#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 4.41 -0.22 1.43 8.01 -1.26 -4.90 118.70 126.17 3kr4 s GLU 87 Ca 0.00 1.98 -0.27 0.00 0.01 0.00 0.00 54.97 56.69 3kr4 s GLU 87 Cb 0.00 -3.23 -0.00 0.00 -4.31 0.00 0.00 34.13 26.59 3kr4 s GLU 87 CO 0.00 -0.25 0.92 0.08 0.01 0.00 0.00 175.26 176.03 3kr4 s VAL 88 N 0.38 4.78 0.52 2.63 1.01 -1.26 -5.01 120.40 123.45 3kr4 s VAL 88 Ca 0.57 1.79 -0.20 0.00 0.00 0.00 0.00 61.98 64.15 3kr4 s VAL 88 Cb -0.35 -4.21 -0.07 0.00 0.00 0.00 0.00 36.38 31.76 3kr4 s VAL 88 CO 0.35 -0.10 1.09 -2.16 0.00 0.00 0.00 175.10 174.29 3kr4 s PRO 89 N 2.82 3.52 0.14 2.72 0.04 -1.26 -4.98 135.00 138.00 3kr4 s PRO 89 Ca 0.40 1.51 0.07 0.00 0.04 0.00 0.00 61.00 63.02 3kr4 s PRO 89 Cb -0.16 -2.04 -0.04 0.00 0.04 0.00 0.00 34.50 32.31 3kr4 s PRO 89 CO 0.08 -0.69 -0.17 -0.65 0.04 0.00 0.00 177.00 175.61 3kr4 s GLN 90 N -3.28 1.13 -0.21 4.56 -0.21 -1.26 -5.04 119.66 115.36 3kr4 s GLN 90 Ca 0.71 -1.29 -0.01 0.00 0.02 0.00 0.00 55.36 54.78 3kr4 s GLN 90 Cb -0.21 -1.14 -0.20 0.00 1.00 0.00 0.00 33.01 32.46 3kr4 s GLN 90 CO 0.24 0.23 -0.01 0.28 -2.12 0.00 0.00 175.29 173.92 3kr4 n VAL 91 N 0.53 1.60 -4.38 1.09 0.31 -1.26 -4.98 118.33 111.25 3kr4 n VAL 91 Ca -0.15 -0.60 -0.19 0.00 -0.01 0.00 0.00 64.34 63.39 3kr4 n VAL 91 Cb 0.56 -1.54 -0.10 0.00 -0.91 0.00 0.00 33.84 31.85 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 -2.53 1.48 -0.27 2.52 -7.23 -1.26 -5.03 120.40 108.08 3kr4 s VAL 92 Ca -0.30 -2.11 0.26 0.00 -1.81 0.00 0.00 61.98 58.01 3kr4 s VAL 92 Cb 0.08 -2.31 0.28 0.00 0.56 0.00 0.00 36.38 34.99 3kr4 s VAL 92 CO 0.66 -0.39 1.79 0.77 -0.31 0.00 0.00 175.10 177.62 3kr4 h SER 93 N 2.41 0.00 0.49 4.85 4.64 -2.03 -1.68 113.55 122.22 3kr4 h SER 93 Ca -0.39 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 60.93 3kr4 h SER 93 Cb 1.23 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.32 3kr4 h SER 93 CO 0.65 0.00 -0.19 0.18 -0.87 0.00 0.00 176.83 176.60 3kr4 n LEU 94 N -2.44 0.47 -4.72 5.97 4.77 -1.26 -4.85 117.00 114.94 3kr4 n LEU 94 Ca 0.01 0.06 -0.42 0.00 -0.03 0.00 0.00 56.01 55.63 3kr4 n LEU 94 Cb 0.20 -0.24 -0.03 0.00 -2.33 0.00 0.00 43.42 41.02 3kr4 n LEU 94 CO 0.19 0.09 1.05 -1.81 -1.33 0.00 0.00 177.39 175.59 3kr4 s ASP 95 N -2.68 6.82 0.46 -1.43 1.01 -0.64 -4.97 116.67 115.24 3kr4 s ASP 95 Ca 0.22 2.38 -0.25 0.00 0.71 0.00 0.00 52.55 55.61 3kr4 s ASP 95 Cb 0.19 -2.60 -0.08 0.00 1.01 0.00 0.00 42.92 41.45 3kr4 s ASP 95 CO 0.54 -0.63 1.38 -2.65 0.21 0.00 0.00 175.17 174.02 3kr4 n PRO 96 N 3.51 2.08 -0.05 8.23 -0.02 -1.26 -4.97 135.00 142.52 3kr4 n PRO 96 Ca 0.10 0.75 0.02 0.00 -2.02 0.00 0.00 63.50 62.34 3kr4 n PRO 96 Cb 0.42 -2.56 0.05 0.00 -0.02 0.00 0.00 33.50 31.39 3kr4 n PRO 96 CO 0.00 0.00 0.00 0.25 1.98 0.00 0.00 175.50 177.73 3kr4 n THR 97 N -0.34 0.85 -3.79 3.45 -2.24 -1.26 -4.85 114.28 106.09 3kr4 n THR 97 Ca 0.06 -0.92 -0.09 0.00 -2.27 0.00 0.00 64.05 60.83 3kr4 n THR 97 Cb 0.41 0.59 -0.03 0.00 -2.10 0.00 0.00 70.33 69.20 3kr4 n THR 97 CO 0.00 0.00 0.00 -0.94 -0.57 0.00 0.00 175.07 173.56 3kr4 s SER 98 N -0.90 -0.27 -0.10 3.42 1.04 -1.26 -4.70 113.70 110.93 3kr4 s SER 98 Ca 0.07 -0.54 -0.23 0.00 0.48 0.00 0.00 55.95 55.73 3kr4 s SER 98 Cb 0.04 0.64 -0.03 0.00 0.10 0.00 0.00 66.02 66.77 3kr4 s SER 98 CO 0.05 -1.17 0.70 -0.63 0.98 0.00 0.00 173.24 173.17 3kr4 s ILE 99 N -3.90 5.03 0.14 -1.02 1.01 -1.26 -4.86 121.20 116.35 3kr4 s ILE 99 Ca 0.11 1.41 -0.30 0.00 0.00 0.00 0.00 60.65 61.87 3kr4 s ILE 99 Cb -0.03 -4.03 -0.07 0.00 0.01 0.00 0.00 42.46 38.34 3kr4 s ILE 99 CO 0.02 0.20 1.22 -2.16 0.00 0.00 0.00 174.94 174.22 3kr4 s PRO 100 N 1.14 4.45 -0.05 2.79 0.04 -1.26 -5.00 135.00 137.11 3kr4 s PRO 100 Ca 0.36 1.87 0.01 0.00 0.04 0.00 0.00 61.00 63.28 3kr4 s PRO 100 Cb -0.17 -3.27 0.02 0.00 0.04 0.00 0.00 34.50 31.12 3kr4 s PRO 100 CO 0.16 -0.18 -0.06 0.42 0.04 0.00 0.00 177.00 177.37 3kr4 s ILE 101 N 0.40 0.68 -0.25 0.56 1.01 -1.26 -4.98 121.20 117.36 3kr4 s ILE 101 Ca 0.56 -0.22 -0.08 0.00 0.00 0.00 0.00 60.65 60.91 3kr4 s ILE 101 Cb -0.32 -0.67 -0.03 0.00 0.01 0.00 0.00 42.46 41.44 3kr4 s ILE 101 CO 0.34 0.25 0.09 -1.83 0.00 0.00 0.00 174.94 173.80 3kr4 s GLU 102 N 0.81 3.76 -0.17 2.79 -1.05 -1.26 -4.97 118.70 118.61 3kr4 s GLU 102 Ca -0.12 -0.43 -0.14 0.00 -0.15 0.00 0.00 54.97 54.13 3kr4 s GLU 102 Cb -0.15 -3.38 -0.09 0.00 -0.44 0.00 0.00 34.13 30.07 3kr4 s GLU 102 CO 0.01 -0.13 -0.06 0.66 0.95 0.00 0.00 175.26 176.69 3kr4 n TYR 103 N 4.78 0.89 -2.47 4.83 4.02 -1.26 -4.76 117.16 123.20 3kr4 n TYR 103 Ca -0.16 0.39 -0.41 0.00 -0.01 0.00 0.00 57.90 57.71 3kr4 n TYR 103 Cb 0.52 -0.88 -0.03 0.00 -0.02 0.00 0.00 39.34 38.93 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 -6.18 6.10 0.31 7.72 0.01 -1.26 -5.00 114.94 116.64 3kr4 s ASN 104 Ca -0.21 -0.12 0.07 0.00 -0.71 0.00 0.00 52.86 51.89 3kr4 s ASN 104 Cb 0.04 -2.55 -0.02 0.00 0.41 0.00 0.00 41.25 39.13 3kr4 s ASN 104 CO 0.36 -1.82 0.37 0.42 -1.51 0.00 0.00 177.10 174.93 3kr4 s THR 105 N 6.05 4.14 0.51 1.60 -4.23 -1.26 -4.98 115.64 117.47 3kr4 s THR 105 Ca 0.43 -1.14 0.29 0.00 -1.18 0.00 0.00 61.69 60.09 3kr4 s THR 105 Cb -0.09 -3.41 0.33 0.00 1.34 0.00 0.00 72.50 70.66 3kr4 s THR 105 CO 0.19 -0.21 2.17 -0.65 -0.54 0.00 0.00 174.62 175.59 3kr4 h PRO 106 N 1.10 0.00 -0.94 3.99 0.11 -1.99 0.22 132.00 134.49 3kr4 h PRO 106 Ca -0.47 0.00 0.02 0.00 0.11 0.00 0.00 66.00 65.66 3kr4 h PRO 106 Cb 1.25 0.00 -0.05 0.00 0.11 0.00 0.00 31.00 32.31 3kr4 h PRO 106 CO 0.56 0.06 0.62 0.82 -0.21 0.00 0.00 178.00 179.85 3kr4 h ILE 107 N 0.00 1.21 0.00 4.15 1.08 -1.94 -2.39 117.51 119.62 3kr4 h ILE 107 Ca -0.00 -0.42 -0.01 0.00 -0.39 0.00 0.00 64.86 64.04 3kr4 h ILE 107 Cb 0.16 -0.13 -0.00 0.00 -3.07 0.00 0.00 36.82 33.77 3kr4 h ILE 107 CO 0.01 0.23 -0.03 0.45 -0.69 0.00 0.00 178.15 178.11 3kr4 h HIS 108 N 1.24 0.00 0.00 1.37 3.86 -1.33 -1.99 115.15 118.30 3kr4 h HIS 108 Ca 0.35 0.00 0.00 0.00 -1.16 0.00 0.00 60.37 59.56 3kr4 h HIS 108 Cb -0.09 0.00 0.00 0.00 1.06 0.00 0.00 27.41 28.38 3kr4 h HIS 108 CO -0.00 0.03 0.00 -0.25 0.86 0.00 0.00 177.93 178.57 3kr4 n ASP 109 N -4.33 0.00 -4.64 2.45 8.00 -0.90 -4.79 116.55 112.33 3kr4 n ASP 109 Ca -0.03 -0.02 -0.43 0.00 0.71 0.00 0.00 54.79 55.03 3kr4 n ASP 109 Cb 0.12 -0.31 -0.02 0.00 -0.02 0.00 0.00 41.12 40.88 3kr4 n ASP 109 CO 0.00 0.00 0.00 -0.63 -0.39 0.00 0.00 177.20 176.18 3kr4 s ILE 110 N -2.63 4.58 -0.22 0.53 1.01 -0.75 -4.81 121.20 118.92 3kr4 s ILE 110 Ca 0.24 1.69 -0.29 0.00 0.00 0.00 0.00 60.65 62.28 3kr4 s ILE 110 Cb 0.18 -4.36 0.01 0.00 0.01 0.00 0.00 42.46 38.29 3kr4 s ILE 110 CO 0.41 -0.40 1.09 -0.54 0.00 0.00 0.00 174.94 175.51 3kr4 s LYS 111 N 3.48 4.24 -0.14 2.79 1.02 -0.31 -4.86 119.74 125.96 3kr4 s LYS 111 Ca 0.43 1.41 -0.03 0.00 0.02 0.00 0.00 55.97 57.80 3kr4 s LYS 111 Cb -0.13 -3.67 -0.03 0.00 -0.52 0.00 0.00 37.83 33.48 3kr4 s LYS 111 CO 0.14 -0.67 -0.03 0.08 -0.92 0.00 0.00 175.35 173.95 3kr4 s VAL 112 N 3.30 4.01 -0.03 3.17 1.01 -1.26 -0.47 120.40 130.13 3kr4 s VAL 112 Ca 0.46 -0.33 0.02 0.00 0.00 0.00 0.00 61.98 62.14 3kr4 s VAL 112 Cb -0.16 -2.74 0.01 0.00 0.00 0.00 0.00 36.38 33.48 3kr4 s VAL 112 CO 0.08 0.52 -0.10 -1.10 0.00 0.00 0.00 175.10 174.51 3kr4 s GLN 113 N 0.06 1.12 -0.17 2.72 -1.52 -0.02 -4.99 119.66 116.86 3kr4 s GLN 113 Ca 0.01 -0.33 -0.02 0.00 -1.95 0.00 0.00 55.36 53.07 3kr4 s GLN 113 Cb -0.13 -1.02 -0.01 0.00 -0.22 0.00 0.00 33.01 31.63 3kr4 s GLN 113 CO 0.02 0.09 -0.10 0.08 -0.25 0.00 0.00 175.29 175.14 3kr4 s VAL 114 N 0.32 3.08 0.15 1.09 1.01 -1.26 -0.42 120.40 124.36 3kr4 s VAL 114 Ca -0.06 -0.62 0.11 0.00 0.00 0.00 0.00 61.98 61.41 3kr4 s VAL 114 Cb -0.10 -2.34 -0.04 0.00 0.00 0.00 0.00 36.38 33.89 3kr4 s VAL 114 CO 0.01 0.48 -0.25 -0.31 0.00 0.00 0.00 175.10 175.03 3kr4 s TYR 115 N 0.94 2.33 0.04 5.22 1.51 0.97 -4.96 117.35 123.39 3kr4 s TYR 115 Ca -0.02 -0.37 -0.30 0.00 -1.01 0.00 0.00 57.07 55.37 3kr4 s TYR 115 Cb -0.15 -1.23 -0.05 0.00 -0.11 0.00 0.00 41.96 40.43 3kr4 s TYR 115 CO -0.00 0.39 1.14 0.34 -1.11 0.00 0.00 175.55 176.31 3kr4 s ASP 116 N -2.24 7.15 0.48 2.29 2.15 -1.26 -1.97 116.67 123.27 3kr4 s ASP 116 Ca 0.16 1.91 0.21 0.00 0.43 0.00 0.00 52.55 55.26 3kr4 s ASP 116 Cb -0.09 -2.58 1.20 0.00 -0.30 0.00 0.00 42.92 41.15 3kr4 s ASP 116 CO 0.07 -0.42 2.02 -0.29 -0.17 0.00 0.00 175.17 176.38 3kr4 h ILE 117 N 4.62 0.86 0.00 4.11 2.10 -1.73 -2.42 117.51 125.05 3kr4 h ILE 117 Ca -0.41 -0.65 -0.03 0.00 1.08 0.00 0.00 64.86 64.86 3kr4 h ILE 117 Cb 1.21 1.38 -0.00 0.00 -1.09 0.00 0.00 36.82 38.31 3kr4 h ILE 117 CO 0.80 0.17 -0.14 0.11 -1.08 0.00 0.00 178.15 178.01 3kr4 h LYS 118 N 0.00 0.00 0.00 2.19 1.57 -1.92 0.39 116.57 118.80 3kr4 h LYS 118 Ca -0.00 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.78 3kr4 h LYS 118 Cb 0.36 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.67 3kr4 h LYS 118 CO 0.02 0.14 0.00 0.41 -0.57 0.00 0.00 179.45 179.45 3kr4 n GLY 119 N -0.66 -0.86 0.00 3.86 0.00 -0.91 -5.00 105.19 101.62 3kr4 n GLY 119 Ca -0.02 -0.10 0.00 0.00 0.00 0.00 0.00 46.02 45.91 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 0.31 -2.20 3.66 -0.02 0.00 0.13 -4.97 105.19 102.09 3kr4 n GLY 120 Ca 0.10 -1.48 -0.35 0.00 0.00 0.00 0.00 46.02 44.29 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 0.08 6.82 -0.02 0.00 0.01 -1.26 0.87 114.94 121.45 3kr4 s ASN 122 Ca 0.05 0.98 0.13 0.00 -0.71 0.00 0.00 52.86 53.32 3kr4 s ASN 122 Cb -0.12 -2.31 -0.20 0.00 0.41 0.00 0.00 41.25 39.02 3kr4 s ASN 122 CO 0.01 0.09 0.32 0.52 -1.51 0.00 0.00 177.10 176.53 3kr4 n VAL 123 N 2.99 0.00 0.00 1.60 0.31 -1.26 -4.90 118.33 117.07 3kr4 n VAL 123 Ca -0.08 -0.29 0.00 0.00 -0.01 0.00 0.00 64.34 63.96 3kr4 n VAL 123 Cb 0.51 0.28 0.00 0.00 -0.91 0.00 0.00 33.84 33.72 3kr4 n VAL 123 CO 0.00 0.00 0.00 -1.84 -1.32 0.00 0.00 176.83 173.67 3kr4 n GLU 124 N -1.90 0.00 -3.52 5.55 0.28 -1.26 -4.79 120.64 115.00 3kr4 n GLU 124 Ca -0.02 0.00 -0.09 0.00 -0.16 0.00 0.00 57.16 56.89 3kr4 n GLU 124 Cb 0.33 0.00 -0.03 0.00 1.43 0.00 0.00 31.44 33.18 3kr4 n GLU 124 CO 0.00 0.00 0.00 -2.00 -0.16 0.00 0.00 177.13 174.97 3kr4 s GLU 125 N 0.00 0.75 5.96 3.44 2.12 -1.26 -4.88 118.70 124.83 3kr4 s GLU 125 Ca 0.00 -0.19 0.00 0.00 0.36 0.00 0.00 54.97 55.14 3kr4 s GLU 125 Cb 0.00 0.35 0.00 0.00 0.26 0.00 0.00 34.13 34.74 3kr4 s GLU 125 CO 0.00 -0.31 0.00 0.41 -0.54 0.00 0.00 175.26 174.82 3kr4 n GLY 126 N -0.02 3.20 3.15 -1.50 0.00 -1.26 -4.61 105.19 104.15 3kr4 n GLY 126 Ca -0.09 -0.15 -0.31 0.00 0.00 0.00 0.00 46.02 45.47 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 1.97 -0.22 0.99 2.96 -0.04 -2.74 118.68 121.60 3kr4 s LEU 127 Ca 0.00 -0.52 -0.03 0.00 -0.22 0.00 0.00 54.13 53.36 3kr4 s LEU 127 Cb 0.00 -1.29 -0.01 0.00 0.50 0.00 0.00 46.19 45.39 3kr4 s LEU 127 CO 0.00 0.09 -0.05 -0.89 -1.32 0.00 0.00 176.35 174.18 3kr4 s THR 128 N 0.64 3.26 -0.16 3.68 2.01 -0.29 -0.26 115.64 124.52 3kr4 s THR 128 Ca -0.13 -0.54 -0.01 0.00 0.31 0.00 0.00 61.69 61.33 3kr4 s THR 128 Cb -0.16 -2.48 -0.01 0.00 0.01 0.00 0.00 72.50 69.85 3kr4 s THR 128 CO 0.03 0.43 -0.11 -0.63 -0.69 0.00 0.00 174.62 173.65 3kr4 s ILE 129 N 1.46 3.07 -0.16 1.82 -1.09 0.90 -0.74 121.20 126.46 3kr4 s ILE 129 Ca 0.06 -0.63 -0.17 0.00 -2.23 0.00 0.00 60.65 57.67 3kr4 s ILE 129 Cb -0.14 -2.32 -0.04 0.00 -1.58 0.00 0.00 42.46 38.38 3kr4 s ILE 129 CO -0.04 0.50 0.46 -0.36 -1.23 0.00 0.00 174.94 174.27 3kr4 s PHE 130 N 0.73 3.45 -0.42 3.97 0.40 -0.51 0.03 117.98 125.64 3kr4 s PHE 130 Ca -0.05 0.79 -0.21 0.00 -0.60 0.00 0.00 56.93 56.86 3kr4 s PHE 130 Cb -0.15 -2.56 0.02 0.00 0.51 0.00 0.00 43.02 40.84 3kr4 s PHE 130 CO 0.02 0.07 0.67 -0.51 0.70 0.00 0.00 175.22 176.17 3kr4 s LEU 131 N 0.99 4.38 -0.06 -0.37 1.43 0.00 -1.74 118.68 123.32 3kr4 s LEU 131 Ca 0.24 -0.16 0.05 0.00 -1.03 0.00 0.00 54.13 53.23 3kr4 s LEU 131 Cb -0.15 -2.79 -0.01 0.00 0.03 0.00 0.00 46.19 43.27 3kr4 s LEU 131 CO 0.09 -0.75 -0.22 0.68 0.23 0.00 0.00 176.35 176.38 3kr4 s VAL 132 N 2.88 1.82 0.27 -1.59 -7.23 -1.01 -1.64 120.40 113.90 3kr4 s VAL 132 Ca 0.24 -0.93 0.00 0.00 -1.81 0.00 0.00 61.98 59.49 3kr4 s VAL 132 Cb -0.14 -1.55 0.00 0.00 0.56 0.00 0.00 36.38 35.26 3kr4 s VAL 132 CO 0.18 0.51 0.02 -0.46 -0.31 0.00 0.00 175.10 175.04 3kr4 n ASN 133 N 3.08 2.67 -3.04 4.85 6.94 -1.26 0.20 115.26 128.69 3kr4 n ASN 133 Ca -0.18 -2.15 -0.13 0.00 -0.02 0.00 0.00 54.58 52.10 3kr4 n ASN 133 Cb 0.52 0.17 -0.04 0.00 -2.36 0.00 0.00 39.78 38.08 3kr4 n ASN 133 CO 0.00 0.00 0.00 0.21 -1.03 0.00 0.00 177.26 176.44 3kr4 s ASN 134 N -2.48 -0.25 0.00 0.53 3.84 -0.63 -4.79 114.94 111.16 3kr4 s ASN 134 Ca 0.01 -2.17 0.00 0.00 0.21 0.00 0.00 52.86 50.91 3kr4 s ASN 134 Cb -0.00 0.97 0.00 0.00 -0.55 0.00 0.00 41.25 41.67 3kr4 s ASN 134 CO 0.01 -0.11 0.35 -2.65 -2.79 0.00 0.00 177.10 171.91 3kr4 n PRO 135 N 3.05 0.00 0.00 0.43 -0.02 -1.26 -4.44 135.00 132.77 3kr4 n PRO 135 Ca 0.22 0.00 0.00 0.00 -2.02 0.00 0.00 63.50 61.70 3kr4 n PRO 135 Cb 0.52 -1.33 0.00 0.00 -0.02 0.00 0.00 33.50 32.68 3kr4 n PRO 135 CO 0.00 0.00 0.00 0.36 1.98 0.00 0.00 175.50 177.84 3kr4 n LYS 137 N 2.61 0.00 0.00 -0.52 2.85 -1.26 -4.96 118.16 116.88 3kr4 n LYS 137 Ca 0.00 0.00 0.00 0.00 -1.05 0.00 0.00 58.31 57.26 3kr4 n LYS 137 Cb 0.00 0.00 0.00 0.00 -0.65 0.00 0.00 35.03 34.38 3kr4 n LYS 137 CO 0.00 0.00 0.00 -0.85 -0.05 0.00 0.00 177.40 176.50 3kr4 n GLU 138 N 0.00 0.00 -2.52 -1.58 0.28 -1.26 -1.12 120.64 114.43 3kr4 n GLU 138 Ca 0.00 0.00 -0.41 0.00 -0.16 0.00 0.00 57.16 56.59 3kr4 n GLU 138 Cb 0.00 0.00 0.02 0.00 1.43 0.00 0.00 31.44 32.89 3kr4 n GLU 138 CO 0.00 0.00 0.00 0.09 -0.16 0.00 0.00 177.13 177.06 3kr4 n ASN 139 N -1.89 7.45 -4.55 -1.84 3.02 -1.26 -4.59 115.26 111.60 3kr4 n ASN 139 Ca 0.00 -3.64 -0.29 0.00 -0.03 0.00 0.00 54.58 50.62 3kr4 n ASN 139 Cb 0.00 -1.19 0.23 0.00 -0.61 0.00 0.00 39.78 38.21 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 -1.13 1.59 0.83 7.41 0.00 -0.28 -4.47 107.32 111.27 3kr4 s GLY 140 Ca 0.41 0.07 -0.11 0.00 0.00 0.00 0.00 44.72 45.10 3kr4 s GLY 140 CO -0.14 0.70 1.10 2.56 0.00 0.00 0.00 173.10 177.32 3kr4 s PRO 141 N -4.53 1.80 -0.12 2.90 0.04 -1.26 -2.02 135.00 131.82 3kr4 s PRO 141 Ca 0.68 1.11 -0.27 0.00 0.04 0.00 0.00 61.00 62.56 3kr4 s PRO 141 Cb -0.24 -1.85 -0.02 0.00 0.04 0.00 0.00 34.50 32.43 3kr4 s PRO 141 CO 0.63 -1.94 0.90 0.14 0.04 0.00 0.00 177.00 176.76 3kr4 s VAL 142 N -2.88 4.85 -0.10 -0.36 -7.23 -0.29 -4.57 120.40 109.81 3kr4 s VAL 142 Ca 0.62 1.81 0.00 0.00 -1.81 0.00 0.00 61.98 62.61 3kr4 s VAL 142 Cb -0.18 -4.21 0.02 0.00 0.56 0.00 0.00 36.38 32.57 3kr4 s VAL 142 CO 0.57 0.04 -0.09 -0.54 -0.31 0.00 0.00 175.10 174.77 3kr4 s LYS 143 N 1.91 1.65 0.02 4.82 1.02 -1.26 -4.30 119.74 123.59 3kr4 s LYS 143 Ca 0.43 -0.32 -0.30 0.00 0.02 0.00 0.00 55.97 55.80 3kr4 s LYS 143 Cb -0.18 -1.59 -0.04 0.00 -0.52 0.00 0.00 37.83 35.50 3kr4 s LYS 143 CO 0.16 -0.19 1.04 0.42 -0.92 0.00 0.00 175.35 175.86 3kr4 s ILE 144 N 1.42 4.65 -0.06 2.17 -1.09 -1.26 -4.95 121.20 122.08 3kr4 s ILE 144 Ca 0.00 1.91 0.13 0.00 -2.23 0.00 0.00 60.65 60.45 3kr4 s ILE 144 Cb -0.13 -4.22 -0.23 0.00 -1.58 0.00 0.00 42.46 36.29 3kr4 s ILE 144 CO -0.06 0.15 0.61 -1.54 -1.23 0.00 0.00 174.94 172.88 3kr4 n SER 145 N 3.87 0.83 -4.78 3.58 3.41 -1.26 -5.01 113.62 114.26 3kr4 n SER 145 Ca 0.07 0.38 -0.36 0.00 -0.26 0.00 0.00 58.87 58.70 3kr4 n SER 145 Cb 0.50 -0.00 -0.02 0.00 -0.26 0.00 0.00 64.21 64.43 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 -6.06 6.18 0.12 4.04 0.01 -1.26 -5.00 113.70 111.72 3kr4 s SER 146 Ca -0.05 2.13 -0.31 0.00 1.31 0.00 0.00 55.95 59.04 3kr4 s SER 146 Cb 0.08 -2.58 -0.07 0.00 0.21 0.00 0.00 66.02 63.65 3kr4 s SER 146 CO 0.82 -0.90 1.28 -0.54 0.41 0.00 0.00 173.24 174.31 3kr4 s LYS 147 N -2.96 4.40 -0.22 12.44 1.02 -1.26 -4.98 119.74 128.18 3kr4 s LYS 147 Ca 0.66 1.93 0.01 0.00 0.02 0.00 0.00 55.97 58.59 3kr4 s LYS 147 Cb -0.23 -3.28 0.03 0.00 -0.52 0.00 0.00 37.83 33.83 3kr4 s LYS 147 CO 0.28 -0.29 -0.14 0.08 -0.92 0.00 0.00 175.35 174.35 3kr4 s VAL 148 N 0.77 2.29 -0.51 3.17 1.01 -1.26 -0.27 120.40 125.59 3kr4 s VAL 148 Ca 0.59 -1.12 -0.07 0.00 0.00 0.00 0.00 61.98 61.38 3kr4 s VAL 148 Cb -0.33 -2.11 -0.21 0.00 0.00 0.00 0.00 36.38 33.73 3kr4 s VAL 148 CO 0.32 0.32 3.35 0.59 0.00 0.00 0.00 175.10 179.68 3kr4 n ASN 149 N 4.59 6.24 -3.65 3.32 3.02 0.25 -4.66 115.26 124.37 3kr4 n ASN 149 Ca -0.18 -2.49 -0.04 0.00 -0.03 0.00 0.00 54.58 51.84 3kr4 n ASN 149 Cb 0.47 -1.43 -0.06 0.00 -0.61 0.00 0.00 39.78 38.15 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 2.09 -1.02 0.07 6.41 2.15 -1.26 -4.78 116.67 120.33 3kr4 s ASP 150 Ca 0.66 1.53 -0.20 0.00 0.43 0.00 0.00 52.55 54.97 3kr4 s ASP 150 Cb 0.27 1.82 -0.10 0.00 -0.30 0.00 0.00 42.92 44.61 3kr4 s ASP 150 CO -0.02 -0.23 1.49 0.07 -0.17 0.00 0.00 175.17 176.31 3kr4 h LYS 151 N 7.51 0.37 0.05 4.34 2.10 -1.99 -0.65 116.57 128.30 3kr4 h LYS 151 Ca -0.24 -0.12 0.03 0.00 -2.00 0.00 0.00 60.65 58.31 3kr4 h LYS 151 