#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kr4 s SER 86 N 0.00 4.21 0.15 0.00 0.01 -1.26 -5.11 113.70 111.70 3kr4 s SER 86 Ca 0.00 -0.70 -0.30 0.00 1.31 0.00 0.00 55.95 56.25 3kr4 s SER 86 Cb 0.00 -0.67 -0.07 0.00 0.21 0.00 0.00 66.02 65.49 3kr4 s SER 86 CO 0.00 0.05 1.17 -1.83 0.41 0.00 0.00 173.24 173.04 3kr4 s GLU 87 N -3.29 4.50 -0.14 12.44 1.03 -1.26 -4.93 118.70 127.05 3kr4 s GLU 87 Ca 0.28 1.80 -0.23 0.00 0.03 0.00 0.00 54.97 56.86 3kr4 s GLU 87 Cb -0.07 -3.28 -0.03 0.00 -0.80 0.00 0.00 34.13 29.95 3kr4 s GLU 87 CO 0.17 -0.09 0.71 0.54 -1.33 0.00 0.00 175.26 175.26 3kr4 s VAL 88 N 0.19 5.00 0.57 1.83 0.11 -1.26 -5.03 120.40 121.80 3kr4 s VAL 88 Ca 0.53 1.40 -0.19 0.00 -2.93 0.00 0.00 61.98 60.79 3kr4 s VAL 88 Cb -0.31 -4.03 -0.04 0.00 -1.53 0.00 0.00 36.38 30.47 3kr4 s VAL 88 CO 0.34 0.15 1.19 -2.16 -3.33 0.00 0.00 175.10 171.29 3kr4 s PRO 89 N 1.53 3.10 0.07 1.54 0.04 -1.26 -4.95 135.00 135.07 3kr4 s PRO 89 Ca 0.35 1.78 0.07 0.00 0.04 0.00 0.00 61.00 63.24 3kr4 s PRO 89 Cb -0.17 -1.97 -0.03 0.00 0.04 0.00 0.00 34.50 32.37 3kr4 s PRO 89 CO 0.14 -1.09 -0.20 -0.65 0.04 0.00 0.00 177.00 175.24 3kr4 s GLN 90 N -3.28 1.18 -0.13 4.56 -0.21 -1.26 -5.03 119.66 115.50 3kr4 s GLN 90 Ca 0.76 -1.02 -0.20 0.00 0.02 0.00 0.00 55.36 54.92 3kr4 s GLN 90 Cb -0.29 -1.35 -0.26 0.00 1.00 0.00 0.00 33.01 32.11 3kr4 s GLN 90 CO 0.32 0.33 0.56 0.28 -2.12 0.00 0.00 175.29 174.66 3kr4 h VAL 91 N 4.24 1.19 -2.47 1.09 2.07 -1.96 -3.48 116.25 116.94 3kr4 h VAL 91 Ca -0.44 -2.36 -0.53 0.00 0.82 0.00 0.00 66.70 64.20 3kr4 h VAL 91 Cb 1.17 2.78 -0.14 0.00 -1.52 0.00 0.00 31.29 33.59 3kr4 h VAL 91 CO 0.42 0.61 -0.69 0.68 0.02 0.00 0.00 177.57 178.61 3kr4 s VAL 92 N -2.40 1.85 -0.90 2.57 -7.23 -1.26 -5.02 120.40 108.01 3kr4 s VAL 92 Ca -0.21 -2.17 0.18 0.00 -1.81 0.00 0.00 61.98 57.97 3kr4 s VAL 92 Cb 0.03 -2.45 0.16 0.00 0.56 0.00 0.00 36.38 34.68 3kr4 s VAL 92 CO 0.72 -0.31 1.58 -1.54 -0.31 0.00 0.00 175.10 175.25 3kr4 n SER 93 N -0.62 0.15 0.03 4.85 3.41 -1.26 -1.62 113.62 118.56 3kr4 n SER 93 Ca -0.05 0.53 0.13 0.00 -0.26 0.00 0.00 58.87 59.22 3kr4 n SER 93 Cb 0.63 -0.57 0.40 0.00 -0.26 0.00 0.00 64.21 64.41 3kr4 n SER 93 CO 0.00 0.00 0.00 0.18 -0.16 0.00 0.00 175.04 175.06 3kr4 n LEU 94 N -1.66 0.40 -4.70 1.04 4.77 -1.26 -4.86 117.00 110.72 3kr4 n LEU 94 Ca 0.04 0.32 -0.42 0.00 -0.03 0.00 0.00 56.01 55.91 3kr4 n LEU 94 Cb 0.21 -0.34 -0.03 0.00 -2.33 0.00 0.00 43.42 40.93 3kr4 n LEU 94 CO 0.17 -0.00 1.18 -1.81 -1.33 0.00 0.00 177.39 175.59 3kr4 s ASP 95 N -3.45 6.72 0.66 -1.43 1.01 -0.64 -4.98 116.67 114.56 3kr4 s ASP 95 Ca 0.11 2.39 -0.18 0.00 0.71 0.00 0.00 52.55 55.58 3kr4 s ASP 95 Cb 0.17 -2.58 -0.00 0.00 1.01 0.00 0.00 42.92 41.51 3kr4 s ASP 95 CO 0.62 -0.76 1.29 -0.81 0.21 0.00 0.00 175.17 175.72 3kr4 n PRO 96 N 4.63 1.05 0.00 8.23 -0.04 -1.26 -4.97 135.00 142.64 3kr4 n PRO 96 Ca 0.13 0.42 0.00 0.00 -0.04 0.00 0.00 63.50 64.01 3kr4 n PRO 96 Cb 0.41 -2.53 0.00 0.00 -0.04 0.00 0.00 33.50 31.35 3kr4 n PRO 96 CO 0.00 0.00 0.00 0.25 -0.04 0.00 0.00 175.50 175.71 3kr4 n THR 97 N -2.01 0.49 -3.73 0.52 -2.24 -1.26 -4.86 114.28 101.18 3kr4 n THR 97 Ca 0.16 -0.69 -0.10 0.00 -2.27 0.00 0.00 64.05 61.15 3kr4 n THR 97 Cb 0.48 0.81 -0.05 0.00 -2.10 0.00 0.00 70.33 69.47 3kr4 n THR 97 CO 0.00 0.00 0.00 -0.94 -0.57 0.00 0.00 175.07 173.56 3kr4 s SER 98 N -0.49 -0.13 -0.20 3.42 1.04 -1.26 -4.70 113.70 111.38 3kr4 s SER 98 Ca 0.00 -0.48 -0.26 0.00 0.48 0.00 0.00 55.95 55.69 3kr4 s SER 98 Cb 0.00 0.46 -0.01 0.00 0.10 0.00 0.00 66.02 66.57 3kr4 s SER 98 CO 0.00 -0.86 0.89 -0.63 0.98 0.00 0.00 173.24 173.62 3kr4 s ILE 99 N -3.85 4.82 0.18 -1.02 1.01 -1.26 -4.88 121.20 116.21 3kr4 s ILE 99 Ca 0.06 1.73 -0.30 0.00 0.00 0.00 0.00 60.65 62.13 3kr4 s ILE 99 Cb 0.02 -4.18 -0.09 0.00 0.01 0.00 0.00 42.46 38.22 3kr4 s ILE 99 CO -0.09 -0.05 1.36 -2.16 0.00 0.00 0.00 174.94 174.00 3kr4 s PRO 100 N 2.58 4.34 -0.06 2.79 0.04 -1.26 -5.02 135.00 138.41 3kr4 s PRO 100 Ca 0.39 2.11 0.03 0.00 0.04 0.00 0.00 61.00 63.57 3kr4 s PRO 100 Cb -0.16 -3.20 0.01 0.00 0.04 0.00 0.00 34.50 31.19 3kr4 s PRO 100 CO 0.10 -0.35 -0.16 0.42 0.04 0.00 0.00 177.00 177.06 3kr4 s ILE 101 N 0.43 1.37 -0.29 0.56 -1.09 -1.26 -4.97 121.20 115.96 3kr4 s ILE 101 Ca 0.60 -0.64 -0.12 0.00 -2.23 0.00 0.00 60.65 58.26 3kr4 s ILE 101 Cb -0.38 -1.21 -0.04 0.00 -1.58 0.00 0.00 42.46 39.25 3kr4 s ILE 101 CO 0.36 0.40 0.23 -1.61 -1.23 0.00 0.00 174.94 173.09 3kr4 s GLU 102 N 0.40 3.90 -0.19 2.79 2.02 -1.26 -4.96 118.70 121.40 3kr4 s GLU 102 Ca -0.12 -0.31 -0.16 0.00 0.02 0.00 0.00 54.97 54.41 3kr4 s GLU 102 Cb -0.15 -3.68 -0.11 0.00 0.10 0.00 0.00 34.13 30.29 3kr4 s GLU 102 CO 0.04 -0.23 -0.07 0.66 0.02 0.00 0.00 175.26 175.67 3kr4 n TYR 103 N 5.11 0.72 -2.52 1.61 4.02 -1.26 -4.84 117.16 120.00 3kr4 n TYR 103 Ca -0.13 0.31 -0.43 0.00 -0.01 0.00 0.00 57.90 57.64 3kr4 n TYR 103 Cb 0.51 -0.90 -0.02 0.00 -0.02 0.00 0.00 39.34 38.91 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 -6.45 6.72 0.31 7.72 0.01 -1.26 -5.03 114.94 116.95 3kr4 s ASN 104 Ca -0.25 0.96 0.10 0.00 -0.71 0.00 0.00 52.86 52.96 3kr4 s ASN 104 Cb 0.06 -2.54 -0.05 0.00 0.41 0.00 0.00 41.25 39.12 3kr4 s ASN 104 CO 0.43 -1.09 -0.09 0.42 -1.51 0.00 0.00 177.10 175.26 3kr4 s THR 105 N 4.26 2.64 0.55 1.60 -4.23 -1.26 -5.02 115.64 114.17 3kr4 s THR 105 Ca 0.51 -2.16 0.23 0.00 -1.18 0.00 0.00 61.69 59.09 3kr4 s THR 105 Cb -0.13 -2.60 0.33 0.00 1.34 0.00 0.00 72.50 71.44 3kr4 s THR 105 CO 0.23 -0.30 2.11 -0.65 -0.54 0.00 0.00 174.62 175.48 3kr4 h PRO 106 N 2.03 0.00 -0.54 3.99 0.11 -2.00 -1.47 132.00 134.12 3kr4 h PRO 106 Ca -0.42 0.00 0.03 0.00 0.11 0.00 0.00 66.00 65.72 3kr4 h PRO 106 Cb 1.25 0.00 -0.03 0.00 0.11 0.00 0.00 31.00 32.33 3kr4 h PRO 106 CO 0.64 0.00 0.36 0.82 -0.21 0.00 0.00 178.00 179.61 3kr4 h ILE 107 N 0.00 1.07 0.00 4.15 1.08 -1.95 -1.71 117.51 120.15 3kr4 h ILE 107 Ca 0.08 -0.22 -0.01 0.00 -0.39 0.00 0.00 64.86 64.32 3kr4 h ILE 107 Cb 0.36 0.39 -0.00 0.00 -3.07 0.00 0.00 36.82 34.50 3kr4 h ILE 107 CO -0.00 0.11 -0.07 0.45 -0.69 0.00 0.00 178.15 177.96 3kr4 h HIS 108 N 0.63 0.00 -0.28 1.37 3.86 -1.66 -2.29 115.15 116.77 3kr4 h HIS 108 Ca 0.21 0.00 0.00 0.00 -1.16 0.00 0.00 60.37 59.42 3kr4 h HIS 108 Cb 0.07 0.00 0.00 0.00 1.06 0.00 0.00 27.41 28.54 3kr4 h HIS 108 CO -0.00 0.07 0.00 -0.25 0.86 0.00 0.00 177.93 178.61 3kr4 n ASP 109 N -3.45 1.95 -4.61 2.45 8.00 -0.64 -4.85 116.55 115.40 3kr4 n ASP 109 Ca -0.02 -1.86 -0.41 0.00 0.71 0.00 0.00 54.79 53.21 3kr4 n ASP 109 Cb 0.21 -0.18 -0.06 0.00 -0.02 0.00 0.00 41.12 41.06 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 -1.63 4.89 -0.05 0.53 1.01 -0.86 -4.74 121.20 120.34 3kr4 s ILE 110 Ca 0.30 1.04 -0.30 0.00 0.00 0.00 0.00 60.65 61.69 3kr4 s ILE 110 Cb 0.16 -4.05 -0.02 0.00 0.01 0.00 0.00 42.46 38.56 3kr4 s ILE 110 CO 0.23 -0.15 1.01 -0.54 0.00 0.00 0.00 174.94 175.48 3kr4 s LYS 111 N 2.72 4.49 -0.11 2.79 1.02 -0.40 -4.89 119.74 125.36 3kr4 s LYS 111 Ca 0.28 1.43 0.01 0.00 0.02 0.00 0.00 55.97 57.72 3kr4 s LYS 111 Cb -0.15 -3.50 -0.02 0.00 -0.52 0.00 0.00 37.83 33.65 3kr4 s LYS 111 CO 0.11 -0.19 -0.14 0.08 -0.92 0.00 0.00 175.35 174.29 3kr4 s VAL 112 N 1.50 2.96 -0.02 3.17 1.01 -1.26 -0.33 120.40 127.43 3kr4 s VAL 112 Ca 0.51 -0.71 0.04 0.00 0.00 0.00 0.00 61.98 61.82 3kr4 s VAL 112 Cb -0.20 -2.21 -0.01 0.00 0.00 0.00 0.00 36.38 33.96 3kr4 s VAL 112 CO 0.23 0.54 -0.15 -1.10 0.00 0.00 0.00 175.10 174.63 3kr4 s GLN 113 N 0.09 1.35 -0.16 2.72 -1.52 0.19 -4.97 119.66 117.36 3kr4 s GLN 113 Ca -0.06 -0.54 -0.01 0.00 -1.95 0.00 0.00 55.36 52.80 3kr4 s GLN 113 Cb -0.15 -1.26 -0.01 0.00 -0.22 0.00 0.00 33.01 31.37 3kr4 s GLN 113 CO 0.05 0.28 -0.11 0.08 -0.25 0.00 0.00 175.29 175.34 3kr4 s VAL 114 N -0.20 3.04 0.20 1.09 1.01 -1.26 -1.00 120.40 123.29 3kr4 s VAL 114 Ca 0.02 -0.64 0.11 0.00 0.00 0.00 0.00 61.98 61.47 3kr4 s VAL 114 Cb -0.08 -2.31 -0.04 0.00 0.00 0.00 0.00 36.38 33.95 3kr4 s VAL 114 CO 0.00 0.50 -0.21 -0.31 0.00 0.00 0.00 175.10 175.08 3kr4 s TYR 115 N 0.72 2.35 -0.01 5.22 1.51 0.17 -4.89 117.35 122.41 3kr4 s TYR 115 Ca -0.05 -0.34 -0.30 0.00 -1.01 0.00 0.00 57.07 55.38 3kr4 s TYR 115 Cb -0.15 -1.14 -0.03 0.00 -0.11 0.00 0.00 41.96 40.53 3kr4 s TYR 115 CO 0.02 0.53 0.96 0.34 -1.11 0.00 0.00 175.55 176.30 3kr4 s ASP 116 N -2.82 7.33 0.58 2.29 -1.08 -1.26 -1.76 116.67 119.95 3kr4 s ASP 116 Ca 0.23 1.62 0.31 0.00 -0.52 0.00 0.00 52.55 54.19 3kr4 s ASP 116 Cb -0.08 -2.56 1.77 0.00 -1.46 0.00 0.00 42.92 40.60 3kr4 s ASP 116 CO 0.11 -0.27 2.20 -0.29 0.52 0.00 0.00 175.17 177.45 3kr4 h ILE 117 N 4.83 0.45 0.00 4.11 2.10 -1.69 -2.97 117.51 124.34 3kr4 h ILE 117 Ca -0.40 -0.20 -0.01 0.00 1.08 0.00 0.00 64.86 65.33 3kr4 h ILE 117 Cb 1.21 1.13 -0.00 0.00 -1.09 0.00 0.00 36.82 38.07 3kr4 h ILE 117 CO 0.76 0.04 -0.06 0.11 -1.08 0.00 0.00 178.15 177.92 3kr4 h LYS 118 N 0.00 0.00 -0.00 2.19 1.57 -1.91 -2.25 116.57 116.16 3kr4 h LYS 118 Ca -0.00 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.78 3kr4 h LYS 118 Cb 0.13 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.44 3kr4 h LYS 118 CO 0.01 0.06 -0.05 0.41 -0.57 0.00 0.00 179.45 179.31 3kr4 n GLY 119 N -0.84 -1.02 0.00 3.86 0.00 -1.12 -5.06 105.19 101.01 3kr4 n GLY 119 Ca -0.02 -0.22 0.00 0.00 0.00 0.00 0.00 46.02 45.78 3kr4 n GLY 119 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3kr4 n GLY 120 N 1.22 -1.65 3.54 -0.02 0.00 -0.85 -5.01 105.19 102.41 3kr4 n GLY 120 Ca 0.17 -1.55 -0.33 0.00 0.00 0.00 0.00 46.02 44.30 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 -0.79 6.16 -0.13 0.00 2.47 -1.26 -1.63 114.94 119.76 3kr4 s ASN 122 Ca 0.12 -0.52 0.16 0.00 0.42 0.00 0.00 52.86 53.04 3kr4 s ASN 122 Cb -0.11 -2.19 0.40 0.00 -1.45 0.00 0.00 41.25 37.90 3kr4 s ASN 122 CO 0.01 -0.43 1.30 1.33 -3.72 0.00 0.00 177.10 175.59 3kr4 n VAL 123 N 5.28 1.95 0.22 -5.21 0.24 -1.26 -4.72 118.33 114.83 3kr4 n VAL 123 Ca -0.09 -1.85 0.17 0.00 -2.04 0.00 0.00 64.34 60.53 3kr4 n VAL 123 Cb 0.48 -0.12 0.84 0.00 -1.47 0.00 0.00 33.84 33.57 3kr4 n VAL 123 CO 0.00 0.00 0.00 1.05 -2.14 0.00 0.00 176.83 175.74 3kr4 h GLU 124 N 1.18 0.00 -3.88 7.34 4.11 -1.91 -3.43 114.58 117.98 3kr4 h GLU 124 Ca 0.00 0.00 -0.31 0.00 0.07 0.00 0.00 59.36 59.12 3kr4 h GLU 124 Cb 1.18 0.00 -0.31 0.00 0.50 0.00 0.00 28.75 30.12 3kr4 h GLU 124 CO 0.12 0.00 -0.74 -2.00 0.07 0.00 0.00 179.01 176.46 3kr4 s GLU 125 N -4.64 0.25 2.42 1.06 2.12 -1.26 -4.91 118.70 113.75 3kr4 s GLU 125 Ca -0.05 -0.02 0.00 0.00 0.36 0.00 0.00 54.97 55.27 3kr4 s GLU 125 Cb 0.15 -0.33 0.00 0.00 0.26 0.00 0.00 34.13 34.21 3kr4 s GLU 125 CO 0.55 -0.03 0.00 0.41 -0.54 0.00 0.00 175.26 175.65 3kr4 n GLY 126 N 3.53 -0.95 3.62 -1.50 0.00 -1.26 -4.75 105.19 103.87 3kr4 n GLY 126 Ca -0.19 -1.20 -0.38 0.00 0.00 0.00 0.00 46.02 44.24 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 4.06 -0.18 0.99 2.96 -0.04 -2.07 118.68 124.41 3kr4 s LEU 127 Ca 0.00 0.20 -0.03 0.00 -0.22 0.00 0.00 54.13 54.09 3kr4 s LEU 127 Cb 0.00 -2.29 -0.01 0.00 0.50 0.00 0.00 46.19 44.38 3kr4 s LEU 127 CO 0.00 -0.08 -0.07 -0.89 -1.32 0.00 0.00 176.35 173.99 3kr4 s THR 128 N 1.68 3.38 -0.12 3.68 2.01 0.06 -0.15 115.64 126.19 3kr4 s THR 128 Ca 0.12 -0.52 0.02 0.00 0.31 0.00 0.00 61.69 61.62 3kr4 s THR 128 Cb -0.15 -2.49 0.01 0.00 0.01 0.00 0.00 72.50 69.88 3kr4 s THR 128 CO 0.09 0.47 -0.17 -0.63 -0.69 0.00 0.00 174.62 173.69 3kr4 s ILE 129 N 0.89 1.64 -0.08 1.82 -1.09 0.71 -1.49 121.20 123.59 3kr4 s ILE 129 Ca -0.01 -0.72 -0.20 0.00 -2.23 0.00 0.00 60.65 57.49 3kr4 s ILE 129 Cb -0.15 -1.49 -0.04 0.00 -1.58 0.00 0.00 42.46 39.20 3kr4 s ILE 129 CO 0.01 0.47 0.55 -0.36 -1.23 0.00 0.00 174.94 174.37 3kr4 s PHE 130 N 0.98 3.56 -0.37 3.97 0.40 -0.60 -0.92 117.98 125.00 3kr4 s PHE 130 Ca -0.06 1.03 -0.18 0.00 -0.60 0.00 0.00 56.93 57.12 3kr4 s PHE 130 Cb -0.15 -2.61 0.00 0.00 0.51 0.00 0.00 43.02 40.77 3kr4 s PHE 130 CO -0.02 0.20 0.49 -0.51 0.70 0.00 0.00 175.22 176.07 3kr4 s LEU 131 N 0.47 4.47 0.02 -0.37 1.43 -0.06 -1.30 118.68 123.35 3kr4 s LEU 131 Ca 0.29 -0.22 0.04 0.00 -1.03 0.00 0.00 54.13 53.22 3kr4 s LEU 131 Cb -0.16 -2.52 -0.02 0.00 0.03 0.00 0.00 46.19 43.52 3kr4 s LEU 131 CO 0.13 -0.51 -0.12 0.68 0.23 0.00 0.00 176.35 176.76 3kr4 s VAL 132 N 2.33 0.95 0.42 -1.59 -7.23 -1.04 -1.81 120.40 112.43 3kr4 s VAL 132 Ca 0.17 -0.77 0.04 0.00 -1.81 0.00 0.00 61.98 59.60 3kr4 s VAL 132 Cb -0.16 -0.84 -0.02 0.00 0.56 0.00 0.00 36.38 35.91 3kr4 s VAL 132 CO 0.14 0.07 0.11 0.54 -0.31 0.00 0.00 175.10 175.65 3kr4 s ASN 133 N -0.80 2.93 -0.37 4.85 2.20 -1.26 -0.40 114.94 122.09 3kr4 s ASN 133 Ca 0.02 -1.67 0.02 0.00 -0.94 0.00 0.00 52.86 50.29 3kr4 s ASN 133 Cb -0.06 0.49 0.15 0.00 -2.00 0.00 0.00 41.25 39.83 3kr4 s ASN 133 CO 0.00 -0.91 0.31 0.21 -2.94 0.00 0.00 177.10 173.77 3kr4 s ASN 134 N -3.63 1.91 0.41 3.54 3.84 -0.76 -4.82 114.94 115.42 3kr4 s ASN 134 Ca 0.22 -1.96 -0.26 0.00 0.21 0.00 0.00 52.86 51.07 3kr4 s ASN 134 Cb 0.03 0.10 -0.10 0.00 -0.55 0.00 0.00 41.25 40.73 3kr4 s ASN 134 CO 0.13 -0.27 1.31 -2.65 -2.79 0.00 0.00 177.10 172.84 3kr4 n PRO 135 N 4.02 2.07 0.00 0.43 -0.02 -1.26 -3.00 135.00 137.25 3kr4 n PRO 135 Ca 0.13 0.73 0.00 0.00 -2.02 0.00 0.00 63.50 62.35 3kr4 n PRO 135 Cb 0.42 -2.43 0.00 0.00 -0.02 0.00 0.00 33.50 31.47 3kr4 n PRO 135 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3kr4 n GLY 136 N 0.74 1.64 3.56 -1.23 0.00 -1.23 -4.86 105.19 103.82 3kr4 n GLY 136 Ca 0.06 0.12 -0.18 0.00 0.00 0.00 0.00 46.02 46.01 3kr4 n GLY 136 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 3kr4 s LYS 137 N 0.00 1.82 0.20 1.61 -2.85 -1.16 -4.88 119.74 114.47 3kr4 s LYS 137 Ca 0.00 0.03 -0.33 0.00 -1.00 0.00 0.00 55.97 54.67 3kr4 s LYS 137 Cb 0.00 -4.92 -0.13 0.00 -2.06 0.00 0.00 37.83 30.73 3kr4 s LYS 137 CO 0.00 -4.34 1.65 0.39 0.10 0.00 0.00 175.35 173.15 3kr4 n GLU 138 N 8.69 2.52 -2.46 1.78 4.71 -1.26 0.41 120.64 135.03 3kr4 n GLU 138 Ca 0.44 0.91 -0.08 0.00 -0.01 0.00 0.00 57.16 58.42 3kr4 n GLU 138 Cb 0.45 -2.72 -0.00 0.00 -1.01 0.00 0.00 31.44 28.16 3kr4 n GLU 138 CO 0.00 0.00 0.00 0.09 0.09 0.00 0.00 177.13 177.31 3kr4 n ASN 139 N 3.61 -2.84 -4.30 1.62 3.02 -1.26 -4.95 115.26 110.15 3kr4 n ASN 139 Ca 0.16 0.31 -0.29 0.00 -0.03 0.00 0.00 54.58 54.72 3kr4 n ASN 139 Cb 0.33 -2.47 0.22 0.00 -0.61 0.00 0.00 39.78 37.24 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 -2.02 1.55 0.70 7.41 0.00 0.17 -4.41 107.32 110.73 3kr4 s GLY 140 Ca 0.00 -0.56 -0.16 0.00 0.00 0.00 0.00 44.72 44.00 3kr4 s GLY 140 CO 0.00 0.18 1.20 2.56 0.00 0.00 0.00 173.10 177.04 3kr4 s PRO 141 N -5.04 2.31 0.10 2.90 0.04 -1.26 -0.96 135.00 133.09 3kr4 s PRO 141 Ca 0.68 1.75 -0.30 0.00 0.04 0.00 0.00 61.00 63.16 3kr4 s PRO 141 Cb -0.16 -1.86 -0.06 0.00 0.04 0.00 0.00 34.50 32.46 3kr4 s PRO 141 CO 0.58 -1.70 1.07 0.08 0.04 0.00 0.00 177.00 177.07 3kr4 s VAL 142 N -1.95 4.25 -0.03 -0.36 1.01 -0.77 -4.61 120.40 117.95 3kr4 s VAL 142 Ca 0.74 1.78 0.00 0.00 0.00 0.00 0.00 61.98 64.50 3kr4 s VAL 142 Cb -0.29 -4.14 0.03 0.00 0.00 0.00 0.00 36.38 31.98 3kr4 s VAL 142 CO 0.43 0.23 0.00 -0.75 0.00 0.00 0.00 175.10 175.01 3kr4 s LYS 143 N 0.30 0.26 -0.15 2.72 2.20 -1.26 -3.45 119.74 120.36 3kr4 s LYS 143 Ca 0.51 0.07 -0.03 0.00 -0.36 0.00 0.00 55.97 56.17 3kr4 s LYS 143 Cb -0.26 -0.43 -0.03 0.00 -1.51 0.00 0.00 37.83 35.60 3kr4 s LYS 143 CO 0.31 -0.12 -0.05 0.42 -0.36 0.00 0.00 175.35 175.54 3kr4 s ILE 144 N 0.93 3.74 -0.21 5.43 -1.09 -1.26 -4.93 121.20 123.81 3kr4 s ILE 144 Ca -0.09 -0.41 0.10 0.00 -2.23 0.00 0.00 60.65 58.02 3kr4 s ILE 144 Cb -0.13 -2.63 -0.22 0.00 -1.58 0.00 0.00 42.46 37.91 3kr4 s ILE 144 CO -0.02 0.50 -0.00 -1.20 -1.23 0.00 0.00 174.94 172.99 3kr4 n SER 145 N 3.50 0.93 -4.64 3.58 7.64 -1.26 -4.95 113.62 118.43 3kr4 n SER 145 Ca -0.18 -0.02 -0.45 0.00 1.01 0.00 0.00 58.87 59.23 3kr4 n SER 145 Cb 0.53 0.30 -0.03 0.00 -1.01 0.00 0.00 64.21 64.00 3kr4 n SER 145 CO 0.00 0.00 0.00 -1.20 -3.01 0.00 0.00 175.04 170.83 3kr4 n SER 146 N -3.00 2.16 -4.76 6.43 7.64 -1.26 -4.96 113.62 115.87 3kr4 n SER 146 Ca -0.37 1.16 -0.39 0.00 1.01 0.00 0.00 58.87 60.27 3kr4 n SER 146 Cb 1.08 -1.36 -0.04 0.00 -1.01 0.00 0.00 64.21 62.88 3kr4 n SER 146 CO 0.00 0.00 0.00 -0.75 -3.01 0.00 0.00 175.04 171.28 3kr4 s LYS 147 N -0.77 4.54 0.15 1.43 2.20 -1.26 -4.92 119.74 121.11 3kr4 s LYS 147 Ca 0.66 1.70 0.07 0.00 -0.36 0.00 0.00 55.97 58.04 3kr4 s LYS 147 Cb -0.70 -3.04 -0.04 0.00 -1.51 0.00 0.00 37.83 32.54 3kr4 s LYS 147 CO 0.54 0.16 -0.15 0.14 -0.36 0.00 0.00 175.35 175.68 3kr4 s VAL 148 N -1.29 1.52 -0.36 4.02 -7.23 -1.26 -0.24 120.40 115.57 3kr4 s VAL 148 Ca 0.47 -1.92 0.05 0.00 -1.81 0.00 0.00 61.98 58.76 3kr4 s VAL 148 Cb -0.29 -1.77 0.55 0.00 0.56 0.00 0.00 36.38 35.43 3kr4 s VAL 148 CO 0.37 -0.48 1.68 -0.46 -0.31 0.00 0.00 175.10 175.90 3kr4 n ASN 149 N 0.17 3.80 -3.73 4.85 2.04 -0.65 -4.80 115.26 116.93 3kr4 n ASN 149 Ca -0.12 -3.17 -0.14 0.00 -0.44 0.00 0.00 54.58 50.71 3kr4 n ASN 149 Cb 0.58 -0.75 -0.14 0.00 -2.53 0.00 0.00 39.78 36.95 3kr4 n ASN 149 CO 0.00 0.00 0.00 -0.62 -0.44 0.00 0.00 177.26 176.20 3kr4 s ASP 150 N -0.77 -0.06 0.20 0.53 2.15 -1.26 -4.87 116.67 