#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kr4 s GLU 87 N 0.00 4.34 -0.12 4.33 8.01 -1.26 -4.88 118.70 129.12 3kr4 s GLU 87 Ca 0.00 1.77 -0.30 0.00 0.01 0.00 0.00 54.97 56.46 3kr4 s GLU 87 Cb 0.00 -3.53 -0.02 0.00 -4.31 0.00 0.00 34.13 26.27 3kr4 s GLU 87 CO 0.00 -0.46 1.18 0.08 0.01 0.00 0.00 175.26 176.07 3kr4 s VAL 88 N 2.11 4.38 0.58 2.63 1.01 -1.26 -5.02 120.40 124.82 3kr4 s VAL 88 Ca 0.59 1.68 -0.18 0.00 0.00 0.00 0.00 61.98 64.07 3kr4 s VAL 88 Cb -0.27 -4.08 -0.04 0.00 0.00 0.00 0.00 36.38 31.98 3kr4 s VAL 88 CO 0.24 -0.07 1.13 -2.16 0.00 0.00 0.00 175.10 174.24 3kr4 s PRO 89 N 2.75 3.18 0.09 2.72 0.04 -1.26 -4.98 135.00 137.54 3kr4 s PRO 89 Ca 0.53 1.55 0.07 0.00 0.04 0.00 0.00 61.00 63.19 3kr4 s PRO 89 Cb -0.22 -1.99 -0.03 0.00 0.04 0.00 0.00 34.50 32.30 3kr4 s PRO 89 CO 0.17 -0.98 -0.18 -0.65 0.04 0.00 0.00 177.00 175.41 3kr4 s GLN 90 N -3.53 0.99 -0.17 4.56 -0.21 -1.26 -5.03 119.66 115.01 3kr4 s GLN 90 Ca 0.71 -1.08 -0.13 0.00 0.02 0.00 0.00 55.36 54.88 3kr4 s GLN 90 Cb -0.23 -1.11 -0.22 0.00 1.00 0.00 0.00 33.01 32.44 3kr4 s GLN 90 CO 0.31 0.25 0.26 0.28 -2.12 0.00 0.00 175.29 174.28 3kr4 n VAL 91 N 1.13 1.66 -4.40 1.09 0.31 -1.26 -4.93 118.33 111.93 3kr4 n VAL 91 Ca -0.20 -0.38 -0.21 0.00 -0.01 0.00 0.00 64.34 63.54 3kr4 n VAL 91 Cb 0.54 -1.86 -0.10 0.00 -0.91 0.00 0.00 33.84 31.51 3kr4 n VAL 91 CO 0.00 0.00 0.00 0.68 -1.32 0.00 0.00 176.83 176.19 3kr4 s VAL 92 N -2.47 1.93 0.28 2.52 -7.23 -1.26 -5.04 120.40 109.12 3kr4 s VAL 92 Ca -0.26 -2.25 0.36 0.00 -1.81 0.00 0.00 61.98 58.02 3kr4 s VAL 92 Cb 0.07 -2.20 0.38 0.00 0.56 0.00 0.00 36.38 35.19 3kr4 s VAL 92 CO 0.68 -0.48 2.10 0.77 -0.31 0.00 0.00 175.10 177.86 3kr4 h SER 93 N 2.42 0.00 1.08 4.85 4.64 -2.03 -1.69 113.55 122.82 3kr4 h SER 93 Ca -0.39 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 60.93 3kr4 h SER 93 Cb 1.23 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.32 3kr4 h SER 93 CO 0.63 0.00 0.00 0.18 -0.87 0.00 0.00 176.83 176.77 3kr4 n LEU 94 N -2.87 0.24 -4.71 5.97 4.77 -1.26 -4.85 117.00 114.29 3kr4 n LEU 94 Ca -0.01 0.53 -0.42 0.00 -0.03 0.00 0.00 56.01 56.07 3kr4 n LEU 94 Cb 0.14 -0.45 -0.03 0.00 -2.33 0.00 0.00 43.42 40.75 3kr4 n LEU 94 CO 0.20 -0.08 1.20 -1.81 -1.33 0.00 0.00 177.39 175.56 3kr4 s ASP 95 N -3.44 6.69 0.62 -1.43 1.01 -0.64 -4.97 116.67 114.51 3kr4 s ASP 95 Ca 0.12 2.44 -0.18 0.00 0.71 0.00 0.00 52.55 55.65 3kr4 s ASP 95 Cb 0.16 -2.58 -0.02 0.00 1.01 0.00 0.00 42.92 41.49 3kr4 s ASP 95 CO 0.52 -0.78 1.20 -2.84 0.21 0.00 0.00 175.17 173.48 3kr4 s PRO 96 N 1.67 2.81 0.00 8.23 0.02 -1.26 -4.95 135.00 141.52 3kr4 s PRO 96 Ca 0.69 1.76 0.00 0.00 0.02 0.00 0.00 61.00 63.47 3kr4 s PRO 96 Cb -0.39 -1.92 0.00 0.00 0.02 0.00 0.00 34.50 32.21 3kr4 s PRO 96 CO 0.31 -1.32 0.93 0.25 -0.33 0.00 0.00 177.00 176.84 3kr4 n THR 97 N -1.88 0.87 -3.53 0.99 -2.24 -1.26 -4.86 114.28 102.37 3kr4 n THR 97 Ca 0.13 -0.92 -0.11 0.00 -2.27 0.00 0.00 64.05 60.88 3kr4 n THR 97 Cb 0.50 0.57 -0.02 0.00 -2.10 0.00 0.00 70.33 69.27 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 -0.87 -0.47 -0.15 3.42 1.04 -1.26 -4.67 113.70 110.74 3kr4 s SER 98 Ca 0.00 -0.16 -0.25 0.00 0.48 0.00 0.00 55.95 56.03 3kr4 s SER 98 Cb 0.00 0.61 -0.02 0.00 0.10 0.00 0.00 66.02 66.71 3kr4 s SER 98 CO 0.00 -1.02 0.79 -0.63 0.98 0.00 0.00 173.24 173.36 3kr4 s ILE 99 N -3.79 4.92 0.35 -1.02 1.01 -1.26 -4.86 121.20 116.56 3kr4 s ILE 99 Ca 0.03 1.56 -0.27 0.00 0.00 0.00 0.00 60.65 61.98 3kr4 s ILE 99 Cb -0.02 -4.11 -0.09 0.00 0.01 0.00 0.00 42.46 38.26 3kr4 s ILE 99 CO -0.09 0.07 1.20 -2.16 0.00 0.00 0.00 174.94 173.96 3kr4 s PRO 100 N 1.88 4.27 -0.06 2.79 0.04 -1.26 -5.02 135.00 137.64 3kr4 s PRO 100 Ca 0.37 1.95 -0.02 0.00 0.04 0.00 0.00 61.00 63.34 3kr4 s PRO 100 Cb -0.17 -2.91 0.04 0.00 0.04 0.00 0.00 34.50 31.50 3kr4 s PRO 100 CO 0.14 -0.16 0.11 0.42 0.04 0.00 0.00 177.00 177.54 3kr4 s ILE 101 N -1.28 -0.15 -0.27 0.56 -1.09 -1.26 -4.97 121.20 112.75 3kr4 s ILE 101 Ca 0.52 0.31 -0.20 0.00 -2.23 0.00 0.00 60.65 59.05 3kr4 s ILE 101 Cb -0.34 -0.21 -0.02 0.00 -1.58 0.00 0.00 42.46 40.31 3kr4 s ILE 101 CO 0.43 0.13 0.63 -1.61 -1.23 0.00 0.00 174.94 173.29 3kr4 s GLU 102 N 1.82 4.06 -0.24 2.79 2.02 -1.26 -4.95 118.70 122.94 3kr4 s GLU 102 Ca -0.01 0.48 -0.15 0.00 0.02 0.00 0.00 54.97 55.32 3kr4 s GLU 102 Cb -0.12 -3.67 -0.16 0.00 0.10 0.00 0.00 34.13 30.28 3kr4 s GLU 102 CO -0.05 -0.45 -0.08 0.66 0.02 0.00 0.00 175.26 175.36 3kr4 n TYR 103 N 5.76 0.47 -2.99 1.61 4.02 -1.26 -4.80 117.16 119.97 3kr4 n TYR 103 Ca -0.01 0.18 -0.44 0.00 -0.01 0.00 0.00 57.90 57.62 3kr4 n TYR 103 Cb 0.49 -1.05 -0.04 0.00 -0.02 0.00 0.00 39.34 38.72 3kr4 n TYR 103 CO 0.00 0.00 0.00 1.21 -1.01 0.00 0.00 176.86 177.06 3kr4 s ASN 104 N -7.14 6.35 0.36 7.72 2.47 -1.26 -5.02 114.94 118.42 3kr4 s ASN 104 Ca -0.34 -1.57 0.06 0.00 0.42 0.00 0.00 52.86 51.43 3kr4 s ASN 104 Cb 0.10 -2.36 -0.01 0.00 -1.45 0.00 0.00 41.25 37.53 3kr4 s ASN 104 CO 0.56 -1.17 0.51 0.42 -3.72 0.00 0.00 177.10 173.70 3kr4 s THR 105 N 2.96 4.03 0.45 -5.21 -4.23 -1.26 -4.99 115.64 107.39 3kr4 s THR 105 Ca 0.22 -0.92 0.11 0.00 -1.18 0.00 0.00 61.69 59.92 3kr4 s THR 105 Cb -0.15 -3.41 0.28 0.00 1.34 0.00 0.00 72.50 70.56 3kr4 s THR 105 CO 0.02 -0.18 2.07 -0.65 -0.54 0.00 0.00 174.62 175.34 3kr4 h PRO 106 N 0.80 0.34 -0.70 3.99 0.11 -2.00 -1.24 132.00 133.31 3kr4 h PRO 106 Ca -0.46 -0.02 0.14 0.00 0.11 0.00 0.00 66.00 65.78 3kr4 h PRO 106 Cb 1.26 -0.08 -0.10 0.00 0.11 0.00 0.00 31.00 32.19 3kr4 h PRO 106 CO 0.53 0.23 0.18 0.82 -0.21 0.00 0.00 178.00 179.55 3kr4 h ILE 107 N 0.35 0.58 0.00 4.15 1.08 -1.94 -1.75 117.51 119.98 3kr4 h ILE 107 Ca 0.13 -0.10 0.00 0.00 -0.39 0.00 0.00 64.86 64.50 3kr4 h ILE 107 Cb 0.09 0.25 0.00 0.00 -3.07 0.00 0.00 36.82 34.09 3kr4 h ILE 107 CO -0.03 0.05 0.04 0.45 -0.69 0.00 0.00 178.15 177.97 3kr4 h HIS 108 N 0.30 0.00 -0.01 1.37 3.86 -1.60 -1.21 115.15 117.85 3kr4 h HIS 108 Ca 0.38 0.00 0.00 0.00 -1.16 0.00 0.00 60.37 59.59 3kr4 h HIS 108 Cb 0.62 0.00 0.00 0.00 1.06 0.00 0.00 27.41 29.09 3kr4 h HIS 108 CO -0.24 0.00 -0.22 -0.25 0.86 0.00 0.00 177.93 178.08 3kr4 n ASP 109 N -2.46 1.52 -4.67 2.45 8.00 -0.66 -4.91 116.55 115.83 3kr4 n ASP 109 Ca -0.02 -1.26 -0.43 0.00 0.71 0.00 0.00 54.79 53.79 3kr4 n ASP 109 Cb 0.08 0.16 -0.03 0.00 -0.02 0.00 0.00 41.12 41.31 3kr4 n ASP 109 CO 0.00 0.00 0.00 -0.63 -0.39 0.00 0.00 177.20 176.18 3kr4 s ILE 110 N -2.33 4.75 -0.16 0.53 1.01 -0.46 -4.80 121.20 119.74 3kr4 s ILE 110 Ca 0.27 1.94 -0.24 0.00 0.00 0.00 0.00 60.65 62.62 3kr4 s ILE 110 Cb 0.19 -4.27 -0.02 0.00 0.01 0.00 0.00 42.46 38.37 3kr4 s ILE 110 CO 0.47 -0.09 0.76 -0.54 0.00 0.00 0.00 174.94 175.53 3kr4 s LYS 111 N 2.69 4.30 -0.14 2.79 1.02 0.23 -4.88 119.74 125.75 3kr4 s LYS 111 Ca 0.44 0.89 -0.02 0.00 0.02 0.00 0.00 55.97 57.30 3kr4 s LYS 111 Cb -0.16 -3.55 -0.02 0.00 -0.52 0.00 0.00 37.83 33.58 3kr4 s LYS 111 CO 0.10 -0.23 -0.09 0.08 -0.92 0.00 0.00 175.35 174.29 3kr4 s VAL 112 N 1.84 3.43 -0.05 3.17 1.01 -1.26 -0.15 120.40 128.39 3kr4 s VAL 112 Ca 0.36 -0.52 0.04 0.00 0.00 0.00 0.00 61.98 61.85 3kr4 s VAL 112 Cb -0.17 -2.47 0.00 0.00 0.00 0.00 0.00 36.38 33.74 3kr4 s VAL 112 CO 0.13 0.51 -0.16 -1.10 0.00 0.00 0.00 175.10 174.48 3kr4 s GLN 113 N 0.36 1.84 -0.18 2.72 -1.52 -0.14 -4.98 119.66 117.77 3kr4 s GLN 113 Ca -0.08 -0.56 -0.04 0.00 -1.95 0.00 0.00 55.36 52.74 3kr4 s GLN 113 Cb -0.15 -1.55 -0.02 0.00 -0.22 0.00 0.00 33.01 31.07 3kr4 s GLN 113 CO 0.04 0.16 -0.04 0.08 -0.25 0.00 0.00 175.29 175.29 3kr4 s VAL 114 N 0.27 3.68 0.16 1.09 1.01 -1.26 -0.38 120.40 124.97 3kr4 s VAL 114 Ca -0.09 -0.42 0.10 0.00 0.00 0.00 0.00 61.98 61.57 3kr4 s VAL 114 Cb -0.13 -2.63 -0.04 0.00 0.00 0.00 0.00 36.38 33.57 3kr4 s VAL 114 CO 0.03 0.47 -0.21 -0.31 0.00 0.00 0.00 175.10 175.08 3kr4 s TYR 115 N 0.76 2.00 0.10 5.22 1.51 0.11 -4.92 117.35 122.13 3kr4 s TYR 115 Ca -0.02 -0.42 -0.30 0.00 -1.01 0.00 0.00 57.07 55.32 3kr4 s TYR 115 Cb -0.15 -1.02 -0.06 0.00 -0.11 0.00 0.00 41.96 40.63 3kr4 s TYR 115 CO 0.02 0.36 1.09 -0.51 -1.11 0.00 0.00 175.55 175.40 3kr4 s ASP 116 N -2.49 7.26 0.57 2.29 1.01 -1.26 -2.00 116.67 122.05 3kr4 s ASP 116 Ca 0.15 1.95 0.31 0.00 0.71 0.00 0.00 52.55 55.68 3kr4 s ASP 116 Cb -0.07 -2.59 1.73 0.00 1.01 0.00 0.00 42.92 42.99 3kr4 s ASP 116 CO 0.07 -0.28 2.18 -0.29 0.21 0.00 0.00 175.17 177.05 3kr4 h ILE 117 N 4.20 0.42 -0.46 0.77 2.10 -1.76 -2.92 117.51 119.86 3kr4 h ILE 117 Ca -0.43 -0.28 0.03 0.00 1.08 0.00 0.00 64.86 65.27 3kr4 h ILE 117 Cb 1.21 1.19 -0.03 0.00 -1.09 0.00 0.00 36.82 38.11 3kr4 h ILE 117 CO 0.75 0.05 0.31 0.11 -1.08 0.00 0.00 178.15 178.30 3kr4 h LYS 118 N 0.00 0.48 0.00 2.19 1.57 -1.91 -2.44 116.57 116.46 3kr4 h LYS 118 Ca -0.00 -0.03 0.00 0.00 -1.87 0.00 0.00 60.65 58.75 3kr4 h LYS 118 Cb 0.19 -0.11 0.00 0.00 0.08 0.00 0.00 32.23 32.39 3kr4 h LYS 118 CO 0.01 0.32 0.00 0.78 -0.57 0.00 0.00 179.45 179.98 3kr4 h GLY 119 N 0.49 0.00 0.00 3.86 0.00 -1.93 -3.49 103.07 102.00 3kr4 h GLY 119 Ca 0.19 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.52 3kr4 h GLY 119 CO -0.05 0.00 0.00 0.61 0.00 0.00 0.00 176.54 177.10 3kr4 n GLY 120 N -0.34 -0.51 3.60 4.60 0.00 -0.92 -5.01 105.19 106.62 3kr4 n GLY 120 Ca -0.00 -1.69 -0.34 0.00 0.00 0.00 0.00 46.02 43.99 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 -0.46 6.77 -0.34 0.00 -0.87 -1.26 -0.52 114.94 118.26 3kr4 s ASN 122 Ca 0.08 0.93 0.03 0.00 -1.57 0.00 0.00 52.86 52.33 3kr4 s ASN 122 Cb -0.12 -2.34 0.10 0.00 -0.02 0.00 0.00 41.25 38.87 3kr4 s ASN 122 CO 0.02 -0.12 0.07 -0.69 -2.57 0.00 0.00 177.10 173.81 3kr4 s VAL 123 N 1.06 2.10 0.00 1.60 1.01 -1.26 -4.90 120.40 120.01 3kr4 s VAL 123 Ca 0.30 -2.26 0.00 0.00 0.00 0.00 0.00 61.98 60.02 3kr4 s VAL 123 Cb -0.16 -2.56 0.00 0.00 0.00 0.00 0.00 36.38 33.66 3kr4 s VAL 123 CO 0.13 -0.62 0.00 -0.62 0.00 0.00 0.00 175.10 173.99 3kr4 n GLU 124 N 4.28 2.22 -3.70 2.72 1.02 -1.26 -4.88 120.64 121.05 3kr4 n GLU 124 Ca 0.03 0.00 -0.12 0.00 -0.02 0.00 0.00 57.16 57.06 3kr4 n GLU 124 Cb 0.42 -0.74 -0.06 0.00 -0.02 0.00 0.00 31.44 31.03 3kr4 n GLU 124 CO 0.00 0.00 0.00 -1.83 1.18 0.00 0.00 177.13 176.48 3kr4 s GLU 125 N -1.35 0.92 3.52 3.49 -1.05 -1.26 -4.90 118.70 118.07 3kr4 s GLU 125 Ca 0.00 -0.52 0.00 0.00 -0.15 0.00 0.00 54.97 54.30 3kr4 s GLU 125 Cb 0.00 0.40 0.00 0.00 -0.44 0.00 0.00 34.13 34.09 3kr4 s GLU 125 CO 0.00 -0.32 0.00 0.41 0.95 0.00 0.00 175.26 176.30 3kr4 n GLY 126 N 0.32 0.50 3.44 -3.83 0.00 -1.26 -4.74 105.19 99.62 3kr4 n GLY 126 Ca -0.18 -0.80 -0.33 0.00 0.00 0.00 0.00 46.02 44.71 3kr4 n GLY 126 CO 0.00 0.00 0.00 -2.27 0.00 0.00 0.00 173.32 171.05 3kr4 s LEU 127 N 0.00 2.84 -0.17 0.99 2.96 -0.58 -1.32 118.68 123.39 3kr4 s LEU 127 Ca 0.00 -0.23 -0.00 0.00 -0.22 0.00 0.00 54.13 53.67 3kr4 s LEU 127 Cb 0.00 -1.63 0.00 0.00 0.50 0.00 0.00 46.19 45.07 3kr4 s LEU 127 CO 0.00 0.23 -0.15 -0.89 -1.32 0.00 0.00 176.35 174.22 3kr4 s THR 128 N -0.06 2.57 -0.14 3.68 2.01 -0.08 -0.73 115.64 122.89 3kr4 s THR 128 Ca -0.02 -0.78 0.01 0.00 0.31 0.00 0.00 61.69 61.21 3kr4 s THR 128 Cb -0.14 -2.10 -0.00 0.00 0.01 0.00 0.00 72.50 70.27 3kr4 s THR 128 CO 0.04 0.51 -0.17 -0.63 -0.69 0.00 0.00 174.62 173.67 3kr4 s ILE 129 N 1.09 2.56 -0.11 1.82 -1.09 -0.08 -1.65 121.20 123.75 3kr4 s ILE 129 Ca -0.00 -0.82 -0.14 0.00 -2.23 0.00 0.00 60.65 57.45 3kr4 s ILE 129 Cb -0.14 -2.05 -0.05 0.00 -1.58 0.00 0.00 42.46 38.64 3kr4 s ILE 129 CO -0.05 0.53 0.35 -0.36 -1.23 0.00 0.00 174.94 174.18 3kr4 s PHE 130 N 0.61 3.55 -0.38 3.97 0.40 -0.57 -0.16 117.98 125.40 3kr4 s PHE 130 Ca -0.10 0.75 -0.16 0.00 -0.60 0.00 0.00 56.93 56.82 3kr4 s PHE 130 Cb -0.16 -2.34 0.00 0.00 0.51 0.00 0.00 43.02 41.04 3kr4 s PHE 130 CO 0.03 0.37 0.40 -0.51 0.70 0.00 0.00 175.22 176.21 3kr4 s LEU 131 N -0.02 4.64 -0.01 -0.37 1.43 0.13 -1.44 118.68 123.04 3kr4 s LEU 131 Ca 0.20 -0.44 0.05 0.00 -1.03 0.00 0.00 54.13 52.91 3kr4 s LEU 131 Cb -0.14 -2.37 -0.01 0.00 0.03 0.00 0.00 46.19 43.69 3kr4 s LEU 131 CO 0.08 -0.46 -0.16 0.68 0.23 0.00 0.00 176.35 176.72 3kr4 s VAL 132 N 2.09 1.24 0.44 -1.59 -7.23 -0.94 -1.42 120.40 112.99 3kr4 s VAL 132 Ca 0.12 -0.69 0.03 0.00 -1.81 0.00 0.00 61.98 59.63 3kr4 s VAL 132 Cb -0.17 -1.04 -0.03 0.00 0.56 0.00 0.00 36.38 35.70 3kr4 s VAL 132 CO 0.13 0.34 0.05 0.54 -0.31 0.00 0.00 175.10 175.85 3kr4 s ASN 133 N -0.40 3.47 -0.36 4.85 2.20 -1.26 0.71 114.94 124.15 3kr4 s ASN 133 Ca 0.06 -1.59 0.02 0.00 -0.94 0.00 0.00 52.86 50.41 3kr4 s ASN 133 Cb -0.06 0.31 0.15 0.00 -2.00 0.00 0.00 41.25 39.65 3kr4 s ASN 133 CO -0.01 -0.79 0.33 0.21 -2.94 0.00 0.00 177.10 173.90 3kr4 s ASN 134 N -3.72 1.67 0.38 3.54 3.84 -0.26 -4.81 114.94 115.57 3kr4 s ASN 134 Ca 0.19 -1.62 0.11 0.00 0.21 0.00 0.00 52.86 51.75 3kr4 s ASN 134 Cb 0.04 0.33 0.75 0.00 -0.55 0.00 0.00 41.25 41.81 3kr4 s ASN 134 CO 0.10 -0.29 1.87 -0.65 -2.79 0.00 0.00 177.10 175.34 3kr4 h PRO 135 N 7.21 0.14 0.00 0.43 0.11 -1.79 -3.17 132.00 134.93 3kr4 h PRO 135 Ca 0.03 -0.04 -0.02 0.00 0.11 0.00 0.00 66.00 66.07 3kr4 h PRO 135 Cb 1.04 -0.01 -0.00 0.00 0.11 0.00 0.00 31.00 32.13 3kr4 h PRO 135 CO 0.23 0.38 -0.10 0.78 -0.21 0.00 0.00 178.00 179.09 3kr4 h GLY 136 N 0.88 0.00 -6.02 -0.55 0.00 -1.95 -3.44 103.07 91.99 3kr4 h GLY 136 Ca 0.02 0.00 -0.13 0.00 0.00 0.00 0.00 47.33 47.23 3kr4 h GLY 136 CO 0.04 0.00 -0.40 -1.59 0.00 0.00 0.00 176.54 174.59 3kr4 s LYS 137 N -4.09 0.29 -0.02 4.80 -2.85 -1.20 -5.07 119.74 111.61 3kr4 s LYS 137 Ca -0.02 0.95 -0.32 0.00 -1.00 0.00 0.00 55.97 55.57 3kr4 s LYS 137 Cb 0.12 0.22 -0.11 0.00 -2.06 0.00 0.00 37.83 36.01 3kr4 s LYS 137 CO 0.56 -0.25 1.91 0.39 0.10 0.00 0.00 175.35 178.07 3kr4 n GLU 138 N 5.27 2.52 -3.14 1.78 4.71 -1.26 -0.66 120.64 129.86 3kr4 n GLU 138 Ca -0.09 0.92 -0.23 0.00 -0.01 0.00 0.00 57.16 57.75 3kr4 n GLU 138 Cb 0.50 -2.82 0.02 0.00 -1.01 0.00 0.00 31.44 28.13 3kr4 n GLU 138 CO 0.00 0.00 0.00 0.09 0.09 0.00 0.00 177.13 177.31 3kr4 n ASN 139 N 6.90 -5.17 -3.86 1.62 4.13 -1.26 -4.99 115.26 112.63 3kr4 n ASN 139 Ca 0.21 -0.32 -0.30 0.00 1.68 0.00 0.00 54.58 55.86 3kr4 n ASN 139 Cb 0.35 -4.21 0.24 0.00 -1.54 0.00 0.00 39.78 34.62 3kr4 n ASN 139 CO 0.00 0.00 0.00 -0.83 0.28 0.00 0.00 177.26 176.71 3kr4 s GLY 140 N -2.70 1.57 0.71 7.41 0.00 0.16 -4.39 107.32 110.09 3kr4 s GLY 140 Ca 0.33 -0.90 -0.15 0.00 0.00 0.00 0.00 44.72 44.01 3kr4 s GLY 140 CO 0.41 -0.03 1.16 2.56 0.00 0.00 0.00 173.10 177.21 3kr4 s PRO 141 N -5.35 2.38 0.07 2.90 0.04 -1.26 -1.69 135.00 132.09 3kr4 s PRO 141 Ca 0.70 1.58 -0.30 0.00 0.04 0.00 0.00 61.00 63.02 3kr4 s PRO 141 Cb -0.11 -1.88 -0.05 0.00 0.04 0.00 0.00 34.50 32.50 3kr4 s PRO 141 CO 0.56 -1.61 1.02 0.08 0.04 0.00 0.00 177.00 177.09 3kr4 s VAL 142 N -2.18 4.49 -0.08 -0.36 1.01 -0.45 -4.69 120.40 118.14 3kr4 s VAL 142 Ca 0.71 1.93 0.01 0.00 0.00 0.00 0.00 61.98 64.63 3kr4 s VAL 142 Cb -0.25 -4.24 0.02 0.00 0.00 0.00 0.00 36.38 31.92 3kr4 s VAL 142 CO 0.44 0.23 -0.09 -1.59 0.00 0.00 0.00 175.10 174.09 3kr4 s LYS 143 N 0.45 1.44 -0.25 2.72 -2.85 -1.26 -3.41 119.74 116.58 3kr4 s LYS 143 Ca 0.51 -0.28 -0.12 0.00 -1.00 0.00 0.00 55.97 55.07 3kr4 s LYS 143 Cb -0.24 -1.34 -0.05 0.00 -2.06 0.00 0.00 37.83 34.14 3kr4 s LYS 143 CO 0.30 -0.10 0.25 0.42 0.10 0.00 0.00 175.35 176.32 3kr4 s ILE 144 N 1.10 5.28 -0.08 3.79 1.09 -1.26 -4.94 121.20 126.18 3kr4 s ILE 144 Ca -0.07 0.35 -0.25 0.00 -1.10 0.00 0.00 60.65 59.58 3kr4 s ILE 144 Cb -0.14 -3.59 -0.29 0.00 -1.06 0.00 0.00 42.46 37.38 3kr4 s ILE 144 CO -0.01 0.27 0.85 -1.28 -0.10 0.00 0.00 174.94 174.67 3kr4 h SER 145 N 7.80 0.28 -4.14 3.58 0.87 -1.97 -3.49 113.55 116.49 3kr4 h SER 145 Ca -0.36 -0.97 -0.50 0.00 -1.23 0.00 0.00 61.79 58.73 3kr4 h SER 145 Cb 1.17 -0.09 0.08 0.00 -0.44 0.00 0.00 62.40 63.12 3kr4 h SER 145 CO 0.64 1.23 0.41 -0.44 -0.53 0.00 0.00 176.83 178.14 3kr4 s SER 146 N -6.67 5.48 0.12 6.23 0.01 -1.26 -5.03 113.70 112.58 3kr4 s SER 146 Ca -0.16 2.08 -0.30 0.00 1.31 0.00 0.00 55.95 58.89 3kr4 s SER 146 Cb -0.01 -2.57 -0.06 0.00 0.21 0.00 0.00 66.02 63.60 3kr4 s SER 146 CO 0.77 -1.38 1.03 -1.59 0.41 0.00 0.00 173.24 172.49 3kr4 s LYS 147 N -3.65 4.62 -0.05 12.44 0.00 -1.26 -4.96 119.74 126.88 3kr4 s LYS 147 Ca 0.70 1.57 0.05 0.00 0.00 0.00 0.00 55.97 58.29 3kr4 s LYS 147 Cb -0.22 -3.35 -0.02 0.00 0.00 0.00 0.00 37.83 34.24 3kr4 s LYS 147 CO 0.33 0.09 -0.19 0.14 0.00 0.00 0.00 175.35 175.73 3kr4 s VAL 148 N 0.12 2.66 -0.35 1.79 -7.23 -1.26 0.60 120.40 116.73 3kr4 s VAL 148 Ca 0.49 -0.87 -0.00 0.00 -1.81 0.00 0.00 61.98 59.79 3kr4 s VAL 148 Cb -0.26 -2.01 0.28 0.00 0.56 0.00 0.00 36.38 34.95 3kr4 s VAL 148 CO 0.31 0.58 1.91 0.59 -0.31 0.00 0.00 175.10 178.18 3kr4 n ASN 149 N 2.53 5.95 -3.74 4.85 3.02 0.32 -4.75 115.26 123.44 3kr4 n ASN 149 Ca -0.17 -3.12 -0.18 0.00 -0.03 0.00 0.00 54.58 51.08 3kr4 n ASN 149 Cb 0.52 -0.97 -0.17 0.00 -0.61 0.00 0.00 39.78 38.55 3kr4 n ASN 149 CO 0.00 0.00 0.00 -0.62 -2.62 0.00 0.00 177.26 174.02 3kr4 s ASP 150 N -0.18 0.71 0.12 6.41 2.15 -1.26 -4.86 116.67 119.76 3kr4 s ASP 150 Ca 0.35 0.04 -0.15 0.00 0.43 0.00 0.00 52.55 53.22 3kr4 s ASP 150 Cb 0.28 -0.16 -0.03 0.00 -0.30 