#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 4.83 -0.03 4.33 -1.05 -1.26 -4.91 118.70 120.62 3kr4 s GLU 87 Ca 0.00 1.51 -0.23 0.00 -0.15 0.00 0.00 54.97 56.10 3kr4 s GLU 87 Cb 0.00 -3.28 -0.04 0.00 -0.44 0.00 0.00 34.13 30.36 3kr4 s GLU 87 CO 0.00 0.48 0.69 0.14 0.95 0.00 0.00 175.26 177.52 3kr4 s VAL 88 N -1.10 4.94 0.53 1.83 -7.23 -1.26 -5.03 120.40 113.09 3kr4 s VAL 88 Ca 0.42 1.43 -0.20 0.00 -1.81 0.00 0.00 61.98 61.82 3kr4 s VAL 88 Cb -0.26 -4.03 -0.06 0.00 0.56 0.00 0.00 36.38 32.59 3kr4 s VAL 88 CO 0.32 0.32 1.12 -2.16 -0.31 0.00 0.00 175.10 174.39 3kr4 s PRO 89 N 0.36 3.43 0.14 4.82 0.04 -1.26 -4.96 135.00 137.57 3kr4 s PRO 89 Ca 0.36 1.58 0.08 0.00 0.04 0.00 0.00 61.00 63.06 3kr4 s PRO 89 Cb -0.18 -2.02 -0.04 0.00 0.04 0.00 0.00 34.50 32.29 3kr4 s PRO 89 CO 0.19 -0.78 -0.19 -0.65 0.04 0.00 0.00 177.00 175.61 3kr4 s GLN 90 N -3.27 1.19 -0.25 4.56 -0.21 -1.26 -5.03 119.66 115.39 3kr4 s GLN 90 Ca 0.72 -1.30 -0.17 0.00 0.02 0.00 0.00 55.36 54.63 3kr4 s GLN 90 Cb -0.23 -1.30 -0.15 0.00 1.00 0.00 0.00 33.01 32.33 3kr4 s GLN 90 CO 0.26 0.28 -0.14 0.28 -2.12 0.00 0.00 175.29 173.85 3kr4 n VAL 91 N 0.61 1.53 -4.38 1.09 0.31 -1.26 -4.98 118.33 111.26 3kr4 n VAL 91 Ca -0.16 -0.25 -0.24 0.00 -0.01 0.00 0.00 64.34 63.69 3kr4 n VAL 91 Cb 0.56 -1.94 -0.09 0.00 -0.91 0.00 0.00 33.84 31.46 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 -2.45 2.91 0.51 2.52 -7.23 -1.26 -5.02 120.40 110.38 3kr4 s VAL 92 Ca -0.35 -2.14 0.39 0.00 -1.81 0.00 0.00 61.98 58.07 3kr4 s VAL 92 Cb 0.11 -2.60 0.41 0.00 0.56 0.00 0.00 36.38 34.87 3kr4 s VAL 92 CO 0.53 -0.36 2.25 0.77 -0.31 0.00 0.00 175.10 177.98 3kr4 h SER 93 N 2.04 0.00 0.89 4.85 4.64 -2.04 -1.07 113.55 122.87 3kr4 h SER 93 Ca -0.42 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 60.90 3kr4 h SER 93 Cb 1.25 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.34 3kr4 h SER 93 CO 0.61 0.01 0.00 0.18 -0.87 0.00 0.00 176.83 176.76 3kr4 n LEU 94 N -3.20 0.13 -4.72 5.97 4.77 -1.26 -4.83 117.00 113.87 3kr4 n LEU 94 Ca -0.02 0.52 -0.42 0.00 -0.03 0.00 0.00 56.01 56.06 3kr4 n LEU 94 Cb 0.14 -0.48 -0.03 0.00 -2.33 0.00 0.00 43.42 40.72 3kr4 n LEU 94 CO 0.23 -0.13 1.09 -1.81 -1.33 0.00 0.00 177.39 175.44 3kr4 s ASP 95 N -3.25 6.78 0.54 -1.43 1.01 -0.41 -4.98 116.67 114.94 3kr4 s ASP 95 Ca 0.11 2.40 -0.21 0.00 0.71 0.00 0.00 52.55 55.57 3kr4 s ASP 95 Cb 0.15 -2.59 -0.05 0.00 1.01 0.00 0.00 42.92 41.44 3kr4 s ASP 95 CO 0.45 -0.67 1.25 -2.84 0.21 0.00 0.00 175.17 173.57 3kr4 s PRO 96 N 0.90 3.22 0.00 8.23 0.02 -1.26 -4.96 135.00 141.14 3kr4 s PRO 96 Ca 0.64 1.95 0.06 0.00 0.02 0.00 0.00 61.00 63.68 3kr4 s PRO 96 Cb -0.38 -2.16 0.14 0.00 0.02 0.00 0.00 34.50 32.12 3kr4 s PRO 96 CO 0.32 -1.04 1.02 0.25 -0.33 0.00 0.00 177.00 177.22 3kr4 n THR 97 N -1.13 0.72 -3.50 0.99 -2.24 -1.26 -4.85 114.28 103.01 3kr4 n THR 97 Ca 0.11 -0.86 -0.15 0.00 -2.27 0.00 0.00 64.05 60.89 3kr4 n THR 97 Cb 0.48 0.68 -0.04 0.00 -2.10 0.00 0.00 70.33 69.34 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 -0.57 -0.20 3.42 1.04 -1.26 -4.63 113.70 110.63 3kr4 s SER 98 Ca 0.12 0.29 -0.28 0.00 0.48 0.00 0.00 55.95 56.56 3kr4 s SER 98 Cb 0.07 0.55 -0.00 0.00 0.10 0.00 0.00 66.02 66.74 3kr4 s SER 98 CO 0.09 -0.78 0.95 -0.63 0.98 0.00 0.00 173.24 173.85 3kr4 s ILE 99 N -2.54 4.77 0.20 -1.02 1.01 -1.25 -4.89 121.20 117.49 3kr4 s ILE 99 Ca -0.05 1.87 -0.31 0.00 0.00 0.00 0.00 60.65 62.16 3kr4 s ILE 99 Cb -0.01 -4.24 -0.09 0.00 0.01 0.00 0.00 42.46 38.13 3kr4 s ILE 99 CO -0.02 -0.09 1.44 -2.16 0.00 0.00 0.00 174.94 174.11 3kr4 s PRO 100 N 2.71 4.28 -0.06 2.79 0.04 -1.26 -5.01 135.00 138.50 3kr4 s PRO 100 Ca 0.42 2.24 0.02 0.00 0.04 0.00 0.00 61.00 63.71 3kr4 s PRO 100 Cb -0.16 -3.16 0.02 0.00 0.04 0.00 0.00 34.50 31.24 3kr4 s PRO 100 CO 0.10 -0.44 -0.10 0.42 0.04 0.00 0.00 177.00 177.02 3kr4 s ILE 101 N 0.45 0.97 -0.22 0.56 -1.09 -1.26 -4.98 121.20 115.63 3kr4 s ILE 101 Ca 0.62 -0.38 -0.14 0.00 -2.23 0.00 0.00 60.65 58.52 3kr4 s ILE 101 Cb -0.41 -0.90 -0.04 0.00 -1.58 0.00 0.00 42.46 39.53 3kr4 s ILE 101 CO 0.38 0.32 0.31 -1.61 -1.23 0.00 0.00 174.94 173.11 3kr4 s GLU 102 N 0.70 4.12 -0.22 2.79 2.02 -1.26 -4.96 118.70 121.89 3kr4 s GLU 102 Ca -0.14 0.02 -0.17 0.00 0.02 0.00 0.00 54.97 54.71 3kr4 s GLU 102 Cb -0.15 -3.55 -0.13 0.00 0.10 0.00 0.00 34.13 30.40 3kr4 s GLU 102 CO 0.03 -0.03 -0.12 0.66 0.02 0.00 0.00 175.26 175.82 3kr4 n TYR 103 N 4.49 0.49 -2.72 1.61 4.02 -1.26 -4.85 117.16 118.94 3kr4 n TYR 103 Ca -0.11 0.21 -0.43 0.00 -0.01 0.00 0.00 57.90 57.57 3kr4 n TYR 103 Cb 0.51 -0.95 -0.03 0.00 -0.02 0.00 0.00 39.34 38.85 3kr4 n TYR 103 CO 0.00 0.00 0.00 -0.80 -1.01 0.00 0.00 176.86 175.05 3kr4 s ASN 104 N -6.86 6.56 0.31 7.72 -0.87 -1.26 -5.03 114.94 115.50 3kr4 s ASN 104 Ca -0.31 0.28 0.09 0.00 -1.57 0.00 0.00 52.86 51.35 3kr4 s ASN 104 Cb 0.09 -2.49 -0.05 0.00 -0.02 0.00 0.00 41.25 38.78 3kr4 s ASN 104 CO 0.49 -1.14 0.04 0.42 -2.57 0.00 0.00 177.10 174.34 3kr4 s THR 105 N 4.05 3.11 0.46 1.60 -4.23 -1.26 -5.00 115.64 114.37 3kr4 s THR 105 Ca 0.42 -1.87 0.17 0.00 -1.18 0.00 0.00 61.69 59.23 3kr4 s THR 105 Cb -0.09 -2.86 0.35 0.00 1.34 0.00 0.00 72.50 71.24 3kr4 s THR 105 CO 0.29 -0.28 1.98 -0.65 -0.54 0.00 0.00 174.62 175.42 3kr4 h PRO 106 N 1.77 0.27 -0.97 3.99 0.11 -2.00 -1.10 132.00 134.07 3kr4 h PRO 106 Ca -0.44 -0.02 0.18 0.00 0.11 0.00 0.00 66.00 65.83 3kr4 h PRO 106 Cb 1.25 -0.06 -0.10 0.00 0.11 0.00 0.00 31.00 32.20 3kr4 h PRO 106 CO 0.63 0.18 0.57 0.82 -0.21 0.00 0.00 178.00 179.98 3kr4 h ILE 107 N 0.27 0.72 0.00 4.15 1.08 -1.94 0.14 117.51 121.93 3kr4 h ILE 107 Ca 0.27 -0.25 0.00 0.00 -0.39 0.00 0.00 64.86 64.49 3kr4 h ILE 107 Cb 0.69 -0.09 0.00 0.00 -3.07 0.00 0.00 36.82 34.36 3kr4 h ILE 107 CO -0.06 0.13 0.00 0.45 -0.69 0.00 0.00 178.15 177.99 3kr4 h HIS 108 N 0.74 0.00 -0.02 1.37 3.86 -1.59 -2.47 115.15 117.04 3kr4 h HIS 108 Ca 0.55 0.00 0.00 0.00 -1.16 0.00 0.00 60.37 59.76 3kr4 h HIS 108 Cb 0.82 0.00 0.00 0.00 1.06 0.00 0.00 27.41 29.29 3kr4 h HIS 108 CO -0.03 0.00 -0.05 -0.25 0.86 0.00 0.00 177.93 178.46 3kr4 n ASP 109 N -2.71 1.69 -4.63 2.45 8.00 0.48 -4.87 116.55 116.95 3kr4 n ASP 109 Ca -0.01 -1.50 -0.43 0.00 0.71 0.00 0.00 54.79 53.56 3kr4 n ASP 109 Cb 0.12 0.03 -0.03 0.00 -0.02 0.00 0.00 41.12 41.22 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 -2.08 4.54 -0.07 0.53 1.01 -0.93 -4.77 121.20 119.44 3kr4 s ILE 110 Ca 0.34 1.59 -0.30 0.00 0.00 0.00 0.00 60.65 62.28 3kr4 s ILE 110 Cb 0.21 -4.38 -0.03 0.00 0.01 0.00 0.00 42.46 38.27 3kr4 s ILE 110 CO 0.36 -0.48 1.17 -0.75 0.00 0.00 0.00 174.94 175.24 3kr4 s LYS 111 N 3.57 4.36 -0.18 2.79 2.20 -0.14 -4.89 119.74 127.45 3kr4 s LYS 111 Ca 0.43 1.62 -0.05 0.00 -0.36 0.00 0.00 55.97 57.61 3kr4 s LYS 111 Cb -0.12 -3.56 -0.03 0.00 -1.51 0.00 0.00 37.83 32.61 3kr4 s LYS 111 CO 0.16 -0.43 0.00 0.08 -0.36 0.00 0.00 175.35 174.80 3kr4 s VAL 112 N 2.20 4.08 -0.05 4.02 1.01 -1.26 -0.73 120.40 129.66 3kr4 s VAL 112 Ca 0.54 -0.28 0.04 0.00 0.00 0.00 0.00 61.98 62.29 3kr4 s VAL 112 Cb -0.23 -2.83 -0.00 0.00 0.00 0.00 0.00 36.38 33.32 3kr4 s VAL 112 CO 0.21 0.45 -0.17 -1.10 0.00 0.00 0.00 175.10 174.49 3kr4 s GLN 113 N 0.71 1.93 -0.11 2.72 -1.52 -0.31 -4.99 119.66 118.10 3kr4 s GLN 113 Ca 0.00 -0.62 0.01 0.00 -1.95 0.00 0.00 55.36 52.81 3kr4 s GLN 113 Cb -0.14 -1.63 -0.01 0.00 -0.22 0.00 0.00 33.01 31.00 3kr4 s GLN 113 CO 0.02 0.21 -0.15 0.14 -0.25 0.00 0.00 175.29 175.26 3kr4 s VAL 114 N 0.17 2.89 0.13 1.09 -7.23 -1.26 -0.49 120.40 115.70 3kr4 s VAL 114 Ca -0.07 -0.73 0.10 0.00 -1.81 0.00 0.00 61.98 59.46 3kr4 s VAL 114 Cb -0.13 -2.18 -0.04 0.00 0.56 0.00 0.00 36.38 34.59 3kr4 s VAL 114 CO 0.03 0.54 -0.24 -0.31 -0.31 0.00 0.00 175.10 174.82 3kr4 s TYR 115 N 0.13 2.09 0.29 2.82 1.51 0.34 -4.93 117.35 119.60 3kr4 s TYR 115 Ca -0.07 -0.40 -0.29 0.00 -1.01 0.00 0.00 57.07 55.30 3kr4 s TYR 115 Cb -0.15 -1.12 -0.10 0.00 -0.11 0.00 0.00 41.96 40.48 3kr4 s TYR 115 CO 0.05 0.31 1.24 0.34 -1.11 0.00 0.00 175.55 176.38 3kr4 s ASP 116 N -2.11 6.95 0.49 2.29 2.15 -1.25 -1.19 116.67 123.99 3kr4 s ASP 116 Ca 0.12 2.50 0.25 0.00 0.43 0.00 0.00 52.55 55.85 3kr4 s ASP 116 Cb -0.09 -2.63 1.25 0.00 -0.30 0.00 0.00 42.92 41.15 3kr4 s ASP 116 CO 0.06 -0.41 1.99 0.40 -0.17 0.00 0.00 175.17 177.04 3kr4 h ILE 117 N 3.21 0.65 -0.66 4.11 2.04 -1.78 -3.33 117.51 121.76 3kr4 h ILE 117 Ca -0.47 -0.73 0.15 0.00 1.00 0.00 0.00 64.86 64.81 3kr4 h ILE 117 Cb 1.22 1.46 -0.04 0.00 -0.74 0.00 0.00 36.82 38.73 3kr4 h ILE 117 CO 0.68 0.17 0.45 0.11 0.00 0.00 0.00 178.15 179.56 3kr4 h LYS 118 N 0.00 0.21 -0.62 2.37 1.79 -1.91 -0.93 116.57 117.48 3kr4 h LYS 118 Ca -0.00 -0.01 0.00 0.00 -2.18 0.00 0.00 60.65 58.46 3kr4 h LYS 118 Cb 0.45 -0.05 0.00 0.00 -1.58 0.00 0.00 32.23 31.05 3kr4 h LYS 118 CO 0.02 0.14 0.00 0.41 -1.08 0.00 0.00 179.45 178.94 3kr4 n GLY 119 N -1.58 2.09 0.38 3.86 0.00 -1.25 -5.03 105.19 103.65 3kr4 n GLY 119 Ca 0.12 -0.67 0.05 0.00 0.00 0.00 0.00 46.02 45.52 3kr4 n GLY 119 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3kr4 n GLY 120 N 1.10 -2.38 3.72 -0.02 0.00 -0.35 -4.97 105.19 102.29 3kr4 n GLY 120 Ca 0.21 -1.38 -0.32 0.00 0.00 0.00 0.00 46.02 44.53 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 -1.84 6.19 -0.82 0.00 0.01 -1.26 -1.05 114.94 116.16 3kr4 s ASN 122 Ca 0.23 0.20 0.02 0.00 -0.71 0.00 0.00 52.86 52.60 3kr4 s ASN 122 Cb -0.12 -2.16 0.26 0.00 0.41 0.00 0.00 41.25 39.65 3kr4 s ASN 122 CO 0.14 -0.04 0.98 0.52 -1.51 0.00 0.00 177.10 177.19 3kr4 n VAL 123 N 4.64 3.38 -0.03 1.60 0.31 -1.26 -4.81 118.33 122.16 3kr4 n VAL 123 Ca -0.12 -5.42 -0.17 0.00 -0.01 0.00 0.00 64.34 58.62 3kr4 n VAL 123 Cb 0.52 -2.14 -0.14 0.00 -0.91 0.00 0.00 33.84 31.16 3kr4 n VAL 123 CO 0.00 0.00 0.00 -0.62 -1.32 0.00 0.00 176.83 174.89 3kr4 n GLU 124 N 1.28 0.71 -3.77 5.55 4.71 -1.26 -4.93 120.64 122.92 3kr4 n GLU 124 Ca 0.27 0.23 -0.10 0.00 -0.01 0.00 0.00 57.16 57.56 3kr4 n GLU 124 Cb 0.38 -1.68 -0.06 0.00 -1.01 0.00 0.00 31.44 29.06 3kr4 n GLU 124 CO 0.00 0.00 0.00 -1.83 0.09 0.00 0.00 177.13 175.39 3kr4 s GLU 125 N -2.56 1.01 3.32 3.49 -1.05 -1.26 -4.90 118.70 116.75 3kr4 s GLU 125 Ca -0.20 -0.88 0.00 0.00 -0.15 0.00 0.00 54.97 53.74 3kr4 s GLU 125 Cb 0.07 0.41 0.00 0.00 -0.44 0.00 0.00 34.13 34.17 3kr4 s GLU 125 CO 0.76 -0.37 0.00 0.41 0.95 0.00 0.00 175.26 177.01 3kr4 n GLY 126 N -0.17 0.97 3.75 -3.83 0.00 -1.26 -4.79 105.19 99.86 3kr4 n GLY 126 Ca -0.14 -0.76 -0.35 0.00 0.00 0.00 0.00 46.02 44.77 3kr4 n GLY 126 CO 0.00 0.00 0.00 -2.27 0.00 0.00 0.00 173.32 171.05 3kr4 s LEU 127 N 0.00 4.10 -0.14 0.99 2.96 -0.44 -2.82 118.68 123.32 3kr4 s LEU 127 Ca 0.00 0.26 0.02 0.00 -0.22 0.00 0.00 54.13 54.19 3kr4 s LEU 127 Cb 0.00 -2.02 0.01 0.00 0.50 0.00 0.00 46.19 44.68 3kr4 s LEU 127 CO 0.00 0.27 -0.21 -0.89 -1.32 0.00 0.00 176.35 174.20 3kr4 s THR 128 N -0.19 1.97 -0.13 3.68 2.01 0.61 -0.85 115.64 122.75 3kr4 s THR 128 Ca 0.09 -0.92 0.03 0.00 0.31 0.00 0.00 61.69 61.20 3kr4 s THR 128 Cb -0.12 -1.75 0.00 0.00 0.01 0.00 0.00 72.50 70.64 3kr4 s THR 128 CO 0.01 0.53 -0.22 -0.63 -0.69 0.00 0.00 174.62 173.62 3kr4 s ILE 129 N 0.89 2.17 -0.09 1.82 -1.09 -0.16 -0.96 121.20 123.77 3kr4 s ILE 129 Ca -0.06 -0.96 -0.17 0.00 -2.23 0.00 0.00 60.65 57.24 3kr4 s ILE 129 Cb -0.15 -1.86 -0.05 0.00 -1.58 0.00 0.00 42.46 38.83 3kr4 s ILE 129 CO -0.03 0.55 0.43 -0.36 -1.23 0.00 0.00 174.94 174.30 3kr4 s PHE 130 N 0.61 3.56 -0.44 3.97 0.40 -0.08 -0.54 117.98 125.47 3kr4 s PHE 130 Ca -0.12 0.87 -0.20 0.00 -0.60 0.00 0.00 56.93 56.89 3kr4 s PHE 130 Cb -0.16 -2.45 0.03 0.00 0.51 0.00 0.00 43.02 40.94 3kr4 s PHE 130 CO 0.03 0.30 0.59 -0.51 0.70 0.00 0.00 175.22 176.33 3kr4 s LEU 131 N 0.17 4.63 -0.01 -0.37 1.43 0.48 -0.82 118.68 124.19 3kr4 s LEU 131 Ca 0.24 -0.47 0.05 0.00 -1.03 0.00 0.00 54.13 52.92 3kr4 s LEU 131 Cb -0.15 -2.62 -0.01 0.00 0.03 0.00 0.00 46.19 43.43 3kr4 s LEU 131 CO 0.10 -0.74 -0.15 0.68 0.23 0.00 0.00 176.35 176.46 3kr4 s VAL 132 N 2.65 1.20 0.01 -1.59 -7.23 -1.04 -1.45 120.40 112.95 3kr4 s VAL 132 Ca 0.19 -0.65 0.00 0.00 -1.81 0.00 0.00 61.98 59.72 3kr4 s VAL 132 Cb -0.15 -1.00 -0.00 0.00 0.56 0.00 0.00 36.38 35.79 3kr4 s VAL 132 CO 0.17 0.34 0.00 -0.46 -0.31 0.00 0.00 175.10 174.84 3kr4 n ASN 133 N 2.71 1.90 -3.29 4.85 0.23 -1.26 -0.07 115.26 120.33 3kr4 n ASN 133 Ca -0.14 -1.05 -0.09 0.00 -0.53 0.00 0.00 54.58 52.76 3kr4 n ASN 133 Cb 0.55 0.01 -0.05 0.00 -2.08 0.00 0.00 39.78 38.21 3kr4 n ASN 133 CO 0.00 0.00 0.00 0.21 -0.93 0.00 0.00 177.26 176.54 3kr4 s ASN 134 N -1.06 -0.01 0.00 0.53 3.84 -0.05 -4.80 114.94 113.38 3kr4 s ASN 134 Ca 0.00 -1.23 0.00 0.00 0.21 0.00 0.00 52.86 51.84 3kr4 s ASN 134 Cb 0.00 1.17 0.00 0.00 -0.55 0.00 0.00 41.25 41.87 3kr4 s ASN 134 CO 0.00 -0.22 0.81 -2.65 -2.79 0.00 0.00 177.10 172.25 3kr4 n PRO 135 N 4.32 0.49 0.00 0.43 -0.02 -1.25 -4.25 135.00 134.71 3kr4 n PRO 135 Ca 0.11 0.00 0.00 0.00 -2.02 0.00 0.00 63.50 61.59 3kr4 n PRO 135 Cb 0.50 -1.26 0.00 0.00 -0.02 0.00 0.00 33.50 32.73 3kr4 n PRO 135 CO 0.00 0.00 0.00 0.36 1.98 0.00 0.00 175.50 177.84 3kr4 n LYS 137 N 1.42 0.00 -2.04 -0.52 2.85 -1.26 -5.05 118.16 113.56 3kr4 n LYS 137 Ca 0.00 0.00 -0.42 0.00 -1.05 0.00 0.00 58.31 56.84 3kr4 n LYS 137 Cb 0.24 0.00 -0.03 0.00 -0.65 0.00 0.00 35.03 34.60 3kr4 n LYS 137 CO 0.00 0.00 0.00 -1.21 -0.05 0.00 0.00 177.40 176.14 3kr4 s GLU 138 N 0.00 4.27 -0.78 -1.58 8.01 -1.26 -2.32 118.70 125.03 3kr4 s GLU 138 Ca 0.00 2.25 -0.07 0.00 0.01 0.00 0.00 54.97 57.16 3kr4 s GLU 138 Cb 0.00 -3.17 0.06 0.00 -4.31 0.00 0.00 34.13 26.72 3kr4 s GLU 138 CO 0.00 -0.48 0.22 0.09 0.01 0.00 0.00 175.26 175.10 3kr4 n ASN 139 N 3.39 -2.11 -2.78 -0.19 5.03 -1.26 -4.95 115.26 112.39 3kr4 n ASN 139 Ca 0.11 -0.07 -0.11 0.00 0.87 0.00 0.00 54.58 55.37 3kr4 n ASN 139 Cb 0.40 -1.86 0.08 0.00 -1.02 0.00 0.00 39.78 37.39 3kr4 n ASN 139 CO 0.00 0.00 0.00 0.61 -1.83 0.00 0.00 177.26 176.04 3kr4 n GLY 140 N -0.79 -1.67 3.79 7.41 0.00 -0.98 -4.34 105.19 108.61 3kr4 n GLY 140 Ca 0.00 -1.62 -0.31 0.00 0.00 0.00 0.00 46.02 44.09 3kr4 n GLY 140 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 3kr4 s PRO 141 N -4.06 2.71 0.15 1.61 0.04 -1.26 -1.62 135.00 132.57 3kr4 s PRO 141 Ca 0.28 1.12 -0.30 0.00 0.04 0.00 0.00 61.00 62.15 3kr4 s PRO 141 Cb -0.01 -1.96 -0.07 0.00 0.04 0.00 0.00 34.50 32.50 3kr4 s PRO 141 CO 0.20 -1.28 1.12 0.08 0.04 0.00 0.00 177.00 177.16 3kr4 s VAL 142 N -2.82 3.91 -0.05 -0.36 1.01 0.60 -4.64 120.40 118.05 3kr4 s VAL 142 Ca 0.61 1.58 -0.02 0.00 0.00 0.00 0.00 61.98 64.15 3kr4 s VAL 142 Cb -0.16 -4.01 0.04 0.00 0.00 0.00 0.00 36.38 32.25 3kr4 s VAL 142 CO 0.51 0.24 0.09 -0.54 0.00 0.00 0.00 175.10 175.40 3kr4 s LYS 143 N -0.05 -0.00 -0.19 2.72 1.02 -1.26 -3.31 119.74 118.67 3kr4 s LYS 143 Ca 0.51 0.35 -0.08 0.00 0.02 0.00 0.00 55.97 56.77 3kr4 s LYS 143 Cb -0.29 -0.30 -0.04 0.00 -0.52 0.00 0.00 37.83 36.68 3kr4 s LYS 143 CO 0.34 -0.23 0.10 0.42 -0.92 0.00 0.00 175.35 175.05 3kr4 s ILE 144 N 1.59 5.10 -0.03 2.17 -1.09 -1.26 -4.96 121.20 122.72 3kr4 s ILE 144 Ca -0.04 0.08 0.15 0.00 -2.23 0.00 0.00 60.65 58.61 3kr4 s ILE 144 Cb -0.12 -3.31 -0.24 0.00 -1.58 0.00 0.00 42.46 37.22 3kr4 s ILE 144 CO -0.04 0.46 0.33 -1.54 -1.23 0.00 0.00 174.94 172.92 3kr4 n SER 145 N 3.42 1.50 -4.77 3.58 3.41 -1.26 -4.95 113.62 114.55 3kr4 n SER 145 Ca -0.17 0.00 -0.40 0.00 -0.26 0.00 0.00 58.87 58.04 3kr4 n SER 145 Cb 0.52 1.67 -0.03 0.00 -0.26 0.00 0.00 64.21 66.11 3kr4 n SER 145 CO 0.00 0.00 0.00 -0.44 -0.16 0.00 0.00 175.04 174.44 3kr4 s SER 146 N -3.80 6.94 0.33 4.04 0.01 -1.26 -5.01 113.70 114.95 3kr4 s SER 146 Ca -0.06 2.51 -0.27 0.00 1.31 0.00 0.00 55.95 59.44 3kr4 s SER 146 Cb 0.10 -2.64 -0.09 0.00 0.21 0.00 0.00 66.02 63.60 3kr4 s SER 146 CO 0.64 -0.40 1.05 -1.59 0.41 0.00 0.00 173.24 173.35 3kr4 s LYS 147 N -1.70 4.44 -0.02 12.44 0.00 -1.26 -4.95 119.74 128.68 3kr4 s LYS 147 Ca 0.48 1.62 0.06 0.00 0.00 0.00 0.00 55.97 58.13 3kr4 s LYS 147 Cb -0.36 -2.88 -0.01 0.00 0.00 0.00 0.00 37.83 34.57 3kr4 s LYS 147 CO 0.47 0.08 -0.20 0.08 0.00 0.00 0.00 175.35 175.79 3kr4 s VAL 148 N -1.41 1.57 -0.41 1.79 1.01 -1.26 -0.82 120.40 120.86 3kr4 s VAL 148 Ca 0.51 -0.84 -0.03 0.00 0.00 0.00 0.00 61.98 61.62 3kr4 s VAL 148 Cb -0.26 -1.31 0.14 0.00 0.00 0.00 0.00 36.38 34.94 3kr4 s VAL 148 CO 0.33 0.44 2.46 0.59 0.00 0.00 0.00 175.10 178.92 3kr4 n ASN 149 N 2.69 6.53 -3.66 3.32 3.02 -0.22 -4.76 115.26 122.19 3kr4 n ASN 149 Ca -0.16 -3.18 -0.10 0.00 -0.03 0.00 0.00 54.58 51.11 3kr4 n ASN 149 Cb 0.53 -1.16 -0.11 0.00 -0.61 0.00 0.00 39.78 38.44 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 0.19 -0.05 0.14 6.41 2.15 -1.26 -4.83 116.67 119.41 3kr4 s ASP 150 Ca 0.49 0.86 -0.16 0.00 0.43 0.00 0.00 52.55 54.16 3kr4 s ASP 150 Cb 0.34 1.14 -0.00 0.00 -0.30 0.00 0.00 42.92 44.10 3kr4 s ASP 150 CO -0.13 -0.23 1.73 0.07 -0.17 0.00 0.00 175.17 176.43 3kr4 h LYS 151 N 8.21 0.56 -0.05 4.34 2.10 -1.99 0.18 116.57 129.92 3kr4 h LYS 151 Ca -0.15 -0.07 0.01 