#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 4.51 -0.27 1.43 8.01 -1.26 -4.91 118.70 126.22 3kr4 s GLU 87 Ca 0.00 1.67 -0.26 0.00 0.01 0.00 0.00 54.97 56.39 3kr4 s GLU 87 Cb 0.00 -3.35 0.00 0.00 -4.31 0.00 0.00 34.13 26.48 3kr4 s GLU 87 CO 0.00 -0.10 0.93 0.08 0.01 0.00 0.00 175.26 176.17 3kr4 s VAL 88 N 0.63 4.72 0.52 2.63 1.01 -1.26 -5.02 120.40 123.64 3kr4 s VAL 88 Ca 0.54 1.65 -0.21 0.00 0.00 0.00 0.00 61.98 63.96 3kr4 s VAL 88 Cb -0.28 -4.23 -0.06 0.00 0.00 0.00 0.00 36.38 31.81 3kr4 s VAL 88 CO 0.31 -0.21 1.18 -2.16 0.00 0.00 0.00 175.10 174.22 3kr4 s PRO 89 N 3.12 3.41 0.11 2.72 0.04 -1.26 -4.96 135.00 138.18 3kr4 s PRO 89 Ca 0.39 1.78 0.08 0.00 0.04 0.00 0.00 61.00 63.29 3kr4 s PRO 89 Cb -0.14 -2.17 -0.04 0.00 0.04 0.00 0.00 34.50 32.19 3kr4 s PRO 89 CO 0.09 -0.84 -0.20 -0.65 0.04 0.00 0.00 177.00 175.44 3kr4 s GLN 90 N -3.03 1.13 -0.19 4.56 -0.21 -1.26 -5.03 119.66 115.63 3kr4 s GLN 90 Ca 0.70 -1.20 -0.08 0.00 0.02 0.00 0.00 55.36 54.80 3kr4 s GLN 90 Cb -0.29 -1.33 -0.21 0.00 1.00 0.00 0.00 33.01 32.18 3kr4 s GLN 90 CO 0.33 0.30 0.10 0.28 -2.12 0.00 0.00 175.29 174.18 3kr4 n VAL 91 N 0.93 1.63 -4.36 1.09 0.31 -1.26 -4.95 118.33 111.72 3kr4 n VAL 91 Ca -0.18 -0.49 -0.19 0.00 -0.01 0.00 0.00 64.34 63.47 3kr4 n VAL 91 Cb 0.54 -1.73 -0.10 0.00 -0.91 0.00 0.00 33.84 31.64 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 -2.51 1.70 -0.39 2.52 -7.23 -1.26 -5.03 120.40 108.20 3kr4 s VAL 92 Ca -0.29 -2.19 0.22 0.00 -1.81 0.00 0.00 61.98 57.91 3kr4 s VAL 92 Cb 0.08 -2.13 0.23 0.00 0.56 0.00 0.00 36.38 35.12 3kr4 s VAL 92 CO 0.66 -0.53 1.67 -1.54 -0.31 0.00 0.00 175.10 175.05 3kr4 n SER 93 N -0.42 0.60 -0.02 4.85 3.41 -1.26 -1.51 113.62 119.26 3kr4 n SER 93 Ca -0.07 0.70 0.13 0.00 -0.26 0.00 0.00 58.87 59.36 3kr4 n SER 93 Cb 0.61 -0.81 0.44 0.00 -0.26 0.00 0.00 64.21 64.19 3kr4 n SER 93 CO 0.00 0.00 0.00 0.18 -0.16 0.00 0.00 175.04 175.06 3kr4 n LEU 94 N -2.22 0.32 -4.72 1.04 4.77 -1.26 -4.84 117.00 110.10 3kr4 n LEU 94 Ca 0.01 0.18 -0.42 0.00 -0.03 0.00 0.00 56.01 55.75 3kr4 n LEU 94 Cb 0.15 -0.33 -0.03 0.00 -2.33 0.00 0.00 43.42 40.88 3kr4 n LEU 94 CO 0.15 0.08 1.18 -1.81 -1.33 0.00 0.00 177.39 175.66 3kr4 s ASP 95 N -2.91 6.64 0.47 -1.43 1.01 -0.57 -4.96 116.67 114.91 3kr4 s ASP 95 Ca 0.15 2.57 -0.24 0.00 0.71 0.00 0.00 52.55 55.74 3kr4 s ASP 95 Cb 0.18 -2.60 -0.07 0.00 1.01 0.00 0.00 42.92 41.44 3kr4 s ASP 95 CO 0.60 -0.78 1.35 -2.84 0.21 0.00 0.00 175.17 173.71 3kr4 s PRO 96 N 0.91 3.61 0.00 8.23 0.02 -1.26 -4.97 135.00 141.54 3kr4 s PRO 96 Ca 0.67 2.23 0.09 0.00 0.02 0.00 0.00 61.00 64.02 3kr4 s PRO 96 Cb -0.42 -2.54 0.16 0.00 0.02 0.00 0.00 34.50 31.71 3kr4 s PRO 96 CO 0.33 -0.81 1.00 0.25 -0.33 0.00 0.00 177.00 177.43 3kr4 n THR 97 N -0.38 0.50 -3.70 0.99 -2.24 -1.26 -4.85 114.28 103.34 3kr4 n THR 97 Ca 0.06 -0.75 -0.09 0.00 -2.27 0.00 0.00 64.05 61.00 3kr4 n THR 97 Cb 0.44 0.85 -0.03 0.00 -2.10 0.00 0.00 70.33 69.49 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 -0.88 -0.35 -0.19 3.42 1.04 -1.26 -4.72 113.70 110.77 3kr4 s SER 98 Ca 0.15 -0.41 -0.24 0.00 0.48 0.00 0.00 55.95 55.93 3kr4 s SER 98 Cb 0.09 0.65 -0.02 0.00 0.10 0.00 0.00 66.02 66.84 3kr4 s SER 98 CO 0.12 -1.15 0.78 -0.63 0.98 0.00 0.00 173.24 173.33 3kr4 s ILE 99 N -3.86 4.91 0.16 -1.02 1.01 -1.26 -4.88 121.20 116.26 3kr4 s ILE 99 Ca 0.08 1.50 -0.32 0.00 0.00 0.00 0.00 60.65 61.92 3kr4 s ILE 99 Cb -0.03 -4.08 -0.10 0.00 0.01 0.00 0.00 42.46 38.26 3kr4 s ILE 99 CO -0.01 0.03 1.58 -2.16 0.00 0.00 0.00 174.94 174.37 3kr4 s PRO 100 N 2.20 4.21 -0.06 2.79 0.04 -1.26 -5.00 135.00 137.92 3kr4 s PRO 100 Ca 0.35 2.36 0.02 0.00 0.04 0.00 0.00 61.00 63.78 3kr4 s PRO 100 Cb -0.16 -3.18 0.01 0.00 0.04 0.00 0.00 34.50 31.21 3kr4 s PRO 100 CO 0.11 -0.62 -0.12 0.42 0.04 0.00 0.00 177.00 176.83 3kr4 s ILE 101 N 1.24 1.14 -0.34 0.56 1.01 -1.26 -4.97 121.20 118.58 3kr4 s ILE 101 Ca 0.70 -0.48 -0.14 0.00 0.00 0.00 0.00 60.65 60.73 3kr4 s ILE 101 Cb -0.44 -1.04 -0.02 0.00 0.01 0.00 0.00 42.46 40.98 3kr4 s ILE 101 CO 0.31 0.35 0.30 -0.70 0.00 0.00 0.00 174.94 175.20 3kr4 s GLU 102 N 0.63 3.53 -0.16 2.79 -6.30 -1.26 -4.97 118.70 112.95 3kr4 s GLU 102 Ca -0.14 -0.53 -0.13 0.00 -2.50 0.00 0.00 54.97 51.67 3kr4 s GLU 102 Cb -0.15 -3.81 -0.08 0.00 0.00 0.00 0.00 34.13 30.09 3kr4 s GLU 102 CO 0.04 -0.48 -0.04 1.88 0.02 0.00 0.00 175.26 176.67 3kr4 h TYR 103 N 8.48 0.00 -3.61 5.30 -1.99 -2.03 -3.45 116.97 119.68 3kr4 h TYR 103 Ca -0.31 0.00 -0.60 0.00 2.00 0.00 0.00 58.73 59.83 3kr4 h TYR 103 Cb 1.15 0.00 -0.10 0.00 2.00 0.00 0.00 36.73 39.78 3kr4 h TYR 103 CO 0.68 0.47 0.60 1.21 -0.00 0.00 0.00 178.16 181.12 3kr4 s ASN 104 N -6.07 6.57 0.34 3.88 2.47 -1.26 -5.00 114.94 115.86 3kr4 s ASN 104 Ca -0.19 0.30 0.07 0.00 0.42 0.00 0.00 52.86 53.46 3kr4 s ASN 104 Cb 0.03 -2.46 -0.02 0.00 -1.45 0.00 0.00 41.25 37.35 3kr4 s ASN 104 CO 0.33 -0.99 0.33 0.42 -3.72 0.00 0.00 177.10 173.47 3kr4 s THR 105 N 3.69 3.61 0.52 -5.21 -4.23 -1.26 -4.99 115.64 107.78 3kr4 s THR 105 Ca 0.38 -1.29 0.22 0.00 -1.18 0.00 0.00 61.69 59.82 3kr4 s THR 105 Cb -0.11 -3.22 0.29 0.00 1.34 0.00 0.00 72.50 70.80 3kr4 s THR 105 CO 0.24 -0.16 2.16 -0.65 -0.54 0.00 0.00 174.62 175.66 3kr4 h PRO 106 N 1.16 0.00 -0.96 3.99 0.11 -1.99 -1.33 132.00 132.98 3kr4 h PRO 106 Ca -0.45 0.00 0.08 0.00 0.11 0.00 0.00 66.00 65.74 3kr4 h PRO 106 Cb 1.25 0.00 -0.07 0.00 0.11 0.00 0.00 31.00 32.29 3kr4 h PRO 106 CO 0.57 0.04 0.60 0.82 -0.21 0.00 0.00 178.00 179.83 3kr4 h ILE 107 N 0.00 1.02 0.00 4.15 1.08 -1.94 -1.37 117.51 120.45 3kr4 h ILE 107 Ca -0.00 -0.36 -0.01 0.00 -0.39 0.00 0.00 64.86 64.10 3kr4 h ILE 107 Cb 0.09 -0.12 -0.00 0.00 -3.07 0.00 0.00 36.82 33.71 3kr4 h ILE 107 CO 0.01 0.19 -0.03 0.45 -0.69 0.00 0.00 178.15 178.08 3kr4 h HIS 108 N 1.05 0.00 -0.00 1.37 3.86 -1.62 -1.95 115.15 117.86 3kr4 h HIS 108 Ca 0.43 0.00 0.00 0.00 -1.16 0.00 0.00 60.37 59.64 3kr4 h HIS 108 Cb 0.26 0.00 0.00 0.00 1.06 0.00 0.00 27.41 28.73 3kr4 h HIS 108 CO -0.01 0.03 -0.02 -0.25 0.86 0.00 0.00 177.93 178.54 3kr4 n ASP 109 N -3.78 0.02 -4.63 2.45 8.00 -0.52 -4.78 116.55 113.31 3kr4 n ASP 109 Ca -0.03 0.37 -0.43 0.00 0.71 0.00 0.00 54.79 55.42 3kr4 n ASP 109 Cb 0.12 -0.44 -0.02 0.00 -0.02 0.00 0.00 41.12 40.76 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 -2.93 4.33 -0.08 0.53 1.01 -0.74 -4.81 121.20 118.52 3kr4 s ILE 110 Ca 0.16 1.50 -0.30 0.00 0.00 0.00 0.00 60.65 62.02 3kr4 s ILE 110 Cb 0.19 -4.36 -0.03 0.00 0.01 0.00 0.00 42.46 38.27 3kr4 s ILE 110 CO 0.52 -0.57 1.19 -0.54 0.00 0.00 0.00 174.94 175.55 3kr4 s LYS 111 N 3.96 4.34 -0.10 2.79 1.02 0.02 -4.86 119.74 126.91 3kr4 s LYS 111 Ca 0.50 1.64 0.01 0.00 0.02 0.00 0.00 55.97 58.14 3kr4 s LYS 111 Cb -0.13 -3.58 -0.02 0.00 -0.52 0.00 0.00 37.83 33.58 3kr4 s LYS 111 CO 0.21 -0.47 -0.13 0.08 -0.92 0.00 0.00 175.35 174.12 3kr4 s VAL 112 N 2.38 3.14 -0.04 3.17 1.01 -1.26 -0.21 120.40 128.59 3kr4 s VAL 112 Ca 0.55 -0.66 0.02 0.00 0.00 0.00 0.00 61.98 61.89 3kr4 s VAL 112 Cb -0.24 -2.29 0.01 0.00 0.00 0.00 0.00 36.38 33.87 3kr4 s VAL 112 CO 0.20 0.55 -0.06 -1.10 0.00 0.00 0.00 175.10 174.69 3kr4 s GLN 113 N -0.09 0.91 -0.17 2.72 -1.52 -0.14 -4.98 119.66 116.39 3kr4 s GLN 113 Ca -0.02 -0.19 -0.02 0.00 -1.95 0.00 0.00 55.36 53.18 3kr4 s GLN 113 Cb -0.14 -0.86 -0.02 0.00 -0.22 0.00 0.00 33.01 31.77 3kr4 s GLN 113 CO 0.04 -0.00 -0.07 0.08 -0.25 0.00 0.00 175.29 175.08 3kr4 s VAL 114 N 0.61 3.45 0.10 1.09 1.01 -1.26 -0.51 120.40 124.89 3kr4 s VAL 114 Ca -0.09 -0.50 0.09 0.00 0.00 0.00 0.00 61.98 61.48 3kr4 s VAL 114 Cb -0.12 -2.51 -0.04 0.00 0.00 0.00 0.00 36.38 33.72 3kr4 s VAL 114 CO 0.01 0.48 -0.23 -0.31 0.00 0.00 0.00 175.10 175.05 3kr4 s TYR 115 N 0.68 2.00 0.12 5.22 1.51 0.94 -4.96 117.35 122.86 3kr4 s TYR 115 Ca -0.04 -0.40 -0.30 0.00 -1.01 0.00 0.00 57.07 55.32 3kr4 s TYR 115 Cb -0.15 -1.11 -0.06 0.00 -0.11 0.00 0.00 41.96 40.53 3kr4 s TYR 115 CO 0.02 0.23 1.04 0.34 -1.11 0.00 0.00 175.55 176.08 3kr4 s ASP 116 N -1.84 7.36 0.40 2.29 2.15 -1.26 -1.97 116.67 123.79 3kr4 s ASP 116 Ca 0.09 1.92 0.19 0.00 0.43 0.00 0.00 52.55 55.18 3kr4 s ASP 116 Cb -0.10 -2.59 0.83 0.00 -0.30 0.00 0.00 42.92 40.76 3kr4 s ASP 116 CO 0.04 -0.18 1.81 -0.29 -0.17 0.00 0.00 175.17 176.38 3kr4 h ILE 117 N 4.03 0.88 0.00 4.11 2.10 -1.76 -2.82 117.51 124.06 3kr4 h ILE 117 Ca -0.43 -1.30 -0.03 0.00 1.08 0.00 0.00 64.86 64.18 3kr4 h ILE 117 Cb 1.21 1.78 -0.00 0.00 -1.09 0.00 0.00 36.82 38.72 3kr4 h ILE 117 CO 0.73 0.32 -0.13 0.11 -1.08 0.00 0.00 178.15 178.11 3kr4 h LYS 118 N 0.00 0.00 0.00 2.19 1.57 -1.92 0.31 116.57 118.72 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 0.76 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.07 3kr4 h LYS 118 CO 0.04 0.13 0.00 0.41 -0.57 0.00 0.00 179.45 179.46 3kr4 n GLY 119 N -0.63 -0.90 0.00 3.86 0.00 -1.06 -5.01 105.19 101.45 3kr4 n GLY 119 Ca -0.02 -0.08 0.00 0.00 0.00 0.00 0.00 46.02 45.92 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 0.23 -2.57 3.64 -0.02 0.00 0.10 -4.97 105.19 101.59 3kr4 n GLY 120 Ca 0.08 -1.44 -0.35 0.00 0.00 0.00 0.00 46.02 44.31 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 0.23 6.69 -0.65 0.00 0.01 -1.26 0.14 114.94 120.11 3kr4 s ASN 122 Ca 0.04 0.83 0.04 0.00 -0.71 0.00 0.00 52.86 53.05 3kr4 s ASN 122 Cb -0.12 -2.32 0.35 0.00 0.41 0.00 0.00 41.25 39.57 3kr4 s ASN 122 CO 0.01 -0.11 1.13 0.52 -1.51 0.00 0.00 177.10 177.14 3kr4 n VAL 123 N 4.11 3.52 1.00 1.60 0.31 -1.26 -4.88 118.33 122.73 3kr4 n VAL 123 Ca -0.05 -5.56 0.12 0.00 -0.01 0.00 0.00 64.34 58.85 3kr4 n VAL 123 Cb 0.51 -1.41 0.28 0.00 -0.91 0.00 0.00 33.84 32.31 3kr4 n VAL 123 CO 0.00 0.00 0.00 -0.62 -1.32 0.00 0.00 176.83 174.89 3kr4 n GLU 124 N -0.25 0.01 -3.55 5.55 1.02 -1.26 -4.91 120.64 117.25 3kr4 n GLU 124 Ca 0.35 -0.00 -0.06 0.00 -0.02 0.00 0.00 57.16 57.42 3kr4 n GLU 124 Cb 0.39 -1.50 -0.02 0.00 -0.02 0.00 0.00 31.44 30.29 3kr4 n GLU 124 CO 0.00 0.00 0.00 -2.00 1.18 0.00 0.00 177.13 176.31 3kr4 s GLU 125 N -2.99 0.58 3.73 3.49 2.12 -1.26 -4.90 118.70 119.47 3kr4 s GLU 125 Ca 0.11 -0.22 0.00 0.00 0.36 0.00 0.00 54.97 55.22 3kr4 s GLU 125 Cb 0.18 0.26 0.00 0.00 0.26 0.00 0.00 34.13 34.83 3kr4 s GLU 125 CO 0.68 -0.26 0.00 0.41 -0.54 0.00 0.00 175.26 175.56 3kr4 n GLY 126 N -0.19 2.87 3.15 -1.50 0.00 -1.26 -4.63 105.19 103.63 3kr4 n GLY 126 Ca -0.04 -0.10 -0.31 0.00 0.00 0.00 0.00 46.02 45.56 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 -0.23 0.99 2.96 -0.32 -2.67 118.68 121.38 3kr4 s LEU 127 Ca 0.00 -0.53 -0.02 0.00 -0.22 0.00 0.00 54.13 53.37 3kr4 s LEU 127 Cb 0.00 -1.30 0.02 0.00 0.50 0.00 0.00 46.19 45.41 3kr4 s LEU 127 CO 0.00 0.08 -0.08 -0.89 -1.32 0.00 0.00 176.35 174.15 3kr4 s THR 128 N 0.71 2.86 -0.19 3.68 2.01 -0.25 -0.11 115.64 124.35 3kr4 s THR 128 Ca -0.11 -0.89 -0.03 0.00 0.31 0.00 0.00 61.69 60.96 3kr4 s THR 128 Cb -0.16 -2.38 -0.02 0.00 0.01 0.00 0.00 72.50 69.95 3kr4 s THR 128 CO 0.02 0.30 -0.05 -0.63 -0.69 0.00 0.00 174.62 173.57 3kr4 s ILE 129 N 1.35 3.51 -0.17 1.82 -1.09 0.44 -0.66 121.20 126.40 3kr4 s ILE 129 Ca 0.02 -0.46 -0.18 0.00 -2.23 0.00 0.00 60.65 57.80 3kr4 s ILE 129 Cb -0.16 -2.57 -0.04 0.00 -1.58 0.00 0.00 42.46 38.12 3kr4 s ILE 129 CO -0.06 0.45 0.47 -0.36 -1.23 0.00 0.00 174.94 174.21 3kr4 s PHE 130 N 1.03 3.42 -0.48 3.97 0.40 -0.23 -0.09 117.98 126.00 3kr4 s PHE 130 Ca 0.01 0.76 -0.22 0.00 -0.60 0.00 0.00 56.93 56.87 3kr4 s PHE 130 Cb -0.15 -2.59 0.03 0.00 0.51 0.00 0.00 43.02 40.83 3kr4 s PHE 130 CO 0.00 0.01 0.78 -0.51 0.70 0.00 0.00 175.22 176.20 3kr4 s LEU 131 N 1.21 4.36 -0.08 -0.37 1.43 -0.00 -1.93 118.68 123.29 3kr4 s LEU 131 Ca 0.23 -0.31 0.04 0.00 -1.03 0.00 0.00 54.13 53.06 3kr4 s LEU 131 Cb -0.15 -2.82 -0.01 0.00 0.03 0.00 0.00 46.19 43.24 3kr4 s LEU 131 CO 0.09 -0.96 -0.23 0.68 0.23 0.00 0.00 176.35 176.16 3kr4 s VAL 132 N 3.27 2.24 0.19 -1.59 -7.23 -1.06 -1.65 120.40 114.58 3kr4 s VAL 132 Ca 0.27 -0.98 0.01 0.00 -1.81 0.00 0.00 61.98 59.46 3kr4 s VAL 132 Cb -0.13 -1.85 0.01 0.00 0.56 0.00 0.00 36.38 34.97 3kr4 s VAL 132 CO 0.20 0.56 0.05 -0.46 -0.31 0.00 0.00 175.10 175.14 3kr4 n ASN 133 N 3.19 2.20 -3.10 4.85 6.94 -1.26 -0.06 115.26 128.01 3kr4 n ASN 133 Ca -0.18 -1.77 -0.12 0.00 -0.02 0.00 0.00 54.58 52.49 3kr4 n ASN 133 Cb 0.52 0.08 -0.04 0.00 -2.36 0.00 0.00 39.78 37.98 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 -2.07 -0.21 0.50 0.53 3.84 -0.42 -4.78 114.94 112.33 3kr4 s ASN 134 Ca 0.04 -1.92 -0.22 0.00 0.21 0.00 0.00 52.86 50.97 3kr4 s ASN 134 Cb -0.00 1.05 -0.08 0.00 -0.55 0.00 0.00 41.25 41.67 3kr4 s ASN 134 CO 0.03 -0.14 1.10 -2.65 -2.79 0.00 0.00 177.10 172.65 3kr4 n PRO 135 N 3.38 1.37 -1.85 0.43 -0.02 -1.26 -2.02 135.00 135.04 3kr4 n PRO 135 Ca 0.19 0.50 -0.05 0.00 -2.02 0.00 0.00 63.50 62.12 3kr4 n PRO 135 Cb 0.52 -2.23 -0.01 0.00 -0.02 0.00 0.00 33.50 31.76 3kr4 n PRO 135 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3kr4 n GLY 136 N 1.08 -0.23 2.56 -1.23 0.00 0.13 -4.87 105.19 102.63 3kr4 n GLY 136 Ca 0.10 0.01 -0.28 0.00 0.00 0.00 0.00 46.02 45.85 3kr4 n GLY 136 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 3kr4 s LYS 137 N -2.82 1.15 2.19 1.61 -2.85 -0.85 -5.10 119.74 113.07 3kr4 s LYS 137 Ca 0.10 -2.09 0.00 0.00 -1.00 0.00 0.00 55.97 52.99 3kr4 s LYS 137 Cb -0.06 -1.92 0.00 0.00 -2.06 0.00 0.00 37.83 33.79 3kr4 s LYS 137 CO 0.13 -1.28 0.00 -0.85 0.10 0.00 0.00 175.35 173.45 3kr4 n GLU 138 N 3.17 0.00 -2.35 1.78 0.28 -1.26 -0.96 120.64 121.30 3kr4 n GLU 138 Ca 0.19 0.00 -0.40 0.00 -0.16 0.00 0.00 57.16 56.79 3kr4 n GLU 138 Cb 0.40 0.00 0.03 0.00 1.43 0.00 0.00 31.44 33.30 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 -1.21 7.33 -4.49 -1.84 3.02 -1.26 -4.57 115.26 112.24 3kr4 n ASN 139 Ca 0.00 -3.75 -0.30 0.00 -0.03 0.00 0.00 54.58 50.50 3kr4 n ASN 139 Cb 0.00 -1.10 0.22 0.00 -0.61 0.00 0.00 39.78 38.29 3kr4 n ASN 139 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3kr4 n GLY 140 N -0.27 -1.70 3.75 7.41 0.00 -0.13 -4.37 105.19 109.88 3kr4 n GLY 140 Ca 0.49 -1.02 -0.31 0.00 0.00 0.00 0.00 46.02 45.19 3kr4 n GLY 140 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 3kr4 s PRO 141 N -4.33 1.93 -0.12 1.61 0.04 -1.26 -1.94 135.00 130.94 3kr4 s PRO 141 Ca 0.67 1.06 -0.26 0.00 0.04 0.00 0.00 61.00 62.50 3kr4 s PRO 141 Cb -0.23 -1.87 -0.02 0.00 0.04 0.00 0.00 34.50 32.42 3kr4 s PRO 141 CO 0.64 -1.84 0.87 0.14 0.04 0.00 0.00 177.00 176.84 3kr4 s VAL 142 N -2.91 4.88 -0.11 -0.36 -7.23 -0.19 -4.59 120.40 109.90 3kr4 s VAL 142 Ca 0.62 1.74 0.01 0.00 -1.81 0.00 0.00 61.98 62.54 3kr4 s VAL 142 Cb -0.17 -4.18 0.02 0.00 0.56 0.00 0.00 36.38 32.60 3kr4 s VAL 142 CO 0.56 0.07 -0.11 -0.54 -0.31 0.00 0.00 175.10 174.77 3kr4 s LYS 143 N 1.79 1.81 0.05 4.82 1.02 -1.26 -4.32 119.74 123.65 3kr4 s LYS 143 Ca 0.42 -0.39 -0.30 0.00 0.02 0.00 0.00 55.97 55.72 3kr4 s LYS 143 Cb -0.18 -1.68 -0.05 0.00 -0.52 0.00 0.00 37.83 35.40 3kr4 s LYS 143 CO 0.16 -0.17 1.04 0.42 -0.92 0.00 0.00 175.35 175.88 3kr4 s ILE 144 N 1.33 4.52 -0.11 2.17 -1.09 -1.26 -4.96 121.20 121.80 3kr4 s ILE 144 Ca -0.01 1.89 0.06 0.00 -2.23 0.00 0.00 60.65 60.36 3kr4 s ILE 144 Cb -0.14 -4.21 -0.24 0.00 -1.58 0.00 0.00 42.46 36.30 3kr4 s ILE 144 CO -0.05 0.19 0.39 -1.54 -1.23 0.00 0.00 174.94 172.70 3kr4 n SER 145 N 3.55 1.29 -4.77 3.58 3.41 -1.26 -5.02 113.62 114.40 3kr4 n SER 145 Ca 0.06 0.23 -0.35 0.00 -0.26 0.00 0.00 58.87 58.55 3kr4 n SER 145 Cb 0.49 -0.22 0.01 0.00 -0.26 0.00 0.00 64.21 64.23 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 -6.37 5.61 0.16 4.04 0.01 -1.26 -5.00 113.70 110.89 3kr4 s SER 146 Ca -0.14 2.24 -0.30 0.00 1.31 0.00 0.00 55.95 59.06 3kr4 s SER 146 Cb 0.07 -2.59 -0.08 0.00 0.21 0.00 0.00 66.02 63.64 3kr4 s SER 146 CO 0.78 -1.30 1.25 -1.59 0.41 0.00 0.00 173.24 172.80 3kr4 s LYS 147 N -3.26 4.43 -0.21 12.44 0.00 -1.26 -4.97 119.74 126.91 3kr4 s LYS 147 Ca 0.73 1.93 0.02 0.00 0.00 0.00 0.00 55.97 58.66 3kr4 s LYS 147 Cb -0.26 -3.24 0.03 0.00 0.00 0.00 0.00 37.83 34.36 3kr4 s LYS 147 CO 0.29 -0.20 -0.17 0.08 0.00 0.00 0.00 175.35 175.35 3kr4 s VAL 148 N 0.28 2.12 -0.44 1.79 1.01 -1.26 0.08 120.40 123.97 3kr4 s VAL 148 Ca 0.56 -1.18 -0.07 0.00 0.00 0.00 0.00 61.98 61.29 3kr4 s VAL 148 Cb -0.34 -2.01 -0.21 0.00 0.00 0.00 0.00 36.38 33.82 3kr4 s VAL 148 CO 0.35 0.34 3.43 0.59 0.00 0.00 0.00 175.10 179.81 3kr4 n ASN 149 N 4.56 6.20 -3.65 3.32 3.02 0.12 -4.65 115.26 124.19 3kr4 n ASN 149 Ca -0.19 -2.53 -0.04 0.00 -0.03 0.00 0.00 54.58 51.80 3kr4 n ASN 149 Cb 0.47 -1.45 -0.06 0.00 -0.61 0.00 0.00 39.78 38.14 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 1.98 -1.04 0.07 6.41 2.15 -1.26 -4.79 116.67 120.19 3kr4 s ASP 150 Ca 0.67 1.54 -0.21 0.00 0.43 0.00 0.00 52.55 54.99 3kr4 s ASP 150 Cb 0.28 1.84 -0.11 0.00 -0.30 0.00 0.00 42.92 44.64 3kr4 s ASP 150 CO -0.02 -0.23 1.56 0.07 -0.17 0.00 0.00 175.17 176.38 3kr4 h LYS 151 N 7.51 0.26 0.28 4.34 2.10 -1.99 -0.43 116.57 128.64 3kr4 h LYS 151 Ca -0.24 -0.06 0.00 0.00 -2.00 0.00 0.00 60.65 58.35 3kr4 h LYS 151 Cb 1.16 -0.03 -0.03 0.00 -0.90 0.00 0.00 32.23 32.43 3kr4 h LYS 151 CO 0.13 0.41 -0.35 1.96 -2.00 0.00 0.00 179.45 179.60 3kr4 h GLN 152 N 0.07 -0.66 -0.58 0.07 1.08 -1.92 0.21 115.11 113.37 3kr4 h GLN 152 Ca 0.05 0.04 0.05 0.00 -1.45 0.00 0.00 58.65 57.35 3kr4 h GLN 152 Cb 0.27 0.15 -0.05 0.00 -0.05 0.00 0.00 27.48 27.80 3kr4 h GLN 152 CO 0.00 -0.44 0.31 0.28 -0.95 0.00 0.00 178.83 178.03 3kr4 h VAL 153 N -0.68 0.95 -0.60 -0.54 2.07 -1.81 -1.45 116.25 114.19 3kr4 h VAL 153 Ca -0.01 -0.20 0.03 0.00 0.82 0.00 0.00 66.70 67.34 3kr4 h VAL 153 Cb 0.64 0.32 -0.04 0.00 -1.52 0.00 0.00 31.29 30.70 3kr4 h VAL 153 CO -0.11 0.11 0.36 0.28 0.02 0.00 0.00 177.57 178.23 3kr4 h SER 154 N 0.58 0.58 0.11 0.57 0.02 -0.56 -0.59 113.55 114.26 3kr4 h SER 154 Ca 0.26 0.01 0.01 0.00 -0.84 0.00 0.00 61.79 61.23 3kr4 h SER 154 Cb 0.16 -0.12 -0.02 0.00 0.14 0.00 0.00 62.40 62.57 3kr4 h SER 154 CO -0.17 0.40 -0.16 -0.33 -1.14 0.00 0.00 176.83 175.43 3kr4 h GLU 155 N 0.70 -0.31 -0.80 3.45 5.08 -0.16 -2.47 114.58 120.07 3kr4 h GLU 155 Ca 0.24 0.02 0.18 0.00 -1.00 0.00 0.00 59.36 58.80 3kr4 h GLU 155 Cb 0.04 0.07 -0.11 0.00 0.50 0.00 0.00 28.75 29.25 3kr4 h GLU 155 CO -0.11 -0.21 0.27 0.35 -1.00 0.00 0.00 179.01 178.32 3kr4 h PHE 156 N -0.32 0.45 -0.25 4.33 3.57 -0.77 -2.58 116.94 121.36 3kr4 h PHE 156 Ca 0.02 0.04 0.00 0.00 3.53 0.00 0.00 57.97 61.56 3kr4 h PHE 156 Cb 0.33 -0.07 0.00 0.00 2.79 0.00 0.00 35.95 38.99 3kr4 h PHE 156 CO -0.16 -0.04 0.00 1.28 -2.23 0.00 0.00 178.31 177.16 3kr4 n LEU 157 N -5.09 2.29 -4.71 0.59 4.77 -0.27 -4.68 117.00 109.89 3kr4 n LEU 157 Ca 0.17 -1.16 -0.38 0.00 -0.03 0.00 0.00 56.01 54.61 3kr4 n LEU 157 Cb 0.52 -0.41 0.05 0.00 -2.33 0.00 0.00 43.42 41.24 3kr4 n LEU 157 CO 0.14 0.39 0.87 0.29 -1.33 0.00 0.00 177.39 177.75 3kr4 n LYS 158 N 0.29 1.47 -0.31 3.23 4.76 -0.98 -4.58 118.16 122.05 3kr4 n LYS 158 Ca 0.10 0.55 0.09 0.00 -2.87 0.00 0.00 58.31 56.18 3kr4 n LYS 158 Cb 0.46 -2.46 0.25 0.00 -1.84 0.00 0.00 35.03 31.44 3kr4 n LYS 158 CO 0.00 0.00 0.00 -0.44 -1.37 0.00 0.00 177.40 175.59 3kr4 h ASP 159 N 1.19 0.53 -0.72 4.39 3.32 -1.91 -0.39 116.42 122.83 3kr4 h ASP 159 Ca -0.50 0.10 0.06 0.00 0.02 0.00 0.00 57.03 56.72 3kr4 h ASP 159 Cb 1.32 0.03 -0.06 0.00 0.22 0.00 0.00 39.33 40.84 3kr4 h ASP 159 CO 0.56 0.18 0.41 -0.33 -1.72 0.00 0.00 179.24 178.34 3kr4 h GLU 160 N 0.60 0.74 0.00 3.56 3.07 -1.95 -0.29 114.58 120.31 3kr4 h GLU 160 Ca 0.50 -0.04 -0.07 0.00 -0.50 0.00 0.00 59.36 59.24 3kr4 h GLU 160 Cb 0.77 -0.17 -0.01 0.00 -0.84 0.00 0.00 28.75 28.50 3kr4 h GLU 160 CO -0.40 0.49 -0.33 -0.91 -1.40 0.00 0.00 179.01 176.46 3kr4 h ASN 161 N 0.76 0.00 0.37 1.42 2.35 -1.37 -3.22 115.58 115.88 3kr4 h ASN 161 Ca 0.32 0.00 0.00 0.00 -0.55 0.00 0.00 56.30 56.07 3kr4 h ASN 161 Cb 0.18 0.00 0.00 0.00 0.05 0.00 0.00 38.32 38.55 3kr4 h ASN 161 CO -0.18 0.33 -0.76 0.23 -1.65 0.00 0.00 177.43 175.40 3kr4 n MET 162 N -3.43 0.08 0.19 0.81 2.81 -0.61 -4.35 117.12 112.62 3kr4 n MET 162 Ca 0.00 0.00 0.03 0.00 -1.81 0.00 0.00 57.70 55.93 3kr4 n MET 162 Cb 0.51 -1.53 0.42 0.00 -0.71 0.00 0.00 33.22 31.91 3kr4 n MET 162 CO 0.00 0.00 0.00 0.93 1.51 0.00 0.00 175.97 178.41 3kr4 h GLU 163 N 0.00 0.04 0.00 0.03 5.08 -1.10 -0.37 114.58 118.25 3kr4 h GLU 163 Ca 0.00 -0.01 0.00 0.00 -1.00 0.00 0.00 59.36 58.35 3kr4 h GLU 163 Cb 0.56 -0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.81 3kr4 h GLU 163 CO 0.00 0.30 0.00 0.36 -1.00 0.00 0.00 179.01 178.67 3kr4 n LYS 164 N -4.21 0.16 -4.11 2.33 2.85 -1.26 -4.74 118.16 109.18 3kr4 n LYS 164 Ca -0.02 0.46 -0.30 0.00 -1.05 0.00 0.00 58.31 57.40 3kr4 n LYS 164 Cb 0.33 -1.85 -0.07 0.00 -0.65 0.00 0.00 35.03 32.78 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 -3.33 3.04 0.36 5.58 0.40 -0.15 -5.06 117.98 118.82 3kr4 s PHE 165 Ca 0.03 -0.01 0.06 0.00 -0.60 0.00 0.00 56.93 56.41 3kr4 s PHE 165 Cb 0.08 -1.54 -0.07 0.00 0.51 0.00 0.00 43.02 42.00 3kr4 s PHE 165 CO 0.33 0.50 0.02 0.54 0.70 0.00 0.00 175.22 177.31 3kr4 s ASN 166 N -2.45 3.15 -0.00 1.36 2.20 -1.26 -1.02 114.94 116.92 3kr4 s ASN 166 Ca 0.27 -1.36 0.18 0.00 -0.94 0.00 0.00 52.86 51.01 3kr4 s ASN 166 Cb -0.11 -0.25 0.52 0.00 -2.00 0.00 0.00 41.25 39.41 3kr4 s ASN 166 CO 0.20 -0.51 1.43 1.33 -2.94 0.00 0.00 177.10 176.61 3kr4 n VAL 167 N -0.82 0.79 -1.53 3.54 0.24 -0.82 -4.73 118.33 115.01 3kr4 n VAL 167 Ca -0.04 -0.79 -0.56 0.00 -2.04 0.00 0.00 64.34 60.92 3kr4 n VAL 167 Cb 0.67 0.39 -0.07 0.00 -1.47 0.00 0.00 33.84 33.35 3kr4 n VAL 167 CO 0.00 0.00 0.00 1.17 -2.14 0.00 0.00 176.83 175.86 3kr4 n LYS 168 N 1.21 0.43 -1.69 7.34 4.81 -1.26 -0.35 118.16 128.66 3kr4 n LYS 168 Ca 0.20 0.16 -0.51 0.00 -0.87 0.00 0.00 58.31 57.28 3kr4 n LYS 168 Cb 0.50 -1.69 -0.06 0.00 0.02 0.00 0.00 35.03 33.80 3kr4 n LYS 168 CO 0.00 0.00 0.00 -0.11 1.17 0.00 0.00 177.40 178.46 3kr4 n LEU 169 N 1.88 3.08 0.00 3.14 7.94 -1.26 -1.47 117.00 130.31 3kr4 n LEU 169 Ca 0.19 1.01 0.00 0.00 -1.11 0.00 0.00 56.01 56.10 3kr4 n LEU 169 Cb 0.13 -1.30 0.00 0.00 0.53 0.00 0.00 43.42 42.78 3kr4 n LEU 169 CO 0.61 -0.19 0.00 0.61 -1.11 0.00 0.00 177.39 177.31 3kr4 n GLY 170 N 4.30 1.75 3.80 -3.96 0.00 -0.14 -4.95 105.19 105.99 3kr4 n GLY 170 Ca 0.24 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.94 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 3.68 0.06 2.61 -4.23 -0.54 -4.77 115.64 110.12 3kr4 s THR 171 Ca 0.00 0.68 -0.13 0.00 -1.18 0.00 0.00 61.69 61.06 3kr4 s THR 171 Cb 0.00 -3.25 0.02 0.00 1.34 0.00 0.00 72.50 70.60 3kr4 s THR 171 CO 0.00 -0.58 0.30 -0.94 -0.54 0.00 0.00 174.62 172.86 3kr4 s SER 172 N -3.12 -0.10 0.02 3.99 1.04 -1.26 0.39 113.70 114.66 3kr4 s SER 172 Ca 0.62 -0.29 0.01 0.00 0.48 0.00 0.00 55.95 56.77 3kr4 s SER 172 Cb -0.17 0.38 -0.02 0.00 0.10 0.00 0.00 66.02 66.31 3kr4 s SER 172 CO 0.46 -0.68 -0.04 -0.54 0.98 0.00 0.00 173.24 173.42 3kr4 s LYS 173 N -2.98 0.33 -0.08 4.02 3.01 -0.95 -4.98 119.74 118.10 3kr4 s LYS 173 Ca -0.02 -0.52 -0.01 0.00 -1.01 0.00 0.00 55.97 54.41 3kr4 s LYS 173 Cb 0.01 -0.05 -0.03 0.00 -1.01 0.00 0.00 37.83 36.74 3kr4 s LYS 173 CO -0.06 -0.00 -0.04 -1.01 0.51 0.00 0.00 175.35 174.75 3kr4 s HIS 174 N -1.11 3.03 0.18 3.18 3.76 -1.26 -2.07 115.29 121.00 3kr4 s HIS 174 Ca -0.11 0.05 0.08 0.00 -0.15 0.00 0.00 55.06 54.94 3kr4 s HIS 174 Cb -0.08 -1.77 -0.04 0.00 1.11 0.00 0.00 32.58 31.80 3kr4 s HIS 174 CO -0.00 0.34 -0.17 -0.06 -0.85 0.00 0.00 174.74 174.00 3kr4 s PHE 175 N -0.70 1.79 -0.02 1.40 0.08 0.46 -4.96 117.98 116.03 3kr4 s PHE 175 Ca 0.11 -0.49 -0.01 0.00 0.12 0.00 0.00 56.93 56.65 3kr4 s PHE 175 Cb -0.11 -0.87 0.01 0.00 -0.57 0.00 0.00 43.02 41.47 3kr4 s PHE 175 CO 0.02 0.35 0.04 -0.47 -0.10 0.00 0.00 175.22 175.06 3kr4 s TYR 176 N -2.33 -0.04 0.17 0.36 5.04 -1.26 -1.67 117.35 117.62 3kr4 s TYR 176 Ca 0.18 0.12 -0.24 0.00 -2.44 0.00 0.00 57.07 54.68 3kr4 s TYR 176 Cb -0.04 -0.01 0.06 0.00 0.35 0.00 0.00 41.96 42.32 3kr4 s TYR 176 CO 0.07 -0.03 0.94 0.00 -1.34 0.00 0.00 175.55 175.19 3kr4 s MET 177 N 0.13 1.29 -0.16 4.97 0.23 -1.03 -5.01 119.30 119.72 3kr4 s MET 177 Ca -0.01 -0.73 -0.08 0.00 -1.03 0.00 0.00 55.69 53.85 3kr4 s MET 177 Cb -0.01 0.43 -0.04 0.00 -1.53 0.00 0.00 34.83 33.67 3kr4 s MET 177 CO -0.00 -0.59 0.11 -0.06 -2.03 0.00 0.00 175.02 172.45 3kr4 s PHE 178 N -3.27 3.44 0.70 3.16 0.08 -1.26 -0.19 117.98 120.64 3kr4 s PHE 178 Ca 0.13 0.35 -0.05 0.00 0.12 0.00 0.00 56.93 57.48 3kr4 s PHE 178 Cb -0.02 -2.03 0.15 0.00 -0.57 0.00 0.00 43.02 40.55 3kr4 s PHE 178 CO 0.03 0.45 0.95 0.27 -0.10 0.00 0.00 175.22 176.83 3kr4 n ASN 179 N 2.82 0.78 0.05 1.36 0.23 -0.60 -4.61 115.26 115.29 3kr4 n ASN 179 Ca -0.18 -1.77 0.18 0.00 -0.53 0.00 0.00 54.58 52.28 3kr4 n ASN 179 Cb 0.53 -0.67 0.69 0.00 -2.08 0.00 0.00 39.78 38.26 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 -0.86 0.00 0.08 0.53 3.32 -1.95 0.44 116.42 117.98 3kr4 h ASP 180 Ca -0.31 0.00 0.00 0.00 0.02 0.00 0.00 57.03 56.74 3kr4 h ASP 180 Cb 1.03 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.58 3kr4 h ASP 180 CO 0.29 0.00 0.00 -3.20 -1.72 0.00 0.00 179.24 174.61 3kr4 n ASN 181 N -4.37 0.00 -1.56 6.45 2.85 -1.26 -4.87 115.26 112.50 3kr4 n ASN 181 Ca 0.07 -0.76 -0.16 0.00 -0.11 0.00 0.00 54.58 53.62 3kr4 n ASN 181 Cb 0.52 -0.05 -0.04 0.00 1.24 0.00 0.00 39.78 41.45 3kr4 n ASN 181 CO 0.00 0.00 0.00 2.29 -2.11 0.00 0.00 177.26 177.44 3kr4 n LYS 182 N -1.05 -1.23 -3.80 1.20 2.85 0.15 -5.00 118.16 111.29 3kr4 n LYS 182 Ca 0.20 0.95 -0.36 0.00 -1.05 0.00 0.00 58.31 58.04 3kr4 n LYS 182 Cb 0.12 -5.25 -0.11 0.00 -0.65 0.00 0.00 35.03 29.14 3kr4 n LYS 182 CO 0.00 0.00 0.00 -0.80 -0.05 0.00 0.00 177.40 176.55 3kr4 s ASN 183 N -2.55 5.63 0.29 -5.58 0.02 -1.25 -4.77 114.94 106.72 3kr4 s ASN 183 Ca 0.00 -0.02 -0.30 0.00 -1.02 0.00 0.00 52.86 51.53 3kr4 s ASN 183 Cb 0.00 -2.00 -0.11 0.00 0.02 0.00 0.00 41.25 39.16 3kr4 s ASN 183 CO 0.00 0.05 1.56 -0.94 0.02 0.00 0.00 177.10 177.79 3kr4 s SER 184 N 1.10 6.43 0.08 -1.22 1.04 -1.26 -1.56 113.70 118.32 3kr4 s SER 184 Ca 0.05 2.90 0.04 0.00 0.48 0.00 0.00 55.95 59.42 3kr4 s SER 184 Cb -0.14 -2.63 -0.03 0.00 0.10 0.00 0.00 66.02 63.31 3kr4 s SER 184 CO 0.04 -0.87 -0.11 0.68 0.98 0.00 0.00 173.24 173.96 3kr4 s VAL 185 N -0.07 0.92 -0.13 5.02 -7.23 0.73 -4.85 120.40 114.79 3kr4 s VAL 185 Ca 0.62 -1.48 -0.03 0.00 -1.81 0.00 0.00 61.98 59.28 3kr4 s VAL 185 Cb -0.47 -1.18 -0.03 0.00 0.56 0.00 0.00 36.38 35.26 3kr4 s VAL 185 CO 0.48 -0.46 -0.02 0.00 -0.31 0.00 0.00 175.10 174.79 3kr4 s ALA 186 N -2.03 3.10 0.07 1.32 0.00 -1.09 -2.46 121.76 120.67 3kr4 s ALA 186 Ca 0.01 -0.82 0.02 0.00 0.00 0.00 0.00 51.96 51.17 3kr4 s ALA 186 Cb -0.05 -1.52 -0.03 0.00 0.00 0.00 0.00 23.12 21.51 3kr4 s ALA 186 CO 0.01 0.36 -0.07 0.08 0.00 0.00 0.00 175.76 176.13 3kr4 s VAL 187 N -0.12 0.58 0.00 0.00 1.01 -0.67 -1.09 120.40 120.12 3kr4 s VAL 187 Ca 0.03 -1.50 0.00 0.00 0.00 0.00 0.00 61.98 60.51 3kr4 s VAL 187 Cb -0.13 -1.13 0.00 0.00 0.00 0.00 0.00 36.38 35.12 3kr4 s VAL 187 CO 0.02 -0.64 0.00 0.61 0.00 0.00 0.00 175.10 175.09 3kr4 n GLY 188 N 0.72 0.87 3.25 4.51 0.00 0.16 0.17 105.19 114.87 3kr4 n GLY 188 Ca -0.18 -0.74 -0.10 0.00 0.00 0.00 0.00 46.02 45.01 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 -2.75 -0.02 -0.06 1.61 1.13 -0.88 -1.07 117.35 115.31 3kr4 s TYR 189 Ca 0.00 -0.30 0.05 0.00 -1.41 0.00 0.00 57.07 55.41 3kr4 s TYR 189 Cb 0.00 0.08 -0.01 0.00 -1.10 0.00 0.00 41.96 40.93 3kr4 s TYR 189 CO 0.00 -0.58 -0.22 0.08 -2.51 0.00 0.00 175.55 172.32 3kr4 s VAL 190 N -3.51 1.87 0.10 -3.49 1.01 -0.81 -2.24 120.40 113.32 3kr4 s VAL 190 Ca 0.02 -0.95 -0.30 0.00 0.00 0.00 0.00 61.98 60.75 3kr4 s VAL 190 Cb 0.02 -1.60 -0.07 0.00 0.00 0.00 0.00 36.38 34.74 3kr4 s VAL 190 CO -0.09 0.52 1.22 -0.83 0.00 0.00 0.00 175.10 175.92 3kr4 s GLY 191 N 0.04 2.43 -0.10 4.51 0.00 0.16 -2.55 107.32 111.81 3kr4 s GLY 191 Ca -0.08 0.91 0.14 0.00 0.00 0.00 0.00 44.72 45.69 3kr4 s GLY 191 CO 0.05 2.02 1.28 0.00 0.00 0.00 0.00 173.10 176.45 3kr4 n GLY 193 N -0.43 -1.07 0.00 0.00 0.00 0.53 -4.66 105.19 99.55 3kr4 n GLY 193 Ca 0.15 -1.23 0.00 0.00 0.00 0.00 0.00 46.02 44.94 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 0.38 2.53 -4.69 1.61 7.64 -1.26 -1.30 113.62 118.53 3kr4 n SER 194 Ca 0.00 -0.21 -0.42 0.00 1.01 0.00 0.00 58.87 59.25 3kr4 n SER 194 Cb 0.00 0.92 -0.03 0.00 -1.01 0.00 0.00 64.21 64.09 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 -1.43 4.09 -0.14 0.44 1.01 -1.26 0.21 120.40 123.32 3kr4 s VAL 195 Ca 0.00 1.43 0.27 0.00 0.00 0.00 0.00 61.98 63.68 3kr4 s VAL 195 Cb 0.00 -3.92 0.28 0.00 0.00 0.00 0.00 36.38 32.74 3kr4 s VAL 195 CO 0.00 -0.01 1.81 0.00 0.00 0.00 0.00 175.10 176.91 3kr4 h ALA 196 N 7.59 1.00 -3.18 5.51 0.00 -1.95 -3.40 119.26 124.84 3kr4 h ALA 196 Ca -0.35 0.00 -0.53 0.00 0.00 0.00 0.00 54.91 54.03 3kr4 h ALA 196 Cb 1.16 0.00 -0.37 0.00 0.00 0.00 0.00 17.79 18.59 3kr4 h ALA 196 CO 0.89 0.00 -0.81 0.16 0.00 0.00 0.00 179.25 179.49 3kr4 s ASP 197 N -4.45 2.21 0.00 0.00 3.84 -1.26 -4.74 116.67 112.27 3kr4 s ASP 197 Ca -0.00 -0.32 -0.22 0.00 -0.00 0.00 0.00 52.55 52.01 3kr4 s ASP 197 Cb 0.08 -0.87 -0.05 0.00 -1.38 0.00 0.00 42.92 40.71 3kr4 s ASP 197 CO 0.33 -0.11 0.65 -0.76 -0.00 0.00 0.00 175.17 175.29 3kr4 s LEU 198 N 1.67 4.41 0.71 2.11 2.01 -1.26 -5.06 118.68 123.26 3kr4 s LEU 198 Ca 0.05 1.24 -0.12 0.00 0.01 0.00 0.00 54.13 55.31 3kr4 s LEU 198 Cb -0.13 -3.02 0.02 0.00 0.01 0.00 0.00 46.19 43.07 3kr4 s LEU 198 CO -0.08 0.05 1.07 -0.94 1.01 0.00 0.00 176.35 177.46 3kr4 s SER 199 N -0.02 5.10 0.26 2.29 1.04 -1.26 -4.79 113.70 116.32 3kr4 s SER 199 Ca 0.34 1.74 -0.05 0.00 0.48 0.00 0.00 55.95 58.46 3kr4 s SER 199 Cb -0.19 -2.51 0.52 0.00 0.10 0.00 0.00 66.02 63.94 3kr4 s SER 199 CO 0.19 -1.63 1.62 -0.08 0.98 0.00 0.00 173.24 174.32 3kr4 h GLU 200 N -0.68 0.08 -0.50 4.02 4.22 -1.97 0.18 114.58 119.94 3kr4 h GLU 200 Ca -0.44 -0.01 -0.05 0.00 0.08 0.00 0.00 59.36 58.94 3kr4 h GLU 200 Cb 1.22 -0.02 -0.02 0.00 0.50 0.00 0.00 28.75 30.43 3kr4 h GLU 200 CO 0.55 0.06 0.10 0.00 -2.18 0.00 0.00 179.01 177.53 3kr4 h ALA 201 N 1.78 1.23 -0.28 2.92 0.00 -1.94 -2.26 119.26 120.71 3kr4 h ALA 201 Ca 0.46 -0.21 -0.13 0.00 0.00 0.00 0.00 54.91 55.03 3kr4 h ALA 201 Cb 0.85 -0.21 -0.00 0.00 0.00 0.00 0.00 17.79 18.43 3kr4 h ALA 201 CO -0.73 0.53 -0.34 -0.44 0.00 0.00 0.00 179.25 178.26 3kr4 h ASP 202 N 0.75 0.79 -0.82 0.00 3.45 -1.40 -2.68 116.42 116.52 3kr4 h ASP 202 Ca 0.16 -0.49 0.00 0.00 0.43 0.00 0.00 57.03 57.14 3kr4 h ASP 202 Cb 0.31 -0.22 -0.04 0.00 -0.56 0.00 0.00 39.33 38.81 3kr4 h ASP 202 CO 0.00 1.13 0.53 -0.03 -1.57 0.00 0.00 179.24 179.30 3kr4 h MET 203 N 0.48 1.09 -0.82 3.56 4.05 -0.58 -1.09 114.93 121.63 3kr4 h MET 203 Ca 0.04 -0.08 0.02 0.00 -0.28 0.00 0.00 59.70 59.40 3kr4 h MET 203 Cb 0.93 -0.24 -0.04 0.00 -0.80 0.00 0.00 31.60 31.44 3kr4 h MET 203 CO 0.08 0.74 0.53 -0.22 0.23 0.00 0.00 176.91 178.28 3kr4 h LYS 204 N 1.12 1.04 -0.68 0.39 3.64 -1.39 -0.19 116.57 120.49 3kr4 h LYS 204 Ca 0.30 -0.06 -0.03 0.00 -1.27 0.00 0.00 60.65 59.59 3kr4 h LYS 204 Cb -0.10 -0.23 -0.03 0.00 -0.41 0.00 0.00 32.23 31.45 3kr4 h LYS 204 CO -0.06 0.69 0.30 0.00 -2.27 0.00 0.00 179.45 178.11 3kr4 h ARG 205 N 1.07 0.98 -0.06 1.90 3.08 -0.97 -0.62 114.38 119.76 3kr4 h ARG 205 Ca 0.31 -0.15 -0.00 0.00 0.07 0.00 0.00 59.98 60.21 3kr4 h ARG 205 Cb -0.07 -0.18 -0.00 0.00 0.08 0.00 0.00 29.97 29.80 3kr4 h ARG 205 CO -0.09 0.78 0.02 0.28 -1.07 0.00 0.00 179.97 179.90 3kr4 h VAL 206 N 0.97 1.16 -0.33 2.04 2.07 -0.44 -2.54 116.25 119.18 3kr4 h VAL 206 Ca 0.23 -0.48 0.01 0.00 0.82 0.00 0.00 66.70 67.28 3kr4 h VAL 206 Cb 0.14 1.37 -0.02 0.00 -1.52 0.00 0.00 31.29 31.26 3kr4 h VAL 206 CO -0.03 0.14 0.20 0.58 0.02 0.00 0.00 177.57 178.48 3kr4 h VAL 207 N -0.08 1.05 -1.01 2.57 2.07 -0.75 -1.14 116.25 118.96 3kr4 h VAL 207 Ca 0.02 -0.14 0.08 0.00 0.82 0.00 0.00 66.70 67.48 3kr4 h VAL 207 Cb 0.20 0.60 -0.07 0.00 -1.52 0.00 0.00 31.29 30.50 3kr4 h VAL 207 CO -0.00 0.07 0.65 -0.07 0.02 0.00 0.00 177.57 178.24 3kr4 h LEU 208 N 0.41 1.02 -0.47 2.57 -0.00 -1.11 0.14 115.31 117.87 3kr4 h LEU 208 Ca 0.13 0.02 -0.01 0.00 -0.00 0.00 0.00 57.88 58.01 3kr4 h LEU 208 Cb -0.01 -0.20 -0.02 0.00 -0.00 0.00 0.00 40.66 40.43 3kr4 h LEU 208 CO -0.05 0.62 0.24 0.28 -0.00 0.00 0.00 178.44 179.53 3kr4 h