Cb 1.16 -0.03 -0.05 0.00 -0.90 0.00 0.00 32.23 32.42 3kr4 h LYS 151 CO 0.13 0.58 -0.32 1.96 -2.00 0.00 0.00 179.45 179.81 3kr4 h GLN 152 N 0.12 -0.48 -0.52 0.07 1.08 -1.92 0.12 115.11 113.58 3kr4 h GLN 152 Ca 0.06 0.03 0.00 0.00 -1.45 0.00 0.00 58.65 57.29 3kr4 h GLN 152 Cb 0.42 0.11 -0.03 0.00 -0.05 0.00 0.00 27.48 27.94 3kr4 h GLN 152 CO 0.01 -0.32 0.34 0.28 -0.95 0.00 0.00 178.83 178.19 3kr4 h VAL 153 N -0.50 1.14 -0.52 -0.54 2.07 -1.81 -1.57 116.25 114.53 3kr4 h VAL 153 Ca 0.05 -0.27 0.05 0.00 0.82 0.00 0.00 66.70 67.34 3kr4 h VAL 153 Cb 0.56 0.39 -0.05 0.00 -1.52 0.00 0.00 31.29 30.67 3kr4 h VAL 153 CO -0.23 0.14 0.25 0.28 0.02 0.00 0.00 177.57 178.03 3kr4 h SER 154 N 0.71 0.36 -0.03 0.57 0.02 -0.74 -0.65 113.55 113.79 3kr4 h SER 154 Ca 0.19 0.03 0.03 0.00 -0.84 0.00 0.00 61.79 61.21 3kr4 h SER 154 Cb -0.06 -0.03 -0.05 0.00 0.14 0.00 0.00 62.40 62.40 3kr4 h SER 154 CO -0.04 0.25 -0.26 -0.33 -1.14 0.00 0.00 176.83 175.31 3kr4 h GLU 155 N 0.49 -0.37 -0.81 3.45 4.39 -0.41 -2.36 114.58 118.97 3kr4 h GLU 155 Ca 0.23 0.03 0.14 0.00 0.34 0.00 0.00 59.36 60.10 3kr4 h GLU 155 Cb 0.15 0.08 -0.09 0.00 -0.10 0.00 0.00 28.75 28.79 3kr4 h GLU 155 CO -0.17 -0.25 0.39 0.35 -1.16 0.00 0.00 179.01 178.18 3kr4 h PHE 156 N -0.39 0.68 -0.30 4.33 3.57 -0.62 -2.68 116.94 121.53 3kr4 h PHE 156 Ca 0.07 0.03 0.00 0.00 3.53 0.00 0.00 57.97 61.60 3kr4 h PHE 156 Cb 0.48 -0.18 0.00 0.00 2.79 0.00 0.00 35.95 39.04 3kr4 h PHE 156 CO -0.31 0.14 0.00 1.28 -2.23 0.00 0.00 178.31 177.19 3kr4 n LEU 157 N -4.92 2.64 -4.74 0.59 4.77 -0.31 -4.68 117.00 110.35 3kr4 n LEU 157 Ca 0.16 -1.33 -0.38 0.00 -0.03 0.00 0.00 56.01 54.43 3kr4 n LEU 157 Cb 0.43 -0.44 0.06 0.00 -2.33 0.00 0.00 43.42 41.14 3kr4 n LEU 157 CO 0.20 0.44 0.95 -1.59 -1.33 0.00 0.00 177.39 176.07 3kr4 s LYS 158 N -1.70 2.83 0.28 3.23 -2.85 -1.01 -4.58 119.74 115.93 3kr4 s LYS 158 Ca 0.25 2.17 0.01 0.00 -1.00 0.00 0.00 55.97 57.39 3kr4 s LYS 158 Cb 0.16 -2.05 0.65 0.00 -2.06 0.00 0.00 37.83 34.54 3kr4 s LYS 158 CO 0.11 -1.41 1.67 -0.44 0.10 0.00 0.00 175.35 175.38 3kr4 h ASP 159 N 0.99 0.12 -0.86 0.03 3.32 -1.91 -0.59 116.42 117.53 3kr4 h ASP 159 Ca -0.51 0.17 0.05 0.00 0.02 0.00 0.00 57.03 56.76 3kr4 h ASP 159 Cb 1.32 0.20 -0.06 0.00 0.22 0.00 0.00 39.33 41.01 3kr4 h ASP 159 CO 0.55 -0.07 0.54 -0.08 -1.72 0.00 0.00 179.24 178.46 3kr4 h GLU 160 N 0.29 0.97 0.00 3.56 4.81 -1.95 0.04 114.58 122.30 3kr4 h GLU 160 Ca 0.52 -0.06 -0.13 0.00 -0.13 0.00 0.00 59.36 59.56 3kr4 h GLU 160 Cb 0.99 -0.22 -0.02 0.00 0.63 0.00 0.00 28.75 30.13 3kr4 h GLU 160 CO -0.57 0.64 -0.61 -0.91 -0.73 0.00 0.00 179.01 176.83 3kr4 h ASN 161 N 1.00 0.00 0.62 1.04 2.35 -1.41 -3.27 115.58 115.90 3kr4 h ASN 161 Ca 0.36 0.00 0.00 0.00 -0.55 0.00 0.00 56.30 56.11 3kr4 h ASN 161 Cb 0.12 0.00 0.00 0.00 0.05 0.00 0.00 38.32 38.49 3kr4 h ASN 161 CO -0.16 0.61 -0.63 0.23 -1.65 0.00 0.00 177.43 175.83 3kr4 n MET 162 N -3.57 0.15 0.21 0.81 2.81 -0.66 -4.27 117.12 112.60 3kr4 n MET 162 Ca -0.00 0.03 0.06 0.00 -1.81 0.00 0.00 57.70 55.97 3kr4 n MET 162 Cb 0.66 -1.58 0.46 0.00 -0.71 0.00 0.00 33.22 32.05 3kr4 n MET 162 CO 0.00 0.00 0.00 1.05 1.51 0.00 0.00 175.97 178.53 3kr4 h GLU 163 N 0.00 0.00 0.00 0.03 4.11 -1.07 -0.63 114.58 117.01 3kr4 h GLU 163 Ca 0.00 0.00 0.00 0.00 0.07 0.00 0.00 59.36 59.43 3kr4 h GLU 163 Cb 0.62 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.87 3kr4 h GLU 163 CO 0.00 0.28 0.00 0.36 0.07 0.00 0.00 179.01 179.72 3kr4 n LYS 164 N -3.96 0.13 -4.17 1.06 2.85 -1.26 -4.74 118.16 108.08 3kr4 n LYS 164 Ca -0.02 0.44 -0.30 0.00 -1.05 0.00 0.00 58.31 57.38 3kr4 n LYS 164 Cb 0.35 -1.79 -0.08 0.00 -0.65 0.00 0.00 35.03 32.86 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 -3.28 2.95 0.35 5.58 0.40 -0.24 -5.06 117.98 118.67 3kr4 s PHE 165 Ca 0.03 -0.04 0.06 0.00 -0.60 0.00 0.00 56.93 56.38 3kr4 s PHE 165 Cb 0.08 -1.53 -0.07 0.00 0.51 0.00 0.00 43.02 42.01 3kr4 s PHE 165 CO 0.30 0.47 -0.01 0.54 0.70 0.00 0.00 175.22 177.21 3kr4 s ASN 166 N -2.21 3.19 -0.02 1.36 2.20 -1.26 -1.14 114.94 117.06 3kr4 s ASN 166 Ca 0.24 -1.30 0.13 0.00 -0.94 0.00 0.00 52.86 50.99 3kr4 s ASN 166 Cb -0.12 -0.25 0.41 0.00 -2.00 0.00 0.00 41.25 39.29 3kr4 s ASN 166 CO 0.17 -0.43 1.32 1.33 -2.94 0.00 0.00 177.10 176.55 3kr4 n VAL 167 N -0.78 0.73 -1.56 3.54 0.24 -0.85 -4.75 118.33 114.91 3kr4 n VAL 167 Ca -0.04 -0.63 -0.55 0.00 -2.04 0.00 0.00 64.34 61.08 3kr4 n VAL 167 Cb 0.65 0.22 -0.07 0.00 -1.47 0.00 0.00 33.84 33.17 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 0.75 0.69 -1.68 7.34 4.81 -1.26 -0.69 118.16 128.12 3kr4 n LYS 168 Ca 0.15 0.25 -0.51 0.00 -0.87 0.00 0.00 58.31 57.33 3kr4 n LYS 168 Cb 0.43 -1.83 -0.06 0.00 0.02 0.00 0.00 35.03 33.59 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 2.13 3.10 0.00 3.14 7.94 -1.26 -1.39 117.00 130.67 3kr4 n LEU 169 Ca 0.19 0.98 0.00 0.00 -1.11 0.00 0.00 56.01 56.07 3kr4 n LEU 169 Cb 0.15 -1.30 0.00 0.00 0.53 0.00 0.00 43.42 42.80 3kr4 n LEU 169 CO 0.62 -0.19 0.00 0.61 -1.11 0.00 0.00 177.39 177.32 3kr4 n GLY 170 N 4.45 1.12 3.80 -3.96 0.00 0.23 -4.93 105.19 105.89 3kr4 n GLY 170 Ca 0.25 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.95 3kr4 n GLY 170 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 3kr4 s THR 171 N -2.33 3.77 0.05 2.61 -4.23 -0.48 -4.80 115.64 110.24 3kr4 s THR 171 Ca 0.00 0.69 -0.18 0.00 -1.18 0.00 0.00 61.69 61.03 3kr4 s THR 171 Cb 0.00 -3.30 0.03 0.00 1.34 0.00 0.00 72.50 70.58 3kr4 s THR 171 CO 0.00 -0.64 0.40 -0.94 -0.54 0.00 0.00 174.62 172.91 3kr4 s SER 172 N -3.24 -0.27 0.01 3.99 1.04 -1.26 -0.31 113.70 113.67 3kr4 s SER 172 Ca 0.61 -0.04 0.00 0.00 0.48 0.00 0.00 55.95 57.01 3kr4 s SER 172 Cb -0.16 0.42 -0.01 0.00 0.10 0.00 0.00 66.02 66.37 3kr4 s SER 172 CO 0.47 -0.67 -0.02 -0.54 0.98 0.00 0.00 173.24 173.45 3kr4 s LYS 173 N -2.58 0.21 -0.06 4.02 3.01 -1.02 -4.98 119.74 118.34 3kr4 s LYS 173 Ca -0.05 -0.40 0.01 0.00 -1.01 0.00 0.00 55.97 54.53 3kr4 s LYS 173 Cb -0.01 0.05 -0.03 0.00 -1.01 0.00 0.00 37.83 36.84 3kr4 s LYS 173 CO -0.03 -0.03 -0.08 -1.01 0.51 0.00 0.00 175.35 174.71 3kr4 s HIS 174 N -0.93 2.91 0.15 3.18 3.76 -1.26 -2.01 115.29 121.08 3kr4 s HIS 174 Ca -0.10 0.00 0.08 0.00 -0.15 0.00 0.00 55.06 54.89 3kr4 s HIS 174 Cb -0.06 -1.70 -0.04 0.00 1.11 0.00 0.00 32.58 31.89 3kr4 s HIS 174 CO -0.01 0.32 -0.18 -0.06 -0.85 0.00 0.00 174.74 173.96 3kr4 s PHE 175 N -0.81 1.78 -0.01 1.40 0.08 0.34 -4.96 117.98 115.79 3kr4 s PHE 175 Ca 0.12 -0.47 0.01 0.00 0.12 0.00 0.00 56.93 56.71 3kr4 s PHE 175 Cb -0.11 -0.90 0.01 0.00 -0.57 0.00 0.00 43.02 41.45 3kr4 s PHE 175 CO 0.01 0.30 -0.02 -0.47 -0.10 0.00 0.00 175.22 174.94 3kr4 s TYR 176 N -1.96 0.34 0.26 0.36 5.04 -1.26 -1.81 117.35 118.32 3kr4 s TYR 176 Ca 0.14 -0.05 -0.22 0.00 -2.44 0.00 0.00 57.07 54.51 3kr4 s TYR 176 Cb -0.06 -0.30 0.03 0.00 0.35 0.00 0.00 41.96 41.97 3kr4 s TYR 176 CO 0.06 -0.06 0.77 0.00 -1.34 0.00 0.00 175.55 174.98 3kr4 s MET 177 N 0.36 1.69 -0.17 4.97 0.23 -1.00 -5.01 119.30 120.37 3kr4 s MET 177 Ca -0.04 -0.94 -0.08 0.00 -1.03 0.00 0.00 55.69 53.60 3kr4 s MET 177 Cb -0.06 0.57 -0.04 0.00 -1.53 0.00 0.00 34.83 33.76 3kr4 s MET 177 CO -0.01 -0.77 0.12 -0.06 -2.03 0.00 0.00 175.02 172.27 3kr4 s PHE 178 N -3.75 3.43 0.42 3.16 0.08 -1.26 0.33 117.98 120.39 3kr4 s PHE 178 Ca 0.11 0.34 -0.03 0.00 0.12 0.00 0.00 56.93 57.47 3kr4 s PHE 178 Cb -0.05 -2.07 0.09 0.00 -0.57 0.00 0.00 43.02 40.42 3kr4 s PHE 178 CO 0.06 0.41 0.57 0.27 -0.10 0.00 0.00 175.22 176.43 3kr4 n ASN 179 N 3.02 0.43 0.27 1.36 0.23 0.11 -4.63 115.26 116.05 3kr4 n ASN 179 Ca -0.17 -1.45 0.10 0.00 -0.53 0.00 0.00 54.58 52.53 3kr4 n ASN 179 Cb 0.53 -0.40 0.70 0.00 -2.08 0.00 0.00 39.78 38.53 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 -0.53 0.00 0.00 0.53 3.32 -1.95 0.16 116.42 117.94 3kr4 h ASP 180 Ca -0.19 0.00 0.00 0.00 0.02 0.00 0.00 57.03 56.86 3kr4 h ASP 180 Cb 0.61 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.16 3kr4 h ASP 180 CO 0.17 0.02 0.00 0.59 -1.72 0.00 0.00 179.24 178.30 3kr4 n ASN 181 N -4.32 0.00 -1.63 6.45 3.02 -1.26 -4.87 115.26 112.64 3kr4 n ASN 181 Ca -0.03 -0.95 -0.20 0.00 -0.03 0.00 0.00 54.58 53.37 3kr4 n ASN 181 Cb 0.11 0.00 -0.08 0.00 -0.61 0.00 0.00 39.78 39.20 3kr4 n ASN 181 CO 0.00 0.00 0.00 0.29 -2.62 0.00 0.00 177.26 174.93 3kr4 n LYS 182 N -0.93 -1.42 -3.26 3.52 5.02 0.55 -4.98 118.16 116.65 3kr4 n LYS 182 Ca 0.17 1.17 -0.39 0.00 -2.02 0.00 0.00 58.31 57.25 3kr4 n LYS 182 Cb 0.08 -5.56 -0.06 0.00 -0.02 0.00 0.00 35.03 29.48 3kr4 n LYS 182 CO 0.00 0.00 0.00 -0.80 -0.52 0.00 0.00 177.40 176.08 3kr4 s ASN 183 N -2.70 6.93 0.22 4.39 0.02 -1.26 -4.79 114.94 117.75 3kr4 s ASN 183 Ca 0.00 1.11 -0.30 0.00 -1.02 0.00 0.00 52.86 52.65 3kr4 s ASN 183 Cb 0.00 -2.34 -0.09 0.00 0.02 0.00 0.00 41.25 38.84 3kr4 s ASN 183 CO 0.00 0.14 1.29 -0.94 0.02 0.00 0.00 177.10 177.61 3kr4 s SER 184 N -0.35 6.92 0.08 -1.22 1.04 -1.26 0.09 113.70 119.01 3kr4 s SER 184 Ca 0.29 2.42 0.05 0.00 0.48 0.00 0.00 55.95 59.18 3kr4 s SER 184 Cb -0.18 -2.62 -0.03 0.00 0.10 0.00 0.00 66.02 63.29 3kr4 s SER 184 CO 0.16 -0.49 -0.13 0.68 0.98 0.00 0.00 173.24 174.45 3kr4 s VAL 185 N -0.15 1.05 -0.12 5.02 -7.23 0.15 -4.85 120.40 114.27 3kr4 s VAL 185 Ca 0.54 -1.44 -0.03 0.00 -1.81 0.00 0.00 61.98 59.24 3kr4 s VAL 185 Cb -0.36 -1.18 -0.03 0.00 0.56 0.00 0.00 36.38 35.36 3kr4 s VAL 185 CO 0.40 -0.36 0.01 0.00 -0.31 0.00 0.00 175.10 174.84 3kr4 s ALA 186 N -1.73 3.25 0.08 1.32 0.00 -1.11 -2.36 121.76 121.21 3kr4 s ALA 186 Ca 0.01 -0.79 0.02 0.00 0.00 0.00 0.00 51.96 51.19 3kr4 s ALA 186 Cb -0.07 -1.59 -0.04 0.00 0.00 0.00 0.00 23.12 21.42 3kr4 s ALA 186 CO 0.02 0.42 -0.07 0.08 0.00 0.00 0.00 175.76 176.21 3kr4 s VAL 187 N -0.34 0.63 0.00 0.00 1.01 -0.75 -1.14 120.40 119.81 3kr4 s VAL 187 Ca 0.07 -1.77 0.00 0.00 0.00 0.00 0.00 61.98 60.28 3kr4 s VAL 187 Cb -0.12 -1.47 0.00 0.00 0.00 0.00 0.00 36.38 34.79 3kr4 s VAL 187 CO 0.02 -0.79 0.00 0.61 0.00 0.00 0.00 175.10 174.94 3kr4 n GLY 188 N 0.25 1.01 3.35 4.51 0.00 0.08 0.13 105.19 114.51 3kr4 n GLY 188 Ca -0.14 -0.72 -0.13 0.00 0.00 0.00 0.00 46.02 45.03 3kr4 n GLY 188 CO 0.00 0.00 0.00 -2.52 0.00 0.00 0.00 173.32 170.80 3kr4 s TYR 189 N -2.80 -0.31 -0.07 1.61 1.13 -0.85 -1.43 117.35 114.63 3kr4 s TYR 189 Ca 0.00 0.27 0.05 0.00 -1.41 0.00 0.00 57.07 55.98 3kr4 s TYR 189 Cb 0.00 0.27 -0.01 0.00 -1.10 0.00 0.00 41.96 41.12 3kr4 s TYR 189 CO 0.00 -0.61 -0.24 0.08 -2.51 0.00 0.00 175.55 172.26 3kr4 s VAL 190 N -2.64 2.08 0.07 -3.49 1.01 -0.71 -2.45 120.40 114.27 3kr4 s VAL 190 Ca -0.04 -1.04 -0.31 0.00 0.00 0.00 0.00 61.98 60.59 3kr4 s VAL 190 Cb -0.00 -1.76 -0.06 0.00 0.00 0.00 0.00 36.38 34.55 3kr4 s VAL 190 CO -0.03 0.57 1.21 -0.83 0.00 0.00 0.00 175.10 176.01 3kr4 s GLY 191 N 0.01 2.39 -0.17 4.51 0.00 0.58 -2.39 107.32 112.25 3kr4 s GLY 191 Ca -0.09 0.87 0.17 0.00 0.00 0.00 0.00 44.72 45.67 3kr4 s GLY 191 CO 0.06 2.05 1.37 0.00 0.00 0.00 0.00 173.10 176.58 3kr4 n GLY 193 N -0.65 -0.41 0.00 0.00 0.00 0.13 -4.64 105.19 99.63 3kr4 n GLY 193 Ca 0.20 -1.08 0.00 0.00 0.00 0.00 0.00 46.02 45.14 3kr4 n GLY 193 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 3kr4 n SER 194 N -0.11 2.27 -4.68 1.61 7.64 -1.26 -1.60 113.62 117.48 3kr4 n SER 194 Ca 0.00 -0.21 -0.43 0.00 1.01 0.00 0.00 58.87 59.25 3kr4 n SER 194 Cb 0.00 0.87 -0.02 0.00 -1.01 0.00 0.00 64.21 64.05 3kr4 n SER 194 CO 0.00 0.00 0.00 -0.69 -3.01 0.00 0.00 175.04 171.34 3kr4 s VAL 195 N -1.32 4.39 0.12 0.44 1.01 -1.26 -4.00 120.40 119.78 3kr4 s VAL 195 Ca 0.00 1.70 0.32 0.00 0.00 0.00 0.00 61.98 64.00 3kr4 s VAL 195 Cb 0.00 -4.09 0.33 0.00 0.00 0.00 0.00 36.38 32.62 3kr4 s VAL 195 CO 0.00 -0.05 1.97 0.00 0.00 0.00 0.00 175.10 177.02 3kr4 h ALA 196 N 7.58 1.00 -3.21 5.51 0.00 -1.95 -3.40 119.26 124.79 3kr4 h ALA 196 Ca -0.30 0.00 -0.55 0.00 0.00 0.00 0.00 54.91 54.06 3kr4 h ALA 196 Cb 1.13 0.00 -0.36 0.00 0.00 0.00 0.00 17.79 18.57 3kr4 h ALA 196 CO 0.91 0.00 -0.82 -0.51 0.00 0.00 0.00 179.25 178.83 3kr4 s ASP 197 N -4.69 2.26 -0.02 0.00 -0.00 -1.26 -4.72 116.67 108.24 3kr4 s ASP 197 Ca -0.02 -0.36 -0.21 0.00 -0.00 0.00 0.00 52.55 51.96 3kr4 s ASP 197 Cb 0.09 -0.94 -0.05 0.00 -0.00 0.00 0.00 42.92 42.02 3kr4 s ASP 197 CO 0.35 -0.06 0.62 -0.76 -0.00 0.00 0.00 175.17 175.31 3kr4 s LEU 198 N 1.40 4.39 0.73 1.23 1.43 -1.26 -5.06 118.68 121.54 3kr4 s LEU 198 Ca 0.00 1.16 -0.12 0.00 -1.03 0.00 0.00 54.13 54.15 3kr4 s LEU 198 Cb -0.13 -2.96 0.03 0.00 0.03 0.00 0.00 46.19 43.16 3kr4 s LEU 198 CO -0.06 0.04 1.09 -0.94 0.23 0.00 0.00 176.35 176.71 3kr4 s SER 199 N 0.07 4.80 0.24 2.29 1.04 -1.26 -4.80 113.70 116.08 3kr4 s SER 199 Ca 0.32 1.83 -0.09 0.00 0.48 0.00 0.00 55.95 58.49 3kr4 s SER 199 Cb -0.18 -2.52 0.38 0.00 0.10 0.00 0.00 66.02 63.79 3kr4 s SER 199 CO 0.17 -1.84 1.62 -0.08 0.98 0.00 0.00 173.24 174.09 3kr4 h GLU 200 N -0.77 0.04 -0.98 4.02 4.22 -1.97 0.18 114.58 119.32 3kr4 h GLU 200 Ca -0.44 -0.00 0.02 0.00 0.08 0.00 0.00 59.36 59.01 3kr4 h GLU 200 Cb 1.23 -0.01 -0.05 0.00 0.50 0.00 0.00 28.75 30.42 3kr4 h GLU 200 CO 0.53 0.03 0.65 0.00 -2.18 0.00 0.00 179.01 178.03 3kr4 h ALA 201 N 1.74 1.26 -0.45 2.92 0.00 -1.93 -1.89 119.26 120.92 3kr4 h ALA 201 Ca 0.39 -0.06 -0.08 0.00 0.00 0.00 0.00 54.91 55.16 3kr4 h ALA 201 Cb 0.65 -0.38 -0.02 0.00 0.00 0.00 0.00 17.79 18.04 3kr4 h ALA 201 CO -0.73 0.59 -0.05 -0.44 0.00 0.00 0.00 179.25 178.62 3kr4 h ASP 202 N 1.29 0.82 -0.66 0.00 3.45 -1.53 -2.69 116.42 117.10 3kr4 h ASP 202 Ca 0.37 -0.33 -0.01 0.00 0.43 0.00 0.00 57.03 57.49 3kr4 h ASP 202 Cb -0.10 -0.22 -0.03 0.00 -0.56 0.00 0.00 39.33 38.42 3kr4 h ASP 202 CO -0.10 0.96 0.37 -0.03 -1.57 0.00 0.00 179.24 178.87 3kr4 h MET 203 N 0.66 0.91 -0.79 3.56 4.05 -0.51 -1.64 114.93 121.17 3kr4 h MET 203 Ca 0.12 -0.10 0.06 0.00 -0.28 0.00 0.00 59.70 59.50 3kr4 h MET 203 Cb 0.57 -0.18 -0.06 0.00 -0.80 0.00 0.00 31.60 31.13 3kr4 h MET 203 CO 0.03 0.68 0.47 -0.22 0.23 0.00 0.00 176.91 178.11 3kr4 h LYS 204 N 0.90 0.84 -0.80 0.39 3.64 -1.30 0.16 116.57 120.40 3kr4 h LYS 204 Ca 0.23 -0.05 -0.03 0.00 -1.27 0.00 0.00 60.65 59.53 3kr4 h LYS 204 Cb 0.03 -0.19 -0.04 0.00 -0.41 0.00 0.00 32.23 31.62 3kr4 h LYS 204 CO -0.04 0.55 0.37 0.00 -2.27 0.00 0.00 179.45 178.07 3kr4 h ARG 205 N 0.86 1.15 0.20 1.90 3.08 -1.05 -0.69 114.38 119.83 3kr4 h ARG 205 Ca 0.35 -0.17 -0.01 0.00 0.07 0.00 0.00 59.98 60.22 3kr4 h ARG 205 Cb 0.18 -0.21 0.00 0.00 0.08 0.00 0.00 29.97 30.03 3kr4 h ARG 205 CO -0.18 0.89 -0.10 0.28 -1.07 0.00 0.00 179.97 179.80 3kr4 h VAL 206 N 1.14 0.81 -0.64 2.04 2.07 -0.38 -2.41 116.25 118.88 3kr4 h VAL 206 Ca 0.27 -0.03 0.06 0.00 0.82 0.00 0.00 66.70 67.82 3kr4 h VAL 206 Cb 0.13 0.83 -0.06 0.00 -1.52 0.00 0.00 31.29 30.67 3kr4 h VAL 206 CO -0.03 0.01 0.34 0.58 0.02 0.00 0.00 177.57 178.48 3kr4 h VAL 207 N -0.29 0.94 -0.85 2.57 2.07 -0.71 -0.99 116.25 119.00 3kr4 h VAL 207 Ca -0.03 -0.21 -0.01 0.00 0.82 0.00 0.00 66.70 67.27 3kr4 h VAL 207 Cb 0.22 0.26 -0.04 0.00 -1.52 0.00 0.00 31.29 30.21 3kr4 h VAL 207 CO 0.05 0.11 0.50 -0.07 0.02 0.00 0.00 177.57 178.18 3kr4 h LEU 208 N 0.62 1.02 -0.59 2.57 -0.00 -1.08 0.90 115.31 118.76 3kr4 h LEU 208 Ca 0.29 -0.06 -0.03 0.00 -0.00 0.00 0.00 57.88 58.08 3kr4 h LEU 208 Cb 0.21 -0.26 -0.03 0.00 -0.00 0.00 0.00 40.66 40.58 3kr4 h LEU 208 CO -0.19 0.79 0.27 0.28 -0.00 0.00 0.00 178.44 179.58 3kr4 h SER 209 N 1.17 0.78 -0.41 -0.43 0.02 -0.86 -2.02 113.55 111.80 3kr4 h SER 209 Ca 0.30 -0.14 0.03 0.00 -0.84 0.00 0.00 61.79 61.14 3kr4 h SER 209 Cb -0.04 -0.20 -0.03 0.00 0.14 0.00 0.00 62.40 62.27 3kr4 h SER 209 CO -0.06 0.71 0.22 -0.07 -1.14 0.00 0.00 176.83 176.49 3kr4 h LEU 210 N 0.80 0.34 -1.27 5.07 3.38 0.04 -2.69 115.31 120.98 3kr4 h LEU 210 Ca 0.20 0.01 -0.01 0.00 0.09 0.00 0.00 57.88 58.17 3kr4 h LEU 210 Cb 0.15 -0.05 -0.03 0.00 0.09 0.00 0.00 40.66 40.81 3kr4 h LEU 210 CO -0.02 0.24 0.34 0.58 0.09 0.00 0.00 178.44 179.67 3kr4 h VAL 211 N 0.45 1.18 -1.00 1.22 2.07 -0.71 -0.84 116.25 118.62 3kr4 h VAL 211 Ca 0.17 -0.46 0.10 0.00 0.82 0.00 0.00 66.70 67.34 3kr4 h VAL 211 Cb 0.05 0.36 -0.08 0.00 -1.52 0.00 0.00 31.29 30.10 3kr4 h VAL 211 CO -0.10 0.20 0.63 0.74 0.02 0.00 0.00 177.57 179.06 3kr4 h THR 212 N 0.85 0.97 0.00 2.57 2.02 -1.04 -0.21 112.91 118.07 3kr4 h THR 212 Ca 0.22 -0.36 -0.03 0.00 0.77 0.00 0.00 66.41 67.01 3kr4 h THR 212 Cb 0.02 -0.17 -0.00 0.00 -1.74 0.00 0.00 68.15 66.26 3kr4 h THR 212 CO -0.04 0.19 -0.16 0.24 0.37 0.00 0.00 175.52 176.13 3kr4 h MET 213 N 1.04 0.00 0.03 6.66 2.07 -1.02 -3.12 114.93 120.59 3kr4 h MET 213 Ca 0.48 0.00 -0.26 0.00 -2.07 0.00 0.00 59.70 57.84 3kr4 h MET 213 Cb 0.39 0.00 -0.03 0.00 -1.87 0.00 0.00 31.60 30.09 3kr4 h MET 213 CO -0.24 0.16 -1.38 -0.07 1.07 0.00 0.00 176.91 176.45 3kr4 h LEU 214 N 0.00 0.10-10.01 1.22 3.38 -0.87 -3.43 115.31 105.71 3kr4 h LEU 214 Ca -0.00 -0.14 -0.49 0.00 0.09 0.00 0.00 57.88 57.34 3kr4 h LEU 214 Cb 0.79 -0.03 0.04 0.00 0.09 0.00 0.00 40.66 