0.00 -2.00 0.00 0.00 60.65 58.44 3kr4 h LYS 151 Cb 1.11 -0.10 -0.01 0.00 -0.90 0.00 0.00 32.23 32.32 3kr4 h LYS 151 CO 0.13 0.47 -0.03 -0.56 -2.00 0.00 0.00 179.45 177.46 3kr4 h GLN 152 N 0.50 -0.02 -0.69 0.07 3.07 -1.91 -1.10 115.11 115.03 3kr4 h GLN 152 Ca 0.14 0.00 -0.07 0.00 0.09 0.00 0.00 58.65 58.81 3kr4 h GLN 152 Cb 0.09 0.01 -0.03 0.00 0.08 0.00 0.00 27.48 27.63 3kr4 h GLN 152 CO -0.02 -0.02 0.15 0.28 0.09 0.00 0.00 178.83 179.31 3kr4 h VAL 153 N -0.02 1.26 -0.92 1.86 2.07 -1.83 -2.23 116.25 116.44 3kr4 h VAL 153 Ca 0.03 -1.00 0.11 0.00 0.82 0.00 0.00 66.70 66.66 3kr4 h VAL 153 Cb 0.07 0.57 -0.07 0.00 -1.52 0.00 0.00 31.29 30.34 3kr4 h VAL 153 CO -0.07 0.38 0.59 0.28 0.02 0.00 0.00 177.57 178.77 3kr4 h SER 154 N 1.05 0.80 -0.09 0.57 0.02 -0.32 -1.03 113.55 114.55 3kr4 h SER 154 Ca 0.22 0.03 -0.00 0.00 -0.84 0.00 0.00 61.79 61.19 3kr4 h SER 154 Cb 0.40 -0.13 -0.00 0.00 0.14 0.00 0.00 62.40 62.80 3kr4 h SER 154 CO 0.01 0.45 0.04 -0.08 -1.14 0.00 0.00 176.83 176.11 3kr4 h GLU 155 N 0.87 0.13 -0.98 3.45 4.57 -0.64 -2.48 114.58 119.51 3kr4 h GLU 155 Ca 0.44 -0.02 0.15 0.00 -1.18 0.00 0.00 59.36 58.75 3kr4 h GLU 155 Cb 0.49 -0.02 -0.10 0.00 -0.16 0.00 0.00 28.75 28.96 3kr4 h GLU 155 CO -0.20 0.21 0.59 0.35 -1.18 0.00 0.00 179.01 178.78 3kr4 h PHE 156 N 0.02 1.05 -0.08 0.92 3.57 -0.80 -2.08 116.94 119.55 3kr4 h PHE 156 Ca 0.03 0.03 0.00 0.00 3.53 0.00 0.00 57.97 61.56 3kr4 h PHE 156 Cb 0.12 -0.32 0.00 0.00 2.79 0.00 0.00 35.95 38.54 3kr4 h PHE 156 CO -0.03 0.32 0.00 1.28 -2.23 0.00 0.00 178.31 177.65 3kr4 n LEU 157 N -4.72 1.49 -4.67 0.59 4.77 -0.48 -4.45 117.00 109.53 3kr4 n LEU 157 Ca 0.20 -0.56 -0.39 0.00 -0.03 0.00 0.00 56.01 55.23 3kr4 n LEU 157 Cb 0.46 -0.05 0.03 0.00 -2.33 0.00 0.00 43.42 41.53 3kr4 n LEU 157 CO 0.24 0.28 0.77 0.29 -1.33 0.00 0.00 177.39 177.63 3kr4 n LYS 158 N 0.18 1.45 -0.29 3.23 4.76 -0.78 -4.56 118.16 122.15 3kr4 n LYS 158 Ca 0.18 0.53 0.12 0.00 -2.87 0.00 0.00 58.31 56.27 3kr4 n LYS 158 Cb 0.33 -2.33 0.28 0.00 -1.84 0.00 0.00 35.03 31.48 3kr4 n LYS 158 CO 0.00 0.00 0.00 -0.44 -1.37 0.00 0.00 177.40 175.59 3kr4 h ASP 159 N 1.31 0.22 -0.87 4.39 5.19 -1.90 -1.44 116.42 123.31 3kr4 h ASP 159 Ca -0.48 0.16 0.02 0.00 -0.62 0.00 0.00 57.03 56.11 3kr4 h ASP 159 Cb 1.33 0.17 -0.05 0.00 0.18 0.00 0.00 39.33 40.95 3kr4 h ASP 159 CO 0.56 -0.03 0.58 -0.33 -3.12 0.00 0.00 179.24 176.89 3kr4 h GLU 160 N 0.35 1.10 0.03 3.56 3.07 -1.95 0.98 114.58 121.73 3kr4 h GLU 160 Ca 0.53 -0.07 -0.07 0.00 -0.50 0.00 0.00 59.36 59.26 3kr4 h GLU 160 Cb 1.01 -0.25 0.01 0.00 -0.84 0.00 0.00 28.75 28.68 3kr4 h GLU 160 CO -0.54 0.73 -0.28 -0.97 -1.40 0.00 0.00 179.01 176.54 3kr4 h ASN 161 N 1.14 0.19 0.18 1.42 -1.24 -1.62 -3.33 115.58 112.31 3kr4 h ASN 161 Ca 0.33 -0.91 -0.03 0.00 0.71 0.00 0.00 56.30 56.41 3kr4 h ASN 161 Cb -0.05 -0.06 -0.00 0.00 0.73 0.00 0.00 38.32 38.93 3kr4 h ASN 161 CO -0.09 1.08 -0.14 0.24 -1.29 0.00 0.00 177.43 177.23 3kr4 h MET 162 N -0.68 0.00 -0.35 6.67 2.86 -1.03 -2.56 114.93 119.84 3kr4 h MET 162 Ca -0.05 0.00 0.10 0.00 -2.06 0.00 0.00 59.70 57.70 3kr4 h MET 162 Cb 1.15 0.00 -0.01 0.00 0.06 0.00 0.00 31.60 32.80 3kr4 h MET 162 CO 0.05 0.14 0.35 0.93 1.06 0.00 0.00 176.91 179.44 3kr4 h GLU 163 N 0.00 0.00 0.00 1.72 3.07 -0.80 -1.43 114.58 117.14 3kr4 h GLU 163 Ca -0.00 0.00 0.00 0.00 -0.50 0.00 0.00 59.36 58.86 3kr4 h GLU 163 Cb 0.27 0.00 0.00 0.00 -0.84 0.00 0.00 28.75 28.18 3kr4 h GLU 163 CO 0.02 0.00 0.00 1.63 -1.40 0.00 0.00 179.01 179.26 3kr4 n LYS 164 N -3.86 0.16 -4.36 2.33 5.02 -0.97 -4.66 118.16 111.82 3kr4 n LYS 164 Ca 0.06 0.13 -0.28 0.00 -2.02 0.00 0.00 58.31 56.20 3kr4 n LYS 164 Cb 0.51 -1.50 -0.11 0.00 -0.02 0.00 0.00 35.03 33.91 3kr4 n LYS 164 CO 0.00 0.00 0.00 -0.06 -0.52 0.00 0.00 177.40 176.82 3kr4 s PHE 165 N -2.76 2.44 0.29 2.13 0.40 -0.54 -5.06 117.98 114.88 3kr4 s PHE 165 Ca 0.15 -0.30 0.08 0.00 -0.60 0.00 0.00 56.93 56.25 3kr4 s PHE 165 Cb 0.13 -1.23 -0.06 0.00 0.51 0.00 0.00 43.02 42.37 3kr4 s PHE 165 CO 0.32 0.47 -0.09 0.54 0.70 0.00 0.00 175.22 177.16 3kr4 s ASN 166 N -2.56 3.05 0.00 1.36 2.20 -1.26 -0.29 114.94 117.44 3kr4 s ASN 166 Ca 0.21 -1.16 0.21 0.00 -0.94 0.00 0.00 52.86 51.18 3kr4 s ASN 166 Cb -0.09 -0.22 0.55 0.00 -2.00 0.00 0.00 41.25 39.49 3kr4 s ASN 166 CO 0.11 -0.26 1.47 1.33 -2.94 0.00 0.00 177.10 176.81 3kr4 n VAL 167 N -0.62 0.73 -1.60 3.54 0.24 -0.64 -4.71 118.33 115.28 3kr4 n VAL 167 Ca -0.06 -0.81 -0.60 0.00 -2.04 0.00 0.00 64.34 60.83 3kr4 n VAL 167 Cb 0.63 0.59 -0.08 0.00 -1.47 0.00 0.00 33.84 33.51 3kr4 n VAL 167 CO 0.00 0.00 0.00 1.17 -2.14 0.00 0.00 176.83 175.86 3kr4 n LYS 168 N 1.38 0.30 -1.63 7.34 3.00 -1.26 0.24 118.16 127.54 3kr4 n LYS 168 Ca 0.21 0.11 -0.56 0.00 -0.00 0.00 0.00 58.31 58.07 3kr4 n LYS 168 Cb 0.56 -1.65 -0.07 0.00 0.00 0.00 0.00 35.03 33.86 3kr4 n LYS 168 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 177.40 177.29 3kr4 n LEU 169 N 2.68 2.27 0.00 3.14 7.94 -1.26 -0.70 117.00 131.06 3kr4 n LEU 169 Ca 0.23 0.92 0.00 0.00 -1.11 0.00 0.00 56.01 56.05 3kr4 n LEU 169 Cb 0.07 -1.15 0.00 0.00 0.53 0.00 0.00 43.42 42.86 3kr4 n LEU 169 CO 0.70 -0.49 0.00 0.61 -1.11 0.00 0.00 177.39 177.10 3kr4 n GLY 170 N 4.90 0.53 3.76 -3.96 0.00 0.15 -4.95 105.19 105.62 3kr4 n GLY 170 Ca 0.31 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.92 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 -2.15 2.84 0.05 2.61 2.01 0.12 -4.69 115.64 116.42 3kr4 s THR 171 Ca 0.00 0.79 -0.07 0.00 0.31 0.00 0.00 61.69 62.72 3kr4 s THR 171 Cb 0.00 -3.50 -0.01 0.00 0.01 0.00 0.00 72.50 69.00 3kr4 s THR 171 CO 0.00 0.17 0.14 -0.94 -0.69 0.00 0.00 174.62 173.30 3kr4 s SER 172 N -0.23 0.13 -0.10 3.53 1.04 -1.26 0.81 113.70 117.61 3kr4 s SER 172 Ca 0.52 -0.51 -0.17 0.00 0.48 0.00 0.00 55.95 56.27 3kr4 s SER 172 Cb -0.39 0.26 0.04 0.00 0.10 0.00 0.00 66.02 66.03 3kr4 s SER 172 CO 0.48 -0.56 0.43 -0.54 0.98 0.00 0.00 173.24 174.03 3kr4 s LYS 173 N -2.80 0.63 -0.04 4.02 -0.14 -1.15 -5.02 119.74 115.24 3kr4 s LYS 173 Ca -0.03 0.31 -0.17 0.00 -1.36 0.00 0.00 55.97 54.72 3kr4 s LYS 173 Cb 0.00 0.29 0.03 0.00 -1.68 0.00 0.00 37.83 36.48 3kr4 s LYS 173 CO -0.05 -0.13 0.37 -3.38 -0.76 0.00 0.00 175.35 171.39 3kr4 s HIS 174 N -0.43 -0.28 -0.01 3.18 -3.43 -1.26 -1.70 115.29 111.37 3kr4 s HIS 174 Ca -0.06 0.48 0.03 0.00 -0.80 0.00 0.00 55.06 54.71 3kr4 s HIS 174 Cb -0.03 0.14 -0.01 0.00 -1.43 0.00 0.00 32.58 31.25 3kr4 s HIS 174 CO 0.03 -0.40 -0.10 -0.06 -2.00 0.00 0.00 174.74 172.22 3kr4 s PHE 175 N -1.11 0.88 0.26 0.38 0.08 0.36 -4.93 117.98 113.89 3kr4 s PHE 175 Ca -0.11 -0.17 -0.20 0.00 0.12 0.00 0.00 56.93 56.57 3kr4 s PHE 175 Cb -0.04 -0.57 -0.09 0.00 -0.57 0.00 0.00 43.02 41.75 3kr4 s PHE 175 CO 0.05 -0.02 0.76 0.71 -0.10 0.00 0.00 175.22 176.62 3kr4 s TYR 176 N -0.20 3.60 0.21 0.36 2.02 -1.26 -0.53 117.35 121.54 3kr4 s TYR 176 Ca 0.03 1.42 -0.23 0.00 -0.37 0.00 0.00 57.07 57.92 3kr4 s TYR 176 Cb -0.04 -2.65 0.05 0.00 -0.40 0.00 0.00 41.96 38.91 3kr4 s TYR 176 CO -0.00 0.26 0.83 0.00 -1.57 0.00 0.00 175.55 175.07 3kr4 s MET 177 N -2.20 1.46 -0.22 -0.62 0.23 -0.07 -4.99 119.30 112.89 3kr4 s MET 177 Ca 0.46 -0.79 -0.11 0.00 -1.03 0.00 0.00 55.69 54.22 3kr4 s MET 177 Cb -0.16 0.51 -0.05 0.00 -1.53 0.00 0.00 34.83 33.60 3kr4 s MET 177 CO 0.20 -0.67 0.19 -0.06 -2.03 0.00 0.00 175.02 172.66 3kr4 s PHE 178 N -3.59 3.36 0.00 3.16 0.08 -1.26 -0.63 117.98 119.10 3kr4 s PHE 178 Ca 0.11 0.32 0.00 0.00 0.12 0.00 0.00 56.93 57.48 3kr4 s PHE 178 Cb -0.03 -2.28 0.00 0.00 -0.57 0.00 0.00 43.02 40.14 3kr4 s PHE 178 CO 0.03 0.13 0.00 0.27 -0.10 0.00 0.00 175.22 175.55 3kr4 n ASN 179 N 4.06 -0.40 0.07 1.36 6.94 -0.33 -4.81 115.26 122.15 3kr4 n ASN 179 Ca -0.14 -0.42 0.01 0.00 -0.02 0.00 0.00 54.58 54.01 3kr4 n ASN 179 Cb 0.52 0.00 0.35 0.00 -2.36 0.00 0.00 39.78 38.29 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 -0.40 0.33 -0.95 0.53 3.32 -1.91 -2.36 116.42 114.98 3kr4 h ASP 180 Ca 0.00 -0.07 -0.57 0.00 0.02 0.00 0.00 57.03 56.41 3kr4 h ASP 180 Cb 0.00 -0.09 -0.29 0.00 0.22 0.00 0.00 39.33 39.17 3kr4 h ASP 180 CO 0.00 0.46 0.66 0.59 -1.72 0.00 0.00 179.24 179.23 3kr4 n ASN 181 N -4.27 5.53 -2.47 6.45 3.02 -1.26 -4.89 115.26 117.36 3kr4 n ASN 181 Ca 0.00 -3.71 -0.12 0.00 -0.03 0.00 0.00 54.58 50.73 3kr4 n ASN 181 Cb 0.26 -0.87 -0.01 0.00 -0.61 0.00 0.00 39.78 38.56 3kr4 n ASN 181 CO 0.00 0.00 0.00 2.29 -2.62 0.00 0.00 177.26 176.93 3kr4 n LYS 182 N -1.03 -2.33 -3.37 3.52 2.85 -0.89 -4.96 118.16 111.96 3kr4 n LYS 182 Ca 0.59 0.55 -0.38 0.00 -1.05 0.00 0.00 58.31 58.01 3kr4 n LYS 182 Cb 1.15 -5.14 -0.06 0.00 -0.65 0.00 0.00 35.03 30.32 3kr4 n LYS 182 CO 0.00 0.00 0.00 -0.80 -0.05 0.00 0.00 177.40 176.55 3kr4 s ASN 183 N -2.05 6.89 -0.05 -5.58 0.02 -1.26 -4.82 114.94 108.10 3kr4 s ASN 183 Ca 0.01 1.06 -0.30 0.00 -1.02 0.00 0.00 52.86 52.61 3kr4 s ASN 183 Cb -0.01 -2.30 -0.04 0.00 0.02 0.00 0.00 41.25 38.92 3kr4 s ASN 183 CO 0.01 0.24 1.38 -0.55 0.02 0.00 0.00 177.10 178.20 3kr4 s SER 184 N -0.74 6.87 0.12 -1.22 0.15 -1.26 -1.19 113.70 116.43 3kr4 s SER 184 Ca 0.26 2.01 0.05 0.00 0.70 0.00 0.00 55.95 58.97 3kr4 s SER 184 Cb -0.18 -2.55 -0.04 0.00 -1.71 0.00 0.00 66.02 61.55 3kr4 s SER 184 CO 0.15 -0.74 -0.13 0.68 1.20 0.00 0.00 173.24 174.40 3kr4 s VAL 185 N 2.84 1.21 -0.04 4.45 -7.23 0.20 -4.50 120.40 117.32 3kr4 s VAL 185 Ca 0.62 -1.73 0.07 0.00 -1.81 0.00 0.00 61.98 59.13 3kr4 s VAL 185 Cb -0.29 -1.51 -0.01 0.00 0.56 0.00 0.00 36.38 35.13 3kr4 s VAL 185 CO 0.24 -0.49 -0.25 0.00 -0.31 0.00 0.00 175.10 174.29 3kr4 s ALA 186 N -2.33 2.11 -0.01 1.32 0.00 -1.13 -0.89 121.76 120.83 3kr4 s ALA 186 Ca 0.09 -1.05 0.02 0.00 0.00 0.00 0.00 51.96 51.03 3kr4 s ALA 186 Cb -0.04 -0.62 -0.00 0.00 0.00 0.00 0.00 23.12 22.46 3kr4 s ALA 186 CO 0.02 0.44 -0.08 0.08 0.00 0.00 0.00 175.76 176.22 3kr4 s VAL 187 N -0.29 0.69 0.21 0.00 1.01 0.31 -0.28 120.40 122.04 3kr4 s VAL 187 Ca 0.01 -0.34 -0.13 0.00 0.00 0.00 0.00 61.98 61.51 3kr4 s VAL 187 Cb -0.12 -0.60 0.05 0.00 0.00 0.00 0.00 36.38 35.71 3kr4 s VAL 187 CO 0.02 0.21 0.65 0.61 0.00 0.00 0.00 175.10 176.59 3kr4 n GLY 188 N 3.08 1.03 3.06 4.51 0.00 -0.13 -0.49 105.19 116.25 3kr4 n GLY 188 Ca -0.16 -1.14 -0.08 0.00 0.00 0.00 0.00 46.02 44.65 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 -3.65 0.37 -0.10 1.61 1.13 -0.69 -0.90 117.35 115.12 3kr4 s TYR 189 Ca 0.14 -0.78 0.02 0.00 -1.41 0.00 0.00 57.07 55.04 3kr4 s TYR 189 Cb -0.03 -0.27 -0.01 0.00 -1.10 0.00 0.00 41.96 40.55 3kr4 s TYR 189 CO 0.06 -0.31 -0.18 0.08 -2.51 0.00 0.00 175.55 172.69 3kr4 s VAL 190 N -2.82 2.66 0.08 -3.49 1.01 0.00 -2.91 120.40 114.93 3kr4 s VAL 190 Ca -0.03 -0.82 -0.31 0.00 0.00 0.00 0.00 61.98 60.82 3kr4 s VAL 190 Cb 0.00 -2.06 -0.07 0.00 0.00 0.00 0.00 36.38 34.24 3kr4 s VAL 190 CO -0.06 0.55 1.41 -0.83 0.00 0.00 0.00 175.10 176.17 3kr4 s GLY 191 N 0.10 1.92 -0.17 4.51 0.00 0.24 -2.49 107.32 111.43 3kr4 s GLY 191 Ca -0.08 1.06 0.16 0.00 0.00 0.00 0.00 44.72 45.86 3kr4 s GLY 191 CO 0.05 2.42 1.49 0.00 0.00 0.00 0.00 173.10 177.06 3kr4 n GLY 193 N -0.08 -0.80 0.15 0.00 0.00 0.14 -4.49 105.19 100.11 3kr4 n GLY 193 Ca 0.22 -1.17 0.03 0.00 0.00 0.00 0.00 46.02 45.11 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 -0.58 0.97 -4.72 1.61 7.64 -1.26 -0.87 113.62 116.40 3kr4 n SER 194 Ca 0.00 -0.98 -0.35 0.00 1.01 0.00 0.00 58.87 58.54 3kr4 n SER 194 Cb 0.00 0.50 -0.09 0.00 -1.01 0.00 0.00 64.21 63.62 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 -1.13 4.88 0.04 0.44 1.01 -1.26 -3.92 120.40 120.45 3kr4 s VAL 195 Ca 0.06 -0.02 -0.27 0.00 0.00 0.00 0.00 61.98 61.75 3kr4 s VAL 195 Cb 0.06 -3.14 -0.17 0.00 0.00 0.00 0.00 36.38 33.12 3kr4 s VAL 195 CO 0.18 0.54 1.41 0.00 0.00 0.00 0.00 175.10 177.24 3kr4 h ALA 196 N 5.82 -0.53 -2.16 5.51 0.00 -1.95 -3.40 119.26 122.55 3kr4 h ALA 196 Ca -0.46 -0.17 -0.60 0.00 0.00 0.00 0.00 54.91 53.69 3kr4 h ALA 196 Cb 1.19 0.20 -0.10 0.00 0.00 0.00 0.00 17.79 19.09 3kr4 h ALA 196 CO 0.63 -0.70 0.49 0.16 0.00 0.00 0.00 179.25 179.84 3kr4 s ASP 197 N -4.87 6.69 -0.03 0.00 3.84 -1.26 -4.77 116.67 116.26 3kr4 s ASP 197 Ca -0.15 0.66 -0.30 0.00 -0.00 0.00 0.00 52.55 52.76 3kr4 s ASP 197 Cb 0.03 -2.43 -0.02 0.00 -1.38 0.00 0.00 42.92 39.11 3kr4 s ASP 197 CO 0.58 -0.71 0.98 -0.76 -0.00 0.00 0.00 175.17 175.25 3kr4 s LEU 198 N 3.16 4.33 0.73 2.11 1.02 -1.26 -5.05 118.68 123.72 3kr4 s LEU 198 Ca 0.35 1.61 -0.11 0.00 0.02 0.00 0.00 54.13 56.00 3kr4 s LEU 198 Cb -0.13 -3.55 0.03 0.00 0.02 0.00 0.00 46.19 42.55 3kr4 s LEU 198 CO 0.15 -0.31 1.07 -0.94 0.02 0.00 0.00 176.35 176.34 3kr4 s SER 199 N 1.03 5.08 0.22 2.29 1.04 -1.26 -4.85 113.70 117.25 3kr4 s SER 199 Ca 0.50 1.56 -0.10 0.00 0.48 0.00 0.00 55.95 58.39 3kr4 s SER 199 Cb -0.20 -2.39 0.31 0.00 0.10 0.00 0.00 66.02 63.84 3kr4 s SER 199 CO 0.25 -1.63 1.32 1.21 0.98 0.00 0.00 173.24 175.36 3kr4 n GLU 200 N -3.24 -0.13 -0.21 4.02 0.00 -1.26 -0.97 120.64 118.85 3kr4 n GLU 200 Ca 0.08 1.31 -0.09 0.00 0.00 0.00 0.00 57.16 58.45 3kr4 n GLU 200 Cb 0.54 -1.95 0.02 0.00 0.00 0.00 0.00 31.44 30.05 3kr4 n GLU 200 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.13 177.13 3kr4 h ALA 201 N 1.47 0.79 -0.52 4.31 0.00 -1.94 -1.47 119.26 121.90 3kr4 h ALA 201 Ca 0.36 -0.31 -0.02 0.00 0.00 0.00 0.00 54.91 54.95 3kr4 h ALA 201 Cb 0.57 -0.22 -0.02 0.00 0.00 0.00 0.00 17.79 18.12 3kr4 h ALA 201 CO -0.86 0.62 0.25 -0.44 0.00 0.00 0.00 179.25 178.83 3kr4 h ASP 202 N 0.93 0.67 -0.16 0.00 3.45 -1.79 -2.33 116.42 117.18 3kr4 h ASP 202 Ca 0.17 -0.12 -0.10 0.00 0.43 0.00 0.00 57.03 57.40 3kr4 h ASP 202 Cb 0.55 -0.17 -0.01 0.00 -0.56 0.00 0.00 39.33 39.13 3kr4 h ASP 202 CO 0.03 0.60 -0.23 -0.03 -1.57 0.00 0.00 179.24 178.04 3kr4 h MET 203 N 0.69 0.61 -0.41 3.56 4.05 -0.79 -0.29 114.93 122.35 3kr4 h MET 203 Ca 0.18 -0.23 0.04 0.00 -0.28 0.00 0.00 59.70 59.41 3kr4 h MET 203 Cb 0.11 -0.03 -0.04 0.00 -0.80 0.00 0.00 31.60 30.83 3kr4 h MET 203 CO -0.02 0.79 0.17 0.87 0.23 0.00 0.00 176.91 178.95 3kr4 h LYS 204 N 0.54 0.34 -0.71 0.39 6.56 -1.16 -1.03 116.57 121.50 3kr4 h LYS 204 Ca 0.08 -0.02 -0.01 0.00 -1.06 0.00 0.00 60.65 59.64 3kr4 h LYS 204 Cb 0.69 -0.08 -0.03 0.00 -0.57 0.00 0.00 32.23 32.23 3kr4 h LYS 204 CO 0.05 0.23 0.41 0.00 -2.06 0.00 0.00 179.45 178.08 3kr4 h ARG 205 N 0.35 0.98 -0.03 3.15 3.08 -0.76 -0.18 114.38 120.97 3kr4 h ARG 205 Ca 0.18 -0.10 0.01 0.00 0.07 0.00 0.00 59.98 60.15 3kr4 h ARG 205 Cb 0.14 -0.20 -0.02 0.00 0.08 0.00 0.00 29.97 29.97 3kr4 h ARG 205 CO -0.16 0.71 -0.05 0.28 -1.07 0.00 0.00 179.97 179.67 3kr4 h VAL 206 N 0.97 0.85 -0.79 2.04 2.07 -0.85 -2.78 116.25 117.75 3kr4 h VAL 206 Ca 0.25 0.00 -0.01 0.00 0.82 0.00 0.00 66.70 67.76 3kr4 h VAL 206 Cb -0.00 0.85 -0.04 0.00 -1.52 0.00 0.00 31.29 30.58 3kr4 h VAL 206 CO -0.04 0.00 0.45 0.58 0.02 0.00 0.00 177.57 178.58 3kr4 h VAL 207 N -0.08 1.23 -0.56 2.57 2.07 -0.94 -1.87 116.25 118.66 3kr4 h VAL 207 Ca 0.03 -0.54 0.02 0.00 0.82 0.00 0.00 66.70 67.03 3kr4 h VAL 207 Cb 0.13 0.15 -0.03 0.00 -1.52 0.00 0.00 31.29 30.03 3kr4 h VAL 207 CO -0.08 0.25 0.37 -0.07 0.02 0.00 0.00 177.57 178.06 3kr4 h LEU 208 N 1.09 0.62 -0.21 2.57 3.38 -0.86 0.11 115.31 122.01 3kr4 h LEU 208 Ca 0.28 -0.01 -0.18 0.00 0.09 0.00 0.00 57.88 58.06 3kr4 h LEU 208 Cb 0.00 -0.15 0.00 0.00 0.09 0.00 0.00 40.66 40.61 3kr4 h LEU 208 CO -0.05 0.44 -0.57 -1.28 0.09 0.00 0.00 178.44 177.07 3kr4 h SER 209 N 0.72 0.86 -0.17 -0.43 0.87 -1.19 -0.65 113.55 113.57 3kr4 h SER 209 Ca 0.21 -0.57 0.00 0.00 -1.23 0.00 0.00 61.79 60.20 3kr4 h SER 209 Cb -0.02 -0.25 -0.01 0.00 -0.44 0.00 0.00 62.40 61.68 3kr4 h SER 209 CO -0.05 1.28 0.11 0.25 -0.53 0.00 0.00 176.83 177.90 3kr4 h LEU 210 N 0.48 0.20 -1.26 2.23 5.85 -0.77 -2.89 115.31 119.16 3kr4 h LEU 210 Ca -0.01 -0.02 -0.03 0.00 0.84 0.00 0.00 57.88 58.66 3kr4 h LEU 210 Cb 1.18 -0.05 -0.02 0.00 0.37 0.00 0.00 40.66 42.14 3kr4 h LEU 210 CO 0.12 0.16 0.17 0.58 -0.34 0.00 0.00 178.44 179.13 3kr4 h VAL 211 N 0.23 1.18 -1.00 1.05 2.07 -0.76 -1.65 116.25 117.36 3kr4 h VAL 211 Ca 0.06 -0.60 0.12 0.00 0.82 0.00 0.00 66.70 67.10 3kr4 h VAL 211 Cb -0.01 0.65 -0.08 0.00 -1.52 0.00 0.00 31.29 30.32 3kr4 h VAL 211 CO -0.01 0.23 0.63 0.74 0.02 0.00 0.00 177.57 179.18 3kr4 h THR 212 N 0.67 0.94 -0.24 2.57 2.02 -0.91 -0.11 112.91 117.84 3kr4 h THR 212 Ca 0.16 -0.35 -0.16 0.00 0.77 0.00 0.00 66.41 66.83 3kr4 h THR 212 Cb 0.17 -0.16 0.00 0.00 -1.74 0.00 0.00 68.15 66.41 3kr4 h THR 212 CO -0.01 0.18 -0.48 0.24 0.37 0.00 0.00 175.52 175.82 3kr4 h MET 213 N 1.01 0.75 -0.62 6.66 2.07 -1.14 -3.11 114.93 120.55 3kr4 h MET 213 Ca 0.49 -0.49 -0.08 0.00 -2.07 0.00 0.00 59.70 57.56 3kr4 h MET 213 Cb 0.46 0.06 -0.02 0.00 -1.87 0.00 0.00 31.60 30.23 3kr4 h MET 213 CO -0.25 1.11 0.09 -0.07 1.07 0.00 0.00 176.91 178.86 3kr4 h LEU 214 N 0.49 1.00 -0.75 1.22 3.38 -0.95 -1.53 115.31 118.16 3kr4 h LEU 214 Ca 0.01 -0.27 0.00 0.00 0.09 0.00 0.00 57.88 57.71 3kr4 h LEU 214 Cb 1.09 -0.26 0.00 0.00 0.09 0.00 0.00 40.66 41.57 3kr4 