0.00 0.00 42.92 42.72 3kr4 s ASP 150 CO 0.01 -0.18 1.56 0.07 -0.17 0.00 0.00 175.17 176.46 3kr4 h LYS 151 N 7.86 0.69 -0.17 4.34 2.10 -1.97 -1.03 116.57 128.39 3kr4 h LYS 151 Ca -0.29 -0.23 -0.01 0.00 -2.00 0.00 0.00 60.65 58.13 3kr4 h LYS 151 Cb 1.12 -0.06 -0.01 0.00 -0.90 0.00 0.00 32.23 32.39 3kr4 h LYS 151 CO 0.32 0.79 0.09 1.96 -2.00 0.00 0.00 179.45 180.61 3kr4 h GLN 152 N 0.51 0.25 -0.61 0.07 1.08 -1.89 -1.87 115.11 112.66 3kr4 h GLN 152 Ca 0.11 -0.04 -0.08 0.00 -1.45 0.00 0.00 58.65 57.19 3kr4 h GLN 152 Cb 0.49 -0.05 -0.02 0.00 -0.05 0.00 0.00 27.48 27.85 3kr4 h GLN 152 CO 0.02 0.28 0.07 0.28 -0.95 0.00 0.00 178.83 178.53 3kr4 h VAL 153 N 0.16 1.26 -0.99 -0.54 2.07 -1.86 -1.74 116.25 114.61 3kr4 h VAL 153 Ca 0.06 -1.05 0.12 0.00 0.82 0.00 0.00 66.70 66.65 3kr4 h VAL 153 Cb 0.11 0.75 -0.08 0.00 -1.52 0.00 0.00 31.29 30.55 3kr4 h VAL 153 CO -0.01 0.39 0.62 0.28 0.02 0.00 0.00 177.57 178.87 3kr4 h SER 154 N 0.93 0.91 0.62 0.57 0.02 -1.11 0.99 113.55 116.48 3kr4 h SER 154 Ca 0.18 0.05 -0.02 0.00 -0.84 0.00 0.00 61.79 61.16 3kr4 h SER 154 Cb 0.47 -0.13 -0.01 0.00 0.14 0.00 0.00 62.40 62.87 3kr4 h SER 154 CO 0.02 0.48 -0.47 -0.08 -1.14 0.00 0.00 176.83 175.64 3kr4 h GLU 155 N 0.98 -1.01 -0.90 3.45 4.22 -0.75 -2.62 114.58 117.95 3kr4 h GLU 155 Ca 0.49 0.07 0.24 0.00 0.08 0.00 0.00 59.36 60.24 3kr4 h GLU 155 Cb 0.49 0.23 -0.14 0.00 0.50 0.00 0.00 28.75 29.83 3kr4 h GLU 155 CO -0.27 -0.67 0.32 0.35 -2.18 0.00 0.00 179.01 176.56 3kr4 h PHE 156 N -1.05 0.51 0.00 0.92 3.57 -0.79 -1.15 116.94 118.95 3kr4 h PHE 156 Ca -0.08 0.05 0.00 0.00 3.53 0.00 0.00 57.97 61.47 3kr4 h PHE 156 Cb 0.87 -0.08 0.00 0.00 2.79 0.00 0.00 35.95 39.53 3kr4 h PHE 156 CO -0.17 -0.16 0.00 1.28 -2.23 0.00 0.00 178.31 177.03 3kr4 n LEU 157 N -5.15 0.00 -4.54 0.59 4.77 0.30 -4.55 117.00 108.42 3kr4 n LEU 157 Ca 0.23 0.00 -0.51 0.00 -0.03 0.00 0.00 56.01 55.70 3kr4 n LEU 157 Cb 0.71 0.00 -0.05 0.00 -2.33 0.00 0.00 43.42 41.76 3kr4 n LEU 157 CO 0.09 0.00 0.59 0.29 -1.33 0.00 0.00 177.39 177.03 3kr4 n LYS 158 N -0.83 0.74 -0.31 3.23 5.02 -0.44 -4.60 118.16 120.98 3kr4 n LYS 158 Ca 0.14 0.26 0.14 0.00 -2.02 0.00 0.00 58.31 56.84 3kr4 n LYS 158 Cb 0.06 -1.70 0.32 0.00 -0.02 0.00 0.00 35.03 33.69 3kr4 n LYS 158 CO 0.00 0.00 0.00 -0.44 -0.52 0.00 0.00 177.40 176.44 3kr4 h ASP 159 N 3.03 0.31 -0.81 4.39 5.19 -1.90 0.87 116.42 127.50 3kr4 h ASP 159 Ca -0.43 0.16 -0.01 0.00 -0.62 0.00 0.00 57.03 56.14 3kr4 h ASP 159 Cb 1.38 0.15 -0.04 0.00 0.18 0.00 0.00 39.33 41.00 3kr4 h ASP 159 CO 0.68 -0.03 0.48 -0.08 -3.12 0.00 0.00 179.24 177.17 3kr4 h GLU 160 N 0.37 1.12 0.15 3.56 4.81 -1.95 -2.08 114.58 120.55 3kr4 h GLU 160 Ca 0.58 -0.10 -0.31 0.00 -0.13 0.00 0.00 59.36 59.40 3kr4 h GLU 160 Cb 1.13 -0.23 0.03 0.00 0.63 0.00 0.00 28.75 30.30 3kr4 h GLU 160 CO -0.55 0.79 -1.30 -0.97 -0.73 0.00 0.00 179.01 176.25 3kr4 h ASN 161 N 1.13 0.84 0.83 1.04 -0.00 -1.28 -3.35 115.58 114.79 3kr4 h ASN 161 Ca 0.29 -0.81 -0.08 0.00 -0.00 0.00 0.00 56.30 55.71 3kr4 h ASN 161 Cb -0.03 -0.27 -0.01 0.00 -0.00 0.00 0.00 38.32 38.01 3kr4 h ASN 161 CO -0.05 1.61 -0.36 0.24 -0.00 0.00 0.00 177.43 178.87 3kr4 h MET 162 N 0.24 0.00 0.00 6.67 2.86 -0.76 -3.10 114.93 120.83 3kr4 h MET 162 Ca -0.20 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.44 3kr4 h MET 162 Cb 1.97 0.00 0.00 0.00 0.06 0.00 0.00 31.60 33.63 3kr4 h MET 162 CO 0.24 0.36 0.00 1.05 1.06 0.00 0.00 176.91 179.63 3kr4 h GLU 163 N 0.00 0.00 0.00 1.72 4.11 -1.40 -1.33 114.58 117.69 3kr4 h GLU 163 Ca -0.00 0.00 0.00 0.00 0.07 0.00 0.00 59.36 59.43 3kr4 h GLU 163 Cb 0.87 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.12 3kr4 h GLU 163 CO 0.05 0.00 0.00 0.36 0.07 0.00 0.00 179.01 179.49 3kr4 n LYS 164 N -3.02 0.11 -4.13 1.06 0.00 -1.17 -4.62 118.16 106.38 3kr4 n LYS 164 Ca 0.00 0.14 -0.26 0.00 -0.00 0.00 0.00 58.31 58.19 3kr4 n LYS 164 Cb 0.26 -1.50 -0.06 0.00 -0.00 0.00 0.00 35.03 33.73 3kr4 n LYS 164 CO 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 177.40 177.34 3kr4 s PHE 165 N -2.84 3.04 0.35 5.58 2.99 -0.50 -5.06 117.98 121.54 3kr4 s PHE 165 Ca 0.13 -0.06 0.04 0.00 0.00 0.00 0.00 56.93 57.04 3kr4 s PHE 165 Cb 0.13 -1.46 -0.06 0.00 0.00 0.00 0.00 43.02 41.63 3kr4 s PHE 165 CO 0.33 0.52 0.05 0.54 -0.00 0.00 0.00 175.22 176.67 3kr4 s ASN 166 N -3.07 2.76 0.00 1.36 2.20 -1.26 -1.33 114.94 115.59 3kr4 s ASN 166 Ca 0.30 -1.41 0.19 0.00 -0.94 0.00 0.00 52.86 51.00 3kr4 s ASN 166 Cb -0.10 -0.08 0.18 0.00 -2.00 0.00 0.00 41.25 39.25 3kr4 s ASN 166 CO 0.22 -0.61 1.12 0.55 -2.94 0.00 0.00 177.10 175.44 3kr4 n VAL 167 N -0.78 0.08 -1.62 3.54 3.14 -0.68 -4.72 118.33 117.29 3kr4 n VAL 167 Ca -0.04 -0.54 -0.58 0.00 -2.96 0.00 0.00 64.34 60.23 3kr4 n VAL 167 Cb 0.67 1.32 -0.07 0.00 -1.06 0.00 0.00 33.84 34.69 3kr4 n VAL 167 CO 0.00 0.00 0.00 1.17 -6.46 0.00 0.00 176.83 171.54 3kr4 n LYS 168 N 1.07 0.66 -1.71 1.45 4.81 -1.26 -0.25 118.16 122.93 3kr4 n LYS 168 Ca 0.12 0.24 -0.59 0.00 -0.87 0.00 0.00 58.31 57.21 3kr4 n LYS 168 Cb 0.48 -1.83 -0.08 0.00 0.02 0.00 0.00 35.03 33.62 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 3.14 2.15 0.00 3.14 7.94 -1.26 -0.74 117.00 131.37 3kr4 n LEU 169 Ca 0.23 1.09 0.00 0.00 -1.11 0.00 0.00 56.01 56.22 3kr4 n LEU 169 Cb 0.11 -1.10 0.00 0.00 0.53 0.00 0.00 43.42 42.95 3kr4 n LEU 169 CO 0.71 -0.53 0.00 0.61 -1.11 0.00 0.00 177.39 177.06 3kr4 n GLY 170 N 4.06 1.15 3.77 -3.96 0.00 -0.43 -4.97 105.19 104.81 3kr4 n GLY 170 Ca 0.27 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.89 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 -2.37 3.15 0.05 2.61 2.01 0.08 -4.75 115.64 116.42 3kr4 s THR 171 Ca 0.00 1.05 -0.11 0.00 0.31 0.00 0.00 61.69 62.94 3kr4 s THR 171 Cb 0.00 -3.63 0.01 0.00 0.01 0.00 0.00 72.50 68.89 3kr4 s THR 171 CO 0.00 0.17 0.25 -0.94 -0.69 0.00 0.00 174.62 173.42 3kr4 s SER 172 N -0.93 -0.03 -0.02 3.53 1.04 -1.26 -0.01 113.70 116.01 3kr4 s SER 172 Ca 0.52 -0.34 -0.13 0.00 0.48 0.00 0.00 55.95 56.48 3kr4 s SER 172 Cb -0.33 0.34 0.02 0.00 0.10 0.00 0.00 66.02 66.15 3kr4 s SER 172 CO 0.42 -0.63 0.28 -0.54 0.98 0.00 0.00 173.24 173.76 3kr4 s LYS 173 N -2.84 0.60 -0.11 4.02 3.01 -1.17 -5.01 119.74 118.24 3kr4 s LYS 173 Ca -0.03 -0.16 -0.21 0.00 -1.01 0.00 0.00 55.97 54.56 3kr4 s LYS 173 Cb 0.00 0.27 0.05 0.00 -1.01 0.00 0.00 37.83 37.14 3kr4 s LYS 173 CO -0.05 -0.16 0.52 -3.38 0.51 0.00 0.00 175.35 172.80 3kr4 s HIS 174 N -1.17 -0.51 0.00 3.18 -3.43 -1.26 -1.74 115.29 110.36 3kr4 s HIS 174 Ca -0.12 1.05 0.04 0.00 -0.80 0.00 0.00 55.06 55.23 3kr4 s HIS 174 Cb -0.05 0.24 -0.01 0.00 -1.43 0.00 0.00 32.58 31.32 3kr4 s HIS 174 CO 0.03 -0.41 -0.12 -0.06 -2.00 0.00 0.00 174.74 172.18 3kr4 s PHE 175 N -0.58 1.09 0.11 0.38 0.40 0.51 -4.93 117.98 114.95 3kr4 s PHE 175 Ca -0.07 -0.25 -0.23 0.00 -0.60 0.00 0.00 56.93 55.78 3kr4 s PHE 175 Cb -0.03 -0.68 -0.07 0.00 0.51 0.00 0.00 43.02 42.75 3kr4 s PHE 175 CO 0.04 -0.01 0.70 0.71 0.70 0.00 0.00 175.22 177.37 3kr4 s TYR 176 N -0.45 3.84 0.33 0.36 1.51 -1.26 -1.03 117.35 120.64 3kr4 s TYR 176 Ca 0.03 1.47 -0.08 0.00 -1.01 0.00 0.00 57.07 57.48 3kr4 s TYR 176 Cb -0.06 -2.68 0.01 0.00 -0.11 0.00 0.00 41.96 39.12 3kr4 s TYR 176 CO 0.00 0.49 0.55 0.00 -1.11 0.00 0.00 175.55 175.48 3kr4 s MET 177 N -0.90 1.90 -0.16 -0.62 0.23 -0.27 -5.00 119.30 114.48 3kr4 s MET 177 Ca 0.34 -1.55 -0.06 0.00 -1.03 0.00 0.00 55.69 53.39 3kr4 s MET 177 Cb -0.21 0.50 -0.04 0.00 -1.53 0.00 0.00 34.83 33.55 3kr4 s MET 177 CO 0.23 -0.82 0.03 -0.06 -2.03 0.00 0.00 175.02 172.37 3kr4 s PHE 178 N -3.11 3.19 0.00 3.16 0.08 -1.26 -1.23 117.98 118.80 3kr4 s PHE 178 Ca 0.25 -0.01 0.00 0.00 0.12 0.00 0.00 56.93 57.29 3kr4 s PHE 178 Cb -0.02 -2.01 0.00 0.00 -0.57 0.00 0.00 43.02 40.43 3kr4 s PHE 178 CO 0.15 0.15 0.00 0.27 -0.10 0.00 0.00 175.22 175.70 3kr4 n ASN 179 N 3.33 0.00 -0.01 1.36 6.94 -0.29 -4.80 115.26 121.78 3kr4 n ASN 179 Ca -0.17 0.00 -0.04 0.00 -0.02 0.00 0.00 54.58 54.35 3kr4 n ASN 179 Cb 0.52 0.00 0.20 0.00 -2.36 0.00 0.00 39.78 38.14 3kr4 n ASN 179 CO 0.00 0.00 0.00 0.44 -1.03 0.00 0.00 177.26 176.67 3kr4 h ASP 180 N 0.00 0.54 -0.81 0.53 3.32 -1.90 -3.01 116.42 115.09 3kr4 h ASP 180 Ca 0.00 -0.17 -0.43 0.00 0.02 0.00 0.00 57.03 56.45 3kr4 h ASP 180 Cb 0.00 -0.15 -0.25 0.00 0.22 0.00 0.00 39.33 39.15 3kr4 h ASP 180 CO 0.00 0.75 0.55 0.59 -1.72 0.00 0.00 179.24 179.41 3kr4 n ASN 181 N -4.15 3.89 -1.94 6.45 5.03 -1.26 -4.88 115.26 118.41 3kr4 n ASN 181 Ca 0.00 -3.32 -0.16 0.00 0.87 0.00 0.00 54.58 51.97 3kr4 n ASN 181 Cb 0.38 -0.79 -0.04 0.00 -1.02 0.00 0.00 39.78 38.31 3kr4 n ASN 181 CO 0.00 0.00 0.00 2.29 -1.83 0.00 0.00 177.26 177.72 3kr4 n LYS 182 N -0.81 -1.68 -3.38 3.52 -0.00 -1.14 -4.98 118.16 109.69 3kr4 n LYS 182 Ca 0.49 0.83 -0.38 0.00 -0.00 0.00 0.00 58.31 59.25 3kr4 n LYS 182 Cb 1.39 -5.29 -0.06 0.00 -0.00 0.00 0.00 35.03 31.07 3kr4 n LYS 182 CO 0.00 0.00 0.00 -0.80 0.00 0.00 0.00 177.40 176.60 3kr4 s ASN 183 N -2.17 6.82 -0.02 -5.58 0.02 -1.26 -4.82 114.94 107.92 3kr4 s ASN 183 Ca 0.00 0.97 -0.30 0.00 -1.02 0.00 0.00 52.86 52.51 3kr4 s ASN 183 Cb 0.00 -2.29 -0.06 0.00 0.02 0.00 0.00 41.25 38.93 3kr4 s ASN 183 CO 0.00 0.19 1.54 -0.55 0.02 0.00 0.00 177.10 178.31 3kr4 s SER 184 N -0.43 6.73 0.06 -1.22 0.15 -1.26 -1.14 113.70 116.59 3kr4 s SER 184 Ca 0.26 2.21 0.02 0.00 0.70 0.00 0.00 55.95 59.14 3kr4 s SER 184 Cb -0.17 -2.55 -0.03 0.00 -1.71 0.00 0.00 66.02 61.57 3kr4 s SER 184 CO 0.13 -0.84 -0.08 0.68 1.20 0.00 0.00 173.24 174.34 3kr4 s VAL 185 N 3.20 0.59 0.06 4.45 -7.23 -0.37 -4.48 120.40 116.62 3kr4 s VAL 185 Ca 0.69 -1.32 0.09 0.00 -1.81 0.00 0.00 61.98 59.63 3kr4 s VAL 185 Cb -0.33 -0.92 -0.03 0.00 0.56 0.00 0.00 36.38 35.66 3kr4 s VAL 185 CO 0.28 -0.52 -0.24 0.00 -0.31 0.00 0.00 175.10 174.32 3kr4 s ALA 186 N -2.00 2.40 -0.00 1.32 0.00 -0.43 -1.12 121.76 121.92 3kr4 s ALA 186 Ca -0.04 -1.29 0.00 0.00 0.00 0.00 0.00 51.96 50.63 3kr4 s ALA 186 Cb -0.06 -0.54 -0.00 0.00 0.00 0.00 0.00 23.12 22.52 3kr4 s ALA 186 CO -0.01 0.55 -0.01 0.08 0.00 0.00 0.00 175.76 176.37 3kr4 s VAL 187 N -0.91 0.11 0.00 0.00 1.01 -0.20 -0.91 120.40 119.51 3kr4 s VAL 187 Ca 0.13 -0.05 0.00 0.00 0.00 0.00 0.00 61.98 62.06 3kr4 s VAL 187 Cb -0.10 -0.10 0.00 0.00 0.00 0.00 0.00 36.38 36.17 3kr4 s VAL 187 CO 0.04 0.03 0.00 0.61 0.00 0.00 0.00 175.10 175.79 3kr4 n GLY 188 N 3.08 1.61 3.18 4.51 0.00 -0.66 -0.36 105.19 116.55 3kr4 n GLY 188 Ca -0.13 -0.83 -0.09 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 -4.73 0.15 -0.09 1.61 1.13 -0.71 -1.51 117.35 113.20 3kr4 s TYR 189 Ca 0.00 -0.49 0.04 0.00 -1.41 0.00 0.00 57.07 55.21 3kr4 s TYR 189 Cb 0.00 -0.08 -0.00 0.00 -1.10 0.00 0.00 41.96 40.78 3kr4 s TYR 189 CO 0.00 -0.47 -0.23 0.08 -2.51 0.00 0.00 175.55 172.42 3kr4 s VAL 190 N -3.25 1.99 0.17 -3.49 1.01 -0.52 -3.05 120.40 113.26 3kr4 s VAL 190 Ca 0.00 -0.99 -0.30 0.00 0.00 0.00 0.00 61.98 60.69 3kr4 s VAL 190 Cb 0.02 -1.71 -0.08 0.00 0.00 0.00 0.00 36.38 34.61 3kr4 s VAL 190 CO -0.08 0.55 1.27 -0.83 0.00 0.00 0.00 175.10 176.01 3kr4 s GLY 191 N 0.27 2.47 -0.12 4.51 0.00 0.99 -2.22 107.32 113.22 3kr4 s GLY 191 Ca -0.16 1.03 0.15 0.00 0.00 0.00 0.00 44.72 45.74 3kr4 s GLY 191 CO 0.08 2.03 1.35 0.00 0.00 0.00 0.00 173.10 176.55 3kr4 n GLY 193 N -0.30 0.08 0.00 0.00 0.00 0.66 -4.43 105.19 101.20 3kr4 n GLY 193 Ca 0.18 -0.94 0.00 0.00 0.00 0.00 0.00 46.02 45.25 3kr4 n GLY 193 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 3kr4 n SER 194 N -0.42 0.67 -4.72 1.61 7.64 -1.26 -1.11 113.62 116.03 3kr4 n SER 194 Ca 0.00 -0.86 -0.38 0.00 1.01 0.00 0.00 58.87 58.64 3kr4 n SER 194 Cb 0.00 0.24 -0.06 0.00 -1.01 0.00 0.00 64.21 63.38 3kr4 n SER 194 CO 0.00 0.00 0.00 -0.69 -3.01 0.00 0.00 175.04 171.34 3kr4 s VAL 195 N -0.24 5.18 -0.37 0.44 1.01 -1.26 -4.32 120.40 120.84 3kr4 s VAL 195 Ca 0.00 0.98 0.27 0.00 0.00 0.00 0.00 61.98 63.23 3kr4 s VAL 195 Cb 0.00 -3.83 0.31 0.00 0.00 0.00 0.00 36.38 32.86 3kr4 s VAL 195 CO 0.00 0.33 1.79 0.00 0.00 0.00 0.00 175.10 177.22 3kr4 h ALA 196 N 6.67 1.00 -3.33 5.51 0.00 -1.93 -3.40 119.26 123.77 3kr4 h ALA 196 Ca -0.41 0.00 -0.67 0.00 0.00 0.00 0.00 54.91 53.83 3kr4 h ALA 196 Cb 1.18 0.00 -0.33 0.00 0.00 0.00 0.00 17.79 18.64 3kr4 h ALA 196 CO 0.75 0.00 -0.78 -0.51 0.00 0.00 0.00 179.25 178.72 3kr4 s ASP 197 N -4.98 4.13 0.11 0.00 1.11 -1.26 -4.60 116.67 111.17 3kr4 s ASP 197 Ca 0.05 -0.92 -0.28 0.00 0.18 0.00 0.00 52.55 51.59 3kr4 s ASP 197 Cb 0.09 -1.61 -0.06 0.00 1.07 0.00 0.00 42.92 42.41 3kr4 s ASP 197 CO 0.52 -0.12 0.87 -0.76 1.18 0.00 0.00 175.17 176.86 3kr4 s LEU 198 N 1.28 4.51 0.87 1.23 1.43 -1.26 -5.05 118.68 121.69 3kr4 s LEU 198 Ca -0.00 1.67 -0.12 0.00 -1.03 0.00 0.00 54.13 54.64 3kr4 s LEU 198 Cb -0.17 -3.43 0.11 0.00 0.03 0.00 0.00 46.19 42.74 3kr4 s LEU 198 CO -0.06 0.02 1.10 -0.94 0.23 0.00 0.00 176.35 176.70 3kr4 s SER 199 N -0.27 3.79 0.27 2.29 1.04 -1.26 -4.84 113.70 114.73 3kr4 s SER 199 Ca 0.42 1.29 0.01 0.00 0.48 0.00 0.00 55.95 58.15 3kr4 s SER 199 Cb -0.23 -1.98 0.58 0.00 0.10 0.00 0.00 66.02 64.49 3kr4 s SER 199 CO 0.27 -2.41 1.78 -0.08 0.98 0.00 0.00 173.24 173.78 3kr4 h GLU 200 N -1.39 0.71 -0.65 4.02 4.22 -1.96 -0.71 114.58 118.82 3kr4 h GLU 200 Ca -0.49 -0.04 -0.05 0.00 0.08 0.00 0.00 59.36 58.85 3kr4 h GLU 200 Cb 1.29 -0.16 -0.03 0.00 0.50 0.00 0.00 28.75 30.35 3kr4 h GLU 200 CO 0.58 0.47 0.21 0.00 -2.18 0.00 0.00 179.01 178.09 3kr4 h ALA 201 N 1.57 0.85 -0.45 2.92 0.00 -1.94 -1.20 119.26 121.01 3kr4 h ALA 201 Ca 0.49 -0.21 -0.11 0.00 0.00 0.00 0.00 54.91 55.09 3kr4 h ALA 201 Cb 0.66 -0.25 -0.02 0.00 0.00 0.00 0.00 17.79 18.19 3kr4 h ALA 201 CO -0.34 0.52 -0.16 -0.44 0.00 0.00 0.00 179.25 178.83 3kr4 h ASP 202 N 0.94 0.86 -0.44 0.00 3.45 -1.82 -2.71 116.42 116.70 3kr4 h ASP 202 Ca 0.21 -0.29 -0.08 0.00 0.43 0.00 0.00 57.03 57.30 3kr4 h ASP 202 Cb 0.29 -0.23 -0.02 0.00 -0.56 0.00 0.00 39.33 38.80 3kr4 h ASP 202 CO -0.01 1.01 -0.02 -0.03 -1.57 0.00 0.00 179.24 178.62 3kr4 h MET 203 N 0.76 0.85 -0.91 3.56 4.05 -0.90 -1.96 114.93 120.38 3kr4 h MET 203 Ca 0.12 -0.25 0.03 0.00 -0.28 0.00 0.00 59.70 59.32 3kr4 h MET 203 Cb 0.68 -0.09 -0.05 0.00 -0.80 0.00 0.00 31.60 31.33 3kr4 h MET 203 CO 0.05 0.87 0.59 0.87 0.23 0.00 0.00 176.91 179.52 3kr4 h LYS 204 N 0.79 1.12 -0.61 0.39 1.57 -1.07 -1.02 116.57 117.74 3kr4 h LYS 204 Ca 0.15 -0.07 -0.07 0.00 -1.87 0.00 0.00 60.65 58.79 3kr4 h LYS 204 Cb 0.50 -0.25 -0.03 0.00 0.08 0.00 0.00 32.23 32.54 3kr4 h LYS 204 CO 0.03 0.74 0.10 0.00 -0.57 0.00 0.00 179.45 179.75 3kr4 h ARG 205 N 1.15 0.98 0.25 3.15 3.08 -1.10 -0.50 114.38 121.40 3kr4 h ARG 205 Ca 0.36 -0.24 -0.00 0.00 0.07 0.00 0.00 59.98 60.16 3kr4 h ARG 205 Cb -0.02 -0.13 -0.01 0.00 0.08 0.00 0.00 29.97 29.90 3kr4 h ARG 205 CO -0.11 0.91 -0.19 0.28 -1.07 0.00 0.00 179.97 179.78 3kr4 h VAL 206 N 0.93 0.58 -0.88 2.04 2.07 -0.83 -2.54 116.25 117.63 3kr4 h VAL 206 Ca 0.19 0.00 0.01 0.00 0.82 0.00 0.00 66.70 67.71 3kr4 h VAL 206 Cb 0.40 0.58 -0.04 0.00 -1.52 0.00 0.00 31.29 30.71 3kr4 h VAL 206 CO 0.01 0.00 0.57 0.58 0.02 0.00 0.00 177.57 178.75 3kr4 h VAL 207 N -0.45 1.23 -0.32 2.57 2.07 -0.95 -1.89 116.25 118.51 3kr4 h VAL 207 Ca -0.02 -0.44 0.04 0.00 0.82 0.00 0.00 66.70 67.11 3kr4 h VAL 207 Cb 0.40 -0.05 -0.04 0.00 -1.52 0.00 0.00 31.29 30.08 3kr4 h VAL 207 CO -0.01 0.23 0.08 -0.07 0.02 0.00 0.00 177.57 177.82 3kr4 h LEU 208 N 1.20 0.05 -0.63 2.57 3.38 -0.99 0.21 115.31 121.10 3kr4 h LEU 208 Ca 0.32 0.05 0.02 0.00 0.09 0.00 0.00 57.88 58.35 3kr4 h LEU 208 Cb -0.12 0.05 -0.03 0.00 0.09 0.00 0.00 40.66 40.65 3kr4 h LEU 208 CO -0.07 0.06 0.41 -1.28 0.09 0.00 0.00 178.44 177.65 3kr4 h SER 209 N 0.20 0.69 -0.83 -0.43 0.87 -1.07 0.52 113.55 113.49 3kr4 h SER 209 Ca 0.15 -0.01 0.05 0.00 -1.23 0.00 0.00 61.79 60.75 3kr4 h SER 209 Cb 0.15 -0.16 -0.06 0.00 -0.44 0.00 0.00 62.40 61.89 3kr4 h SER 209 CO -0.18 0.49 0.52 0.25 -0.53 0.00 0.00 176.83 177.38 3kr4 h LEU 210 N 0.82 0.84 -0.51 2.23 5.85 -0.65 -2.78 115.31 121.10 3kr4 h LEU 210 Ca 0.24 0.01 -0.16 0.00 0.84 0.00 0.00 57.88 58.81 3kr4 h LEU 210 Cb -0.05 -0.17 -0.01 0.00 0.37 0.00 0.00 40.66 40.81 3kr4 h LEU 210 CO -0.07 0.55 -0.57 0.58 -0.34 0.00 0.00 178.44 178.59 3kr4 h VAL 211 N 0.98 1.33 -0.69 1.05 2.07 0.13 -2.14 116.25 118.97 3kr4 h VAL 211 Ca 0.35 -1.83 0.13 0.00 0.82 0.00 0.00 66.70 66.17 3kr4 h VAL 211 Cb 0.11 1.81 -0.09 0.00 -1.52 0.00 0.00 31.29 31.59 3kr4 h VAL 211 CO -0.15 0.57 0.21 0.74 0.02 0.00 0.00 177.57 178.96 3kr4 h THR 212 N 0.41 0.63 -0.42 2.57 2.02 -0.71 0.92 112.91 118.33 3kr4 h THR 212 Ca 0.00 -0.12 -0.09 0.00 0.77 0.00 0.00 66.41 66.97 3kr4 h THR 212 Cb 1.11 0.26 -0.01 0.00 -1.74 0.00 0.00 68.15 67.77 3kr4 h THR 212 CO 0.11 0.06 -0.10 0.24 0.37 0.00 0.00 175.52 176.20 3kr4 h MET 213 N 0.34 0.81 -0.72 6.66 2.07 -1.19 -2.49 114.93 120.40 3kr4 h MET 213 Ca 0.37 -0.31 -0.04 0.00 -2.07 0.00 0.00 59.70 57.66 3kr4 h MET 213 Cb 0.57 -0.05 -0.03 0.00 -1.87 0.00 0.00 31.60 30.22 3kr4 h MET 213 CO -0.42 0.93 0.30 -0.07 1.07 0.00 0.00 176.91 178.72 3kr4 h LEU 214 N 0.63 0.97 -1.62 1.22 3.38 -0.66 -1.74 115.31 117.49 3kr4 h LEU 214 Ca 0.11 -0.13 -0.04 