112.58 3kr4 s ASP 150 Ca 0.44 0.38 -0.02 0.00 0.43 0.00 0.00 52.55 53.78 3kr4 s ASP 150 Cb 0.37 0.27 0.13 0.00 -0.30 0.00 0.00 42.92 43.39 3kr4 s ASP 150 CO 0.09 -0.17 1.51 0.07 -0.17 0.00 0.00 175.17 176.51 3kr4 h LYS 151 N 7.37 0.52 -0.13 4.34 2.10 -1.98 0.82 116.57 129.60 3kr4 h LYS 151 Ca -0.39 -0.33 -0.01 0.00 -2.00 0.00 0.00 60.65 57.92 3kr4 h LYS 151 Cb 1.14 0.04 -0.01 0.00 -0.90 0.00 0.00 32.23 32.50 3kr4 h LYS 151 CO 0.38 0.94 0.04 1.96 -2.00 0.00 0.00 179.45 180.76 3kr4 h GLN 152 N 0.40 0.20 -0.64 0.07 1.08 -1.92 -2.25 115.11 112.06 3kr4 h GLN 152 Ca 0.01 -0.04 -0.08 0.00 -1.45 0.00 0.00 58.65 57.09 3kr4 h GLN 152 Cb 1.09 -0.03 -0.03 0.00 -0.05 0.00 0.00 27.48 28.47 3kr4 h GLN 152 CO 0.10 0.33 0.09 0.28 -0.95 0.00 0.00 178.83 178.69 3kr4 h VAL 153 N 0.03 1.26 -0.70 -0.54 2.07 -1.86 -2.40 116.25 114.11 3kr4 h VAL 153 Ca 0.04 -1.02 0.12 0.00 0.82 0.00 0.00 66.70 66.66 3kr4 h VAL 153 Cb 0.21 0.67 -0.08 0.00 -1.52 0.00 0.00 31.29 30.57 3kr4 h VAL 153 CO -0.00 0.38 0.29 0.28 0.02 0.00 0.00 177.57 178.54 3kr4 h SER 154 N 0.98 0.30 -0.25 0.57 0.02 -0.74 -0.78 113.55 113.65 3kr4 h SER 154 Ca 0.19 0.09 -0.01 0.00 -0.84 0.00 0.00 61.79 61.23 3kr4 h SER 154 Cb 0.43 0.06 -0.01 0.00 0.14 0.00 0.00 62.40 63.02 3kr4 h SER 154 CO 0.01 0.14 0.13 -0.08 -1.14 0.00 0.00 176.83 175.90 3kr4 h GLU 155 N 0.46 0.35 -0.89 3.45 4.57 -0.98 -2.64 114.58 118.90 3kr4 h GLU 155 Ca 0.37 -0.05 0.10 0.00 -1.18 0.00 0.00 59.36 58.60 3kr4 h GLU 155 Cb 0.50 -0.07 -0.07 0.00 -0.16 0.00 0.00 28.75 28.96 3kr4 h GLU 155 CO -0.35 0.34 0.58 0.35 -1.18 0.00 0.00 179.01 178.74 3kr4 h PHE 156 N 0.28 0.95 -0.01 0.92 3.57 -0.94 -2.69 116.94 119.02 3kr4 h PHE 156 Ca 0.09 0.03 0.00 0.00 3.53 0.00 0.00 57.97 61.61 3kr4 h PHE 156 Cb 0.09 -0.31 0.00 0.00 2.79 0.00 0.00 35.95 38.53 3kr4 h PHE 156 CO -0.03 0.43 -0.02 1.28 -2.23 0.00 0.00 178.31 177.74 3kr4 n LEU 157 N -4.53 0.85 -4.67 0.59 4.77 -0.35 -4.51 117.00 109.14 3kr4 n LEU 157 Ca 0.15 -0.26 -0.35 0.00 -0.03 0.00 0.00 56.01 55.52 3kr4 n LEU 157 Cb 0.32 -0.03 0.09 0.00 -2.33 0.00 0.00 43.42 41.48 3kr4 n LEU 157 CO 0.31 0.14 0.72 2.29 -1.33 0.00 0.00 177.39 179.52 3kr4 n LYS 158 N -0.39 0.59 -0.27 3.23 2.85 -1.02 -4.54 118.16 118.61 3kr4 n LYS 158 Ca 0.20 0.26 0.01 0.00 -1.05 0.00 0.00 58.31 57.73 3kr4 n LYS 158 Cb 0.26 -2.39 0.22 0.00 -0.65 0.00 0.00 35.03 32.47 3kr4 n LYS 158 CO 0.00 0.00 0.00 -0.44 -0.05 0.00 0.00 177.40 176.91 3kr4 h ASP 159 N -0.23 0.93 -0.72 -5.58 5.19 -1.91 -1.80 116.42 112.30 3kr4 h ASP 159 Ca -0.48 -0.02 -0.01 0.00 -0.62 0.00 0.00 57.03 55.90 3kr4 h ASP 159 Cb 1.32 -0.22 -0.03 0.00 0.18 0.00 0.00 39.33 40.58 3kr4 h ASP 159 CO 0.48 0.66 0.42 -0.33 -3.12 0.00 0.00 179.24 177.36 3kr4 h GLU 160 N 1.09 0.99 -0.20 3.56 3.07 -1.95 -0.74 114.58 120.40 3kr4 h GLU 160 Ca 0.32 -0.10 -0.13 0.00 -0.50 0.00 0.00 59.36 58.96 3kr4 h GLU 160 Cb -0.06 -0.20 0.00 0.00 -0.84 0.00 0.00 28.75 27.65 3kr4 h GLU 160 CO -0.08 0.71 -0.37 -0.97 -1.40 0.00 0.00 179.01 176.90 3kr4 h ASN 161 N 0.99 0.67 0.90 1.42 -1.24 -1.69 -3.34 115.58 113.28 3kr4 h ASN 161 Ca 0.26 -0.54 -0.05 0.00 0.71 0.00 0.00 56.30 56.67 3kr4 h ASN 161 Cb -0.01 -0.19 -0.01 0.00 0.73 0.00 0.00 38.32 38.84 3kr4 h ASN 161 CO -0.05 1.08 -0.25 0.24 -1.29 0.00 0.00 177.43 177.16 3kr4 h MET 162 N 0.28 0.00 0.00 6.67 2.86 -1.04 -2.65 114.93 121.05 3kr4 h MET 162 Ca 0.01 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.65 3kr4 h MET 162 Cb 0.96 0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.62 3kr4 h MET 162 CO 0.08 0.25 0.00 -0.85 1.06 0.00 0.00 176.91 177.46 3kr4 n GLU 163 N -3.42 0.09 0.25 1.72 0.28 -0.31 -1.54 120.64 117.71 3kr4 n GLU 163 Ca 0.00 0.19 0.17 0.00 -0.16 0.00 0.00 57.16 57.37 3kr4 n GLU 163 Cb 0.44 -1.63 0.88 0.00 1.43 0.00 0.00 31.44 32.56 3kr4 n GLU 163 CO 0.00 0.00 0.00 0.87 -0.16 0.00 0.00 177.13 177.84 3kr4 h LYS 164 N 0.00 0.00 -6.19 3.44 1.57 -1.65 -3.44 116.57 110.31 3kr4 h LYS 164 Ca 0.00 0.00 -0.55 0.00 -1.87 0.00 0.00 60.65 58.23 3kr4 h LYS 164 Cb 0.45 0.00 -0.09 0.00 0.08 0.00 0.00 32.23 32.67 3kr4 h LYS 164 CO 0.00 0.00 -0.63 -0.06 -0.57 0.00 0.00 179.45 178.19 3kr4 s PHE 165 N -3.81 2.71 0.19 -1.35 2.99 -0.59 -5.06 117.98 113.06 3kr4 s PHE 165 Ca -0.02 -0.23 0.06 0.00 0.00 0.00 0.00 56.93 56.73 3kr4 s PHE 165 Cb 0.10 -1.24 -0.05 0.00 0.00 0.00 0.00 43.02 41.83 3kr4 s PHE 165 CO 0.36 0.59 -0.11 0.54 -0.00 0.00 0.00 175.22 176.60 3kr4 s ASN 166 N -3.70 2.20 0.00 1.36 2.20 -1.26 -1.84 114.94 113.90 3kr4 s ASN 166 Ca 0.32 -1.05 0.12 0.00 -0.94 0.00 0.00 52.86 51.30 3kr4 s ASN 166 Cb -0.06 -0.07 0.47 0.00 -2.00 0.00 0.00 41.25 39.58 3kr4 s ASN 166 CO 0.20 -0.28 1.34 1.33 -2.94 0.00 0.00 177.10 176.75 3kr4 n VAL 167 N -0.33 0.22 -1.57 3.54 0.24 -0.14 -4.68 118.33 115.60 3kr4 n VAL 167 Ca -0.08 -0.25 -0.48 0.00 -2.04 0.00 0.00 64.34 61.49 3kr4 n VAL 167 Cb 0.61 0.12 -0.03 0.00 -1.47 0.00 0.00 33.84 33.07 3kr4 n VAL 167 CO 0.00 0.00 0.00 1.17 -2.14 0.00 0.00 176.83 175.86 3kr4 n LYS 168 N 0.01 1.17 -1.68 7.34 4.81 -1.26 -0.39 118.16 128.15 3kr4 n LYS 168 Ca 0.10 0.41 -0.50 0.00 -0.87 0.00 0.00 58.31 57.46 3kr4 n LYS 168 Cb 0.19 -1.86 -0.05 0.00 0.02 0.00 0.00 35.03 33.33 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 1.82 3.20 0.00 3.14 7.94 -1.26 -1.61 117.00 130.22 3kr4 n LEU 169 Ca 0.14 1.01 0.00 0.00 -1.11 0.00 0.00 56.01 56.04 3kr4 n LEU 169 Cb 0.26 -1.34 0.00 0.00 0.53 0.00 0.00 43.42 42.88 3kr4 n LEU 169 CO 0.61 -0.17 0.00 0.61 -1.11 0.00 0.00 177.39 177.33 3kr4 n GLY 170 N 4.21 1.26 3.73 -3.96 0.00 -0.57 -4.96 105.19 104.89 3kr4 n GLY 170 Ca 0.22 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.83 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 -2.51 3.88 0.04 2.61 2.01 -0.63 -4.75 115.64 116.28 3kr4 s THR 171 Ca 0.00 1.58 -0.02 0.00 0.31 0.00 0.00 61.69 63.56 3kr4 s THR 171 Cb 0.00 -4.01 -0.03 0.00 0.01 0.00 0.00 72.50 68.48 3kr4 s THR 171 CO 0.00 0.25 0.00 -0.94 -0.69 0.00 0.00 174.62 173.24 3kr4 s SER 172 N 0.06 0.33 0.01 3.53 1.04 -1.26 -0.32 113.70 117.08 3kr4 s SER 172 Ca 0.51 -0.71 -0.00 0.00 0.48 0.00 0.00 55.95 56.22 3kr4 s SER 172 Cb -0.29 0.17 -0.01 0.00 0.10 0.00 0.00 66.02 65.99 3kr4 s SER 172 CO 0.34 -0.47 -0.01 -0.54 0.98 0.00 0.00 173.24 173.54 3kr4 s LYS 173 N -2.73 0.20 -0.05 4.02 -0.14 -1.15 -5.01 119.74 114.87 3kr4 s LYS 173 Ca -0.04 -0.35 -0.16 0.00 -1.36 0.00 0.00 55.97 54.06 3kr4 s LYS 173 Cb -0.01 0.07 0.03 0.00 -1.68 0.00 0.00 37.83 36.25 3kr4 s LYS 173 CO -0.06 -0.03 0.37 -3.38 -0.76 0.00 0.00 175.35 171.49 3kr4 s HIS 174 N -0.86 -0.29 -0.01 3.18 -3.43 -1.26 -1.44 115.29 111.17 3kr4 s HIS 174 Ca -0.09 0.55 0.02 0.00 -0.80 0.00 0.00 55.06 54.74 3kr4 s HIS 174 Cb -0.06 0.14 0.00 0.00 -1.43 0.00 0.00 32.58 31.23 3kr4 s HIS 174 CO -0.00 -0.37 -0.07 -0.06 -2.00 0.00 0.00 174.74 172.24 3kr4 s PHE 175 N -0.93 0.71 0.26 0.38 0.40 0.59 -4.94 117.98 114.46 3kr4 s PHE 175 Ca -0.10 -0.15 -0.19 0.00 -0.60 0.00 0.00 56.93 55.89 3kr4 s PHE 175 Cb -0.04 -0.50 -0.09 0.00 0.51 0.00 0.00 43.02 42.91 3kr4 s PHE 175 CO 0.04 -0.05 0.75 0.71 0.70 0.00 0.00 175.22 177.37 3kr4 s TYR 176 N 0.05 3.57 0.26 0.36 1.51 -1.26 -0.61 117.35 121.22 3kr4 s TYR 176 Ca -0.00 1.38 -0.20 0.00 -1.01 0.00 0.00 57.07 57.23 3kr4 s TYR 176 Cb -0.06 -2.62 0.02 0.00 -0.11 0.00 0.00 41.96 39.19 3kr4 s TYR 176 CO -0.00 0.25 0.67 0.00 -1.11 0.00 0.00 175.55 175.36 3kr4 s MET 177 N -2.28 1.68 -0.16 -0.62 0.23 -0.73 -4.99 119.30 112.42 3kr4 s MET 177 Ca 0.47 -0.95 -0.11 0.00 -1.03 0.00 0.00 55.69 54.07 3kr4 s MET 177 Cb -0.15 0.59 -0.05 0.00 -1.53 0.00 0.00 34.83 33.69 3kr4 s MET 177 CO 0.20 -0.76 0.19 -0.06 -2.03 0.00 0.00 175.02 172.57 3kr4 s PHE 178 N -3.91 3.48 0.32 3.16 0.08 -1.26 -1.16 117.98 118.69 3kr4 s PHE 178 Ca 0.11 0.48 -0.05 0.00 0.12 0.00 0.00 56.93 57.58 3kr4 s PHE 178 Cb -0.05 -2.18 0.08 0.00 -0.57 0.00 0.00 43.02 40.30 3kr4 s PHE 178 CO 0.04 0.37 0.39 0.27 -0.10 0.00 0.00 175.22 176.20 3kr4 n ASN 179 N 3.17 -0.31 0.27 1.36 0.23 -0.26 -4.83 115.26 114.88 3kr4 n ASN 179 Ca -0.15 -1.04 0.18 0.00 -0.53 0.00 0.00 54.58 53.04 3kr4 n ASN 179 Cb 0.53 -0.31 0.92 0.00 -2.08 0.00 0.00 39.78 38.83 3kr4 n ASN 179 CO 0.00 0.00 0.00 0.44 -0.93 0.00 0.00 177.26 176.77 3kr4 h ASP 180 N -0.79 0.00 -0.63 0.53 3.32 -1.95 -0.65 116.42 116.25 3kr4 h ASP 180 Ca -0.13 0.00 0.00 0.00 0.02 0.00 0.00 57.03 56.92 3kr4 h ASP 180 Cb 0.37 0.00 0.00 0.00 0.22 0.00 0.00 39.33 39.92 3kr4 h ASP 180 CO 0.09 0.00 0.00 0.59 -1.72 0.00 0.00 179.24 178.20 3kr4 n ASN 181 N -3.45 3.72 -1.46 6.45 3.02 -1.26 -4.93 115.26 117.35 3kr4 n ASN 181 Ca -0.00 -1.99 -0.13 0.00 -0.03 0.00 0.00 54.58 52.42 3kr4 n ASN 181 Cb 0.27 -0.42 -0.01 0.00 -0.61 0.00 0.00 39.78 39.00 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 1.42 -1.06 -3.83 3.52 4.01 -0.25 -5.01 118.16 116.97 3kr4 n LYS 182 Ca 0.22 0.70 -0.37 0.00 -0.51 0.00 0.00 58.31 58.35 3kr4 n LYS 182 Cb 0.58 -4.93 -0.06 0.00 -0.51 0.00 0.00 35.03 30.12 3kr4 n LYS 182 CO 0.00 0.00 0.00 -0.80 -1.11 0.00 0.00 177.40 175.49 3kr4 s ASN 183 N -2.46 6.44 0.02 4.39 0.02 -1.26 -4.83 114.94 117.26 3kr4 s ASN 183 Ca 0.00 0.53 -0.30 0.00 -1.02 0.00 0.00 52.86 52.06 3kr4 s ASN 183 Cb 0.00 -2.09 -0.06 0.00 0.02 0.00 0.00 41.25 39.11 3kr4 s ASN 183 CO 0.00 0.39 1.47 -0.55 0.02 0.00 0.00 177.10 178.43 3kr4 s SER 184 N -1.00 6.78 0.30 -1.22 0.15 -1.26 -1.11 113.70 116.34 3kr4 s SER 184 Ca 0.16 2.22 0.03 0.00 0.70 0.00 0.00 55.95 59.06 3kr4 s SER 184 Cb -0.13 -2.56 -0.06 0.00 -1.71 0.00 0.00 66.02 61.57 3kr4 s SER 184 CO 0.05 -0.76 0.08 0.68 1.20 0.00 0.00 173.24 174.48 3kr4 s VAL 185 N 2.43 0.92 0.02 4.45 -7.23 -0.31 -4.56 120.40 116.13 3kr4 s VAL 185 Ca 0.67 -2.00 0.02 0.00 -1.81 0.00 0.00 61.98 58.86 3kr4 s VAL 185 Cb -0.34 -2.72 -0.01 0.00 0.56 0.00 0.00 36.38 33.87 3kr4 s VAL 185 CO 0.28 0.00 -0.07 0.00 -0.31 0.00 0.00 175.10 175.00 3kr4 s ALA 186 N -3.46 0.53 -0.00 1.32 0.00 -0.88 -1.78 121.76 117.48 3kr4 s ALA 186 Ca 0.36 -0.52 0.01 0.00 0.00 0.00 0.00 51.96 51.81 3kr4 s ALA 186 Cb 0.08 -0.03 -0.00 0.00 0.00 0.00 0.00 23.12 23.17 3kr4 s ALA 186 CO 0.15 0.05 -0.03 0.08 0.00 0.00 0.00 175.76 176.00 3kr4 s VAL 187 N -0.79 0.27 0.00 0.00 1.01 0.21 -0.76 120.40 120.35 3kr4 s VAL 187 Ca -0.04 -0.14 0.00 0.00 0.00 0.00 0.00 61.98 61.80 3kr4 s VAL 187 Cb -0.06 -0.24 0.00 0.00 0.00 0.00 0.00 36.38 36.08 3kr4 s VAL 187 CO 0.00 0.08 0.00 0.61 0.00 0.00 0.00 175.10 175.79 3kr4 n GLY 188 N 3.04 2.09 3.33 4.51 0.00 -0.56 -0.30 105.19 117.30 3kr4 n GLY 188 Ca -0.13 -0.80 -0.12 0.00 0.00 0.00 0.00 46.02 44.97 3kr4 n GLY 188 CO 0.00 0.00 0.00 -2.52 0.00 0.00 0.00 173.32 170.80 3kr4 s TYR 189 N -4.34 -0.26 -0.11 1.61 1.13 -0.52 -1.56 117.35 113.29 3kr4 s TYR 189 Ca 0.00 0.10 0.02 0.00 -1.41 0.00 0.00 57.07 55.79 3kr4 s TYR 189 Cb 0.00 0.26 -0.01 0.00 -1.10 0.00 0.00 41.96 41.11 3kr4 s TYR 189 CO 0.00 -0.64 -0.19 0.08 -2.51 0.00 0.00 175.55 172.28 3kr4 s VAL 190 N -3.10 2.47 0.23 -3.49 1.01 -0.42 -2.94 120.40 114.16 3kr4 s VAL 190 Ca -0.01 -0.87 -0.30 0.00 0.00 0.00 0.00 61.98 60.79 3kr4 s VAL 190 Cb 0.00 -1.99 -0.09 0.00 0.00 0.00 0.00 36.38 34.31 3kr4 s VAL 190 CO -0.07 0.55 1.28 -0.83 0.00 0.00 0.00 175.10 176.03 3kr4 s GLY 191 N 0.34 2.62 -0.17 4.51 0.00 0.56 -2.49 107.32 112.69 3kr4 s GLY 191 Ca -0.16 1.10 0.17 0.00 0.00 0.00 0.00 44.72 45.84 3kr4 s GLY 191 CO 0.08 1.98 1.31 0.00 0.00 0.00 0.00 173.10 176.47 3kr4 n GLY 193 N -0.93 -0.23 0.43 0.00 0.00 0.47 -4.48 105.19 100.45 3kr4 n GLY 193 Ca 0.20 -1.04 0.06 0.00 0.00 0.00 0.00 46.02 45.25 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 -1.15 1.56 -4.37 1.61 3.41 -1.26 -1.83 113.62 111.59 3kr4 n SER 194 Ca 0.00 -2.93 -0.34 0.00 -0.26 0.00 0.00 58.87 55.34 3kr4 n SER 194 Cb 0.00 -0.39 -0.14 0.00 -0.26 0.00 0.00 64.21 63.42 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 -2.04 3.39 0.32 -3.33 1.01 -1.26 -3.49 120.40 115.00 3kr4 s VAL 195 Ca 0.27 -0.51 0.03 0.00 0.00 0.00 0.00 61.98 61.77 3kr4 s VAL 195 Cb 0.25 -2.50 0.14 0.00 0.00 0.00 0.00 36.38 34.28 3kr4 s VAL 195 CO -0.02 0.47 1.84 0.00 0.00 0.00 0.00 175.10 177.39 3kr4 h ALA 196 N 7.38 1.30 -2.24 5.51 0.00 -1.94 -3.38 119.26 125.88 3kr4 h ALA 196 Ca -0.34 -0.23 -0.66 0.00 0.00 0.00 0.00 54.91 53.68 3kr4 h ALA 196 Cb 1.18 -0.15 -0.16 0.00 0.00 0.00 0.00 17.79 18.66 3kr4 h ALA 196 CO 0.60 0.47 0.04 -0.51 0.00 0.00 0.00 179.25 179.84 3kr4 s ASP 197 N -6.73 6.29 0.03 0.00 1.11 -1.26 -4.62 116.67 111.49 3kr4 s ASP 197 Ca -0.08 -0.40 -0.30 0.00 0.18 0.00 0.00 52.55 51.95 3kr4 s ASP 197 Cb 0.15 -2.29 -0.04 0.00 1.07 0.00 0.00 42.92 41.81 3kr4 s ASP 197 CO 0.77 -0.71 0.99 -0.76 1.18 0.00 0.00 175.17 176.64 3kr4 s LEU 198 N 2.63 4.40 0.86 1.23 2.01 -1.26 -5.06 118.68 123.49 3kr4 s LEU 198 Ca 0.20 1.72 -0.12 0.00 0.01 0.00 0.00 54.13 55.94 3kr4 s LEU 198 Cb -0.15 -3.58 0.11 0.00 0.01 0.00 0.00 46.19 42.59 3kr4 s LEU 198 CO 0.17 -0.23 1.15 -0.94 1.01 0.00 0.00 176.35 177.51 3kr4 s SER 199 N 0.78 3.99 0.25 2.29 1.04 -1.26 -4.85 113.70 115.94 3kr4 s SER 199 Ca 0.51 0.92 -0.04 0.00 0.48 0.00 0.00 55.95 57.83 3kr4 s SER 199 Cb -0.22 -1.49 0.29 0.00 0.10 0.00 0.00 66.02 64.71 3kr4 s SER 199 CO 0.29 -2.25 1.77 1.05 0.98 0.00 0.00 173.24 175.08 3kr4 h GLU 200 N -1.29 0.91 -0.32 4.02 -0.00 -1.97 -0.24 114.58 115.69 3kr4 h GLU 200 Ca -0.49 -0.22 0.04 0.00 -0.00 0.00 0.00 59.36 58.70 3kr4 h GLU 200 Cb 1.33 -0.12 -0.04 0.00 -0.00 0.00 0.00 28.75 29.92 3kr4 h GLU 200 CO 0.63 0.84 0.08 0.00 -0.00 0.00 0.00 179.01 180.57 3kr4 h ALA 201 N 1.24 0.35 -0.25 1.06 0.00 -1.94 -0.26 119.26 119.46 3kr4 h ALA 201 Ca 0.18 0.05 0.01 0.00 0.00 0.00 0.00 54.91 55.15 3kr4 h ALA 201 Cb 0.38 0.06 -0.02 0.00 0.00 0.00 0.00 17.79 18.21 3kr4 h ALA 201 CO 0.01 -0.32 0.14 -0.44 0.00 0.00 0.00 179.25 178.64 3kr4 h ASP 202 N 0.20 0.23 -0.52 0.00 3.32 -1.81 -2.41 116.42 115.42 3kr4 h ASP 202 Ca 0.15 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.20 3kr4 h ASP 202 Cb 0.15 -0.04 -0.03 0.00 0.22 0.00 0.00 39.33 39.63 3kr4 h ASP 202 CO -0.18 0.17 0.34 -0.03 -1.72 0.00 0.00 179.24 177.81 3kr4 h MET 203 N 0.29 0.70 -0.59 3.56 4.05 -0.81 -1.59 114.93 120.54 3kr4 h MET 203 Ca 0.10 -0.05 0.01 0.00 -0.28 0.00 0.00 59.70 59.48 3kr4 h MET 203 Cb 0.00 -0.16 -0.03 0.00 -0.80 0.00 0.00 31.60 30.61 3kr4 h MET 203 CO -0.05 0.47 0.38 0.87 0.23 0.00 0.00 176.91 178.82 3kr4 h LYS 204 N 0.72 0.75 -0.73 0.39 6.56 -0.62 -0.87 116.57 122.76 3kr4 h LYS 204 Ca 0.19 -0.05 -0.06 0.00 -1.06 0.00 0.00 60.65 59.67 3kr4 h LYS 204 Cb -0.06 -0.17 -0.03 0.00 -0.57 0.00 0.00 32.23 31.40 3kr4 h LYS 204 CO -0.04 0.50 0.20 0.00 -2.06 0.00 0.00 179.45 178.05 3kr4 h ARG 205 N 0.77 1.15 -0.06 3.15 3.08 -0.85 -0.51 114.38 121.12 3kr4 h ARG 205 Ca 0.23 -0.26 0.01 0.00 0.07 0.00 0.00 59.98 60.03 3kr4 h ARG 205 Cb -0.05 -0.16 -0.01 0.00 0.08 0.00 0.00 29.97 29.83 3kr4 h ARG 205 CO -0.07 0.99 -0.02 0.28 -1.07 0.00 0.00 179.97 180.09 3kr4 h VAL 206 N 1.10 0.93 -0.64 2.04 2.07 -1.21 -2.26 116.25 118.27 3kr4 h VAL 206 Ca 0.23 0.00 0.00 0.00 0.82 0.00 0.00 66.70 67.75 3kr4 h VAL 206 Cb 0.34 0.93 -0.03 0.00 -1.52 0.00 0.00 31.29 31.01 3kr4 h VAL 206 CO -0.00 0.00 0.41 0.58 0.02 0.00 0.00 177.57 178.57 3kr4 h VAL 207 N -0.01 1.18 -0.85 2.57 2.07 -0.85 -1.60 116.25 118.76 3kr4 h VAL 207 Ca 0.03 -0.36 0.02 0.00 0.82 0.00 0.00 66.70 67.21 3kr4 h VAL 207 Cb 0.05 0.26 -0.05 0.00 -1.52 0.00 0.00 31.29 30.04 3kr4 h VAL 207 CO -0.06 0.18 0.56 -0.07 0.02 0.00 0.00 177.57 178.19 3kr4 h LEU 208 N 0.87 0.95 -0.50 2.57 4.07 -0.99 0.31 115.31 122.60 3kr4 h LEU 208 Ca 0.23 -0.02 -0.05 0.00 0.08 0.00 0.00 57.88 58.12 3kr4 h LEU 208 Cb -0.06 -0.23 -0.02 0.00 1.08 0.00 0.00 40.66 41.43 3kr4 h LEU 208 CO -0.05 0.67 0.10 -1.28 -1.08 0.00 0.00 178.44 176.81 3kr4 h SER 209 N 1.12 0.78 -0.33 -0.43 0.87 -1.06 -0.98 113.55 113.52 3kr4 h SER 209 Ca 0.32 -0.25 0.01 0.00 -1.23 0.00 0.00 61.79 60.65 3kr4 h SER 209 Cb -0.08 -0.21 -0.02 0.00 -0.44 0.00 0.00 62.40 61.66 3kr4 h SER 209 CO -0.09 0.82 0.20 0.25 -0.53 0.00 0.00 176.83 177.49 3kr4 h LEU 210 N 0.69 0.33 -1.12 2.23 5.85 -0.47 -3.05 115.31 119.78 3kr4 h LEU 210 Ca 0.15 -0.00 -0.01 0.00 0.84 0.00 0.00 57.88 58.87 3kr4 h LEU 210 Cb 0.37 -0.07 -0.04 0.00 0.37 0.00 0.00 40.66 41.29 3kr4 h LEU 210 CO 0.01 0.24 0.47 0.58 -0.34 0.00 0.00 178.44 179.39 3kr4 h VAL 211 N 0.41 1.22 -0.80 1.05 2.07 -0.17 -1.56 116.25 118.47 3kr4 h VAL 211 Ca 0.13 -0.50 0.11 0.00 0.82 0.00 0.00 66.70 67.26 3kr4 h VAL 211 Cb -0.01 0.12 -0.08 0.00 -1.52 0.00 0.00 31.29 29.80 3kr4 h VAL 211 CO -0.05 0.23 0.42 0.74 0.02 0.00 0.00 177.57 178.94 3kr4 h THR 212 N 1.09 0.83 -0.50 2.57 2.02 -1.08 0.13 112.91 117.96 3kr4 h THR 212 Ca 0.28 -0.23 -0.07 0.00 0.77 0.00 0.00 66.41 67.16 3kr4 h THR 212 Cb -0.03 0.09 -0.02 0.00 -1.74 0.00 0.00 68.15 66.45 3kr4 h THR 212 CO -0.05 0.12 0.02 0.24 0.37 0.00 0.00 175.52 176.23 3kr4 h MET 213 N 0.68 0.86 -0.44 6.66 2.07 -1.30 -3.16 114.93 120.30 3kr4 h MET 213 Ca 0.41 -0.26 -0.08 0.00 -2.07 0.00 0.00 59.70 57.69 3kr4 h MET 213 Cb 0.47 -0.08 -0.02 0.00 -1.87 0.00 0.00 31.60 30.09 3kr4 h MET 213 CO -0.30 0.89 -0.06 -0.07 1.07 0.00 0.00 176.91 178.44 3kr4 h LEU 214 N 0.73 0.74 0.00 1.22 3.38 -0.59 -1.44 