#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kr4 s GLU 87 N 0.00 4.35 -0.18 1.43 4.04 -1.26 -4.94 118.70 122.14 3kr4 s GLU 87 Ca 0.00 1.98 -0.29 0.00 0.04 0.00 0.00 54.97 56.69 3kr4 s GLU 87 Cb 0.00 -3.32 -0.00 0.00 0.02 0.00 0.00 34.13 30.83 3kr4 s GLU 87 CO 0.00 -0.41 1.12 0.08 -1.84 0.00 0.00 175.26 174.21 3kr4 s VAL 88 N 1.26 4.53 0.55 1.83 1.01 -1.26 -5.03 120.40 123.30 3kr4 s VAL 88 Ca 0.63 1.84 -0.18 0.00 0.00 0.00 0.00 61.98 64.27 3kr4 s VAL 88 Cb -0.34 -4.19 -0.05 0.00 0.00 0.00 0.00 36.38 31.80 3kr4 s VAL 88 CO 0.29 -0.12 1.08 -2.16 0.00 0.00 0.00 175.10 174.19 3kr4 s PRO 89 N 3.03 3.40 0.07 2.72 0.04 -1.26 -4.96 135.00 138.04 3kr4 s PRO 89 Ca 0.49 1.42 0.05 0.00 0.04 0.00 0.00 61.00 63.00 3kr4 s PRO 89 Cb -0.18 -2.03 -0.03 0.00 0.04 0.00 0.00 34.50 32.30 3kr4 s PRO 89 CO 0.12 -0.77 -0.15 -0.65 0.04 0.00 0.00 177.00 175.59 3kr4 s GLN 90 N -3.56 0.88 -0.19 4.56 -0.21 -1.26 -5.04 119.66 114.84 3kr4 s GLN 90 Ca 0.68 -0.94 -0.16 0.00 0.02 0.00 0.00 55.36 54.96 3kr4 s GLN 90 Cb -0.19 -0.92 -0.20 0.00 1.00 0.00 0.00 33.01 32.70 3kr4 s GLN 90 CO 0.29 0.21 0.19 0.28 -2.12 0.00 0.00 175.29 174.14 3kr4 n VAL 91 N 1.38 1.61 -4.49 1.09 0.31 -1.26 -4.96 118.33 112.00 3kr4 n VAL 91 Ca -0.20 -0.26 -0.24 0.00 -0.01 0.00 0.00 64.34 63.62 3kr4 n VAL 91 Cb 0.54 -1.92 -0.10 0.00 -0.91 0.00 0.00 33.84 31.45 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 -2.44 2.10 -0.26 2.52 -7.23 -1.26 -5.03 120.40 108.79 3kr4 s VAL 92 Ca -0.28 -2.21 0.27 0.00 -1.81 0.00 0.00 61.98 57.94 3kr4 s VAL 92 Cb 0.07 -2.52 0.29 0.00 0.56 0.00 0.00 36.38 34.78 3kr4 s VAL 92 CO 0.63 -0.27 1.80 0.77 -0.31 0.00 0.00 175.10 177.72 3kr4 h SER 93 N 2.15 0.00 0.67 4.85 4.64 -2.03 -1.64 113.55 122.18 3kr4 h SER 93 Ca -0.41 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 60.91 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 0.68 0.00 -0.11 0.18 -0.87 0.00 0.00 176.83 176.71 3kr4 n LEU 94 N -2.50 0.20 -4.73 5.97 4.77 -1.26 -4.85 117.00 114.61 3kr4 n LEU 94 Ca 0.01 0.25 -0.42 0.00 -0.03 0.00 0.00 56.01 55.83 3kr4 n LEU 94 Cb 0.23 -0.34 -0.03 0.00 -2.33 0.00 0.00 43.42 40.95 3kr4 n LEU 94 CO 0.21 0.04 1.08 -1.81 -1.33 0.00 0.00 177.39 175.59 3kr4 s ASP 95 N -2.78 6.75 0.59 -1.43 1.01 -0.62 -4.98 116.67 115.22 3kr4 s ASP 95 Ca 0.20 2.49 -0.17 0.00 0.71 0.00 0.00 52.55 55.78 3kr4 s ASP 95 Cb 0.19 -2.60 -0.03 0.00 1.01 0.00 0.00 42.92 41.49 3kr4 s ASP 95 CO 0.53 -0.67 1.10 -2.16 0.21 0.00 0.00 175.17 174.19 3kr4 s PRO 96 N 0.43 3.15 -0.02 8.23 0.04 -1.26 -4.97 135.00 140.59 3kr4 s PRO 96 Ca 0.62 1.43 0.03 0.00 0.04 0.00 0.00 61.00 63.13 3kr4 s PRO 96 Cb -0.39 -1.99 0.05 0.00 0.04 0.00 0.00 34.50 32.20 3kr4 s PRO 96 CO 0.36 -0.98 1.02 0.25 0.04 0.00 0.00 177.00 177.69 3kr4 n THR 97 N -1.86 1.14 -3.52 1.26 -2.24 -1.26 -4.83 114.28 102.98 3kr4 n THR 97 Ca 0.10 -1.20 -0.10 0.00 -2.27 0.00 0.00 64.05 60.58 3kr4 n THR 97 Cb 0.52 0.38 -0.02 0.00 -2.10 0.00 0.00 70.33 69.11 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 -1.31 -0.44 -0.10 3.42 1.04 -1.26 -4.74 113.70 110.30 3kr4 s SER 98 Ca 0.06 -0.09 -0.23 0.00 0.48 0.00 0.00 55.95 56.16 3kr4 s SER 98 Cb 0.05 0.54 -0.03 0.00 0.10 0.00 0.00 66.02 66.67 3kr4 s SER 98 CO 0.01 -0.89 0.69 -0.63 0.98 0.00 0.00 173.24 173.40 3kr4 s ILE 99 N -3.53 5.03 0.28 -1.02 1.01 -1.26 -4.87 121.20 116.84 3kr4 s ILE 99 Ca 0.04 1.40 -0.29 0.00 0.00 0.00 0.00 60.65 61.80 3kr4 s ILE 99 Cb -0.02 -4.03 -0.10 0.00 0.01 0.00 0.00 42.46 38.33 3kr4 s ILE 99 CO -0.09 0.21 1.26 -2.16 0.00 0.00 0.00 174.94 174.16 3kr4 s PRO 100 N 1.11 4.44 -0.02 2.79 0.04 -1.26 -5.02 135.00 137.08 3kr4 s PRO 100 Ca 0.36 2.06 0.00 0.00 0.04 0.00 0.00 61.00 63.46 3kr4 s PRO 100 Cb -0.17 -3.14 0.02 0.00 0.04 0.00 0.00 34.50 31.25 3kr4 s PRO 100 CO 0.16 -0.11 0.01 0.42 0.04 0.00 0.00 177.00 177.52 3kr4 s ILE 101 N -0.76 0.06 -0.31 0.56 1.01 -1.26 -4.97 121.20 115.53 3kr4 s ILE 101 Ca 0.50 0.13 -0.12 0.00 0.00 0.00 0.00 60.65 61.16 3kr4 s ILE 101 Cb -0.37 -0.16 -0.03 0.00 0.01 0.00 0.00 42.46 41.91 3kr4 s ILE 101 CO 0.45 0.10 0.22 -0.70 0.00 0.00 0.00 174.94 175.01 3kr4 s GLU 102 N 0.90 3.68 -0.21 2.79 2.12 -1.26 -4.95 118.70 121.76 3kr4 s GLU 102 Ca -0.08 -0.51 -0.09 0.00 0.36 0.00 0.00 54.97 54.65 3kr4 s GLU 102 Cb -0.12 -3.73 -0.19 0.00 0.26 0.00 0.00 34.13 30.35 3kr4 s GLU 102 CO -0.02 -0.33 0.01 0.66 -0.54 0.00 0.00 175.26 175.03 3kr4 n TYR 103 N 5.08 0.58 -2.93 5.30 4.02 -1.26 -4.74 117.16 123.20 3kr4 n TYR 103 Ca -0.13 0.17 -0.44 0.00 -0.01 0.00 0.00 57.90 57.49 3kr4 n TYR 103 Cb 0.51 -1.07 -0.03 0.00 -0.02 0.00 0.00 39.34 38.73 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 -6.95 6.58 0.39 7.72 0.01 -1.26 -5.00 114.94 116.43 3kr4 s ASN 104 Ca -0.31 -1.96 0.01 0.00 -0.71 0.00 0.00 52.86 49.90 3kr4 s ASN 104 Cb 0.09 -2.39 -0.02 0.00 0.41 0.00 0.00 41.25 39.34 3kr4 s ASN 104 CO 0.62 -1.09 0.59 0.42 -1.51 0.00 0.00 177.10 176.14 3kr4 s THR 105 N 2.75 4.48 0.41 1.60 -4.23 -1.26 -4.98 115.64 114.40 3kr4 s THR 105 Ca 0.31 -0.55 0.09 0.00 -1.18 0.00 0.00 61.69 60.35 3kr4 s THR 105 Cb -0.06 -3.63 0.29 0.00 1.34 0.00 0.00 72.50 70.43 3kr4 s THR 105 CO -0.08 -0.40 2.02 -0.65 -0.54 0.00 0.00 174.62 174.97 3kr4 h PRO 106 N 0.61 0.54 -0.75 3.99 0.11 -2.00 -0.87 132.00 133.63 3kr4 h PRO 106 Ca -0.48 -0.03 0.15 0.00 0.11 0.00 0.00 66.00 65.75 3kr4 h PRO 106 Cb 1.24 -0.12 -0.10 0.00 0.11 0.00 0.00 31.00 32.13 3kr4 h PRO 106 CO 0.58 0.36 0.28 0.82 -0.21 0.00 0.00 178.00 179.83 3kr4 h ILE 107 N 0.55 0.62 0.00 4.15 1.08 -1.94 -1.06 117.51 120.91 3kr4 h ILE 107 Ca 0.21 -0.14 -0.00 0.00 -0.39 0.00 0.00 64.86 64.54 3kr4 h ILE 107 Cb 0.15 0.18 -0.00 0.00 -3.07 0.00 0.00 36.82 34.08 3kr4 h ILE 107 CO -0.06 0.07 -0.01 0.45 -0.69 0.00 0.00 178.15 177.92 3kr4 h HIS 108 N 0.40 0.00 0.00 1.37 3.86 -1.53 -1.86 115.15 117.39 3kr4 h HIS 108 Ca 0.42 0.00 0.00 0.00 -1.16 0.00 0.00 60.37 59.63 3kr4 h HIS 108 Cb 0.66 0.00 0.00 0.00 1.06 0.00 0.00 27.41 29.13 3kr4 h HIS 108 CO -0.18 0.01 0.00 -0.44 0.86 0.00 0.00 177.93 178.17 3kr4 h ASP 109 N 0.00 0.00 -2.94 2.45 3.32 -1.19 -3.46 116.42 114.61 3kr4 h ASP 109 Ca -0.00 0.00 -0.54 0.00 0.02 0.00 0.00 57.03 56.51 3kr4 h ASP 109 Cb 0.03 0.00 0.01 0.00 0.22 0.00 0.00 39.33 39.58 3kr4 h ASP 109 CO 0.00 0.00 0.79 -0.63 -1.72 0.00 0.00 179.24 177.68 3kr4 s ILE 110 N -3.16 3.54 -0.18 0.35 1.01 -0.70 -4.88 121.20 117.19 3kr4 s ILE 110 Ca 0.09 1.02 -0.20 0.00 0.00 0.00 0.00 60.65 61.55 3kr4 s ILE 110 Cb 0.10 -3.65 -0.03 0.00 0.01 0.00 0.00 42.46 38.89 3kr4 s ILE 110 CO 0.61 0.03 0.60 -0.54 0.00 0.00 0.00 174.94 175.64 3kr4 s LYS 111 N 1.90 4.24 -0.16 2.79 1.02 -0.30 -4.91 119.74 124.32 3kr4 s LYS 111 Ca 0.64 0.60 -0.06 0.00 0.02 0.00 0.00 55.97 57.17 3kr4 s LYS 111 Cb -0.34 -3.55 -0.04 0.00 -0.52 0.00 0.00 37.83 33.39 3kr4 s LYS 111 CO 0.28 -0.16 0.04 0.08 -0.92 0.00 0.00 175.35 174.67 3kr4 s VAL 112 N 1.64 4.57 -0.06 3.17 1.01 -1.26 -0.39 120.40 129.08 3kr4 s VAL 112 Ca 0.29 -0.12 0.04 0.00 0.00 0.00 0.00 61.98 62.19 3kr4 s VAL 112 Cb -0.16 -3.03 -0.00 0.00 0.00 0.00 0.00 36.38 33.19 3kr4 s VAL 112 CO 0.11 0.49 -0.20 -1.10 0.00 0.00 0.00 175.10 174.40 3kr4 s GLN 113 N 0.17 2.23 -0.13 2.72 -1.52 -0.11 -4.97 119.66 118.06 3kr4 s GLN 113 Ca 0.03 -0.72 0.00 0.00 -1.95 0.00 0.00 55.36 52.72 3kr4 s GLN 113 Cb -0.13 -1.85 -0.01 0.00 -0.22 0.00 0.00 33.01 30.80 3kr4 s GLN 113 CO 0.01 0.24 -0.14 0.08 -0.25 0.00 0.00 175.29 175.23 3kr4 s VAL 114 N 0.12 2.95 0.07 1.09 1.01 -1.26 -0.70 120.40 123.68 3kr4 s VAL 114 Ca -0.08 -0.70 0.07 0.00 0.00 0.00 0.00 61.98 61.27 3kr4 s VAL 114 Cb -0.14 -2.23 -0.03 0.00 0.00 0.00 0.00 36.38 33.98 3kr4 s VAL 114 CO 0.04 0.53 -0.19 -0.31 0.00 0.00 0.00 175.10 175.17 3kr4 s TYR 115 N 0.35 1.66 -0.04 5.22 1.51 0.94 -4.96 117.35 122.04 3kr4 s TYR 115 Ca -0.12 -0.40 -0.29 0.00 -1.01 0.00 0.00 57.07 55.25 3kr4 s TYR 115 Cb -0.16 -0.94 -0.03 0.00 -0.11 0.00 0.00 41.96 40.72 3kr4 s TYR 115 CO 0.06 0.14 0.93 0.34 -1.11 0.00 0.00 175.55 175.91 3kr4 s ASP 116 N -1.59 7.26 0.57 2.29 -1.08 -1.26 -1.38 116.67 121.48 3kr4 s ASP 116 Ca 0.05 1.53 0.28 0.00 -0.52 0.00 0.00 52.55 53.89 3kr4 s ASP 116 Cb -0.09 -2.54 1.52 0.00 -1.46 0.00 0.00 42.92 40.35 3kr4 s ASP 116 CO 0.03 -0.28 2.01 0.40 0.52 0.00 0.00 175.17 177.85 3kr4 h ILE 117 N 4.88 0.52 -0.31 4.11 2.04 -1.62 -2.58 117.51 124.55 3kr4 h ILE 117 Ca -0.38 0.00 0.09 0.00 1.00 0.00 0.00 64.86 65.57 3kr4 h ILE 117 Cb 1.20 0.75 -0.01 0.00 -0.74 0.00 0.00 36.82 38.01 3kr4 h ILE 117 CO 0.78 0.00 0.26 0.11 0.00 0.00 0.00 178.15 179.30 3kr4 h LYS 118 N 0.00 0.00 -0.00 2.37 1.57 -1.91 -0.70 116.57 117.89 3kr4 h LYS 118 Ca 0.17 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.95 3kr4 h LYS 118 Cb 0.83 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.14 3kr4 h LYS 118 CO -0.00 0.00 -0.13 0.41 -0.57 0.00 0.00 179.45 179.16 3kr4 n GLY 119 N -1.52 -1.08 0.00 3.86 0.00 -0.97 -5.03 105.19 100.45 3kr4 n GLY 119 Ca 0.05 -0.24 0.00 0.00 0.00 0.00 0.00 46.02 45.82 3kr4 n GLY 119 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3kr4 n GLY 120 N 1.33 -0.58 3.75 -0.02 0.00 -0.27 -4.93 105.19 104.47 3kr4 n GLY 120 Ca 0.12 -1.59 -0.37 0.00 0.00 0.00 0.00 46.02 44.19 3kr4 n GLY 120 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3kr4 s ASN 122 N 0.20 6.90 -0.31 0.00 0.02 -1.26 0.18 114.94 120.67 3kr4 s ASN 122 Ca 0.17 1.07 0.03 0.00 -1.02 0.00 0.00 52.86 53.10 3kr4 s ASN 122 Cb -0.13 -2.34 0.08 0.00 0.02 0.00 0.00 41.25 38.88 3kr4 s ASN 122 CO 0.05 0.09 -0.00 -0.69 0.02 0.00 0.00 177.10 176.56 3kr4 s VAL 123 N -0.04 2.38 0.00 1.60 1.01 -1.26 -5.01 120.40 119.07 3kr4 s VAL 123 Ca 0.30 -1.98 0.00 0.00 0.00 0.00 0.00 61.98 60.30 3kr4 s VAL 123 Cb -0.17 -2.58 0.00 0.00 0.00 0.00 0.00 36.38 33.63 3kr4 s VAL 123 CO 0.15 -0.35 0.00 -0.62 0.00 0.00 0.00 175.10 174.28 3kr4 n GLU 124 N 4.38 0.26 -0.83 2.72 1.02 -1.26 -4.96 120.64 121.96 3kr4 n GLU 124 Ca -0.05 0.00 -0.29 0.00 -0.02 0.00 0.00 57.16 56.80 3kr4 n GLU 124 Cb 0.42 0.00 0.20 0.00 -0.02 0.00 0.00 31.44 32.05 3kr4 n GLU 124 CO 0.00 0.00 0.00 -1.83 1.18 0.00 0.00 177.13 176.48 3kr4 s GLU 125 N 4.30 -0.01 3.37 3.49 1.03 -1.26 -4.61 118.70 125.00 3kr4 s GLU 125 Ca 0.00 0.84 0.00 0.00 0.03 0.00 0.00 54.97 55.84 3kr4 s GLU 125 Cb 0.00 -1.66 0.00 0.00 -0.80 0.00 0.00 34.13 31.67 3kr4 s GLU 125 CO 0.00 -3.11 0.00 0.41 -1.33 0.00 0.00 175.26 171.23 3kr4 n GLY 126 N -0.06 0.09 3.05 -3.83 0.00 -1.26 -4.79 105.19 98.38 3kr4 n GLY 126 Ca 0.05 -1.06 -0.23 0.00 0.00 0.00 0.00 46.02 44.79 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 1.82 -0.22 0.99 2.96 -0.39 -3.91 118.68 119.94 3kr4 s LEU 127 Ca 0.00 -0.25 -0.02 0.00 -0.22 0.00 0.00 54.13 53.63 3kr4 s LEU 127 Cb 0.00 -0.72 0.00 0.00 0.50 0.00 0.00 46.19 45.98 3kr4 s LEU 127 CO 0.00 0.10 -0.08 -0.89 -1.32 0.00 0.00 176.35 174.15 3kr4 s THR 128 N 0.16 3.00 -0.17 3.68 2.01 -0.73 -0.19 115.64 123.40 3kr4 s THR 128 Ca -0.04 -0.67 -0.01 0.00 0.31 0.00 0.00 61.69 61.28 3kr4 s THR 128 Cb -0.10 -2.37 -0.00 0.00 0.01 0.00 0.00 72.50 70.04 3kr4 s THR 128 CO 0.01 0.42 -0.13 -0.63 -0.69 0.00 0.00 174.62 173.60 3kr4 s ILE 129 N 1.41 2.77 -0.06 1.82 -1.09 0.94 -0.97 121.20 126.02 3kr4 s ILE 129 Ca 0.05 -0.72 -0.22 0.00 -2.23 0.00 0.00 60.65 57.53 3kr4 s ILE 129 Cb -0.14 -2.20 -0.04 0.00 -1.58 0.00 0.00 42.46 38.50 3kr4 s ILE 129 CO -0.06 0.50 0.63 -0.36 -1.23 0.00 0.00 174.94 174.42 3kr4 s PHE 130 N 1.02 3.59 -0.46 3.97 0.40 -0.28 -1.04 117.98 125.18 3kr4 s PHE 130 Ca -0.01 1.16 -0.18 0.00 -0.60 0.00 0.00 56.93 57.29 3kr4 s PHE 130 Cb -0.15 -2.70 0.04 0.00 0.51 0.00 0.00 43.02 40.72 3kr4 s PHE 130 CO -0.03 0.16 0.54 -0.51 0.70 0.00 0.00 175.22 176.09 3kr4 s LEU 131 N 0.54 4.90 0.00 -0.37 1.43 0.08 -1.16 118.68 124.10 3kr4 s LEU 131 Ca 0.33 -0.75 0.07 0.00 -1.03 0.00 0.00 54.13 52.75 3kr4 s LEU 131 Cb -0.17 -2.45 -0.02 0.00 0.03 0.00 0.00 46.19 43.57 3kr4 s LEU 131 CO 0.16 -0.74 -0.21 0.68 0.23 0.00 0.00 176.35 176.47 3kr4 s VAL 132 N 2.40 1.70 0.27 -1.59 -7.23 -1.02 -1.50 120.40 113.43 3kr4 s VAL 132 Ca 0.14 -1.02 0.01 0.00 -1.81 0.00 0.00 61.98 59.31 3kr4 s VAL 132 Cb -0.18 -1.44 -0.01 0.00 0.56 0.00 0.00 36.38 35.32 3kr4 s VAL 132 CO 0.13 0.40 0.05 -0.46 -0.31 0.00 0.00 175.10 174.91 3kr4 n ASN 133 N 2.32 1.83 -3.30 4.85 0.23 -1.26 -0.11 115.26 119.82 3kr4 n ASN 133 Ca -0.16 -2.29 -0.10 0.00 -0.53 0.00 0.00 54.58 51.50 3kr4 n ASN 133 Cb 0.53 0.44 -0.05 0.00 -2.08 0.00 0.00 39.78 38.62 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 -2.55 0.08 0.20 0.53 3.84 -0.02 -4.82 114.94 112.20 3kr4 s ASN 134 Ca 0.07 -1.23 -0.32 0.00 0.21 0.00 0.00 52.86 51.58 3kr4 s ASN 134 Cb 0.00 1.13 -0.13 0.00 -0.55 0.00 0.00 41.25 41.70 3kr4 s ASN 134 CO 0.05 -0.23 1.66 -2.65 -2.79 0.00 0.00 177.10 173.15 3kr4 n PRO 135 N 4.34 2.56 0.00 0.43 -0.02 -1.26 -4.33 135.00 136.72 3kr4 n PRO 135 Ca 0.11 0.92 0.00 0.00 -2.02 0.00 0.00 63.50 62.51 3kr4 n PRO 135 Cb 0.50 -2.74 0.00 0.00 -0.02 0.00 0.00 33.50 31.24 3kr4 n PRO 135 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3kr4 n GLY 136 N 3.61 0.84 2.52 -1.23 0.00 -1.09 -4.95 105.19 104.89 3kr4 n GLY 136 Ca 0.16 -0.65 -0.11 0.00 0.00 0.00 0.00 46.02 45.41 3kr4 n GLY 136 CO 0.00 0.00 0.00 0.58 0.00 0.00 0.00 173.32 173.90 3kr4 n LYS 137 N 0.00 -4.11 -1.69 1.61 2.85 -1.26 -5.00 118.16 110.55 3kr4 n LYS 137 Ca 0.00 0.48 -0.44 0.00 -1.05 0.00 0.00 58.31 57.31 3kr4 n LYS 137 Cb 0.00 -4.43 -0.03 0.00 -0.65 0.00 0.00 35.03 29.91 3kr4 n LYS 137 CO 0.00 0.00 0.00 0.39 -0.05 0.00 0.00 177.40 177.74 3kr4 n GLU 138 N -2.91 2.59 -3.09 -1.58 4.71 -1.26 -1.58 120.64 117.53 3kr4 n GLU 138 Ca -0.10 0.94 -0.21 0.00 -0.01 0.00 0.00 57.16 57.78 3kr4 n GLU 138 Cb 0.57 -2.79 0.01 0.00 -1.01 0.00 0.00 31.44 28.22 3kr4 n GLU 138 CO 0.00 0.00 0.00 0.09 0.09 0.00 0.00 177.13 177.31 3kr4 n ASN 139 N 4.74 -4.56 -4.44 1.62 3.02 -1.26 -4.98 115.26 109.40 3kr4 n ASN 139 Ca 0.18 -0.26 -0.29 0.00 -0.03 0.00 0.00 54.58 54.18 3kr4 n ASN 139 Cb 0.34 -3.75 0.20 0.00 -0.61 0.00 0.00 39.78 35.96 3kr4 n ASN 139 CO 0.00 0.00 0.00 -0.83 -2.62 0.00 0.00 177.26 173.81 3kr4 s GLY 140 N -2.59 1.56 0.53 7.41 0.00 -0.61 -4.52 107.32 109.10 3kr4 s GLY 140 Ca 0.30 -0.50 -0.20 0.00 0.00 0.00 0.00 44.72 44.31 3kr4 s GLY 140 CO 0.37 0.20 1.14 2.56 0.00 0.00 0.00 173.10 177.37 3kr4 s PRO 141 N -5.02 3.41 0.06 2.90 0.04 -1.26 -1.07 135.00 134.06 3kr4 s PRO 141 Ca 0.67 1.66 -0.31 0.00 0.04 0.00 0.00 61.00 63.07 3kr4 s PRO 141 Cb -0.17 -2.08 -0.06 0.00 0.04 0.00 0.00 34.50 32.23 3kr4 s PRO 141 CO 0.58 -0.82 1.31 0.08 0.04 0.00 0.00 177.00 178.20 3kr4 s VAL 142 N -1.71 3.71 -0.09 -0.36 1.01 -0.16 -4.69 120.40 118.10 3kr4 s VAL 142 Ca 0.71 1.19 -0.00 0.00 0.00 0.00 0.00 61.98 63.88 3kr4 s VAL 142 Cb -0.25 -3.77 0.02 0.00 0.00 0.00 0.00 36.38 32.39 3kr4 s VAL 142 CO 0.29 0.07 -0.05 -0.54 0.00 0.00 0.00 175.10 174.87 3kr4 s LYS 143 N 1.44 1.13 -0.26 2.72 1.02 -1.26 -3.58 119.74 120.95 3kr4 s LYS 143 Ca 0.62 -0.12 -0.20 0.00 0.02 0.00 0.00 55.97 56.29 3kr4 s LYS 143 Cb -0.32 -1.27 -0.02 0.00 -0.52 0.00 0.00 37.83 35.70 3kr4 s LYS 143 CO 0.29 -0.24 0.60 0.42 -0.92 0.00 0.00 175.35 175.49 3kr4 s ILE 144 N 1.64 5.01 -0.06 2.17 -1.09 -1.26 -4.95 121.20 122.65 3kr4 s ILE 144 Ca 0.02 1.04 0.21 0.00 -2.23 0.00 0.00 60.65 59.69 3kr4 s ILE 144 Cb -0.13 -3.91 -0.32 0.00 -1.58 0.00 0.00 42.46 36.53 3kr4 s ILE 144 CO -0.05 0.04 0.43 -1.54 -1.23 0.00 0.00 174.94 172.58 3kr4 n SER 145 N 5.67 0.03 -4.75 3.58 3.41 -1.26 -4.95 113.62 115.35 3kr4 n SER 145 Ca -0.02 0.01 -0.37 0.00 -0.26 0.00 0.00 58.87 58.24 3kr4 n SER 145 Cb 0.49 1.79 0.03 0.00 -0.26 0.00 0.00 64.21 66.26 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 -4.71 5.33 0.04 4.04 0.01 -1.26 -4.97 113.70 112.18 3kr4 s SER 146 Ca -0.08 2.46 -0.30 0.00 1.31 0.00 0.00 55.95 59.33 3kr4 s SER 146 Cb 0.13 -2.61 -0.06 0.00 0.21 0.00 0.00 66.02 63.69 3kr4 s SER 146 CO 0.89 -1.50 1.26 -0.75 0.41 0.00 0.00 173.24 173.55 3kr4 s LYS 147 N -3.15 4.38 -0.20 12.44 2.20 -1.26 -4.97 119.74 129.17 3kr4 s LYS 147 Ca 0.74 1.84 -0.05 0.00 -0.36 0.00 0.00 55.97 58.14 3kr4 s LYS 147 Cb -0.32 -3.40 -0.03 0.00 -1.51 0.00 0.00 37.83 32.57 3kr4 s LYS 147 CO 0.36 -0.37 0.01 0.08 -0.36 0.00 0.00 175.35 175.07 3kr4 s VAL 148 N 1.47 4.07 -1.44 4.02 1.01 -1.26 -0.30 120.40 127.97 3kr4 s VAL 148 Ca 0.60 -0.28 -0.10 0.00 0.00 0.00 0.00 61.98 62.21 3kr4 s VAL 148 Cb -0.30 -2.84 -0.07 0.00 0.00 0.00 0.00 36.38 33.17 3kr4 s VAL 148 CO 0.28 0.43 2.69 0.59 0.00 0.00 0.00 175.10 179.09 3kr4 n ASN 149 N 4.11 7.38 -3.43 3.32 3.02 0.13 -4.70 115.26 125.09 3kr4 n ASN 149 Ca -0.17 -2.54 0.01 0.00 -0.03 0.00 0.00 54.58 51.85 3kr4 n ASN 149 Cb 0.52 -1.46 -0.05 0.00 -0.61 0.00 0.00 39.78 38.19 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 2.60 -0.44 0.08 6.41 2.15 -1.26 -4.79 116.67 121.42 3kr4 s ASP 150 Ca 0.61 0.63 -0.18 0.00 0.43 0.00 0.00 52.55 54.04 3kr4 s ASP 150 Cb 0.16 1.44 -0.08 0.00 -0.30 0.00 0.00 42.92 44.13 3kr4 s ASP 150 CO -0.05 -0.09 1.51 0.11 -0.17 0.00 0.00 175.17 176.48 3kr4 h LYS 151 N 7.00 0.45 -0.07 4.34 1.57 -1.99 -0.38 116.57 127.50 3kr4 h LYS 151 Ca -0.18 -0.15 0.01 0.00 -1.87 0.00 0.00 60.65 58.45 3kr4 h LYS 151 Cb 1.13 -0.04 -0.01 0.00 0.08 