h LEU 214 CO 0.11 1.01 0.00 1.41 0.09 0.00 0.00 178.44 181.06 3kr4 n HIS 215 N -4.26 0.69 -0.14 1.13 8.25 -0.09 -2.79 115.22 118.00 3kr4 n HIS 215 Ca 0.03 0.29 0.05 0.00 -0.26 0.00 0.00 57.72 57.83 3kr4 n HIS 215 Cb 0.29 -0.96 0.13 0.00 1.12 0.00 0.00 29.99 30.57 3kr4 n HIS 215 CO 0.00 0.00 0.00 -3.47 0.64 0.00 0.00 176.34 173.51 3kr4 n ASP 216 N -2.14 2.78 -3.77 0.41 2.03 -0.61 -4.98 116.55 110.27 3kr4 n ASP 216 Ca 0.01 -1.98 -0.13 0.00 0.52 0.00 0.00 54.79 53.21 3kr4 n ASP 216 Cb 0.18 -0.20 -0.13 0.00 -0.72 0.00 0.00 41.12 40.25 3kr4 n ASP 216 CO 0.00 0.00 0.00 0.20 -1.92 0.00 0.00 177.20 175.48 3kr4 s ASN 217 N -0.99 -0.17 -0.68 1.67 -0.87 -1.02 -5.05 114.94 107.83 3kr4 s ASN 217 Ca 0.20 0.36 -0.24 0.00 -1.57 0.00 0.00 52.86 51.60 3kr4 s ASN 217 Cb 0.11 0.30 0.05 0.00 -0.02 0.00 0.00 41.25 41.68 3kr4 s ASN 217 CO 0.14 -0.11 1.09 -0.54 -2.57 0.00 0.00 177.10 175.10 3kr4 s LYS 218 N 0.72 3.16 0.02 -0.60 -0.14 -1.26 -4.87 119.74 116.77 3kr4 s LYS 218 Ca -0.05 -0.54 0.06 0.00 -1.36 0.00 0.00 55.97 54.07 3kr4 s LYS 218 Cb -0.07 -4.19 -0.02 0.00 -1.68 0.00 0.00 37.83 31.87 3kr4 s LYS 218 CO -0.04 -1.92 -0.17 -0.51 -0.76 0.00 0.00 175.35 171.95 3kr4 s LEU 219 N 4.71 2.11 -0.06 3.17 1.43 -1.26 -5.03 118.68 123.75 3kr4 s LEU 219 Ca 0.28 -0.41 0.18 0.00 -1.03 0.00 0.00 54.13 53.14 3kr4 s LEU 219 Cb -0.13 -0.84 -0.22 0.00 0.03 0.00 0.00 46.19 45.03 3kr4 s LEU 219 CO 0.13 0.15 0.46 -1.54 0.23 0.00 0.00 176.35 175.78 3kr4 n SER 220 N 2.21 0.39 -3.99 2.29 3.41 -1.26 -3.65 113.62 113.03 3kr4 n SER 220 Ca -0.16 0.18 -0.17 0.00 -0.26 0.00 0.00 58.87 58.45 3kr4 n SER 220 Cb 0.54 0.76 -0.15 0.00 -0.26 0.00 0.00 64.21 65.11 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 -2.83 0.59 -0.09 4.33 2.20 -1.26 -0.74 119.74 121.95 3kr4 s LYS 221 Ca -0.07 -0.25 0.04 0.00 -0.36 0.00 0.00 55.97 55.33 3kr4 s LYS 221 Cb 0.09 -0.57 -0.01 0.00 -1.51 0.00 0.00 37.83 35.82 3kr4 s LYS 221 CO 0.84 0.15 -0.20 -1.17 -0.36 0.00 0.00 175.35 174.60 3kr4 s LEU 222 N -0.13 2.34 -0.10 5.43 2.96 -0.55 -1.33 118.68 127.30 3kr4 s LEU 222 Ca 0.02 -0.43 0.03 0.00 -0.22 0.00 0.00 54.13 53.53 3kr4 s LEU 222 Cb -0.03 -1.47 -0.01 0.00 0.50 0.00 0.00 46.19 45.18 3kr4 s LEU 222 CO -0.00 0.21 -0.19 -0.89 -1.32 0.00 0.00 176.35 174.16 3kr4 s THR 223 N 0.03 2.55 -0.17 3.68 2.01 -0.03 0.19 115.64 123.90 3kr4 s THR 223 Ca -0.08 -0.86 -0.01 0.00 0.31 0.00 0.00 61.69 61.05 3kr4 s THR 223 Cb -0.15 -2.01 -0.01 0.00 0.01 0.00 0.00 72.50 70.34 3kr4 s THR 223 CO 0.05 0.55 -0.11 -0.69 -0.69 0.00 0.00 174.62 173.73 3kr4 s VAL 224 N 0.16 2.98 -0.29 3.82 1.01 0.82 -0.99 120.40 127.91 3kr4 s VAL 224 Ca -0.10 -0.65 -0.06 0.00 0.00 0.00 0.00 61.98 61.16 3kr4 s VAL 224 Cb -0.16 -2.30 0.01 0.00 0.00 0.00 0.00 36.38 33.94 3kr4 s VAL 224 CO 0.06 0.49 0.06 -0.69 0.00 0.00 0.00 175.10 175.02 3kr4 s VAL 225 N 0.95 3.80 -0.77 2.92 1.01 0.30 0.49 120.40 129.11 3kr4 s VAL 225 Ca -0.02 -0.79 -0.27 0.00 0.00 0.00 0.00 61.98 60.91 3kr4 s VAL 225 Cb -0.15 -2.98 0.03 0.00 0.00 0.00 0.00 36.38 33.29 3kr4 s VAL 225 CO -0.01 0.07 1.30 -0.36 0.00 0.00 0.00 175.10 176.09 3kr4 s PHE 226 N 1.46 2.30 -0.37 5.22 0.40 0.11 -0.39 117.98 126.72 3kr4 s PHE 226 Ca 0.02 -0.12 0.08 0.00 -0.60 0.00 0.00 56.93 56.30 3kr4 s PHE 226 Cb -0.17 -4.64 0.68 0.00 0.51 0.00 0.00 43.02 39.40 3kr4 s PHE 226 CO 0.02 -2.07 1.80 0.39 0.70 0.00 0.00 175.22 176.06 3kr4 n GLU 227 N 9.33 2.85 -4.14 0.44 1.02 -0.53 -4.72 120.64 124.89 3kr4 n GLU 227 Ca 0.06 -3.06 -0.11 0.00 -0.02 0.00 0.00 57.16 54.03 3kr4 n GLU 227 Cb 0.49 -2.14 -0.10 0.00 -0.02 0.00 0.00 31.44 29.67 3kr4 n GLU 227 CO 0.00 0.00 0.00 0.96 1.18 0.00 0.00 177.13 179.27 3kr4 s ILE 228 N -3.15 0.62 -0.19 -3.67 -4.36 -1.24 -4.54 121.20 104.67 3kr4 s ILE 228 Ca 0.54 -1.75 -0.11 0.00 -0.26 0.00 0.00 60.65 59.08 3kr4 s ILE 228 Cb 0.45 -1.45 -0.05 0.00 1.25 0.00 0.00 42.46 42.66 3kr4 s ILE 228 CO 0.11 -0.78 0.16 0.20 0.24 0.00 0.00 174.94 174.86 3kr4 s ASN 229 N -2.73 6.25 -0.00 4.36 -0.87 -1.26 -4.99 114.94 115.70 3kr4 s ASN 229 Ca 0.07 0.28 0.03 0.00 -1.57 0.00 0.00 52.86 51.67 3kr4 s ASN 229 Cb 0.02 -2.11 -0.01 0.00 -0.02 0.00 0.00 41.25 39.14 3kr4 s ASN 229 CO -0.04 0.17 -0.08 0.68 -2.57 0.00 0.00 177.10 175.25 3kr4 s VAL 230 N 0.37 0.66 0.60 1.60 -7.23 -1.26 -4.79 120.40 110.35 3kr4 s VAL 230 Ca 0.10 -0.38 -0.18 0.00 -1.81 0.00 0.00 61.98 59.71 3kr4 s VAL 230 Cb -0.11 -0.56 -0.12 0.00 0.56 0.00 0.00 36.38 36.15 3kr4 s VAL 230 CO -0.01 0.17 0.06 0.47 -0.31 0.00 0.00 175.10 175.48 3kr4 n ASP 231 N 2.83 -2.91 -0.18 4.85 8.00 -1.26 -4.76 116.55 123.12 3kr4 n ASP 231 Ca -0.14 0.62 -0.01 0.00 0.71 0.00 0.00 54.79 55.97 3kr4 n ASP 231 Cb 0.57 -0.97 0.06 0.00 -0.02 0.00 0.00 41.12 40.76 3kr4 n ASP 231 CO 0.00 0.00 0.00 0.11 -0.39 0.00 0.00 177.20 176.92 3kr4 h LYS 232 N -0.09 0.07 -0.72 -1.24 1.57 -1.99 0.23 116.57 114.41 3kr4 h LYS 232 Ca -0.43 -0.00 -0.06 0.00 -1.87 0.00 0.00 60.65 58.29 3kr4 h LYS 232 Cb 1.41 -0.02 -0.03 0.00 0.08 0.00 0.00 32.23 33.67 3kr4 h LYS 232 CO 0.41 0.05 0.22 -0.91 -0.57 0.00 0.00 179.45 178.65 3kr4 h ASN 233 N 0.07 1.04 0.06 0.86 2.35 -1.92 -0.81 115.58 117.22 3kr4 h ASN 233 Ca 0.27 -0.19 -0.19 0.00 -0.55 0.00 0.00 56.30 55.64 3kr4 h ASN 233 Cb 0.42 -0.27 -0.00 0.00 0.05 0.00 0.00 38.32 38.52 3kr4 h ASN 233 CO -0.50 0.96 -0.68 0.25 -1.65 0.00 0.00 177.43 175.82 3kr4 h LEU 234 N 1.06 0.67 -0.34 1.61 5.85 -1.84 0.16 115.31 122.47 3kr4 h LEU 234 Ca 0.23 -0.41 0.04 0.00 0.84 0.00 0.00 57.88 58.58 3kr4 h LEU 234 Cb 0.30 -0.19 -0.04 0.00 0.37 0.00 0.00 40.66 41.10 3kr4 h LEU 234 CO -0.01 1.16 0.13 0.15 -0.34 0.00 0.00 178.44 179.53 3kr4 h PHE 235 N 0.41 0.23 -0.62 1.25 3.57 -0.24 0.18 116.94 121.71 3kr4 h PHE 235 Ca -0.02 0.02 -0.00 0.00 3.53 0.00 0.00 57.97 61.49 3kr4 h PHE 235 Cb 1.26 -0.05 -0.03 0.00 2.79 0.00 0.00 35.95 39.92 3kr4 h PHE 235 CO 0.06 0.10 0.38 -0.09 -2.23 0.00 0.00 178.31 176.53 3kr4 h ARG 236 N 0.28 0.85 -1.01 1.11 2.43 -1.04 -1.74 114.38 115.26 3kr4 h ARG 236 Ca 0.15 -0.08 0.06 0.00 -0.81 0.00 0.00 59.98 59.31 3kr4 h ARG 236 Cb 0.12 -0.18 -0.07 0.00 -0.42 0.00 0.00 29.97 29.42 3kr4 h ARG 236 CO -0.15 0.60 0.65 0.35 -1.51 0.00 0.00 179.97 179.92 3kr4 h PHE 237 N 0.85 1.21 -0.37 2.20 3.57 -0.53 0.54 116.94 124.41 3kr4 h PHE 237 Ca 0.22 0.03 0.00 0.00 3.53 0.00 0.00 57.97 61.76 3kr4 h PHE 237 Cb -0.03 -0.40 -0.02 0.00 2.79 0.00 0.00 35.95 38.29 3kr4 h PHE 237 CO -0.02 0.64 0.24 0.35 -2.23 0.00 0.00 178.31 177.29 3kr4 h PHE 238 N 1.20 0.48 -0.52 0.41 3.57 -0.21 -1.31 116.94 120.54 3kr4 h PHE 238 Ca 0.43 0.01 -0.04 0.00 3.53 0.00 0.00 57.97 61.89 3kr4 h PHE 238 Cb 0.14 -0.16 -0.02 0.00 2.79 0.00 0.00 35.95 38.70 3kr4 h PHE 238 CO -0.00 0.32 0.16 -0.07 -2.23 0.00 0.00 178.31 176.49 3kr4 h LEU 239 N 0.49 0.76 -0.33 0.59 4.07 -0.53 -0.97 115.31 119.39 3kr4 h LEU 239 Ca 0.13 -0.21 -0.05 0.00 0.08 0.00 0.00 57.88 57.84 3kr4 h LEU 239 Cb -0.03 -0.20 -0.01 0.00 1.08 0.00 0.00 40.66 41.50 3kr4 h LEU 239 CO -0.03 0.76 0.03 -0.33 -1.08 0.00 0.00 178.44 177.79 3kr4 h GLU 240 N 0.72 0.56 -0.56 1.13 5.08 -0.75 -1.71 114.58 119.04 3kr4 h GLU 240 Ca 0.17 -0.17 -0.06 0.00 -1.00 0.00 0.00 59.36 58.31 3kr4 h GLU 240 Cb 0.28 -0.06 -0.02 0.00 0.50 0.00 0.00 28.75 29.44 3kr4 h GLU 240 CO -0.01 0.67 0.13 1.15 -1.00 0.00 0.00 179.01 179.95 3kr4 h THR 241 N 0.38 1.25 0.42 1.13 2.02 -1.22 0.37 112.91 117.26 3kr4 h THR 241 Ca 0.10 -0.90 -0.01 0.00 0.77 0.00 0.00 66.41 66.37 3kr4 h THR 241 Cb 0.40 0.76 -0.01 0.00 -1.74 0.00 0.00 68.15 67.56 3kr4 h THR 241 CO 0.01 0.33 -0.33 0.25 0.37 0.00 0.00 175.52 176.15 3kr4 h LEU 242 N 0.80 -0.85 -0.59 2.58 5.85 -1.05 0.09 115.31 122.14 3kr4 h LEU 242 Ca 0.17 0.06 0.06 0.00 0.84 0.00 0.00 57.88 59.01 3kr4 h LEU 242 Cb 0.36 0.27 -0.05 0.00 0.37 0.00 0.00 40.66 41.60 3kr4 h LEU 242 CO 0.00 -0.48 0.30 -0.26 -0.34 0.00 0.00 178.44 177.66 3kr4 h PHE 243 N -0.74 0.55 -0.26 1.25 0.04 -1.15 -1.49 116.94 115.14 3kr4 h PHE 243 Ca -0.04 0.02 -0.08 0.00 2.80 0.00 0.00 57.97 60.67 3kr4 h PHE 243 Cb 0.64 -0.16 -0.01 0.00 2.20 0.00 0.00 35.95 38.62 3kr4 h PHE 243 CO -0.15 0.25 -0.17 -0.92 -0.60 0.00 0.00 178.31 176.73 3kr4 h TYR 244 N 0.56 0.67 -0.01 -0.55 3.20 -0.74 -2.55 116.97 117.56 3kr4 h TYR 244 Ca 0.27 -0.18 -0.13 0.00 3.14 0.00 0.00 58.73 61.82 3kr4 h TYR 244 Cb 0.19 -0.15 -0.02 0.00 1.54 0.00 0.00 36.73 38.29 3kr4 h TYR 244 CO -0.10 0.85 -0.62 0.93 -1.64 0.00 0.00 178.16 177.58 3kr4 h GLU 245 N 0.30 0.04 -0.03 1.82 4.39 -0.90 -3.17 114.58 117.04 3kr4 h GLU 245 Ca 0.05 -0.03 -0.22 0.00 0.34 0.00 0.00 59.36 59.50 3kr4 h GLU 245 Cb 0.70 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.35 3kr4 h GLU 245 CO 0.05 0.65 -0.89 -0.92 -1.16 0.00 0.00 179.01 176.73 3kr4 h TYR 246 N 0.03 0.68 -2.84 4.33 3.20 -1.25 -3.43 116.97 117.70 3kr4 h TYR 246 Ca -0.01 -0.35 -0.53 0.00 3.14 0.00 0.00 58.73 60.99 3kr4 h TYR 246 Cb 1.10 -0.09 0.04 0.00 1.54 0.00 0.00 36.73 39.32 3kr4 h TYR 246 CO 0.00 1.16 0.87 1.41 -1.64 0.00 0.00 178.16 179.96 3kr4 s MET 247 N -3.39 4.23 -0.15 1.82 1.75 -0.96 -5.01 119.30 117.58 3kr4 s MET 247 Ca -0.07 2.30 -0.03 0.00 -1.25 0.00 0.00 55.69 56.64 3kr4 s MET 247 Cb 0.09 -3.23 -0.02 0.00 2.84 0.00 0.00 34.83 34.50 3kr4 s MET 247 CO 0.87 -0.59 -0.05 0.99 -0.65 0.00 0.00 175.02 175.58 3kr4 s THR 248 N 1.35 3.73 -0.51 10.11 2.01 -1.26 -4.98 115.64 126.09 3kr4 s THR 248 Ca 0.69 -0.41 -0.24 0.00 0.31 0.00 0.00 61.69 62.04 3kr4 s THR 248 Cb -0.42 -2.63 0.04 0.00 0.01 0.00 0.00 72.50 69.50 3kr4 s THR 248 CO 0.31 0.50 0.90 -0.62 -0.69 0.00 0.00 174.62 175.02 3kr4 s ASP 249 N 0.40 6.38 -0.14 3.53 -1.08 -1.26 -4.91 116.67 119.60 3kr4 s ASP 249 Ca -0.05 -0.24 0.15 0.00 -0.52 0.00 0.00 52.55 51.89 3kr4 s ASP 249 Cb -0.15 -2.43 0.49 0.00 -1.46 0.00 0.00 42.92 39.38 3kr4 s ASP 249 CO 0.03 -1.13 1.39 -0.62 0.52 0.00 0.00 175.17 175.37 3kr4 n GLU 250 N 7.23 2.99 0.19 4.34 1.02 -1.26 -4.74 120.64 130.41 3kr4 n GLU 250 Ca 0.02 -2.66 0.07 0.00 -0.02 0.00 0.00 57.16 54.57 3kr4 n GLU 250 Cb 0.48 -1.72 0.58 0.00 -0.02 0.00 0.00 31.44 30.76 3kr4 n GLU 250 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 3kr4 h ARG 251 N 1.96 0.13 -0.34 3.49 3.08 -1.98 -2.40 114.38 118.33 3kr4 h ARG 251 Ca 0.00 -0.01 0.00 0.00 0.07 0.00 0.00 59.98 60.04 3kr4 h ARG 251 Cb 1.29 -0.03 0.00 0.00 0.08 0.00 0.00 29.97 31.31 3kr4 h ARG 251 CO 0.18 0.10 0.00 1.19 -1.07 0.00 0.00 179.97 180.37 3kr4 n PHE 252 N -4.51 0.44 -3.16 3.04 3.01 -1.26 -4.92 117.46 110.09 3kr4 n PHE 252 Ca -0.01 -0.32 -0.34 0.00 1.01 0.00 0.00 57.45 57.79 3kr4 n PHE 252 Cb 0.09 -0.01 -0.06 0.00 -0.01 0.00 0.00 39.48 39.49 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 -1.14 4.07 -0.77 -1.08 -0.14 -0.90 -5.27 119.74 114.50 3kr4 s LYS 253 Ca 0.29 0.69 -0.02 0.00 -1.36 0.00 0.00 55.97 55.57 3kr4 s LYS 253 Cb 0.17 -2.64 0.37 0.00 -1.68 0.00 0.00 37.83 34.05 3kr4 s LYS 253 CO 0.23 0.28 2.05 -1.13 -0.76 0.00 0.00 175.35 176.02 3kr4 n SER 254 N 0.12 7.55 0.00 2.83 3.41 -1.26 -5.07 113.62 121.20 3kr4 n SER 254 Ca 0.01 -3.79 0.00 0.00 -0.26 0.00 0.00 58.87 54.82 3kr4 n SER 254 Cb 0.52 -1.05 0.00 0.00 -0.26 0.00 0.00 64.21 63.43 3kr4 n SER 254 CO 0.00 0.00 0.00 -0.62 -0.16 0.00 0.00 175.04 174.26 3kr4 n GLU 262 N -0.61 0.00 -3.42 4.33 1.02 -1.26 -5.17 120.64 115.53 3kr4 n GLU 262 Ca 0.56 0.00 -0.31 0.00 -0.02 0.00 0.00 57.16 57.40 3kr4 n GLU 262 Cb 0.38 0.00 -0.04 0.00 -0.02 0.00 0.00 31.44 31.76 3kr4 n GLU 262 CO 0.00 0.00 0.00 0.71 1.18 0.00 0.00 177.13 179.02 3kr4 s TYR 263 N -0.26 3.45 0.82 -0.32 2.02 -1.26 -4.63 117.35 117.17 3kr4 s TYR 263 Ca 0.00 0.74 -0.14 0.00 -0.37 0.00 0.00 57.07 57.31 3kr4 s TYR 263 Cb 0.00 -2.17 0.06 0.00 -0.40 0.00 0.00 41.96 39.45 3kr4 s TYR 263 CO 0.00 0.26 1.00 0.44 -1.57 0.00 0.00 175.55 175.68 3kr4 n ILE 264 N -0.39 1.65 0.29 2.71 -5.35 -1.24 -4.85 119.36 112.18 3kr4 n ILE 264 Ca -0.01 -0.22 0.04 0.00 -0.27 0.00 0.00 62.75 62.29 3kr4 n ILE 264 Cb 0.53 -1.05 -0.06 0.00 -1.74 0.00 0.00 39.64 37.32 3kr4 n ILE 264 CO 0.00 0.00 0.00 0.29 -1.76 0.00 0.00 176.55 175.08 3kr4 n LYS 265 N -2.75 2.97 -3.91 6.28 4.01 0.08 -4.63 118.16 120.22 3kr4 n LYS 265 Ca 0.12 -0.02 -0.12 0.00 -0.51 0.00 0.00 58.31 57.78 3kr4 n LYS 265 Cb 0.51 -1.00 -0.14 0.00 -0.51 0.00 0.00 35.03 33.89 3kr4 n LYS 265 CO 0.00 0.00 0.00 -1.01 -1.11 0.00 0.00 177.40 175.28 3kr4 s HIS 266 N -2.06 0.08 -0.18 2.13 3.76 -1.02 -0.97 115.29 117.03 3kr4 s HIS 266 Ca 0.01 -0.07 -0.01 0.00 -0.15 0.00 0.00 55.06 54.85 3kr4 s HIS 266 Cb 0.06 -0.06 0.05 0.00 1.11 0.00 0.00 32.58 33.74 3kr4 s HIS 266 CO 0.36 -0.02 -0.04 -1.17 -0.85 0.00 0.00 174.74 173.02 3kr4 s LEU 267 N -0.19 1.73 -0.13 0.89 2.96 0.09 -1.48 118.68 122.55 3kr4 s LEU 267 Ca -0.02 -0.76 -0.07 0.00 -0.22 0.00 0.00 54.13 53.07 3kr4 s LEU 267 Cb -0.01 -0.93 -0.04 0.00 0.50 0.00 0.00 46.19 45.71 3kr4 s LEU 267 CO -0.00 -0.20 0.12 -0.83 -1.32 0.00 0.00 176.35 174.12 3kr4 s GLY 268 N 1.61 2.10 -0.10 7.98 0.00 0.13 -1.16 107.32 117.88 3kr4 s GLY 268 Ca -0.00 -0.67 0.02 0.00 0.00 0.00 0.00 44.72 44.06 3kr4 s GLY 268 CO -0.07 -0.32 -0.14 0.14 0.00 0.00 0.00 173.10 172.70 3kr4 s VAL 269 N -0.79 1.40 -0.19 1.40 1.01 0.36 -0.12 120.40 123.47 3kr4 s VAL 269 Ca 0.13 -0.59 -0.06 0.00 0.00 0.00 0.00 61.98 61.46 3kr4 s VAL 269 Cb -0.12 -1.29 -0.04 0.00 0.00 0.00 0.00 36.38 34.94 3kr4 s VAL 269 CO 0.03 0.42 0.04 -0.31 0.00 0.00 0.00 175.10 175.28 3kr4 s TYR 270 N 0.98 3.16 -0.13 5.22 1.51 0.18 -0.50 117.35 127.77 3kr4 s TYR 270 Ca -0.07 -0.11 -0.26 0.00 -1.01 0.00 0.00 57.07 55.62 3kr4 s TYR 270 Cb -0.15 -2.08 0.06 0.00 -0.11 0.00 0.00 41.96 39.69 3kr4 s TYR 270 CO -0.01 0.01 0.63 -1.50 -1.11 0.00 0.00 175.55 173.57 3kr4 s ILE 271 N 0.61 0.01 0.35 2.71 2.07 -0.33 -0.71 121.20 125.90 3kr4 s ILE 271 Ca 0.02 -0.05 -0.28 0.00 -1.41 0.00 0.00 60.65 58.92 3kr4 s ILE 271 Cb -0.13 -0.92 -0.10 0.00 0.13 0.00 0.00 42.46 41.44 3kr4 s ILE 271 CO 0.02 -0.03 1.35 0.20 -1.91 0.00 0.00 174.94 174.57 3kr4 s ASN 272 N -0.57 6.61 -1.33 4.50 0.01 -1.26 -2.30 114.94 120.61 3kr4 s ASN 272 Ca -0.07 2.78 -0.04 0.00 -0.71 0.00 0.00 52.86 54.82 3kr4 s ASN 272 Cb -0.02 -2.65 0.02 0.00 0.41 0.00 0.00 41.25 39.00 3kr4 s ASN 272 CO 0.06 -0.66 0.93 0.59 -1.51 0.00 0.00 177.10 176.50 3kr4 n ASN 273 N 0.63 -3.01 -0.15 -1.22 3.02 -1.26 -4.87 115.26 108.41 3kr4 n ASN 273 Ca 0.01 -0.70 0.16 0.00 -0.03 0.00 0.00 54.58 54.02 3kr4 n ASN 273 Cb 0.41 -4.52 0.53 0.00 -0.61 0.00 0.00 39.78 35.60 3kr4 n ASN 273 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 3kr4 h ALA 274 N 0.92 2.17 -0.45 5.41 0.00 -1.82 -1.57 119.26 123.92 3kr4 h ALA 274 Ca -0.59 -0.00 0.05 0.00 0.00 0.00 0.00 54.91 54.36 3kr4 h ALA 274 Cb 1.36 -0.05 -0.03 0.00 0.00 0.00 0.00 17.79 19.08 3kr4 h ALA 274 CO 0.56 -0.37 0.30 -0.44 0.00 0.00 0.00 179.25 179.30 3kr4 h ASP 275 N 0.36 0.37 1.36 0.00 3.32 -1.90 -1.74 116.42 118.19 3kr4 h ASP 275 Ca 0.36 -0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.41 3kr4 h ASP 275 Cb 0.89 -0.08 0.00 0.00 0.22 0.00 0.00 39.33 40.36 3kr4 h ASP 275 CO -0.10 0.25 0.00 0.71 -1.72 0.00 0.00 179.24 178.38 3kr4 h THR 276 N 0.43 0.00 0.00 0.35 1.35 -1.65 -3.26 112.91 110.13 3kr4 h THR 276 Ca 0.19 -0.60 0.00 0.00 -0.55 0.00 0.00 66.41 65.45 3kr4 h THR 276 Cb 0.22 1.55 0.00 0.00 -1.73 0.00 0.00 68.15 68.19 3kr4 h THR 276 CO -0.05 0.00 -0.93 -1.22 -0.25 0.00 0.00 175.52 173.07 3kr4 n TYR 277 N -2.75 0.23 -0.31 4.73 4.01 -0.66 -4.52 117.16 117.89 3kr4 n TYR 277 Ca 0.03 0.07 0.10 0.00 -0.16 0.00 0.00 57.90 57.94 3kr4 n TYR 277 Cb 0.39 -0.39 0.32 0.00 -0.31 0.00 0.00 39.34 39.34 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 0.79 0.00 -0.72 1.57 -1.58 -0.72 116.57 115.91 3kr4 h LYS 278 Ca 0.00 -0.05 0.00 0.00 -1.87 0.00 0.00 60.65 58.73 3kr4 h LYS 278 Cb 0.68 -0.18 0.00 0.00 0.08 0.00 0.00 32.23 32.81 3kr4 h LYS 278 CO 0.00 0.53 0.00 1.05 -0.57 0.00 0.00 179.45 180.46 3kr4 h GLU 279 N 0.82 0.00 0.00 3.15 4.11 -1.83 -2.72 114.58 118.11 3kr4 h GLU 279 Ca 0.47 0.00 -0.07 0.00 0.07 0.00 0.00 59.36 59.83 3kr4 h GLU 279 Cb 0.63 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.87 3kr4 h GLU 279 CO -0.24 0.00 -0.35 0.93 0.07 0.00 0.00 179.01 179.42 3kr4 h GLU 280 N 0.00 0.00 0.49 1.06 4.39 -1.42 -3.32 114.58 115.78 3kr4 h GLU 280 Ca 0.00 0.00 -0.02 0.00 0.34 0.00 0.00 59.36 59.68 3kr4 h GLU 280 Cb 0.55 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.21 3kr4 h GLU 280 CO 0.00 0.35 -0.23 0.28 -1.16 0.00 0.00 179.01 178.25 3kr4 h VAL 281 N 0.00 0.52 0.00 3.13 2.07 -1.55 -0.43 116.25 119.99 3kr4 h VAL 281 Ca -0.00 -0.07 -0.12 0.00 0.82 0.00 0.00 66.70 67.32 3kr4 h VAL 281 Cb 0.72 0.55 -0.02 0.00 -1.52 0.00 0.00 31.29 31.02 3kr4 h VAL 281 CO 0.05 0.01 -0.58 -0.33 0.02 0.00 0.00 177.57 176.74 3kr4 h GLU 282 N -0.70 0.00 -0.39 1.57 4.39 -1.76 -2.32 114.58 115.36 3kr4 h GLU 282 Ca -0.07 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.64 3kr4 h GLU 282 Cb 0.52 0.00 -0.02 0.00 -0.10 0.00 0.00 28.75 29.15 3kr4 h GLU 282 CO 0.11 0.58 0.26 -0.22 -1.16 0.00 0.00 