115.31 119.35 3kr4 h LEU 214 Ca 0.14 -0.20 0.00 0.00 0.09 0.00 0.00 57.88 57.92 3kr4 h LEU 214 Cb 0.48 -0.20 0.00 0.00 0.09 0.00 0.00 40.66 41.03 3kr4 h LEU 214 CO 0.02 0.84 0.00 1.41 0.09 0.00 0.00 178.44 180.81 3kr4 n HIS 215 N -4.19 0.00 -0.26 1.13 8.25 0.37 -2.28 115.22 118.23 3kr4 n HIS 215 Ca 0.02 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.48 3kr4 n HIS 215 Cb 0.33 -0.26 0.00 0.00 1.12 0.00 0.00 29.99 31.18 3kr4 n HIS 215 CO 0.00 0.00 0.00 -0.25 0.64 0.00 0.00 176.34 176.73 3kr4 n ASP 216 N -1.26 1.36 -4.10 0.41 9.92 -0.78 -4.38 116.55 117.71 3kr4 n ASP 216 Ca 0.08 -1.62 -0.15 0.00 -0.53 0.00 0.00 54.79 52.57 3kr4 n ASP 216 Cb 0.12 0.00 0.04 0.00 -0.64 0.00 0.00 41.12 40.64 3kr4 n ASP 216 CO 0.00 0.00 0.00 -3.20 0.13 0.00 0.00 177.20 174.13 3kr4 n ASN 217 N -0.31 1.69 0.00 -2.24 5.15 -0.61 -4.86 115.26 114.08 3kr4 n ASN 217 Ca 0.00 -2.17 0.00 0.00 -0.60 0.00 0.00 54.58 51.81 3kr4 n ASN 217 Cb 0.28 -0.24 0.00 0.00 -0.53 0.00 0.00 39.78 39.28 3kr4 n ASN 217 CO 0.00 0.00 0.00 0.29 1.40 0.00 0.00 177.26 178.95 3kr4 n LYS 218 N -1.80 0.00 -2.18 1.20 5.02 -1.26 -2.86 118.16 116.27 3kr4 n LYS 218 Ca 0.09 0.00 -0.38 0.00 -2.02 0.00 0.00 58.31 56.00 3kr4 n LYS 218 Cb 0.44 -0.03 -0.00 0.00 -0.02 0.00 0.00 35.03 35.42 3kr4 n LYS 218 CO 0.00 0.00 0.00 -0.51 -0.52 0.00 0.00 177.40 176.37 3kr4 s LEU 219 N 0.00 4.03 0.41 -0.35 1.43 -1.26 -4.70 118.68 118.24 3kr4 s LEU 219 Ca 0.00 2.40 0.19 0.00 -1.03 0.00 0.00 54.13 55.69 3kr4 s LEU 219 Cb 0.00 -4.19 0.87 0.00 0.03 0.00 0.00 46.19 42.90 3kr4 s LEU 219 CO 0.00 -0.96 1.83 -1.28 0.23 0.00 0.00 176.35 176.17 3kr4 h SER 220 N 2.10 0.00 -4.33 2.29 0.87 -1.94 -3.42 113.55 109.12 3kr4 h SER 220 Ca -0.49 0.00 -0.55 0.00 -1.23 0.00 0.00 61.79 59.51 3kr4 h SER 220 Cb 1.25 0.00 -0.29 0.00 -0.44 0.00 0.00 62.40 62.92 3kr4 h SER 220 CO 0.60 0.32 -0.84 -0.75 -0.53 0.00 0.00 176.83 175.63 3kr4 s LYS 221 N -3.89 1.43 -0.11 2.24 2.20 -1.26 -1.26 119.74 119.10 3kr4 s LYS 221 Ca -0.01 -0.64 -0.02 0.00 -0.36 0.00 0.00 55.97 54.93 3kr4 s LYS 221 Cb 0.12 -1.39 -0.03 0.00 -1.51 0.00 0.00 37.83 35.02 3kr4 s LYS 221 CO 0.67 0.38 -0.03 -1.17 -0.36 0.00 0.00 175.35 174.84 3kr4 s LEU 222 N -0.44 3.34 -0.11 5.43 2.96 -0.76 -0.86 118.68 128.25 3kr4 s LEU 222 Ca 0.07 -0.01 0.03 0.00 -0.22 0.00 0.00 54.13 54.01 3kr4 s LEU 222 Cb -0.07 -1.77 0.00 0.00 0.50 0.00 0.00 46.19 44.86 3kr4 s LEU 222 CO -0.01 0.29 -0.23 -0.89 -1.32 0.00 0.00 176.35 174.20 3kr4 s THR 223 N -0.37 1.99 -0.18 3.68 2.01 0.79 -0.01 115.64 123.54 3kr4 s THR 223 Ca 0.06 -0.97 -0.01 0.00 0.31 0.00 0.00 61.69 61.08 3kr4 s THR 223 Cb -0.12 -1.73 -0.00 0.00 0.01 0.00 0.00 72.50 70.65 3kr4 s THR 223 CO 0.02 0.54 -0.11 -0.69 -0.69 0.00 0.00 174.62 173.69 3kr4 s VAL 224 N 0.49 2.89 -0.31 3.82 1.01 0.36 -0.21 120.40 128.45 3kr4 s VAL 224 Ca -0.16 -0.67 -0.08 0.00 0.00 0.00 0.00 61.98 61.07 3kr4 s VAL 224 Cb -0.17 -2.26 0.01 0.00 0.00 0.00 0.00 36.38 33.95 3kr4 s VAL 224 CO 0.06 0.48 0.12 -0.69 0.00 0.00 0.00 175.10 175.08 3kr4 s VAL 225 N 1.12 4.27 -0.78 2.92 1.01 -0.10 -1.36 120.40 127.49 3kr4 s VAL 225 Ca 0.01 -0.63 -0.22 0.00 0.00 0.00 0.00 61.98 61.13 3kr4 s VAL 225 Cb -0.14 -3.23 0.08 0.00 0.00 0.00 0.00 36.38 33.08 3kr4 s VAL 225 CO -0.03 0.02 1.11 -0.36 0.00 0.00 0.00 175.10 175.84 3kr4 s PHE 226 N 1.55 2.70 -0.36 5.22 0.40 -0.06 -0.88 117.98 126.54 3kr4 s PHE 226 Ca 0.03 -0.71 0.02 0.00 -0.60 0.00 0.00 56.93 55.68 3kr4 s PHE 226 Cb -0.17 -4.39 0.47 0.00 0.51 0.00 0.00 43.02 39.43 3kr4 s PHE 226 CO 0.04 -1.72 1.75 0.39 0.70 0.00 0.00 175.22 176.39 3kr4 n GLU 227 N 7.85 1.99 -4.37 0.44 1.02 -0.75 -4.71 120.64 122.11 3kr4 n GLU 227 Ca 0.08 -2.27 -0.18 0.00 -0.02 0.00 0.00 57.16 54.77 3kr4 n GLU 227 Cb 0.48 -1.89 -0.10 0.00 -0.02 0.00 0.00 31.44 29.90 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 -2.66 1.02 -0.28 -3.67 -4.36 -1.24 -4.52 121.20 105.48 3kr4 s ILE 228 Ca 0.43 -2.02 -0.07 0.00 -0.26 0.00 0.00 60.65 58.73 3kr4 s ILE 228 Cb 0.36 -2.54 -0.00 0.00 1.25 0.00 0.00 42.46 41.53 3kr4 s ILE 228 CO 0.06 -0.17 0.08 0.21 0.24 0.00 0.00 174.94 175.37 3kr4 s ASN 229 N -3.37 5.15 0.06 4.36 2.47 -1.26 -4.94 114.94 117.41 3kr4 s ASN 229 Ca 0.33 -0.54 0.07 0.00 0.42 0.00 0.00 52.86 53.13 3kr4 s ASN 229 Cb 0.07 -1.90 -0.03 0.00 -1.45 0.00 0.00 41.25 37.94 3kr4 s ASN 229 CO 0.12 -0.15 -0.18 0.68 -3.72 0.00 0.00 177.10 173.85 3kr4 s VAL 230 N 1.55 1.44 0.84 -5.21 -7.23 -1.26 -4.73 120.40 105.79 3kr4 s VAL 230 Ca 0.04 -1.26 -0.10 0.00 -1.81 0.00 0.00 61.98 58.85 3kr4 s VAL 230 Cb -0.16 -1.30 0.14 0.00 0.56 0.00 0.00 36.38 35.61 3kr4 s VAL 230 CO 0.03 0.01 1.17 1.51 -0.31 0.00 0.00 175.10 177.51 3kr4 s ASP 231 N -1.45 3.92 0.16 4.85 3.84 -1.26 -4.80 116.67 121.93 3kr4 s ASP 231 Ca 0.04 0.25 -0.13 0.00 -0.00 0.00 0.00 52.55 52.71 3kr4 s ASP 231 Cb -0.09 -0.55 0.06 0.00 -1.38 0.00 0.00 42.92 40.95 3kr4 s ASP 231 CO 0.02 -2.20 1.75 0.11 -0.00 0.00 0.00 175.17 174.85 3kr4 h LYS 232 N -1.11 0.78 -0.69 2.11 1.57 -1.99 0.76 116.57 118.00 3kr4 h LYS 232 Ca -0.43 -0.12 -0.05 0.00 -1.87 0.00 0.00 60.65 58.18 3kr4 h LYS 232 Cb 1.27 -0.14 -0.03 0.00 0.08 0.00 0.00 32.23 33.41 3kr4 h LYS 232 CO 0.47 0.65 0.24 -0.91 -0.57 0.00 0.00 179.45 179.32 3kr4 h ASN 233 N 0.73 0.97 0.11 0.86 2.35 -1.94 -0.90 115.58 117.76 3kr4 h ASN 233 Ca 0.19 -0.16 -0.17 0.00 -0.55 0.00 0.00 56.30 55.61 3kr4 h ASN 233 Cb 0.12 -0.25 -0.01 0.00 0.05 0.00 0.00 38.32 38.23 3kr4 h ASN 233 CO -0.02 0.89 -0.60 0.25 -1.65 0.00 0.00 177.43 176.29 3kr4 h LEU 234 N 1.01 0.56 -0.64 1.61 5.85 -1.78 -0.81 115.31 121.11 3kr4 h LEU 234 Ca 0.23 -0.32 -0.02 0.00 0.84 0.00 0.00 57.88 58.61 3kr4 h LEU 234 Cb 0.25 -0.16 -0.03 0.00 0.37 0.00 0.00 40.66 41.09 3kr4 h LEU 234 CO -0.01 1.03 0.31 0.15 -0.34 0.00 0.00 178.44 179.58 3kr4 h PHE 235 N 0.37 0.91 -0.31 1.25 3.57 -0.60 0.23 116.94 122.36 3kr4 h PHE 235 Ca -0.00 -0.04 -0.00 0.00 3.53 0.00 0.00 57.97 61.45 3kr4 h PHE 235 Cb 1.15 -0.28 -0.01 0.00 2.79 0.00 0.00 35.95 39.59 3kr4 h PHE 235 CO 0.04 0.68 0.18 -0.09 -2.23 0.00 0.00 178.31 176.90 3kr4 h ARG 236 N 0.88 0.41 -0.49 1.11 2.43 -1.01 -2.07 114.38 115.64 3kr4 h ARG 236 Ca 0.22 -0.04 0.08 0.00 -0.81 0.00 0.00 59.98 59.43 3kr4 h ARG 236 Cb 0.11 -0.09 -0.06 0.00 -0.42 0.00 0.00 29.97 29.51 3kr4 h ARG 236 CO -0.03 0.32 0.13 0.35 -1.51 0.00 0.00 179.97 179.23 3kr4 h PHE 237 N 0.39 0.22 -0.37 2.20 3.57 -0.81 0.49 116.94 122.63 3kr4 h PHE 237 Ca 0.11 0.03 0.08 0.00 3.53 0.00 0.00 57.97 61.72 3kr4 h PHE 237 Cb 0.01 -0.03 -0.09 0.00 2.79 0.00 0.00 35.95 38.64 3kr4 h PHE 237 CO -0.04 0.04 -0.28 0.35 -2.23 0.00 0.00 178.31 176.15 3kr4 h PHE 238 N 0.28 -0.75 -0.14 0.41 3.57 -0.32 0.38 116.94 120.37 3kr4 h PHE 238 Ca 0.24 0.05 0.01 0.00 3.53 0.00 0.00 57.97 61.80 3kr4 h PHE 238 Cb 0.29 0.39 -0.01 0.00 2.79 0.00 0.00 35.95 39.40 3kr4 h PHE 238 CO -0.19 -0.35 0.06 -0.07 -2.23 0.00 0.00 178.31 175.52 3kr4 h LEU 239 N -0.22 0.08 -0.64 0.59 3.38 -0.82 0.44 115.31 118.11 3kr4 h LEU 239 Ca 0.17 0.01 0.01 0.00 0.09 0.00 0.00 57.88 58.17 3kr4 h LEU 239 Cb 0.50 -0.00 -0.04 0.00 0.09 0.00 0.00 40.66 41.22 3kr4 h LEU 239 CO -0.50 0.07 0.41 -0.33 0.09 0.00 0.00 178.44 178.18 3kr4 h GLU 240 N 0.13 0.81 -0.30 1.13 5.08 -0.63 0.45 114.58 121.25 3kr4 h GLU 240 Ca 0.06 -0.05 -0.17 0.00 -1.00 0.00 0.00 59.36 58.20 3kr4 h GLU 240 Cb 0.02 -0.18 -0.00 0.00 0.50 0.00 0.00 28.75 29.09 3kr4 h GLU 240 CO -0.05 0.54 -0.49 1.15 -1.00 0.00 0.00 179.01 179.16 3kr4 h THR 241 N 0.83 1.28 0.21 1.13 2.02 -0.76 -0.09 112.91 117.53 3kr4 h THR 241 Ca 0.24 -1.67 0.01 0.00 0.77 0.00 0.00 66.41 65.76 3kr4 h THR 241 Cb -0.05 1.60 -0.03 0.00 -1.74 0.00 0.00 68.15 67.93 3kr4 h THR 241 CO -0.07 0.55 -0.28 0.25 0.37 0.00 0.00 175.52 176.33 3kr4 h LEU 242 N 0.64 -0.78 0.02 2.58 5.85 -0.51 0.44 115.31 123.56 3kr4 h LEU 242 Ca 0.02 0.08 0.02 0.00 0.84 0.00 0.00 57.88 58.84 3kr4 h LEU 242 Cb 1.09 0.28 -0.03 0.00 0.37 0.00 0.00 40.66 42.38 3kr4 h LEU 242 CO 0.11 -0.39 -0.14 -0.26 -0.34 0.00 0.00 178.44 177.42 3kr4 h PHE 243 N -0.55 -0.35 -0.22 1.25 0.04 -0.80 0.18 116.94 116.49 3kr4 h PHE 243 Ca 0.01 0.01 0.02 0.00 2.80 0.00 0.00 57.97 60.80 3kr4 h PHE 243 Cb 0.54 0.15 -0.02 0.00 2.20 0.00 0.00 35.95 38.82 3kr4 h PHE 243 CO -0.21 -0.21 0.09 -0.92 -0.60 0.00 0.00 178.31 176.46 3kr4 h TYR 244 N -0.24 0.17 0.00 -0.55 3.20 -0.90 -1.96 116.97 116.70 3kr4 h TYR 244 Ca 0.04 0.01 -0.10 0.00 3.14 0.00 0.00 58.73 61.82 3kr4 h TYR 244 Cb 0.29 -0.05 -0.01 0.00 1.54 0.00 0.00 36.73 38.50 3kr4 h TYR 244 CO -0.18 0.09 -0.48 0.93 -1.64 0.00 0.00 178.16 176.88 3kr4 h GLU 245 N 0.21 0.00 -0.11 1.82 4.39 -0.75 -3.19 114.58 116.95 3kr4 h GLU 245 Ca 0.09 0.00 -0.24 0.00 0.34 0.00 0.00 59.36 59.55 3kr4 h GLU 245 Cb 0.04 0.00 0.01 0.00 -0.10 0.00 0.00 28.75 28.70 3kr4 h GLU 245 CO -0.07 0.48 -0.86 -0.92 -1.16 0.00 0.00 179.01 176.48 3kr4 h TYR 246 N 0.00 1.08 -2.79 4.33 3.20 -0.74 -3.44 116.97 118.61 3kr4 h TYR 246 Ca -0.00 -0.51 -0.53 0.00 3.14 0.00 0.00 58.73 60.82 3kr4 h TYR 246 Cb 0.94 -0.15 0.02 0.00 1.54 0.00 0.00 36.73 39.07 3kr4 h TYR 246 CO 0.00 1.34 0.92 1.41 -1.64 0.00 0.00 178.16 180.19 3kr4 s MET 247 N -3.63 4.23 -0.13 1.82 1.75 -0.75 -5.00 119.30 117.58 3kr4 s MET 247 Ca -0.10 2.24 -0.01 0.00 -1.25 0.00 0.00 55.69 56.57 3kr4 s MET 247 Cb 0.08 -3.48 -0.02 0.00 2.84 0.00 0.00 34.83 34.25 3kr4 s MET 247 CO 0.91 -0.65 -0.11 0.95 -0.65 0.00 0.00 175.02 175.47 3kr4 s THR 248 N 2.18 3.27 -0.58 10.11 -4.23 -1.26 -4.98 115.64 120.15 3kr4 s THR 248 Ca 0.70 -0.59 -0.28 0.00 -1.18 0.00 0.00 61.69 60.35 3kr4 s THR 248 Cb -0.38 -2.39 0.03 0.00 1.34 0.00 0.00 72.50 71.10 3kr4 s THR 248 CO 0.31 0.52 1.17 -0.62 -0.54 0.00 0.00 174.62 175.46 3kr4 s ASP 249 N 0.26 6.43 -0.17 3.99 -1.08 -1.26 -4.89 116.67 119.95 3kr4 s ASP 249 Ca -0.08 0.05 0.17 0.00 -0.52 0.00 0.00 52.55 52.17 3kr4 s ASP 249 Cb -0.15 -2.54 0.46 0.00 -1.46 0.00 0.00 42.92 39.22 3kr4 s ASP 249 CO 0.05 -1.47 1.34 -0.62 0.52 0.00 0.00 175.17 174.98 3kr4 n GLU 250 N 8.39 2.39 -0.11 4.34 1.02 -1.26 -4.71 120.64 130.70 3kr4 n GLU 250 Ca 0.08 -2.77 0.12 0.00 -0.02 0.00 0.00 57.16 54.56 3kr4 n GLU 250 Cb 0.49 -1.74 0.49 0.00 -0.02 0.00 0.00 31.44 30.66 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 1.23 0.43 -0.35 3.49 3.08 -1.98 -2.46 114.38 117.82 3kr4 h ARG 251 Ca 0.00 -0.03 0.00 0.00 0.07 0.00 0.00 59.98 60.03 3kr4 h ARG 251 Cb 1.31 -0.10 0.00 0.00 0.08 0.00 0.00 29.97 31.27 3kr4 h ARG 251 CO 0.16 0.28 0.00 1.19 -1.07 0.00 0.00 179.97 180.53 3kr4 n PHE 252 N -4.47 0.45 -3.32 3.04 3.01 -1.26 -4.95 117.46 109.96 3kr4 n PHE 252 Ca 0.11 -0.25 -0.34 0.00 1.01 0.00 0.00 57.45 57.99 3kr4 n PHE 252 Cb 0.39 -0.00 -0.06 0.00 -0.01 0.00 0.00 39.48 39.81 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 -1.41 3.95 -0.30 -1.08 -0.14 -0.93 -5.27 119.74 114.55 3kr4 s LYS 253 Ca 0.35 0.48 0.11 0.00 -1.36 0.00 0.00 55.97 55.55 3kr4 s LYS 253 Cb 0.21 -2.74 0.77 0.00 -1.68 0.00 0.00 37.83 34.40 3kr4 s LYS 253 CO 0.29 0.36 1.80 -1.13 -0.76 0.00 0.00 175.35 175.91 3kr4 n SER 254 N 0.25 5.11 -4.83 2.83 3.41 -1.26 -5.07 113.62 114.06 3kr4 n SER 254 Ca -0.01 -3.15 -0.37 0.00 -0.26 0.00 0.00 58.87 55.08 3kr4 n SER 254 Cb 0.52 -0.74 -0.06 0.00 -0.26 0.00 0.00 64.21 63.68 3kr4 n SER 254 CO 0.00 0.00 0.00 0.20 -0.16 0.00 0.00 175.04 175.08 3kr4 s ASN 258 N -0.94 6.87 0.00 4.04 -0.87 -1.26 -5.18 114.94 117.61 3kr4 s ASN 258 Ca 0.55 1.06 0.17 0.00 -1.57 0.00 0.00 52.86 53.07 3kr4 s ASN 258 Cb 0.44 -2.28 0.93 0.00 -0.02 0.00 0.00 41.25 40.32 3kr4 s ASN 258 CO 0.14 0.23 1.61 1.33 -2.57 0.00 0.00 177.10 177.85 3kr4 n VAL 259 N 1.40 0.03 0.71 1.60 0.24 -1.26 -3.99 118.33 117.06 3kr4 n VAL 259 Ca -0.10 -0.05 0.12 0.00 -2.04 0.00 0.00 64.34 62.27 3kr4 n VAL 259 Cb 0.52 -0.17 0.14 0.00 -1.47 0.00 0.00 33.84 32.86 3kr4 n VAL 259 CO 0.00 0.00 0.00 0.59 -2.14 0.00 0.00 176.83 175.28 3kr4 n ASN 260 N -0.61 0.62 -3.93 -1.34 3.02 -1.26 -4.99 115.26 106.77 3kr4 n ASN 260 Ca 0.13 -0.11 -0.09 0.00 -0.03 0.00 0.00 54.58 54.47 3kr4 n ASN 260 Cb 0.09 0.39 -0.06 0.00 -0.61 0.00 0.00 39.78 39.60 3kr4 n ASN 260 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 3kr4 s MET 261 N -3.12 1.34 0.02 3.52 0.23 -1.25 -3.97 119.30 116.06 3kr4 s MET 261 Ca 0.07 -1.14 0.04 0.00 -1.03 0.00 0.00 55.69 53.62 3kr4 s MET 261 Cb 0.15 0.44 -0.01 0.00 -1.53 0.00 0.00 34.83 33.87 3kr4 s MET 261 CO 0.74 -0.53 -0.11 -2.00 -2.03 0.00 0.00 175.02 171.09 3kr4 s GLU 262 N -3.97 0.84 0.15 3.16 2.56 -1.13 -4.76 118.70 115.54 3kr4 s GLU 262 Ca 0.18 -0.56 -0.31 0.00 0.00 0.00 0.00 54.97 54.27 3kr4 s GLU 262 Cb 0.01 -0.80 -0.11 0.00 2.00 0.00 0.00 34.13 35.23 3kr4 s GLU 262 CO 0.03 0.21 1.78 0.71 -0.56 0.00 0.00 175.26 177.43 3kr4 s TYR 263 N -0.60 2.43 0.65 5.30 2.02 -1.26 -4.61 117.35 121.28 3kr4 s TYR 263 Ca 0.02 0.12 -0.17 0.00 -0.37 0.00 0.00 57.07 56.66 3kr4 s TYR 263 Cb -0.06 -4.16 -0.03 0.00 -0.40 0.00 0.00 41.96 37.31 3kr4 s TYR 263 CO 0.00 -4.63 1.00 0.44 -1.57 0.00 0.00 175.55 170.79 3kr4 n ILE 264 N 4.46 3.67 0.48 2.71 -5.35 -1.26 -4.94 119.36 119.12 3kr4 n ILE 264 Ca 0.17 -0.47 0.11 0.00 -0.27 0.00 0.00 62.75 62.29 3kr4 n ILE 264 Cb 0.37 -1.17 -0.13 0.00 -1.74 0.00 0.00 39.64 36.97 3kr4 n ILE 264 CO 0.00 0.00 0.00 0.29 -1.76 0.00 0.00 176.55 175.08 3kr4 n LYS 265 N -1.38 0.34 -3.92 6.28 4.76 -0.39 -4.66 118.16 119.19 3kr4 n LYS 265 Ca 0.14 -0.09 -0.14 0.00 -2.87 0.00 0.00 58.31 55.35 3kr4 n LYS 265 Cb 0.48 -1.52 -0.15 0.00 -1.84 0.00 0.00 35.03 32.01 3kr4 n LYS 265 CO 0.00 0.00 0.00 -1.01 -1.37 0.00 0.00 177.40 175.02 3kr4 s HIS 266 N -3.26 0.13 -0.16 2.13 3.76 -1.14 -1.28 115.29 115.47 3kr4 s HIS 266 Ca 0.00 0.00 0.00 0.00 -0.15 0.00 0.00 55.06 54.91 3kr4 s HIS 266 Cb 0.15 -0.13 0.03 0.00 1.11 0.00 0.00 32.58 33.74 3kr4 s HIS 266 CO 0.88 -0.03 -0.11 -1.17 -0.85 0.00 0.00 174.74 173.46 3kr4 s LEU 267 N 0.23 1.78 -0.12 0.89 2.96 0.54 -1.83 118.68 123.14 3kr4 s LEU 267 Ca -0.02 -0.59 -0.06 0.00 -0.22 0.00 0.00 54.13 53.24 3kr4 s LEU 267 Cb -0.04 -1.13 -0.04 0.00 0.50 0.00 0.00 46.19 45.49 3kr4 s LEU 267 CO -0.01 -0.10 0.12 -0.83 -1.32 0.00 0.00 176.35 174.21 3kr4 s GLY 268 N 1.50 2.10 -0.07 7.98 0.00 0.98 -0.64 107.32 119.18 3kr4 s GLY 268 Ca 0.03 -0.67 0.02 0.00 0.00 0.00 0.00 44.72 44.09 3kr4 s GLY 268 CO -0.09 -0.40 -0.10 0.14 0.00 0.00 0.00 173.10 172.64 3kr4 s VAL 269 N -0.98 1.01 -0.17 1.40 1.01 -0.17 -0.49 120.40 122.01 3kr4 s VAL 269 Ca 0.15 -0.38 -0.04 0.00 0.00 0.00 0.00 61.98 61.70 3kr4 s VAL 269 Cb -0.12 -0.95 -0.03 0.00 0.00 0.00 0.00 36.38 35.28 3kr4 s VAL 269 CO 0.04 0.33 -0.03 -0.31 0.00 0.00 0.00 175.10 175.13 3kr4 s TYR 270 N 0.88 3.03 0.02 5.22 1.51 -0.46 0.46 117.35 128.02 3kr4 s TYR 270 Ca -0.11 -0.35 -0.27 0.00 -1.01 0.00 0.00 57.07 55.33 3kr4 s TYR 270 Cb -0.15 -2.00 0.07 0.00 -0.11 0.00 0.00 41.96 39.77 3kr4 s TYR 270 CO 0.01 -0.10 0.62 -1.50 -1.11 0.00 0.00 175.55 173.48 3kr4 s ILE 271 N 0.56 0.01 0.28 2.71 2.07 -0.72 -0.88 121.20 125.22 3kr4 s ILE 271 Ca -0.02 -0.05 -0.29 0.00 -1.41 0.00 0.00 60.65 58.88 3kr4 s ILE 271 Cb -0.14 -0.99 -0.09 0.00 0.13 0.00 0.00 42.46 41.37 3kr4 s ILE 271 CO 0.02 -0.03 1.01 0.21 -1.91 0.00 0.00 174.94 174.25 3kr4 s ASN 272 N -1.74 7.41 -1.23 4.50 2.47 -1.26 -1.95 114.94 123.13 3kr4 s ASN 272 Ca -0.07 2.07 -0.06 0.00 0.42 0.00 0.00 52.86 55.22 3kr4 s ASN 272 Cb -0.00 -2.61 0.01 0.00 -1.45 0.00 0.00 41.25 37.19 3kr4 s ASN 272 CO 0.02 -0.02 1.06 0.59 -3.72 0.00 0.00 177.10 175.03 3kr4 n ASN 273 N 1.17 -4.90 -0.35 -4.21 3.02 -1.26 -4.91 115.26 103.81 3kr4 n ASN 273 Ca -0.01 -0.53 0.30 0.00 -0.03 0.00 0.00 54.58 54.32 3kr4 n ASN 273 Cb 0.47 -4.80 0.57 0.00 -0.61 0.00 0.00 39.78 35.41 3kr4 n ASN 273 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 3kr4 h ALA 274 N 0.92 2.23 -0.84 5.41 0.00 -1.77 -2.27 119.26 122.95 3kr4 h ALA 274 Ca -0.54 0.21 0.04 0.00 0.00 0.00 0.00 54.91 54.61 3kr4 h ALA 274 Cb 1.34 0.24 -0.05 0.00 0.00 0.00 0.00 17.79 19.32 3kr4 h ALA 274 CO 0.51 -0.92 0.54 -0.44 0.00 0.00 0.00 179.25 178.93 3kr4 h ASP 275 N 0.13 0.88 0.58 0.00 3.32 -1.91 -2.24 116.42 117.19 3kr4 h ASP 275 Ca 0.80 -0.00 -0.03 0.00 0.02 0.00 0.00 57.03 57.83 3kr4 h ASP 275 Cb 2.13 -0.19 -0.00 0.00 0.22 0.00 0.00 39.33 41.49 3kr4 h ASP 275 CO -0.63 0.60 -0.12 0.71 -1.72 0.00 0.00 179.24 178.08 3kr4 h THR 276 N 1.03 0.43 0.00 0.35 1.35 -1.79 -3.14 112.91 111.14 3kr4 h THR 276 Ca 0.34 -0.65 0.00 0.00 -0.55 0.00 0.00 66.41 65.55 3kr4 h THR 276 Cb 0.04 1.46 0.00 0.00 -1.73 0.00 0.00 68.15 67.92 3kr4 h THR 276 CO -0.13 0.12 -0.92 1.88 -0.25 0.00 0.00 175.52 176.23 3kr4 h TYR 277 N 0.00 0.00 -0.88 4.73 0.05 -1.50 -3.39 116.97 115.99 3kr4 h TYR 277 Ca -0.00 0.00 0.04 0.00 0.05 0.00 0.00 58.73 58.82 3kr4 h TYR 277 Cb 0.45 0.00 -0.05 0.00 1.01 0.00 0.00 36.73 38.13 3kr4 h TYR 277 CO 0.00 0.00 0.57 0.87 -1.05 0.00 0.00 178.16 178.55 3kr4 h LYS 278 N 0.00 1.03 0.00 4.88 1.57 -1.44 -1.20 116.57 121.41 3kr4 h LYS 278 Ca 0.00 -0.06 0.00 0.00 -1.87 0.00 0.00 60.65 58.72 3kr4 h LYS 278 Cb 0.95 -0.23 0.00 0.00 0.08 0.00 0.00 32.23 33.03 3kr4 h LYS 278 CO 0.00 0.68 0.00 1.05 -0.57 0.00 0.00 179.45 180.61 3kr4 h GLU 279 N 1.06 0.00 0.00 3.15 4.11 -1.79 -2.36 114.58 118.75 3kr4 h GLU 