0.00 0.00 32.23 33.40 3kr4 h LYS 151 CO 0.11 0.63 0.02 1.96 -0.57 0.00 0.00 179.45 181.60 3kr4 h GLN 152 N 0.23 0.05 -0.43 3.15 1.08 -1.91 0.01 115.11 117.29 3kr4 h GLN 152 Ca 0.07 -0.00 -0.05 0.00 -1.45 0.00 0.00 58.65 57.21 3kr4 h GLN 152 Cb 0.44 -0.01 -0.02 0.00 -0.05 0.00 0.00 27.48 27.84 3kr4 h GLN 152 CO 0.02 0.03 0.05 0.28 -0.95 0.00 0.00 178.83 178.26 3kr4 h VAL 153 N 0.05 1.25 -0.72 -0.54 2.07 -1.80 -1.07 116.25 115.49 3kr4 h VAL 153 Ca 0.03 -0.91 0.08 0.00 0.82 0.00 0.00 66.70 66.71 3kr4 h VAL 153 Cb 0.02 1.02 -0.06 0.00 -1.52 0.00 0.00 31.29 30.74 3kr4 h VAL 153 CO -0.04 0.32 0.39 0.28 0.02 0.00 0.00 177.57 178.54 3kr4 h SER 154 N 0.57 0.56 -0.40 0.57 0.02 -0.86 -0.52 113.55 113.47 3kr4 h SER 154 Ca 0.13 0.04 0.00 0.00 -0.84 0.00 0.00 61.79 61.12 3kr4 h SER 154 Cb 0.40 -0.06 -0.02 0.00 0.14 0.00 0.00 62.40 62.86 3kr4 h SER 154 CO 0.01 0.34 0.26 -0.08 -1.14 0.00 0.00 176.83 176.22 3kr4 h GLU 155 N 0.69 0.54 -0.91 3.45 4.57 -0.72 -2.63 114.58 119.57 3kr4 h GLU 155 Ca 0.34 -0.04 0.05 0.00 -1.18 0.00 0.00 59.36 58.53 3kr4 h GLU 155 Cb 0.27 -0.12 -0.06 0.00 -0.16 0.00 0.00 28.75 28.69 3kr4 h GLU 155 CO -0.22 0.37 0.58 0.35 -1.18 0.00 0.00 179.01 178.91 3kr4 h PHE 156 N 0.54 1.08 -0.36 0.92 3.57 -0.31 -2.55 116.94 119.83 3kr4 h PHE 156 Ca 0.15 0.03 0.00 0.00 3.53 0.00 0.00 57.97 61.67 3kr4 h PHE 156 Cb -0.04 -0.36 0.00 0.00 2.79 0.00 0.00 35.95 38.34 3kr4 h PHE 156 CO -0.04 0.59 0.00 1.28 -2.23 0.00 0.00 178.31 177.91 3kr4 n LEU 157 N -4.54 2.62 -4.74 0.59 4.77 -0.29 -4.68 117.00 110.73 3kr4 n LEU 157 Ca 0.13 -1.32 -0.32 0.00 -0.03 0.00 0.00 56.01 54.47 3kr4 n LEU 157 Cb 0.13 -0.39 0.11 0.00 -2.33 0.00 0.00 43.42 40.94 3kr4 n LEU 157 CO 0.33 0.50 0.71 -1.59 -1.33 0.00 0.00 177.39 176.01 3kr4 s LYS 158 N -1.65 1.98 0.24 3.23 -2.85 -0.96 -4.49 119.74 115.24 3kr4 s LYS 158 Ca 0.27 1.37 -0.04 0.00 -1.00 0.00 0.00 55.97 56.58 3kr4 s LYS 158 Cb 0.17 -1.85 0.43 0.00 -2.06 0.00 0.00 37.83 34.52 3kr4 s LYS 158 CO 0.14 -1.88 1.77 -0.44 0.10 0.00 0.00 175.35 175.05 3kr4 h ASP 159 N -1.07 0.50 -0.88 0.03 5.19 -1.92 -1.70 116.42 116.58 3kr4 h ASP 159 Ca -0.44 0.08 0.08 0.00 -0.62 0.00 0.00 57.03 56.13 3kr4 h ASP 159 Cb 1.25 -0.01 -0.07 0.00 0.18 0.00 0.00 39.33 40.68 3kr4 h ASP 159 CO 0.49 0.25 0.53 -0.08 -3.12 0.00 0.00 179.24 177.31 3kr4 h GLU 160 N 0.63 0.90 0.01 3.56 4.81 -1.95 -0.46 114.58 122.06 3kr4 h GLU 160 Ca 0.41 -0.05 -0.21 0.00 -0.13 0.00 0.00 59.36 59.37 3kr4 h GLU 160 Cb 0.50 -0.20 -0.01 0.00 0.63 0.00 0.00 28.75 29.67 3kr4 h GLU 160 CO -0.31 0.59 -0.91 -0.91 -0.73 0.00 0.00 179.01 176.74 3kr4 h ASN 161 N 0.92 0.33 1.39 1.04 2.35 -1.65 -3.34 115.58 116.62 3kr4 h ASN 161 Ca 0.41 -0.27 -0.09 0.00 -0.55 0.00 0.00 56.30 55.80 3kr4 h ASN 161 Cb 0.29 -0.10 -0.01 0.00 0.05 0.00 0.00 38.32 38.55 3kr4 h ASN 161 CO -0.22 1.08 -0.64 0.24 -1.65 0.00 0.00 177.43 176.25 3kr4 h MET 162 N 0.14 0.00 0.00 0.81 2.86 -0.67 -3.31 114.93 114.75 3kr4 h MET 162 Ca -0.06 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.58 3kr4 h MET 162 Cb 1.54 0.00 0.00 0.00 0.06 0.00 0.00 31.60 33.20 3kr4 h MET 162 CO 0.14 0.32 0.00 1.05 1.06 0.00 0.00 176.91 179.49 3kr4 h GLU 163 N 0.00 0.00 0.00 1.72 4.11 -1.16 0.04 114.58 119.29 3kr4 h GLU 163 Ca -0.03 0.00 0.00 0.00 0.07 0.00 0.00 59.36 59.40 3kr4 h GLU 163 Cb 1.32 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.57 3kr4 h GLU 163 CO 0.04 0.00 0.00 0.36 0.07 0.00 0.00 179.01 179.48 3kr4 n LYS 164 N -2.67 0.27 -4.22 1.06 2.85 -1.25 -4.67 118.16 109.54 3kr4 n LYS 164 Ca -0.00 0.07 -0.27 0.00 -1.05 0.00 0.00 58.31 57.05 3kr4 n LYS 164 Cb 0.16 -1.50 -0.08 0.00 -0.65 0.00 0.00 35.03 32.96 3kr4 n LYS 164 CO 0.00 0.00 0.00 -0.06 -0.05 0.00 0.00 177.40 177.29 3kr4 s PHE 165 N -2.65 2.80 0.38 5.58 0.08 -0.00 -5.05 117.98 119.12 3kr4 s PHE 165 Ca 0.20 -0.15 0.08 0.00 0.12 0.00 0.00 56.93 57.19 3kr4 s PHE 165 Cb 0.16 -1.38 -0.07 0.00 -0.57 0.00 0.00 43.02 41.16 3kr4 s PHE 165 CO 0.37 0.50 0.02 0.54 -0.10 0.00 0.00 175.22 176.55 3kr4 s ASN 166 N -2.79 4.00 -0.07 1.36 2.20 -1.26 -0.99 114.94 117.39 3kr4 s ASN 166 Ca 0.26 -1.21 0.13 0.00 -0.94 0.00 0.00 52.86 51.11 3kr4 s ASN 166 Cb -0.10 -0.43 0.51 0.00 -2.00 0.00 0.00 41.25 39.24 3kr4 s ASN 166 CO 0.17 -0.37 1.38 1.33 -2.94 0.00 0.00 177.10 176.68 3kr4 n VAL 167 N -0.97 1.23 -1.58 3.54 0.24 -0.23 -4.72 118.33 115.84 3kr4 n VAL 167 Ca -0.04 -0.82 -0.53 0.00 -2.04 0.00 0.00 64.34 60.91 3kr4 n VAL 167 Cb 0.65 0.06 -0.06 0.00 -1.47 0.00 0.00 33.84 33.01 3kr4 n VAL 167 CO 0.00 0.00 0.00 1.17 -2.14 0.00 0.00 176.83 175.86 3kr4 n LYS 168 N 0.78 0.98 -1.63 7.34 4.81 -1.26 -0.75 118.16 128.43 3kr4 n LYS 168 Ca 0.18 0.35 -0.54 0.00 -0.87 0.00 0.00 58.31 57.44 3kr4 n LYS 168 Cb 0.64 -1.96 -0.07 0.00 0.02 0.00 0.00 35.03 33.67 3kr4 n LYS 168 CO 0.00 0.00 0.00 -0.11 1.17 0.00 0.00 177.40 178.46 3kr4 n LEU 169 N 2.34 2.57 0.00 3.14 7.94 -1.26 -0.90 117.00 130.83 3kr4 n LEU 169 Ca 0.18 0.88 0.00 0.00 -1.11 0.00 0.00 56.01 55.96 3kr4 n LEU 169 Cb 0.18 -1.22 0.00 0.00 0.53 0.00 0.00 43.42 42.91 3kr4 n LEU 169 CO 0.62 -0.41 0.00 0.61 -1.11 0.00 0.00 177.39 177.10 3kr4 n GLY 170 N 4.89 1.20 3.77 -3.96 0.00 0.01 -4.96 105.19 106.14 3kr4 n GLY 170 Ca 0.30 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.98 3kr4 n GLY 170 CO 0.00 0.00 0.00 -1.08 0.00 0.00 0.00 173.32 172.24 3kr4 s THR 171 N -2.41 3.19 0.07 2.61 -1.32 -0.08 -4.77 115.64 112.94 3kr4 s THR 171 Ca 0.00 0.58 -0.20 0.00 -1.21 0.00 0.00 61.69 60.86 3kr4 s THR 171 Cb 0.00 -3.11 0.05 0.00 -1.51 0.00 0.00 72.50 67.93 3kr4 s THR 171 CO 0.00 -0.32 0.48 -0.94 -2.21 0.00 0.00 174.62 171.63 3kr4 s SER 172 N -2.45 -0.38 0.02 8.08 1.04 -1.26 0.06 113.70 118.80 3kr4 s SER 172 Ca 0.68 0.03 -0.01 0.00 0.48 0.00 0.00 55.95 57.13 3kr4 s SER 172 Cb -0.21 0.48 -0.02 0.00 0.10 0.00 0.00 66.02 66.38 3kr4 s SER 172 CO 0.40 -0.76 -0.00 -0.54 0.98 0.00 0.00 173.24 173.32 3kr4 s LYS 173 N -2.84 0.33 -0.04 4.02 -0.14 -1.03 -5.00 119.74 115.04 3kr4 s LYS 173 Ca -0.03 -0.55 -0.01 0.00 -1.36 0.00 0.00 55.97 54.02 3kr4 s LYS 173 Cb -0.00 0.12 -0.04 0.00 -1.68 0.00 0.00 37.83 36.23 3kr4 s LYS 173 CO -0.05 -0.06 0.02 -1.01 -0.76 0.00 0.00 175.35 173.49 3kr4 s HIS 174 N -1.39 3.17 0.10 3.18 3.76 -1.26 -2.52 115.29 120.31 3kr4 s HIS 174 Ca -0.15 0.17 0.08 0.00 -0.15 0.00 0.00 55.06 55.00 3kr4 s HIS 174 Cb -0.09 -1.74 -0.03 0.00 1.11 0.00 0.00 32.58 31.82 3kr4 s HIS 174 CO -0.01 0.49 -0.20 -0.06 -0.85 0.00 0.00 174.74 174.12 3kr4 s PHE 175 N -1.02 1.70 -0.02 1.40 2.99 0.18 -4.96 117.98 118.25 3kr4 s PHE 175 Ca 0.17 -0.42 0.02 0.00 0.00 0.00 0.00 56.93 56.70 3kr4 s PHE 175 Cb -0.12 -0.93 0.00 0.00 0.00 0.00 0.00 43.02 41.97 3kr4 s PHE 175 CO 0.07 0.18 -0.07 -0.47 -0.00 0.00 0.00 175.22 174.93 3kr4 s TYR 176 N -1.17 0.71 0.13 0.36 5.04 -1.26 -1.38 117.35 119.78 3kr4 s TYR 176 Ca 0.05 -0.15 -0.26 0.00 -2.44 0.00 0.00 57.07 54.27 3kr4 s TYR 176 Cb -0.10 -0.50 0.07 0.00 0.35 0.00 0.00 41.96 41.78 3kr4 s TYR 176 CO 0.04 -0.06 1.01 0.00 -1.34 0.00 0.00 175.55 175.20 3kr4 s MET 177 N 0.10 1.10 -0.14 4.97 0.23 -0.85 -5.00 119.30 119.71 3kr4 s MET 177 Ca -0.01 -0.62 -0.06 0.00 -1.03 0.00 0.00 55.69 53.97 3kr4 s MET 177 Cb -0.06 0.37 -0.04 0.00 -1.53 0.00 0.00 34.83 33.57 3kr4 s MET 177 CO -0.00 -0.51 0.08 -0.06 -2.03 0.00 0.00 175.02 172.50 3kr4 s PHE 178 N -3.12 3.35 0.47 3.16 0.08 -1.26 0.43 117.98 121.09 3kr4 s PHE 178 Ca 0.13 0.27 -0.04 0.00 0.12 0.00 0.00 56.93 57.41 3kr4 s PHE 178 Cb -0.01 -1.96 0.10 0.00 -0.57 0.00 0.00 43.02 40.58 3kr4 s PHE 178 CO 0.02 0.44 0.64 0.27 -0.10 0.00 0.00 175.22 176.49 3kr4 n ASN 179 N 2.66 0.48 0.25 1.36 0.23 -0.60 -4.59 115.26 115.05 3kr4 n ASN 179 Ca -0.18 -1.50 0.17 0.00 -0.53 0.00 0.00 54.58 52.54 3kr4 n ASN 179 Cb 0.53 -0.45 0.88 0.00 -2.08 0.00 0.00 39.78 38.67 3kr4 n ASN 179 CO 0.00 0.00 0.00 0.44 -0.93 0.00 0.00 177.26 176.77 3kr4 h ASP 180 N -0.60 0.00 -0.64 0.53 3.32 -1.94 -1.22 116.42 115.87 3kr4 h ASP 180 Ca -0.21 0.00 0.00 0.00 0.02 0.00 0.00 57.03 56.84 3kr4 h ASP 180 Cb 0.69 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.24 3kr4 h ASP 180 CO 0.19 0.00 0.00 0.59 -1.72 0.00 0.00 179.24 178.30 3kr4 n ASN 181 N -2.68 3.49 0.00 6.45 3.02 -1.26 -4.93 115.26 119.35 3kr4 n ASN 181 Ca -0.02 -2.00 0.00 0.00 -0.03 0.00 0.00 54.58 52.54 3kr4 n ASN 181 Cb 0.08 -0.42 0.00 0.00 -0.61 0.00 0.00 39.78 38.82 3kr4 n ASN 181 CO 0.00 0.00 0.00 0.29 -2.62 0.00 0.00 177.26 174.93 3kr4 n LYS 182 N 1.42 -0.37 -3.52 3.52 4.01 -0.46 -5.01 118.16 117.75 3kr4 n LYS 182 Ca 0.22 0.09 -0.37 0.00 -0.51 0.00 0.00 58.31 57.74 3kr4 n LYS 182 Cb 0.56 -3.36 -0.07 0.00 -0.51 0.00 0.00 35.03 31.64 3kr4 n LYS 182 CO 0.00 0.00 0.00 -0.80 -1.11 0.00 0.00 177.40 175.49 3kr4 s ASN 183 N -2.05 6.41 0.24 4.39 0.02 -1.26 -4.77 114.94 117.93 3kr4 s ASN 183 Ca 0.00 0.48 -0.30 0.00 -1.02 0.00 0.00 52.86 52.02 3kr4 s ASN 183 Cb 0.00 -2.19 -0.11 0.00 0.02 0.00 0.00 41.25 38.98 3kr4 s ASN 183 CO 0.00 0.07 1.53 -0.94 0.02 0.00 0.00 177.10 177.77 3kr4 s SER 184 N 0.60 6.54 0.02 -1.22 1.04 -1.26 -1.55 113.70 117.88 3kr4 s SER 184 Ca 0.16 2.75 0.05 0.00 0.48 0.00 0.00 55.95 59.40 3kr4 s SER 184 Cb -0.13 -2.62 -0.02 0.00 0.10 0.00 0.00 66.02 63.35 3kr4 s SER 184 CO 0.04 -0.80 -0.16 0.68 0.98 0.00 0.00 173.24 173.98 3kr4 s VAL 185 N 0.29 1.27 -0.18 5.02 -7.23 0.17 -4.91 120.40 114.83 3kr4 s VAL 185 Ca 0.63 -0.93 -0.09 0.00 -1.81 0.00 0.00 61.98 59.78 3kr4 s VAL 185 Cb -0.44 -1.11 -0.05 0.00 0.56 0.00 0.00 36.38 35.34 3kr4 s VAL 185 CO 0.42 0.16 0.13 0.00 -0.31 0.00 0.00 175.10 175.50 3kr4 s ALA 186 N -0.68 3.73 0.20 1.32 0.00 -1.25 -2.02 121.76 123.07 3kr4 s ALA 186 Ca 0.04 -0.68 0.02 0.00 0.00 0.00 0.00 51.96 51.34 3kr4 s ALA 186 Cb -0.07 -2.13 -0.05 0.00 0.00 0.00 0.00 23.12 20.87 3kr4 s ALA 186 CO 0.01 0.27 0.03 0.08 0.00 0.00 0.00 175.76 176.14 3kr4 s VAL 187 N 0.04 0.66 0.00 0.00 1.01 -0.48 -1.77 120.40 119.87 3kr4 s VAL 187 Ca 0.10 -1.99 0.00 0.00 0.00 0.00 0.00 61.98 60.09 3kr4 s VAL 187 Cb -0.11 -2.26 0.00 0.00 0.00 0.00 0.00 36.38 34.01 3kr4 s VAL 187 CO -0.01 -0.35 0.00 0.61 0.00 0.00 0.00 175.10 175.36 3kr4 n GLY 188 N -0.31 0.69 3.30 4.51 0.00 -0.15 0.50 105.19 113.74 3kr4 n GLY 188 Ca -0.05 -0.81 -0.12 0.00 0.00 0.00 0.00 46.02 45.04 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 -3.01 -0.21 -0.09 1.61 1.13 -1.05 -1.12 117.35 114.61 3kr4 s TYR 189 Ca 0.00 0.07 0.04 0.00 -1.41 0.00 0.00 57.07 55.77 3kr4 s TYR 189 Cb 0.00 0.20 -0.01 0.00 -1.10 0.00 0.00 41.96 41.05 3kr4 s TYR 189 CO 0.00 -0.59 -0.21 0.08 -2.51 0.00 0.00 175.55 172.32 3kr4 s VAL 190 N -2.85 2.35 0.10 -3.49 1.01 -0.31 -2.45 120.40 114.74 3kr4 s VAL 190 Ca -0.03 -0.94 -0.30 0.00 0.00 0.00 0.00 61.98 60.71 3kr4 s VAL 190 Cb 0.00 -1.90 -0.06 0.00 0.00 0.00 0.00 36.38 34.41 3kr4 s VAL 190 CO -0.05 0.56 1.19 -0.83 0.00 0.00 0.00 175.10 175.97 3kr4 s GLY 191 N 0.08 2.50 -0.02 4.51 0.00 0.11 -2.43 107.32 112.08 3kr4 s GLY 191 Ca -0.10 0.86 0.10 0.00 0.00 0.00 0.00 44.72 45.59 3kr4 s GLY 191 CO 0.06 1.96 1.24 0.00 0.00 0.00 0.00 173.10 176.36 3kr4 n GLY 193 N 0.27 -0.72 0.03 0.00 0.00 0.07 -4.54 105.19 100.31 3kr4 n GLY 193 Ca 0.11 -1.21 0.00 0.00 0.00 0.00 0.00 46.02 44.92 3kr4 n GLY 193 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 3kr4 n SER 194 N 0.67 0.96 -4.58 1.61 3.41 -1.26 -0.84 113.62 113.59 3kr4 n SER 194 Ca 0.00 -1.57 -0.36 0.00 -0.26 0.00 0.00 58.87 56.68 3kr4 n SER 194 Cb 0.00 -0.03 -0.11 0.00 -0.26 0.00 0.00 64.21 63.81 3kr4 n SER 194 CO 0.00 0.00 0.00 -0.69 -0.16 0.00 0.00 175.04 174.19 3kr4 s VAL 195 N -0.56 4.92 0.10 -3.33 1.01 -1.26 -2.66 120.40 118.62 3kr4 s VAL 195 Ca 0.01 0.03 0.22 0.00 0.00 0.00 0.00 61.98 62.24 3kr4 s VAL 195 Cb 0.01 -3.29 0.19 0.00 0.00 0.00 0.00 36.38 33.30 3kr4 s VAL 195 CO 0.00 0.35 1.76 0.00 0.00 0.00 0.00 175.10 177.21 3kr4 h ALA 196 N 7.66 0.98 -3.27 5.51 0.00 -1.94 -3.37 119.26 124.83 3kr4 h ALA 196 Ca -0.37 -0.26 -0.68 0.00 0.00 0.00 0.00 54.91 53.60 3kr4 h ALA 196 Cb 1.17 -0.05 -0.30 0.00 0.00 0.00 0.00 17.79 18.62 3kr4 h ALA 196 CO 0.63 0.36 -0.67 -0.51 0.00 0.00 0.00 179.25 179.05 3kr4 s ASP 197 N -6.28 4.91 0.25 0.00 1.11 -1.26 -4.62 116.67 110.78 3kr4 s ASP 197 Ca 0.01 -1.04 -0.30 0.00 0.18 0.00 0.00 52.55 51.41 3kr4 s ASP 197 Cb 0.10 -1.77 -0.09 0.00 1.07 0.00 0.00 42.92 42.23 3kr4 s ASP 197 CO 0.66 -0.23 1.18 -0.76 1.18 0.00 0.00 175.17 177.20 3kr4 s LEU 198 N 1.36 4.49 0.77 1.23 1.43 -1.26 -5.04 118.68 121.65 3kr4 s LEU 198 Ca -0.02 2.33 -0.12 0.00 -1.03 0.00 0.00 54.13 55.30 3kr4 s LEU 198 Cb -0.18 -3.62 0.05 0.00 0.03 0.00 0.00 46.19 42.47 3kr4 s LEU 198 CO -0.00 -0.31 1.10 -0.94 0.23 0.00 0.00 176.35 176.43 3kr4 s SER 199 N -0.37 4.79 0.32 2.29 1.04 -1.26 -4.83 113.70 115.68 3kr4 s SER 199 Ca 0.49 1.21 0.05 0.00 0.48 0.00 0.00 55.95 58.18 3kr4 s SER 199 Cb -0.34 -1.95 0.67 0.00 0.10 0.00 0.00 66.02 64.51 3kr4 s SER 199 CO 0.41 -1.77 1.87 -0.08 0.98 0.00 0.00 173.24 174.65 3kr4 h GLU 200 N -0.95 0.83 -0.32 4.02 4.22 -1.96 0.08 114.58 120.51 3kr4 h GLU 200 Ca -0.46 -0.05 -0.07 0.00 0.08 0.00 0.00 59.36 58.85 3kr4 h GLU 200 Cb 1.27 -0.19 -0.01 0.00 0.50 0.00 0.00 28.75 30.32 3kr4 h GLU 200 CO 0.61 0.55 -0.09 0.00 -2.18 0.00 0.00 179.01 177.90 3kr4 h ALA 201 N 1.56 0.44 -0.32 2.92 0.00 -1.94 -1.28 119.26 120.65 3kr4 h ALA 201 Ca 0.45 -0.30 -0.01 0.00 0.00 0.00 0.00 54.91 55.06 3kr4 h ALA 201 Cb 0.54 -0.11 -0.01 0.00 0.00 0.00 0.00 17.79 18.20 3kr4 h ALA 201 CO -0.22 0.29 0.17 -0.44 0.00 0.00 0.00 179.25 179.05 3kr4 h ASP 202 N 0.40 0.41 -0.96 0.00 3.32 -1.76 -2.39 116.42 115.44 3kr4 h ASP 202 Ca 0.08 -0.10 0.00 0.00 0.02 0.00 0.00 57.03 57.03 3kr4 h ASP 202 Cb 0.59 -0.10 -0.05 0.00 0.22 0.00 0.00 39.33 39.99 3kr4 h ASP 202 CO 0.03 0.40 0.62 -0.03 -1.72 0.00 0.00 179.24 178.54 3kr4 h MET 203 N 0.39 1.28 -0.81 3.56 4.05 -0.99 -1.26 114.93 121.15 3kr4 h MET 203 Ca 0.11 -0.09 0.06 0.00 -0.28 0.00 0.00 59.70 59.50 3kr4 h MET 203 Cb 0.09 -0.28 -0.06 0.00 -0.80 0.00 0.00 31.60 30.54 3kr4 h MET 203 CO -0.02 0.86 0.50 -0.22 0.23 0.00 0.00 176.91 178.26 3kr4 h LYS 204 N 1.31 0.88 -0.36 0.39 3.64 -0.98 -0.42 116.57 121.03 3kr4 h LYS 204 Ca 0.35 -0.05 -0.01 0.00 -1.27 0.00 0.00 60.65 59.67 3kr4 h LYS 204 Cb -0.12 -0.20 -0.02 0.00 -0.41 0.00 0.00 32.23 31.48 3kr4 h LYS 204 CO -0.07 0.58 0.19 -0.09 -2.27 0.00 0.00 179.45 177.79 3kr4 h ARG 205 N 0.90 0.50 -0.31 1.90 2.43 -0.86 0.49 114.38 119.44 3kr4 h ARG 205 Ca 0.36 -0.06 0.05 0.00 -0.81 0.00 0.00 59.98 59.51 3kr4 h ARG 205 Cb 0.18 -0.10 -0.04 0.00 -0.42 0.00 0.00 29.97 29.59 3kr4 h ARG 205 CO -0.18 0.41 0.05 0.28 -1.51 0.00 0.00 179.97 179.03 3kr4 h VAL 206 N 0.45 0.84 -0.52 0.20 2.07 -0.85 -1.97 116.25 116.47 3kr4 h VAL 206 Ca 0.13 -0.06 0.03 0.00 0.82 0.00 0.00 66.70 67.62 3kr4 h VAL 206 Cb 0.06 0.66 -0.04 0.00 -1.52 0.00 0.00 31.29 30.46 3kr4 h VAL 206 CO -0.02 0.03 0.31 0.58 0.02 0.00 0.00 177.57 178.49 3kr4 h VAL 207 N 0.16 1.04 -0.90 2.57 2.07 -0.68 -1.25 116.25 119.26 3kr4 h VAL 207 Ca 0.15 -0.21 -0.01 0.00 0.82 0.00 0.00 66.70 67.45 3kr4 h VAL 207 Cb 0.16 0.38 -0.04 0.00 -1.52 0.00 0.00 31.29 30.27 3kr4 h VAL 207 CO -0.20 0.11 0.54 -0.07 0.02 0.00 0.00 177.57 177.97 3kr4 h LEU 208 N 0.61 1.09 -0.31 2.57 3.38 -0.66 0.11 115.31 122.10 3kr4 h LEU 208 Ca 0.21 -0.07 0.06 0.00 0.09 0.00 0.00 57.88 58.17 3kr4 h LEU 208 Cb 0.04 -0.27 -0.05 0.00 0.09 0.00 0.00 40.66 40.46 3kr4 h LEU 208 CO -0.10 0.84 -0.03 0.28 0.09 0.00 0.00 178.44 179.51 3kr4 h SER 209 N 1.24 -0.20 -0.81 -0.43 0.02 -1.01 -1.40 113.55 110.97 3kr4 h SER 209 Ca 0.32 0.08 0.01 0.00 -0.84 0.00 0.00 61.79 61.36 3kr4 h SER 209 Cb -0.05 0.15 -0.04 0.00 0.14 0.00 0.00 62.40 62.61 3kr4 h SER 209 CO -0.06 -0.06 0.54 0.25 -1.14 0.00 0.00 176.83 176.35 3kr4 h LEU 210 N 0.05 0.93 -1.03 5.07 5.85 -0.40 -2.29 115.31 123.49 3kr4 h LEU 210 Ca 0.15 -0.02 -0.02 0.00 0.84 0.00 0.00 57.88 58.82 3kr4 h LEU 210 Cb 0.21 -0.23 -0.04 0.00 0.37 0.00 0.00 40.66 40.98 3kr4 h LEU 210 CO -0.28 0.67 0.38 0.58 -0.34 0.00 0.00 178.44 179.45 3kr4 h VAL 211 N 1.09 1.23 -0.28 1.05 2.07 -0.53 -1.95 116.25 118.94 3kr4 h VAL 211 Ca 0.30 -0.63 -0.03 0.00 0.82 0.00 0.00 66.70 67.16 3kr4 h VAL 211 Cb -0.13 0.25 -0.02 0.00 -1.52 0.00 0.00 31.29 29.88 3kr4 h VAL 211 CO -0.06 0.27 0.06 0.71 0.02 0.00 0.00 177.57 178.57 3kr4 h THR 212 N 1.06 1.14 0.00 2.57 1.35 -0.69 0.65 112.91 118.99 3kr4 h THR 212 Ca 0.26 -0.49 -0.11 0.00 -0.55 0.00 0.00 66.41 65.52 3kr4 h THR 212 Cb 0.08 0.86 -0.02 0.00 -1.73 0.00 0.00 68.15 67.35 3kr4 h THR 212 CO -0.04 0.17 -0.52 0.24 -0.25 0.00 0.00 175.52 175.13 3kr4 h MET 213 N 0.40 0.00 -0.32 4.72 2.07 -1.10 -3.12 114.93 117.58 3kr4 h MET 213 Ca 0.10 0.00 -0.17 0.00 -2.07 0.00 0.00 59.70 57.56 3kr4 h MET 213 Cb 0.17 0.00 -0.00 0.00 -1.87 0.00 0.00 31.60 29.89 3kr4 h MET 213 CO -0.00 0.52 -0.46 -0.07 1.07 0.00 0.00 176.91 177.97 3kr4 h LEU 214 N 0.00 0.93 -9.99 1.22 3.38 -0.52 -3.43 115.31 106.90 3kr4 h LEU 214 Ca -0.01 -0.45 -0.48 0.00 0.09 0.00 0.00 57.88 57.03 3kr4 h LEU 214 Cb 0.94 -0.26 0.02 0.00 0.09 0.00 0.00 40.66 41.46 3kr4 h LEU 214 CO 0.07 1.24 0.41 -1.00 0.09 0.00 0.00 178.44 179.25 3kr4 s HIS 215 N -4.25 3.17 -1.50 1.13 3.76 0.10 -3.56 115.29 114.15 3kr4 s HIS 