41.55 3kr4 h LEU 214 CO 0.02 1.12 0.44 -1.00 0.09 0.00 0.00 178.44 179.11 3kr4 s HIS 215 N -2.65 3.00 -1.37 1.13 3.76 -0.19 -3.67 115.29 115.31 3kr4 s HIS 215 Ca -0.04 1.58 -0.01 0.00 -0.15 0.00 0.00 55.06 56.44 3kr4 s HIS 215 Cb 0.08 -3.24 0.00 0.00 1.11 0.00 0.00 32.58 30.54 3kr4 s HIS 215 CO 0.83 -1.12 0.07 -0.25 -0.85 0.00 0.00 174.74 173.42 3kr4 n ASP 216 N -0.50 -4.78 -3.43 1.40 9.92 -1.26 -4.94 116.55 112.96 3kr4 n ASP 216 Ca 0.07 0.05 -0.15 0.00 -0.53 0.00 0.00 54.79 54.23 3kr4 n ASP 216 Cb 0.49 -4.00 -0.11 0.00 -0.64 0.00 0.00 41.12 36.87 3kr4 n ASP 216 CO 0.00 0.00 0.00 0.21 0.13 0.00 0.00 177.20 177.54 3kr4 s ASN 217 N -2.12 1.13 -0.65 -2.24 3.84 -1.24 -5.10 114.94 108.55 3kr4 s ASN 217 Ca 0.04 -0.24 -0.27 0.00 0.21 0.00 0.00 52.86 52.61 3kr4 s ASN 217 Cb -0.02 0.63 0.00 0.00 -0.55 0.00 0.00 41.25 41.31 3kr4 s ASN 217 CO 0.05 -0.34 1.59 -0.54 -2.79 0.00 0.00 177.10 175.08 3kr4 s LYS 218 N 2.40 2.92 -0.03 0.43 1.02 -1.26 -4.90 119.74 120.31 3kr4 s LYS 218 Ca 0.09 0.27 0.06 0.00 0.02 0.00 0.00 55.97 56.41 3kr4 s LYS 218 Cb -0.15 -4.28 -0.01 0.00 -0.52 0.00 0.00 37.83 32.87 3kr4 s LYS 218 CO -0.19 -2.42 -0.20 -0.51 -0.92 0.00 0.00 175.35 171.11 3kr4 s LEU 219 N 7.47 2.01 0.17 3.17 1.43 -1.26 -5.02 118.68 126.64 3kr4 s LEU 219 Ca 0.53 -0.38 0.15 0.00 -1.03 0.00 0.00 54.13 53.40 3kr4 s LEU 219 Cb -0.11 -1.07 -0.04 0.00 0.03 0.00 0.00 46.19 45.00 3kr4 s LEU 219 CO 0.19 0.22 1.14 0.77 0.23 0.00 0.00 176.35 178.90 3kr4 h SER 220 N 5.87 0.00 -4.02 2.29 4.64 -1.92 -3.27 113.55 117.15 3kr4 h SER 220 Ca -0.36 0.00 -0.13 0.00 -0.47 0.00 0.00 61.79 60.83 3kr4 h SER 220 Cb 1.15 0.00 -0.24 0.00 -0.31 0.00 0.00 62.40 63.01 3kr4 h SER 220 CO 0.48 0.56 -0.30 -0.75 -0.87 0.00 0.00 176.83 175.95 3kr4 s LYS 221 N -2.93 0.45 -0.03 4.77 2.20 -1.26 -0.61 119.74 122.32 3kr4 s LYS 221 Ca 0.01 0.40 0.07 0.00 -0.36 0.00 0.00 55.97 56.09 3kr4 s LYS 221 Cb 0.08 0.22 -0.02 0.00 -1.51 0.00 0.00 37.83 36.60 3kr4 s LYS 221 CO 0.78 -0.07 -0.25 -1.17 -0.36 0.00 0.00 175.35 174.28 3kr4 s LEU 222 N -0.02 2.05 -0.09 5.43 2.96 -0.61 -0.86 118.68 127.54 3kr4 s LEU 222 Ca -0.02 -0.47 0.03 0.00 -0.22 0.00 0.00 54.13 53.45 3kr4 s LEU 222 Cb -0.03 -1.31 0.01 0.00 0.50 0.00 0.00 46.19 45.36 3kr4 s LEU 222 CO 0.01 0.28 -0.19 -0.89 -1.32 0.00 0.00 176.35 174.25 3kr4 s THR 223 N -0.43 1.66 -0.13 3.68 2.01 0.64 -0.63 115.64 122.44 3kr4 s THR 223 Ca 0.05 -0.78 0.02 0.00 0.31 0.00 0.00 61.69 61.28 3kr4 s THR 223 Cb -0.11 -1.46 -0.00 0.00 0.01 0.00 0.00 72.50 70.94 3kr4 s THR 223 CO 0.01 0.47 -0.18 -0.69 -0.69 0.00 0.00 174.62 173.53 3kr4 s VAL 224 N 0.51 2.49 -0.28 3.82 1.01 0.23 -0.07 120.40 128.11 3kr4 s VAL 224 Ca -0.16 -0.85 -0.05 0.00 0.00 0.00 0.00 61.98 60.92 3kr4 s VAL 224 Cb -0.17 -2.02 0.02 0.00 0.00 0.00 0.00 36.38 34.21 3kr4 s VAL 224 CO 0.06 0.54 0.03 -0.69 0.00 0.00 0.00 175.10 175.04 3kr4 s VAL 225 N 0.55 3.59 -0.64 2.92 1.01 0.11 -1.02 120.40 126.91 3kr4 s VAL 225 Ca -0.11 -0.83 -0.26 0.00 0.00 0.00 0.00 61.98 60.78 3kr4 s VAL 225 Cb -0.16 -2.86 0.04 0.00 0.00 0.00 0.00 36.38 33.40 3kr4 s VAL 225 CO 0.04 0.10 1.12 -0.36 0.00 0.00 0.00 175.10 176.01 3kr4 s PHE 226 N 1.43 2.55 -0.38 5.22 0.40 0.56 -0.82 117.98 126.94 3kr4 s PHE 226 Ca 0.01 -0.00 0.06 0.00 -0.60 0.00 0.00 56.93 56.40 3kr4 s PHE 226 Cb -0.17 -4.41 0.58 0.00 0.51 0.00 0.00 43.02 39.53 3kr4 s PHE 226 CO 0.00 -1.71 1.70 0.39 0.70 0.00 0.00 175.22 176.31 3kr4 n GLU 227 N 8.40 2.09 -4.23 0.44 1.02 -0.65 -4.67 120.64 123.03 3kr4 n GLU 227 Ca 0.03 -3.13 -0.13 0.00 -0.02 0.00 0.00 57.16 53.91 3kr4 n GLU 227 Cb 0.48 -2.02 -0.10 0.00 -0.02 0.00 0.00 31.44 29.78 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 -3.36 0.90 0.04 -3.67 -4.36 -1.23 -4.34 121.20 105.18 3kr4 s ILE 228 Ca 0.51 -2.00 0.04 0.00 -0.26 0.00 0.00 60.65 58.94 3kr4 s ILE 228 Cb 0.45 -1.91 -0.04 0.00 1.25 0.00 0.00 42.46 42.21 3kr4 s ILE 228 CO 0.05 -0.68 -0.03 0.54 0.24 0.00 0.00 174.94 175.06 3kr4 s ASN 229 N -3.15 4.85 -0.00 4.36 4.22 -1.26 -5.01 114.94 118.95 3kr4 s ASN 229 Ca 0.18 -0.14 0.00 0.00 -2.14 0.00 0.00 52.86 50.76 3kr4 s ASN 229 Cb 0.04 -1.16 0.00 0.00 1.28 0.00 0.00 41.25 41.42 3kr4 s ASN 229 CO 0.01 0.24 0.00 0.68 -2.04 0.00 0.00 177.10 175.99 3kr4 s VAL 230 N -1.13 0.00 0.91 3.54 -7.23 -1.26 -4.83 120.40 110.41 3kr4 s VAL 230 Ca 0.21 0.00 -0.13 0.00 -1.81 0.00 0.00 61.98 60.25 3kr4 s VAL 230 Cb -0.11 -0.02 0.14 0.00 0.56 0.00 0.00 36.38 36.95 3kr4 s VAL 230 CO 0.12 0.00 1.18 1.51 -0.31 0.00 0.00 175.10 177.61 3kr4 s ASP 231 N 0.04 3.57 0.20 4.85 3.84 -1.26 -4.75 116.67 123.15 3kr4 s ASP 231 Ca -0.00 0.75 -0.11 0.00 -0.00 0.00 0.00 52.55 53.20 3kr4 s ASP 231 Cb -0.00 -1.18 0.19 0.00 -1.38 0.00 0.00 42.92 40.55 3kr4 s ASP 231 CO -0.00 -2.49 1.82 0.11 -0.00 0.00 0.00 175.17 174.60 3kr4 h LYS 232 N -1.46 0.67 -0.84 2.11 1.57 -1.99 0.87 116.57 117.50 3kr4 h LYS 232 Ca -0.48 -0.04 0.06 0.00 -1.87 0.00 0.00 60.65 58.33 3kr4 h LYS 232 Cb 1.31 -0.15 -0.06 0.00 0.08 0.00 0.00 32.23 33.41 3kr4 h LYS 232 CO 0.57 0.44 0.52 -0.91 -0.57 0.00 0.00 179.45 179.50 3kr4 h ASN 233 N 0.69 0.80 0.64 0.86 2.35 -1.93 0.78 115.58 119.78 3kr4 h ASN 233 Ca 0.27 0.02 -0.21 0.00 -0.55 0.00 0.00 56.30 55.83 3kr4 h ASN 233 Cb 0.12 -0.15 -0.01 0.00 0.05 0.00 0.00 38.32 38.33 3kr4 h ASN 233 CO -0.15 0.51 -0.96 0.25 -1.65 0.00 0.00 177.43 175.43 3kr4 h LEU 234 N 0.94 0.26 -0.20 1.61 5.85 -1.53 -0.56 115.31 121.68 3kr4 h LEU 234 Ca 0.37 -0.23 -0.00 0.00 0.84 0.00 0.00 57.88 58.86 3kr4 h LEU 234 Cb 0.19 -0.08 -0.01 0.00 0.37 0.00 0.00 40.66 41.13 3kr4 h LEU 234 CO -0.18 1.08 0.11 0.15 -0.34 0.00 0.00 178.44 179.26 3kr4 h PHE 235 N 0.09 0.27 -0.39 1.25 3.57 -0.61 0.40 116.94 121.52 3kr4 h PHE 235 Ca -0.06 -0.01 0.06 0.00 3.53 0.00 0.00 57.97 61.50 3kr4 h PHE 235 Cb 1.63 -0.09 -0.05 0.00 2.79 0.00 0.00 35.95 40.23 3kr4 h PHE 235 CO 0.03 0.24 0.07 -0.09 -2.23 0.00 0.00 178.31 176.33 3kr4 h ARG 236 N 0.21 0.19 -0.62 1.11 2.43 -0.67 -2.06 114.38 114.97 3kr4 h ARG 236 Ca 0.07 -0.01 0.08 0.00 -0.81 0.00 0.00 59.98 59.31 3kr4 h ARG 236 Cb 0.06 -0.04 -0.06 0.00 -0.42 0.00 0.00 29.97 29.51 3kr4 h ARG 236 CO -0.01 0.12 0.28 0.35 -1.51 0.00 0.00 179.97 179.21 3kr4 h PHE 237 N 0.19 0.51 -0.30 2.20 3.57 -0.96 0.25 116.94 122.41 3kr4 h PHE 237 Ca 0.19 0.03 0.07 0.00 3.53 0.00 0.00 57.97 61.78 3kr4 h PHE 237 Cb 0.23 -0.14 -0.07 0.00 2.79 0.00 0.00 35.95 38.77 3kr4 h PHE 237 CO -0.20 0.19 -0.13 0.35 -2.23 0.00 0.00 178.31 176.29 3kr4 h PHE 238 N 0.51 -0.31 -0.17 0.41 3.57 -0.45 -0.02 116.94 120.48 3kr4 h PHE 238 Ca 0.30 0.03 -0.05 0.00 3.53 0.00 0.00 57.97 61.78 3kr4 h PHE 238 Cb 0.29 0.18 -0.00 0.00 2.79 0.00 0.00 35.95 39.21 3kr4 h PHE 238 CO -0.13 -0.20 -0.08 -0.07 -2.23 0.00 0.00 178.31 175.60 3kr4 h LEU 239 N -0.08 0.37 -0.87 0.59 3.38 -0.74 0.44 115.31 118.41 3kr4 h LEU 239 Ca 0.15 -0.41 0.13 0.00 0.09 0.00 0.00 57.88 57.85 3kr4 h LEU 239 Cb 0.31 -0.10 -0.09 0.00 0.09 0.00 0.00 40.66 40.87 3kr4 h LEU 239 CO -0.35 0.70 0.48 -0.33 0.09 0.00 0.00 178.44 179.02 3kr4 h GLU 240 N 0.04 0.69 -0.02 1.13 5.08 -0.91 0.73 114.58 121.33 3kr4 h GLU 240 Ca 0.04 -0.04 -0.18 0.00 -1.00 0.00 0.00 59.36 58.18 3kr4 h GLU 240 Cb 0.56 -0.16 0.01 0.00 0.50 0.00 0.00 28.75 29.66 3kr4 h GLU 240 CO 0.02 0.46 -0.69 1.15 -1.00 0.00 0.00 179.01 178.95 3kr4 h THR 241 N 0.71 1.38 -0.16 1.13 2.02 -0.78 -1.24 112.91 115.98 3kr4 h THR 241 Ca 0.46 -2.08 0.05 0.00 0.77 0.00 0.00 66.41 65.61 3kr4 h THR 241 Cb 0.58 2.48 -0.06 0.00 -1.74 0.00 0.00 68.15 69.40 3kr4 h THR 241 CO -0.32 0.62 -0.31 0.25 0.37 0.00 0.00 175.52 176.13 3kr4 h LEU 242 N 0.05 -0.96 0.03 2.58 5.85 -0.68 -0.58 115.31 121.59 3kr4 h LEU 242 Ca -0.08 0.15 0.02 0.00 0.84 0.00 0.00 57.88 58.81 3kr4 h LEU 242 Cb 1.38 0.42 -0.03 0.00 0.37 0.00 0.00 40.66 42.79 3kr4 h LEU 242 CO 0.14 -0.34 -0.17 -0.26 -0.34 0.00 0.00 178.44 177.46 3kr4 h PHE 243 N -0.37 -0.44 -0.08 1.25 0.04 -0.84 -0.32 116.94 116.18 3kr4 h PHE 243 Ca 0.10 0.01 -0.00 0.00 2.80 0.00 0.00 57.97 60.89 3kr4 h PHE 243 Cb 0.53 0.19 -0.00 0.00 2.20 0.00 0.00 35.95 38.87 3kr4 h PHE 243 CO -0.41 -0.25 0.05 -0.92 -0.60 0.00 0.00 178.31 176.19 3kr4 h TYR 244 N -0.29 0.11 0.00 -0.55 3.20 -1.13 -1.99 116.97 116.32 3kr4 h TYR 244 Ca 0.05 -0.00 -0.08 0.00 3.14 0.00 0.00 58.73 61.83 3kr4 h TYR 244 Cb 0.35 -0.04 -0.01 0.00 1.54 0.00 0.00 36.73 38.57 3kr4 h TYR 244 CO -0.21 0.12 -0.40 0.93 -1.64 0.00 0.00 178.16 176.96 3kr4 h GLU 245 N 0.07 0.00 -0.05 1.82 4.39 -1.02 -2.96 114.58 116.83 3kr4 h GLU 245 Ca 0.03 0.00 -0.22 0.00 0.34 0.00 0.00 59.36 59.51 3kr4 h GLU 245 Cb 0.04 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 28.69 3kr4 h GLU 245 CO -0.01 0.40 -0.86 -0.92 -1.16 0.00 0.00 179.01 176.46 3kr4 h TYR 246 N 0.00 0.74 -2.88 4.33 3.20 -0.83 -3.45 116.97 118.08 3kr4 h TYR 246 Ca -0.00 -0.37 -0.53 0.00 3.14 0.00 0.00 58.73 60.97 3kr4 h TYR 246 Cb 0.77 -0.10 0.03 0.00 1.54 0.00 0.00 36.73 38.97 3kr4 h TYR 246 CO 0.00 1.17 0.83 1.41 -1.64 0.00 0.00 178.16 179.93 3kr4 s MET 247 N -3.48 4.26 -0.20 1.82 1.75 -0.77 -5.01 119.30 117.68 3kr4 s MET 247 Ca -0.07 2.23 -0.04 0.00 -1.25 0.00 0.00 55.69 56.56 3kr4 s MET 247 Cb 0.09 -3.24 -0.02 0.00 2.84 0.00 0.00 34.83 34.50 3kr4 s MET 247 CO 0.87 -0.55 -0.03 0.99 -0.65 0.00 0.00 175.02 175.65 3kr4 s THR 248 N 1.28 3.64 -0.48 10.11 2.01 -1.26 -4.98 115.64 125.96 3kr4 s THR 248 Ca 0.68 -0.42 -0.26 0.00 0.31 0.00 0.00 61.69 62.00 3kr4 s THR 248 Cb -0.40 -2.64 0.03 0.00 0.01 0.00 0.00 72.50 69.50 3kr4 s THR 248 CO 0.31 0.44 1.00 -0.62 -0.69 0.00 0.00 174.62 175.05 3kr4 s ASP 249 N 1.08 6.51 -0.10 3.53 -1.08 -1.26 -4.88 116.67 120.48 3kr4 s ASP 249 Ca 0.02 0.16 0.14 0.00 -0.52 0.00 0.00 52.55 52.35 3kr4 s ASP 249 Cb -0.15 -2.48 0.30 0.00 -1.46 0.00 0.00 42.92 39.14 3kr4 s ASP 249 CO 0.00 -1.15 1.21 -0.62 0.52 0.00 0.00 175.17 175.14 3kr4 n GLU 250 N 7.45 2.24 0.14 4.34 1.02 -1.26 -4.72 120.64 129.85 3kr4 n GLU 250 Ca 0.07 -2.38 0.17 0.00 -0.02 0.00 0.00 57.16 55.00 3kr4 n GLU 250 Cb 0.49 -1.47 0.74 0.00 -0.02 0.00 0.00 31.44 31.18 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 0.73 0.00 -0.23 3.49 3.08 -1.97 -2.42 114.38 117.04 3kr4 h ARG 251 Ca 0.00 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.05 3kr4 h ARG 251 Cb 0.99 0.00 0.00 0.00 0.08 0.00 0.00 29.97 31.04 3kr4 h ARG 251 CO 0.06 0.00 0.00 1.19 -1.07 0.00 0.00 179.97 180.15 3kr4 n PHE 252 N -4.14 0.30 -2.80 3.04 3.01 -1.26 -4.92 117.46 110.69 3kr4 n PHE 252 Ca 0.04 -0.30 -0.40 0.00 1.01 0.00 0.00 57.45 57.80 3kr4 n PHE 252 Cb 0.39 -0.02 -0.06 0.00 -0.01 0.00 0.00 39.48 39.79 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 -1.00 4.79 -0.60 -1.08 -0.14 -0.91 -5.26 119.74 115.53 3kr4 s LYS 253 Ca 0.21 1.41 0.06 0.00 -1.36 0.00 0.00 55.97 56.29 3kr4 s LYS 253 Cb 0.12 -3.27 0.24 0.00 -1.68 0.00 0.00 37.83 33.24 3kr4 s LYS 253 CO 0.16 0.53 0.66 -1.13 -0.76 0.00 0.00 175.35 174.81 3kr4 n SER 254 N 1.50 2.93 0.00 2.83 3.41 -1.26 -5.06 113.62 117.96 3kr4 n SER 254 Ca -0.03 -3.26 0.00 0.00 -0.26 0.00 0.00 58.87 55.33 3kr4 n SER 254 Cb 0.47 -0.67 0.00 0.00 -0.26 0.00 0.00 64.21 63.75 3kr4 n SER 254 CO 0.00 0.00 0.00 -1.22 -0.16 0.00 0.00 175.04 173.66 3kr4 n TYR 263 N 1.15 0.00 -1.35 7.33 4.01 -1.26 -5.22 117.16 121.81 3kr4 n TYR 263 Ca 0.27 0.00 -0.36 0.00 -0.16 0.00 0.00 57.90 57.66 3kr4 n TYR 263 Cb 0.42 0.00 0.09 0.00 -0.31 0.00 0.00 39.34 39.54 3kr4 n TYR 263 CO 0.00 0.00 0.00 0.44 -0.46 0.00 0.00 176.86 176.84 3kr4 n ILE 264 N -0.98 2.85 0.46 -0.72 -5.35 -1.24 -4.85 119.36 109.54 3kr4 n ILE 264 Ca 0.00 -0.36 0.06 0.00 -0.27 0.00 0.00 62.75 62.18 3kr4 n ILE 264 Cb 0.00 -1.13 -0.08 0.00 -1.74 0.00 0.00 39.64 36.69 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 -1.97 2.09 -3.87 6.28 5.02 0.22 -4.67 118.16 121.26 3kr4 n LYS 265 Ca 0.13 -0.03 -0.13 0.00 -2.02 0.00 0.00 58.31 56.26 3kr4 n LYS 265 Cb 0.49 -1.17 -0.15 0.00 -0.02 0.00 0.00 35.03 34.19 3kr4 n LYS 265 CO 0.00 0.00 0.00 -1.01 -0.52 0.00 0.00 177.40 175.87 3kr4 s HIS 266 N -2.42 0.05 -0.11 2.13 3.76 -1.07 -1.16 115.29 116.48 3kr4 s HIS 266 Ca 0.02 0.03 0.01 0.00 -0.15 0.00 0.00 55.06 54.97 3kr4 s HIS 266 Cb 0.10 -0.09 0.02 0.00 1.11 0.00 0.00 32.58 33.71 3kr4 s HIS 266 CO 0.55 -0.03 -0.13 -1.17 -0.85 0.00 0.00 174.74 173.11 3kr4 s LEU 267 N 0.30 1.59 -0.02 0.89 2.96 0.38 -1.58 118.68 123.21 3kr4 s LEU 267 Ca -0.03 -0.38 0.04 0.00 -0.22 0.00 0.00 54.13 53.54 3kr4 s LEU 267 Cb -0.04 -1.00 -0.03 0.00 0.50 0.00 0.00 46.19 45.62 3kr4 s LEU 267 CO -0.01 -0.02 -0.11 -0.83 -1.32 0.00 0.00 176.35 174.06 3kr4 s GLY 268 N 1.14 1.65 -0.03 7.98 0.00 0.20 -0.84 107.32 117.42 3kr4 s GLY 268 Ca -0.04 -1.01 0.02 0.00 0.00 0.00 0.00 44.72 43.69 3kr4 s GLY 268 CO -0.03 -0.85 -0.09 0.14 0.00 0.00 0.00 173.10 172.27 3kr4 s VAL 269 N -0.87 0.77 -0.16 1.40 1.01 0.43 -0.60 120.40 122.38 3kr4 s VAL 269 Ca 0.14 -0.35 0.01 0.00 0.00 0.00 0.00 61.98 61.78 3kr4 s VAL 269 Cb -0.11 -0.69 0.00 0.00 0.00 0.00 0.00 36.38 35.59 3kr4 s VAL 269 CO 0.04 0.24 -0.17 -0.31 0.00 0.00 0.00 175.10 174.90 3kr4 s TYR 270 N 0.22 2.76 0.03 5.22 1.51 -0.19 -0.02 117.35 126.88 3kr4 s TYR 270 Ca -0.03 -1.23 -0.14 0.00 -1.01 0.00 0.00 57.07 54.66 3kr4 s TYR 270 Cb -0.09 -1.89 0.02 0.00 -0.11 0.00 0.00 41.96 39.89 3kr4 s TYR 270 CO 0.00 -0.58 0.30 -1.50 -1.11 0.00 0.00 175.55 172.66 3kr4 s ILE 271 N 0.95 0.08 0.37 2.71 2.07 -0.83 -0.33 121.20 126.23 3kr4 s ILE 271 Ca -0.03 -0.66 -0.27 0.00 -1.41 0.00 0.00 60.65 58.28 3kr4 s ILE 271 Cb -0.15 -0.88 -0.09 0.00 0.13 0.00 0.00 42.46 41.47 3kr4 s ILE 271 CO -0.03 -0.36 1.28 0.20 -1.91 0.00 0.00 174.94 174.12 3kr4 s ASN 272 N -1.93 6.54 -1.35 4.50 0.01 -1.26 -2.08 114.94 119.37 3kr4 s ASN 272 Ca -0.06 2.62 -0.02 0.00 -0.71 0.00 0.00 52.86 54.68 3kr4 s ASN 272 Cb -0.02 -2.64 0.01 0.00 0.41 0.00 0.00 41.25 39.02 3kr4 s ASN 272 CO -0.02 -0.69 0.72 0.59 -1.51 0.00 0.00 177.10 176.19 3kr4 n ASN 273 N 0.41 -1.64 -0.21 -1.22 3.02 -1.26 -4.83 115.26 109.53 3kr4 n ASN 273 Ca 0.02 -0.83 0.16 0.00 -0.03 0.00 0.00 54.58 53.90 3kr4 n ASN 273 Cb 0.43 -3.94 0.49 0.00 -0.61 0.00 0.00 39.78 36.15 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 2.11 -0.34 5.41 0.00 -1.85 -1.35 119.26 124.12 3kr4 h ALA 274 Ca -0.61 0.01 0.07 0.00 0.00 0.00 0.00 54.91 54.38 3kr4 h ALA 274 Cb 1.36 -0.06 -0.02 0.00 0.00 0.00 0.00 17.79 19.08 3kr4 h ALA 274 CO 0.59 -0.35 0.24 -0.44 0.00 0.00 0.00 179.25 179.29 3kr4 h ASP 275 N 0.45 0.13 1.74 0.00 3.32 -1.91 -0.74 116.42 119.41 3kr4 h ASP 275 Ca 0.42 0.00 -0.04 0.00 0.02 0.00 0.00 57.03 57.43 3kr4 h ASP 275 Cb 0.95 -0.03 -0.01 0.00 0.22 0.00 0.00 39.33 40.47 3kr4 h ASP 275 CO -0.15 0.08 -0.27 0.71 -1.72 0.00 0.00 179.24 177.89 3kr4 h THR 276 N 0.14 0.29 0.00 0.35 1.35 -1.60 -3.31 112.91 110.13 3kr4 h THR 276 Ca 0.16 -1.41 -0.05 0.00 -0.55 0.00 0.00 66.41 64.55 3kr4 h THR 276 Cb 0.44 2.10 -0.01 0.00 -1.73 0.00 0.00 68.15 68.95 3kr4 h THR 276 CO -0.02 0.16 -1.03 1.88 -0.25 0.00 0.00 175.52 176.26 3kr4 h TYR 277 N 0.00 0.00 -0.77 4.73 0.05 -1.23 -3.39 116.97 116.37 3kr4 h TYR 277 Ca -0.01 0.00 0.05 0.00 0.05 0.00 0.00 58.73 58.83 3kr4 h TYR 277 Cb 1.14 0.00 -0.05 0.00 1.01 0.00 0.00 36.73 38.83 3kr4 h TYR 277 CO 0.00 0.17 0.50 0.87 -1.05 0.00 0.00 178.16 178.66 3kr4 h LYS 278 N 0.00 0.83 0.00 4.88 1.57 -1.44 -0.42 116.57 122.00 3kr4 h LYS 278 Ca -0.04 -0.05 -0.02 0.00 -1.87 0.00 0.00 60.65 58.67 3kr4 h LYS 278 Cb 1.17 -0.19 -0.00 0.00 0.08 0.00 0.00 32.23 33.29 3kr4 h LYS 278 CO 0.01 0.55 -0.08 1.05 -0.57 0.00 0.00 179.45 180.41 3kr4 h GLU 279 N 0.86 0.00 0.00 3.15 4.11 -1.80 -2.06 114.58 118.83 3kr4 h GLU 279 Ca 0.32 0.00 -0.04 0.00 0.07 0.00 0.00 59.36 59.71 3kr4 h GLU 279 Cb 0.18 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.43 3kr4 h GLU 279 CO -0.11 0.08 -0.19 0.93 0.07 0.00 0.00 179.01 179.80 3kr4 h GLU 280 N 0.00 0.00 0.64 1.06 4.39 -1.32 -3.28 114.58 116.06 3kr4 h GLU 280 Ca -0.00 0.00 -0.03 0.00 0.34 0.00 0.00 59.36 59.67 3kr4 h GLU 280 Cb 0.17 0.00 0.01 0.00 -0.10 0.00 0.00 28.75 28.82 3kr4 h GLU 280 CO 0.01 0.19 -0.31 0.28 -1.16 0.00 0.00 179.01 178.02 3kr4 h VAL 281 N 0.00 0.38 0.00 3.13 2.07 -1.42 0.15 116.25 120.56 3kr4 h VAL 281 Ca -0.00 0.00 -0.10 0.00 0.82 0.00 0.00 66.70 67.42 3kr4 h VAL 281 Cb 0.64 0.38 -0.01 0.00 -1.52 0.00 0.00 31.29 30.77 3kr4 h VAL 281 CO 0.02 0.00 -0.47 -0.33 0.02 0.00 0.00 177.57 176.82 3kr4 h GLU 282 N -0.85 0.00 -0.42 1.57 4.39 -1.75 -1.70 114.58 115.81 3kr4 h GLU 282 Ca -0.09 0.00 -0.02 0.00 0.34 0.00 0.00 59.36 59.59 3kr4 h GLU 282 Cb 0.65 0.00 -0.02 0.00 -0.10 0.00 0.00 28.75 29.29 3kr4 h GLU 282 CO 0.14 0.47 0.18 -0.22 -1.16 0.00 0.00 179.01 178.42 3kr4 h LYS 283 N 0.00 0.63 -0.74 2.33 3.64 -1.60 -1.97 116.57 118.87 3kr4 h LYS 283 Ca -0.00 -0.11 -0.00 0.00 -1.27 0.00 0.00 60.65 59.26 3kr4 h LYS 283 Cb 0.99 -0.10 -0.04 0.00 -0.41 0.00 0.00 32.23 32.66 3kr4 h LYS 283 CO 0.06 0.58 0.44 0.00 -2.27 0.00 0.00 179.45 178.26 3kr4 h ALA 284 N 1.02 1.39 -0.38 5.00 0.00 -0.21 -1.29 119.26 124.79 3kr4 h ALA 284 Ca 0.14 -0.08 -0.12 0.00 0.00 0.00 0.00 54.91 54.85 3kr4 h ALA 284 Cb 0.18 -0.30 -0.01 0.00 0.00 0.00 0.00 17.79 17.65 3kr4 h ALA 284 CO -0.01 0.53 -0.24 -0.09 0.00 0.00 0.00 179.25 179.43 3kr4 h ARG 285 N 1.02 0.76 -0.15 0.00 2.43 -1.13 0.24 114.38 117.54 3kr4 h ARG 285 Ca 0.27 -0.31 -0.06 0.00 -0.81 0.00 0.00 59.98 59.06 3kr4 h ARG 285 Cb -0.04 -0.03 -0.00 0.00 -0.42 0.00 0.00 29.97 29.48 3kr4 h ARG 285 CO -0.05 0.93 -0.15 0.28 -1.51 0.00 0.00 179.97 179.47 3kr4 h VAL 286 N 0.66 1.34 -0.76 0.20 2.07 -1.01 -1.82 116.25 116.93 3kr4 h VAL 286 Ca 0.09 -1.30 -0.01 0.00 0.82 0.00 0.00 66.70 66.30 3kr4 h VAL 286 Cb 0.75 1.85 -0.04 0.00 -1.52 0.00 0.00 31.29 32.34 3kr4 h VAL 286 CO 0.06 0.38 0.44 1.88 0.02 0.00 0.00 177.57 180.35 3kr4 h TYR 287 N 0.01 1.02 -0.40 1.57 -1.99 -1.13 0.49 116.97 116.54 3kr4 h TYR 287 Ca 0.03 -0.01 0.05 0.00 2.00 0.00 0.00 58.73 60.79 3kr4 h TYR 287 Cb 0.67 -0.33 -0.04 0.00 2.00 0.00 0.00 36.73 39.03 3kr4 h TYR 287 CO 0.08 0.70 0.13 -0.92 -0.00 0.00 0.00 178.16 178.16 3kr4 h TYR 288 N 1.04 0.24 -0.30 4.88 3.20 -0.50 -1.85 116.97 123.68 3kr4 h TYR 288 Ca 0.27 0.02 -0.16 0.00 3.14 0.00 0.00 58.73 62.00 3kr4 h TYR 288 Cb -0.00 -0.05 -0.01 0.00 1.54 0.00 0.00 36.73 38.21 3kr4 h TYR 288 CO -0.00 0.09 -0.45 0.35 -1.64 0.00 0.00 178.16 176.50 3kr4 h PHE 289 N 0.29 0.96 -0.80 -3.82 3.57 -0.41 0.15 116.94 116.88 3kr4 h PHE 289 Ca 0.18 -0.31 0.02 0.00 3.53 0.00 0.00 57.97 61.40 3kr4 h PHE 289 Cb 0.17 -0.20 -0.04 0.00 2.79 0.00 0.00 35.95 38.67 3kr4 h PHE 289 CO -0.15 1.10 0.52 0.78 -2.23 0.00 0.00 178.31 178.33 3kr4 h GLY 290 N 0.86 1.15 2.00 2.40 0.00 -0.83 0.41 103.07 109.06 3kr4 h GLY 290 Ca 0.04 -0.40 -0.16 0.00 0.00 0.00 0.00 47.33 46.81 3kr4 h GLY 290 CO 0.10 0.37 -0.74 0.00 0.00 0.00 0.00 176.54 176.27 3kr4 h THR 291 N 1.04 1.42 0.10 4.70 1.03 -1.00 -2.11 112.91 118.08 3kr4 h THR 291 Ca 0.31 -2.64 -0.26 0.00 -0.01 0.00 0.00 66.41 63.81 3kr4 h THR 291 Cb -0.05 2.47 0.00 0.00 -1.07 0.00 0.00 68.15 69.50 3kr4 h THR 291 CO -0.09 0.73 -1.17 0.22 -0.01 0.00 0.00 175.52 175.19 3kr4 h TYR 292 N 0.00 0.45 -0.06 0.00 3.20 -0.15 -1.42 116.97 119.00 3kr4 h TYR 292 Ca -0.01 -0.32 0.00 0.00 3.14 0.00 0.00 58.73 61.54 3kr4 h TYR 292 Cb 1.41 -0.02 -0.00 0.00 1.54 0.00 0.00 36.73 39.66 3kr4 h TYR 292 CO 0.00 1.23 0.04 -0.92 -1.64 0.00 0.00 178.16 176.87 3kr4 h TYR 293 N 0.09 0.07 -0.37 -3.82 3.20 -0.15 -1.14 116.97 114.85 3kr4 h TYR 293 Ca -0.11 0.00 0.08 0.00 3.14 0.00 0.00 58.73 61.83 3kr4 h TYR 293 Cb 1.89 -0.03 -0.07 0.00 1.54 0.00 0.00 36.73 40.06 3kr4 h TYR 293 CO 0.06 0.05 -0.12 0.00 -1.64 0.00 0.00 178.16 176.51 3kr4 h ALA 294 N 1.02 0.20 -0.61 1.82 0.00 -1.26 -2.16 119.26 118.27 3kr4 h ALA 294 Ca 0.02 0.14 0.12 0.00 0.00 0.00 0.00 54.91 55.20 3kr4 h ALA 294 Cb -0.01 0.32 -0.10 0.00 0.00 0.00 0.00 17.79 18.01 3kr4 h ALA 294 CO -0.00 -0.48 0.05 1.03 0.00 0.00 0.00 179.25 179.84 3kr4 h SER 295 N -0.04 -0.17 -0.93 0.00 0.87 -1.07 -0.54 113.55 111.67 3kr4 h SER 295 Ca 0.18 0.14 0.01 0.00 -1.23 0.00 0.00 61.79 60.88 3kr4 h SER 295 Cb 0.31 0.23 -0.05 0.00 -0.44 0.00 0.00 62.40 62.45 3kr4 h SER 295 CO -0.40 -0.07 0.61 1.56 -0.53 0.00 0.00 176.83 178.00 3kr4 h GLN 296 N 0.16 1.23 -0.29 2.24 4.20 -0.69 0.18 115.11 122.14 3kr4 h GLN 296 Ca 0.32 -0.08 -0.14 0.00 0.06 0.00 0.00 58.65 58.81 3kr4 h GLN 296 Cb 0.51 -0.27 -0.00 0.00 0.30 0.00 0.00 27.48 28.01 3kr4 h GLN 296 CO -0.48 0.82 -0.36 -0.07 -0.67 0.00 0.00 178.83 178.07 3kr4 h LEU 297 N 1.27 0.82 0.13 1.46 3.38 -0.63 -1.90 115.31 119.83 3kr4 h LEU 297 Ca 0.34 -0.49 -0.01 0.00 0.09 0.00 0.00 57.88 57.81 3kr4 h LEU 297 Cb -0.13 -0.23 0.00 0.00 0.09 0.00 0.00 40.66 40.39 3kr4 h LEU 297 CO -0.07 1.15 -0.06 0.40 0.09 0.00 0.00 178.44 179.95 3kr4 h ILE 298 N 0.51 1.04 -0.29 1.22 2.04 -0.80 -3.01 117.51 118.22 3kr4 h ILE 298 Ca 0.04 -0.79 0.00 0.00 1.00 0.00 0.00 64.86 65.11 3kr4 h ILE 298 Cb 0.95 1.53 -0.01 0.00 -0.74 0.00 0.00 36.82 38.54 3kr4 h ILE 298 CO 0.09 0.19 0.19 0.00 0.00 0.00 0.00 178.15 178.61 3kr4 h ALA 299 N 0.25 1.78 -2.09 1.87 0.00 -0.72 -3.41 119.26 116.94 3kr4 h ALA 299 Ca -0.02 -0.03 -0.61 0.00 0.00 0.00 0.00 54.91 54.26 3kr4 h ALA 299 Cb 0.43 -0.12 0.03 0.00 0.00 0.00 0.00 17.79 18.13 3kr4 h ALA 299 CO 0.03 0.20 1.02 0.00 0.00 0.00 0.00 179.25 180.50 3kr4 n ALA 300 N -2.49 1.00 -1.17 0.00 0.00 -0.72 -4.93 120.51 112.19 3kr4 n ALA 300 Ca 0.01 0.33 -0.30 0.00 0.00 0.00 0.00 53.44 53.48 3kr4 n ALA 300 Cb 0.07 -2.46 0.15 0.00 0.00 0.00 0.00 19.45 17.21 3kr4 n ALA 300 CO 0.00 0.00 0.00 -2.14 0.00 0.00 0.00 177.50 175.36 3kr4 s PRO 301 N 3.24 1.05 0.56 0.00 0.02 -1.26 -4.56 135.00 134.05 3kr4 s PRO 301 Ca 0.89 0.78 0.34 0.00 0.02 0.00 0.00 61.00 63.03 3kr4 s PRO 301 Cb -0.69 -1.79 1.60 0.00 0.02 0.00 0.00 34.50 33.64 3kr4 s PRO 301 CO 0.48 -2.37 2.08 0.77 -0.33 0.00 0.00 177.00 177.63 3kr4 h SER 302 N -1.64 0.00 1.06 2.53 0.02 -1.83 0.11 113.55 113.80 3kr4 h SER 302 Ca -0.51 0.00 -0.03 0.00 -0.84 0.00 0.00 61.79 60.41 3kr4 h SER 302 Cb 1.29 0.00 -0.00 0.00 0.14 0.00 0.00 62.40 63.83 3kr4 h SER 302 CO 0.55 0.05 -0.16 -0.55 -1.14 0.00 0.00 176.83 175.58 3kr4 h ASN 303 N 0.00 0.00 0.02 3.07 -1.07 -1.94 -3.33 115.58 112.33 3kr4 h ASN 303 Ca -0.00 0.00 -0.34 0.00 0.07 0.00 0.00 56.30 56.03 3kr4 h ASN 303 Cb 0.37 0.00 -0.05 0.00 -2.07 0.00 0.00 38.32 36.57 3kr4 h ASN 303 CO 0.01 0.16 -1.92 -1.22 0.07 0.00 0.00 177.43 174.53 3kr4 n TYR 304 N -3.28 0.66 -3.37 4.14 4.01 -0.15 -4.39 117.16 114.78 3kr4 n TYR 304 Ca 0.01 0.23 -0.45 0.00 -0.16 0.00 0.00 57.90 57.53 3kr4 n TYR 304 Cb 0.42 -1.07 -0.05 0.00 -0.31 0.00 0.00 39.34 38.32 3kr4 n TYR 304 CO 0.00 0.00 0.00 0.00 -0.46 0.00 0.00 176.86 176.40 3kr4 s ASN 306 N 3.09 2.89 0.38 0.00 2.20 -1.26 -4.37 114.94 117.87 3kr4 s ASN 306 Ca 0.06 -1.54 0.06 0.00 -0.94 0.00 0.00 52.86 50.50 3kr4 s ASN 306 Cb -0.26 0.24 0.77 0.00 -2.00 0.00 0.00 41.25 40.00 3kr4 s ASN 306 CO 0.00 -0.77 2.01 -0.65 -2.94 0.00 0.00 177.10 174.75 3kr4 h PRO 307 N 1.84 0.67 -0.01 3.55 0.11 -1.87 0.12 132.00 136.42 3kr4 h PRO 307 Ca -0.39 -0.04 -0.01 0.00 0.11 0.00 0.00 66.00 65.67 3kr4 h PRO 307 Cb 1.27 -0.15 0.00 0.00 0.11 0.00 0.00 31.00 32.23 3kr4 h PRO 307 CO 0.65 0.44 -0.04 0.28 -0.21 0.00 0.00 178.00 179.12 3kr4 h VAL 308 N 0.69 1.54 -0.40 3.15 2.07 -1.95 -2.58 116.25 118.77 3kr4 h VAL 308 Ca 0.22 -1.65 -0.08 0.00 0.82 0.00 0.00 66.70 66.01 3kr4 h VAL 308 Cb 0.05 2.63 -0.02 0.00 -1.52 0.00 0.00 31.29 32.43 3kr4 h VAL 308 CO -0.06 0.43 -0.08 0.77 0.02 0.00 0.00 177.57 178.66 3kr4 h SER 309 N -0.63 0.68 -0.24 0.57 4.64 -1.81 -0.36 113.55 116.38 3kr4 h SER 309 Ca -0.00 -0.18 -0.04 0.00 -0.47 0.00 0.00 61.79 61.10 3kr4 h SER 309 Cb 0.74 -0.18 -0.01 0.00 -0.31 0.00 0.00 62.40 62.64 3kr4 h SER 309 CO 0.01 0.80 0.01 0.25 -0.87 0.00 0.00 176.83 177.03 3kr4 h LEU 310 N 0.64 0.41 -1.00 5.97 6.46 -0.87 0.42 115.31 127.35 3kr4 h LEU 310 Ca 0.12 -0.30 -0.09 0.00 -0.12 0.00 0.00 57.88 57.48 3kr4 h LEU 310 Cb 0.52 -0.11 -0.01 0.00 -0.73 0.00 0.00 40.66 40.32 3kr4 h LEU 310 CO 0.03 0.61 -0.45 0.77 -0.62 0.00 0.00 178.44 178.78 3kr4 h SER 311 N 0.21 0.00 -0.54 1.25 4.64 -1.37 -1.60 113.55 116.13 3kr4 h SER 311 Ca 0.07 0.00 -0.04 0.00 -0.47 0.00 0.00 61.79 61.35 3kr4 h SER 311 Cb 0.39 0.00 -0.02 0.00 -0.31 0.00 0.00 62.40 62.46 3kr4 h SER 311 CO 0.01 0.45 0.19 0.78 -0.87 0.00 0.00 176.83 177.39 3kr4 h ASN 312 N 0.00 0.78 -0.66 4.97 2.35 -0.84 -2.30 115.58 119.88 3kr4 h ASN 312 Ca -0.00 -0.19 0.03 0.00 -0.55 0.00 0.00 56.30 55.58 3kr4 h ASN 312 Cb 0.89 -0.20 -0.04 0.00 0.05 0.00 0.00 38.32 39.01 3kr4 h ASN 312 CO 0.06 0.76 0.41 0.00 -1.65 0.00 0.00 177.43 177.01 3kr4 h ALA 313 N 1.05 0.85 -0.53 -0.83 0.00 -0.52 -2.18 119.26 117.10 3kr4 h ALA 313 Ca 0.18 -0.02 -0.04 0.00 0.00 0.00 0.00 54.91 55.02 3kr4 h ALA 313 Cb 0.25 -0.21 -0.03 0.00 0.00 0.00 0.00 17.79 17.80 3kr4 h ALA 313 CO -0.01 0.18 0.16 0.00 0.00 0.00 0.00 179.25 179.58 3kr4 h ALA 314 N 1.28 1.28 -0.24 0.00 0.00 -1.10 -0.97 119.26 119.51 3kr4 h ALA 314 Ca 0.26 -0.18 -0.03 0.00 0.00 0.00 0.00 54.91 54.97 3kr4 h ALA 314 Cb 0.01 -0.22 -0.01 0.00 0.00 0.00 0.00 17.79 17.57 3kr4 h ALA 314 CO -0.10 0.51 0.05 0.28 0.00 0.00 0.00 179.25 179.99 3kr4 h VAL 315 N 0.77 1.22 -0.50 0.00 2.07 -1.23 0.95 116.25 119.52 3kr4 h VAL 315 Ca 0.18 -0.73 -0.03 0.00 0.82 0.00 0.00 66.70 66.94 3kr4 h VAL 315 Cb 0.24 1.24 -0.02 0.00 -1.52 0.00 0.00 31.29 31.22 3kr4 h VAL 315 CO -0.01 0.23 0.21 -0.08 0.02 0.00 0.00 177.57 177.94 3kr4 h GLU 316 N 0.21 0.72 -0.21 1.57 4.81 -1.00 0.26 114.58 120.94 3kr4 h GLU 316 Ca 0.08 -0.10 -0.04 0.00 -0.13 0.00 0.00 59.36 59.17 3kr4 h GLU 316 Cb 0.31 -0.13 -0.01 0.00 0.63 0.00 0.00 28.75 29.55 3kr4 h GLU 316 CO 0.00 0.59 -0.03 1.25 -0.73 0.00 0.00 179.01 180.09 3kr4 h LEU 317 N 0.71 0.38 -0.83 1.64 5.85 -0.91 -1.37 115.31 120.78 3kr4 h LEU 317 Ca 0.17 -0.35 -0.01 0.00 0.84 0.00 0.00 57.88 58.54 3kr4 h LEU 317 Cb 0.13 -0.10 -0.04 0.00 0.37 0.00 0.00 40.66 41.02 3kr4 h LEU 317 CO -0.02 0.64 0.49 0.00 -0.34 0.00 0.00 178.44 179.22 3kr4 h ALA 318 N 0.76 1.06 -0.37 1.25 0.00 -0.36 -2.02 119.26 119.59 3kr4 h ALA 318 Ca 0.05 -0.10 -0.00 0.00 0.00 0.00 0.00 54.91 54.86 3kr4 h ALA 318 Cb 0.46 -0.33 -0.02 0.00 0.00 0.00 0.00 17.79 17.90 3kr4 h ALA 318 CO 0.02 0.53 0.22 1.96 0.00 0.00 0.00 179.25 181.98 3kr4 h GLN 319 N 1.14 0.50 0.00 0.00 4.20 -0.88 0.80 115.11 120.87 3kr4 h GLN 319 Ca 0.30 -0.04 -0.03 0.00 0.06 0.00 0.00 58.65 58.93 3kr4 h GLN 319 Cb -0.03 -0.10 -0.00 0.00 0.30 0.00 0.00 27.48 27.64 3kr4 h GLN 319 CO -0.05 0.37 -0.13 0.87 -0.67 0.00 0.00 178.83 179.22 3kr4 h LYS 320 N 0.48 0.00 -0.02 1.46 1.57 -0.92 -2.92 116.57 116.22 3kr4 h LYS 320 Ca 0.13 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.91 3kr4 h LYS 320 Cb 0.00 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.31 3kr4 h LYS 320 CO -0.02 0.13 -0.33 1.28 -0.57 0.00 0.00 179.45 179.93 3kr4 n LEU 321 N -4.30 2.14 -2.47 2.94 4.77 -0.79 -4.98 117.00 114.31 3kr4 n LEU 321 Ca -0.03 -0.76 -0.20 0.00 -0.03 0.00 0.00 56.01 55.00 3kr4 n LEU 321 Cb 0.20 -0.01 0.01 0.00 -2.33 0.00 0.00 43.42 41.29 3kr4 n LEU 321 CO 0.35 0.38 -0.15 -0.46 -1.33 0.00 0.00 177.39 176.19 3kr4 n ASN 322 N 0.24 -5.70 -4.81 -1.43 0.23 -0.20 -4.94 115.26 98.65 3kr4 n ASN 322 Ca 0.11 -0.12 -0.35 0.00 -0.53 0.00 0.00 54.58 53.68 3kr4 n ASN 322 Cb 0.48 -4.65 -0.06 0.00 -2.08 0.00 0.00 39.78 33.48 3kr4 n ASN 322 CO 0.00 0.00 0.00 -0.76 -0.93 0.00 0.00 177.26 175.57 3kr4 s LEU 323 N -5.87 4.27 0.42 -4.53 1.43 0.10 -5.03 118.68 109.48 3kr4 s LEU 323 Ca 0.12 1.48 -0.26 0.00 -1.03 0.00 0.00 54.13 54.44 3kr4 s LEU 323 Cb -0.05 -3.79 -0.08 0.00 0.03 0.00 0.00 46.19 42.29 3kr4 s LEU 323 CO 0.14 -0.05 1.31 -1.83 0.23 0.00 0.00 176.35 176.16 3kr4 s GLU 324 N -2.22 3.91 0.00 1.70 4.04 -1.12 -4.55 118.70 120.46 3kr4 s GLU 324 Ca 0.47 2.17 -0.09 0.00 0.04 0.00 0.00 54.97 57.56 3kr4 s GLU 324 Cb -0.16 -2.72 0.01 0.00 0.02 0.00 0.00 34.13 31.28 3kr4 s GLU 324 CO 0.20 -0.55 0.17 1.52 -1.84 0.00 0.00 175.26 174.77 3kr4 s TYR 325 N -1.27 -0.00 -0.09 4.83 -0.85 -1.26 -0.62 117.35 118.08 3kr4 s TYR 325 Ca 0.58 -0.06 -0.05 0.00 -0.52 0.00 0.00 57.07 57.02 3kr4 s TYR 325 Cb -0.38 -0.02 0.04 0.00 0.38 0.00 0.00 41.96 41.98 3kr4 s TYR 325 CO 0.49 -0.31 0.21 0.21 -1.52 0.00 0.00 175.55 174.63 3kr4 s LYS 326 N -1.41 0.18 -0.22 -3.49 2.20 -0.30 -5.01 119.74 111.69 3kr4 s LYS 326 Ca -0.14 0.46 -0.06 0.00 -0.36 0.00 0.00 55.97 55.87 3kr4 s LYS 326 Cb -0.07 -0.11 -0.03 0.00 -1.51 0.00 0.00 37.83 36.11 3kr4 s LYS 326 CO 0.02 -0.15 0.03 0.42 -0.36 0.00 0.00 175.35 175.31 3kr4 s ILE 327 N 1.12 4.14 -0.16 5.43 -1.09 -1.26 -1.28 121.20 128.10 3kr4 s ILE 327 Ca -0.08 -0.24 -0.18 0.00 -2.23 0.00 0.00 60.65 57.92 3kr4 s ILE 327 Cb -0.10 -2.90 -0.04 0.00 -1.58 0.00 0.00 42.46 37.84 3kr4 s ILE 327 CO -0.07 0.39 0.48 -0.76 -1.23 0.00 0.00 174.94 173.74 3kr4 s LEU 328 N 1.29 4.22 0.00 2.97 1.02 0.24 -4.89 118.68 123.53 3kr4 s LEU 328 Ca 0.04 0.73 0.05 0.00 0.02 0.00 0.00 54.13 54.97 3kr4 s LEU 328 Cb -0.15 -2.67 0.09 0.00 0.02 0.00 0.00 46.19 43.48 3kr4 s LEU 328 CO 0.02 -0.07 0.68 0.61 0.02 0.00 0.00 176.35 177.61 3kr4 n GLY 329 N 3.55 1.56 0.36 -3.19 0.00 -1.26 -0.79 105.19 105.41 3kr4 n GLY 329 Ca -0.07 -2.15 0.03 0.00 0.00 0.00 0.00 46.02 43.84 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 -0.12 1.12 -0.40 1.61 2.07 -1.96 -1.17 116.25 117.39 3kr4 h VAL 330 Ca -0.23 -0.33 -0.14 0.00 0.82 0.00 0.00 66.70 66.82 3kr4 h VAL 330 Cb 0.97 0.07 -0.01 0.00 -1.52 0.00 0.00 31.29 30.80 3kr4 h VAL 330 CO 0.29 0.18 -0.32 0.50 0.02 0.00 0.00 177.57 178.24 3kr4 h LYS 331 N 0.97 0.89 -0.14 1.57 3.11 -1.96 0.14 116.57 121.15 3kr4 h LYS 331 Ca 0.32 -0.43 -0.17 0.00 -2.81 0.00 0.00 60.65 57.56 3kr4 h LYS 331 Cb 0.06 -0.00 -0.01 0.00 -1.00 0.00 0.00 32.23 31.28 3kr4 h LYS 331 CO -0.10 1.08 -0.62 0.93 -2.81 0.00 0.00 179.45 177.94 3kr4 h GLU 332 N 0.75 0.48 -0.60 1.90 5.08 -1.85 -2.21 114.58 118.12 3kr4 h GLU 332 Ca 0.08 -0.33 -0.07 0.00 -1.00 0.00 0.00 59.36 58.04 3kr4 h GLU 332 Cb 0.89 0.05 -0.03 0.00 0.50 0.00 0.00 28.75 30.17 3kr4 h GLU 332 CO 0.08 0.95 0.11 -0.07 -1.00 0.00 0.00 179.01 179.08 3kr4 h LEU 333 N 0.35 0.91 -0.44 1.33 3.38 -0.75 -0.68 115.31 119.41 3kr4 h LEU 333 Ca -0.01 -0.19 -0.01 0.00 0.09 0.00 0.00 57.88 57.76 3kr4 h LEU 333 Cb 1.17 -0.24 -0.02 0.00 0.09 0.00 0.00 40.66 41.66 3kr4 h LEU 333 CO 0.11 0.90 0.24 -0.33 0.09 0.00 0.00 178.44 179.45 3kr4 h GLU 334 N 0.91 0.62 -0.34 1.13 5.08 -0.87 -1.87 114.58 119.25 3kr4 h GLU 334 Ca 0.19 -0.08 -0.03 0.00 -1.00 0.00 0.00 59.36 58.44 3kr4 h GLU 334 Cb 0.37 -0.12 -0.02 0.00 0.50 0.00 0.00 28.75 29.49 3kr4 h GLU 334 CO 0.01 0.51 0.08 0.93 -1.00 0.00 0.00 179.01 179.53 3kr4 h GLU 335 N 0.58 0.49 -0.01 2.33 5.08 -1.01 0.16 114.58 122.20 3kr4 h GLU 335 Ca 0.16 -0.08 0.00 0.00 -1.00 0.00 0.00 59.36 58.44 3kr4 h GLU 335 Cb 0.07 -0.09 0.00 0.00 0.50 0.00 0.00 28.75 29.23 3kr4 h GLU 335 CO -0.02 0.46 0.00 1.28 -1.00 0.00 0.00 179.01 179.72 3kr4 n LEU 336 N -4.35 0.50 -1.81 1.33 4.77 -0.30 -4.92 117.00 112.23 3kr4 n LEU 336 Ca 0.02 -0.17 -0.16 0.00 -0.03 0.00 0.00 56.01 55.67 3kr4 n LEU 336 Cb 0.18 -0.00 -0.01 0.00 -2.33 0.00 0.00 43.42 41.26 3kr4 n LEU 336 CO 0.37 0.08 -0.20 0.29 -1.33 0.00 0.00 177.39 176.60 3kr4 n LYS 337 N -0.60 -1.29 -0.93 3.23 5.02 0.04 -4.67 118.16 118.97 3kr4 n LYS 337 Ca 0.22 0.82 -0.28 0.00 -2.02 0.00 0.00 58.31 57.04 3kr4 n LYS 337 Cb 0.19 -5.21 -0.02 0.00 -0.02 0.00 0.00 35.03 29.97 3kr4 n LYS 337 CO 0.00 0.00 0.00 -1.33 -0.52 0.00 0.00 177.40 175.55 3kr4 n MET 338 N -2.56 2.34 0.12 1.97 2.81 -0.91 -2.36 117.12 118.52 3kr4 n MET 338 Ca -0.19 -1.68 -0.00 0.00 -1.81 0.00 0.00 57.70 54.02 3kr4 n MET 338 Cb 0.64 -2.60 0.29 0.00 -0.71 0.00 0.00 33.22 30.84 3kr4 n MET 338 CO 0.00 0.00 0.00 0.78 1.51 0.00 0.00 175.97 178.26 3kr4 h GLY 339 N 8.75 0.21 0.59 3.03 0.00 -1.79 -0.49 103.07 113.38 3kr4 h GLY 339 Ca 0.56 -0.18 -0.02 0.00 0.00 0.00 0.00 47.33 47.69 3kr4 h GLY 339 CO 1.58 0.16 -0.15 0.00 0.00 0.00 0.00 176.54 178.13 3kr4 h ALA 340 N 1.49 -0.43 -0.34 3.60 0.00 -1.83 -1.95 119.26 119.80 3kr4 h ALA 340 Ca 0.02 -0.19 0.07 0.00 0.00 0.00 0.00 54.91 54.82 3kr4 h ALA 340 Cb 0.67 0.17 -0.07 0.00 0.00 0.00 0.00 17.79 18.56 3kr4 h ALA 340 CO 0.05 -0.54 -0.15 -0.92 0.00 0.00 0.00 179.25 177.70 3kr4 h TYR 341 N -0.85 -0.36 -0.13 0.00 3.20 -1.56 -2.74 116.97 114.54 3kr4 h TYR 341 Ca -0.04 0.04 -0.04 0.00 3.14 0.00 0.00 58.73 61.82 3kr4 h TYR 341 Cb 0.52 0.21 -0.01 0.00 1.54 0.00 0.00 36.73 38.99 3kr4 h TYR 341 CO 0.03 -0.22 -0.12 -0.07 -1.64 0.00 0.00 178.16 176.14 3kr4 h LEU 342 N -0.09 0.19 -0.46 2.82 3.38 -1.13 -2.86 115.31 117.17 3kr4 h LEU 342 Ca 0.17 -0.04 0.02 0.00 0.09 0.00 0.00 57.88 58.13 3kr4 h LEU 342 Cb 0.35 -0.05 -0.03 0.00 0.09 0.00 0.00 40.66 41.02 3kr4 h LEU 342 CO -0.40 0.34 0.26 0.28 0.09 0.00 0.00 178.44 179.00 3kr4 h SER 343 N 0.20 0.41 -0.98 -0.43 0.02 -1.03 -2.55 113.55 109.19 3kr4 h SER 343 Ca 0.04 0.01 0.03 0.00 -0.84 0.00 0.00 61.79 61.03 3kr4 h SER 343 Cb 0.34 -0.08 -0.06 0.00 0.14 0.00 0.00 62.40 62.75 3kr4 h SER 343 CO 0.02 0.29 0.64 0.58 -1.14 0.00 0.00 176.83 177.22 3kr4 h VAL 344 N 0.52 1.18 -0.00 2.27 2.07 -1.45 -2.53 116.25 118.31 3kr4 h VAL 344 Ca 0.19 -0.43 0.00 0.00 0.82 0.00 0.00 66.70 67.28 3kr4 h VAL 344 Cb 0.04 -0.18 0.00 0.00 -1.52 0.00 0.00 31.29 29.63 3kr4 h VAL 344 CO -0.10 0.23 -0.10 0.61 0.02 0.00 0.00 177.57 178.23 3kr4 n GLY 345 N -1.37 -0.85 0.36 2.17 0.00 -0.99 -4.25 105.19 100.26 3kr4 n GLY 345 Ca 0.13 -0.28 0.08 0.00 0.00 0.00 0.00 46.02 45.95 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 0.70 0.75 -0.00 1.61 1.57 -1.11 -1.05 116.57 119.04 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 0.35 -0.17 0.00 0.00 0.08 0.00 0.00 32.23 32.49 3kr4 h LYS 346 CO 0.00 0.50 -0.04 0.41 -0.57 0.00 0.00 179.45 179.74 3kr4 n GLY 347 N -1.44 -0.91 3.86 3.86 0.00 -1.24 -4.48 105.19 104.84 