0.00 0.09 0.00 0.00 57.88 57.90 3kr4 h LEU 214 Cb 0.63 -0.25 -0.01 0.00 0.09 0.00 0.00 40.66 41.13 3kr4 h LEU 214 CO 0.04 0.85 -0.18 0.45 0.09 0.00 0.00 178.44 179.69 3kr4 h HIS 215 N 1.04 0.00 -0.21 1.13 3.86 -0.74 -2.70 115.15 117.53 3kr4 h HIS 215 Ca 0.25 0.00 0.00 0.00 -1.16 0.00 0.00 60.37 59.46 3kr4 h HIS 215 Cb 0.18 0.00 0.00 0.00 1.06 0.00 0.00 27.41 28.65 3kr4 h HIS 215 CO 0.02 0.18 0.00 -0.25 0.86 0.00 0.00 177.93 178.74 3kr4 n ASP 216 N -3.65 3.00 -4.05 2.45 10.43 -0.71 -4.96 116.55 119.04 3kr4 n ASP 216 Ca -0.01 -1.94 -0.17 0.00 2.57 0.00 0.00 54.79 55.23 3kr4 n ASP 216 Cb 0.31 -0.13 -0.14 0.00 1.84 0.00 0.00 41.12 43.01 3kr4 n ASP 216 CO 0.00 0.00 0.00 0.20 -1.07 0.00 0.00 177.20 176.33 3kr4 s ASN 217 N -1.73 1.10 -0.54 -2.24 -0.87 -0.85 -5.07 114.94 104.75 3kr4 s ASN 217 Ca 0.34 -0.30 -0.20 0.00 -1.57 0.00 0.00 52.86 51.14 3kr4 s ASN 217 Cb 0.21 -0.08 0.07 0.00 -0.02 0.00 0.00 41.25 41.43 3kr4 s ASN 217 CO 0.31 0.03 0.69 -0.54 -2.57 0.00 0.00 177.10 175.01 3kr4 s LYS 218 N -0.68 3.11 0.06 -0.60 1.02 -1.26 -4.03 119.74 117.36 3kr4 s LYS 218 Ca 0.00 -0.97 0.05 0.00 0.02 0.00 0.00 55.97 55.07 3kr4 s LYS 218 Cb -0.06 -4.15 -0.03 0.00 -0.52 0.00 0.00 37.83 33.08 3kr4 s LYS 218 CO 0.00 -1.37 -0.15 -0.51 -0.92 0.00 0.00 175.35 172.41 3kr4 s LEU 219 N 2.81 2.24 -0.16 3.17 1.43 -1.26 -4.92 118.68 122.00 3kr4 s LEU 219 Ca 0.15 -0.56 0.18 0.00 -1.03 0.00 0.00 54.13 52.87 3kr4 s LEU 219 Cb -0.20 -0.58 -0.26 0.00 0.03 0.00 0.00 46.19 45.18 3kr4 s LEU 219 CO 0.11 -0.02 0.19 -1.54 0.23 0.00 0.00 176.35 175.31 3kr4 n SER 220 N 1.50 0.07 -4.07 2.29 3.41 -1.26 -3.86 113.62 111.70 3kr4 n SER 220 Ca -0.20 0.03 -0.22 0.00 -0.26 0.00 0.00 58.87 58.23 3kr4 n SER 220 Cb 0.54 1.09 -0.15 0.00 -0.26 0.00 0.00 64.21 65.42 3kr4 n SER 220 CO 0.00 0.00 0.00 -0.75 -0.16 0.00 0.00 175.04 174.13 3kr4 s LYS 221 N -2.68 1.12 -0.14 4.33 2.20 -1.26 -0.27 119.74 123.04 3kr4 s LYS 221 Ca -0.09 -0.43 -0.01 0.00 -0.36 0.00 0.00 55.97 55.08 3kr4 s LYS 221 Cb 0.08 -1.05 -0.02 0.00 -1.51 0.00 0.00 37.83 35.33 3kr4 s LYS 221 CO 0.84 0.22 -0.11 -1.17 -0.36 0.00 0.00 175.35 174.77 3kr4 s LEU 222 N -0.10 2.81 -0.11 5.43 2.96 -0.70 -1.53 118.68 127.44 3kr4 s LEU 222 Ca 0.01 -0.30 -0.01 0.00 -0.22 0.00 0.00 54.13 53.62 3kr4 s LEU 222 Cb -0.07 -1.64 -0.02 0.00 0.50 0.00 0.00 46.19 44.95 3kr4 s LEU 222 CO 0.00 0.16 -0.08 -0.89 -1.32 0.00 0.00 176.35 174.22 3kr4 s THR 223 N 0.41 3.56 -0.17 3.68 2.01 0.09 -0.44 115.64 124.78 3kr4 s THR 223 Ca -0.09 -0.50 -0.00 0.00 0.31 0.00 0.00 61.69 61.41 3kr4 s THR 223 Cb -0.16 -2.50 0.00 0.00 0.01 0.00 0.00 72.50 69.86 3kr4 s THR 223 CO 0.05 0.54 -0.15 -0.69 -0.69 0.00 0.00 174.62 173.68 3kr4 s VAL 224 N -0.10 2.58 -0.29 3.82 1.01 0.55 -0.90 120.40 127.06 3kr4 s VAL 224 Ca 0.01 -0.78 -0.09 0.00 0.00 0.00 0.00 61.98 61.12 3kr4 s VAL 224 Cb -0.13 -2.10 -0.01 0.00 0.00 0.00 0.00 36.38 34.13 3kr4 s VAL 224 CO 0.03 0.51 0.12 -0.69 0.00 0.00 0.00 175.10 175.07 3kr4 s VAL 225 N 1.07 4.48 -0.59 2.92 1.01 0.78 -0.13 120.40 129.94 3kr4 s VAL 225 Ca -0.00 -0.36 -0.23 0.00 0.00 0.00 0.00 61.98 61.38 3kr4 s VAL 225 Cb -0.14 -3.23 0.05 0.00 0.00 0.00 0.00 36.38 33.06 3kr4 s VAL 225 CO -0.04 0.15 0.94 -0.36 0.00 0.00 0.00 175.10 175.78 3kr4 s PHE 226 N 1.61 2.76 -0.50 5.22 0.40 0.10 0.19 117.98 127.76 3kr4 s PHE 226 Ca 0.05 -0.21 0.02 0.00 -0.60 0.00 0.00 56.93 56.19 3kr4 s PHE 226 Cb -0.16 -4.12 0.47 0.00 0.51 0.00 0.00 43.02 39.71 3kr4 s PHE 226 CO 0.05 -1.44 1.68 0.39 0.70 0.00 0.00 175.22 176.60 3kr4 n GLU 227 N 7.51 2.96 -4.07 0.44 1.02 -0.51 -4.63 120.64 123.37 3kr4 n GLU 227 Ca -0.01 -3.60 -0.07 0.00 -0.02 0.00 0.00 57.16 53.46 3kr4 n GLU 227 Cb 0.47 -2.25 -0.10 0.00 -0.02 0.00 0.00 31.44 29.54 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 -4.58 0.20 -0.11 -3.67 -4.36 -1.25 -4.39 121.20 103.04 3kr4 s ILE 228 Ca 0.58 -1.67 -0.11 0.00 -0.26 0.00 0.00 60.65 59.19 3kr4 s ILE 228 Cb 0.47 -1.33 -0.05 0.00 1.25 0.00 0.00 42.46 42.80 3kr4 s ILE 228 CO 0.01 -0.92 0.23 0.20 0.24 0.00 0.00 174.94 174.70 3kr4 s ASN 229 N -2.70 6.47 0.01 4.36 0.01 -1.26 -4.97 114.94 116.86 3kr4 s ASN 229 Ca 0.04 0.56 0.02 0.00 -0.71 0.00 0.00 52.86 52.76 3kr4 s ASN 229 Cb 0.05 -2.14 -0.01 0.00 0.41 0.00 0.00 41.25 39.56 3kr4 s ASN 229 CO -0.09 0.29 -0.05 0.68 -1.51 0.00 0.00 177.10 176.42 3kr4 s VAL 230 N -0.53 0.39 0.97 1.60 -7.23 -1.26 -4.81 120.40 109.53 3kr4 s VAL 230 Ca 0.16 -0.55 -0.13 0.00 -1.81 0.00 0.00 61.98 59.65 3kr4 s VAL 230 Cb -0.13 -0.40 0.04 0.00 0.56 0.00 0.00 36.38 36.45 3kr4 s VAL 230 CO 0.05 -0.12 0.37 -0.67 -0.31 0.00 0.00 175.10 174.42 3kr4 n ASP 231 N 2.34 -2.12 -0.10 4.85 4.64 -1.26 -4.77 116.55 120.12 3kr4 n ASP 231 Ca -0.17 0.29 -0.09 0.00 -1.38 0.00 0.00 54.79 53.44 3kr4 n ASP 231 Cb 0.57 -1.18 -0.01 0.00 -1.04 0.00 0.00 41.12 39.46 3kr4 n ASP 231 CO 0.00 0.00 0.00 0.11 -0.82 0.00 0.00 177.20 176.49 3kr4 h LYS 232 N -1.61 0.46 -0.55 -0.67 1.57 -1.99 0.99 116.57 114.77 3kr4 h LYS 232 Ca -0.44 -0.03 -0.04 0.00 -1.87 0.00 0.00 60.65 58.26 3kr4 h LYS 232 Cb 1.29 -0.10 -0.03 0.00 0.08 0.00 0.00 32.23 33.47 3kr4 h LYS 232 CO 0.35 0.32 0.16 -0.91 -0.57 0.00 0.00 179.45 178.80 3kr4 h ASN 233 N 0.46 0.75 0.31 0.86 2.35 -1.93 -0.42 115.58 117.97 3kr4 h ASN 233 Ca 0.12 -0.12 -0.20 0.00 -0.55 0.00 0.00 56.30 55.55 3kr4 h ASN 233 Cb -0.03 -0.20 -0.00 0.00 0.05 0.00 0.00 38.32 38.14 3kr4 h ASN 233 CO -0.03 0.72 -0.83 0.25 -1.65 0.00 0.00 177.43 175.89 3kr4 h LEU 234 N 0.80 0.49 0.04 1.61 5.85 -1.86 -0.42 115.31 121.82 3kr4 h LEU 234 Ca 0.18 -0.36 0.00 0.00 0.84 0.00 0.00 57.88 58.55 3kr4 h LEU 234 Cb 0.24 -0.15 -0.01 0.00 0.37 0.00 0.00 40.66 41.12 3kr4 h LEU 234 CO -0.01 1.13 -0.05 0.15 -0.34 0.00 0.00 178.44 179.33 3kr4 h PHE 235 N 0.25 -0.12 -0.60 1.25 3.57 -0.32 0.14 116.94 121.12 3kr4 h PHE 235 Ca -0.05 0.00 0.07 0.00 3.53 0.00 0.00 57.97 61.52 3kr4 h PHE 235 Cb 1.44 0.05 -0.06 0.00 2.79 0.00 0.00 35.95 40.17 3kr4 h PHE 235 CO 0.05 -0.07 0.28 -0.09 -2.23 0.00 0.00 178.31 176.25 3kr4 h ARG 236 N -0.10 0.50 -0.97 1.11 2.43 -1.02 -2.21 114.38 114.12 3kr4 h ARG 236 Ca 0.01 -0.03 0.05 0.00 -0.81 0.00 0.00 59.98 59.19 3kr4 h ARG 236 Cb 0.10 -0.11 -0.06 0.00 -0.42 0.00 0.00 29.97 29.48 3kr4 h ARG 236 CO -0.02 0.33 0.63 0.35 -1.51 0.00 0.00 179.97 179.75 3kr4 h PHE 237 N 0.51 1.18 -0.02 2.20 3.57 -0.78 -0.99 116.94 122.62 3kr4 h PHE 237 Ca 0.29 0.03 0.02 0.00 3.53 0.00 0.00 57.97 61.83 3kr4 h PHE 237 Cb 0.27 -0.39 -0.02 0.00 2.79 0.00 0.00 35.95 38.60 3kr4 h PHE 237 CO -0.12 0.66 -0.08 0.35 -2.23 0.00 0.00 178.31 176.89 3kr4 h PHE 238 N 1.20 -0.19 0.12 0.41 3.57 -0.42 -1.06 116.94 120.57 3kr4 h PHE 238 Ca 0.40 0.01 -0.00 0.00 3.53 0.00 0.00 57.97 61.90 3kr4 h PHE 238 Cb 0.06 0.09 0.00 0.00 2.79 0.00 0.00 35.95 38.89 3kr4 h PHE 238 CO -0.01 -0.12 -0.06 -0.07 -2.23 0.00 0.00 178.31 175.82 3kr4 h LEU 239 N -0.13 -0.15 -0.59 0.59 3.38 -0.83 0.65 115.31 118.23 3kr4 h LEU 239 Ca 0.04 0.01 0.07 0.00 0.09 0.00 0.00 57.88 58.08 3kr4 h LEU 239 Cb 0.18 0.04 -0.06 0.00 0.09 0.00 0.00 40.66 40.91 3kr4 h LEU 239 CO -0.10 -0.10 0.28 -0.33 0.09 0.00 0.00 178.44 178.28 3kr4 h GLU 240 N -0.16 0.50 -0.38 1.13 5.08 -1.15 0.65 114.58 120.25 3kr4 h GLU 240 Ca -0.01 -0.03 -0.10 0.00 -1.00 0.00 0.00 59.36 58.21 3kr4 h GLU 240 Cb 0.13 -0.11 -0.01 0.00 0.50 0.00 0.00 28.75 29.26 3kr4 h GLU 240 CO 0.02 0.33 -0.17 1.15 -1.00 0.00 0.00 179.01 179.35 3kr4 h THR 241 N 0.52 1.28 0.01 1.13 2.02 -1.01 0.05 112.91 116.91 3kr4 h THR 241 Ca 0.28 -1.29 0.00 0.00 0.77 0.00 0.00 66.41 66.17 3kr4 h THR 241 Cb 0.25 1.32 -0.00 0.00 -1.74 0.00 0.00 68.15 67.97 3kr4 h THR 241 CO -0.22 0.43 -0.02 0.25 0.37 0.00 0.00 175.52 176.32 3kr4 h LEU 242 N 0.58 -0.07 -0.03 2.58 5.85 -0.05 0.21 115.31 124.38 3kr4 h LEU 242 Ca 0.09 0.01 -0.00 0.00 0.84 0.00 0.00 57.88 58.81 3kr4 h LEU 242 Cb 0.71 0.03 -0.00 0.00 0.37 0.00 0.00 40.66 41.77 3kr4 h LEU 242 CO 0.05 -0.04 0.01 -0.26 -0.34 0.00 0.00 178.44 177.87 3kr4 h PHE 243 N -0.05 0.05 -0.30 1.25 0.04 -0.83 -0.22 116.94 116.88 3kr4 h PHE 243 Ca 0.01 -0.00 0.02 0.00 2.80 0.00 0.00 57.97 60.79 3kr4 h PHE 243 Cb 0.06 -0.01 -0.03 0.00 2.20 0.00 0.00 35.95 38.17 3kr4 h PHE 243 CO -0.09 0.19 0.14 -0.92 -0.60 0.00 0.00 178.31 177.02 3kr4 h TYR 244 N -0.10 0.26 -0.00 -0.55 3.20 -0.85 -1.77 116.97 117.15 3kr4 h TYR 244 Ca 0.01 0.01 -0.17 0.00 3.14 0.00 0.00 58.73 61.72 3kr4 h TYR 244 Cb 0.16 -0.07 -0.02 0.00 1.54 0.00 0.00 36.73 38.34 3kr4 h TYR 244 CO -0.02 0.14 -0.80 0.93 -1.64 0.00 0.00 178.16 176.77 3kr4 h GLU 245 N 0.29 0.03 -0.62 1.82 4.39 -0.51 -3.16 114.58 116.84 3kr4 h GLU 245 Ca 0.12 -0.03 -0.07 0.00 0.34 0.00 0.00 59.36 59.72 3kr4 h GLU 245 Cb 0.05 0.01 -0.02 0.00 -0.10 0.00 0.00 28.75 28.69 3kr4 h GLU 245 CO -0.09 0.81 0.10 -0.92 -1.16 0.00 0.00 179.01 177.74 3kr4 h TYR 246 N 0.02 1.09 -2.82 4.33 3.20 -0.93 -3.44 116.97 118.42 3kr4 h TYR 246 Ca -0.01 -0.15 -0.52 0.00 3.14 0.00 0.00 58.73 61.18 3kr4 h TYR 246 Cb 1.40 -0.30 0.05 0.00 1.54 0.00 0.00 36.73 39.42 3kr4 h TYR 246 CO 0.00 0.93 0.89 1.41 -1.64 0.00 0.00 178.16 179.76 3kr4 s MET 247 N -5.20 4.20 -0.12 1.82 1.75 -0.68 -5.01 119.30 116.06 3kr4 s MET 247 Ca -0.12 2.39 -0.01 0.00 -1.25 0.00 0.00 55.69 56.70 3kr4 s MET 247 Cb 0.13 -3.14 -0.02 0.00 2.84 0.00 0.00 34.83 34.64 3kr4 s MET 247 CO 0.84 -0.62 -0.10 0.99 -0.65 0.00 0.00 175.02 175.47 3kr4 s THR 248 N 1.12 3.31 -0.53 10.11 2.01 -1.26 -4.99 115.64 125.41 3kr4 s THR 248 Ca 0.70 -0.58 -0.20 0.00 0.31 0.00 0.00 61.69 61.92 3kr4 s THR 248 Cb -0.44 -2.39 0.06 0.00 0.01 0.00 0.00 72.50 69.73 3kr4 s THR 248 CO 0.32 0.53 0.70 -0.62 -0.69 0.00 0.00 174.62 174.86 3kr4 s ASP 249 N 0.13 6.24 -0.12 3.53 -1.08 -1.26 -4.90 116.67 119.21 3kr4 s ASP 249 Ca -0.05 -0.84 0.15 0.00 -0.52 0.00 0.00 52.55 51.29 3kr4 s ASP 249 Cb -0.14 -2.32 0.48 0.00 -1.46 0.00 0.00 42.92 39.47 3kr4 s ASP 249 CO 0.04 -0.99 1.39 -0.62 0.52 0.00 0.00 175.17 175.51 3kr4 n GLU 250 N 6.48 3.01 -0.26 4.34 1.02 -1.26 -4.72 120.64 129.25 3kr4 n GLU 250 Ca -0.05 -2.60 0.11 0.00 -0.02 0.00 0.00 57.16 54.60 3kr4 n GLU 250 Cb 0.46 -1.67 0.38 0.00 -0.02 0.00 0.00 31.44 30.58 3kr4 n GLU 250 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 3kr4 h ARG 251 N 2.05 0.68 -0.60 3.49 3.08 -1.98 -2.09 114.38 119.00 3kr4 h ARG 251 Ca 0.00 -0.04 0.00 0.00 0.07 0.00 0.00 59.98 60.01 3kr4 h ARG 251 Cb 1.23 -0.15 0.00 0.00 0.08 0.00 0.00 29.97 31.13 3kr4 h ARG 251 CO 0.16 0.45 0.00 1.19 -1.07 0.00 0.00 179.97 180.70 3kr4 n PHE 252 N -4.55 0.79 -3.10 3.04 3.01 -1.26 -4.93 117.46 110.47 3kr4 n PHE 252 Ca 0.17 -0.41 -0.36 0.00 1.01 0.00 0.00 57.45 57.86 3kr4 n PHE 252 Cb 0.44 -0.00 -0.06 0.00 -0.01 0.00 0.00 39.48 39.85 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 -1.17 4.24 -0.01 -1.08 -0.14 -0.79 -5.27 119.74 115.52 3kr4 s LYS 253 Ca 0.45 0.86 0.05 0.00 -1.36 0.00 0.00 55.97 55.97 3kr4 s LYS 253 Cb 0.24 -2.86 0.17 0.00 -1.68 0.00 0.00 37.83 33.69 3kr4 s LYS 253 CO 0.32 0.39 1.05 -1.13 -0.76 0.00 0.00 175.35 175.22 3kr4 n SER 254 N 0.68 1.23 -2.46 2.83 3.41 -1.26 -5.07 113.62 112.99 3kr4 n SER 254 Ca -0.02 -2.05 -0.10 0.00 -0.26 0.00 0.00 58.87 56.43 3kr4 n SER 254 Cb 0.51 -0.22 -0.02 0.00 -0.26 0.00 0.00 64.21 64.23 3kr4 n SER 254 CO 0.00 0.00 0.00 1.21 -0.16 0.00 0.00 175.04 176.09 3kr4 n GLU 262 N 0.05 0.57 -2.07 4.33 4.07 -1.26 -5.19 120.64 121.15 3kr4 n GLU 262 Ca 0.06 -2.01 -0.42 0.00 -0.06 0.00 0.00 57.16 54.73 3kr4 n GLU 262 Cb 0.23 2.01 -0.03 0.00 -0.06 0.00 0.00 31.44 33.59 3kr4 n GLU 262 CO 0.00 0.00 0.00 0.71 -0.06 0.00 0.00 177.13 177.78 3kr4 s TYR 263 N -3.55 2.78 0.58 4.31 2.02 -1.26 -4.32 117.35 117.91 3kr4 s TYR 263 Ca 0.20 0.63 -0.18 0.00 -0.37 0.00 0.00 57.07 57.34 3kr4 s TYR 263 Cb -0.01 -3.81 -0.07 0.00 -0.40 0.00 0.00 41.96 37.67 3kr4 s TYR 263 CO 0.14 -3.09 0.76 0.44 -1.57 0.00 0.00 175.55 172.23 3kr4 n ILE 264 N 4.48 3.02 0.40 2.71 -5.35 -1.25 -4.89 119.36 118.48 3kr4 n ILE 264 Ca 0.14 -0.50 0.08 0.00 -0.27 0.00 0.00 62.75 62.20 3kr4 n ILE 264 Cb 0.42 -0.93 -0.12 0.00 -1.74 0.00 0.00 39.64 37.27 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 -0.55 0.94 -4.10 6.28 5.02 0.63 -4.65 118.16 121.73 3kr4 n LYS 265 Ca 0.13 -0.08 -0.15 0.00 -2.02 0.00 0.00 58.31 56.19 3kr4 n LYS 265 Cb 0.47 -1.36 -0.14 0.00 -0.02 0.00 0.00 35.03 33.98 3kr4 n LYS 265 CO 0.00 0.00 0.00 -1.01 -0.52 0.00 0.00 177.40 175.87 3kr4 s HIS 266 N -2.92 0.41 -0.14 2.13 3.76 -0.69 -0.60 115.29 117.24 3kr4 s HIS 266 Ca -0.00 -0.13 0.01 0.00 -0.15 0.00 0.00 55.06 54.79 3kr4 s HIS 266 Cb 0.12 -0.26 0.02 0.00 1.11 0.00 0.00 32.58 33.57 3kr4 s HIS 266 CO 0.72 -0.02 -0.14 -1.17 -0.85 0.00 0.00 174.74 173.28 3kr4 s LEU 267 N -0.29 1.68 -0.04 0.89 2.96 0.79 -1.72 118.68 122.94 3kr4 s LEU 267 Ca -0.00 -0.47 -0.01 0.00 -0.22 0.00 0.00 54.13 53.43 3kr4 s LEU 267 Cb -0.03 -1.15 -0.04 0.00 0.50 0.00 0.00 46.19 45.47 3kr4 s LEU 267 CO -0.00 -0.04 0.04 -0.83 -1.32 0.00 0.00 176.35 174.20 3kr4 s GLY 268 N 1.39 1.94 -0.10 7.98 0.00 0.42 -0.97 107.32 117.99 3kr4 s GLY 268 Ca 0.03 -0.85 0.01 0.00 0.00 0.00 0.00 44.72 43.91 3kr4 s GLY 268 CO -0.09 -0.67 -0.12 0.14 0.00 0.00 0.00 173.10 172.36 3kr4 s VAL 269 N -1.05 1.26 -0.23 1.40 1.01 0.49 -0.33 120.40 122.95 3kr4 s VAL 269 Ca 0.18 -0.50 -0.06 0.00 0.00 0.00 0.00 61.98 61.60 3kr4 s VAL 269 Cb -0.12 -1.18 -0.02 0.00 0.00 0.00 0.00 36.38 35.06 3kr4 s VAL 269 CO 0.08 0.39 0.02 -0.31 0.00 0.00 0.00 175.10 175.29 3kr4 s TYR 270 N 1.06 3.03 -0.07 5.22 1.51 0.82 0.05 117.35 128.97 3kr4 s TYR 270 Ca -0.06 -0.62 -0.17 0.00 -1.01 0.00 0.00 57.07 55.20 3kr4 s TYR 270 Cb -0.15 -2.17 0.04 0.00 -0.11 0.00 0.00 41.96 39.57 3kr4 s TYR 270 CO -0.02 -0.42 0.40 -1.50 -1.11 0.00 0.00 175.55 172.91 3kr4 s ILE 271 N 1.49 0.03 0.37 2.71 2.07 -0.85 0.01 121.20 127.04 3kr4 s ILE 271 Ca 0.06 -0.25 -0.27 0.00 -1.41 0.00 0.00 60.65 58.78 3kr4 s ILE 271 Cb -0.15 -0.66 -0.09 0.00 0.13 0.00 0.00 42.46 41.69 3kr4 s ILE 271 CO 0.01 -0.14 1.22 0.21 -1.91 0.00 0.00 174.94 174.33 3kr4 s ASN 272 N -0.79 6.62 -1.30 4.50 2.47 -1.26 -2.21 114.94 122.97 3kr4 s ASN 272 Ca -0.09 2.47 -0.07 0.00 0.42 0.00 0.00 52.86 55.59 3kr4 s ASN 272 Cb -0.04 -2.63 0.01 0.00 -1.45 0.00 0.00 41.25 37.14 3kr4 s ASN 272 CO 0.04 -0.62 1.13 0.59 -3.72 0.00 0.00 177.10 174.52 3kr4 n ASN 273 N 0.37 -5.38 -0.32 -4.21 3.02 -1.26 -4.89 115.26 102.58 3kr4 n ASN 273 Ca 0.03 -0.55 0.18 0.00 -0.03 0.00 0.00 54.58 54.21 3kr4 n ASN 273 Cb 0.45 -4.98 0.36 0.00 -0.61 0.00 0.00 39.78 35.00 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 0.98 1.45 -0.76 5.41 0.00 -1.81 -2.66 119.26 121.87 3kr4 h ALA 274 Ca -0.56 0.29 0.09 0.00 0.00 0.00 0.00 54.91 54.72 3kr4 h ALA 274 Cb 1.36 0.45 -0.05 0.00 0.00 0.00 0.00 17.79 19.54 3kr4 h ALA 274 CO 0.54 -0.63 0.50 -0.44 0.00 0.00 0.00 179.25 179.22 3kr4 h ASP 275 N 0.07 0.62 0.23 0.00 3.32 -1.91 -0.44 116.42 118.31 3kr4 h ASP 275 Ca 0.65 0.01 0.00 0.00 0.02 0.00 0.00 57.03 57.71 3kr4 h ASP 275 Cb 1.44 -0.12 0.00 0.00 0.22 0.00 0.00 39.33 40.87 3kr4 h ASP 275 CO -0.80 0.37 0.00 0.35 -1.72 0.00 0.00 179.24 177.44 3kr4 n THR 276 N -4.50 0.09 0.25 0.35 -2.24 -1.00 -3.10 114.28 104.13 3kr4 n THR 276 Ca 0.12 0.02 0.07 0.00 -2.27 0.00 0.00 64.05 62.00 3kr4 n THR 276 Cb 0.32 -0.61 -0.10 0.00 -2.10 0.00 0.00 70.33 67.84 3kr4 n THR 276 CO 0.00 0.00 0.00 -1.22 -0.57 0.00 0.00 175.07 173.28 3kr4 n TYR 277 N -1.14 0.00 -0.23 4.78 4.01 -0.19 -4.68 117.16 119.71 3kr4 n TYR 277 Ca 0.16 0.00 0.04 0.00 -0.16 0.00 0.00 57.90 57.94 3kr4 n TYR 277 Cb 0.14 -0.19 0.16 0.00 -0.31 0.00 0.00 39.34 39.13 3kr4 n TYR 277 CO 0.00 0.00 0.00 0.87 -0.46 0.00 0.00 176.86 177.27 3kr4 h LYS 278 N 0.00 0.24 0.00 -0.72 1.79 -1.46 -1.24 116.57 115.18 3kr4 h LYS 278 Ca 0.00 -0.01 0.00 0.00 -2.18 0.00 0.00 60.65 58.46 3kr4 h LYS 278 Cb 0.51 -0.05 0.00 0.00 -1.58 0.00 0.00 32.23 31.11 3kr4 h LYS 278 CO 0.00 0.16 0.00 0.93 -1.08 0.00 0.00 179.45 179.46 3kr4 h GLU 279 N 0.25 0.00 0.00 3.15 5.08 -1.83 -2.69 114.58 118.53 3kr4 h GLU 279 Ca 0.38 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.74 3kr4 h GLU 279 Cb 0.64 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.89 3kr4 h GLU 279 CO -0.49 0.00 0.00 0.93 -1.00 0.00 0.00 179.01 178.45 3kr4 h GLU 280 N 0.00 0.00 0.69 2.33 4.39 -1.55 -3.35 114.58 117.09 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 0.07 0.00 0.01 0.00 -0.10 0.00 0.00 28.75 28.72 3kr4 h GLU 280 CO 0.00 0.00 -0.33 0.28 -1.16 0.00 0.00 179.01 177.80 3kr4 h VAL 281 N 0.00 0.05 -0.01 3.13 2.07 -1.60 0.77 116.25 120.66 3kr4 h VAL 281 Ca 0.00 -0.31 -0.11 0.00 0.82 0.00 0.00 66.70 67.09 3kr4 h VAL 281 Cb 0.89 0.07 -0.02 0.00 -1.52 0.00 0.00 31.29 30.71 3kr4 h VAL 281 CO 0.00 0.01 -0.53 -0.33 0.02 0.00 0.00 177.57 176.73 3kr4 h GLU 282 N -1.22 0.02 -0.23 1.57 4.39 -1.79 -1.65 114.58 115.66 3kr4 h GLU 282 Ca -0.09 -0.01 -0.00 0.00 0.34 0.00 0.00 59.36 59.59 3kr4 h GLU 282 Cb 0.72 0.00 -0.01 0.00 -0.10 0.00 0.00 28.75 29.36 3kr4 h GLU 282 CO 0.16 0.55 0.13 -0.22 -1.16 0.00 0.00 179.01 178.47 3kr4 h LYS 283 N 0.01 0.32 -0.82 2.33 3.64 -1.69 -0.91 116.57 119.45 3kr4 h LYS 283 Ca -0.00 -0.03 0.15 0.00 -1.27 