215 Ca -0.10 1.62 -0.01 0.00 -0.15 0.00 0.00 55.06 56.41 3kr4 s HIS 215 Cb 0.11 -3.14 0.00 0.00 1.11 0.00 0.00 32.58 30.66 3kr4 s HIS 215 CO 0.88 -0.75 0.17 -0.25 -0.85 0.00 0.00 174.74 173.94 3kr4 n ASP 216 N -0.30 -5.38 -3.29 1.40 8.00 -1.26 -4.94 116.55 110.78 3kr4 n ASP 216 Ca 0.06 -0.09 -0.07 0.00 0.71 0.00 0.00 54.79 55.40 3kr4 n ASP 216 Cb 0.50 -4.37 -0.05 0.00 -0.02 0.00 0.00 41.12 37.17 3kr4 n ASP 216 CO 0.00 0.00 0.00 0.21 -0.39 0.00 0.00 177.20 177.02 3kr4 s ASN 217 N -2.36 0.07 -0.49 -2.24 3.84 -1.23 -5.10 114.94 107.43 3kr4 s ASN 217 Ca 0.09 -0.17 -0.27 0.00 0.21 0.00 0.00 52.86 52.72 3kr4 s ASN 217 Cb -0.04 1.25 -0.05 0.00 -0.55 0.00 0.00 41.25 41.86 3kr4 s ASN 217 CO 0.11 -0.34 2.18 -0.54 -2.79 0.00 0.00 177.10 175.72 3kr4 s LYS 218 N 2.59 2.44 -0.03 0.43 1.02 -1.26 -4.93 119.74 120.01 3kr4 s LYS 218 Ca 0.11 1.23 0.06 0.00 0.02 0.00 0.00 55.97 57.39 3kr4 s LYS 218 Cb -0.13 -4.48 -0.01 0.00 -0.52 0.00 0.00 37.83 32.69 3kr4 s LYS 218 CO -0.27 -2.90 -0.21 -0.51 -0.92 0.00 0.00 175.35 170.53 3kr4 s LEU 219 N 10.52 2.02 0.14 3.17 1.43 -1.26 -5.02 118.68 129.69 3kr4 s LEU 219 Ca 0.87 -0.40 0.18 0.00 -1.03 0.00 0.00 54.13 53.76 3kr4 s LEU 219 Cb -0.18 -1.12 -0.06 0.00 0.03 0.00 0.00 46.19 44.87 3kr4 s LEU 219 CO 0.26 0.24 0.98 0.77 0.23 0.00 0.00 176.35 178.83 3kr4 h SER 220 N 5.79 0.00 -3.82 2.29 4.64 -1.91 -3.29 113.55 117.25 3kr4 h SER 220 Ca -0.37 0.00 -0.17 0.00 -0.47 0.00 0.00 61.79 60.77 3kr4 h SER 220 Cb 1.15 0.00 -0.26 0.00 -0.31 0.00 0.00 62.40 62.98 3kr4 h SER 220 CO 0.48 0.38 -0.46 -0.75 -0.87 0.00 0.00 176.83 175.60 3kr4 s LYS 221 N -3.07 0.25 -0.02 4.77 2.20 -1.26 -0.32 119.74 122.30 3kr4 s LYS 221 Ca -0.01 0.29 0.06 0.00 -0.36 0.00 0.00 55.97 55.96 3kr4 s LYS 221 Cb 0.09 0.12 -0.02 0.00 -1.51 0.00 0.00 37.83 36.51 3kr4 s LYS 221 CO 0.79 -0.03 -0.21 -1.17 -0.36 0.00 0.00 175.35 174.38 3kr4 s LEU 222 N 0.10 2.39 -0.04 5.43 2.96 -0.70 -1.26 118.68 127.56 3kr4 s LEU 222 Ca -0.00 -0.37 0.04 0.00 -0.22 0.00 0.00 54.13 53.58 3kr4 s LEU 222 Cb -0.02 -1.44 -0.00 0.00 0.50 0.00 0.00 46.19 45.23 3kr4 s LEU 222 CO 0.00 0.32 -0.17 -0.89 -1.32 0.00 0.00 176.35 174.29 3kr4 s THR 223 N -0.71 1.43 -0.15 3.68 2.01 0.73 -1.00 115.64 121.62 3kr4 s THR 223 Ca 0.11 -0.71 0.01 0.00 0.31 0.00 0.00 61.69 61.41 3kr4 s THR 223 Cb -0.10 -1.23 0.02 0.00 0.01 0.00 0.00 72.50 71.19 3kr4 s THR 223 CO 0.01 0.41 -0.19 -0.69 -0.69 0.00 0.00 174.62 173.47 3kr4 s VAL 224 N 0.05 1.88 -0.30 3.82 1.01 0.33 -0.04 120.40 127.15 3kr4 s VAL 224 Ca -0.04 -0.84 -0.09 0.00 0.00 0.00 0.00 61.98 61.00 3kr4 s VAL 224 Cb -0.12 -1.70 -0.01 0.00 0.00 0.00 0.00 36.38 34.56 3kr4 s VAL 224 CO 0.02 0.51 0.15 -0.69 0.00 0.00 0.00 175.10 175.09 3kr4 s VAL 225 N 1.17 4.60 -0.47 2.92 1.01 -0.20 -0.40 120.40 129.01 3kr4 s VAL 225 Ca 0.00 -0.38 -0.29 0.00 0.00 0.00 0.00 61.98 61.31 3kr4 s VAL 225 Cb -0.14 -3.32 0.03 0.00 0.00 0.00 0.00 36.38 32.95 3kr4 s VAL 225 CO -0.08 0.10 1.15 -0.36 0.00 0.00 0.00 175.10 175.91 3kr4 s PHE 226 N 1.62 2.79 -0.25 5.22 0.40 -0.50 -0.74 117.98 126.52 3kr4 s PHE 226 Ca 0.05 0.71 0.11 0.00 -0.60 0.00 0.00 56.93 57.20 3kr4 s PHE 226 Cb -0.17 -4.43 0.50 0.00 0.51 0.00 0.00 43.02 39.42 3kr4 s PHE 226 CO 0.06 -1.31 1.43 0.39 0.70 0.00 0.00 175.22 176.49 3kr4 n GLU 227 N 7.86 2.04 -4.39 0.44 1.02 -0.56 -4.68 120.64 122.37 3kr4 n GLU 227 Ca 0.12 -3.07 -0.23 0.00 -0.02 0.00 0.00 57.16 53.96 3kr4 n GLU 227 Cb 0.49 -1.80 -0.11 0.00 -0.02 0.00 0.00 31.44 30.00 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 -3.13 2.10 -0.24 -3.67 -4.36 -1.23 -4.56 121.20 106.12 3kr4 s ILE 228 Ca 0.43 -2.09 -0.22 0.00 -0.26 0.00 0.00 60.65 58.51 3kr4 s ILE 228 Cb 0.38 -2.04 -0.01 0.00 1.25 0.00 0.00 42.46 42.03 3kr4 s ILE 228 CO 0.02 -0.31 0.71 0.20 0.24 0.00 0.00 174.94 175.80 3kr4 s ASN 229 N -2.93 6.71 -0.02 4.36 0.01 -1.26 -5.02 114.94 116.79 3kr4 s ASN 229 Ca 0.21 0.87 0.04 0.00 -0.71 0.00 0.00 52.86 53.27 3kr4 s ASN 229 Cb -0.06 -2.38 -0.01 0.00 0.41 0.00 0.00 41.25 39.22 3kr4 s ASN 229 CO 0.09 -0.41 -0.13 0.68 -1.51 0.00 0.00 177.10 175.83 3kr4 s VAL 230 N 2.51 1.03 1.01 1.60 -7.23 -1.26 -4.77 120.40 113.28 3kr4 s VAL 230 Ca 0.30 -0.53 -0.16 0.00 -1.81 0.00 0.00 61.98 59.79 3kr4 s VAL 230 Cb -0.16 -0.88 0.21 0.00 0.56 0.00 0.00 36.38 36.12 3kr4 s VAL 230 CO 0.09 0.30 1.22 1.51 -0.31 0.00 0.00 175.10 177.91 3kr4 s ASP 231 N -0.11 2.64 0.25 4.85 -4.77 -1.26 -4.76 116.67 113.52 3kr4 s ASP 231 Ca 0.01 0.53 -0.04 0.00 -3.30 0.00 0.00 52.55 49.75 3kr4 s ASP 231 Cb -0.07 -0.75 0.29 0.00 -1.09 0.00 0.00 42.92 41.31 3kr4 s ASP 231 CO 0.00 -3.05 1.80 0.11 0.70 0.00 0.00 175.17 174.73 3kr4 h LYS 232 N -1.85 0.98 -0.46 2.11 1.57 -1.99 0.02 116.57 116.95 3kr4 h LYS 232 Ca -0.46 -0.20 -0.13 0.00 -1.87 0.00 0.00 60.65 58.00 3kr4 h LYS 232 Cb 1.27 -0.15 -0.01 0.00 0.08 0.00 0.00 32.23 33.42 3kr4 h LYS 232 CO 0.43 0.84 -0.21 -0.91 -0.57 0.00 0.00 179.45 179.04 3kr4 h ASN 233 N 0.95 0.95 -0.38 0.86 2.35 -1.92 -1.74 115.58 116.64 3kr4 h ASN 233 Ca 0.21 -0.35 -0.15 0.00 -0.55 0.00 0.00 56.30 55.46 3kr4 h ASN 233 Cb 0.28 -0.26 -0.01 0.00 0.05 0.00 0.00 38.32 38.38 3kr4 h ASN 233 CO -0.01 1.12 -0.35 0.25 -1.65 0.00 0.00 177.43 176.79 3kr4 h LEU 234 N 0.81 0.98 -0.44 1.61 5.85 -1.73 -1.18 115.31 121.21 3kr4 h LEU 234 Ca 0.11 -0.46 0.06 0.00 0.84 0.00 0.00 57.88 58.43 3kr4 h LEU 234 Cb 0.76 -0.27 -0.05 0.00 0.37 0.00 0.00 40.66 41.47 3kr4 h LEU 234 CO 0.06 1.23 0.14 0.15 -0.34 0.00 0.00 178.44 179.68 3kr4 h PHE 235 N 0.74 0.24 -0.60 1.25 3.57 -0.91 0.61 116.94 121.84 3kr4 h PHE 235 Ca 0.06 0.02 -0.00 0.00 3.53 0.00 0.00 57.97 61.59 3kr4 h PHE 235 Cb 0.94 -0.04 -0.03 0.00 2.79 0.00 0.00 35.95 39.61 3kr4 h PHE 235 CO 0.06 0.08 0.37 -0.09 -2.23 0.00 0.00 178.31 176.50 3kr4 h ARG 236 N 0.30 0.80 -0.91 1.11 2.43 -1.15 -1.97 114.38 115.00 3kr4 h ARG 236 Ca 0.21 -0.06 0.04 0.00 -0.81 0.00 0.00 59.98 59.35 3kr4 h ARG 236 Cb 0.22 -0.17 -0.06 0.00 -0.42 0.00 0.00 29.97 29.54 3kr4 h ARG 236 CO -0.23 0.56 0.59 0.35 -1.51 0.00 0.00 179.97 179.73 3kr4 h PHE 237 N 0.81 1.10 -0.56 2.20 3.57 -0.79 0.17 116.94 123.43 3kr4 h PHE 237 Ca 0.22 0.03 0.04 0.00 3.53 0.00 0.00 57.97 61.79 3kr4 h PHE 237 Cb -0.05 -0.36 -0.05 0.00 2.79 0.00 0.00 35.95 38.29 3kr4 h PHE 237 CO -0.02 0.62 0.31 0.35 -2.23 0.00 0.00 178.31 177.33 3kr4 h PHE 238 N 1.12 0.56 -0.12 0.41 3.57 -0.27 -1.34 116.94 120.88 3kr4 h PHE 238 Ca 0.37 0.02 -0.04 0.00 3.53 0.00 0.00 57.97 61.86 3kr4 h PHE 238 Cb 0.04 -0.17 -0.00 0.00 2.79 0.00 0.00 35.95 38.61 3kr4 h PHE 238 CO -0.02 0.28 -0.06 -0.07 -2.23 0.00 0.00 178.31 176.21 3kr4 h LEU 239 N 0.59 0.27 -0.75 0.59 3.38 -0.55 -0.62 115.31 118.22 3kr4 h LEU 239 Ca 0.25 -0.42 0.04 0.00 0.09 0.00 0.00 57.88 57.83 3kr4 h LEU 239 Cb 0.13 -0.07 -0.05 0.00 0.09 0.00 0.00 40.66 40.75 3kr4 h LEU 239 CO -0.15 0.63 0.47 -0.33 0.09 0.00 0.00 178.44 179.14 3kr4 h GLU 240 N -0.09 0.87 -0.15 1.13 5.08 -0.92 0.10 114.58 120.59 3kr4 h GLU 240 Ca 0.03 -0.05 -0.22 0.00 -1.00 0.00 0.00 59.36 58.11 3kr4 h GLU 240 Cb 0.53 -0.20 0.01 0.00 0.50 0.00 0.00 28.75 29.59 3kr4 h GLU 240 CO 0.02 0.58 -0.78 1.15 -1.00 0.00 0.00 179.01 178.97 3kr4 h THR 241 N 0.90 1.28 0.09 1.13 2.02 -1.22 0.22 112.91 117.32 3kr4 h THR 241 Ca 0.31 -1.97 -0.00 0.00 0.77 0.00 0.00 66.41 65.51 3kr4 h THR 241 Cb 0.06 1.98 0.00 0.00 -1.74 0.00 0.00 68.15 68.45 3kr4 h THR 241 CO -0.13 0.63 -0.04 0.25 0.37 0.00 0.00 175.52 176.60 3kr4 h LEU 242 N 0.54 -0.10 -0.16 2.58 5.85 -0.85 -0.48 115.31 122.70 3kr4 h LEU 242 Ca -0.05 -0.00 0.02 0.00 0.84 0.00 0.00 57.88 58.69 3kr4 h LEU 242 Cb 1.41 0.03 -0.02 0.00 0.37 0.00 0.00 40.66 42.44 3kr4 h LEU 242 CO 0.16 -0.07 0.01 -0.26 -0.34 0.00 0.00 178.44 177.94 3kr4 h PHE 243 N -0.12 0.01 -0.22 1.25 0.04 -0.91 -1.60 116.94 115.38 3kr4 h PHE 243 Ca -0.01 0.01 -0.00 0.00 2.80 0.00 0.00 57.97 60.77 3kr4 h PHE 243 Cb 0.09 0.02 -0.01 0.00 2.20 0.00 0.00 35.95 38.25 3kr4 h PHE 243 CO -0.07 -0.01 0.13 -0.92 -0.60 0.00 0.00 178.31 176.84 3kr4 h TYR 244 N 0.07 0.29 -0.19 -0.55 3.20 -0.88 -2.55 116.97 116.36 3kr4 h TYR 244 Ca 0.07 0.00 -0.16 0.00 3.14 0.00 0.00 58.73 61.78 3kr4 h TYR 244 Cb 0.08 -0.10 -0.01 0.00 1.54 0.00 0.00 36.73 38.25 3kr4 h TYR 244 CO -0.15 0.22 -0.56 0.93 -1.64 0.00 0.00 178.16 176.96 3kr4 h GLU 245 N 0.27 0.57 -0.38 1.82 4.39 -1.03 -3.10 114.58 117.13 3kr4 h GLU 245 Ca 0.08 -0.37 -0.09 0.00 0.34 0.00 0.00 59.36 59.32 3kr4 h GLU 245 Cb 0.01 0.05 -0.02 0.00 -0.10 0.00 0.00 28.75 28.69 3kr4 h GLU 245 CO -0.02 0.98 -0.14 -0.92 -1.16 0.00 0.00 179.01 177.76 3kr4 h TYR 246 N 0.44 0.74 -3.29 4.33 3.20 -1.27 -3.44 116.97 117.68 3kr4 h TYR 246 Ca 0.01 -0.14 -0.53 0.00 3.14 0.00 0.00 58.73 61.21 3kr4 h TYR 246 Cb 1.12 -0.19 0.03 0.00 1.54 0.00 0.00 36.73 39.23 3kr4 h TYR 246 CO 0.05 0.78 0.68 1.41 -1.64 0.00 0.00 178.16 179.43 3kr4 s MET 247 N -4.73 4.36 -0.13 1.82 1.75 -0.97 -5.03 119.30 116.38 3kr4 s MET 247 Ca -0.08 2.07 0.01 0.00 -1.25 0.00 0.00 55.69 56.44 3kr4 s MET 247 Cb 0.14 -3.20 -0.01 0.00 2.84 0.00 0.00 34.83 34.60 3kr4 s MET 247 CO 0.81 -0.31 -0.17 0.99 -0.65 0.00 0.00 175.02 175.69 3kr4 s THR 248 N 0.35 2.60 -0.58 10.11 2.01 -1.26 -4.98 115.64 123.89 3kr4 s THR 248 Ca 0.59 -0.82 -0.24 0.00 0.31 0.00 0.00 61.69 61.53 3kr4 s THR 248 Cb -0.37 -2.06 0.05 0.00 0.01 0.00 0.00 72.50 70.12 3kr4 s THR 248 CO 0.36 0.53 0.96 -0.62 -0.69 0.00 0.00 174.62 175.17 3kr4 s ASP 249 N 0.50 6.30 -0.17 3.53 -1.08 -1.26 -4.89 116.67 119.60 3kr4 s ASP 249 Ca -0.12 -0.48 0.16 0.00 -0.52 0.00 0.00 52.55 51.59 3kr4 s ASP 249 Cb -0.16 -2.44 0.56 0.00 -1.46 0.00 0.00 42.92 39.42 3kr4 s ASP 249 CO 0.05 -1.29 1.46 -0.62 0.52 0.00 0.00 175.17 175.29 3kr4 n GLU 250 N 7.58 3.26 0.21 4.34 1.02 -1.26 -4.70 120.64 131.09 3kr4 n GLU 250 Ca 0.01 -2.82 0.07 0.00 -0.02 0.00 0.00 57.16 54.40 3kr4 n GLU 250 Cb 0.47 -1.85 0.59 0.00 -0.02 0.00 0.00 31.44 30.63 3kr4 n GLU 250 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 3kr4 h ARG 251 N 2.26 0.09 -0.03 3.49 3.08 -1.98 -2.33 114.38 118.96 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 1.45 -0.02 0.00 0.00 0.08 0.00 0.00 29.97 31.48 3kr4 h ARG 251 CO 0.24 0.07 0.00 1.19 -1.07 0.00 0.00 179.97 180.40 3kr4 n PHE 252 N -4.51 0.01 -2.54 3.04 3.01 -1.26 -4.93 117.46 110.27 3kr4 n PHE 252 Ca -0.02 -0.01 -0.38 0.00 1.01 0.00 0.00 57.45 58.06 3kr4 n PHE 252 Cb 0.10 -0.00 -0.04 0.00 -0.01 0.00 0.00 39.48 39.52 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 -1.63 4.33 0.00 -1.08 -0.14 -0.88 -4.96 119.74 115.39 3kr4 s LYS 253 Ca 0.23 1.58 0.00 0.00 -1.36 0.00 0.00 55.97 56.42 3kr4 s LYS 253 Cb 0.16 -2.75 0.00 0.00 -1.68 0.00 0.00 37.83 33.57 3kr4 s LYS 253 CO 0.25 -0.01 0.00 0.45 -0.76 0.00 0.00 175.35 175.28 3kr4 n SER 254 N 0.34 0.00 -0.00 2.83 2.88 -1.26 -4.87 113.62 113.54 3kr4 n SER 254 Ca 0.03 0.00 0.14 0.00 -1.33 0.00 0.00 58.87 57.71 3kr4 n SER 254 Cb 0.48 0.00 0.56 0.00 -0.75 0.00 0.00 64.21 64.50 3kr4 n SER 254 CO 0.00 0.00 0.00 0.35 -1.23 0.00 0.00 175.04 174.16 3kr4 n THR 255 N -2.02 0.00 -1.61 2.46 -2.24 -1.26 -4.23 114.28 105.38 3kr4 n THR 255 Ca 0.00 -0.00 0.06 0.00 -2.27 0.00 0.00 64.05 61.84 3kr4 n THR 255 Cb 0.00 -0.35 0.21 0.00 -2.10 0.00 0.00 70.33 68.08 3kr4 n THR 255 CO 0.00 0.00 0.00 -0.67 -0.57 0.00 0.00 175.07 173.83 3kr4 n ASP 256 N -1.48 1.71 -4.75 3.42 2.03 -1.26 -5.05 116.55 111.16 3kr4 n ASP 256 Ca 0.07 -3.89 -0.35 0.00 0.52 0.00 0.00 54.79 51.14 3kr4 n ASP 256 Cb 0.33 -0.53 0.04 0.00 -0.72 0.00 0.00 41.12 40.24 3kr4 n ASP 256 CO 0.00 0.00 0.00 -0.54 -1.92 0.00 0.00 177.20 174.74 3kr4 s LYS 257 N -3.21 2.90 0.00 -0.67 1.02 -1.26 -5.01 119.74 113.51 3kr4 s LYS 257 Ca 0.38 1.73 0.00 0.00 0.02 0.00 0.00 55.97 58.10 3kr4 s LYS 257 Cb 0.37 -1.93 0.00 0.00 -0.52 0.00 0.00 37.83 35.75 3kr4 s LYS 257 CO -0.07 -1.24 0.00 -1.71 -0.92 0.00 0.00 175.35 171.41 3kr4 n ASN 258 N -1.80 0.00 0.00 2.83 2.85 -1.26 -5.11 115.26 112.78 3kr4 n ASN 258 Ca 0.13 0.00 0.00 0.00 -0.11 0.00 0.00 54.58 54.60 3kr4 n ASN 258 Cb 0.50 0.00 0.00 0.00 1.24 0.00 0.00 39.78 41.52 3kr4 n ASN 258 CO 0.00 0.00 0.00 0.80 -2.11 0.00 0.00 177.26 175.95 3kr4 n MET 261 N 0.00 0.00 -4.23 1.20 1.56 -1.26 -5.23 117.12 109.16 3kr4 n MET 261 Ca 0.00 0.00 -0.30 0.00 -0.27 0.00 0.00 57.70 57.13 3kr4 n MET 261 Cb 0.00 0.00 -0.10 0.00 2.15 0.00 0.00 33.22 35.27 3kr4 n MET 261 CO 0.00 0.00 0.00 -1.21 -0.73 0.00 0.00 175.97 174.03 3kr4 s GLU 262 N -0.38 2.10 0.08 2.12 2.02 -1.26 -5.15 118.70 118.22 3kr4 s GLU 262 Ca 0.00 -1.04 0.05 0.00 0.02 0.00 0.00 54.97 54.00 3kr4 s GLU 262 Cb 0.00 -2.29 -0.04 0.00 0.10 0.00 0.00 34.13 31.90 3kr4 s GLU 262 CO 0.00 0.50 -0.05 0.71 0.02 0.00 0.00 175.26 176.45 3kr4 s TYR 263 N -1.22 2.89 0.61 1.61 2.02 -1.26 -4.84 117.35 117.15 3kr4 s TYR 263 Ca 0.21 -0.07 -0.19 0.00 -0.37 0.00 0.00 57.07 56.65 3kr4 s TYR 263 Cb -0.11 -1.52 -0.03 0.00 -0.40 0.00 0.00 41.96 39.90 3kr4 s TYR 263 CO 0.14 0.44 1.26 0.44 -1.57 0.00 0.00 175.55 176.26 3kr4 n ILE 264 N 0.82 4.40 0.25 2.71 -5.35 -1.24 -4.85 119.36 116.11 3kr4 n ILE 264 Ca -0.13 -0.50 0.11 0.00 -0.27 0.00 0.00 62.75 61.96 3kr4 n ILE 264 Cb 0.52 -1.49 -0.11 0.00 -1.74 0.00 0.00 39.64 36.82 3kr4 n ILE 264 CO 0.00 0.00 0.00 0.29 -1.76 0.00 0.00 176.55 175.08 3kr4 n LYS 265 N -1.47 0.49 -4.16 6.28 5.02 0.57 -4.65 118.16 120.24 3kr4 n LYS 265 Ca 0.14 -0.10 -0.16 0.00 -2.02 0.00 0.00 58.31 56.17 3kr4 n LYS 265 Cb 0.47 -1.57 -0.14 0.00 -0.02 0.00 0.00 35.03 33.77 3kr4 n LYS 265 CO 0.00 0.00 0.00 -1.01 -0.52 0.00 0.00 177.40 175.87 3kr4 s HIS 266 N -3.37 0.49 -0.17 2.13 3.76 -0.95 -1.16 115.29 116.03 3kr4 s HIS 266 Ca -0.03 -0.11 -0.00 0.00 -0.15 0.00 0.00 55.06 54.77 3kr4 s HIS 266 Cb 0.14 -0.31 0.04 0.00 1.11 0.00 0.00 32.58 33.56 3kr4 s HIS 266 CO 0.87 -0.01 -0.06 -1.17 -0.85 0.00 0.00 174.74 173.52 3kr4 s LEU 267 N -0.20 1.67 -0.08 0.89 2.96 0.48 -1.72 118.68 122.68 3kr4 s LEU 267 Ca 0.01 -0.66 -0.05 0.00 -0.22 0.00 0.00 54.13 53.22 3kr4 s LEU 267 Cb -0.02 -0.96 -0.04 0.00 0.50 0.00 0.00 46.19 45.66 3kr4 s LEU 267 CO -0.00 -0.17 0.14 -0.83 -1.32 0.00 0.00 176.35 174.17 3kr4 s GLY 268 N 1.60 2.14 -0.09 7.98 0.00 -0.17 -0.93 107.32 117.85 3kr4 s GLY 268 Ca 0.01 -0.70 0.01 0.00 0.00 0.00 0.00 44.72 44.04 3kr4 s GLY 268 CO -0.08 -0.50 -0.10 0.14 0.00 0.00 0.00 173.10 172.56 3kr4 s VAL 269 N -1.13 1.11 -0.20 1.40 1.01 0.12 -0.51 120.40 122.20 3kr4 s VAL 269 Ca 0.19 -0.41 -0.06 0.00 0.00 0.00 0.00 61.98 61.71 3kr4 s VAL 269 Cb -0.12 -1.06 -0.03 0.00 0.00 0.00 0.00 36.38 35.17 3kr4 s VAL 269 CO 0.09 0.36 0.02 -0.31 0.00 0.00 0.00 175.10 175.27 3kr4 s TYR 270 N 1.12 3.09 0.02 5.22 1.51 0.46 -0.04 117.35 128.73 3kr4 s TYR 270 Ca -0.06 -0.29 -0.12 0.00 -1.01 0.00 0.00 57.07 55.59 3kr4 s TYR 270 Cb -0.14 -2.09 0.01 0.00 -0.11 0.00 0.00 41.96 39.63 3kr4 s TYR 270 CO -0.02 -0.13 0.26 -1.50 -1.11 0.00 0.00 175.55 173.05 3kr4 s ILE 271 N 0.84 0.08 0.51 2.71 2.07 -0.48 -1.40 121.20 125.53 3kr4 s ILE 271 Ca 0.02 -0.68 -0.21 0.00 -1.41 0.00 0.00 60.65 58.36 3kr4 s ILE 271 Cb -0.14 -0.78 -0.06 0.00 0.13 0.00 0.00 42.46 41.61 3kr4 s ILE 271 CO 0.02 -0.38 1.16 0.20 -1.91 0.00 0.00 174.94 174.04 3kr4 s ASN 272 N -1.78 5.85 -1.36 4.50 0.01 -1.26 -1.60 114.94 119.30 3kr4 s ASN 272 Ca -0.09 2.28 -0.06 0.00 -0.71 0.00 0.00 52.86 54.29 3kr4 s ASN 272 Cb -0.03 -2.60 0.00 0.00 0.41 0.00 0.00 41.25 39.04 3kr4 s ASN 272 CO -0.01 -1.13 0.46 0.59 -1.51 0.00 0.00 177.10 175.50 3kr4 n ASN 273 N -0.95 -1.26 -0.25 -1.22 3.02 -1.26 -4.87 115.26 108.48 3kr4 n ASN 273 Ca 0.10 -1.05 0.02 0.00 -0.03 0.00 0.00 54.58 53.62 3kr4 n ASN 273 Cb 0.49 -2.92 0.25 0.00 -0.61 0.00 0.00 39.78 36.98 3kr4 n ASN 273 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 3kr4 h ALA 274 N 0.88 1.49 -0.63 5.41 0.00 -1.85 -2.24 119.26 122.32 3kr4 h ALA 274 Ca -0.64 -0.04 0.14 0.00 0.00 0.00 0.00 54.91 54.36 3kr4 h ALA 274 Cb 1.38 -0.29 -0.04 0.00 0.00 0.00 0.00 17.79 18.84 3kr4 h ALA 274 CO 0.60 0.44 0.43 -0.44 0.00 0.00 0.00 179.25 180.28 3kr4 h ASP 275 N 1.02 0.22 1.28 0.00 3.45 -1.92 0.12 116.42 120.59 3kr4 h ASP 275 Ca 0.32 0.01 0.00 0.00 0.43 0.00 0.00 57.03 57.79 3kr4 h ASP 275 Cb 0.01 -0.03 0.00 0.00 -0.56 0.00 0.00 39.33 38.74 3kr4 h ASP 275 CO -0.09 0.12 0.00 0.71 -1.57 0.00 0.00 179.24 178.41 3kr4 h THR 276 N 0.24 0.00 0.00 0.35 1.35 -1.77 -3.25 112.91 109.83 3kr4 h THR 276 Ca 0.30 -0.50 0.00 0.00 -0.55 0.00 0.00 66.41 65.66 3kr4 h THR 276 Cb 0.85 1.42 0.00 0.00 -1.73 0.00 0.00 68.15 68.69 3kr4 h THR 276 CO -0.06 0.00 -1.85 -1.22 -0.25 0.00 0.00 175.52 172.14 3kr4 n TYR 277 N -2.51 0.00 -0.32 4.73 4.01 0.37 -4.58 117.16 118.86 3kr4 n TYR 277 Ca 0.04 0.00 0.10 0.00 -0.16 0.00 0.00 57.90 57.88 3kr4 n TYR 277 Cb 0.37 -0.43 0.27 0.00 -0.31 0.00 0.00 39.34 39.25 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 0.63 0.00 -0.72 1.57 -1.47 0.14 116.57 116.71 3kr4 h LYS 278 Ca 0.00 -0.04 0.00 0.00 -1.87 0.00 0.00 60.65 58.74 3kr4 h LYS 278 Cb 0.91 -0.14 0.00 0.00 0.08 0.00 0.00 32.23 33.07 3kr4 h LYS 278 CO 0.00 0.42 0.00 0.93 -0.57 0.00 0.00 179.45 180.23 3kr4 h GLU 279 N 0.65 0.00 0.00 3.15 5.08 -1.81 -2.17 114.58 119.48 3kr4 h GLU 279 Ca 0.52 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.88 3kr4 h GLU 279 Cb 0.80 