179.01 178.58 3kr4 h LYS 283 N 0.00 0.52 -0.84 2.33 3.64 -1.63 -1.87 116.57 118.72 3kr4 h LYS 283 Ca -0.01 -0.03 0.03 0.00 -1.27 0.00 0.00 60.65 59.37 3kr4 h LYS 283 Cb 1.23 -0.12 -0.05 0.00 -0.41 0.00 0.00 32.23 32.89 3kr4 h LYS 283 CO 0.08 0.34 0.54 0.00 -2.27 0.00 0.00 179.45 178.14 3kr4 h ALA 284 N 1.14 1.10 -0.60 5.00 0.00 -0.89 0.08 119.26 125.09 3kr4 h ALA 284 Ca 0.14 -0.04 -0.05 0.00 0.00 0.00 0.00 54.91 54.96 3kr4 h ALA 284 Cb -0.06 -0.29 -0.03 0.00 0.00 0.00 0.00 17.79 17.41 3kr4 h ALA 284 CO -0.03 0.38 0.15 -0.09 0.00 0.00 0.00 179.25 179.66 3kr4 h ARG 285 N 1.06 0.93 -0.09 0.00 2.43 -1.26 0.63 114.38 118.07 3kr4 h ARG 285 Ca 0.33 -0.20 -0.02 0.00 -0.81 0.00 0.00 59.98 59.28 3kr4 h ARG 285 Cb -0.01 -0.14 -0.00 0.00 -0.42 0.00 0.00 29.97 29.40 3kr4 h ARG 285 CO -0.11 0.83 -0.02 0.28 -1.51 0.00 0.00 179.97 179.43 3kr4 h VAL 286 N 0.89 1.29 -0.82 0.20 2.07 -0.73 -2.27 116.25 116.89 3kr4 h VAL 286 Ca 0.19 -0.94 -0.00 0.00 0.82 0.00 0.00 66.70 66.77 3kr4 h VAL 286 Cb 0.31 1.73 -0.04 0.00 -1.52 0.00 0.00 31.29 31.77 3kr4 h VAL 286 CO -0.00 0.27 0.51 1.88 0.02 0.00 0.00 177.57 180.24 3kr4 h TYR 287 N -0.14 1.05 -0.24 1.57 -1.99 -0.76 -1.50 116.97 114.97 3kr4 h TYR 287 Ca 0.02 0.01 0.06 0.00 2.00 0.00 0.00 58.73 60.82 3kr4 h TYR 287 Cb 0.43 -0.35 -0.06 0.00 2.00 0.00 0.00 36.73 38.75 3kr4 h TYR 287 CO 0.05 0.69 -0.14 -0.92 -0.00 0.00 0.00 178.16 177.85 3kr4 h TYR 288 N 1.12 -0.33 -0.21 4.88 3.20 0.33 -1.60 116.97 124.36 3kr4 h TYR 288 Ca 0.29 0.03 -0.14 0.00 3.14 0.00 0.00 58.73 62.05 3kr4 h TYR 288 Cb -0.07 0.18 0.00 0.00 1.54 0.00 0.00 36.73 38.38 3kr4 h TYR 288 CO 0.00 -0.20 -0.42 0.35 -1.64 0.00 0.00 178.16 176.25 3kr4 h PHE 289 N -0.12 0.82 -0.94 -3.82 3.57 -0.70 0.29 116.94 116.04 3kr4 h PHE 289 Ca 0.13 -0.30 0.11 0.00 3.53 0.00 0.00 57.97 61.45 3kr4 h PHE 289 Cb 0.31 -0.15 -0.07 0.00 2.79 0.00 0.00 35.95 38.83 3kr4 h PHE 289 CO -0.31 1.06 0.60 0.78 -2.23 0.00 0.00 178.31 178.22 3kr4 h GLY 290 N 0.34 1.41 1.05 2.40 0.00 -1.32 0.33 103.07 107.28 3kr4 h GLY 290 Ca 0.01 -0.38 -0.14 0.00 0.00 0.00 0.00 47.33 46.82 3kr4 h GLY 290 CO 0.09 0.17 -0.31 -0.84 0.00 0.00 0.00 176.54 175.65 3kr4 h THR 291 N 0.90 1.28 -0.40 4.70 2.02 -0.78 -2.13 112.91 118.50 3kr4 h THR 291 Ca 0.45 -1.48 -0.13 0.00 0.77 0.00 0.00 66.41 66.02 3kr4 h THR 291 Cb 0.49 1.44 -0.01 0.00 -1.74 0.00 0.00 68.15 68.33 3kr4 h THR 291 CO -0.21 0.49 -0.29 0.22 0.37 0.00 0.00 175.52 176.10 3kr4 h TYR 292 N 0.62 0.99 0.20 3.16 3.20 0.28 -0.81 116.97 124.60 3kr4 h TYR 292 Ca 0.06 -0.26 -0.01 0.00 3.14 0.00 0.00 58.73 61.67 3kr4 h TYR 292 Cb 0.89 -0.22 -0.00 0.00 1.54 0.00 0.00 36.73 38.93 3kr4 h TYR 292 CO 0.07 1.03 -0.12 -0.92 -1.64 0.00 0.00 178.16 176.57 3kr4 h TYR 293 N 0.72 -0.32 -0.31 -3.82 3.20 -0.39 0.12 116.97 116.18 3kr4 h TYR 293 Ca 0.08 -0.00 0.07 0.00 3.14 0.00 0.00 58.73 62.02 3kr4 h TYR 293 Cb 0.84 0.12 -0.07 0.00 1.54 0.00 0.00 36.73 39.15 3kr4 h TYR 293 CO 0.05 -0.20 -0.19 0.00 -1.64 0.00 0.00 178.16 176.19 3kr4 h ALA 294 N 0.48 0.03 -0.96 1.82 0.00 -1.23 -1.89 119.26 117.52 3kr4 h ALA 294 Ca -0.02 0.11 0.12 0.00 0.00 0.00 0.00 54.91 55.13 3kr4 h ALA 294 Cb 0.26 0.43 -0.09 0.00 0.00 0.00 0.00 17.79 18.40 3kr4 h ALA 294 CO 0.02 -0.58 0.59 1.03 0.00 0.00 0.00 179.25 180.30 3kr4 h SER 295 N -0.15 0.84 -0.85 0.00 0.87 -0.71 -1.27 113.55 112.29 3kr4 h SER 295 Ca 0.16 0.06 -0.01 0.00 -1.23 0.00 0.00 61.79 60.77 3kr4 h SER 295 Cb 0.40 -0.11 -0.04 0.00 -0.44 0.00 0.00 62.40 62.21 3kr4 h SER 295 CO -0.40 0.43 0.50 1.56 -0.53 0.00 0.00 176.83 178.39 3kr4 h GLN 296 N 0.91 1.16 -0.33 2.24 4.20 0.00 0.89 115.11 124.18 3kr4 h GLN 296 Ca 0.48 -0.11 -0.10 0.00 0.06 0.00 0.00 58.65 58.98 3kr4 h GLN 296 Cb 0.51 -0.24 -0.01 0.00 0.30 0.00 0.00 27.48 28.05 3kr4 h GLN 296 CO -0.28 0.82 -0.17 -0.07 -0.67 0.00 0.00 178.83 178.46 3kr4 h LEU 297 N 1.17 0.73 -0.07 1.46 3.38 -0.79 -1.94 115.31 119.25 3kr4 h LEU 297 Ca 0.30 -0.41 -0.01 0.00 0.09 0.00 0.00 57.88 57.85 3kr4 h LEU 297 Cb -0.03 -0.20 -0.00 0.00 0.09 0.00 0.00 40.66 40.51 3kr4 h LEU 297 CO -0.06 0.98 0.01 0.40 0.09 0.00 0.00 178.44 179.87 3kr4 h ILE 298 N 0.48 1.22 -0.40 1.22 2.04 -1.03 -3.18 117.51 117.86 3kr4 h ILE 298 Ca 0.07 -0.68 -0.08 0.00 1.00 0.00 0.00 64.86 65.17 3kr4 h ILE 298 Cb 0.71 1.54 -0.02 0.00 -0.74 0.00 0.00 36.82 38.32 3kr4 h ILE 298 CO 0.05 0.19 -0.08 0.00 0.00 0.00 0.00 178.15 178.31 3kr4 h ALA 299 N 0.76 1.10 -1.09 1.87 0.00 -0.86 -3.41 119.26 117.64 3kr4 h ALA 299 Ca 0.02 -0.29 -0.76 0.00 0.00 0.00 0.00 54.91 53.88 3kr4 h ALA 299 Cb 0.29 -0.17 -0.00 0.00 0.00 0.00 0.00 17.79 17.91 3kr4 h ALA 299 CO 0.00 0.56 1.03 0.00 0.00 0.00 0.00 179.25 180.84 3kr4 n ALA 300 N -2.48 -0.11 -1.13 0.00 0.00 -0.73 -4.93 120.51 111.13 3kr4 n ALA 300 Ca 0.01 0.29 -0.32 0.00 0.00 0.00 0.00 53.44 53.42 3kr4 n ALA 300 Cb 0.33 -2.20 0.11 0.00 0.00 0.00 0.00 19.45 17.70 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 4.37 1.84 0.60 0.00 0.02 -1.26 -4.57 135.00 136.00 3kr4 s PRO 301 Ca 1.06 1.54 0.37 0.00 0.02 0.00 0.00 61.00 63.98 3kr4 s PRO 301 Cb -1.19 -1.82 1.95 0.00 0.02 0.00 0.00 34.50 33.46 3kr4 s PRO 301 CO 0.66 -2.02 2.23 0.77 -0.33 0.00 0.00 177.00 178.31 3kr4 h SER 302 N -0.97 0.00 0.53 2.53 0.02 -1.82 0.12 113.55 113.97 3kr4 h SER 302 Ca -0.45 0.00 -0.09 0.00 -0.84 0.00 0.00 61.79 60.41 3kr4 h SER 302 Cb 1.27 0.00 -0.01 0.00 0.14 0.00 0.00 62.40 63.80 3kr4 h SER 302 CO 0.48 0.03 -0.43 -0.55 -1.14 0.00 0.00 176.83 175.21 3kr4 h ASN 303 N 0.00 0.00 0.10 3.07 -1.07 -1.94 -3.35 115.58 112.40 3kr4 h ASN 303 Ca -0.00 0.00 -0.28 0.00 0.07 0.00 0.00 56.30 56.09 3kr4 h ASN 303 Cb 0.15 0.00 -0.01 0.00 -2.07 0.00 0.00 38.32 36.40 3kr4 h ASN 303 CO 0.00 0.43 -1.47 1.88 0.07 0.00 0.00 177.43 178.34 3kr4 h TYR 304 N 0.00 0.40 -3.30 4.14 0.05 -1.18 -3.42 116.97 113.66 3kr4 h TYR 304 Ca -0.00 -0.29 -0.72 0.00 0.05 0.00 0.00 58.73 57.76 3kr4 h TYR 304 Cb 0.81 -0.02 -0.30 0.00 1.01 0.00 0.00 36.73 38.24 3kr4 h TYR 304 CO 0.00 1.58 -0.40 0.00 -1.05 0.00 0.00 178.16 178.29 3kr4 s ASN 306 N 2.64 2.41 0.53 0.00 2.20 -1.26 -4.40 114.94 117.06 3kr4 s ASN 306 Ca 0.06 -1.49 0.21 0.00 -0.94 0.00 0.00 52.86 50.70 3kr4 s ASN 306 Cb -0.26 0.17 1.37 0.00 -2.00 0.00 0.00 41.25 40.53 3kr4 s ASN 306 CO -0.01 -0.75 2.09 -0.65 -2.94 0.00 0.00 177.10 174.85 3kr4 h PRO 307 N 2.02 0.00 0.09 3.55 0.11 -1.86 0.02 132.00 135.93 3kr4 h PRO 307 Ca -0.38 0.00 -0.00 0.00 0.11 0.00 0.00 66.00 65.72 3kr4 h PRO 307 Cb 1.26 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.37 3kr4 h PRO 307 CO 0.64 0.00 -0.04 0.28 -0.21 0.00 0.00 178.00 178.67 3kr4 h VAL 308 N 0.00 1.11 -0.11 3.15 2.07 -1.94 -2.50 116.25 118.02 3kr4 h VAL 308 Ca 0.11 -1.36 -0.10 0.00 0.82 0.00 0.00 66.70 66.16 3kr4 h VAL 308 Cb 0.44 1.89 -0.01 0.00 -1.52 0.00 0.00 31.29 32.09 3kr4 h VAL 308 CO -0.00 0.30 -0.39 0.77 0.02 0.00 0.00 177.57 178.27 3kr4 h SER 309 N -0.81 0.26 -0.01 0.57 4.64 -1.77 -0.46 113.55 115.96 3kr4 h SER 309 Ca -0.01 -0.10 -0.00 0.00 -0.47 0.00 0.00 61.79 61.20 3kr4 h SER 309 Cb 0.59 -0.07 -0.00 0.00 -0.31 0.00 0.00 62.40 62.60 3kr4 h SER 309 CO 0.02 0.63 0.00 0.25 -0.87 0.00 0.00 176.83 176.86 3kr4 h LEU 310 N 0.21 0.02 -1.32 5.97 5.85 -1.11 -1.14 115.31 123.79 3kr4 h LEU 310 Ca 0.02 -0.30 0.03 0.00 0.84 0.00 0.00 57.88 58.47 3kr4 h LEU 310 Cb 0.79 -0.01 -0.04 0.00 0.37 0.00 0.00 40.66 41.77 3kr4 h LEU 310 CO 0.06 0.32 0.48 0.77 -0.34 0.00 0.00 178.44 179.73 3kr4 h SER 311 N -0.28 0.76 -0.79 1.25 4.64 -1.32 -0.95 113.55 116.86 3kr4 h SER 311 Ca 0.00 -0.01 -0.04 0.00 -0.47 0.00 0.00 61.79 61.27 3kr4 h SER 311 Cb 0.31 -0.18 -0.04 0.00 -0.31 0.00 0.00 62.40 62.18 3kr4 h SER 311 CO 0.00 0.53 0.32 0.78 -0.87 0.00 0.00 176.83 177.59 3kr4 h ASN 312 N 0.89 1.09 -0.58 4.97 2.35 -0.99 -1.37 115.58 121.94 3kr4 h ASN 312 Ca 0.29 -0.17 -0.04 0.00 -0.55 0.00 0.00 56.30 55.83 3kr4 h ASN 312 Cb 0.04 -0.28 -0.02 0.00 0.05 0.00 0.00 38.32 38.11 3kr4 h ASN 312 CO -0.08 0.96 0.20 0.00 -1.65 0.00 0.00 177.43 176.86 3kr4 h ALA 313 N 1.19 0.75 -0.88 -0.83 0.00 -0.67 -2.36 119.26 116.46 3kr4 h ALA 313 Ca 0.27 -0.19 -0.02 0.00 0.00 0.00 0.00 54.91 54.97 3kr4 h ALA 313 Cb 0.21 -0.22 -0.04 0.00 0.00 0.00 0.00 17.79 17.73 3kr4 h ALA 313 CO -0.02 0.40 0.48 0.00 0.00 0.00 0.00 179.25 180.11 3kr4 h ALA 314 N 1.06 1.19 -0.14 0.00 0.00 -0.77 -0.44 119.26 120.17 3kr4 h ALA 314 Ca 0.19 -0.13 0.02 0.00 0.00 0.00 0.00 54.91 54.98 3kr4 h ALA 314 Cb 0.25 -0.35 -0.02 0.00 0.00 0.00 0.00 17.79 17.68 3kr4 h ALA 314 CO -0.01 0.65 0.03 0.28 0.00 0.00 0.00 179.25 180.21 3kr4 h VAL 315 N 1.23 0.95 -0.94 0.00 2.07 -1.11 -0.83 116.25 117.63 3kr4 h VAL 315 Ca 0.31 -0.03 0.00 0.00 0.82 0.00 0.00 66.70 67.80 3kr4 h VAL 315 Cb 0.02 0.85 -0.05 0.00 -1.52 0.00 0.00 31.29 30.60 3kr4 h VAL 315 CO -0.05 0.02 0.58 -0.08 0.02 0.00 0.00 177.57 178.06 3kr4 h GLU 316 N 0.09 1.26 0.34 1.57 4.81 -1.09 0.18 114.58 121.73 3kr4 h GLU 316 Ca 0.06 -0.10 -0.01 0.00 -0.13 0.00 0.00 59.36 59.18 3kr4 h GLU 316 Cb 0.05 -0.27 -0.01 0.00 0.63 0.00 0.00 28.75 29.15 3kr4 h GLU 316 CO -0.07 0.86 -0.22 1.25 -0.73 0.00 0.00 179.01 180.10 3kr4 h LEU 317 N 1.28 -0.55 -0.96 1.64 5.85 -0.84 -0.03 115.31 121.70 3kr4 h LEU 317 Ca 0.34 0.04 0.09 0.00 0.84 0.00 0.00 57.88 59.18 3kr4 h LEU 317 Cb -0.09 0.17 -0.07 0.00 0.37 0.00 0.00 40.66 41.03 3kr4 h LEU 317 CO -0.07 -0.35 0.60 0.00 -0.34 0.00 0.00 178.44 178.29 3kr4 h ALA 318 N 0.09 1.37 -0.23 1.25 0.00 -0.75 -0.67 119.26 120.32 3kr4 h ALA 318 Ca -0.03 0.00 -0.02 0.00 0.00 0.00 0.00 54.91 54.86 3kr4 h ALA 318 Cb 0.45 -0.24 -0.01 0.00 0.00 0.00 0.00 17.79 18.00 3kr4 h ALA 318 CO 0.03 0.29 0.07 1.96 0.00 0.00 0.00 179.25 181.60 3kr4 h GLN 319 N 1.03 0.36 -0.24 0.00 4.20 -0.77 0.15 115.11 119.83 3kr4 h GLN 319 Ca 0.44 -0.08 -0.03 0.00 0.06 0.00 0.00 58.65 59.04 3kr4 h GLN 319 Cb 0.31 -0.05 -0.01 0.00 0.30 0.00 0.00 27.48 28.02 3kr4 h GLN 319 CO -0.22 0.46 0.03 0.87 -0.67 0.00 0.00 178.83 179.30 3kr4 h LYS 320 N 0.20 0.35 -0.08 1.46 1.57 -0.20 -2.96 116.57 116.92 3kr4 h LYS 320 Ca 0.07 -0.05 0.00 0.00 -1.87 0.00 0.00 60.65 58.80 3kr4 h LYS 320 Cb 0.25 -0.06 0.00 0.00 0.08 0.00 0.00 32.23 32.49 3kr4 h LYS 320 CO -0.00 0.36 0.00 1.28 -0.57 0.00 0.00 179.45 180.52 3kr4 n LEU 321 N -4.37 2.45 -2.94 2.94 4.77 -0.33 -4.96 117.00 114.56 3kr4 n LEU 321 Ca 0.01 -0.86 -0.22 0.00 -0.03 0.00 0.00 56.01 54.90 3kr4 n LEU 321 Cb 0.18 -0.04 0.02 0.00 -2.33 0.00 0.00 43.42 41.25 3kr4 n LEU 321 CO 0.37 0.43 -0.06 0.59 -1.33 0.00 0.00 177.39 177.39 3kr4 n ASN 322 N 0.90 -5.59 -4.86 -1.43 3.02 0.22 -4.94 115.26 102.58 3kr4 n ASN 322 Ca 0.16 -0.23 -0.32 0.00 -0.03 0.00 0.00 54.58 54.16 3kr4 n ASN 322 Cb 0.50 -4.56 -0.05 0.00 -0.61 0.00 0.00 39.78 35.05 3kr4 n ASN 322 CO 0.00 0.00 0.00 -0.76 -2.62 0.00 0.00 177.26 173.88 3kr4 s LEU 323 N -6.49 4.04 0.54 3.41 1.43 0.26 -5.01 118.68 116.86 3kr4 s LEU 323 Ca 0.25 1.19 -0.20 0.00 -1.03 0.00 0.00 54.13 54.34 3kr4 s LEU 323 Cb -0.12 -4.00 -0.06 0.00 0.03 0.00 0.00 46.19 42.05 3kr4 s LEU 323 CO 0.31 -0.21 1.15 -1.83 0.23 0.00 0.00 176.35 175.99 3kr4 s GLU 324 N -3.10 3.35 0.04 1.70 4.04 -0.94 -4.56 118.70 119.23 3kr4 s GLU 324 Ca 0.52 1.66 -0.09 0.00 0.04 0.00 0.00 54.97 57.11 3kr4 s GLU 324 Cb -0.10 -2.04 0.00 0.00 0.02 0.00 0.00 34.13 32.00 3kr4 s GLU 324 CO 0.20 -0.86 0.18 1.52 -1.84 0.00 0.00 175.26 174.46 3kr4 s TYR 325 N -1.72 0.09 -0.29 4.83 -0.85 -1.26 -1.68 117.35 116.47 3kr4 s TYR 325 Ca 0.72 -0.33 -0.10 0.00 -0.52 0.00 0.00 57.07 56.84 3kr4 s TYR 325 Cb -0.25 -0.05 0.12 0.00 0.38 0.00 0.00 41.96 42.16 3kr4 s TYR 325 CO 0.29 -0.43 0.62 0.21 -1.52 0.00 0.00 175.55 174.72 3kr4 s LYS 326 N -2.67 0.55 -0.25 -3.49 2.20 -0.87 -5.00 119.74 110.21 3kr4 s LYS 326 Ca -0.04 1.40 -0.07 0.00 -0.36 0.00 0.00 55.97 56.89 3kr4 s LYS 326 Cb -0.01 0.78 -0.03 0.00 -1.51 0.00 0.00 37.83 37.07 3kr4 s LYS 326 CO -0.04 -0.20 0.07 0.42 -0.36 0.00 0.00 175.35 175.23 3kr4 s ILE 327 N 2.81 4.30 -0.17 5.43 -1.09 -1.26 -1.63 121.20 129.59 3kr4 s ILE 327 Ca -0.06 -0.22 -0.22 0.00 -2.23 0.00 0.00 60.65 57.92 3kr4 s ILE 327 Cb -0.12 -3.03 -0.02 0.00 -1.58 0.00 0.00 42.46 37.71 3kr4 s ILE 327 CO -0.18 0.31 0.69 -0.76 -1.23 0.00 0.00 174.94 173.77 3kr4 s LEU 328 N 1.61 4.18 0.76 2.97 1.02 0.59 -4.88 118.68 124.93 3kr4 s LEU 328 Ca 0.06 0.97 -0.03 0.00 0.02 0.00 0.00 54.13 55.15 3kr4 s LEU 328 Cb -0.15 -3.00 0.14 0.00 0.02 0.00 0.00 46.19 43.19 3kr4 s LEU 328 CO 0.04 -0.27 1.05 -0.83 0.02 0.00 0.00 176.35 176.35 3kr4 s GLY 329 N 1.11 1.76 0.27 -3.19 0.00 -1.26 -1.47 107.32 104.54 3kr4 s GLY 329 Ca 0.32 -1.61 -0.04 0.00 0.00 0.00 0.00 44.72 43.39 3kr4 s GLY 329 CO 0.12 -1.02 1.90 -2.08 0.00 0.00 0.00 173.10 172.02 3kr4 h VAL 330 N -0.71 1.24 -0.44 1.40 2.07 -1.96 -1.22 116.25 116.62 3kr4 h VAL 330 Ca -0.38 -0.56 -0.01 0.00 0.82 0.00 0.00 66.70 66.58 3kr4 h VAL 330 Cb 1.26 0.10 -0.02 0.00 -1.52 0.00 0.00 31.29 31.11 3kr4 h VAL 330 CO 0.41 0.26 0.25 0.11 0.02 0.00 0.00 177.57 178.61 3kr4 h LYS 331 N 1.14 0.61 -0.14 1.57 6.56 -1.96 -0.17 116.57 124.19 3kr4 h LYS 331 Ca 0.29 -0.06 -0.10 0.00 -1.06 0.00 0.00 60.65 59.72 3kr4 h LYS 331 Cb -0.01 -0.12 -0.01 0.00 -0.57 0.00 0.00 32.23 31.52 3kr4 h LYS 331 CO -0.05 0.47 -0.37 0.93 -2.06 0.00 0.00 179.45 178.37 3kr4 h GLU 332 N 0.58 0.29 -0.43 3.15 5.08 -1.81 -0.91 114.58 120.53 3kr4 h GLU 332 Ca 0.16 -0.13 -0.12 0.00 -1.00 0.00 0.00 59.36 58.27 3kr4 h GLU 332 Cb 0.03 -0.01 -0.01 0.00 0.50 0.00 0.00 28.75 29.26 3kr4 h GLU 332 CO -0.03 0.62 -0.21 -0.07 -1.00 0.00 0.00 179.01 178.33 3kr4 h LEU 333 N 0.25 0.87 -0.15 1.33 3.38 -0.88 -0.10 115.31 120.00 3kr4 h LEU 333 Ca 0.03 -0.31 -0.00 0.00 0.09 0.00 0.00 57.88 57.68 3kr4 h LEU 333 Cb 0.77 -0.24 -0.01 0.00 0.09 0.00 0.00 40.66 41.28 3kr4 h LEU 333 CO 0.06 1.05 0.08 -0.33 0.09 0.00 0.00 178.44 179.38 3kr4 h GLU 334 N 0.74 0.21 -0.69 1.13 5.08 -0.68 -1.51 114.58 118.86 3kr4 h GLU 334 Ca 0.10 -0.03 0.08 0.00 -1.00 0.00 0.00 59.36 58.51 3kr4 h GLU 334 Cb 0.74 -0.04 -0.04 0.00 0.50 0.00 0.00 28.75 29.91 3kr4 h GLU 334 CO 0.06 0.25 0.46 0.93 -1.00 0.00 0.00 179.01 179.71 3kr4 h GLU 335 N 0.12 0.63 -0.01 2.33 5.08 -0.70 0.20 114.58 122.23 3kr4 h GLU 335 Ca 0.05 -0.04 0.00 0.00 -1.00 0.00 0.00 59.36 58.37 3kr4 h GLU 335 Cb 0.10 -0.14 0.00 0.00 0.50 0.00 0.00 28.75 29.21 3kr4 h GLU 335 CO -0.01 0.42 0.00 1.28 -1.00 0.00 0.00 179.01 179.70 3kr4 n LEU 336 N -4.48 1.00 -2.41 1.33 4.77 -0.09 -4.94 117.00 112.18 3kr4 n LEU 336 Ca 0.11 -0.34 -0.18 0.00 -0.03 0.00 0.00 56.01 55.57 3kr4 n LEU 336 Cb 0.28 -0.00 0.03 0.00 -2.33 0.00 0.00 43.42 41.39 3kr4 n LEU 336 CO 0.33 0.17 -0.02 0.29 -1.33 0.00 0.00 177.39 176.83 3kr4 n LYS 337 N -0.21 -3.70 -1.55 3.23 5.02 0.69 -4.70 118.16 116.94 3kr4 n LYS 337 Ca 0.21 0.74 -0.41 0.00 -2.02 0.00 0.00 58.31 56.83 3kr4 n LYS 337 Cb 0.27 -5.23 -0.01 0.00 -0.02 0.00 0.00 35.03 30.04 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 -3.31 3.24 0.20 1.97 2.81 -0.73 -2.38 117.12 118.93 3kr4 n MET 338 Ca -0.10 -2.43 0.05 0.00 -1.81 0.00 0.00 57.70 53.41 3kr4 n MET 338 Cb 0.60 -3.07 0.42 0.00 -0.71 0.00 0.00 33.22 30.47 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 8.65 0.00 0.50 3.03 0.00 -1.82 0.18 103.07 113.61 3kr4 h GLY 339 Ca 0.71 0.00 -0.01 0.00 0.00 0.00 0.00 47.33 48.03 3kr4 h GLY 339 CO 1.84 0.00 -0.08 0.00 0.00 0.00 0.00 176.54 178.30 3kr4 h ALA 340 N 1.67 -0.22 -0.17 3.60 0.00 -1.83 -1.76 119.26 120.55 3kr4 h ALA 340 Ca -0.00 -0.22 0.00 0.00 0.00 0.00 0.00 54.91 54.69 3kr4 h ALA 340 Cb 0.66 0.09 -0.01 0.00 0.00 0.00 0.00 17.79 18.52 3kr4 h ALA 340 CO 0.04 -0.38 0.11 -0.92 0.00 0.00 0.00 179.25 178.11 3kr4 h TYR 341 N -0.72 0.21 -0.41 0.00 3.20 -1.60 -2.88 116.97 114.77 3kr4 h TYR 341 Ca -0.02 0.00 0.03 0.00 3.14 0.00 0.00 58.73 61.88 3kr4 h TYR 341 Cb 0.51 -0.07 -0.02 0.00 1.54 0.00 0.00 36.73 38.68 3kr4 h TYR 341 CO 0.07 0.14 0.27 -0.07 -1.64 0.00 0.00 178.16 176.93 3kr4 h LEU 342 N 0.23 0.38 -0.83 2.82 3.38 -0.69 -2.72 115.31 117.88 3kr4 h LEU 342 Ca 0.06 -0.01 -0.03 0.00 0.09 0.00 0.00 57.88 58.00 3kr4 h LEU 342 Cb -0.02 -0.09 -0.04 0.00 0.09 0.00 0.00 40.66 40.60 3kr4 h LEU 342 CO -0.01 0.26 0.40 0.28 0.09 0.00 0.00 178.44 179.46 3kr4 h SER 343 N 0.44 1.08 -0.68 -0.43 0.02 -1.10 -2.35 113.55 110.53 3kr4 h SER 343 Ca 0.16 -0.13 -0.04 0.00 -0.84 0.00 0.00 61.79 60.94 3kr4 h SER 343 Cb 0.12 -0.28 -0.03 0.00 0.14 0.00 0.00 62.40 62.35 3kr4 h SER 343 CO -0.04 0.91 0.27 0.58 -1.14 0.00 0.00 176.83 177.41 3kr4 h VAL 344 N 1.17 1.24 0.00 2.27 2.07 -1.39 -2.86 116.25 118.75 3kr4 h VAL 344 Ca 0.28 -0.77 0.00 0.00 0.82 0.00 0.00 66.70 67.04 3kr4 h VAL 344 Cb 0.11 0.41 0.00 0.00 -1.52 0.00 0.00 31.29 30.30 3kr4 h VAL 344 CO -0.04 0.31 0.00 0.61 0.02 0.00 0.00 177.57 178.47 3kr4 n GLY 345 N -0.93 -1.52 0.31 2.17 0.00 -0.92 -4.23 105.19 100.06 3kr4 n GLY 345 Ca 0.06 -0.03 0.06 0.00 0.00 0.00 0.00 46.02 46.12 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 0.00 0.62 0.00 1.61 1.57 -1.23 -1.37 116.57 117.77 