SER 209 N 1.14 0.60 -0.64 -0.43 0.02 -0.98 -2.21 113.55 111.04 3kr4 h SER 209 Ca 0.45 -0.11 0.07 0.00 -0.84 0.00 0.00 61.79 61.36 3kr4 h SER 209 Cb 0.24 -0.15 -0.06 0.00 0.14 0.00 0.00 62.40 62.57 3kr4 h SER 209 CO -0.20 0.54 0.32 -0.07 -1.14 0.00 0.00 176.83 176.28 3kr4 h LEU 210 N 0.61 0.43 -1.28 5.07 3.38 0.15 -2.64 115.31 121.04 3kr4 h LEU 210 Ca 0.16 0.05 -0.07 0.00 0.09 0.00 0.00 57.88 58.11 3kr4 h LEU 210 Cb 0.09 -0.03 -0.01 0.00 0.09 0.00 0.00 40.66 40.80 3kr4 h LEU 210 CO -0.02 0.27 -0.27 0.58 0.09 0.00 0.00 178.44 179.09 3kr4 h VAL 211 N 0.58 1.23 -0.65 1.22 2.07 -0.58 -1.32 116.25 118.80 3kr4 h VAL 211 Ca 0.30 -1.08 0.01 0.00 0.82 0.00 0.00 66.70 66.76 3kr4 h VAL 211 Cb 0.27 1.47 -0.03 0.00 -1.52 0.00 0.00 31.29 31.47 3kr4 h VAL 211 CO -0.23 0.32 0.43 0.74 0.02 0.00 0.00 177.57 178.86 3kr4 h THR 212 N 0.13 1.16 0.00 2.57 2.02 -1.03 -0.82 112.91 116.94 3kr4 h THR 212 Ca 0.02 -0.30 -0.07 0.00 0.77 0.00 0.00 66.41 66.84 3kr4 h THR 212 Cb 0.55 0.21 -0.01 0.00 -1.74 0.00 0.00 68.15 67.16 3kr4 h THR 212 CO 0.04 0.16 -0.31 0.24 0.37 0.00 0.00 175.52 176.02 3kr4 h MET 213 N 0.87 0.00 0.02 6.66 2.07 -1.12 -3.15 114.93 120.27 3kr4 h MET 213 Ca 0.24 0.00 -0.22 0.00 -2.07 0.00 0.00 59.70 57.66 3kr4 h MET 213 Cb -0.08 0.00 -0.02 0.00 -1.87 0.00 0.00 31.60 29.63 3kr4 h MET 213 CO -0.06 0.31 -1.02 -0.07 1.07 0.00 0.00 176.91 177.15 3kr4 h LEU 214 N 0.00 0.06-10.04 1.22 3.38 -1.02 -3.43 115.31 105.48 3kr4 h LEU 214 Ca -0.00 -0.06 -0.46 0.00 0.09 0.00 0.00 57.88 57.44 3kr4 h LEU 214 Cb 1.14 -0.02 0.01 0.00 0.09 0.00 0.00 40.66 41.88 3kr4 h LEU 214 CO 0.04 1.04 0.37 -1.00 0.09 0.00 0.00 178.44 178.98 3kr4 s HIS 215 N -2.74 3.17 -1.43 1.13 3.76 -0.35 -3.77 115.29 115.05 3kr4 s HIS 215 Ca 0.00 1.61 -0.09 0.00 -0.15 0.00 0.00 55.06 56.43 3kr4 s HIS 215 Cb 0.10 -3.01 0.05 0.00 1.11 0.00 0.00 32.58 30.83 3kr4 s HIS 215 CO 0.83 -0.53 0.99 -0.25 -0.85 0.00 0.00 174.74 174.93 3kr4 n ASP 216 N -0.62 -4.44 -3.15 1.40 9.92 -1.26 -4.94 116.55 113.46 3kr4 n ASP 216 Ca 0.07 -0.71 0.04 0.00 -0.53 0.00 0.00 54.79 53.66 3kr4 n ASP 216 Cb 0.52 -4.29 -0.00 0.00 -0.64 0.00 0.00 41.12 36.71 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 -3.55 -1.41 -0.53 -2.24 3.84 -1.25 -5.11 114.94 104.69 3kr4 s ASN 217 Ca 0.49 0.33 -0.28 0.00 0.21 0.00 0.00 52.86 53.62 3kr4 s ASN 217 Cb -0.24 1.96 0.00 0.00 -0.55 0.00 0.00 41.25 42.43 3kr4 s ASN 217 CO 0.80 -0.26 1.54 -0.54 -2.79 0.00 0.00 177.10 175.85 3kr4 s LYS 218 N 2.85 3.20 -0.03 0.43 1.02 -1.26 -4.91 119.74 121.04 3kr4 s LYS 218 Ca 0.14 0.64 0.03 0.00 0.02 0.00 0.00 55.97 56.79 3kr4 s LYS 218 Cb -0.10 -4.17 0.00 0.00 -0.52 0.00 0.00 37.83 33.04 3kr4 s LYS 218 CO -0.24 -2.05 -0.10 -0.51 -0.92 0.00 0.00 175.35 171.53 3kr4 s LEU 219 N 6.66 1.77 0.08 3.17 1.43 -1.26 -5.02 118.68 125.50 3kr4 s LEU 219 Ca 0.59 -0.22 0.11 0.00 -1.03 0.00 0.00 54.13 53.58 3kr4 s LEU 219 Cb -0.13 -0.63 -0.17 0.00 0.03 0.00 0.00 46.19 45.29 3kr4 s LEU 219 CO 0.26 0.07 1.03 0.77 0.23 0.00 0.00 176.35 178.71 3kr4 h SER 220 N 6.46 0.00 -4.20 2.29 4.64 -1.91 -3.28 113.55 117.55 3kr4 h SER 220 Ca -0.33 0.00 -0.17 0.00 -0.47 0.00 0.00 61.79 60.82 3kr4 h SER 220 Cb 1.17 0.00 -0.24 0.00 -0.31 0.00 0.00 62.40 63.02 3kr4 h SER 220 CO 0.48 0.88 -0.51 -0.75 -0.87 0.00 0.00 176.83 176.06 3kr4 s LYS 221 N -2.73 0.29 -0.03 4.77 2.20 -1.26 -0.30 119.74 122.69 3kr4 s LYS 221 Ca -0.01 0.02 0.07 0.00 -0.36 0.00 0.00 55.97 55.69 3kr4 s LYS 221 Cb 0.09 0.13 -0.02 0.00 -1.51 0.00 0.00 37.83 36.52 3kr4 s LYS 221 CO 0.81 -0.05 -0.25 -1.17 -0.36 0.00 0.00 175.35 174.33 3kr4 s LEU 222 N -0.42 2.05 -0.09 5.43 2.96 -0.72 -1.17 118.68 126.72 3kr4 s LEU 222 Ca -0.05 -0.46 0.03 0.00 -0.22 0.00 0.00 54.13 53.44 3kr4 s LEU 222 Cb -0.03 -1.28 0.01 0.00 0.50 0.00 0.00 46.19 45.38 3kr4 s LEU 222 CO 0.01 0.29 -0.20 -0.89 -1.32 0.00 0.00 176.35 174.24 3kr4 s THR 223 N -0.50 1.74 -0.16 3.68 2.01 0.85 -1.06 115.64 122.19 3kr4 s THR 223 Ca 0.07 -0.82 -0.01 0.00 0.31 0.00 0.00 61.69 61.24 3kr4 s THR 223 Cb -0.10 -1.53 -0.01 0.00 0.01 0.00 0.00 72.50 70.87 3kr4 s THR 223 CO -0.00 0.49 -0.13 -0.69 -0.69 0.00 0.00 174.62 173.60 3kr4 s VAL 224 N 0.53 2.91 -0.31 3.82 1.01 0.50 -0.42 120.40 128.44 3kr4 s VAL 224 Ca -0.16 -0.69 -0.05 0.00 0.00 0.00 0.00 61.98 61.08 3kr4 s VAL 224 Cb -0.17 -2.24 0.03 0.00 0.00 0.00 0.00 36.38 33.99 3kr4 s VAL 224 CO 0.06 0.50 0.06 -0.69 0.00 0.00 0.00 175.10 175.04 3kr4 s VAL 225 N 0.79 3.66 -0.68 2.92 1.01 0.87 -0.58 120.40 128.39 3kr4 s VAL 225 Ca -0.05 -0.99 -0.27 0.00 0.00 0.00 0.00 61.98 60.67 3kr4 s VAL 225 Cb -0.15 -2.98 0.03 0.00 0.00 0.00 0.00 36.38 33.28 3kr4 s VAL 225 CO 0.01 -0.03 1.23 -0.36 0.00 0.00 0.00 175.10 175.94 3kr4 s PHE 226 N 1.41 2.42 -0.44 5.22 0.40 0.32 -0.82 117.98 126.48 3kr4 s PHE 226 Ca -0.00 0.08 0.04 0.00 -0.60 0.00 0.00 56.93 56.45 3kr4 s PHE 226 Cb -0.18 -4.56 0.62 0.00 0.51 0.00 0.00 43.02 39.40 3kr4 s PHE 226 CO 0.01 -1.88 1.84 0.39 0.70 0.00 0.00 175.22 176.28 3kr4 n GLU 227 N 8.95 2.22 -4.08 0.44 1.02 -0.66 -4.68 120.64 123.85 3kr4 n GLU 227 Ca 0.04 -3.08 -0.10 0.00 -0.02 0.00 0.00 57.16 54.00 3kr4 n GLU 227 Cb 0.49 -2.12 -0.11 0.00 -0.02 0.00 0.00 31.44 29.68 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 -3.43 0.41 -0.01 -3.67 -4.36 -1.24 -4.32 121.20 104.58 3kr4 s ILE 228 Ca 0.55 -1.48 0.01 0.00 -0.26 0.00 0.00 60.65 59.47 3kr4 s ILE 228 Cb 0.47 -1.08 -0.04 0.00 1.25 0.00 0.00 42.46 43.06 3kr4 s ILE 228 CO 0.08 -0.71 0.03 0.54 0.24 0.00 0.00 174.94 175.12 3kr4 s ASN 229 N -2.32 5.31 0.00 4.36 4.22 -1.26 -5.02 114.94 120.23 3kr4 s ASN 229 Ca -0.01 0.06 0.01 0.00 -2.14 0.00 0.00 52.86 50.78 3kr4 s ASN 229 Cb -0.01 -1.44 -0.00 0.00 1.28 0.00 0.00 41.25 41.07 3kr4 s ASN 229 CO -0.04 0.29 -0.02 0.68 -2.04 0.00 0.00 177.10 175.96 3kr4 s VAL 230 N -1.10 0.18 0.88 3.54 -7.23 -1.26 -4.83 120.40 110.59 3kr4 s VAL 230 Ca 0.20 -0.18 -0.12 0.00 -1.81 0.00 0.00 61.98 60.07 3kr4 s VAL 230 Cb -0.12 -0.18 0.12 0.00 0.56 0.00 0.00 36.38 36.77 3kr4 s VAL 230 CO 0.11 -0.00 1.13 1.51 -0.31 0.00 0.00 175.10 177.54 3kr4 s ASP 231 N -0.19 3.78 0.25 4.85 3.84 -1.26 -4.76 116.67 123.18 3kr4 s ASP 231 Ca -0.01 1.02 -0.03 0.00 -0.00 0.00 0.00 52.55 53.53 3kr4 s ASP 231 Cb -0.02 -1.63 0.44 0.00 -1.38 0.00 0.00 42.92 40.33 3kr4 s ASP 231 CO -0.00 -2.39 1.79 0.11 -0.00 0.00 0.00 175.17 174.69 3kr4 h LYS 232 N -1.38 0.71 -0.84 2.11 1.57 -1.99 0.75 116.57 117.51 3kr4 h LYS 232 Ca -0.50 -0.04 0.03 0.00 -1.87 0.00 0.00 60.65 58.27 3kr4 h LYS 232 Cb 1.32 -0.16 -0.05 0.00 0.08 0.00 0.00 32.23 33.42 3kr4 h LYS 232 CO 0.62 0.47 0.54 -0.91 -0.57 0.00 0.00 179.45 179.60 3kr4 h ASN 233 N 0.73 0.90 0.97 0.86 2.35 -1.93 -0.74 115.58 118.73 3kr4 h ASN 233 Ca 0.42 -0.01 -0.17 0.00 -0.55 0.00 0.00 56.30 55.99 3kr4 h ASN 233 Cb 0.45 -0.20 -0.02 0.00 0.05 0.00 0.00 38.32 38.59 3kr4 h ASN 233 CO -0.28 0.62 -0.82 0.25 -1.65 0.00 0.00 177.43 175.55 3kr4 h LEU 234 N 1.05 0.00 -0.25 1.61 5.85 -1.54 -0.71 115.31 121.32 3kr4 h LEU 234 Ca 0.33 0.00 -0.02 0.00 0.84 0.00 0.00 57.88 59.04 3kr4 h LEU 234 Cb 0.00 0.00 -0.01 0.00 0.37 0.00 0.00 40.66 41.02 3kr4 h LEU 234 CO -0.11 0.82 0.09 0.15 -0.34 0.00 0.00 178.44 179.05 3kr4 h PHE 235 N 0.00 0.40 -0.50 1.25 3.57 -0.78 -0.42 116.94 120.46 3kr4 h PHE 235 Ca -0.01 -0.04 0.03 0.00 3.53 0.00 0.00 57.97 61.49 3kr4 h PHE 235 Cb 1.53 -0.12 -0.04 0.00 2.79 0.00 0.00 35.95 40.11 3kr4 h PHE 235 CO 0.00 0.43 0.27 -0.09 -2.23 0.00 0.00 178.31 176.69 3kr4 h ARG 236 N 0.25 0.52 -0.90 1.11 2.43 -1.00 -1.95 114.38 114.84 3kr4 h ARG 236 Ca 0.08 -0.03 -0.00 0.00 -0.81 0.00 0.00 59.98 59.22 3kr4 h ARG 236 Cb 0.21 -0.12 -0.04 0.00 -0.42 0.00 0.00 29.97 29.60 3kr4 h ARG 236 CO -0.00 0.34 0.56 0.35 -1.51 0.00 0.00 179.97 179.71 3kr4 h PHE 237 N 0.53 1.17 -0.31 2.20 3.57 -1.03 0.75 116.94 123.82 3kr4 h PHE 237 Ca 0.21 0.01 0.06 0.00 3.53 0.00 0.00 57.97 61.77 3kr4 h PHE 237 Cb 0.08 -0.39 -0.05 0.00 2.79 0.00 0.00 35.95 38.38 3kr4 h PHE 237 CO -0.09 0.76 -0.04 0.35 -2.23 0.00 0.00 178.31 177.07 3kr4 h PHE 238 N 1.23 -0.09 -0.08 0.41 3.57 -0.68 -1.07 116.94 120.23 3kr4 h PHE 238 Ca 0.32 0.03 -0.01 0.00 3.53 0.00 0.00 57.97 61.84 3kr4 h PHE 238 Cb -0.08 0.09 -0.00 0.00 2.79 0.00 0.00 35.95 38.75 3kr4 h PHE 238 CO -0.00 -0.10 0.00 -0.07 -2.23 0.00 0.00 178.31 175.92 3kr4 h LEU 239 N 0.04 0.13 -1.01 0.59 3.38 -0.68 -0.93 115.31 116.84 3kr4 h LEU 239 Ca 0.15 -0.30 0.14 0.00 0.09 0.00 0.00 57.88 57.96 3kr4 h LEU 239 Cb 0.22 -0.04 -0.09 0.00 0.09 0.00 0.00 40.66 40.84 3kr4 h LEU 239 CO -0.29 0.40 0.63 -0.33 0.09 0.00 0.00 178.44 178.94 3kr4 h GLU 240 N -0.14 0.89 0.04 1.13 5.08 -0.83 -0.11 114.58 120.64 3kr4 h GLU 240 Ca 0.02 -0.05 -0.16 0.00 -1.00 0.00 0.00 59.36 58.17 3kr4 h GLU 240 Cb 0.33 -0.20 0.01 0.00 0.50 0.00 0.00 28.75 29.40 3kr4 h GLU 240 CO 0.00 0.59 -0.65 1.15 -1.00 0.00 0.00 179.01 179.11 3kr4 h THR 241 N 0.92 1.46 -0.23 1.13 2.02 -1.05 -1.05 112.91 116.12 3kr4 h THR 241 Ca 0.53 -2.21 0.06 0.00 0.77 0.00 0.00 66.41 65.55 3kr4 h THR 241 Cb 0.63 2.79 -0.06 0.00 -1.74 0.00 0.00 68.15 69.78 3kr4 h THR 241 CO -0.31 0.64 -0.15 0.25 0.37 0.00 0.00 175.52 176.32 3kr4 h LEU 242 N -0.21 -0.49 0.03 2.58 5.85 -0.89 0.91 115.31 123.09 3kr4 h LEU 242 Ca -0.09 0.10 0.00 0.00 0.84 0.00 0.00 57.88 58.73 3kr4 h LEU 242 Cb 1.40 0.25 -0.00 0.00 0.37 0.00 0.00 40.66 42.68 3kr4 h LEU 242 CO 0.13 -0.19 -0.03 -0.26 -0.34 0.00 0.00 178.44 177.75 3kr4 h PHE 243 N -0.14 -0.07 -0.31 1.25 0.04 -0.99 -0.42 116.94 116.30 3kr4 h PHE 243 Ca 0.13 0.00 -0.02 0.00 2.80 0.00 0.00 57.97 60.88 3kr4 h PHE 243 Cb 0.33 0.03 -0.01 0.00 2.20 0.00 0.00 35.95 38.49 3kr4 h PHE 243 CO -0.31 -0.04 0.11 -0.92 -0.60 0.00 0.00 178.31 176.55 3kr4 h TYR 244 N -0.06 0.48 0.00 -0.55 3.20 -0.99 -1.86 116.97 117.19 3kr4 h TYR 244 Ca 0.00 -0.04 -0.09 0.00 3.14 0.00 0.00 58.73 61.74 3kr4 h TYR 244 Cb 0.06 -0.14 -0.01 0.00 1.54 0.00 0.00 36.73 38.17 3kr4 h TYR 244 CO -0.09 0.48 -0.42 0.93 -1.64 0.00 0.00 178.16 177.42 3kr4 h GLU 245 N 0.35 0.00 -0.04 1.82 4.39 -0.71 -3.02 114.58 117.37 3kr4 h GLU 245 Ca 0.10 0.00 -0.25 0.00 0.34 0.00 0.00 59.36 59.55 3kr4 h GLU 245 Cb 0.21 0.00 0.02 0.00 -0.10 0.00 0.00 28.75 28.88 3kr4 h GLU 245 CO -0.01 0.42 -0.97 -0.92 -1.16 0.00 0.00 179.01 176.37 3kr4 h TYR 246 N 0.00 1.02 -2.69 4.33 3.20 -0.92 -3.45 116.97 118.46 3kr4 h TYR 246 Ca -0.00 -0.53 -0.53 0.00 3.14 0.00 0.00 58.73 60.81 3kr4 h TYR 246 Cb 0.86 -0.13 0.03 0.00 1.54 0.00 0.00 36.73 39.03 3kr4 h TYR 246 CO 0.00 1.36 0.99 1.41 -1.64 0.00 0.00 178.16 180.28 3kr4 s MET 247 N -3.42 4.19 -0.21 1.82 1.75 -0.71 -5.00 119.30 117.72 3kr4 s MET 247 Ca -0.10 2.38 -0.06 0.00 -1.25 0.00 0.00 55.69 56.67 3kr4 s MET 247 Cb 0.07 -3.50 -0.03 0.00 2.84 0.00 0.00 34.83 34.22 3kr4 s MET 247 CO 0.91 -0.72 0.02 0.99 -0.65 0.00 0.00 175.02 175.57 3kr4 s THR 248 N 2.33 4.10 -0.48 10.11 2.01 -1.26 -4.99 115.64 127.47 3kr4 s THR 248 Ca 0.74 -0.26 -0.27 0.00 0.31 0.00 0.00 61.69 62.21 3kr4 s THR 248 Cb -0.42 -2.87 0.03 0.00 0.01 0.00 0.00 72.50 69.25 3kr4 s THR 248 CO 0.33 0.40 1.04 -0.62 -0.69 0.00 0.00 174.62 175.08 3kr4 s ASP 249 N 1.14 6.55 -0.11 3.53 -1.08 -1.26 -4.88 116.67 120.57 3kr4 s ASP 249 Ca 0.03 0.25 0.14 0.00 -0.52 0.00 0.00 52.55 52.45 3kr4 s ASP 249 Cb -0.14 -2.50 0.32 0.00 -1.46 0.00 0.00 42.92 39.14 3kr4 s ASP 249 CO 0.02 -1.19 1.23 -0.62 0.52 0.00 0.00 175.17 175.13 3kr4 n GLU 250 N 7.59 2.35 0.01 4.34 1.02 -1.26 -4.74 120.64 129.96 3kr4 n GLU 250 Ca 0.09 -2.41 0.22 0.00 -0.02 0.00 0.00 57.16 55.04 3kr4 n GLU 250 Cb 0.49 -1.50 0.73 0.00 -0.02 0.00 0.00 31.44 31.14 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 0.90 0.00 -0.12 3.49 3.08 -1.98 -2.35 114.38 117.40 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 1.03 0.00 0.00 0.00 0.08 0.00 0.00 29.97 31.08 3kr4 h ARG 251 CO 0.07 0.00 0.00 1.19 -1.07 0.00 0.00 179.97 180.16 3kr4 n PHE 252 N -3.98 0.15 -2.70 3.04 3.01 -1.26 -4.94 117.46 110.77 3kr4 n PHE 252 Ca 0.10 -0.25 -0.37 0.00 1.01 0.00 0.00 57.45 57.95 3kr4 n PHE 252 Cb 0.69 -0.02 -0.06 0.00 -0.01 0.00 0.00 39.48 40.09 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 -0.81 4.49 0.00 -1.08 -0.14 -0.89 -4.98 119.74 116.34 3kr4 s LYS 253 Ca 0.12 1.40 0.00 0.00 -1.36 0.00 0.00 55.97 56.13 3kr4 s LYS 253 Cb 0.07 -2.77 0.00 0.00 -1.68 0.00 0.00 37.83 33.46 3kr4 s LYS 253 CO 0.10 0.18 0.00 -1.13 -0.76 0.00 0.00 175.35 173.74 3kr4 n SER 254 N 0.45 0.00 0.26 2.83 3.41 -1.26 -4.88 113.62 114.44 3kr4 n SER 254 Ca 0.02 0.00 0.16 0.00 -0.26 0.00 0.00 58.87 58.79 3kr4 n SER 254 Cb 0.50 0.00 0.63 0.00 -0.26 0.00 0.00 64.21 65.07 3kr4 n SER 254 CO 0.00 0.00 0.00 0.71 -0.16 0.00 0.00 175.04 175.59 3kr4 h THR 255 N 0.00 0.13 -0.71 6.66 1.35 -2.02 -3.36 112.91 114.95 3kr4 h THR 255 Ca 0.00 -0.65 -0.48 0.00 -0.55 0.00 0.00 66.41 64.73 3kr4 h THR 255 Cb 0.00 1.57 -0.30 0.00 -1.73 0.00 0.00 68.15 67.69 3kr4 h THR 255 CO 0.00 0.05 -0.12 -0.67 -0.25 0.00 0.00 175.52 174.53 3kr4 n ASP 256 N -3.16 4.99 -4.76 5.36 2.03 -1.26 -4.99 116.55 114.75 3kr4 n ASP 256 Ca 0.01 -3.77 -0.39 0.00 0.52 0.00 0.00 54.79 51.15 3kr4 n ASP 256 Cb 0.34 -0.61 0.01 0.00 -0.72 0.00 0.00 41.12 40.14 3kr4 n ASP 256 CO 0.00 0.00 0.00 -0.54 -1.92 0.00 0.00 177.20 174.74 3kr4 s LYS 257 N -3.56 3.67 0.00 -0.67 1.02 -1.26 -4.92 119.74 114.02 3kr4 s LYS 257 Ca 0.53 2.19 0.00 0.00 0.02 0.00 0.00 55.97 58.71 3kr4 s LYS 257 Cb 0.44 -2.56 0.00 0.00 -0.52 0.00 0.00 37.83 35.19 3kr4 s LYS 257 CO 0.01 -0.75 0.00 -1.71 -0.92 0.00 0.00 175.35 171.99 3kr4 n ASN 258 N -0.31 0.00 -0.03 2.83 5.15 -1.26 -4.94 115.26 116.70 3kr4 n ASN 258 Ca 0.06 0.00 -0.01 0.00 -0.60 0.00 0.00 54.58 54.03 3kr4 n ASN 258 Cb 0.44 0.00 -0.01 0.00 -0.53 0.00 0.00 39.78 39.68 3kr4 n ASN 258 CO 0.00 0.00 0.00 1.33 1.40 0.00 0.00 177.26 179.99 3kr4 n VAL 259 N -1.34 -0.05 -0.74 3.44 0.24 -1.26 -0.73 118.33 117.89 3kr4 n VAL 259 Ca 0.00 0.19 0.08 0.00 -2.04 0.00 0.00 64.34 62.58 3kr4 n VAL 259 Cb 0.00 -0.24 0.34 0.00 -1.47 0.00 0.00 33.84 32.47 3kr4 n VAL 259 CO 0.00 0.00 0.00 0.59 -2.14 0.00 0.00 176.83 175.28 3kr4 n ASN 260 N -4.03 4.73 -4.48 -1.34 3.02 -1.26 -4.91 115.26 106.98 3kr4 n ASN 260 Ca 0.00 -2.65 -0.43 0.00 -0.03 0.00 0.00 54.58 51.47 3kr4 n ASN 260 Cb 0.02 -0.57 -0.06 0.00 -0.61 0.00 0.00 39.78 38.55 3kr4 n ASN 260 CO 0.00 0.00 0.00 -0.32 -2.62 0.00 0.00 177.26 174.32 3kr4 s MET 261 N -2.22 3.19 -0.04 3.52 1.75 0.09 -4.80 119.30 120.80 3kr4 s MET 261 Ca 0.48 -0.65 -0.00 0.00 -1.25 0.00 0.00 55.69 54.27 3kr4 s MET 261 Cb 0.34 -4.04 0.03 0.00 2.84 0.00 0.00 34.83 34.00 3kr4 s MET 261 CO 0.19 -1.17 0.01 -1.83 -0.65 0.00 0.00 175.02 171.56 3kr4 s GLU 262 N 2.82 0.31 0.43 4.11 -1.05 -1.26 -5.09 118.70 118.96 3kr4 s GLU 262 Ca 0.19 0.11 -0.23 0.00 -0.15 0.00 0.00 54.97 54.89 3kr4 s GLU 262 Cb -0.17 -0.56 -0.09 0.00 -0.44 0.00 0.00 34.13 32.87 3kr4 s GLU 262 CO 0.15 -0.18 1.04 0.71 0.95 0.00 0.00 175.26 177.93 3kr4 s TYR 263 N 1.29 3.19 0.65 4.83 2.02 -1.26 -4.59 117.35 123.47 3kr4 s TYR 263 Ca -0.06 1.62 -0.17 0.00 -0.37 0.00 0.00 57.07 58.09 3kr4 s TYR 263 Cb -0.13 -3.09 -0.02 0.00 -0.40 0.00 0.00 41.96 38.31 3kr4 s TYR 263 CO -0.02 -0.66 1.05 0.44 -1.57 0.00 0.00 175.55 174.79 3kr4 n ILE 264 N -0.37 3.88 0.38 2.71 -5.35 -1.24 -4.86 119.36 114.50 3kr4 n ILE 264 Ca 0.06 -0.47 0.08 0.00 -0.27 0.00 0.00 62.75 62.16 3kr4 n ILE 264 Cb 0.51 -1.23 -0.11 0.00 -1.74 0.00 0.00 39.64 37.07 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 -1.51 1.01 -4.04 6.28 5.02 0.60 -4.65 118.16 120.86 3kr4 n LYS 265 Ca 0.14 -0.08 -0.14 0.00 -2.02 0.00 0.00 58.31 56.21 3kr4 n LYS 265 Cb 0.48 -1.35 -0.14 0.00 -0.02 0.00 0.00 35.03 34.01 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 -2.89 0.32 -0.07 2.13 3.76 -1.06 -0.80 115.29 116.68 3kr4 s HIS 266 Ca -0.00 -0.12 0.00 0.00 -0.15 0.00 0.00 55.06 54.79 3kr4 s HIS 266 Cb 0.12 -0.20 0.02 0.00 1.11 0.00 0.00 32.58 33.63 3kr4 s HIS 266 CO 0.70 -0.02 -0.06 -1.17 -0.85 0.00 0.00 174.74 173.34 3kr4 s LEU 267 N -0.29 1.18 -0.05 0.89 2.96 0.70 -1.75 118.68 122.31 3kr4 s LEU 267 Ca -0.01 -0.20 0.03 0.00 -0.22 0.00 0.00 54.13 53.74 3kr4 s LEU 267 Cb -0.03 -0.62 -0.03 0.00 0.50 0.00 0.00 46.19 