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.05 3kr4 h GLU 279 CO -0.39 0.00 0.00 0.39 -1.00 0.00 0.00 179.01 178.01 3kr4 n GLU 280 N -2.49 0.23 -0.02 2.33 -0.58 0.04 -3.93 120.64 116.22 3kr4 n GLU 280 Ca 0.00 0.33 -0.13 0.00 -0.42 0.00 0.00 57.16 56.94 3kr4 n GLU 280 Cb 0.17 -1.85 -0.10 0.00 -0.57 0.00 0.00 31.44 29.09 3kr4 n GLU 280 CO 0.00 0.00 0.00 0.28 -0.48 0.00 0.00 177.13 176.93 3kr4 h VAL 281 N 0.00 1.42 -0.11 2.62 2.07 -1.51 -0.05 116.25 120.70 3kr4 h VAL 281 Ca 0.00 -1.42 -0.16 0.00 0.82 0.00 0.00 66.70 65.94 3kr4 h VAL 281 Cb 0.54 2.36 -0.01 0.00 -1.52 0.00 0.00 31.29 32.66 3kr4 h VAL 281 CO 0.00 0.36 -0.62 -0.33 0.02 0.00 0.00 177.57 177.00 3kr4 h GLU 282 N -0.65 0.38 -0.44 1.57 4.39 -1.76 -1.73 114.58 116.33 3kr4 h GLU 282 Ca -0.00 -0.27 0.06 0.00 0.34 0.00 0.00 59.36 59.49 3kr4 h GLU 282 Cb 0.61 0.04 -0.05 0.00 -0.10 0.00 0.00 28.75 29.25 3kr4 h GLU 282 CO 0.00 0.88 0.13 -0.22 -1.16 0.00 0.00 179.01 178.65 3kr4 h LYS 283 N 0.28 0.27 -0.65 2.33 3.64 -1.67 -0.39 116.57 120.38 3kr4 h LYS 283 Ca -0.01 -0.02 -0.02 0.00 -1.27 0.00 0.00 60.65 59.33 3kr4 h LYS 283 Cb 1.16 -0.06 -0.03 0.00 -0.41 0.00 0.00 32.23 32.89 3kr4 h LYS 283 CO 0.11 0.18 0.32 0.00 -2.27 0.00 0.00 179.45 177.78 3kr4 h ALA 284 N 1.31 1.34 -0.32 5.00 0.00 -0.59 -0.22 119.26 125.78 3kr4 h ALA 284 Ca 0.21 -0.13 -0.12 0.00 0.00 0.00 0.00 54.91 54.87 3kr4 h ALA 284 Cb 0.23 -0.26 -0.01 0.00 0.00 0.00 0.00 17.79 17.75 3kr4 h ALA 284 CO -0.24 0.52 -0.31 -0.09 0.00 0.00 0.00 179.25 179.13 3kr4 h ARG 285 N 0.91 0.68 -0.03 0.00 2.43 -0.74 0.86 114.38 118.49 3kr4 h ARG 285 Ca 0.23 -0.30 -0.01 0.00 -0.81 0.00 0.00 59.98 59.09 3kr4 h ARG 285 Cb 0.08 -0.02 -0.00 0.00 -0.42 0.00 0.00 29.97 29.62 3kr4 h ARG 285 CO -0.03 0.90 -0.01 0.28 -1.51 0.00 0.00 179.97 179.60 3kr4 h VAL 286 N 0.58 1.29 -0.50 0.20 2.07 -0.46 -2.44 116.25 116.99 3kr4 h VAL 286 Ca 0.07 -0.87 0.05 0.00 0.82 0.00 0.00 66.70 66.77 3kr4 h VAL 286 Cb 0.81 1.83 -0.05 0.00 -1.52 0.00 0.00 31.29 32.36 3kr4 h VAL 286 CO 0.07 0.23 0.23 1.88 0.02 0.00 0.00 177.57 180.00 3kr4 h TYR 287 N -0.30 0.41 -0.34 1.57 -1.99 -1.01 -0.88 116.97 114.43 3kr4 h TYR 287 Ca 0.01 0.02 0.07 0.00 2.00 0.00 0.00 58.73 60.83 3kr4 h TYR 287 Cb 0.38 -0.11 -0.07 0.00 2.00 0.00 0.00 36.73 38.93 3kr4 h TYR 287 CO 0.05 0.18 -0.14 -0.92 -0.00 0.00 0.00 178.16 177.33 3kr4 h TYR 288 N 0.44 -0.33 -0.46 4.88 3.20 -0.85 -1.76 116.97 122.09 3kr4 h TYR 288 Ca 0.23 0.04 -0.13 0.00 3.14 0.00 0.00 58.73 62.00 3kr4 h TYR 288 Cb 0.17 0.20 -0.01 0.00 1.54 0.00 0.00 36.73 38.63 3kr4 h TYR 288 CO -0.12 -0.21 -0.23 0.35 -1.64 0.00 0.00 178.16 176.30 3kr4 h PHE 289 N -0.08 1.13 -0.82 -3.82 3.57 -0.85 0.12 116.94 116.19 3kr4 h PHE 289 Ca 0.17 -0.28 0.15 0.00 3.53 0.00 0.00 57.97 61.53 3kr4 h PHE 289 Cb 0.33 -0.26 -0.09 0.00 2.79 0.00 0.00 35.95 38.72 3kr4 h PHE 289 CO -0.36 1.11 0.40 0.78 -2.23 0.00 0.00 178.31 178.01 3kr4 h GLY 290 N 0.83 1.32 1.43 2.40 0.00 -1.07 0.42 103.07 108.40 3kr4 h GLY 290 Ca 0.10 -0.22 -0.24 0.00 0.00 0.00 0.00 47.33 46.97 3kr4 h GLY 290 CO 0.07 -0.05 -0.98 -0.91 0.00 0.00 0.00 176.54 174.67 3kr4 h THR 291 N 0.57 1.36 -0.08 4.70 1.35 -0.85 -2.00 112.91 117.96 3kr4 h THR 291 Ca 0.45 -2.38 -0.14 0.00 -0.55 0.00 0.00 66.41 63.79 3kr4 h THR 291 Cb 0.65 2.41 -0.01 0.00 -1.73 0.00 0.00 68.15 69.46 3kr4 h THR 291 CO -0.37 0.72 -0.57 0.22 -0.25 0.00 0.00 175.52 175.27 3kr4 h TYR 292 N 0.29 0.33 0.15 4.73 3.20 -0.25 -0.21 116.97 125.21 3kr4 h TYR 292 Ca -0.10 -0.12 -0.01 0.00 3.14 0.00 0.00 58.73 61.65 3kr4 h TYR 292 Cb 1.62 -0.06 0.00 0.00 1.54 0.00 0.00 36.73 39.83 3kr4 h TYR 292 CO 0.07 0.77 -0.07 -0.92 -1.64 0.00 0.00 178.16 176.37 3kr4 h TYR 293 N 0.20 -0.19 -0.69 -3.82 3.20 -0.17 0.03 116.97 115.53 3kr4 h TYR 293 Ca -0.00 -0.00 0.10 0.00 3.14 0.00 0.00 58.73 61.96 3kr4 h TYR 293 Cb 1.06 0.06 -0.07 0.00 1.54 0.00 0.00 36.73 39.32 3kr4 h TYR 293 CO 0.02 -0.01 0.32 0.00 -1.64 0.00 0.00 178.16 176.84 3kr4 h ALA 294 N 0.50 0.93 -0.90 1.82 0.00 -1.20 -2.29 119.26 118.12 3kr4 h ALA 294 Ca -0.02 0.07 -0.01 0.00 0.00 0.00 0.00 54.91 54.94 3kr4 h ALA 294 Cb 0.26 -0.01 -0.04 0.00 0.00 0.00 0.00 17.79 18.00 3kr4 h ALA 294 CO 0.03 -0.10 0.51 1.03 0.00 0.00 0.00 179.25 180.72 3kr4 h SER 295 N 0.54 1.12 -0.84 0.00 0.87 -0.77 -0.21 113.55 114.25 3kr4 h SER 295 Ca 0.34 -0.09 -0.01 0.00 -1.23 0.00 0.00 61.79 60.80 3kr4 h SER 295 Cb 0.39 -0.28 -0.04 0.00 -0.44 0.00 0.00 62.40 62.03 3kr4 h SER 295 CO -0.29 0.88 0.48 1.56 -0.53 0.00 0.00 176.83 178.93 3kr4 h GLN 296 N 1.26 1.17 -0.19 2.24 4.20 -0.45 0.11 115.11 123.45 3kr4 h GLN 296 Ca 0.32 -0.13 -0.07 0.00 0.06 0.00 0.00 58.65 58.84 3kr4 h GLN 296 Cb 0.00 -0.24 -0.00 0.00 0.30 0.00 0.00 27.48 27.54 3kr4 h GLN 296 CO -0.05 0.85 -0.15 -0.07 -0.67 0.00 0.00 178.83 178.74 3kr4 h LEU 297 N 1.18 0.46 0.02 1.46 3.38 -0.99 -1.91 115.31 118.92 3kr4 h LEU 297 Ca 0.30 -0.45 -0.00 0.00 0.09 0.00 0.00 57.88 57.82 3kr4 h LEU 297 Cb 0.01 -0.13 0.00 0.00 0.09 0.00 0.00 40.66 40.63 3kr4 h LEU 297 CO -0.05 0.82 -0.01 0.40 0.09 0.00 0.00 178.44 179.69 3kr4 h ILE 298 N 0.11 1.07 0.00 1.22 2.04 -0.85 -3.00 117.51 118.10 3kr4 h ILE 298 Ca 0.04 -0.26 -0.04 0.00 1.00 0.00 0.00 64.86 65.60 3kr4 h ILE 298 Cb 0.67 1.25 -0.01 0.00 -0.74 0.00 0.00 36.82 37.99 3kr4 h ILE 298 CO 0.04 0.07 -0.18 0.00 0.00 0.00 0.00 178.15 178.08 3kr4 h ALA 299 N 0.85 1.28 -2.50 1.87 0.00 -0.83 -3.41 119.26 116.52 3kr4 h ALA 299 Ca -0.00 -0.16 -0.53 0.00 0.00 0.00 0.00 54.91 54.22 3kr4 h ALA 299 Cb 0.13 -0.03 0.04 0.00 0.00 0.00 0.00 17.79 17.93 3kr4 h ALA 299 CO 0.00 0.22 1.13 0.00 0.00 0.00 0.00 179.25 180.61 3kr4 s ALA 300 N -4.14 3.76 0.86 0.00 0.00 -0.72 -4.96 121.76 116.57 3kr4 s ALA 300 Ca -0.02 1.46 -0.11 0.00 0.00 0.00 0.00 51.96 53.29 3kr4 s ALA 300 Cb 0.13 -3.78 0.11 0.00 0.00 0.00 0.00 23.12 19.58 3kr4 s ALA 300 CO 0.62 -1.26 1.10 -2.14 0.00 0.00 0.00 175.76 174.07 3kr4 s PRO 301 N 2.88 1.53 0.45 0.00 0.02 -1.26 -4.59 135.00 134.03 3kr4 s PRO 301 Ca 0.82 1.11 0.31 0.00 0.02 0.00 0.00 61.00 63.25 3kr4 s PRO 301 Cb -0.46 -1.82 1.32 0.00 0.02 0.00 0.00 34.50 33.56 3kr4 s PRO 301 CO 0.37 -2.14 1.91 0.77 -0.33 0.00 0.00 177.00 177.59 3kr4 h SER 302 N -1.49 0.00 0.23 2.53 0.02 -1.80 0.25 113.55 113.29 3kr4 h SER 302 Ca -0.46 0.00 -0.17 0.00 -0.84 0.00 0.00 61.79 60.32 3kr4 h SER 302 Cb 1.26 0.00 -0.01 0.00 0.14 0.00 0.00 62.40 63.79 3kr4 h SER 302 CO 0.51 0.00 -0.67 -0.55 -1.14 0.00 0.00 176.83 174.98 3kr4 h ASN 303 N 0.00 0.47 0.06 3.07 -1.07 -1.93 -3.32 115.58 112.85 3kr4 h ASN 303 Ca 0.00 -0.29 -0.11 0.00 0.07 0.00 0.00 56.30 55.98 3kr4 h ASN 303 Cb 0.40 -0.14 0.01 0.00 -2.07 0.00 0.00 38.32 36.53 3kr4 h ASN 303 CO 0.00 1.00 -0.46 1.88 0.07 0.00 0.00 177.43 179.92 3kr4 h TYR 304 N 0.29 0.34 -3.53 4.14 0.05 -1.38 -3.42 116.97 113.45 3kr4 h TYR 304 Ca -0.02 -0.23 -0.73 0.00 0.05 0.00 0.00 58.73 57.80 3kr4 h TYR 304 Cb 1.22 -0.02 -0.31 0.00 1.01 0.00 0.00 36.73 38.63 3kr4 h TYR 304 CO 0.04 1.14 -0.27 0.00 -1.05 0.00 0.00 178.16 178.02 3kr4 s ASN 306 N 1.68 3.70 0.40 0.00 2.20 -1.26 -4.35 114.94 117.32 3kr4 s ASN 306 Ca 0.13 -1.57 0.08 0.00 -0.94 0.00 0.00 52.86 50.56 3kr4 s ASN 306 Cb -0.20 0.27 0.86 0.00 -2.00 0.00 0.00 41.25 40.18 3kr4 s ASN 306 CO -0.04 -0.76 2.03 -0.65 -2.94 0.00 0.00 177.10 174.75 3kr4 h PRO 307 N 1.58 0.56 -0.00 3.55 0.11 -1.86 -0.35 132.00 135.59 3kr4 h PRO 307 Ca -0.42 -0.03 -0.00 0.00 0.11 0.00 0.00 66.00 65.65 3kr4 h PRO 307 Cb 1.29 -0.13 -0.00 0.00 0.11 0.00 0.00 31.00 32.27 3kr4 h PRO 307 CO 0.72 0.37 -0.00 0.28 -0.21 0.00 0.00 178.00 179.16 3kr4 h VAL 308 N 0.58 1.42 -0.12 3.15 2.07 -1.94 -2.66 116.25 118.75 3kr4 h VAL 308 Ca 0.19 -1.24 -0.12 0.00 0.82 0.00 0.00 66.70 66.35 3kr4 h VAL 308 Cb 0.06 2.27 -0.01 0.00 -1.52 0.00 0.00 31.29 32.09 3kr4 h VAL 308 CO -0.05 0.32 -0.44 0.77 0.02 0.00 0.00 177.57 178.20 3kr4 h SER 309 N -0.53 0.31 -0.27 0.57 4.64 -1.79 -0.93 113.55 115.56 3kr4 h SER 309 Ca 0.00 -0.14 -0.12 0.00 -0.47 0.00 0.00 61.79 61.06 3kr4 h SER 309 Cb 0.53 -0.09 -0.00 0.00 -0.31 0.00 0.00 62.40 62.53 3kr4 h SER 309 CO 0.00 0.71 -0.30 0.25 -0.87 0.00 0.00 176.83 176.62 3kr4 h LEU 310 N 0.24 0.74 -0.78 5.97 6.46 -1.17 0.53 115.31 127.30 3kr4 h LEU 310 Ca 0.02 -0.48 -0.10 0.00 -0.12 0.00 0.00 57.88 57.19 3kr4 h LEU 310 Cb 0.87 -0.21 -0.02 0.00 -0.73 0.00 0.00 40.66 40.58 3kr4 h LEU 310 CO 0.07 1.07 -0.20 0.77 -0.62 0.00 0.00 178.44 179.53 3kr4 h SER 311 N 0.42 0.71 -0.34 1.25 4.64 -1.40 -0.57 113.55 118.26 3kr4 h SER 311 Ca 0.04 -0.24 -0.00 0.00 -0.47 0.00 0.00 61.79 61.11 3kr4 h SER 311 Cb 0.88 -0.19 -0.02 0.00 -0.31 0.00 0.00 62.40 62.76 3kr4 h SER 311 CO 0.07 0.90 0.20 0.78 -0.87 0.00 0.00 176.83 177.92 3kr4 h ASN 312 N 0.62 0.42 -1.00 4.97 2.35 -1.00 0.40 115.58 122.34 3kr4 h ASN 312 Ca 0.09 -0.06 0.05 0.00 -0.55 0.00 0.00 56.30 55.83 3kr4 h ASN 312 Cb 0.68 -0.11 -0.06 0.00 0.05 0.00 0.00 38.32 38.88 3kr4 h ASN 312 CO 0.05 0.36 0.65 0.00 -1.65 0.00 0.00 177.43 176.84 3kr4 h ALA 313 N 1.07 1.38 -0.52 -0.83 0.00 -0.69 -1.51 119.26 118.16 3kr4 h ALA 313 Ca 0.12 -0.04 -0.00 0.00 0.00 0.00 0.00 54.91 54.99 3kr4 h ALA 313 Cb 0.03 -0.33 -0.03 0.00 0.00 0.00 0.00 17.79 17.46 3kr4 h ALA 313 CO -0.02 0.50 0.31 0.00 0.00 0.00 0.00 179.25 180.04 3kr4 h ALA 314 N 1.44 0.67 -0.45 0.00 0.00 -0.35 -1.00 119.26 119.56 3kr4 h ALA 314 Ca 0.41 -0.07 0.07 0.00 0.00 0.00 0.00 54.91 55.33 3kr4 h ALA 314 Cb 0.08 -0.21 -0.06 0.00 0.00 0.00 0.00 17.79 17.60 3kr4 h ALA 314 CO -0.15 0.16 0.08 0.28 0.00 0.00 0.00 179.25 179.62 3kr4 h VAL 315 N 0.70 0.75 -0.79 0.00 2.07 -0.34 -0.93 116.25 117.71 3kr4 h VAL 315 Ca 0.19 -0.07 -0.05 0.00 0.82 0.00 0.00 66.70 67.58 3kr4 h VAL 315 Cb -0.00 0.52 -0.03 0.00 -1.52 0.00 0.00 31.29 30.25 3kr4 h VAL 315 CO -0.03 0.04 0.30 -0.08 0.02 0.00 0.00 177.57 177.81 3kr4 h GLU 316 N 0.21 1.19 -0.34 1.57 4.81 -0.96 -1.18 114.58 119.88 3kr4 h GLU 316 Ca 0.22 -0.23 -0.02 0.00 -0.13 0.00 0.00 59.36 59.21 3kr4 h GLU 316 Cb 0.28 -0.19 -0.02 0.00 0.63 0.00 0.00 28.75 29.46 3kr4 h GLU 316 CO -0.30 0.97 0.16 1.25 -0.73 0.00 0.00 179.01 180.36 3kr4 h LEU 317 N 1.15 0.46 -0.93 1.64 5.85 -0.77 -1.46 115.31 121.25 3kr4 h LEU 317 Ca 0.26 -0.14 -0.03 0.00 0.84 0.00 0.00 57.88 58.81 3kr4 h LEU 317 Cb 0.24 -0.12 -0.04 0.00 0.37 0.00 0.00 40.66 41.11 3kr4 h LEU 317 CO -0.02 0.47 0.42 0.00 -0.34 0.00 0.00 178.44 178.98 3kr4 h ALA 318 N 1.01 1.17 -0.85 1.25 0.00 -0.76 -1.68 119.26 119.39 3kr4 h ALA 318 Ca 0.12 -0.15 -0.00 0.00 0.00 0.00 0.00 54.91 54.88 3kr4 h ALA 318 Cb 0.14 -0.33 -0.04 0.00 0.00 0.00 0.00 17.79 17.56 3kr4 h ALA 318 CO -0.01 0.64 0.52 1.96 0.00 0.00 0.00 179.25 182.36 3kr4 h GLN 319 N 1.18 1.16 -0.25 0.00 4.20 -0.97 0.11 115.11 120.54 3kr4 h GLN 319 Ca 0.29 -0.10 -0.08 0.00 0.06 0.00 0.00 58.65 58.82 3kr4 h GLN 319 Cb 0.08 -0.24 -0.01 0.00 0.30 0.00 0.00 27.48 27.60 3kr4 h GLN 319 CO -0.04 0.81 -0.18 0.87 -0.67 0.00 0.00 178.83 179.62 3kr4 h LYS 320 N 1.17 0.44 -0.24 1.46 1.57 -0.79 -3.22 116.57 116.96 3kr4 h LYS 320 Ca 0.31 -0.14 0.00 0.00 -1.87 0.00 0.00 60.65 58.95 3kr4 h LYS 320 Cb -0.05 -0.04 0.00 0.00 0.08 0.00 0.00 32.23 32.21 3kr4 h LYS 320 CO -0.06 0.61 0.00 1.28 -0.57 0.00 0.00 179.45 180.71 3kr4 n LEU 321 N -4.18 3.00 -3.70 2.94 4.77 -0.67 -4.98 117.00 114.18 3kr4 n LEU 321 Ca 0.00 -1.37 -0.27 0.00 -0.03 0.00 0.00 56.01 54.34 3kr4 n LEU 321 Cb 0.35 -0.15 0.05 0.00 -2.33 0.00 0.00 43.42 41.34 3kr4 n LEU 321 CO 0.41 0.62 0.17 0.59 -1.33 0.00 0.00 177.39 177.84 3kr4 n ASN 322 N 1.17 -5.64 -4.90 -1.43 3.02 0.26 -4.94 115.26 102.80 3kr4 n ASN 322 Ca 0.15 -0.63 -0.29 0.00 -0.03 0.00 0.00 54.58 53.78 3kr4 n ASN 322 Cb 0.52 -4.47 -0.04 0.00 -0.61 0.00 0.00 39.78 35.18 3kr4 n ASN 322 CO 0.00 0.00 0.00 -0.76 -2.62 0.00 0.00 177.26 173.88 3kr4 s LEU 323 N -7.25 4.10 0.53 3.41 1.43 -0.47 -5.01 118.68 115.42 3kr4 s LEU 323 Ca 0.61 0.70 -0.18 0.00 -1.03 0.00 0.00 54.13 54.23 3kr4 s LEU 323 Cb -0.29 -3.50 -0.07 0.00 0.03 0.00 0.00 46.19 42.37 3kr4 s LEU 323 CO 0.75 -0.15 1.02 -1.61 0.23 0.00 0.00 176.35 176.59 3kr4 s GLU 324 N -3.37 3.72 -0.03 1.70 2.02 -0.71 -4.62 118.70 117.42 3kr4 s GLU 324 Ca 0.44 1.16 -0.15 0.00 0.02 0.00 0.00 54.97 56.43 3kr4 s GLU 324 Cb -0.11 -2.09 0.03 0.00 0.10 0.00 0.00 34.13 32.05 3kr4 s GLU 324 CO 0.28 -0.47 0.33 1.52 0.02 0.00 0.00 175.26 176.94 3kr4 s TYR 325 N -2.36 -0.23 -0.04 1.61 -0.85 -1.26 -0.98 117.35 113.24 3kr4 s TYR 325 Ca 0.63 0.39 -0.01 0.00 -0.52 0.00 0.00 57.07 57.56 3kr4 s TYR 325 Cb -0.13 0.12 0.03 0.00 0.38 0.00 0.00 41.96 42.35 3kr4 s TYR 325 CO 0.28 -0.37 0.08 0.21 -1.52 0.00 0.00 175.55 174.23 3kr4 s LYS 326 N -1.13 0.03 -0.28 -3.49 2.20 0.02 -5.01 119.74 112.09 3kr4 s LYS 326 Ca -0.12 0.24 -0.07 0.00 -0.36 0.00 0.00 55.97 55.67 3kr4 s LYS 326 Cb -0.05 -0.17 0.00 0.00 -1.51 0.00 0.00 37.83 36.10 3kr4 s LYS 326 CO 0.04 -0.14 0.07 0.42 -0.36 0.00 0.00 175.35 175.38 3kr4 s ILE 327 N 0.94 3.99 -0.07 5.43 -1.09 -1.26 -1.31 121.20 127.82 3kr4 s ILE 327 Ca -0.08 -0.57 -0.25 0.00 -2.23 0.00 0.00 60.65 57.52 3kr4 s ILE 327 Cb -0.10 -3.00 -0.03 0.00 -1.58 0.00 0.00 42.46 37.75 3kr4 s ILE 327 CO -0.04 0.16 0.78 -0.76 -1.23 0.00 0.00 174.94 173.85 3kr4 s LEU 328 N 1.52 4.30 0.00 2.97 1.02 -0.25 -4.89 118.68 123.35 3kr4 s LEU 328 Ca 0.04 1.27 0.03 0.00 0.02 0.00 0.00 54.13 55.48 3kr4 s LEU 328 Cb -0.16 -3.20 0.13 0.00 0.02 0.00 0.00 46.19 42.97 3kr4 s LEU 328 CO 0.02 -0.20 0.91 0.61 0.02 0.00 0.00 176.35 177.71 3kr4 n GLY 329 N 3.14 1.05 0.14 -3.19 0.00 -1.26 -1.31 105.19 103.77 3kr4 n GLY 329 Ca 0.01 -2.09 -0.07 0.00 0.00 0.00 0.00 46.02 43.88 3kr4 n GLY 329 CO 0.00 0.00 0.00 -2.08 0.00 0.00 0.00 173.32 171.24 3kr4 h VAL 330 N -0.39 0.86 -0.73 1.61 2.07 -1.97 -0.38 116.25 117.32 3kr4 h VAL 330 Ca -0.30 -0.07 0.01 0.00 0.82 0.00 0.00 66.70 67.16 3kr4 h VAL 330 Cb 1.19 0.65 -0.04 0.00 -1.52 0.00 0.00 31.29 31.57 3kr4 h VAL 330 CO 0.35 0.04 0.48 0.50 0.02 0.00 0.00 177.57 178.96 3kr4 h LYS 331 N 0.19 0.96 -0.43 1.57 3.64 -1.96 0.26 116.57 120.81 3kr4 h LYS 331 Ca 0.15 -0.06 -0.10 0.00 -1.27 0.00 0.00 60.65 59.37 3kr4 h LYS 331 Cb 0.15 -0.22 -0.02 0.00 -0.41 0.00 0.00 32.23 31.74 3kr4 h LYS 331 CO -0.18 0.64 -0.15 1.49 -2.27 0.00 0.00 179.45 178.97 3kr4 h GLU 332 N 0.99 0.80 -0.62 1.90 4.81 -1.81 -2.09 114.58 118.55 3kr4 h GLU 332 Ca 0.27 -0.29 -0.04 0.00 -0.13 0.00 0.00 59.36 59.17 3kr4 h GLU 332 Cb -0.11 -0.05 -0.03 0.00 0.63 0.00 0.00 28.75 29.19 3kr4 h GLU 332 CO -0.06 0.90 0.21 -0.07 -0.73 0.00 0.00 179.01 179.26 3kr4 h LEU 333 N 0.71 0.86 -0.42 1.64 3.38 -0.08 -1.15 115.31 120.25 3kr4 h LEU 333 Ca 0.11 -0.14 -0.04 0.00 0.09 0.00 0.00 57.88 57.91 3kr4 h LEU 333 Cb 0.65 -0.22 -0.02 0.00 0.09 0.00 0.00 40.66 41.16 3kr4 h LEU 333 CO 0.05 0.80 0.12 -0.33 0.09 0.00 0.00 178.44 179.17 3kr4 h GLU 334 N 0.91 0.65 -0.85 1.13 5.08 -0.41 -1.87 114.58 119.23 3kr4 h GLU 334 Ca 0.21 -0.14 0.05 0.00 -1.00 0.00 0.00 59.36 58.47 3kr4 h GLU 334 Cb 0.24 -0.09 -0.05 0.00 0.50 0.00 0.00 28.75 29.35 3kr4 h GLU 334 CO -0.01 0.65 0.56 1.49 -1.00 0.00 0.00 179.01 180.69 3kr4 h GLU 335 N 0.53 0.99 -0.00 2.33 4.57 -1.07 0.31 114.58 122.23 3kr4 h GLU 335 Ca 0.13 -0.06 0.00 0.00 -1.18 0.00 0.00 59.36 58.25 3kr4 h GLU 335 Cb 0.27 -0.22 0.00 0.00 -0.16 0.00 0.00 28.75 28.64 3kr4 h GLU 335 CO -0.00 0.65 -0.02 1.28 -1.18 0.00 0.00 179.01 179.74 3kr4 n LEU 336 N -4.46 0.33 -2.39 1.64 4.77 -0.46 -4.92 117.00 111.50 3kr4 n LEU 336 Ca 0.12 -0.05 -0.18 0.00 -0.03 0.00 0.00 56.01 55.87 3kr4 n LEU 336 Cb 0.14 -0.06 0.03 0.00 -2.33 0.00 0.00 43.42 41.20 3kr4 n LEU 336 CO 0.34 0.06 -0.01 0.29 -1.33 0.00 0.00 177.39 176.74 3kr4 n LYS 337 N -0.83 -3.78 -1.52 3.23 5.02 0.10 -4.70 118.16 115.67 3kr4 n LYS 337 Ca 0.20 0.72 -0.40 0.00 -2.02 0.00 0.00 58.31 56.81 3kr4 n LYS 337 Cb 0.19 -5.17 -0.02 0.00 -0.02 0.00 0.00 35.03 30.01 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 -3.30 3.52 0.14 1.97 2.81 -0.77 -2.32 117.12 119.17 3kr4 n MET 338 Ca -0.09 -2.46 0.00 0.00 -1.81 0.00 0.00 57.70 53.33 3kr4 n MET 338 Cb 0.60 -2.93 0.28 0.00 -0.71 0.00 0.00 33.22 30.45 3kr4 n MET 338 CO 0.00 0.00 0.00 0.78 1.51 0.00 0.00 175.97 178.26 3kr4 h GLY 339 N 7.80 0.11 0.50 3.03 0.00 -1.75 0.20 103.07 112.97 3kr4 h GLY 339 Ca 0.76 -0.10 -0.00 0.00 0.00 0.00 0.00 47.33 47.98 3kr4 h GLY 339 CO 1.79 0.09 -0.03 0.00 0.00 0.00 0.00 176.54 178.39 3kr4 h ALA 340 N 1.50 -0.10 -0.27 3.60 0.00 -1.84 -1.80 119.26 120.35 3kr4 h ALA 340 Ca 0.01 -0.23 0.01 0.00 0.00 0.00 0.00 54.91 54.70 3kr4 h ALA 340 Cb 0.77 0.04 -0.02 0.00 0.00 0.00 0.00 17.79 18.58 3kr4 h ALA 340 CO 0.06 -0.31 0.15 -0.92 0.00 0.00 0.00 179.25 178.23 3kr4 h TYR 341 N -0.59 0.28 -0.47 0.00 3.20 -1.63 -2.96 116.97 114.79 3kr4 h TYR 341 Ca -0.01 0.01 -0.02 0.00 3.14 0.00 0.00 58.73 61.85 3kr4 h TYR 341 Cb 0.50 -0.08 -0.02 0.00 1.54 0.00 0.00 36.73 38.66 3kr4 h TYR 341 CO 0.08 0.16 0.21 -0.07 -1.64 0.00 0.00 178.16 176.90 3kr4 h LEU 342 N 0.31 0.59 -0.60 2.82 3.38 -0.98 -2.99 115.31 117.84 3kr4 h LEU 342 Ca 0.11 -0.06 -0.02 0.00 0.09 0.00 0.00 57.88 58.00 3kr4 h LEU 342 Cb 0.01 -0.15 -0.03 0.00 0.09 0.00 0.00 40.66 40.59 3kr4 h LEU 342 CO -0.06 0.52 0.28 0.28 0.09 0.00 0.00 178.44 179.55 3kr4 h SER 343 N 0.66 