3kr4 n GLY 347 Ca 0.13 -0.25 -0.33 0.00 0.00 0.00 0.00 46.02 45.58 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 -2.29 6.74 0.17 1.61 0.15 -0.40 -4.60 113.70 115.08 3kr4 s SER 348 Ca 0.36 1.11 0.24 0.00 0.70 0.00 0.00 55.95 58.36 3kr4 s SER 348 Cb 0.21 -2.30 0.91 0.00 -1.71 0.00 0.00 66.02 63.12 3kr4 s SER 348 CO 0.42 -0.10 1.74 1.15 1.20 0.00 0.00 173.24 177.66 3kr4 n MET 349 N -0.06 0.17 -3.62 5.44 0.00 -1.26 -4.75 117.12 113.04 3kr4 n MET 349 Ca 0.01 0.26 -0.36 0.00 0.00 0.00 0.00 57.70 57.60 3kr4 n MET 349 Cb 0.53 -1.75 -0.09 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 3.35 0.38 3.17 1.51 -1.26 -4.90 117.35 116.45 3kr4 s TYR 350 Ca 0.09 0.34 -0.28 0.00 -1.01 0.00 0.00 57.07 56.20 3kr4 s TYR 350 Cb 0.12 -2.30 -0.11 0.00 -0.11 0.00 0.00 41.96 39.56 3kr4 s TYR 350 CO 0.48 0.11 1.47 -2.30 -1.11 0.00 0.00 175.55 174.20 3kr4 n PRO 351 N 4.12 2.62 -1.69 -1.71 -0.02 -1.26 -4.83 135.00 132.23 3kr4 n PRO 351 Ca -0.14 0.92 -0.43 0.00 -2.02 0.00 0.00 63.50 61.83 3kr4 n PRO 351 Cb 0.52 -2.64 -0.01 0.00 -0.02 0.00 0.00 33.50 31.36 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 0.47 2.58 -3.79 2.55 4.13 -1.26 -4.47 115.26 115.47 3kr4 n ASN 352 Ca 0.02 1.20 -0.22 0.00 1.68 0.00 0.00 54.58 57.25 3kr4 n ASN 352 Cb 0.39 -1.46 -0.17 0.00 -1.54 0.00 0.00 39.78 36.99 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 -1.87 0.64 -0.25 3.52 -0.14 -0.97 -4.06 119.74 116.60 3kr4 s LYS 353 Ca 0.56 0.07 -0.10 0.00 -1.36 0.00 0.00 55.97 55.15 3kr4 s LYS 353 Cb -0.58 -0.94 -0.04 0.00 -1.68 0.00 0.00 37.83 34.59 3kr4 s LYS 353 CO 0.62 -0.27 0.14 0.12 -0.76 0.00 0.00 175.35 175.20 3kr4 s PHE 354 N 1.79 3.22 -0.08 3.18 2.19 0.03 -1.45 117.98 126.87 3kr4 s PHE 354 Ca 0.02 0.03 -0.18 0.00 0.33 0.00 0.00 56.93 57.13 3kr4 s PHE 354 Cb -0.13 -2.28 -0.05 0.00 -1.31 0.00 0.00 43.02 39.26 3kr4 s PHE 354 CO -0.04 -0.10 0.50 0.42 1.83 0.00 0.00 175.22 177.83 3kr4 s ILE 355 N 1.34 5.11 -0.29 3.12 1.01 0.37 -0.59 121.20 131.27 3kr4 s ILE 355 Ca 0.06 1.01 -0.04 0.00 0.00 0.00 0.00 60.65 61.69 3kr4 s ILE 355 Cb -0.15 -3.83 0.10 0.00 0.01 0.00 0.00 42.46 38.59 3kr4 s ILE 355 CO 0.06 0.37 0.13 -2.28 0.00 0.00 0.00 174.94 173.22 3kr4 s HIS 356 N 0.29 0.45 0.15 3.97 2.46 -0.40 -1.71 115.29 120.50 3kr4 s HIS 356 Ca 0.27 -0.99 0.03 0.00 0.47 0.00 0.00 55.06 54.84 3kr4 s HIS 356 Cb -0.16 -0.97 -0.04 0.00 -0.13 0.00 0.00 32.58 31.29 3kr4 s HIS 356 CO 0.12 -0.83 0.25 -0.51 -2.47 0.00 0.00 174.74 171.30 3kr4 s LEU 357 N 2.01 4.22 -0.02 8.88 1.43 -0.06 -1.15 118.68 133.99 3kr4 s LEU 357 Ca 0.10 0.11 0.01 0.00 -1.03 0.00 0.00 54.13 53.31 3kr4 s LEU 357 Cb -0.16 -2.80 0.02 0.00 0.03 0.00 0.00 46.19 43.27 3kr4 s LEU 357 CO -0.34 0.06 -0.02 -0.89 0.23 0.00 0.00 176.35 175.38 3kr4 s THR 358 N -1.74 0.29 -0.11 5.49 2.01 0.20 -0.77 115.64 121.01 3kr4 s THR 358 Ca 0.34 -0.05 -0.03 0.00 0.31 0.00 0.00 61.69 62.26 3kr4 s THR 358 Cb -0.11 -0.32 -0.03 0.00 0.01 0.00 0.00 72.50 72.05 3kr4 s THR 358 CO 0.27 0.14 0.01 -0.47 -0.69 0.00 0.00 174.62 173.88 3kr4 s TYR 359 N 0.58 3.17 -0.05 4.92 5.04 -0.10 -2.77 117.35 128.14 3kr4 s TYR 359 Ca -0.06 0.11 -0.00 0.00 -2.44 0.00 0.00 57.07 54.67 3kr4 s TYR 359 Cb -0.09 -1.86 0.03 0.00 0.35 0.00 0.00 41.96 40.38 3kr4 s TYR 359 CO -0.01 0.36 0.00 0.21 -1.34 0.00 0.00 175.55 174.77 3kr4 s LYS 360 N -0.52 0.41 0.68 4.97 2.20 -1.26 -0.68 119.74 125.54 3kr4 s LYS 360 Ca 0.09 0.11 -0.16 0.00 -0.36 0.00 0.00 55.97 55.65 3kr4 s LYS 360 Cb -0.12 -0.68 0.01 0.00 -1.51 0.00 0.00 37.83 35.53 3kr4 s LYS 360 CO 0.02 -0.21 1.18 -1.12 -0.36 0.00 0.00 175.35 174.86 3kr4 s SER 361 N 1.47 4.65 0.21 1.43 0.01 0.17 -4.96 113.70 116.69 3kr4 s SER 361 Ca -0.03 2.26 -0.07 0.00 1.31 0.00 0.00 55.95 59.42 3kr4 s SER 361 Cb -0.13 -2.58 0.17 0.00 0.21 0.00 0.00 66.02 63.69 3kr4 s SER 361 CO -0.03 -1.95 1.70 0.07 0.41 0.00 0.00 173.24 173.44 3kr4 h LYS 362 N 0.04 1.01 0.00 12.44 -0.00 -1.90 -3.47 116.57 124.69 3kr4 h LYS 362 Ca -0.48 -0.28 0.00 0.00 -0.00 0.00 0.00 60.65 59.89 3kr4 h LYS 362 Cb 1.28 -0.11 0.00 0.00 -0.00 0.00 0.00 32.23 33.40 3kr4 h LYS 362 CO 0.52 0.96 0.00 0.41 -0.00 0.00 0.00 179.45 181.34 3kr4 n GLY 363 N -0.55 1.16 3.77 0.07 0.00 -1.26 -4.98 105.19 103.39 3kr4 n GLY 363 Ca 0.03 -1.45 -0.39 0.00 0.00 0.00 0.00 46.02 44.21 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 -1.00 6.42 -0.36 1.61 1.47 -1.26 -4.94 116.67 118.60 3kr4 s ASP 364 Ca 0.00 2.51 -0.12 0.00 1.18 0.00 0.00 52.55 56.12 3kr4 s ASP 364 Cb 0.00 -2.63 0.01 0.00 -0.34 0.00 0.00 42.92 39.96 3kr4 s ASP 364 CO 0.00 -0.76 0.23 -0.69 0.68 0.00 0.00 175.17 174.63 3kr4 s VAL 365 N -1.32 4.93 -0.13 2.11 1.01 -1.26 -3.74 120.40 121.99 3kr4 s VAL 365 Ca 0.57 -0.56 0.18 0.00 0.00 0.00 0.00 61.98 62.17 3kr4 s VAL 365 Cb -0.35 -3.64 -0.18 0.00 0.00 0.00 0.00 36.38 32.20 3kr4 s VAL 365 CO 0.44 -0.13 0.64 0.29 0.00 0.00 0.00 175.10 176.33 3kr4 n LYS 366 N 5.06 0.64 -3.78 2.72 5.02 0.12 -4.93 118.16 123.01 3kr4 n LYS 366 Ca -0.12 0.10 -0.13 0.00 -2.02 0.00 0.00 58.31 56.13 3kr4 n LYS 366 Cb 0.48 -1.71 -0.14 0.00 -0.02 0.00 0.00 35.03 33.64 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 -2.97 0.08 -0.10 1.97 2.47 -0.86 -5.05 119.74 115.27 3kr4 s LYS 367 Ca -0.05 0.28 0.03 0.00 -1.56 0.00 0.00 55.97 54.66 3kr4 s LYS 367 Cb 0.09 -0.13 -0.01 0.00 -1.46 0.00 0.00 37.83 36.33 3kr4 s LYS 367 CO 0.83 -0.12 -0.19 0.15 0.16 0.00 0.00 175.35 176.18 3kr4 s LYS 368 N 0.85 3.08 -0.00 4.03 1.02 -1.26 -1.63 119.74 125.83 3kr4 s LYS 368 Ca -0.07 -0.79 0.01 0.00 0.02 0.00 0.00 55.97 55.15 3kr4 s LYS 368 Cb -0.09 -2.42 -0.00 0.00 -0.52 0.00 0.00 37.83 34.80 3kr4 s LYS 368 CO -0.04 0.26 -0.05 0.42 -0.92 0.00 0.00 175.35 175.02 3kr4 s ILE 369 N 0.19 0.38 -0.13 2.17 1.01 -0.25 -0.10 121.20 124.47 3kr4 s ILE 369 Ca -0.11 -0.22 -0.01 0.00 0.00 0.00 0.00 60.65 60.31 3kr4 s ILE 369 Cb -0.16 -0.33 -0.02 0.00 0.01 0.00 0.00 42.46 41.97 3kr4 s ILE 369 CO 0.06 0.10 -0.12 0.00 0.00 0.00 0.00 174.94 174.98 3kr4 s ALA 370 N -0.14 2.68 -0.20 9.38 0.00 -0.51 -0.33 121.76 132.65 3kr4 s ALA 370 Ca 0.02 -0.88 -0.03 0.00 0.00 0.00 0.00 51.96 51.07 3kr4 s ALA 370 Cb -0.02 -1.26 -0.01 0.00 0.00 0.00 0.00 23.12 21.83 3kr4 s ALA 370 CO -0.00 0.25 -0.06 -0.51 0.00 0.00 0.00 175.76 175.44 3kr4 s LEU 371 N 0.32 2.90 -0.16 0.00 1.43 0.39 -1.53 118.68 122.03 3kr4 s LEU 371 Ca -0.09 -0.35 0.01 0.00 -1.03 0.00 0.00 54.13 52.67 3kr4 s LEU 371 Cb -0.16 -1.72 0.01 0.00 0.03 0.00 0.00 46.19 44.35 3kr4 s LEU 371 CO 0.05 0.04 -0.18 -0.69 0.23 0.00 0.00 176.35 175.79 3kr4 s VAL 372 N 1.14 2.32 -0.09 -1.59 1.01 -0.09 -0.96 120.40 122.15 3kr4 s VAL 372 Ca 0.02 -0.88 0.02 0.00 0.00 0.00 0.00 61.98 61.14 3kr4 s VAL 372 Cb -0.14 -1.96 -0.02 0.00 0.00 0.00 0.00 36.38 34.25 3kr4 s VAL 372 CO -0.01 0.53 -0.14 -0.83 0.00 0.00 0.00 175.10 174.65 3kr4 s GLY 373 N 0.96 1.54 0.12 4.51 0.00 -0.33 -1.06 107.32 113.07 3kr4 s GLY 373 Ca -0.03 -0.94 -0.31 0.00 0.00 0.00 0.00 44.72 43.44 3kr4 s GLY 373 CO -0.04 -0.50 1.65 1.25 0.00 0.00 0.00 173.10 175.46 3kr4 s LYS 374 N -0.23 4.19 -0.53 2.90 2.20 -0.59 -4.09 119.74 123.59 3kr4 s LYS 374 Ca 0.01 2.40 0.07 0.00 -0.36 0.00 0.00 55.97 58.09 3kr4 s LYS 374 Cb -0.13 -3.38 0.33 0.00 -1.51 0.00 0.00 37.83 33.14 3kr4 s LYS 374 CO 0.03 -0.70 0.87 0.41 -0.36 0.00 0.00 175.35 175.60 3kr4 n GLY 375 N 3.93 4.97 3.54 5.54 0.00 -1.26 -1.43 105.19 120.47 3kr4 n GLY 375 Ca 0.15 -2.47 -0.42 0.00 0.00 0.00 0.00 46.02 43.28 3kr4 n GLY 375 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 3kr4 s ILE 376 N -3.72 5.04 -0.16 -0.61 -1.09 -0.80 -1.92 121.20 117.95 3kr4 s ILE 376 Ca 0.46 0.12 0.16 0.00 -2.23 0.00 0.00 60.65 59.15 3kr4 s ILE 376 Cb 0.29 -3.97 0.05 0.00 -1.58 0.00 0.00 42.46 37.24 3kr4 s ILE 376 CO -0.11 -0.27 1.38 0.71 -1.23 0.00 0.00 174.94 175.42 3kr4 h THR 377 N 5.65 0.79 -2.66 2.92 1.35 -1.39 -1.76 112.91 117.80 3kr4 h THR 377 Ca -0.28 -2.14 -0.12 0.00 -0.55 0.00 0.00 66.41 63.32 3kr4 h THR 377 Cb 1.12 2.36 -0.27 0.00 -1.73 0.00 0.00 68.15 69.64 3kr4 h THR 377 CO 0.77 0.45 -0.31 0.12 -0.25 0.00 0.00 175.52 176.30 3kr4 s PHE 378 N -2.97 -0.59 -0.45 4.73 5.36 -1.26 -4.39 117.98 118.42 3kr4 s PHE 378 Ca 0.03 1.26 -0.05 0.00 -0.96 0.00 0.00 56.93 57.21 3kr4 s PHE 378 Cb 0.08 0.26 0.12 0.00 -0.34 0.00 0.00 43.02 43.13 3kr4 s PHE 378 CO 0.75 -0.34 0.27 0.34 -1.46 0.00 0.00 175.22 174.79 3kr4 s ASP 379 N 1.38 5.43 0.09 6.13 2.15 -1.17 -1.33 116.67 129.36 3kr4 s ASP 379 Ca -0.09 -2.05 0.27 0.00 0.43 0.00 0.00 52.55 51.11 3kr4 s ASP 379 Cb -0.08 -1.90 0.99 0.00 -0.30 0.00 0.00 42.92 41.62 3kr4 s ASP 379 CO -0.12 -0.59 1.82 -1.54 -0.17 0.00 0.00 175.17 174.57 3kr4 n SER 380 N 4.63 0.40 0.00 -0.34 3.41 -0.68 -4.80 113.62 116.25 3kr4 n SER 380 Ca -0.03 0.49 0.00 0.00 -0.26 0.00 0.00 58.87 59.06 3kr4 n SER 380 Cb 0.41 -0.57 0.00 0.00 -0.26 0.00 0.00 64.21 63.79 3kr4 n SER 380 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 3kr4 n GLY 381 N 1.41 3.16 7.00 5.00 0.00 -1.26 -0.63 105.19 119.87 3kr4 n GLY 381 Ca 0.06 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.08 3kr4 n GLY 381 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3kr4 n GLY 382 N -1.09 -0.30 0.40 -0.02 0.00 -1.26 -1.75 105.19 101.18 3kr4 n GLY 382 Ca 0.00 -1.05 0.20 0.00 0.00 0.00 0.00 46.02 45.17 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 0.31 0.00 1.61 0.05 -1.82 -0.87 116.97 116.26 3kr4 h TYR 383 Ca 0.00 0.01 -0.63 0.00 0.05 0.00 0.00 58.73 58.16 3kr4 h TYR 383 Cb 0.00 -0.10 0.02 0.00 1.01 0.00 0.00 36.73 37.66 3kr4 h TYR 383 CO 0.00 0.10 3.46 0.09 -1.05 0.00 0.00 178.16 180.76 3kr4 n ASN 384 N -4.43 6.99 -4.65 3.88 4.13 -1.24 -4.99 115.26 114.96 3kr4 n ASN 384 Ca 0.16 -2.58 -0.41 0.00 1.68 0.00 0.00 54.58 53.43 3kr4 n ASN 384 Cb 0.69 -1.48 0.01 0.00 -1.54 0.00 0.00 39.78 37.46 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 4.31 3.38 -4.58 3.41 7.94 -0.33 -4.51 117.00 126.63 3kr4 n LEU 385 Ca 0.67 1.05 -0.30 0.00 -1.11 0.00 0.00 56.01 56.33 3kr4 n LEU 385 Cb 0.25 -1.43 -0.05 0.00 0.53 0.00 0.00 43.42 42.72 3kr4 n LEU 385 CO 0.85 -1.11 1.53 -0.54 -1.11 0.00 0.00 177.39 177.00 3kr4 s LYS 386 N -2.17 2.70 0.00 1.96 1.02 0.20 -4.50 119.74 118.95 3kr4 s LYS 386 Ca 0.63 -1.10 0.01 0.00 0.02 0.00 0.00 55.97 55.53 3kr4 s LYS 386 Cb -0.52 -5.25 -0.01 0.00 -0.52 0.00 0.00 37.83 31.53 3kr4 s LYS 386 CO 0.56 -3.64 0.08 0.00 -0.92 0.00 0.00 175.35 171.44 3kr4 n ALA 387 N 13.52 2.13 -1.77 5.17 0.00 -1.26 -4.64 120.51 133.66 3kr4 n ALA 387 Ca 0.44 -0.07 -0.40 0.00 0.00 0.00 0.00 53.44 53.40 3kr4 n ALA 387 Cb 0.47 -0.02 -0.02 0.00 0.00 0.00 0.00 19.45 19.87 3kr4 n ALA 387 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3kr4 s ALA 388 N -0.94 3.47 0.10 0.00 0.00 -1.26 -4.94 121.76 118.18 3kr4 s ALA 388 Ca 0.00 1.22 -0.36 0.00 0.00 0.00 0.00 51.96 52.82 3kr4 s ALA 388 Cb 0.00 -3.46 -0.17 0.00 0.00 0.00 0.00 23.12 19.50 3kr4 s ALA 388 CO 0.02 -0.60 1.25 -2.30 0.00 0.00 0.00 175.76 174.13 3kr4 n PRO 389 N 0.77 1.02 -0.99 0.00 -0.02 -1.26 -1.29 135.00 133.23 3kr4 n PRO 389 Ca 0.00 0.37 0.00 0.00 -2.02 0.00 0.00 63.50 61.85 3kr4 n PRO 389 Cb 0.42 -1.95 0.00 0.00 -0.02 0.00 0.00 33.50 31.96 3kr4 n PRO 389 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3kr4 n GLY 390 N 2.28 0.65 0.00 -1.23 0.00 -1.26 -4.92 105.19 100.70 3kr4 n GLY 390 Ca 0.18 0.00 0.14 0.00 0.00 0.00 0.00 46.02 46.33 3kr4 n GLY 390 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 3kr4 n SER 391 N 0.00 0.00 -3.79 1.61 3.41 -0.41 -4.96 113.62 109.48 3kr4 n SER 391 Ca 0.00 0.41 -0.23 0.00 -0.26 0.00 0.00 58.87 58.78 3kr4 n SER 391 Cb 0.00 -0.47 0.02 0.00 -0.26 0.00 0.00 64.21 63.50 3kr4 n SER 391 CO 0.00 0.00 0.00 0.23 -0.16 0.00 0.00 175.04 175.11 3kr4 n MET 392 N -1.47 -4.61 0.05 4.33 2.81 -1.26 -4.88 117.12 112.09 3kr4 n MET 392 Ca 0.08 0.57 0.07 0.00 -1.81 0.00 0.00 57.70 56.60 3kr4 n MET 392 Cb 0.31 -5.07 0.50 0.00 -0.71 0.00 0.00 33.22 28.25 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 -1.88 1.04 0.00 2.02 2.10 -1.93 -2.49 117.51 116.36 3kr4 h ILE 393 Ca -0.61 -0.13 0.00 0.00 1.08 0.00 0.00 64.86 65.20 3kr4 h ILE 393 Cb 1.36 0.63 0.00 0.00 -1.09 0.00 0.00 36.82 37.72 3kr4 h ILE 393 CO 0.59 0.07 0.00 -0.90 -1.08 0.00 0.00 178.15 176.83 3kr4 n ASP 394 N -4.49 0.41 -0.08 2.19 5.75 -1.26 -1.97 116.55 117.10 3kr4 n ASP 394 Ca 0.03 0.64 0.10 0.00 -0.01 0.00 0.00 54.79 55.55 3kr4 n ASP 394 Cb 0.13 -0.71 -0.10 0.00 -1.03 0.00 0.00 41.12 39.41 3kr4 n ASP 394 CO 0.00 0.00 0.00 0.18 -0.11 0.00 0.00 177.20 177.27 3kr4 n LEU 395 N -2.00 1.16 0.00 -2.12 4.77 -0.94 -4.65 117.00 113.22 3kr4 n LEU 395 Ca 0.01 -0.54 0.06 0.00 -0.03 0.00 0.00 56.01 55.50 3kr4 n LEU 395 Cb 0.11 0.00 0.33 0.00 -2.33 0.00 0.00 43.42 41.54 3kr4 n LEU 395 CO 0.12 0.27 0.58 0.23 -1.33 0.00 0.00 177.39 177.26 3kr4 n MET 396 N -1.24 0.31 0.25 3.23 2.81 -0.83 -1.01 117.12 120.65 3kr4 n MET 396 Ca 0.05 0.05 0.18 0.00 -1.81 0.00 0.00 57.70 56.16 3kr4 n MET 396 Cb 0.35 -1.50 0.90 0.00 -0.71 0.00 0.00 33.22 32.26 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 -1.83 -2.75 116.57 114.06 3kr4 h LYS 397 Ca 0.00 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 58.65 3kr4 h LYS 397 Cb 0.03 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 31.36 3kr4 h LYS 397 CO 0.00 0.00 0.00 1.97 -2.00 0.00 0.00 179.45 179.42 3kr4 n PHE 398 N -3.53 0.09 1.61 0.07 -0.00 -0.18 -3.93 117.46 111.58 3kr4 n PHE 398 Ca 0.00 -0.04 0.03 0.00 -0.00 0.00 0.00 57.45 57.43 3kr4 n PHE 398 Cb 0.28 0.00 0.09 0.00 -0.00 0.00 0.00 39.48 39.85 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 -0.38 0.66 -0.67 5.98 2.03 -1.05 -1.79 116.55 121.34 3kr4 n ASP 399 Ca 0.11 -1.96 0.09 0.00 0.52 0.00 0.00 54.79 53.55 3kr4 n ASP 399 Cb 0.12 -0.08 0.23 0.00 -0.72 0.00 0.00 41.12 40.67 3kr4 n ASP 399 CO 0.00 0.00 0.00 1.15 -1.92 0.00 0.00 177.20 176.43 3kr4 n MET 400 N -0.16 2.49 -0.09 -0.67 0.00 -0.66 -1.90 117.12 116.13 3kr4 n MET 400 Ca 0.05 -2.75 0.07 0.00 0.00 0.00 0.00 57.70 55.07 3kr4 n MET 400 Cb 0.11 -1.74 0.42 0.00 0.00 0.00 0.00 33.22 32.01 3kr4 n MET 400 CO 0.00 0.00 0.00 0.77 0.00 0.00 0.00 175.97 176.74 3kr4 h SER 401 N 1.32 0.51 -0.16 3.17 0.02 -1.53 0.45 113.55 117.34 3kr4 h SER 401 Ca 0.00 -0.00 -0.01 0.00 -0.84 0.00 0.00 61.79 60.94 3kr4 h SER 401 Cb 1.31 -0.11 -0.01 0.00 0.14 0.00 0.00 62.40 63.73 3kr4 h SER 401 CO 0.16 0.34 0.05 1.23 -1.14 0.00 0.00 176.83 177.47 3kr4 h GLY 402 N 0.59 0.28 0.95 -3.77 0.00 -1.76 0.17 103.07 99.53 3kr4 h GLY 402 Ca 0.25 -0.17 0.01 0.00 0.00 0.00 0.00 47.33 47.42 3kr4 h GLY 402 CO -0.07 0.16 0.29 0.00 0.00 0.00 0.00 176.54 176.91 3kr4 h ALA 404 N 1.19 0.83 -0.77 0.00 0.00 -0.61 0.24 119.26 120.13 3kr4 h ALA 404 Ca 0.18 0.00 -0.00 0.00 0.00 0.00 0.00 54.91 55.09 3kr4 h ALA 404 Cb -0.03 -0.14 -0.04 0.00 0.00 0.00 0.00 17.79 17.58 3kr4 h ALA 404 CO -0.06 0.06 0.48 0.00 0.00 0.00 0.00 179.25 179.73 3kr4 h ALA 405 N 1.31 1.38 -0.39 0.00 0.00 -0.29 0.25 119.26 121.52 3kr4 h ALA 405 Ca 0.27 -0.08 -0.16 0.00 0.00 0.00 0.00 54.91 54.94 3kr4 h ALA 405 Cb 0.11 -0.31 -0.01 0.00 0.00 0.00 0.00 17.79 17.58 3kr4 h ALA 405 CO -0.15 0.54 -0.37 0.28 0.00 0.00 0.00 179.25 179.55 3kr4 h VAL 406 N 1.06 1.27 -0.21 0.00 2.07 -0.40 -0.49 116.25 119.55 3kr4 h VAL 406 Ca 0.28 -1.54 -0.17 0.00 0.82 0.00 0.00 66.70 66.08 3kr4 h VAL 406 Cb -0.06 1.37 -0.00 0.00 -1.52 0.00 0.00 31.29 31.07 3kr4 h VAL 406 CO -0.05 0.52 -0.57 -0.07 0.02 0.00 0.00 177.57 177.42 3kr4 h LEU 407 N 0.76 0.74 -0.82 2.57 3.38 -0.70 0.26 115.31 121.50 3kr4 h LEU 407 Ca 0.06 -0.40 0.02 0.00 0.09 0.00 0.00 57.88 57.65 3kr4 h LEU 407 Cb 0.97 -0.21 -0.04 0.00 0.09 0.00 0.00 40.66 41.46 3kr4 h LEU 407 CO 0.09 1.15 0.54 1.23 0.09 0.00 0.00 178.44 181.54 3kr4 h GLY 408 N 0.94 1.17 1.04 0.83 0.00 -0.37 -1.57 103.07 105.11 3kr4 h GLY 408 Ca 0.01 -0.42 -0.09 0.00 0.00 0.00 0.00 47.33 46.83 3kr4 h GLY 408 CO 0.11 0.40 -0.00 0.00 0.00 0.00 0.00 176.54 177.05 3kr4 h ALA 410 N 0.96 1.71 -0.11 0.00 0.00 -0.54 0.19 119.26 121.46 3kr4 h ALA 410 Ca 0.15 -0.03 -0.01 0.00 0.00 0.00 0.00 54.91 55.03 3kr4 h ALA 410 Cb 0.54 -0.18 -0.00 0.00 0.00 0.00 0.00 17.79 18.15 3kr4 h ALA 410 CO 0.03 0.24 0.03 -0.92 0.00 0.00 0.00 179.25 178.63 3kr4 h TYR 411 N 0.62 0.19 -0.16 0.00 3.20 -0.86 -0.41 116.97 119.55 3kr4 h TYR 411 Ca 0.20 -0.02 -0.00 0.00 3.14 0.00 0.00 58.73 62.04 3kr4 h TYR 411 Cb 0.04 -0.05 -0.01 0.00 1.54 0.00 0.00 36.73 38.25 3kr4 h TYR 411 CO -0.00 0.34 0.08 0.00 -1.64 0.00 0.00 178.16 176.94 3kr4 h VAL 413 N 0.15 1.22 0.00 0.00 2.07 -0.95 0.13 116.25 118.87 3kr4 h VAL 413 Ca 0.06 -0.73 -0.02 0.00 0.82 0.00 0.00 66.70 66.83 3kr4 h VAL 413 Cb 0.10 1.11 -0.00 0.00 -1.52 0.00 0.00 31.29 30.97 3kr4 h VAL 413 CO -0.01 0.24 -0.09 1.23 0.02 0.00 0.00 177.57 178.97 3kr4 h GLY 414 N 0.34 0.00 0.56 2.17 0.00 -1.04 0.18 103.07 105.28 3kr4 h GLY 414 Ca 0.10 0.00 -0.30 0.00 0.00 0.00 0.00 47.33 47.13 3kr4 h GLY 414 CO 0.00 0.00 -1.55 -0.84 0.00 0.00 0.00 176.54 174.15 