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 0.57 -0.14 0.00 0.00 0.08 0.00 0.00 32.23 32.74 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 -1.32 -0.90 3.88 3.86 0.00 -1.25 -4.45 105.19 105.01 3kr4 n GLY 347 Ca 0.16 -0.17 -0.36 0.00 0.00 0.00 0.00 46.02 45.66 3kr4 n GLY 347 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 3kr4 s SER 348 N -1.96 6.45 0.36 1.61 0.15 -0.52 -4.55 113.70 115.24 3kr4 s SER 348 Ca 0.41 0.51 0.27 0.00 0.70 0.00 0.00 55.95 57.83 3kr4 s SER 348 Cb 0.19 -2.07 1.18 0.00 -1.71 0.00 0.00 66.02 63.60 3kr4 s SER 348 CO 0.32 0.33 1.81 0.00 1.20 0.00 0.00 173.24 176.89 3kr4 h MET 349 N 4.42 0.00 -5.18 5.44 -0.00 -1.89 -3.43 114.93 114.30 3kr4 h MET 349 Ca -0.52 0.00 -0.62 0.00 -0.00 0.00 0.00 59.70 58.56 3kr4 h MET 349 Cb 1.21 0.00 -0.14 0.00 -0.00 0.00 0.00 31.60 32.67 3kr4 h MET 349 CO 0.63 0.00 -0.37 0.71 -0.00 0.00 0.00 176.91 177.88 3kr4 s TYR 350 N -3.48 3.31 0.39 -0.10 1.51 -1.26 -4.90 117.35 112.83 3kr4 s TYR 350 Ca 0.02 0.36 -0.27 0.00 -1.01 0.00 0.00 57.07 56.17 3kr4 s TYR 350 Cb 0.09 -2.41 -0.11 0.00 -0.11 0.00 0.00 41.96 39.43 3kr4 s TYR 350 CO 0.41 -0.03 1.36 -2.30 -1.11 0.00 0.00 175.55 173.88 3kr4 n PRO 351 N 4.59 2.23 -1.76 -1.71 -0.02 -1.26 -4.84 135.00 132.23 3kr4 n PRO 351 Ca -0.12 0.79 -0.41 0.00 -2.02 0.00 0.00 63.50 61.74 3kr4 n PRO 351 Cb 0.52 -2.48 0.00 0.00 -0.02 0.00 0.00 33.50 31.52 3kr4 n PRO 351 CO 0.00 0.00 0.00 0.09 1.98 0.00 0.00 175.50 177.57 3kr4 n ASN 352 N 0.37 3.61 -3.85 2.55 4.13 -1.26 -4.51 115.26 116.31 3kr4 n ASN 352 Ca 0.04 1.21 -0.22 0.00 1.68 0.00 0.00 54.58 57.30 3kr4 n ASN 352 Cb 0.39 -1.60 -0.17 0.00 -1.54 0.00 0.00 39.78 36.85 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 -2.12 0.86 -0.24 3.52 -0.14 -0.90 -4.13 119.74 116.58 3kr4 s LYS 353 Ca 0.54 -0.05 -0.09 0.00 -1.36 0.00 0.00 55.97 55.02 3kr4 s LYS 353 Cb -0.48 -1.00 -0.04 0.00 -1.68 0.00 0.00 37.83 34.63 3kr4 s LYS 353 CO 0.63 -0.18 0.11 0.12 -0.76 0.00 0.00 175.35 175.26 3kr4 s PHE 354 N 1.40 3.18 -0.04 3.18 2.19 -0.54 -1.89 117.98 125.46 3kr4 s PHE 354 Ca -0.03 -0.10 -0.18 0.00 0.33 0.00 0.00 56.93 56.95 3kr4 s PHE 354 Cb -0.13 -2.24 -0.05 0.00 -1.31 0.00 0.00 43.02 39.28 3kr4 s PHE 354 CO -0.03 -0.15 0.50 0.42 1.83 0.00 0.00 175.22 177.80 3kr4 s ILE 355 N 1.31 5.03 -0.29 3.12 1.01 -0.25 -0.30 121.20 130.83 3kr4 s ILE 355 Ca 0.06 1.03 -0.03 0.00 0.00 0.00 0.00 60.65 61.70 3kr4 s ILE 355 Cb -0.15 -3.83 0.11 0.00 0.01 0.00 0.00 42.46 38.60 3kr4 s ILE 355 CO 0.05 0.44 0.16 -2.28 0.00 0.00 0.00 174.94 173.31 3kr4 s HIS 356 N -0.18 0.21 0.12 3.97 2.46 -0.65 -1.87 115.29 119.36 3kr4 s HIS 356 Ca 0.27 -0.80 0.01 0.00 0.47 0.00 0.00 55.06 55.01 3kr4 s HIS 356 Cb -0.17 -0.83 -0.04 0.00 -0.13 0.00 0.00 32.58 31.42 3kr4 s HIS 356 CO 0.14 -0.85 0.28 -0.51 -2.47 0.00 0.00 174.74 171.33 3kr4 s LEU 357 N 2.09 4.33 -0.05 8.88 1.02 -0.46 -2.04 118.68 132.44 3kr4 s LEU 357 Ca 0.10 0.25 0.01 0.00 0.02 0.00 0.00 54.13 54.51 3kr4 s LEU 357 Cb -0.16 -2.98 0.02 0.00 0.02 0.00 0.00 46.19 43.09 3kr4 s LEU 357 CO -0.34 0.08 -0.04 -0.89 0.02 0.00 0.00 176.35 175.18 3kr4 s THR 358 N -1.67 0.52 -0.19 5.49 2.01 -0.68 0.01 115.64 121.13 3kr4 s THR 358 Ca 0.35 -0.09 -0.09 0.00 0.31 0.00 0.00 61.69 62.18 3kr4 s THR 358 Cb -0.12 -0.57 -0.05 0.00 0.01 0.00 0.00 72.50 71.78 3kr4 s THR 358 CO 0.28 0.23 0.12 -0.47 -0.69 0.00 0.00 174.62 174.09 3kr4 s TYR 359 N 1.10 3.40 -0.03 4.92 5.04 0.82 -2.22 117.35 130.37 3kr4 s TYR 359 Ca -0.08 0.30 0.06 0.00 -2.44 0.00 0.00 57.07 54.91 3kr4 s TYR 359 Cb -0.14 -2.11 -0.01 0.00 0.35 0.00 0.00 41.96 40.04 3kr4 s TYR 359 CO -0.01 0.32 -0.22 0.21 -1.34 0.00 0.00 175.55 174.51 3kr4 s LYS 360 N 0.18 1.97 0.45 4.97 2.20 -1.26 -1.50 119.74 126.75 3kr4 s LYS 360 Ca 0.08 -0.78 -0.21 0.00 -0.36 0.00 0.00 55.97 54.70 3kr4 s LYS 360 Cb -0.11 -1.80 -0.10 0.00 -1.51 0.00 0.00 37.83 34.30 3kr4 s LYS 360 CO -0.01 0.41 0.99 -1.12 -0.36 0.00 0.00 175.35 175.26 3kr4 s SER 361 N -0.33 6.70 0.58 1.43 0.01 -0.73 -5.03 113.70 116.33 3kr4 s SER 361 Ca 0.03 1.80 -0.18 0.00 1.31 0.00 0.00 55.95 58.91 3kr4 s SER 361 Cb -0.10 -2.55 -0.04 0.00 0.21 0.00 0.00 66.02 63.54 3kr4 s SER 361 CO 0.01 -0.53 1.14 -1.59 0.41 0.00 0.00 173.24 172.67 3kr4 s LYS 362 N -3.17 3.13 0.00 12.44 0.00 -1.26 -4.87 119.74 126.00 3kr4 s LYS 362 Ca 0.64 1.59 0.00 0.00 0.00 0.00 0.00 55.97 58.20 3kr4 s LYS 362 Cb -0.12 -1.98 0.00 0.00 0.00 0.00 0.00 37.83 35.73 3kr4 s LYS 362 CO 0.16 -1.03 0.00 0.41 0.00 0.00 0.00 175.35 174.89 3kr4 n GLY 363 N 0.05 -1.68 3.68 0.59 0.00 -1.26 -3.74 105.19 102.82 3kr4 n GLY 363 Ca 0.12 -1.53 -0.50 0.00 0.00 0.00 0.00 46.02 44.10 3kr4 n GLY 363 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 3kr4 n ASP 364 N -2.16 3.03 -4.62 1.61 2.03 -1.26 -4.68 116.55 110.50 3kr4 n ASP 364 Ca 0.00 1.02 -0.43 0.00 0.52 0.00 0.00 54.79 55.90 3kr4 n ASP 364 Cb 0.00 -1.31 -0.03 0.00 -0.72 0.00 0.00 41.12 39.06 3kr4 n ASP 364 CO 0.00 0.00 0.00 -0.69 -1.92 0.00 0.00 177.20 174.59 3kr4 s VAL 365 N 3.31 4.57 -0.39 5.18 1.01 -1.26 -4.10 120.40 128.73 3kr4 s VAL 365 Ca 0.92 1.48 0.22 0.00 0.00 0.00 0.00 61.98 64.59 3kr4 s VAL 365 Cb -0.80 -4.35 -0.29 0.00 0.00 0.00 0.00 36.38 30.94 3kr4 s VAL 365 CO 0.53 -0.47 0.65 0.29 0.00 0.00 0.00 175.10 176.10 3kr4 n LYS 366 N 6.75 0.42 -3.74 2.72 5.02 0.97 -4.95 118.16 125.35 3kr4 n LYS 366 Ca 0.09 -0.12 -0.13 0.00 -2.02 0.00 0.00 58.31 56.13 3kr4 n LYS 366 Cb 0.48 -1.52 -0.10 0.00 -0.02 0.00 0.00 35.03 33.86 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 -3.33 0.45 -0.04 1.97 -0.14 -1.07 -5.04 119.74 112.55 3kr4 s LYS 367 Ca -0.02 0.50 0.07 0.00 -1.36 0.00 0.00 55.97 55.16 3kr4 s LYS 367 Cb 0.15 0.22 -0.02 0.00 -1.68 0.00 0.00 37.83 36.50 3kr4 s LYS 367 CO 0.89 -0.06 -0.25 0.15 -0.76 0.00 0.00 175.35 175.32 3kr4 s LYS 368 N 0.15 2.31 -0.01 1.68 1.02 -1.26 -0.74 119.74 122.89 3kr4 s LYS 368 Ca -0.00 -0.91 0.00 0.00 0.02 0.00 0.00 55.97 55.08 3kr4 s LYS 368 Cb -0.03 -2.08 0.01 0.00 -0.52 0.00 0.00 37.83 35.21 3kr4 s LYS 368 CO 0.01 0.47 -0.01 0.42 -0.92 0.00 0.00 175.35 175.32 3kr4 s ILE 369 N -0.39 0.10 -0.15 2.17 1.01 0.56 0.14 121.20 124.64 3kr4 s ILE 369 Ca 0.03 0.00 0.00 0.00 0.00 0.00 0.00 60.65 60.69 3kr4 s ILE 369 Cb -0.12 -0.13 -0.00 0.00 0.01 0.00 0.00 42.46 42.22 3kr4 s ILE 369 CO 0.01 0.06 -0.15 0.00 0.00 0.00 0.00 174.94 174.87 3kr4 s ALA 370 N 0.31 2.53 -0.24 9.38 0.00 -0.46 -0.64 121.76 132.63 3kr4 s ALA 370 Ca -0.03 -1.01 -0.04 0.00 0.00 0.00 0.00 51.96 50.88 3kr4 s ALA 370 Cb -0.05 -1.23 0.00 0.00 0.00 0.00 0.00 23.12 21.85 3kr4 s ALA 370 CO -0.01 0.03 -0.02 -0.51 0.00 0.00 0.00 175.76 175.24 3kr4 s LEU 371 N 0.72 3.13 -0.15 0.00 1.43 0.20 -1.32 118.68 122.69 3kr4 s LEU 371 Ca -0.07 -0.55 -0.00 0.00 -1.03 0.00 0.00 54.13 52.48 3kr4 s LEU 371 Cb -0.15 -1.75 -0.01 0.00 0.03 0.00 0.00 46.19 44.31 3kr4 s LEU 371 CO 0.01 -0.07 -0.14 -0.69 0.23 0.00 0.00 176.35 175.69 3kr4 s VAL 372 N 1.45 2.84 -0.08 -1.59 1.01 0.10 -0.72 120.40 123.40 3kr4 s VAL 372 Ca 0.04 -0.72 0.03 0.00 0.00 0.00 0.00 61.98 61.33 3kr4 s VAL 372 Cb -0.15 -2.20 -0.02 0.00 0.00 0.00 0.00 36.38 34.01 3kr4 s VAL 372 CO -0.02 0.51 -0.17 -0.83 0.00 0.00 0.00 175.10 174.59 3kr4 s GLY 373 N 0.66 1.48 0.13 4.51 0.00 -0.26 -0.48 107.32 113.34 3kr4 s GLY 373 Ca -0.07 -0.96 -0.31 0.00 0.00 0.00 0.00 44.72 43.38 3kr4 s GLY 373 CO 0.02 -0.50 1.43 1.25 0.00 0.00 0.00 173.10 175.31 3kr4 s LYS 374 N -0.14 4.30 -0.49 2.90 2.20 -0.68 -4.02 119.74 123.81 3kr4 s LYS 374 Ca -0.02 2.14 0.08 0.00 -0.36 0.00 0.00 55.97 57.81 3kr4 s LYS 374 Cb -0.14 -3.23 0.36 0.00 -1.51 0.00 0.00 37.83 33.32 3kr4 s LYS 374 CO 0.04 -0.48 0.91 0.41 -0.36 0.00 0.00 175.35 175.87 3kr4 n GLY 375 N 3.56 4.83 3.57 5.54 0.00 -1.26 -0.99 105.19 120.43 3kr4 n GLY 375 Ca 0.12 -2.38 -0.42 0.00 0.00 0.00 0.00 46.02 43.34 3kr4 n GLY 375 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 3kr4 s ILE 376 N -3.96 4.81 -0.20 -0.61 -1.09 -0.92 -2.26 121.20 116.97 3kr4 s ILE 376 Ca 0.45 0.61 0.23 0.00 -2.23 0.00 0.00 60.65 59.72 3kr4 s ILE 376 Cb 0.33 -4.15 0.27 0.00 -1.58 0.00 0.00 42.46 37.33 3kr4 s ILE 376 CO -0.12 -0.42 1.67 0.71 -1.23 0.00 0.00 174.94 175.56 3kr4 h THR 377 N 5.75 0.27 -2.22 2.92 1.35 -1.19 -2.22 112.91 117.57 3kr4 h THR 377 Ca -0.26 -1.19 -0.03 0.00 -0.55 0.00 0.00 66.41 64.38 3kr4 h THR 377 Cb 1.10 1.97 -0.23 0.00 -1.73 0.00 0.00 68.15 69.26 3kr4 h THR 377 CO 0.88 0.14 -0.08 0.12 -0.25 0.00 0.00 175.52 176.32 3kr4 s PHE 378 N -3.31 -0.90 -0.33 4.73 5.36 -1.26 -4.36 117.98 117.92 3kr4 s PHE 378 Ca 0.04 1.84 0.01 0.00 -0.96 0.00 0.00 56.93 57.86 3kr4 s PHE 378 Cb 0.07 0.50 0.08 0.00 -0.34 0.00 0.00 43.02 43.33 3kr4 s PHE 378 CO 0.66 -0.46 0.05 0.34 -1.46 0.00 0.00 175.22 174.35 3kr4 s ASP 379 N 1.49 4.86 0.11 6.13 2.15 -1.18 -1.55 116.67 128.67 3kr4 s ASP 379 Ca -0.09 -1.78 0.26 0.00 0.43 0.00 0.00 52.55 51.37 3kr4 s ASP 379 Cb -0.06 -1.69 0.67 0.00 -0.30 0.00 0.00 42.92 41.54 3kr4 s ASP 379 CO -0.16 -0.36 1.58 -1.54 -0.17 0.00 0.00 175.17 174.52 3kr4 n SER 380 N 4.46 0.58 0.00 -0.34 3.41 -0.73 -4.80 113.62 116.20 3kr4 n SER 380 Ca -0.05 0.27 0.00 0.00 -0.26 0.00 0.00 58.87 58.83 3kr4 n SER 380 Cb 0.42 -0.23 0.00 0.00 -0.26 0.00 0.00 64.21 64.14 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 1.38 3.37 7.00 5.00 0.00 -1.26 -1.14 105.19 119.54 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 -1.94 -0.25 0.36 -0.02 0.00 -1.26 -2.06 105.19 100.02 3kr4 n GLY 382 Ca 0.00 -1.04 0.16 0.00 0.00 0.00 0.00 46.02 45.14 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 0.17 0.00 1.61 0.05 -1.81 -1.51 116.97 115.48 3kr4 h TYR 383 Ca 0.00 0.00 -0.59 0.00 0.05 0.00 0.00 58.73 58.20 3kr4 h TYR 383 Cb 0.00 -0.05 0.02 0.00 1.01 0.00 0.00 36.73 37.70 3kr4 h TYR 383 CO 0.00 0.08 2.86 0.09 -1.05 0.00 0.00 178.16 180.14 3kr4 n ASN 384 N -4.43 4.66 -4.76 3.88 4.13 -1.22 -4.98 115.26 112.54 3kr4 n ASN 384 Ca 0.09 -2.59 -0.40 0.00 1.68 0.00 0.00 54.58 53.36 3kr4 n ASN 384 Cb 0.47 -1.31 0.02 0.00 -1.54 0.00 0.00 39.78 37.42 3kr4 n ASN 384 CO 0.00 0.00 0.00 -0.11 0.28 0.00 0.00 177.26 177.43 3kr4 n LEU 385 N 5.49 5.06 -4.57 3.41 7.94 -0.57 -4.47 117.00 129.29 3kr4 n LEU 385 Ca 0.54 1.13 -0.35 0.00 -1.11 0.00 0.00 56.01 56.22 3kr4 n LEU 385 Cb 0.29 -1.60 -0.03 0.00 0.53 0.00 0.00 43.42 42.60 3kr4 n LEU 385 CO 0.88 -0.13 1.61 -0.54 -1.11 0.00 0.00 177.39 178.09 3kr4 s LYS 386 N -2.40 3.18 -0.00 1.96 1.02 -0.29 -4.54 119.74 118.66 3kr4 s LYS 386 Ca 0.60 -1.23 0.02 0.00 0.02 0.00 0.00 55.97 55.38 3kr4 s LYS 386 Cb -0.45 -5.32 -0.03 0.00 -0.52 0.00 0.00 37.83 31.51 3kr4 s LYS 386 CO 0.58 -2.99 0.08 0.00 -0.92 0.00 0.00 175.35 172.11 3kr4 n ALA 387 N 11.39 2.24 -1.77 5.17 0.00 -1.26 -4.63 120.51 131.65 3kr4 n ALA 387 Ca 0.43 -0.06 -0.39 0.00 0.00 0.00 0.00 53.44 53.42 3kr4 n ALA 387 Cb 0.47 -0.08 -0.04 0.00 0.00 0.00 0.00 19.45 19.80 3kr4 n ALA 387 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3kr4 s ALA 388 N -1.40 3.28 0.15 0.00 0.00 -1.26 -4.95 121.76 117.58 3kr4 s ALA 388 Ca 0.00 0.80 -0.34 0.00 0.00 0.00 0.00 51.96 52.43 3kr4 s ALA 388 Cb 0.02 -3.30 -0.16 0.00 0.00 0.00 0.00 23.12 19.68 3kr4 s ALA 388 CO 0.09 -0.15 1.25 -2.30 0.00 0.00 0.00 175.76 174.65 3kr4 n PRO 389 N 0.72 1.27 -0.06 0.00 -0.02 -1.26 -1.08 135.00 134.58 3kr4 n PRO 389 Ca 0.01 0.46 0.00 0.00 -2.02 0.00 0.00 63.50 61.95 3kr4 n PRO 389 Cb 0.47 -2.02 0.00 0.00 -0.02 0.00 0.00 33.50 31.93 3kr4 n PRO 389 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3kr4 n GLY 390 N 2.22 0.99 0.00 -1.23 0.00 -1.26 -4.93 105.19 100.98 3kr4 n GLY 390 Ca 0.16 0.00 0.13 0.00 0.00 0.00 0.00 46.02 46.31 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 0.00 -3.95 1.61 3.41 -0.24 -4.93 113.62 109.53 3kr4 n SER 391 Ca 0.00 0.42 -0.31 0.00 -0.26 0.00 0.00 58.87 58.72 3kr4 n SER 391 Cb 0.00 -0.47 0.02 0.00 -0.26 0.00 0.00 64.21 63.50 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 -1.47 -5.27 -0.17 4.33 2.81 -1.26 -4.86 117.12 111.23 3kr4 n MET 392 Ca 0.08 0.57 0.12 0.00 -1.81 0.00 0.00 57.70 56.66 3kr4 n MET 392 Cb 0.31 -5.44 0.45 0.00 -0.71 0.00 0.00 33.22 27.83 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 -2.03 0.87 0.00 2.02 2.10 -1.92 0.48 117.51 119.04 3kr4 h ILE 393 Ca -0.58 -0.18 0.00 0.00 1.08 0.00 0.00 64.86 65.18 3kr4 h ILE 393 Cb 1.38 0.29 0.00 0.00 -1.09 0.00 0.00 36.82 37.39 3kr4 h ILE 393 CO 0.68 0.10 0.06 -2.24 -1.08 0.00 0.00 178.15 175.67 3kr4 h ASP 394 N 0.53 0.00 -0.03 2.19 2.03 -1.95 -2.15 116.42 117.04 3kr4 h ASP 394 Ca 0.36 0.00 0.00 0.00 -0.73 0.00 0.00 57.03 56.66 3kr4 h ASP 394 Cb 0.65 0.00 0.00 0.00 -0.83 0.00 0.00 39.33 39.15 3kr4 h ASP 394 CO -0.12 0.00 -0.02 -0.11 -1.03 0.00 0.00 179.24 177.95 3kr4 n LEU 395 N -2.87 2.80 0.00 0.15 7.94 0.16 -4.62 117.00 120.57 3kr4 n LEU 395 Ca -0.03 -0.94 0.12 0.00 -1.11 0.00 0.00 56.01 54.06 3kr4 n LEU 395 Cb 0.11 -0.00 0.64 0.00 0.53 0.00 0.00 43.42 44.71 3kr4 n LEU 395 CO 0.17 0.47 0.91 0.23 -1.11 0.00 0.00 177.39 178.06 3kr4 n MET 396 N 1.16 0.42 0.23 1.96 2.81 -0.81 -0.75 117.12 122.15 3kr4 n MET 396 Ca 0.14 0.04 0.15 0.00 -1.81 0.00 0.00 57.70 56.23 3kr4 n MET 396 Cb 0.57 -1.50 0.65 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 -0.07 0.03 2.10 -1.82 -2.49 116.57 114.32 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 0.20 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 31.53 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 -3.06 0.08 1.53 0.07 -0.00 0.07 -4.09 117.46 112.06 3kr4 n PHE 398 Ca 0.02 -0.04 0.03 0.00 -0.00 0.00 0.00 57.45 57.46 3kr4 n PHE 398 Cb 0.62 0.00 0.16 0.00 -0.00 0.00 0.00 39.48 40.26 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 -0.14 0.00 -0.63 5.98 2.03 -0.95 -2.16 116.55 120.68 3kr4 n ASP 399 Ca 0.17 -1.36 0.08 0.00 0.52 0.00 0.00 54.79 54.21 3kr4 n ASP 399 Cb 0.25 0.00 0.22 0.00 -0.72 0.00 0.00 41.12 40.86 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 -0.61 2.32 -0.02 -0.67 0.00 -0.83 -2.17 117.12 115.13 3kr4 n MET 400 Ca 0.04 -2.78 0.08 0.00 0.00 0.00 0.00 57.70 55.04 3kr4 n MET 400 Cb 0.02 -1.73 0.47 0.00 0.00 0.00 0.00 33.22 31.98 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 1.16 0.40 -0.12 3.17 0.02 -1.58 -0.62 113.55 115.99 3kr4 h SER 401 Ca 0.01 -0.00 -0.04 0.00 -0.84 0.00 0.00 61.79 60.92 3kr4 h SER 401 Cb 1.31 -0.09 -0.00 0.00 0.14 0.00 0.00 62.40 63.75 3kr4 h SER 401 CO 0.16 0.27 -0.07 1.23 -1.14 0.00 0.00 176.83 177.27 3kr4 h GLY 402 N 0.46 0.28 0.17 -3.77 0.00 -1.74 0.77 103.07 99.25 3kr4 h GLY 402 Ca 0.20 -0.26 0.09 0.00 0.00 0.00 0.00 47.33 47.35 3kr4 h GLY 402 CO -0.05 0.24 -0.07 0.00 0.00 0.00 0.00 176.54 176.66 3kr4 h ALA 404 N 1.42 0.82 -0.93 0.00 0.00 -0.86 -0.67 119.26 119.04 3kr4 h ALA 404 Ca 0.22 -0.16 0.09 0.00 0.00 0.00 0.00 54.91 55.06 3kr4 h ALA 404 Cb 0.33 -0.25 -0.07 0.00 0.00 0.00 0.00 17.79 17.80 3kr4 h ALA 404 CO -0.42 0.41 0.57 0.00 0.00 0.00 0.00 179.25 179.81 3kr4 h ALA 405 N 1.11 1.33 -0.12 0.00 0.00 -0.26 0.96 119.26 122.28 3kr4 h ALA 405 Ca 0.21 0.01 -0.15 0.00 0.00 0.00 0.00 54.91 54.98 3kr4 h ALA 405 Cb 0.17 -0.21 -0.01 0.00 0.00 0.00 0.00 17.79 17.74 3kr4 h ALA 405 CO -0.02 0.25 -0.58 0.28 0.00 0.00 0.00 179.25 179.18 3kr4 h VAL 406 N 0.98 1.35 -0.03 0.00 2.07 0.13 -1.18 116.25 119.56 3kr4 h VAL 406 Ca 0.43 -1.88 -0.21 0.00 0.82 0.00 0.00 66.70 65.86 3kr4 h VAL 406 Cb 0.32 1.89 -0.00 0.00 -1.52 0.00 0.00 31.29 31.98 3kr4 h VAL 406 CO -0.22 0.57 -0.86 -0.07 0.02 0.00 0.00 177.57 177.01 3kr4 h LEU 407 N 0.30 0.52 -0.52 2.57 3.38 -0.68 -1.80 115.31 119.08 3kr4 h LEU 407 Ca -0.00 -0.39 -0.06 0.00 0.09 0.00 0.00 57.88 57.52 3kr4 h LEU 407 Cb 1.10 -0.16 -0.02 0.00 0.09 0.00 0.00 40.66 41.67 3kr4 h LEU 407 CO 0.10 1.17 0.08 1.23 0.09 0.00 0.00 178.44 181.11 3kr4 h GLY 408 N 1.25 0.94 0.83 0.83 0.00 -0.79 -0.81 103.07 105.32 3kr4 h GLY 408 Ca -0.06 -0.63 0.04 0.00 0.00 0.00 0.00 47.33 46.68 3kr4 h GLY 408 CO 0.15 0.58 0.47 0.00 0.00 0.00 0.00 176.54 177.74 3kr4 h ALA 410 N 1.34 0.66 -0.49 0.00 0.00 -0.69 0.35 119.26 120.43 3kr4 h ALA 410 Ca 0.31 0.02 0.09 0.00 0.00 0.00 0.00 54.91 55.33 3kr4 h ALA 410 Cb 0.06 -0.07 -0.07 0.00 0.00 0.00 0.00 17.79 17.70 3kr4 h ALA 410 CO -0.13 -0.08 0.05 -0.92 0.00 0.00 0.00 179.25 178.17 3kr4 h TYR 411 N 0.51 0.07 -0.04 0.00 3.20 -0.91 0.17 116.97 119.97 3kr4 h TYR 411 Ca 0.23 0.03 -0.01 0.00 3.14 0.00 0.00 58.73 62.12 3kr4 h TYR 411 Cb 0.13 0.04 -0.00 0.00 1.54 0.00 0.00 36.73 38.45 3kr4 h TYR 411 CO -0.10 -0.05 -0.00 0.00 -1.64 0.00 0.00 178.16 176.36 3kr4 h VAL 413 N -0.23 1.07 -0.41 0.00 2.07 -0.91 0.11 116.25 117.95 3kr4 h VAL 413 Ca 0.01 -0.19 0.00 0.00 0.82 0.00 0.00 66.70 67.35 3kr4 h VAL 413 Cb 0.35 0.95 -0.02 0.00 -1.52 0.00 0.00 31.29 31.04 3kr4 h VAL 413 CO 0.00 0.07 0.27 1.23 0.02 0.00 0.00 177.57 179.16 3kr4 h GLY 414 N 0.15 0.58 0.28 2.17 0.00 -0.64 0.27 103.07 105.88 3kr4 h GLY 414 Ca 0.05 -0.22 -0.08 0.00 0.00 0.00 0.00 47.33 47.08 3kr4 h GLY 414 CO -0.01 0.21 -0.37 -0.84 0.00 0.00 0.00 176.54 175.54 3kr4 h THR 415 N 