0.79 -0.84 -0.43 0.02 -1.16 -2.39 113.55 110.21 3kr4 h SER 343 Ca 0.16 -0.14 0.08 0.00 -0.84 0.00 0.00 61.79 61.06 3kr4 h SER 343 Cb 0.10 -0.20 -0.07 0.00 0.14 0.00 0.00 62.40 62.36 3kr4 h SER 343 CO -0.02 0.71 0.50 0.58 -1.14 0.00 0.00 176.83 177.46 3kr4 h VAL 344 N 0.82 0.97 0.00 2.27 2.07 -1.43 -2.57 116.25 118.38 3kr4 h VAL 344 Ca 0.21 -0.30 0.00 0.00 0.82 0.00 0.00 66.70 67.43 3kr4 h VAL 344 Cb 0.13 0.02 0.00 0.00 -1.52 0.00 0.00 31.29 29.92 3kr4 h VAL 344 CO -0.02 0.16 0.00 0.61 0.02 0.00 0.00 177.57 178.34 3kr4 n GLY 345 N -1.32 -1.36 0.35 2.17 0.00 -0.93 -4.22 105.19 99.87 3kr4 n GLY 345 Ca 0.13 -0.12 0.04 0.00 0.00 0.00 0.00 46.02 46.08 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 0.79 0.00 1.61 1.57 -1.05 -1.52 116.57 117.97 3kr4 h LYS 346 Ca 0.00 -0.05 0.00 0.00 -1.87 0.00 0.00 60.65 58.73 3kr4 h LYS 346 Cb 0.38 -0.18 0.00 0.00 0.08 0.00 0.00 32.23 32.51 3kr4 h LYS 346 CO 0.00 0.53 0.00 0.41 -0.57 0.00 0.00 179.45 179.82 3kr4 n GLY 347 N -1.44 -1.14 3.87 3.86 0.00 -1.25 -4.46 105.19 104.63 3kr4 n GLY 347 Ca 0.09 -0.09 -0.34 0.00 0.00 0.00 0.00 46.02 45.67 3kr4 n GLY 347 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 3kr4 s SER 348 N -2.75 6.66 0.17 1.61 0.15 -0.57 -4.57 113.70 114.39 3kr4 s SER 348 Ca 0.17 0.83 0.24 0.00 0.70 0.00 0.00 55.95 57.90 3kr4 s SER 348 Cb 0.15 -2.19 0.91 0.00 -1.71 0.00 0.00 66.02 63.18 3kr4 s SER 348 CO 0.37 0.13 1.74 1.15 1.20 0.00 0.00 173.24 177.84 3kr4 n MET 349 N 0.75 0.17 -3.34 5.44 0.00 -1.26 -4.70 117.12 114.19 3kr4 n MET 349 Ca -0.06 0.26 -0.39 0.00 0.00 0.00 0.00 57.70 57.50 3kr4 n MET 349 Cb 0.52 -1.75 -0.08 0.00 0.00 0.00 0.00 33.22 31.91 3kr4 n MET 349 CO 0.00 0.00 0.00 0.71 0.00 0.00 0.00 175.97 176.68 3kr4 s TYR 350 N -3.15 3.31 0.47 3.17 1.51 -1.26 -4.90 117.35 116.50 3kr4 s TYR 350 Ca 0.09 0.57 -0.25 0.00 -1.01 0.00 0.00 57.07 56.47 3kr4 s TYR 350 Cb 0.12 -2.60 -0.08 0.00 -0.11 0.00 0.00 41.96 39.29 3kr4 s TYR 350 CO 0.48 -0.15 1.40 -2.30 -1.11 0.00 0.00 175.55 173.87 3kr4 n PRO 351 N 5.01 2.10 -1.69 -1.71 -0.02 -1.26 -4.78 135.00 132.65 3kr4 n PRO 351 Ca -0.07 0.75 -0.43 0.00 -2.02 0.00 0.00 63.50 61.73 3kr4 n PRO 351 Cb 0.51 -2.59 -0.01 0.00 -0.02 0.00 0.00 33.50 31.39 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 -0.29 2.83 -3.87 2.55 4.13 -1.26 -4.47 115.26 114.88 3kr4 n ASN 352 Ca 0.06 1.18 -0.25 0.00 1.68 0.00 0.00 54.58 57.26 3kr4 n ASN 352 Cb 0.42 -1.47 -0.17 0.00 -1.54 0.00 0.00 39.78 37.01 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 -1.35 1.23 -0.31 3.52 -0.14 -1.05 -4.09 119.74 117.54 3kr4 s LYS 353 Ca 0.60 -0.15 -0.14 0.00 -1.36 0.00 0.00 55.97 54.91 3kr4 s LYS 353 Cb -0.59 -1.35 -0.03 0.00 -1.68 0.00 0.00 37.83 34.18 3kr4 s LYS 353 CO 0.58 -0.25 0.33 0.12 -0.76 0.00 0.00 175.35 175.37 3kr4 s PHE 354 N 1.67 3.22 -0.10 3.18 2.19 -0.43 -1.87 117.98 125.84 3kr4 s PHE 354 Ca 0.03 0.13 -0.21 0.00 0.33 0.00 0.00 56.93 57.22 3kr4 s PHE 354 Cb -0.13 -2.58 -0.04 0.00 -1.31 0.00 0.00 43.02 38.96 3kr4 s PHE 354 CO -0.06 -0.32 0.58 0.42 1.83 0.00 0.00 175.22 177.67 3kr4 s ILE 355 N 1.98 5.12 -0.30 3.12 1.01 0.35 -1.09 121.20 131.40 3kr4 s ILE 355 Ca 0.12 1.17 -0.02 0.00 0.00 0.00 0.00 60.65 61.93 3kr4 s ILE 355 Cb -0.16 -3.92 0.10 0.00 0.01 0.00 0.00 42.46 38.49 3kr4 s ILE 355 CO 0.11 0.28 0.10 -2.28 0.00 0.00 0.00 174.94 173.15 3kr4 s HIS 356 N 0.76 1.41 0.09 3.97 2.46 -0.43 -1.28 115.29 122.27 3kr4 s HIS 356 Ca 0.31 -1.52 0.02 0.00 0.47 0.00 0.00 55.06 54.34 3kr4 s HIS 356 Cb -0.16 -1.52 -0.04 0.00 -0.13 0.00 0.00 32.58 30.73 3kr4 s HIS 356 CO 0.14 -0.85 0.18 -0.51 -2.47 0.00 0.00 174.74 171.23 3kr4 s LEU 357 N 1.72 4.17 -0.03 8.88 1.02 -0.00 -0.80 118.68 133.64 3kr4 s LEU 357 Ca 0.09 0.15 0.00 0.00 0.02 0.00 0.00 54.13 54.39 3kr4 s LEU 357 Cb -0.17 -2.79 0.03 0.00 0.02 0.00 0.00 46.19 43.28 3kr4 s LEU 357 CO -0.26 0.14 0.01 -0.89 0.02 0.00 0.00 176.35 175.37 3kr4 s THR 358 N -1.54 0.17 -0.13 5.49 2.01 -0.15 -0.35 115.64 121.13 3kr4 s THR 358 Ca 0.33 0.12 -0.04 0.00 0.31 0.00 0.00 61.69 62.41 3kr4 s THR 358 Cb -0.12 -0.29 -0.03 0.00 0.01 0.00 0.00 72.50 72.07 3kr4 s THR 358 CO 0.26 0.16 0.02 -0.47 -0.69 0.00 0.00 174.62 173.90 3kr4 s TYR 359 N 1.22 3.18 -0.07 4.92 5.04 -0.21 -1.73 117.35 129.69 3kr4 s TYR 359 Ca -0.07 0.06 -0.00 0.00 -2.44 0.00 0.00 57.07 54.62 3kr4 s TYR 359 Cb -0.13 -1.92 0.02 0.00 0.35 0.00 0.00 41.96 40.28 3kr4 s TYR 359 CO -0.02 0.27 -0.04 0.21 -1.34 0.00 0.00 175.55 174.63 3kr4 s LYS 360 N -0.23 1.01 0.53 4.97 2.20 -1.26 -0.99 119.74 125.97 3kr4 s LYS 360 Ca 0.06 -0.10 -0.21 0.00 -0.36 0.00 0.00 55.97 55.36 3kr4 s LYS 360 Cb -0.12 -1.13 -0.05 0.00 -1.51 0.00 0.00 37.83 35.01 3kr4 s LYS 360 CO 0.02 -0.20 1.26 -1.12 -0.36 0.00 0.00 175.35 174.95 3kr4 s SER 361 N 1.46 5.55 0.40 1.43 0.01 -0.28 -4.93 113.70 117.33 3kr4 s SER 361 Ca -0.02 2.52 0.20 0.00 1.31 0.00 0.00 55.95 59.96 3kr4 s SER 361 Cb -0.13 -2.62 0.77 0.00 0.21 0.00 0.00 66.02 64.25 3kr4 s SER 361 CO -0.04 -1.36 1.78 0.07 0.41 0.00 0.00 173.24 174.10 3kr4 h LYS 362 N 1.52 0.00 0.00 12.44 -0.00 -1.91 -3.46 116.57 125.17 3kr4 h LYS 362 Ca -0.50 0.00 0.00 0.00 -0.00 0.00 0.00 60.65 60.15 3kr4 h LYS 362 Cb 1.28 0.00 0.00 0.00 -0.00 0.00 0.00 32.23 33.51 3kr4 h LYS 362 CO 0.58 0.33 0.00 0.41 -0.00 0.00 0.00 179.45 180.77 3kr4 n GLY 363 N 0.11 -0.27 3.67 0.07 0.00 -1.26 -4.98 105.19 102.53 3kr4 n GLY 363 Ca -0.00 -1.51 -0.43 0.00 0.00 0.00 0.00 46.02 44.08 3kr4 n GLY 363 CO 0.00 0.00 0.00 0.51 0.00 0.00 0.00 173.32 173.83 3kr4 s ASP 364 N -1.11 7.05 -0.03 1.61 1.47 -1.26 -4.90 116.67 119.50 3kr4 s ASP 364 Ca 0.00 1.57 -0.30 0.00 1.18 0.00 0.00 52.55 55.00 3kr4 s ASP 364 Cb 0.00 -2.54 -0.04 0.00 -0.34 0.00 0.00 42.92 39.99 3kr4 s ASP 364 CO 0.00 -0.67 1.34 -0.69 0.68 0.00 0.00 175.17 175.83 3kr4 s VAL 365 N 3.05 3.92 -0.42 2.11 1.01 -1.26 -4.22 120.40 124.58 3kr4 s VAL 365 Ca 0.50 1.26 0.11 0.00 0.00 0.00 0.00 61.98 63.85 3kr4 s VAL 365 Cb -0.19 -3.81 -0.13 0.00 0.00 0.00 0.00 36.38 32.25 3kr4 s VAL 365 CO 0.13 -0.02 0.43 0.29 0.00 0.00 0.00 175.10 175.92 3kr4 n LYS 366 N 5.52 2.75 -3.75 2.72 5.02 0.97 -4.95 118.16 126.45 3kr4 n LYS 366 Ca 0.13 -0.02 -0.12 0.00 -2.02 0.00 0.00 58.31 56.27 3kr4 n LYS 366 Cb 0.44 -1.07 -0.11 0.00 -0.02 0.00 0.00 35.03 34.27 3kr4 n LYS 366 CO 0.00 0.00 0.00 0.21 -0.52 0.00 0.00 177.40 177.09 3kr4 s LYS 367 N -2.19 0.34 -0.06 1.97 2.47 -1.00 -5.04 119.74 116.24 3kr4 s LYS 367 Ca 0.03 0.51 0.05 0.00 -1.56 0.00 0.00 55.97 55.00 3kr4 s LYS 367 Cb 0.08 0.08 -0.01 0.00 -1.46 0.00 0.00 37.83 36.53 3kr4 s LYS 367 CO 0.46 -0.09 -0.23 0.15 0.16 0.00 0.00 175.35 175.80 3kr4 s LYS 368 N 0.59 2.42 -0.02 4.03 1.02 -1.26 -1.41 119.74 125.11 3kr4 s LYS 368 Ca -0.03 -0.83 0.01 0.00 0.02 0.00 0.00 55.97 55.13 3kr4 s LYS 368 Cb -0.05 -2.03 0.02 0.00 -0.52 0.00 0.00 37.83 35.25 3kr4 s LYS 368 CO -0.04 0.33 -0.02 0.42 -0.92 0.00 0.00 175.35 175.13 3kr4 s ILE 369 N -0.06 0.25 -0.18 2.17 1.01 -0.10 -0.72 121.20 123.57 3kr4 s ILE 369 Ca -0.05 -0.02 -0.04 0.00 0.00 0.00 0.00 60.65 60.54 3kr4 s ILE 369 Cb -0.14 -0.29 -0.02 0.00 0.01 0.00 0.00 42.46 42.02 3kr4 s ILE 369 CO 0.04 0.13 -0.03 0.00 0.00 0.00 0.00 174.94 175.07 3kr4 s ALA 370 N 0.60 2.94 -0.26 9.38 0.00 -0.37 0.06 121.76 134.10 3kr4 s ALA 370 Ca -0.06 -0.96 -0.07 0.00 0.00 0.00 0.00 51.96 50.87 3kr4 s ALA 370 Cb -0.09 -1.63 -0.02 0.00 0.00 0.00 0.00 23.12 21.38 3kr4 s ALA 370 CO -0.01 -0.04 0.07 -0.51 0.00 0.00 0.00 175.76 175.27 3kr4 s LEU 371 N 0.81 3.52 -0.19 0.00 1.43 -0.24 -0.76 118.68 123.24 3kr4 s LEU 371 Ca -0.01 -0.33 -0.02 0.00 -1.03 0.00 0.00 54.13 52.73 3kr4 s LEU 371 Cb -0.14 -1.91 -0.01 0.00 0.03 0.00 0.00 46.19 44.16 3kr4 s LEU 371 CO 0.02 -0.07 -0.09 -0.69 0.23 0.00 0.00 176.35 175.75 3kr4 s VAL 372 N 1.58 3.13 -0.05 -1.59 1.01 0.06 -0.31 120.40 124.23 3kr4 s VAL 372 Ca 0.06 -0.59 0.04 0.00 0.00 0.00 0.00 61.98 61.49 3kr4 s VAL 372 Cb -0.16 -2.39 -0.02 0.00 0.00 0.00 0.00 36.38 33.82 3kr4 s VAL 372 CO 0.03 0.47 -0.17 -0.83 0.00 0.00 0.00 175.10 174.59 3kr4 s GLY 373 N 1.14 1.46 0.09 4.51 0.00 -0.59 -0.13 107.32 113.80 3kr4 s GLY 373 Ca 0.01 -1.00 -0.31 0.00 0.00 0.00 0.00 44.72 43.42 3kr4 s GLY 373 CO -0.02 -0.71 1.35 1.25 0.00 0.00 0.00 173.10 174.97 3kr4 s LYS 374 N -0.52 4.34 -0.48 2.90 2.20 -0.78 -4.16 119.74 123.23 3kr4 s LYS 374 Ca 0.07 2.00 0.07 0.00 -0.36 0.00 0.00 55.97 57.75 3kr4 s LYS 374 Cb -0.11 -3.31 0.38 0.00 -1.51 0.00 0.00 37.83 33.28 3kr4 s LYS 374 CO 0.01 -0.42 0.98 0.41 -0.36 0.00 0.00 175.35 175.98 3kr4 n GLY 375 N 3.46 5.18 3.56 5.54 0.00 -1.26 -1.90 105.19 119.77 3kr4 n GLY 375 Ca 0.11 -2.53 -0.42 0.00 0.00 0.00 0.00 46.02 43.18 3kr4 n GLY 375 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 3kr4 s ILE 376 N -4.52 4.93 -0.20 -0.61 -1.09 -0.99 -1.88 121.20 116.84 3kr4 s ILE 376 Ca 0.46 0.41 0.21 0.00 -2.23 0.00 0.00 60.65 59.50 3kr4 s ILE 376 Cb 0.35 -4.05 0.23 0.00 -1.58 0.00 0.00 42.46 37.41 3kr4 s ILE 376 CO -0.14 -0.32 1.62 0.71 -1.23 0.00 0.00 174.94 175.59 3kr4 h THR 377 N 5.68 0.40 -2.36 2.92 1.35 -1.51 0.23 112.91 119.63 3kr4 h THR 377 Ca -0.27 -1.41 -0.06 0.00 -0.55 0.00 0.00 66.41 64.12 3kr4 h THR 377 Cb 1.11 2.07 -0.24 0.00 -1.73 0.00 0.00 68.15 69.36 3kr4 h THR 377 CO 0.82 0.21 -0.15 0.12 -0.25 0.00 0.00 175.52 176.27 3kr4 s PHE 378 N -3.23 -0.81 -0.55 4.73 5.36 -1.26 -4.34 117.98 117.88 3kr4 s PHE 378 Ca 0.04 1.67 0.00 0.00 -0.96 0.00 0.00 56.93 57.68 3kr4 s PHE 378 Cb 0.07 0.43 0.14 0.00 -0.34 0.00 0.00 43.02 43.32 3kr4 s PHE 378 CO 0.68 -0.42 0.33 0.34 -1.46 0.00 0.00 175.22 174.69 3kr4 s ASP 379 N 1.47 4.85 0.27 6.13 2.15 -1.21 -0.95 116.67 129.38 3kr4 s ASP 379 Ca -0.09 -2.82 0.25 0.00 0.43 0.00 0.00 52.55 50.32 3kr4 s ASP 379 Cb -0.07 -1.75 0.91 0.00 -0.30 0.00 0.00 42.92 41.71 3kr4 s ASP 379 CO -0.15 -0.33 1.75 0.77 -0.17 0.00 0.00 175.17 177.04 3kr4 h SER 380 N 6.93 0.00 0.00 -0.34 4.64 -1.69 -3.46 113.55 119.63 3kr4 h SER 380 Ca -0.05 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.27 3kr4 h SER 380 Cb 0.94 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.03 3kr4 h SER 380 CO 0.69 0.00 0.00 0.61 -0.87 0.00 0.00 176.83 177.26 3kr4 n GLY 381 N 0.56 3.06 7.00 -0.77 0.00 -1.26 -0.98 105.19 112.81 3kr4 n GLY 381 Ca 0.03 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.05 3kr4 n GLY 381 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3kr4 n GLY 382 N -2.00 0.32 0.34 -0.02 0.00 -1.26 -2.09 105.19 100.48 3kr4 n GLY 382 Ca 0.00 -0.86 0.15 0.00 0.00 0.00 0.00 46.02 45.30 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 0.14 0.00 1.61 0.05 -1.82 0.53 116.97 117.48 3kr4 h TYR 383 Ca 0.00 0.00 -0.53 0.00 0.05 0.00 0.00 58.73 58.25 3kr4 h TYR 383 Cb 0.00 -0.05 0.02 0.00 1.01 0.00 0.00 36.73 37.71 3kr4 h TYR 383 CO 0.00 0.07 3.16 0.09 -1.05 0.00 0.00 178.16 180.43 3kr4 n ASN 384 N -4.45 7.11 -4.61 3.88 4.13 -1.22 -4.99 115.26 115.11 3kr4 n ASN 384 Ca 0.07 -2.46 -0.48 0.00 1.68 0.00 0.00 54.58 53.38 3kr4 n ASN 384 Cb 0.41 -1.37 -0.04 0.00 -1.54 0.00 0.00 39.78 37.24 3kr4 n ASN 384 CO 0.00 0.00 0.00 -0.11 0.28 0.00 0.00 177.26 177.43 3kr4 n LEU 385 N 3.75 2.11 -4.57 3.41 7.94 0.18 -4.51 117.00 125.30 3kr4 n LEU 385 Ca 0.64 1.13 -0.18 0.00 -1.11 0.00 0.00 56.01 56.49 3kr4 n LEU 385 Cb 0.23 -1.29 -0.08 0.00 0.53 0.00 0.00 43.42 42.81 3kr4 n LEU 385 CO 0.76 -0.95 1.23 -0.54 -1.11 0.00 0.00 177.39 176.78 3kr4 s LYS 386 N -0.13 1.72 -0.00 1.96 1.02 -0.15 -4.51 119.74 119.65 3kr4 s LYS 386 Ca 0.74 -0.20 0.00 0.00 0.02 0.00 0.00 55.97 56.53 3kr4 s LYS 386 Cb -0.80 -4.96 -0.00 0.00 -0.52 0.00 0.00 37.83 31.54 3kr4 s LYS 386 CO 0.49 -4.61 0.01 0.00 -0.92 0.00 0.00 175.35 170.33 3kr4 n ALA 387 N 17.73 2.04 -1.77 5.17 0.00 -1.26 -4.66 120.51 137.75 3kr4 n ALA 387 Ca 0.44 -0.01 -0.39 0.00 0.00 0.00 0.00 53.44 53.48 3kr4 n ALA 387 Cb 0.46 -0.01 -0.03 0.00 0.00 0.00 0.00 19.45 19.86 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 -1.16 3.27 0.17 0.00 0.00 -1.26 -4.93 121.76 117.84 3kr4 s ALA 388 Ca 0.00 0.91 -0.34 0.00 0.00 0.00 0.00 51.96 52.53 3kr4 s ALA 388 Cb 0.00 -3.34 -0.14 0.00 0.00 0.00 0.00 23.12 19.64 3kr4 s ALA 388 CO 0.01 -0.32 1.50 -2.30 0.00 0.00 0.00 175.76 174.65 3kr4 n PRO 389 N 0.56 1.98 -0.15 0.00 -0.02 -1.26 -1.19 135.00 134.91 3kr4 n PRO 389 Ca 0.02 0.71 0.00 0.00 -2.02 0.00 0.00 63.50 62.21 3kr4 n PRO 389 Cb 0.46 -2.44 0.00 0.00 -0.02 0.00 0.00 33.50 31.50 3kr4 n PRO 389 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3kr4 n GLY 390 N 3.01 0.84 0.11 -1.23 0.00 -1.26 -4.95 105.19 101.71 3kr4 n GLY 390 Ca 0.16 0.00 0.12 0.00 0.00 0.00 0.00 46.02 46.30 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 0.66 -3.45 1.61 3.41 -0.34 -4.91 113.62 110.60 3kr4 n SER 391 Ca 0.00 0.63 -0.25 0.00 -0.26 0.00 0.00 58.87 58.99 3kr4 n SER 391 Cb 0.00 -0.78 0.04 0.00 -0.26 0.00 0.00 64.21 63.21 3kr4 n SER 391 CO 0.00 0.00 0.00 0.23 -0.16 0.00 0.00 175.04 175.11 3kr4 n MET 392 N -2.19 -5.88 -0.01 4.33 2.81 -1.26 -4.85 117.12 110.07 3kr4 n MET 392 Ca 0.03 0.76 0.23 0.00 -1.81 0.00 0.00 57.70 56.91 3kr4 n MET 392 Cb 0.28 -5.68 0.72 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 -1.93 0.47 0.00 2.02 2.10 -1.91 0.60 117.51 118.86 3kr4 h ILE 393 Ca -0.54 0.00 0.00 0.00 1.08 0.00 0.00 64.86 65.40 3kr4 h ILE 393 Cb 1.36 0.62 0.00 0.00 -1.09 0.00 0.00 36.82 37.71 3kr4 h ILE 393 CO 0.59 0.00 0.00 -2.24 -1.08 0.00 0.00 178.15 175.42 3kr4 h ASP 394 N 0.00 0.00 0.08 2.19 2.03 -1.96 -2.68 116.42 116.08 3kr4 h ASP 394 Ca 0.28 0.00 0.00 0.00 -0.73 0.00 0.00 57.03 56.58 3kr4 h ASP 394 Cb 1.29 0.00 0.00 0.00 -0.83 0.00 0.00 39.33 39.79 3kr4 h ASP 394 CO -0.00 0.00 -0.21 -0.11 -1.03 0.00 0.00 179.24 177.89 3kr4 n LEU 395 N -2.43 1.67 0.00 0.15 7.94 0.20 -4.63 117.00 119.91 3kr4 n LEU 395 Ca 0.03 -0.55 0.11 0.00 -1.11 0.00 0.00 56.01 54.50 3kr4 n LEU 395 Cb 0.31 -0.05 0.62 0.00 0.53 0.00 0.00 43.42 44.84 3kr4 n LEU 395 CO 0.24 0.30 0.88 0.23 -1.11 0.00 0.00 177.39 177.93 3kr4 n MET 396 N -0.00 0.48 0.33 1.96 2.81 -1.01 -1.02 117.12 120.66 3kr4 n MET 396 Ca 0.13 0.04 0.16 0.00 -1.81 0.00 0.00 57.70 56.23 3kr4 n MET 396 Cb 0.42 -1.50 0.87 0.00 -0.71 0.00 0.00 33.22 32.29 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 -2.56 116.57 114.25 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 0.13 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 31.46 3kr4 h LYS 397 CO 0.00 0.00 0.00 1.97 -2.00 0.00 0.00 179.45 179.42 3kr4 n PHE 398 N -2.88 0.08 1.57 0.07 -0.00 -0.19 -4.10 117.46 112.02 3kr4 n PHE 398 Ca -0.02 -0.04 0.13 0.00 -0.00 0.00 0.00 57.45 57.52 3kr4 n PHE 398 Cb 0.32 0.00 0.75 0.00 -0.00 0.00 0.00 39.48 40.55 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 -0.33 0.00 -1.63 5.98 2.03 -0.97 -1.75 116.55 119.88 3kr4 n ASP 399 Ca 0.15 -0.74 -0.00 0.00 0.52 0.00 0.00 54.79 54.72 3kr4 n ASP 399 Cb 0.18 -0.03 0.30 0.00 -0.72 0.00 0.00 41.12 40.85 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 -1.03 3.52 0.19 -0.67 0.00 0.07 -2.35 117.12 116.85 3kr4 n MET 400 Ca 0.19 -3.06 0.05 0.00 0.00 0.00 0.00 57.70 54.88 3kr4 n MET 400 Cb 0.10 -2.10 0.50 0.00 0.00 0.00 0.00 33.22 31.72 3kr4 n MET 400 CO 0.00 0.00 0.00 0.77 0.00 0.00 0.00 175.97 176.74 3kr4 h SER 401 N 2.49 0.10 0.01 3.17 0.02 -1.50 -0.35 113.55 117.49 3kr4 h SER 401 Ca 0.16 -0.01 -0.00 0.00 -0.84 0.00 0.00 61.79 61.09 3kr4 h SER 401 Cb 2.00 -0.03 0.00 0.00 0.14 0.00 0.00 62.40 64.52 3kr4 h SER 401 CO 0.54 0.21 -0.01 1.23 -1.14 0.00 0.00 176.83 177.67 3kr4 h GLY 402 N 0.48 -0.01 0.78 -3.77 0.00 -1.76 -0.61 103.07 98.17 3kr4 h GLY 402 Ca 0.02 0.01 0.04 0.00 0.00 0.00 0.00 47.33 47.40 3kr4 h GLY 402 CO 0.01 -0.01 0.36 0.00 0.00 0.00 0.00 176.54 176.90 3kr4 h ALA 404 N 1.29 0.93 -0.76 0.00 0.00 -0.83 -0.81 119.26 119.09 3kr4 h ALA 404 Ca 0.26 -0.03 -0.02 0.00 0.00 0.00 0.00 54.91 55.12 3kr4 h ALA 404 Cb 0.09 -0.24 -0.04 0.00 0.00 0.00 0.00 17.79 17.61 3kr4 h ALA 404 CO -0.14 0.25 0.39 0.00 0.00 0.00 0.00 179.25 179.75 3kr4 h ALA 405 N 1.30 1.26 -0.39 0.00 0.00 -0.80 0.19 119.26 120.81 3kr4 h ALA 405 Ca 0.28 -0.13 -0.12 0.00 0.00 0.00 0.00 54.91 54.94 3kr4 h ALA 405 Cb -0.00 -0.30 -0.01 0.00 0.00 0.00 0.00 17.79 17.47 3kr4 h ALA 405 CO -0.10 0.58 -0.22 0.28 0.00 0.00 0.00 179.25 179.79 3kr4 h VAL 406 N 1.06 1.28 -0.50 0.00 2.07 -0.91 0.32 116.25 119.57 3kr4 h VAL 406 Ca 0.27 -1.36 -0.12 0.00 0.82 0.00 0.00 66.70 66.30 3kr4 h VAL 406 Cb 0.06 1.31 -0.02 0.00 -1.52 0.00 0.00 31.29 31.13 3kr4 h VAL 406 CO -0.04 0.46 -0.16 -0.07 0.02 0.00 0.00 177.57 177.77 3kr4 h LEU 407 N 0.65 0.99 -0.80 2.57 3.38 -0.95 -0.41 115.31 120.75 3kr4 h LEU 407 Ca 0.08 -0.35 -0.02 0.00 0.09 0.00 0.00 57.88 57.68 3kr4 h LEU 407 Cb 0.78 -0.27 -0.04 0.00 0.09 0.00 0.00 40.66 41.22 3kr4 h LEU 407 CO 0.06 1.13 0.41 1.23 0.09 0.00 0.00 178.44 181.36 3kr4 h GLY 408 N 0.92 1.22 0.69 0.83 0.00 -0.52 -0.98 103.07 105.23 3kr4 h GLY 408 Ca 0.12 -0.58 0.06 0.00 0.00 0.00 0.00 47.33 46.93 3kr4 h GLY 408 CO 0.06 0.56 0.42 0.00 0.00 0.00 0.00 176.54 177.58 3kr4 h ALA 410 N 1.37 1.22 -0.30 0.00 0.00 -0.26 -0.39 119.26 120.91 3kr4 h ALA 410 Ca 0.32 -0.06 0.04 0.00 0.00 0.00 0.00 54.91 55.21 3kr4 h ALA 410 Cb 0.19 -0.38 -0.04 0.00 0.00 0.00 0.00 17.79 