3kr4 h THR 415 N 0.00 0.93 0.00 4.70 2.02 -0.83 -3.37 112.91 116.35 3kr4 h THR 415 Ca -0.00 -2.38 0.00 0.00 0.77 0.00 0.00 66.41 64.80 3kr4 h THR 415 Cb 0.38 2.64 0.00 0.00 -1.74 0.00 0.00 68.15 69.43 3kr4 h THR 415 CO 0.01 0.72 -0.18 -0.07 0.37 0.00 0.00 175.52 176.37 3kr4 h LEU 416 N -0.25 0.00 -3.24 2.58 3.38 -0.61 -3.49 115.31 113.69 3kr4 h LEU 416 Ca -0.34 -0.01 -0.35 0.00 0.09 0.00 0.00 57.88 57.28 3kr4 h LEU 416 Cb 1.81 0.00 0.03 0.00 0.09 0.00 0.00 40.66 42.59 3kr4 h LEU 416 CO 0.05 0.00 -0.76 0.29 0.09 0.00 0.00 178.44 178.12 3kr4 n LYS 417 N -2.94 -1.30 -1.67 1.13 5.02 0.62 -4.94 118.16 114.08 3kr4 n LYS 417 Ca 0.03 0.81 -0.33 0.00 -2.02 0.00 0.00 58.31 56.81 3kr4 n LYS 417 Cb 0.52 -3.78 0.06 0.00 -0.02 0.00 0.00 35.03 31.81 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 -4.92 2.67 0.61 1.97 0.04 -1.26 -5.04 135.00 129.07 3kr4 s PRO 418 Ca 0.18 1.40 -0.04 0.00 0.04 0.00 0.00 61.00 62.58 3kr4 s PRO 418 Cb -0.07 -1.93 0.03 0.00 0.04 0.00 0.00 34.50 32.57 3kr4 s PRO 418 CO 0.85 -1.35 0.89 -1.21 0.04 0.00 0.00 177.00 176.23 3kr4 s GLU 419 N -4.17 2.61 0.00 4.56 2.02 -1.26 -4.53 118.70 117.93 3kr4 s GLU 419 Ca 0.67 -0.29 0.00 0.00 0.02 0.00 0.00 54.97 55.37 3kr4 s GLU 419 Cb -0.21 -2.31 0.00 0.00 0.10 0.00 0.00 34.13 31.72 3kr4 s GLU 419 CO 0.43 -0.85 0.00 0.09 0.02 0.00 0.00 175.26 174.96 3kr4 n ASN 420 N -2.61 -1.28 -4.25 -0.19 3.02 -1.25 -4.97 115.26 103.74 3kr4 n ASN 420 Ca 0.06 0.00 -0.19 0.00 -0.03 0.00 0.00 54.58 54.42 3kr4 n ASN 420 Cb 0.59 -0.83 -0.11 0.00 -0.61 0.00 0.00 39.78 38.82 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 -2.74 1.39 -0.14 2.41 -7.23 -1.26 0.10 120.40 112.92 3kr4 s VAL 421 Ca 0.00 -1.71 -0.00 0.00 -1.81 0.00 0.00 61.98 58.46 3kr4 s VAL 421 Cb 0.00 -1.54 0.03 0.00 0.56 0.00 0.00 36.38 35.43 3kr4 s VAL 421 CO 0.00 -0.38 -0.08 -0.70 -0.31 0.00 0.00 175.10 173.63 3kr4 s GLU 422 N -2.60 1.68 -0.16 4.82 2.12 -0.64 -0.65 118.70 123.26 3kr4 s GLU 422 Ca 0.09 -0.44 -0.01 0.00 0.36 0.00 0.00 54.97 54.96 3kr4 s GLU 422 Cb -0.05 -1.89 -0.01 0.00 0.26 0.00 0.00 34.13 32.44 3kr4 s GLU 422 CO 0.03 -0.33 -0.11 0.42 -0.54 0.00 0.00 175.26 174.74 3kr4 s ILE 423 N 1.62 3.09 -0.19 -3.70 -1.09 0.14 -1.09 121.20 119.98 3kr4 s ILE 423 Ca 0.03 -0.63 -0.10 0.00 -2.23 0.00 0.00 60.65 57.72 3kr4 s ILE 423 Cb -0.14 -2.33 -0.05 0.00 -1.58 0.00 0.00 42.46 38.36 3kr4 s ILE 423 CO -0.08 0.49 0.16 -1.00 -1.23 0.00 0.00 174.94 173.28 3kr4 s HIS 424 N 0.77 3.43 -0.30 3.97 3.76 0.55 -0.93 115.29 126.54 3kr4 s HIS 424 Ca -0.04 0.39 -0.04 0.00 -0.15 0.00 0.00 55.06 55.22 3kr4 s HIS 424 Cb -0.15 -2.18 0.04 0.00 1.11 0.00 0.00 32.58 31.40 3kr4 s HIS 424 CO 0.01 0.31 0.03 -0.06 -0.85 0.00 0.00 174.74 174.18 3kr4 s PHE 425 N 0.29 3.22 -0.01 1.40 0.08 0.05 -0.46 117.98 122.54 3kr4 s PHE 425 Ca 0.10 -1.58 0.07 0.00 0.12 0.00 0.00 56.93 55.64 3kr4 s PHE 425 Cb -0.11 -2.17 -0.02 0.00 -0.57 0.00 0.00 43.02 40.15 3kr4 s PHE 425 CO -0.01 -0.74 -0.22 -0.51 -0.10 0.00 0.00 175.22 173.64 3kr4 s LEU 426 N 1.34 2.05 -0.18 -0.37 1.43 -0.13 -0.88 118.68 121.93 3kr4 s LEU 426 Ca -0.02 -0.41 -0.09 0.00 -1.03 0.00 0.00 54.13 52.57 3kr4 s LEU 426 Cb -0.19 -1.13 0.06 0.00 0.03 0.00 0.00 46.19 44.96 3kr4 s LEU 426 CO 0.00 0.27 0.43 -0.55 0.23 0.00 0.00 176.35 176.73 3kr4 s SER 427 N -0.57 -0.51 -0.94 2.29 0.15 -0.69 -1.18 113.70 112.25 3kr4 s SER 427 Ca 0.09 0.95 -0.20 0.00 0.70 0.00 0.00 55.95 57.49 3kr4 s SER 427 Cb -0.09 0.90 0.11 0.00 -1.71 0.00 0.00 66.02 65.24 3kr4 s SER 427 CO -0.01 -0.20 1.19 0.00 1.20 0.00 0.00 173.24 175.42 3kr4 s ALA 428 N 1.60 3.22 0.04 5.45 0.00 -1.26 -0.48 121.76 130.32 3kr4 s ALA 428 Ca -0.08 -2.63 -0.26 0.00 0.00 0.00 0.00 51.96 48.98 3kr4 s ALA 428 Cb -0.09 -4.15 -0.05 0.00 0.00 0.00 0.00 23.12 18.83 3kr4 s ALA 428 CO -0.13 -3.12 0.80 0.08 0.00 0.00 0.00 175.76 173.40 3kr4 s VAL 429 N 3.22 4.75 0.27 0.00 1.01 -0.53 -4.20 120.40 124.92 3kr4 s VAL 429 Ca 0.35 1.71 -0.14 0.00 0.00 0.00 0.00 61.98 63.90 3kr4 s VAL 429 Cb -0.04 -4.15 0.05 0.00 0.00 0.00 0.00 36.38 32.24 3kr4 s VAL 429 CO -0.09 0.33 0.73 0.00 0.00 0.00 0.00 175.10 176.07 3kr4 s GLU 431 N -2.06 1.63 -0.53 0.00 2.12 -1.26 -1.13 118.70 117.47 3kr4 s GLU 431 Ca 0.15 -0.80 -0.08 0.00 0.36 0.00 0.00 54.97 54.60 3kr4 s GLU 431 Cb -0.04 -1.62 0.14 0.00 0.26 0.00 0.00 34.13 32.87 3kr4 s GLU 431 CO 0.08 0.44 0.40 1.21 -0.54 0.00 0.00 175.26 176.84 3kr4 s ASN 432 N -0.66 5.69 0.41 -1.70 2.47 -0.44 -4.35 114.94 116.36 3kr4 s ASN 432 Ca 0.08 -2.18 0.05 0.00 0.42 0.00 0.00 52.86 51.23 3kr4 s ASN 432 Cb -0.08 -1.99 -0.06 0.00 -1.45 0.00 0.00 41.25 37.67 3kr4 s ASN 432 CO -0.00 -0.61 0.02 -0.04 -3.72 0.00 0.00 177.10 172.75 3kr4 s MET 433 N 0.95 1.93 -0.18 0.43 -1.94 -1.26 -1.69 119.30 117.55 3kr4 s MET 433 Ca 0.09 -2.12 -0.04 0.00 -1.71 0.00 0.00 55.69 51.92 3kr4 s MET 433 Cb -0.23 -1.41 -0.03 0.00 2.01 0.00 0.00 34.83 35.17 3kr4 s MET 433 CO -0.02 -0.14 -0.02 0.08 -0.01 0.00 0.00 175.02 174.90 3kr4 s VAL 434 N -2.88 3.91 0.15 -6.03 1.01 -1.26 -4.57 120.40 110.73 3kr4 s VAL 434 Ca 0.30 -0.34 -0.25 0.00 0.00 0.00 0.00 61.98 61.70 3kr4 s VAL 434 Cb 0.08 -2.74 0.06 0.00 0.00 0.00 0.00 36.38 33.79 3kr4 s VAL 434 CO 0.15 0.47 0.94 -0.55 0.00 0.00 0.00 175.10 176.10 3kr4 s SER 435 N 0.65 -0.20 0.53 3.32 0.15 -1.26 -4.98 113.70 111.91 3kr4 s SER 435 Ca -0.01 -0.39 0.25 0.00 0.70 0.00 0.00 55.95 56.49 3kr4 s SER 435 Cb -0.14 0.50 1.46 0.00 -1.71 0.00 0.00 66.02 66.13 3kr4 s SER 435 CO 0.02 -0.91 2.12 0.07 1.20 0.00 0.00 173.24 175.74 3kr4 h LYS 436 N 2.00 0.00 -0.01 5.44 2.10 -1.98 -2.83 116.57 121.29 3kr4 h LYS 436 Ca -0.24 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 58.41 3kr4 h LYS 436 Cb 1.23 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 32.56 3kr4 h LYS 436 CO 0.26 0.09 -0.20 0.09 -2.00 0.00 0.00 179.45 177.68 3kr4 n ASN 437 N -3.92 1.06 -4.77 7.07 5.03 -1.26 -4.98 115.26 113.50 3kr4 n ASN 437 Ca -0.02 -0.97 -0.33 0.00 0.87 0.00 0.00 54.58 54.13 3kr4 n ASN 437 Cb 0.18 0.10 0.06 0.00 -1.02 0.00 0.00 39.78 39.10 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 -2.42 4.91 0.75 6.41 0.01 -1.07 -3.71 113.70 118.58 3kr4 s SER 438 Ca 0.27 1.98 -0.11 0.00 1.31 0.00 0.00 55.95 59.39 3kr4 s SER 438 Cb 0.20 -2.55 0.04 0.00 0.21 0.00 0.00 66.02 63.92 3kr4 s SER 438 CO 0.49 -1.76 1.09 -0.72 0.41 0.00 0.00 173.24 172.74 3kr4 s TYR 439 N -2.45 2.62 0.18 2.43 1.13 -1.26 -4.87 117.35 115.14 3kr4 s TYR 439 Ca 0.66 1.55 0.11 0.00 -1.41 0.00 0.00 57.07 57.98 3kr4 s TYR 439 Cb -0.20 -3.06 -0.04 0.00 -1.10 0.00 0.00 41.96 37.56 3kr4 s TYR 439 CO 0.45 -1.73 -0.23 1.03 -2.51 0.00 0.00 175.55 172.56 3kr4 s ARG 440 N -4.76 1.57 0.20 -3.49 0.52 -1.26 -4.61 118.95 107.12 3kr4 s ARG 440 Ca 0.62 -1.46 -0.33 0.00 -0.52 0.00 0.00 55.73 54.04 3kr4 s ARG 440 Cb -0.18 -1.89 -0.13 0.00 0.52 0.00 0.00 34.95 33.27 3kr4 s ARG 440 CO 0.53 0.41 1.55 -2.30 0.02 0.00 0.00 175.30 175.51 3kr4 n PRO 441 N 0.35 2.24 0.00 3.54 -0.02 -1.26 -1.55 135.00 138.30 3kr4 n PRO 441 Ca -0.13 0.80 0.00 0.00 -2.02 0.00 0.00 63.50 62.15 3kr4 n PRO 441 Cb 0.55 -2.55 0.00 0.00 -0.02 0.00 0.00 33.50 31.48 3kr4 n PRO 441 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3kr4 n GLY 442 N 3.01 3.01 3.74 -1.23 0.00 0.14 -5.02 105.19 108.84 3kr4 n GLY 442 Ca 0.15 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.77 3kr4 n GLY 442 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 3kr4 n ASP 443 N 0.00 2.93 -4.45 1.61 8.00 -0.59 -4.48 116.55 119.56 3kr4 n ASP 443 Ca 0.00 1.09 -0.35 0.00 0.71 0.00 0.00 54.79 56.23 3kr4 n ASP 443 Cb 0.00 -1.56 -0.12 0.00 -0.02 0.00 0.00 41.12 39.41 3kr4 n ASP 443 CO 0.00 0.00 0.00 -0.63 -0.39 0.00 0.00 177.20 176.18 3kr4 s ILE 444 N -1.22 4.09 0.26 0.53 1.01 -1.26 -0.69 121.20 123.93 3kr4 s ILE 444 Ca 0.63 -0.26 0.10 0.00 0.00 0.00 0.00 60.65 61.13 3kr4 s ILE 444 Cb -0.46 -2.87 -0.05 0.00 0.01 0.00 0.00 42.46 39.09 3kr4 s ILE 444 CO 0.56 0.40 -0.17 0.27 0.00 0.00 0.00 174.94 176.00 3kr4 s ILE 445 N 1.16 2.21 -0.16 2.92 -4.36 -0.52 -4.92 121.20 117.54 3kr4 s ILE 445 Ca 0.03 -2.33 0.01 0.00 -0.26 0.00 0.00 60.65 58.11 3kr4 s ILE 445 Cb -0.14 -2.25 0.02 0.00 1.25 0.00 0.00 42.46 41.33 3kr4 s ILE 445 CO 0.02 -0.44 -0.19 -0.89 0.24 0.00 0.00 174.94 173.68 3kr4 s THR 446 N -2.67 1.90 0.76 8.37 2.01 -1.26 -1.04 115.64 123.71 3kr4 s THR 446 Ca 0.28 -0.85 -0.11 0.00 0.31 0.00 0.00 61.69 61.32 3kr4 s THR 446 Cb -0.03 -1.72 0.05 0.00 0.01 0.00 0.00 72.50 70.81 3kr4 s THR 446 CO 0.13 0.52 1.08 0.00 -0.69 0.00 0.00 174.62 175.65 3kr4 s ALA 447 N 1.19 2.34 0.07 7.40 0.00 -0.35 -2.57 121.76 129.84 3kr4 s ALA 447 Ca 0.01 0.00 0.26 0.00 0.00 0.00 0.00 51.96 52.23 3kr4 s ALA 447 Cb -0.14 -3.17 1.40 0.00 0.00 0.00 0.00 23.12 21.21 3kr4 s ALA 447 CO -0.09 -1.61 1.77 0.66 0.00 0.00 0.00 175.76 176.50 3kr4 h SER 448 N -1.00 0.00 -0.65 0.00 4.64 -1.74 -0.83 113.55 113.97 3kr4 h SER 448 Ca -0.45 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 60.87 3kr4 h SER 448 Cb 1.24 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.33 3kr4 h SER 448 CO 0.56 0.00 0.00 -0.46 -0.87 0.00 0.00 176.83 176.06 3kr4 n ASN 449 N -2.44 3.56 0.00 4.97 6.94 -1.26 -4.94 115.26 122.08 3kr4 n ASN 449 Ca -0.02 -2.04 0.00 0.00 -0.02 0.00 0.00 54.58 52.51 3kr4 n ASN 449 Cb 0.11 -0.45 0.00 0.00 -2.36 0.00 0.00 39.78 37.08 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 1.49 1.34 3.71 4.83 0.00 -0.32 -5.03 105.19 111.21 3kr4 n GLY 450 Ca 0.22 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.82 3kr4 n GLY 450 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3kr4 s LYS 451 N -0.54 4.40 0.14 1.61 1.02 -1.26 -4.76 119.74 120.35 3kr4 s LYS 451 Ca 0.00 1.86 -0.20 0.00 0.02 0.00 0.00 55.97 57.65 3kr4 s LYS 451 Cb 0.00 -3.32 -0.07 0.00 -0.52 0.00 0.00 37.83 33.92 3kr4 s LYS 451 CO 0.00 -0.31 0.65 0.95 -0.92 0.00 0.00 175.35 175.72 3kr4 s THR 452 N 1.08 4.63 -0.07 2.17 -4.23 -1.26 -1.21 115.64 116.74 3kr4 s THR 452 Ca 0.60 1.29 0.01 0.00 -1.18 0.00 0.00 61.69 62.42 3kr4 s THR 452 Cb -0.32 -3.92 0.02 0.00 1.34 0.00 0.00 72.50 69.62 3kr4 s THR 452 CO 0.29 0.43 -0.07 -0.63 -0.54 0.00 0.00 174.62 174.11 3kr4 s ILE 453 N -1.25 0.83 -0.18 2.99 1.01 -0.21 -2.11 121.20 122.28 3kr4 s ILE 453 Ca 0.35 -0.24 -0.23 0.00 0.00 0.00 0.00 60.65 60.52 3kr4 s ILE 453 Cb -0.19 -0.83 -0.02 0.00 0.01 0.00 0.00 42.46 41.43 3kr4 s ILE 453 CO 0.21 0.31 0.73 -0.70 0.00 0.00 0.00 174.94 175.49 3kr4 s GLU 454 N 1.19 4.26 -0.24 2.79 2.12 -0.22 -1.43 118.70 127.16 3kr4 s GLU 454 Ca -0.06 0.81 -0.28 0.00 0.36 0.00 0.00 54.97 55.80 3kr4 s GLU 454 Cb -0.14 -3.57 0.01 0.00 0.26 0.00 0.00 34.13 30.69 3kr4 s GLU 454 CO -0.02 -0.27 1.01 0.08 -0.54 0.00 0.00 175.26 175.52 3kr4 s VAL 455 N 1.99 4.69 -0.07 3.70 1.01 0.13 -1.72 120.40 130.13 3kr4 s VAL 455 Ca 0.33 1.93 0.21 0.00 0.00 0.00 0.00 61.98 64.46 3kr4 s VAL 455 Cb -0.16 -4.29 -0.31 0.00 0.00 0.00 0.00 36.38 31.62 3kr4 s VAL 455 CO 0.11 -0.19 0.44 0.61 0.00 0.00 0.00 175.10 176.07 3kr4 n GLY 456 N 3.43 -1.02 3.57 4.51 0.00 -1.26 0.25 105.19 114.67 3kr4 n GLY 456 Ca 0.11 -0.47 -0.01 0.00 0.00 0.00 0.00 46.02 45.65 3kr4 n GLY 456 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 173.32 173.53 3kr4 s ASN 457 N -4.74 -0.92 0.21 1.61 3.84 -1.26 -4.73 114.94 108.94 3kr4 s ASN 457 Ca -0.08 1.29 0.22 0.00 0.21 0.00 0.00 52.86 54.50 3kr4 s ASN 457 Cb 0.12 2.01 0.92 0.00 -0.55 0.00 0.00 41.25 43.74 3kr4 s ASN 457 CO 0.89 -0.18 1.68 0.35 -2.79 0.00 0.00 177.10 177.05 3kr4 n THR 458 N 5.17 0.83 1.34 -5.21 -2.24 -1.26 -1.39 114.28 111.52 3kr4 n THR 458 Ca -0.12 0.20 0.14 0.00 -2.27 0.00 0.00 64.05 62.00 3kr4 n THR 458 Cb 0.51 -1.09 0.59 0.00 -2.10 0.00 0.00 70.33 68.23 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 -2.11 0.43 -2.73 3.42 2.03 -0.72 -3.61 116.55 113.26 3kr4 n ASP 459 Ca 0.03 -0.45 -0.31 0.00 0.52 0.00 0.00 54.79 54.57 3kr4 n ASP 459 Cb 0.23 -0.09 -0.04 0.00 -0.72 0.00 0.00 41.12 40.51 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 -1.04 6.52 0.10 -1.67 0.00 -0.49 -4.69 120.51 119.24 3kr4 n ALA 460 Ca 0.13 -3.37 -0.02 0.00 0.00 0.00 0.00 53.44 50.18 3kr4 n ALA 460 Cb 0.29 -2.24 -0.04 0.00 0.00 0.00 0.00 19.45 17.46 3kr4 n ALA 460 CO 0.00 0.00 0.00 1.05 0.00 0.00 0.00 177.50 178.55 3kr4 h GLU 461 N 3.31 0.00 -0.41 0.00 9.09 -1.80 -3.34 114.58 121.43 3kr4 h GLU 461 Ca 0.47 0.00 -0.03 0.00 0.05 0.00 0.00 59.36 59.85 3kr4 h GLU 461 Cb 0.57 0.00 -0.02 0.00 -1.65 0.00 0.00 28.75 27.65 3kr4 h GLU 461 CO 1.04 0.71 0.14 0.78 0.05 0.00 0.00 179.01 181.73 3kr4 h GLY 462 N 3.29 0.67 2.00 1.06 0.00 -1.92 -1.81 103.07 106.36 3kr4 h GLY 462 Ca -0.01 -0.38 -0.03 0.00 0.00 0.00 0.00 47.33 46.90 3kr4 h GLY 462 CO 0.09 0.36 -0.16 0.07 0.00 0.00 0.00 176.54 176.90 3kr4 h ARG 463 N 0.51 0.00 -0.23 4.80 0.11 -1.95 -0.25 114.38 117.38 3kr4 h ARG 463 Ca 0.13 0.00 -0.09 0.00 0.10 0.00 0.00 59.98 60.13 3kr4 h ARG 463 Cb 0.23 0.00 -0.00 0.00 1.11 0.00 0.00 29.97 31.31 3kr4 h ARG 463 CO -0.01 0.16 -0.20 -0.07 0.10 0.00 0.00 179.97 179.95 3kr4 h LEU 464 N 0.00 0.57 -0.29 0.08 3.38 -1.50 0.02 115.31 117.56 3kr4 h LEU 464 Ca -0.00 -0.46 -0.12 0.00 0.09 0.00 0.00 57.88 57.38 3kr4 h LEU 464 Cb 0.40 -0.16 -0.00 0.00 0.09 0.00 0.00 40.66 40.98 3kr4 h LEU 464 CO 0.02 0.91 -0.29 0.71 0.09 0.00 0.00 178.44 179.88 3kr4 h THR 465 N 0.23 1.30 -0.73 0.22 1.35 -1.06 -3.10 112.91 111.12 3kr4 h THR 465 Ca 0.04 -1.46 -0.02 0.00 -0.55 0.00 0.00 66.41 64.42 3kr4 h THR 465 Cb 0.74 1.57 -0.04 0.00 -1.73 0.00 0.00 68.15 68.70 3kr4 h THR 465 CO 0.05 0.47 0.39 -0.07 -0.25 0.00 0.00 175.52 176.11 3kr4 h LEU 466 N 0.46 0.91 -0.55 3.87 3.38 -1.08 -1.40 115.31 120.91 3kr4 h LEU 466 Ca 0.05 -0.08 0.08 0.00 0.09 0.00 0.00 57.88 58.02 3kr4 h LEU 466 Cb 0.86 -0.23 -0.07 0.00 0.09 0.00 0.00 40.66 41.31 3kr4 h LEU 466 CO 0.07 0.74 0.18 0.00 0.09 0.00 0.00 178.44 179.52 3kr4 h ALA 467 N 1.40 0.67 -0.09 1.53 0.00 -0.91 0.50 119.26 122.37 3kr4 h ALA 467 Ca 0.26 0.08 -0.18 0.00 0.00 0.00 0.00 54.91 55.07 3kr4 h ALA 467 Cb 0.04 0.08 -0.00 0.00 0.00 0.00 0.00 17.79 17.90 3kr4 h ALA 467 CO -0.04 -0.23 -0.71 -0.44 0.00 0.00 0.00 179.25 177.83 3kr4 h ASP 468 N 0.34 0.51 -0.17 0.00 3.32 -1.45 -2.04 116.42 116.93 3kr4 h ASP 468 Ca 0.27 -0.33 -0.09 0.00 0.02 0.00 0.00 57.03 56.91 3kr4 h ASP 468 Cb 0.33 -0.15 -0.02 0.00 0.22 0.00 0.00 39.33 39.72 3kr4 h ASP 468 CO -0.30 1.06 -0.19 0.00 -1.72 0.00 0.00 179.24 178.10 3kr4 h ALA 469 N 0.93 1.08 -0.35 3.45 0.00 -0.70 -1.60 119.26 122.08 3kr4 h ALA 469 Ca -0.03 -0.32 -0.16 0.00 0.00 0.00 0.00 54.91 54.40 3kr4 h ALA 469 Cb 1.28 -0.14 -0.01 0.00 0.00 0.00 0.00 17.79 18.93 3kr4 h ALA 469 CO 0.12 0.56 -0.42 -0.07 0.00 0.00 0.00 179.25 179.45 3kr4 h LEU 470 N 0.53 0.95 -0.24 0.00 3.38 0.11 0.04 115.31 120.08 3kr4 h LEU 470 Ca 0.08 -0.45 -0.00 0.00 0.09 0.00 0.00 57.88 57.61 3kr4 h LEU 470 Cb 0.62 -0.27 -0.01 0.00 0.09 0.00 0.00 40.66 41.09 3kr4 h LEU 470 CO 0.04 1.23 0.14 0.58 0.09 0.00 0.00 178.44 180.53 3kr4 h VAL 471 N 0.71 1.10 -0.23 1.22 2.07 -1.19 -1.20 116.25 118.72 3kr4 h VAL 471 Ca 0.05 -0.24 0.06 0.00 0.82 0.00 0.00 66.70 67.39 3kr4 h VAL 471 Cb 1.01 0.83 -0.07 0.00 -1.52 0.00 0.00 31.29 31.54 3kr4 h VAL 471 CO 0.10 0.09 -0.20 0.22 0.02 0.00 0.00 177.57 177.80 3kr4 h TYR 472 N 0.29 -0.53 -0.14 1.57 3.20 -1.21 -2.53 116.97 117.62 3kr4 h TYR 472 Ca 0.08 0.03 0.04 0.00 3.14 0.00 0.00 58.73 62.03 3kr4 h TYR 472 Cb 0.03 0.27 -0.04 0.00 1.54 0.00 0.00 36.73 38.53 3kr4 h TYR 472 CO -0.04 -0.28 -0.13 0.00 -1.64 0.00 0.00 178.16 176.06 3kr4 h ALA 473 N 0.88 -0.04 -0.35 1.82 0.00 -0.73 -2.45 119.26 118.39 3kr4 h ALA 473 Ca 0.13 0.05 -0.01 0.00 0.00 0.00 0.00 54.91 55.09 3kr4 h ALA 473 Cb 0.41 0.28 -0.02 0.00 0.00 0.00 0.00 17.79 18.46 3kr4 h ALA 473 CO -0.35 -0.58 0.19 1.49 0.00 0.00 0.00 179.25 179.99 3kr4 h GLU 474 N -0.16 0.47 0.00 0.00 4.81 -1.16 -1.55 114.58 117.00 3kr4 h GLU 474 Ca 0.09 -0.04 -0.01 0.00 -0.13 0.00 0.00 59.36 59.27 3kr4 h GLU 474 Cb 0.29 -0.10 -0.00 0.00 0.63 0.00 0.00 28.75 29.57 3kr4 h GLU 474 CO -0.23 0.35 -0.06 0.87 -0.73 0.00 0.00 179.01 179.22 3kr4 h LYS 475 N 0.48 0.00 0.00 1.92 1.57 -0.99 -0.85 116.57 118.70 3kr4 h LYS 475 Ca 0.13 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.91 3kr4 h LYS 475 Cb 0.02 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.33 3kr4 h LYS 475 CO -0.02 0.06 0.00 1.28 -0.57 0.00 0.00 179.45 180.20 3kr4 n LEU 476 N -3.40 0.33 -2.97 2.94 4.32 -0.58 -4.94 117.00 112.70 3kr4 n LEU 476 Ca -0.02 0.60 -0.13 0.00 -0.02 0.00 0.00 56.01 56.44 3kr4 n LEU 476 Cb 0.19 -0.58 0.06 0.00 -1.62 0.00 0.00 43.42 41.48 3kr4 n LEU 476 CO 0.27 -0.50 0.05 0.61 -1.22 0.00 0.00 177.39 176.60 3kr4 n GLY 477 N -0.39 -0.54 3.96 -0.72 0.00 -0.32 -5.05 105.19 102.12 3kr4 n GLY 477 Ca 0.02 0.24 -0.22 0.00 0.00 0.00 0.00 46.02 46.06 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 -3.31 3.60 0.05 1.61 -7.23 -1.26 -4.96 120.40 108.89 3kr4 s VAL 478 Ca 0.21 -0.60 -0.08 0.00 -1.81 