0.56 1.66 0.00 4.70 2.02 -0.94 -3.36 112.91 117.55 3kr4 h THR 415 Ca 0.15 -2.42 -0.13 0.00 0.77 0.00 0.00 66.41 64.77 3kr4 h THR 415 Cb -0.06 3.29 -0.02 0.00 -1.74 0.00 0.00 68.15 69.63 3kr4 h THR 415 CO -0.03 0.65 -0.64 -0.07 0.37 0.00 0.00 175.52 175.80 3kr4 h LEU 416 N -0.74 0.00 -2.56 2.58 3.38 -0.63 -3.49 115.31 113.85 3kr4 h LEU 416 Ca -0.07 0.00 -0.30 0.00 0.09 0.00 0.00 57.88 57.60 3kr4 h LEU 416 Cb 1.27 0.00 0.17 0.00 0.09 0.00 0.00 40.66 42.19 3kr4 h LEU 416 CO 0.06 0.64 -0.87 0.29 0.09 0.00 0.00 178.44 178.65 3kr4 n LYS 417 N -3.40 -2.33 -1.13 1.13 5.02 0.92 -4.96 118.16 113.41 3kr4 n LYS 417 Ca 0.00 0.77 -0.32 0.00 -2.02 0.00 0.00 58.31 56.75 3kr4 n LYS 417 Cb 0.73 -5.43 0.11 0.00 -0.02 0.00 0.00 35.03 30.43 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 -4.85 1.87 0.38 1.97 0.04 -1.26 -5.02 135.00 128.12 3kr4 s PRO 418 Ca 0.43 1.38 0.07 0.00 0.04 0.00 0.00 61.00 62.92 3kr4 s PRO 418 Cb -0.08 -1.84 -0.01 0.00 0.04 0.00 0.00 34.50 32.61 3kr4 s PRO 418 CO 0.77 -1.97 0.44 -1.21 0.04 0.00 0.00 177.00 175.08 3kr4 s GLU 419 N -4.64 2.83 -1.15 4.56 2.02 -1.26 -4.62 118.70 116.43 3kr4 s GLU 419 Ca 0.65 -1.25 0.00 0.00 0.02 0.00 0.00 54.97 54.39 3kr4 s GLU 419 Cb -0.21 -2.64 0.00 0.00 0.10 0.00 0.00 34.13 31.38 3kr4 s GLU 419 CO 0.54 -0.08 0.00 0.09 0.02 0.00 0.00 175.26 175.83 3kr4 n ASN 420 N -1.63 -3.72 -4.09 -0.19 3.02 -1.25 -4.96 115.26 102.45 3kr4 n ASN 420 Ca 0.03 0.23 -0.14 0.00 -0.03 0.00 0.00 54.58 54.67 3kr4 n ASN 420 Cb 0.59 -3.26 -0.11 0.00 -0.61 0.00 0.00 39.78 36.39 3kr4 n ASN 420 CO 0.00 0.00 0.00 0.54 -2.62 0.00 0.00 177.26 175.18 3kr4 s VAL 421 N -2.43 0.65 -0.05 2.41 0.11 -1.26 -0.02 120.40 119.81 3kr4 s VAL 421 Ca 0.00 -1.19 0.02 0.00 -2.93 0.00 0.00 61.98 57.88 3kr4 s VAL 421 Cb 0.00 -0.78 0.01 0.00 -1.53 0.00 0.00 36.38 34.08 3kr4 s VAL 421 CO 0.00 -0.40 -0.11 -0.70 -3.33 0.00 0.00 175.10 170.56 3kr4 s GLU 422 N -1.80 1.45 -0.07 1.54 2.12 0.08 -1.78 118.70 120.24 3kr4 s GLU 422 Ca -0.07 -0.36 0.01 0.00 0.36 0.00 0.00 54.97 54.92 3kr4 s GLU 422 Cb -0.09 -1.24 0.02 0.00 0.26 0.00 0.00 34.13 33.08 3kr4 s GLU 422 CO 0.00 0.04 -0.09 0.42 -0.54 0.00 0.00 175.26 175.09 3kr4 s ILE 423 N 0.59 0.96 -0.19 -3.70 1.01 -0.57 -0.32 121.20 118.98 3kr4 s ILE 423 Ca -0.12 -0.34 -0.08 0.00 0.00 0.00 0.00 60.65 60.11 3kr4 s ILE 423 Cb -0.14 -0.92 -0.04 0.00 0.01 0.00 0.00 42.46 41.36 3kr4 s ILE 423 CO 0.03 0.33 0.08 -1.00 0.00 0.00 0.00 174.94 174.38 3kr4 s HIS 424 N 1.01 3.27 -0.38 3.97 3.76 0.18 -0.13 115.29 126.98 3kr4 s HIS 424 Ca -0.08 0.10 -0.10 0.00 -0.15 0.00 0.00 55.06 54.83 3kr4 s HIS 424 Cb -0.15 -2.12 0.04 0.00 1.11 0.00 0.00 32.58 31.47 3kr4 s HIS 424 CO -0.00 0.14 0.20 -0.06 -0.85 0.00 0.00 174.74 174.17 3kr4 s PHE 425 N 0.50 3.27 -0.03 1.40 0.08 0.10 -0.63 117.98 122.66 3kr4 s PHE 425 Ca 0.04 -1.19 0.05 0.00 0.12 0.00 0.00 56.93 55.95 3kr4 s PHE 425 Cb -0.12 -2.51 -0.03 0.00 -0.57 0.00 0.00 43.02 39.79 3kr4 s PHE 425 CO 0.00 -0.71 -0.16 -0.51 -0.10 0.00 0.00 175.22 173.74 3kr4 s LEU 426 N 1.49 2.62 -0.14 -0.37 1.43 0.10 -1.36 118.68 122.45 3kr4 s LEU 426 Ca 0.01 -0.27 -0.06 0.00 -1.03 0.00 0.00 54.13 52.78 3kr4 s LEU 426 Cb -0.20 -1.52 0.06 0.00 0.03 0.00 0.00 46.19 44.56 3kr4 s LEU 426 CO 0.05 0.33 0.31 -0.55 0.23 0.00 0.00 176.35 176.72 3kr4 s SER 427 N -0.84 -0.17 -0.88 2.29 0.15 -0.78 -1.10 113.70 112.36 3kr4 s SER 427 Ca 0.12 0.69 -0.21 0.00 0.70 0.00 0.00 55.95 57.25 3kr4 s SER 427 Cb -0.10 0.69 0.09 0.00 -1.71 0.00 0.00 66.02 64.99 3kr4 s SER 427 CO 0.01 -0.20 1.18 0.00 1.20 0.00 0.00 173.24 175.44 3kr4 s ALA 428 N 1.76 3.11 0.01 5.45 0.00 -1.26 -1.09 121.76 129.74 3kr4 s ALA 428 Ca -0.06 -2.36 -0.19 0.00 0.00 0.00 0.00 51.96 49.35 3kr4 s ALA 428 Cb -0.11 -4.15 -0.06 0.00 0.00 0.00 0.00 23.12 18.81 3kr4 s ALA 428 CO -0.10 -3.12 0.55 0.08 0.00 0.00 0.00 175.76 173.17 3kr4 s VAL 429 N 3.75 4.90 0.00 0.00 1.01 -0.79 -4.19 120.40 125.08 3kr4 s VAL 429 Ca 0.34 1.15 0.00 0.00 0.00 0.00 0.00 61.98 63.47 3kr4 s VAL 429 Cb -0.06 -3.88 0.00 0.00 0.00 0.00 0.00 36.38 32.44 3kr4 s VAL 429 CO -0.04 0.47 0.00 0.00 0.00 0.00 0.00 175.10 175.53 3kr4 s GLU 431 N -1.94 0.02 -0.44 0.00 2.12 -1.26 -0.71 118.70 116.49 3kr4 s GLU 431 Ca 0.00 -0.01 -0.09 0.00 0.36 0.00 0.00 54.97 55.23 3kr4 s GLU 431 Cb 0.00 0.01 0.10 0.00 0.26 0.00 0.00 34.13 34.50 3kr4 s GLU 431 CO 0.00 -0.00 0.29 1.21 -0.54 0.00 0.00 175.26 176.21 3kr4 s ASN 432 N -0.05 5.62 0.38 -1.70 2.47 -0.60 -4.39 114.94 116.68 3kr4 s ASN 432 Ca -0.01 -1.72 0.04 0.00 0.42 0.00 0.00 52.86 51.59 3kr4 s ASN 432 Cb -0.00 -1.98 -0.05 0.00 -1.45 0.00 0.00 41.25 37.77 3kr4 s ASN 432 CO -0.00 -0.60 0.06 -0.04 -3.72 0.00 0.00 177.10 172.80 3kr4 s MET 433 N 1.37 1.84 -0.16 0.43 -1.94 -1.26 -1.78 119.30 117.80 3kr4 s MET 433 Ca 0.04 -2.08 -0.03 0.00 -1.71 0.00 0.00 55.69 51.92 3kr4 s MET 433 Cb -0.24 -1.00 -0.02 0.00 2.01 0.00 0.00 34.83 35.58 3kr4 s MET 433 CO 0.00 -0.27 -0.07 0.08 -0.01 0.00 0.00 175.02 174.75 3kr4 s VAL 434 N -3.13 3.51 0.12 -6.03 1.01 -1.26 -4.53 120.40 110.08 3kr4 s VAL 434 Ca 0.29 -0.48 -0.26 0.00 0.00 0.00 0.00 61.98 61.53 3kr4 s VAL 434 Cb 0.06 -2.53 0.07 0.00 0.00 0.00 0.00 36.38 33.98 3kr4 s VAL 434 CO 0.14 0.49 0.90 -0.55 0.00 0.00 0.00 175.10 176.08 3kr4 s SER 435 N 0.58 -0.26 0.59 3.32 0.15 -1.26 -4.98 113.70 111.84 3kr4 s SER 435 Ca -0.05 -0.28 0.32 0.00 0.70 0.00 0.00 55.95 56.64 3kr4 s SER 435 Cb -0.15 0.48 1.87 0.00 -1.71 0.00 0.00 66.02 66.51 3kr4 s SER 435 CO 0.03 -0.86 2.25 0.07 1.20 0.00 0.00 173.24 175.93 3kr4 h LYS 436 N 2.00 0.00 -0.01 5.44 2.10 -1.98 -3.04 116.57 121.09 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 1.24 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 32.57 3kr4 h LYS 436 CO 0.28 0.02 -0.26 0.09 -2.00 0.00 0.00 179.45 177.57 3kr4 n ASN 437 N -3.69 0.82 -4.75 7.07 5.03 -1.26 -4.99 115.26 113.49 3kr4 n ASN 437 Ca -0.03 -0.70 -0.35 0.00 0.87 0.00 0.00 54.58 54.37 3kr4 n ASN 437 Cb 0.10 0.10 0.04 0.00 -1.02 0.00 0.00 39.78 39.01 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 -2.59 5.08 0.76 6.41 0.01 -1.15 -3.83 113.70 118.39 3kr4 s SER 438 Ca 0.23 2.26 -0.12 0.00 1.31 0.00 0.00 55.95 59.62 3kr4 s SER 438 Cb 0.19 -2.58 0.05 0.00 0.21 0.00 0.00 66.02 63.89 3kr4 s SER 438 CO 0.54 -1.66 1.12 -0.72 0.41 0.00 0.00 173.24 172.92 3kr4 s TYR 439 N -1.87 2.38 0.17 2.43 1.13 -1.26 -4.86 117.35 115.48 3kr4 s TYR 439 Ca 0.74 1.60 0.11 0.00 -1.41 0.00 0.00 57.07 58.10 3kr4 s TYR 439 Cb -0.27 -3.17 -0.04 0.00 -1.10 0.00 0.00 41.96 37.38 3kr4 s TYR 439 CO 0.36 -2.01 -0.24 1.03 -2.51 0.00 0.00 175.55 172.18 3kr4 s ARG 440 N -4.56 1.45 0.16 -3.49 0.52 -1.26 -4.59 118.95 107.19 3kr4 s ARG 440 Ca 0.65 -1.46 -0.34 0.00 -0.52 0.00 0.00 55.73 54.06 3kr4 s ARG 440 Cb -0.20 -1.79 -0.14 0.00 0.52 0.00 0.00 34.95 33.34 3kr4 s ARG 440 CO 0.51 0.39 1.52 -2.30 0.02 0.00 0.00 175.30 175.45 3kr4 n PRO 441 N 0.44 2.00 0.00 3.54 -0.02 -1.26 -1.73 135.00 137.97 3kr4 n PRO 441 Ca -0.14 0.72 0.00 0.00 -2.02 0.00 0.00 63.50 62.06 3kr4 n PRO 441 Cb 0.55 -2.46 0.00 0.00 -0.02 0.00 0.00 33.50 31.58 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 3.14 1.88 3.77 -1.23 0.00 0.15 -5.03 105.19 107.87 3kr4 n GLY 442 Ca 0.16 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.81 3kr4 n GLY 442 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 3kr4 s ASP 443 N -1.51 6.18 -0.24 1.61 1.11 -0.71 -4.56 116.67 118.56 3kr4 s ASP 443 Ca 0.00 2.43 -0.07 0.00 0.18 0.00 0.00 52.55 55.09 3kr4 s ASP 443 Cb 0.00 -2.62 -0.03 0.00 1.07 0.00 0.00 42.92 41.35 3kr4 s ASP 443 CO 0.00 -0.92 0.05 -0.63 1.18 0.00 0.00 175.17 174.85 3kr4 s ILE 444 N -1.43 4.22 0.23 0.77 1.01 -1.26 -1.10 121.20 123.64 3kr4 s ILE 444 Ca 0.62 -0.21 0.11 0.00 0.00 0.00 0.00 60.65 61.17 3kr4 s ILE 444 Cb -0.32 -2.96 -0.05 0.00 0.01 0.00 0.00 42.46 39.14 3kr4 s ILE 444 CO 0.40 0.37 -0.18 0.27 0.00 0.00 0.00 174.94 175.79 3kr4 s ILE 445 N 1.43 2.64 -0.19 2.92 -4.36 -0.66 -4.91 121.20 118.07 3kr4 s ILE 445 Ca 0.05 -2.10 -0.01 0.00 -0.26 0.00 0.00 60.65 58.33 3kr4 s ILE 445 Cb -0.15 -2.33 -0.00 0.00 1.25 0.00 0.00 42.46 41.23 3kr4 s ILE 445 CO 0.03 -0.24 -0.11 -0.89 0.24 0.00 0.00 174.94 173.96 3kr4 s THR 446 N -2.04 2.86 0.72 8.37 2.01 -1.26 0.07 115.64 126.37 3kr4 s THR 446 Ca 0.26 -0.68 -0.10 0.00 0.31 0.00 0.00 61.69 61.48 3kr4 s THR 446 Cb -0.07 -2.26 0.04 0.00 0.01 0.00 0.00 72.50 70.22 3kr4 s THR 446 CO 0.14 0.48 1.08 0.00 -0.69 0.00 0.00 174.62 175.63 3kr4 s ALA 447 N 1.20 2.92 -0.72 7.40 0.00 0.94 -2.79 121.76 130.70 3kr4 s ALA 447 Ca 0.02 -0.54 0.11 0.00 0.00 0.00 0.00 51.96 51.55 3kr4 s ALA 447 Cb -0.14 -2.90 0.53 0.00 0.00 0.00 0.00 23.12 20.60 3kr4 s ALA 447 CO -0.04 -1.25 1.33 -1.13 0.00 0.00 0.00 175.76 174.67 3kr4 n SER 448 N -3.02 0.23 -1.28 0.00 3.41 -1.00 -0.60 113.62 111.36 3kr4 n SER 448 Ca 0.07 0.59 0.12 0.00 -0.26 0.00 0.00 58.87 59.39 3kr4 n SER 448 Cb 0.59 -0.63 0.28 0.00 -0.26 0.00 0.00 64.21 64.19 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 -1.79 3.76 0.00 4.04 6.94 -1.26 -4.94 115.26 122.01 3kr4 n ASN 449 Ca 0.00 -2.00 0.00 0.00 -0.02 0.00 0.00 54.58 52.56 3kr4 n ASN 449 Cb 0.06 -0.38 0.00 0.00 -2.36 0.00 0.00 39.78 37.09 3kr4 n ASN 449 CO 0.00 0.00 0.00 0.61 -1.03 0.00 0.00 177.26 176.84 3kr4 n GLY 450 N 1.60 0.57 3.70 4.83 0.00 0.23 -5.04 105.19 111.07 3kr4 n GLY 450 Ca 0.22 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.82 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 -0.82 4.46 0.27 1.61 1.02 -1.25 -4.73 119.74 120.30 3kr4 s LYS 451 Ca 0.00 1.47 -0.21 0.00 0.02 0.00 0.00 55.97 57.25 3kr4 s LYS 451 Cb 0.00 -3.50 -0.09 0.00 -0.52 0.00 0.00 37.83 33.72 3kr4 s LYS 451 CO 0.00 -0.23 0.80 0.95 -0.92 0.00 0.00 175.35 175.95 3kr4 s THR 452 N 1.60 4.47 -0.06 2.17 -4.23 -1.26 -0.04 115.64 118.28 3kr4 s THR 452 Ca 0.51 1.42 0.01 0.00 -1.18 0.00 0.00 61.69 62.45 3kr4 s THR 452 Cb -0.21 -3.87 0.02 0.00 1.34 0.00 0.00 72.50 69.78 3kr4 s THR 452 CO 0.23 0.14 -0.05 -0.63 -0.54 0.00 0.00 174.62 173.77 3kr4 s ILE 453 N -1.61 0.64 -0.18 2.99 1.01 0.11 -2.19 121.20 121.97 3kr4 s ILE 453 Ca 0.47 -0.14 -0.20 0.00 0.00 0.00 0.00 60.65 60.78 3kr4 s ILE 453 Cb -0.16 -0.68 -0.03 0.00 0.01 0.00 0.00 42.46 41.60 3kr4 s ILE 453 CO 0.21 0.27 0.57 -0.70 0.00 0.00 0.00 174.94 175.29 3kr4 s GLU 454 N 1.19 4.23 -0.31 2.79 2.12 -0.07 -1.65 118.70 126.99 3kr4 s GLU 454 Ca -0.06 0.52 -0.27 0.00 0.36 0.00 0.00 54.97 55.52 3kr4 s GLU 454 Cb -0.14 -3.55 0.01 0.00 0.26 0.00 0.00 34.13 30.71 3kr4 s GLU 454 CO -0.01 -0.14 0.96 0.08 -0.54 0.00 0.00 175.26 175.61 3kr4 s VAL 455 N 1.59 4.63 -0.13 3.70 1.01 -0.26 -1.81 120.40 129.15 3kr4 s VAL 455 Ca 0.27 1.55 0.19 0.00 0.00 0.00 0.00 61.98 63.99 3kr4 s VAL 455 Cb -0.16 -4.30 -0.22 0.00 0.00 0.00 0.00 36.38 31.70 3kr4 s VAL 455 CO 0.10 -0.37 0.53 0.61 0.00 0.00 0.00 175.10 175.98 3kr4 n GLY 456 N 3.95 -1.10 3.23 4.51 0.00 -1.26 0.34 105.19 114.85 3kr4 n GLY 456 Ca 0.09 -0.30 -0.08 0.00 0.00 0.00 0.00 46.02 45.73 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 -5.34 -0.20 0.00 1.61 3.84 -1.26 -4.75 114.94 108.84 3kr4 s ASN 457 Ca -0.06 0.91 0.16 0.00 0.21 0.00 0.00 52.86 54.07 3kr4 s ASN 457 Cb 0.09 1.32 0.69 0.00 -0.55 0.00 0.00 41.25 42.80 3kr4 s ASN 457 CO 0.84 -0.24 1.49 0.35 -2.79 0.00 0.00 177.10 176.75 3kr4 n THR 458 N 5.39 0.87 1.48 -5.21 -2.24 -1.26 -2.05 114.28 111.26 3kr4 n THR 458 Ca -0.08 0.22 0.14 0.00 -2.27 0.00 0.00 64.05 62.06 3kr4 n THR 458 Cb 0.49 -0.95 0.60 0.00 -2.10 0.00 0.00 70.33 68.37 3kr4 n THR 458 CO 0.00 0.00 0.00 -0.67 -0.57 0.00 0.00 175.07 173.83 3kr4 n ASP 459 N -1.46 0.75 -2.54 3.42 2.03 -0.87 -3.73 116.55 114.15 3kr4 n ASP 459 Ca 0.04 -0.91 -0.33 0.00 0.52 0.00 0.00 54.79 54.11 3kr4 n ASP 459 Cb 0.17 -0.01 0.03 0.00 -0.72 0.00 0.00 41.12 40.60 3kr4 n ASP 459 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 3kr4 n ALA 460 N -0.63 6.30 0.08 -1.67 0.00 -0.87 -4.68 120.51 119.04 3kr4 n ALA 460 Ca 0.16 -3.44 -0.05 0.00 0.00 0.00 0.00 53.44 50.11 3kr4 n ALA 460 Cb 0.29 -1.89 -0.04 0.00 0.00 0.00 0.00 19.45 17.80 3kr4 n ALA 460 CO 0.00 0.00 0.00 1.05 0.00 0.00 0.00 177.50 178.55 3kr4 h GLU 461 N 2.53 0.00 -0.36 0.00 9.09 -1.80 -3.33 114.58 120.70 3kr4 h GLU 461 Ca 0.52 0.00 -0.05 0.00 0.05 0.00 0.00 59.36 59.88 3kr4 h GLU 461 Cb 0.49 0.00 -0.02 0.00 -1.65 0.00 0.00 28.75 27.57 3kr4 h GLU 461 CO 1.30 0.89 0.02 0.78 0.05 0.00 0.00 179.01 182.06 3kr4 h GLY 462 N 2.71 0.60 2.00 1.06 0.00 -1.92 -1.69 103.07 105.83 3kr4 h GLY 462 Ca -0.01 -0.35 -0.10 0.00 0.00 0.00 0.00 47.33 46.87 3kr4 h GLY 462 CO 0.12 0.33 -0.48 0.07 0.00 0.00 0.00 176.54 176.57 3kr4 h ARG 463 N 0.54 0.00 -0.27 4.80 0.11 -1.95 0.10 114.38 117.72 3kr4 h ARG 463 Ca 0.12 0.00 -0.12 0.00 0.10 0.00 0.00 59.98 60.08 3kr4 h ARG 463 Cb 0.31 0.00 -0.00 0.00 1.11 0.00 0.00 29.97 31.39 3kr4 h ARG 463 CO 0.01 0.48 -0.29 -0.07 0.10 0.00 0.00 179.97 180.20 3kr4 h LEU 464 N 0.00 0.71 -0.47 0.08 3.38 -1.48 -0.10 115.31 117.43 3kr4 h LEU 464 Ca -0.00 -0.48 -0.11 0.00 0.09 0.00 0.00 57.88 57.38 3kr4 h LEU 464 Cb 0.95 -0.20 -0.01 0.00 0.09 0.00 0.00 40.66 41.48 3kr4 h LEU 464 CO 0.06 1.05 -0.12 0.71 0.09 0.00 0.00 178.44 180.23 3kr4 h THR 465 N 0.39 1.27 -0.06 0.22 1.35 -1.12 -2.98 112.91 111.97 3kr4 h THR 465 Ca 0.04 -1.25 -0.08 0.00 -0.55 0.00 0.00 66.41 64.56 3kr4 h THR 465 Cb 0.85 1.11 -0.01 0.00 -1.73 0.00 0.00 68.15 68.37 3kr4 h THR 465 CO 0.07 0.43 -0.34 -0.07 -0.25 0.00 0.00 175.52 175.36 3kr4 h LEU 466 N 0.76 0.12 -0.50 3.87 3.38 -0.95 -2.29 115.31 119.70 3kr4 h LEU 466 Ca 0.12 -0.04 0.06 0.00 0.09 0.00 0.00 57.88 58.10 3kr4 h LEU 466 Cb 0.68 -0.03 -0.05 0.00 0.09 0.00 0.00 40.66 41.34 3kr4 h LEU 466 CO 0.05 0.46 0.21 0.00 0.09 0.00 0.00 178.44 179.25 3kr4 h ALA 467 N 1.55 0.62 -0.18 1.53 0.00 -0.85 0.33 119.26 122.26 3kr4 h ALA 467 Ca 0.01 0.04 -0.14 0.00 0.00 0.00 0.00 54.91 54.83 3kr4 h ALA 467 Cb 0.66 -0.01 -0.01 0.00 0.00 0.00 0.00 17.79 18.43 3kr4 h ALA 467 CO 0.05 -0.16 -0.47 -0.44 0.00 0.00 0.00 179.25 178.22 3kr4 h ASP 468 N 0.41 0.49 -0.30 0.00 3.32 -1.50 -2.35 116.42 116.50 3kr4 h ASP 468 Ca 0.23 -0.24 -0.15 0.00 0.02 0.00 0.00 57.03 56.90 3kr4 h ASP 468 Cb 0.20 -0.14 -0.01 0.00 0.22 0.00 0.00 39.33 39.60 3kr4 h ASP 468 CO -0.20 0.89 -0.35 0.00 -1.72 0.00 0.00 179.24 177.86 3kr4 h ALA 469 N 1.13 0.69 -0.35 3.45 0.00 -0.81 -2.17 119.26 121.20 3kr4 h ALA 469 Ca 0.02 -0.44 -0.05 0.00 0.00 0.00 0.00 54.91 54.45 3kr4 h ALA 469 Cb 0.97 -0.13 -0.01 0.00 0.00 0.00 0.00 17.79 18.62 3kr4 h ALA 469 CO 0.08 0.67 0.04 -0.07 0.00 0.00 0.00 179.25 179.97 3kr4 h LEU 470 N 0.69 0.57 -0.39 0.00 3.38 -0.29 0.77 115.31 120.05 3kr4 h LEU 470 Ca 0.07 -0.27 0.07 0.00 0.09 0.00 0.00 57.88 57.83 3kr4 h LEU 470 Cb 0.91 -0.15 -0.06 0.00 0.09 0.00 0.00 40.66 41.45 3kr4 h LEU 470 CO 0.08 0.70 0.04 0.58 0.09 0.00 0.00 178.44 179.93 3kr4 h VAL 471 N 0.42 0.75 -0.19 1.22 2.07 -1.42 0.65 116.25 119.75 3kr4 h VAL 471 Ca 0.10 -0.05 0.03 0.00 0.82 0.00 0.00 66.70 67.60 3kr4 h VAL 471 Cb 0.38 0.59 -0.03 0.00 -1.52 0.00 0.00 31.29 30.71 3kr4 h VAL 471 CO 0.01 0.03 0.00 0.22 0.02 0.00 0.00 177.57 177.85 3kr4 h TYR 472 N 0.15 -0.00 -0.29 1.57 3.20 -1.13 -1.98 116.97 118.48 3kr4 h TYR 472 Ca 0.19 0.01 0.02 0.00 3.14 0.00 0.00 58.73 62.10 3kr4 h TYR 472 Cb 0.25 0.03 -0.03 0.00 1.54 0.00 0.00 36.73 38.52 3kr4 h TYR 472 CO -0.23 -0.02 0.13 0.00 -1.64 0.00 0.00 178.16 176.40 3kr4 h ALA 473 N 1.16 0.35 0.00 1.82 0.00 -0.58 -2.54 119.26 119.47 3kr4 h ALA 473 Ca 0.09 0.02 -0.04 0.00 0.00 0.00 0.00 54.91 54.97 3kr4 h ALA 473 Cb 0.11 -0.03 -0.01 0.00 0.00 0.00 0.00 17.79 17.86 3kr4 h ALA 473 CO -0.15 -0.26 -0.21 1.49 0.00 0.00 0.00 179.25 180.12 3kr4 h GLU 474 N 0.28 0.00 0.00 0.00 4.81 -0.62 -0.74 114.58 118.32 3kr4 h GLU 474 Ca 0.12 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.35 3kr4 h GLU 474 Cb 0.06 0.00 0.00 0.00 0.63 0.00 0.00 28.75 29.44 3kr4 h GLU 474 CO -0.10 0.21 0.00 0.87 -0.73 0.00 0.00 179.01 179.26 3kr4 h LYS 475 N 0.00 0.00 0.00 1.92 1.57 -0.92 -2.36 116.57 116.78 3kr4 h LYS 475 Ca -0.00 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.78 3kr4 h LYS 475 Cb 0.37 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.68 3kr4 h LYS 475 CO 0.03 0.00 0.00 1.28 -0.57 0.00 0.00 179.45 180.19 3kr4 n LEU 476 N -2.42 0.51 -2.96 2.94 4.77 -0.28 -4.96 117.00 114.59 3kr4 n LEU 476 Ca 0.01 0.57 -0.11 0.00 -0.03 0.00 0.00 56.01 56.45 3kr4 n LEU 476 Cb 0.19 -0.44 0.05 0.00 -2.33 0.00 0.00 43.42 40.89 3kr4 n LEU 476 CO 0.19 -0.24 0.06 0.61 -1.33 0.00 0.00 177.39 176.68 3kr4 n GLY 477 N 0.90 -0.88 3.89 -0.72 0.00 -0.89 -5.04 105.19 102.45 3kr4 n GLY 477 Ca 0.05 0.44 -0.20 0.00 0.00 0.00 0.00 46.02 46.31 3kr4 n GLY 477 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 3kr4 s VAL 478 N -3.28 2.99 0.03 1.61 -7.23 -1.26 -4.95 120.40 108.31 3kr4 s VAL 478 Ca 0.33 -1.29 -0.14 0.00 -1.81 0.00 0.00 61.98 59.07 3kr4 s VAL 478 Cb -0.04 -3.06 -0.35 0.00 0.56 0.00 0.00 36.38 33.49 3kr4 s VAL 478 CO 0.63 -0.05 