17.56 3kr4 h ALA 410 CO -0.18 0.60 0.06 -0.92 0.00 0.00 0.00 179.25 178.81 3kr4 h TYR 411 N 1.29 0.10 -0.35 0.00 3.20 -0.78 -0.03 116.97 120.40 3kr4 h TYR 411 Ca 0.35 0.02 -0.08 0.00 3.14 0.00 0.00 58.73 62.16 3kr4 h TYR 411 Cb -0.13 -0.00 -0.01 0.00 1.54 0.00 0.00 36.73 38.12 3kr4 h TYR 411 CO -0.00 0.02 -0.08 0.00 -1.64 0.00 0.00 178.16 176.46 3kr4 h VAL 413 N 0.46 1.31 -0.21 0.00 2.07 -1.07 0.91 116.25 119.72 3kr4 h VAL 413 Ca 0.09 -1.13 0.06 0.00 0.82 0.00 0.00 66.70 66.54 3kr4 h VAL 413 Cb 0.58 1.69 -0.01 0.00 -1.52 0.00 0.00 31.29 32.04 3kr4 h VAL 413 CO 0.03 0.34 0.16 1.23 0.02 0.00 0.00 177.57 179.35 3kr4 h GLY 414 N 0.04 0.00 0.55 2.17 0.00 -0.96 0.21 103.07 105.08 3kr4 h GLY 414 Ca 0.04 0.00 -0.26 0.00 0.00 0.00 0.00 47.33 47.11 3kr4 h GLY 414 CO 0.03 0.00 -1.29 -0.84 0.00 0.00 0.00 176.54 174.44 3kr4 h THR 415 N 0.00 1.12 0.00 4.70 2.02 -0.68 -3.37 112.91 116.70 3kr4 h THR 415 Ca 0.10 -2.41 -0.03 0.00 0.77 0.00 0.00 66.41 64.84 3kr4 h THR 415 Cb 0.42 2.79 -0.00 0.00 -1.74 0.00 0.00 68.15 69.61 3kr4 h THR 415 CO -0.00 0.69 -0.59 -0.07 0.37 0.00 0.00 175.52 175.92 3kr4 h LEU 416 N -0.35 0.00 -3.13 2.58 3.38 -0.68 -3.49 115.31 113.62 3kr4 h LEU 416 Ca -0.27 0.00 -0.30 0.00 0.09 0.00 0.00 57.88 57.40 3kr4 h LEU 416 Cb 1.71 0.00 0.02 0.00 0.09 0.00 0.00 40.66 42.48 3kr4 h LEU 416 CO 0.06 0.12 -0.66 0.29 0.09 0.00 0.00 178.44 178.35 3kr4 n LYS 417 N -2.93 -1.39 -1.69 1.13 5.02 0.71 -4.95 118.16 114.06 3kr4 n LYS 417 Ca 0.01 0.97 -0.34 0.00 -2.02 0.00 0.00 58.31 56.92 3kr4 n LYS 417 Cb 0.59 -3.95 0.06 0.00 -0.02 0.00 0.00 35.03 31.72 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 -4.44 2.56 0.39 1.97 0.04 -1.26 -5.04 135.00 129.22 3kr4 s PRO 418 Ca 0.10 1.70 -0.02 0.00 0.04 0.00 0.00 61.00 62.81 3kr4 s PRO 418 Cb -0.04 -1.89 -0.04 0.00 0.04 0.00 0.00 34.50 32.58 3kr4 s PRO 418 CO 0.84 -1.50 0.64 -1.21 0.04 0.00 0.00 177.00 175.80 3kr4 s GLU 419 N -3.76 3.52 -0.90 4.56 2.02 -1.26 -4.56 118.70 118.32 3kr4 s GLU 419 Ca 0.74 -0.10 0.00 0.00 0.02 0.00 0.00 54.97 55.63 3kr4 s GLU 419 Cb -0.27 -2.55 0.00 0.00 0.10 0.00 0.00 34.13 31.40 3kr4 s GLU 419 CO 0.40 0.03 0.00 0.09 0.02 0.00 0.00 175.26 175.80 3kr4 n ASN 420 N -1.87 -4.58 -4.09 -0.19 3.02 -1.26 -4.97 115.26 101.32 3kr4 n ASN 420 Ca -0.02 0.21 -0.12 0.00 -0.03 0.00 0.00 54.58 54.62 3kr4 n ASN 420 Cb 0.56 -2.83 -0.11 0.00 -0.61 0.00 0.00 39.78 36.79 3kr4 n ASN 420 CO 0.00 0.00 0.00 0.68 -2.62 0.00 0.00 177.26 175.32 3kr4 s VAL 421 N -2.13 0.54 -0.09 2.41 -7.23 -1.26 -0.02 120.40 112.63 3kr4 s VAL 421 Ca 0.00 -1.32 0.02 0.00 -1.81 0.00 0.00 61.98 58.87 3kr4 s VAL 421 Cb 0.00 -0.91 0.01 0.00 0.56 0.00 0.00 36.38 36.05 3kr4 s VAL 421 CO 0.00 -0.54 -0.14 -0.70 -0.31 0.00 0.00 175.10 173.41 3kr4 s GLU 422 N -2.26 1.95 -0.07 4.82 2.12 -0.50 -1.13 118.70 123.64 3kr4 s GLU 422 Ca -0.04 -0.48 0.03 0.00 0.36 0.00 0.00 54.97 54.85 3kr4 s GLU 422 Cb -0.05 -1.65 0.00 0.00 0.26 0.00 0.00 34.13 32.69 3kr4 s GLU 422 CO -0.01 -0.02 -0.18 0.42 -0.54 0.00 0.00 175.26 174.92 3kr4 s ILE 423 N 0.86 1.56 -0.12 -3.70 -1.09 -0.16 -0.92 121.20 117.63 3kr4 s ILE 423 Ca -0.10 -0.74 -0.04 0.00 -2.23 0.00 0.00 60.65 57.53 3kr4 s ILE 423 Cb -0.15 -1.37 -0.04 0.00 -1.58 0.00 0.00 42.46 39.32 3kr4 s ILE 423 CO 0.01 0.45 0.05 -1.00 -1.23 0.00 0.00 174.94 173.22 3kr4 s HIS 424 N 0.38 3.28 -0.23 3.97 3.76 0.11 -1.05 115.29 125.51 3kr4 s HIS 424 Ca -0.13 0.23 0.01 0.00 -0.15 0.00 0.00 55.06 55.01 3kr4 s HIS 424 Cb -0.16 -1.89 0.04 0.00 1.11 0.00 0.00 32.58 31.68 3kr4 s HIS 424 CO 0.05 0.45 -0.12 -0.06 -0.85 0.00 0.00 174.74 174.21 3kr4 s PHE 425 N -0.60 3.05 0.02 1.40 0.08 0.52 -1.08 117.98 121.37 3kr4 s PHE 425 Ca 0.11 -1.84 0.07 0.00 0.12 0.00 0.00 56.93 55.39 3kr4 s PHE 425 Cb -0.12 -1.98 -0.02 0.00 -0.57 0.00 0.00 43.02 40.33 3kr4 s PHE 425 CO 0.02 -0.80 -0.21 -0.51 -0.10 0.00 0.00 175.22 173.62 3kr4 s LEU 426 N 1.24 2.12 -0.23 -0.37 1.43 0.58 -0.82 118.68 122.62 3kr4 s LEU 426 Ca -0.02 -0.47 -0.11 0.00 -1.03 0.00 0.00 54.13 52.50 3kr4 s LEU 426 Cb -0.17 -1.02 0.08 0.00 0.03 0.00 0.00 46.19 45.11 3kr4 s LEU 426 CO -0.07 0.20 0.55 -0.55 0.23 0.00 0.00 176.35 176.71 3kr4 s SER 427 N -0.92 -0.72 -0.89 2.29 0.15 -0.41 -1.54 113.70 111.66 3kr4 s SER 427 Ca 0.08 1.24 -0.20 0.00 0.70 0.00 0.00 55.95 57.76 3kr4 s SER 427 Cb -0.09 1.32 0.11 0.00 -1.71 0.00 0.00 66.02 65.65 3kr4 s SER 427 CO 0.01 -0.22 1.14 0.00 1.20 0.00 0.00 173.24 175.37 3kr4 s ALA 428 N 1.91 3.23 0.02 5.45 0.00 -1.26 -0.49 121.76 130.61 3kr4 s ALA 428 Ca -0.08 -2.54 -0.20 0.00 0.00 0.00 0.00 51.96 49.14 3kr4 s ALA 428 Cb -0.08 -4.08 -0.06 0.00 0.00 0.00 0.00 23.12 18.90 3kr4 s ALA 428 CO -0.16 -3.03 0.59 0.08 0.00 0.00 0.00 175.76 173.23 3kr4 s VAL 429 N 3.24 4.86 0.30 0.00 1.01 -0.78 -4.17 120.40 124.85 3kr4 s VAL 429 Ca 0.33 1.23 -0.17 0.00 0.00 0.00 0.00 61.98 63.37 3kr4 s VAL 429 Cb -0.06 -3.92 0.06 0.00 0.00 0.00 0.00 36.38 32.46 3kr4 s VAL 429 CO -0.06 0.46 0.87 0.00 0.00 0.00 0.00 175.10 176.36 3kr4 s GLU 431 N -2.07 1.70 -0.46 0.00 2.12 -1.26 -1.39 118.70 117.33 3kr4 s GLU 431 Ca 0.18 -0.86 -0.07 0.00 0.36 0.00 0.00 54.97 54.58 3kr4 s GLU 431 Cb -0.04 -1.70 0.12 0.00 0.26 0.00 0.00 34.13 32.77 3kr4 s GLU 431 CO 0.09 0.46 0.31 1.21 -0.54 0.00 0.00 175.26 176.79 3kr4 s ASN 432 N -0.75 5.58 0.41 -1.70 2.47 -0.12 -4.36 114.94 116.47 3kr4 s ASN 432 Ca 0.09 -1.97 0.03 0.00 0.42 0.00 0.00 52.86 51.43 3kr4 s ASN 432 Cb -0.09 -1.96 -0.04 0.00 -1.45 0.00 0.00 41.25 37.72 3kr4 s ASN 432 CO 0.00 -0.65 0.07 -0.04 -3.72 0.00 0.00 177.10 172.77 3kr4 s MET 433 N 1.26 1.92 -0.20 0.43 -1.94 -1.26 -1.68 119.30 117.83 3kr4 s MET 433 Ca 0.07 -2.16 -0.02 0.00 -1.71 0.00 0.00 55.69 51.87 3kr4 s MET 433 Cb -0.25 -0.96 0.00 0.00 2.01 0.00 0.00 34.83 35.63 3kr4 s MET 433 CO -0.02 -0.34 -0.10 0.08 -0.01 0.00 0.00 175.02 174.62 3kr4 s VAL 434 N -3.12 2.88 0.23 -6.03 1.01 -1.26 -4.48 120.40 109.62 3kr4 s VAL 434 Ca 0.24 -0.66 -0.14 0.00 0.00 0.00 0.00 61.98 61.41 3kr4 s VAL 434 Cb 0.05 -2.28 0.01 0.00 0.00 0.00 0.00 36.38 34.16 3kr4 s VAL 434 CO 0.12 0.47 0.49 -0.55 0.00 0.00 0.00 175.10 175.64 3kr4 s SER 435 N 1.37 -0.14 0.62 3.32 0.15 -1.26 -5.00 113.70 112.76 3kr4 s SER 435 Ca 0.05 -0.77 0.34 0.00 0.70 0.00 0.00 55.95 56.27 3kr4 s SER 435 Cb -0.14 0.58 1.95 0.00 -1.71 0.00 0.00 66.02 66.71 3kr4 s SER 435 CO -0.06 -1.11 2.22 0.07 1.20 0.00 0.00 173.24 175.55 3kr4 h LYS 436 N 2.25 0.00 -0.01 5.44 2.10 -1.98 -3.13 116.57 121.24 3kr4 h LYS 436 Ca -0.27 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 58.38 3kr4 h LYS 436 Cb 1.25 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 32.58 3kr4 h LYS 436 CO 0.36 0.00 -0.41 0.09 -2.00 0.00 0.00 179.45 177.49 3kr4 n ASN 437 N -3.52 1.57 -4.75 7.07 5.03 -1.26 -4.99 115.26 114.42 3kr4 n ASN 437 Ca -0.02 -1.23 -0.34 0.00 0.87 0.00 0.00 54.58 53.87 3kr4 n ASN 437 Cb 0.17 0.36 0.07 0.00 -1.02 0.00 0.00 39.78 39.36 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 -2.52 4.65 0.68 6.41 0.01 -1.19 -3.88 113.70 117.88 3kr4 s SER 438 Ca 0.20 2.19 -0.16 0.00 1.31 0.00 0.00 55.95 59.49 3kr4 s SER 438 Cb 0.18 -2.57 0.01 0.00 0.21 0.00 0.00 66.02 63.86 3kr4 s SER 438 CO 0.57 -1.94 1.18 -0.72 0.41 0.00 0.00 173.24 172.73 3kr4 s TYR 439 N -2.14 2.27 0.12 2.43 1.13 -1.26 -4.87 117.35 115.04 3kr4 s TYR 439 Ca 0.71 1.57 0.06 0.00 -1.41 0.00 0.00 57.07 58.00 3kr4 s TYR 439 Cb -0.25 -3.39 -0.04 0.00 -1.10 0.00 0.00 41.96 37.18 3kr4 s TYR 439 CO 0.43 -2.27 -0.03 1.03 -2.51 0.00 0.00 175.55 172.20 3kr4 s ARG 440 N -3.84 2.39 0.13 -3.49 0.52 -1.26 -4.65 118.95 108.75 3kr4 s ARG 440 Ca 0.73 -0.98 -0.35 0.00 -0.52 0.00 0.00 55.73 54.61 3kr4 s ARG 440 Cb -0.27 -2.41 -0.15 0.00 0.52 0.00 0.00 34.95 32.63 3kr4 s ARG 440 CO 0.42 0.50 1.39 -2.30 0.02 0.00 0.00 175.30 175.33 3kr4 n PRO 441 N 0.36 1.52 0.00 3.54 -0.02 -1.26 -1.76 135.00 137.37 3kr4 n PRO 441 Ca -0.11 0.55 0.00 0.00 -2.02 0.00 0.00 63.50 61.91 3kr4 n PRO 441 Cb 0.53 -2.21 0.00 0.00 -0.02 0.00 0.00 33.50 31.81 3kr4 n PRO 441 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3kr4 n GLY 442 N 2.68 3.20 3.66 -1.23 0.00 0.21 -5.03 105.19 108.68 3kr4 n GLY 442 Ca 0.17 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.78 3kr4 n GLY 442 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 3kr4 n ASP 443 N 0.07 1.93 -4.44 1.61 9.92 -0.72 -4.50 116.55 120.41 3kr4 n ASP 443 Ca 0.00 1.06 -0.34 0.00 -0.53 0.00 0.00 54.79 54.98 3kr4 n ASP 443 Cb 0.00 -1.43 -0.13 0.00 -0.64 0.00 0.00 41.12 38.92 3kr4 n ASP 443 CO 0.00 0.00 0.00 -0.63 0.13 0.00 0.00 177.20 176.70 3kr4 s ILE 444 N -1.24 3.77 0.17 0.53 1.01 -1.26 -0.96 121.20 123.22 3kr4 s ILE 444 Ca 0.63 -0.39 0.07 0.00 0.00 0.00 0.00 60.65 60.96 3kr4 s ILE 444 Cb -0.53 -2.68 -0.04 0.00 0.01 0.00 0.00 42.46 39.22 3kr4 s ILE 444 CO 0.57 0.46 -0.15 0.27 0.00 0.00 0.00 174.94 176.09 3kr4 s ILE 445 N 0.76 1.62 -0.19 2.92 -4.36 -0.49 -4.93 121.20 116.54 3kr4 s ILE 445 Ca -0.01 -2.02 -0.02 0.00 -0.26 0.00 0.00 60.65 58.33 3kr4 s ILE 445 Cb -0.14 -1.87 -0.01 0.00 1.25 0.00 0.00 42.46 41.69 3kr4 s ILE 445 CO 0.02 -0.50 -0.09 -0.89 0.24 0.00 0.00 174.94 173.71 3kr4 s THR 446 N -2.60 3.05 0.91 8.37 2.01 -1.26 -0.32 115.64 125.80 3kr4 s THR 446 Ca 0.17 -0.62 -0.12 0.00 0.31 0.00 0.00 61.69 61.44 3kr4 s THR 446 Cb -0.03 -2.35 0.13 0.00 0.01 0.00 0.00 72.50 70.27 3kr4 s THR 446 CO 0.05 0.47 1.12 0.00 -0.69 0.00 0.00 174.62 175.57 3kr4 s ALA 447 N 1.14 1.69 -0.32 7.40 0.00 0.16 -2.37 121.76 129.46 3kr4 s ALA 447 Ca 0.01 -0.41 0.25 0.00 0.00 0.00 0.00 51.96 51.82 3kr4 s ALA 447 Cb -0.14 -3.07 1.11 0.00 0.00 0.00 0.00 23.12 21.01 3kr4 s ALA 447 CO -0.03 -2.29 1.76 0.66 0.00 0.00 0.00 175.76 175.86 3kr4 h SER 448 N -1.50 0.00 -0.55 0.00 4.64 -1.74 -0.25 113.55 114.15 3kr4 h SER 448 Ca -0.51 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 60.81 3kr4 h SER 448 Cb 1.32 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.41 3kr4 h SER 448 CO 0.60 0.00 0.00 -0.46 -0.87 0.00 0.00 176.83 176.10 3kr4 n ASN 449 N -2.37 3.06 0.00 4.97 6.94 -1.26 -4.92 115.26 121.67 3kr4 n ASN 449 Ca 0.01 -1.99 0.00 0.00 -0.02 0.00 0.00 54.58 52.58 3kr4 n ASN 449 Cb 0.20 -0.36 0.00 0.00 -2.36 0.00 0.00 39.78 37.25 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 1.41 1.52 3.70 4.83 0.00 -0.11 -5.04 105.19 111.52 3kr4 n GLY 450 Ca 0.19 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.79 3kr4 n GLY 450 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3kr4 s LYS 451 N -0.33 4.22 0.18 1.61 1.02 -1.26 -4.73 119.74 120.45 3kr4 s LYS 451 Ca 0.00 2.29 -0.22 0.00 0.02 0.00 0.00 55.97 58.06 3kr4 s LYS 451 Cb 0.00 -3.40 -0.08 0.00 -0.52 0.00 0.00 37.83 33.83 3kr4 s LYS 451 CO 0.00 -0.65 0.73 0.95 -0.92 0.00 0.00 175.35 175.47 3kr4 s THR 452 N 1.92 4.49 -0.07 2.17 -4.23 -1.26 -0.67 115.64 117.99 3kr4 s THR 452 Ca 0.71 1.48 0.02 0.00 -1.18 0.00 0.00 61.69 62.72 3kr4 s THR 452 Cb -0.40 -4.00 0.02 0.00 1.34 0.00 0.00 72.50 69.46 3kr4 s THR 452 CO 0.31 0.40 -0.11 -0.63 -0.54 0.00 0.00 174.62 174.04 3kr4 s ILE 453 N -1.30 1.12 -0.26 2.99 1.01 0.57 -2.03 121.20 123.29 3kr4 s ILE 453 Ca 0.38 -0.45 -0.19 0.00 0.00 0.00 0.00 60.65 60.39 3kr4 s ILE 453 Cb -0.20 -1.04 -0.02 0.00 0.01 0.00 0.00 42.46 41.21 3kr4 s ILE 453 CO 0.23 0.36 0.58 -0.70 0.00 0.00 0.00 174.94 175.40 3kr4 s GLU 454 N 0.83 4.06 -0.30 2.79 2.12 -0.10 -1.40 118.70 126.70 3kr4 s GLU 454 Ca -0.11 0.41 -0.29 0.00 0.36 0.00 0.00 54.97 55.34 3kr4 s GLU 454 Cb -0.15 -3.66 0.00 0.00 0.26 0.00 0.00 34.13 30.58 3kr4 s GLU 454 CO 0.02 -0.40 1.28 0.08 -0.54 0.00 0.00 175.26 175.69 3kr4 s VAL 455 N 2.43 4.17 -0.12 3.70 1.01 -0.13 -0.91 120.40 130.55 3kr4 s VAL 455 Ca 0.24 1.32 0.17 0.00 0.00 0.00 0.00 61.98 63.71 3kr4 s VAL 455 Cb -0.15 -4.18 -0.21 0.00 0.00 0.00 0.00 36.38 31.84 3kr4 s VAL 455 CO 0.09 -0.48 0.55 0.61 0.00 0.00 0.00 175.10 175.87 3kr4 n GLY 456 N 4.28 -1.08 3.57 4.51 0.00 -1.26 0.66 105.19 115.87 3kr4 n GLY 456 Ca 0.14 -0.21 -0.00 0.00 0.00 0.00 0.00 46.02 45.95 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 -5.61 -1.18 0.27 1.61 3.84 -1.26 -4.73 114.94 107.88 3kr4 s ASN 457 Ca -0.06 1.46 0.23 0.00 0.21 0.00 0.00 52.86 54.71 3kr4 s ASN 457 Cb 0.08 2.28 1.01 0.00 -0.55 0.00 0.00 41.25 44.07 3kr4 s ASN 457 CO 0.83 -0.22 1.70 0.35 -2.79 0.00 0.00 177.10 176.97 3kr4 n THR 458 N 5.44 0.87 1.64 -5.21 -2.24 -1.26 -1.63 114.28 111.89 3kr4 n THR 458 Ca -0.10 0.32 0.15 0.00 -2.27 0.00 0.00 64.05 62.15 3kr4 n THR 458 Cb 0.49 -1.26 0.82 0.00 -2.10 0.00 0.00 70.33 68.29 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 -2.24 0.03 -2.58 3.42 2.03 -0.89 -3.55 116.55 112.77 3kr4 n ASP 459 Ca 0.01 -0.48 -0.32 0.00 0.52 0.00 0.00 54.79 54.52 3kr4 n ASP 459 Cb 0.20 -0.17 0.01 0.00 -0.72 0.00 0.00 41.12 40.44 3kr4 n ASP 459 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 3kr4 n ALA 460 N -1.16 6.33 0.08 -1.67 0.00 -0.65 -4.67 120.51 118.77 3kr4 n ALA 460 Ca 0.18 -3.40 -0.05 0.00 0.00 0.00 0.00 53.44 50.17 3kr4 n ALA 460 Cb 0.19 -1.95 -0.07 0.00 0.00 0.00 0.00 19.45 17.62 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 2.69 0.00 -0.77 0.00 9.09 -1.79 -3.33 114.58 120.48 3kr4 h GLU 461 Ca 0.48 0.00 0.04 0.00 0.05 0.00 0.00 59.36 59.94 3kr4 h GLU 461 Cb 0.47 0.00 -0.05 0.00 -1.65 0.00 0.00 28.75 27.52 3kr4 h GLU 461 CO 1.20 0.91 0.48 0.78 0.05 0.00 0.00 179.01 182.42 3kr4 h GLY 462 N 2.90 1.12 2.00 1.06 0.00 -1.92 -1.82 103.07 106.42 3kr4 h GLY 462 Ca -0.01 -0.35 -0.03 0.00 0.00 0.00 0.00 47.33 46.93 3kr4 h GLY 462 CO 0.12 0.28 -0.15 0.07 0.00 0.00 0.00 176.54 176.85 3kr4 h ARG 463 N 0.91 0.00 -0.01 4.80 0.11 -1.94 -0.46 114.38 117.79 3kr4 h ARG 463 Ca 0.32 0.00 -0.06 0.00 0.10 0.00 0.00 59.98 60.33 3kr4 h ARG 463 Cb 0.07 0.00 0.00 0.00 1.11 0.00 0.00 29.97 31.15 3kr4 h ARG 463 CO -0.13 0.15 -0.24 -0.07 0.10 0.00 0.00 179.97 179.78 3kr4 h LEU 464 N 0.00 0.23 -0.83 0.08 3.38 -1.50 -1.42 115.31 115.26 3kr4 h LEU 464 Ca -0.00 -0.75 0.01 0.00 0.09 0.00 0.00 57.88 57.23 3kr4 h LEU 464 Cb 0.72 -0.07 -0.04 0.00 0.09 0.00 0.00 40.66 41.36 3kr4 h LEU 464 CO 0.02 0.95 0.55 0.71 0.09 0.00 0.00 178.44 180.76 3kr4 h THR 465 N -0.46 1.21 0.00 0.22 1.35 -1.15 -2.71 112.91 111.37 3kr4 h THR 465 Ca -0.03 -0.38 -0.07 0.00 -0.55 0.00 0.00 66.41 65.38 3kr4 h THR 465 Cb 0.98 -0.01 -0.01 0.00 -1.73 0.00 0.00 68.15 67.38 3kr4 h THR 465 CO 0.05 0.20 -0.33 -0.07 -0.25 0.00 0.00 175.52 175.12 3kr4 h LEU 466 N 1.12 0.00 -0.05 3.87 3.38 -1.10 -2.38 115.31 120.15 3kr4 h LEU 466 Ca 0.31 0.00 -0.00 0.00 0.09 0.00 0.00 57.88 58.27 3kr4 h LEU 466 Cb -0.12 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 40.62 3kr4 h LEU 466 CO -0.07 0.33 0.03 0.00 0.09 0.00 0.00 178.44 178.82 3kr4 h ALA 467 N 1.67 0.06 -0.29 1.53 0.00 -0.92 0.14 119.26 121.45 3kr4 h ALA 467 Ca -0.00 -0.06 -0.10 0.00 0.00 0.00 0.00 54.91 54.75 3kr4 h ALA 467 Cb 0.63 -0.02 -0.01 0.00 0.00 0.00 0.00 17.79 18.39 3kr4 h ALA 467 CO 0.04 -0.38 -0.24 -0.44 0.00 0.00 0.00 179.25 178.23 3kr4 h ASP 468 N -0.03 0.56 -0.20 0.00 3.32 -1.49 -2.08 116.42 116.50 3kr4 h ASP 468 Ca 0.02 -0.19 -0.10 0.00 0.02 0.00 0.00 57.03 56.78 3kr4 h ASP 468 Cb 0.11 -0.15 -0.02 0.00 0.22 0.00 0.00 39.33 39.49 3kr4 h ASP 468 CO -0.00 0.80 -0.19 0.00 -1.72 0.00 0.00 179.24 178.13 3kr4 h ALA 469 N 1.25 1.04 -0.27 3.45 0.00 -1.02 -1.61 119.26 122.09 3kr4 h ALA 469 Ca 0.07 -0.33 -0.14 0.00 0.00 0.00 0.00 54.91 54.50 3kr4 h ALA 469 Cb 0.68 -0.14 -0.00 0.00 0.00 0.00 0.00 17.79 18.33 3kr4 h ALA 469 CO 0.05 0.58 -0.39 -0.07 0.00 0.00 0.00 179.25 179.42 3kr4 h LEU 470 N 0.56 0.82 -0.53 0.00 3.38 -0.58 0.40 115.31 119.36 3kr4 h LEU 470 Ca 0.09 -0.51 0.05 0.00 0.09 0.00 0.00 57.88 57.60 3kr4 h LEU 470 Cb 0.64 -0.23 -0.05 0.00 0.09 0.00 0.00 40.66 41.11 3kr4 h LEU 470 CO 0.05 1.17 0.27 0.58 0.09 0.00 0.00 178.44 180.59 3kr4 h VAL 471 N 0.49 0.94 -0.47 1.22 2.07 -1.27 -0.14 116.25 119.09 3kr4 h VAL 471 Ca 0.03 -0.18 -0.01 0.00 0.82 0.00 0.00 66.70 67.36 3kr4 h VAL 471 Cb 0.99 0.38 -0.02 0.00 -1.52 0.00 0.00 31.29 31.12 3kr4 h VAL 471 CO 0.09 0.09 0.26 0.22 0.02 0.00 0.00 177.57 178.25 3kr4 h TYR 472 N 0.52 0.65 -0.35 1.57 3.20 -1.17 -2.51 116.97 118.87 3kr4 h TYR 472 Ca 0.24 -0.02 -0.01 0.00 3.14 0.00 0.00 58.73 62.08 3kr4 h TYR 472 Cb 0.16 -0.21 -0.02 0.00 1.54 0.00 0.00 36.73 38.20 3kr4 h TYR 472 CO -0.10 0.49 0.17 0.00 -1.64 0.00 0.00 178.16 177.07 3kr4 h ALA 473 N 1.10 0.46 -0.11 1.82 0.00 -0.47 -2.68 119.26 119.38 3kr4 h ALA 473 Ca 0.17 -0.10 -0.06 0.00 0.00 0.00 0.00 54.91 54.92 3kr4 h ALA 473 Cb 0.05 -0.14 -0.01 0.00 0.00 0.00 0.00 17.79 17.69 3kr4 h ALA 473 CO -0.03 0.01 -0.20 1.49 0.00 0.00 0.00 179.25 180.53 3kr4 h GLU 474 N 0.44 0.19 0.00 0.00 4.81 -0.91 -1.29 114.58 117.81 3kr4 h GLU 474 Ca 0.12 -0.05 0.00 0.00 -0.13 0.00 0.00 59.36 59.30 3kr4 h GLU 474 Cb 0.11 -0.02 0.00 0.00 0.63 0.00 0.00 28.75 29.47 3kr4 h GLU 474 CO -0.02 0.39 0.00 0.87 -0.73 0.00 0.00 179.01 179.52 3kr4 h LYS 475 N 0.18 0.00 0.00 1.92 1.57 -1.10 -1.67 116.57 117.47 3kr4 h LYS 475 Ca 0.03 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.81 3kr4 h LYS 475 Cb 0.45 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.76 3kr4 h LYS 475 CO 0.03 0.00 0.00 -0.07 -0.57 