46.02 3kr4 s LEU 267 CO -0.00 -0.09 -0.14 -0.83 -1.32 0.00 0.00 176.35 173.97 3kr4 s GLY 268 N 1.33 1.55 -0.05 7.98 0.00 -0.23 -0.97 107.32 116.93 3kr4 s GLY 268 Ca -0.04 -0.98 0.02 0.00 0.00 0.00 0.00 44.72 43.73 3kr4 s GLY 268 CO -0.03 -0.77 -0.12 0.14 0.00 0.00 0.00 173.10 172.33 3kr4 s VAL 269 N -0.74 1.05 -0.19 1.40 1.01 0.34 -0.37 120.40 122.89 3kr4 s VAL 269 Ca 0.12 -0.45 -0.03 0.00 0.00 0.00 0.00 61.98 61.61 3kr4 s VAL 269 Cb -0.11 -0.95 -0.01 0.00 0.00 0.00 0.00 36.38 35.31 3kr4 s VAL 269 CO 0.01 0.33 -0.06 -0.31 0.00 0.00 0.00 175.10 175.06 3kr4 s TYR 270 N 0.50 2.93 0.01 5.22 1.51 0.25 -0.04 117.35 127.73 3kr4 s TYR 270 Ca -0.10 -0.75 -0.17 0.00 -1.01 0.00 0.00 57.07 55.03 3kr4 s TYR 270 Cb -0.14 -2.01 0.03 0.00 -0.11 0.00 0.00 41.96 39.73 3kr4 s TYR 270 CO 0.03 -0.37 0.37 -1.50 -1.11 0.00 0.00 175.55 172.96 3kr4 s ILE 271 N 0.99 0.06 0.40 2.71 2.07 -0.83 -0.52 121.20 126.07 3kr4 s ILE 271 Ca -0.00 -0.46 -0.26 0.00 -1.41 0.00 0.00 60.65 58.52 3kr4 s ILE 271 Cb -0.15 -0.79 -0.09 0.00 0.13 0.00 0.00 42.46 41.56 3kr4 s ILE 271 CO 0.00 -0.25 1.32 0.20 -1.91 0.00 0.00 174.94 174.30 3kr4 s ASN 272 N -1.60 6.33 -1.33 4.50 0.01 -1.26 -2.18 114.94 119.41 3kr4 s ASN 272 Ca -0.10 2.70 -0.00 0.00 -0.71 0.00 0.00 52.86 54.75 3kr4 s ASN 272 Cb -0.03 -2.64 -0.00 0.00 0.41 0.00 0.00 41.25 38.99 3kr4 s ASN 272 CO 0.02 -0.84 0.63 0.59 -1.51 0.00 0.00 177.10 175.98 3kr4 n ASN 273 N 0.19 -0.97 -0.16 -1.22 3.02 -1.26 -4.82 115.26 110.04 3kr4 n ASN 273 Ca 0.03 -0.87 0.15 0.00 -0.03 0.00 0.00 54.58 53.86 3kr4 n ASN 273 Cb 0.43 -3.80 0.50 0.00 -0.61 0.00 0.00 39.78 36.31 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 0.86 2.10 -0.27 5.41 0.00 -1.86 -2.08 119.26 123.43 3kr4 h ALA 274 Ca -0.62 -0.00 0.02 0.00 0.00 0.00 0.00 54.91 54.31 3kr4 h ALA 274 Cb 1.36 -0.06 -0.01 0.00 0.00 0.00 0.00 17.79 19.08 3kr4 h ALA 274 CO 0.58 -0.30 0.18 -0.44 0.00 0.00 0.00 179.25 179.27 3kr4 h ASP 275 N 0.42 0.25 1.98 0.00 3.32 -1.91 -0.30 116.42 120.17 3kr4 h ASP 275 Ca 0.36 -0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.40 3kr4 h ASP 275 Cb 0.81 -0.06 0.00 0.00 0.22 0.00 0.00 39.33 40.30 3kr4 h ASP 275 CO -0.11 0.18 -0.01 0.71 -1.72 0.00 0.00 179.24 178.29 3kr4 h THR 276 N 0.30 0.00 0.00 0.35 1.35 -1.74 -3.30 112.91 109.87 3kr4 h THR 276 Ca 0.10 -0.99 -0.09 0.00 -0.55 0.00 0.00 66.41 64.89 3kr4 h THR 276 Cb 0.06 1.98 -0.02 0.00 -1.73 0.00 0.00 68.15 68.44 3kr4 h THR 276 CO -0.02 0.00 -1.18 1.88 -0.25 0.00 0.00 175.52 175.95 3kr4 h TYR 277 N 0.00 0.00 -0.75 4.73 0.05 -1.16 -3.39 116.97 116.46 3kr4 h TYR 277 Ca 0.00 0.00 0.03 0.00 0.05 0.00 0.00 58.73 58.81 3kr4 h TYR 277 Cb 0.99 0.00 -0.04 0.00 1.01 0.00 0.00 36.73 38.69 3kr4 h TYR 277 CO 0.00 0.32 0.49 0.87 -1.05 0.00 0.00 178.16 178.80 3kr4 h LYS 278 N 0.00 0.89 0.00 4.88 1.57 -1.46 -0.31 116.57 122.15 3kr4 h LYS 278 Ca -0.09 -0.05 -0.00 0.00 -1.87 0.00 0.00 60.65 58.64 3kr4 h LYS 278 Cb 1.32 -0.20 -0.00 0.00 0.08 0.00 0.00 32.23 33.43 3kr4 h LYS 278 CO 0.03 0.59 -0.01 0.93 -0.57 0.00 0.00 179.45 180.41 3kr4 h GLU 279 N 0.92 0.00 0.00 3.15 4.39 -1.80 -2.09 114.58 119.16 3kr4 h GLU 279 Ca 0.30 0.00 0.00 0.00 0.34 0.00 0.00 59.36 60.00 3kr4 h GLU 279 Cb 0.04 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 28.69 3kr4 h GLU 279 CO -0.08 0.01 0.00 0.93 -1.16 0.00 0.00 179.01 178.71 3kr4 h GLU 280 N 0.00 0.00 0.42 2.33 4.39 -1.31 -3.29 114.58 117.12 3kr4 h GLU 280 Ca -0.00 0.00 -0.02 0.00 0.34 0.00 0.00 59.36 59.68 3kr4 h GLU 280 Cb 0.02 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 28.68 3kr4 h GLU 280 CO 0.00 0.00 -0.20 0.28 -1.16 0.00 0.00 179.01 177.93 3kr4 h VAL 281 N 0.00 0.56 0.00 3.13 2.07 -1.45 0.13 116.25 120.69 3kr4 h VAL 281 Ca 0.00 -0.35 -0.13 0.00 0.82 0.00 0.00 66.70 67.05 3kr4 h VAL 281 Cb 0.44 0.72 -0.02 0.00 -1.52 0.00 0.00 31.29 30.91 3kr4 h VAL 281 CO 0.00 0.06 -0.60 -0.33 0.02 0.00 0.00 177.57 176.73 3kr4 h GLU 282 N -0.78 0.00 -0.54 1.57 4.39 -1.76 -1.59 114.58 115.86 3kr4 h GLU 282 Ca -0.06 0.00 -0.00 0.00 0.34 0.00 0.00 59.36 59.64 3kr4 h GLU 282 Cb 0.53 0.00 -0.03 0.00 -0.10 0.00 0.00 28.75 29.16 3kr4 h GLU 282 CO 0.09 0.60 0.33 -0.22 -1.16 0.00 0.00 179.01 178.65 3kr4 h LYS 283 N 0.00 0.74 -0.56 2.33 3.64 -1.62 -1.28 116.57 119.83 3kr4 h LYS 283 Ca -0.01 -0.07 -0.03 0.00 -1.27 0.00 0.00 60.65 59.28 3kr4 h LYS 283 Cb 1.15 -0.15 -0.03 0.00 -0.41 0.00 0.00 32.23 32.78 3kr4 h LYS 283 CO 0.08 0.54 0.24 0.00 -2.27 0.00 0.00 179.45 178.03 3kr4 h ALA 284 N 1.16 1.37 -0.30 5.00 0.00 -0.28 -0.65 119.26 125.57 3kr4 h ALA 284 Ca 0.20 -0.14 -0.07 0.00 0.00 0.00 0.00 54.91 54.90 3kr4 h ALA 284 Cb -0.01 -0.23 -0.01 0.00 0.00 0.00 0.00 17.79 17.54 3kr4 h ALA 284 CO -0.04 0.48 -0.08 -0.09 0.00 0.00 0.00 179.25 179.53 3kr4 h ARG 285 N 0.79 0.58 -0.31 0.00 9.65 -0.99 0.29 114.38 124.40 3kr4 h ARG 285 Ca 0.19 -0.23 -0.00 0.00 -1.10 0.00 0.00 59.98 58.84 3kr4 h ARG 285 Cb 0.13 -0.03 -0.01 0.00 -1.39 0.00 0.00 29.97 28.66 3kr4 h ARG 285 CO -0.02 0.78 0.17 0.28 2.80 0.00 0.00 179.97 183.98 3kr4 h VAL 286 N 0.35 1.12 -0.58 0.20 2.07 -1.03 -2.09 116.25 116.30 3kr4 h VAL 286 Ca 0.08 -0.32 -0.02 0.00 0.82 0.00 0.00 66.70 67.26 3kr4 h VAL 286 Cb 0.57 0.78 -0.03 0.00 -1.52 0.00 0.00 31.29 31.09 3kr4 h VAL 286 CO 0.03 0.12 0.29 1.88 0.02 0.00 0.00 177.57 179.92 3kr4 h TYR 287 N 0.38 0.82 -0.32 1.57 -1.99 -0.98 -0.43 116.97 116.01 3kr4 h TYR 287 Ca 0.11 -0.03 0.05 0.00 2.00 0.00 0.00 58.73 60.85 3kr4 h TYR 287 Cb 0.05 -0.26 -0.04 0.00 2.00 0.00 0.00 36.73 38.48 3kr4 h TYR 287 CO -0.03 0.61 0.06 -0.92 -0.00 0.00 0.00 178.16 177.88 3kr4 h TYR 288 N 0.78 0.09 -0.52 4.88 3.20 -0.36 -1.94 116.97 123.10 3kr4 h TYR 288 Ca 0.20 0.02 -0.11 0.00 3.14 0.00 0.00 58.73 61.98 3kr4 h TYR 288 Cb 0.09 0.01 -0.02 0.00 1.54 0.00 0.00 36.73 38.35 3kr4 h TYR 288 CO -0.01 0.01 -0.10 0.35 -1.64 0.00 0.00 178.16 176.78 3kr4 h PHE 289 N 0.17 1.10 -0.96 -3.82 3.57 -0.86 0.17 116.94 116.30 3kr4 h PHE 289 Ca 0.15 -0.23 0.04 0.00 3.53 0.00 0.00 57.97 61.46 3kr4 h PHE 289 Cb 0.17 -0.27 -0.06 0.00 2.79 0.00 0.00 35.95 38.58 3kr4 h PHE 289 CO -0.18 1.03 0.62 0.78 -2.23 0.00 0.00 178.31 178.33 3kr4 h GLY 290 N 0.85 1.41 1.82 2.40 0.00 -0.99 0.37 103.07 108.93 3kr4 h GLY 290 Ca 0.13 -0.47 -0.21 0.00 0.00 0.00 0.00 47.33 46.78 3kr4 h GLY 290 CO 0.05 0.40 -0.97 0.00 0.00 0.00 0.00 176.54 176.02 3kr4 h THR 291 N 1.20 1.55 -0.03 4.70 1.03 -1.08 -1.97 112.91 118.32 3kr4 h THR 291 Ca 0.38 -2.90 -0.21 0.00 -0.01 0.00 0.00 66.41 63.68 3kr4 h THR 291 Cb 0.01 2.65 -0.00 0.00 -1.07 0.00 0.00 68.15 69.74 3kr4 h THR 291 CO -0.13 0.84 -0.86 0.22 -0.01 0.00 0.00 175.52 175.59 3kr4 h TYR 292 N 0.07 0.58 -0.15 0.00 3.20 -0.39 -0.86 116.97 119.42 3kr4 h TYR 292 Ca -0.05 -0.29 0.00 0.00 3.14 0.00 0.00 58.73 61.52 3kr4 h TYR 292 Cb 1.65 -0.08 -0.01 0.00 1.54 0.00 0.00 36.73 39.83 3kr4 h TYR 292 CO 0.03 1.09 0.10 -0.92 -1.64 0.00 0.00 178.16 176.81 3kr4 h TYR 293 N 0.25 0.19 -0.09 -3.82 3.20 -0.23 -0.29 116.97 116.18 3kr4 h TYR 293 Ca -0.06 0.00 0.04 0.00 3.14 0.00 0.00 58.73 61.85 3kr4 h TYR 293 Cb 1.47 -0.06 -0.05 0.00 1.54 0.00 0.00 36.73 39.63 3kr4 h TYR 293 CO 0.05 0.14 -0.19 0.00 -1.64 0.00 0.00 178.16 176.53 3kr4 h ALA 294 N 1.04 -0.16 -0.84 1.82 0.00 -1.26 -2.13 119.26 117.73 3kr4 h ALA 294 Ca 0.05 0.03 0.18 0.00 0.00 0.00 0.00 54.91 55.18 3kr4 h ALA 294 Cb 0.00 0.36 -0.11 0.00 0.00 0.00 0.00 17.79 18.03 3kr4 h ALA 294 CO -0.01 -0.65 0.35 1.03 0.00 0.00 0.00 179.25 179.97 3kr4 h SER 295 N -0.26 0.30 -0.66 0.00 0.87 -0.91 -0.85 113.55 112.05 3kr4 h SER 295 Ca 0.08 0.13 -0.02 0.00 -1.23 0.00 0.00 61.79 60.76 3kr4 h SER 295 Cb 0.38 0.11 -0.03 0.00 -0.44 0.00 0.00 62.40 62.42 3kr4 h SER 295 CO -0.24 0.05 0.34 1.56 -0.53 0.00 0.00 176.83 178.01 3kr4 h GLN 296 N 0.43 0.94 -0.42 2.24 4.20 -0.64 0.58 115.11 122.43 3kr4 h GLN 296 Ca 0.49 -0.12 -0.06 0.00 0.06 0.00 0.00 58.65 59.02 3kr4 h GLN 296 Cb 0.85 -0.18 -0.02 0.00 0.30 0.00 0.00 27.48 28.44 3kr4 h GLN 296 CO -0.48 0.73 0.02 -0.07 -0.67 0.00 0.00 178.83 178.36 3kr4 h LEU 297 N 0.91 0.72 -0.05 1.46 3.38 -0.70 -2.21 115.31 118.82 3kr4 h LEU 297 Ca 0.23 -0.30 -0.01 0.00 0.09 0.00 0.00 57.88 57.90 3kr4 h LEU 297 Cb 0.08 -0.19 -0.00 0.00 0.09 0.00 0.00 40.66 40.64 3kr4 h LEU 297 CO -0.03 0.84 0.00 0.40 0.09 0.00 0.00 178.44 179.73 3kr4 h ILE 298 N 0.57 1.25 -0.19 1.22 2.04 -0.99 -3.04 117.51 118.38 3kr4 h ILE 298 Ca 0.12 -0.75 -0.01 0.00 1.00 0.00 0.00 64.86 65.21 3kr4 h ILE 298 Cb 0.46 1.66 -0.01 0.00 -0.74 0.00 0.00 36.82 38.18 3kr4 h ILE 298 CO 0.02 0.21 0.05 0.00 0.00 0.00 0.00 178.15 178.42 3kr4 h ALA 299 N 0.72 1.75 -2.49 1.87 0.00 -0.95 -3.40 119.26 116.75 3kr4 h ALA 299 Ca 0.01 -0.07 -0.53 0.00 0.00 0.00 0.00 54.91 54.32 3kr4 h ALA 299 Cb 0.33 -0.08 0.03 0.00 0.00 0.00 0.00 17.79 18.06 3kr4 h ALA 299 CO 0.00 0.20 1.03 0.00 0.00 0.00 0.00 179.25 180.49 3kr4 s ALA 300 N -5.10 3.73 1.01 0.00 0.00 -0.83 -4.94 121.76 115.63 3kr4 s ALA 300 Ca -0.06 1.33 -0.12 0.00 0.00 0.00 0.00 51.96 53.10 3kr4 s ALA 300 Cb 0.17 -3.72 0.20 0.00 0.00 0.00 0.00 23.12 19.77 3kr4 s ALA 300 CO 0.71 -1.12 1.08 -2.14 0.00 0.00 0.00 175.76 174.29 3kr4 s PRO 301 N 2.51 0.29 0.43 0.00 0.02 -1.26 -4.54 135.00 132.45 3kr4 s PRO 301 Ca 0.76 0.81 0.23 0.00 0.02 0.00 0.00 61.00 62.83 3kr4 s PRO 301 Cb -0.43 -1.70 0.85 0.00 0.02 0.00 0.00 34.50 33.24 3kr4 s PRO 301 CO 0.34 -2.90 1.80 0.77 -0.33 0.00 0.00 177.00 176.67 3kr4 h SER 302 N -2.03 0.00 0.41 2.53 0.02 -1.82 0.19 113.55 112.86 3kr4 h SER 302 Ca -0.54 0.00 -0.09 0.00 -0.84 0.00 0.00 61.79 60.32 3kr4 h SER 302 Cb 1.31 0.00 -0.01 0.00 0.14 0.00 0.00 62.40 63.84 3kr4 h SER 302 CO 0.53 0.25 -0.42 -0.55 -1.14 0.00 0.00 176.83 175.49 3kr4 h ASN 303 N 0.00 0.01 0.06 3.07 -1.07 -1.93 -3.30 115.58 112.42 3kr4 h ASN 303 Ca -0.00 -0.00 -0.19 0.00 0.07 0.00 0.00 56.30 56.17 3kr4 h ASN 303 Cb 0.80 -0.00 -0.01 0.00 -2.07 0.00 0.00 38.32 37.04 3kr4 h ASN 303 CO 0.03 0.43 -0.97 1.88 0.07 0.00 0.00 177.43 178.87 3kr4 h TYR 304 N 0.01 0.25 -3.23 4.14 0.05 -1.56 -3.41 116.97 113.22 3kr4 h TYR 304 Ca -0.00 -0.18 -0.74 0.00 0.05 0.00 0.00 58.73 57.85 3kr4 h TYR 304 Cb 0.75 -0.01 -0.27 0.00 1.01 0.00 0.00 36.73 38.21 3kr4 h TYR 304 CO 0.00 1.38 -0.30 0.00 -1.05 0.00 0.00 178.16 178.19 3kr4 s ASN 306 N 3.04 2.53 0.50 0.00 2.20 -1.26 -4.35 114.94 117.59 3kr4 s ASN 306 Ca 0.05 -1.56 0.15 0.00 -0.94 0.00 0.00 52.86 50.56 3kr4 s ASN 306 Cb -0.27 0.30 1.20 0.00 -2.00 0.00 0.00 41.25 40.48 3kr4 s ASN 306 CO 0.01 -0.82 2.13 -0.65 -2.94 0.00 0.00 177.10 174.83 3kr4 h PRO 307 N 1.94 0.10 0.05 3.55 0.11 -1.87 -0.31 132.00 135.57 3kr4 h PRO 307 Ca -0.37 -0.01 -0.09 0.00 0.11 0.00 0.00 66.00 65.64 3kr4 h PRO 307 Cb 1.26 -0.02 0.01 0.00 0.11 0.00 0.00 31.00 32.36 3kr4 h PRO 307 CO 0.61 0.07 -0.37 0.28 -0.21 0.00 0.00 178.00 178.37 3kr4 h VAL 308 N 0.10 1.61 0.00 3.15 2.07 -1.95 -2.72 116.25 118.51 3kr4 h VAL 308 Ca 0.04 -2.28 -0.10 0.00 0.82 0.00 0.00 66.70 65.18 3kr4 h VAL 308 Cb 0.02 3.11 -0.01 0.00 -1.52 0.00 0.00 31.29 32.88 3kr4 h VAL 308 CO -0.01 0.62 -0.49 0.77 0.02 0.00 0.00 177.57 178.48 3kr4 h SER 309 N -0.60 0.00 -0.20 0.57 4.64 -1.80 -1.05 113.55 115.11 3kr4 h SER 309 Ca -0.06 0.00 -0.11 0.00 -0.47 0.00 0.00 61.79 61.15 3kr4 h SER 309 Cb 1.23 0.00 -0.00 0.00 -0.31 0.00 0.00 62.40 63.32 3kr4 h SER 309 CO 0.07 0.49 -0.32 0.25 -0.87 0.00 0.00 176.83 176.45 3kr4 h LEU 310 N 0.00 0.62 -0.88 5.97 6.46 -1.16 -0.95 115.31 125.37 3kr4 h LEU 310 Ca -0.00 -0.53 -0.12 0.00 -0.12 0.00 0.00 57.88 57.11 3kr4 h LEU 310 Cb 0.88 -0.18 -0.01 0.00 -0.73 0.00 0.00 40.66 40.61 3kr4 h LEU 310 CO 0.06 1.03 -0.50 0.77 -0.62 0.00 0.00 178.44 179.19 3kr4 h SER 311 N 0.23 0.15 -0.64 1.25 4.64 -1.40 -2.16 113.55 115.62 3kr4 h SER 311 Ca 0.01 -0.07 -0.01 0.00 -0.47 0.00 0.00 61.79 61.25 3kr4 h SER 311 Cb 0.91 -0.04 -0.03 0.00 -0.31 0.00 0.00 62.40 62.93 3kr4 h SER 311 CO 0.07 0.63 0.37 0.78 -0.87 0.00 0.00 176.83 177.82 3kr4 h ASN 312 N 0.11 0.79 -0.97 4.97 2.35 -1.11 -1.83 115.58 119.89 3kr4 h ASN 312 Ca 0.00 -0.07 0.03 0.00 -0.55 0.00 0.00 56.30 55.71 3kr4 h ASN 312 Cb 0.93 -0.20 -0.05 0.00 0.05 0.00 0.00 38.32 39.04 3kr4 h ASN 312 CO 0.07 0.63 0.64 0.00 -1.65 0.00 0.00 177.43 177.12 3kr4 h ALA 313 N 1.19 1.27 -0.58 -0.83 0.00 -1.01 -2.43 119.26 116.87 3kr4 h ALA 313 Ca 0.23 -0.05 -0.11 0.00 0.00 0.00 0.00 54.91 54.98 3kr4 h ALA 313 Cb 0.00 -0.36 -0.02 0.00 0.00 0.00 0.00 17.79 17.41 3kr4 h ALA 313 CO -0.04 0.55 -0.05 0.00 0.00 0.00 0.00 179.25 179.71 3kr4 h ALA 314 N 1.39 0.79 -0.58 0.00 0.00 -1.07 -0.04 119.26 119.75 3kr4 h ALA 314 Ca 0.38 -0.33 -0.01 0.00 0.00 0.00 0.00 54.91 54.95 3kr4 h ALA 314 Cb -0.05 -0.21 -0.03 0.00 0.00 0.00 0.00 17.79 17.51 3kr4 h ALA 314 CO -0.11 0.67 0.33 0.28 0.00 0.00 0.00 179.25 180.41 3kr4 h VAL 315 N 0.95 1.18 -0.64 0.00 2.07 -1.20 0.64 116.25 119.26 3kr4 h VAL 315 Ca 0.16 -0.45 -0.09 0.00 0.82 0.00 0.00 66.70 67.14 3kr4 h VAL 315 Cb 0.62 0.43 -0.02 0.00 -1.52 0.00 0.00 31.29 30.79 3kr4 h VAL 315 CO 0.04 0.20 0.05 -0.08 0.02 0.00 0.00 177.57 177.80 3kr4 h GLU 316 N 0.78 1.09 -0.61 1.57 4.81 -0.94 0.29 114.58 121.57 3kr4 h GLU 316 Ca 0.20 -0.32 -0.01 0.00 -0.13 0.00 0.00 59.36 59.10 3kr4 h GLU 316 Cb 0.02 -0.11 -0.03 0.00 0.63 0.00 0.00 28.75 29.26 3kr4 h GLU 316 CO -0.03 1.03 0.33 1.25 -0.73 0.00 0.00 179.01 180.85 3kr4 h LEU 317 N 1.01 0.77 -0.75 1.64 5.85 -0.64 -1.30 115.31 121.89 3kr4 h LEU 317 Ca 0.19 -0.10 -0.09 0.00 0.84 0.00 0.00 57.88 58.71 3kr4 h LEU 317 Cb 0.50 -0.20 -0.02 0.00 0.37 0.00 0.00 40.66 41.31 3kr4 h LEU 317 CO 0.02 0.65 -0.07 0.00 -0.34 0.00 0.00 178.44 178.71 3kr4 h ALA 318 N 1.15 0.94 -0.40 1.25 0.00 -0.44 -1.94 119.26 119.82 3kr4 h ALA 318 Ca 0.21 -0.31 -0.01 0.00 0.00 0.00 0.00 54.91 54.80 3kr4 h ALA 318 Cb 0.06 -0.19 -0.02 0.00 0.00 0.00 0.00 17.79 17.64 3kr4 h ALA 318 CO -0.03 0.62 0.22 1.96 0.00 0.00 0.00 179.25 182.02 3kr4 h GLN 319 N 0.81 0.56 0.00 0.00 4.20 -0.79 0.19 115.11 120.08 3kr4 h GLN 319 Ca 0.14 -0.07 -0.05 0.00 0.06 0.00 0.00 58.65 58.74 3kr4 h GLN 319 Cb 0.57 -0.11 -0.01 0.00 0.30 0.00 0.00 27.48 28.24 3kr4 h GLN 319 CO 0.03 0.46 -0.22 0.87 -0.67 0.00 0.00 178.83 179.30 3kr4 h LYS 320 N 0.51 0.00 -0.02 1.46 1.57 -0.96 -3.01 116.57 116.13 3kr4 h LYS 320 Ca 0.14 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.92 3kr4 h LYS 320 Cb 0.07 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.38 3kr4 h LYS 320 CO -0.02 0.22 -0.23 1.28 -0.57 0.00 0.00 179.45 180.13 3kr4 n LEU 321 N -4.22 2.49 -2.94 2.94 4.77 -0.75 -4.98 117.00 114.31 3kr4 n LEU 321 Ca -0.02 -0.88 -0.22 0.00 -0.03 0.00 0.00 56.01 54.86 3kr4 n LEU 321 Cb 0.28 0.00 0.04 0.00 -2.33 0.00 0.00 43.42 41.41 3kr4 n LEU 321 CO 0.36 0.44 0.02 -0.46 -1.33 0.00 0.00 177.39 176.42 3kr4 n ASN 322 N 0.66 -6.01 -4.83 -1.43 0.23 -0.27 -4.94 115.26 98.67 3kr4 n ASN 322 Ca 0.11 -0.29 -0.35 0.00 -0.53 0.00 0.00 54.58 53.52 3kr4 n ASN 322 Cb 0.53 -4.81 -0.06 0.00 -2.08 0.00 0.00 39.78 33.35 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 -6.48 4.28 0.36 -4.53 1.43 0.49 -5.03 118.68 109.21 3kr4 s LEU 323 Ca 0.31 1.35 -0.28 0.00 -1.03 0.00 0.00 54.13 54.48 3kr4 s LEU 323 Cb -0.14 -3.66 -0.10 0.00 0.03 0.00 0.00 46.19 42.33 3kr4 s LEU 323 CO 0.38 -0.01 1.34 -0.70 0.23 0.00 0.00 176.35 177.59 3kr4 s GLU 324 N -2.19 4.18 0.01 1.70 -6.30 -1.07 -4.56 118.70 110.46 3kr4 s GLU 324 Ca 0.45 2.27 -0.11 0.00 -2.50 0.00 0.00 54.97 55.07 3kr4 s GLU 324 Cb -0.15 -2.95 0.01 0.00 0.00 0.00 0.00 34.13 31.04 3kr4 s GLU 324 CO 0.20 -0.36 0.23 1.52 0.02 0.00 0.00 175.26 176.88 3kr4 s TYR 325 N -1.18 -0.06 -0.15 5.30 -0.85 -1.26 -0.33 117.35 118.82 3kr4 s TYR 325 Ca 0.52 0.02 -0.07 0.00 -0.52 0.00 0.00 57.07 57.02 3kr4 s TYR 325 Cb -0.41 0.03 0.06 0.00 0.38 0.00 0.00 41.96 42.02 3kr4 s TYR 325 CO 0.54 -0.38 0.35 0.21 -1.52 0.00 0.00 175.55 174.75 3kr4 s LYS 326 N -1.68 0.30 -0.22 -3.49 2.20 -0.33 -5.01 119.74 111.51 3kr4 s LYS 326 Ca -0.12 0.74 -0.05 0.00 -0.36 0.00 0.00 55.97 56.18 3kr4 s LYS 326 Cb -0.05 -0.01 -0.02 0.00 -1.51 0.00 0.00 37.83 36.25 3kr4 s LYS 326 CO 0.01 -0.19 0.00 0.42 -0.36 0.00 0.00 175.35 175.24 3kr4 s ILE 327 N 1.65 3.81 -0.12 5.43 -1.09 -1.26 -1.25 121.20 128.38 3kr4 s ILE 327 Ca -0.07 -0.35 -0.21 0.00 -2.23 0.00 0.00 60.65 57.79 3kr4 s ILE 327 Cb -0.10 -2.75 -0.04 0.00 -1.58 0.00 0.00 42.46 38.00 3kr4 s ILE 327 CO -0.11 0.40 0.60 -0.76 -1.23 0.00 0.00 174.94 173.83 3kr4 s LEU 328 N 1.39 4.26 0.00 2.97 1.02 0.05 -4.88 118.68 123.49 3kr4 s LEU 328 Ca 0.05 0.96 0.01 0.00 0.02 0.00 0.00 54.13 55.17 3kr4 s LEU 328 Cb -0.15 -2.89 0.10 0.00 0.02 0.00 0.00 46.19 43.28 3kr4 s LEU 328 CO 0.00 -0.10 0.69 0.61 0.02 0.00 0.00 176.35 177.57 3kr4 n GLY 329 N 3.32 0.89 0.36 -3.19 0.00 -1.26 -1.19 105.19 104.11 3kr4 n GLY 329 Ca -0.04 -2.04 0.07 0.00 0.00 0.00 0.00 46.02 44.01 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 -0.44 0.91 -0.56 1.61 2.07 -1.97 -0.41 116.25 117.46 3kr4 h VAL 330 Ca -0.23 -0.33 -0.09 0.00 0.82 0.00 0.00 66.70 66.87 3kr4 h VAL 330 Cb 0.87 -0.13 -0.02 0.00 -1.52 0.00 0.00 31.29 30.49 3kr4 h VAL 330 CO 0.26 0.18 0.00 0.50 0.02 0.00 0.00 177.57 178.52 3kr4 h LYS 331 N 0.96 0.98 -0.10 1.57 3.11 -1.96 0.15 116.57 121.28 3kr4 h LYS 331 Ca 0.49 -0.31 -0.17 0.00 -2.81 0.00 0.00 60.65 57.85 3kr4 h LYS 331 Cb 0.49 -0.09 -0.01 0.00 -1.00 0.00 0.00 32.23 31.62 3kr4 h LYS 331 CO -0.27 0.98 -0.66 0.93 -2.81 0.00 0.00 179.45 177.63 3kr4 h GLU 332 N 0.86 0.39 -0.24 1.90 5.08 -1.83 -2.10 114.58 118.64 3kr4 h GLU 332 Ca 0.16 -0.28 -0.13 0.00 -1.00 0.00 0.00 59.36 58.10 3kr4 h GLU 332 Cb 0.54 0.05 -0.01 0.00 0.50 0.00 0.00 28.75 29.83 3kr4 h GLU 332 CO 0.03 0.91 -0.41 -0.07 -1.00 0.00 0.00 179.01 178.47 3kr4 h LEU 333 N 0.28 0.60 -0.20 1.33 3.38 -0.53 -1.19 115.31 118.97 3kr4 h LEU 333 Ca -0.02 -0.27 -0.00 0.00 0.09 0.00 0.00 57.88 57.68 3kr4 h LEU 333 Cb 1.20 -0.17 -0.01 0.00 0.09 0.00 0.00 40.66 41.78 3kr4 h LEU 333 CO 0.11 0.94 0.11 -0.33 0.09 0.00 0.00 178.44 179.36 3kr4 h GLU 334 N 0.46 0.28 -0.98 1.13 5.08 -0.64 -1.91 114.58 118.00 3kr4 h GLU 334 Ca 0.04 -0.03 0.10 0.00 -1.00 0.00 0.00 59.36 58.46 3kr4 h GLU 334 Cb 0.91 -0.06 -0.07 0.00 0.50 0.00 0.00 28.75 30.03 3kr4 h GLU 334 CO 0.08 0.27 0.63 0.93 -1.00 0.00 0.00 179.01 179.91 3kr4 h GLU 335 N 0.23 1.01 0.00 2.33 3.07 -1.16 -0.35 114.58 119.70 3kr4 h GLU 335 Ca 0.07 -0.06 0.00 0.00 -0.50 0.00 0.00 59.36 58.87 3kr4 h GLU 335 Cb 0.06 -0.23 0.00 0.00 -0.84 0.00 0.00 28.75 27.75 3kr4 h GLU 335 CO -0.01 0.67 0.00 1.28 -1.40 0.00 0.00 179.01 179.54 3kr4 n LEU 336 N -4.56 0.00 -2.11 1.33 4.77 -0.47 -4.92 117.00 111.05 3kr4 n LEU 336 Ca 0.17 0.16 -0.16 0.00 -0.03 0.00 0.00 56.01 56.15 3kr4 n LEU 336 Cb 0.29 -0.16 0.01 0.00 -2.33 0.00 0.00 43.42 41.23 3kr4 n LEU 336 CO 0.30 -0.01 -0.09 0.29 -1.33 0.00 0.00 177.39 176.54 3kr4 n LYS 337 N -1.16 -2.66 -1.66 3.23 5.02 -0.14 -4.70 118.16 116.08 3kr4 n LYS 337 Ca 0.17 0.72 -0.41 0.00 -2.02 0.00 0.00 58.31 56.77 3kr4 n LYS 337 Cb 0.17 -5.12 -0.01 0.00 -0.02 0.00 0.00 35.03 30.05 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 -2.92 3.09 0.09 1.97 2.81 -0.84 -2.71 117.12 118.60 3kr4 n MET 338 Ca -0.13 -2.56 -0.02 0.00 -1.81 0.00 0.00 57.70 53.18 3kr4 n MET 338 Cb 0.61 -3.16 0.22 0.00 -0.71 0.00 0.00 33.22 30.18 3kr4 n MET 338 CO 0.00 0.00 0.00 0.78 1.51 0.00 0.00 175.97 178.26 3kr4 h GLY 339 N 9.20 0.27 0.55 3.03 0.00 -1.78 -0.64 103.07 113.69 3kr4 h GLY 339 Ca 0.63 -0.26 -0.01 0.00 0.00 0.00 0.00 47.33 47.70 3kr4 h GLY 339 CO 1.85 0.24 -0.09 0.00 0.00 0.00 0.00 176.54 178.54 3kr4 h ALA 340 N 1.36 -0.24 -0.08 3.60 0.00 -1.84 -2.02 119.26 120.05 3kr4 h ALA 340 Ca 0.02 -0.21 0.03 0.00 0.00 0.00 0.00 54.91 54.75 3kr4 h ALA 340 Cb 0.83 0.09 -0.03 0.00 0.00 0.00 0.00 17.79 18.69 3kr4 h ALA 340 CO 0.07 -0.41 -0.08 -0.92 0.00 0.00 0.00 179.25 177.91 3kr4 h TYR 341 N -0.70 -0.21 -0.07 0.00 3.20 -1.60 -2.91 116.97 114.69 3kr4 h TYR 341 Ca -0.02 0.01 -0.02 0.00 3.14 0.00 0.00 58.73 61.84 3kr4 h TYR 341 Cb 0.49 0.10 -0.01 0.00 1.54 0.00 0.00 36.73 38.86 3kr4 h TYR 341 CO 0.06 -0.13 -0.03 -0.07 -1.64 0.00 0.00 178.16 176.35 3kr4 h LEU 342 N -0.11 0.09 -0.69 2.82 3.38 -1.19 -2.73 115.31 116.88 3kr4 h LEU 342 Ca 0.06 -0.01 -0.02 0.00 0.09 0.00 0.00 57.88 58.00 3kr4 h LEU 342 Cb 0.20 -0.02 -0.03 0.00 0.09 0.00 0.00 40.66 40.89 3kr4 h LEU 342 CO -0.14 0.14 0.34 0.28 0.09 0.00 0.00 178.44 179.14 3kr4 h SER 343 N 0.10 0.90 -0.39 -0.43 0.02 -1.16 -2.96 113.55 109.62 3kr4 h SER 343 Ca 0.02 -0.13 0.00 0.00 -0.84 0.00 0.00 61.79 60.85 3kr4 h SER 343 Cb 0.12 -0.23 -0.02 0.00 0.14 0.00 0.00 62.40 62.41 3kr4 h SER 343 CO 0.00 0.77 0.26 0.58 -1.14 0.00 0.00 176.83 177.31 3kr4 h VAL 344 N 0.96 1.10 0.00 2.27 2.07 -1.38 -2.67 116.25 118.60 3kr4 h VAL 344 Ca 0.24 -0.19 0.00 0.00 0.82 0.00 0.00 66.70 67.56 3kr4 h VAL 344 Cb 0.11 0.53 0.00 0.00 -1.52 0.00 0.00 31.29 30.41 3kr4 h VAL 344 CO -0.03 0.10 0.00 0.61 0.02 0.00 0.00 177.57 178.27 3kr4 n GLY 345 N -1.19 -1.00 0.33 2.17 0.00 -1.15 -4.26 105.19 100.09 3kr4 n GLY 345 Ca 0.00 -0.13 0.01 0.00 0.00 0.00 0.00 46.02 45.90 3kr4 n GLY 345 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 3kr4 h LYS 346 N 0.00 0.87 -0.37 1.61 1.57 -1.31 -2.22 116.57 116.71 3kr4 h LYS 346 Ca 0.00 -0.07 0.00 0.00 -1.87 0.00 0.00 60.65 58.71 3kr4 h LYS 346 Cb 0.00 -0.19 0.00 0.00 0.08 0.00 0.00 32.23 32.12 3kr4 h LYS 346 CO 0.00 0.60 0.00 0.41 -0.57 0.00 0.00 179.45 179.89 3kr4 n GLY 347 N -1.37 0.69 3.87 3.86 0.00 -1.25 -4.46 105.19 106.54 3kr4 n GLY 347 Ca 0.07 -0.37 -0.31 0.00 0.00 0.00 0.00 46.02 45.41 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 -0.95 6.12 0.19 1.61 0.15 -0.84 -4.43 113.70 115.56 3kr4 s SER 348 Ca 0.22 0.21 0.25 0.00 0.70 0.00 0.00 55.95 57.34 3kr4 s SER 348 Cb 0.12 -1.83 0.90 0.00 -1.71 0.00 0.00 66.02 63.50 3kr4 s SER 348 CO 0.15 0.20 1.76 1.15 1.20 0.00 0.00 173.24 177.69 3kr4 n MET 349 N 0.52 0.20 -3.44 5.44 0.00 -1.26 -4.72 117.12 113.86 3kr4 n MET 349 Ca -0.08 0.26 -0.37 0.00 0.00 0.00 0.00 57.70 57.52 3kr4 n MET 349 Cb 0.52 -1.78 -0.07 0.00 0.00 0.00 0.00 33.22 31.89 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 3.47 0.44 3.17 1.51 -1.26 -4.91 117.35 116.63 3kr4 s TYR 350 Ca 0.09 0.71 -0.25 0.00 -1.01 0.00 0.00 57.07 56.61 3kr4 s TYR 350 Cb 0.12 -2.44 -0.08 0.00 -0.11 0.00 0.00 41.96 39.45 3kr4 s TYR 350 CO 0.51 0.19 1.33 -2.14 -1.11 0.00 0.00 175.55 174.33 3kr4 s PRO 351 N 0.59 3.76 0.32 -1.71 0.02 -1.26 -4.84 135.00 131.87 3kr4 s PRO 351 Ca 0.20 2.20 -0.29 0.00 0.02 0.00 0.00 61.00 63.14 3kr4 s PRO 351 Cb -0.14 -2.63 -0.13 0.00 0.02 0.00 0.00 34.50 31.63 3kr4 s PRO 351 CO 0.07 -0.68 1.32 0.09 -0.33 0.00 0.00 177.00 177.47 3kr4 n ASN 352 N -0.17 2.78 -3.87 2.53 4.13 -1.26 -4.49 115.26 114.91 3kr4 n ASN 352 Ca 0.05 1.19 -0.23 0.00 1.68 0.00 0.00 54.58 57.28 3kr4 n ASN 352 Cb 0.44 -1.47 -0.17 0.00 -1.54 0.00 0.00 39.78 37.03 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 -1.53 0.97 -0.26 3.52 -0.14 -1.00 -4.09 119.74 117.22 3kr4 s LYS 353 Ca 0.58 -0.09 -0.08 0.00 -1.36 0.00 0.00 55.97 55.02 3kr4 s LYS 353 Cb -0.58 -1.07 -0.03 0.00 -1.68 0.00 0.00 37.83 34.46 3kr4 s LYS 353 CO 0.59 -0.18 0.10 0.12 -0.76 0.00 0.00 175.35 175.23 3kr4 s PHE 354 N 1.37 3.13 -0.06 3.18 2.19 -0.33 -1.44 117.98 126.02 3kr4 s PHE 354 Ca -0.03 -0.26 -0.19 0.00 0.33 0.00 0.00 56.93 56.77 3kr4 s PHE 354 Cb -0.13 -2.27 -0.05 0.00 -1.31 0.00 0.00 43.02 39.26 3kr4 s PHE 354 CO -0.03 -0.29 0.52 0.42 1.83 0.00 0.00 175.22 177.67 3kr4 s ILE 355 N 1.62 5.06 -0.25 3.12 1.01 0.89 -0.77 121.20 131.88 3kr4 s ILE 355 Ca 0.06 1.07 -0.04 0.00 0.00 0.00 0.00 60.65 61.75 3kr4 s ILE 355 Cb -0.15 -3.86 0.09 0.00 0.01 0.00 0.00 42.46 38.55 3kr4 s ILE 355 CO 0.06 0.38 0.15 -2.28 0.00 0.00 0.00 174.94 173.25 3kr4 s HIS 356 N 0.14 0.13 0.14 3.97 2.46 -0.38 -1.61 115.29 120.15 3kr4 s HIS 356 Ca 0.28 -0.55 0.06 0.00 0.47 0.00 0.00 55.06 55.32 3kr4 s HIS 356 Cb -0.17 -0.74 -0.04 0.00 -0.13 0.00 0.00 32.58 31.50 3kr4 s HIS 356 CO 0.13 -0.74 0.02 -0.51 -2.47 0.00 0.00 174.74 171.18 3kr4 s LEU 357 N 2.16 3.46 -0.03 8.88 1.02 -0.18 -1.19 118.68 132.80 3kr4 s LEU 357 Ca 0.07 -0.26 0.01 0.00 0.02 0.00 0.00 54.13 53.97 3kr4 s LEU 357 Cb -0.16 -2.13 0.01 0.00 0.02 0.00 0.00 46.19 43.93 3kr4 s LEU 357 CO -0.27 0.12 -0.04 -0.89 0.02 0.00 0.00 176.35 175.29 3kr4 s THR 358 N -1.56 0.40 -0.12 5.49 2.01 0.55 -0.41 115.64 122.00 3kr4 s THR 358 Ca 0.27 -0.11 -0.03 0.00 0.31 0.00 0.00 61.69 62.14 3kr4 s THR 358 Cb -0.10 -0.41 -0.03 0.00 0.01 0.00 0.00 72.50 71.96 3kr4 s THR 358 CO 0.19 0.17 -0.02 -0.47 -0.69 0.00 0.00 174.62 173.80 3kr4 s TYR 359 N 0.55 3.08 -0.06 4.92 5.04 -0.46 -2.60 117.35 127.82 3kr4 s TYR 359 Ca -0.06 -0.05 0.00 0.00 -2.44 0.00 0.00 57.07 54.52 3kr4 s TYR 359 Cb -0.10 -1.88 0.02 0.00 0.35 0.00 0.00 41.96 40.36 3kr4 s TYR 359 CO -0.00 0.21 -0.04 0.21 -1.34 0.00 0.00 175.55 174.58 3kr4 s LYS 360 N -0.22 0.89 0.64 4.97 2.20 -1.26 -0.97 119.74 125.98 3kr4 s LYS 360 Ca 0.05 -0.07 -0.18 0.00 -0.36 0.00 0.00 55.97 55.40 3kr4 s LYS 360 Cb -0.13 -0.99 -0.01 0.00 -1.51 0.00 0.00 37.83 35.19 3kr4 s LYS 360 CO 0.02 -0.16 1.26 -1.12 -0.36 0.00 0.00 175.35 174.99 3kr4 s SER 361 N 1.31 4.75 0.22 1.43 0.01 -0.23 -4.96 113.70 116.23 3kr4 s SER 361 Ca -0.05 2.53 -0.06 0.00 1.31 0.00 0.00 55.95 59.68 3kr4 s SER 361 Cb -0.14 -2.61 0.20 0.00 0.21 0.00 0.00 66.02 63.69 3kr4 s SER 361 CO -0.02 -1.90 1.76 0.11 0.41 0.00 0.00 173.24 173.60 3kr4 h LYS 362 N 0.58 1.08 0.00 12.44 1.79 -1.90 -3.46 116.57 127.10 3kr4 h LYS 362 Ca -0.51 -0.23 0.00 0.00 -2.18 0.00 0.00 60.65 57.73 3kr4 h LYS 362 Cb 1.32 -0.16 0.00 0.00 -1.58 0.00 0.00 32.23 31.81 3kr4 h LYS 362 CO 0.53 0.93 0.00 0.41 -1.08 0.00 0.00 179.45 180.25 3kr4 n GLY 363 N -0.78 1.06 3.75 3.86 0.00 -1.26 -4.97 105.19 106.84 3kr4 n GLY 363 Ca 0.06 -1.11 -0.41 0.00 0.00 0.00 0.00 46.02 44.55 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 6.77 -0.40 1.61 1.47 -1.26 -4.95 116.67 118.92 3kr4 s ASP 364 Ca 0.00 2.59 -0.18 0.00 1.18 0.00 0.00 52.55 56.13 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 -0.59 0.51 -0.69 0.68 0.00 0.00 175.17 175.09 3kr4 s VAL 365 N -0.32 5.00 -0.11 2.11 1.01 -1.26 -3.72 120.40 123.10 3kr4 s VAL 365 Ca 0.55 0.03 0.16 0.00 0.00 0.00 0.00 61.98 62.72 3kr4 s VAL 365 Cb -0.39 -4.05 -0.20 0.00 0.00 0.00 0.00 36.38 31.74 3kr4 s VAL 365 CO 0.44 -0.38 0.60 0.29 0.00 0.00 0.00 175.10 176.06 3kr4 n LYS 366 N 5.82 0.64 -3.81 2.72 5.02 0.13 -4.93 118.16 123.76 3kr4 n LYS 366 Ca -0.05 0.17 -0.14 0.00 -2.02 0.00 0.00 58.31 56.28 3kr4 n LYS 366 Cb 0.48 -1.73 -0.15 0.00 -0.02 0.00 0.00 35.03 33.61 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 -2.77 -0.02 -0.14 1.97 2.47 -0.87 -5.05 119.74 115.33 3kr4 s LYS 367 Ca -0.05 0.13 0.01 0.00 -1.56 0.00 0.00 55.97 54.49 3kr4 s LYS 367 Cb 0.08 -0.15 -0.01 0.00 -1.46 0.00 0.00 37.83 36.29 3kr4 s LYS 367 CO 0.83 -0.11 -0.16 0.15 0.16 0.00 0.00 175.35 176.22 3kr4 s LYS 368 N 0.68 3.24 -0.02 4.03 1.02 -1.26 -1.56 119.74 125.86 3kr4 s LYS 368 Ca -0.06 -0.75 0.03 0.00 0.02 0.00 0.00 55.97 55.21 3kr4 s LYS 368 Cb -0.08 -2.57 0.00 0.00 -0.52 0.00 0.00 37.83 34.66 3kr4 s LYS 368 CO -0.02 0.10 -0.09 0.42 -0.92 0.00 0.00 175.35 174.84 3kr4 s ILE 369 N 0.60 0.79 -0.15 2.17 1.01 -0.33 0.30 121.20 125.58 3kr4 s ILE 369 Ca -0.09 -0.37 -0.03 0.00 0.00 0.00 0.00 60.65 60.16 3kr4 s ILE 369 Cb -0.16 -0.70 -0.02 0.00 0.01 0.00 0.00 42.46 41.59 3kr4 s ILE 369 CO 0.03 0.24 -0.06 0.00 0.00 0.00 0.00 174.94 175.15 3kr4 s ALA 370 N 0.16 2.87 -0.20 9.38 0.00 -0.20 -0.90 121.76 132.88 3kr4 s ALA 370 Ca -0.03 -0.87 -0.04 0.00 0.00 0.00 0.00 51.96 51.02 3kr4 s ALA 370 Cb -0.08 -1.47 -0.02 0.00 0.00 0.00 0.00 23.12 21.55 3kr4 s ALA 370 CO 0.00 0.16 -0.03 -0.51 0.00 0.00 0.00 175.76 175.38 3kr4 s LEU 371 N 0.47 3.08 -0.13 0.00 1.43 0.13 -1.41 118.68 122.26 3kr4 s LEU 371 Ca -0.05 -0.27 0.03 0.00 -1.03 0.00 0.00 54.13 52.80 3kr4 s LEU 371 Cb -0.15 -1.77 0.01 0.00 0.03 0.00 0.00 46.19 44.30 3kr4 s LEU 371 CO 0.03 0.05 -0.22 -0.69 0.23 0.00 0.00 176.35 175.75 3kr4 s VAL 372 N 1.07 2.09 -0.06 -1.59 1.01 0.16 -0.91 120.40 122.16 3kr4 s VAL 372 Ca 0.01 -0.98 0.04 0.00 0.00 0.00 0.00 61.98 61.06 3kr4 s VAL 372 Cb -0.15 -1.82 -0.02 0.00 0.00 0.00 0.00 36.38 34.40 3kr4 s VAL 372 CO 0.01 0.55 -0.19 -0.83 0.00 0.00 0.00 175.10 174.63 3kr4 s GLY 373 N 0.65 1.41 0.11 4.51 0.00 -0.49 -0.60 107.32 112.92 3kr4 s GLY 373 Ca -0.11 -1.01 -0.31 0.00 0.00 0.00 0.00 44.72 43.29 3kr4 s GLY 373 CO 0.02 -0.65 1.54 1.25 0.00 0.00 0.00 173.10 175.26 3kr4 s LYS 374 N -0.34 4.24 -0.51 2.90 2.20 -0.51 -4.22 119.74 123.50 3kr4 s LYS 374 Ca 0.02 2.25 0.07 0.00 -0.36 0.00 0.00 55.97 57.96 3kr4 s LYS 374 Cb -0.13 -3.35 0.35 0.00 -1.51 0.00 0.00 37.83 33.20 3kr4 s LYS 374 CO 0.02 -0.61 0.91 0.41 -0.36 0.00 0.00 175.35 175.73 3kr4 n GLY 375 N 3.76 5.08 3.56 5.54 0.00 -1.26 -1.61 105.19 120.27 3kr4 n GLY 375 Ca 0.14 -2.50 -0.42 0.00 0.00 0.00 0.00 46.02 43.25 3kr4 n GLY 375 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 3kr4 s ILE 376 N -4.07 4.95 -0.25 -0.61 -1.09 -0.84 -1.86 121.20 117.43 3kr4 s ILE 376 Ca 0.46 0.42 0.18 0.00 -2.23 0.00 0.00 60.65 59.49 3kr4 s ILE 376 Cb 0.31 -4.03 0.17 0.00 -1.58 0.00 0.00 42.46 37.33 3kr4 s ILE 376 CO -0.13 -0.28 1.52 0.71 -1.23 0.00 0.00 174.94 175.53 3kr4 h THR 377 N 5.66 0.54 -2.71 2.92 1.35 -1.44 -2.00 112.91 117.22 3kr4 h THR 377 Ca -0.27 -1.73 -0.12 0.00 -0.55 0.00 0.00 66.41 63.73 3kr4 h THR 377 Cb 1.12 2.25 -0.26 0.00 -1.73 0.00 0.00 68.15 69.52 3kr4 h THR 377 CO 0.81 0.30 -0.30 0.12 -0.25 0.00 0.00 175.52 176.20 3kr4 s PHE 378 N -3.07 -0.53 -0.52 4.73 5.36 -1.26 -4.37 117.98 118.32 3kr4 s PHE 378 Ca 0.05 1.18 -0.03 0.00 -0.96 0.00 0.00 56.93 57.17 3kr4 s PHE 378 Cb 0.07 0.21 0.14 0.00 -0.34 0.00 0.00 43.02 43.10 3kr4 s PHE 378 CO 0.71 -0.29 0.32 0.34 -1.46 0.00 0.00 175.22 174.84 3kr4 s ASP 379 N 1.01 5.21 0.30 6.13 2.15 -1.16 -1.67 116.67 128.64 3kr4 s ASP 379 Ca -0.06 -2.46 0.26 0.00 0.43 0.00 0.00 52.55 50.71 3kr4 s ASP 379 Cb -0.07 -1.83 0.78 0.00 -0.30 0.00 0.00 42.92 41.50 3kr4 s ASP 379 CO -0.08 -0.45 1.75 0.77 -0.17 0.00 0.00 175.17 176.99 3kr4 h SER 380 N 7.51 0.00 0.00 -0.34 4.64 -1.71 -3.45 113.55 120.20 3kr4 h SER 380 Ca -0.07 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.25 3kr4 h SER 380 Cb 1.00 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.09 3kr4 h SER 380 CO 0.71 0.00 0.00 0.61 -0.87 0.00 0.00 176.83 177.28 3kr4 n GLY 381 N 0.93 2.12 7.00 -0.77 0.00 -1.26 -0.27 105.19 112.95 3kr4 n GLY 381 Ca 0.04 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.06 3kr4 n GLY 381 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3kr4 n GLY 382 N -2.00 0.99 0.36 -0.02 0.00 -1.26 -2.15 105.19 101.10 3kr4 n GLY 382 Ca 0.00 -0.71 0.16 0.00 0.00 0.00 0.00 46.02 45.47 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 0.15 0.00 1.61 0.05 -1.82 -0.94 116.97 116.02 3kr4 h TYR 383 Ca 0.00 0.00 -0.64 0.00 0.05 0.00 0.00 58.73 58.14 3kr4 h TYR 383 Cb 0.00 -0.05 0.01 0.00 1.01 0.00 0.00 36.73 37.70 3kr4 h TYR 383 CO 0.00 0.07 3.38 0.09 -1.05 0.00 0.00 178.16 180.65 3kr4 n ASN 384 N -4.43 6.39 -4.69 3.88 4.13 -1.21 -4.98 115.26 114.34 3kr4 n ASN 384 Ca 0.08 -2.63 -0.41 0.00 1.68 0.00 0.00 54.58 53.30 3kr4 n ASN 384 Cb 0.46 -1.50 0.01 0.00 -1.54 0.00 0.00 39.78 37.20 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 4.69 3.75 -4.55 3.41 7.94 -0.36 -4.52 117.00 127.34 3kr4 n LEU 385 Ca 0.64 1.13 -0.31 0.00 -1.11 0.00 0.00 56.01 56.36 3kr4 n LEU 385 Cb 0.28 -1.48 -0.05 0.00 0.53 0.00 0.00 43.42 42.70 3kr4 n LEU 385 CO 0.86 -0.68 1.62 0.29 -1.11 0.00 0.00 177.39 178.37 3kr4 n LYS 386 N 0.20 1.91 0.00 1.96 5.02 0.63 -4.54 118.16 123.34 3kr4 n LYS 386 Ca 0.06 -2.61 0.03 0.00 -2.02 0.00 0.00 58.31 53.77 3kr4 n LYS 386 Cb 0.38 -3.67 -0.01 0.00 -0.02 0.00 0.00 35.03 31.72 3kr4 n LYS 386 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 3kr4 n ALA 387 N 13.09 2.59 -1.77 7.82 0.00 -1.26 -4.61 120.51 136.36 3kr4 n ALA 387 Ca 0.46 -0.32 -0.38 0.00 0.00 0.00 0.00 53.44 53.20 3kr4 n ALA 387 Cb 0.46 -0.19 -0.04 0.00 0.00 0.00 0.00 19.45 19.69 3kr4 n ALA 387 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3kr4 s ALA 388 N -1.05 3.20 0.14 0.00 0.00 -1.26 -4.96 121.76 117.83 3kr4 s ALA 388 Ca 0.04 0.83 -0.34 0.00 0.00 0.00 0.00 51.96 