0.00 0.00 60.65 59.49 3kr4 h LYS 283 Cb 0.95 -0.06 -0.10 0.00 -0.41 0.00 0.00 32.23 32.61 3kr4 h LYS 283 CO 0.07 0.27 0.39 0.00 -2.27 0.00 0.00 179.45 177.91 3kr4 h ALA 284 N 1.03 1.21 -0.59 5.00 0.00 -0.34 0.01 119.26 125.58 3kr4 h ALA 284 Ca 0.08 0.10 -0.05 0.00 0.00 0.00 0.00 54.91 55.04 3kr4 h ALA 284 Cb 0.04 0.03 -0.03 0.00 0.00 0.00 0.00 17.79 17.83 3kr4 h ALA 284 CO -0.01 -0.14 0.16 -0.09 0.00 0.00 0.00 179.25 179.16 3kr4 h ARG 285 N 0.55 0.91 -0.05 0.00 9.65 -0.93 0.28 114.38 124.79 3kr4 h ARG 285 Ca 0.45 -0.18 -0.04 0.00 -1.10 0.00 0.00 59.98 59.11 3kr4 h ARG 285 Cb 0.67 -0.14 0.00 0.00 -1.39 0.00 0.00 29.97 29.11 3kr4 h ARG 285 CO -0.38 0.80 -0.11 0.28 2.80 0.00 0.00 179.97 183.35 3kr4 h VAL 286 N 0.87 1.44 -0.48 0.20 2.07 -0.55 -2.64 116.25 117.17 3kr4 h VAL 286 Ca 0.19 -1.48 -0.02 0.00 0.82 0.00 0.00 66.70 66.21 3kr4 h VAL 286 Cb 0.29 2.30 -0.02 0.00 -1.52 0.00 0.00 31.29 32.34 3kr4 h VAL 286 CO -0.00 0.40 0.20 1.88 0.02 0.00 0.00 177.57 180.07 3kr4 h TYR 287 N -0.37 0.68 -0.22 1.57 -1.99 -0.69 -0.57 116.97 115.38 3kr4 h TYR 287 Ca -0.00 -0.03 0.00 0.00 2.00 0.00 0.00 58.73 60.71 3kr4 h TYR 287 Cb 0.72 -0.21 -0.01 0.00 2.00 0.00 0.00 36.73 39.22 3kr4 h TYR 287 CO 0.12 0.53 0.14 -0.92 -0.00 0.00 0.00 178.16 178.03 3kr4 h TYR 288 N 0.68 0.26 -0.38 4.88 3.20 -0.45 -2.06 116.97 123.09 3kr4 h TYR 288 Ca 0.17 0.01 -0.14 0.00 3.14 0.00 0.00 58.73 61.91 3kr4 h TYR 288 Cb 0.13 -0.09 -0.01 0.00 1.54 0.00 0.00 36.73 38.30 3kr4 h TYR 288 CO 0.01 0.16 -0.30 0.35 -1.64 0.00 0.00 178.16 176.73 3kr4 h PHE 289 N 0.28 0.97 -0.79 -3.82 3.57 -0.94 0.27 116.94 116.48 3kr4 h PHE 289 Ca 0.08 -0.26 0.09 0.00 3.53 0.00 0.00 57.97 61.42 3kr4 h PHE 289 Cb -0.02 -0.22 -0.07 0.00 2.79 0.00 0.00 35.95 38.43 3kr4 h PHE 289 CO -0.07 1.03 0.45 0.78 -2.23 0.00 0.00 178.31 178.27 3kr4 h GLY 290 N 0.91 1.22 1.66 2.40 0.00 -1.07 0.75 103.07 108.94 3kr4 h GLY 290 Ca 0.08 -0.30 -0.25 0.00 0.00 0.00 0.00 47.33 46.86 3kr4 h GLY 290 CO 0.07 0.13 -1.12 -0.91 0.00 0.00 0.00 176.54 174.71 3kr4 h THR 291 N 0.76 1.50 -0.53 4.70 1.35 -0.85 -1.91 112.91 117.93 3kr4 h THR 291 Ca 0.38 -2.91 -0.07 0.00 -0.55 0.00 0.00 66.41 63.26 3kr4 h THR 291 Cb 0.34 2.77 -0.02 0.00 -1.73 0.00 0.00 68.15 69.51 3kr4 h THR 291 CO -0.24 0.85 0.06 0.22 -0.25 0.00 0.00 175.52 176.16 3kr4 h TYR 292 N 0.10 0.96 -0.14 4.73 3.20 -0.23 -0.99 116.97 124.60 3kr4 h TYR 292 Ca -0.10 -0.14 0.03 0.00 3.14 0.00 0.00 58.73 61.65 3kr4 h TYR 292 Cb 1.82 -0.26 -0.03 0.00 1.54 0.00 0.00 36.73 39.80 3kr4 h TYR 292 CO 0.05 0.87 -0.04 -0.92 -1.64 0.00 0.00 178.16 176.48 3kr4 h TYR 293 N 0.78 -0.10 -0.61 -3.82 3.20 0.52 -0.41 116.97 116.54 3kr4 h TYR 293 Ca 0.16 0.01 0.06 0.00 3.14 0.00 0.00 58.73 62.10 3kr4 h TYR 293 Cb 0.45 0.07 -0.05 0.00 1.54 0.00 0.00 36.73 38.73 3kr4 h TYR 293 CO 0.03 -0.07 0.32 0.00 -1.64 0.00 0.00 178.16 176.80 3kr4 h ALA 294 N 1.12 0.80 -0.65 1.82 0.00 -1.17 -2.21 119.26 118.97 3kr4 h ALA 294 Ca 0.07 0.02 0.08 0.00 0.00 0.00 0.00 54.91 55.08 3kr4 h ALA 294 Cb 0.12 -0.09 -0.06 0.00 0.00 0.00 0.00 17.79 17.76 3kr4 h ALA 294 CO -0.15 -0.02 0.32 1.03 0.00 0.00 0.00 179.25 180.42 3kr4 h SER 295 N 0.59 0.43 -0.82 0.00 0.87 -0.83 -0.96 113.55 112.83 3kr4 h SER 295 Ca 0.27 0.05 0.00 0.00 -1.23 0.00 0.00 61.79 60.89 3kr4 h SER 295 Cb 0.19 -0.02 -0.04 0.00 -0.44 0.00 0.00 62.40 62.08 3kr4 h SER 295 CO -0.19 0.26 0.52 1.56 -0.53 0.00 0.00 176.83 178.46 3kr4 h GLN 296 N 0.57 1.10 -0.38 2.24 4.20 -0.48 0.30 115.11 122.67 3kr4 h GLN 296 Ca 0.31 -0.08 -0.14 0.00 0.06 0.00 0.00 58.65 58.79 3kr4 h GLN 296 Cb 0.28 -0.24 -0.01 0.00 0.30 0.00 0.00 27.48 27.82 3kr4 h GLN 296 CO -0.24 0.75 -0.32 -0.07 -0.67 0.00 0.00 178.83 178.29 3kr4 h LEU 297 N 1.12 0.94 -0.19 1.46 3.38 -1.05 -1.12 115.31 119.85 3kr4 h LEU 297 Ca 0.30 -0.45 -0.06 0.00 0.09 0.00 0.00 57.88 57.75 3kr4 h LEU 297 Cb -0.08 -0.26 -0.00 0.00 0.09 0.00 0.00 40.66 40.40 3kr4 h LEU 297 CO -0.06 1.19 -0.13 0.40 0.09 0.00 0.00 178.44 179.93 3kr4 h ILE 298 N 0.69 1.32 -0.06 1.22 2.04 -0.80 -3.14 117.51 118.78 3kr4 h ILE 298 Ca 0.07 -1.23 -0.09 0.00 1.00 0.00 0.00 64.86 64.60 3kr4 h ILE 298 Cb 0.90 1.71 -0.01 0.00 -0.74 0.00 0.00 36.82 38.68 3kr4 h ILE 298 CO 0.08 0.37 -0.40 0.00 0.00 0.00 0.00 178.15 178.21 3kr4 h ALA 299 N 0.67 1.22 -1.83 1.87 0.00 -0.42 -3.41 119.26 117.37 3kr4 h ALA 299 Ca 0.04 -0.39 -0.67 0.00 0.00 0.00 0.00 54.91 53.90 3kr4 h ALA 299 Cb 0.64 -0.08 0.02 0.00 0.00 0.00 0.00 17.79 18.37 3kr4 h ALA 299 CO 0.04 0.55 0.95 0.00 0.00 0.00 0.00 179.25 180.79 3kr4 n ALA 300 N -2.47 0.35 -1.19 0.00 0.00 -0.43 -4.94 120.51 111.83 3kr4 n ALA 300 Ca -0.02 0.35 -0.29 0.00 0.00 0.00 0.00 53.44 53.49 3kr4 n ALA 300 Cb 0.45 -2.35 0.15 0.00 0.00 0.00 0.00 19.45 17.71 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 3.39 0.90 0.56 0.00 0.02 -1.26 -4.57 135.00 134.03 3kr4 s PRO 301 Ca 0.93 0.69 0.31 0.00 0.02 0.00 0.00 61.00 62.95 3kr4 s PRO 301 Cb -0.86 -1.78 1.63 0.00 0.02 0.00 0.00 34.50 33.51 3kr4 s PRO 301 CO 0.56 -2.45 2.13 0.77 -0.33 0.00 0.00 177.00 177.67 3kr4 h SER 302 N -1.70 0.00 0.22 2.53 0.02 -1.80 0.10 113.55 112.92 3kr4 h SER 302 Ca -0.52 0.00 -0.15 0.00 -0.84 0.00 0.00 61.79 60.29 3kr4 h SER 302 Cb 1.30 0.00 -0.01 0.00 0.14 0.00 0.00 62.40 63.83 3kr4 h SER 302 CO 0.56 0.07 -0.56 -0.55 -1.14 0.00 0.00 176.83 175.21 3kr4 h ASN 303 N 0.00 0.40 0.04 3.07 -1.07 -1.93 -3.31 115.58 112.77 3kr4 h ASN 303 Ca -0.00 -0.21 -0.06 0.00 0.07 0.00 0.00 56.30 56.09 3kr4 h ASN 303 Cb 0.27 -0.11 0.01 0.00 -2.07 0.00 0.00 38.32 36.42 3kr4 h ASN 303 CO 0.01 0.87 -0.27 1.88 0.07 0.00 0.00 177.43 180.00 3kr4 h TYR 304 N 0.27 0.19 -3.27 4.14 0.05 -1.57 -3.42 116.97 113.36 3kr4 h TYR 304 Ca 0.00 -0.13 -0.74 0.00 0.05 0.00 0.00 58.73 57.91 3kr4 h TYR 304 Cb 1.07 -0.01 -0.24 0.00 1.01 0.00 0.00 36.73 38.56 3kr4 h TYR 304 CO 0.03 1.08 -0.32 0.00 -1.05 0.00 0.00 178.16 177.89 3kr4 s ASN 306 N 2.78 2.54 0.41 0.00 2.20 -1.26 -4.29 114.94 117.32 3kr4 s ASN 306 Ca 0.04 -1.62 0.08 0.00 -0.94 0.00 0.00 52.86 50.42 3kr4 s ASN 306 Cb -0.26 0.41 0.87 0.00 -2.00 0.00 0.00 41.25 40.27 3kr4 s ASN 306 CO 0.05 -0.88 2.02 -0.65 -2.94 0.00 0.00 177.10 174.69 3kr4 h PRO 307 N 1.90 0.41 0.35 3.55 0.11 -1.87 -0.11 132.00 136.33 3kr4 h PRO 307 Ca -0.36 -0.04 -0.02 0.00 0.11 0.00 0.00 66.00 65.69 3kr4 h PRO 307 Cb 1.27 -0.08 0.00 0.00 0.11 0.00 0.00 31.00 32.30 3kr4 h PRO 307 CO 0.57 0.34 -0.17 0.28 -0.21 0.00 0.00 178.00 178.82 3kr4 h VAL 308 N 0.41 0.15 -0.75 3.15 2.07 -1.94 -2.77 116.25 116.58 3kr4 h VAL 308 Ca 0.10 -0.71 0.11 0.00 0.82 0.00 0.00 66.70 67.02 3kr4 h VAL 308 Cb 0.08 0.25 -0.05 0.00 -1.52 0.00 0.00 31.29 30.05 3kr4 h VAL 308 CO -0.01 0.04 0.49 0.77 0.02 0.00 0.00 177.57 178.88 3kr4 h SER 309 N -1.09 0.56 -0.23 0.57 4.64 -1.84 0.12 113.55 116.29 3kr4 h SER 309 Ca -0.05 0.02 -0.11 0.00 -0.47 0.00 0.00 61.79 61.18 3kr4 h SER 309 Cb 0.42 -0.10 -0.00 0.00 -0.31 0.00 0.00 62.40 62.41 3kr4 h SER 309 CO 0.08 0.33 -0.29 0.25 -0.87 0.00 0.00 176.83 176.33 3kr4 h LEU 310 N 0.62 0.65 -0.65 5.97 6.46 -1.11 -0.05 115.31 127.20 3kr4 h LEU 310 Ca 0.35 -0.50 -0.15 0.00 -0.12 0.00 0.00 57.88 57.47 3kr4 h LEU 310 Cb 0.53 -0.18 -0.01 0.00 -0.73 0.00 0.00 40.66 40.27 3kr4 h LEU 310 CO -0.13 1.02 -0.59 0.77 -0.62 0.00 0.00 178.44 178.90 3kr4 h SER 311 N 0.30 0.32 -0.70 1.25 4.64 -1.21 -0.94 113.55 117.21 3kr4 h SER 311 Ca 0.03 -0.18 0.04 0.00 -0.47 0.00 0.00 61.79 61.21 3kr4 h SER 311 Cb 0.86 -0.09 -0.05 0.00 -0.31 0.00 0.00 62.40 62.81 3kr4 h SER 311 CO 0.07 0.84 0.42 0.78 -0.87 0.00 0.00 176.83 178.07 3kr4 h ASN 312 N 0.22 0.67 -0.63 4.97 2.35 -0.66 -2.05 115.58 120.45 3kr4 h ASN 312 Ca -0.00 0.01 -0.09 0.00 -0.55 0.00 0.00 56.30 55.67 3kr4 h ASN 312 Cb 1.09 -0.13 -0.02 0.00 0.05 0.00 0.00 38.32 39.31 3kr4 h ASN 312 CO 0.09 0.45 0.04 0.00 -1.65 0.00 0.00 177.43 176.37 3kr4 h ALA 313 N 1.33 0.85 -0.91 -0.83 0.00 -0.52 -2.34 119.26 116.84 3kr4 h ALA 313 Ca 0.30 -0.30 -0.01 0.00 0.00 0.00 0.00 54.91 54.90 3kr4 h ALA 313 Cb 0.09 -0.24 -0.04 0.00 0.00 0.00 0.00 17.79 17.60 3kr4 h ALA 313 CO -0.14 0.66 0.53 0.00 0.00 0.00 0.00 179.25 180.30 3kr4 h ALA 314 N 1.01 1.22 -0.40 0.00 0.00 -0.97 -0.72 119.26 119.41 3kr4 h ALA 314 Ca 0.19 -0.11 0.01 0.00 0.00 0.00 0.00 54.91 55.00 3kr4 h ALA 314 Cb 0.51 -0.37 -0.02 0.00 0.00 0.00 0.00 17.79 17.91 3kr4 h ALA 314 CO 0.02 0.65 0.25 0.28 0.00 0.00 0.00 179.25 180.45 3kr4 h VAL 315 N 1.26 1.06 -0.68 0.00 2.07 -1.09 -0.15 116.25 118.72 3kr4 h VAL 315 Ca 0.33 -0.17 -0.07 0.00 0.82 0.00 0.00 66.70 67.60 3kr4 h VAL 315 Cb -0.03 0.51 -0.03 0.00 -1.52 0.00 0.00 31.29 30.23 3kr4 h VAL 315 CO -0.06 0.09 0.15 -0.08 0.02 0.00 0.00 177.57 177.69 3kr4 h GLU 316 N 0.50 1.11 -0.31 1.57 4.81 -1.11 -0.03 114.58 121.11 3kr4 h GLU 316 Ca 0.16 -0.28 0.01 0.00 -0.13 0.00 0.00 59.36 59.11 3kr4 h GLU 316 Cb -0.01 -0.14 -0.02 0.00 0.63 0.00 0.00 28.75 29.21 3kr4 h GLU 316 CO -0.06 0.99 0.20 1.25 -0.73 0.00 0.00 179.01 180.66 3kr4 h LEU 317 N 1.04 0.34 -0.99 1.64 5.85 -0.91 -0.36 115.31 121.92 3kr4 h LEU 317 Ca 0.21 -0.01 -0.08 0.00 0.84 0.00 0.00 57.88 58.84 3kr4 h LEU 317 Cb 0.40 -0.08 -0.02 0.00 0.37 0.00 0.00 40.66 41.33 3kr4 h LEU 317 CO 0.01 0.25 -0.14 0.00 -0.34 0.00 0.00 178.44 178.21 3kr4 h ALA 318 N 1.12 1.15 -0.52 1.25 0.00 -0.41 -1.04 119.26 120.81 3kr4 h ALA 318 Ca 0.12 -0.30 -0.09 0.00 0.00 0.00 0.00 54.91 54.64 3kr4 h ALA 318 Cb -0.04 -0.14 -0.02 0.00 0.00 0.00 0.00 17.79 17.59 3kr4 h ALA 318 CO -0.03 0.54 -0.02 1.96 0.00 0.00 0.00 179.25 181.69 3kr4 h GLN 319 N 0.52 0.94 -0.24 0.00 4.20 -0.80 0.35 115.11 120.09 3kr4 h GLN 319 Ca 0.09 -0.31 -0.07 0.00 0.06 0.00 0.00 58.65 58.42 3kr4 h GLN 319 Cb 0.55 -0.08 -0.01 0.00 0.30 0.00 0.00 27.48 28.24 3kr4 h GLN 319 CO 0.03 0.97 -0.17 0.87 -0.67 0.00 0.00 178.83 179.87 3kr4 h LYS 320 N 0.81 0.41 -0.08 1.46 1.57 -0.33 -3.08 116.57 117.32 3kr4 h LYS 320 Ca 0.14 -0.12 0.00 0.00 -1.87 0.00 0.00 60.65 58.80 3kr4 h LYS 320 Cb 0.56 -0.04 0.00 0.00 0.08 0.00 0.00 32.23 32.83 3kr4 h LYS 320 CO 0.03 0.57 0.00 1.28 -0.57 0.00 0.00 179.45 180.76 3kr4 n LEU 321 N -4.19 2.08 -2.89 2.94 4.77 -0.46 -4.94 117.00 114.31 3kr4 n LEU 321 Ca -0.00 -0.75 -0.22 0.00 -0.03 0.00 0.00 56.01 55.01 3kr4 n LEU 321 Cb 0.33 -0.04 0.02 0.00 -2.33 0.00 0.00 43.42 41.41 3kr4 n LEU 321 CO 0.40 0.38 -0.06 0.59 -1.33 0.00 0.00 177.39 177.36 3kr4 n ASN 322 N 0.62 -6.03 -4.81 -1.43 3.02 -0.33 -4.97 115.26 101.33 3kr4 n ASN 322 Ca 0.17 -0.23 -0.37 0.00 -0.03 0.00 0.00 54.58 54.13 3kr4 n ASN 322 Cb 0.43 -4.91 -0.06 0.00 -0.61 0.00 0.00 39.78 34.64 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 -6.54 4.39 0.57 3.41 1.43 0.11 -5.02 118.68 117.03 3kr4 s LEU 323 Ca 0.24 1.37 -0.20 0.00 -1.03 0.00 0.00 54.13 54.51 3kr4 s LEU 323 Cb -0.11 -3.43 -0.04 0.00 0.03 0.00 0.00 46.19 42.64 3kr4 s LEU 323 CO 0.30 0.09 1.31 -1.61 0.23 0.00 0.00 176.35 176.66 3kr4 s GLU 324 N -1.79 3.00 0.03 1.70 2.02 -1.03 -4.54 118.70 118.09 3kr4 s GLU 324 Ca 0.40 2.11 -0.20 0.00 0.02 0.00 0.00 54.97 57.29 3kr4 s GLU 324 Cb -0.17 -2.11 0.04 0.00 0.10 0.00 0.00 34.13 31.99 3kr4 s GLU 324 CO 0.21 -1.26 0.46 1.52 0.02 0.00 0.00 175.26 176.21 3kr4 s TYR 325 N -1.38 -0.35 -0.17 1.61 -0.85 -1.26 -1.09 117.35 113.86 3kr4 s TYR 325 Ca 0.75 0.40 -0.09 0.00 -0.52 0.00 0.00 57.07 57.61 3kr4 s TYR 325 Cb -0.38 0.26 0.06 0.00 0.38 0.00 0.00 41.96 42.29 3kr4 s TYR 325 CO 0.43 -0.58 0.41 0.21 -1.52 0.00 0.00 175.55 174.50 3kr4 s LYS 326 N -2.20 0.39 -0.21 -3.49 2.20 -0.42 -5.01 119.74 111.00 3kr4 s LYS 326 Ca -0.07 0.82 -0.03 0.00 -0.36 0.00 0.00 55.97 56.33 3kr4 s LYS 326 Cb -0.01 0.02 -0.01 0.00 -1.51 0.00 0.00 37.83 36.32 3kr4 s LYS 326 CO -0.00 -0.17 -0.06 0.42 -0.36 0.00 0.00 175.35 175.18 3kr4 s ILE 327 N 1.56 3.28 -0.15 5.43 -1.09 -1.26 -1.10 121.20 127.87 3kr4 s ILE 327 Ca -0.09 -0.53 -0.16 0.00 -2.23 0.00 0.00 60.65 57.65 3kr4 s ILE 327 Cb -0.09 -2.48 -0.04 0.00 -1.58 0.00 0.00 42.46 38.27 3kr4 s ILE 327 CO -0.13 0.44 0.39 -0.76 -1.23 0.00 0.00 174.94 173.65 3kr4 s LEU 328 N 1.34 4.23 0.61 2.97 1.02 -0.00 -4.89 118.68 123.96 3kr4 s LEU 328 Ca 0.04 0.62 0.06 0.00 0.02 0.00 0.00 54.13 54.87 3kr4 s LEU 328 Cb -0.14 -2.53 0.09 0.00 0.02 0.00 0.00 46.19 43.63 3kr4 s LEU 328 CO -0.03 0.02 0.84 -0.83 0.02 0.00 0.00 176.35 176.37 3kr4 s GLY 329 N 0.67 1.76 0.23 -3.19 0.00 -1.26 -1.03 107.32 104.50 3kr4 s GLY 329 Ca 0.21 -1.94 -0.06 0.00 0.00 0.00 0.00 44.72 42.93 3kr4 s GLY 329 CO 0.07 -1.47 1.83 -2.08 0.00 0.00 0.00 173.10 171.45 3kr4 h VAL 330 N -0.03 0.98 -0.65 1.40 2.07 -1.96 -0.14 116.25 117.92 3kr4 h VAL 330 Ca -0.33 -0.29 0.02 0.00 0.82 0.00 0.00 66.70 66.92 3kr4 h VAL 330 Cb 1.28 0.07 -0.04 0.00 -1.52 0.00 0.00 31.29 31.08 3kr4 h VAL 330 CO 0.41 0.15 0.42 0.50 0.02 0.00 0.00 177.57 179.07 3kr4 h LYS 331 N 0.83 0.82 -0.18 1.57 3.11 -1.96 0.17 116.57 120.92 3kr4 h LYS 331 Ca 0.36 -0.05 -0.17 0.00 -2.81 0.00 0.00 60.65 57.98 3kr4 h LYS 331 Cb 0.24 -0.18 -0.00 0.00 -1.00 0.00 0.00 32.23 31.28 3kr4 h LYS 331 CO -0.20 0.54 -0.58 0.93 -2.81 0.00 0.00 179.45 177.33 3kr4 h GLU 332 N 0.84 0.59 -0.48 1.90 5.08 -1.74 -1.86 114.58 118.91 3kr4 h GLU 332 Ca 0.25 -0.39 -0.07 0.00 -1.00 0.00 0.00 59.36 58.15 3kr4 h GLU 332 Cb -0.04 0.05 -0.02 0.00 0.50 0.00 0.00 28.75 29.24 3kr4 h GLU 332 CO -0.08 1.00 0.03 -0.07 -1.00 0.00 0.00 179.01 178.90 3kr4 h LEU 333 N 0.45 0.74 -0.16 1.33 3.38 -0.41 -0.23 115.31 120.41 3kr4 h LEU 333 Ca 0.00 -0.17 -0.01 0.00 0.09 0.00 0.00 57.88 57.79 3kr4 h LEU 333 Cb 1.14 -0.20 -0.01 0.00 0.09 0.00 0.00 40.66 41.69 3kr4 h LEU 333 CO 0.11 0.79 0.04 -0.33 0.09 0.00 0.00 178.44 179.14 3kr4 h GLU 334 N 0.74 0.25 -0.90 1.13 5.08 -0.54 -1.32 114.58 119.02 3kr4 h GLU 334 Ca 0.15 -0.06 0.03 0.00 -1.00 0.00 0.00 59.36 58.48 3kr4 h GLU 334 Cb 0.41 -0.03 -0.05 0.00 0.50 0.00 0.00 28.75 29.57 3kr4 h GLU 334 CO 0.01 0.39 0.59 0.93 -1.00 0.00 0.00 179.01 179.93 3kr4 h GLU 335 N 0.06 1.11 0.00 2.33 5.08 -0.95 0.17 114.58 122.38 3kr4 h GLU 335 Ca 0.05 -0.07 0.00 0.00 -1.00 0.00 0.00 59.36 58.34 3kr4 h GLU 335 Cb 0.25 -0.25 0.00 0.00 0.50 0.00 0.00 28.75 29.25 3kr4 h GLU 335 CO -0.00 0.74 0.00 1.28 -1.00 0.00 0.00 179.01 180.03 3kr4 n LEU 336 N -4.43 0.00 -3.34 1.33 4.77 -0.13 -4.89 117.00 110.30 3kr4 n LEU 336 Ca 0.11 0.00 -0.24 0.00 -0.03 0.00 0.00 56.01 55.85 3kr4 n LEU 336 Cb 0.08 0.00 0.02 0.00 -2.33 0.00 0.00 43.42 41.19 3kr4 n LEU 336 CO 0.35 0.00 0.00 0.29 -1.33 0.00 0.00 177.39 176.71 3kr4 n LYS 337 N -0.76 -4.33 -1.49 3.23 5.02 0.58 -4.69 118.16 115.71 3kr4 n LYS 337 Ca 0.11 0.64 -0.40 0.00 -2.02 0.00 0.00 58.31 56.65 3kr4 n LYS 337 Cb 0.05 -5.44 -0.02 0.00 -0.02 0.00 0.00 35.03 29.60 3kr4 n LYS 337 CO 0.00 0.00 0.00 -1.33 -0.52 0.00 0.00 177.40 175.55 3kr4 n MET 338 N -4.01 3.19 0.25 1.97 2.81 -0.53 -2.77 117.12 118.03 3kr4 n MET 338 Ca -0.04 -2.36 0.14 0.00 -1.81 0.00 0.00 57.70 53.63 3kr4 n MET 338 Cb 0.56 -3.03 0.51 0.00 -0.71 0.00 0.00 33.22 30.56 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 8.67 0.00 0.53 3.03 0.00 -1.81 -1.26 103.07 112.23 3kr4 h GLY 339 Ca 0.71 0.00 -0.06 0.00 0.00 0.00 0.00 47.33 47.97 3kr4 h GLY 339 CO 1.83 0.00 -0.23 0.00 0.00 0.00 0.00 176.54 178.14 3kr4 h ALA 340 N 1.91 0.07 -0.50 3.60 0.00 -1.84 -2.35 119.26 120.15 3kr4 h ALA 340 Ca -0.00 -0.43 0.00 0.00 0.00 0.00 0.00 54.91 54.48 3kr4 h ALA 340 Cb 0.69 0.00 -0.02 0.00 0.00 0.00 0.00 17.79 18.46 3kr4 h ALA 340 CO 0.01 0.08 0.31 -0.92 0.00 0.00 0.00 179.25 178.73 3kr4 h TYR 341 N -0.39 0.64 -0.27 0.00 3.20 -1.61 -3.10 116.97 115.44 3kr4 h TYR 341 Ca -0.02 0.01 -0.08 0.00 3.14 0.00 0.00 58.73 61.78 3kr4 h TYR 341 Cb 0.93 -0.21 -0.01 0.00 1.54 0.00 0.00 36.73 38.97 3kr4 h TYR 341 CO 0.15 0.43 -0.17 -0.07 -1.64 0.00 0.00 178.16 176.87 3kr4 h LEU 342 N 0.67 0.46 -1.00 2.82 3.38 -1.29 -2.74 115.31 117.62 3kr4 h LEU 342 Ca 0.18 -0.13 -0.08 0.00 0.09 0.00 0.00 57.88 57.94 3kr4 h LEU 342 Cb -0.04 -0.12 -0.02 0.00 0.09 0.00 0.00 40.66 40.57 3kr4 h LEU 342 CO -0.04 0.65 -0.10 0.28 0.09 0.00 0.00 178.44 179.33 3kr4 h SER 343 N 0.43 0.59 -0.54 -0.43 0.02 -1.35 -2.39 113.55 109.88 3kr4 h SER 343 Ca 0.07 -0.16 -0.04 0.00 -0.84 0.00 0.00 61.79 60.83 3kr4 h SER 343 Cb 0.54 -0.16 -0.02 0.00 0.14 0.00 0.00 62.40 62.90 3kr4 h SER 343 CO 0.04 0.73 0.19 0.58 -1.14 0.00 0.00 176.83 177.22 3kr4 h VAL 344 N 0.56 1.23 -0.00 2.27 2.07 -1.44 -2.94 116.25 118.01 3kr4 h VAL 344 Ca 0.10 -0.76 0.00 0.00 0.82 0.00 0.00 66.70 66.87 3kr4 h VAL 344 Cb 0.51 0.70 0.00 0.00 -1.52 0.00 0.00 31.29 30.98 3kr4 h VAL 344 CO 0.03 0.28 -0.01 0.61 0.02 0.00 0.00 177.57 178.50 3kr4 n GLY 345 N -0.73 -1.24 0.33 2.17 0.00 -1.11 -4.28 105.19 100.33 3kr4 n GLY 345 Ca 0.02 -0.16 0.12 0.00 0.00 0.00 0.00 46.02 46.00 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 0.04 0.62 -0.00 1.61 1.57 -1.24 -1.22 116.57 117.95 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 0.27 -0.14 0.00 0.00 0.08 0.00 0.00 32.23 32.44 3kr4 h LYS 346 CO 0.00 0.41 -0.00 0.41 -0.57 0.00 0.00 179.45 179.70 3kr4 n GLY 347 N -1.33 -0.92 3.87 3.86 0.00 -1.24 -4.48 105.19 104.96 3kr4 n GLY 347 Ca 0.22 -0.22 -0.33 0.00 0.00 0.00 0.00 46.02 