279 Ca 0.36 0.00 0.00 0.00 0.07 0.00 0.00 59.36 59.79 3kr4 h GLU 279 Cb 0.08 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.33 3kr4 h GLU 279 CO -0.11 0.00 0.00 0.93 0.07 0.00 0.00 179.01 179.90 3kr4 h GLU 280 N 0.00 0.00 0.59 1.06 4.39 -1.48 -3.35 114.58 115.79 3kr4 h GLU 280 Ca 0.00 0.00 -0.03 0.00 0.34 0.00 0.00 59.36 59.67 3kr4 h GLU 280 Cb 0.45 0.00 0.01 0.00 -0.10 0.00 0.00 28.75 29.10 3kr4 h GLU 280 CO 0.00 0.00 -0.28 0.28 -1.16 0.00 0.00 179.01 177.85 3kr4 h VAL 281 N 0.00 0.29 0.00 3.13 2.07 -1.53 0.14 116.25 120.35 3kr4 h VAL 281 Ca 0.00 -0.30 -0.06 0.00 0.82 0.00 0.00 66.70 67.15 3kr4 h VAL 281 Cb 0.63 0.38 -0.01 0.00 -1.52 0.00 0.00 31.29 30.77 3kr4 h VAL 281 CO 0.00 0.03 -0.31 -0.33 0.02 0.00 0.00 177.57 176.99 3kr4 h GLU 282 N -1.02 0.00 -0.15 1.57 4.39 -1.78 -0.92 114.58 116.67 3kr4 h GLU 282 Ca -0.08 0.00 -0.01 0.00 0.34 0.00 0.00 59.36 59.60 3kr4 h GLU 282 Cb 0.67 0.00 -0.01 0.00 -0.10 0.00 0.00 28.75 29.31 3kr4 h GLU 282 CO 0.13 0.31 0.03 -0.22 -1.16 0.00 0.00 179.01 178.11 3kr4 h LYS 283 N 0.00 0.24 -0.83 2.33 3.64 -1.66 -2.05 116.57 118.23 3kr4 h LYS 283 Ca -0.00 -0.06 0.13 0.00 -1.27 0.00 0.00 60.65 59.45 3kr4 h LYS 283 Cb 0.59 -0.03 -0.06 0.00 -0.41 0.00 0.00 32.23 32.32 3kr4 h LYS 283 CO 0.04 0.39 0.54 0.00 -2.27 0.00 0.00 179.45 178.16 3kr4 h ALA 284 N 0.83 1.88 0.00 5.00 0.00 0.01 -0.59 119.26 126.39 3kr4 h ALA 284 Ca 0.05 0.01 -0.13 0.00 0.00 0.00 0.00 54.91 54.83 3kr4 h ALA 284 Cb 0.26 -0.12 -0.02 0.00 0.00 0.00 0.00 17.79 17.91 3kr4 h ALA 284 CO 0.00 -0.09 -0.64 -0.09 0.00 0.00 0.00 179.25 178.43 3kr4 h ARG 285 N 0.64 0.00 -0.08 0.00 2.43 -0.88 0.93 114.38 117.42 3kr4 h ARG 285 Ca 0.41 0.00 -0.09 0.00 -0.81 0.00 0.00 59.98 59.49 3kr4 h ARG 285 Cb 0.68 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 30.23 3kr4 h ARG 285 CO -0.17 0.64 -0.29 0.28 -1.51 0.00 0.00 179.97 178.92 3kr4 h VAL 286 N 0.00 1.42 -0.48 0.20 2.07 -0.59 -2.56 116.25 116.30 3kr4 h VAL 286 Ca -0.01 -1.68 -0.06 0.00 0.82 0.00 0.00 66.70 65.77 3kr4 h VAL 286 Cb 1.14 2.29 -0.02 0.00 -1.52 0.00 0.00 31.29 33.18 3kr4 h VAL 286 CO 0.08 0.48 0.04 1.88 0.02 0.00 0.00 177.57 180.07 3kr4 h TYR 287 N -0.16 0.81 -0.04 1.57 -1.99 -1.00 -1.18 116.97 114.98 3kr4 h TYR 287 Ca -0.02 -0.10 0.03 0.00 2.00 0.00 0.00 58.73 60.64 3kr4 h TYR 287 Cb 0.93 -0.23 -0.03 0.00 2.00 0.00 0.00 36.73 39.40 3kr4 h TYR 287 CO 0.13 0.74 -0.11 -0.92 -0.00 0.00 0.00 178.16 177.99 3kr4 h TYR 288 N 0.73 -0.29 -0.16 4.88 3.20 -0.83 -1.51 116.97 122.99 3kr4 h TYR 288 Ca 0.15 0.01 -0.21 0.00 3.14 0.00 0.00 58.73 61.83 3kr4 h TYR 288 Cb 0.39 0.13 0.00 0.00 1.54 0.00 0.00 36.73 38.80 3kr4 h TYR 288 CO 0.02 -0.17 -0.72 0.35 -1.64 0.00 0.00 178.16 176.00 3kr4 h PHE 289 N -0.17 0.94 -0.72 -3.82 3.57 -0.87 0.58 116.94 116.45 3kr4 h PHE 289 Ca 0.06 -0.40 0.16 0.00 3.53 0.00 0.00 57.97 61.32 3kr4 h PHE 289 Cb 0.25 -0.15 -0.11 0.00 2.79 0.00 0.00 35.95 38.72 3kr4 h PHE 289 CO -0.20 1.21 0.13 0.78 -2.23 0.00 0.00 178.31 178.01 3kr4 h GLY 290 N 0.77 0.95 0.97 2.40 0.00 -1.22 0.58 103.07 107.53 3kr4 h GLY 290 Ca -0.03 -0.00 -0.10 0.00 0.00 0.00 0.00 47.33 47.19 3kr4 h GLY 290 CO 0.14 -0.21 -0.18 -0.84 0.00 0.00 0.00 176.54 175.45 3kr4 h THR 291 N 0.23 1.29 -0.33 4.70 2.02 -0.84 -1.55 112.91 118.42 3kr4 h THR 291 Ca 0.40 -1.30 -0.17 0.00 0.77 0.00 0.00 66.41 66.11 3kr4 h THR 291 Cb 0.69 1.40 -0.00 0.00 -1.74 0.00 0.00 68.15 68.50 3kr4 h THR 291 CO -0.53 0.42 -0.47 0.22 0.37 0.00 0.00 175.52 175.53 3kr4 h TYR 292 N 0.50 1.10 -0.14 3.16 3.20 -0.51 -1.17 116.97 123.12 3kr4 h TYR 292 Ca 0.07 -0.36 0.00 0.00 3.14 0.00 0.00 58.73 61.58 3kr4 h TYR 292 Cb 0.72 -0.22 -0.01 0.00 1.54 0.00 0.00 36.73 38.76 3kr4 h TYR 292 CO 0.06 1.19 0.09 -0.92 -1.64 0.00 0.00 178.16 176.94 3kr4 h TYR 293 N 0.71 0.17 -0.44 -3.82 3.20 0.19 0.33 116.97 117.31 3kr4 h TYR 293 Ca 0.04 0.00 0.06 0.00 3.14 0.00 0.00 58.73 61.97 3kr4 h TYR 293 Cb 1.07 -0.06 -0.05 0.00 1.54 0.00 0.00 36.73 39.23 3kr4 h TYR 293 CO 0.07 0.10 0.12 0.00 -1.64 0.00 0.00 178.16 176.82 3kr4 h ALA 294 N 1.06 0.50 -0.65 1.82 0.00 -1.14 -1.86 119.26 118.99 3kr4 h ALA 294 Ca 0.05 0.07 0.09 0.00 0.00 0.00 0.00 54.91 55.13 3kr4 h ALA 294 Cb -0.02 0.07 -0.07 0.00 0.00 0.00 0.00 17.79 17.77 3kr4 h ALA 294 CO -0.02 -0.27 0.29 1.03 0.00 0.00 0.00 179.25 180.28 3kr4 h SER 295 N 0.27 0.34 -0.52 0.00 0.87 -0.95 -0.81 113.55 112.75 3kr4 h SER 295 Ca 0.21 0.07 0.00 0.00 -1.23 0.00 0.00 61.79 60.84 3kr4 h SER 295 Cb 0.23 0.02 -0.03 0.00 -0.44 0.00 0.00 62.40 62.19 3kr4 h SER 295 CO -0.24 0.20 0.34 1.56 -0.53 0.00 0.00 176.83 178.15 3kr4 h GLN 296 N 0.50 0.68 -0.47 2.24 4.20 -0.13 0.66 115.11 122.79 3kr4 h GLN 296 Ca 0.33 -0.04 -0.02 0.00 0.06 0.00 0.00 58.65 58.97 3kr4 h GLN 296 Cb 0.37 -0.15 -0.02 0.00 0.30 0.00 0.00 27.48 27.98 3kr4 h GLN 296 CO -0.29 0.46 0.20 -0.07 -0.67 0.00 0.00 178.83 178.47 3kr4 h LEU 297 N 0.70 0.64 -0.11 1.46 3.38 -0.85 -1.52 115.31 119.00 3kr4 h LEU 297 Ca 0.19 -0.16 -0.03 0.00 0.09 0.00 0.00 57.88 57.98 3kr4 h LEU 297 Cb -0.07 -0.16 -0.00 0.00 0.09 0.00 0.00 40.66 40.51 3kr4 h LEU 297 CO -0.04 0.62 -0.03 0.40 0.09 0.00 0.00 178.44 179.47 3kr4 h ILE 298 N 0.61 1.30 0.00 1.22 2.04 -0.83 -3.08 117.51 118.78 3kr4 h ILE 298 Ca 0.16 -1.00 -0.05 0.00 1.00 0.00 0.00 64.86 64.97 3kr4 h ILE 298 Cb 0.17 1.75 -0.01 0.00 -0.74 0.00 0.00 36.82 37.99 3kr4 h ILE 298 CO -0.02 0.28 -0.22 0.00 0.00 0.00 0.00 178.15 178.20 3kr4 h ALA 299 N 0.67 1.59 -1.89 1.87 0.00 -0.89 -3.41 119.26 117.20 3kr4 h ALA 299 Ca 0.03 -0.20 -0.65 0.00 0.00 0.00 0.00 54.91 54.08 3kr4 h ALA 299 Cb 0.46 -0.04 0.02 0.00 0.00 0.00 0.00 17.79 18.23 3kr4 h ALA 299 CO 0.01 0.28 1.04 0.00 0.00 0.00 0.00 179.25 180.58 3kr4 n ALA 300 N -2.48 0.58 -1.13 0.00 0.00 -0.58 -4.94 120.51 111.97 3kr4 n ALA 300 Ca -0.02 0.31 -0.32 0.00 0.00 0.00 0.00 53.44 53.41 3kr4 n ALA 300 Cb 0.28 -2.42 0.11 0.00 0.00 0.00 0.00 19.45 17.42 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 3.91 1.92 0.62 0.00 0.02 -1.26 -4.58 135.00 135.62 3kr4 s PRO 301 Ca 0.94 1.40 0.39 0.00 0.02 0.00 0.00 61.00 63.76 3kr4 s PRO 301 Cb -0.80 -1.84 1.98 0.00 0.02 0.00 0.00 34.50 33.86 3kr4 s PRO 301 CO 0.56 -1.93 2.22 0.77 -0.33 0.00 0.00 177.00 178.28 3kr4 h SER 302 N -1.09 0.00 0.79 2.53 0.02 -1.81 0.10 113.55 114.10 3kr4 h SER 302 Ca -0.44 0.00 -0.07 0.00 -0.84 0.00 0.00 61.79 60.44 3kr4 h SER 302 Cb 1.25 0.00 -0.01 0.00 0.14 0.00 0.00 62.40 63.78 3kr4 h SER 302 CO 0.48 0.01 -0.32 -0.55 -1.14 0.00 0.00 176.83 175.31 3kr4 h ASN 303 N 0.00 0.00 0.05 3.07 -1.07 -1.94 -3.35 115.58 112.34 3kr4 h ASN 303 Ca -0.00 0.00 -0.23 0.00 0.07 0.00 0.00 56.30 56.14 3kr4 h ASN 303 Cb 0.20 0.00 -0.02 0.00 -2.07 0.00 0.00 38.32 36.43 3kr4 h ASN 303 CO 0.00 0.32 -1.21 1.88 0.07 0.00 0.00 177.43 178.49 3kr4 h TYR 304 N 0.00 0.18 -3.45 4.14 0.05 -1.40 -3.40 116.97 113.09 3kr4 h TYR 304 Ca -0.00 -0.13 -0.74 0.00 0.05 0.00 0.00 58.73 57.90 3kr4 h TYR 304 Cb 0.80 -0.01 -0.29 0.00 1.01 0.00 0.00 36.73 38.24 3kr4 h TYR 304 CO 0.00 1.47 -0.25 0.00 -1.05 0.00 0.00 178.16 178.33 3kr4 s ASN 306 N 2.27 3.58 0.27 0.00 2.20 -1.26 -4.37 114.94 117.64 3kr4 s ASN 306 Ca 0.11 -1.59 -0.01 0.00 -0.94 0.00 0.00 52.86 50.42 3kr4 s ASN 306 Cb -0.22 0.31 0.45 0.00 -2.00 0.00 0.00 41.25 39.79 3kr4 s ASN 306 CO -0.03 -0.78 1.88 -0.65 -2.94 0.00 0.00 177.10 174.58 3kr4 h PRO 307 N 1.61 1.10 -0.05 3.55 0.11 -1.87 -0.67 132.00 135.78 3kr4 h PRO 307 Ca -0.41 -0.07 -0.01 0.00 0.11 0.00 0.00 66.00 65.62 3kr4 h PRO 307 Cb 1.29 -0.25 -0.00 0.00 0.11 0.00 0.00 31.00 32.14 3kr4 h PRO 307 CO 0.70 0.73 -0.01 0.28 -0.21 0.00 0.00 178.00 179.49 3kr4 h VAL 308 N 1.14 1.29 0.00 3.15 2.07 -1.94 -2.46 116.25 119.49 3kr4 h VAL 308 Ca 0.43 -0.90 -0.12 0.00 0.82 0.00 0.00 66.70 66.94 3kr4 h VAL 308 Cb 0.20 1.79 -0.02 0.00 -1.52 0.00 0.00 31.29 31.74 3kr4 h VAL 308 CO -0.18 0.24 -0.55 0.77 0.02 0.00 0.00 177.57 177.88 3kr4 h SER 309 N -0.24 0.00 -0.25 0.57 4.64 -1.81 -1.58 113.55 114.87 3kr4 h SER 309 Ca 0.01 0.00 -0.18 0.00 -0.47 0.00 0.00 61.79 61.15 3kr4 h SER 309 Cb 0.40 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.49 3kr4 h SER 309 CO 0.00 0.55 -0.55 0.25 -0.87 0.00 0.00 176.83 176.22 3kr4 h LEU 310 N 0.00 0.92 -0.71 5.97 6.46 -1.20 -0.91 115.31 125.83 3kr4 h LEU 310 Ca -0.01 -0.55 -0.14 0.00 -0.12 0.00 0.00 57.88 57.07 3kr4 h LEU 310 Cb 1.06 -0.27 -0.01 0.00 -0.73 0.00 0.00 40.66 40.71 3kr4 h LEU 310 CO 0.07 1.30 -0.58 0.77 -0.62 0.00 0.00 178.44 179.39 3kr4 h SER 311 N 0.58 0.24 -0.55 1.25 4.64 -1.39 -2.22 113.55 116.10 3kr4 h SER 311 Ca 0.00 -0.13 0.01 0.00 -0.47 0.00 0.00 61.79 61.20 3kr4 h SER 311 Cb 1.16 -0.07 -0.03 0.00 -0.31 0.00 0.00 62.40 63.16 3kr4 h SER 311 CO 0.12 0.76 0.36 0.78 -0.87 0.00 0.00 176.83 177.98 3kr4 h ASN 312 N 0.16 0.62 -0.85 4.97 2.35 -1.22 -1.82 115.58 119.79 3kr4 h ASN 312 Ca -0.00 -0.01 0.01 0.00 -0.55 0.00 0.00 56.30 55.74 3kr4 h ASN 312 Cb 1.06 -0.15 -0.04 0.00 0.05 0.00 0.00 38.32 39.23 3kr4 h ASN 312 CO 0.09 0.45 0.56 0.00 -1.65 0.00 0.00 177.43 176.88 3kr4 h ALA 313 N 1.21 1.08 -0.53 -0.83 0.00 -0.97 -1.76 119.26 117.46 3kr4 h ALA 313 Ca 0.20 -0.06 -0.10 0.00 0.00 0.00 0.00 54.91 54.95 3kr4 h ALA 313 Cb -0.08 -0.35 -0.02 0.00 0.00 0.00 0.00 17.79 17.35 3kr4 h ALA 313 CO -0.05 0.50 -0.07 0.00 0.00 0.00 0.00 179.25 179.63 3kr4 h ALA 314 N 1.31 0.87 -0.56 0.00 0.00 -1.11 -1.12 119.26 118.65 3kr4 h ALA 314 Ca 0.31 -0.33 0.03 0.00 0.00 0.00 0.00 54.91 54.92 3kr4 h ALA 314 Cb -0.13 -0.20 -0.04 0.00 0.00 0.00 0.00 17.79 17.43 3kr4 h ALA 314 CO -0.07 0.65 0.34 0.28 0.00 0.00 0.00 179.25 180.45 3kr4 h VAL 315 N 0.87 1.06 -0.47 0.00 2.07 -1.17 -0.62 116.25 117.99 3kr4 h VAL 315 Ca 0.15 -0.23 -0.09 0.00 0.82 0.00 0.00 66.70 67.35 3kr4 h VAL 315 Cb 0.61 0.33 -0.02 0.00 -1.52 0.00 0.00 31.29 30.69 3kr4 h VAL 315 CO 0.04 0.12 -0.04 -0.08 0.02 0.00 0.00 177.57 177.63 3kr4 h GLU 316 N 0.67 0.86 -0.23 1.57 4.81 -0.92 -0.05 114.58 121.28 3kr4 h GLU 316 Ca 0.23 -0.30 0.03 0.00 -0.13 0.00 0.00 59.36 59.19 3kr4 h GLU 316 Cb 0.02 -0.07 -0.03 0.00 0.63 0.00 0.00 28.75 29.31 3kr4 h GLU 316 CO -0.10 0.93 0.05 1.25 -0.73 0.00 0.00 179.01 180.41 3kr4 h LEU 317 N 0.71 0.01 -0.61 1.64 5.85 -1.11 -1.33 115.31 120.48 3kr4 h LEU 317 Ca 0.13 0.04 0.03 0.00 0.84 0.00 0.00 57.88 58.92 3kr4 h LEU 317 Cb 0.57 0.05 -0.04 0.00 0.37 0.00 0.00 40.66 41.60 3kr4 h LEU 317 CO 0.03 0.04 0.37 0.00 -0.34 0.00 0.00 178.44 178.54 3kr4 h ALA 318 N 1.17 0.79 -0.61 1.25 0.00 -0.84 -1.17 119.26 119.86 3kr4 h ALA 318 Ca 0.11 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 55.01 3kr4 h ALA 318 Cb 0.10 -0.17 -0.03 0.00 0.00 0.00 0.00 17.79 17.69 3kr4 h ALA 318 CO -0.14 0.09 0.38 1.96 0.00 0.00 0.00 179.25 181.55 3kr4 h GLN 319 N 0.71 0.82 0.00 0.00 4.20 -0.82 0.14 115.11 120.16 3kr4 h GLN 319 Ca 0.25 -0.06 -0.06 0.00 0.06 0.00 0.00 58.65 58.84 3kr4 h GLN 319 Cb 0.05 -0.18 -0.01 0.00 0.30 0.00 0.00 27.48 27.64 3kr4 h GLN 319 CO -0.11 0.57 -0.27 0.87 -0.67 0.00 0.00 178.83 179.21 3kr4 h LYS 320 N 0.82 0.00 -0.01 1.46 1.57 -0.71 -2.98 116.57 116.72 3kr4 h LYS 320 Ca 0.22 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 59.00 3kr4 h LYS 320 Cb -0.05 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.26 3kr4 h LYS 320 CO -0.04 0.27 -0.54 1.28 -0.57 0.00 0.00 179.45 179.84 3kr4 n LEU 321 N -3.62 1.70 -3.14 2.94 4.77 -0.49 -4.98 117.00 114.19 3kr4 n LEU 321 Ca -0.01 -0.64 -0.21 0.00 -0.03 0.00 0.00 56.01 55.12 3kr4 n LEU 321 Cb 0.40 -0.02 0.06 0.00 -2.33 0.00 0.00 43.42 41.53 3kr4 n LEU 321 CO 0.34 0.33 0.18 0.59 -1.33 0.00 0.00 177.39 177.50 3kr4 n ASN 322 N -0.39 -5.86 -4.87 -1.43 3.02 0.26 -4.96 115.26 101.04 3kr4 n ASN 322 Ca 0.09 -0.43 -0.32 0.00 -0.03 0.00 0.00 54.58 53.88 3kr4 n ASN 322 Cb 0.43 -4.52 -0.05 0.00 -0.61 0.00 0.00 39.78 35.02 3kr4 n ASN 322 CO 0.00 0.00 0.00 -0.76 -2.62 0.00 0.00 177.26 173.88 3kr4 s LEU 323 N -6.49 4.09 0.38 3.41 1.43 0.13 -5.02 118.68 116.62 3kr4 s LEU 323 Ca 0.47 1.08 -0.27 0.00 -1.03 0.00 0.00 54.13 54.38 3kr4 s LEU 323 Cb -0.21 -3.87 -0.09 0.00 0.03 0.00 0.00 46.19 42.05 3kr4 s LEU 323 CO 0.58 -0.16 1.23 -1.61 0.23 0.00 0.00 176.35 176.62 3kr4 s GLU 324 N -3.01 4.14 -0.00 1.70 8.01 -0.83 -4.58 118.70 124.12 3kr4 s GLU 324 Ca 0.50 2.01 -0.11 0.00 0.01 0.00 0.00 54.97 57.38 3kr4 s GLU 324 Cb -0.11 -2.83 0.01 0.00 -4.31 0.00 0.00 34.13 26.90 3kr4 s GLU 324 CO 0.21 -0.30 0.22 1.52 0.01 0.00 0.00 175.26 176.92 3kr4 s TYR 325 N -1.29 -0.06 -0.15 1.61 -0.85 -1.26 -0.54 117.35 114.81 3kr4 s TYR 325 Ca 0.54 0.05 -0.09 0.00 -0.52 0.00 0.00 57.07 57.05 3kr4 s TYR 325 Cb -0.35 0.02 0.05 0.00 0.38 0.00 0.00 41.96 42.06 3kr4 s TYR 325 CO 0.45 -0.34 0.37 0.21 -1.52 0.00 0.00 175.55 174.72 3kr4 s LYS 326 N -1.36 0.36 -0.23 -3.49 2.20 -0.63 -5.02 119.74 111.58 3kr4 s LYS 326 Ca -0.14 0.69 -0.05 0.00 -0.36 0.00 0.00 55.97 56.11 3kr4 s LYS 326 Cb -0.07 -0.00 -0.01 0.00 -1.51 0.00 0.00 37.83 36.24 3kr4 s LYS 326 CO 0.03 -0.14 -0.02 0.42 -0.36 0.00 0.00 175.35 175.28 3kr4 s ILE 327 N 1.16 3.59 -0.17 5.43 -1.09 -1.26 -1.59 121.20 127.27 3kr4 s ILE 327 Ca -0.08 -0.42 -0.19 0.00 -2.23 0.00 0.00 60.65 57.73 3kr4 s ILE 327 Cb -0.08 -2.65 -0.03 0.00 -1.58 0.00 0.00 42.46 38.12 3kr4 s ILE 327 CO -0.10 0.41 0.53 -0.76 -1.23 0.00 0.00 174.94 173.79 3kr4 s LEU 328 N 1.48 4.19 0.00 2.97 1.02 -0.14 -4.90 118.68 123.29 3kr4 s LEU 328 Ca 0.06 0.76 0.01 0.00 0.02 0.00 0.00 54.13 54.98 3kr4 s LEU 328 Cb -0.14 -2.75 0.05 0.00 0.02 0.00 0.00 46.19 43.36 3kr4 s LEU 328 CO -0.02 -0.14 0.35 0.61 0.02 0.00 0.00 176.35 177.17 3kr4 n GLY 329 N 3.67 1.19 0.23 -3.19 0.00 -1.26 -1.51 105.19 104.31 3kr4 n GLY 329 Ca -0.05 -2.05 -0.06 0.00 0.00 0.00 0.00 46.02 43.86 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 -0.28 1.11 -0.55 1.61 2.07 -1.97 -0.96 116.25 117.28 3kr4 h VAL 330 Ca -0.12 -0.25 -0.04 0.00 0.82 0.00 0.00 66.70 67.12 3kr4 h VAL 330 Cb 0.47 0.32 -0.02 0.00 -1.52 0.00 0.00 31.29 30.54 3kr4 h VAL 330 CO 0.14 0.13 0.20 0.11 0.02 0.00 0.00 177.57 178.17 3kr4 h LYS 331 N 0.72 0.84 -0.56 1.57 1.57 -1.96 0.88 116.57 119.63 3kr4 h LYS 331 Ca 0.22 -0.17 -0.08 0.00 -1.87 0.00 0.00 60.65 58.75 3kr4 h LYS 331 Cb -0.04 -0.13 -0.02 0.00 0.08 0.00 0.00 32.23 32.12 3kr4 h LYS 331 CO -0.07 0.75 0.05 0.93 -0.57 0.00 0.00 179.45 180.54 3kr4 h GLU 332 N 0.76 0.93 -0.37 3.15 5.08 -1.85 -1.49 114.58 120.78 3kr4 h GLU 332 Ca 0.18 -0.25 -0.10 0.00 -1.00 0.00 0.00 59.36 58.19 3kr4 h GLU 332 Cb 0.24 -0.11 -0.02 0.00 0.50 0.00 0.00 28.75 29.37 3kr4 h GLU 332 CO -0.01 0.89 -0.19 -0.07 -1.00 0.00 0.00 179.01 178.63 3kr4 h LEU 333 N 0.87 0.70 -0.43 1.33 3.38 -0.63 -1.16 115.31 119.37 3kr4 h LEU 333 Ca 0.17 -0.23 -0.05 0.00 0.09 0.00 0.00 57.88 57.85 3kr4 h LEU 333 Cb 0.44 -0.19 -0.02 0.00 0.09 0.00 0.00 40.66 40.98 3kr4 h LEU 333 CO 0.02 0.89 0.07 -0.33 0.09 0.00 0.00 178.44 179.17 3kr4 h GLU 334 N 0.62 0.72 -0.94 1.13 5.08 -0.64 -2.12 114.58 118.43 3kr4 h GLU 334 Ca 0.10 -0.19 0.09 0.00 -1.00 0.00 0.00 59.36 58.35 3kr4 h GLU 334 Cb 0.66 -0.08 -0.07 0.00 0.50 0.00 0.00 28.75 29.76 3kr4 h GLU 334 CO 0.05 0.75 0.59 0.93 -1.00 0.00 0.00 179.01 180.33 3kr4 h GLU 335 N 0.57 0.99 0.00 2.33 5.08 -0.98 0.26 114.58 122.83 3kr4 h GLU 335 Ca 0.13 -0.06 0.00 0.00 -1.00 0.00 0.00 59.36 58.43 3kr4 h GLU 335 Cb 0.38 -0.22 0.00 0.00 0.50 0.00 0.00 28.75 29.41 3kr4 h GLU 335 CO 0.01 0.65 0.00 1.28 -1.00 0.00 0.00 179.01 179.95 3kr4 n LEU 336 N -4.60 0.00 -1.87 1.33 4.77 -0.46 -4.92 117.00 111.24 3kr4 n LEU 336 Ca 0.15 0.24 -0.16 0.00 -0.03 0.00 0.00 56.01 56.22 3kr4 n LEU 336 Cb 0.25 -0.24 0.00 0.00 -2.33 0.00 0.00 43.42 41.10 3kr4 n LEU 336 CO 0.30 -0.03 -0.15 0.29 -1.33 0.00 0.00 177.39 176.47 3kr4 n LYS 337 N -1.24 -1.83 -1.15 3.23 5.02 0.08 -4.70 118.16 117.58 3kr4 n LYS 337 Ca 0.14 0.72 -0.34 0.00 -2.02 0.00 0.00 58.31 56.81 3kr4 n LYS 337 Cb 0.19 -5.07 -0.02 0.00 -0.02 0.00 0.00 35.03 30.11 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 -2.64 2.63 -0.01 1.97 2.81 -0.91 -2.26 117.12 118.71 3kr4 n MET 338 Ca -0.16 -1.94 0.00 0.00 -1.81 0.00 0.00 57.70 53.80 3kr4 n MET 338 Cb 0.63 -2.77 0.31 0.00 -0.71 0.00 0.00 33.22 30.67 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 9.07 0.58 0.69 3.03 0.00 -1.78 -0.94 103.07 113.73 3kr4 h GLY 339 Ca 0.62 -0.32 -0.01 0.00 0.00 0.00 0.00 47.33 47.62 3kr4 h GLY 339 CO 1.71 0.30 -0.07 0.00 0.00 0.00 0.00 176.54 178.48 3kr4 h ALA 340 N 1.53 -0.21 -0.53 3.60 0.00 -1.84 -2.08 119.26 119.73 3kr4 h ALA 340 Ca 0.12 -0.17 -0.02 0.00 0.00 0.00 0.00 54.91 54.84 3kr4 h ALA 340 Cb 0.28 0.08 -0.02 0.00 0.00 0.00 0.00 17.79 18.12 3kr4 h ALA 340 CO 0.00 -0.46 0.24 -0.92 0.00 0.00 0.00 179.25 178.11 3kr4 h TYR 341 N -0.52 0.78 -0.22 0.00 3.20 -1.63 -2.94 116.97 115.64 3kr4 h TYR 341 Ca -0.02 -0.04 -0.10 0.00 3.14 0.00 0.00 58.73 61.71 3kr4 h TYR 341 Cb 0.40 -0.24 -0.01 0.00 1.54 0.00 0.00 36.73 38.42 3kr4 h TYR 341 CO 0.03 0.62 -0.28 -0.07 -1.64 0.00 0.00 178.16 176.81 3kr4 h LEU 342 N 0.71 0.43 -0.25 2.82 3.38 -1.21 -3.01 115.31 118.17 3kr4 h LEU 342 Ca 0.18 -0.15 0.03 0.00 0.09 0.00 0.00 57.88 58.03 3kr4 h LEU 342 Cb 0.14 -0.12 -0.03 0.00 0.09 0.00 0.00 40.66 40.75 3kr4 h LEU 342 CO -0.02 