0.00 0.00 179.45 178.84 3kr4 h LEU 476 N 0.00 0.00 -2.57 2.94 4.07 -1.11 -3.48 115.31 115.16 3kr4 h LEU 476 Ca 0.00 0.00 -0.09 0.00 0.08 0.00 0.00 57.88 57.87 3kr4 h LEU 476 Cb 0.24 0.00 0.06 0.00 1.08 0.00 0.00 40.66 42.04 3kr4 h LEU 476 CO 0.00 0.00 -0.27 0.61 -1.08 0.00 0.00 178.44 177.70 3kr4 n GLY 477 N 0.11 0.23 3.88 0.83 0.00 -0.63 -5.07 105.19 104.55 3kr4 n GLY 477 Ca 0.01 -0.08 -0.21 0.00 0.00 0.00 0.00 46.02 45.74 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 -3.12 4.13 0.07 1.61 -7.23 -1.26 -4.94 120.40 109.65 3kr4 s VAL 478 Ca 0.11 -1.28 -0.14 0.00 -1.81 0.00 0.00 61.98 58.86 3kr4 s VAL 478 Cb -0.01 -3.38 -0.24 0.00 0.56 0.00 0.00 36.38 33.31 3kr4 s VAL 478 CO 0.24 -0.25 1.18 0.44 -0.31 0.00 0.00 175.10 176.39 3kr4 h ASP 479 N 1.26 0.89 -3.86 4.85 3.32 -1.31 -3.47 116.42 118.11 3kr4 h ASP 479 Ca -0.47 -0.75 -0.33 0.00 0.02 0.00 0.00 57.03 55.50 3kr4 h ASP 479 Cb 1.25 -0.27 -0.29 0.00 0.22 0.00 0.00 39.33 40.23 3kr4 h ASP 479 CO 0.59 1.52 -0.75 -0.31 -1.72 0.00 0.00 179.24 178.57 3kr4 s TYR 480 N -3.28 0.47 -0.14 4.55 2.02 -1.18 -3.83 117.35 115.96 3kr4 s TYR 480 Ca -0.10 -0.09 -0.01 0.00 -0.37 0.00 0.00 57.07 56.51 3kr4 s TYR 480 Cb 0.06 -0.32 -0.01 0.00 -0.40 0.00 0.00 41.96 41.29 3kr4 s TYR 480 CO 0.92 -0.02 -0.12 0.42 -1.57 0.00 0.00 175.55 175.17 3kr4 s ILE 481 N -0.01 3.08 -0.12 2.71 1.01 -0.32 -1.24 121.20 126.32 3kr4 s ILE 481 Ca 0.01 -0.64 0.00 0.00 0.00 0.00 0.00 60.65 60.01 3kr4 s ILE 481 Cb -0.03 -2.31 0.02 0.00 0.01 0.00 0.00 42.46 40.15 3kr4 s ILE 481 CO -0.00 0.52 -0.11 -0.69 0.00 0.00 0.00 174.94 174.66 3kr4 s VAL 482 N 0.46 1.23 0.20 2.92 1.01 0.06 -1.80 120.40 124.48 3kr4 s VAL 482 Ca -0.09 -0.44 0.06 0.00 0.00 0.00 0.00 61.98 61.51 3kr4 s VAL 482 Cb -0.16 -1.19 -0.04 0.00 0.00 0.00 0.00 36.38 34.99 3kr4 s VAL 482 CO 0.04 0.40 0.15 1.51 0.00 0.00 0.00 175.10 177.21 3kr4 s ASP 483 N 1.46 5.48 -0.02 3.32 1.47 0.02 -0.76 116.67 127.63 3kr4 s ASP 483 Ca 0.02 -0.19 0.00 0.00 1.18 0.00 0.00 52.55 53.56 3kr4 s ASP 483 Cb -0.13 -1.41 0.03 0.00 -0.34 0.00 0.00 42.92 41.07 3kr4 s ASP 483 CO -0.07 0.03 0.01 -0.51 0.68 0.00 0.00 175.17 175.31 3kr4 s ILE 484 N -1.89 0.08 -0.17 2.11 2.07 0.81 -0.63 121.20 123.58 3kr4 s ILE 484 Ca 0.31 0.13 -0.20 0.00 -1.41 0.00 0.00 60.65 59.48 3kr4 s ILE 484 Cb -0.09 -0.19 0.05 0.00 0.13 0.00 0.00 42.46 42.36 3kr4 s ILE 484 CO 0.24 0.12 0.55 0.00 -1.91 0.00 0.00 174.94 173.93 3kr4 s ALA 485 N 0.99 -1.37 -1.38 1.50 0.00 -0.43 -1.86 121.76 119.21 3kr4 s ALA 485 Ca -0.09 1.41 -0.13 0.00 0.00 0.00 0.00 51.96 53.15 3kr4 s ALA 485 Cb -0.13 -0.69 0.09 0.00 0.00 0.00 0.00 23.12 22.39 3kr4 s ALA 485 CO -0.02 -0.28 2.06 0.25 0.00 0.00 0.00 175.76 177.77 3kr4 n THR 486 N 2.38 3.81 -0.04 0.00 -2.24 -1.26 -0.31 114.28 116.62 3kr4 n THR 486 Ca -0.15 -3.60 -0.21 0.00 -2.27 0.00 0.00 64.05 57.82 3kr4 n THR 486 Cb 0.56 -2.50 -0.13 0.00 -2.10 0.00 0.00 70.33 66.16 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 9.44 0.23 -7.56 3.22 5.85 -1.92 -3.44 115.31 121.13 3kr4 h LEU 487 Ca 0.50 -0.76 -0.36 0.00 0.84 0.00 0.00 57.88 58.09 3kr4 h LEU 487 Cb 0.66 -0.07 -0.35 0.00 0.37 0.00 0.00 40.66 41.26 3kr4 h LEU 487 CO 1.75 1.58 -0.75 0.42 -0.34 0.00 0.00 178.44 181.10 3kr4 s THR 488 N -2.43 0.19 0.57 1.05 -4.23 -1.26 -4.94 115.64 104.59 3kr4 s THR 488 Ca -0.23 0.13 0.39 0.00 -1.18 0.00 0.00 61.69 60.79 3kr4 s THR 488 Cb 0.05 -0.31 0.39 0.00 1.34 0.00 0.00 72.50 73.97 3kr4 s THR 488 CO 0.70 0.17 2.20 1.23 -0.54 0.00 0.00 174.62 178.38 3kr4 h GLY 489 N 7.57 0.00 1.78 3.99 0.00 -1.93 -1.86 103.07 112.63 3kr4 h GLY 489 Ca -0.35 0.00 0.01 0.00 0.00 0.00 0.00 47.33 46.99 3kr4 h GLY 489 CO 0.40 0.00 0.10 0.00 0.00 0.00 0.00 176.54 177.04 3kr4 h ALA 490 N 1.85 1.26 -0.35 3.60 0.00 -1.96 -1.49 119.26 122.16 3kr4 h ALA 490 Ca 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.91 3kr4 h ALA 490 Cb 0.15 0.00 -0.02 0.00 0.00 0.00 0.00 17.79 17.92 3kr4 h ALA 490 CO 0.00 -0.12 0.23 0.52 0.00 0.00 0.00 179.25 179.88 3kr4 h MET 491 N 0.00 0.46 0.00 0.00 2.86 -1.73 -0.58 114.93 115.95 3kr4 h MET 491 Ca 0.01 -0.03 -0.01 0.00 -2.06 0.00 0.00 59.70 57.62 3kr4 h MET 491 Cb 0.21 -0.10 -0.00 0.00 0.06 0.00 0.00 31.60 31.77 3kr4 h MET 491 CO -0.00 0.31 -0.03 -0.07 1.06 0.00 0.00 176.91 178.18 3kr4 h LEU 492 N 0.48 0.00 0.00 1.22 3.38 -1.50 -0.25 115.31 118.63 3kr4 h LEU 492 Ca 0.13 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.10 3kr4 h LEU 492 Cb -0.05 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.70 3kr4 h LEU 492 CO -0.03 0.03 -0.97 -1.22 0.09 0.00 0.00 178.44 176.34 3kr4 n TYR 493 N -4.42 0.40 -0.08 1.13 4.02 -0.28 -3.47 117.16 114.46 3kr4 n TYR 493 Ca -0.03 0.12 -0.08 0.00 -0.01 0.00 0.00 57.90 57.90 3kr4 n TYR 493 Cb 0.12 -0.55 -0.03 0.00 -0.02 0.00 0.00 39.34 38.86 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 -2.09 1.79 -0.01 7.72 3.41 -0.85 -4.84 113.62 118.76 3kr4 n SER 494 Ca 0.02 0.30 0.07 0.00 -0.26 0.00 0.00 58.87 59.00 3kr4 n SER 494 Cb 0.45 -0.70 -0.11 0.00 -0.26 0.00 0.00 64.21 63.60 3kr4 n SER 494 CO 0.00 0.00 0.00 0.18 -0.16 0.00 0.00 175.04 175.06 3kr4 n LEU 495 N -4.30 0.00 0.00 1.04 4.77 -0.44 -5.10 117.00 112.97 3kr4 n LEU 495 Ca -0.12 0.00 0.00 0.00 -0.03 0.00 0.00 56.01 55.86 3kr4 n LEU 495 Cb 0.46 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.55 3kr4 n LEU 495 CO 0.19 0.00 0.00 0.61 -1.33 0.00 0.00 177.39 176.86 3kr4 n GLY 496 N 1.71 -0.67 0.62 -0.72 0.00 -0.24 -4.31 105.19 101.59 3kr4 n GLY 496 Ca -0.03 -1.35 0.13 0.00 0.00 0.00 0.00 46.02 44.77 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 -0.05 2.61 -2.24 -1.26 -4.24 114.28 109.11 3kr4 n THR 497 Ca 0.00 -0.33 -0.05 0.00 -2.27 0.00 0.00 64.05 61.40 3kr4 n THR 497 Cb 0.00 0.81 -0.06 0.00 -2.10 0.00 0.00 70.33 68.98 3kr4 n THR 497 CO 0.00 0.00 0.00 -0.24 -0.57 0.00 0.00 175.07 174.26 3kr4 n SER 498 N 0.53 3.01 -4.50 3.42 2.88 -1.26 -4.40 113.62 113.29 3kr4 n SER 498 Ca 0.17 -0.02 -0.33 0.00 -1.33 0.00 0.00 58.87 57.36 3kr4 n SER 498 Cb 0.43 0.38 -0.12 0.00 -0.75 0.00 0.00 64.21 64.15 3kr4 n SER 498 CO 0.00 0.00 0.00 -0.31 -1.23 0.00 0.00 175.04 173.50 3kr4 s TYR 499 N -2.21 2.92 0.65 0.66 4.12 -1.26 -4.57 117.35 117.65 3kr4 s TYR 499 Ca -0.08 -0.23 -0.11 0.00 0.02 0.00 0.00 57.07 56.66 3kr4 s TYR 499 Cb 0.03 -1.81 -0.02 0.00 -1.52 0.00 0.00 41.96 38.64 3kr4 s TYR 499 CO 0.31 0.09 1.04 0.00 0.02 0.00 0.00 175.55 177.01 3kr4 s ALA 500 N -0.20 2.88 -0.10 3.71 0.00 -0.57 -4.61 121.76 122.86 3kr4 s ALA 500 Ca 0.02 0.04 -0.04 0.00 0.00 0.00 0.00 51.96 51.98 3kr4 s ALA 500 Cb -0.13 -3.14 -0.04 0.00 0.00 0.00 0.00 23.12 19.82 3kr4 s ALA 500 CO 0.03 -0.92 0.05 0.20 0.00 0.00 0.00 175.76 175.12 3kr4 s GLY 501 N -3.86 1.96 -0.08 0.00 0.00 -1.06 -0.22 107.32 104.07 3kr4 s GLY 501 Ca 0.57 -0.75 0.04 0.00 0.00 0.00 0.00 44.72 44.58 3kr4 s GLY 501 CO 0.52 -0.46 -0.19 0.54 0.00 0.00 0.00 173.10 173.51 3kr4 s VAL 502 N -0.84 2.55 0.17 1.40 0.11 -0.02 -0.82 120.40 122.95 3kr4 s VAL 502 Ca 0.13 -0.88 0.10 0.00 -2.93 0.00 0.00 61.98 58.41 3kr4 s VAL 502 Cb -0.12 -1.99 -0.04 0.00 -1.53 0.00 0.00 36.38 32.70 3kr4 s VAL 502 CO 0.03 0.56 -0.23 -0.36 -3.33 0.00 0.00 175.10 171.77 3kr4 s PHE 503 N -0.12 2.15 0.15 1.54 0.08 -0.12 -0.87 117.98 120.78 3kr4 s PHE 503 Ca -0.03 -0.39 -0.24 0.00 0.12 0.00 0.00 56.93 56.39 3kr4 s PHE 503 Cb -0.14 -1.09 0.08 0.00 -0.57 0.00 0.00 43.02 41.30 3kr4 s PHE 503 CO 0.04 0.42 1.08 0.20 -0.10 0.00 0.00 175.22 176.86 3kr4 s GLY 504 N -2.54 0.03 0.00 4.36 0.00 -1.26 0.03 107.32 107.94 3kr4 s GLY 504 Ca 0.18 -0.20 0.15 0.00 0.00 0.00 0.00 44.72 44.85 3kr4 s GLY 504 CO 0.08 2.55 1.32 1.16 0.00 0.00 0.00 173.10 178.21 3kr4 n ASN 505 N -1.11 3.21 -3.44 1.64 0.23 -0.47 -4.81 115.26 110.51 3kr4 n ASN 505 Ca -0.03 -1.96 -0.11 0.00 -0.53 0.00 0.00 54.58 51.96 3kr4 n ASN 505 Cb 0.60 -0.29 -0.10 0.00 -2.08 0.00 0.00 39.78 37.91 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 -1.04 0.39 0.22 0.53 3.84 -1.26 -4.86 114.94 112.76 3kr4 s ASN 506 Ca 0.32 0.28 -0.06 0.00 0.21 0.00 0.00 52.86 53.60 3kr4 s ASN 506 Cb 0.17 0.98 0.20 0.00 -0.55 0.00 0.00 41.25 42.04 3kr4 s ASN 506 CO 0.22 -0.29 1.76 -0.08 -2.79 0.00 0.00 177.10 175.92 3kr4 h GLU 507 N 8.22 1.08 -0.67 0.43 4.81 -1.95 -1.42 114.58 125.08 3kr4 h GLU 507 Ca -0.18 -0.24 0.00 0.00 -0.13 0.00 0.00 59.36 58.82 3kr4 h GLU 507 Cb 1.14 -0.15 -0.03 0.00 0.63 0.00 0.00 28.75 30.34 3kr4 h GLU 507 CO 0.24 0.94 0.43 0.93 -0.73 0.00 0.00 179.01 180.82 3kr4 h GLU 508 N 1.03 0.89 -0.41 1.92 5.08 -1.99 -0.43 114.58 120.67 3kr4 h GLU 508 Ca 0.22 -0.06 -0.07 0.00 -1.00 0.00 0.00 59.36 58.45 3kr4 h GLU 508 Cb 0.32 -0.20 -0.01 0.00 0.50 0.00 0.00 28.75 29.36 3kr4 h GLU 508 CO -0.00 0.60 -0.01 1.25 -1.00 0.00 0.00 179.01 179.84 3kr4 h LEU 509 N 0.91 0.72 -0.68 1.33 5.85 -1.89 -1.89 115.31 119.65 3kr4 h LEU 509 Ca 0.24 -0.32 0.05 0.00 0.84 0.00 0.00 57.88 58.70 3kr4 h LEU 509 Cb -0.08 -0.19 -0.05 0.00 0.37 0.00 0.00 40.66 40.70 3kr4 h LEU 509 CO -0.05 0.86 0.39 0.40 -0.34 0.00 0.00 178.44 179.70 3kr4 h ILE 510 N 0.56 0.99 -0.40 4.05 2.04 -0.99 -1.52 117.51 122.23 3kr4 h ILE 510 Ca 0.11 -0.25 -0.02 0.00 1.00 0.00 0.00 64.86 65.70 3kr4 h ILE 510 Cb 0.50 0.20 -0.02 0.00 -0.74 0.00 0.00 36.82 36.76 3kr4 h ILE 510 CO 0.02 0.13 0.15 0.78 0.00 0.00 0.00 178.15 179.24 3kr4 h ASN 511 N 0.73 0.52 -0.62 1.72 2.35 -0.88 -0.25 115.58 119.14 3kr4 h ASN 511 Ca 0.30 -0.06 -0.07 0.00 -0.55 0.00 0.00 56.30 55.92 3kr4 h ASN 511 Cb 0.15 -0.13 -0.02 0.00 0.05 0.00 0.00 38.32 38.37 3kr4 h ASN 511 CO -0.17 0.48 0.12 0.11 -1.65 0.00 0.00 177.43 176.32 3kr4 h LYS 512 N 0.57 1.01 -0.56 0.81 1.57 -0.78 -0.62 116.57 118.57 3kr4 h LYS 512 Ca 0.14 -0.26 -0.08 0.00 -1.87 0.00 0.00 60.65 58.57 3kr4 h LYS 512 Cb 0.14 -0.12 -0.02 0.00 0.08 0.00 0.00 32.23 32.30 3kr4 h LYS 512 CO -0.01 0.94 0.03 0.82 -0.57 0.00 0.00 179.45 180.65 3kr4 h ILE 513 N 0.93 1.26 -0.80 1.86 1.08 -0.70 -1.17 117.51 119.97 3kr4 h ILE 513 Ca 0.19 -1.08 -0.04 0.00 -0.39 0.00 0.00 64.86 63.54 3kr4 h ILE 513 Cb 0.40 0.86 -0.04 0.00 -3.07 0.00 0.00 36.82 34.97 3kr4 h ILE 513 CO 0.01 0.39 0.33 -0.07 -0.69 0.00 0.00 178.15 178.12 3kr4 h LEU 514 N 0.86 1.09 -0.58 1.44 3.38 -0.86 0.77 115.31 121.41 3kr4 h LEU 514 Ca 0.16 -0.17 -0.03 0.00 0.09 0.00 0.00 57.88 57.94 3kr4 h LEU 514 Cb 0.51 -0.28 -0.03 0.00 0.09 0.00 0.00 40.66 40.95 3kr4 h LEU 514 CO 0.02 0.96 0.25 -0.61 0.09 0.00 0.00 178.44 179.16 3kr4 h GLN 515 N 1.15 0.85 -0.47 1.13 5.75 -0.99 -1.40 115.11 121.13 3kr4 h GLN 515 Ca 0.27 -0.14 -0.03 0.00 -0.15 0.00 0.00 58.65 58.60 3kr4 h GLN 515 Cb 0.20 -0.14 -0.02 0.00 1.07 0.00 0.00 27.48 28.58 3kr4 h GLN 515 CO -0.02 0.71 0.17 0.77 -2.65 0.00 0.00 178.83 177.80 3kr4 h SER 516 N 0.79 0.62 -0.52 -0.69 0.02 -0.79 -1.58 113.55 111.39 3kr4 h SER 516 Ca 0.20 -0.08 -0.02 0.00 -0.84 0.00 0.00 61.79 61.05 3kr4 h SER 516 Cb 0.16 -0.16 -0.02 0.00 0.14 0.00 0.00 62.40 62.52 3kr4 h SER 516 CO -0.02 0.58 0.24 -1.28 -1.14 0.00 0.00 176.83 175.22 3kr4 h SER 517 N 0.67 0.69 -0.53 3.07 0.87 -0.46 -0.20 113.55 117.67 3kr4 h SER 517 Ca 0.16 -0.14 -0.06 0.00 -1.23 0.00 0.00 61.79 60.53 3kr4 h SER 517 Cb 0.17 -0.18 -0.02 0.00 -0.44 0.00 0.00 62.40 61.93 3kr4 h SER 517 CO -0.01 0.63 0.11 0.50 -0.53 0.00 0.00 176.83 177.53 3kr4 h LYS 518 N 0.70 0.85 0.00 2.24 3.64 -0.57 -2.07 116.57 121.37 3kr4 h LYS 518 Ca 0.18 -0.22 -0.01 0.00 -1.27 0.00 0.00 60.65 59.33 3kr4 h LYS 518 Cb 0.13 -0.11 -0.00 0.00 -0.41 0.00 0.00 32.23 31.84 3kr4 h LYS 518 CO -0.02 0.83 -0.50 1.79 -2.27 0.00 0.00 179.45 179.27 3kr4 h THR 519 N 0.74 0.05 0.00 1.00 1.35 -1.23 -3.16 112.91 111.67 3kr4 h THR 519 Ca 0.16 -1.09 0.00 0.00 -0.55 0.00 0.00 66.41 64.94 3kr4 h THR 519 Cb 0.37 1.80 0.00 0.00 -1.73 0.00 0.00 68.15 68.59 3kr4 h THR 519 CO 0.01 0.03 -0.55 -1.54 -0.25 0.00 0.00 175.52 173.22 3kr4 n SER 520 N -2.92 0.64 -2.71 5.36 3.41 -0.09 -4.91 113.62 112.40 3kr4 n SER 520 Ca 0.02 0.10 -0.20 0.00 -0.26 0.00 0.00 58.87 58.52 3kr4 n SER 520 Cb 0.56 0.10 0.01 0.00 -0.26 0.00 0.00 64.21 64.62 3kr4 n SER 520 CO 0.00 0.00 0.00 0.59 -0.16 0.00 0.00 175.04 175.47 3kr4 n ASN 521 N -1.99 -5.36 -4.27 4.04 3.02 -0.78 -4.86 115.26 105.05 3kr4 n ASN 521 Ca 0.04 -0.10 -0.39 0.00 -0.03 0.00 0.00 54.58 54.09 3kr4 n ASN 521 Cb 0.42 -4.43 -0.11 0.00 -0.61 0.00 0.00 39.78 35.05 3kr4 n ASN 521 CO 0.00 0.00 0.00 -1.61 -2.62 0.00 0.00 177.26 173.03 3kr4 s GLU 522 N -5.36 2.59 0.17 3.52 2.02 -1.18 -4.93 118.70 115.52 3kr4 s GLU 522 Ca 0.14 -1.38 -0.30 0.00 0.02 0.00 0.00 54.97 53.45 3kr4 s GLU 522 Cb -0.07 -3.68 -0.07 0.00 0.10 0.00 0.00 34.13 30.41 3kr4 s GLU 522 CO 0.18 -0.87 1.12 -1.25 0.02 0.00 0.00 175.26 174.46 3kr4 s PRO 523 N 1.41 4.56 0.02 0.39 0.05 -1.26 -4.55 135.00 135.63 3kr4 s PRO 523 Ca 0.02 1.75 0.03 0.00 0.05 0.00 0.00 61.00 62.84 3kr4 s PRO 523 Cb -0.22 -3.28 -0.02 0.00 0.05 0.00 0.00 34.50 31.04 3kr4 s PRO 523 CO 0.02 0.02 -0.08 0.08 0.05 0.00 0.00 177.00 177.09 3kr4 s VAL 524 N -0.09 0.63 -0.04 -0.36 1.01 -1.26 -1.52 120.40 118.77 3kr4 s VAL 524 Ca 0.51 -0.74 0.06 0.00 0.00 0.00 0.00 61.98 61.80 3kr4 s VAL 524 Cb -0.30 -0.61 -0.01 0.00 0.00 0.00 0.00 36.38 35.46 3kr4 s VAL 524 CO 0.35 -0.11 -0.22 0.86 0.00 0.00 0.00 175.10 175.98 3kr4 s TRP 525 N -0.79 2.15 -0.04 5.22 -0.11 0.69 -4.91 118.94 121.14 3kr4 s TRP 525 Ca -0.03 -0.58 -0.30 0.00 1.22 0.00 0.00 56.10 56.41 3kr4 s TRP 525 Cb -0.07 -1.41 -0.04 0.00 -1.50 0.00 0.00 33.47 30.45 3kr4 s TRP 525 CO 0.00 -0.16 1.33 -0.46 -4.62 0.00 0.00 176.95 173.04 3kr4 s TRP 526 N -0.20 2.93 0.17 5.86 -0.00 -1.26 -0.84 118.94 125.61 3kr4 s TRP 526 Ca -0.01 0.95 0.10 0.00 -0.00 0.00 0.00 56.10 57.14 3kr4 s TRP 526 Cb -0.12 -3.57 -0.04 0.00 -0.00 0.00 0.00 33.47 29.73 3kr4 s TRP 526 CO 0.02 -2.04 -0.17 -0.51 -0.00 0.00 0.00 176.95 174.26 3kr4 s LEU 527 N 2.52 2.70 0.29 5.86 1.43 -0.05 -4.89 118.68 126.54 3kr4 s LEU 527 Ca 0.60 -0.69 -0.14 0.00 -1.03 0.00 0.00 54.13 52.88 3kr4 s LEU 527 Cb -0.28 -1.44 -0.09 0.00 0.03 0.00 0.00 46.19 44.41 3kr4 s LEU 527 CO 0.24 0.13 0.69 -2.16 0.23 0.00 0.00 176.35 175.47 3kr4 s PRO 528 N -2.62 3.96 -0.51 1.29 0.04 -1.26 -4.34 135.00 131.57 3kr4 s PRO 528 Ca 0.22 0.58 -0.19 0.00 0.04 0.00 0.00 61.00 61.65 3kr4 s PRO 528 Cb -0.09 -2.50 0.06 0.00 0.04 0.00 0.00 34.50 32.00 3kr4 s PRO 528 CO 0.12 0.21 0.63 0.42 0.04 0.00 0.00 177.00 178.42 3kr4 s ILE 529 N -1.92 4.86 -0.48 0.56 1.01 -1.26 -4.81 121.20 119.15 3kr4 s ILE 529 Ca 0.52 -0.45 -0.23 0.00 0.00 0.00 0.00 60.65 60.48 3kr4 s ILE 529 Cb -0.11 -4.30 0.03 0.00 0.01 0.00 0.00 42.46 38.09 3kr4 s ILE 529 CO 0.18 -0.81 0.84 -0.63 0.00 0.00 0.00 174.94 174.52 3kr4 s ILE 530 N 2.67 4.57 0.45 2.92 1.01 -1.26 -4.91 121.20 126.65 3kr4 s ILE 530 Ca 0.16 0.37 0.27 0.00 0.00 0.00 0.00 60.65 61.45 3kr4 s ILE 530 Cb -0.19 -4.40 0.30 0.00 0.01 0.00 0.00 42.46 38.19 3kr4 s ILE 530 CO 0.12 -0.85 2.11 0.78 0.00 0.00 0.00 174.94 177.10 3kr4 h ASN 531 N 9.09 0.00 -0.33 3.58 2.35 -1.99 -2.14 115.58 126.13 3kr4 h ASN 531 Ca -0.25 0.00 0.10 0.00 -0.55 0.00 0.00 56.30 55.59 3kr4 h ASN 531 Cb 1.08 0.00 -0.01 0.00 0.05 0.00 0.00 38.32 39.44 3kr4 h ASN 531 CO 1.00 0.09 0.25 -0.08 -1.65 0.00 0.00 177.43 177.05 3kr4 h GLU 532 N 0.00 0.00 -0.00 0.81 4.81 -2.05 0.39 114.58 118.54 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 0.26 0.00 0.00 0.00 0.63 0.00 0.00 28.75 29.64 3kr4 h GLU 532 CO 0.01 0.00 -0.02 0.66 -0.73 0.00 0.00 179.01 178.93 3kr4 n TYR 533 N -4.33 0.00 -0.21 0.92 0.53 -0.80 -4.10 117.16 109.17 3kr4 n TYR 533 Ca 0.05 0.00 -0.02 0.00 -1.02 0.00 0.00 57.90 56.91 3kr4 n TYR 533 Cb 0.42 -0.41 0.09 0.00 -1.03 0.00 0.00 39.34 38.41 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 0.02 0.56 -0.30 -0.72 9.65 -1.07 -1.83 114.38 120.69 3kr4 h ARG 534 Ca 0.00 -0.03 0.09 0.00 -1.10 0.00 0.00 59.98 58.93 3kr4 h ARG 534 Cb 0.42 -0.13 -0.01 0.00 -1.39 0.00 0.00 29.97 28.86 3kr4 h ARG 534 CO 0.00 0.37 0.38 0.00 2.80 0.00 0.00 179.97 183.52 3kr4 h ALA 535 N 1.34 1.92 0.00 2.80 0.00 -1.77 0.83 119.26 124.38 3kr4 h ALA 535 Ca 0.28 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 55.18 3kr4 h ALA 535 Cb 0.21 0.02 0.00 0.00 0.00 0.00 0.00 17.79 18.02 3kr4 h ALA 535 CO -0.20 -0.54 0.00 0.25 0.00 0.00 0.00 179.25 178.77 3kr4 n THR 536 N -3.58 0.03 0.91 0.00 -2.24 -0.69 -2.03 114.28 106.68 3kr4 n THR 536 Ca 0.05 0.01 0.11 0.00 -2.27 0.00 0.00 64.05 61.94 3kr4 n THR 536 Cb 0.53 -0.52 0.31 0.00 -2.10 0.00 0.00 70.33 68.54 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 -1.28 2.30 -4.68 3.22 4.77 0.29 -4.13 117.00 117.48 3kr4 n LEU 537 Ca 0.14 -0.97 -0.42 0.00 -0.03 0.00 0.00 56.01 54.72 3kr4 n LEU 537 Cb 0.23 -0.15 -0.03 0.00 -2.33 0.00 0.00 43.42 41.14 3kr4 n LEU 537 CO 0.22 0.49 1.09 0.20 -1.33 0.00 0.00 177.39 178.06 3kr4 s ASN 538 N -1.54 6.90 -0.03 -1.43 0.01 -0.86 0.12 114.94 118.12 3kr4 s ASN 538 Ca 0.34 1.98 -0.05 0.00 -0.71 0.00 0.00 52.86 54.42 3kr4 s ASN 538 Cb 0.19 -2.55 -0.04 0.00 0.41 0.00 0.00 41.25 39.25 3kr4 s ASN 538 CO 0.28 -0.71 0.21 -0.55 -1.51 0.00 0.00 177.10 174.83 3kr4 s SER 539 N 1.90 6.43 0.32 -1.22 0.15 -1.26 -4.71 113.70 115.31 3kr4 s SER 539 Ca 0.61 0.47 0.04 0.00 0.70 0.00 0.00 55.95 57.77 3kr4 s SER 539 