45.68 3kr4 n GLY 347 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 3kr4 s SER 348 N -2.04 6.68 0.30 1.61 0.15 -0.46 -4.58 113.70 115.36 3kr4 s SER 348 Ca 0.46 0.95 0.26 0.00 0.70 0.00 0.00 55.95 58.31 3kr4 s SER 348 Cb 0.22 -2.24 0.94 0.00 -1.71 0.00 0.00 66.02 63.23 3kr4 s SER 348 CO 0.37 -0.01 1.76 0.00 1.20 0.00 0.00 173.24 176.57 3kr4 h MET 349 N 2.90 0.00 -5.29 5.44 -0.00 -1.90 -3.44 114.93 112.64 3kr4 h MET 349 Ca -0.47 0.00 -0.61 0.00 -0.00 0.00 0.00 59.70 58.62 3kr4 h MET 349 Cb 1.18 0.00 -0.13 0.00 -0.00 0.00 0.00 31.60 32.65 3kr4 h MET 349 CO 0.68 0.00 -0.30 0.71 -0.00 0.00 0.00 176.91 178.00 3kr4 s TYR 350 N -3.29 3.34 0.43 -0.10 1.51 -1.26 -4.91 117.35 113.08 3kr4 s TYR 350 Ca 0.06 0.47 -0.25 0.00 -1.01 0.00 0.00 57.07 56.34 3kr4 s TYR 350 Cb 0.10 -2.45 -0.08 0.00 -0.11 0.00 0.00 41.96 39.42 3kr4 s TYR 350 CO 0.49 -0.01 1.34 -2.14 -1.11 0.00 0.00 175.55 174.12 3kr4 s PRO 351 N 1.31 3.79 0.45 -1.71 0.02 -1.26 -4.82 135.00 132.77 3kr4 s PRO 351 Ca 0.15 2.23 -0.24 0.00 0.02 0.00 0.00 61.00 63.16 3kr4 s PRO 351 Cb -0.14 -2.66 -0.09 0.00 0.02 0.00 0.00 34.50 31.62 3kr4 s PRO 351 CO 0.07 -0.66 1.08 0.09 -0.33 0.00 0.00 177.00 177.25 3kr4 n ASN 352 N -0.11 1.56 -3.69 2.53 4.13 -1.26 -4.49 115.26 113.93 3kr4 n ASN 352 Ca 0.05 1.02 -0.19 0.00 1.68 0.00 0.00 54.58 57.14 3kr4 n ASN 352 Cb 0.43 -1.40 -0.18 0.00 -1.54 0.00 0.00 39.78 37.10 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 -2.18 -0.05 -0.27 3.52 -0.14 -0.98 -4.09 119.74 115.55 3kr4 s LYS 353 Ca 0.64 0.34 -0.10 0.00 -1.36 0.00 0.00 55.97 55.49 3kr4 s LYS 353 Cb -0.52 -0.48 -0.04 0.00 -1.68 0.00 0.00 37.83 35.11 3kr4 s LYS 353 CO 0.56 -0.30 0.15 0.12 -0.76 0.00 0.00 175.35 175.12 3kr4 s PHE 354 N 1.97 3.18 -0.08 3.18 2.19 -0.20 -1.56 117.98 126.66 3kr4 s PHE 354 Ca 0.02 -0.04 -0.22 0.00 0.33 0.00 0.00 56.93 57.02 3kr4 s PHE 354 Cb -0.12 -2.33 -0.04 0.00 -1.31 0.00 0.00 43.02 39.22 3kr4 s PHE 354 CO -0.03 -0.21 0.64 0.42 1.83 0.00 0.00 175.22 177.86 3kr4 s ILE 355 N 1.70 5.08 -0.27 3.12 1.01 0.12 -0.82 121.20 131.14 3kr4 s ILE 355 Ca 0.07 1.31 -0.03 0.00 0.00 0.00 0.00 60.65 61.99 3kr4 s ILE 355 Cb -0.16 -3.98 0.09 0.00 0.01 0.00 0.00 42.46 38.43 3kr4 s ILE 355 CO 0.09 0.28 0.11 -2.28 0.00 0.00 0.00 174.94 173.13 3kr4 s HIS 356 N 0.71 0.67 0.13 3.97 2.46 -0.26 -1.69 115.29 121.29 3kr4 s HIS 356 Ca 0.34 -0.99 0.03 0.00 0.47 0.00 0.00 55.06 54.91 3kr4 s HIS 356 Cb -0.17 -1.06 -0.04 0.00 -0.13 0.00 0.00 32.58 31.18 3kr4 s HIS 356 CO 0.16 -0.78 0.24 -0.51 -2.47 0.00 0.00 174.74 171.38 3kr4 s LEU 357 N 1.98 4.22 -0.03 8.88 1.02 0.21 -1.30 118.68 133.65 3kr4 s LEU 357 Ca 0.07 0.12 -0.01 0.00 0.02 0.00 0.00 54.13 54.34 3kr4 s LEU 357 Cb -0.16 -2.81 0.03 0.00 0.02 0.00 0.00 46.19 43.27 3kr4 s LEU 357 CO -0.28 0.08 0.03 -0.89 0.02 0.00 0.00 176.35 175.31 3kr4 s THR 358 N -1.69 0.01 -0.14 5.49 2.01 -0.25 0.07 115.64 121.13 3kr4 s THR 358 Ca 0.34 0.24 -0.07 0.00 0.31 0.00 0.00 61.69 62.51 3kr4 s THR 358 Cb -0.11 -0.17 -0.04 0.00 0.01 0.00 0.00 72.50 72.19 3kr4 s THR 358 CO 0.27 0.14 0.12 -0.47 -0.69 0.00 0.00 174.62 173.99 3kr4 s TYR 359 N 1.42 3.48 -0.03 4.92 5.04 -0.15 -2.45 117.35 129.58 3kr4 s TYR 359 Ca -0.04 0.41 0.01 0.00 -2.44 0.00 0.00 57.07 55.00 3kr4 s TYR 359 Cb -0.13 -1.99 0.02 0.00 0.35 0.00 0.00 41.96 40.21 3kr4 s TYR 359 CO -0.03 0.55 -0.01 0.21 -1.34 0.00 0.00 175.55 174.93 3kr4 s LYS 360 N -0.55 0.39 0.49 4.97 2.20 -1.26 -0.42 119.74 125.56 3kr4 s LYS 360 Ca 0.12 0.01 -0.23 0.00 -0.36 0.00 0.00 55.97 55.52 3kr4 s LYS 360 Cb -0.12 -0.51 -0.07 0.00 -1.51 0.00 0.00 37.83 35.63 3kr4 s LYS 360 CO 0.02 -0.09 1.25 -1.12 -0.36 0.00 0.00 175.35 175.05 3kr4 s SER 361 N 0.82 5.84 0.64 1.43 0.01 0.08 -4.97 113.70 117.55 3kr4 s SER 361 Ca -0.09 2.52 -0.18 0.00 1.31 0.00 0.00 55.95 59.51 3kr4 s SER 361 Cb -0.12 -2.62 -0.02 0.00 0.21 0.00 0.00 66.02 63.47 3kr4 s SER 361 CO -0.01 -1.16 1.23 2.29 0.41 0.00 0.00 173.24 176.00 3kr4 n LYS 362 N -0.63 1.07 0.00 12.44 0.00 -1.26 -4.75 118.16 125.02 3kr4 n LYS 362 Ca 0.08 0.42 0.00 0.00 -0.00 0.00 0.00 58.31 58.81 3kr4 n LYS 362 Cb 0.46 -2.47 0.00 0.00 -0.00 0.00 0.00 35.03 33.03 3kr4 n LYS 362 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.40 177.81 3kr4 n GLY 363 N 0.99 -0.74 3.73 2.58 0.00 -1.26 -4.60 105.19 105.89 3kr4 n GLY 363 Ca 0.16 -1.25 -0.41 0.00 0.00 0.00 0.00 46.02 44.52 3kr4 n GLY 363 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 3kr4 s ASP 364 N -4.00 7.44 -0.14 1.61 1.01 -1.26 -4.98 116.67 116.35 3kr4 s ASP 364 Ca 0.00 1.73 -0.16 0.00 0.71 0.00 0.00 52.55 54.83 3kr4 s ASP 364 Cb 0.00 -2.57 -0.04 0.00 1.01 0.00 0.00 42.92 41.32 3kr4 s ASP 364 CO 0.00 -0.08 0.38 0.54 0.21 0.00 0.00 175.17 176.22 3kr4 s VAL 365 N 0.11 5.25 -0.45 -1.27 0.11 -1.26 -3.96 120.40 118.93 3kr4 s VAL 365 Ca 0.46 0.74 0.11 0.00 -2.93 0.00 0.00 61.98 60.36 3kr4 s VAL 365 Cb -0.23 -3.72 -0.13 0.00 -1.53 0.00 0.00 36.38 30.78 3kr4 s VAL 365 CO 0.29 0.36 0.44 0.29 -3.33 0.00 0.00 175.10 173.15 3kr4 n LYS 366 N 3.63 2.92 -3.75 1.54 5.02 0.41 -4.97 118.16 122.97 3kr4 n LYS 366 Ca -0.10 -0.01 -0.12 0.00 -2.02 0.00 0.00 58.31 56.06 3kr4 n LYS 366 Cb 0.52 -1.06 -0.12 0.00 -0.02 0.00 0.00 35.03 34.35 3kr4 n LYS 366 CO 0.00 0.00 0.00 0.15 -0.52 0.00 0.00 177.40 177.03 3kr4 s LYS 367 N -2.15 0.28 -0.07 1.97 -0.14 -0.91 -5.04 119.74 113.67 3kr4 s LYS 367 Ca 0.03 0.49 0.03 0.00 -1.36 0.00 0.00 55.97 55.17 3kr4 s LYS 367 Cb 0.08 0.01 0.01 0.00 -1.68 0.00 0.00 37.83 36.25 3kr4 s LYS 367 CO 0.46 -0.11 -0.17 0.15 -0.76 0.00 0.00 175.35 174.92 3kr4 s LYS 368 N 0.78 2.17 -0.01 1.68 1.02 -1.26 -0.95 119.74 123.17 3kr4 s LYS 368 Ca -0.05 -0.61 0.01 0.00 0.02 0.00 0.00 55.97 55.34 3kr4 s LYS 368 Cb -0.06 -1.74 0.01 0.00 -0.52 0.00 0.00 37.83 35.52 3kr4 s LYS 368 CO -0.05 0.12 -0.02 0.42 -0.92 0.00 0.00 175.35 174.90 3kr4 s ILE 369 N 0.43 0.25 -0.14 2.17 1.01 -0.54 0.20 121.20 124.58 3kr4 s ILE 369 Ca -0.14 -0.07 -0.02 0.00 0.00 0.00 0.00 60.65 60.42 3kr4 s ILE 369 Cb -0.16 -0.25 -0.02 0.00 0.01 0.00 0.00 42.46 42.03 3kr4 s ILE 369 CO 0.05 0.10 -0.06 0.00 0.00 0.00 0.00 174.94 175.03 3kr4 s ALA 370 N 0.30 2.91 -0.18 9.38 0.00 0.07 -0.92 121.76 133.31 3kr4 s ALA 370 Ca -0.03 -0.84 -0.01 0.00 0.00 0.00 0.00 51.96 51.08 3kr4 s ALA 370 Cb -0.06 -1.43 -0.00 0.00 0.00 0.00 0.00 23.12 21.63 3kr4 s ALA 370 CO -0.01 0.27 -0.11 -0.51 0.00 0.00 0.00 175.76 175.40 3kr4 s LEU 371 N 0.20 2.62 -0.13 0.00 1.43 0.47 -1.22 118.68 122.05 3kr4 s LEU 371 Ca -0.04 -0.44 0.02 0.00 -1.03 0.00 0.00 54.13 52.64 3kr4 s LEU 371 Cb -0.14 -1.63 0.01 0.00 0.03 0.00 0.00 46.19 44.46 3kr4 s LEU 371 CO 0.03 0.04 -0.21 -0.69 0.23 0.00 0.00 176.35 175.76 3kr4 s VAL 372 N 1.07 2.17 -0.08 -1.59 1.01 0.21 -0.70 120.40 122.50 3kr4 s VAL 372 Ca -0.00 -0.95 0.03 0.00 0.00 0.00 0.00 61.98 61.06 3kr4 s VAL 372 Cb -0.15 -1.87 -0.02 0.00 0.00 0.00 0.00 36.38 34.35 3kr4 s VAL 372 CO -0.03 0.55 -0.17 -0.83 0.00 0.00 0.00 175.10 174.62 3kr4 s GLY 373 N 0.68 1.46 0.18 4.51 0.00 -0.31 -0.68 107.32 113.17 3kr4 s GLY 373 Ca -0.10 -0.97 -0.31 0.00 0.00 0.00 0.00 44.72 43.34 3kr4 s GLY 373 CO 0.01 -0.54 1.57 1.25 0.00 0.00 0.00 173.10 175.39 3kr4 s LYS 374 N -0.21 4.21 -0.46 2.90 2.20 -0.59 -4.20 119.74 123.58 3kr4 s LYS 374 Ca -0.01 2.39 0.08 0.00 -0.36 0.00 0.00 55.97 58.08 3kr4 s LYS 374 Cb -0.13 -3.13 0.39 0.00 -1.51 0.00 0.00 37.83 33.44 3kr4 s LYS 374 CO 0.03 -0.60 0.97 0.41 -0.36 0.00 0.00 175.35 175.80 3kr4 n GLY 375 N 3.53 4.87 3.62 5.54 0.00 -1.26 -0.85 105.19 120.64 3kr4 n GLY 375 Ca 0.13 -2.40 -0.39 0.00 0.00 0.00 0.00 46.02 43.35 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 -4.33 5.14 -0.33 -0.61 -1.09 -0.71 -2.08 121.20 117.20 3kr4 s ILE 376 Ca 0.44 0.70 0.22 0.00 -2.23 0.00 0.00 60.65 59.78 3kr4 s ILE 376 Cb 0.36 -3.75 0.16 0.00 -1.58 0.00 0.00 42.46 37.65 3kr4 s ILE 376 CO -0.12 0.15 1.33 0.71 -1.23 0.00 0.00 174.94 175.78 3kr4 h THR 377 N 5.33 0.06 -2.21 2.92 1.35 -1.51 -0.75 112.91 118.10 3kr4 h THR 377 Ca -0.31 -1.09 -0.01 0.00 -0.55 0.00 0.00 66.41 64.45 3kr4 h THR 377 Cb 1.15 1.80 -0.23 0.00 -1.73 0.00 0.00 68.15 69.15 3kr4 h THR 377 CO 0.68 0.03 -0.12 0.12 -0.25 0.00 0.00 175.52 175.98 3kr4 s PHE 378 N -3.26 -0.99 -0.44 4.73 5.36 -1.26 -4.39 117.98 117.74 3kr4 s PHE 378 Ca 0.03 1.91 -0.07 0.00 -0.96 0.00 0.00 56.93 57.84 3kr4 s PHE 378 Cb 0.07 0.55 0.11 0.00 -0.34 0.00 0.00 43.02 43.41 3kr4 s PHE 378 CO 0.73 -0.51 0.28 0.34 -1.46 0.00 0.00 175.22 174.61 3kr4 s ASP 379 N 1.93 5.55 0.13 6.13 2.15 -1.19 -1.26 116.67 130.10 3kr4 s ASP 379 Ca -0.08 -1.85 0.26 0.00 0.43 0.00 0.00 52.55 51.31 3kr4 s ASP 379 Cb -0.08 -1.95 0.75 0.00 -0.30 0.00 0.00 42.92 41.34 3kr4 s ASP 379 CO -0.17 -0.62 1.66 -1.54 -0.17 0.00 0.00 175.17 174.34 3kr4 n SER 380 N 4.82 0.60 0.00 -0.34 3.41 -0.68 -4.80 113.62 116.63 3kr4 n SER 380 Ca -0.07 0.38 0.00 0.00 -0.26 0.00 0.00 58.87 58.92 3kr4 n SER 380 Cb 0.41 -0.41 0.00 0.00 -0.26 0.00 0.00 64.21 63.95 3kr4 n SER 380 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 3kr4 n GLY 381 N 1.37 2.67 7.00 5.00 0.00 -1.26 -0.95 105.19 119.02 3kr4 n GLY 381 Ca 0.05 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.07 3kr4 n GLY 381 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3kr4 n GLY 382 N -2.00 -0.54 0.26 -0.02 0.00 -1.26 -1.95 105.19 99.68 3kr4 n GLY 382 Ca 0.00 -1.11 0.10 0.00 0.00 0.00 0.00 46.02 45.01 3kr4 n GLY 382 CO 0.00 0.00 0.00 -0.97 0.00 0.00 0.00 173.32 172.35 3kr4 h TYR 383 N 0.00 0.00 0.00 1.61 0.05 -1.84 -1.94 116.97 114.85 3kr4 h TYR 383 Ca 0.00 0.00 -0.64 0.00 0.05 0.00 0.00 58.73 58.14 3kr4 h TYR 383 Cb 0.00 0.00 0.00 0.00 1.01 0.00 0.00 36.73 37.74 3kr4 h TYR 383 CO 0.00 0.09 3.11 0.09 -1.05 0.00 0.00 178.16 180.40 3kr4 n ASN 384 N -4.09 5.12 -4.77 3.88 4.13 -1.22 -4.98 115.26 113.33 3kr4 n ASN 384 Ca -0.03 -2.66 -0.40 0.00 1.68 0.00 0.00 54.58 53.17 3kr4 n ASN 384 Cb 0.17 -1.45 -0.00 0.00 -1.54 0.00 0.00 39.78 36.96 3kr4 n ASN 384 CO 0.00 0.00 0.00 -0.22 0.28 0.00 0.00 177.26 177.32 3kr4 s LEU 385 N 1.16 4.23 -1.17 3.41 2.96 -0.73 -4.48 118.68 124.06 3kr4 s LEU 385 Ca 0.54 2.76 -0.21 0.00 -0.22 0.00 0.00 54.13 57.00 3kr4 s LEU 385 Cb 0.15 -3.85 -0.06 0.00 0.50 0.00 0.00 46.19 42.93 3kr4 s LEU 385 CO -0.04 -0.88 1.90 0.29 -1.32 0.00 0.00 176.35 176.31 3kr4 n LYS 386 N 0.19 1.97 0.00 1.98 5.02 -0.13 -4.44 118.16 122.76 3kr4 n LYS 386 Ca 0.03 -2.58 0.05 0.00 -2.02 0.00 0.00 58.31 53.79 3kr4 n LYS 386 Cb 0.42 -3.58 -0.02 0.00 -0.02 0.00 0.00 35.03 31.83 3kr4 n LYS 386 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 3kr4 n ALA 387 N 12.09 3.02 -1.79 7.82 0.00 -1.26 -4.60 120.51 135.80 3kr4 n ALA 387 Ca 0.47 -0.37 -0.36 0.00 0.00 0.00 0.00 53.44 53.18 3kr4 n ALA 387 Cb 0.45 -0.36 -0.06 0.00 0.00 0.00 0.00 19.45 19.49 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 -1.61 3.16 -0.20 0.00 0.00 -1.26 -4.97 121.76 116.89 3kr4 s ALA 388 Ca 0.06 0.51 -0.40 0.00 0.00 0.00 0.00 51.96 52.13 3kr4 s ALA 388 Cb 0.08 -3.18 -0.17 0.00 0.00 0.00 0.00 23.12 19.85 3kr4 s ALA 388 CO 0.32 0.14 1.57 -2.30 0.00 0.00 0.00 175.76 175.48 3kr4 n PRO 389 N 0.26 0.90 -0.45 0.00 -0.02 -1.26 -1.01 135.00 133.41 3kr4 n PRO 389 Ca 0.03 0.33 0.00 0.00 -2.02 0.00 0.00 63.50 61.84 3kr4 n PRO 389 Cb 0.51 -1.96 0.00 0.00 -0.02 0.00 0.00 33.50 32.03 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 3.54 1.06 0.02 -1.23 0.00 -1.26 -4.90 105.19 102.42 3kr4 n GLY 390 Ca 0.25 0.00 0.11 0.00 0.00 0.00 0.00 46.02 46.38 3kr4 n GLY 390 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 3kr4 n SER 391 N 0.00 0.14 -3.66 1.61 3.41 -0.18 -4.94 113.62 110.00 3kr4 n SER 391 Ca 0.00 0.52 -0.24 0.00 -0.26 0.00 0.00 58.87 58.89 3kr4 n SER 391 Cb 0.00 -0.56 0.06 0.00 -0.26 0.00 0.00 64.21 63.46 3kr4 n SER 391 CO 0.00 0.00 0.00 0.23 -0.16 0.00 0.00 175.04 175.11 3kr4 n MET 392 N -1.64 -6.82 -0.21 4.33 2.81 -1.26 -4.88 117.12 109.46 3kr4 n MET 392 Ca 0.05 0.75 0.17 0.00 -1.81 0.00 0.00 57.70 56.87 3kr4 n MET 392 Cb 0.27 -5.71 0.50 0.00 -0.71 0.00 0.00 33.22 27.57 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 -2.32 0.74 0.00 2.02 2.10 -1.92 -0.64 117.51 117.49 3kr4 h ILE 393 Ca -0.58 -0.15 0.00 0.00 1.08 0.00 0.00 64.86 65.21 3kr4 h ILE 393 Cb 1.36 0.28 0.00 0.00 -1.09 0.00 0.00 36.82 37.37 3kr4 h ILE 393 CO 0.58 0.08 0.00 -2.24 -1.08 0.00 0.00 178.15 175.48 3kr4 h ASP 394 N 0.43 0.00 0.29 2.19 2.03 -1.95 -1.87 116.42 117.53 3kr4 h ASP 394 Ca 0.42 0.00 0.00 0.00 -0.73 0.00 0.00 57.03 56.72 3kr4 h ASP 394 Cb 1.00 0.00 0.00 0.00 -0.83 0.00 0.00 39.33 39.50 3kr4 h ASP 394 CO -0.15 0.00 -0.53 -0.11 -1.03 0.00 0.00 179.24 177.43 3kr4 n LEU 395 N -2.55 0.88 0.00 0.15 7.94 -0.25 -4.62 117.00 118.55 3kr4 n LEU 395 Ca -0.00 -0.24 0.10 0.00 -1.11 0.00 0.00 56.01 54.76 3kr4 n LEU 395 Cb 0.15 -0.14 0.55 0.00 0.53 0.00 0.00 43.42 44.51 3kr4 n LEU 395 CO 0.18 0.19 0.78 0.23 -1.11 0.00 0.00 177.39 177.66 3kr4 n MET 396 N -1.13 0.51 0.29 1.96 2.81 -0.70 -1.44 117.12 119.41 3kr4 n MET 396 Ca 0.07 0.03 0.16 0.00 -1.81 0.00 0.00 57.70 56.16 3kr4 n MET 396 Cb 0.35 -1.50 0.86 0.00 -0.71 0.00 0.00 33.22 32.23 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 -0.24 0.03 2.10 -1.82 -2.85 116.57 113.79 3kr4 h LYS 397 Ca 0.00 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 58.65 3kr4 h LYS 397 Cb 0.05 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 31.38 3kr4 h LYS 397 CO 0.00 0.00 0.00 1.97 -2.00 0.00 0.00 179.45 179.42 3kr4 n PHE 398 N -2.74 0.32 1.82 0.07 -0.00 -0.52 -4.14 117.46 112.26 3kr4 n PHE 398 Ca -0.02 -0.16 0.10 0.00 -0.00 0.00 0.00 57.45 57.37 3kr4 n PHE 398 Cb 0.20 0.00 0.59 0.00 -0.00 0.00 0.00 39.48 40.28 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 0.39 0.00 -1.06 5.98 2.03 -1.08 -1.15 116.55 121.66 3kr4 n ASP 399 Ca 0.14 -1.19 0.08 0.00 0.52 0.00 0.00 54.79 54.34 3kr4 n ASP 399 Cb 0.31 0.00 0.27 0.00 -0.72 0.00 0.00 41.12 40.98 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 -0.84 3.26 -0.19 -0.67 0.00 -0.29 -1.74 117.12 116.65 3kr4 n MET 400 Ca 0.15 -2.66 0.19 0.00 0.00 0.00 0.00 57.70 55.38 3kr4 n MET 400 Cb 0.07 -1.73 0.56 0.00 0.00 0.00 0.00 33.22 32.11 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 2.56 0.31 -0.17 3.17 0.02 -1.32 0.94 113.55 119.06 3kr4 h SER 401 Ca 0.00 0.03 -0.16 0.00 -0.84 0.00 0.00 61.79 60.82 3kr4 h SER 401 Cb 1.29 -0.03 0.00 0.00 0.14 0.00 0.00 62.40 63.81 3kr4 h SER 401 CO 0.19 0.14 -0.52 1.23 -1.14 0.00 0.00 176.83 176.72 3kr4 h GLY 402 N 0.31 0.72 1.06 -3.77 0.00 -1.79 -1.00 103.07 98.60 3kr4 h GLY 402 Ca 0.41 -0.93 -0.05 0.00 0.00 0.00 0.00 47.33 46.77 3kr4 h GLY 402 CO -0.12 0.83 0.32 0.00 0.00 0.00 0.00 176.54 177.57 3kr4 h ALA 404 N 1.18 1.29 -0.35 0.00 0.00 -0.69 -0.47 119.26 120.22 3kr4 h ALA 404 Ca 0.27 -0.26 -0.14 0.00 0.00 0.00 0.00 54.91 54.77 3kr4 h ALA 404 Cb 0.22 -0.13 -0.01 0.00 0.00 0.00 0.00 17.79 17.87 3kr4 h ALA 404 CO -0.02 0.47 -0.36 0.00 0.00 0.00 0.00 179.25 179.34 3kr4 h ALA 405 N 1.45 0.70 -0.44 0.00 0.00 -0.93 -0.39 119.26 119.65 3kr4 h ALA 405 Ca 0.08 -0.44 -0.11 0.00 0.00 0.00 0.00 54.91 54.44 3kr4 h ALA 405 Cb 0.48 -0.12 -0.01 0.00 0.00 0.00 0.00 17.79 18.13 3kr4 h ALA 405 CO 0.03 0.66 -0.16 0.28 0.00 0.00 0.00 179.25 180.06 3kr4 h VAL 406 N 0.67 1.27 -0.42 0.00 2.07 -1.12 -0.42 116.25 118.30 3kr4 h VAL 406 Ca 0.06 -1.30 -0.07 0.00 0.82 0.00 0.00 66.70 66.22 3kr4 h VAL 406 Cb 0.92 1.18 -0.01 0.00 -1.52 0.00 0.00 31.29 31.85 3kr4 h VAL 406 CO 0.08 0.44 -0.01 -0.07 0.02 0.00 0.00 177.57 178.04 3kr4 h LEU 407 N 0.72 0.73 -1.02 2.57 3.38 -0.99 -0.76 115.31 119.95 3kr4 h LEU 407 Ca 0.11 -0.31 0.06 0.00 0.09 0.00 0.00 57.88 57.82 3kr4 h LEU 407 Cb 0.72 -0.20 -0.06 0.00 0.09 0.00 0.00 40.66 41.20 3kr4 h LEU 407 CO 0.05 0.87 0.65 1.23 0.09 0.00 0.00 178.44 181.33 3kr4 h GLY 408 N 0.58 1.51 0.93 0.83 0.00 -0.96 -1.25 103.07 104.71 3kr4 h GLY 408 Ca 0.12 -0.48 -0.02 0.00 0.00 0.00 0.00 47.33 46.95 3kr4 h GLY 408 CO 0.02 0.36 0.14 0.00 0.00 0.00 0.00 176.54 177.07 3kr4 h ALA 410 N 0.99 1.63 -0.17 0.00 0.00 -0.39 0.11 119.26 121.42 3kr4 h ALA 410 Ca 0.12 0.05 -0.01 0.00 0.00 0.00 0.00 54.91 55.06 3kr4 h ALA 410 Cb 0.18 -0.14 -0.01 0.00 0.00 0.00 0.00 17.79 17.82 3kr4 h ALA 410 CO -0.01 0.07 0.05 -0.92 0.00 0.00 0.00 179.25 178.44 3kr4 h TYR 411 N 0.86 0.27 -0.09 0.00 3.20 -0.63 0.38 116.97 120.97 3kr4 h TYR 411 Ca 0.53 -0.03 -0.01 0.00 3.14 0.00 0.00 58.73 62.37 3kr4 h TYR 411 Cb 0.71 -0.08 -0.00 0.00 1.54 0.00 0.00 36.73 38.90 3kr4 h TYR 411 CO -0.00 0.38 0.04 0.00 -1.64 0.00 0.00 178.16 176.93 3kr4 h VAL 413 N -0.01 1.25 -0.12 0.00 2.07 -0.77 -0.55 116.25 118.12 3kr4 h VAL 413 Ca 0.03 -0.89 0.00 0.00 0.82 0.00 0.00 66.70 66.66 3kr4 h VAL 413 Cb 0.17 0.88 -0.01 0.00 -1.52 0.00 0.00 31.29 30.81 3kr4 h VAL 413 CO -0.00 0.32 0.08 1.23 0.02 0.00 0.00 177.57 179.21 3kr4 h GLY 414 N 0.68 0.15 0.29 2.17 0.00 -0.18 0.44 103.07 106.63 3kr4 h GLY 414 Ca 0.15 -0.06 -0.20 0.00 0.00 0.00 0.00 47.33 47.23 3kr4 h GLY 414 CO 0.01 0.06 -1.01 -0.84 0.00 0.00 0.00 176.54 174.75 3kr4 h THR 415 N 0.15 1.21 0.00 4.70 2.02 -0.90 -3.36 112.91 116.72 3kr4 h THR 415 Ca 0.04 -2.34 -0.05 0.00 0.77 0.00 0.00 66.41 64.83 3kr4 h THR 415 Cb -0.00 2.77 -0.01 0.00 -1.74 0.00 0.00 68.15 69.17 3kr4 h THR 415 CO -0.01 0.58 -0.35 -0.07 0.37 0.00 0.00 175.52 176.04 3kr4 h LEU 416 N -0.65 0.00 -2.96 2.58 3.38 -1.14 -3.49 115.31 113.03 3kr4 h LEU 416 Ca -0.24 0.00 -0.36 0.00 0.09 0.00 0.00 57.88 57.38 3kr4 h LEU 416 Cb 1.46 0.00 0.12 0.00 0.09 0.00 0.00 40.66 42.33 3kr4 h LEU 416 CO -0.02 0.23 -0.87 0.29 0.09 0.00 0.00 178.44 178.16 3kr4 n LYS 417 N -3.11 -1.54 -1.32 1.13 5.02 0.14 -4.93 118.16 113.55 3kr4 n LYS 417 Ca 0.02 0.64 -0.33 0.00 -2.02 0.00 0.00 58.31 56.63 3kr4 n LYS 417 Cb 0.63 -4.68 0.10 0.00 -0.02 0.00 0.00 35.03 31.06 3kr4 n LYS 417 CO 0.00 0.00 0.00 -1.25 -0.52 0.00 0.00 177.40 175.63 3kr4 s PRO 418 N -5.31 2.06 0.45 1.97 0.04 -1.26 -5.00 135.00 127.94 3kr4 s PRO 418 Ca 0.44 1.56 -0.06 0.00 0.04 0.00 0.00 61.00 62.98 3kr4 s PRO 418 Cb -0.12 -1.84 -0.04 0.00 0.04 0.00 0.00 34.50 32.53 3kr4 s PRO 418 CO 0.82 -1.86 0.76 -1.21 0.04 0.00 0.00 177.00 175.55 3kr4 s GLU 419 N -4.23 3.60 0.00 4.56 2.02 -1.26 -4.50 118.70 118.89 3kr4 s GLU 419 Ca 0.70 0.24 0.00 0.00 0.02 0.00 0.00 54.97 55.93 3kr4 s GLU 419 Cb -0.24 -2.40 0.00 0.00 0.10 0.00 0.00 34.13 31.58 3kr4 s GLU 419 CO 0.49 -0.13 0.00 0.09 0.02 0.00 0.00 175.26 175.72 3kr4 n ASN 420 N -1.94 -2.21 -4.34 -0.19 3.02 -1.25 -4.57 115.26 103.78 3kr4 n ASN 420 Ca 0.01 0.00 -0.20 0.00 -0.03 0.00 0.00 54.58 54.35 3kr4 n ASN 420 Cb 0.55 -0.85 -0.11 0.00 -0.61 0.00 0.00 39.78 38.76 3kr4 n ASN 420 CO 0.00 0.00 0.00 0.68 -2.62 0.00 0.00 177.26 175.32 3kr4 s VAL 421 N -2.43 1.81 -0.07 2.41 -7.23 -1.26 -0.44 120.40 113.19 3kr4 s VAL 421 Ca 0.00 -2.05 0.01 0.00 -1.81 0.00 0.00 61.98 58.13 3kr4 s VAL 421 Cb 0.00 -1.93 0.02 0.00 0.56 0.00 0.00 36.38 35.03 3kr4 s VAL 421 CO 0.00 -0.43 -0.07 -0.70 -0.31 0.00 0.00 175.10 173.59 3kr4 s GLU 422 N -3.16 1.23 -0.08 4.82 2.12 -0.12 -0.74 118.70 122.77 3kr4 s GLU 422 Ca 0.19 -0.22 0.04 0.00 0.36 0.00 0.00 54.97 55.34 3kr4 s GLU 422 Cb -0.04 -1.18 -0.00 0.00 0.26 0.00 0.00 34.13 33.17 3kr4 s GLU 422 CO 0.07 -0.10 -0.21 0.42 -0.54 0.00 0.00 175.26 174.90 3kr4 s ILE 423 N 1.08 1.83 -0.21 -3.70 -1.09 0.44 -1.46 121.20 118.08 3kr4 s ILE 423 Ca -0.08 -0.90 -0.05 0.00 -2.23 0.00 0.00 60.65 57.38 3kr4 s ILE 423 Cb -0.14 -1.58 -0.02 0.00 -1.58 0.00 0.00 42.46 39.13 3kr4 s ILE 423 CO -0.01 0.51 0.01 -1.00 -1.23 0.00 0.00 174.94 173.22 3kr4 s HIS 424 N 0.25 3.04 -0.28 3.97 3.76 -0.10 -0.98 115.29 124.96 3kr4 s HIS 424 Ca -0.13 -0.51 -0.09 0.00 -0.15 0.00 0.00 55.06 54.18 3kr4 s HIS 424 Cb -0.16 -2.12 -0.02 0.00 1.11 0.00 0.00 32.58 31.39 3kr4 s HIS 424 CO 0.06 -0.31 0.12 -0.06 -0.85 0.00 0.00 174.74 173.70 3kr4 s PHE 425 N 1.20 3.14 -0.01 1.40 0.08 0.11 -0.40 117.98 123.51 3kr4 s PHE 425 Ca 0.03 -0.45 0.05 0.00 0.12 0.00 0.00 56.93 56.67 3kr4 s PHE 425 Cb -0.15 -2.30 -0.01 0.00 -0.57 0.00 0.00 43.02 39.99 3kr4 s PHE 425 CO 0.01 -0.39 -0.15 -0.51 -0.10 0.00 0.00 175.22 174.09 3kr4 s LEU 426 N 1.62 2.03 -0.19 -0.37 1.43 0.13 -0.62 118.68 122.71 3kr4 s LEU 426 Ca 0.06 -0.27 -0.10 0.00 -1.03 0.00 0.00 54.13 52.78 3kr4 s LEU 426 Cb -0.16 -0.75 0.07 0.00 0.03 0.00 0.00 46.19 45.38 3kr4 s LEU 426 CO 0.05 0.17 0.46 -0.55 0.23 0.00 0.00 176.35 176.72 3kr4 s SER 427 N -0.38 -0.57 -0.79 2.29 0.15 -0.68 -1.16 113.70 112.55 3kr4 s SER 427 Ca 0.05 1.02 -0.23 0.00 0.70 0.00 0.00 55.95 57.50 3kr4 s SER 427 Cb -0.06 0.96 0.07 0.00 -1.71 0.00 0.00 66.02 65.28 3kr4 s SER 427 CO -0.00 -0.21 1.15 0.00 1.20 0.00 0.00 173.24 175.38 3kr4 s ALA 428 N 1.58 3.02 -0.05 5.45 0.00 -1.26 -0.70 121.76 129.80 3kr4 s ALA 428 Ca -0.09 -2.00 -0.18 0.00 0.00 0.00 0.00 51.96 49.70 3kr4 s ALA 428 Cb -0.08 -4.10 -0.05 0.00 0.00 0.00 0.00 23.12 18.89 3kr4 s ALA 428 CO -0.14 -3.07 0.48 0.08 0.00 0.00 0.00 175.76 173.11 3kr4 s VAL 429 N 4.29 5.06 0.24 0.00 1.01 -0.60 -4.03 120.40 126.37 3kr4 s VAL 429 Ca 0.31 0.98 -0.12 0.00 0.00 0.00 0.00 61.98 63.15 3kr4 s VAL 429 Cb -0.10 -3.81 0.05 0.00 0.00 0.00 0.00 36.38 32.52 3kr4 s VAL 429 CO 0.04 0.43 0.62 0.00 0.00 0.00 0.00 175.10 176.19 3kr4 s GLU 431 N -2.06 1.18 -0.55 0.00 2.12 -1.26 -1.40 118.70 116.72 3kr4 s GLU 431 Ca 0.13 -0.28 -0.17 0.00 0.36 0.00 0.00 54.97 55.02 3kr4 s GLU 431 Cb -0.03 -1.05 0.12 0.00 0.26 0.00 0.00 34.13 33.43 3kr4 s GLU 431 CO 0.07 0.02 0.55 1.21 -0.54 0.00 0.00 175.26 176.57 3kr4 s ASN 432 N 0.60 6.19 0.32 -1.70 2.47 -0.39 -4.40 114.94 118.03 3kr4 s ASN 432 Ca -0.10 -1.70 0.06 0.00 0.42 0.00 0.00 52.86 51.54 3kr4 s ASN 432 Cb -0.13 -2.23 -0.06 0.00 -1.45 0.00 0.00 41.25 37.37 3kr4 s ASN 432 CO 0.02 -0.93 -0.00 -0.04 -3.72 0.00 0.00 177.10 172.42 3kr4 s MET 433 N 1.89 1.68 -0.18 0.43 -1.94 -1.26 -1.69 119.30 118.23 3kr4 s MET 433 Ca 0.05 -1.90 -0.05 0.00 -1.71 0.00 0.00 55.69 52.08 3kr4 s MET 433 Cb -0.28 -1.17 -0.03 0.00 2.01 0.00 0.00 34.83 35.36 3kr4 s MET 433 CO 0.04 -0.06 0.00 0.08 -0.01 0.00 0.00 175.02 175.07 3kr4 s VAL 434 N -3.04 4.15 0.17 -6.03 1.01 -1.26 -4.59 120.40 110.80 3kr4 s VAL 434 Ca 0.33 -0.26 -0.24 0.00 0.00 0.00 0.00 61.98 61.82 3kr4 s VAL 434 Cb 0.07 -2.86 0.06 0.00 0.00 0.00 0.00 36.38 33.65 3kr4 s VAL 434 CO 0.15 0.46 0.80 -0.55 0.00 0.00 0.00 175.10 175.95 3kr4 s SER 435 N 0.64 -0.31 0.62 3.32 0.15 -1.26 -5.00 113.70 111.85 3kr4 s SER 435 Ca -0.00 -0.32 0.40 0.00 0.70 0.00 0.00 55.95 56.72 3kr4 s SER 435 Cb -0.14 0.57 2.00 0.00 -1.71 0.00 0.00 66.02 66.75 3kr4 s SER 435 CO 0.02 -1.02 2.22 0.07 1.20 0.00 0.00 173.24 175.74 3kr4 h LYS 436 N 2.00 0.00 -0.02 5.44 2.10 -1.98 -3.17 116.57 120.95 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 1.25 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 32.58 3kr4 h LYS 436 CO 0.28 0.01 -0.05 0.09 -2.00 0.00 0.00 179.45 177.78 3kr4 n ASN 437 N -3.14 2.01 -4.80 7.07 5.03 -1.26 -4.98 115.26 115.19 3kr4 n ASN 437 Ca -0.02 -1.62 -0.33 0.00 0.87 0.00 0.00 54.58 53.48 3kr4 n ASN 437 Cb 0.16 0.04 -0.01 0.00 -1.02 0.00 0.00 39.78 38.95 3kr4 n ASN 437 CO 0.00 0.00 0.00 -0.44 -1.83 0.00 0.00 177.26 174.99 3kr4 s SER 438 N -2.07 6.04 0.68 6.41 0.01 -1.20 -3.62 113.70 119.95 3kr4 s SER 438 Ca 0.32 1.87 -0.17 0.00 1.31 0.00 0.00 55.95 59.28 3kr4 s SER 438 Cb 0.20 -2.54 0.01 0.00 0.21 0.00 0.00 66.02 63.90 3kr4 s SER 438 CO 0.35 -0.99 1.23 -0.72 0.41 0.00 0.00 173.24 173.52 3kr4 s TYR 439 N -2.24 2.13 0.13 2.43 1.13 -1.26 -4.90 117.35 114.78 3kr4 s TYR 439 Ca 0.65 1.55 0.10 0.00 -1.41 0.00 0.00 57.07 57.96 3kr4 s TYR 439 Cb -0.16 -3.53 -0.04 0.00 -1.10 0.00 0.00 41.96 37.13 3kr4 s TYR 439 CO 0.29 -2.60 -0.20 1.03 -2.51 0.00 0.00 175.55 171.56 3kr4 s ARG 440 N -3.64 1.70 0.09 -3.49 0.52 -1.26 -4.66 118.95 108.20 3kr4 s ARG 440 Ca 0.77 -1.25 -0.37 0.00 -0.52 0.00 0.00 55.73 54.36 3kr4 s ARG 440 Cb -0.32 -2.05 -0.17 0.00 0.52 0.00 0.00 34.95 32.94 3kr4 s ARG 440 CO 0.41 0.46 1.34 -2.30 0.02 0.00 0.00 175.30 175.23 3kr4 n PRO 441 N 0.71 1.17 0.00 3.54 -0.02 -1.26 -1.49 135.00 137.65 3kr4 n PRO 441 Ca -0.15 0.42 0.00 0.00 -2.02 0.00 0.00 63.50 61.75 3kr4 n PRO 441 Cb 0.53 -2.06 0.00 0.00 -0.02 0.00 0.00 33.50 31.95 3kr4 n PRO 441 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3kr4 n GLY 442 N 2.53 2.64 3.64 -1.23 0.00 0.15 -5.02 105.19 107.90 3kr4 n GLY 442 Ca 0.18 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.80 3kr4 n GLY 442 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 3kr4 n ASP 443 N 0.00 1.53 -4.31 1.61 9.92 -0.55 -4.49 116.55 120.25 3kr4 n ASP 443 Ca 0.00 0.99 -0.34 0.00 -0.53 0.00 0.00 54.79 54.91 3kr4 n ASP 443 Cb 0.00 -1.41 -0.14 0.00 -0.64 0.00 0.00 41.12 38.92 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 -1.32 3.13 0.26 0.53 1.01 -1.26 -1.23 121.20 122.32 3kr4 s ILE 444 Ca 0.66 -0.59 0.07 0.00 0.00 0.00 0.00 60.65 60.79 3kr4 s ILE 444 Cb -0.50 -2.38 -0.05 0.00 0.01 0.00 0.00 42.46 39.54 3kr4 s ILE 444 CO 0.54 0.47 -0.07 0.27 0.00 0.00 0.00 174.94 176.15 3kr4 s ILE 445 N 1.07 1.63 -0.12 2.92 -4.36 -0.65 -4.92 121.20 116.78 3kr4 s ILE 445 Ca 0.00 -2.14 0.02 0.00 -0.26 0.00 0.00 60.65 58.27 3kr4 s ILE 445 Cb -0.15 -2.36 0.01 0.00 1.25 0.00 0.00 42.46 41.22 3kr4 s ILE 445 CO -0.02 -0.36 -0.16 -0.89 0.24 0.00 0.00 174.94 173.75 3kr4 s THR 446 N -3.03 1.63 0.85 8.37 2.01 -1.26 -0.29 115.64 123.92 3kr4 s THR 446 Ca 0.28 -0.71 -0.12 0.00 0.31 0.00 0.00 61.69 61.44 3kr4 s THR 446 Cb 0.03 -1.48 0.10 0.00 0.01 0.00 0.00 72.50 71.16 3kr4 s THR 446 CO 0.11 0.47 1.18 0.00 -0.69 0.00 0.00 174.62 175.68 3kr4 s ALA 447 N 1.03 2.38 -0.97 7.40 0.00 -0.19 -2.79 121.76 128.62 3kr4 s ALA 447 Ca -0.05 -0.66 0.23 0.00 0.00 0.00 0.00 51.96 51.48 3kr4 s ALA 447 Cb -0.15 -2.97 0.96 0.00 0.00 0.00 0.00 23.12 20.96 3kr4 s ALA 447 CO -0.03 -1.90 1.72 -1.13 0.00 0.00 0.00 175.76 174.42 3kr4 n SER 448 N -3.48 0.06 -1.07 0.00 3.41 -1.12 -1.02 113.62 110.40 3kr4 n SER 448 Ca 0.08 0.51 0.07 0.00 -0.26 0.00 0.00 58.87 59.27 3kr4 n SER 448 Cb 0.60 -0.52 0.24 0.00 -0.26 0.00 0.00 64.21 64.27 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 -1.56 3.11 0.00 4.04 0.23 -1.26 -4.94 115.26 114.88 3kr4 n ASN 449 Ca 0.05 -2.18 0.00 0.00 -0.53 0.00 0.00 54.58 51.93 3kr4 n ASN 449 Cb 0.27 -0.42 0.00 0.00 -2.08 0.00 0.00 39.78 37.55 3kr4 n ASN 449 CO 0.00 0.00 0.00 0.61 -0.93 0.00 0.00 177.26 176.94 3kr4 n GLY 450 N 1.05 1.94 3.70 4.83 0.00 -0.19 -5.02 105.19 111.50 3kr4 n GLY 450 Ca 0.17 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.77 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 -0.31 4.27 0.22 1.61 1.02 -1.26 -4.71 119.74 120.58 3kr4 s LYS 451 Ca 0.00 2.12 -0.16 0.00 0.02 0.00 0.00 55.97 57.95 3kr4 s LYS 451 Cb 0.00 -3.44 -0.08 0.00 -0.52 0.00 0.00 37.83 33.79 3kr4 s LYS 451 CO 0.00 -0.57 0.66 0.95 -0.92 0.00 0.00 175.35 175.47 3kr4 s THR 452 N 1.92 4.72 -0.05 2.17 -4.23 -1.26 -1.02 115.64 117.89 3kr4 s THR 452 Ca 0.67 0.99 0.01 0.00 -1.18 0.00 0.00 61.69 62.18 3kr4 s THR 452 Cb -0.36 -3.74 0.02 0.00 1.34 0.00 0.00 72.50 69.76 3kr4 s THR 452 CO 0.29 0.10 -0.06 -0.63 -0.54 0.00 0.00 174.62 173.78 3kr4 s ILE 453 N -1.64 0.68 -0.27 2.99 1.01 0.61 -2.15 121.20 122.42 3kr4 s ILE 453 Ca 0.44 -0.19 -0.18 0.00 0.00 0.00 0.00 60.65 60.72 3kr4 s ILE 453 Cb -0.14 -0.69 -0.02 0.00 0.01 0.00 0.00 42.46 41.62 3kr4 s ILE 453 CO 0.20 0.26 0.54 -0.70 0.00 0.00 0.00 174.94 175.24 3kr4 s GLU 454 N 0.97 4.04 -0.29 2.79 2.12 -0.24 -1.63 118.70 126.46 3kr4 s GLU 454 Ca -0.10 0.32 -0.29 0.00 0.36 0.00 0.00 54.97 55.26 3kr4 s GLU 454 Cb -0.14 -3.67 0.01 0.00 0.26 0.00 0.00 34.13 30.59 3kr4 s GLU 454 CO 0.00 -0.39 1.19 0.08 -0.54 0.00 0.00 175.26 175.60 3kr4 s VAL 455 N 2.36 4.34 -0.67 3.70 1.01 -0.36 -2.06 120.40 128.72 3kr4 s VAL 455 Ca 0.22 1.55 0.20 0.00 0.00 0.00 0.00 61.98 63.95 3kr4 s VAL 455 Cb -0.16 -4.26 -0.25 0.00 0.00 0.00 0.00 36.38 31.72 3kr4 s VAL 455 CO 0.09 -0.42 0.74 0.61 0.00 0.00 0.00 175.10 176.12 3kr4 n GLY 456 N 3.99 -0.93 3.35 4.51 0.00 -1.26 0.31 105.19 115.16 3kr4 n GLY 456 Ca 0.13 -0.55 0.00 0.00 0.00 0.00 0.00 46.02 45.60 3kr4 n GLY 456 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 173.32 173.53 3kr4 s ASN 457 N -3.39 -1.10 0.54 1.61 3.84 -1.26 -4.76 114.94 110.43 3kr4 s ASN 457 Ca 0.03 1.13 0.36 0.00 0.21 0.00 0.00 52.86 54.59 3kr4 s ASN 457 Cb 0.15 2.10 1.72 0.00 -0.55 0.00 0.00 41.25 44.67 3kr4 s ASN 457 CO 0.85 -0.24 2.07 0.71 -2.79 0.00 0.00 177.10 177.70 3kr4 h THR 458 N 6.03 0.00 0.00 -5.21 1.35 -1.90 -0.60 112.91 112.58 3kr4 h THR 458 Ca -0.20 -0.23 0.00 0.00 -0.55 0.00 0.00 66.41 65.43 3kr4 h THR 458 Cb 1.13 1.15 0.00 0.00 -1.73 0.00 0.00 68.15 68.70 3kr4 h THR 458 CO 0.18 0.00 0.00 -0.67 -0.25 0.00 0.00 175.52 174.78 3kr4 n ASP 459 N -2.91 0.00 -2.64 5.36 2.03 -0.82 -3.56 116.55 114.01 3kr4 n ASP 459 Ca -0.01 0.26 -0.30 0.00 0.52 0.00 0.00 54.79 55.27 3kr4 n ASP 459 Cb 0.18 -0.42 -0.04 0.00 -0.72 0.00 0.00 41.12 40.12 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 -1.42 6.49 0.11 -1.67 0.00 -0.23 -4.67 120.51 119.13 3kr4 n ALA 460 Ca 0.09 -3.28 0.05 0.00 0.00 0.00 0.00 53.44 50.30 3kr4 n ALA 460 Cb 0.27 -2.19 0.00 0.00 0.00 0.00 0.00 19.45 17.53 3kr4 n ALA 460 CO 0.00 0.00 0.00 1.05 0.00 0.00 0.00 177.50 178.55 3kr4 h GLU 461 N 3.17 0.00 -0.69 0.00 9.09 -1.79 -3.35 114.58 121.01 3kr4 h GLU 461 Ca 0.44 0.00 -0.05 0.00 0.05 0.00 0.00 59.36 59.80 3kr4 h GLU 461 Cb 0.61 0.00 -0.03 0.00 -1.65 0.00 0.00 28.75 27.68 3kr4 h GLU 461 CO 0.99 0.26 0.22 0.78 0.05 0.00 0.00 179.01 181.32 3kr4 h GLY 462 N 3.74 1.12 2.00 1.06 0.00 -1.92 -2.30 103.07 106.77 3kr4 h GLY 462 Ca -0.06 -0.64 -0.09 0.00 0.00 0.00 0.00 47.33 46.55 3kr4 h GLY 462 CO 0.04 0.60 -0.42 0.07 0.00 0.00 0.00 176.54 176.83 3kr4 h ARG 463 N 1.01 0.00 -0.27 4.80 0.11 -1.94 0.17 114.38 118.26 3kr4 h ARG 463 Ca 0.22 0.00 -0.05 0.00 0.10 0.00 0.00 59.98 60.25 3kr4 h ARG 463 Cb 0.27 0.00 -0.01 0.00 1.11 0.00 0.00 29.97 31.34 3kr4 h ARG 463 CO -0.01 0.42 -0.03 -0.07 0.10 0.00 0.00 179.97 180.38 3kr4 h LEU 464 N 0.00 0.50 -0.14 0.08 3.38 -1.58 0.13 115.31 117.68 3kr4 h LEU 464 Ca -0.00 -0.34 -0.21 0.00 0.09 0.00 0.00 57.88 57.42 3kr4 h LEU 464 Cb 0.88 -0.14 0.01 0.00 0.09 0.00 0.00 40.66 41.50 3kr4 h LEU 464 CO 0.05 0.72 -0.71 0.71 0.09 0.00 0.00 178.44 179.30 3kr4 h THR 465 N 0.27 1.30 -0.82 0.22 1.35 -0.99 -3.02 112.91 111.23 3kr4 h THR 465 Ca 0.07 -1.93 -0.01 0.00 -0.55 0.00 0.00 66.41 63.99 3kr4 h THR 465 Cb 0.48 2.03 -0.04 0.00 -1.73 0.00 0.00 68.15 68.89 3kr4 h THR 465 CO 0.02 0.61 0.47 -0.07 -0.25 0.00 0.00 175.52 176.29 3kr4 h LEU 466 N 0.44 1.00 -0.44 3.87 3.38 -0.72 -1.82 115.31 121.02 3kr4 h LEU 466 Ca -0.05 -0.07 0.09 0.00 0.09 0.00 0.00 57.88 57.94 3kr4 h LEU 466 Cb 1.34 -0.25 -0.09 0.00 0.09 0.00 0.00 40.66 41.75 3kr4 h LEU 466 CO 0.15 0.79 -0.16 0.00 0.09 0.00 0.00 178.44 179.30 3kr4 h ALA 467 N 1.38 0.20 -0.15 1.53 0.00 -0.61 0.89 119.26 122.49 3kr4 h ALA 467 Ca 0.29 0.17 -0.11 0.00 0.00 0.00 0.00 54.91 55.26 3kr4 h ALA 467 Cb -0.01 0.43 -0.01 0.00 0.00 0.00 0.00 17.79 18.20 3kr4 h ALA 467 CO -0.05 -0.51 -0.39 -0.44 0.00 0.00 0.00 179.25 177.87 3kr4 h ASP 468 N -0.07 0.35 -0.32 0.00 3.32 -1.45 -2.42 116.42 115.83 3kr4 h ASP 468 Ca 0.22 -0.15 -0.11 0.00 0.02 0.00 0.00 57.03 57.01 3kr4 h ASP 468 Cb 0.40 -0.10 -0.02 0.00 0.22 0.00 0.00 39.33 39.83 3kr4 h ASP 468 CO -0.49 0.71 -0.18 0.00 -1.72 0.00 0.00 179.24 177.56 3kr4 h ALA 469 N 1.31 0.91 -0.33 3.45 0.00 -0.99 -1.46 119.26 122.16 3kr4 h ALA 469 Ca 0.03 -0.35 -0.10 0.00 0.00 0.00 0.00 54.91 54.49 3kr4 h ALA 469 Cb 0.81 -0.16 -0.01 0.00 0.00 0.00 0.00 17.79 18.43 3kr4 h ALA 469 CO 0.06 0.62 -0.18 -0.07 0.00 0.00 0.00 179.25 179.68 3kr4 h LEU 470 N 0.70 0.73 -0.42 0.00 3.38 -0.60 0.58 115.31 119.68 3kr4 h LEU 470 Ca 0.10 -0.42 0.07 0.00 0.09 0.00 0.00 57.88 57.73 3kr4 h LEU 470 Cb 0.68 -0.20 -0.06 0.00 0.09 0.00 0.00 40.66 41.17 3kr4 h LEU 470 CO 0.05 0.99 0.05 0.58 0.09 0.00 0.00 178.44 180.20 3kr4 h VAL 471 N 0.48 0.74 -0.53 1.22 2.07 -1.42 0.61 116.25 119.42 3kr4 h VAL 471 Ca 0.07 -0.06 0.01 0.00 0.82 0.00 0.00 66.70 67.54 3kr4 h VAL 471 Cb 0.73 0.55 -0.03 0.00 -1.52 0.00 0.00 31.29 31.02 3kr4 h VAL 471 CO 0.05 0.03 0.34 0.22 0.02 0.00 0.00 177.57 178.24 3kr4 h TYR 472 N 0.17 0.65 -0.53 1.57 3.20 -1.10 -2.63 116.97 118.30 3kr4 h TYR 472 Ca 0.21 0.02 -0.07 0.00 3.14 0.00 0.00 58.73 62.02 3kr4 h TYR 472 Cb 0.28 -0.22 -0.02 0.00 1.54 0.00 0.00 36.73 38.31 3kr4 h TYR 472 CO -0.24 0.40 0.04 0.00 -1.64 0.00 0.00 178.16 176.73 3kr4 h ALA 473 N 1.20 0.71 -0.07 1.82 0.00 -0.42 -2.73 119.26 119.77 3kr4 h ALA 473 Ca 0.20 -0.27 -0.05 0.00 0.00 0.00 0.00 54.91 54.78 3kr4 h ALA 473 Cb -0.06 -0.20 -0.01 0.00 0.00 0.00 0.00 17.79 17.52 3kr4 h ALA 473 CO -0.05 0.49 -0.20 1.49 0.00 0.00 0.00 179.25 180.97 3kr4 h GLU 474 N 0.79 0.11 0.00 0.00 4.81 -0.78 -1.97 114.58 117.54 3kr4 h GLU 474 Ca 0.16 -0.03 0.00 0.00 -0.13 0.00 0.00 59.36 59.36 3kr4 h GLU 474 Cb 0.47 -0.01 0.00 0.00 0.63 0.00 0.00 28.75 29.84 3kr4 h GLU 474 CO 0.02 0.32 0.00 0.87 -0.73 0.00 0.00 179.01 179.49 3kr4 h LYS 475 N 0.10 0.00 0.00 1.92 1.57 -1.14 -2.75 116.57 116.27 3kr4 h LYS 475 Ca 0.02 0.00 -0.01 0.00 -1.87 0.00 0.00 60.65 58.79 3kr4 h LYS 475 Cb 0.43 0.00 -0.00 0.00 0.08 0.00 0.00 32.23 32.74 3kr4 h LYS 475 CO 0.03 0.00 -0.06 -0.07 -0.57 0.00 0.00 179.45 178.78 3kr4 h LEU 476 N 0.00 0.00 -1.76 2.94 3.38 -1.34 -3.47 115.31 115.05 3kr4 h LEU 476 Ca 0.00 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.97 3kr4 h LEU 476 Cb 0.41 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.16 3kr4 h LEU 476 CO 0.00 0.06 0.00 0.61 0.09 0.00 0.00 178.44 179.20 3kr4 n GLY 477 N -0.14 0.55 3.95 0.83 0.00 -1.04 -5.06 105.19 104.28 3kr4 n GLY 477 Ca -0.00 -0.52 -0.23 0.00 0.00 0.00 0.00 46.02 45.27 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 -2.98 3.83 0.05 1.61 -7.23 -1.26 -4.96 120.40 109.46 3kr4 s VAL 478 Ca 0.00 -0.42 -0.06 0.00 -1.81 0.00 0.00 61.98 59.69 3kr4 s VAL 478 Cb 0.00 -3.43 -0.30 0.00 0.56 0.00 0.00 36.38 33.21 3kr4 s VAL 478 CO 0.00 -0.33 1.06 0.44 -0.31 0.00 0.00 175.10 175.96 3kr4 h ASP 479 N 0.27 0.50 -3.88 4.85 3.32 -0.64 -3.47 116.42 117.37 3kr4 h ASP 479 Ca -0.46 -0.56 -0.31 0.00 0.02 0.00 0.00 