0.70 0.08 0.28 0.09 0.00 0.00 178.44 179.57 3kr4 h SER 343 N 0.37 0.08 -0.67 -0.43 0.02 -1.20 -2.51 113.55 109.22 3kr4 h SER 343 Ca 0.05 0.03 0.12 0.00 -0.84 0.00 0.00 61.79 61.15 3kr4 h SER 343 Cb 0.68 0.03 -0.08 0.00 0.14 0.00 0.00 62.40 63.16 3kr4 h SER 343 CO 0.05 0.08 0.23 0.58 -1.14 0.00 0.00 176.83 176.63 3kr4 h VAL 344 N 0.19 0.70 -0.00 2.27 2.07 -1.42 -2.72 116.25 117.33 3kr4 h VAL 344 Ca 0.11 -0.13 0.00 0.00 0.82 0.00 0.00 66.70 67.50 3kr4 h VAL 344 Cb 0.09 0.27 0.00 0.00 -1.52 0.00 0.00 31.29 30.13 3kr4 h VAL 344 CO -0.12 0.07 -0.05 0.61 0.02 0.00 0.00 177.57 178.10 3kr4 n GLY 345 N -1.31 -0.87 0.35 2.17 0.00 -1.07 -4.17 105.19 100.29 3kr4 n GLY 345 Ca 0.11 -0.26 0.12 0.00 0.00 0.00 0.00 46.02 45.99 3kr4 n GLY 345 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 3kr4 h LYS 346 N 0.58 0.75 0.00 1.61 1.57 -1.12 -1.39 116.57 118.57 3kr4 h LYS 346 Ca 0.00 -0.04 0.00 0.00 -1.87 0.00 0.00 60.65 58.74 3kr4 h LYS 346 Cb 0.26 -0.17 0.00 0.00 0.08 0.00 0.00 32.23 32.40 3kr4 h LYS 346 CO 0.00 0.49 0.00 0.41 -0.57 0.00 0.00 179.45 179.78 3kr4 n GLY 347 N -1.33 -0.93 3.89 3.86 0.00 -1.25 -4.51 105.19 104.93 3kr4 n GLY 347 Ca 0.22 -0.11 -0.33 0.00 0.00 0.00 0.00 46.02 45.80 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 -2.43 6.46 0.23 1.61 0.15 -0.53 -4.61 113.70 114.59 3kr4 s SER 348 Ca 0.24 0.50 0.23 0.00 0.70 0.00 0.00 55.95 57.62 3kr4 s SER 348 Cb 0.15 -2.06 0.93 0.00 -1.71 0.00 0.00 66.02 63.33 3kr4 s SER 348 CO 0.31 0.21 1.70 1.15 1.20 0.00 0.00 173.24 177.81 3kr4 n MET 349 N 0.83 0.18 -3.68 5.44 0.00 -1.26 -4.73 117.12 113.90 3kr4 n MET 349 Ca -0.09 0.38 -0.36 0.00 0.00 0.00 0.00 57.70 57.63 3kr4 n MET 349 Cb 0.52 -1.83 -0.09 0.00 0.00 0.00 0.00 33.22 31.83 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 -3.26 3.36 0.45 3.17 1.51 -1.26 -4.89 117.35 116.43 3kr4 s TYR 350 Ca 0.05 0.29 -0.24 0.00 -1.01 0.00 0.00 57.07 56.17 3kr4 s TYR 350 Cb 0.10 -2.23 -0.08 0.00 -0.11 0.00 0.00 41.96 39.65 3kr4 s TYR 350 CO 0.40 0.17 1.19 -2.14 -1.11 0.00 0.00 175.55 174.06 3kr4 s PRO 351 N 0.72 3.81 0.44 -1.71 0.02 -1.26 -4.82 135.00 132.20 3kr4 s PRO 351 Ca 0.08 1.84 -0.25 0.00 0.02 0.00 0.00 61.00 62.69 3kr4 s PRO 351 Cb -0.12 -2.48 -0.09 0.00 0.02 0.00 0.00 34.50 31.82 3kr4 s PRO 351 CO 0.02 -0.53 1.25 0.09 -0.33 0.00 0.00 177.00 177.49 3kr4 n ASN 352 N -0.35 2.40 -3.79 2.53 4.13 -1.26 -4.43 115.26 114.50 3kr4 n ASN 352 Ca 0.06 1.08 -0.21 0.00 1.68 0.00 0.00 54.58 57.20 3kr4 n ASN 352 Cb 0.47 -1.49 -0.17 0.00 -1.54 0.00 0.00 39.78 37.05 3kr4 n ASN 352 CO 0.00 0.00 0.00 -0.54 0.28 0.00 0.00 177.26 177.00 3kr4 s LYS 353 N -2.27 0.48 -0.25 3.52 -0.14 -0.98 -4.14 119.74 115.97 3kr4 s LYS 353 Ca 0.62 0.10 -0.08 0.00 -1.36 0.00 0.00 55.97 55.25 3kr4 s LYS 353 Cb -0.50 -0.77 -0.04 0.00 -1.68 0.00 0.00 37.83 34.84 3kr4 s LYS 353 CO 0.57 -0.23 0.11 0.12 -0.76 0.00 0.00 175.35 175.15 3kr4 s PHE 354 N 1.60 3.15 -0.15 3.18 2.19 -0.57 -1.86 117.98 125.52 3kr4 s PHE 354 Ca -0.01 -0.19 -0.19 0.00 0.33 0.00 0.00 56.93 56.88 3kr4 s PHE 354 Cb -0.13 -2.26 -0.04 0.00 -1.31 0.00 0.00 43.02 39.29 3kr4 s PHE 354 CO -0.03 -0.23 0.51 0.42 1.83 0.00 0.00 175.22 177.72 3kr4 s ILE 355 N 1.48 5.14 -0.30 3.12 1.01 -0.29 -0.97 121.20 130.39 3kr4 s ILE 355 Ca 0.06 0.99 -0.01 0.00 0.00 0.00 0.00 60.65 61.69 3kr4 s ILE 355 Cb -0.15 -3.84 0.10 0.00 0.01 0.00 0.00 42.46 38.57 3kr4 s ILE 355 CO 0.05 0.25 0.10 -2.28 0.00 0.00 0.00 174.94 173.07 3kr4 s HIS 356 N 1.08 1.47 0.09 3.97 2.46 -0.62 -1.45 115.29 122.29 3kr4 s HIS 356 Ca 0.26 -1.56 0.02 0.00 0.47 0.00 0.00 55.06 54.25 3kr4 s HIS 356 Cb -0.15 -1.55 -0.04 0.00 -0.13 0.00 0.00 32.58 30.70 3kr4 s HIS 356 CO 0.10 -0.85 0.17 -0.51 -2.47 0.00 0.00 174.74 171.18 3kr4 s LEU 357 N 1.70 4.11 -0.05 8.88 1.43 -0.21 -1.60 118.68 132.94 3kr4 s LEU 357 Ca 0.09 0.12 0.01 0.00 -1.03 0.00 0.00 54.13 53.32 3kr4 s LEU 357 Cb -0.17 -2.73 0.02 0.00 0.03 0.00 0.00 46.19 43.34 3kr4 s LEU 357 CO -0.26 0.15 -0.05 -0.89 0.23 0.00 0.00 176.35 175.53 3kr4 s THR 358 N -1.52 0.57 -0.19 5.49 2.01 0.30 -0.33 115.64 121.98 3kr4 s THR 358 Ca 0.33 -0.14 -0.09 0.00 0.31 0.00 0.00 61.69 62.09 3kr4 s THR 358 Cb -0.12 -0.60 -0.05 0.00 0.01 0.00 0.00 72.50 71.75 3kr4 s THR 358 CO 0.25 0.24 0.11 -0.47 -0.69 0.00 0.00 174.62 174.06 3kr4 s TYR 359 N 0.93 3.36 -0.10 4.92 5.04 0.47 -1.96 117.35 130.02 3kr4 s TYR 359 Ca -0.11 0.24 0.02 0.00 -2.44 0.00 0.00 57.07 54.79 3kr4 s TYR 359 Cb -0.14 -2.13 0.01 0.00 0.35 0.00 0.00 41.96 40.05 3kr4 s TYR 359 CO 0.00 0.25 -0.16 0.21 -1.34 0.00 0.00 175.55 174.51 3kr4 s LYS 360 N 0.36 2.22 0.58 4.97 2.20 -1.26 -0.69 119.74 128.11 3kr4 s LYS 360 Ca 0.06 -0.57 -0.20 0.00 -0.36 0.00 0.00 55.97 54.90 3kr4 s LYS 360 Cb -0.11 -1.84 -0.04 0.00 -1.51 0.00 0.00 37.83 34.32 3kr4 s LYS 360 CO -0.01 -0.02 1.27 0.43 -0.36 0.00 0.00 175.35 176.65 3kr4 n SER 361 N 4.06 2.17 -0.07 1.43 7.64 0.18 -4.94 113.62 124.09 3kr4 n SER 361 Ca -0.20 0.91 -0.06 0.00 1.01 0.00 0.00 58.87 60.54 3kr4 n SER 361 Cb 0.51 -1.53 0.13 0.00 -1.01 0.00 0.00 64.21 62.31 3kr4 n SER 361 CO 0.00 0.00 0.00 0.07 -3.01 0.00 0.00 175.04 172.10 3kr4 h LYS 362 N 1.05 0.71 -7.03 1.43 -0.00 -1.90 -3.45 116.57 107.37 3kr4 h LYS 362 Ca -0.50 -0.26 -0.48 0.00 -0.00 0.00 0.00 60.65 59.41 3kr4 h LYS 362 Cb 1.32 -0.05 0.05 0.00 -0.00 0.00 0.00 32.23 33.55 3kr4 h LYS 362 CO 0.55 0.84 0.14 0.20 -0.00 0.00 0.00 179.45 181.19 3kr4 s GLY 363 N -3.86 1.56 0.08 0.07 0.00 -1.26 -4.99 107.32 98.92 3kr4 s GLY 363 Ca -0.09 -0.61 -0.18 0.00 0.00 0.00 0.00 44.72 43.84 3kr4 s GLY 363 CO 0.82 -0.39 0.38 1.22 0.00 0.00 0.00 173.10 175.13 3kr4 n ASP 364 N -2.43 -0.51 -4.62 1.64 10.43 -1.26 -4.18 116.55 115.62 3kr4 n ASP 364 Ca 0.03 0.64 -0.41 0.00 2.57 0.00 0.00 54.79 57.62 3kr4 n ASP 364 Cb 0.56 -0.53 -0.06 0.00 1.84 0.00 0.00 41.12 42.94 3kr4 n ASP 364 CO 0.00 0.00 0.00 -0.69 -1.07 0.00 0.00 177.20 175.44 3kr4 s VAL 365 N -0.40 4.92 -0.57 2.53 1.01 -1.26 -3.95 120.40 122.67 3kr4 s VAL 365 Ca 0.40 1.18 0.17 0.00 0.00 0.00 0.00 61.98 63.73 3kr4 s VAL 365 Cb -0.58 -4.01 -0.20 0.00 0.00 0.00 0.00 36.38 31.59 3kr4 s VAL 365 CO 0.32 -0.06 0.61 0.29 0.00 0.00 0.00 175.10 176.26 3kr4 n LYS 366 N 5.87 1.26 -3.71 2.72 5.02 0.24 -4.95 118.16 124.61 3kr4 n LYS 366 Ca 0.01 -0.04 -0.11 0.00 -2.02 0.00 0.00 58.31 56.15 3kr4 n LYS 366 Cb 0.48 -1.31 -0.12 0.00 -0.02 0.00 0.00 35.03 34.06 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 -2.73 0.32 -0.07 1.97 2.47 -1.10 -5.05 119.74 115.54 3kr4 s LYS 367 Ca 0.03 0.68 0.05 0.00 -1.56 0.00 0.00 55.97 55.16 3kr4 s LYS 367 Cb 0.12 -0.05 -0.01 0.00 -1.46 0.00 0.00 37.83 36.43 3kr4 s LYS 367 CO 0.69 -0.16 -0.24 0.15 0.16 0.00 0.00 175.35 175.95 3kr4 s LYS 368 N 1.30 2.73 -0.02 4.03 1.02 -1.26 -1.48 119.74 126.06 3kr4 s LYS 368 Ca -0.09 -0.89 0.03 0.00 0.02 0.00 0.00 55.97 55.04 3kr4 s LYS 368 Cb -0.09 -2.23 -0.00 0.00 -0.52 0.00 0.00 37.83 34.99 3kr4 s LYS 368 CO -0.11 0.32 -0.10 0.42 -0.92 0.00 0.00 175.35 174.96 3kr4 s ILE 369 N -0.00 0.83 -0.15 2.17 1.01 -0.18 0.52 121.20 125.40 3kr4 s ILE 369 Ca -0.08 -0.41 -0.03 0.00 0.00 0.00 0.00 60.65 60.12 3kr4 s ILE 369 Cb -0.15 -0.72 -0.02 0.00 0.01 0.00 0.00 42.46 41.57 3kr4 s ILE 369 CO 0.05 0.25 -0.06 0.00 0.00 0.00 0.00 174.94 175.18 3kr4 s ALA 370 N 0.00 2.90 -0.20 9.38 0.00 -0.12 -1.09 121.76 132.65 3kr4 s ALA 370 Ca -0.00 -0.86 -0.04 0.00 0.00 0.00 0.00 51.96 51.06 3kr4 s ALA 370 Cb -0.07 -1.49 -0.01 0.00 0.00 0.00 0.00 23.12 21.55 3kr4 s ALA 370 CO 0.00 0.18 -0.04 -0.51 0.00 0.00 0.00 175.76 175.39 3kr4 s LEU 371 N 0.43 2.99 -0.13 0.00 1.43 0.18 -0.92 118.68 122.66 3kr4 s LEU 371 Ca -0.05 -0.32 0.03 0.00 -1.03 0.00 0.00 54.13 52.76 3kr4 s LEU 371 Cb -0.15 -1.75 0.01 0.00 0.03 0.00 0.00 46.19 44.34 3kr4 s LEU 371 CO 0.03 0.04 -0.22 -0.69 0.23 0.00 0.00 176.35 175.74 3kr4 s VAL 372 N 1.12 2.02 -0.06 -1.59 1.01 -0.28 -0.24 120.40 122.39 3kr4 s VAL 372 Ca 0.02 -0.96 0.05 0.00 0.00 0.00 0.00 61.98 61.08 3kr4 s VAL 372 Cb -0.15 -1.78 -0.02 0.00 0.00 0.00 0.00 36.38 34.44 3kr4 s VAL 372 CO -0.00 0.54 -0.20 -0.83 0.00 0.00 0.00 175.10 174.61 3kr4 s GLY 373 N 0.72 1.40 0.07 4.51 0.00 -0.06 -0.74 107.32 113.22 3kr4 s GLY 373 Ca -0.10 -1.02 -0.31 0.00 0.00 0.00 0.00 44.72 43.30 3kr4 s GLY 373 CO 0.01 -0.68 1.59 1.25 0.00 0.00 0.00 173.10 175.27 3kr4 s LYS 374 N -0.38 4.22 -0.52 2.90 2.20 -0.52 -4.07 119.74 123.57 3kr4 s LYS 374 Ca 0.03 2.27 0.06 0.00 -0.36 0.00 0.00 55.97 57.97 3kr4 s LYS 374 Cb -0.12 -3.53 0.37 0.00 -1.51 0.00 0.00 37.83 33.03 3kr4 s LYS 374 CO 0.02 -0.68 0.98 0.41 -0.36 0.00 0.00 175.35 175.71 3kr4 n GLY 375 N 3.90 5.42 3.53 5.54 0.00 -1.26 -1.26 105.19 121.05 3kr4 n GLY 375 Ca 0.15 -2.65 -0.43 0.00 0.00 0.00 0.00 46.02 43.10 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 -4.56 4.88 -0.19 -0.61 -1.09 -0.95 -1.77 121.20 116.91 3kr4 s ILE 376 Ca 0.47 0.20 0.18 0.00 -2.23 0.00 0.00 60.65 59.27 3kr4 s ILE 376 Cb 0.32 -4.14 0.15 0.00 -1.58 0.00 0.00 42.46 37.21 3kr4 s ILE 376 CO -0.14 -0.48 1.53 0.71 -1.23 0.00 0.00 174.94 175.32 3kr4 h THR 377 N 5.80 0.63 -2.45 2.92 1.35 -1.52 -1.03 112.91 118.61 3kr4 h THR 377 Ca -0.26 -1.81 -0.07 0.00 -0.55 0.00 0.00 66.41 63.72 3kr4 h THR 377 Cb 1.10 2.25 -0.25 0.00 -1.73 0.00 0.00 68.15 69.52 3kr4 h THR 377 CO 0.86 0.35 -0.21 0.12 -0.25 0.00 0.00 175.52 176.38 3kr4 s PHE 378 N -3.10 -0.76 -0.58 4.73 5.36 -1.26 -4.34 117.98 118.02 3kr4 s PHE 378 Ca 0.04 1.56 -0.07 0.00 -0.96 0.00 0.00 56.93 57.51 3kr4 s PHE 378 Cb 0.07 0.38 0.15 0.00 -0.34 0.00 0.00 43.02 43.29 3kr4 s PHE 378 CO 0.71 -0.41 0.43 0.34 -1.46 0.00 0.00 175.22 174.84 3kr4 s ASP 379 N 1.60 5.63 0.25 6.13 2.15 -1.21 -1.25 116.67 129.97 3kr4 s ASP 379 Ca -0.09 -2.43 0.25 0.00 0.43 0.00 0.00 52.55 50.71 3kr4 s ASP 379 Cb -0.08 -1.96 0.89 0.00 -0.30 0.00 0.00 42.92 41.47 3kr4 s ASP 379 CO -0.15 -0.53 1.75 0.77 -0.17 0.00 0.00 175.17 176.85 3kr4 h SER 380 N 7.73 0.00 0.00 -0.34 4.64 -1.78 -3.45 113.55 120.35 3kr4 h SER 380 Ca -0.07 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.25 3kr4 h SER 380 Cb 1.02 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.11 3kr4 h SER 380 CO 0.76 0.00 0.00 0.61 -0.87 0.00 0.00 176.83 177.33 3kr4 n GLY 381 N 0.71 3.38 7.00 -0.77 0.00 -1.26 -1.38 105.19 112.87 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 -1.68 0.15 0.31 -0.02 0.00 -1.26 -2.41 105.19 100.28 3kr4 n GLY 382 Ca 0.00 -0.91 0.05 0.00 0.00 0.00 0.00 46.02 45.16 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 0.49 0.00 1.61 0.05 -1.83 -0.32 116.97 116.97 3kr4 h TYR 383 Ca 0.00 0.01 -0.52 0.00 0.05 0.00 0.00 58.73 58.27 3kr4 h TYR 383 Cb 0.00 -0.16 0.02 0.00 1.01 0.00 0.00 36.73 37.60 3kr4 h TYR 383 CO 0.00 0.30 2.81 0.09 -1.05 0.00 0.00 178.16 180.31 3kr4 n ASN 384 N -4.48 4.95 -4.73 3.88 4.13 -1.24 -4.97 115.26 112.80 3kr4 n ASN 384 Ca 0.04 -2.50 -0.42 0.00 1.68 0.00 0.00 54.58 53.38 3kr4 n ASN 384 Cb 0.10 -1.24 -0.01 0.00 -1.54 0.00 0.00 39.78 37.10 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 5.03 4.07 -4.57 3.41 7.94 -0.13 -4.53 117.00 128.21 3kr4 n LEU 385 Ca 0.52 1.20 -0.30 0.00 -1.11 0.00 0.00 56.01 56.33 3kr4 n LEU 385 Cb 0.24 -1.54 -0.05 0.00 0.53 0.00 0.00 43.42 42.59 3kr4 n LEU 385 CO 0.83 -0.17 1.49 -0.54 -1.11 0.00 0.00 177.39 177.89 3kr4 s LYS 386 N -1.71 2.75 -0.00 1.96 1.02 -0.48 -4.50 119.74 118.78 3kr4 s LYS 386 Ca 0.56 -0.93 0.02 0.00 0.02 0.00 0.00 55.97 55.64 3kr4 s LYS 386 Cb -0.53 -5.22 -0.02 0.00 -0.52 0.00 0.00 37.83 31.55 3kr4 s LYS 386 CO 0.60 -3.45 0.07 0.00 -0.92 0.00 0.00 175.35 171.65 3kr4 n ALA 387 N 13.21 2.21 -1.79 5.17 0.00 -1.26 -4.65 120.51 133.40 3kr4 n ALA 387 Ca 0.43 -0.05 -0.35 0.00 0.00 0.00 0.00 53.44 53.47 3kr4 n ALA 387 Cb 0.47 -0.06 -0.03 0.00 0.00 0.00 0.00 19.45 19.83 3kr4 n ALA 387 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3kr4 s ALA 388 N -1.17 2.94 0.21 0.00 0.00 -1.26 -4.97 121.76 117.51 3kr4 s ALA 388 Ca 0.01 0.68 -0.32 0.00 0.00 0.00 0.00 51.96 52.32 3kr4 s ALA 388 Cb 0.01 -3.28 -0.14 0.00 0.00 0.00 0.00 23.12 19.71 3kr4 s ALA 388 CO 0.07 -0.33 1.32 -2.30 0.00 0.00 0.00 175.76 174.51 3kr4 n PRO 389 N -0.63 1.69 -0.99 0.00 -0.02 -1.26 -1.87 135.00 131.90 3kr4 n PRO 389 Ca 0.08 0.60 0.00 0.00 -2.02 0.00 0.00 63.50 62.16 3kr4 n PRO 389 Cb 0.51 -2.20 0.00 0.00 -0.02 0.00 0.00 33.50 31.79 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 2.15 0.53 0.07 -1.23 0.00 -1.26 -4.92 105.19 100.54 3kr4 n GLY 390 Ca 0.13 0.00 0.13 0.00 0.00 0.00 0.00 46.02 46.28 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 -0.06 0.64 -3.57 1.61 3.41 -0.78 -4.96 113.62 109.91 3kr4 n SER 391 Ca 0.00 0.41 -0.21 0.00 -0.26 0.00 0.00 58.87 58.81 3kr4 n SER 391 Cb 0.03 -0.47 0.07 0.00 -0.26 0.00 0.00 64.21 63.58 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 -2.07 -6.91 0.26 4.33 2.81 -1.26 -4.87 117.12 109.42 3kr4 n MET 392 Ca 0.05 0.80 0.10 0.00 -1.81 0.00 0.00 57.70 56.84 3kr4 n MET 392 Cb 0.41 -5.77 0.71 0.00 -0.71 0.00 0.00 33.22 27.86 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 -2.24 0.84 0.00 2.02 2.10 -1.92 -1.43 117.51 116.87 3kr4 h ILE 393 Ca -0.58 -0.18 0.00 0.00 1.08 0.00 0.00 64.86 65.17 3kr4 h ILE 393 Cb 1.36 1.11 0.00 0.00 -1.09 0.00 0.00 36.82 38.19 3kr4 h ILE 393 CO 0.55 0.05 0.00 -2.24 -1.08 0.00 0.00 178.15 175.42 3kr4 h ASP 394 N 0.00 0.00 0.09 2.19 2.03 -1.96 -2.48 116.42 116.30 3kr4 h ASP 394 Ca -0.00 0.00 0.00 0.00 -0.73 0.00 0.00 57.03 56.30 3kr4 h ASP 394 Cb 0.10 0.00 0.00 0.00 -0.83 0.00 0.00 39.33 38.60 3kr4 h ASP 394 CO 0.01 0.00 -0.39 -0.11 -1.03 0.00 0.00 179.24 177.72 3kr4 n LEU 395 N -2.51 1.60 0.00 0.15 7.94 -0.54 -4.67 117.00 118.97 3kr4 n LEU 395 Ca 0.01 -0.55 0.12 0.00 -1.11 0.00 0.00 56.01 54.49 3kr4 n LEU 395 Cb 0.21 -0.05 0.71 0.00 0.53 0.00 0.00 43.42 44.82 3kr4 n LEU 395 CO 0.20 0.30 0.92 0.23 -1.11 0.00 0.00 177.39 177.93 3kr4 n MET 396 N -0.29 0.65 0.29 1.96 2.81 -0.93 -1.13 117.12 120.47 3kr4 n MET 396 Ca 0.11 0.02 0.17 0.00 -1.81 0.00 0.00 57.70 56.18 3kr4 n MET 396 Cb 0.42 -1.50 0.90 0.00 -0.71 0.00 0.00 33.22 32.33 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 -0.13 0.03 2.10 -1.83 -2.67 116.57 114.06 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 0.07 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 31.40 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 -2.76 0.17 1.70 0.07 -0.00 -0.29 -4.07 117.46 112.28 3kr4 n PHE 398 Ca -0.02 -0.09 0.09 0.00 -0.00 0.00 0.00 57.45 57.44 3kr4 n PHE 398 Cb 0.18 0.00 0.46 0.00 -0.00 0.00 0.00 39.48 40.11 3kr4 n PHE 398 CO 0.00 0.00 0.00 -3.47 -0.00 0.00 0.00 176.76 173.29 3kr4 n ASP 399 N -0.10 0.64 -1.22 5.98 2.03 -1.01 -1.37 116.55 121.51 3kr4 n ASP 399 Ca 0.11 -1.56 0.08 0.00 0.52 0.00 0.00 54.79 53.94 3kr4 n ASP 399 Cb 0.18 -0.04 0.30 0.00 -0.72 0.00 0.00 41.12 40.84 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 -0.35 3.51 -0.21 -0.67 0.00 -0.39 -2.23 117.12 116.77 3kr4 n MET 400 Ca 0.14 -2.79 0.11 0.00 0.00 0.00 0.00 57.70 55.15 3kr4 n MET 400 Cb 0.16 -1.85 0.40 0.00 0.00 0.00 0.00 33.22 31.93 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 2.83 0.59 -0.16 3.17 0.02 -1.39 -0.16 113.55 118.45 3kr4 h SER 401 Ca 0.00 0.02 -0.05 0.00 -0.84 0.00 0.00 61.79 60.93 3kr4 h SER 401 Cb 1.44 -0.10 -0.00 0.00 0.14 0.00 0.00 62.40 63.88 3kr4 h SER 401 CO 0.24 0.33 -0.08 1.23 -1.14 0.00 0.00 176.83 177.42 3kr4 h GLY 402 N 0.65 0.37 0.39 -3.77 0.00 -1.75 -0.95 103.07 98.01 3kr4 h GLY 402 Ca 0.38 -0.33 0.08 0.00 0.00 0.00 0.00 47.33 47.46 3kr4 h GLY 402 CO -0.15 0.30 0.15 0.00 0.00 0.00 0.00 176.54 176.84 3kr4 h ALA 404 N 1.39 0.90 -0.95 0.00 0.00 -0.75 -0.39 119.26 119.46 3kr4 h ALA 404 Ca 0.26 -0.11 0.02 0.00 0.00 0.00 0.00 54.91 55.08 3kr4 h ALA 404 Cb 0.34 -0.28 -0.05 0.00 0.00 0.00 0.00 17.79 17.79 3kr4 h ALA 404 CO -0.31 0.42 0.62 0.00 0.00 0.00 0.00 179.25 179.98 3kr4 h ALA 405 N 1.19 1.23 -0.40 0.00 0.00 -0.87 0.16 119.26 120.56 3kr4 h ALA 405 Ca 0.25 -0.06 -0.08 0.00 0.00 0.00 0.00 54.91 55.02 3kr4 h ALA 405 Cb 0.04 -0.36 -0.01 0.00 0.00 0.00 0.00 17.79 17.45 3kr4 h ALA 405 CO -0.04 0.55 -0.05 0.28 0.00 0.00 0.00 179.25 179.99 3kr4 h VAL 406 N 1.24 1.27 -0.35 0.00 2.07 -0.81 0.46 116.25 120.14 3kr4 h VAL 406 Ca 0.36 -1.11 -0.14 0.00 0.82 0.00 0.00 66.70 66.63 3kr4 h VAL 406 Cb -0.08 1.18 -0.01 0.00 -1.52 0.00 0.00 31.29 30.86 3kr4 h VAL 406 CO -0.10 0.37 -0.35 -0.07 0.02 0.00 0.00 177.57 177.44 3kr4 h LEU 407 N 0.57 0.84 -0.41 2.57 3.38 -0.83 -0.50 115.31 120.93 3kr4 h LEU 407 Ca 0.11 -0.36 0.00 0.00 0.09 0.00 0.00 57.88 57.72 3kr4 h LEU 407 Cb 0.56 -0.23 -0.02 0.00 0.09 0.00 0.00 40.66 41.06 3kr4 h LEU 407 CO 0.03 1.11 0.26 1.23 0.09 0.00 0.00 178.44 181.15 3kr4 h GLY 408 N 0.91 0.59 0.76 0.83 0.00 -0.60 -1.20 103.07 104.35 3kr4 h GLY 408 Ca 0.06 -0.23 0.05 0.00 0.00 0.00 0.00 47.33 47.21 3kr4 h GLY 408 CO 0.08 0.23 0.52 0.00 0.00 0.00 0.00 176.54 177.37 3kr4 h ALA 410 N 1.39 1.27 -0.20 0.00 0.00 -0.38 0.18 119.26 121.52 3kr4 h ALA 410 Ca 0.36 -0.15 0.03 0.00 0.00 0.00 0.00 54.91 55.15 3kr4 h ALA 410 Cb 0.13 -0.27 -0.03 0.00 0.00 0.00 0.00 17.79 17.62 3kr4 h ALA 410 CO -0.16 0.56 0.02 -0.92 0.00 0.00 0.00 179.25 