0.00 0.00 61.98 59.71 3kr4 s VAL 478 Cb -0.03 -3.33 -0.30 0.00 0.56 0.00 0.00 36.38 33.28 3kr4 s VAL 478 CO 0.60 -0.22 1.04 0.44 -0.31 0.00 0.00 175.10 176.66 3kr4 h ASP 479 N 0.35 0.55 -4.15 4.85 3.32 -0.90 -3.47 116.42 116.98 3kr4 h ASP 479 Ca -0.45 -0.62 -0.33 0.00 0.02 0.00 0.00 57.03 55.66 3kr4 h ASP 479 Cb 1.27 -0.18 -0.27 0.00 0.22 0.00 0.00 39.33 40.37 3kr4 h ASP 479 CO 0.55 1.49 -0.76 -0.31 -1.72 0.00 0.00 179.24 178.49 3kr4 s TYR 480 N -2.63 0.62 -0.17 4.55 2.02 -1.14 -3.87 117.35 116.72 3kr4 s TYR 480 Ca -0.07 -0.21 0.01 0.00 -0.37 0.00 0.00 57.07 56.44 3kr4 s TYR 480 Cb 0.06 -0.39 0.02 0.00 -0.40 0.00 0.00 41.96 41.25 3kr4 s TYR 480 CO 0.90 -0.02 -0.20 0.42 -1.57 0.00 0.00 175.55 175.07 3kr4 s ILE 481 N -0.47 2.04 -0.19 2.71 1.01 -0.13 -1.42 121.20 124.74 3kr4 s ILE 481 Ca -0.01 -0.93 -0.01 0.00 0.00 0.00 0.00 60.65 59.70 3kr4 s ILE 481 Cb -0.04 -1.84 0.01 0.00 0.01 0.00 0.00 42.46 40.59 3kr4 s ILE 481 CO 0.00 0.54 -0.13 -0.69 0.00 0.00 0.00 174.94 174.65 3kr4 s VAL 482 N 1.23 2.62 0.13 2.92 1.01 -0.58 -1.51 120.40 126.23 3kr4 s VAL 482 Ca 0.03 -0.75 0.03 0.00 0.00 0.00 0.00 61.98 61.30 3kr4 s VAL 482 Cb -0.13 -2.15 -0.04 0.00 0.00 0.00 0.00 36.38 34.06 3kr4 s VAL 482 CO -0.11 0.49 0.18 1.51 0.00 0.00 0.00 175.10 177.17 3kr4 s ASP 483 N 1.34 5.89 -0.03 3.32 1.47 -0.62 -0.92 116.67 127.14 3kr4 s ASP 483 Ca 0.05 0.04 0.00 0.00 1.18 0.00 0.00 52.55 53.83 3kr4 s ASP 483 Cb -0.14 -1.67 0.03 0.00 -0.34 0.00 0.00 42.92 40.80 3kr4 s ASP 483 CO -0.08 0.10 0.01 -0.51 0.68 0.00 0.00 175.17 175.36 3kr4 s ILE 484 N -1.64 0.12 -0.25 2.11 2.07 -0.22 -1.02 121.20 122.36 3kr4 s ILE 484 Ca 0.32 0.10 -0.23 0.00 -1.41 0.00 0.00 60.65 59.44 3kr4 s ILE 484 Cb -0.11 -0.22 0.07 0.00 0.13 0.00 0.00 42.46 42.32 3kr4 s ILE 484 CO 0.25 0.13 0.67 0.00 -1.91 0.00 0.00 174.94 174.08 3kr4 s ALA 485 N 0.96 -1.67 -1.34 1.50 0.00 -0.66 -1.55 121.76 119.02 3kr4 s ALA 485 Ca -0.09 1.93 -0.15 0.00 0.00 0.00 0.00 51.96 53.64 3kr4 s ALA 485 Cb -0.13 -1.12 0.09 0.00 0.00 0.00 0.00 23.12 21.96 3kr4 s ALA 485 CO -0.02 -0.32 1.87 0.25 0.00 0.00 0.00 175.76 177.54 3kr4 n THR 486 N 2.84 3.89 -0.06 0.00 -2.24 -1.26 -0.85 114.28 116.60 3kr4 n THR 486 Ca -0.14 -3.88 -0.22 0.00 -2.27 0.00 0.00 64.05 57.53 3kr4 n THR 486 Cb 0.56 -2.45 -0.13 0.00 -2.10 0.00 0.00 70.33 66.21 3kr4 n THR 486 CO 0.00 0.00 0.00 -0.11 -0.57 0.00 0.00 175.07 174.39 3kr4 n LEU 487 N 6.62 2.39 -3.89 3.22 7.94 -1.26 -4.75 117.00 127.26 3kr4 n LEU 487 Ca 0.47 0.24 -0.22 0.00 -1.11 0.00 0.00 56.01 55.38 3kr4 n LEU 487 Cb 0.42 -1.02 -0.17 0.00 0.53 0.00 0.00 43.42 43.19 3kr4 n LEU 487 CO 0.80 0.67 -0.42 0.42 -1.11 0.00 0.00 177.39 177.75 3kr4 s THR 488 N -2.49 0.66 0.59 1.96 -4.23 -1.26 -4.97 115.64 105.91 3kr4 s THR 488 Ca -0.28 -0.16 0.29 0.00 -1.18 0.00 0.00 61.69 60.37 3kr4 s THR 488 Cb 0.08 -0.69 0.36 0.00 1.34 0.00 0.00 72.50 73.58 3kr4 s THR 488 CO 0.66 0.27 2.13 1.23 -0.54 0.00 0.00 174.62 178.37 3kr4 h GLY 489 N 7.48 0.00 1.15 3.99 0.00 -1.93 -2.05 103.07 111.70 3kr4 h GLY 489 Ca -0.32 0.00 0.09 0.00 0.00 0.00 0.00 47.33 47.10 3kr4 h GLY 489 CO 0.43 0.00 0.34 0.00 0.00 0.00 0.00 176.54 177.30 3kr4 h ALA 490 N 1.80 1.99 -0.80 3.60 0.00 -1.96 -1.48 119.26 122.41 3kr4 h ALA 490 Ca 0.07 -0.01 0.14 0.00 0.00 0.00 0.00 54.91 55.10 3kr4 h ALA 490 Cb 0.41 0.02 -0.06 0.00 0.00 0.00 0.00 17.79 18.16 3kr4 h ALA 490 CO -0.00 -0.50 0.52 0.52 0.00 0.00 0.00 179.25 179.80 3kr4 h MET 491 N 0.00 0.54 0.00 0.00 2.86 -1.77 0.66 114.93 117.23 3kr4 h MET 491 Ca 0.15 -0.03 -0.01 0.00 -2.06 0.00 0.00 59.70 57.75 3kr4 h MET 491 Cb 0.82 -0.12 -0.00 0.00 0.06 0.00 0.00 31.60 32.36 3kr4 h MET 491 CO -0.00 0.36 -0.03 -0.07 1.06 0.00 0.00 176.91 178.23 3kr4 h LEU 492 N 0.56 0.00 0.00 1.22 3.38 -1.49 -0.56 115.31 118.41 3kr4 h LEU 492 Ca 0.39 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.36 3kr4 h LEU 492 Cb 0.72 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.47 3kr4 h LEU 492 CO -0.15 0.03 -1.63 -1.22 0.09 0.00 0.00 178.44 175.57 3kr4 n TYR 493 N -3.73 0.16 -0.09 1.13 4.02 0.14 -3.56 117.16 115.22 3kr4 n TYR 493 Ca -0.03 0.05 -0.11 0.00 -0.01 0.00 0.00 57.90 57.80 3kr4 n TYR 493 Cb 0.12 -0.48 -0.04 0.00 -0.02 0.00 0.00 39.34 38.92 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 -2.18 1.91 -0.00 7.72 3.41 -0.67 -4.80 113.62 119.00 3kr4 n SER 494 Ca -0.02 0.41 0.05 0.00 -0.26 0.00 0.00 58.87 59.05 3kr4 n SER 494 Cb 0.52 -0.79 -0.07 0.00 -0.26 0.00 0.00 64.21 63.61 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 -4.47 0.07 0.00 1.04 4.77 -0.46 -5.10 117.00 112.85 3kr4 n LEU 495 Ca -0.18 -0.07 0.00 0.00 -0.03 0.00 0.00 56.01 55.73 3kr4 n LEU 495 Cb 0.51 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.60 3kr4 n LEU 495 CO 0.16 0.02 0.00 0.61 -1.33 0.00 0.00 177.39 176.85 3kr4 n GLY 496 N 1.83 -0.05 0.11 -0.72 0.00 -0.35 -4.27 105.19 101.75 3kr4 n GLY 496 Ca -0.01 -1.03 0.11 0.00 0.00 0.00 0.00 46.02 45.09 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 -0.07 2.61 -2.24 -1.26 -4.27 114.28 109.04 3kr4 n THR 497 Ca 0.00 -0.06 -0.21 0.00 -2.27 0.00 0.00 64.05 61.51 3kr4 n THR 497 Cb 0.00 0.87 -0.12 0.00 -2.10 0.00 0.00 70.33 68.97 3kr4 n THR 497 CO 0.00 0.00 0.00 -1.20 -0.57 0.00 0.00 175.07 173.30 3kr4 n SER 498 N -1.15 2.02 -4.53 3.42 7.64 -1.26 -4.38 113.62 115.38 3kr4 n SER 498 Ca 0.06 0.12 -0.33 0.00 1.01 0.00 0.00 58.87 59.72 3kr4 n SER 498 Cb 0.36 -0.70 -0.12 0.00 -1.01 0.00 0.00 64.21 62.74 3kr4 n SER 498 CO 0.00 0.00 0.00 -0.31 -3.01 0.00 0.00 175.04 171.72 3kr4 s TYR 499 N -2.52 2.86 0.55 1.43 4.12 -1.26 -4.54 117.35 117.99 3kr4 s TYR 499 Ca -0.30 -0.10 -0.06 0.00 0.02 0.00 0.00 57.07 56.63 3kr4 s TYR 499 Cb 0.08 -1.71 -0.01 0.00 -1.52 0.00 0.00 41.96 38.81 3kr4 s TYR 499 CO 0.65 0.23 0.86 0.00 0.02 0.00 0.00 175.55 177.31 3kr4 s ALA 500 N -0.64 3.34 -0.08 3.71 0.00 -0.79 -4.63 121.76 122.67 3kr4 s ALA 500 Ca 0.10 -0.61 -0.03 0.00 0.00 0.00 0.00 51.96 51.42 3kr4 s ALA 500 Cb -0.11 -2.61 -0.04 0.00 0.00 0.00 0.00 23.12 20.36 3kr4 s ALA 500 CO 0.01 -0.63 0.05 0.20 0.00 0.00 0.00 175.76 175.39 3kr4 s GLY 501 N -4.23 1.95 -0.05 0.00 0.00 -1.09 -0.58 107.32 103.32 3kr4 s GLY 501 Ca 0.52 -0.78 0.06 0.00 0.00 0.00 0.00 44.72 44.51 3kr4 s GLY 501 CO 0.45 -0.55 -0.23 0.54 0.00 0.00 0.00 173.10 173.31 3kr4 s VAL 502 N -0.96 2.27 0.13 1.40 0.11 -0.09 -1.40 120.40 121.86 3kr4 s VAL 502 Ca 0.15 -1.00 0.07 0.00 -2.93 0.00 0.00 61.98 58.27 3kr4 s VAL 502 Cb -0.12 -1.83 -0.04 0.00 -1.53 0.00 0.00 36.38 32.86 3kr4 s VAL 502 CO 0.04 0.57 -0.16 -0.36 -3.33 0.00 0.00 175.10 171.87 3kr4 s PHE 503 N -0.32 1.52 0.17 1.54 0.08 0.11 -1.03 117.98 120.04 3kr4 s PHE 503 Ca 0.01 -0.52 -0.23 0.00 0.12 0.00 0.00 56.93 56.31 3kr4 s PHE 503 Cb -0.13 -0.79 0.07 0.00 -0.57 0.00 0.00 43.02 41.61 3kr4 s PHE 503 CO 0.02 0.19 1.02 0.20 -0.10 0.00 0.00 175.22 176.55 3kr4 s GLY 504 N -2.41 -0.02 -0.07 4.36 0.00 -1.26 -0.01 107.32 107.91 3kr4 s GLY 504 Ca 0.09 -0.15 0.14 0.00 0.00 0.00 0.00 44.72 44.81 3kr4 s GLY 504 CO 0.04 1.46 1.36 1.16 0.00 0.00 0.00 173.10 177.12 3kr4 n ASN 505 N -0.94 3.49 -3.51 1.64 0.23 -0.36 -4.82 115.26 111.00 3kr4 n ASN 505 Ca -0.04 -2.38 -0.07 0.00 -0.53 0.00 0.00 54.58 51.56 3kr4 n ASN 505 Cb 0.60 -0.38 -0.08 0.00 -2.08 0.00 0.00 39.78 37.84 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 -1.28 -0.19 0.17 0.53 3.84 -1.26 -4.85 114.94 111.90 3kr4 s ASN 506 Ca 0.33 0.73 -0.14 0.00 0.21 0.00 0.00 52.86 54.00 3kr4 s ASN 506 Cb 0.22 1.36 0.10 0.00 -0.55 0.00 0.00 41.25 42.38 3kr4 s ASN 506 CO 0.15 -0.26 1.79 -0.08 -2.79 0.00 0.00 177.10 175.92 3kr4 h GLU 507 N 8.16 0.48 -0.34 0.43 4.81 -1.95 -1.11 114.58 125.06 3kr4 h GLU 507 Ca -0.18 -0.03 0.03 0.00 -0.13 0.00 0.00 59.36 59.05 3kr4 h GLU 507 Cb 1.13 -0.11 -0.03 0.00 0.63 0.00 0.00 28.75 30.37 3kr4 h GLU 507 CO 0.18 0.32 0.15 0.93 -0.73 0.00 0.00 179.01 179.86 3kr4 h GLU 508 N 0.50 0.31 -0.29 1.92 5.08 -1.99 -0.52 114.58 119.58 3kr4 h GLU 508 Ca 0.20 -0.02 -0.01 0.00 -1.00 0.00 0.00 59.36 58.53 3kr4 h GLU 508 Cb 0.08 -0.07 -0.01 0.00 0.50 0.00 0.00 28.75 29.25 3kr4 h GLU 508 CO -0.12 0.20 0.14 1.25 -1.00 0.00 0.00 179.01 179.47 3kr4 h LEU 509 N 0.32 0.39 -0.46 1.33 5.85 -1.91 -1.76 115.31 119.07 3kr4 h LEU 509 Ca 0.15 -0.13 0.08 0.00 0.84 0.00 0.00 57.88 58.81 3kr4 h LEU 509 Cb 0.08 -0.10 -0.06 0.00 0.37 0.00 0.00 40.66 40.95 3kr4 h LEU 509 CO -0.12 0.41 0.08 0.40 -0.34 0.00 0.00 178.44 178.87 3kr4 h ILE 510 N 0.33 0.74 -0.71 4.05 2.04 -0.86 -1.02 117.51 122.09 3kr4 h ILE 510 Ca 0.10 -0.07 0.00 0.00 1.00 0.00 0.00 64.86 65.89 3kr4 h ILE 510 Cb 0.13 0.51 -0.04 0.00 -0.74 0.00 0.00 36.82 36.69 3kr4 h ILE 510 CO -0.01 0.04 0.46 0.78 0.00 0.00 0.00 178.15 179.41 3kr4 h ASN 511 N 0.21 0.83 -0.90 1.72 2.35 -0.94 -0.26 115.58 118.60 3kr4 h ASN 511 Ca 0.23 -0.03 -0.01 0.00 -0.55 0.00 0.00 56.30 55.94 3kr4 h ASN 511 Cb 0.29 -0.21 -0.04 0.00 0.05 0.00 0.00 38.32 38.41 3kr4 h ASN 511 CO -0.30 0.62 0.52 0.11 -1.65 0.00 0.00 177.43 176.73 3kr4 h LYS 512 N 0.97 1.23 -0.31 0.81 1.57 -0.64 -0.51 116.57 119.69 3kr4 h LYS 512 Ca 0.26 -0.12 -0.03 0.00 -1.87 0.00 0.00 60.65 58.89 3kr4 h LYS 512 Cb -0.09 -0.25 -0.01 0.00 0.08 0.00 0.00 32.23 31.96 3kr4 h LYS 512 CO -0.05 0.88 0.09 0.82 -0.57 0.00 0.00 179.45 180.62 3kr4 h ILE 513 N 1.24 1.21 -0.78 1.86 1.08 -0.13 -1.02 117.51 120.97 3kr4 h ILE 513 Ca 0.32 -0.68 -0.04 0.00 -0.39 0.00 0.00 64.86 64.07 3kr4 h ILE 513 Cb -0.02 1.06 -0.04 0.00 -3.07 0.00 0.00 36.82 34.75 3kr4 h ILE 513 CO -0.06 0.23 0.33 -0.07 -0.69 0.00 0.00 178.15 177.89 3kr4 h LEU 514 N 0.35 1.06 -0.58 1.44 3.38 -0.80 0.34 115.31 120.49 3kr4 h LEU 514 Ca 0.10 -0.15 -0.03 0.00 0.09 0.00 0.00 57.88 57.89 3kr4 h LEU 514 Cb 0.26 -0.27 -0.03 0.00 0.09 0.00 0.00 40.66 40.71 3kr4 h LEU 514 CO -0.00 0.93 0.26 -0.61 0.09 0.00 0.00 178.44 179.10 3kr4 h GLN 515 N 1.13 0.86 -0.28 1.13 5.75 -1.00 -1.39 115.11 121.31 3kr4 h GLN 515 Ca 0.26 -0.14 -0.02 0.00 -0.15 0.00 0.00 58.65 58.60 3kr4 h GLN 515 Cb 0.19 -0.15 -0.02 0.00 1.07 0.00 0.00 27.48 28.57 3kr4 h GLN 515 CO -0.02 0.71 0.07 0.77 -2.65 0.00 0.00 178.83 177.71 3kr4 h SER 516 N 0.80 0.37 -0.45 -0.69 0.02 -0.56 -1.59 113.55 111.44 3kr4 h SER 516 Ca 0.20 -0.04 -0.04 0.00 -0.84 0.00 0.00 61.79 61.07 3kr4 h SER 516 Cb 0.16 -0.09 -0.02 0.00 0.14 0.00 0.00 62.40 62.58 3kr4 h SER 516 CO -0.02 0.38 0.12 -1.28 -1.14 0.00 0.00 176.83 174.89 3kr4 h SER 517 N 0.40 0.67 0.10 3.07 0.87 -0.46 -0.81 113.55 117.39 3kr4 h SER 517 Ca 0.10 -0.22 -0.00 0.00 -1.23 0.00 0.00 61.79 60.43 3kr4 h SER 517 Cb 0.16 -0.18 0.00 0.00 -0.44 0.00 0.00 62.40 61.94 3kr4 h SER 517 CO -0.00 0.72 -0.05 0.50 -0.53 0.00 0.00 176.83 177.46 3kr4 h LYS 518 N 0.59 -0.13 0.00 2.24 3.64 -0.56 -0.71 116.57 121.64 3kr4 h LYS 518 Ca 0.14 0.01 -0.10 0.00 -1.27 0.00 0.00 60.65 59.43 3kr4 h LYS 518 Cb 0.30 0.03 -0.01 0.00 -0.41 0.00 0.00 32.23 32.13 3kr4 h LYS 518 CO -0.00 -0.09 -0.49 1.79 -2.27 0.00 0.00 179.45 178.39 3kr4 h THR 519 N -0.14 0.91 0.00 1.00 1.35 -1.28 -3.09 112.91 111.66 3kr4 h THR 519 Ca -0.01 -2.09 0.00 0.00 -0.55 0.00 0.00 66.41 63.76 3kr4 h THR 519 Cb 0.11 2.31 0.00 0.00 -1.73 0.00 0.00 68.15 68.84 3kr4 h THR 519 CO 0.02 0.48 -0.61 -1.54 -0.25 0.00 0.00 175.52 173.62 3kr4 n SER 520 N -3.31 0.68 -1.70 5.36 3.41 -0.32 -4.88 113.62 112.87 3kr4 n SER 520 Ca 0.01 0.10 -0.17 0.00 -0.26 0.00 0.00 58.87 58.56 3kr4 n SER 520 Cb 0.68 0.15 -0.03 0.00 -0.26 0.00 0.00 64.21 64.76 3kr4 n SER 520 CO 0.00 0.00 0.00 0.59 -0.16 0.00 0.00 175.04 175.47 3kr4 n ASN 521 N -2.07 -4.94 -4.30 4.04 3.02 -0.30 -4.82 115.26 105.90 3kr4 n ASN 521 Ca 0.03 0.12 -0.40 0.00 -0.03 0.00 0.00 54.58 54.30 3kr4 n ASN 521 Cb 0.43 -4.00 -0.10 0.00 -0.61 0.00 0.00 39.78 35.50 3kr4 n ASN 521 CO 0.00 0.00 0.00 -1.61 -2.62 0.00 0.00 177.26 173.03 3kr4 s GLU 522 N -4.38 2.67 0.18 3.52 2.02 -1.07 -4.92 118.70 116.71 3kr4 s GLU 522 Ca 0.00 -1.35 -0.30 0.00 0.02 0.00 0.00 54.97 53.34 3kr4 s GLU 522 Cb 0.00 -3.76 -0.08 0.00 0.10 0.00 0.00 34.13 30.39 3kr4 s GLU 522 CO 0.00 -0.88 1.27 -1.25 0.02 0.00 0.00 175.26 174.42 3kr4 s PRO 523 N 1.46 4.42 0.06 0.39 0.04 -1.26 -4.55 135.00 135.56 3kr4 s PRO 523 Ca 0.02 1.98 0.03 0.00 0.04 0.00 0.00 61.00 63.08 3kr4 s PRO 523 Cb -0.22 -3.22 -0.03 0.00 0.04 0.00 0.00 34.50 31.07 3kr4 s PRO 523 CO 0.03 -0.21 -0.09 0.08 0.04 0.00 0.00 177.00 176.85 3kr4 s VAL 524 N 0.16 0.71 -0.03 -0.36 1.01 -1.26 -1.88 120.40 118.75 3kr4 s VAL 524 Ca 0.56 -1.22 0.01 0.00 0.00 0.00 0.00 61.98 61.33 3kr4 s VAL 524 Cb -0.35 -0.83 0.01 0.00 0.00 0.00 0.00 36.38 35.21 3kr4 s VAL 524 CO 0.37 -0.39 -0.06 0.86 0.00 0.00 0.00 175.10 175.88 3kr4 s TRP 525 N -1.57 0.74 -0.03 5.22 -0.11 0.26 -4.88 118.94 118.57 3kr4 s TRP 525 Ca -0.06 -0.19 -0.30 0.00 1.22 0.00 0.00 56.10 56.77 3kr4 s TRP 525 Cb -0.09 -0.60 -0.03 0.00 -1.50 0.00 0.00 33.47 31.25 3kr4 s TRP 525 CO 0.00 -0.14 1.09 -0.46 -4.62 0.00 0.00 176.95 172.83 3kr4 s TRP 526 N 0.59 3.45 0.11 5.86 -0.00 -1.26 -0.91 118.94 126.77 3kr4 s TRP 526 Ca -0.08 1.46 0.09 0.00 -0.00 0.00 0.00 56.10 57.57 3kr4 s TRP 526 Cb -0.11 -3.28 -0.04 0.00 -0.00 0.00 0.00 33.47 30.04 3kr4 s TRP 526 CO 0.00 -0.68 -0.22 -0.51 -0.00 0.00 0.00 176.95 175.54 3kr4 s LEU 527 N 1.60 2.31 0.30 5.86 1.43 -0.20 -4.89 118.68 125.08 3kr4 s LEU 527 Ca 0.54 -0.70 -0.14 0.00 -1.03 0.00 0.00 54.13 52.79 3kr4 s LEU 527 Cb -0.23 -0.96 -0.09 0.00 0.03 0.00 0.00 46.19 44.94 3kr4 s LEU 527 CO 0.24 0.08 0.70 -2.16 0.23 0.00 0.00 176.35 175.45 3kr4 s PRO 528 N -1.96 3.98 -0.54 1.29 0.04 -1.26 -4.38 135.00 132.17 3kr4 s PRO 528 Ca 0.08 0.61 -0.17 0.00 0.04 0.00 0.00 61.00 61.56 3kr4 s PRO 528 Cb -0.10 -2.49 0.10 0.00 0.04 0.00 0.00 34.50 32.05 3kr4 s PRO 528 CO 0.05 0.20 0.57 0.42 0.04 0.00 0.00 177.00 178.27 3kr4 s ILE 529 N -1.93 5.04 -0.64 0.56 1.01 -1.26 -4.85 121.20 119.13 3kr4 s ILE 529 Ca 0.52 -1.15 -0.24 0.00 0.00 0.00 0.00 60.65 59.78 3kr4 s ILE 529 Cb -0.11 -4.35 0.05 0.00 0.01 0.00 0.00 42.46 38.06 3kr4 s ILE 529 CO 0.18 -0.90 1.05 -0.63 0.00 0.00 0.00 174.94 174.64 3kr4 s ILE 530 N 2.09 4.17 0.58 2.92 1.01 -1.26 -4.91 121.20 125.80 3kr4 s ILE 530 Ca 0.07 0.09 0.30 0.00 0.00 0.00 0.00 60.65 61.11 3kr4 s ILE 530 Cb -0.26 -4.71 0.35 0.00 0.01 0.00 0.00 42.46 37.86 3kr4 s ILE 530 CO 0.06 -1.46 2.24 0.78 0.00 0.00 0.00 174.94 176.56 3kr4 h ASN 531 N 9.61 0.00 -0.89 3.58 2.35 -1.99 -2.26 115.58 125.98 3kr4 h ASN 531 Ca -0.28 0.00 0.25 0.00 -0.55 0.00 0.00 56.30 55.72 3kr4 h ASN 531 Cb 1.07 0.00 -0.04 0.00 0.05 0.00 0.00 38.32 39.39 3kr4 h ASN 531 CO 1.18 0.01 0.63 -0.08 -1.65 0.00 0.00 177.43 177.52 3kr4 h GLU 532 N 0.00 0.09 0.00 0.81 4.81 -2.05 -1.71 114.58 116.54 3kr4 h GLU 532 Ca -0.00 -0.01 0.00 0.00 -0.13 0.00 0.00 59.36 59.22 3kr4 h GLU 532 Cb 0.03 -0.02 0.00 0.00 0.63 0.00 0.00 28.75 29.39 3kr4 h GLU 532 CO 0.00 0.06 0.00 0.66 -0.73 0.00 0.00 179.01 179.00 3kr4 n TYR 533 N -4.33 0.53 -0.28 0.92 0.53 -0.85 -3.93 117.16 109.76 3kr4 n TYR 533 Ca 0.19 0.16 0.00 0.00 -1.02 0.00 0.00 57.90 57.23 3kr4 n TYR 533 Cb 0.90 -0.76 0.20 0.00 -1.03 0.00 0.00 39.34 38.65 3kr4 n TYR 533 CO 0.00 0.00 0.00 -0.09 -1.02 0.00 0.00 176.86 175.75 3kr4 h ARG 534 N 0.00 1.10 -0.89 -0.72 9.65 -1.48 -0.64 114.38 121.40 3kr4 h ARG 534 Ca 0.00 -0.07 0.23 0.00 -1.10 0.00 0.00 59.98 59.05 3kr4 h ARG 534 Cb 0.61 -0.25 -0.05 0.00 -1.39 0.00 0.00 29.97 28.89 3kr4 h ARG 534 CO 0.00 0.73 0.62 0.00 2.80 0.00 0.00 179.97 184.12 3kr4 h ALA 535 N 1.48 2.53 0.00 2.80 0.00 -1.78 -0.06 119.26 124.23 3kr4 h ALA 535 Ca 0.32 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.22 3kr4 h ALA 535 Cb -0.10 0.03 0.00 0.00 0.00 0.00 0.00 17.79 17.71 3kr4 h ALA 535 CO -0.07 -0.81 0.00 0.25 0.00 0.00 0.00 179.25 178.62 3kr4 n THR 536 N -4.39 0.08 0.47 0.00 -2.24 -0.25 -1.78 114.28 106.17 3kr4 n THR 536 Ca 0.19 0.02 0.11 0.00 -2.27 0.00 0.00 64.05 62.10 3kr4 n THR 536 Cb 0.84 -0.59 0.26 0.00 -2.10 0.00 0.00 70.33 68.75 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 -1.15 2.97 -4.73 3.22 4.77 -0.04 -3.76 117.00 118.28 3kr4 n LEU 537 Ca 0.16 -1.34 -0.42 0.00 -0.03 0.00 0.00 56.01 54.39 3kr4 n LEU 537 Cb 0.16 -0.26 -0.03 0.00 -2.33 0.00 0.00 43.42 40.95 3kr4 n LEU 537 CO 0.18 0.67 0.93 0.20 -1.33 0.00 0.00 177.39 178.04 3kr4 s ASN 538 N -1.36 7.01 -0.05 -1.43 0.01 -0.73 -0.31 114.94 118.08 3kr4 s ASN 538 Ca 0.37 2.20 -0.02 0.00 -0.71 0.00 0.00 52.86 54.71 3kr4 s ASN 538 Cb 0.21 -2.59 -0.04 0.00 0.41 0.00 0.00 41.25 39.24 3kr4 s ASN 538 CO 0.29 -0.48 0.06 -0.55 -1.51 0.00 0.00 177.10 174.91 3kr4 s SER 539 N 0.65 5.60 0.47 -1.22 0.15 -1.26 -4.66 113.70 113.43 3kr4 s SER 539 Ca 0.58 0.19 0.18 0.00 0.70 0.00 0.00 55.95 57.59 3kr4 s SER 539 Cb -0.33 -1.62 1.16 0.00 -1.71 0.00 0.00 66.02 63.51 3kr4 s SER 539 CO 0.33 0.33 2.03 0.50 1.20 0.00 0.00 173.24 177.63 3kr4 h LYS 540 N 4.61 0.00 0.00 5.44 1.63 -1.97 -3.39 116.57 122.89 3kr4 h LYS 540 Ca -0.51 0.00 -0.01 0.00 -0.85 0.00 0.00 60.65 59.28 3kr4 h LYS 540 Cb 1.19 