57.03 55.73 3kr4 h ASP 479 Cb 1.26 -0.16 -0.28 0.00 0.22 0.00 0.00 39.33 40.36 3kr4 h ASP 479 CO 0.57 1.44 -0.75 -0.31 -1.72 0.00 0.00 179.24 178.48 3kr4 s TYR 480 N -2.64 0.39 -0.15 4.55 4.12 -1.07 -3.83 117.35 118.73 3kr4 s TYR 480 Ca -0.06 -0.07 0.01 0.00 0.02 0.00 0.00 57.07 56.96 3kr4 s TYR 480 Cb 0.06 -0.25 -0.00 0.00 -1.52 0.00 0.00 41.96 40.25 3kr4 s TYR 480 CO 0.89 -0.01 -0.16 0.42 0.02 0.00 0.00 175.55 176.71 3kr4 s ILE 481 N -0.10 2.60 -0.12 2.71 1.01 -0.62 -0.75 121.20 125.93 3kr4 s ILE 481 Ca 0.02 -0.80 0.03 0.00 0.00 0.00 0.00 60.65 59.90 3kr4 s ILE 481 Cb -0.02 -2.09 -0.00 0.00 0.01 0.00 0.00 42.46 40.36 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 0.75 2.32 0.14 2.92 1.01 -0.35 -1.24 120.40 125.95 3kr4 s VAL 482 Ca -0.07 -0.92 0.07 0.00 0.00 0.00 0.00 61.98 61.07 3kr4 s VAL 482 Cb -0.16 -1.92 -0.04 0.00 0.00 0.00 0.00 36.38 34.26 3kr4 s VAL 482 CO 0.01 0.55 -0.02 1.51 0.00 0.00 0.00 175.10 177.14 3kr4 s ASP 483 N 0.48 4.75 -0.03 3.32 1.47 0.14 -0.62 116.67 126.17 3kr4 s ASP 483 Ca -0.14 -0.35 0.01 0.00 1.18 0.00 0.00 52.55 53.25 3kr4 s ASP 483 Cb -0.17 -1.02 0.02 0.00 -0.34 0.00 0.00 42.92 41.41 3kr4 s ASP 483 CO 0.05 0.13 -0.03 -0.51 0.68 0.00 0.00 175.17 175.49 3kr4 s ILE 484 N -1.53 0.39 -0.28 2.11 2.07 0.14 -0.72 121.20 123.38 3kr4 s ILE 484 Ca 0.26 -0.09 -0.20 0.00 -1.41 0.00 0.00 60.65 59.21 3kr4 s ILE 484 Cb -0.10 -0.41 0.08 0.00 0.13 0.00 0.00 42.46 42.16 3kr4 s ILE 484 CO 0.17 0.17 0.71 0.00 -1.91 0.00 0.00 174.94 174.08 3kr4 s ALA 485 N 0.60 -1.85 -1.26 1.50 0.00 -0.52 -1.55 121.76 118.68 3kr4 s ALA 485 Ca -0.07 2.26 -0.16 0.00 0.00 0.00 0.00 51.96 53.98 3kr4 s ALA 485 Cb -0.10 -1.33 -0.02 0.00 0.00 0.00 0.00 23.12 21.67 3kr4 s ALA 485 CO -0.00 -0.36 2.15 0.25 0.00 0.00 0.00 175.76 177.79 3kr4 n THR 486 N 3.61 2.98 0.02 0.00 -2.24 -1.26 -1.26 114.28 116.14 3kr4 n THR 486 Ca -0.17 -2.59 -0.21 0.00 -2.27 0.00 0.00 64.05 58.81 3kr4 n THR 486 Cb 0.57 -2.53 -0.14 0.00 -2.10 0.00 0.00 70.33 66.14 3kr4 n THR 486 CO 0.00 0.00 0.00 0.25 -0.57 0.00 0.00 175.07 174.75 3kr4 h LEU 487 N 11.06 0.43 -7.48 3.22 5.85 -1.92 -3.44 115.31 123.03 3kr4 h LEU 487 Ca 0.53 -0.86 -0.26 0.00 0.84 0.00 0.00 57.88 58.13 3kr4 h LEU 487 Cb 0.64 -0.14 -0.32 0.00 0.37 0.00 0.00 40.66 41.21 3kr4 h LEU 487 CO 1.91 1.76 -0.65 0.42 -0.34 0.00 0.00 178.44 181.54 3kr4 s THR 488 N -2.57 -0.05 0.22 1.05 -4.23 -1.26 -4.94 115.64 103.86 3kr4 s THR 488 Ca -0.19 0.18 0.35 0.00 -1.18 0.00 0.00 61.69 60.85 3kr4 s THR 488 Cb 0.06 -0.18 0.37 0.00 1.34 0.00 0.00 72.50 74.10 3kr4 s THR 488 CO 0.80 0.07 2.06 1.23 -0.54 0.00 0.00 174.62 178.25 3kr4 h GLY 489 N 7.17 0.00 2.00 3.99 0.00 -1.94 -2.49 103.07 111.80 3kr4 h GLY 489 Ca -0.43 0.00 0.00 0.00 0.00 0.00 0.00 47.33 46.90 3kr4 h GLY 489 CO 0.45 0.00 0.00 0.00 0.00 0.00 0.00 176.54 176.99 3kr4 h ALA 490 N 2.03 1.00 -0.78 3.60 0.00 -1.97 -2.18 119.26 120.96 3kr4 h ALA 490 Ca 0.00 0.00 0.08 0.00 0.00 0.00 0.00 54.91 54.99 3kr4 h ALA 490 Cb 0.22 0.00 -0.05 0.00 0.00 0.00 0.00 17.79 17.95 3kr4 h ALA 490 CO 0.00 0.00 0.51 0.52 0.00 0.00 0.00 179.25 180.28 3kr4 h MET 491 N 0.00 0.76 -0.47 0.00 2.86 -1.84 -0.65 114.93 115.58 3kr4 h MET 491 Ca 0.00 -0.05 0.14 0.00 -2.06 0.00 0.00 59.70 57.73 3kr4 h MET 491 Cb 0.31 -0.17 -0.02 0.00 0.06 0.00 0.00 31.60 31.78 3kr4 h MET 491 CO 0.00 0.50 0.35 -0.07 1.06 0.00 0.00 176.91 178.75 3kr4 h LEU 492 N 0.78 0.00 0.00 1.22 3.38 -1.62 -0.17 115.31 118.90 3kr4 h LEU 492 Ca 0.35 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.32 3kr4 h LEU 492 Cb 0.34 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.09 3kr4 h LEU 492 CO -0.13 0.00 -0.78 -1.22 0.09 0.00 0.00 178.44 176.40 3kr4 n TYR 493 N -4.35 0.07 -0.08 1.13 4.02 -0.29 -3.50 117.16 114.16 3kr4 n TYR 493 Ca 0.08 0.02 -0.11 0.00 -0.01 0.00 0.00 57.90 57.88 3kr4 n TYR 493 Cb 0.56 -0.23 -0.04 0.00 -0.02 0.00 0.00 39.34 39.61 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 -1.62 1.82 -0.01 7.72 3.41 -0.81 -4.79 113.62 119.33 3kr4 n SER 494 Ca 0.04 0.31 0.08 0.00 -0.26 0.00 0.00 58.87 59.04 3kr4 n SER 494 Cb 0.36 -0.70 -0.13 0.00 -0.26 0.00 0.00 64.21 63.49 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 -4.30 0.11 0.00 1.04 4.77 -0.56 -5.10 117.00 112.97 3kr4 n LEU 495 Ca -0.19 -0.07 0.00 0.00 -0.03 0.00 0.00 56.01 55.72 3kr4 n LEU 495 Cb 0.53 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.62 3kr4 n LEU 495 CO 0.15 0.03 0.00 0.61 -1.33 0.00 0.00 177.39 176.85 3kr4 n GLY 496 N 1.52 -0.00 0.01 -0.72 0.00 -0.18 -4.29 105.19 101.53 3kr4 n GLY 496 Ca -0.02 -1.00 0.11 0.00 0.00 0.00 0.00 46.02 45.11 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 0.06 -0.05 2.61 -2.24 -1.26 -4.25 114.28 109.15 3kr4 n THR 497 Ca 0.00 -0.07 -0.19 0.00 -2.27 0.00 0.00 64.05 61.52 3kr4 n THR 497 Cb 0.00 0.39 -0.13 0.00 -2.10 0.00 0.00 70.33 68.48 3kr4 n THR 497 CO 0.00 0.00 0.00 -1.20 -0.57 0.00 0.00 175.07 173.30 3kr4 n SER 498 N -1.64 1.88 -4.44 3.42 7.64 -1.26 -4.25 113.62 114.96 3kr4 n SER 498 Ca 0.04 0.09 -0.33 0.00 1.01 0.00 0.00 58.87 59.68 3kr4 n SER 498 Cb 0.36 -0.55 -0.13 0.00 -1.01 0.00 0.00 64.21 62.88 3kr4 n SER 498 CO 0.00 0.00 0.00 -0.31 -3.01 0.00 0.00 175.04 171.72 3kr4 s TYR 499 N -2.54 2.82 0.61 1.43 4.12 -1.26 -4.54 117.35 117.98 3kr4 s TYR 499 Ca -0.25 -0.39 -0.09 0.00 0.02 0.00 0.00 57.07 56.36 3kr4 s TYR 499 Cb 0.08 -1.78 -0.01 0.00 -1.52 0.00 0.00 41.96 38.72 3kr4 s TYR 499 CO 0.72 -0.02 0.97 0.00 0.02 0.00 0.00 175.55 177.24 3kr4 s ALA 500 N -0.08 3.14 -0.10 3.71 0.00 -0.35 -4.64 121.76 123.44 3kr4 s ALA 500 Ca -0.01 -0.39 -0.03 0.00 0.00 0.00 0.00 51.96 51.52 3kr4 s ALA 500 Cb -0.14 -2.86 -0.03 0.00 0.00 0.00 0.00 23.12 20.09 3kr4 s ALA 500 CO 0.03 -0.79 0.02 0.20 0.00 0.00 0.00 175.76 175.23 3kr4 s GLY 501 N -4.25 1.89 -0.06 0.00 0.00 -1.11 -0.69 107.32 103.11 3kr4 s GLY 501 Ca 0.54 -0.78 0.05 0.00 0.00 0.00 0.00 44.72 44.54 3kr4 s GLY 501 CO 0.49 -0.49 -0.23 0.54 0.00 0.00 0.00 173.10 173.42 3kr4 s VAL 502 N -0.78 1.87 0.15 1.40 0.11 -0.20 -1.19 120.40 121.77 3kr4 s VAL 502 Ca 0.12 -0.96 0.08 0.00 -2.93 0.00 0.00 61.98 58.29 3kr4 s VAL 502 Cb -0.12 -1.59 -0.04 0.00 -1.53 0.00 0.00 36.38 33.10 3kr4 s VAL 502 CO 0.02 0.52 -0.17 -0.36 -3.33 0.00 0.00 175.10 171.79 3kr4 s PHE 503 N -0.07 1.69 0.06 1.54 0.08 0.13 -1.20 117.98 120.22 3kr4 s PHE 503 Ca -0.05 -0.50 -0.27 0.00 0.12 0.00 0.00 56.93 56.23 3kr4 s PHE 503 Cb -0.13 -0.85 0.09 0.00 -0.57 0.00 0.00 43.02 41.56 3kr4 s PHE 503 CO 0.04 0.28 1.16 0.20 -0.10 0.00 0.00 175.22 176.79 3kr4 s GLY 504 N -2.64 -0.22 -0.05 4.36 0.00 -1.26 -0.12 107.32 107.40 3kr4 s GLY 504 Ca 0.14 0.24 0.14 0.00 0.00 0.00 0.00 44.72 45.25 3kr4 s GLY 504 CO 0.05 1.45 1.37 1.16 0.00 0.00 0.00 173.10 177.13 3kr4 n ASN 505 N -0.73 3.46 -3.43 1.64 0.23 -0.67 -4.75 115.26 111.01 3kr4 n ASN 505 Ca -0.05 -2.25 -0.02 0.00 -0.53 0.00 0.00 54.58 51.73 3kr4 n ASN 505 Cb 0.61 -0.36 -0.05 0.00 -2.08 0.00 0.00 39.78 37.90 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 -1.17 -0.83 0.15 0.53 3.84 -1.26 -4.85 114.94 111.35 3kr4 s ASN 506 Ca 0.33 1.00 -0.12 0.00 0.21 0.00 0.00 52.86 54.28 3kr4 s ASN 506 Cb 0.20 1.88 0.02 0.00 -0.55 0.00 0.00 41.25 42.80 3kr4 s ASN 506 CO 0.17 -0.25 1.60 -0.08 -2.79 0.00 0.00 177.10 175.76 3kr4 h GLU 507 N 8.06 0.87 -0.56 0.43 4.81 -1.96 -2.53 114.58 123.70 3kr4 h GLU 507 Ca -0.20 -0.28 0.11 0.00 -0.13 0.00 0.00 59.36 58.87 3kr4 h GLU 507 Cb 1.13 -0.08 -0.09 0.00 0.63 0.00 0.00 28.75 30.34 3kr4 h GLU 507 CO 0.19 0.91 0.02 0.93 -0.73 0.00 0.00 179.01 180.33 3kr4 h GLU 508 N 0.73 0.14 -0.18 1.92 3.07 -1.99 0.76 114.58 119.03 3kr4 h GLU 508 Ca 0.14 -0.01 -0.02 0.00 -0.50 0.00 0.00 59.36 58.97 3kr4 h GLU 508 Cb 0.52 -0.03 -0.01 0.00 -0.84 0.00 0.00 28.75 28.39 3kr4 h GLU 508 CO 0.03 0.09 0.03 1.25 -1.40 0.00 0.00 179.01 179.01 3kr4 h LEU 509 N 0.14 0.29 -0.73 1.33 5.85 -1.93 -1.54 115.31 118.71 3kr4 h LEU 509 Ca 0.29 -0.26 0.09 0.00 0.84 0.00 0.00 57.88 58.85 3kr4 h LEU 509 Cb 0.45 -0.08 -0.07 0.00 0.37 0.00 0.00 40.66 41.33 3kr4 h LEU 509 CO -0.46 0.48 0.38 0.40 -0.34 0.00 0.00 178.44 178.90 3kr4 h ILE 510 N 0.10 0.86 -0.48 4.05 2.04 -1.06 -1.46 117.51 121.55 3kr4 h ILE 510 Ca 0.06 -0.22 -0.02 0.00 1.00 0.00 0.00 64.86 65.67 3kr4 h ILE 510 Cb 0.31 0.16 -0.02 0.00 -0.74 0.00 0.00 36.82 36.53 3kr4 h ILE 510 CO 0.00 0.12 0.21 0.78 0.00 0.00 0.00 178.15 179.26 3kr4 h ASN 511 N 0.64 0.61 0.16 1.72 2.35 -0.56 -0.66 115.58 119.84 3kr4 h ASN 511 Ca 0.36 -0.06 -0.11 0.00 -0.55 0.00 0.00 56.30 55.93 3kr4 h ASN 511 Cb 0.37 -0.16 -0.01 0.00 0.05 0.00 0.00 38.32 38.57 3kr4 h ASN 511 CO -0.26 0.54 -0.41 0.11 -1.65 0.00 0.00 177.43 175.76 3kr4 h LYS 512 N 0.67 0.33 -0.16 0.81 1.57 -0.29 -0.20 116.57 119.30 3kr4 h LYS 512 Ca 0.17 -0.16 -0.04 0.00 -1.87 0.00 0.00 60.65 58.75 3kr4 h LYS 512 Cb 0.11 -0.00 -0.00 0.00 0.08 0.00 0.00 32.23 32.42 3kr4 h LYS 512 CO -0.02 0.68 -0.04 0.82 -0.57 0.00 0.00 179.45 180.32 3kr4 h ILE 513 N 0.27 1.29 -0.78 1.86 1.08 -0.78 -1.44 117.51 119.02 3kr4 h ILE 513 Ca 0.02 -1.01 -0.01 0.00 -0.39 0.00 0.00 64.86 63.47 3kr4 h ILE 513 Cb 0.84 1.64 -0.04 0.00 -3.07 0.00 0.00 36.82 36.19 3kr4 h ILE 513 CO 0.07 0.30 0.44 -0.07 -0.69 0.00 0.00 178.15 178.19 3kr4 h LEU 514 N 0.00 0.97 -1.26 1.44 3.38 -1.05 -0.04 115.31 118.75 3kr4 h LEU 514 Ca 0.04 -0.09 -0.02 0.00 0.09 0.00 0.00 57.88 57.90 3kr4 h LEU 514 Cb 0.48 -0.25 -0.03 0.00 0.09 0.00 0.00 40.66 40.95 3kr4 h LEU 514 CO 0.02 0.78 0.29 -0.61 0.09 0.00 0.00 178.44 179.01 3kr4 h GLN 515 N 1.08 0.79 -0.02 1.13 5.75 -0.91 -2.19 115.11 120.75 3kr4 h GLN 515 Ca 0.28 -0.09 -0.15 0.00 -0.15 0.00 0.00 58.65 58.54 3kr4 h GLN 515 Cb 0.02 -0.16 -0.02 0.00 1.07 0.00 0.00 27.48 28.40 3kr4 h GLN 515 CO -0.05 0.61 -0.68 0.77 -2.65 0.00 0.00 178.83 176.83 3kr4 h SER 516 N 0.80 0.10 -0.48 -0.69 0.02 -0.44 -2.17 113.55 110.69 3kr4 h SER 516 Ca 0.20 -0.07 -0.08 0.00 -0.84 0.00 0.00 61.79 61.01 3kr4 h SER 516 Cb 0.06 -0.03 -0.02 0.00 0.14 0.00 0.00 62.40 62.55 3kr4 h SER 516 CO -0.03 0.75 0.02 -1.28 -1.14 0.00 0.00 176.83 175.15 3kr4 h SER 517 N 0.06 0.86 -0.18 3.07 0.87 -0.68 0.47 113.55 118.02 3kr4 h SER 517 Ca -0.01 -0.21 -0.03 0.00 -1.23 0.00 0.00 61.79 60.31 3kr4 h SER 517 Cb 1.20 -0.23 -0.01 0.00 -0.44 0.00 0.00 62.40 62.93 3kr4 h SER 517 CO 0.09 0.91 0.01 0.50 -0.53 0.00 0.00 176.83 177.81 3kr4 h LYS 518 N 0.83 0.32 0.00 2.24 3.64 -1.10 -1.21 116.57 121.29 3kr4 h LYS 518 Ca 0.16 -0.10 -0.11 0.00 -1.27 0.00 0.00 60.65 59.34 3kr4 h LYS 518 Cb 0.47 -0.03 -0.02 0.00 -0.41 0.00 0.00 32.23 32.24 3kr4 h LYS 518 CO 0.02 0.52 -0.72 1.79 -2.27 0.00 0.00 179.45 178.79 3kr4 h THR 519 N 0.08 0.65 0.00 1.00 1.35 -1.28 -3.14 112.91 111.58 3kr4 h THR 519 Ca 0.05 -1.99 0.00 0.00 -0.55 0.00 0.00 66.41 63.92 3kr4 h THR 519 Cb 0.37 2.24 0.00 0.00 -1.73 0.00 0.00 68.15 69.03 3kr4 h THR 519 CO 0.01 0.37 -0.34 0.77 -0.25 0.00 0.00 175.52 176.08 3kr4 h SER 520 N 0.00 0.00 -2.60 5.36 4.64 -0.99 -3.46 113.55 116.50 3kr4 h SER 520 Ca -0.04 -0.04 -0.40 0.00 -0.47 0.00 0.00 61.79 60.84 3kr4 h SER 520 Cb 1.38 0.00 -0.04 0.00 -0.31 0.00 0.00 62.40 63.44 3kr4 h SER 520 CO 0.05 0.02 -0.49 0.59 -0.87 0.00 0.00 176.83 176.13 3kr4 n ASN 521 N -2.65 -5.63 -4.39 4.97 3.02 -0.48 -4.86 115.26 105.24 3kr4 n ASN 521 Ca 0.03 0.04 -0.42 0.00 -0.03 0.00 0.00 54.58 54.20 3kr4 n ASN 521 Cb 0.50 -4.68 -0.10 0.00 -0.61 0.00 0.00 39.78 34.88 3kr4 n ASN 521 CO 0.00 0.00 0.00 -1.61 -2.62 0.00 0.00 177.26 173.03 3kr4 s GLU 522 N -4.83 2.87 0.08 3.52 2.02 -1.08 -4.92 118.70 116.35 3kr4 s GLU 522 Ca 0.00 -1.17 -0.31 0.00 0.02 0.00 0.00 54.97 53.51 3kr4 s GLU 522 Cb 0.00 -3.90 -0.06 0.00 0.10 0.00 0.00 34.13 30.27 3kr4 s GLU 522 CO 0.00 -0.82 1.20 -2.14 0.02 0.00 0.00 175.26 173.52 3kr4 s PRO 523 N 1.59 4.44 -0.01 0.39 0.02 -1.26 -4.49 135.00 135.69 3kr4 s PRO 523 Ca 0.03 1.79 0.01 0.00 0.02 0.00 0.00 61.00 62.85 3kr4 s PRO 523 Cb -0.21 -3.33 -0.00 0.00 0.02 0.00 0.00 34.50 30.98 3kr4 s PRO 523 CO 0.07 -0.23 -0.04 0.08 -0.33 0.00 0.00 177.00 176.55 3kr4 s VAL 524 N 0.89 0.32 -0.04 3.83 1.01 -1.26 -1.21 120.40 123.94 3kr4 s VAL 524 Ca 0.58 -0.16 0.04 0.00 0.00 0.00 0.00 61.98 62.45 3kr4 s VAL 524 Cb -0.30 -0.28 -0.01 0.00 0.00 0.00 0.00 36.38 35.79 3kr4 s VAL 524 CO 0.30 0.10 -0.17 0.86 0.00 0.00 0.00 175.10 176.19 3kr4 s TRP 525 N -0.01 1.69 0.01 5.22 -0.11 0.13 -4.91 118.94 120.97 3kr4 s TRP 525 Ca 0.01 -0.46 -0.30 0.00 1.22 0.00 0.00 56.10 56.57 3kr4 s TRP 525 Cb -0.03 -1.13 -0.03 0.00 -1.50 0.00 0.00 33.47 30.78 3kr4 s TRP 525 CO -0.00 -0.14 0.99 -0.46 -4.62 0.00 0.00 176.95 172.71 3kr4 s TRP 526 N -0.04 3.66 0.17 5.86 -0.00 -1.26 -1.03 118.94 126.29 3kr4 s TRP 526 Ca -0.02 1.69 0.11 0.00 -0.00 0.00 0.00 56.10 57.88 3kr4 s TRP 526 Cb -0.11 -3.13 -0.04 0.00 -0.00 0.00 0.00 33.47 30.19 3kr4 s TRP 526 CO 0.02 -0.05 -0.24 -0.51 -0.00 0.00 0.00 176.95 176.17 3kr4 s LEU 527 N 0.93 2.40 0.32 5.86 1.43 -0.34 -4.90 118.68 124.39 3kr4 s LEU 527 Ca 0.52 -0.83 -0.23 0.00 -1.03 0.00 0.00 54.13 52.56 3kr4 s LEU 527 Cb -0.22 -1.11 -0.10 0.00 0.03 0.00 0.00 46.19 44.79 3kr4 s LEU 527 CO 0.28 0.11 0.88 -2.16 0.23 0.00 0.00 176.35 175.69 3kr4 s PRO 528 N -2.50 4.39 -0.41 1.29 0.04 -1.26 -4.41 135.00 132.15 3kr4 s PRO 528 Ca 0.18 1.12 -0.20 0.00 0.04 0.00 0.00 61.00 62.14 3kr4 s PRO 528 Cb -0.08 -2.66 0.01 0.00 0.04 0.00 0.00 34.50 31.81 3kr4 s PRO 528 CO 0.08 0.23 0.58 0.42 0.04 0.00 0.00 177.00 178.36 3kr4 s ILE 529 N -1.74 4.92 -0.46 0.56 1.01 -1.26 -4.84 121.20 119.39 3kr4 s ILE 529 Ca 0.51 0.16 -0.18 0.00 0.00 0.00 0.00 60.65 61.14 3kr4 s ILE 529 Cb -0.16 -4.11 0.04 0.00 0.01 0.00 0.00 42.46 38.24 3kr4 s ILE 529 CO 0.20 -0.45 0.52 -0.63 0.00 0.00 0.00 174.94 174.59 3kr4 s ILE 530 N 2.61 5.00 0.51 2.92 1.01 -1.26 -4.94 121.20 127.05 3kr4 s ILE 530 Ca 0.20 -0.43 0.21 0.00 0.00 0.00 0.00 60.65 60.63 3kr4 s ILE 530 Cb -0.15 -4.16 0.27 0.00 0.01 0.00 0.00 42.46 38.43 3kr4 s ILE 530 CO 0.16 -0.60 2.13 0.78 0.00 0.00 0.00 174.94 177.41 3kr4 h ASN 531 N 8.85 0.00 -0.71 3.58 2.35 -1.99 -1.65 115.58 126.00 3kr4 h ASN 531 Ca -0.27 0.00 0.20 0.00 -0.55 0.00 0.00 56.30 55.68 3kr4 h ASN 531 Cb 1.10 0.00 -0.03 0.00 0.05 0.00 0.00 38.32 39.44 3kr4 h ASN 531 CO 0.88 0.06 0.51 -0.08 -1.65 0.00 0.00 177.43 177.15 3kr4 h GLU 532 N 0.00 0.02 0.00 0.81 4.81 -2.05 -1.44 114.58 116.73 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 0.12 -0.00 0.00 0.00 0.63 0.00 0.00 28.75 29.50 3kr4 h GLU 532 CO 0.01 0.01 0.00 1.88 -0.73 0.00 0.00 179.01 180.18 3kr4 h TYR 533 N 0.02 0.00 -1.00 0.92 0.99 -1.72 -3.37 116.97 112.81 3kr4 h TYR 533 Ca 0.34 0.00 0.20 0.00 2.00 0.00 0.00 58.73 61.27 3kr4 h TYR 533 Cb 1.33 0.00 -0.10 0.00 1.00 0.00 0.00 36.73 38.96 3kr4 h TYR 533 CO -0.00 0.00 0.61 -0.09 -0.00 0.00 0.00 178.16 178.68 3kr4 h ARG 534 N 0.00 0.70 0.00 4.88 9.65 -1.41 -1.30 114.38 126.90 3kr4 h ARG 534 Ca 0.00 -0.04 -0.01 0.00 -1.10 0.00 0.00 59.98 58.83 3kr4 h ARG 534 Cb 0.72 -0.16 -0.00 0.00 -1.39 0.00 0.00 29.97 29.14 3kr4 h ARG 534 CO 0.00 0.46 -0.05 0.00 2.80 0.00 0.00 179.97 183.19 3kr4 h ALA 535 N 1.65 1.41 0.00 2.80 0.00 -1.78 0.89 119.26 124.23 3kr4 h ALA 535 Ca 0.58 -0.04 0.00 0.00 0.00 0.00 0.00 54.91 55.44 3kr4 h ALA 535 Cb 0.95 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.74 3kr4 h ALA 535 CO -0.37 0.06 0.00 0.25 0.00 0.00 0.00 179.25 179.19 3kr4 n THR 536 N -3.73 0.83 1.60 0.00 -2.24 -0.49 -1.78 114.28 108.47 3kr4 n THR 536 Ca -0.03 0.23 0.12 0.00 -2.27 0.00 0.00 64.05 62.10 3kr4 n THR 536 Cb 0.14 -1.15 0.54 0.00 -2.10 0.00 0.00 70.33 67.76 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 -2.20 0.97 -4.68 3.22 4.77 0.31 -4.51 117.00 114.87 3kr4 n LEU 537 Ca 0.02 -0.37 -0.42 0.00 -0.03 0.00 0.00 56.01 55.20 3kr4 n LEU 537 Cb 0.23 -0.04 -0.03 0.00 -2.33 0.00 0.00 43.42 41.25 3kr4 n LEU 537 CO 0.19 0.19 1.06 0.20 -1.33 0.00 0.00 177.39 177.70 3kr4 s ASN 538 N -1.74 6.94 -0.03 -1.43 0.01 -0.73 0.21 114.94 118.17 3kr4 s ASN 538 Ca 0.35 1.92 -0.10 0.00 -0.71 0.00 0.00 52.86 54.33 3kr4 s ASN 538 Cb 0.18 -2.55 -0.05 0.00 0.41 0.00 0.00 41.25 39.24 3kr4 s ASN 538 CO 0.29 -0.69 0.29 -0.55 -1.51 0.00 0.00 177.10 174.93 3kr4 s SER 539 N 1.83 6.58 0.20 -1.22 0.15 -1.26 -4.70 113.70 115.28 3kr4 s SER 539 Ca 0.60 0.69 -0.10 0.00 0.70 0.00 0.00 55.95 57.84 3kr4 s SER 539 Cb -0.27 -2.15 0.14 0.00 -1.71 0.00 0.00 66.02 62.03 3kr4 s SER 539 CO 0.23 0.32 1.81 0.50 1.20 0.00 0.00 173.24 177.30 3kr4 h LYS 540 N 4.49 1.04 0.00 5.44 1.63 -1.97 -3.39 116.57 123.81 3kr4 h LYS 540 Ca -0.52 -0.13 -0.31 0.00 -0.85 0.00 0.00 60.65 58.85 3kr4 h LYS 540 Cb 1.21 -0.20 -0.05 0.00 -0.60 0.00 0.00 32.23 32.59 3kr4 h LYS 540 CO 0.62 0.78 -2.07 0.66 -3.45 0.00 0.00 179.45 175.99 3kr4 n TYR 541 N -4.45 0.00 -2.26 1.91 4.01 -1.26 -5.05 117.16 110.06 3kr4 n TYR 541 Ca 0.06 0.00 -0.26 0.00 -0.16 0.00 0.00 57.90 57.55 3kr4 n TYR 541 Cb 0.10 -0.70 0.10 0.00 -0.31 0.00 0.00 39.34 38.53 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 -2.36 3.12 0.43 -0.72 0.00 -1.26 -4.98 121.76 115.98 3kr4 s ALA 542 Ca -0.26 -1.21 0.13 0.00 0.00 0.00 0.00 51.96 50.62 3kr4 s ALA 542 Cb 0.09 -2.47 