178.75 3kr4 h TYR 411 N 0.96 0.04 -0.55 0.00 3.20 -0.80 0.11 116.97 119.93 3kr4 h TYR 411 Ca 0.23 0.01 -0.06 0.00 3.14 0.00 0.00 58.73 62.06 3kr4 h TYR 411 Cb 0.13 0.01 -0.02 0.00 1.54 0.00 0.00 36.73 38.39 3kr4 h TYR 411 CO 0.01 0.00 0.12 0.00 -1.64 0.00 0.00 178.16 176.66 3kr4 h VAL 413 N 0.79 1.31 0.00 0.00 2.07 -0.62 0.30 116.25 120.10 3kr4 h VAL 413 Ca 0.17 -2.02 0.00 0.00 0.82 0.00 0.00 66.70 65.67 3kr4 h VAL 413 Cb 0.36 2.01 0.00 0.00 -1.52 0.00 0.00 31.29 32.14 3kr4 h VAL 413 CO 0.00 0.63 0.00 1.23 0.02 0.00 0.00 177.57 179.45 3kr4 h GLY 414 N 0.81 0.00 0.26 2.17 0.00 -0.48 0.59 103.07 106.41 3kr4 h GLY 414 Ca -0.04 0.00 -0.35 0.00 0.00 0.00 0.00 47.33 46.93 3kr4 h GLY 414 CO 0.15 0.00 -2.01 2.41 0.00 0.00 0.00 176.54 177.09 3kr4 n THR 415 N -2.96 1.63 0.18 4.70 -1.04 -0.13 -4.42 114.28 112.24 3kr4 n THR 415 Ca 0.02 -0.46 0.07 0.00 -2.04 0.00 0.00 64.05 61.64 3kr4 n THR 415 Cb 0.34 -1.76 0.10 0.00 -1.82 0.00 0.00 70.33 67.19 3kr4 n THR 415 CO 0.00 0.00 0.00 -0.07 -0.64 0.00 0.00 175.07 174.36 3kr4 h LEU 416 N -0.34 0.00 -2.88 -4.42 3.38 -0.33 -3.49 115.31 107.23 3kr4 h LEU 416 Ca -0.48 0.00 -0.28 0.00 0.09 0.00 0.00 57.88 57.21 3kr4 h LEU 416 Cb 1.78 0.00 0.08 0.00 0.09 0.00 0.00 40.66 42.61 3kr4 h LEU 416 CO -0.09 0.26 -0.70 0.29 0.09 0.00 0.00 178.44 178.29 3kr4 n LYS 417 N -3.16 -1.53 -1.62 1.13 5.02 0.19 -4.94 118.16 113.25 3kr4 n LYS 417 Ca 0.03 0.86 -0.37 0.00 -2.02 0.00 0.00 58.31 56.81 3kr4 n LYS 417 Cb 0.63 -4.74 0.07 0.00 -0.02 0.00 0.00 35.03 30.98 3kr4 n LYS 417 CO 0.00 0.00 0.00 -0.35 -0.52 0.00 0.00 177.40 176.53 3kr4 n PRO 418 N -3.14 0.93 -2.88 1.97 -0.04 -1.26 -5.01 135.00 125.56 3kr4 n PRO 418 Ca -0.09 0.37 -0.30 0.00 -0.04 0.00 0.00 63.50 63.45 3kr4 n PRO 418 Cb 0.59 -2.42 -0.03 0.00 -0.04 0.00 0.00 33.50 31.60 3kr4 n PRO 418 CO 0.00 0.00 0.00 -1.21 -0.04 0.00 0.00 175.50 174.25 3kr4 s GLU 419 N -3.30 3.72 -1.34 0.54 2.02 -1.26 -4.56 118.70 114.52 3kr4 s GLU 419 Ca 0.80 0.37 0.00 0.00 0.02 0.00 0.00 54.97 56.16 3kr4 s GLU 419 Cb -0.38 -2.42 0.00 0.00 0.10 0.00 0.00 34.13 31.43 3kr4 s GLU 419 CO 0.43 -0.03 0.00 0.09 0.02 0.00 0.00 175.26 175.77 3kr4 n ASN 420 N -1.40 -4.50 -4.05 -0.19 3.02 -1.25 -4.97 115.26 101.91 3kr4 n ASN 420 Ca 0.02 0.29 -0.14 0.00 -0.03 0.00 0.00 54.58 54.72 3kr4 n ASN 420 Cb 0.54 -3.17 -0.12 0.00 -0.61 0.00 0.00 39.78 36.42 3kr4 n ASN 420 CO 0.00 0.00 0.00 0.54 -2.62 0.00 0.00 177.26 175.18 3kr4 s VAL 421 N -2.49 0.56 -0.10 2.41 0.11 -1.26 -0.59 120.40 119.04 3kr4 s VAL 421 Ca 0.00 -0.97 0.01 0.00 -2.93 0.00 0.00 61.98 58.09 3kr4 s VAL 421 Cb 0.00 -0.60 0.02 0.00 -1.53 0.00 0.00 36.38 34.27 3kr4 s VAL 421 CO 0.00 -0.29 -0.12 -0.70 -3.33 0.00 0.00 175.10 170.66 3kr4 s GLU 422 N -1.37 1.86 -0.08 1.54 2.12 -0.55 -0.65 118.70 121.56 3kr4 s GLU 422 Ca -0.08 -0.42 0.02 0.00 0.36 0.00 0.00 54.97 54.85 3kr4 s GLU 422 Cb -0.09 -1.68 0.01 0.00 0.26 0.00 0.00 34.13 32.64 3kr4 s GLU 422 CO 0.00 -0.12 -0.13 0.42 -0.54 0.00 0.00 175.26 174.89 3kr4 s ILE 423 N 1.19 1.26 -0.21 -3.70 1.01 0.14 -1.01 121.20 119.88 3kr4 s ILE 423 Ca -0.04 -0.52 -0.07 0.00 0.00 0.00 0.00 60.65 60.01 3kr4 s ILE 423 Cb -0.14 -1.16 -0.04 0.00 0.01 0.00 0.00 42.46 41.13 3kr4 s ILE 423 CO -0.03 0.39 0.07 -1.00 0.00 0.00 0.00 174.94 174.36 3kr4 s HIS 424 N 0.85 3.19 -0.30 3.97 3.76 -0.25 -0.39 115.29 126.12 3kr4 s HIS 424 Ca -0.10 -0.08 -0.07 0.00 -0.15 0.00 0.00 55.06 54.66 3kr4 s HIS 424 Cb -0.15 -2.14 0.01 0.00 1.11 0.00 0.00 32.58 31.41 3kr4 s HIS 424 CO 0.01 -0.02 0.08 -0.06 -0.85 0.00 0.00 174.74 173.90 3kr4 s PHE 425 N 0.82 3.16 -0.01 1.40 0.08 0.55 -0.65 117.98 123.34 3kr4 s PHE 425 Ca 0.04 -1.05 0.07 0.00 0.12 0.00 0.00 56.93 56.11 3kr4 s PHE 425 Cb -0.14 -2.26 -0.02 0.00 -0.57 0.00 0.00 43.02 40.04 3kr4 s PHE 425 CO 0.02 -0.60 -0.22 -0.51 -0.10 0.00 0.00 175.22 173.81 3kr4 s LEU 426 N 1.48 2.06 -0.24 -0.37 1.43 0.67 -1.04 118.68 122.67 3kr4 s LEU 426 Ca 0.02 -0.42 -0.08 0.00 -1.03 0.00 0.00 54.13 52.62 3kr4 s LEU 426 Cb -0.18 -1.14 0.10 0.00 0.03 0.00 0.00 46.19 45.01 3kr4 s LEU 426 CO 0.02 0.26 0.51 -0.55 0.23 0.00 0.00 176.35 176.83 3kr4 s SER 427 N -0.61 -0.61 -1.05 2.29 0.15 -0.53 -0.88 113.70 112.47 3kr4 s SER 427 Ca 0.09 1.22 -0.23 0.00 0.70 0.00 0.00 55.95 57.73 3kr4 s SER 427 Cb -0.09 1.67 0.04 0.00 -1.71 0.00 0.00 66.02 65.94 3kr4 s SER 427 CO -0.00 -0.23 1.52 0.00 1.20 0.00 0.00 173.24 175.73 3kr4 s ALA 428 N 2.64 2.70 0.02 5.45 0.00 -1.26 -1.14 121.76 130.18 3kr4 s ALA 428 Ca -0.04 -2.29 -0.28 0.00 0.00 0.00 0.00 51.96 49.35 3kr4 s ALA 428 Cb -0.12 -4.55 -0.04 0.00 0.00 0.00 0.00 23.12 18.42 3kr4 s ALA 428 CO -0.15 -3.67 0.91 0.08 0.00 0.00 0.00 175.76 172.93 3kr4 s VAL 429 N 5.27 4.79 0.27 0.00 1.01 -0.78 -4.21 120.40 126.74 3kr4 s VAL 429 Ca 0.49 1.93 -0.19 0.00 0.00 0.00 0.00 61.98 64.20 3kr4 s VAL 429 Cb 0.00 -4.26 0.07 0.00 0.00 0.00 0.00 36.38 32.19 3kr4 s VAL 429 CO -0.07 0.23 0.93 0.00 0.00 0.00 0.00 175.10 176.19 3kr4 s GLU 431 N -2.27 1.65 -0.43 0.00 2.12 -1.26 -1.43 118.70 117.07 3kr4 s GLU 431 Ca 0.19 -0.87 -0.06 0.00 0.36 0.00 0.00 54.97 54.59 3kr4 s GLU 431 Cb -0.04 -1.67 0.11 0.00 0.26 0.00 0.00 34.13 32.79 3kr4 s GLU 431 CO 0.08 0.45 0.27 1.21 -0.54 0.00 0.00 175.26 176.72 3kr4 s ASN 432 N -0.80 5.47 0.36 -1.70 2.47 -0.38 -4.25 114.94 116.11 3kr4 s ASN 432 Ca 0.08 -1.92 0.04 0.00 0.42 0.00 0.00 52.86 51.49 3kr4 s ASN 432 Cb -0.09 -1.92 -0.06 0.00 -1.45 0.00 0.00 41.25 37.73 3kr4 s ASN 432 CO 0.00 -0.60 0.05 -0.04 -3.72 0.00 0.00 177.10 172.79 3kr4 s MET 433 N 1.26 1.76 -0.19 0.43 -1.94 -1.26 -2.01 119.30 117.36 3kr4 s MET 433 Ca 0.06 -1.99 -0.04 0.00 -1.71 0.00 0.00 55.69 52.01 3kr4 s MET 433 Cb -0.24 -1.05 -0.02 0.00 2.01 0.00 0.00 34.83 35.52 3kr4 s MET 433 CO -0.02 -0.18 -0.04 0.08 -0.01 0.00 0.00 175.02 174.85 3kr4 s VAL 434 N -3.14 3.61 0.22 -6.03 1.01 -1.26 -4.54 120.40 110.26 3kr4 s VAL 434 Ca 0.34 -0.44 -0.22 0.00 0.00 0.00 0.00 61.98 61.66 3kr4 s VAL 434 Cb 0.08 -2.61 0.04 0.00 0.00 0.00 0.00 36.38 33.90 3kr4 s VAL 434 CO 0.16 0.46 0.71 -0.55 0.00 0.00 0.00 175.10 175.87 3kr4 s SER 435 N 0.91 -0.36 0.63 3.32 0.15 -1.26 -4.99 113.70 112.09 3kr4 s SER 435 Ca -0.00 -0.37 0.36 0.00 0.70 0.00 0.00 55.95 56.64 3kr4 s SER 435 Cb -0.15 0.66 2.07 0.00 -1.71 0.00 0.00 66.02 66.89 3kr4 s SER 435 CO 0.01 -1.16 2.28 0.07 1.20 0.00 0.00 173.24 175.64 3kr4 h LYS 436 N 2.00 0.00 -0.03 5.44 2.10 -1.97 -2.95 116.57 121.16 3kr4 h LYS 436 Ca -0.24 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 58.41 3kr4 h LYS 436 Cb 1.27 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 32.60 3kr4 h LYS 436 CO 0.28 0.00 0.00 0.09 -2.00 0.00 0.00 179.45 177.82 3kr4 n ASN 437 N -3.45 2.78 -4.80 7.07 5.03 -1.26 -4.99 115.26 115.63 3kr4 n ASN 437 Ca -0.02 -1.92 -0.33 0.00 0.87 0.00 0.00 54.58 53.18 3kr4 n ASN 437 Cb 0.12 -0.00 0.01 0.00 -1.02 0.00 0.00 39.78 38.89 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 -1.99 5.76 0.86 6.41 0.01 -1.12 -3.78 113.70 119.85 3kr4 s SER 438 Ca 0.30 1.79 -0.10 0.00 1.31 0.00 0.00 55.95 59.25 3kr4 s SER 438 Cb 0.20 -2.53 0.11 0.00 0.21 0.00 0.00 66.02 64.01 3kr4 s SER 438 CO 0.31 -1.18 1.12 -0.72 0.41 0.00 0.00 173.24 173.17 3kr4 s TYR 439 N -2.51 2.07 0.22 2.43 1.13 -1.26 -4.86 117.35 114.58 3kr4 s TYR 439 Ca 0.63 1.65 0.12 0.00 -1.41 0.00 0.00 57.07 58.05 3kr4 s TYR 439 Cb -0.16 -3.20 -0.05 0.00 -1.10 0.00 0.00 41.96 37.46 3kr4 s TYR 439 CO 0.38 -2.37 -0.23 1.03 -2.51 0.00 0.00 175.55 171.86 3kr4 s ARG 440 N -4.77 1.57 0.34 -3.49 0.52 -1.26 -4.66 118.95 107.19 3kr4 s ARG 440 Ca 0.64 -1.60 -0.29 0.00 -0.52 0.00 0.00 55.73 53.96 3kr4 s ARG 440 Cb -0.20 -1.82 -0.11 0.00 0.52 0.00 0.00 34.95 33.34 3kr4 s ARG 440 CO 0.57 0.38 1.55 -2.14 0.02 0.00 0.00 175.30 175.68 3kr4 s PRO 441 N -2.93 4.10 0.00 3.54 0.02 -1.26 -1.89 135.00 136.57 3kr4 s PRO 441 Ca 0.24 2.60 0.00 0.00 0.02 0.00 0.00 61.00 63.86 3kr4 s PRO 441 Cb -0.07 -2.99 0.00 0.00 0.02 0.00 0.00 34.50 31.46 3kr4 s PRO 441 CO 0.11 -0.60 0.00 0.41 -0.33 0.00 0.00 177.00 176.59 3kr4 n GLY 442 N 1.24 3.08 3.67 0.52 0.00 0.16 -5.02 105.19 108.84 3kr4 n GLY 442 Ca 0.04 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.66 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 0.03 1.98 -4.36 1.61 9.92 -0.79 -4.51 116.55 120.43 3kr4 n ASP 443 Ca 0.00 1.03 -0.35 0.00 -0.53 0.00 0.00 54.79 54.94 3kr4 n ASP 443 Cb 0.00 -1.46 -0.13 0.00 -0.64 0.00 0.00 41.12 38.89 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 -1.27 3.58 0.26 0.53 1.01 -1.26 -0.63 121.20 123.41 3kr4 s ILE 444 Ca 0.65 -0.43 0.12 0.00 0.00 0.00 0.00 60.65 60.98 3kr4 s ILE 444 Cb -0.50 -2.62 -0.05 0.00 0.01 0.00 0.00 42.46 39.31 3kr4 s ILE 444 CO 0.55 0.43 -0.20 0.27 0.00 0.00 0.00 174.94 175.99 3kr4 s ILE 445 N 1.25 2.39 -0.18 2.92 -4.36 -0.84 -4.94 121.20 117.45 3kr4 s ILE 445 Ca 0.03 -2.36 0.00 0.00 -0.26 0.00 0.00 60.65 58.07 3kr4 s ILE 445 Cb -0.14 -2.26 0.01 0.00 1.25 0.00 0.00 42.46 41.32 3kr4 s ILE 445 CO -0.01 -0.40 -0.17 -0.89 0.24 0.00 0.00 174.94 173.71 3kr4 s THR 446 N -2.48 2.32 0.81 8.37 2.01 -1.26 -0.92 115.64 124.49 3kr4 s THR 446 Ca 0.28 -0.86 -0.12 0.00 0.31 0.00 0.00 61.69 61.31 3kr4 s THR 446 Cb -0.05 -1.98 0.08 0.00 0.01 0.00 0.00 72.50 70.56 3kr4 s THR 446 CO 0.14 0.52 1.10 0.00 -0.69 0.00 0.00 174.62 175.69 3kr4 s ALA 447 N 1.18 2.19 -0.88 7.40 0.00 0.10 -2.51 121.76 129.24 3kr4 s ALA 447 Ca 0.02 -0.23 0.10 0.00 0.00 0.00 0.00 51.96 51.86 3kr4 s ALA 447 Cb -0.14 -3.10 0.46 0.00 0.00 0.00 0.00 23.12 20.34 3kr4 s ALA 447 CO -0.08 -1.79 1.32 -1.13 0.00 0.00 0.00 175.76 174.08 3kr4 n SER 448 N -3.47 0.11 -1.01 0.00 3.41 -0.96 -1.31 113.62 110.40 3kr4 n SER 448 Ca 0.07 0.54 0.09 0.00 -0.26 0.00 0.00 58.87 59.31 3kr4 n SER 448 Cb 0.56 -0.56 0.25 0.00 -0.26 0.00 0.00 64.21 64.21 3kr4 n SER 448 CO 0.00 0.00 0.00 -0.46 -0.16 0.00 0.00 175.04 174.42 3kr4 n ASN 449 N -1.63 2.93 0.00 4.04 6.94 -1.26 -4.93 115.26 121.34 3kr4 n ASN 449 Ca 0.02 -1.98 0.00 0.00 -0.02 0.00 0.00 54.58 52.59 3kr4 n ASN 449 Cb 0.10 -0.35 0.00 0.00 -2.36 0.00 0.00 39.78 37.17 3kr4 n ASN 449 CO 0.00 0.00 0.00 0.61 -1.03 0.00 0.00 177.26 176.84 3kr4 n GLY 450 N 1.38 1.62 3.72 4.83 0.00 -0.42 -5.04 105.19 111.27 3kr4 n GLY 450 Ca 0.18 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.79 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 -0.61 4.37 0.07 1.61 1.02 -1.26 -4.75 119.74 120.20 3kr4 s LYS 451 Ca 0.00 1.95 -0.20 0.00 0.02 0.00 0.00 55.97 57.74 3kr4 s LYS 451 Cb 0.00 -3.28 -0.07 0.00 -0.52 0.00 0.00 37.83 33.96 3kr4 s LYS 451 CO 0.00 -0.35 0.60 0.95 -0.92 0.00 0.00 175.35 175.63 3kr4 s THR 452 N 1.01 4.72 -0.10 2.17 -4.23 -1.26 -0.72 115.64 117.22 3kr4 s THR 452 Ca 0.62 1.29 0.02 0.00 -1.18 0.00 0.00 61.69 62.44 3kr4 s THR 452 Cb -0.34 -3.94 0.02 0.00 1.34 0.00 0.00 72.50 69.58 3kr4 s THR 452 CO 0.30 0.53 -0.14 -0.63 -0.54 0.00 0.00 174.62 174.14 3kr4 s ILE 453 N -0.95 1.39 -0.33 2.99 1.01 -0.10 -1.45 121.20 123.77 3kr4 s ILE 453 Ca 0.30 -0.58 -0.22 0.00 0.00 0.00 0.00 60.65 60.15 3kr4 s ILE 453 Cb -0.20 -1.28 0.00 0.00 0.01 0.00 0.00 42.46 40.99 3kr4 s ILE 453 CO 0.20 0.42 0.70 -0.70 0.00 0.00 0.00 174.94 175.56 3kr4 s GLU 454 N 0.99 3.83 -0.23 2.79 2.12 0.16 -1.98 118.70 126.39 3kr4 s GLU 454 Ca -0.07 0.32 -0.29 0.00 0.36 0.00 0.00 54.97 55.29 3kr4 s GLU 454 Cb -0.15 -3.76 -0.00 0.00 0.26 0.00 0.00 34.13 30.47 3kr4 s GLU 454 CO -0.01 -0.70 1.22 0.08 -0.54 0.00 0.00 175.26 175.31 3kr4 s VAL 455 N 2.83 4.33 -0.20 3.70 1.01 0.19 -1.72 120.40 130.54 3kr4 s VAL 455 Ca 0.28 1.57 0.22 0.00 0.00 0.00 0.00 61.98 64.05 3kr4 s VAL 455 Cb -0.14 -4.13 -0.25 0.00 0.00 0.00 0.00 36.38 31.86 3kr4 s VAL 455 CO 0.14 -0.26 0.66 0.61 0.00 0.00 0.00 175.10 176.24 3kr4 n GLY 456 N 3.78 -1.10 3.32 4.51 0.00 -1.26 0.37 105.19 114.80 3kr4 n GLY 456 Ca 0.14 -0.47 0.03 0.00 0.00 0.00 0.00 46.02 45.72 3kr4 n GLY 456 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 173.32 173.53 3kr4 s ASN 457 N -4.49 -1.12 0.00 1.61 3.84 -1.26 -4.75 114.94 108.77 3kr4 s ASN 457 Ca -0.04 0.99 0.08 0.00 0.21 0.00 0.00 52.86 54.09 3kr4 s ASN 457 Cb 0.13 2.05 0.36 0.00 -0.55 0.00 0.00 41.25 43.24 3kr4 s ASN 457 CO 0.88 -0.21 1.19 0.35 -2.79 0.00 0.00 177.10 176.52 3kr4 n THR 458 N 5.39 1.22 1.06 -5.21 -2.24 -1.26 -1.27 114.28 111.97 3kr4 n THR 458 Ca -0.06 0.30 0.12 0.00 -2.27 0.00 0.00 64.05 62.15 3kr4 n THR 458 Cb 0.51 -1.17 0.20 0.00 -2.10 0.00 0.00 70.33 67.76 3kr4 n THR 458 CO 0.00 0.00 0.00 -0.67 -0.57 0.00 0.00 175.07 173.83 3kr4 n ASP 459 N -1.41 0.84 -2.11 3.42 2.03 -1.01 -3.68 116.55 114.62 3kr4 n ASP 459 Ca 0.03 -0.65 -0.17 0.00 0.52 0.00 0.00 54.79 54.51 3kr4 n ASP 459 Cb 0.08 0.37 -0.06 0.00 -0.72 0.00 0.00 41.12 40.78 3kr4 n ASP 459 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 3kr4 n ALA 460 N -1.16 5.88 0.11 -1.67 0.00 -0.40 -4.67 120.51 118.60 3kr4 n ALA 460 Ca 0.07 -2.07 -0.01 0.00 0.00 0.00 0.00 53.44 51.43 3kr4 n ALA 460 Cb 0.35 -1.91 -0.03 0.00 0.00 0.00 0.00 19.45 17.86 3kr4 n ALA 460 CO 0.00 0.00 0.00 1.05 0.00 0.00 0.00 177.50 178.55 3kr4 h GLU 461 N 2.46 0.00 -0.53 0.00 9.09 -1.79 -3.33 114.58 120.49 3kr4 h GLU 461 Ca 0.27 0.00 0.02 0.00 0.05 0.00 0.00 59.36 59.70 3kr4 h GLU 461 Cb 1.02 0.00 -0.03 0.00 -1.65 0.00 0.00 28.75 28.09 3kr4 h GLU 461 CO 0.57 0.68 0.32 0.78 0.05 0.00 0.00 179.01 181.41 3kr4 h GLY 462 N 3.32 0.75 2.00 1.06 0.00 -1.92 -1.61 103.07 106.67 3kr4 h GLY 462 Ca -0.01 -0.25 -0.01 0.00 0.00 0.00 0.00 47.33 47.06 3kr4 h GLY 462 CO 0.09 0.22 -0.03 0.07 0.00 0.00 0.00 176.54 176.89 3kr4 h ARG 463 N 0.65 0.00 -0.11 4.80 0.11 -1.94 -0.82 114.38 117.06 3kr4 h ARG 463 Ca 0.21 0.00 -0.12 0.00 0.10 0.00 0.00 59.98 60.16 3kr4 h ARG 463 Cb -0.00 0.00 0.00 0.00 1.11 0.00 0.00 29.97 31.08 3kr4 h ARG 463 CO -0.08 0.03 -0.41 -0.07 0.10 0.00 0.00 179.97 179.53 3kr4 h LEU 464 N 0.00 0.56 -0.47 0.08 3.38 -1.46 -0.96 115.31 116.44 3kr4 h LEU 464 Ca -0.00 -0.62 -0.16 0.00 0.09 0.00 0.00 57.88 57.19 3kr4 h LEU 464 Cb 0.64 -0.16 -0.00 0.00 0.09 0.00 0.00 40.66 41.22 3kr4 h LEU 464 CO 0.00 1.08 -0.52 0.71 0.09 0.00 0.00 178.44 179.81 3kr4 h THR 465 N 0.06 1.30 -0.39 0.22 1.35 -1.08 -2.97 112.91 111.41 3kr4 h THR 465 Ca -0.02 -1.73 -0.08 0.00 -0.55 0.00 0.00 66.41 64.03 3kr4 h THR 465 Cb 1.05 1.67 -0.02 0.00 -1.73 0.00 0.00 68.15 69.12 3kr4 h THR 465 CO 0.09 0.55 -0.08 -0.07 -0.25 0.00 0.00 175.52 175.76 3kr4 h LEU 466 N 0.52 0.64 -0.34 3.87 3.38 -1.18 -2.02 115.31 120.19 3kr4 h LEU 466 Ca 0.02 -0.17 0.07 0.00 0.09 0.00 0.00 57.88 57.89 3kr4 h LEU 466 Cb 1.08 -0.17 -0.08 0.00 0.09 0.00 0.00 40.66 41.58 3kr4 h LEU 466 CO 0.10 0.76 -0.20 0.00 0.09 0.00 0.00 178.44 179.19 3kr4 h ALA 467 N 1.30 0.02 -0.12 1.53 0.00 -1.00 0.69 119.26 121.69 3kr4 h ALA 467 Ca 0.11 0.12 -0.20 0.00 0.00 0.00 0.00 54.91 54.94 3kr4 h ALA 467 Cb 0.50 0.47 0.00 0.00 0.00 0.00 0.00 17.79 18.76 3kr4 h ALA 467 CO 0.03 -0.59 -0.75 -0.44 0.00 0.00 0.00 179.25 177.50 3kr4 h ASP 468 N -0.16 0.70 -0.68 0.00 3.32 -1.50 -1.93 116.42 116.18 3kr4 h ASP 468 Ca 0.17 -0.46 0.02 0.00 0.02 0.00 0.00 57.03 56.78 3kr4 h ASP 468 Cb 0.42 -0.21 -0.04 0.00 0.22 0.00 0.00 39.33 39.73 3kr4 h ASP 468 CO -0.43 1.23 0.45 0.00 -1.72 0.00 0.00 179.24 178.76 3kr4 h ALA 469 N 0.76 1.57 -0.31 3.45 0.00 -0.95 -1.65 119.26 122.14 3kr4 h ALA 469 Ca -0.04 -0.04 -0.13 0.00 0.00 0.00 0.00 54.91 54.70 3kr4 h ALA 469 Cb 1.35 -0.25 -0.00 0.00 0.00 0.00 0.00 17.79 18.88 3kr4 h ALA 469 CO 0.14 0.37 -0.30 -0.07 0.00 0.00 0.00 179.25 179.39 3kr4 h LEU 470 N 0.86 0.81 -0.72 0.00 3.38 0.69 0.11 115.31 120.45 3kr4 h LEU 470 Ca 0.26 -0.47 -0.02 0.00 0.09 0.00 0.00 57.88 57.74 3kr4 h LEU 470 Cb -0.00 -0.23 -0.03 0.00 0.09 0.00 0.00 40.66 40.49 3kr4 h LEU 470 CO -0.07 1.11 0.35 0.58 0.09 0.00 0.00 178.44 180.51 3kr4 h VAL 471 N 0.52 1.23 0.01 1.22 2.07 -1.18 0.46 116.25 120.57 3kr4 h VAL 471 Ca 0.05 -0.64 0.00 0.00 0.82 0.00 0.00 66.70 66.94 3kr4 h VAL 471 Cb 0.88 0.33 -0.00 0.00 -1.52 0.00 0.00 31.29 30.98 3kr4 h VAL 471 CO 0.08 0.27 -0.01 0.22 0.02 0.00 0.00 177.57 178.14 3kr4 h TYR 472 N 1.00 -0.03 -0.20 1.57 3.20 -1.14 -2.58 116.97 118.79 3kr4 h TYR 472 Ca 0.25 0.00 0.05 0.00 3.14 0.00 0.00 58.73 62.17 3kr4 h TYR 472 Cb 0.10 0.01 -0.05 0.00 1.54 0.00 0.00 36.73 38.33 3kr4 h TYR 472 CO 0.00 -0.02 -0.15 0.00 -1.64 0.00 0.00 178.16 176.36 3kr4 h ALA 473 N 0.96 -0.00 -0.49 1.82 0.00 -0.47 -2.79 119.26 118.29 3kr4 h ALA 473 Ca 0.00 0.08 0.01 0.00 0.00 0.00 0.00 54.91 55.00 3kr4 h ALA 473 Cb 0.03 0.32 -0.02 0.00 0.00 0.00 0.00 17.79 18.12 3kr4 h ALA 473 CO -0.00 -0.57 0.32 1.49 0.00 0.00 0.00 179.25 180.48 3kr4 h GLU 474 N -0.15 0.62 0.00 0.00 4.81 -0.83 -0.09 114.58 118.94 3kr4 h GLU 474 Ca 0.12 -0.04 0.00 0.00 -0.13 0.00 0.00 59.36 59.31 3kr4 h GLU 474 Cb 0.32 -0.14 0.00 0.00 0.63 0.00 0.00 28.75 29.56 3kr4 h GLU 474 CO -0.29 0.41 0.00 0.87 -0.73 0.00 0.00 179.01 179.27 3kr4 h LYS 475 N 0.64 0.00 0.00 1.92 1.57 -1.18 -1.88 116.57 117.64 3kr4 h LYS 475 Ca 0.18 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.96 3kr4 h LYS 475 Cb -0.05 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.26 3kr4 h LYS 475 CO -0.04 0.00 0.00 1.28 -0.57 0.00 0.00 179.45 180.12 3kr4 