Cb -0.28 -2.06 0.54 0.00 -1.71 0.00 0.00 66.02 62.51 3kr4 s SER 539 CO 0.24 0.29 1.82 0.50 1.20 0.00 0.00 173.24 177.29 3kr4 h LYS 540 N 4.15 0.50 0.00 5.44 1.63 -1.97 -3.38 116.57 122.94 3kr4 h LYS 540 Ca -0.51 -0.13 -0.18 0.00 -0.85 0.00 0.00 60.65 58.98 3kr4 h LYS 540 Cb 1.20 -0.06 -0.03 0.00 -0.60 0.00 0.00 32.23 32.74 3kr4 h LYS 540 CO 0.65 0.60 -1.66 0.66 -3.45 0.00 0.00 179.45 176.26 3kr4 n TYR 541 N -4.22 0.00 -2.60 1.91 4.01 -1.26 -5.06 117.16 109.94 3kr4 n TYR 541 Ca 0.01 0.00 -0.23 0.00 -0.16 0.00 0.00 57.90 57.52 3kr4 n TYR 541 Cb 0.30 -0.43 0.10 0.00 -0.31 0.00 0.00 39.34 39.00 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 3.74 0.34 -0.72 0.00 -1.26 -4.97 121.76 116.67 3kr4 s ALA 542 Ca -0.16 -1.69 0.15 0.00 0.00 0.00 0.00 51.96 50.26 3kr4 s ALA 542 Cb 0.05 -2.01 0.77 0.00 0.00 0.00 0.00 23.12 21.93 3kr4 s ALA 542 CO 0.24 -1.37 1.83 -0.44 0.00 0.00 0.00 175.76 176.02 3kr4 h ASP 543 N -0.45 0.00 -4.94 0.00 3.32 -1.74 -3.38 116.42 109.23 3kr4 h ASP 543 Ca -0.37 0.00 -0.06 0.00 0.02 0.00 0.00 57.03 56.62 3kr4 h ASP 543 Cb 1.27 0.00 -0.19 0.00 0.22 0.00 0.00 39.33 40.63 3kr4 h ASP 543 CO 0.42 0.36 0.15 -0.51 -1.72 0.00 0.00 179.24 177.94 3kr4 s ILE 544 N -4.08 0.00 0.13 0.35 2.07 -0.90 -4.55 121.20 114.22 3kr4 s ILE 544 Ca -0.02 -0.04 -0.25 0.00 -1.41 0.00 0.00 60.65 58.93 3kr4 s ILE 544 Cb 0.14 -0.97 -0.07 0.00 0.13 0.00 0.00 42.46 41.69 3kr4 s ILE 544 CO 0.71 -0.02 0.75 0.20 -1.91 0.00 0.00 174.94 174.67 3kr4 s ASN 545 N -1.11 7.32 0.26 4.50 0.01 0.12 -0.93 114.94 125.12 3kr4 s ASN 545 Ca -0.11 1.57 -0.05 0.00 -0.71 0.00 0.00 52.86 53.57 3kr4 s ASN 545 Cb -0.01 -2.48 0.31 0.00 0.41 0.00 0.00 41.25 39.49 3kr4 s ASN 545 CO 0.09 0.18 1.92 -0.61 -1.51 0.00 0.00 177.10 177.17 3kr4 h GLN 546 N 4.61 1.21 -4.90 -0.60 4.15 -1.34 -3.46 115.11 114.78 3kr4 h GLN 546 Ca -0.47 -0.10 -0.32 0.00 0.77 0.00 0.00 58.65 58.54 3kr4 h GLN 546 Cb 1.21 -0.26 -0.15 0.00 0.21 0.00 0.00 27.48 28.49 3kr4 h GLN 546 CO 0.67 0.83 -0.66 0.96 -1.93 0.00 0.00 178.83 178.70 3kr4 s ILE 547 N -5.94 0.80 0.26 2.39 -4.36 -1.26 -4.93 121.20 108.15 3kr4 s ILE 547 Ca -0.12 -2.00 -0.21 0.00 -0.26 0.00 0.00 60.65 58.06 3kr4 s ILE 547 Cb 0.18 -2.19 -0.09 0.00 1.25 0.00 0.00 42.46 41.61 3kr4 s ILE 547 CO 0.81 -0.42 0.78 -0.55 0.24 0.00 0.00 174.94 175.80 3kr4 s SER 548 N -3.22 7.10 0.03 4.36 0.15 -1.26 -4.75 113.70 116.11 3kr4 s SER 548 Ca 0.25 1.51 0.16 0.00 0.70 0.00 0.00 55.95 58.57 3kr4 s SER 548 Cb 0.06 -2.45 -0.16 0.00 -1.71 0.00 0.00 66.02 61.75 3kr4 s SER 548 CO 0.06 -0.01 0.76 -1.54 1.20 0.00 0.00 173.24 173.70 3kr4 n SER 549 N 0.59 0.82 -0.11 5.45 3.41 -1.26 -4.65 113.62 117.87 3kr4 n SER 549 Ca -0.01 0.37 -0.16 0.00 -0.26 0.00 0.00 58.87 58.81 3kr4 n SER 549 Cb 0.51 0.18 -0.13 0.00 -0.26 0.00 0.00 64.21 64.51 3kr4 n SER 549 CO 0.00 0.00 0.00 -1.54 -0.16 0.00 0.00 175.04 173.34 3kr4 n SER 550 N -2.90 1.42 -4.67 4.04 3.41 -1.26 -4.97 113.62 108.69 3kr4 n SER 550 Ca -0.12 -0.07 -0.41 0.00 -0.26 0.00 0.00 58.87 58.01 3kr4 n SER 550 Cb 0.89 -0.04 -0.04 0.00 -0.26 0.00 0.00 64.21 64.75 3kr4 n SER 550 CO 0.00 0.00 0.00 -0.69 -0.16 0.00 0.00 175.04 174.19 3kr4 s VAL 551 N -2.52 4.91 -1.18 -3.33 1.01 -1.26 -4.92 120.40 113.12 3kr4 s VAL 551 Ca -0.27 1.54 0.27 0.00 0.00 0.00 0.00 61.98 63.52 3kr4 s VAL 551 Cb 0.08 -4.10 0.18 0.00 0.00 0.00 0.00 36.38 32.54 3kr4 s VAL 551 CO 0.68 0.05 1.66 0.29 0.00 0.00 0.00 175.10 177.78 3kr4 n LYS 552 N 5.16 0.19 -1.74 2.72 5.02 -1.26 -4.55 118.16 123.70 3kr4 n LYS 552 Ca 0.03 -0.08 -0.42 0.00 -2.02 0.00 0.00 58.31 55.82 3kr4 n LYS 552 Cb 0.49 -1.50 -0.02 0.00 -0.02 0.00 0.00 35.03 33.98 3kr4 n LYS 552 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 3kr4 n ALA 553 N -1.34 4.50 0.18 7.82 0.00 -1.26 -4.78 120.51 125.63 3kr4 n ALA 553 Ca 0.08 -3.69 0.03 0.00 0.00 0.00 0.00 53.44 49.86 3kr4 n ALA 553 Cb 0.33 -3.57 0.33 0.00 0.00 0.00 0.00 19.45 16.53 3kr4 n ALA 553 CO 0.00 0.00 0.00 0.66 0.00 0.00 0.00 177.50 178.16 3kr4 h SER 554 N 6.90 0.00 -0.11 0.00 4.64 -1.98 -1.87 113.55 121.13 3kr4 h SER 554 Ca 0.50 0.00 -0.15 0.00 -0.47 0.00 0.00 61.79 61.66 3kr4 h SER 554 Cb 0.70 0.00 -0.01 0.00 -0.31 0.00 0.00 62.40 62.78 3kr4 h SER 554 CO 1.80 0.42 -0.46 0.28 -0.87 0.00 0.00 176.83 178.01 3kr4 h SER 555 N 0.00 0.72 -0.32 4.97 0.02 -1.93 -0.30 113.55 116.71 3kr4 h SER 555 Ca -0.00 -0.35 -0.11 0.00 -0.84 0.00 0.00 61.79 60.49 3kr4 h SER 555 Cb 0.79 -0.20 -0.01 0.00 0.14 0.00 0.00 62.40 63.12 3kr4 h SER 555 CO 0.05 1.07 -0.22 0.40 -1.14 0.00 0.00 176.83 177.00 3kr4 h ILE 556 N 0.53 1.29 0.08 3.27 2.04 -1.79 -2.64 117.51 120.30 3kr4 h ILE 556 Ca 0.03 -1.36 -0.00 0.00 1.00 0.00 0.00 64.86 64.53 3kr4 h ILE 556 Cb 1.01 1.47 0.00 0.00 -0.74 0.00 0.00 36.82 38.56 3kr4 h ILE 556 CO 0.09 0.44 -0.04 0.58 0.00 0.00 0.00 178.15 179.22 3kr4 h VAL 557 N 0.47 0.98 -0.78 1.67 2.07 -1.23 -1.55 116.25 117.88 3kr4 h VAL 557 Ca 0.06 -0.19 0.18 0.00 0.82 0.00 0.00 66.70 67.57 3kr4 h VAL 557 Cb 0.77 1.10 -0.12 0.00 -1.52 0.00 0.00 31.29 31.52 3kr4 h VAL 557 CO 0.06 0.05 0.15 0.00 0.02 0.00 0.00 177.57 177.85 3kr4 h ALA 558 N 0.72 0.99 -0.77 1.67 0.00 -1.09 -1.34 119.26 119.44 3kr4 h ALA 558 Ca -0.01 0.20 -0.03 0.00 0.00 0.00 0.00 54.91 55.07 3kr4 h ALA 558 Cb 0.16 0.29 -0.04 0.00 0.00 0.00 0.00 17.79 18.21 3kr4 h ALA 558 CO 0.02 -0.39 0.38 0.77 0.00 0.00 0.00 179.25 180.03 3kr4 h SER 559 N 0.22 1.01 -0.61 0.00 0.02 -1.07 -0.96 113.55 112.15 3kr4 h SER 559 Ca 0.45 -0.13 0.03 0.00 -0.84 0.00 0.00 61.79 61.30 3kr4 h SER 559 Cb 0.81 -0.26 -0.04 0.00 0.14 0.00 0.00 62.40 63.05 3kr4 h SER 559 CO -0.58 0.85 0.37 -0.07 -1.14 0.00 0.00 176.83 176.26 3kr4 h LEU 560 N 1.09 0.61 0.10 5.07 3.38 -0.41 -0.59 115.31 124.56 3kr4 h LEU 560 Ca 0.27 0.00 -0.01 0.00 0.09 0.00 0.00 57.88 58.24 3kr4 h LEU 560 Cb 0.10 -0.13 0.00 0.00 0.09 0.00 0.00 40.66 40.73 3kr4 h LEU 560 CO -0.04 0.42 -0.05 0.15 0.09 0.00 0.00 178.44 179.02 3kr4 h PHE 561 N 0.73 -0.13 -0.71 1.13 3.04 -0.80 -3.00 116.94 117.21 3kr4 h PHE 561 Ca 0.25 -0.00 -0.01 0.00 3.98 0.00 0.00 57.97 62.19 3kr4 h PHE 561 Cb 0.03 0.04 -0.03 0.00 2.56 0.00 0.00 35.95 38.55 3kr4 h PHE 561 CO -0.06 -0.06 0.42 -0.07 -2.02 0.00 0.00 178.31 176.52 3kr4 h LEU 562 N -0.16 0.85 -1.87 0.59 3.38 -0.98 -1.96 115.31 115.16 3kr4 h LEU 562 Ca -0.01 -0.05 0.11 0.00 0.09 0.00 0.00 57.88 58.01 3kr4 h LEU 562 Cb 0.12 -0.21 -0.02 0.00 0.09 0.00 0.00 40.66 40.64 3kr4 h LEU 562 CO 0.02 0.66 0.32 0.50 0.09 0.00 0.00 178.44 180.03 3kr4 h LYS 563 N 0.98 0.14 0.00 1.13 3.64 -0.96 0.19 116.57 121.68 3kr4 h LYS 563 Ca 0.25 -0.01 0.00 0.00 -1.27 0.00 0.00 60.65 59.63 3kr4 h LYS 563 Cb -0.02 -0.03 0.00 0.00 -0.41 0.00 0.00 32.23 31.77 3kr4 h LYS 563 CO -0.05 0.09 0.00 0.39 -2.27 0.00 0.00 179.45 177.62 3kr4 n GLU 564 N -4.44 0.18 -0.47 1.90 -0.58 -0.73 -2.35 120.64 114.15 3kr4 n GLU 564 Ca 0.07 0.47 0.08 0.00 -0.42 0.00 0.00 57.16 57.36 3kr4 n GLU 564 Cb 0.43 -1.88 0.29 0.00 -0.57 0.00 0.00 31.44 29.70 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 -2.23 1.11 -3.81 -0.32 3.01 0.05 -4.80 117.46 110.47 3kr4 n PHE 565 Ca 0.01 -0.63 -0.29 0.00 1.01 0.00 0.00 57.45 57.55 3kr4 n PHE 565 Cb 0.19 -0.20 -0.16 0.00 -0.01 0.00 0.00 39.48 39.30 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 -1.81 0.88 -0.11 -4.37 1.01 -0.99 -3.84 120.40 111.18 3kr4 s VAL 566 Ca 0.42 -0.80 -0.17 0.00 0.00 0.00 0.00 61.98 61.43 3kr4 s VAL 566 Cb 0.28 -1.31 -0.27 0.00 0.00 0.00 0.00 36.38 35.08 3kr4 s VAL 566 CO 0.20 -0.18 0.57 1.56 0.00 0.00 0.00 175.10 177.25 3kr4 h GLN 567 N 8.14 0.22 -0.07 2.72 1.08 -1.87 -3.44 115.11 121.89 3kr4 h GLN 567 Ca -0.17 -0.37 -0.18 0.00 -1.45 0.00 0.00 58.65 56.48 3kr4 h GLN 567 Cb 1.10 0.14 -0.32 0.00 -0.05 0.00 0.00 27.48 28.35 3kr4 h GLN 567 CO 0.36 1.18 -0.86 -1.71 -0.95 0.00 0.00 178.83 176.86 3kr4 n ASN 568 N -4.01 0.54 -3.97 1.46 5.15 -1.26 -5.10 115.26 108.08 3kr4 n ASN 568 Ca -0.24 -2.02 -0.15 0.00 -0.60 0.00 0.00 54.58 51.58 3kr4 n ASN 568 Cb 0.86 -0.15 -0.14 0.00 -0.53 0.00 0.00 39.78 39.82 3kr4 n ASN 568 CO 0.00 0.00 0.00 -0.89 1.40 0.00 0.00 177.26 177.77 3kr4 s THR 569 N -0.63 0.38 0.04 -0.44 2.01 -1.26 -5.11 115.64 110.63 3kr4 s THR 569 Ca 0.24 -0.39 -0.32 0.00 0.31 0.00 0.00 61.69 61.53 3kr4 s THR 569 Cb 0.30 -0.36 -0.11 0.00 0.01 0.00 0.00 72.50 72.34 3kr4 s THR 569 CO -0.11 -0.01 1.85 0.00 -0.69 0.00 0.00 174.62 175.65 3kr4 n ALA 570 N 2.63 1.48 -2.85 7.40 0.00 -1.25 -4.88 120.51 123.05 3kr4 n ALA 570 Ca -0.15 0.30 -0.13 0.00 0.00 0.00 0.00 53.44 53.46 3kr4 n ALA 570 Cb 0.58 -2.55 -0.14 0.00 0.00 0.00 0.00 19.45 17.34 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 3.32 0.22 0.06 0.00 -0.00 -1.26 -1.17 118.94 120.11 3kr4 s TRP 571 Ca 0.87 -0.12 0.01 0.00 -0.00 0.00 0.00 56.10 56.87 3kr4 s TRP 571 Cb -0.57 -0.14 -0.03 0.00 -0.00 0.00 0.00 33.47 32.72 3kr4 s TRP 571 CO 0.43 -0.03 -0.06 0.00 -0.00 0.00 0.00 176.95 177.29 3kr4 s ALA 572 N -0.28 0.62 -0.06 5.86 0.00 -0.74 -1.36 121.76 125.79 3kr4 s ALA 572 Ca -0.02 -0.95 0.01 0.00 0.00 0.00 0.00 51.96 51.00 3kr4 s ALA 572 Cb -0.02 0.11 0.02 0.00 0.00 0.00 0.00 23.12 23.23 3kr4 s ALA 572 CO -0.00 -0.13 -0.06 -1.58 0.00 0.00 0.00 175.76 173.99 3kr4 s HIS 573 N -2.27 0.98 -0.27 0.00 2.46 0.10 -0.80 115.29 115.49 3kr4 s HIS 573 Ca -0.03 -0.34 -0.02 0.00 0.47 0.00 0.00 55.06 55.14 3kr4 s HIS 573 Cb -0.04 -0.84 0.03 0.00 -0.13 0.00 0.00 32.58 31.60 3kr4 s HIS 573 CO -0.02 -0.27 -0.04 0.42 -2.47 0.00 0.00 174.74 172.36 3kr4 s ILE 574 N 1.13 2.94 -0.34 0.89 1.01 0.20 -0.94 121.20 126.08 3kr4 s ILE 574 Ca -0.07 -1.14 -0.17 0.00 0.00 0.00 0.00 60.65 59.27 3kr4 s ILE 574 Cb -0.14 -2.56 -0.01 0.00 0.01 0.00 0.00 42.46 39.76 3kr4 s ILE 574 CO -0.01 0.09 0.47 -0.62 0.00 0.00 0.00 174.94 174.87 3kr4 s ASP 575 N 1.30 6.28 -0.11 3.58 -1.08 -0.00 -1.32 116.67 125.32 3kr4 s ASP 575 Ca -0.02 -0.07 0.14 0.00 -0.52 0.00 0.00 52.55 52.08 3kr4 s ASP 575 Cb -0.18 -2.25 0.39 0.00 -1.46 0.00 0.00 42.92 39.42 3kr4 s ASP 575 CO -0.03 -0.43 1.29 2.30 0.52 0.00 0.00 175.17 178.82 3kr4 n ILE 576 N 5.36 1.81 -0.04 4.11 -5.35 0.58 -2.55 119.36 123.27 3kr4 n ILE 576 Ca -0.06 -1.68 0.16 0.00 -0.27 0.00 0.00 62.75 60.90 3kr4 n ILE 576 Cb 0.49 -0.02 0.59 0.00 -1.74 0.00 0.00 39.64 38.97 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 1.34 2.25 0.00 -1.28 0.00 -1.84 -1.37 119.26 118.36 3kr4 h ALA 577 Ca 0.00 -0.01 -0.09 0.00 0.00 0.00 0.00 54.91 54.81 3kr4 h ALA 577 Cb 1.12 -0.02 -0.02 0.00 0.00 0.00 0.00 17.79 18.87 3kr4 h ALA 577 CO 0.11 -0.40 -1.08 0.78 0.00 0.00 0.00 179.25 178.66 3kr4 h GLY 578 N 0.20 0.00 0.00 0.00 0.00 -1.83 -3.40 103.07 98.04 3kr4 h GLY 578 Ca 0.27 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.60 3kr4 h GLY 578 CO -0.05 0.00 -1.27 1.55 0.00 0.00 0.00 176.54 176.77 3kr4 n VAL 579 N -2.86 0.00 -0.14 4.60 3.14 -0.92 -4.11 118.33 118.05 3kr4 n VAL 579 Ca -0.04 -0.27 -0.11 0.00 -2.96 0.00 0.00 64.34 60.96 3kr4 n VAL 579 Cb 0.71 0.49 -0.01 0.00 -1.06 0.00 0.00 33.84 33.96 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 0.76 -3.44 6.55 0.87 -1.48 -3.43 113.55 113.38 3kr4 h SER 580 Ca 0.00 -0.34 -0.63 0.00 -1.23 0.00 0.00 61.79 59.59 3kr4 h SER 580 Cb 0.52 -0.20 -0.18 0.00 -0.44 0.00 0.00 62.40 62.10 3kr4 h SER 580 CO 0.00 0.91 -0.58 0.86 -0.53 0.00 0.00 176.83 177.49 3kr4 s TRP 581 N -4.89 3.19 -0.95 2.24 -0.11 -1.26 -1.04 118.94 116.11 3kr4 s TRP 581 Ca -0.13 -0.08 -0.24 0.00 1.22 0.00 0.00 56.10 56.88 3kr4 s TRP 581 Cb 0.10 -2.14 0.05 0.00 -1.50 0.00 0.00 33.47 29.98 3kr4 s TRP 581 CO 0.81 -0.03 1.39 1.21 -4.62 0.00 0.00 176.95 175.71 3kr4 s ASN 582 N 0.83 6.43 0.22 5.86 3.84 0.26 -4.88 114.94 127.50 3kr4 s ASN 582 Ca 0.04 -1.28 -0.09 0.00 0.21 0.00 0.00 52.86 51.74 3kr4 s ASN 582 Cb -0.14 -2.55 0.17 0.00 -0.55 0.00 0.00 41.25 38.18 3kr4 s ASN 582 CO 0.02 -1.55 1.84 -0.26 -2.79 0.00 0.00 177.10 174.36 3kr4 h PHE 583 N 9.78 1.11 -0.10 0.43 -1.00 -1.97 0.20 116.94 125.40 3kr4 h PHE 583 Ca 0.09 -0.02 -0.02 0.00 2.81 0.00 0.00 57.97 60.83 3kr4 h PHE 583 Cb 1.02 -0.36 -0.00 0.00 3.61 0.00 0.00 35.95 40.22 3kr4 h PHE 583 CO 1.24 0.77 -0.00 -0.22 -1.61 0.00 0.00 178.31 178.48 3kr4 h LYS 584 N 1.12 0.18 -0.00 1.51 3.64 -1.95 -3.04 116.57 118.04 3kr4 h LYS 584 Ca 0.29 -0.06 0.00 0.00 -1.27 0.00 0.00 60.65 59.61 3kr4 h LYS 584 Cb 0.02 -0.02 0.00 0.00 -0.41 0.00 0.00 32.23 31.83 3kr4 h LYS 584 CO -0.05 0.45 -0.02 0.00 -2.27 0.00 0.00 179.45 177.56 3kr4 n ALA 585 N -2.30 2.47 -3.05 5.00 0.00 -1.07 -4.93 120.51 116.63 3kr4 n ALA 585 Ca -0.06 -0.14 -0.17 0.00 0.00 0.00 0.00 53.44 53.07 3kr4 n ALA 585 Cb 0.21 -1.47 0.04 0.00 0.00 0.00 0.00 19.45 18.23 3kr4 n ALA 585 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.50 178.04 3kr4 n ARG 586 N -1.35 -4.70 -3.81 0.00 1.74 0.69 -5.00 116.66 104.23 3kr4 n ARG 586 Ca 0.11 0.65 -0.09 0.00 -0.77 0.00 0.00 57.85 57.75 3kr4 n ARG 586 Cb 0.28 -5.02 -0.05 0.00 -1.02 0.00 0.00 32.46 26.65 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 -5.67 1.35 0.80 5.56 -2.85 -1.10 -5.03 119.74 112.81 3kr4 s LYS 587 Ca 0.32 -0.96 -0.11 0.00 -1.00 0.00 0.00 55.97 54.22 3kr4 s LYS 587 Cb -0.14 0.49 0.07 0.00 -2.06 0.00 0.00 37.83 36.18 3kr4 s LYS 587 CO 0.40 -0.56 1.10 -2.14 0.10 0.00 0.00 175.35 174.25 3kr4 s PRO 588 N -3.90 2.07 -0.01 1.78 0.02 -1.26 -0.57 135.00 133.12 3kr4 s PRO 588 Ca 0.12 0.62 0.22 0.00 0.02 0.00 0.00 61.00 61.97 3kr4 s PRO 588 Cb -0.00 -1.92 -0.25 0.00 0.02 0.00 0.00 34.50 32.35 3kr4 s PRO 588 CO -0.01 -1.62 0.74 1.63 -0.33 0.00 0.00 177.00 177.41 3kr4 n LYS 589 N -3.43 0.29 -3.18 5.54 5.02 -0.21 -4.65 118.16 117.54 3kr4 n LYS 589 Ca 0.07 -0.08 -0.21 0.00 -2.02 0.00 0.00 58.31 56.07 3kr4 n LYS 589 Cb 0.56 -1.52 0.05 0.00 -0.02 0.00 0.00 35.03 34.11 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 1.39 -0.39 3.74 0.72 0.00 -1.26 -4.93 105.19 104.46 3kr4 n GLY 590 Ca 0.01 0.09 -0.41 0.00 0.00 0.00 0.00 46.02 45.70 3kr4 n GLY 590 CO 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 173.32 173.20 3kr4 s PHE 591 N -3.19 3.07 0.00 1.61 5.36 -1.26 -3.50 117.98 120.06 3kr4 s PHE 591 Ca 0.39 1.05 0.00 0.00 -0.96 0.00 0.00 56.93 57.41 3kr4 s PHE 591 Cb -0.17 -3.78 0.00 0.00 -0.34 0.00 0.00 43.02 38.73 3kr4 s PHE 591 CO 0.48 -2.53 0.00 0.41 -1.46 0.00 0.00 175.22 172.11 3kr4 n GLY 592 N 2.29 1.74 0.17 13.12 0.00 -1.26 -4.68 105.19 116.57 3kr4 n GLY 592 Ca 0.07 -0.10 -0.10 0.00 0.00 0.00 0.00 46.02 45.89 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 0.66 -0.15 1.61 2.07 -1.75 0.66 116.25 119.35 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 0.66 -0.01 0.00 -1.52 0.00 0.00 31.29 30.43 3kr4 h VAL 593 CO 0.00 0.00 -0.60 0.03 0.02 0.00 0.00 177.57 177.02 3kr4 h ARG 594 N -0.17 0.51 0.47 1.57 3.08 -1.90 -0.62 114.38 117.32 3kr4 h ARG 594 Ca 0.07 -0.34 -0.02 0.00 0.07 0.00 0.00 59.98 59.76 3kr4 h ARG 594 Cb 0.27 0.05 0.00 0.00 0.08 0.00 0.00 29.97 30.38 3kr4 h ARG 594 CO -0.19 0.96 -0.24 1.25 -1.07 0.00 0.00 179.97 180.68 3kr4 h LEU 595 N 0.38 -0.57 -0.50 3.04 5.85 -1.79 -0.29 115.31 121.42 3kr4 h LEU 595 Ca -0.00 0.02 0.01 0.00 0.84 0.00 0.00 57.88 58.74 3kr4 h LEU 595 Cb 1.15 0.15 -0.03 0.00 0.37 0.00 0.00 40.66 42.31 3kr4 h LEU 595 CO 0.11 -0.40 0.33 -0.07 -0.34 0.00 0.00 178.44 178.07 3kr4 h LEU 596 N -0.65 0.58 -0.50 2.25 3.38 -0.81 -0.87 115.31 118.68 3kr4 h LEU 596 Ca -0.06 -0.01 -0.01 0.00 0.09 0.00 0.00 57.88 57.88 3kr4 h LEU 596 Cb 0.51 -0.14 -0.02 0.00 0.09 0.00 0.00 40.66 41.09 3kr4 h LEU 596 CO 0.10 0.42 0.26 0.74 0.09 0.00 0.00 178.44 180.05 3kr4 h THR 597 N 0.68 1.18 -0.63 0.22 2.02 -1.06 -0.79 112.91 114.53 3kr4 h THR 597 Ca 0.18 -0.48 0.00 0.00 0.77 0.00 0.00 66.41 66.89 3kr4 h THR 597 Cb -0.08 0.58 -0.03 0.00 -1.74 0.00 0.00 68.15 66.88 3kr4 h THR 597 CO -0.04 0.20 0.40 -0.33 0.37 0.00 0.00 175.52 176.12 3kr4 h GLU 598 N 0.67 0.84 -0.03 6.66 4.39 -0.87 0.62 114.58 126.85 3kr4 h GLU 598 Ca 0.18 -0.06 0.01 0.00 0.34 0.00 0.00 59.36 59.83 3kr4 h GLU 598 Cb 0.07 -0.18 -0.01 0.00 -0.10 0.00 0.00 28.75 28.53 3kr4 h GLU 598 CO -0.03 0.57 -0.04 0.35 -1.16 0.00 0.00 179.01 178.70 3kr4 h PHE 599 N 0.86 -0.09 0.21 4.33 3.57 -0.44 -0.25 116.94 125.13 3kr4 h PHE 599 Ca 0.23 0.01 -0.01 0.00 3.53 0.00 0.00 57.97 61.72 3kr4 h PHE 599 Cb -0.07 0.04 0.00 0.00 2.79 0.00 0.00 35.95 38.71 3kr4 h PHE 599 CO 0.00 -0.06 -0.10 0.28 -2.23 0.00 0.00 178.31 176.20 3kr4 h VAL 600 N -0.05 0.81 -0.80 1.41 2.07 -0.80 -2.73 116.25 116.16 3kr4 h VAL 600 Ca 0.03 -0.10 -0.05 0.00 0.82 0.00 0.00 66.70 67.40 3kr4 h VAL 600 Cb 0.09 0.87 -0.03 0.00 -1.52 0.00 0.00 31.29 30.70 3kr4 h VAL 600 CO -0.06 0.02 0.31 -0.07 0.02 0.00 0.00 177.57 177.79 3kr4 h LEU 601 N -0.33 1.11 -0.10 2.57 4.07 -0.77 -2.43 115.31 119.42 3kr4 h LEU 601 Ca -0.03 -0.18 0.00 0.00 0.08 0.00 0.00 57.88 57.75 3kr4 h LEU 601 Cb 0.26 -0.29 0.00 0.00 1.08 0.00 0.00 40.66 41.71 3kr4 h LEU 601 CO 0.05 0.98 -0.15 0.59 -1.08 0.00 0.00 178.44 178.83 3kr4 n ASN 602 N -4.27 0.31 -0.50 -0.43 4.13 -0.12 -5.07 115.26 109.32 3kr4 n ASN 602 Ca 0.07 -0.17 0.14 0.00 1.68 0.00 0.00 54.58 56.30 3kr4 n ASN 602 Cb 0.19 -0.15 0.51 0.00 -1.54 0.00 0.00 39.78 38.80 3kr4 n ASN 602 CO 0.00 0.00 0.00 -0.67 0.28 0.00 0.00 177.26 176.87