0.00 -0.00 0.00 -0.60 0.00 0.00 32.23 32.82 3kr4 h LYS 540 CO 0.58 0.16 -1.00 0.66 -3.45 0.00 0.00 179.45 176.40 3kr4 n TYR 541 N -4.14 0.00 -2.20 1.91 4.01 -1.26 -5.06 117.16 110.42 3kr4 n TYR 541 Ca -0.02 0.00 -0.27 0.00 -0.16 0.00 0.00 57.90 57.45 3kr4 n TYR 541 Cb 0.23 -0.02 0.11 0.00 -0.31 0.00 0.00 39.34 39.35 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 -2.01 3.00 0.39 -0.72 0.00 -1.26 -4.98 121.76 116.18 3kr4 s ALA 542 Ca -0.01 -1.15 0.12 0.00 0.00 0.00 0.00 51.96 50.92 3kr4 s ALA 542 Cb 0.00 -2.54 0.81 0.00 0.00 0.00 0.00 23.12 21.39 3kr4 s ALA 542 CO 0.01 -1.65 1.89 -0.44 0.00 0.00 0.00 175.76 175.57 3kr4 h ASP 543 N -0.88 0.06 -5.00 0.00 3.32 -1.77 -3.38 116.42 108.77 3kr4 h ASP 543 Ca -0.43 -0.02 -0.06 0.00 0.02 0.00 0.00 57.03 56.54 3kr4 h ASP 543 Cb 1.29 -0.02 -0.19 0.00 0.22 0.00 0.00 39.33 40.63 3kr4 h ASP 543 CO 0.51 0.33 0.15 -0.51 -1.72 0.00 0.00 179.24 178.00 3kr4 s ILE 544 N -4.44 0.00 0.10 0.35 2.07 -0.90 -4.50 121.20 113.88 3kr4 s ILE 544 Ca -0.04 -0.04 -0.21 0.00 -1.41 0.00 0.00 60.65 58.95 3kr4 s ILE 544 Cb 0.15 -0.97 -0.07 0.00 0.13 0.00 0.00 42.46 41.70 3kr4 s ILE 544 CO 0.72 -0.02 0.63 0.20 -1.91 0.00 0.00 174.94 174.56 3kr4 s ASN 545 N -1.27 7.15 0.19 4.50 0.01 0.58 -1.06 114.94 125.04 3kr4 s ASN 545 Ca -0.11 1.37 -0.12 0.00 -0.71 0.00 0.00 52.86 53.29 3kr4 s ASN 545 Cb -0.00 -2.40 0.12 0.00 0.41 0.00 0.00 41.25 39.38 3kr4 s ASN 545 CO 0.09 0.25 1.85 -0.61 -1.51 0.00 0.00 177.10 177.16 3kr4 h GLN 546 N 4.45 0.77 -5.40 -0.60 4.15 -1.66 -3.46 115.11 113.36 3kr4 h GLN 546 Ca -0.49 -0.05 -0.44 0.00 0.77 0.00 0.00 58.65 58.45 3kr4 h GLN 546 Cb 1.21 -0.17 -0.14 0.00 0.21 0.00 0.00 27.48 28.58 3kr4 h GLN 546 CO 0.64 0.51 -0.70 0.96 -1.93 0.00 0.00 178.83 178.31 3kr4 s ILE 547 N -6.14 1.51 0.28 2.39 -4.36 -1.26 -4.94 121.20 108.68 3kr4 s ILE 547 Ca -0.13 -2.13 -0.26 0.00 -0.26 0.00 0.00 60.65 57.86 3kr4 s ILE 547 Cb 0.14 -2.20 -0.09 0.00 1.25 0.00 0.00 42.46 41.56 3kr4 s ILE 547 CO 0.76 -0.48 0.91 -0.55 0.24 0.00 0.00 174.94 175.82 3kr4 s SER 548 N -3.34 7.40 0.06 4.36 0.15 -1.26 -4.75 113.70 116.32 3kr4 s SER 548 Ca 0.25 1.81 -0.20 0.00 0.70 0.00 0.00 55.95 58.51 3kr4 s SER 548 Cb 0.02 -2.56 -0.11 0.00 -1.71 0.00 0.00 66.02 61.66 3kr4 s SER 548 CO 0.08 0.03 1.45 0.77 1.20 0.00 0.00 173.24 176.77 3kr4 h SER 549 N 3.56 0.38 0.00 5.45 4.64 -1.98 -3.42 113.55 122.18 3kr4 h SER 549 Ca -0.46 -0.37 -0.02 0.00 -0.47 0.00 0.00 61.79 60.47 3kr4 h SER 549 Cb 1.20 -0.10 -0.00 0.00 -0.31 0.00 0.00 62.40 63.18 3kr4 h SER 549 CO 0.66 0.66 -1.29 -1.54 -0.87 0.00 0.00 176.83 174.45 3kr4 n SER 550 N -4.63 3.64 -4.71 4.97 3.41 -1.26 -5.00 113.62 110.05 3kr4 n SER 550 Ca -0.05 0.00 -0.38 0.00 -0.26 0.00 0.00 58.87 58.19 3kr4 n SER 550 Cb 0.28 1.15 -0.07 0.00 -0.26 0.00 0.00 64.21 65.31 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 -2.36 5.22 -0.81 -3.33 1.01 -1.26 -4.96 120.40 113.92 3kr4 s VAL 551 Ca -0.02 0.78 0.25 0.00 0.00 0.00 0.00 61.98 62.98 3kr4 s VAL 551 Cb 0.03 -3.74 0.03 0.00 0.00 0.00 0.00 36.38 32.70 3kr4 s VAL 551 CO 0.24 0.32 1.38 0.29 0.00 0.00 0.00 175.10 177.33 3kr4 n LYS 552 N 3.89 0.16 -1.54 2.72 5.02 -1.26 -4.58 118.16 122.57 3kr4 n LYS 552 Ca -0.09 0.04 -0.42 0.00 -2.02 0.00 0.00 58.31 55.83 3kr4 n LYS 552 Cb 0.51 -1.60 -0.03 0.00 -0.02 0.00 0.00 35.03 33.90 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 -1.68 4.28 0.21 7.82 0.00 -1.26 -4.77 120.51 125.11 3kr4 n ALA 553 Ca 0.04 -3.59 0.05 0.00 0.00 0.00 0.00 53.44 49.94 3kr4 n ALA 553 Cb 0.39 -3.58 0.45 0.00 0.00 0.00 0.00 19.45 16.71 3kr4 n ALA 553 CO 0.00 0.00 0.00 0.66 0.00 0.00 0.00 177.50 178.16 3kr4 h SER 554 N 7.09 0.00 0.21 0.00 4.64 -1.98 -0.98 113.55 122.53 3kr4 h SER 554 Ca 0.48 0.00 -0.12 0.00 -0.47 0.00 0.00 61.79 61.68 3kr4 h SER 554 Cb 0.68 0.00 -0.01 0.00 -0.31 0.00 0.00 62.40 62.76 3kr4 h SER 554 CO 1.87 0.29 -0.46 0.28 -0.87 0.00 0.00 176.83 177.94 3kr4 h SER 555 N 0.00 0.32 0.06 4.97 0.02 -1.94 0.07 113.55 117.05 3kr4 h SER 555 Ca -0.00 -0.15 -0.26 0.00 -0.84 0.00 0.00 61.79 60.54 3kr4 h SER 555 Cb 0.57 -0.09 0.02 0.00 0.14 0.00 0.00 62.40 63.04 3kr4 h SER 555 CO 0.04 0.73 -1.04 0.40 -1.14 0.00 0.00 176.83 175.82 3kr4 h ILE 556 N 0.24 1.32 -0.60 3.27 2.04 -1.70 -2.70 117.51 119.38 3kr4 h ILE 556 Ca 0.02 -2.32 0.01 0.00 1.00 0.00 0.00 64.86 63.57 3kr4 h ILE 556 Cb 0.90 2.59 -0.03 0.00 -0.74 0.00 0.00 36.82 39.54 3kr4 h ILE 556 CO 0.07 0.70 0.39 0.58 0.00 0.00 0.00 178.15 179.90 3kr4 h VAL 557 N 0.22 1.13 -0.96 1.67 2.07 -1.04 -1.56 116.25 117.77 3kr4 h VAL 557 Ca -0.15 -0.27 0.02 0.00 0.82 0.00 0.00 66.70 67.12 3kr4 h VAL 557 Cb 1.72 0.27 -0.05 0.00 -1.52 0.00 0.00 31.29 31.71 3kr4 h VAL 557 CO 0.20 0.14 0.63 0.00 0.02 0.00 0.00 177.57 178.57 3kr4 h ALA 558 N 1.23 1.24 -0.66 1.67 0.00 -1.00 -1.73 119.26 120.01 3kr4 h ALA 558 Ca 0.23 -0.06 -0.03 0.00 0.00 0.00 0.00 54.91 55.05 3kr4 h ALA 558 Cb -0.06 -0.37 -0.03 0.00 0.00 0.00 0.00 17.79 17.32 3kr4 h ALA 558 CO -0.06 0.58 0.29 0.77 0.00 0.00 0.00 179.25 180.83 3kr4 h SER 559 N 1.28 0.90 -0.52 0.00 0.02 -1.10 -0.93 113.55 113.19 3kr4 h SER 559 Ca 0.36 -0.16 -0.01 0.00 -0.84 0.00 0.00 61.79 61.15 3kr4 h SER 559 Cb -0.10 -0.23 -0.02 0.00 0.14 0.00 0.00 62.40 62.18 3kr4 h SER 559 CO -0.09 0.81 0.28 -0.07 -1.14 0.00 0.00 176.83 176.62 3kr4 h LEU 560 N 0.93 0.65 -0.08 5.07 3.38 -0.95 -1.05 115.31 123.26 3kr4 h LEU 560 Ca 0.22 -0.09 0.03 0.00 0.09 0.00 0.00 57.88 58.13 3kr4 h LEU 560 Cb 0.17 -0.17 -0.04 0.00 0.09 0.00 0.00 40.66 40.72 3kr4 h LEU 560 CO -0.02 0.56 -0.14 0.15 0.09 0.00 0.00 178.44 179.08 3kr4 h PHE 561 N 0.70 -0.36 -0.57 1.13 3.04 -1.02 -2.97 116.94 116.89 3kr4 h PHE 561 Ca 0.18 0.02 -0.03 0.00 3.98 0.00 0.00 57.97 62.12 3kr4 h PHE 561 Cb 0.05 0.17 -0.03 0.00 2.56 0.00 0.00 35.95 38.71 3kr4 h PHE 561 CO -0.02 -0.21 0.24 -0.07 -2.02 0.00 0.00 178.31 176.24 3kr4 h LEU 562 N -0.19 0.75 -2.32 0.59 3.38 -0.93 -1.53 115.31 115.05 3kr4 h LEU 562 Ca 0.08 -0.09 -0.00 0.00 0.09 0.00 0.00 57.88 57.95 3kr4 h LEU 562 Cb 0.30 -0.19 -0.00 0.00 0.09 0.00 0.00 40.66 40.86 3kr4 h LEU 562 CO -0.20 0.67 -0.02 0.50 0.09 0.00 0.00 178.44 179.47 3kr4 h LYS 563 N 0.82 0.00 0.00 1.13 3.64 -1.04 -0.15 116.57 120.97 3kr4 h LYS 563 Ca 0.20 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.58 3kr4 h LYS 563 Cb 0.14 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 31.96 3kr4 h LYS 563 CO -0.02 0.02 0.00 0.39 -2.27 0.00 0.00 179.45 177.57 3kr4 n GLU 564 N -3.92 0.02 -0.16 1.90 -0.58 -0.58 -2.76 120.64 114.57 3kr4 n GLU 564 Ca -0.03 0.34 0.05 0.00 -0.42 0.00 0.00 57.16 57.10 3kr4 n GLU 564 Cb 0.11 -1.50 0.14 0.00 -0.57 0.00 0.00 31.44 29.62 3kr4 n GLU 564 CO 0.00 0.00 0.00 1.19 -0.48 0.00 0.00 177.13 177.84 3kr4 n PHE 565 N -1.45 0.42 -3.96 -0.32 3.01 -0.07 -4.83 117.46 110.26 3kr4 n PHE 565 Ca 0.02 -0.46 -0.30 0.00 1.01 0.00 0.00 57.45 57.72 3kr4 n PHE 565 Cb 0.08 -0.03 -0.16 0.00 -0.01 0.00 0.00 39.48 39.37 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 -0.99 1.54 -0.10 -4.37 1.01 -1.11 -3.90 120.40 112.47 3kr4 s VAL 566 Ca 0.22 -1.10 -0.13 0.00 0.00 0.00 0.00 61.98 60.97 3kr4 s VAL 566 Cb 0.12 -1.73 -0.27 0.00 0.00 0.00 0.00 36.38 34.50 3kr4 s VAL 566 CO 0.15 0.01 0.51 1.56 0.00 0.00 0.00 175.10 177.33 3kr4 h GLN 567 N 7.97 0.27 -0.15 2.72 1.08 -1.88 -3.45 115.11 121.67 3kr4 h GLN 567 Ca -0.22 -0.45 -0.22 0.00 -1.45 0.00 0.00 58.65 56.31 3kr4 h GLN 567 Cb 1.08 0.17 -0.20 0.00 -0.05 0.00 0.00 27.48 28.48 3kr4 h GLN 567 CO 0.43 1.22 -0.49 -1.71 -0.95 0.00 0.00 178.83 177.33 3kr4 n ASN 568 N -3.78 -1.00 -4.00 1.46 5.15 -1.26 -5.12 115.26 106.72 3kr4 n ASN 568 Ca -0.27 -2.34 -0.14 0.00 -0.60 0.00 0.00 54.58 51.23 3kr4 n ASN 568 Cb 0.96 0.56 -0.13 0.00 -0.53 0.00 0.00 39.78 40.64 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 -0.62 0.44 0.12 -0.44 2.01 -1.26 -5.12 115.64 110.78 3kr4 s THR 569 Ca 0.18 -0.61 -0.32 0.00 0.31 0.00 0.00 61.69 61.24 3kr4 s THR 569 Cb 0.42 -0.45 -0.12 0.00 0.01 0.00 0.00 72.50 72.36 3kr4 s THR 569 CO -0.09 -0.12 1.75 0.00 -0.69 0.00 0.00 174.62 175.47 3kr4 n ALA 570 N 2.26 1.93 -2.96 7.40 0.00 -1.25 -4.90 120.51 122.99 3kr4 n ALA 570 Ca -0.17 0.36 -0.11 0.00 0.00 0.00 0.00 53.44 53.52 3kr4 n ALA 570 Cb 0.57 -2.50 -0.12 0.00 0.00 0.00 0.00 19.45 17.39 3kr4 n ALA 570 CO 0.00 0.00 0.00 -0.46 0.00 0.00 0.00 177.50 177.04 3kr4 s TRP 571 N 2.09 0.10 0.04 0.00 -0.00 -1.26 -0.96 118.94 118.96 3kr4 s TRP 571 Ca 0.81 -0.21 -0.05 0.00 -0.00 0.00 0.00 56.10 56.64 3kr4 s TRP 571 Cb -0.57 -0.08 -0.01 0.00 -0.00 0.00 0.00 33.47 32.81 3kr4 s TRP 571 CO 0.38 -0.12 0.09 0.00 -0.00 0.00 0.00 176.95 177.30 3kr4 s ALA 572 N -0.79 -0.03 -0.04 5.86 0.00 -0.57 -1.22 121.76 124.97 3kr4 s ALA 572 Ca -0.09 -0.62 -0.01 0.00 0.00 0.00 0.00 51.96 51.24 3kr4 s ALA 572 Cb -0.05 0.27 0.03 0.00 0.00 0.00 0.00 23.12 23.37 3kr4 s ALA 572 CO -0.00 -0.34 0.02 -1.58 0.00 0.00 0.00 175.76 173.86 3kr4 s HIS 573 N -2.85 0.27 -0.28 0.00 2.46 0.99 -1.58 115.29 114.29 3kr4 s HIS 573 Ca -0.03 0.07 -0.03 0.00 0.47 0.00 0.00 55.06 55.54 3kr4 s HIS 573 Cb 0.00 -0.50 0.03 0.00 -0.13 0.00 0.00 32.58 31.98 3kr4 s HIS 573 CO -0.06 -0.19 0.00 0.42 -2.47 0.00 0.00 174.74 172.45 3kr4 s ILE 574 N 1.63 3.25 -0.38 0.89 1.01 -0.19 -0.72 121.20 126.70 3kr4 s ILE 574 Ca -0.01 -1.03 -0.17 0.00 0.00 0.00 0.00 60.65 59.43 3kr4 s ILE 574 Cb -0.13 -2.73 0.00 0.00 0.01 0.00 0.00 42.46 39.62 3kr4 s ILE 574 CO -0.03 0.06 0.47 -0.62 0.00 0.00 0.00 174.94 174.82 3kr4 s ASP 575 N 1.36 6.25 -0.16 3.58 -1.08 -0.49 -1.65 116.67 124.48 3kr4 s ASP 575 Ca -0.01 -0.27 0.16 0.00 -0.52 0.00 0.00 52.55 51.91 3kr4 s ASP 575 Cb -0.18 -2.24 0.52 0.00 -1.46 0.00 0.00 42.92 39.56 3kr4 s ASP 575 CO -0.01 -0.50 1.42 2.30 0.52 0.00 0.00 175.17 178.89 3kr4 n ILE 576 N 5.43 2.18 -0.35 4.11 -5.35 -0.03 -2.67 119.36 122.68 3kr4 n ILE 576 Ca -0.06 -1.77 0.08 0.00 -0.27 0.00 0.00 62.75 60.72 3kr4 n ILE 576 Cb 0.48 -0.18 0.25 0.00 -1.74 0.00 0.00 39.64 38.45 3kr4 n ILE 576 CO 0.00 0.00 0.00 0.00 -1.76 0.00 0.00 176.55 174.79 3kr4 h ALA 577 N 1.92 1.49 0.00 -1.28 0.00 -1.84 -0.82 119.26 118.74 3kr4 h ALA 577 Ca 0.00 0.04 -0.06 0.00 0.00 0.00 0.00 54.91 54.89 3kr4 h ALA 577 Cb 1.40 -0.16 -0.01 0.00 0.00 0.00 0.00 17.79 19.02 3kr4 h ALA 577 CO 0.21 0.12 -0.39 0.78 0.00 0.00 0.00 179.25 179.98 3kr4 h GLY 578 N 0.89 0.00 0.00 0.00 0.00 -1.82 -3.39 103.07 98.74 3kr4 h GLY 578 Ca 0.50 0.00 -0.10 0.00 0.00 0.00 0.00 47.33 47.73 3kr4 h GLY 578 CO -0.30 0.00 -1.89 1.55 0.00 0.00 0.00 176.54 175.90 3kr4 n VAL 579 N -3.12 0.38 -0.08 4.60 3.14 -0.79 -4.18 118.33 118.28 3kr4 n VAL 579 Ca 0.02 -0.49 -0.07 0.00 -2.96 0.00 0.00 64.34 60.84 3kr4 n VAL 579 Cb 0.64 -0.13 0.10 0.00 -1.06 0.00 0.00 33.84 33.39 3kr4 n VAL 579 CO 0.00 0.00 0.00 -1.28 -6.46 0.00 0.00 176.83 169.09 3kr4 h SER 580 N 0.00 0.77 -3.30 6.55 0.87 -1.38 -3.42 113.55 113.63 3kr4 h SER 580 Ca -0.15 -0.27 -0.63 0.00 -1.23 0.00 0.00 61.79 59.51 3kr4 h SER 580 Cb 1.20 -0.21 -0.20 0.00 -0.44 0.00 0.00 62.40 62.75 3kr4 h SER 580 CO 0.01 0.97 -0.64 0.86 -0.53 0.00 0.00 176.83 177.50 3kr4 s TRP 581 N -4.62 3.09 -0.86 2.24 -0.11 -1.26 -1.02 118.94 116.40 3kr4 s TRP 581 Ca -0.09 -0.19 -0.22 0.00 1.22 0.00 0.00 56.10 56.81 3kr4 s TRP 581 Cb 0.13 -2.00 0.07 0.00 -1.50 0.00 0.00 33.47 30.18 3kr4 s TRP 581 CO 0.83 0.01 1.21 1.21 -4.62 0.00 0.00 176.95 175.60 3kr4 s ASN 582 N 0.38 6.40 0.34 5.86 3.84 -0.05 -4.89 114.94 126.83 3kr4 s ASN 582 Ca -0.02 -1.35 0.02 0.00 0.21 0.00 0.00 52.86 51.72 3kr4 s ASN 582 Cb -0.14 -2.48 0.62 0.00 -0.55 0.00 0.00 41.25 38.70 3kr4 s ASN 582 CO 0.02 -1.42 1.99 -0.26 -2.79 0.00 0.00 177.10 174.64 3kr4 h PHE 583 N 9.50 0.79 -0.16 0.43 -1.00 -1.97 0.18 116.94 124.71 3kr4 h PHE 583 Ca -0.01 0.01 -0.07 0.00 2.81 0.00 0.00 57.97 60.71 3kr4 h PHE 583 Cb 1.03 -0.26 -0.00 0.00 3.61 0.00 0.00 35.95 40.33 3kr4 h PHE 583 CO 1.15 0.52 -0.17 -0.22 -1.61 0.00 0.00 178.31 177.98 3kr4 h LYS 584 N 0.83 0.40 -0.01 1.51 3.64 -1.95 -3.13 116.57 117.87 3kr4 h LYS 584 Ca 0.22 -0.22 0.00 0.00 -1.27 0.00 0.00 60.65 59.39 3kr4 h LYS 584 Cb -0.05 0.01 0.00 0.00 -0.41 0.00 0.00 32.23 31.78 3kr4 h LYS 584 CO -0.04 0.78 -0.23 0.00 -2.27 0.00 0.00 179.45 177.68 3kr4 n ALA 585 N -2.43 3.01 -3.46 5.00 0.00 -1.09 -4.94 120.51 116.60 3kr4 n ALA 585 Ca -0.06 -0.35 -0.20 0.00 0.00 0.00 0.00 53.44 52.83 3kr4 n ALA 585 Cb 0.38 -1.20 0.08 0.00 0.00 0.00 0.00 19.45 18.71 3kr4 n ALA 585 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.50 178.04 3kr4 n ARG 586 N -0.85 -7.02 -3.75 0.00 1.74 0.60 -4.99 116.66 102.38 3kr4 n ARG 586 Ca 0.12 0.77 -0.10 0.00 -0.77 0.00 0.00 57.85 57.87 3kr4 n ARG 586 Cb 0.33 -5.60 -0.04 0.00 -1.02 0.00 0.00 32.46 26.12 3kr4 n ARG 586 CO 0.00 0.00 0.00 -1.59 -1.52 0.00 0.00 177.63 174.52 3kr4 s LYS 587 N -5.96 1.37 0.85 5.56 -2.85 -1.07 -5.02 119.74 112.62 3kr4 s LYS 587 Ca 0.40 -0.88 -0.11 0.00 -1.00 0.00 0.00 55.97 54.38 3kr4 s LYS 587 Cb -0.18 0.51 0.10 0.00 -2.06 0.00 0.00 37.83 36.21 3kr4 s LYS 587 CO 0.67 -0.58 1.09 -2.14 0.10 0.00 0.00 175.35 174.49 3kr4 s PRO 588 N -3.88 1.62 -0.01 1.78 0.02 -1.26 -0.87 135.00 132.41 3kr4 s PRO 588 Ca 0.10 0.82 0.19 0.00 0.02 0.00 0.00 61.00 62.13 3kr4 s PRO 588 Cb -0.01 -1.85 -0.25 0.00 0.02 0.00 0.00 34.50 32.41 3kr4 s PRO 588 CO -0.03 -1.99 0.64 1.63 -0.33 0.00 0.00 177.00 176.93 3kr4 n LYS 589 N -3.71 0.62 -2.76 5.54 5.02 -0.19 -4.67 118.16 118.02 3kr4 n LYS 589 Ca 0.07 -0.08 -0.17 0.00 -2.02 0.00 0.00 58.31 56.11 3kr4 n LYS 589 Cb 0.55 -1.44 0.02 0.00 -0.02 0.00 0.00 35.03 34.15 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 1.42 -0.27 3.76 0.72 0.00 -1.26 -4.92 105.19 104.64 3kr4 n GLY 590 Ca 0.00 -0.09 -0.41 0.00 0.00 0.00 0.00 46.02 45.52 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 -3.00 2.86 0.00 1.61 5.36 -1.26 -3.33 117.98 120.21 3kr4 s PHE 591 Ca 0.20 1.07 0.00 0.00 -0.96 0.00 0.00 56.93 57.24 3kr4 s PHE 591 Cb -0.09 -3.90 0.00 0.00 -0.34 0.00 0.00 43.02 38.69 3kr4 s PHE 591 CO 0.25 -2.81 0.00 0.41 -1.46 0.00 0.00 175.22 171.60 3kr4 n GLY 592 N 1.51 2.09 0.47 13.12 0.00 -1.26 -4.71 105.19 116.40 3kr4 n GLY 592 Ca 0.04 0.00 -0.18 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 0.10 -0.63 1.61 2.07 -1.76 -0.00 116.25 117.63 3kr4 h VAL 593 Ca 0.00 0.00 -0.09 0.00 0.82 0.00 0.00 66.70 67.43 3kr4 h VAL 593 Cb 0.00 0.10 -0.02 0.00 -1.52 0.00 0.00 31.29 29.84 3kr4 h VAL 593 CO 0.00 0.00 0.05 0.03 0.02 0.00 0.00 177.57 177.67 3kr4 h ARG 594 N -0.98 1.08 0.01 1.57 3.08 -1.90 -1.20 114.38 116.04 3kr4 h ARG 594 Ca -0.06 -0.31 0.03 0.00 0.07 0.00 0.00 59.98 59.70 3kr4 h ARG 594 Cb 0.84 -0.11 -0.04 0.00 0.08 0.00 0.00 29.97 30.73 3kr4 h ARG 594 CO -0.01 1.01 -0.20 1.25 -1.07 0.00 0.00 179.97 180.95 3kr4 h LEU 595 N 1.00 -0.60 -0.84 3.04 5.85 -1.82 0.15 115.31 122.10 3kr4 h LEU 595 Ca 0.19 0.08 -0.12 0.00 0.84 0.00 0.00 57.88 58.87 3kr4 h LEU 595 Cb 0.49 0.25 -0.01 0.00 0.37 0.00 0.00 40.66 41.76 3kr4 h LEU 595 CO 0.02 -0.27 -0.44 -0.07 -0.34 0.00 0.00 178.44 177.34 3kr4 h LEU 596 N -0.33 0.33 -0.11 2.25 3.38 -0.88 -1.47 115.31 118.47 3kr4 h LEU 596 Ca 0.06 -0.15 -0.02 0.00 0.09 0.00 0.00 57.88 57.86 3kr4 h LEU 596 Cb 0.41 -0.09 -0.00 0.00 0.09 0.00 0.00 40.66 41.06 3kr4 h LEU 596 CO -0.18 0.73 -0.02 0.74 0.09 0.00 0.00 178.44 179.80 3kr4 h THR 597 N 0.26 1.28 -0.98 0.22 2.02 -1.04 -1.73 112.91 112.93 3kr4 h THR 597 Ca 0.02 -0.92 0.10 0.00 0.77 0.00 0.00 66.41 66.38 3kr4 h THR 597 Cb 0.88 1.66 -0.07 0.00 -1.74 0.00 0.00 68.15 68.88 3kr4 h THR 597 CO 0.07 0.26 0.63 -0.33 0.37 0.00 0.00 175.52 176.52 3kr4 h GLU 598 N -0.09 1.00 -0.10 6.66 4.39 -0.54 0.15 114.58 126.05 3kr4 h GLU 598 Ca 0.03 -0.06 0.03 0.00 0.34 0.00 0.00 59.36 59.70 3kr4 h GLU 598 Cb 0.42 -0.23 -0.03 0.00 -0.10 0.00 0.00 28.75 28.81 3kr4 h GLU 598 CO 0.01 0.66 -0.08 0.35 -1.16 0.00 0.00 179.01 178.80 3kr4 h PHE 599 N 1.03 -0.18 -0.10 4.33 3.57 -1.08 0.14 116.94 124.65 3kr4 h PHE 599 Ca 0.46 0.01 -0.01 0.00 3.53 0.00 0.00 57.97 61.97 3kr4 h PHE 599 Cb 0.37 0.10 -0.00 0.00 2.79 0.00 0.00 35.95 39.20 3kr4 h PHE 599 CO -0.00 -0.12 0.04 0.28 -2.23 0.00 0.00 178.31 176.28 3kr4 h VAL 600 N -0.09 1.14 -0.47 1.41 2.07 -0.83 -2.95 116.25 116.54 3kr4 h VAL 600 Ca 0.06 -0.42 -0.03 0.00 0.82 0.00 0.00 66.70 67.13 3kr4 h VAL 600 Cb 0.18 1.23 -0.02 0.00 -1.52 0.00 0.00 31.29 31.16 3kr4 h VAL 600 CO -0.15 0.13 0.16 -0.07 0.02 0.00 0.00 177.57 177.66 3kr4 h LEU 601 N 0.02 0.66 -1.46 2.57 4.07 -0.56 -2.81 115.31 117.80 3kr4 h LEU 601 Ca 0.04 -0.19 0.05 0.00 0.08 0.00 0.00 57.88 57.86 3kr4 h LEU 601 Cb 0.16 -0.17 -0.04 0.00 1.08 0.00 0.00 40.66 41.69 3kr4 h LEU 601 CO -0.00 0.67 0.42 0.78 -1.08 0.00 0.00 178.44 179.23 3kr4 h ASN 602 N 0.62 0.59 0.00 -0.43 2.35 -0.73 -3.51 115.58 114.47 3kr4 h ASN 602 Ca 0.15 -0.00 0.00 0.00 -0.55 0.00 0.00 56.30 55.90 3kr4 h ASN 602 Cb 0.23 -0.13 0.00 0.00 0.05 0.00 0.00 38.32 38.47 3kr4 h ASN 602 CO -0.01 0.40 0.00 0.47 -1.65 0.00 0.00 177.43 176.64