n LEU 476 N -2.66 0.39 -2.40 2.94 4.77 -0.05 -4.95 117.00 115.04 3kr4 n LEU 476 Ca -0.00 0.56 -0.08 0.00 -0.03 0.00 0.00 56.01 56.46 3kr4 n LEU 476 Cb 0.16 -0.47 0.04 0.00 -2.33 0.00 0.00 43.42 40.82 3kr4 n LEU 476 CO 0.19 -0.26 0.03 0.61 -1.33 0.00 0.00 177.39 176.63 3kr4 n GLY 477 N 0.69 -0.14 3.94 -0.72 0.00 -0.71 -5.05 105.19 103.20 3kr4 n GLY 477 Ca 0.04 0.10 -0.19 0.00 0.00 0.00 0.00 46.02 45.98 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 -3.20 3.46 -0.01 1.61 -7.23 -1.26 -4.93 120.40 108.84 3kr4 s VAL 478 Ca 0.19 -1.15 -0.02 0.00 -1.81 0.00 0.00 61.98 59.19 3kr4 s VAL 478 Cb -0.02 -3.19 -0.27 0.00 0.56 0.00 0.00 36.38 33.45 3kr4 s VAL 478 CO 0.39 -0.10 0.80 0.44 -0.31 0.00 0.00 175.10 176.32 3kr4 h ASP 479 N 0.95 0.36 -4.20 4.85 3.32 -0.31 -3.47 116.42 117.91 3kr4 h ASP 479 Ca -0.43 -0.53 -0.36 0.00 0.02 0.00 0.00 57.03 55.73 3kr4 h ASP 479 Cb 1.26 -0.12 -0.26 0.00 0.22 0.00 0.00 39.33 40.43 3kr4 h ASP 479 CO 0.53 1.45 -0.76 -0.31 -1.72 0.00 0.00 179.24 178.42 3kr4 s TYR 480 N -2.61 0.75 -0.13 4.55 2.02 -1.06 -4.00 117.35 116.86 3kr4 s TYR 480 Ca -0.10 -0.24 0.02 0.00 -0.37 0.00 0.00 57.07 56.38 3kr4 s TYR 480 Cb 0.07 -0.46 0.01 0.00 -0.40 0.00 0.00 41.96 41.18 3kr4 s TYR 480 CO 0.84 -0.02 -0.20 0.42 -1.57 0.00 0.00 175.55 175.02 3kr4 s ILE 481 N -0.54 1.92 -0.15 2.71 1.01 -0.16 -0.94 121.20 125.05 3kr4 s ILE 481 Ca -0.00 -0.89 0.02 0.00 0.00 0.00 0.00 60.65 59.78 3kr4 s ILE 481 Cb -0.05 -1.71 0.01 0.00 0.01 0.00 0.00 42.46 40.72 3kr4 s ILE 481 CO 0.00 0.52 -0.21 -0.69 0.00 0.00 0.00 174.94 174.56 3kr4 s VAL 482 N 0.89 2.12 0.08 2.92 1.01 -0.10 -1.29 120.40 126.04 3kr4 s VAL 482 Ca -0.06 -0.95 0.05 0.00 0.00 0.00 0.00 61.98 61.01 3kr4 s VAL 482 Cb -0.15 -1.86 -0.04 0.00 0.00 0.00 0.00 36.38 34.33 3kr4 s VAL 482 CO -0.03 0.54 -0.02 1.51 0.00 0.00 0.00 175.10 177.11 3kr4 s ASP 483 N 0.90 4.91 -0.05 3.32 1.47 0.15 -1.12 116.67 126.25 3kr4 s ASP 483 Ca -0.05 -0.19 0.00 0.00 1.18 0.00 0.00 52.55 53.49 3kr4 s ASP 483 Cb -0.15 -1.15 0.02 0.00 -0.34 0.00 0.00 42.92 41.31 3kr4 s ASP 483 CO -0.04 0.19 -0.03 -0.51 0.68 0.00 0.00 175.17 175.46 3kr4 s ILE 484 N -1.26 0.48 -0.10 2.11 2.07 0.09 -0.20 121.20 124.38 3kr4 s ILE 484 Ca 0.24 -0.04 -0.22 0.00 -1.41 0.00 0.00 60.65 59.22 3kr4 s ILE 484 Cb -0.12 -0.55 0.05 0.00 0.13 0.00 0.00 42.46 41.98 3kr4 s ILE 484 CO 0.16 0.23 0.52 0.00 -1.91 0.00 0.00 174.94 173.95 3kr4 s ALA 485 N 1.26 -1.32 -1.34 1.50 0.00 -0.29 -1.44 121.76 120.13 3kr4 s ALA 485 Ca -0.06 1.10 -0.13 0.00 0.00 0.00 0.00 51.96 52.87 3kr4 s ALA 485 Cb -0.14 -0.31 0.10 0.00 0.00 0.00 0.00 23.12 22.78 3kr4 s ALA 485 CO -0.02 -0.30 1.93 0.25 0.00 0.00 0.00 175.76 177.62 3kr4 n THR 486 N 1.71 3.93 -0.04 0.00 -2.24 -1.26 -0.66 114.28 115.71 3kr4 n THR 486 Ca -0.18 -3.87 -0.22 0.00 -2.27 0.00 0.00 64.05 57.51 3kr4 n THR 486 Cb 0.56 -2.47 -0.13 0.00 -2.10 0.00 0.00 70.33 66.20 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 5.71 2.43 -3.82 3.22 7.94 -1.26 -4.75 117.00 126.47 3kr4 n LEU 487 Ca 0.46 0.24 -0.23 0.00 -1.11 0.00 0.00 56.01 55.37 3kr4 n LEU 487 Cb 0.40 -1.05 -0.17 0.00 0.53 0.00 0.00 43.42 43.13 3kr4 n LEU 487 CO 0.81 0.70 -0.40 0.42 -1.11 0.00 0.00 177.39 177.82 3kr4 s THR 488 N -2.50 0.51 0.49 1.96 -4.23 -1.26 -4.96 115.64 105.64 3kr4 s THR 488 Ca -0.26 0.00 0.30 0.00 -1.18 0.00 0.00 61.69 60.56 3kr4 s THR 488 Cb 0.07 -0.61 0.50 0.00 1.34 0.00 0.00 72.50 73.80 3kr4 s THR 488 CO 0.69 0.27 1.78 1.23 -0.54 0.00 0.00 174.62 178.05 3kr4 h GLY 489 N 8.02 0.49 1.46 3.99 0.00 -1.94 -2.06 103.07 113.04 3kr4 h GLY 489 Ca -0.26 -0.08 0.01 0.00 0.00 0.00 0.00 47.33 47.01 3kr4 h GLY 489 CO 0.33 -0.07 0.26 0.00 0.00 0.00 0.00 176.54 177.06 3kr4 h ALA 490 N 1.48 1.33 -0.68 3.60 0.00 -1.96 -1.83 119.26 121.20 3kr4 h ALA 490 Ca 0.60 -0.00 0.07 0.00 0.00 0.00 0.00 54.91 55.58 3kr4 h ALA 490 Cb 2.06 0.00 -0.04 0.00 0.00 0.00 0.00 17.79 19.81 3kr4 h ALA 490 CO -0.13 -0.28 0.45 0.52 0.00 0.00 0.00 179.25 179.81 3kr4 h MET 491 N 0.00 0.62 0.00 0.00 2.86 -1.76 -0.48 114.93 116.17 3kr4 h MET 491 Ca 0.01 -0.04 -0.01 0.00 -2.06 0.00 0.00 59.70 57.61 3kr4 h MET 491 Cb 0.54 -0.14 -0.00 0.00 0.06 0.00 0.00 31.60 32.06 3kr4 h MET 491 CO -0.00 0.41 -0.02 -0.07 1.06 0.00 0.00 176.91 178.29 3kr4 h LEU 492 N 0.64 0.00 0.00 1.22 3.38 -1.56 0.43 115.31 119.42 3kr4 h LEU 492 Ca 0.30 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.27 3kr4 h LEU 492 Cb 0.35 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.10 3kr4 h LEU 492 CO -0.10 0.02 -1.18 -1.22 0.09 0.00 0.00 178.44 176.06 3kr4 n TYR 493 N -4.31 0.15 -0.09 1.13 4.02 -0.25 -3.61 117.16 114.19 3kr4 n TYR 493 Ca -0.03 0.04 -0.10 0.00 -0.01 0.00 0.00 57.90 57.80 3kr4 n TYR 493 Cb 0.11 -0.34 -0.04 0.00 -0.02 0.00 0.00 39.34 39.06 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 -1.89 1.93 -0.03 7.72 3.41 -0.81 -4.85 113.62 119.09 3kr4 n SER 494 Ca 0.01 0.36 0.00 0.00 -0.26 0.00 0.00 58.87 58.99 3kr4 n SER 494 Cb 0.43 -0.76 -0.10 0.00 -0.26 0.00 0.00 64.21 63.52 3kr4 n SER 494 CO 0.00 0.00 0.00 0.18 -0.16 0.00 0.00 175.04 175.06 3kr4 n LEU 495 N -4.46 0.00 0.00 1.04 4.77 -0.21 -5.10 117.00 113.05 3kr4 n LEU 495 Ca -0.17 0.00 0.00 0.00 -0.03 0.00 0.00 56.01 55.81 3kr4 n LEU 495 Cb 0.53 0.15 0.00 0.00 -2.33 0.00 0.00 43.42 41.77 3kr4 n LEU 495 CO 0.19 0.15 0.00 0.61 -1.33 0.00 0.00 177.39 177.00 3kr4 n GLY 496 N 2.02 -0.25 0.21 -0.72 0.00 -0.03 -4.33 105.19 102.09 3kr4 n GLY 496 Ca -0.11 -1.68 0.12 0.00 0.00 0.00 0.00 46.02 44.36 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 -0.12 2.61 -2.24 -1.26 -4.25 114.28 109.02 3kr4 n THR 497 Ca 0.00 -0.11 -0.19 0.00 -2.27 0.00 0.00 64.05 61.48 3kr4 n THR 497 Cb 0.00 0.49 -0.12 0.00 -2.10 0.00 0.00 70.33 68.60 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 -0.79 1.99 -4.41 3.42 7.64 -1.26 -4.29 113.62 115.91 3kr4 n SER 498 Ca 0.10 -0.07 -0.33 0.00 1.01 0.00 0.00 58.87 59.58 3kr4 n SER 498 Cb 0.36 -0.48 -0.14 0.00 -1.01 0.00 0.00 64.21 62.94 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 -2.52 2.67 0.62 1.43 4.12 -1.26 -4.52 117.35 117.89 3kr4 s TYR 499 Ca -0.35 -0.39 -0.11 0.00 0.02 0.00 0.00 57.07 56.25 3kr4 s TYR 499 Cb 0.09 -1.68 -0.03 0.00 -1.52 0.00 0.00 41.96 38.82 3kr4 s TYR 499 CO 0.60 0.01 1.02 0.00 0.02 0.00 0.00 175.55 177.20 3kr4 s ALA 500 N -0.35 3.10 -0.02 3.71 0.00 -0.80 -4.52 121.76 122.89 3kr4 s ALA 500 Ca 0.03 -0.15 -0.01 0.00 0.00 0.00 0.00 51.96 51.83 3kr4 s ALA 500 Cb -0.12 -3.04 -0.04 0.00 0.00 0.00 0.00 23.12 19.92 3kr4 s ALA 500 CO 0.02 -0.71 0.10 0.20 0.00 0.00 0.00 175.76 175.38 3kr4 s GLY 501 N -4.19 2.05 -0.06 0.00 0.00 -1.06 -0.64 107.32 103.41 3kr4 s GLY 501 Ca 0.55 -0.83 0.05 0.00 0.00 0.00 0.00 44.72 44.49 3kr4 s GLY 501 CO 0.53 -0.70 -0.23 0.54 0.00 0.00 0.00 173.10 173.25 3kr4 s VAL 502 N -1.20 2.26 0.19 1.40 0.11 -0.36 -0.83 120.40 121.97 3kr4 s VAL 502 Ca 0.23 -0.99 0.08 0.00 -2.93 0.00 0.00 61.98 58.36 3kr4 s VAL 502 Cb -0.12 -1.84 -0.04 0.00 -1.53 0.00 0.00 36.38 32.85 3kr4 s VAL 502 CO 0.14 0.57 -0.16 -0.36 -3.33 0.00 0.00 175.10 171.95 3kr4 s PHE 503 N -0.22 1.77 0.05 1.54 0.08 0.23 -0.99 117.98 120.43 3kr4 s PHE 503 Ca -0.02 -0.51 -0.28 0.00 0.12 0.00 0.00 56.93 56.24 3kr4 s PHE 503 Cb -0.13 -0.85 0.10 0.00 -0.57 0.00 0.00 43.02 41.57 3kr4 s PHE 503 CO 0.03 0.35 1.18 0.20 -0.10 0.00 0.00 175.22 176.89 3kr4 s GLY 504 N -2.99 -0.25 0.00 4.36 0.00 -1.26 -0.52 107.32 106.66 3kr4 s GLY 504 Ca 0.19 0.31 0.17 0.00 0.00 0.00 0.00 44.72 45.39 3kr4 s GLY 504 CO 0.07 1.37 1.29 1.16 0.00 0.00 0.00 173.10 176.99 3kr4 n ASN 505 N -0.69 3.15 -3.61 1.64 0.23 -0.33 -4.80 115.26 110.85 3kr4 n ASN 505 Ca -0.05 -1.91 -0.15 0.00 -0.53 0.00 0.00 54.58 51.93 3kr4 n ASN 505 Cb 0.61 -0.25 -0.14 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 -1.16 0.71 0.20 0.53 3.84 -1.26 -4.89 114.94 112.91 3kr4 s ASN 506 Ca 0.32 0.31 -0.10 0.00 0.21 0.00 0.00 52.86 53.60 3kr4 s ASN 506 Cb 0.18 0.52 0.12 0.00 -0.55 0.00 0.00 41.25 41.52 3kr4 s ASN 506 CO 0.24 -0.26 1.79 -0.33 -2.79 0.00 0.00 177.10 175.74 3kr4 h GLU 507 N 8.31 1.01 -0.03 0.43 3.07 -1.96 -1.82 114.58 123.59 3kr4 h GLU 507 Ca -0.15 -0.15 0.00 0.00 -0.50 0.00 0.00 59.36 58.57 3kr4 h GLU 507 Cb 1.13 -0.18 -0.00 0.00 -0.84 0.00 0.00 28.75 28.85 3kr4 h GLU 507 CO 0.18 0.80 0.01 0.93 -1.40 0.00 0.00 179.01 179.52 3kr4 h GLU 508 N 0.98 0.02 -0.79 2.33 3.07 -1.99 -0.90 114.58 117.31 3kr4 h GLU 508 Ca 0.24 -0.00 0.04 0.00 -0.50 0.00 0.00 59.36 59.14 3kr4 h GLU 508 Cb 0.12 -0.01 -0.05 0.00 -0.84 0.00 0.00 28.75 27.97 3kr4 h GLU 508 CO -0.03 0.02 0.49 1.25 -1.40 0.00 0.00 179.01 179.34 3kr4 h LEU 509 N 0.02 0.80 -0.64 1.33 5.85 -1.93 -1.79 115.31 118.95 3kr4 h LEU 509 Ca 0.01 0.00 0.03 0.00 0.84 0.00 0.00 57.88 58.77 3kr4 h LEU 509 Cb 0.01 -0.17 -0.04 0.00 0.37 0.00 0.00 40.66 40.83 3kr4 h LEU 509 CO -0.02 0.54 0.39 0.40 -0.34 0.00 0.00 178.44 179.41 3kr4 h ILE 510 N 0.94 1.07 -0.65 4.05 2.04 -1.07 -1.06 117.51 122.83 3kr4 h ILE 510 Ca 0.32 -0.26 -0.03 0.00 1.00 0.00 0.00 64.86 65.89 3kr4 h ILE 510 Cb 0.06 0.24 -0.03 0.00 -0.74 0.00 0.00 36.82 36.35 3kr4 h ILE 510 CO -0.13 0.14 0.27 0.78 0.00 0.00 0.00 178.15 179.21 3kr4 h ASN 511 N 0.76 0.87 -0.74 1.72 2.35 -0.94 0.30 115.58 119.91 3kr4 h ASN 511 Ca 0.26 -0.11 -0.03 0.00 -0.55 0.00 0.00 56.30 55.86 3kr4 h ASN 511 Cb 0.04 -0.22 -0.03 0.00 0.05 0.00 0.00 38.32 38.15 3kr4 h ASN 511 CO -0.11 0.77 0.34 0.11 -1.65 0.00 0.00 177.43 176.89 3kr4 h LYS 512 N 0.94 1.07 -0.41 0.81 1.57 -0.97 0.16 116.57 119.74 3kr4 h LYS 512 Ca 0.22 -0.17 -0.03 0.00 -1.87 0.00 0.00 60.65 58.81 3kr4 h LYS 512 Cb 0.17 -0.19 -0.02 0.00 0.08 0.00 0.00 32.23 32.27 3kr4 h LYS 512 CO -0.02 0.85 0.15 0.82 -0.57 0.00 0.00 179.45 180.69 3kr4 h ILE 513 N 1.04 1.20 -0.83 1.86 1.08 -0.62 -0.70 117.51 120.54 3kr4 h ILE 513 Ca 0.25 -0.64 -0.01 0.00 -0.39 0.00 0.00 64.86 64.07 3kr4 h ILE 513 Cb 0.15 0.86 -0.04 0.00 -3.07 0.00 0.00 36.82 34.71 3kr4 h ILE 513 CO -0.03 0.23 0.47 -0.07 -0.69 0.00 0.00 178.15 178.07 3kr4 h LEU 514 N 0.52 1.03 -0.52 1.44 3.38 -0.71 0.71 115.31 121.15 3kr4 h LEU 514 Ca 0.14 -0.09 -0.05 0.00 0.09 0.00 0.00 57.88 57.97 3kr4 h LEU 514 Cb 0.21 -0.26 -0.02 0.00 0.09 0.00 0.00 40.66 40.68 3kr4 h LEU 514 CO -0.01 0.82 0.12 -0.61 0.09 0.00 0.00 178.44 178.84 3kr4 h GLN 515 N 1.15 0.84 -0.70 1.13 5.75 -0.79 -1.56 115.11 120.94 3kr4 h GLN 515 Ca 0.30 -0.21 0.03 0.00 -0.15 0.00 0.00 58.65 58.62 3kr4 h GLN 515 Cb 0.00 -0.11 -0.04 0.00 1.07 0.00 0.00 27.48 28.41 3kr4 h GLN 515 CO -0.05 0.81 0.46 0.77 -2.65 0.00 0.00 178.83 178.17 3kr4 h SER 516 N 0.73 0.74 -0.70 -0.69 0.02 -0.51 -1.90 113.55 111.25 3kr4 h SER 516 Ca 0.16 -0.01 -0.04 0.00 -0.84 0.00 0.00 61.79 61.06 3kr4 h SER 516 Cb 0.35 -0.17 -0.03 0.00 0.14 0.00 0.00 62.40 62.69 3kr4 h SER 516 CO 0.00 0.52 0.28 -1.28 -1.14 0.00 0.00 176.83 175.21 3kr4 h SER 517 N 0.86 0.97 -0.41 3.07 0.87 -0.39 -0.41 113.55 118.10 3kr4 h SER 517 Ca 0.28 -0.17 -0.06 0.00 -1.23 0.00 0.00 61.79 60.60 3kr4 h SER 517 Cb 0.04 -0.25 -0.02 0.00 -0.44 0.00 0.00 62.40 61.73 3kr4 h SER 517 CO -0.08 0.88 0.02 0.11 -0.53 0.00 0.00 176.83 177.23 3kr4 h LYS 518 N 1.00 0.72 0.00 2.24 1.79 -0.55 -1.83 116.57 119.93 3kr4 h LYS 518 Ca 0.23 -0.22 -0.19 0.00 -2.18 0.00 0.00 60.65 58.30 3kr4 h LYS 518 Cb 0.21 -0.07 -0.03 0.00 -1.58 0.00 0.00 32.23 30.77 3kr4 h LYS 518 CO -0.02 0.79 -0.89 1.79 -1.08 0.00 0.00 179.45 180.04 3kr4 h THR 519 N 0.55 1.63 0.00 -0.16 1.35 -1.26 -3.12 112.91 111.91 3kr4 h THR 519 Ca 0.12 -3.05 0.00 0.00 -0.55 0.00 0.00 66.41 62.93 3kr4 h THR 519 Cb 0.45 2.65 0.00 0.00 -1.73 0.00 0.00 68.15 69.52 3kr4 h THR 519 CO 0.02 0.87 -0.03 -1.54 -0.25 0.00 0.00 175.52 174.59 3kr4 n SER 520 N -3.47 0.54 -2.43 5.36 3.41 -0.18 -4.87 113.62 111.98 3kr4 n SER 520 Ca -0.00 0.53 -0.18 0.00 -0.26 0.00 0.00 58.87 58.95 3kr4 n SER 520 Cb 0.85 -0.66 -0.01 0.00 -0.26 0.00 0.00 64.21 64.13 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 -2.00 -5.24 -4.25 4.04 3.02 -0.70 -4.86 115.26 105.27 3kr4 n ASN 521 Ca 0.06 0.05 -0.38 0.00 -0.03 0.00 0.00 54.58 54.28 3kr4 n ASN 521 Cb 0.40 -4.38 -0.12 0.00 -0.61 0.00 0.00 39.78 35.07 3kr4 n ASN 521 CO 0.00 0.00 0.00 -1.61 -2.62 0.00 0.00 177.26 173.03 3kr4 s GLU 522 N -5.06 2.54 0.24 3.52 2.02 -1.12 -4.95 118.70 115.88 3kr4 s GLU 522 Ca 0.01 -1.30 -0.30 0.00 0.02 0.00 0.00 54.97 53.40 3kr4 s GLU 522 Cb -0.00 -3.49 -0.09 0.00 0.10 0.00 0.00 34.13 30.65 3kr4 s GLU 522 CO 0.01 -0.75 1.01 -1.25 0.02 0.00 0.00 175.26 174.30 3kr4 s PRO 523 N 1.36 4.76 0.03 0.39 0.04 -1.26 -4.54 135.00 135.78 3kr4 s PRO 523 Ca -0.00 1.61 0.01 0.00 0.04 0.00 0.00 61.00 62.66 3kr4 s PRO 523 Cb -0.20 -3.25 -0.02 0.00 0.04 0.00 0.00 34.50 31.06 3kr4 s PRO 523 CO 0.02 0.37 -0.05 0.08 0.04 0.00 0.00 177.00 177.45 3kr4 s VAL 524 N -1.05 0.32 -0.03 -0.36 1.01 -1.26 -1.91 120.40 117.12 3kr4 s VAL 524 Ca 0.43 -0.88 0.04 0.00 0.00 0.00 0.00 61.98 61.57 3kr4 s VAL 524 Cb -0.28 -0.41 -0.00 0.00 0.00 0.00 0.00 36.38 35.68 3kr4 s VAL 524 CO 0.35 -0.37 -0.14 0.86 0.00 0.00 0.00 175.10 175.80 3kr4 s TRP 525 N -1.23 1.42 0.02 5.22 -0.11 0.19 -4.91 118.94 119.54 3kr4 s TRP 525 Ca -0.11 -0.37 -0.30 0.00 1.22 0.00 0.00 56.10 56.54 3kr4 s TRP 525 Cb -0.09 -0.96 -0.05 0.00 -1.50 0.00 0.00 33.47 30.87 3kr4 s TRP 525 CO -0.00 -0.12 1.34 -0.46 -4.62 0.00 0.00 176.95 173.08 3kr4 s TRP 526 N 0.03 3.05 0.12 5.86 -0.00 -1.26 -1.22 118.94 125.51 3kr4 s TRP 526 Ca -0.02 0.97 0.10 0.00 -0.00 0.00 0.00 56.10 57.15 3kr4 s TRP 526 Cb -0.10 -3.59 -0.04 0.00 -0.00 0.00 0.00 33.47 29.74 3kr4 s TRP 526 CO 0.01 -2.09 -0.23 -0.51 -0.00 0.00 0.00 176.95 174.13 3kr4 s LEU 527 N 1.99 2.48 0.31 5.86 1.43 -0.16 -4.91 118.68 125.67 3kr4 s LEU 527 Ca 0.62 -0.67 -0.20 0.00 -1.03 0.00 0.00 54.13 52.86 3kr4 s LEU 527 Cb -0.31 -1.36 -0.09 0.00 0.03 0.00 0.00 46.19 44.46 3kr4 s LEU 527 CO 0.27 0.18 0.81 -2.16 0.23 0.00 0.00 176.35 175.68 3kr4 s PRO 528 N -2.07 4.24 -0.50 1.29 0.04 -1.26 -4.41 135.00 132.32 3kr4 s PRO 528 Ca 0.16 0.94 -0.20 0.00 0.04 0.00 0.00 61.00 61.93 3kr4 s PRO 528 Cb -0.10 -2.61 0.05 0.00 0.04 0.00 0.00 34.50 31.87 3kr4 s PRO 528 CO 0.08 0.23 0.67 0.42 0.04 0.00 0.00 177.00 178.44 3kr4 s ILE 529 N -1.79 4.80 -0.45 0.56 1.01 -1.26 -4.83 121.20 119.23 3kr4 s ILE 529 Ca 0.51 -0.26 -0.19 0.00 0.00 0.00 0.00 60.65 60.72 3kr4 s ILE 529 Cb -0.14 -4.31 0.03 0.00 0.01 0.00 0.00 42.46 38.06 3kr4 s ILE 529 CO 0.19 -0.80 0.55 -0.63 0.00 0.00 0.00 174.94 174.25 3kr4 s ILE 530 N 2.86 4.95 0.46 2.92 1.01 -1.26 -4.94 121.20 127.20 3kr4 s ILE 530 Ca 0.19 -0.28 0.20 0.00 0.00 0.00 0.00 60.65 60.76 3kr4 s ILE 530 Cb -0.17 -4.17 0.24 0.00 0.01 0.00 0.00 42.46 38.37 3kr4 s ILE 530 CO 0.14 -0.59 2.06 0.78 0.00 0.00 0.00 174.94 177.33 3kr4 h ASN 531 N 8.85 0.00 -0.39 3.58 2.35 -1.99 -1.91 115.58 126.06 3kr4 h ASN 531 Ca -0.26 0.00 0.11 0.00 -0.55 0.00 0.00 56.30 55.60 3kr4 h ASN 531 Cb 1.10 0.00 -0.02 0.00 0.05 0.00 0.00 38.32 39.46 3kr4 h ASN 531 CO 0.88 0.13 0.43 -0.08 -1.65 0.00 0.00 177.43 177.13 3kr4 h GLU 532 N 0.00 0.00 -0.00 0.81 4.81 -2.05 -0.66 114.58 117.49 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 0.25 0.00 0.00 0.00 0.63 0.00 0.00 28.75 29.63 3kr4 h GLU 532 CO 0.02 0.00 -0.22 0.66 -0.73 0.00 0.00 179.01 178.74 3kr4 n TYR 533 N -3.70 0.00 -0.09 0.92 0.53 -0.72 -4.20 117.16 109.90 3kr4 n TYR 533 Ca 0.07 0.00 -0.01 0.00 -1.02 0.00 0.00 57.90 56.94 3kr4 n TYR 533 Cb 0.60 -0.25 0.25 0.00 -1.03 0.00 0.00 39.34 38.91 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 0.42 0.73 -0.06 -0.72 9.65 -1.27 -2.24 114.38 120.88 3kr4 h ARG 534 Ca 0.00 -0.13 0.02 0.00 -1.10 0.00 0.00 59.98 58.77 3kr4 h ARG 534 Cb 0.44 -0.12 -0.00 0.00 -1.39 0.00 0.00 29.97 28.90 3kr4 h ARG 534 CO 0.00 0.65 0.08 0.00 2.80 0.00 0.00 179.97 183.50 3kr4 h ALA 535 N 1.44 1.60 0.00 2.80 0.00 -1.77 -0.89 119.26 122.44 3kr4 h ALA 535 Ca 0.16 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.07 3kr4 h ALA 535 Cb 0.23 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.03 3kr4 h ALA 535 CO -0.01 -0.11 0.00 0.25 0.00 0.00 0.00 179.25 179.38 3kr4 n THR 536 N -3.78 0.91 0.70 0.00 -2.24 -0.84 -1.75 114.28 107.28 3kr4 n THR 536 Ca -0.01 0.29 0.11 0.00 -2.27 0.00 0.00 64.05 62.16 3kr4 n THR 536 Cb 0.17 -1.20 0.28 0.00 -2.10 0.00 0.00 70.33 67.48 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 -2.10 2.59 -4.59 3.22 4.77 -0.34 -4.41 117.00 116.14 3kr4 n LEU 537 Ca 0.02 -1.14 -0.43 0.00 -0.03 0.00 0.00 56.01 54.43 3kr4 n LEU 537 Cb 0.20 -0.21 -0.02 0.00 -2.33 0.00 0.00 43.42 41.06 3kr4 n LEU 537 CO 0.17 0.57 1.22 0.20 -1.33 0.00 0.00 177.39 178.23 3kr4 s ASN 538 N -1.43 6.31 0.31 -1.43 0.01 -0.72 -0.00 114.94 117.98 3kr4 s ASN 538 Ca 0.35 0.66 -0.27 0.00 -0.71 0.00 0.00 52.86 52.88 3kr4 s ASN 538 Cb 0.20 -2.54 -0.09 0.00 0.41 0.00 0.00 41.25 39.22 3kr4 s ASN 538 CO 0.28 -1.49 1.00 -0.55 -1.51 0.00 0.00 177.10 174.83 3kr4 s SER 539 N 3.94 7.28 0.39 -1.22 0.15 -1.26 -4.79 113.70 118.19 3kr4 s SER 539 Ca 0.58 2.02 0.06 0.00 0.70 0.00 0.00 55.95 59.31 3kr4 s SER 539 Cb -0.12 -2.60 0.80 0.00 -1.71 0.00 0.00 66.02 62.39 3kr4 s SER 539 CO 0.31 -0.11 2.04 0.50 1.20 0.00 0.00 173.24 177.17 3kr4 