0.95 0.00 0.00 0.00 0.00 23.12 21.69 3kr4 s ALA 542 CO 0.38 -1.58 1.97 -0.44 0.00 0.00 0.00 175.76 176.09 3kr4 h ASP 543 N -0.79 0.06 -4.61 0.00 3.32 -1.80 -3.38 116.42 109.21 3kr4 h ASP 543 Ca -0.42 -0.01 -0.08 0.00 0.02 0.00 0.00 57.03 56.54 3kr4 h ASP 543 Cb 1.28 -0.01 -0.20 0.00 0.22 0.00 0.00 39.33 40.61 3kr4 h ASP 543 CO 0.50 0.23 0.00 -0.51 -1.72 0.00 0.00 179.24 177.74 3kr4 s ILE 544 N -4.66 0.01 0.32 0.35 2.07 -0.91 -4.55 121.20 113.83 3kr4 s ILE 544 Ca -0.04 -0.11 -0.24 0.00 -1.41 0.00 0.00 60.65 58.85 3kr4 s ILE 544 Cb 0.16 -0.84 -0.10 0.00 0.13 0.00 0.00 42.46 41.81 3kr4 s ILE 544 CO 0.71 -0.06 0.90 0.20 -1.91 0.00 0.00 174.94 174.77 3kr4 s ASN 545 N -0.67 7.20 0.14 4.50 0.01 0.13 -1.08 114.94 125.17 3kr4 s ASN 545 Ca -0.08 1.71 -0.08 0.00 -0.71 0.00 0.00 52.86 53.71 3kr4 s ASN 545 Cb -0.03 -2.54 -0.06 0.00 0.41 0.00 0.00 41.25 39.04 3kr4 s ASN 545 CO 0.05 -0.10 1.37 -0.61 -1.51 0.00 0.00 177.10 176.30 3kr4 h GLN 546 N 2.98 0.65 -4.97 -0.60 4.15 -1.73 -3.47 115.11 112.12 3kr4 h GLN 546 Ca -0.47 -0.52 -0.36 0.00 0.77 0.00 0.00 58.65 58.07 3kr4 h GLN 546 Cb 1.19 0.10 -0.14 0.00 0.21 0.00 0.00 27.48 28.84 3kr4 h GLN 546 CO 0.64 1.13 -0.64 0.96 -1.93 0.00 0.00 178.83 179.00 3kr4 s ILE 547 N -3.74 0.83 0.07 2.39 -4.36 -1.26 -4.93 121.20 110.19 3kr4 s ILE 547 Ca -0.08 -2.01 -0.13 0.00 -0.26 0.00 0.00 60.65 58.17 3kr4 s ILE 547 Cb 0.10 -2.41 -0.06 0.00 1.25 0.00 0.00 42.46 41.33 3kr4 s ILE 547 CO 0.88 -0.24 0.45 -0.55 0.24 0.00 0.00 174.94 175.72 3kr4 s SER 548 N -3.29 6.77 -0.17 4.36 0.15 -1.26 -4.78 113.70 115.47 3kr4 s SER 548 Ca 0.31 0.95 -0.25 0.00 0.70 0.00 0.00 55.95 57.65 3kr4 s SER 548 Cb 0.07 -2.24 -0.23 0.00 -1.71 0.00 0.00 66.02 61.91 3kr4 s SER 548 CO 0.10 0.21 0.50 0.77 1.20 0.00 0.00 173.24 176.02 3kr4 h SER 549 N 4.05 0.01 0.30 5.45 4.64 -2.01 -3.43 113.55 122.56 3kr4 h SER 549 Ca -0.50 -0.76 -0.01 0.00 -0.47 0.00 0.00 61.79 60.05 3kr4 h SER 549 Cb 1.20 -0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.29 3kr4 h SER 549 CO 0.64 1.25 -0.14 0.77 -0.87 0.00 0.00 176.83 178.48 3kr4 h SER 550 N -0.98 -0.34 -2.81 4.97 4.64 -1.94 -3.46 113.55 113.63 3kr4 h SER 550 Ca -0.18 -0.18 -0.56 0.00 -0.47 0.00 0.00 61.79 60.40 3kr4 h SER 550 Cb 1.17 0.09 -0.03 0.00 -0.31 0.00 0.00 62.40 63.32 3kr4 h SER 550 CO -0.10 0.04 0.96 -0.69 -0.87 0.00 0.00 176.83 176.17 3kr4 s VAL 551 N -4.59 3.98 -0.81 0.95 1.01 -1.26 -4.91 120.40 114.77 3kr4 s VAL 551 Ca -0.14 1.21 0.26 0.00 0.00 0.00 0.00 61.98 63.31 3kr4 s VAL 551 Cb 0.02 -3.78 0.20 0.00 0.00 0.00 0.00 36.38 32.82 3kr4 s VAL 551 CO 0.54 -0.10 1.69 0.29 0.00 0.00 0.00 175.10 177.53 3kr4 n LYS 552 N 6.65 0.17 -1.42 2.72 5.02 -1.26 -4.45 118.16 125.60 3kr4 n LYS 552 Ca 0.15 0.11 -0.39 0.00 -2.02 0.00 0.00 58.31 56.16 3kr4 n LYS 552 Cb 0.44 -1.67 -0.02 0.00 -0.02 0.00 0.00 35.03 33.76 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 -1.69 5.79 -0.24 7.82 0.00 -1.26 -4.77 120.51 126.15 3kr4 n ALA 553 Ca 0.05 -3.50 -0.01 0.00 0.00 0.00 0.00 53.44 49.99 3kr4 n ALA 553 Cb 0.40 -3.45 0.20 0.00 0.00 0.00 0.00 19.45 16.60 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 5.98 0.93 -0.51 0.00 4.64 -1.98 -1.51 113.55 121.11 3kr4 h SER 554 Ca 0.64 -0.05 -0.02 0.00 -0.47 0.00 0.00 61.79 61.89 3kr4 h SER 554 Cb 0.48 -0.23 -0.03 0.00 -0.31 0.00 0.00 62.40 62.31 3kr4 h SER 554 CO 1.82 0.72 0.26 0.28 -0.87 0.00 0.00 176.83 179.04 3kr4 h SER 555 N 1.07 0.67 -0.10 4.97 0.02 -1.93 0.48 113.55 118.73 3kr4 h SER 555 Ca 0.28 -0.06 -0.12 0.00 -0.84 0.00 0.00 61.79 61.05 3kr4 h SER 555 Cb -0.05 -0.17 0.00 0.00 0.14 0.00 0.00 62.40 62.33 3kr4 h SER 555 CO -0.05 0.57 -0.40 0.40 -1.14 0.00 0.00 176.83 176.21 3kr4 h ILE 556 N 0.75 1.38 -0.58 3.27 2.04 -1.74 -2.71 117.51 119.92 3kr4 h ILE 556 Ca 0.19 -1.74 0.03 0.00 1.00 0.00 0.00 64.86 64.35 3kr4 h ILE 556 Cb 0.08 2.19 -0.04 0.00 -0.74 0.00 0.00 36.82 38.30 3kr4 h ILE 556 CO -0.03 0.51 0.34 0.58 0.00 0.00 0.00 178.15 179.56 3kr4 h VAL 557 N 0.03 1.03 -0.64 1.67 2.07 -1.00 -1.18 116.25 118.23 3kr4 h VAL 557 Ca -0.02 -0.23 0.06 0.00 0.82 0.00 0.00 66.70 67.33 3kr4 h VAL 557 Cb 1.04 0.31 -0.06 0.00 -1.52 0.00 0.00 31.29 31.07 3kr4 h VAL 557 CO 0.08 0.12 0.35 0.00 0.02 0.00 0.00 177.57 178.14 3kr4 h ALA 558 N 1.27 0.86 -0.74 1.67 0.00 -0.96 -1.18 119.26 120.17 3kr4 h ALA 558 Ca 0.24 0.02 -0.04 0.00 0.00 0.00 0.00 54.91 55.13 3kr4 h ALA 558 Cb 0.06 -0.10 -0.03 0.00 0.00 0.00 0.00 17.79 17.72 3kr4 h ALA 558 CO -0.12 0.01 0.29 0.77 0.00 0.00 0.00 179.25 180.20 3kr4 h SER 559 N 0.64 1.02 -0.58 0.00 0.02 -1.11 -1.48 113.55 112.07 3kr4 h SER 559 Ca 0.29 -0.16 0.02 0.00 -0.84 0.00 0.00 61.79 61.11 3kr4 h SER 559 Cb 0.20 -0.26 -0.03 0.00 0.14 0.00 0.00 62.40 62.44 3kr4 h SER 559 CO -0.19 0.91 0.36 -0.07 -1.14 0.00 0.00 176.83 176.70 3kr4 h LEU 560 N 1.08 0.60 -0.42 5.07 3.38 -0.71 -0.61 115.31 123.70 3kr4 h LEU 560 Ca 0.25 -0.00 -0.02 0.00 0.09 0.00 0.00 57.88 58.20 3kr4 h LEU 560 Cb 0.21 -0.13 -0.02 0.00 0.09 0.00 0.00 40.66 40.81 3kr4 h LEU 560 CO -0.02 0.42 0.20 0.15 0.09 0.00 0.00 178.44 179.28 3kr4 h PHE 561 N 0.72 0.61 -0.27 1.13 3.04 -0.82 -2.93 116.94 118.42 3kr4 h PHE 561 Ca 0.23 -0.03 -0.11 0.00 3.98 0.00 0.00 57.97 62.03 3kr4 h PHE 561 Cb -0.01 -0.19 -0.01 0.00 2.56 0.00 0.00 35.95 38.30 3kr4 h PHE 561 CO -0.05 0.50 -0.30 -0.07 -2.02 0.00 0.00 178.31 176.37 3kr4 h LEU 562 N 0.54 0.57 -1.81 0.59 3.38 -1.12 -2.64 115.31 114.82 3kr4 h LEU 562 Ca 0.14 -0.22 0.04 0.00 0.09 0.00 0.00 57.88 57.94 3kr4 h LEU 562 Cb 0.12 -0.16 -0.02 0.00 0.09 0.00 0.00 40.66 40.70 3kr4 h LEU 562 CO -0.02 0.84 0.20 0.50 0.09 0.00 0.00 178.44 180.06 3kr4 h LYS 563 N 0.48 0.24 0.00 1.13 3.64 -0.93 -0.04 116.57 121.09 3kr4 h LYS 563 Ca 0.06 -0.01 0.00 0.00 -1.27 0.00 0.00 60.65 59.43 3kr4 h LYS 563 Cb 0.76 -0.05 0.00 0.00 -0.41 0.00 0.00 32.23 32.53 3kr4 h LYS 563 CO 0.06 0.16 0.00 0.93 -2.27 0.00 0.00 179.45 178.33 3kr4 h GLU 564 N 0.24 0.00 -0.58 1.90 4.39 -1.36 -2.75 114.58 116.43 3kr4 h GLU 564 Ca 0.13 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.83 3kr4 h GLU 564 Cb 0.21 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 28.86 3kr4 h GLU 564 CO -0.02 0.00 0.00 1.19 -1.16 0.00 0.00 179.01 179.02 3kr4 n PHE 565 N -2.34 0.90 -3.88 4.33 3.01 -0.03 -4.82 117.46 114.63 3kr4 n PHE 565 Ca -0.01 -0.54 -0.28 0.00 1.01 0.00 0.00 57.45 57.63 3kr4 n PHE 565 Cb 0.08 -0.07 -0.16 0.00 -0.01 0.00 0.00 39.48 39.32 3kr4 n PHE 565 CO 0.00 0.00 0.00 0.08 1.01 0.00 0.00 176.76 177.85 3kr4 s VAL 566 N -1.23 1.10 -0.12 -4.37 1.01 -1.04 -3.87 120.40 111.87 3kr4 s VAL 566 Ca 0.41 -0.68 -0.06 0.00 0.00 0.00 0.00 61.98 61.66 3kr4 s VAL 566 Cb 0.23 -1.31 -0.26 0.00 0.00 0.00 0.00 36.38 35.04 3kr4 s VAL 566 CO 0.25 0.08 0.35 0.00 0.00 0.00 0.00 175.10 175.78 3kr4 n GLN 567 N 4.87 0.75 -1.31 2.72 1.13 -1.26 -4.77 117.38 119.51 3kr4 n GLN 567 Ca -0.12 0.26 -0.02 0.00 -1.94 0.00 0.00 57.00 55.18 3kr4 n GLN 567 Cb 0.47 -1.70 -0.02 0.00 0.11 0.00 0.00 30.24 29.10 3kr4 n GLN 567 CO 0.00 0.00 0.00 0.09 -1.44 0.00 0.00 177.06 175.71 3kr4 n ASN 568 N -3.46 -0.06 -4.07 1.08 3.02 -1.26 -5.09 115.26 105.42 3kr4 n ASN 568 Ca -0.32 -2.01 -0.16 0.00 -0.03 0.00 0.00 54.58 52.06 3kr4 n ASN 568 Cb 1.05 0.03 -0.13 0.00 -0.61 0.00 0.00 39.78 40.11 3kr4 n ASN 568 CO 0.00 0.00 0.00 -0.89 -2.62 0.00 0.00 177.26 173.75 3kr4 s THR 569 N -0.08 0.72 0.14 3.41 2.01 -1.26 -5.11 115.64 115.46 3kr4 s THR 569 Ca 0.16 -0.86 -0.31 0.00 0.31 0.00 0.00 61.69 60.99 3kr4 s THR 569 Cb 0.19 -0.69 -0.09 0.00 0.01 0.00 0.00 72.50 71.92 3kr4 s THR 569 CO -0.08 -0.13 1.46 0.00 -0.69 0.00 0.00 174.62 175.18 3kr4 s ALA 570 N -0.91 3.67 0.01 7.40 0.00 -1.25 -4.94 121.76 125.74 3kr4 s ALA 570 Ca -0.03 1.22 -0.01 0.00 0.00 0.00 0.00 51.96 53.14 3kr4 s ALA 570 Cb -0.07 -3.57 -0.01 0.00 0.00 0.00 0.00 23.12 19.47 3kr4 s ALA 570 CO 0.01 -0.68 0.02 -0.46 0.00 0.00 0.00 175.76 174.64 3kr4 s TRP 571 N 1.12 0.12 0.04 0.00 -0.00 -1.26 -1.59 118.94 117.37 3kr4 s TRP 571 Ca 0.67 -0.24 -0.02 0.00 -0.00 0.00 0.00 56.10 56.50 3kr4 s TRP 571 Cb -0.40 -0.09 -0.03 0.00 -0.00 0.00 0.00 33.47 32.95 3kr4 s TRP 571 CO 0.31 -0.14 0.01 0.00 -0.00 0.00 0.00 176.95 177.13 3kr4 s ALA 572 N -0.90 0.22 -0.08 5.86 0.00 -0.38 -1.67 121.76 124.82 3kr4 s ALA 572 Ca -0.10 -0.84 -0.02 0.00 0.00 0.00 0.00 51.96 51.00 3kr4 s ALA 572 Cb -0.06 0.24 0.04 0.00 0.00 0.00 0.00 23.12 23.34 3kr4 s ALA 572 CO -0.00 -0.31 0.04 -1.58 0.00 0.00 0.00 175.76 173.91 3kr4 s HIS 573 N -2.92 0.34 -0.29 0.00 2.46 0.83 -0.69 115.29 115.03 3kr4 s HIS 573 Ca -0.02 -0.03 -0.07 0.00 0.47 0.00 0.00 55.06 55.40 3kr4 s HIS 573 Cb 0.01 -0.65 0.00 0.00 -0.13 0.00 0.00 32.58 31.81 3kr4 s HIS 573 CO -0.06 -0.31 0.09 0.42 -2.47 0.00 0.00 174.74 172.41 3kr4 s ILE 574 N 2.08 4.09 -0.44 0.89 1.01 0.10 -0.69 121.20 128.24 3kr4 s ILE 574 Ca 0.04 -0.58 -0.17 0.00 0.00 0.00 0.00 60.65 59.94 3kr4 s ILE 574 Cb -0.13 -3.08 0.04 0.00 0.01 0.00 0.00 42.46 39.30 3kr4 s ILE 574 CO -0.05 0.12 0.43 -0.62 0.00 0.00 0.00 174.94 174.82 3kr4 s ASP 575 N 1.53 6.18 -0.23 3.58 -1.08 -0.33 -1.44 116.67 124.87 3kr4 s ASP 575 Ca 0.03 -0.87 0.14 0.00 -0.52 0.00 0.00 52.55 51.34 3kr4 s ASP 575 Cb -0.17 -2.21 0.64 0.00 -1.46 0.00 0.00 42.92 39.72 3kr4 s ASP 575 CO 0.03 -0.61 1.57 2.30 0.52 0.00 0.00 175.17 178.98 3kr4 n ILE 576 N 5.37 2.55 -0.14 4.11 -5.35 -0.39 -2.73 119.36 122.77 3kr4 n ILE 576 Ca -0.09 -1.80 0.08 0.00 -0.27 0.00 0.00 62.75 60.67 3kr4 n ILE 576 Cb 0.46 -0.29 0.40 0.00 -1.74 0.00 0.00 39.64 38.48 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 2.41 1.79 0.00 -1.28 0.00 -1.83 -2.27 119.26 118.08 3kr4 h ALA 577 Ca 0.07 -0.02 -0.06 0.00 0.00 0.00 0.00 54.91 54.90 3kr4 h ALA 577 Cb 1.75 -0.16 -0.01 0.00 0.00 0.00 0.00 17.79 19.37 3kr4 h ALA 577 CO 0.39 0.09 -1.21 0.41 0.00 0.00 0.00 179.25 178.93 3kr4 n GLY 578 N -1.47 -1.35 0.04 0.00 0.00 -1.26 -4.41 105.19 96.75 3kr4 n GLY 578 Ca 0.10 -0.21 0.09 0.00 0.00 0.00 0.00 46.02 46.00 3kr4 n GLY 578 CO 0.00 0.00 0.00 -0.62 0.00 0.00 0.00 173.32 172.70 3kr4 n VAL 579 N -2.72 0.29 0.09 1.61 0.31 -1.09 -4.25 118.33 112.57 3kr4 n VAL 579 Ca -0.04 -0.54 -0.11 0.00 -0.01 0.00 0.00 64.34 63.64 3kr4 n VAL 579 Cb 0.65 -0.14 -0.07 0.00 -0.91 0.00 0.00 33.84 33.37 3kr4 n VAL 579 CO 0.00 0.00 0.00 -1.28 -1.32 0.00 0.00 176.83 174.23 3kr4 h SER 580 N 0.00 0.29 -3.20 4.52 0.87 -1.62 -3.44 113.55 110.98 3kr4 h SER 580 Ca -0.04 -0.27 -0.62 0.00 -1.23 0.00 0.00 61.79 59.62 3kr4 h SER 580 Cb 1.11 -0.09 -0.13 0.00 -0.44 0.00 0.00 62.40 62.84 3kr4 h SER 580 CO 0.00 1.13 -0.53 0.86 -0.53 0.00 0.00 176.83 177.76 3kr4 s TRP 581 N -2.97 3.34 -0.77 2.24 -0.11 -1.26 -1.50 118.94 117.91 3kr4 s TRP 581 Ca -0.03 0.22 -0.21 0.00 1.22 0.00 0.00 56.10 57.30 3kr4 s TRP 581 Cb 0.09 -2.07 0.10 0.00 -1.50 0.00 0.00 33.47 30.09 3kr4 s TRP 581 CO 0.85 0.30 1.02 1.21 -4.62 0.00 0.00 176.95 175.70 3kr4 s ASN 582 N 0.09 6.36 0.19 5.86 3.84 0.70 -4.87 114.94 127.12 3kr4 s ASN 582 Ca 0.07 -1.46 -0.11 0.00 0.21 0.00 0.00 52.86 51.57 3kr4 s ASN 582 Cb -0.12 -2.40 0.12 0.00 -0.55 0.00 0.00 41.25 38.30 3kr4 s ASN 582 CO 0.00 -1.27 1.82 -0.26 -2.79 0.00 0.00 177.10 174.61 3kr4 h PHE 583 N 9.25 0.91 -0.43 0.43 -1.00 -1.96 0.11 116.94 124.25 3kr4 h PHE 583 Ca -0.10 -0.01 -0.04 0.00 2.81 0.00 0.00 57.97 60.63 3kr4 h PHE 583 Cb 1.05 -0.30 -0.02 0.00 3.61 0.00 0.00 35.95 40.30 3kr4 h PHE 583 CO 1.04 0.63 0.10 -0.22 -1.61 0.00 0.00 178.31 178.25 3kr4 h LYS 584 N 0.93 0.69 -0.01 1.51 1.63 -1.95 -3.07 116.57 116.30 3kr4 h LYS 584 Ca 0.24 -0.17 0.00 0.00 -0.85 0.00 0.00 60.65 59.88 3kr4 h LYS 584 Cb -0.00 -0.09 0.00 0.00 -0.60 0.00 0.00 32.23 31.54 3kr4 h LYS 584 CO -0.04 0.70 -0.19 0.00 -3.45 0.00 0.00 179.45 176.47 3kr4 n ALA 585 N -2.36 2.93 -3.54 5.00 0.00 -1.11 -4.96 120.51 116.47 3kr4 n ALA 585 Ca 0.00 -0.34 -0.22 0.00 0.00 0.00 0.00 53.44 52.87 3kr4 n ALA 585 Cb 0.21 -1.22 0.08 0.00 0.00 0.00 0.00 19.45 18.52 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 -0.77 -7.56 -3.90 0.00 1.74 0.35 -5.00 116.66 101.51 3kr4 n ARG 586 Ca 0.13 0.80 -0.09 0.00 -0.77 0.00 0.00 57.85 57.92 3kr4 n ARG 586 Cb 0.32 -5.74 -0.04 0.00 -1.02 0.00 0.00 32.46 25.98 3kr4 n ARG 586 CO 0.00 0.00 0.00 -1.59 -1.52 0.00 0.00 177.63 174.52 3kr4 s LYS 587 N -6.19 1.56 0.64 5.56 -2.85 -0.93 -5.01 119.74 112.51 3kr4 s LYS 587 Ca 0.52 -1.10 -0.11 0.00 -1.00 0.00 0.00 55.97 54.29 3kr4 s LYS 587 Cb -0.23 0.51 -0.03 0.00 -2.06 0.00 0.00 37.83 36.03 3kr4 s LYS 587 CO 0.70 -0.67 1.04 -2.14 0.10 0.00 0.00 175.35 174.38 3kr4 s PRO 588 N -3.96 3.44 0.13 1.78 0.02 -1.26 -0.21 135.00 134.94 3kr4 s PRO 588 Ca 0.16 0.69 0.23 0.00 0.02 0.00 0.00 61.00 62.10 3kr4 s PRO 588 Cb -0.02 -2.07 -0.01 0.00 0.02 0.00 0.00 34.50 32.43 3kr4 s PRO 588 CO 0.06 -0.67 0.99 1.63 -0.33 0.00 0.00 177.00 178.68 3kr4 n LYS 589 N -2.80 0.52 -3.01 5.54 5.02 -0.56 -4.74 118.16 118.13 3kr4 n LYS 589 Ca 0.06 0.05 -0.20 0.00 -2.02 0.00 0.00 58.31 56.20 3kr4 n LYS 589 Cb 0.55 -1.73 0.04 0.00 -0.02 0.00 0.00 35.03 33.87 3kr4 n LYS 589 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 3kr4 n GLY 590 N 1.24 -0.38 3.73 0.72 0.00 -1.26 -4.91 105.19 104.34 3kr4 n GLY 590 Ca 0.00 0.04 -0.42 0.00 0.00 0.00 0.00 46.02 45.65 3kr4 n GLY 590 CO 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 173.32 173.20 3kr4 s PHE 591 N -3.13 3.10 0.00 1.61 5.36 -1.26 -3.24 117.98 120.42 3kr4 s PHE 591 Ca 0.31 0.98 0.00 0.00 -0.96 0.00 0.00 56.93 57.26 3kr4 s PHE 591 Cb -0.13 -3.78 0.00 0.00 -0.34 0.00 0.00 43.02 38.77 3kr4 s PHE 591 CO 0.38 -2.61 0.00 0.41 -1.46 0.00 0.00 175.22 171.94 3kr4 n GLY 592 N 2.67 2.50 0.06 13.12 0.00 -1.26 -4.75 105.19 117.52 3kr4 n GLY 592 Ca 0.08 0.00 -0.12 0.00 0.00 0.00 0.00 46.02 45.99 3kr4 n GLY 592 CO 0.00 0.00 0.00 -2.08 0.00 0.00 0.00 173.32 171.24 3kr4 h VAL 593 N 0.00 1.04 0.01 1.61 2.07 -1.73 -1.23 116.25 118.01 3kr4 h VAL 593 Ca 0.00 -0.11 -0.19 0.00 0.82 0.00 0.00 66.70 67.22 3kr4 h VAL 593 Cb 0.00 1.04 -0.02 0.00 -1.52 0.00 0.00 31.29 30.80 3kr4 h VAL 593 CO 0.00 0.03 -0.87 0.03 0.02 0.00 0.00 177.57 176.78 3kr4 h ARG 594 N 0.02 0.12 0.68 1.57 3.08 -1.91 -1.23 114.38 116.70 3kr4 h ARG 594 Ca 0.01 -0.13 -0.03 0.00 0.07 0.00 0.00 59.98 59.90 3kr4 h ARG 594 Cb 0.04 0.04 0.00 0.00 0.08 0.00 0.00 29.97 30.13 3kr4 h ARG 594 CO -0.00 0.91 -0.37 1.25 -1.07 0.00 0.00 179.97 180.69 3kr4 h LEU 595 N 0.06 -0.90 -1.34 3.04 5.85 -1.84 0.78 115.31 120.96 3kr4 h LEU 595 Ca -0.03 0.04 -0.03 0.00 0.84 0.00 0.00 57.88 58.70 3kr4 h LEU 595 Cb 1.51 0.25 -0.02 0.00 0.37 0.00 0.00 40.66 42.77 3kr4 h LEU 595 CO 0.13 -0.60 0.09 -0.07 -0.34 0.00 0.00 178.44 177.65 3kr4 h LEU 596 N -0.97 0.50 -0.07 2.25 3.38 -1.24 -1.30 115.31 117.85 3kr4 h LEU 596 Ca -0.09 -0.07 -0.01 0.00 0.09 0.00 0.00 57.88 57.80 3kr4 h LEU 596 Cb 0.77 -0.13 -0.00 0.00 0.09 0.00 0.00 40.66 41.38 3kr4 h LEU 596 CO 0.12 0.50 0.00 0.74 0.09 0.00 0.00 178.44 179.89 3kr4 h THR 597 N 0.53 1.24 -0.96 0.22 2.02 -1.07 -1.17 112.91 113.73 3kr4 h THR 597 Ca 0.13 -0.76 0.13 0.00 0.77 0.00 0.00 66.41 66.68 3kr4 h THR 597 Cb 0.20 1.61 -0.08 0.00 -1.74 0.00 0.00 68.15 68.14 3kr4 h THR 597 CO -0.00 0.21 0.61 -0.33 0.37 0.00 0.00 175.52 176.37 3kr4 h GLU 598 N -0.15 0.83 -0.29 6.66 4.39 -0.68 0.20 114.58 125.53 3kr4 h GLU 598 Ca 0.02 -0.05 -0.00 0.00 0.34 0.00 0.00 59.36 59.67 3kr4 h GLU 598 Cb 0.33 -0.19 -0.01 0.00 -0.10 0.00 0.00 28.75 28.78 3kr4 h GLU 598 CO 0.00 0.55 0.16 0.35 -1.16 0.00 0.00 179.01 178.92 3kr4 h PHE 599 N 0.85 0.39 -0.04 4.33 3.57 -0.99 0.44 116.94 125.50 3kr4 h PHE 599 Ca 0.48 -0.01 -0.01 0.00 3.53 0.00 0.00 57.97 61.97 3kr4 h PHE 599 Cb 0.61 -0.13 -0.00 0.00 2.79 0.00 0.00 35.95 39.23 3kr4 h PHE 599 CO -0.00 0.31 0.00 0.28 -2.23 0.00 0.00 178.31 176.67 3kr4 h VAL 600 N 0.36 1.24 -0.49 1.41 2.07 -0.18 -2.98 116.25 117.68 3kr4 h VAL 600 Ca 0.10 -0.73 -0.00 0.00 0.82 0.00 0.00 66.70 66.89 3kr4 h VAL 600 Cb 0.04 1.66 -0.02 0.00 -1.52 0.00 0.00 31.29 31.45 3kr4 h VAL 600 CO -0.02 0.20 0.29 -0.07 0.02 0.00 0.00 177.57 177.99 3kr4 h LEU 601 N -0.22 0.60 -0.61 2.57 4.07 -0.52 -2.39 115.31 118.81 3kr4 h LEU 601 Ca 0.01 -0.07 0.07 0.00 0.08 0.00 0.00 57.88 57.97 3kr4 h LEU 601 Cb 0.31 -0.15 -0.06 0.00 1.08 0.00 0.00 40.66 41.84 3kr4 h LEU 601 CO 0.00 0.49 0.30 0.78 -1.08 0.00 0.00 178.44 178.93 3kr4 h ASN 602 N 0.65 0.39 -0.63 -0.43 2.35 -0.94 -0.91 115.58 116.06 3kr4 h ASN 602 Ca 0.18 0.05 -0.07 0.00 -0.55 0.00 0.00 56.30 55.90 3kr4 h ASN 602 Cb 0.01 -0.02 -0.03 0.00 0.05 0.00 0.00 38.32 38.33 3kr4 h ASN 602 CO -0.03 0.25 0.12 0.44 -1.65 0.00 0.00 177.43 176.56 3kr4 h ASP 603 N 0.54 1.00 -0.34 5.81 5.19 -1.43 -2.85 116.42 124.33 3kr4 h ASP 603 Ca 0.29 -0.22 -0.03 0.00 -0.62 0.00 0.00 57.03 56.45 3kr4 h ASP 603 Cb 0.26 -0.26 -0.02 0.00 0.18 0.00 0.00 39.33 39.48 3kr4 h ASP 603 CO -0.22 0.98 0.14 0.00 -3.12 0.00 0.00 179.24 177.02 3kr4 h ALA 604 N 1.14 1.50 0.00 3.45 0.00 -0.81 -3.50 119.26 121.04 3kr4 h ALA 604 Ca 0.20 -0.13 0.00 0.00 0.00 0.00 0.00 54.91 54.99 3kr4 h ALA 604 Cb 0.40 -0.17 0.00 0.00 0.00 0.00 0.00 17.79 18.02 3kr4 h ALA 604 CO 0.01 0.38 0.00 1.28 0.00 0.00 0.00 179.25 180.92