1.00 0.44 -0.31 0.00 0.00 175.10 176.81 3kr4 h ASP 479 N 1.03 0.78 -3.98 4.85 3.32 -0.69 -3.46 116.42 118.27 3kr4 h ASP 479 Ca -0.42 -0.85 -0.45 0.00 0.02 0.00 0.00 57.03 55.33 3kr4 h ASP 479 Cb 1.26 -0.25 -0.30 0.00 0.22 0.00 0.00 39.33 40.26 3kr4 h ASP 479 CO 0.56 1.67 -0.80 -0.31 -1.72 0.00 0.00 179.24 178.64 3kr4 s TYR 480 N -2.61 1.07 -0.13 4.55 2.02 -1.10 -3.80 117.35 117.36 3kr4 s TYR 480 Ca -0.09 -0.24 0.01 0.00 -0.37 0.00 0.00 57.07 56.38 3kr4 s TYR 480 Cb 0.05 -0.72 -0.01 0.00 -0.40 0.00 0.00 41.96 40.88 3kr4 s TYR 480 CO 0.94 -0.06 -0.16 0.42 -1.57 0.00 0.00 175.55 175.11 3kr4 s ILE 481 N -0.06 2.67 -0.11 2.71 1.01 -0.42 -1.36 121.20 125.65 3kr4 s ILE 481 Ca 0.01 -0.79 0.01 0.00 0.00 0.00 0.00 60.65 59.89 3kr4 s ILE 481 Cb -0.07 -2.11 0.02 0.00 0.01 0.00 0.00 42.46 40.31 3kr4 s ILE 481 CO 0.00 0.53 -0.15 -0.69 0.00 0.00 0.00 174.94 174.63 3kr4 s VAL 482 N 0.55 1.47 0.19 2.92 1.01 -0.44 -1.57 120.40 124.52 3kr4 s VAL 482 Ca -0.10 -0.62 0.06 0.00 0.00 0.00 0.00 61.98 61.32 3kr4 s VAL 482 Cb -0.16 -1.35 -0.04 0.00 0.00 0.00 0.00 36.38 34.83 3kr4 s VAL 482 CO 0.04 0.44 0.12 1.51 0.00 0.00 0.00 175.10 177.20 3kr4 s ASP 483 N 1.07 5.33 -0.04 3.32 1.47 -0.51 -0.72 116.67 126.58 3kr4 s ASP 483 Ca -0.05 -0.23 0.01 0.00 1.18 0.00 0.00 52.55 53.45 3kr4 s ASP 483 Cb -0.15 -1.32 0.02 0.00 -0.34 0.00 0.00 42.92 41.14 3kr4 s ASP 483 CO -0.03 0.05 -0.02 -0.51 0.68 0.00 0.00 175.17 175.34 3kr4 s ILE 484 N -1.86 0.36 -0.12 2.11 2.07 0.37 -0.55 121.20 123.57 3kr4 s ILE 484 Ca 0.31 -0.00 -0.19 0.00 -1.41 0.00 0.00 60.65 59.36 3kr4 s ILE 484 Cb -0.09 -0.43 0.05 0.00 0.13 0.00 0.00 42.46 42.11 3kr4 s ILE 484 CO 0.23 0.19 0.48 0.00 -1.91 0.00 0.00 174.94 173.93 3kr4 s ALA 485 N 1.07 -1.20 -1.32 1.50 0.00 -0.36 -1.69 121.76 119.76 3kr4 s ALA 485 Ca -0.09 1.12 -0.10 0.00 0.00 0.00 0.00 51.96 52.89 3kr4 s ALA 485 Cb -0.14 -0.47 0.14 0.00 0.00 0.00 0.00 23.12 22.65 3kr4 s ALA 485 CO -0.01 -0.26 1.96 0.25 0.00 0.00 0.00 175.76 177.70 3kr4 n THR 486 N 2.16 4.15 -0.01 0.00 -2.24 -1.26 -0.18 114.28 116.89 3kr4 n THR 486 Ca -0.16 -4.07 -0.22 0.00 -2.27 0.00 0.00 64.05 57.33 3kr4 n THR 486 Cb 0.57 -2.41 -0.13 0.00 -2.10 0.00 0.00 70.33 66.25 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 8.33 0.33 -7.76 3.22 5.85 -1.92 -3.44 115.31 119.92 3kr4 h LEU 487 Ca 0.44 -0.83 -0.40 0.00 0.84 0.00 0.00 57.88 57.92 3kr4 h LEU 487 Cb 0.63 -0.11 -0.33 0.00 0.37 0.00 0.00 40.66 41.22 3kr4 h LEU 487 CO 1.69 1.72 -0.77 0.42 -0.34 0.00 0.00 178.44 181.16 3kr4 s THR 488 N -2.50 0.53 0.48 1.05 -4.23 -1.26 -4.96 115.64 104.76 3kr4 s THR 488 Ca -0.23 -0.13 0.36 0.00 -1.18 0.00 0.00 61.69 60.50 3kr4 s THR 488 Cb 0.06 -0.55 0.38 0.00 1.34 0.00 0.00 72.50 73.73 3kr4 s THR 488 CO 0.73 0.22 2.20 1.23 -0.54 0.00 0.00 174.62 178.46 3kr4 h GLY 489 N 7.07 0.00 2.00 3.99 0.00 -1.95 -2.51 103.07 111.67 3kr4 h GLY 489 Ca -0.38 0.00 -0.00 0.00 0.00 0.00 0.00 47.33 46.95 3kr4 h GLY 489 CO 0.48 0.00 -0.01 0.00 0.00 0.00 0.00 176.54 177.01 3kr4 h ALA 490 N 1.97 1.77 -0.97 3.60 0.00 -1.96 -1.11 119.26 122.55 3kr4 h ALA 490 Ca -0.00 -0.01 0.23 0.00 0.00 0.00 0.00 54.91 55.12 3kr4 h ALA 490 Cb 0.19 -0.00 -0.08 0.00 0.00 0.00 0.00 17.79 17.90 3kr4 h ALA 490 CO 0.00 0.02 0.63 0.52 0.00 0.00 0.00 179.25 180.42 3kr4 h MET 491 N 0.00 0.43 -0.29 0.00 2.86 -1.84 0.45 114.93 116.54 3kr4 h MET 491 Ca -0.00 -0.03 0.08 0.00 -2.06 0.00 0.00 59.70 57.70 3kr4 h MET 491 Cb 0.02 -0.10 -0.01 0.00 0.06 0.00 0.00 31.60 31.58 3kr4 h MET 491 CO 0.00 0.28 0.21 -0.07 1.06 0.00 0.00 176.91 178.39 3kr4 h LEU 492 N 0.44 0.01 0.00 1.22 3.38 -1.43 -0.19 115.31 118.74 3kr4 h LEU 492 Ca 0.53 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.50 3kr4 h LEU 492 Cb 1.28 -0.00 0.00 0.00 0.09 0.00 0.00 40.66 42.02 3kr4 h LEU 492 CO -0.24 0.01 -0.92 -1.22 0.09 0.00 0.00 178.44 176.16 3kr4 n TYR 493 N -4.45 0.27 -0.03 1.13 4.02 0.15 -3.40 117.16 114.84 3kr4 n TYR 493 Ca 0.04 0.08 -0.04 0.00 -0.01 0.00 0.00 57.90 57.97 3kr4 n TYR 493 Cb 0.36 -0.43 -0.01 0.00 -0.02 0.00 0.00 39.34 39.25 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 -1.91 0.93 -0.01 7.72 3.41 -0.78 -4.82 113.62 118.15 3kr4 n SER 494 Ca 0.03 0.15 0.04 0.00 -0.26 0.00 0.00 58.87 58.83 3kr4 n SER 494 Cb 0.42 -0.52 -0.13 0.00 -0.26 0.00 0.00 64.21 63.71 3kr4 n SER 494 CO 0.00 0.00 0.00 0.18 -0.16 0.00 0.00 175.04 175.06 3kr4 n LEU 495 N -3.42 0.25 0.00 1.04 4.77 -0.82 -5.08 117.00 113.75 3kr4 n LEU 495 Ca -0.06 0.11 0.00 0.00 -0.03 0.00 0.00 56.01 56.03 3kr4 n LEU 495 Cb 0.21 0.12 0.00 0.00 -2.33 0.00 0.00 43.42 41.43 3kr4 n LEU 495 CO 0.09 0.12 0.00 0.61 -1.33 0.00 0.00 177.39 176.88 3kr4 n GLY 496 N 1.39 -0.51 0.14 -0.72 0.00 -0.15 -4.35 105.19 100.99 3kr4 n GLY 496 Ca -0.11 -1.55 0.11 0.00 0.00 0.00 0.00 46.02 44.47 3kr4 n GLY 496 CO 0.00 0.00 0.00 -1.30 0.00 0.00 0.00 173.32 172.02 3kr4 n THR 497 N 0.00 0.00 -0.03 2.61 -2.24 -1.26 -4.24 114.28 109.12 3kr4 n THR 497 Ca 0.00 -0.07 -0.20 0.00 -2.27 0.00 0.00 64.05 61.51 3kr4 n THR 497 Cb 0.00 0.78 -0.13 0.00 -2.10 0.00 0.00 70.33 68.88 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 -1.06 2.00 -4.35 3.42 7.64 -1.26 -4.33 113.62 115.68 3kr4 n SER 498 Ca 0.07 0.13 -0.33 0.00 1.01 0.00 0.00 58.87 59.75 3kr4 n SER 498 Cb 0.36 -0.68 -0.15 0.00 -1.01 0.00 0.00 64.21 62.74 3kr4 n SER 498 CO 0.00 0.00 0.00 -0.31 -3.01 0.00 0.00 175.04 171.72 3kr4 s TYR 499 N -2.55 2.76 0.65 1.43 4.12 -1.26 -4.63 117.35 117.87 3kr4 s TYR 499 Ca -0.25 -0.70 -0.11 0.00 0.02 0.00 0.00 57.07 56.03 3kr4 s TYR 499 Cb 0.07 -1.81 -0.02 0.00 -1.52 0.00 0.00 41.96 38.68 3kr4 s TYR 499 CO 0.73 -0.23 1.04 0.00 0.02 0.00 0.00 175.55 177.11 3kr4 s ALA 500 N 0.31 2.89 0.01 3.71 0.00 -0.58 -4.59 121.76 123.51 3kr4 s ALA 500 Ca -0.12 0.02 -0.05 0.00 0.00 0.00 0.00 51.96 51.81 3kr4 s ALA 500 Cb -0.16 -3.13 -0.05 0.00 0.00 0.00 0.00 23.12 19.78 3kr4 s ALA 500 CO 0.06 -0.93 0.26 0.20 0.00 0.00 0.00 175.76 175.35 3kr4 s GLY 501 N -3.91 2.23 -0.06 0.00 0.00 -0.99 -0.84 107.32 103.75 3kr4 s GLY 501 Ca 0.57 -0.62 0.02 0.00 0.00 0.00 0.00 44.72 44.69 3kr4 s GLY 501 CO 0.53 -0.46 -0.11 0.54 0.00 0.00 0.00 173.10 173.59 3kr4 s VAL 502 N -1.33 1.06 0.17 1.40 0.11 -0.56 -1.08 120.40 120.16 3kr4 s VAL 502 Ca 0.29 -0.45 0.10 0.00 -2.93 0.00 0.00 61.98 58.99 3kr4 s VAL 502 Cb -0.13 -0.97 -0.04 0.00 -1.53 0.00 0.00 36.38 33.70 3kr4 s VAL 502 CO 0.17 0.34 -0.22 -0.36 -3.33 0.00 0.00 175.10 171.70 3kr4 s PHE 503 N 0.62 2.06 0.21 1.54 0.08 -0.13 -0.97 117.98 121.39 3kr4 s PHE 503 Ca -0.13 -0.41 -0.22 0.00 0.12 0.00 0.00 56.93 56.30 3kr4 s PHE 503 Cb -0.15 -1.05 0.07 0.00 -0.57 0.00 0.00 43.02 41.33 3kr4 s PHE 503 CO 0.03 0.39 1.00 0.20 -0.10 0.00 0.00 175.22 176.74 3kr4 s GLY 504 N -2.51 0.12 0.00 4.36 0.00 -1.26 0.05 107.32 108.07 3kr4 s GLY 504 Ca 0.16 -0.35 0.15 0.00 0.00 0.00 0.00 44.72 44.68 3kr4 s GLY 504 CO 0.08 1.92 1.22 1.16 0.00 0.00 0.00 173.10 177.48 3kr4 n ASN 505 N -1.19 2.93 -3.45 1.64 0.23 -0.35 -4.80 115.26 110.27 3kr4 n ASN 505 Ca -0.04 -1.88 -0.08 0.00 -0.53 0.00 0.00 54.58 52.06 3kr4 n ASN 505 Cb 0.60 -0.21 -0.08 0.00 -2.08 0.00 0.00 39.78 38.01 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 -1.08 -0.08 0.22 0.53 3.84 -1.26 -4.87 114.94 112.23 3kr4 s ASN 506 Ca 0.27 0.56 -0.06 0.00 0.21 0.00 0.00 52.86 53.84 3kr4 s ASN 506 Cb 0.15 1.29 0.18 0.00 -0.55 0.00 0.00 41.25 42.33 3kr4 s ASN 506 CO 0.20 -0.27 1.69 -0.08 -2.79 0.00 0.00 177.10 175.85 3kr4 h GLU 507 N 8.16 0.94 -0.40 0.43 4.81 -1.96 -1.89 114.58 124.67 3kr4 h GLU 507 Ca -0.18 -0.29 0.07 0.00 -0.13 0.00 0.00 59.36 58.83 3kr4 h GLU 507 Cb 1.14 -0.09 -0.06 0.00 0.63 0.00 0.00 28.75 30.36 3kr4 h GLU 507 CO 0.22 0.94 0.02 1.49 -0.73 0.00 0.00 179.01 180.95 3kr4 h GLU 508 N 0.86 0.13 -0.43 1.92 4.57 -1.98 0.24 114.58 119.88 3kr4 h GLU 508 Ca 0.16 -0.01 -0.09 0.00 -1.18 0.00 0.00 59.36 58.24 3kr4 h GLU 508 Cb 0.53 -0.03 -0.01 0.00 -0.16 0.00 0.00 28.75 29.08 3kr4 h GLU 508 CO 0.03 0.08 -0.08 1.25 -1.18 0.00 0.00 179.01 179.11 3kr4 h LEU 509 N 0.13 0.82 -0.69 1.64 5.85 -1.92 -1.86 115.31 119.28 3kr4 h LEU 509 Ca 0.20 -0.35 -0.04 0.00 0.84 0.00 0.00 57.88 58.53 3kr4 h LEU 509 Cb 0.27 -0.22 -0.03 0.00 0.37 0.00 0.00 40.66 41.05 3kr4 h LEU 509 CO -0.31 0.98 0.29 0.40 -0.34 0.00 0.00 178.44 179.46 3kr4 h ILE 510 N 0.65 1.24 -0.88 4.05 2.04 -1.12 -1.67 117.51 121.82 3kr4 h ILE 510 Ca 0.11 -0.74 0.01 0.00 1.00 0.00 0.00 64.86 65.24 3kr4 h ILE 510 Cb 0.61 0.43 -0.04 0.00 -0.74 0.00 0.00 36.82 37.08 3kr4 h ILE 510 CO 0.04 0.30 0.58 0.78 0.00 0.00 0.00 178.15 179.85 3kr4 h ASN 511 N 0.98 1.00 -0.82 1.72 2.35 -0.32 -0.54 115.58 119.96 3kr4 h ASN 511 Ca 0.23 -0.03 0.00 0.00 -0.55 0.00 0.00 56.30 55.96 3kr4 h ASN 511 Cb 0.19 -0.25 -0.04 0.00 0.05 0.00 0.00 38.32 38.27 3kr4 h ASN 511 CO -0.02 0.73 0.52 0.11 -1.65 0.00 0.00 177.43 177.11 3kr4 h LYS 512 N 1.19 1.09 -0.64 0.81 1.57 -0.92 -1.46 116.57 118.21 3kr4 h LYS 512 Ca 0.32 -0.08 -0.03 0.00 -1.87 0.00 0.00 60.65 58.99 3kr4 h LYS 512 Cb -0.13 -0.24 -0.03 0.00 0.08 0.00 0.00 32.23 31.91 3kr4 h LYS 512 CO -0.07 0.74 0.29 0.82 -0.57 0.00 0.00 179.45 180.66 3kr4 h ILE 513 N 1.11 1.23 -0.43 1.86 1.08 -0.96 -1.23 117.51 120.17 3kr4 h ILE 513 Ca 0.30 -0.66 -0.00 0.00 -0.39 0.00 0.00 64.86 64.10 3kr4 h ILE 513 Cb -0.09 0.48 -0.02 0.00 -3.07 0.00 0.00 36.82 34.12 3kr4 h ILE 513 CO -0.06 0.27 0.26 -0.07 -0.69 0.00 0.00 178.15 177.86 3kr4 h LEU 514 N 0.89 0.52 -1.31 1.44 3.38 -0.83 -1.19 115.31 118.21 3kr4 h LEU 514 Ca 0.22 -0.05 -0.00 0.00 0.09 0.00 0.00 57.88 58.13 3kr4 h LEU 514 Cb 0.15 -0.13 -0.03 0.00 0.09 0.00 0.00 40.66 40.74 3kr4 h LEU 514 CO -0.02 0.42 0.40 -0.61 0.09 0.00 0.00 178.44 178.72 3kr4 h GLN 515 N 0.58 0.87 -0.02 1.13 5.75 -1.10 -1.74 115.11 120.56 3kr4 h GLN 515 Ca 0.16 -0.07 -0.09 0.00 -0.15 0.00 0.00 58.65 58.50 3kr4 h GLN 515 Cb -0.01 -0.19 -0.01 0.00 1.07 0.00 0.00 27.48 28.34 3kr4 h GLN 515 CO -0.03 0.60 -0.41 0.77 -2.65 0.00 0.00 178.83 177.11 3kr4 h SER 516 N 0.88 0.05 -0.16 -0.69 0.02 -0.81 -1.41 113.55 111.43 3kr4 h SER 516 Ca 0.23 -0.02 -0.02 0.00 -0.84 0.00 0.00 61.79 61.14 3kr4 h SER 516 Cb -0.05 -0.01 -0.01 0.00 0.14 0.00 0.00 62.40 62.47 3kr4 h SER 516 CO -0.05 0.45 0.00 -1.28 -1.14 0.00 0.00 176.83 174.82 3kr4 h SER 517 N 0.04 0.28 -0.00 3.07 0.87 -0.70 0.19 113.55 117.29 3kr4 h SER 517 Ca 0.00 -0.30 0.02 0.00 -1.23 0.00 0.00 61.79 60.28 3kr4 h SER 517 Cb 0.74 -0.07 -0.03 0.00 -0.44 0.00 0.00 62.40 62.60 3kr4 h SER 517 CO 0.05 0.51 -0.14 0.11 -0.53 0.00 0.00 176.83 176.83 3kr4 h LYS 518 N 0.03 -0.23 0.00 2.24 6.56 -0.90 -1.97 116.57 122.31 3kr4 h LYS 518 Ca 0.05 0.02 -0.09 0.00 -1.06 0.00 0.00 60.65 59.56 3kr4 h LYS 518 Cb 0.36 0.05 -0.01 0.00 -0.57 0.00 0.00 32.23 32.06 3kr4 h LYS 518 CO 0.01 -0.15 -0.42 1.79 -2.06 0.00 0.00 179.45 178.62 3kr4 h THR 519 N -0.24 0.78 0.00 -0.16 1.35 -1.20 -3.08 112.91 110.36 3kr4 h THR 519 Ca 0.05 -1.90 -0.04 0.00 -0.55 0.00 0.00 66.41 63.97 3kr4 h THR 519 Cb 0.30 2.23 -0.01 0.00 -1.73 0.00 0.00 68.15 68.95 3kr4 h THR 519 CO -0.14 0.41 -0.18 0.77 -0.25 0.00 0.00 175.52 176.12 3kr4 h SER 520 N 0.00 0.00 -2.37 5.36 4.64 -0.61 -3.47 113.55 117.10 3kr4 h SER 520 Ca -0.00 0.00 -0.41 0.00 -0.47 0.00 0.00 61.79 60.91 3kr4 h SER 520 Cb 1.20 0.00 -0.07 0.00 -0.31 0.00 0.00 62.40 63.22 3kr4 h SER 520 CO 0.05 0.18 -0.47 0.59 -0.87 0.00 0.00 176.83 176.32 3kr4 n ASN 521 N -3.16 -5.59 -4.21 4.97 3.02 -0.74 -4.88 115.26 104.67 3kr4 n ASN 521 Ca 0.03 0.18 -0.40 0.00 -0.03 0.00 0.00 54.58 54.35 3kr4 n ASN 521 Cb 0.59 -4.76 -0.09 0.00 -0.61 0.00 0.00 39.78 34.91 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 -4.58 2.46 0.24 3.52 2.02 -1.19 -4.92 118.70 116.25 3kr4 s GLU 522 Ca 0.00 -1.73 -0.30 0.00 0.02 0.00 0.00 54.97 52.96 3kr4 s GLU 522 Cb 0.00 -3.88 -0.09 0.00 0.10 0.00 0.00 34.13 30.25 3kr4 s GLU 522 CO 0.00 -1.15 1.34 -1.25 0.02 0.00 0.00 175.26 174.21 3kr4 s PRO 523 N 1.35 4.36 0.02 0.39 0.04 -1.26 -4.60 135.00 135.30 3kr4 s PRO 523 Ca 0.05 2.14 0.01 0.00 0.04 0.00 0.00 61.00 63.25 3kr4 s PRO 523 Cb -0.26 -3.15 -0.01 0.00 0.04 0.00 0.00 34.50 31.12 3kr4 s PRO 523 CO -0.01 -0.27 -0.05 0.08 0.04 0.00 0.00 177.00 176.79 3kr4 s VAL 524 N -0.18 0.37 -0.03 -0.36 1.01 -1.26 -1.53 120.40 118.42 3kr4 s VAL 524 Ca 0.56 -0.60 0.04 0.00 0.00 0.00 0.00 61.98 61.98 3kr4 s VAL 524 Cb -0.38 -0.40 -0.01 0.00 0.00 0.00 0.00 36.38 35.60 3kr4 s VAL 524 CO 0.42 -0.16 -0.17 0.86 0.00 0.00 0.00 175.10 176.06 3kr4 s TRP 525 N -0.74 1.61 0.02 5.22 -0.11 -0.02 -4.91 118.94 120.00 3kr4 s TRP 525 Ca -0.05 -0.42 -0.30 0.00 1.22 0.00 0.00 56.10 56.55 3kr4 s TRP 525 Cb -0.06 -1.07 -0.05 0.00 -1.50 0.00 0.00 33.47 30.79 3kr4 s TRP 525 CO -0.00 -0.12 1.21 -0.46 -4.62 0.00 0.00 176.95 172.95 3kr4 s TRP 526 N -0.07 3.32 0.13 5.86 -0.00 -1.26 -1.50 118.94 125.42 3kr4 s TRP 526 Ca -0.01 1.25 0.10 0.00 -0.00 0.00 0.00 56.10 57.44 3kr4 s TRP 526 Cb -0.10 -3.43 -0.04 0.00 -0.00 0.00 0.00 33.47 29.90 3kr4 s TRP 526 CO 0.01 -1.34 -0.25 -0.51 -0.00 0.00 0.00 176.95 174.86 3kr4 s LEU 527 N 1.55 2.33 0.35 5.86 1.43 -0.14 -4.90 118.68 125.16 3kr4 s LEU 527 Ca 0.58 -0.74 -0.15 0.00 -1.03 0.00 0.00 54.13 52.79 3kr4 s LEU 527 Cb -0.28 -1.13 -0.09 0.00 0.03 0.00 0.00 46.19 44.73 3kr4 s LEU 527 CO 0.26 0.14 0.77 -2.16 0.23 0.00 0.00 176.35 175.60 3kr4 s PRO 528 N -2.08 3.99 -0.49 1.29 0.04 -1.26 -4.32 135.00 132.17 3kr4 s PRO 528 Ca 0.13 0.70 -0.16 0.00 0.04 0.00 0.00 61.00 61.70 3kr4 s PRO 528 Cb -0.10 -2.39 0.08 0.00 0.04 0.00 0.00 34.50 32.14 3kr4 s PRO 528 CO 0.06 0.09 0.46 0.42 0.04 0.00 0.00 177.00 178.07 3kr4 s ILE 529 N -2.09 5.16 -0.39 0.56 1.01 -1.26 -4.82 121.20 119.37 3kr4 s ILE 529 Ca 0.55 -1.06 -0.21 0.00 0.00 0.00 0.00 60.65 59.93 3kr4 s ILE 529 Cb -0.10 -4.20 0.01 0.00 0.01 0.00 0.00 42.46 38.18 3kr4 s ILE 529 CO 0.20 -0.68 0.67 -0.63 0.00 0.00 0.00 174.94 174.49 3kr4 s ILE 530 N 1.81 4.83 -0.23 2.92 1.01 -1.26 -4.92 121.20 125.36 3kr4 s ILE 530 Ca 0.06 0.48 0.28 0.00 0.00 0.00 0.00 60.65 61.46 3kr4 s ILE 530 Cb -0.25 -4.15 0.36 0.00 0.01 0.00 0.00 42.46 38.43 3kr4 s ILE 530 CO 0.07 -0.44 1.78 0.78 0.00 0.00 0.00 174.94 177.13 3kr4 h ASN 531 N 8.63 0.00 0.02 3.58 2.35 -2.00 -2.31 115.58 125.84 3kr4 h ASN 531 Ca -0.26 0.00 -0.00 0.00 -0.55 0.00 0.00 56.30 55.49 3kr4 h ASN 531 Cb 1.10 0.00 -0.00 0.00 0.05 0.00 0.00 38.32 39.47 3kr4 h ASN 531 CO 0.87 0.00 -0.00 -0.08 -1.65 0.00 0.00 177.43 176.57 3kr4 h GLU 532 N 0.00 0.00 0.00 0.81 4.81 -2.05 -1.84 114.58 116.31 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 0.75 0.00 0.00 0.00 0.63 0.00 0.00 28.75 30.13 3kr4 h GLU 532 CO 0.00 0.00 -0.12 0.66 -0.73 0.00 0.00 179.01 178.82 3kr4 n TYR 533 N -3.64 0.57 -0.30 0.92 0.53 -0.87 -4.22 117.16 110.15 3kr4 n TYR 533 Ca -0.03 0.17 0.05 0.00 -1.02 0.00 0.00 57.90 57.06 3kr4 n TYR 533 Cb 0.08 -0.74 0.20 0.00 -1.03 0.00 0.00 39.34 37.85 3kr4 n TYR 533 CO 0.00 0.00 0.00 -0.09 -1.02 0.00 0.00 176.86 175.75 3kr4 h ARG 534 N 0.00 0.75 -0.09 -0.72 9.65 -1.50 -1.48 114.38 120.99 3kr4 h ARG 534 Ca 0.00 -0.05 0.03 0.00 -1.10 0.00 0.00 59.98 58.86 3kr4 h ARG 534 Cb 0.66 -0.17 -0.00 0.00 -1.39 0.00 0.00 29.97 29.07 3kr4 h ARG 534 CO 0.00 0.50 0.13 0.00 2.80 0.00 0.00 179.97 183.40 3kr4 h ALA 535 N 1.50 1.55 0.00 2.80 0.00 -1.79 0.14 119.26 123.46 3kr4 h ALA 535 Ca 0.43 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.34 3kr4 h ALA 535 Cb 0.47 0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.27 3kr4 h ALA 535 CO -0.28 -0.18 0.00 0.25 0.00 0.00 0.00 179.25 179.04 3kr4 n THR 536 N -3.58 0.85 0.67 0.00 -2.24 -0.56 -1.77 114.28 107.66 3kr4 n THR 536 Ca -0.01 0.20 0.10 0.00 -2.27 0.00 0.00 64.05 62.08 3kr4 n THR 536 Cb 0.23 -1.03 0.28 0.00 -2.10 0.00 0.00 70.33 67.70 3kr4 n THR 536 CO 0.00 0.00 0.00 0.18 -0.57 0.00 0.00 175.07 174.68 3kr4 n LEU 537 N -1.89 2.57 -4.56 3.22 4.77 0.48 -4.39 117.00 117.20 3kr4 n LEU 537 Ca 0.03 -1.16 -0.39 0.00 -0.03 0.00 0.00 56.01 54.46 3kr4 n LEU 537 Cb 0.22 -0.22 -0.03 0.00 -2.33 0.00 0.00 43.42 41.05 3kr4 n LEU 537 CO 0.18 0.58 1.56 0.20 -1.33 0.00 0.00 177.39 178.58 3kr4 s ASN 538 N -1.36 5.44 0.27 -1.43 0.01 -0.73 -0.68 114.94 116.46 3kr4 s ASN 538 Ca 0.35 0.43 -0.29 0.00 -0.71 0.00 0.00 52.86 52.64 3kr4 s ASN 538 Cb 0.19 -2.53 -0.09 0.00 0.41 0.00 0.00 41.25 39.23 3kr4 s ASN 538 CO 0.27 -2.23 0.95 -0.55 -1.51 0.00 0.00 177.10 174.03 3kr4 s SER 539 N 7.46 7.52 0.28 -1.22 0.15 -1.26 -4.86 113.70 121.76 3kr4 s SER 539 Ca 0.67 1.93 -0.01 0.00 0.70 0.00 0.00 55.95 59.24 3kr4 s SER 539 Cb -0.14 -2.60 0.41 0.00 -1.71 0.00 0.00 66.02 61.99 3kr4 s SER 539 CO 0.22 0.06 1.83 0.50 1.20 0.00 0.00 173.24 177.06 3kr4 h LYS 540 N 3.79 0.81 0.00 5.44 1.63 -1.97 -3.38 116.57 122.89 3kr4 h LYS 540 Ca -0.46 -0.17 -0.17 0.00 -0.85 0.00 0.00 60.65 59.01 3kr4 h LYS 540 Cb 1.20 -0.12 -0.03 0.00 -0.60 0.00 0.00 32.23 32.67 3kr4 h LYS 540 CO 0.67 0.74 -1.64 0.66 -3.45 0.00 0.00 179.45 176.43 3kr4 n TYR 541 N -4.28 0.00 -3.12 1.91 4.01 -1.26 -5.06 117.16 109.37 