52.49 3kr4 s ALA 388 Cb 0.04 -3.32 -0.16 0.00 0.00 0.00 0.00 23.12 19.69 3kr4 s ALA 388 CO 0.15 -0.29 1.30 -2.30 0.00 0.00 0.00 175.76 174.62 3kr4 n PRO 389 N 0.33 1.31 -1.01 0.00 -0.02 -1.26 -1.14 135.00 133.21 3kr4 n PRO 389 Ca 0.03 0.47 -0.00 0.00 -2.02 0.00 0.00 63.50 61.98 3kr4 n PRO 389 Cb 0.47 -2.07 -0.00 0.00 -0.02 0.00 0.00 33.50 31.88 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 2.38 0.43 0.01 -1.23 0.00 -1.26 -4.90 105.19 100.61 3kr4 n GLY 390 Ca 0.16 -0.07 0.14 0.00 0.00 0.00 0.00 46.02 46.25 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 -0.07 0.10 -3.63 1.61 3.41 -0.29 -4.96 113.62 109.79 3kr4 n SER 391 Ca -0.00 0.17 -0.24 0.00 -0.26 0.00 0.00 58.87 58.53 3kr4 n SER 391 Cb 0.10 -0.33 0.07 0.00 -0.26 0.00 0.00 64.21 63.80 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 -1.40 -7.36 -0.04 4.33 2.81 -1.26 -4.89 117.12 109.31 3kr4 n MET 392 Ca 0.09 0.79 0.11 0.00 -1.81 0.00 0.00 57.70 56.88 3kr4 n MET 392 Cb 0.31 -5.81 0.50 0.00 -0.71 0.00 0.00 33.22 27.52 3kr4 n MET 392 CO 0.00 0.00 0.00 0.97 1.51 0.00 0.00 175.97 178.45 3kr4 h ILE 393 N -2.49 0.93 0.00 2.02 2.10 -1.93 -1.11 117.51 117.04 3kr4 h ILE 393 Ca -0.58 -0.13 0.00 0.00 1.08 0.00 0.00 64.86 65.23 3kr4 h ILE 393 Cb 1.37 0.51 0.00 0.00 -1.09 0.00 0.00 36.82 37.60 3kr4 h ILE 393 CO 0.57 0.07 0.00 -2.24 -1.08 0.00 0.00 178.15 175.47 3kr4 h ASP 394 N 0.39 0.00 0.21 2.19 2.03 -1.96 -2.18 116.42 117.11 3kr4 h ASP 394 Ca 0.23 0.00 0.00 0.00 -0.73 0.00 0.00 57.03 56.53 3kr4 h ASP 394 Cb 0.42 0.00 0.00 0.00 -0.83 0.00 0.00 39.33 38.92 3kr4 h ASP 394 CO -0.06 0.00 -0.57 -0.11 -1.03 0.00 0.00 179.24 177.47 3kr4 n LEU 395 N -2.69 1.04 0.00 0.15 0.00 -0.42 -4.61 117.00 110.46 3kr4 n LEU 395 Ca -0.01 -0.33 0.10 0.00 0.00 0.00 0.00 56.01 55.77 3kr4 n LEU 395 Cb 0.12 -0.11 0.60 0.00 0.00 0.00 0.00 43.42 44.04 3kr4 n LEU 395 CO 0.18 0.22 0.80 0.23 0.00 0.00 0.00 177.39 178.82 3kr4 n MET 396 N -1.02 0.61 0.17 1.96 2.81 -0.82 -1.60 117.12 119.23 3kr4 n MET 396 Ca 0.07 0.01 0.17 0.00 -1.81 0.00 0.00 57.70 56.14 3kr4 n MET 396 Cb 0.36 -1.50 0.79 0.00 -0.71 0.00 0.00 33.22 32.16 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 0.00 0.03 2.10 -1.82 -2.75 116.57 114.13 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 0.01 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 31.34 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 -3.92 0.00 1.61 0.07 -0.00 -0.63 -3.80 117.46 110.78 3kr4 n PHE 398 Ca 0.03 0.00 0.02 0.00 -0.00 0.00 0.00 57.45 57.49 3kr4 n PHE 398 Cb 0.36 0.00 0.05 0.00 -0.00 0.00 0.00 39.48 39.89 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 -0.72 0.64 -0.65 5.98 2.03 -1.05 -1.40 116.55 121.38 3kr4 n ASP 399 Ca 0.10 -2.01 0.08 0.00 0.52 0.00 0.00 54.79 53.48 3kr4 n ASP 399 Cb 0.05 -0.09 0.20 0.00 -0.72 0.00 0.00 41.12 40.56 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 -0.17 2.62 -0.08 -0.67 0.00 -0.75 -1.99 117.12 116.09 3kr4 n MET 400 Ca 0.04 -2.58 0.16 0.00 0.00 0.00 0.00 57.70 55.32 3kr4 n MET 400 Cb 0.11 -1.63 0.57 0.00 0.00 0.00 0.00 33.22 32.26 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 1.40 0.25 -0.15 3.17 0.02 -1.41 -0.14 113.55 116.70 3kr4 h SER 401 Ca 0.00 0.01 -0.09 0.00 -0.84 0.00 0.00 61.79 60.87 3kr4 h SER 401 Cb 1.18 -0.04 0.00 0.00 0.14 0.00 0.00 62.40 63.68 3kr4 h SER 401 CO 0.13 0.14 -0.26 1.23 -1.14 0.00 0.00 176.83 176.93 3kr4 h GLY 402 N 0.27 0.47 0.89 -3.77 0.00 -1.78 -0.41 103.07 98.74 3kr4 h GLY 402 Ca 0.30 -0.55 0.02 0.00 0.00 0.00 0.00 47.33 47.09 3kr4 h GLY 402 CO -0.07 0.49 0.23 0.00 0.00 0.00 0.00 176.54 177.20 3kr4 h ALA 404 N 1.18 1.20 -0.54 0.00 0.00 -0.89 0.36 119.26 120.56 3kr4 h ALA 404 Ca 0.16 0.05 -0.04 0.00 0.00 0.00 0.00 54.91 55.09 3kr4 h ALA 404 Cb 0.02 -0.09 -0.02 0.00 0.00 0.00 0.00 17.79 17.69 3kr4 h ALA 404 CO -0.08 0.03 0.20 0.00 0.00 0.00 0.00 179.25 179.40 3kr4 h ALA 405 N 1.49 0.71 -0.56 0.00 0.00 -0.75 0.19 119.26 120.33 3kr4 h ALA 405 Ca 0.42 -0.17 -0.09 0.00 0.00 0.00 0.00 54.91 55.07 3kr4 h ALA 405 Cb 0.45 -0.21 -0.02 0.00 0.00 0.00 0.00 17.79 18.01 3kr4 h ALA 405 CO -0.28 0.34 0.01 0.28 0.00 0.00 0.00 179.25 179.59 3kr4 h VAL 406 N 0.74 1.26 -0.31 0.00 2.07 -0.77 0.01 116.25 119.25 3kr4 h VAL 406 Ca 0.18 -1.09 -0.17 0.00 0.82 0.00 0.00 66.70 66.44 3kr4 h VAL 406 Cb 0.23 0.82 -0.00 0.00 -1.52 0.00 0.00 31.29 30.81 3kr4 h VAL 406 CO -0.01 0.39 -0.47 -0.07 0.02 0.00 0.00 177.57 177.43 3kr4 h LEU 407 N 0.89 0.90 -1.18 2.57 3.38 -0.75 -0.98 115.31 120.14 3kr4 h LEU 407 Ca 0.16 -0.45 -0.02 0.00 0.09 0.00 0.00 57.88 57.66 3kr4 h LEU 407 Cb 0.51 -0.26 -0.03 0.00 0.09 0.00 0.00 40.66 40.97 3kr4 h LEU 407 CO 0.02 1.23 0.29 1.23 0.09 0.00 0.00 178.44 181.30 3kr4 h GLY 408 N 0.81 0.93 1.34 0.83 0.00 -0.42 -1.65 103.07 104.91 3kr4 h GLY 408 Ca 0.03 -0.43 -0.11 0.00 0.00 0.00 0.00 47.33 46.82 3kr4 h GLY 408 CO 0.11 0.41 -0.19 0.00 0.00 0.00 0.00 176.54 176.87 3kr4 h ALA 410 N 1.11 1.24 0.39 0.00 0.00 -0.43 0.11 119.26 121.68 3kr4 h ALA 410 Ca 0.10 -0.21 -0.02 0.00 0.00 0.00 0.00 54.91 54.79 3kr4 h ALA 410 Cb 0.69 -0.20 0.00 0.00 0.00 0.00 0.00 17.79 18.28 3kr4 h ALA 410 CO 0.05 0.52 -0.19 -0.92 0.00 0.00 0.00 179.25 178.72 3kr4 h TYR 411 N 0.73 -0.48 -0.14 0.00 3.20 -0.95 0.12 116.97 119.45 3kr4 h TYR 411 Ca 0.16 -0.01 0.04 0.00 3.14 0.00 0.00 58.73 62.05 3kr4 h TYR 411 Cb 0.31 0.16 -0.04 0.00 1.54 0.00 0.00 36.73 38.70 3kr4 h TYR 411 CO 0.02 -0.22 -0.08 0.00 -1.64 0.00 0.00 178.16 176.24 3kr4 h VAL 413 N -0.08 1.13 0.00 0.00 2.07 -0.76 0.76 116.25 119.37 3kr4 h VAL 413 Ca 0.08 -0.26 -0.04 0.00 0.82 0.00 0.00 66.70 67.31 3kr4 h VAL 413 Cb 0.20 0.44 -0.01 0.00 -1.52 0.00 0.00 31.29 30.41 3kr4 h VAL 413 CO -0.19 0.13 -0.17 1.23 0.02 0.00 0.00 177.57 178.59 3kr4 h GLY 414 N 0.65 0.00 0.74 2.17 0.00 -0.61 0.39 103.07 106.40 3kr4 h GLY 414 Ca 0.17 0.00 -0.31 0.00 0.00 0.00 0.00 47.33 47.19 3kr4 h GLY 414 CO -0.04 0.00 -1.56 -0.84 0.00 0.00 0.00 176.54 174.11 3kr4 h THR 415 N 0.00 1.00 0.00 4.70 2.02 -0.78 -3.36 112.91 116.49 3kr4 h THR 415 Ca -0.00 -2.46 0.00 0.00 0.77 0.00 0.00 66.41 64.72 3kr4 h THR 415 Cb 0.57 2.76 0.00 0.00 -1.74 0.00 0.00 68.15 69.74 3kr4 h THR 415 CO 0.02 0.78 -0.38 -0.07 0.37 0.00 0.00 175.52 176.24 3kr4 h LEU 416 N -0.11 0.00 -3.32 2.58 3.38 -0.74 -3.49 115.31 113.61 3kr4 h LEU 416 Ca -0.32 -0.08 -0.37 0.00 0.09 0.00 0.00 57.88 57.20 3kr4 h LEU 416 Cb 1.92 0.00 0.02 0.00 0.09 0.00 0.00 40.66 42.69 3kr4 h LEU 416 CO 0.12 0.04 -0.80 0.29 0.09 0.00 0.00 178.44 178.18 3kr4 n LYS 417 N -2.41 -1.28 -1.44 1.13 5.02 0.12 -4.93 118.16 114.36 3kr4 n LYS 417 Ca 0.04 0.78 -0.32 0.00 -2.02 0.00 0.00 58.31 56.79 3kr4 n LYS 417 Cb 0.47 -3.56 0.08 0.00 -0.02 0.00 0.00 35.03 31.99 3kr4 n LYS 417 CO 0.00 0.00 0.00 -1.25 -0.52 0.00 0.00 177.40 175.63 3kr4 s PRO 418 N -5.01 2.35 0.59 1.97 0.04 -1.26 -5.04 135.00 128.64 3kr4 s PRO 418 Ca 0.17 1.37 -0.02 0.00 0.04 0.00 0.00 61.00 62.56 3kr4 s PRO 418 Cb -0.07 -1.90 0.04 0.00 0.04 0.00 0.00 34.50 32.61 3kr4 s PRO 418 CO 0.86 -1.59 0.85 -1.21 0.04 0.00 0.00 177.00 175.95 3kr4 s GLU 419 N -4.42 2.52 0.00 4.56 2.02 -1.26 -4.50 118.70 117.63 3kr4 s GLU 419 Ca 0.66 -0.52 0.00 0.00 0.02 0.00 0.00 54.97 55.13 3kr4 s GLU 419 Cb -0.21 -2.38 0.00 0.00 0.10 0.00 0.00 34.13 31.65 3kr4 s GLU 419 CO 0.49 -0.83 0.00 0.09 0.02 0.00 0.00 175.26 175.03 3kr4 n ASN 420 N -2.51 -2.79 -4.18 -0.19 3.02 -1.24 -4.96 115.26 102.40 3kr4 n ASN 420 Ca 0.07 0.00 -0.21 0.00 -0.03 0.00 0.00 54.58 54.41 3kr4 n ASN 420 Cb 0.60 -1.58 -0.13 0.00 -0.61 0.00 0.00 39.78 38.05 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 -1.95 1.26 -0.19 2.41 -7.23 -1.26 0.22 120.40 113.67 3kr4 s VAL 421 Ca 0.00 -1.09 -0.02 0.00 -1.81 0.00 0.00 61.98 59.07 3kr4 s VAL 421 Cb 0.00 -1.14 -0.00 0.00 0.56 0.00 0.00 36.38 35.80 3kr4 s VAL 421 CO 0.00 0.03 -0.11 -0.70 -0.31 0.00 0.00 175.10 174.02 3kr4 s GLU 422 N -1.22 3.27 -0.14 4.82 2.12 -0.60 -1.07 118.70 125.88 3kr4 s GLU 422 Ca 0.03 -0.70 0.02 0.00 0.36 0.00 0.00 54.97 54.68 3kr4 s GLU 422 Cb -0.08 -2.80 0.00 0.00 0.26 0.00 0.00 34.13 31.51 3kr4 s GLU 422 CO 0.02 -0.11 -0.20 0.42 -0.54 0.00 0.00 175.26 174.85 3kr4 s ILE 423 N 1.17 2.28 -0.14 -3.70 -1.09 -0.14 -1.19 121.20 118.39 3kr4 s ILE 423 Ca 0.02 -0.91 -0.05 0.00 -2.23 0.00 0.00 60.65 57.48 3kr4 s ILE 423 Cb -0.14 -1.92 -0.03 0.00 -1.58 0.00 0.00 42.46 38.78 3kr4 s ILE 423 CO -0.04 0.54 0.02 -1.00 -1.23 0.00 0.00 174.94 173.23 3kr4 s HIS 424 N 0.72 3.18 -0.24 3.97 3.76 -0.07 -1.35 115.29 125.26 3kr4 s HIS 424 Ca -0.08 0.03 0.01 0.00 -0.15 0.00 0.00 55.06 54.87 3kr4 s HIS 424 Cb -0.16 -1.95 0.04 0.00 1.11 0.00 0.00 32.58 31.62 3kr4 s HIS 424 CO 0.01 0.23 -0.11 -0.06 -0.85 0.00 0.00 174.74 173.95 3kr4 s PHE 425 N -0.08 3.07 -0.03 1.40 0.08 0.45 -0.70 117.98 122.17 3kr4 s PHE 425 Ca 0.05 -1.88 0.05 0.00 0.12 0.00 0.00 56.93 55.27 3kr4 s PHE 425 Cb -0.12 -1.98 -0.01 0.00 -0.57 0.00 0.00 43.02 40.34 3kr4 s PHE 425 CO 0.02 -0.81 -0.17 -0.51 -0.10 0.00 0.00 175.22 173.64 3kr4 s LEU 426 N 1.23 1.96 -0.13 -0.37 1.43 -0.09 -1.02 118.68 121.69 3kr4 s LEU 426 Ca -0.02 -0.34 -0.07 0.00 -1.03 0.00 0.00 54.13 52.67 3kr4 s LEU 426 Cb -0.17 -0.95 0.05 0.00 0.03 0.00 0.00 46.19 45.15 3kr4 s LEU 426 CO -0.07 0.18 0.31 -0.55 0.23 0.00 0.00 176.35 176.45 3kr4 s SER 427 N -0.14 -0.32 -0.86 2.29 0.15 -0.63 -1.39 113.70 112.81 3kr4 s SER 427 Ca 0.00 0.66 -0.19 0.00 0.70 0.00 0.00 55.95 57.12 3kr4 s SER 427 Cb -0.10 0.57 0.12 0.00 -1.71 0.00 0.00 66.02 64.90 3kr4 s SER 427 CO 0.01 -0.18 1.07 0.00 1.20 0.00 0.00 173.24 175.34 3kr4 s ALA 428 N 1.40 3.32 0.01 5.45 0.00 -1.26 -0.07 121.76 130.61 3kr4 s ALA 428 Ca -0.09 -2.56 -0.22 0.00 0.00 0.00 0.00 51.96 49.09 3kr4 s ALA 428 Cb -0.10 -3.98 -0.05 0.00 0.00 0.00 0.00 23.12 18.99 3kr4 s ALA 428 CO -0.10 -2.90 0.66 0.08 0.00 0.00 0.00 175.76 173.50 3kr4 s VAL 429 N 2.94 4.86 0.31 0.00 1.01 -0.52 -4.15 120.40 124.86 3kr4 s VAL 429 Ca 0.29 1.39 -0.19 0.00 0.00 0.00 0.00 61.98 63.48 3kr4 s VAL 429 Cb -0.08 -4.00 0.05 0.00 0.00 0.00 0.00 36.38 32.35 3kr4 s VAL 429 CO -0.05 0.38 0.84 0.00 0.00 0.00 0.00 175.10 176.27 3kr4 s GLU 431 N -2.65 1.61 -0.58 0.00 2.12 -1.26 -1.23 118.70 116.71 3kr4 s GLU 431 Ca 0.16 -0.89 -0.07 0.00 0.36 0.00 0.00 54.97 54.52 3kr4 s GLU 431 Cb -0.05 -1.66 0.15 0.00 0.26 0.00 0.00 34.13 32.83 3kr4 s GLU 431 CO 0.09 0.44 0.43 1.21 -0.54 0.00 0.00 175.26 176.89 3kr4 s ASN 432 N -0.90 5.67 0.41 -1.70 2.47 -0.67 -4.27 114.94 115.95 3kr4 s ASN 432 Ca 0.08 -2.39 0.05 0.00 0.42 0.00 0.00 52.86 51.03 3kr4 s ASN 432 Cb -0.09 -1.97 -0.06 0.00 -1.45 0.00 0.00 41.25 37.68 3kr4 s ASN 432 CO 0.01 -0.54 0.03 -0.04 -3.72 0.00 0.00 177.10 172.83 3kr4 s MET 433 N 0.64 1.93 -0.21 0.43 -1.94 -1.26 -1.73 119.30 117.16 3kr4 s MET 433 Ca 0.12 -2.13 -0.05 0.00 -1.71 0.00 0.00 55.69 51.92 3kr4 s MET 433 Cb -0.21 -1.36 -0.02 0.00 2.01 0.00 0.00 34.83 35.25 3kr4 s MET 433 CO -0.03 -0.18 -0.01 0.08 -0.01 0.00 0.00 175.02 174.87 3kr4 s VAL 434 N -2.92 3.80 0.23 -6.03 1.01 -1.26 -4.55 120.40 110.67 3kr4 s VAL 434 Ca 0.29 -0.36 -0.23 0.00 0.00 0.00 0.00 61.98 61.68 3kr4 s VAL 434 Cb 0.07 -2.73 0.04 0.00 0.00 0.00 0.00 36.38 33.76 3kr4 s VAL 434 CO 0.14 0.41 0.80 -0.55 0.00 0.00 0.00 175.10 175.91 3kr4 s SER 435 N 1.24 -0.24 0.55 3.32 0.15 -1.26 -4.98 113.70 112.48 3kr4 s SER 435 Ca 0.03 -0.51 0.31 0.00 0.70 0.00 0.00 55.95 56.49 3kr4 s SER 435 Cb -0.15 0.63 1.57 0.00 -1.71 0.00 0.00 66.02 66.37 3kr4 s SER 435 CO 0.01 -1.17 2.09 0.07 1.20 0.00 0.00 173.24 175.44 3kr4 h LYS 436 N 2.00 0.00 -0.00 5.44 2.10 -1.98 -2.79 116.57 121.34 3kr4 h LYS 436 Ca -0.21 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 58.44 3kr4 h LYS 436 Cb 1.25 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 32.58 3kr4 h LYS 436 CO 0.24 0.08 -0.40 0.09 -2.00 0.00 0.00 179.45 177.46 3kr4 n ASN 437 N -3.42 0.44 -4.72 7.07 5.03 -1.26 -4.98 115.26 113.42 3kr4 n ASN 437 Ca -0.01 -0.16 -0.36 0.00 0.87 0.00 0.00 54.58 54.91 3kr4 n ASN 437 Cb 0.23 0.12 0.08 0.00 -1.02 0.00 0.00 39.78 39.19 3kr4 n ASN 437 CO 0.00 0.00 0.00 -1.20 -1.83 0.00 0.00 177.26 174.23 3kr4 n SER 438 N -1.45 1.92 -4.74 6.41 7.64 -1.06 -3.82 113.62 118.52 3kr4 n SER 438 Ca 0.06 0.79 -0.35 0.00 1.01 0.00 0.00 58.87 60.38 3kr4 n SER 438 Cb 0.34 -1.55 0.06 0.00 -1.01 0.00 0.00 64.21 62.05 3kr4 n SER 438 CO 0.00 0.00 0.00 -0.72 -3.01 0.00 0.00 175.04 171.31 3kr4 s TYR 439 N -1.51 2.28 0.22 1.43 1.13 -1.26 -4.87 117.35 114.77 3kr4 s TYR 439 Ca 0.81 1.56 0.10 0.00 -1.41 0.00 0.00 57.07 58.13 3kr4 s TYR 439 Cb -0.37 -3.42 -0.04 0.00 -1.10 0.00 0.00 41.96 37.03 3kr4 s TYR 439 CO 0.42 -2.30 -0.10 1.03 -2.51 0.00 0.00 175.55 172.09 3kr4 s ARG 440 N -3.72 2.02 0.23 -3.49 0.52 -1.26 -4.60 118.95 108.66 3kr4 s ARG 440 Ca 0.74 -1.41 -0.32 0.00 -0.52 0.00 0.00 55.73 54.23 3kr4 s ARG 440 Cb -0.28 -2.07 -0.13 0.00 0.52 0.00 0.00 34.95 32.99 3kr4 s ARG 440 CO 0.40 0.40 1.59 -2.30 0.02 0.00 0.00 175.30 175.40 3kr4 n PRO 441 N -0.30 2.48 0.00 3.54 -0.02 -1.26 -1.90 135.00 137.54 3kr4 n PRO 441 Ca -0.09 0.89 0.00 0.00 -2.02 0.00 0.00 63.50 62.28 3kr4 n PRO 441 Cb 0.57 -2.66 0.00 0.00 -0.02 0.00 0.00 33.50 31.39 3kr4 n PRO 441 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3kr4 n GLY 442 N 2.89 3.22 3.62 -1.23 0.00 0.21 -5.02 105.19 108.88 3kr4 n GLY 442 Ca 0.13 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.74 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 0.05 1.34 -4.38 1.61 9.92 -0.80 -4.48 116.55 119.81 3kr4 n ASP 443 Ca 0.00 1.03 -0.35 0.00 -0.53 0.00 0.00 54.79 54.94 3kr4 n ASP 443 Cb 0.00 -1.37 -0.13 0.00 -0.64 0.00 0.00 41.12 38.98 3kr4 n ASP 443 CO 0.00 0.00 0.00 -0.63 0.13 0.00 0.00 177.20 176.70 3kr4 s ILE 444 N -1.28 3.62 0.21 0.53 1.01 -1.26 -1.06 121.20 122.98 3kr4 s ILE 444 Ca 0.63 -0.42 0.10 0.00 0.00 0.00 0.00 60.65 60.96 3kr4 s ILE 444 Cb -0.55 -2.63 -0.05 0.00 0.01 0.00 0.00 42.46 39.24 3kr4 s ILE 444 CO 0.56 0.43 -0.19 0.27 0.00 0.00 0.00 174.94 176.01 3kr4 s ILE 445 N 1.17 2.10 -0.20 2.92 -4.36 -0.54 -4.92 121.20 117.38 3kr4 s ILE 445 Ca 0.02 -2.14 -0.01 0.00 -0.26 0.00 0.00 60.65 58.26 3kr4 s ILE 445 Cb -0.14 -2.07 0.01 0.00 1.25 0.00 0.00 42.46 41.50 3kr4 s ILE 445 CO -0.00 -0.36 -0.14 -0.89 0.24 0.00 0.00 174.94 173.79 3kr4 s THR 446 N -2.29 2.54 0.86 8.37 2.01 -1.26 -0.79 115.64 125.09 3kr4 s THR 446 Ca 0.22 -0.79 -0.12 0.00 0.31 0.00 0.00 61.69 61.32 3kr4 s THR 446 Cb -0.05 -2.11 0.11 0.00 0.01 0.00 0.00 72.50 70.45 3kr4 s THR 446 CO 0.10 0.49 1.10 0.00 -0.69 0.00 0.00 174.62 175.62 3kr4 s ALA 447 N 1.36 1.86 -1.13 7.40 0.00 -0.26 -2.58 121.76 128.41 3kr4 s ALA 447 Ca 0.05 -0.24 0.11 0.00 0.00 0.00 0.00 51.96 51.88 3kr4 s ALA 447 Cb -0.14 -3.12 0.51 0.00 0.00 0.00 0.00 23.12 20.38 3kr4 s ALA 447 CO -0.09 -2.10 1.33 -1.13 0.00 0.00 0.00 175.76 173.77 3kr4 n SER 448 N -3.68 0.00 -1.35 0.00 3.41 -1.10 -1.43 113.62 109.47 3kr4 n SER 448 Ca 0.07 0.38 0.10 0.00 -0.26 0.00 0.00 58.87 59.16 3kr4 n SER 448 Cb 0.57 -0.43 0.32 0.00 -0.26 0.00 0.00 64.21 64.40 3kr4 n SER 448 CO 0.00 0.00 0.00 -0.46 -0.16 0.00 0.00 175.04 174.42 3kr4 n ASN 449 N -1.43 4.11 0.00 4.04 6.94 -1.26 -4.94 115.26 122.72 3kr4 n ASN 449 Ca 0.04 -2.15 0.00 0.00 -0.02 0.00 0.00 54.58 52.44 3kr4 n ASN 449 Cb 0.12 -0.49 0.00 0.00 -2.36 0.00 0.00 39.78 37.05 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 1.35 1.51 3.70 4.83 0.00 -0.51 -5.03 105.19 111.04 3kr4 n GLY 450 Ca 0.24 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.84 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 -0.34 4.42 0.15 1.61 1.02 -1.26 -4.76 119.74 120.59 3kr4 s LYS 451 Ca 0.00 1.70 -0.21 0.00 0.02 0.00 0.00 55.97 57.48 3kr4 s LYS 451 Cb 0.00 -3.42 -0.08 0.00 -0.52 0.00 0.00 37.83 33.81 3kr4 s LYS 451 CO 0.00 -0.29 0.68 0.95 -0.92 0.00 0.00 175.35 175.77 3kr4 s THR 452 N 1.41 4.58 -0.07 2.17 -4.23 -1.26 -1.10 115.64 117.14 3kr4 s THR 452 Ca 0.57 1.36 0.01 0.00 -1.18 0.00 0.00 61.69 62.45 3kr4 s THR 452 Cb -0.27 -3.95 0.02 0.00 1.34 0.00 0.00 72.50 69.64 3kr4 s THR 452 CO 0.27 0.42 -0.09 -0.63 -0.54 0.00 0.00 174.62 174.05 3kr4 s ILE 453 N -1.27 0.94 -0.23 2.99 1.01 0.03 -1.75 121.20 122.92 3kr4 s ILE 