h LYS 540 N 3.45 0.62 0.00 5.44 1.63 -1.97 -3.39 116.57 122.35 3kr4 h LYS 540 Ca -0.47 -0.04 -0.15 0.00 -0.85 0.00 0.00 60.65 59.15 3kr4 h LYS 540 Cb 1.20 -0.14 -0.02 0.00 -0.60 0.00 0.00 32.23 32.67 3kr4 h LYS 540 CO 0.66 0.41 -1.52 0.66 -3.45 0.00 0.00 179.45 176.21 3kr4 n TYR 541 N -4.47 0.00 -2.74 1.91 4.01 -1.26 -5.07 117.16 109.55 3kr4 n TYR 541 Ca 0.05 0.00 -0.22 0.00 -0.16 0.00 0.00 57.90 57.57 3kr4 n TYR 541 Cb 0.08 -0.34 0.08 0.00 -0.31 0.00 0.00 39.34 38.85 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 -2.18 4.05 0.29 -0.72 0.00 -1.26 -4.99 121.76 116.95 3kr4 s ALA 542 Ca -0.13 -1.77 0.03 0.00 0.00 0.00 0.00 51.96 50.09 3kr4 s ALA 542 Cb 0.04 -1.85 0.46 0.00 0.00 0.00 0.00 23.12 21.76 3kr4 s ALA 542 CO 0.18 -1.12 1.76 -0.44 0.00 0.00 0.00 175.76 176.14 3kr4 h ASP 543 N -0.18 0.48 -5.01 0.00 3.32 -1.58 -3.37 116.42 110.07 3kr4 h ASP 543 Ca -0.36 -0.15 -0.11 0.00 0.02 0.00 0.00 57.03 56.44 3kr4 h ASP 543 Cb 1.28 -0.13 -0.19 0.00 0.22 0.00 0.00 39.33 40.51 3kr4 h ASP 543 CO 0.43 0.69 -0.26 -0.51 -1.72 0.00 0.00 179.24 177.86 3kr4 s ILE 544 N -4.59 0.07 0.18 0.35 2.07 -0.74 -4.45 121.20 114.08 3kr4 s ILE 544 Ca -0.07 -0.54 -0.21 0.00 -1.41 0.00 0.00 60.65 58.42 3kr4 s ILE 544 Cb 0.14 -0.73 -0.08 0.00 0.13 0.00 0.00 42.46 41.92 3kr4 s ILE 544 CO 0.78 -0.30 0.70 0.20 -1.91 0.00 0.00 174.94 174.42 3kr4 s ASN 545 N -1.58 7.12 0.22 4.50 0.01 1.00 -0.66 114.94 125.55 3kr4 s ASN 545 Ca -0.11 1.43 -0.04 0.00 -0.71 0.00 0.00 52.86 53.43 3kr4 s ASN 545 Cb -0.04 -2.42 0.22 0.00 0.41 0.00 0.00 41.25 39.42 3kr4 s ASN 545 CO 0.02 0.11 1.66 -0.61 -1.51 0.00 0.00 177.10 176.77 3kr4 h GLN 546 N 3.79 0.78 -4.76 -0.60 4.15 -1.66 -3.46 115.11 113.35 3kr4 h GLN 546 Ca -0.48 -0.29 -0.27 0.00 0.77 0.00 0.00 58.65 58.38 3kr4 h GLN 546 Cb 1.20 -0.05 -0.15 0.00 0.21 0.00 0.00 27.48 28.69 3kr4 h GLN 546 CO 0.65 0.90 -0.67 0.96 -1.93 0.00 0.00 178.83 178.74 3kr4 s ILE 547 N -4.70 0.67 0.34 2.39 -4.36 -1.26 -4.93 121.20 109.34 3kr4 s ILE 547 Ca -0.09 -1.97 -0.19 0.00 -0.26 0.00 0.00 60.65 58.13 3kr4 s ILE 547 Cb 0.13 -2.02 -0.10 0.00 1.25 0.00 0.00 42.46 41.73 3kr4 s ILE 547 CO 0.83 -0.57 0.83 -0.55 0.24 0.00 0.00 174.94 175.72 3kr4 s SER 548 N -3.14 6.95 -0.15 4.36 0.15 -1.26 -4.78 113.70 115.83 3kr4 s SER 548 Ca 0.21 1.51 -0.26 0.00 0.70 0.00 0.00 55.95 58.11 3kr4 s SER 548 Cb 0.06 -2.46 -0.23 0.00 -1.71 0.00 0.00 66.02 61.68 3kr4 s SER 548 CO 0.02 -0.19 0.59 0.77 1.20 0.00 0.00 173.24 175.63 3kr4 h SER 549 N 2.48 0.00 0.00 5.45 4.64 -2.02 -3.44 113.55 120.67 3kr4 h SER 549 Ca -0.48 -0.82 0.00 0.00 -0.47 0.00 0.00 61.79 60.02 3kr4 h SER 549 Cb 1.18 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.27 3kr4 h SER 549 CO 0.64 1.08 -0.08 0.77 -0.87 0.00 0.00 176.83 178.37 3kr4 h SER 550 N -1.00 0.00 -1.92 4.97 4.64 -1.94 -3.47 113.55 114.83 3kr4 h SER 550 Ca -0.08 0.00 -0.64 0.00 -0.47 0.00 0.00 61.79 60.60 3kr4 h SER 550 Cb 1.01 0.00 0.02 0.00 -0.31 0.00 0.00 62.40 63.12 3kr4 h SER 550 CO -0.05 0.41 1.05 0.52 -0.87 0.00 0.00 176.83 177.90 3kr4 n VAL 551 N -4.05 0.51 0.77 0.95 0.31 -1.26 -4.89 118.33 110.67 3kr4 n VAL 551 Ca -0.01 -0.09 0.13 0.00 -0.01 0.00 0.00 64.34 64.36 3kr4 n VAL 551 Cb 0.04 -1.72 0.39 0.00 -0.91 0.00 0.00 33.84 31.65 3kr4 n VAL 551 CO 0.00 0.00 0.00 0.29 -1.32 0.00 0.00 176.83 175.80 3kr4 n LYS 552 N 6.33 0.16 -1.08 5.55 5.02 -1.26 -4.44 118.16 128.43 3kr4 n LYS 552 Ca 0.23 0.09 -0.35 0.00 -2.02 0.00 0.00 58.31 56.27 3kr4 n LYS 552 Cb 0.26 -1.65 -0.03 0.00 -0.02 0.00 0.00 35.03 33.58 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 -1.67 4.45 0.07 7.82 0.00 -1.26 -4.73 120.51 125.19 3kr4 n ALA 553 Ca 0.05 -2.91 0.03 0.00 0.00 0.00 0.00 53.44 50.62 3kr4 n ALA 553 Cb 0.39 -3.37 0.42 0.00 0.00 0.00 0.00 19.45 16.90 3kr4 n ALA 553 CO 0.00 0.00 0.00 0.66 0.00 0.00 0.00 177.50 178.16 3kr4 h SER 554 N 6.84 0.34 -0.12 0.00 4.64 -1.98 -1.78 113.55 121.48 3kr4 h SER 554 Ca 0.50 -0.03 -0.05 0.00 -0.47 0.00 0.00 61.79 61.74 3kr4 h SER 554 Cb 0.44 -0.09 -0.01 0.00 -0.31 0.00 0.00 62.40 62.43 3kr4 h SER 554 CO 1.75 0.34 -0.05 0.28 -0.87 0.00 0.00 176.83 178.28 3kr4 h SER 555 N 0.37 0.36 0.01 4.97 0.02 -1.94 -0.25 113.55 117.09 3kr4 h SER 555 Ca 0.09 -0.07 -0.19 0.00 -0.84 0.00 0.00 61.79 60.79 3kr4 h SER 555 Cb 0.14 -0.09 0.02 0.00 0.14 0.00 0.00 62.40 62.60 3kr4 h SER 555 CO -0.01 0.46 -0.74 0.40 -1.14 0.00 0.00 176.83 175.80 3kr4 h ILE 556 N 0.37 1.39 -0.87 3.27 2.04 -1.68 -2.84 117.51 119.19 3kr4 h ILE 556 Ca 0.08 -2.15 0.03 0.00 1.00 0.00 0.00 64.86 63.82 3kr4 h ILE 556 Cb 0.33 2.57 -0.05 0.00 -0.74 0.00 0.00 36.82 38.93 3kr4 h ILE 556 CO 0.01 0.64 0.57 0.58 0.00 0.00 0.00 178.15 179.95 3kr4 h VAL 557 N 0.03 1.15 -0.74 1.67 2.07 -1.23 -0.42 116.25 118.78 3kr4 h VAL 557 Ca -0.10 -0.38 0.01 0.00 0.82 0.00 0.00 66.70 67.05 3kr4 h VAL 557 Cb 1.45 -0.05 -0.04 0.00 -1.52 0.00 0.00 31.29 31.13 3kr4 h VAL 557 CO 0.15 0.20 0.48 0.00 0.02 0.00 0.00 177.57 178.42 3kr4 h ALA 558 N 1.36 0.93 -0.54 1.67 0.00 -1.06 -0.99 119.26 120.63 3kr4 h ALA 558 Ca 0.34 -0.05 -0.09 0.00 0.00 0.00 0.00 54.91 55.11 3kr4 h ALA 558 Cb -0.01 -0.30 -0.02 0.00 0.00 0.00 0.00 17.79 17.46 3kr4 h ALA 558 CO -0.11 0.36 -0.02 0.77 0.00 0.00 0.00 179.25 180.25 3kr4 h SER 559 N 1.00 0.95 -0.59 0.00 0.02 -1.18 -1.35 113.55 112.40 3kr4 h SER 559 Ca 0.27 -0.31 0.00 0.00 -0.84 0.00 0.00 61.79 60.91 3kr4 h SER 559 Cb -0.11 -0.26 -0.03 0.00 0.14 0.00 0.00 62.40 62.15 3kr4 h SER 559 CO -0.06 1.03 0.37 -0.07 -1.14 0.00 0.00 176.83 176.97 3kr4 h LEU 560 N 0.84 0.70 -0.14 5.07 -0.00 -0.64 -1.71 115.31 119.43 3kr4 h LEU 560 Ca 0.15 -0.03 -0.04 0.00 -0.00 0.00 0.00 57.88 57.96 3kr4 h LEU 560 Cb 0.55 -0.18 -0.00 0.00 -0.00 0.00 0.00 40.66 41.04 3kr4 h LEU 560 CO 0.03 0.53 -0.07 0.15 -0.00 0.00 0.00 178.44 179.08 3kr4 h PHE 561 N 0.82 0.34 -0.18 1.13 3.04 -0.64 -3.14 116.94 118.30 3kr4 h PHE 561 Ca 0.22 -0.08 -0.08 0.00 3.98 0.00 0.00 57.97 62.00 3kr4 h PHE 561 Cb -0.06 -0.08 -0.01 0.00 2.56 0.00 0.00 35.95 38.36 3kr4 h PHE 561 CO 0.00 0.62 -0.25 -0.07 -2.02 0.00 0.00 178.31 176.60 3kr4 h LEU 562 N -0.04 0.33 -2.50 0.59 3.38 -1.08 -1.76 115.31 114.23 3kr4 h LEU 562 Ca 0.03 -0.10 -0.00 0.00 0.09 0.00 0.00 57.88 57.90 3kr4 h LEU 562 Cb 0.53 -0.09 -0.00 0.00 0.09 0.00 0.00 40.66 41.19 3kr4 h LEU 562 CO 0.02 0.58 -0.01 0.50 0.09 0.00 0.00 178.44 179.62 3kr4 h LYS 563 N 0.30 0.00 0.00 1.13 3.64 -1.27 0.54 116.57 120.91 3kr4 h LYS 563 Ca 0.05 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.43 3kr4 h LYS 563 Cb 0.60 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 32.42 3kr4 h LYS 563 CO 0.04 0.01 0.00 0.39 -2.27 0.00 0.00 179.45 177.63 3kr4 n GLU 564 N -3.67 0.08 -0.29 1.90 -0.58 -0.66 -2.74 120.64 114.68 3kr4 n GLU 564 Ca -0.03 0.38 0.08 0.00 -0.42 0.00 0.00 57.16 57.16 3kr4 n GLU 564 Cb 0.10 -1.68 0.22 0.00 -0.57 0.00 0.00 31.44 29.51 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 -1.84 0.73 -3.91 -0.32 3.72 0.18 -4.82 117.46 111.20 3kr4 n PHE 565 Ca 0.02 -0.55 -0.29 0.00 -0.05 0.00 0.00 57.45 56.58 3kr4 n PHE 565 Cb 0.16 -0.08 -0.16 0.00 -0.94 0.00 0.00 39.48 38.46 3kr4 n PHE 565 CO 0.00 0.00 0.00 0.08 -0.05 0.00 0.00 176.76 176.79 3kr4 s VAL 566 N -1.29 1.19 -0.18 -4.37 1.01 -1.11 -3.81 120.40 111.85 3kr4 s VAL 566 Ca 0.33 -0.70 -0.10 0.00 0.00 0.00 0.00 61.98 61.52 3kr4 s VAL 566 Cb 0.19 -1.36 -0.22 0.00 0.00 0.00 0.00 36.38 35.00 3kr4 s VAL 566 CO 0.20 0.13 0.18 0.00 0.00 0.00 0.00 175.10 175.61 3kr4 n GLN 567 N 4.84 0.68 -2.72 2.72 1.13 -1.26 -4.78 117.38 118.00 3kr4 n GLN 567 Ca -0.12 0.33 -0.03 0.00 -1.94 0.00 0.00 57.00 55.23 3kr4 n GLN 567 Cb 0.47 -1.67 0.10 0.00 0.11 0.00 0.00 30.24 29.25 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 -3.76 -0.50 -4.06 1.08 5.15 -1.26 -5.10 115.26 106.81 3kr4 n ASN 568 Ca -0.36 -2.27 -0.18 0.00 -0.60 0.00 0.00 54.58 51.16 3kr4 n ASN 568 Cb 0.93 0.34 -0.14 0.00 -0.53 0.00 0.00 39.78 40.38 3kr4 n ASN 568 CO 0.00 0.00 0.00 -0.89 1.40 0.00 0.00 177.26 177.77 3kr4 s THR 569 N -1.17 0.80 0.06 -0.44 2.01 -1.26 -5.11 115.64 110.53 3kr4 s THR 569 Ca 0.18 -0.61 -0.33 0.00 0.31 0.00 0.00 61.69 61.24 3kr4 s THR 569 Cb 0.41 -0.70 -0.12 0.00 0.01 0.00 0.00 72.50 72.09 3kr4 s THR 569 CO -0.08 0.10 1.75 0.00 -0.69 0.00 0.00 174.62 175.70 3kr4 n ALA 570 N 2.49 1.35 -2.94 7.40 0.00 -1.26 -4.91 120.51 122.64 3kr4 n ALA 570 Ca -0.15 0.36 -0.11 0.00 0.00 0.00 0.00 53.44 53.53 3kr4 n ALA 570 Cb 0.56 -2.46 -0.13 0.00 0.00 0.00 0.00 19.45 17.42 3kr4 n ALA 570 CO 0.00 0.00 0.00 -0.46 0.00 0.00 0.00 177.50 177.04 3kr4 s TRP 571 N 2.50 0.03 0.05 0.00 -0.00 -1.26 -0.99 118.94 119.27 3kr4 s TRP 571 Ca 0.85 -0.05 0.02 0.00 -0.00 0.00 0.00 56.10 56.92 3kr4 s TRP 571 Cb -0.64 -0.03 -0.03 0.00 -0.00 0.00 0.00 33.47 32.77 3kr4 s TRP 571 CO 0.43 -0.07 -0.06 0.00 -0.00 0.00 0.00 176.95 177.24 3kr4 s ALA 572 N -0.38 0.56 -0.09 5.86 0.00 -0.41 -1.18 121.76 126.12 3kr4 s ALA 572 Ca -0.04 -0.86 0.00 0.00 0.00 0.00 0.00 51.96 51.06 3kr4 s ALA 572 Cb -0.03 0.10 0.02 0.00 0.00 0.00 0.00 23.12 23.21 3kr4 s ALA 572 CO -0.00 -0.10 -0.08 -1.58 0.00 0.00 0.00 175.76 174.00 3kr4 s HIS 573 N -1.94 1.33 -0.30 0.00 5.04 0.33 -0.67 115.29 119.07 3kr4 s HIS 573 Ca -0.06 -0.57 -0.07 0.00 -1.54 0.00 0.00 55.06 52.82 3kr4 s HIS 573 Cb -0.06 -1.09 0.02 0.00 0.04 0.00 0.00 32.58 31.49 3kr4 s HIS 573 CO -0.01 -0.39 0.08 0.42 -2.34 0.00 0.00 174.74 172.50 3kr4 s ILE 574 N 1.33 3.90 -0.41 0.89 1.01 0.72 -0.60 121.20 128.04 3kr4 s ILE 574 Ca -0.03 -0.80 -0.18 0.00 0.00 0.00 0.00 60.65 59.65 3kr4 s ILE 574 Cb -0.14 -3.06 0.02 0.00 0.01 0.00 0.00 42.46 39.29 3kr4 s ILE 574 CO -0.04 0.03 0.47 -0.62 0.00 0.00 0.00 174.94 174.79 3kr4 s ASP 575 N 1.48 6.23 -0.19 3.58 -1.08 -0.01 -1.13 116.67 125.55 3kr4 s ASP 575 Ca 0.02 -0.50 0.16 0.00 -0.52 0.00 0.00 52.55 51.71 3kr4 s ASP 575 Cb -0.18 -2.24 0.58 0.00 -1.46 0.00 0.00 42.92 39.63 3kr4 s ASP 575 CO 0.02 -0.58 1.48 2.30 0.52 0.00 0.00 175.17 178.92 3kr4 n ILE 576 N 5.49 2.36 -0.35 4.11 -5.35 0.16 -2.58 119.36 123.21 3kr4 n ILE 576 Ca -0.06 -1.77 0.06 0.00 -0.27 0.00 0.00 62.75 60.71 3kr4 n ILE 576 Cb 0.48 -0.24 0.24 0.00 -1.74 0.00 0.00 39.64 38.38 3kr4 n ILE 576 CO 0.00 0.00 0.00 0.00 -1.76 0.00 0.00 176.55 174.79 3kr4 h ALA 577 N 2.24 1.53 0.00 -1.28 0.00 -1.84 -0.64 119.26 119.27 3kr4 h ALA 577 Ca 0.00 0.01 -0.06 0.00 0.00 0.00 0.00 54.91 54.85 3kr4 h ALA 577 Cb 1.54 -0.23 -0.01 0.00 0.00 0.00 0.00 17.79 19.09 3kr4 h ALA 577 CO 0.27 0.25 -0.61 0.78 0.00 0.00 0.00 179.25 179.94 3kr4 h GLY 578 N 1.00 0.00 0.00 0.00 0.00 -1.83 -3.39 103.07 98.85 3kr4 h GLY 578 Ca 0.47 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.80 3kr4 h GLY 578 CO -0.23 0.00 -1.12 1.55 0.00 0.00 0.00 176.54 176.75 3kr4 n VAL 579 N -3.02 0.00 -0.06 4.60 3.14 -0.91 -4.13 118.33 117.96 3kr4 n VAL 579 Ca 0.00 -0.25 -0.15 0.00 -2.96 0.00 0.00 64.34 60.97 3kr4 n VAL 579 Cb 0.65 0.56 -0.06 0.00 -1.06 0.00 0.00 33.84 33.94 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 0.81 -3.23 6.55 0.87 -1.33 -3.44 113.55 113.78 3kr4 h SER 580 Ca 0.00 -0.57 -0.63 0.00 -1.23 0.00 0.00 61.79 59.36 3kr4 h SER 580 Cb 0.43 -0.24 -0.15 0.00 -0.44 0.00 0.00 62.40 62.00 3kr4 h SER 580 CO 0.00 1.24 -0.57 0.86 -0.53 0.00 0.00 176.83 177.83 3kr4 s TRP 581 N -3.97 3.25 -0.72 2.24 -0.11 -1.26 -1.34 118.94 117.03 3kr4 s TRP 581 Ca -0.12 0.10 -0.23 0.00 1.22 0.00 0.00 56.10 57.08 3kr4 s TRP 581 Cb 0.08 -2.02 0.07 0.00 -1.50 0.00 0.00 33.47 30.10 3kr4 s TRP 581 CO 0.86 0.23 1.07 1.21 -4.62 0.00 0.00 176.95 175.70 3kr4 s ASN 582 N 0.08 6.23 0.14 5.86 3.84 0.54 -4.87 114.94 126.77 3kr4 s ASN 582 Ca 0.05 -1.02 -0.13 0.00 0.21 0.00 0.00 52.86 51.97 3kr4 s ASN 582 Cb -0.12 -2.45 0.01 0.00 -0.55 0.00 0.00 41.25 38.14 3kr4 s ASN 582 CO 0.01 -1.49 1.61 -0.26 -2.79 0.00 0.00 177.10 174.18 3kr4 h PHE 583 N 9.60 0.88 -0.28 0.43 -1.00 -1.97 0.16 116.94 124.76 3kr4 h PHE 583 Ca -0.22 -0.14 -0.01 0.00 2.81 0.00 0.00 57.97 60.42 3kr4 h PHE 583 Cb 1.06 -0.23 -0.01 0.00 3.61 0.00 0.00 35.95 40.37 3kr4 h PHE 583 CO 1.04 0.83 0.13 -0.22 -1.61 0.00 0.00 178.31 178.48 3kr4 h LYS 584 N 0.68 0.40 -0.01 1.51 1.63 -1.95 -2.94 116.57 115.90 3kr4 h LYS 584 Ca 0.14 -0.06 0.00 0.00 -0.85 0.00 0.00 60.65 59.88 3kr4 h LYS 584 Cb 0.45 -0.07 0.00 0.00 -0.60 0.00 0.00 32.23 32.01 3kr4 h LYS 584 CO 0.02 0.39 -0.10 0.00 -3.45 0.00 0.00 179.45 176.31 3kr4 n ALA 585 N -2.24 2.76 -3.53 5.00 0.00 -1.13 -4.95 120.51 116.42 3kr4 n ALA 585 Ca -0.02 -0.30 -0.21 0.00 0.00 0.00 0.00 53.44 52.91 3kr4 n ALA 585 Cb 0.10 -1.31 0.08 0.00 0.00 0.00 0.00 19.45 18.33 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 -0.76 -7.44 -3.60 0.00 1.74 0.02 -5.00 116.66 101.62 3kr4 n ARG 586 Ca 0.16 0.84 -0.09 0.00 -0.77 0.00 0.00 57.85 57.98 3kr4 n ARG 586 Cb 0.28 -5.87 -0.02 0.00 -1.02 0.00 0.00 32.46 25.83 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 -5.94 1.38 0.74 5.56 -2.85 -1.05 -5.03 119.74 112.56 3kr4 s LYS 587 Ca 0.36 -0.63 -0.11 0.00 -1.00 0.00 0.00 55.97 54.59 3kr4 s LYS 587 Cb -0.16 0.56 0.04 0.00 -2.06 0.00 0.00 37.83 36.21 3kr4 s LYS 587 CO 0.73 -0.62 1.08 -2.14 0.10 0.00 0.00 175.35 174.50 3kr4 s PRO 588 N -3.69 2.53 0.13 1.78 0.02 -1.26 -0.34 135.00 134.17 3kr4 s PRO 588 Ca 0.06 1.09 0.17 0.00 0.02 0.00 0.00 61.00 62.34 3kr4 s PRO 588 Cb -0.03 -1.93 -0.07 0.00 0.02 0.00 0.00 34.50 32.49 3kr4 s PRO 588 CO -0.05 -1.43 1.01 0.87 -0.33 0.00 0.00 177.00 177.07 3kr4 h LYS 589 N -0.94 0.00 -1.88 5.54 1.57 -1.51 -3.42 116.57 115.93 3kr4 h LYS 589 Ca -0.44 0.00 -0.25 0.00 -1.87 0.00 0.00 60.65 58.10 3kr4 h LYS 589 Cb 1.22 0.00 -0.01 0.00 0.08 0.00 0.00 32.23 33.53 3kr4 h LYS 589 CO 0.53 0.30 -0.32 0.41 -0.57 0.00 0.00 179.45 179.80 3kr4 n GLY 590 N 1.32 -0.13 3.73 3.86 0.00 -1.26 -4.92 105.19 107.80 3kr4 n GLY 590 Ca -0.06 -0.35 -0.42 0.00 0.00 0.00 0.00 46.02 45.19 3kr4 n GLY 590 CO 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 173.32 173.20 3kr4 s PHE 591 N -2.65 2.94 0.00 1.61 5.36 -1.26 -3.21 117.98 120.77 3kr4 s PHE 591 Ca 0.02 0.70 0.00 0.00 -0.96 0.00 0.00 56.93 56.69 3kr4 s PHE 591 Cb -0.01 -3.98 0.00 0.00 -0.34 0.00 0.00 43.02 38.69 3kr4 s PHE 591 CO 0.02 -3.48 0.00 0.41 -1.46 0.00 0.00 175.22 170.71 3kr4 n GLY 592 N 3.04 1.95 0.28 13.12 0.00 -1.26 -4.71 105.19 117.61 3kr4 n GLY 592 Ca 0.11 0.00 -0.12 0.00 0.00 0.00 0.00 46.02 46.01 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 0.45 -0.46 1.61 2.07 -1.74 -0.26 116.25 117.93 3kr4 h VAL 593 Ca 0.00 0.00 -0.12 0.00 0.82 0.00 0.00 66.70 67.40 3kr4 h VAL 593 Cb 0.00 0.45 -0.01 0.00 -1.52 0.00 0.00 31.29 30.21 3kr4 h VAL 593 CO 0.00 0.00 -0.18 0.03 0.02 0.00 0.00 177.57 177.44 3kr4 h ARG 594 N -0.44 0.94 -0.18 1.57 3.08 -1.90 -0.76 114.38 116.68 3kr4 h ARG 594 Ca 0.03 -0.39 0.05 0.00 0.07 0.00 0.00 59.98 59.74 3kr4 h ARG 594 Cb 0.47 -0.04 -0.06 0.00 0.08 0.00 0.00 29.97 30.43 3kr4 h ARG 594 CO -0.15 1.05 -0.18 1.25 -1.07 0.00 0.00 179.97 180.88 3kr4 h LEU 595 N 0.78 -0.57 -0.56 3.04 5.85 -1.80 0.93 115.31 122.99 3kr4 h LEU 595 Ca 0.11 0.11 -0.14 0.00 0.84 0.00 0.00 57.88 58.80 3kr4 h LEU 595 Cb 0.75 0.27 -0.01 0.00 0.37 0.00 0.00 40.66 42.04 3kr4 h LEU 595 CO 0.06 -0.22 -0.33 -0.07 -0.34 0.00 0.00 178.44 177.54 3kr4 h LEU 596 N -0.20 0.84 -0.22 2.25 3.38 -0.94 -1.62 115.31 118.80 3kr4 h LEU 596 Ca 0.11 -0.35 -0.04 0.00 0.09 0.00 0.00 57.88 57.70 3kr4 h LEU 596 Cb 0.37 -0.23 -0.01 0.00 0.09 0.00 0.00 40.66 40.88 3kr4 h LEU 596 CO -0.30 1.09 -0.01 0.74 0.09 0.00 0.00 178.44 180.06 3kr4 h THR 597 N 0.67 1.26 -0.62 0.22 2.02 -0.90 -0.75 112.91 114.82 3kr4 h THR 597 Ca 0.07 -0.91 0.09 0.00 0.77 0.00 0.00 66.41 66.44 3kr4 h THR 597 Cb 0.87 1.42 -0.07 0.00 -1.74 0.00 0.00 68.15 68.63 3kr4 h THR 597 CO 0.08 0.28 0.24 -0.33 0.37 0.00 0.00 175.52 176.16 3kr4 h GLU 598 N 0.15 0.41 -0.08 6.66 4.39 -0.78 0.12 114.58 125.46 3kr4 h GLU 598 Ca 0.06 -0.02 0.04 0.00 0.34 0.00 0.00 59.36 59.78 3kr4 h GLU 598 Cb 0.42 -0.09 -0.06 0.00 -0.10 0.00 0.00 28.75 28.91 3kr4 h GLU 598 CO 0.01 0.27 -0.33 0.35 -1.16 0.00 0.00 179.01 178.16 3kr4 h PHE 599 N 0.43 -0.91 -0.32 4.33 3.57 -0.62 0.11 116.94 123.52 3kr4 h PHE 599 Ca 0.31 0.04 -0.01 0.00 3.53 0.00 0.00 57.97 61.84 3kr4 h PHE 599 Cb 0.38 0.41 -0.01 0.00 2.79 0.00 0.00 35.95 39.52 3kr4 h PHE 599 CO -0.16 -0.41 0.16 0.28 -2.23 0.00 0.00 178.31 175.95 3kr4 h VAL 600 N -0.44 1.15 -0.47 1.41 2.07 -0.80 -1.81 116.25 117.36 3kr4 h VAL 600 Ca 0.08 -0.41 -0.12 0.00 0.82 0.00 0.00 66.70 67.07 3kr4 h VAL 600 Cb 0.56 0.84 -0.01 0.00 -1.52 0.00 0.00 31.29 31.16 3kr4 h VAL 600 CO -0.32 0.15 -0.16 -0.07 0.02 0.00 0.00 177.57 177.19 3kr4 h LEU 601 N 0.38 0.95 0.00 2.57 4.07 -0.52 -3.32 115.31 119.44 3kr4 h LEU 601 Ca 0.11 -0.38 0.00 0.00 0.08 0.00 0.00 57.88 57.69 3kr4 h LEU 601 Cb 0.10 -0.26 0.00 0.00 1.08 0.00 0.00 40.66 41.58 3kr4 h LEU 601 CO -0.02 1.12 -1.32 0.59 -1.08 0.00 0.00 178.44 177.73 3kr4 n ASN 602 N -4.19 0.53 -0.89 -0.43 3.02 0.36 -5.06 115.26 108.60 3kr4 n ASN 602 Ca -0.00 -0.33 0.11 0.00 -0.03 0.00 0.00 54.58 54.33 3kr4 n ASN 602 Cb 0.42 1.21 0.09 0.00 -0.61 0.00 0.00 39.78 40.89 3kr4 n ASN 602 CO 0.00 0.00 0.00 -0.90 -2.62 0.00 0.00 177.26 173.74