3kr4 n TYR 541 Ca 0.04 0.00 -0.18 0.00 -0.16 0.00 0.00 57.90 57.59 3kr4 n TYR 541 Cb 0.23 -0.44 0.01 0.00 -0.31 0.00 0.00 39.34 38.83 3kr4 n TYR 541 CO 0.00 0.00 0.00 0.00 -0.46 0.00 0.00 176.86 176.40 3kr4 s ALA 542 N -2.22 4.50 0.41 -0.72 0.00 -1.26 -5.01 121.76 117.46 3kr4 s ALA 542 Ca -0.12 -1.78 0.08 0.00 0.00 0.00 0.00 51.96 50.14 3kr4 s ALA 542 Cb 0.04 -1.48 0.86 0.00 0.00 0.00 0.00 23.12 22.53 3kr4 s ALA 542 CO 0.30 -0.39 2.04 -0.44 0.00 0.00 0.00 175.76 177.27 3kr4 h ASP 543 N 0.60 0.49 -5.00 0.00 3.32 -1.81 -3.39 116.42 110.63 3kr4 h ASP 543 Ca -0.38 -0.01 -0.08 0.00 0.02 0.00 0.00 57.03 56.58 3kr4 h ASP 543 Cb 1.28 -0.12 -0.19 0.00 0.22 0.00 0.00 39.33 40.52 3kr4 h ASP 543 CO 0.46 0.34 -0.01 -0.51 -1.72 0.00 0.00 179.24 177.80 3kr4 s ILE 544 N -5.51 0.02 0.22 0.35 2.07 -0.93 -4.50 121.20 112.93 3kr4 s ILE 544 Ca -0.08 -0.21 -0.23 0.00 -1.41 0.00 0.00 60.65 58.72 3kr4 s ILE 544 Cb 0.18 -0.83 -0.08 0.00 0.13 0.00 0.00 42.46 41.85 3kr4 s ILE 544 CO 0.74 -0.11 0.78 0.20 -1.91 0.00 0.00 174.94 174.63 3kr4 s ASN 545 N -1.26 7.22 0.13 4.50 0.01 0.14 -0.90 114.94 124.80 3kr4 s ASN 545 Ca -0.12 1.57 -0.12 0.00 -0.71 0.00 0.00 52.86 53.48 3kr4 s ASN 545 Cb -0.02 -2.47 -0.06 0.00 0.41 0.00 0.00 41.25 39.11 3kr4 s ASN 545 CO 0.07 0.09 1.45 -0.61 -1.51 0.00 0.00 177.10 176.59 3kr4 h GLN 546 N 3.72 0.90 -5.46 -0.60 4.15 -1.69 -3.46 115.11 112.68 3kr4 h GLN 546 Ca -0.47 -0.49 -0.42 0.00 0.77 0.00 0.00 58.65 58.03 3kr4 h GLN 546 Cb 1.20 0.03 -0.15 0.00 0.21 0.00 0.00 27.48 28.76 3kr4 h GLN 546 CO 0.65 1.14 -0.74 0.96 -1.93 0.00 0.00 178.83 178.92 3kr4 s ILE 547 N -4.34 1.56 0.38 2.39 -4.36 -1.26 -4.91 121.20 110.65 3kr4 s ILE 547 Ca -0.11 -2.08 -0.19 0.00 -0.26 0.00 0.00 60.65 58.00 3kr4 s ILE 547 Cb 0.11 -1.91 -0.10 0.00 1.25 0.00 0.00 42.46 41.81 3kr4 s ILE 547 CO 0.88 -0.58 0.87 -0.55 0.24 0.00 0.00 174.94 175.79 3kr4 s SER 548 N -3.11 6.90 -0.08 4.36 0.15 -1.26 -4.77 113.70 115.90 3kr4 s SER 548 Ca 0.19 1.54 -0.12 0.00 0.70 0.00 0.00 55.95 58.26 3kr4 s SER 548 Cb -0.01 -2.48 -0.29 0.00 -1.71 0.00 0.00 66.02 61.53 3kr4 s SER 548 CO 0.05 -0.28 0.58 0.77 1.20 0.00 0.00 173.24 175.56 3kr4 h SER 549 N 2.14 0.51 0.00 5.45 4.64 -2.01 -3.44 113.55 120.84 3kr4 h SER 549 Ca -0.48 -0.91 -0.14 0.00 -0.47 0.00 0.00 61.79 59.78 3kr4 h SER 549 Cb 1.18 -0.17 -0.02 0.00 -0.31 0.00 0.00 62.40 63.08 3kr4 h SER 549 CO 0.63 1.75 -0.95 0.77 -0.87 0.00 0.00 176.83 178.17 3kr4 h SER 550 N -0.03 0.00 -2.56 4.97 4.64 -1.94 -3.47 113.55 115.16 3kr4 h SER 550 Ca -0.35 -0.32 -0.54 0.00 -0.47 0.00 0.00 61.79 60.11 3kr4 h SER 550 Cb 1.98 0.00 0.01 0.00 -0.31 0.00 0.00 62.40 64.08 3kr4 h SER 550 CO 0.12 1.20 1.10 -0.69 -0.87 0.00 0.00 176.83 177.70 3kr4 s VAL 551 N -2.30 3.26 -0.97 0.95 1.01 -1.26 -4.88 120.40 116.20 3kr4 s VAL 551 Ca -0.23 0.45 0.26 0.00 0.00 0.00 0.00 61.98 62.46 3kr4 s VAL 551 Cb 0.04 -3.29 0.10 0.00 0.00 0.00 0.00 36.38 33.23 3kr4 s VAL 551 CO 0.45 -0.03 1.61 0.29 0.00 0.00 0.00 175.10 177.42 3kr4 n LYS 552 N 6.79 0.02 -1.78 2.72 4.76 -1.26 -4.54 118.16 124.87 3kr4 n LYS 552 Ca 0.18 0.01 -0.41 0.00 -2.87 0.00 0.00 58.31 55.22 3kr4 n LYS 552 Cb 0.42 -1.52 -0.03 0.00 -1.84 0.00 0.00 35.03 32.06 3kr4 n LYS 552 CO 0.00 0.00 0.00 0.00 -1.37 0.00 0.00 177.40 176.03 3kr4 n ALA 553 N -1.53 3.94 0.14 7.82 0.00 -1.26 -4.76 120.51 124.87 3kr4 n ALA 553 Ca 0.06 -3.58 0.01 0.00 0.00 0.00 0.00 53.44 49.93 3kr4 n ALA 553 Cb 0.35 -3.57 0.17 0.00 0.00 0.00 0.00 19.45 16.39 3kr4 n ALA 553 CO 0.00 0.00 0.00 0.66 0.00 0.00 0.00 177.50 178.16 3kr4 h SER 554 N 7.42 0.00 0.14 0.00 4.64 -1.99 -1.14 113.55 122.63 3kr4 h SER 554 Ca 0.45 0.00 -0.09 0.00 -0.47 0.00 0.00 61.79 61.68 3kr4 h SER 554 Cb 0.74 0.00 -0.01 0.00 -0.31 0.00 0.00 62.40 62.82 3kr4 h SER 554 CO 1.73 0.57 -0.31 0.28 -0.87 0.00 0.00 176.83 178.23 3kr4 h SER 555 N 0.00 0.26 0.00 4.97 0.02 -1.94 -0.10 113.55 116.76 3kr4 h SER 555 Ca -0.01 -0.09 -0.06 0.00 -0.84 0.00 0.00 61.79 60.80 3kr4 h SER 555 Cb 1.16 -0.07 0.00 0.00 0.14 0.00 0.00 62.40 63.63 3kr4 h SER 555 CO 0.07 0.57 -0.22 0.40 -1.14 0.00 0.00 176.83 176.51 3kr4 h ILE 556 N 0.23 1.57 -0.41 3.27 2.04 -1.75 -2.48 117.51 119.98 3kr4 h ILE 556 Ca 0.03 -1.96 0.08 0.00 1.00 0.00 0.00 64.86 64.01 3kr4 h ILE 556 Cb 0.67 2.81 -0.08 0.00 -0.74 0.00 0.00 36.82 39.48 3kr4 h ILE 556 CO 0.05 0.53 -0.12 0.58 0.00 0.00 0.00 178.15 179.19 3kr4 h VAL 557 N -0.55 0.55 -0.77 1.67 2.07 -1.11 -0.12 116.25 117.98 3kr4 h VAL 557 Ca -0.03 0.00 0.07 0.00 0.82 0.00 0.00 66.70 67.56 3kr4 h VAL 557 Cb 0.99 0.55 -0.06 0.00 -1.52 0.00 0.00 31.29 31.24 3kr4 h VAL 557 CO 0.04 0.00 0.45 0.00 0.02 0.00 0.00 177.57 178.08 3kr4 h ALA 558 N 1.36 1.07 -0.41 1.67 0.00 -1.06 -0.65 119.26 121.24 3kr4 h ALA 558 Ca 0.20 0.02 -0.01 0.00 0.00 0.00 0.00 54.91 55.11 3kr4 h ALA 558 Cb 0.33 -0.16 -0.02 0.00 0.00 0.00 0.00 17.79 17.95 3kr4 h ALA 558 CO -0.44 0.13 0.20 0.77 0.00 0.00 0.00 179.25 179.91 3kr4 h SER 559 N 0.80 0.50 0.18 0.00 0.02 -0.85 -0.76 113.55 113.44 3kr4 h SER 559 Ca 0.35 -0.04 -0.15 0.00 -0.84 0.00 0.00 61.79 61.12 3kr4 h SER 559 Cb 0.24 -0.13 -0.01 0.00 0.14 0.00 0.00 62.40 62.65 3kr4 h SER 559 CO -0.20 0.42 -0.56 -0.07 -1.14 0.00 0.00 176.83 175.28 3kr4 h LEU 560 N 0.56 0.44 -0.01 5.07 3.38 -0.06 -1.22 115.31 123.48 3kr4 h LEU 560 Ca 0.14 -0.24 -0.00 0.00 0.09 0.00 0.00 57.88 57.87 3kr4 h LEU 560 Cb 0.05 -0.13 -0.00 0.00 0.09 0.00 0.00 40.66 40.67 3kr4 h LEU 560 CO -0.02 0.91 0.00 0.15 0.09 0.00 0.00 178.44 179.57 3kr4 h PHE 561 N 0.30 0.02 -0.93 1.13 3.04 -0.78 -3.20 116.94 116.53 3kr4 h PHE 561 Ca 0.00 -0.00 0.03 0.00 3.98 0.00 0.00 57.97 61.98 3kr4 h PHE 561 Cb 1.07 -0.01 -0.05 0.00 2.56 0.00 0.00 35.95 39.53 3kr4 h PHE 561 CO 0.03 0.32 0.61 -0.07 -2.02 0.00 0.00 178.31 177.19 3kr4 h LEU 562 N -0.28 1.03 -2.14 0.59 3.38 -1.08 -2.56 115.31 114.24 3kr4 h LEU 562 Ca 0.00 -0.02 0.03 0.00 0.09 0.00 0.00 57.88 57.99 3kr4 h LEU 562 Cb 0.31 -0.24 -0.00 0.00 0.09 0.00 0.00 40.66 40.82 3kr4 h LEU 562 CO 0.00 0.72 0.08 0.50 0.09 0.00 0.00 178.44 179.83 3kr4 h LYS 563 N 1.20 0.00 0.00 1.13 3.64 -1.21 -0.80 116.57 120.53 3kr4 h LYS 563 Ca 0.36 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.74 3kr4 h LYS 563 Cb -0.04 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 31.78 3kr4 h LYS 563 CO -0.10 0.00 0.00 0.39 -2.27 0.00 0.00 179.45 177.47 3kr4 n GLU 564 N -4.25 0.12 -0.22 1.90 -0.58 -0.96 -2.84 120.64 113.80 3kr4 n GLU 564 Ca -0.01 0.48 0.08 0.00 -0.42 0.00 0.00 57.16 57.30 3kr4 n GLU 564 Cb 0.19 -1.80 0.20 0.00 -0.57 0.00 0.00 31.44 29.47 3kr4 n GLU 564 CO 0.00 0.00 0.00 1.19 -0.48 0.00 0.00 177.13 177.84 3kr4 n PHE 565 N -2.04 0.58 -4.49 -0.32 3.01 -0.30 -4.82 117.46 109.07 3kr4 n PHE 565 Ca 0.01 -0.41 -0.30 0.00 1.01 0.00 0.00 57.45 57.75 3kr4 n PHE 565 Cb 0.13 -0.01 -0.17 0.00 -0.01 0.00 0.00 39.48 39.42 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 -1.07 1.74 -0.25 -4.37 1.01 -1.13 -3.80 120.40 112.53 3kr4 s VAL 566 Ca 0.33 -0.78 -0.03 0.00 0.00 0.00 0.00 61.98 61.49 3kr4 s VAL 566 Cb 0.18 -1.57 -0.17 0.00 0.00 0.00 0.00 36.38 34.82 3kr4 s VAL 566 CO 0.23 0.49 -0.18 0.00 0.00 0.00 0.00 175.10 175.64 3kr4 n GLN 567 N 4.21 0.65 -1.94 2.72 1.13 -1.26 -4.82 117.38 118.07 3kr4 n GLN 567 Ca -0.19 0.20 -0.01 0.00 -1.94 0.00 0.00 57.00 55.05 3kr4 n GLN 567 Cb 0.51 -1.54 0.03 0.00 0.11 0.00 0.00 30.24 29.35 3kr4 n GLN 567 CO 0.00 0.00 0.00 -1.71 -1.44 0.00 0.00 177.06 173.91 3kr4 n ASN 568 N -3.52 0.07 -3.90 1.08 2.85 -1.26 -5.08 115.26 105.49 3kr4 n ASN 568 Ca -0.46 -2.05 -0.14 0.00 -0.11 0.00 0.00 54.58 51.82 3kr4 n ASN 568 Cb 0.97 0.03 -0.14 0.00 1.24 0.00 0.00 39.78 41.88 3kr4 n ASN 568 CO 0.00 0.00 0.00 -0.89 -2.11 0.00 0.00 177.26 174.26 3kr4 s THR 569 N -0.87 0.18 0.07 -0.44 2.01 -1.26 -5.11 115.64 110.23 3kr4 s THR 569 Ca 0.18 -0.09 -0.33 0.00 0.31 0.00 0.00 61.69 61.76 3kr4 s THR 569 Cb 0.28 -0.17 -0.12 0.00 0.01 0.00 0.00 72.50 72.51 3kr4 s THR 569 CO -0.09 0.06 1.77 0.00 -0.69 0.00 0.00 174.62 175.67 3kr4 n ALA 570 N 3.09 1.53 -2.97 7.40 0.00 -1.25 -4.90 120.51 123.41 3kr4 n ALA 570 Ca -0.13 0.35 -0.12 0.00 0.00 0.00 0.00 53.44 53.53 3kr4 n ALA 570 Cb 0.59 -2.49 -0.14 0.00 0.00 0.00 0.00 19.45 17.41 3kr4 n ALA 570 CO 0.00 0.00 0.00 -0.46 0.00 0.00 0.00 177.50 177.04 3kr4 s TRP 571 N 2.53 -0.04 0.08 0.00 -0.00 -1.26 -1.30 118.94 118.96 3kr4 s TRP 571 Ca 0.84 0.10 0.03 0.00 -0.00 0.00 0.00 56.10 57.07 3kr4 s TRP 571 Cb -0.61 -0.00 -0.03 0.00 -0.00 0.00 0.00 33.47 32.83 3kr4 s TRP 571 CO 0.42 -0.02 -0.09 0.00 -0.00 0.00 0.00 176.95 177.25 3kr4 s ALA 572 N 0.10 0.92 -0.06 5.86 0.00 -0.61 -1.21 121.76 126.76 3kr4 s ALA 572 Ca -0.01 -1.05 0.03 0.00 0.00 0.00 0.00 51.96 50.92 3kr4 s ALA 572 Cb -0.01 0.04 0.01 0.00 0.00 0.00 0.00 23.12 23.16 3kr4 s ALA 572 CO -0.00 -0.04 -0.13 -1.58 0.00 0.00 0.00 175.76 174.01 3kr4 s HIS 573 N -2.15 1.48 -0.32 0.00 2.46 0.11 -1.43 115.29 115.43 3kr4 s HIS 573 Ca 0.01 -0.51 -0.01 0.00 0.47 0.00 0.00 55.06 55.01 3kr4 s HIS 573 Cb -0.05 -1.06 0.07 0.00 -0.13 0.00 0.00 32.58 31.41 3kr4 s HIS 573 CO -0.00 -0.25 0.04 0.42 -2.47 0.00 0.00 174.74 172.48 3kr4 s ILE 574 N 0.52 2.96 -0.30 0.89 1.01 0.29 -0.96 121.20 125.61 3kr4 s ILE 574 Ca -0.12 -1.61 -0.22 0.00 0.00 0.00 0.00 60.65 58.70 3kr4 s ILE 574 Cb -0.15 -2.81 -0.01 0.00 0.01 0.00 0.00 42.46 39.51 3kr4 s ILE 574 CO 0.03 -0.26 0.71 -0.62 0.00 0.00 0.00 174.94 174.80 3kr4 s ASP 575 N 1.34 6.59 -0.13 3.58 -1.08 -0.24 -1.22 116.67 125.51 3kr4 s ASP 575 Ca -0.01 0.58 0.16 0.00 -0.52 0.00 0.00 52.55 52.75 3kr4 s ASP 575 Cb -0.20 -2.37 0.38 0.00 -1.46 0.00 0.00 42.92 39.27 3kr4 s ASP 575 CO -0.02 -0.54 1.28 2.30 0.52 0.00 0.00 175.17 178.71 3kr4 n ILE 576 N 5.44 1.91 -0.35 4.11 -5.35 0.74 -2.34 119.36 123.52 3kr4 n ILE 576 Ca 0.01 -1.86 0.03 0.00 -0.27 0.00 0.00 62.75 60.67 3kr4 n ILE 576 Cb 0.48 -0.11 0.18 0.00 -1.74 0.00 0.00 39.64 38.45 3kr4 n ILE 576 CO 0.00 0.00 0.00 0.00 -1.76 0.00 0.00 176.55 174.79 3kr4 h ALA 577 N 1.04 1.36 0.00 -1.28 0.00 -1.83 -1.71 119.26 116.84 3kr4 h ALA 577 Ca 0.00 -0.01 -0.13 0.00 0.00 0.00 0.00 54.91 54.78 3kr4 h ALA 577 Cb 1.14 -0.26 -0.02 0.00 0.00 0.00 0.00 17.79 18.65 3kr4 h ALA 577 CO 0.10 0.34 -0.60 0.78 0.00 0.00 0.00 179.25 179.88 3kr4 h GLY 578 N 1.07 0.00 0.00 0.00 0.00 -1.82 -3.38 103.07 98.94 3kr4 h GLY 578 Ca 0.43 0.00 -0.16 0.00 0.00 0.00 0.00 47.33 47.60 3kr4 h GLY 578 CO -0.20 0.00 -2.15 1.55 0.00 0.00 0.00 176.54 175.74 3kr4 n VAL 579 N -3.59 0.60 -0.12 4.60 3.14 -0.88 -4.16 118.33 117.91 3kr4 n VAL 579 Ca -0.00 -0.65 -0.11 0.00 -2.96 0.00 0.00 64.34 60.62 3kr4 n VAL 579 Cb 0.65 -0.20 -0.02 0.00 -1.06 0.00 0.00 33.84 33.21 3kr4 n VAL 579 CO 0.00 0.00 0.00 -1.28 -6.46 0.00 0.00 176.83 169.09 3kr4 h SER 580 N 0.00 0.72 -3.20 6.55 0.87 -1.51 -3.43 113.55 113.54 3kr4 h SER 580 Ca -0.24 -0.37 -0.62 0.00 -1.23 0.00 0.00 61.79 59.34 3kr4 h SER 580 Cb 1.53 -0.20 -0.13 0.00 -0.44 0.00 0.00 62.40 63.16 3kr4 h SER 580 CO 0.01 0.92 -0.52 0.86 -0.53 0.00 0.00 176.83 177.57 3kr4 s TRP 581 N -4.77 3.36 -0.89 2.24 -0.11 -1.26 -1.27 118.94 116.23 3kr4 s TRP 581 Ca -0.13 0.25 -0.21 0.00 1.22 0.00 0.00 56.10 57.23 3kr4 s TRP 581 Cb 0.10 -2.09 0.09 0.00 -1.50 0.00 0.00 33.47 30.07 3kr4 s TRP 581 CO 0.81 0.30 1.19 1.21 -4.62 0.00 0.00 176.95 175.83 3kr4 s ASN 582 N 0.14 6.49 0.19 5.86 3.84 0.53 -4.88 114.94 127.11 3kr4 s ASN 582 Ca 0.07 -1.61 -0.12 0.00 0.21 0.00 0.00 52.86 51.41 3kr4 s ASN 582 Cb -0.12 -2.45 0.11 0.00 -0.55 0.00 0.00 41.25 38.24 3kr4 s ASN 582 CO -0.00 -1.29 1.86 -0.26 -2.79 0.00 0.00 177.10 174.62 3kr4 h PHE 583 N 9.28 0.81 -0.49 0.43 -1.00 -1.96 0.26 116.94 124.27 3kr4 h PHE 583 Ca 0.06 0.02 -0.10 0.00 2.81 0.00 0.00 57.97 60.76 3kr4 h PHE 583 Cb 1.03 -0.27 -0.02 0.00 3.61 0.00 0.00 35.95 40.30 3kr4 h PHE 583 CO 1.16 0.51 -0.08 0.87 -1.61 0.00 0.00 178.31 179.15 3kr4 h LYS 584 N 0.87 0.92 -0.01 1.51 1.57 -1.95 -3.03 116.57 116.46 3kr4 h LYS 584 Ca 0.24 -0.33 0.00 0.00 -1.87 0.00 0.00 60.65 58.68 3kr4 h LYS 584 Cb -0.10 -0.06 0.00 0.00 0.08 0.00 0.00 32.23 32.15 3kr4 h LYS 584 CO -0.05 0.99 -0.11 0.00 -0.57 0.00 0.00 179.45 179.71 3kr4 n ALA 585 N -2.47 2.78 -3.62 3.86 0.00 -1.00 -4.96 120.51 115.09 3kr4 n ALA 585 Ca 0.00 -0.30 -0.21 0.00 0.00 0.00 0.00 53.44 52.93 3kr4 n ALA 585 Cb 0.37 -1.30 0.06 0.00 0.00 0.00 0.00 19.45 18.58 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 -0.81 -6.13 -3.49 0.00 1.74 0.05 -5.00 116.66 103.02 3kr4 n ARG 586 Ca 0.15 0.73 -0.10 0.00 -0.77 0.00 0.00 57.85 57.86 3kr4 n ARG 586 Cb 0.28 -5.59 -0.02 0.00 -1.02 0.00 0.00 32.46 26.12 3kr4 n ARG 586 CO 0.00 0.00 0.00 -1.59 -1.52 0.00 0.00 177.63 174.52 3kr4 s LYS 587 N -5.91 1.18 0.91 5.56 -2.85 -1.13 -5.03 119.74 112.47 3kr4 s LYS 587 Ca 0.19 -0.47 -0.10 0.00 -1.00 0.00 0.00 55.97 54.59 3kr4 s LYS 587 Cb -0.09 0.52 0.14 0.00 -2.06 0.00 0.00 37.83 36.35 3kr4 s LYS 587 CO 0.77 -0.52 1.14 -2.14 0.10 0.00 0.00 175.35 174.70 3kr4 s PRO 588 N -3.57 1.08 0.12 1.78 0.02 -1.26 -0.35 135.00 132.83 3kr4 s PRO 588 Ca 0.03 1.50 0.22 0.00 0.02 0.00 0.00 61.00 62.77 3kr4 s PRO 588 Cb -0.01 -1.74 -0.11 0.00 0.02 0.00 0.00 34.50 32.65 3kr4 s PRO 588 CO -0.10 -2.57 0.85 1.63 -0.33 0.00 0.00 177.00 176.48 3kr4 n LYS 589 N -4.19 0.62 -2.73 5.54 5.02 -0.40 -4.62 118.16 117.41 3kr4 n LYS 589 Ca 0.11 0.03 -0.15 0.00 -2.02 0.00 0.00 58.31 56.28 3kr4 n LYS 589 Cb 0.52 -1.73 0.02 0.00 -0.02 0.00 0.00 35.03 33.82 3kr4 n LYS 589 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 3kr4 n GLY 590 N 1.22 -0.16 3.73 0.72 0.00 -1.26 -4.93 105.19 104.50 3kr4 n GLY 590 Ca -0.02 -0.16 -0.42 0.00 0.00 0.00 0.00 46.02 45.42 3kr4 n GLY 590 CO 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 173.32 173.20 3kr4 s PHE 591 N -2.95 3.23 0.00 1.61 5.36 -1.26 -3.46 117.98 120.51 3kr4 s PHE 591 Ca 0.19 1.07 0.00 0.00 -0.96 0.00 0.00 56.93 57.23 3kr4 s PHE 591 Cb -0.08 -3.66 0.00 0.00 -0.34 0.00 0.00 43.02 38.94 3kr4 s PHE 591 CO 0.23 -2.20 0.00 0.41 -1.46 0.00 0.00 175.22 172.20 3kr4 n GLY 592 N 2.88 2.18 0.13 13.12 0.00 -1.26 -4.71 105.19 117.54 3kr4 n GLY 592 Ca 0.09 0.00 -0.13 0.00 0.00 0.00 0.00 46.02 45.98 3kr4 n GLY 592 CO 0.00 0.00 0.00 -2.08 0.00 0.00 0.00 173.32 171.24 3kr4 h VAL 593 N 0.00 0.80 -0.08 1.61 2.07 -1.76 -0.53 116.25 118.36 3kr4 h VAL 593 Ca 0.00 0.00 -0.17 0.00 0.82 0.00 0.00 66.70 67.35 3kr4 h VAL 593 Cb 0.00 0.80 -0.01 0.00 -1.52 0.00 0.00 31.29 30.56 3kr4 h VAL 593 CO 0.00 0.00 -0.69 0.03 0.02 0.00 0.00 177.57 176.93 3kr4 h ARG 594 N -0.20 0.36 -0.05 1.57 3.08 -1.90 -1.75 114.38 115.48 3kr4 h ARG 594 Ca 0.00 -0.28 0.03 0.00 0.07 0.00 0.00 59.98 59.80 3kr4 h ARG 594 Cb 0.19 0.05 -0.03 0.00 0.08 0.00 0.00 29.97 30.26 3kr4 h ARG 594 CO -0.02 0.91 -0.13 1.25 -1.07 0.00 0.00 179.97 180.90 3kr4 h LEU 595 N 0.25 -0.40 -0.40 3.04 5.85 -1.82 -0.12 115.31 121.71 3kr4 h LEU 595 Ca -0.02 0.07 -0.17 0.00 0.84 0.00 0.00 57.88 58.59 3kr4 h LEU 595 Cb 1.24 0.18 -0.00 0.00 0.37 0.00 0.00 40.66 42.45 3kr4 h LEU 595 CO 0.11 -0.18 -0.55 -0.07 -0.34 0.00 0.00 178.44 177.41 3kr4 h LEU 596 N -0.20 0.80 -0.57 2.25 3.38 -1.00 -0.79 115.31 119.19 3kr4 h LEU 596 Ca 0.06 -0.43 -0.06 0.00 0.09 0.00 0.00 57.88 57.54 3kr4 h LEU 596 Cb 0.29 -0.23 -0.02 0.00 0.09 0.00 0.00 40.66 40.78 3kr4 h LEU 596 CO -0.17 1.19 0.11 0.74 0.09 0.00 0.00 178.44 180.41 3kr4 h THR 597 N 0.55 1.25 -0.86 0.22 2.02 -1.20 0.19 112.91 115.08 3kr4 h THR 597 Ca 0.01 -0.93 0.02 0.00 0.77 0.00 0.00 66.41 66.28 3kr4 h THR 597 Cb 1.13 0.77 -0.05 0.00 -1.74 0.00 0.00 68.15 68.26 3kr4 h THR 597 CO 0.11 0.34 0.57 -0.33 0.37 0.00 0.00 175.52 176.58 3kr4 h GLU 598 N 0.82 1.10 -0.57 6.66 4.39 -0.92 0.35 114.58 126.40 3kr4 h GLU 598 Ca 0.17 -0.07 0.02 0.00 0.34 0.00 0.00 59.36 59.83 3kr4 h GLU 598 Cb 0.38 -0.25 -0.04 0.00 -0.10 0.00 0.00 28.75 28.75 3kr4 h GLU 598 CO 0.01 0.72 0.35 0.35 -1.16 0.00 0.00 179.01 179.29 3kr4 h PHE 599 N 1.13 0.66 0.03 4.33 3.57 -0.56 0.12 116.94 126.22 3kr4 h PHE 599 Ca 0.33 0.02 -0.00 0.00 3.53 0.00 0.00 57.97 61.85 3kr4 h PHE 599 Cb -0.06 -0.22 0.00 0.00 2.79 0.00 0.00 35.95 38.46 3kr4 h PHE 599 CO -0.02 0.39 -0.01 0.28 -2.23 0.00 0.00 178.31 176.72 3kr4 h VAL 600 N 0.70 1.27 -0.80 1.41 2.07 -0.56 -2.86 116.25 117.49 3kr4 h VAL 600 Ca 0.23 -0.98 -0.00 0.00 0.82 0.00 0.00 66.70 66.76 3kr4 h VAL 600 Cb 0.00 1.93 -0.04 0.00 -1.52 0.00 0.00 31.29 31.66 3kr4 h VAL 600 CO -0.09 0.25 0.48 -0.07 0.02 0.00 0.00 177.57 178.16 3kr4 h LEU 601 N -0.47 0.96 -0.22 2.57 4.07 -0.21 -3.18 115.31 118.83 3kr4 h LEU 601 Ca -0.00 -0.05 -0.21 0.00 0.08 0.00 0.00 57.88 57.69 3kr4 h LEU 601 Cb 0.44 -0.24 0.01 0.00 1.08 0.00 0.00 40.66 41.94 3kr4 h LEU 601 CO 0.01 0.73 -0.72 0.78 -1.08 0.00 0.00 178.44 178.16 3kr4 h ASN 602 N 1.10 0.92 0.00 -0.43 4.21 -0.81 -3.50 115.58 117.07 3kr4 h ASN 602 Ca 0.29 -0.57 0.00 0.00 1.21 0.00 0.00 56.30 57.23 3kr4 h ASN 602 Cb -0.05 -0.27 0.00 0.00 -1.12 0.00 0.00 38.32 36.88 3kr4 h ASN 602 CO -0.05 1.37 0.00 -0.90 -1.29 0.00 0.00 177.43 176.55