.71 1.28 -0.80 0.22 2.02 -1.14 -1.71 112.91 113.49 3kr4 h THR 597 Ca 0.03 -1.20 0.00 0.00 0.77 0.00 0.00 66.41 66.02 3kr4 h THR 597 Cb 1.09 1.23 -0.04 0.00 -1.74 0.00 0.00 68.15 68.69 3kr4 h THR 597 CO 0.11 0.40 0.50 -0.33 0.37 0.00 0.00 175.52 176.58 3kr4 h GLU 598 N 0.58 1.06 -0.14 6.66 4.39 -0.69 -0.59 114.58 125.85 3kr4 h GLU 598 Ca 0.10 -0.08 0.03 0.00 0.34 0.00 0.00 59.36 59.75 3kr4 h GLU 598 Cb 0.63 -0.23 -0.04 0.00 -0.10 0.00 0.00 28.75 29.01 3kr4 h GLU 598 CO 0.04 0.73 -0.08 0.35 -1.16 0.00 0.00 179.01 178.89 3kr4 h PHE 599 N 1.09 -0.18 -0.06 4.33 3.57 -1.03 -0.78 116.94 123.87 3kr4 h PHE 599 Ca 0.29 0.02 -0.01 0.00 3.53 0.00 0.00 57.97 61.79 3kr4 h PHE 599 Cb -0.08 0.10 -0.00 0.00 2.79 0.00 0.00 35.95 38.76 3kr4 h PHE 599 CO 0.00 -0.12 -0.00 0.28 -2.23 0.00 0.00 178.31 176.24 3kr4 h VAL 600 N -0.07 1.25 -0.74 1.41 2.07 -1.00 -3.11 116.25 116.07 3kr4 h VAL 600 Ca 0.08 -0.78 -0.06 0.00 0.82 0.00 0.00 66.70 66.76 3kr4 h VAL 600 Cb 0.19 1.66 -0.03 0.00 -1.52 0.00 0.00 31.29 31.59 3kr4 h VAL 600 CO -0.18 0.22 0.23 -0.07 0.02 0.00 0.00 177.57 177.79 3kr4 h LEU 601 N -0.18 1.07 -2.19 2.57 4.07 -1.13 -3.27 115.31 116.25 3kr4 h LEU 601 Ca 0.02 -0.21 0.00 0.00 0.08 0.00 0.00 57.88 57.77 3kr4 h LEU 601 Cb 0.34 -0.28 0.00 0.00 1.08 0.00 0.00 40.66 41.80 3kr4 h LEU 601 CO 0.00 0.99 0.00 0.59 -1.08 0.00 0.00 178.44 178.94 3kr4 n ASN 602 N -4.27 3.21 0.00 -0.43 5.03 -0.30 -5.04 115.26 113.46 3kr4 n ASN 602 Ca 0.06 -1.98 0.00 0.00 0.87 0.00 0.00 54.58 53.53 3kr4 n ASN 602 Cb 0.22 -0.36 0.00 0.00 -1.02 0.00 0.00 39.78 38.63 3kr4 n ASN 602 CO 0.00 0.00 0.00 0.47 -1.83 0.00 0.00 177.26 175.90