453 Ca 0.36 -0.33 -0.21 0.00 0.00 0.00 0.00 60.65 60.47 3kr4 s ILE 453 Cb -0.19 -0.91 -0.02 0.00 0.01 0.00 0.00 42.46 41.34 3kr4 s ILE 453 CO 0.22 0.32 0.64 -0.70 0.00 0.00 0.00 174.94 175.42 3kr4 s GLU 454 N 1.01 4.15 -0.22 2.79 2.12 -0.43 -1.47 118.70 126.64 3kr4 s GLU 454 Ca -0.09 0.59 -0.27 0.00 0.36 0.00 0.00 54.97 55.56 3kr4 s GLU 454 Cb -0.15 -3.62 0.00 0.00 0.26 0.00 0.00 34.13 30.62 3kr4 s GLU 454 CO -0.00 -0.36 0.96 0.08 -0.54 0.00 0.00 175.26 175.40 3kr4 s VAL 455 N 2.31 4.75 -0.23 3.70 1.01 -0.22 -1.80 120.40 129.93 3kr4 s VAL 455 Ca 0.27 1.87 0.19 0.00 0.00 0.00 0.00 61.98 64.31 3kr4 s VAL 455 Cb -0.16 -4.24 -0.27 0.00 0.00 0.00 0.00 36.38 31.71 3kr4 s VAL 455 CO 0.09 -0.12 0.50 0.61 0.00 0.00 0.00 175.10 176.19 3kr4 n GLY 456 N 3.44 -0.84 3.62 4.51 0.00 -1.26 0.66 105.19 115.32 3kr4 n GLY 456 Ca 0.09 -0.47 -0.02 0.00 0.00 0.00 0.00 46.02 45.63 3kr4 n GLY 456 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 173.32 173.53 3kr4 s ASN 457 N -3.84 -1.07 0.23 1.61 3.84 -1.26 -4.74 114.94 109.71 3kr4 s ASN 457 Ca -0.04 1.53 0.21 0.00 0.21 0.00 0.00 52.86 54.77 3kr4 s ASN 457 Cb 0.13 2.22 0.94 0.00 -0.55 0.00 0.00 41.25 43.99 3kr4 s ASN 457 CO 0.78 -0.22 1.64 0.35 -2.79 0.00 0.00 177.10 176.86 3kr4 n THR 458 N 5.43 0.95 1.53 -5.21 -2.24 -1.26 -1.68 114.28 111.80 3kr4 n THR 458 Ca -0.12 0.36 0.12 0.00 -2.27 0.00 0.00 64.05 62.15 3kr4 n THR 458 Cb 0.49 -1.29 0.53 0.00 -2.10 0.00 0.00 70.33 67.96 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 -2.13 1.16 -3.03 3.42 2.03 -0.92 -3.61 116.55 113.47 3kr4 n ASP 459 Ca 0.01 -1.50 -0.39 0.00 0.52 0.00 0.00 54.79 53.43 3kr4 n ASP 459 Cb 0.17 -0.04 0.03 0.00 -0.72 0.00 0.00 41.12 40.56 3kr4 n ASP 459 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 3kr4 n ALA 460 N -0.06 6.35 0.03 -1.67 0.00 -0.68 -4.71 120.51 119.78 3kr4 n ALA 460 Ca 0.18 -4.23 -0.08 0.00 0.00 0.00 0.00 53.44 49.31 3kr4 n ALA 460 Cb 0.27 -1.94 -0.13 0.00 0.00 0.00 0.00 19.45 17.65 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 3.20 0.02 -0.68 0.00 9.09 -1.81 -3.34 114.58 121.06 3kr4 h GLU 461 Ca 0.55 -0.03 0.05 0.00 0.05 0.00 0.00 59.36 59.98 3kr4 h GLU 461 Cb 0.13 0.01 -0.05 0.00 -1.65 0.00 0.00 28.75 27.19 3kr4 h GLU 461 CO 1.35 0.84 0.39 0.78 0.05 0.00 0.00 179.01 182.43 3kr4 h GLY 462 N 3.08 0.99 2.00 1.06 0.00 -1.92 -1.77 103.07 106.51 3kr4 h GLY 462 Ca -0.12 -0.28 -0.06 0.00 0.00 0.00 0.00 47.33 46.88 3kr4 h GLY 462 CO 0.12 0.19 -0.26 0.07 0.00 0.00 0.00 176.54 176.65 3kr4 h ARG 463 N 0.74 0.00 -0.26 4.80 0.11 -1.94 -0.92 114.38 116.90 3kr4 h ARG 463 Ca 0.30 0.00 -0.14 0.00 0.10 0.00 0.00 59.98 60.24 3kr4 h ARG 463 Cb 0.14 0.00 -0.00 0.00 1.11 0.00 0.00 29.97 31.22 3kr4 h ARG 463 CO -0.16 0.26 -0.37 -0.07 0.10 0.00 0.00 179.97 179.74 3kr4 h LEU 464 N 0.00 0.77 -0.37 0.08 3.38 -1.50 -0.03 115.31 117.65 3kr4 h LEU 464 Ca -0.00 -0.51 -0.13 0.00 0.09 0.00 0.00 57.88 57.33 3kr4 h LEU 464 Cb 0.54 -0.22 -0.01 0.00 0.09 0.00 0.00 40.66 41.07 3kr4 h LEU 464 CO 0.03 1.13 -0.27 0.71 0.09 0.00 0.00 178.44 180.14 3kr4 h THR 465 N 0.44 1.28 -0.52 0.22 1.35 -1.09 -2.98 112.91 111.62 3kr4 h THR 465 Ca 0.03 -1.43 -0.06 0.00 -0.55 0.00 0.00 66.41 64.40 3kr4 h THR 465 Cb 0.96 1.39 -0.02 0.00 -1.73 0.00 0.00 68.15 68.74 3kr4 h THR 465 CO 0.09 0.47 0.08 -0.07 -0.25 0.00 0.00 175.52 175.84 3kr4 h LEU 466 N 0.62 0.77 -0.29 3.87 3.38 -1.18 -0.96 115.31 121.52 3kr4 h LEU 466 Ca 0.07 -0.16 0.06 0.00 0.09 0.00 0.00 57.88 57.94 3kr4 h LEU 466 Cb 0.84 -0.20 -0.05 0.00 0.09 0.00 0.00 40.66 41.34 3kr4 h LEU 466 CO 0.07 0.79 -0.05 0.00 0.09 0.00 0.00 178.44 179.33 3kr4 h ALA 467 N 1.31 0.21 0.00 1.53 0.00 -0.84 0.25 119.26 121.71 3kr4 h ALA 467 Ca 0.16 0.10 -0.12 0.00 0.00 0.00 0.00 54.91 55.06 3kr4 h ALA 467 Cb 0.35 0.20 -0.02 0.00 0.00 0.00 0.00 17.79 18.32 3kr4 h ALA 467 CO 0.01 -0.45 -0.58 -0.44 0.00 0.00 0.00 179.25 177.78 3kr4 h ASP 468 N 0.02 0.00 0.19 0.00 3.32 -1.40 -1.66 116.42 116.89 3kr4 h ASP 468 Ca 0.14 0.00 -0.13 0.00 0.02 0.00 0.00 57.03 57.06 3kr4 h ASP 468 Cb 0.20 0.00 -0.01 0.00 0.22 0.00 0.00 39.33 39.74 3kr4 h ASP 468 CO -0.28 0.58 -0.49 0.00 -1.72 0.00 0.00 179.24 177.33 3kr4 h ALA 469 N 1.42 0.92 -0.29 3.45 0.00 -0.57 -2.41 119.26 121.78 3kr4 h ALA 469 Ca -0.01 -0.47 -0.19 0.00 0.00 0.00 0.00 54.91 54.24 3kr4 h ALA 469 Cb 1.10 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 18.80 3kr4 h ALA 469 CO 0.08 0.66 -0.56 -0.07 0.00 0.00 0.00 179.25 179.35 3kr4 h LEU 470 N 0.28 0.99 -0.35 0.00 3.38 -0.33 -0.25 115.31 119.03 3kr4 h LEU 470 Ca 0.01 -0.54 0.01 0.00 0.09 0.00 0.00 57.88 57.46 3kr4 h LEU 470 Cb 0.97 -0.28 -0.02 0.00 0.09 0.00 0.00 40.66 41.41 3kr4 h LEU 470 CO 0.08 1.34 0.21 0.58 0.09 0.00 0.00 178.44 180.74 3kr4 h VAL 471 N 0.67 1.05 -0.22 1.22 2.07 -1.26 -1.24 116.25 118.54 3kr4 h VAL 471 Ca 0.01 -0.15 0.05 0.00 0.82 0.00 0.00 66.70 67.44 3kr4 h VAL 471 Cb 1.17 0.58 -0.06 0.00 -1.52 0.00 0.00 31.29 31.47 3kr4 h VAL 471 CO 0.13 0.08 -0.14 0.22 0.02 0.00 0.00 177.57 177.87 3kr4 h TYR 472 N 0.43 -0.36 -0.08 1.57 3.20 -1.36 -2.62 116.97 117.75 3kr4 h TYR 472 Ca 0.13 0.03 0.01 0.00 3.14 0.00 0.00 58.73 62.04 3kr4 h TYR 472 Cb -0.01 0.19 -0.01 0.00 1.54 0.00 0.00 36.73 38.44 3kr4 h TYR 472 CO -0.07 -0.21 0.02 0.00 -1.64 0.00 0.00 178.16 176.26 3kr4 h ALA 473 N 1.02 0.09 -0.27 1.82 0.00 -0.73 -2.58 119.26 118.61 3kr4 h ALA 473 Ca 0.13 0.01 0.02 0.00 0.00 0.00 0.00 54.91 55.07 3kr4 h ALA 473 Cb 0.32 0.01 -0.01 0.00 0.00 0.00 0.00 17.79 18.10 3kr4 h ALA 473 CO -0.30 -0.44 0.18 1.49 0.00 0.00 0.00 179.25 180.18 3kr4 h GLU 474 N 0.07 0.28 0.00 0.00 4.81 -1.15 -1.52 114.58 117.06 3kr4 h GLU 474 Ca 0.04 -0.02 -0.02 0.00 -0.13 0.00 0.00 59.36 59.23 3kr4 h GLU 474 Cb 0.02 -0.06 -0.00 0.00 0.63 0.00 0.00 28.75 29.34 3kr4 h GLU 474 CO -0.04 0.18 -0.11 0.87 -0.73 0.00 0.00 179.01 179.18 3kr4 h LYS 475 N 0.29 0.00 0.00 1.92 1.57 -1.07 -1.92 116.57 117.35 3kr4 h LYS 475 Ca 0.11 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.89 3kr4 h LYS 475 Cb 0.09 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.40 3kr4 h LYS 475 CO -0.02 0.11 0.00 1.28 -0.57 0.00 0.00 179.45 180.25 3kr4 n LEU 476 N -3.59 0.28 -2.47 2.94 4.77 -0.57 -4.92 117.00 113.44 3kr4 n LEU 476 Ca -0.02 0.57 -0.10 0.00 -0.03 0.00 0.00 56.01 56.44 3kr4 n LEU 476 Cb 0.23 -0.54 0.05 0.00 -2.33 0.00 0.00 43.42 40.84 3kr4 n LEU 476 CO 0.29 -0.40 0.05 0.61 -1.33 0.00 0.00 177.39 176.62 3kr4 n GLY 477 N -0.09 -0.11 3.96 -0.72 0.00 -0.72 -5.04 105.19 102.46 3kr4 n GLY 477 Ca 0.03 -0.03 -0.23 0.00 0.00 0.00 0.00 46.02 45.79 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 -3.22 4.00 0.07 1.61 -7.23 -1.26 -4.96 120.40 109.41 3kr4 s VAL 478 Ca 0.08 -0.53 -0.07 0.00 -1.81 0.00 0.00 61.98 59.64 3kr4 s VAL 478 Cb -0.01 -3.47 -0.30 0.00 0.56 0.00 0.00 36.38 33.16 3kr4 s VAL 478 CO 0.43 -0.32 1.11 0.44 -0.31 0.00 0.00 175.10 176.46 3kr4 h ASP 479 N 0.44 0.52 -4.17 4.85 3.32 -0.55 -3.47 116.42 117.36 3kr4 h ASP 479 Ca -0.46 -0.56 -0.27 0.00 0.02 0.00 0.00 57.03 55.77 3kr4 h ASP 479 Cb 1.25 -0.17 -0.26 0.00 0.22 0.00 0.00 39.33 40.37 3kr4 h ASP 479 CO 0.57 1.43 -0.73 -0.31 -1.72 0.00 0.00 179.24 178.48 3kr4 s TYR 480 N -2.66 0.34 -0.17 4.55 2.02 -1.04 -3.99 117.35 116.40 3kr4 s TYR 480 Ca -0.05 -0.20 0.01 0.00 -0.37 0.00 0.00 57.07 56.46 3kr4 s TYR 480 Cb 0.06 -0.22 0.02 0.00 -0.40 0.00 0.00 41.96 41.43 3kr4 s TYR 480 CO 0.90 -0.05 -0.20 0.42 -1.57 0.00 0.00 175.55 175.05 3kr4 s ILE 481 N -0.51 2.01 -0.18 2.71 1.01 -0.60 -1.03 121.20 124.61 3kr4 s ILE 481 Ca -0.03 -0.92 -0.00 0.00 0.00 0.00 0.00 60.65 59.70 3kr4 s ILE 481 Cb -0.04 -1.81 0.01 0.00 0.01 0.00 0.00 42.46 40.62 3kr4 s ILE 481 CO -0.00 0.53 -0.16 -0.69 0.00 0.00 0.00 174.94 174.62 3kr4 s VAL 482 N 1.22 2.48 0.12 2.92 1.01 -0.50 -1.61 120.40 126.05 3kr4 s VAL 482 Ca 0.03 -0.81 0.04 0.00 0.00 0.00 0.00 61.98 61.23 3kr4 s VAL 482 Cb -0.13 -2.06 -0.04 0.00 0.00 0.00 0.00 36.38 34.15 3kr4 s VAL 482 CO -0.11 0.51 0.13 1.51 0.00 0.00 0.00 175.10 177.15 3kr4 s ASP 483 N 1.15 5.67 -0.01 3.32 1.47 -0.47 -0.67 116.67 127.13 3kr4 s ASP 483 Ca 0.01 -0.02 0.00 0.00 1.18 0.00 0.00 52.55 53.73 3kr4 s ASP 483 Cb -0.14 -1.54 0.01 0.00 -0.34 0.00 0.00 42.92 40.91 3kr4 s ASP 483 CO -0.06 0.12 -0.00 -0.51 0.68 0.00 0.00 175.17 175.39 3kr4 s ILE 484 N -1.59 0.13 -0.18 2.11 2.07 0.23 -1.26 121.20 122.71 3kr4 s ILE 484 Ca 0.31 0.03 -0.24 0.00 -1.41 0.00 0.00 60.65 59.34 3kr4 s ILE 484 Cb -0.11 -0.18 0.06 0.00 0.13 0.00 0.00 42.46 42.36 3kr4 s ILE 484 CO 0.24 0.09 0.63 0.00 -1.91 0.00 0.00 174.94 173.99 3kr4 s ALA 485 N 0.53 -1.58 -1.35 1.50 0.00 -0.61 -1.42 121.76 118.83 3kr4 s ALA 485 Ca -0.05 1.60 -0.13 0.00 0.00 0.00 0.00 51.96 53.38 3kr4 s ALA 485 Cb -0.08 -0.73 0.10 0.00 0.00 0.00 0.00 23.12 22.42 3kr4 s ALA 485 CO -0.01 -0.32 1.94 0.25 0.00 0.00 0.00 175.76 177.63 3kr4 n THR 486 N 2.20 3.93 -0.03 0.00 -2.24 -1.26 -0.13 114.28 116.76 3kr4 n THR 486 Ca -0.16 -3.85 -0.20 0.00 -2.27 0.00 0.00 64.05 57.57 3kr4 n THR 486 Cb 0.56 -2.47 -0.14 0.00 -2.10 0.00 0.00 70.33 66.19 3kr4 n THR 486 CO 0.00 0.00 0.00 -0.11 -0.57 0.00 0.00 175.07 174.39 3kr4 n LEU 487 N 5.58 2.56 -3.76 3.22 7.94 -1.26 -4.73 117.00 126.55 3kr4 n LEU 487 Ca 0.45 0.14 -0.17 0.00 -1.11 0.00 0.00 56.01 55.33 3kr4 n LEU 487 Cb 0.39 -0.97 -0.17 0.00 0.53 0.00 0.00 43.42 43.21 3kr4 n LEU 487 CO 0.82 0.84 -0.36 0.42 -1.11 0.00 0.00 177.39 178.01 3kr4 s THR 488 N -2.55 0.01 0.51 1.96 -4.23 -1.26 -4.96 115.64 105.12 3kr4 s THR 488 Ca -0.24 0.22 0.36 0.00 -1.18 0.00 0.00 61.69 60.85 3kr4 s THR 488 Cb 0.07 -0.16 0.38 0.00 1.34 0.00 0.00 72.50 74.13 3kr4 s THR 488 CO 0.74 0.13 2.23 1.23 -0.54 0.00 0.00 174.62 178.40 3kr4 h GLY 489 N 7.58 0.00 0.34 3.99 0.00 -1.93 -2.59 103.07 110.46 3kr4 h GLY 489 Ca -0.37 0.00 0.21 0.00 0.00 0.00 0.00 47.33 47.17 3kr4 h GLY 489 CO 0.40 0.00 0.63 0.00 0.00 0.00 0.00 176.54 177.57 3kr4 h ALA 490 N 1.97 2.55 -0.80 3.60 0.00 -1.96 -2.06 119.26 122.56 3kr4 h ALA 490 Ca -0.00 -0.02 0.14 0.00 0.00 0.00 0.00 54.91 55.02 3kr4 h ALA 490 Cb 0.15 0.05 -0.06 0.00 0.00 0.00 0.00 17.79 17.94 3kr4 h ALA 490 CO 0.00 -1.00 0.53 0.52 0.00 0.00 0.00 179.25 179.30 3kr4 h MET 491 N 0.00 0.54 0.00 0.00 2.86 -1.86 -0.10 114.93 116.37 3kr4 h MET 491 Ca 0.34 -0.03 -0.00 0.00 -2.06 0.00 0.00 59.70 57.94 3kr4 h MET 491 Cb 1.59 -0.12 -0.00 0.00 0.06 0.00 0.00 31.60 33.13 3kr4 h MET 491 CO -0.00 0.36 -0.02 -0.07 1.06 0.00 0.00 176.91 178.24 3kr4 h LEU 492 N 0.55 0.00 0.00 1.22 3.38 -1.61 -1.13 115.31 117.73 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 0.73 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.48 3kr4 h LEU 492 CO -0.15 0.02 -1.30 -1.22 0.09 0.00 0.00 178.44 175.88 3kr4 n TYR 493 N -3.95 0.25 -0.09 1.13 4.02 -0.12 -3.63 117.16 114.77 3kr4 n TYR 493 Ca -0.03 0.07 -0.10 0.00 -0.01 0.00 0.00 57.90 57.84 3kr4 n TYR 493 Cb 0.10 -0.47 -0.03 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 -2.08 1.92 -0.02 7.72 3.41 -0.75 -4.80 113.62 119.02 3kr4 n SER 494 Ca 0.00 0.39 0.04 0.00 -0.26 0.00 0.00 58.87 59.03 3kr4 n SER 494 Cb 0.48 -0.77 -0.09 0.00 -0.26 0.00 0.00 64.21 63.56 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 0.00 0.00 1.04 4.77 -0.72 -5.10 117.00 112.52 3kr4 n LEU 495 Ca -0.16 0.00 0.00 0.00 -0.03 0.00 0.00 56.01 55.82 3kr4 n LEU 495 Cb 0.50 0.06 0.00 0.00 -2.33 0.00 0.00 43.42 41.65 3kr4 n LEU 495 CO 0.18 0.06 0.00 0.61 -1.33 0.00 0.00 177.39 176.91 3kr4 n GLY 496 N 1.94 -0.17 0.03 -0.72 0.00 -0.51 -4.35 105.19 101.41 3kr4 n GLY 496 Ca -0.05 -1.18 0.12 0.00 0.00 0.00 0.00 46.02 44.90 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 0.15 -0.04 2.61 -2.24 -1.26 -4.18 114.28 109.32 3kr4 n THR 497 Ca 0.00 -0.16 -0.21 0.00 -2.27 0.00 0.00 64.05 61.41 3kr4 n THR 497 Cb 0.00 0.18 -0.13 0.00 -2.10 0.00 0.00 70.33 68.28 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 -1.82 2.05 -4.42 3.42 7.64 -1.26 -4.19 113.62 115.04 3kr4 n SER 498 Ca 0.04 0.21 -0.33 0.00 1.01 0.00 0.00 58.87 59.79 3kr4 n SER 498 Cb 0.40 -0.82 -0.14 0.00 -1.01 0.00 0.00 64.21 62.64 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 -2.51 2.75 0.58 1.43 4.12 -1.26 -4.56 117.35 117.90 3kr4 s TYR 499 Ca -0.26 -0.42 -0.10 0.00 0.02 0.00 0.00 57.07 56.30 3kr4 s TYR 499 Cb 0.07 -1.74 -0.04 0.00 -1.52 0.00 0.00 41.96 38.73 3kr4 s TYR 499 CO 0.70 -0.03 0.98 0.00 0.02 0.00 0.00 175.55 177.22 3kr4 s ALA 500 N -0.16 3.16 -0.09 3.71 0.00 -0.88 -4.59 121.76 122.91 3kr4 s ALA 500 Ca -0.01 -0.14 -0.03 0.00 0.00 0.00 0.00 51.96 51.78 3kr4 s ALA 500 Cb -0.13 -2.99 -0.03 0.00 0.00 0.00 0.00 23.12 19.96 3kr4 s ALA 500 CO 0.03 -0.58 0.03 0.20 0.00 0.00 0.00 175.76 175.45 3kr4 s GLY 501 N -4.05 1.93 -0.03 0.00 0.00 -1.12 -0.77 107.32 103.28 3kr4 s GLY 501 Ca 0.54 -0.78 0.07 0.00 0.00 0.00 0.00 44.72 44.55 3kr4 s GLY 501 CO 0.50 -0.55 -0.25 0.54 0.00 0.00 0.00 173.10 173.34 3kr4 s VAL 502 N -0.94 2.16 0.10 1.40 0.11 0.01 -1.13 120.40 122.11 3kr4 s VAL 502 Ca 0.14 -1.07 0.06 0.00 -2.93 0.00 0.00 61.98 58.19 3kr4 s VAL 502 Cb -0.11 -1.76 -0.03 0.00 -1.53 0.00 0.00 36.38 32.94 3kr4 s VAL 502 CO 0.04 0.58 -0.15 -0.36 -3.33 0.00 0.00 175.10 171.87 3kr4 s PHE 503 N -0.57 1.40 0.15 1.54 0.08 0.01 -0.88 117.98 119.71 3kr4 s PHE 503 Ca 0.09 -0.50 -0.24 0.00 0.12 0.00 0.00 56.93 56.40 3kr4 s PHE 503 Cb -0.10 -0.75 0.08 0.00 -0.57 0.00 0.00 43.02 41.67 3kr4 s PHE 503 CO -0.00 0.13 1.05 0.20 -0.10 0.00 0.00 175.22 176.49 3kr4 s GLY 504 N -2.13 -0.04 0.00 4.36 0.00 -1.26 -0.37 107.32 107.87 3kr4 s GLY 504 Ca 0.05 -0.10 0.21 0.00 0.00 0.00 0.00 44.72 44.88 3kr4 s GLY 504 CO 0.03 1.63 1.40 1.16 0.00 0.00 0.00 173.10 177.32 3kr4 n ASN 505 N -0.93 3.49 -3.59 1.64 0.23 -0.33 -4.81 115.26 110.95 3kr4 n ASN 505 Ca -0.04 -1.97 -0.15 0.00 -0.53 0.00 0.00 54.58 51.89 3kr4 n ASN 505 Cb 0.60 -0.31 -0.13 0.00 -2.08 0.00 0.00 39.78 37.86 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 -1.26 0.66 0.21 0.53 3.84 -1.26 -4.88 114.94 112.79 3kr4 s ASN 506 Ca 0.39 0.32 -0.09 0.00 0.21 0.00 0.00 52.86 53.69 3kr4 s ASN 506 Cb 0.22 0.61 0.16 0.00 -0.55 0.00 0.00 41.25 41.69 3kr4 s ASN 506 CO 0.30 -0.27 1.84 -0.08 -2.79 0.00 0.00 177.10 176.09 3kr4 h GLU 507 N 8.29 1.10 -0.17 0.43 4.81 -1.96 -0.94 114.58 126.14 3kr4 h GLU 507 Ca -0.15 -0.12 0.01 0.00 -0.13 0.00 0.00 59.36 58.96 3kr4 h GLU 507 Cb 1.13 -0.22 -0.01 0.00 0.63 0.00 0.00 28.75 30.28 3kr4 h GLU 507 CO 0.19 0.81 0.10 0.93 -0.73 0.00 0.00 179.01 180.31 3kr4 h GLU 508 N 1.10 0.21 -0.45 1.92 5.08 -1.99 -0.05 114.58 120.39 3kr4 h GLU 508 Ca 0.28 -0.01 -0.01 0.00 -1.00 0.00 0.00 59.36 58.61 3kr4 h GLU 508 Cb 0.02 -0.05 -0.02 0.00 0.50 0.00 0.00 28.75 29.20 3kr4 h GLU 508 CO -0.05 0.14 0.23 1.25 -1.00 0.00 0.00 179.01 179.58 3kr4 h LEU 509 N 0.21 0.58 -0.60 1.33 5.85 -1.93 -1.23 115.31 119.53 3kr4 h LEU 509 Ca 0.07 -0.12 0.04 0.00 0.84 0.00 0.00 57.88 58.71 3kr4 h LEU 509 Cb -0.01 -0.15 -0.05 0.00 0.37 0.00 0.00 40.66 40.83 3kr4 h LEU 509 CO -0.03 0.53 0.34 0.40 -0.34 0.00 0.00 178.44 179.34 3kr4 h ILE 510 N 0.59 1.00 -0.79 4.05 2.04 -0.86 -1.47 117.51 122.07 3kr4 h ILE 510 Ca 0.16 -0.22 -0.04 0.00 1.00 0.00 0.00 64.86 65.75 3kr4 h ILE 510 Cb 0.10 0.30 -0.04 0.00 -0.74 0.00 0.00 36.82 36.44 3kr4 h ILE 510 CO -0.02 0.12 0.33 0.78 0.00 0.00 0.00 178.15 179.35 3kr4 h ASN 511 N 0.65 1.07 -0.88 1.72 2.35 -0.71 -0.88 115.58 118.90 3kr4 h ASN 511 Ca 0.26 -0.16 0.07 0.00 -0.55 0.00 0.00 56.30 55.93 3kr4 h ASN 511 Cb 0.11 -0.28 -0.07 0.00 0.05 0.00 0.00 38.32 38.14 3kr4 h ASN 511 CO -0.15 0.94 0.54 0.11 -1.65 0.00 0.00 177.43 177.22 3kr4 h LYS 512 N 1.14 0.93 -0.44 0.81 1.57 -0.70 -0.53 116.57 119.35 3kr4 h LYS 512 Ca 0.26 -0.06 -0.06 0.00 -1.87 0.00 0.00 60.65 58.93 3kr4 h LYS 512 Cb 0.19 -0.21 -0.02 0.00 0.08 0.00 0.00 32.23 32.28 3kr4 h LYS 512 CO -0.02 0.61 0.03 0.82 -0.57 0.00 0.00 179.45 180.32 3kr4 h ILE 513 N 0.96 1.25 -0.72 1.86 1.08 -0.50 -0.76 117.51 120.68 3kr4 h ILE 513 Ca 0.40 -0.98 -0.07 0.00 -0.39 0.00 0.00 64.86 63.82 3kr4 h ILE 513 Cb 0.24 1.03 -0.03 0.00 -3.07 0.00 0.00 36.82 34.99 3kr4 h ILE 513 CO -0.20 0.34 0.20 -0.07 -0.69 0.00 0.00 178.15 177.73 3kr4 h LEU 514 N 0.60 1.08 -0.86 1.44 3.38 -0.81 -0.58 115.31 119.56 3kr4 h LEU 514 Ca 0.13 -0.22 -0.03 0.00 0.09 0.00 0.00 57.88 57.84 3kr4 h LEU 514 Cb 0.44 -0.28 -0.04 0.00 0.09 0.00 0.00 40.66 40.87 3kr4 h LEU 514 CO 0.02 1.02 0.41 -0.61 0.09 0.00 0.00 178.44 179.36 3kr4 h GLN 515 N 1.08 1.23 -0.23 1.13 5.75 -0.87 -1.60 115.11 121.61 3kr4 h GLN 515 Ca 0.23 -0.18 -0.05 0.00 -0.15 0.00 0.00 58.65 58.50 3kr4 h GLN 515 Cb 0.35 -0.22 -0.01 0.00 1.07 0.00 0.00 27.48 28.66 3kr4 h GLN 515 CO -0.00 0.95 -0.07 0.77 -2.65 0.00 0.00 178.83 177.83 3kr4 h SER 516 N 1.22 0.34 -0.51 -0.69 0.02 -0.67 -1.64 113.55 111.62 3kr4 h SER 516 Ca 0.29 -0.06 -0.05 0.00 -0.84 0.00 0.00 61.79 61.13 3kr4 h SER 516 Cb 0.12 -0.09 -0.02 0.00 0.14 0.00 0.00 62.40 62.55 3kr4 h SER 516 CO -0.04 0.45 0.11 -1.28 -1.14 0.00 0.00 176.83 174.94 3kr4 h SER 517 N 0.35 0.79 0.12 3.07 0.87 -0.64 -0.43 113.55 117.68 3kr4 h SER 517 Ca 0.07 -0.24 -0.01 0.00 -1.23 0.00 0.00 61.79 60.39 3kr4 h SER 517 Cb 0.34 -0.21 0.00 0.00 -0.44 0.00 0.00 62.40 62.10 3kr4 h SER 517 CO 0.02 0.83 -0.06 0.50 -0.53 0.00 0.00 176.83 177.58 3kr4 h LYS 518 N 0.72 -0.15 0.00 2.24 3.64 -0.78 -0.40 116.57 121.83 3kr4 h LYS 518 Ca 0.16 0.01 -0.04 0.00 -1.27 0.00 0.00 60.65 59.51 3kr4 h LYS 518 Cb 0.35 0.04 -0.01 0.00 -0.41 0.00 0.00 32.23 32.20 3kr4 h LYS 518 CO 0.00 -0.06 -0.17 1.79 -2.27 0.00 0.00 179.45 178.75 3kr4 h THR 519 N -0.21 0.30 0.00 1.00 1.35 -1.26 -2.96 112.91 111.13 3kr4 h THR 519 Ca -0.02 -1.35 0.00 0.00 -0.55 0.00 0.00 66.41 64.49 3kr4 h THR 519 Cb 0.17 2.08 0.00 0.00 -1.73 0.00 0.00 68.15 68.67 3kr4 h THR 519 CO 0.03 0.17 -0.94 -1.54 -0.25 0.00 0.00 175.52 172.98 3kr4 n SER 520 N -3.16 0.64 -2.51 5.36 3.41 -0.18 -4.88 113.62 112.31 3kr4 n SER 520 Ca 0.03 -0.05 -0.20 0.00 -0.26 0.00 0.00 58.87 58.39 3kr4 n SER 520 Cb 0.57 0.61 0.02 0.00 -0.26 0.00 0.00 64.21 65.15 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 -2.09 -5.60 -4.25 4.04 3.02 -0.18 -4.82 115.26 105.37 3kr4 n ASN 521 Ca 0.02 -0.17 -0.39 0.00 -0.03 0.00 0.00 54.58 54.01 3kr4 n ASN 521 Cb 0.45 -4.51 -0.11 0.00 -0.61 0.00 0.00 39.78 35.00 3kr4 n ASN 521 CO 0.00 0.00 0.00 -1.61 -2.62 0.00 0.00 177.26 173.03 3kr4 s GLU 522 N -5.34 2.53 0.21 3.52 2.02 -1.07 -4.95 118.70 115.62 3kr4 s GLU 522 Ca 0.17 -1.42 -0.30 0.00 0.02 0.00 0.00 54.97 53.44 3kr4 s GLU 522 Cb -0.07 -3.64 -0.09 0.00 0.10 0.00 0.00 34.13 30.42 3kr4 s GLU 522 CO 0.21 -0.87 1.35 -1.25 0.02 0.00 0.00 175.26 174.71 3kr4 s PRO 523 N 1.38 4.36 0.04 0.39 0.04 -1.26 -4.53 135.00 135.41 3kr4 s PRO 523 Ca 0.02 2.12 0.01 0.00 0.04 0.00 0.00 61.00 63.19 3kr4 s PRO 523 Cb -0.22 -3.17 -0.03 0.00 0.04 0.00 0.00 34.50 31.12 3kr4 s PRO 523 CO 0.01 -0.30 -0.06 0.08 0.04 0.00 0.00 177.00 176.78 3kr4 s VAL 524 N 0.11 0.38 -0.03 -0.36 1.01 -1.26 -2.07 120.40 118.19 3kr4 s VAL 524 Ca 0.58 -1.18 0.01 0.00 0.00 0.00 0.00 61.98 61.38 3kr4 s VAL 524 Cb -0.38 -0.69 0.02 0.00 0.00 0.00 0.00 36.38 35.33 3kr4 s VAL 524 CO 0.39 -0.53 -0.01 0.86 0.00 0.00 0.00 175.10 175.81 3kr4 s TRP 525 N -1.89 0.34 -0.09 5.22 -0.11 0.05 -4.89 118.94 117.57 3kr4 s TRP 525 Ca -0.08 -0.02 -0.30 0.00 1.22 0.00 0.00 56.10 56.92 3kr4 s TRP 525 Cb -0.07 -0.39 -0.02 0.00 -1.50 0.00 0.00 33.47 31.49 3kr4 s TRP 525 CO -0.02 -0.11 1.11 -0.46 -4.62 0.00 0.00 176.95 172.86 3kr4 s TRP 526 N 0.83 3.32 0.14 5.86 -0.00 -1.26 -0.81 118.94 127.02 3kr4 s TRP 526 Ca -0.09 1.38 0.09 0.00 -0.00 0.00 0.00 56.10 57.49 3kr4 s TRP 526 Cb -0.12 -3.32 -0.04 0.00 -0.00 0.00 0.00 33.47 29.99 3kr4 s TRP 526 CO -0.01 -0.83 -0.18 -0.51 -0.00 0.00 0.00 176.95 175.41 3kr4 s LEU 527 N 2.23 2.68 0.25 5.86 1.43 -0.06 -4.90 118.68 126.17 3kr4 s LEU 527 Ca 0.52 -0.62 -0.17 0.00 -1.03 0.00 0.00 54.13 52.83 3kr4 s LEU 527 Cb -0.21 -1.49 -0.08 0.00 0.03 0.00 0.00 46.19 44.43 3kr4 s LEU 527 CO 0.19 0.16 0.71 -2.16 0.23 0.00 0.00 176.35 175.47 3kr4 s PRO 528 N -2.33 4.13 -0.51 1.29 0.04 -1.26 -4.37 135.00 131.99 3kr4 s PRO 528 Ca 0.19 0.75 -0.20 0.00 0.04 0.00 0.00 61.00 61.78 3kr4 s PRO 528 Cb -0.10 -2.73 0.05 0.00 0.04 0.00 0.00 34.50 31.76 3kr4 s PRO 528 CO 0.11 0.32 0.68 0.42 0.04 0.00 0.00 177.00 178.57 3kr4 s ILE 529 N -1.68 4.78 -0.53 0.56 1.01 -1.26 -4.85 121.20 119.24 3kr4 s ILE 529 Ca 0.46 -0.30 -0.20 0.00 0.00 0.00 0.00 60.65 60.61 3kr4 s ILE 529 Cb -0.14 -4.33 0.06 0.00 0.01 0.00 0.00 42.46 38.06 3kr4 s ILE 529 CO 0.20 -0.84 0.71 -0.63 0.00 0.00 0.00 174.94 174.37 3kr4 s ILE 530 N 2.88 4.75 0.39 2.92 1.01 -1.26 -4.93 121.20 126.97 3kr4 s ILE 530 Ca 0.18 -0.39 0.27 0.00 0.00 0.00 0.00 60.65 60.72 3kr4 s ILE 530 Cb -0.17 -4.38 0.29 0.00 0.01 0.00 0.00 42.46 38.21 3kr4 s ILE 530 CO 0.14 -0.92 2.05 0.78 0.00 0.00 0.00 174.94 176.99 3kr4 h ASN 531 N 9.10 0.00 -0.98 3.58 2.35 -1.99 -2.53 115.58 125.11 3kr4 h ASN 531 Ca -0.27 0.00 0.26 0.00 -0.55 0.00 0.00 56.30 55.73 3kr4 h ASN 531 Cb 1.09 0.00 -0.06 0.00 0.05 0.00 0.00 38.32 39.40 3kr4 h ASN 531 CO 1.01 0.13 0.67 -0.08 -1.65 0.00 0.00 177.43 177.50 3kr4 h GLU 532 N 0.00 0.21 0.00 0.81 4.81 -2.05 -0.99 114.58 117.38 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 0.36 -0.05 0.00 0.00 0.63 0.00 0.00 28.75 29.70 3kr4 h GLU 532 CO 0.02 0.14 0.00 0.66 -0.73 0.00 0.00 179.01 179.10 3kr4 n TYR 533 N -4.42 0.35 -0.20 0.92 0.53 -0.95 -3.91 117.16 109.47 3kr4 n TYR 533 Ca 0.21 0.10 0.07 0.00 -1.02 0.00 0.00 57.90 57.27 3kr4 n TYR 533 Cb 0.91 -0.67 0.35 0.00 -1.03 0.00 0.00 39.34 38.90 3kr4 n TYR 533 CO 0.00 0.00 0.00 -0.09 -1.02 0.00 0.00 176.86 175.75 3kr4 h ARG 534 N 0.00 0.74 -0.22 -0.72 9.65 -1.35 -0.99 114.38 121.50 3kr4 h ARG 534 Ca 0.00 -0.04 0.06 0.00 -1.10 0.00 0.00 59.98 58.90 3kr4 h ARG 534 Cb 0.57 -0.17 -0.01 0.00 -1.39 0.00 0.00 29.97 28.97 3kr4 h ARG 534 CO 0.00 0.49 0.16 0.00 2.80 0.00 0.00 179.97 183.42 3kr4 h ALA 535 N 1.60 2.20 0.00 2.80 0.00 -1.77 0.17 119.26 124.25 3kr4 h ALA 535 Ca 0.34 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 55.24 3kr4 h ALA 535 Cb 0.32 0.02 0.00 0.00 0.00 0.00 0.00 17.79 18.12 3kr4 h ALA 535 CO -0.12 -0.27 0.00 0.25 0.00 0.00 0.00 179.25 179.11 3kr4 n THR 536 N -4.46 0.08 0.21 0.00 -2.24 -0.38 -1.40 114.28 106.09 3kr4 n THR 536 Ca 0.02 0.02 0.10 0.00 -2.27 0.00 0.00 64.05 61.92 3kr4 n THR 536 Cb 0.30 -0.61 0.26 0.00 -2.10 0.00 0.00 70.33 68.18 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 -1.10 3.09 -4.72 3.22 4.77 0.05 -3.70 117.00 118.60 3kr4 n LEU 537 Ca 0.17 -1.51 -0.42 0.00 -0.03 0.00 0.00 56.01 54.22 3kr4 n LEU 537 Cb 0.13 -0.36 -0.03 0.00 -2.33 0.00 0.00 43.42 40.82 3kr4 n LEU 537 CO 0.16 0.76 0.84 0.20 -1.33 0.00 0.00 177.39 178.02 3kr4 s ASN 538 N -1.08 7.16 0.05 -1.43 0.01 -0.50 -0.40 114.94 118.75 3kr4 s ASN 538 Ca 0.39 2.04 0.02 0.00 -0.71 0.00 0.00 52.86 54.60 3kr4 s ASN 538 Cb 0.20 -2.59 -0.04 0.00 0.41 0.00 0.00 41.25 39.24 3kr4 s ASN 538 CO 0.27 -0.37 0.06 -0.55 -1.51 0.00 0.00 177.10 175.01 3kr4 s SER 539 N 0.59 5.47 0.26 -1.22 0.15 -1.26 -4.65 113.70 113.03 3kr4 s SER 539 Ca 0.55 0.01 0.07 0.00 0.70 0.00 0.00 55.95 57.28 3kr4 s SER 539 Cb -0.29 -1.47 0.31 0.00 -1.71 0.00 0.00 66.02 62.86 3kr4 s SER 539 CO 0.32 0.21 1.59 0.50 1.20 0.00 0.00 173.24 177.06 3kr4 h LYS 540 N 3.63 0.12 0.00 5.44 1.63 -1.96 -3.40 116.57 122.03 3kr4 h LYS 540 Ca -0.48 -0.08 -0.08 0.00 -0.85 0.00 0.00 60.65 59.16 3kr4 h LYS 540 Cb 1.17 0.01 -0.01 0.00 -0.60 0.00 0.00 32.23 32.80 3kr4 h LYS 540 CO 0.63 0.69 -1.28 0.66 -3.45 0.00 0.00 179.45 176.70 3kr4 n TYR 541 N -3.85 0.00 -2.43 1.91 4.01 -1.26 -5.06 117.16 110.48 3kr4 n TYR 541 Ca -0.02 0.00 -0.24 0.00 -0.16 0.00 0.00 57.90 57.48 3kr4 n TYR 541 Cb 0.61 -0.19 0.07 0.00 -0.31 0.00 0.00 39.34 39.53 3kr4 n TYR 541 CO 0.00 0.00 0.00 0.00 -0.46 0.00 0.00 176.86 176.40 3kr4 s ALA 542 N -2.10 3.50 0.41 -0.72 0.00 -1.26 -4.99 121.76 116.61 3kr4 s ALA 542 Ca -0.07 -1.29 0.12 0.00 0.00 0.00 0.00 51.96 50.73 3kr4 s ALA 542 Cb 0.02 -2.28 0.88 0.00 0.00 0.00 0.00 23.12 21.75 3kr4 s ALA 542 CO 0.10 -1.22 1.94 -0.44 0.00 0.00 0.00 175.76 176.14 3kr4 h ASP 543 N -0.41 0.08 -4.93 0.00 3.32 -1.67 -3.38 116.42 109.42 3kr4 h ASP 543 Ca -0.42 -0.02 -0.05 0.00 0.02 0.00 0.00 57.03 56.57 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 0.28 0.21 -0.51 -1.72 0.00 0.00 179.24 178.02 3kr4 s ILE 544 N -4.61 0.00 0.17 0.35 2.07 -0.99 -4.51 121.20 113.69 3kr4 s ILE 544 Ca -0.04 0.00 -0.16 0.00 -1.41 0.00 0.00 60.65 59.04 3kr4 s ILE 544 Cb 0.15 -1.00 -0.07 0.00 0.13 0.00 0.00 42.46 41.67 3kr4 s ILE 544 CO 0.71 0.00 0.60 0.20 -1.91 0.00 0.00 174.94 174.54 3kr4 s ASN 545 N -1.17 6.88 0.18 4.50 0.01 0.46 -1.32 114.94 124.47 3kr4 s ASN 545 Ca -0.10 1.17 -0.11 0.00 -0.71 0.00 0.00 52.86 53.10 3kr4 s ASN 545 Cb -0.00 -2.32 0.08 0.00 0.41 0.00 0.00 41.25 39.42 3kr4 s ASN 545 CO 0.09 0.07 1.70 -0.61 -1.51 0.00 0.00 177.10 176.85 3kr4 h GLN 546 N 3.46 0.97 -5.42 -0.60 4.15 -1.68 -3.46 115.11 112.53 3kr4 h GLN 546 Ca -0.48 -0.22 -0.48 0.00 0.77 0.00 0.00 58.65 58.24 3kr4 h GLN 546 Cb 1.19 -0.14 -0.14 0.00 0.21 0.00 0.00 27.48 28.61 3kr4 h GLN 546 CO 0.66 0.87 -0.66 0.96 -1.93 0.00 0.00 178.83 178.73 3kr4 s ILE 547 N -5.38 1.52 0.19 2.39 -4.36 -1.26 -4.94 121.20 109.37 3kr4 s ILE 547 Ca -0.13 -2.09 -0.25 0.00 -0.26 0.00 0.00 60.65 57.92 3kr4 s ILE 547 Cb 0.13 -2.51 -0.08 0.00 1.25 0.00 0.00 42.46 41.25 3kr4 s ILE 547 CO 0.82 -0.25 0.81 -0.55 0.24 0.00 0.00 174.94 176.01 3kr4 s SER 548 N -3.44 7.39 0.05 4.36 0.15 -1.26 -4.74 113.70 116.21 3kr4 s SER 548 Ca 0.31 1.68 -0.24 0.00 0.70 0.00 0.00 55.95 58.40 3kr4 s SER 548 Cb 0.05 -2.51 -0.17 0.00 -1.71 0.00 0.00 66.02 61.68 3kr4 s SER 548 CO 0.12 0.17 1.57 0.77 1.20 0.00 0.00 173.24 177.07 3kr4 h SER 549 N 4.13 0.01 0.00 5.45 4.64 -1.97 -3.41 113.55 122.40 3kr4 h SER 549 Ca -0.47 -0.18 -0.01 0.00 -0.47 0.00 0.00 61.79 60.66 3kr4 h SER 549 Cb 1.20 -0.00 -0.00 0.00 -0.31 0.00 0.00 62.40 63.29 3kr4 h SER 549 CO 0.66 0.19 -1.29 -1.54 -0.87 0.00 0.00 176.83 173.98 3kr4 n SER 550 N -5.00 3.60 -4.69 4.97 3.41 -1.26 -5.00 113.62 109.66 3kr4 n SER 550 Ca -0.07 0.00 -0.39 0.00 -0.26 0.00 0.00 58.87 58.15 3kr4 n SER 550 Cb 0.11 1.20 -0.06 0.00 -0.26 0.00 0.00 64.21 65.20 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 -2.39 5.14 -0.91 -3.33 1.01 -1.26 -4.95 120.40 113.72 3kr4 s VAL 551 Ca -0.02 0.96 0.25 0.00 0.00 0.00 0.00 61.98 63.17 3kr4 s VAL 551 Cb 0.04 -3.83 0.06 0.00 0.00 0.00 0.00 36.38 32.64 3kr4 s VAL 551 CO 0.25 0.24 1.48 0.29 0.00 0.00 0.00 175.10 177.37 3kr4 n LYS 552 N 4.32 0.08 -1.68 2.72 5.02 -1.26 -4.55 118.16 122.81 3kr4 n LYS 552 Ca -0.06 0.03 -0.42 0.00 -2.02 0.00 0.00 58.31 55.84 3kr4 n LYS 552 Cb 0.51 -1.55 -0.02 0.00 -0.02 0.00 0.00 35.03 33.95 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 -1.59 4.56 0.11 7.82 0.00 -1.26 -4.76 120.51 125.39 3kr4 n ALA 553 Ca 0.05 -3.69 0.01 0.00 0.00 0.00 0.00 53.44 49.81 3kr4 n ALA 553 Cb 0.36 -3.57 0.32 0.00 0.00 0.00 0.00 19.45 16.56 3kr4 n ALA 553 CO 0.00 0.00 0.00 0.66 0.00 0.00 0.00 177.50 178.16 3kr4 h SER 554 N 6.85 0.22 0.25 0.00 4.64 -1.99 -1.54 113.55 121.99 3kr4 h SER 554 Ca 0.50 -0.07 -0.10 0.00 -0.47 0.00 0.00 61.79 61.65 3kr4 h SER 554 Cb 0.69 -0.06 -0.01 0.00 -0.31 0.00 0.00 62.40 62.70 3kr4 h SER 554 CO 1.83 0.48 -0.41 0.28 -0.87 0.00 0.00 176.83 178.15 3kr4 h SER 555 N 0.20 0.22 -0.04 4.97 0.02 -1.94 0.65 113.55 117.63 3kr4 h SER 555 Ca 0.03 -0.09 -0.23 0.00 -0.84 0.00 0.00 61.79 60.66 3kr4 h SER 555 Cb 0.57 -0.06 0.02 0.00 0.14 0.00 0.00 62.40 63.06 3kr4 h SER 555 CO 0.04 0.61 -0.89 0.40 -1.14 0.00 0.00 176.83 175.85 3kr4 h ILE 556 N 0.18 1.30 -0.48 3.27 2.04 -1.75 -2.90 117.51 119.17 3kr4 h ILE 556 Ca 0.02 -2.13 -0.01 0.00 1.00 0.00 0.00 64.86 63.73 3kr4 h ILE 556 Cb 0.80 2.31 -0.02 0.00 -0.74 0.00 0.00 36.82 39.17 3kr4 h ILE 556 CO 0.06 0.66 0.24 0.58 0.00 0.00 0.00 178.15 179.69 3kr4 h VAL 557 N 0.34 1.18 -0.69 1.67 2.07 -0.90 -1.92 116.25 118.00 3kr4 h VAL 557 Ca -0.10 -0.49 0.07 0.00 0.82 0.00 0.00 66.70 67.00 3kr4 h VAL 557 Cb 1.55 0.63 -0.06 0.00 -1.52 0.00 0.00 31.29 31.88 3kr4 h VAL 557 CO 0.18 0.19 0.37 0.00 0.02 0.00 0.00 177.57 178.34 3kr4 h ALA 558 N 1.09 0.94 -0.56 1.67 0.00 -0.94 -0.44 119.26 121.00 3kr4 h ALA 558 Ca 0.17 0.03 -0.01 0.00 0.00 0.00 0.00 54.91 55.09 3kr4 h ALA 558 Cb 0.09 -0.10 -0.03 0.00 0.00 0.00 0.00 17.79 17.75 3kr4 h ALA 558 CO -0.02 0.03 0.31 0.77 0.00 0.00 0.00 179.25 180.33 3kr4 h SER 559 N 0.67 0.71 -0.69 0.00 0.02 -1.26 -0.91 113.55 112.09 3kr4 h SER 559 Ca 0.32 -0.09 0.01 0.00 -0.84 0.00 0.00 61.79 61.18 3kr4 h SER 559 Cb 0.25 -0.18 -0.03 0.00 0.14 0.00 0.00 62.40 62.57 3kr4 h SER 559 CO -0.21 0.60 0.46 -0.07 -1.14 0.00 0.00 176.83 176.47 3kr4 h LEU 560 N 0.76 0.79 0.02 5.07 3.38 -0.82 -0.75 115.31 123.76 3kr4 h LEU 560 Ca 0.20 -0.02 0.02 0.00 0.09 0.00 0.00 57.88 58.17 3kr4 h LEU 560 Cb 0.05 -0.20 -0.02 0.00 0.09 0.00 0.00 40.66 40.58 3kr4 h LEU 560 CO -0.03 0.57 -0.12 0.15 0.09 0.00 0.00 178.44 179.10 3kr4 h PHE 561 N 0.93 -0.31 -0.84 1.13 3.04 -0.73 -3.09 116.94 117.06 3kr4 h PHE 561 Ca 0.26 0.01 -0.02 0.00 3.98 0.00 0.00 57.97 62.19 3kr4 h PHE 561 Cb -0.10 0.14 -0.04 0.00 2.56 0.00 0.00 35.95 38.51 3kr4 h PHE 561 CO -0.03 -0.19 0.44 -0.07 -2.02 0.00 0.00 178.31 176.45 3kr4 h LEU 562 N -0.22 1.07 -1.99 0.59 3.38 -0.96 -2.00 115.31 115.18 3kr4 h LEU 562 Ca 0.04 -0.11 0.14 0.00 0.09 0.00 0.00 57.88 58.04 3kr4 h LEU 562 Cb 0.26 -0.27 -0.02 0.00 0.09 0.00 0.00 40.66 40.72 3kr4 h LEU 562 CO -0.11 0.88 0.45 0.50 0.09 0.00 0.00 178.44 180.24 3kr4 h LYS 563 N 1.18 0.00 0.00 1.13 3.64 -1.06 0.11 116.57 121.57 3kr4 h LYS 563 Ca 0.29 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.67 3kr4 h LYS 563 Cb 0.06 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 31.88 3kr4 h LYS 563 CO -0.04 0.00 0.00 0.39 -2.27 0.00 0.00 179.45 177.53 3kr4 n GLU 564 N -3.93 0.05 -0.22 1.90 -0.58 -0.75 -2.79 120.64 114.32 3kr4 n GLU 564 Ca 0.09 0.29 0.08 0.00 -0.42 0.00 0.00 57.16 57.20 3kr4 n GLU 564 Cb 0.65 -1.60 0.20 0.00 -0.57 0.00 0.00 31.44 30.12 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 -1.71 0.59 -3.93 -0.32 3.01 0.38 -4.80 117.46 110.68 3kr4 n PHE 565 Ca 0.03 -0.45 -0.29 0.00 1.01 0.00 0.00 57.45 57.76 3kr4 n PHE 565 Cb 0.19 -0.02 -0.16 0.00 -0.01 0.00 0.00 39.48 39.48 3kr4 n PHE 565 CO 0.00 0.00 0.00 0.08 1.01 0.00 0.00 176.76 177.85 3kr4 s VAL 566 N -1.03 1.28 -0.18 -4.37 1.01 -1.12 -3.85 120.40 112.13 3kr4 s VAL 566 Ca 0.31 -0.67 -0.14 0.00 0.00 0.00 0.00 61.98 61.49 3kr4 s VAL 566 Cb 0.17 -1.37 -0.21 0.00 0.00 0.00 0.00 36.38 34.96 3kr4 s VAL 566 CO 0.22 0.21 0.20 0.00 0.00 0.00 0.00 175.10 175.74 3kr4 n GLN 567 N 4.83 0.65 -2.73 2.72 3.00 -1.26 -4.80 117.38 119.79 3kr4 n GLN 567 Ca -0.13 0.40 -0.02 0.00 -0.01 0.00 0.00 57.00 57.23 3kr4 n GLN 567 Cb 0.48 -1.70 0.10 0.00 0.00 0.00 0.00 30.24 29.12 3kr4 n GLN 567 CO 0.00 0.00 0.00 -1.71 0.00 0.00 0.00 177.06 175.35 3kr4 n ASN 568 N -3.96 -0.30 -3.98 1.08 5.15 -1.26 -5.10 115.26 106.89 3kr4 n ASN 568 Ca -0.35 -2.21 -0.15 0.00 -0.60 0.00 0.00 54.58 51.27 3kr4 n ASN 568 Cb 0.87 0.25 -0.14 0.00 -0.53 0.00 0.00 39.78 40.23 3kr4 n ASN 568 CO 0.00 0.00 0.00 -0.89 1.40 0.00 0.00 177.26 177.77 3kr4 s THR 569 N -1.40 0.41 0.20 -0.44 2.01 -1.26 -5.11 115.64 110.05 3kr4 s THR 569 Ca 0.18 -0.45 -0.32 0.00 0.31 0.00 0.00 61.69 61.41 3kr4 s THR 569 Cb 0.40 -0.39 -0.12 0.00 0.01 0.00 0.00 72.50 72.40 3kr4 s THR 569 CO -0.08 -0.03 1.73 0.00 -0.69 0.00 0.00 174.62 175.54 3kr4 s ALA 570 N -0.47 3.92 -0.03 7.40 0.00 -1.26 -4.92 121.76 126.41 3kr4 s ALA 570 Ca -0.02 1.58 -0.04 0.00 0.00 0.00 0.00 51.96 53.48 3kr4 s ALA 570 Cb -0.04 -3.70 0.01 0.00 0.00 0.00 0.00 23.12 19.38 3kr4 s ALA 570 CO -0.00 -0.95 0.10 -0.46 0.00 0.00 0.00 175.76 174.45 3kr4 s TRP 571 N 1.33 -0.05 0.04 0.00 -0.00 -1.26 -1.55 118.94 117.44 3kr4 s TRP 571 Ca 0.75 0.13 -0.00 0.00 -0.00 0.00 0.00 56.10 56.99 3kr4 s TRP 571 Cb -0.49 0.00 -0.03 0.00 -0.00 0.00 0.00 33.47 32.95 3kr4 s TRP 571 CO 0.32 -0.12 -0.03 0.00 -0.00 0.00 0.00 176.95 177.12 3kr4 s ALA 572 N -0.38 0.35 -0.05 5.86 0.00 -0.63 -1.19 121.76 125.72 3kr4 s ALA 572 Ca -0.05 -0.89 0.00 0.00 0.00 0.00 0.00 51.96 51.03 3kr4 s ALA 572 Cb -0.03 0.19 0.02 0.00 0.00 0.00 0.00 23.12 23.31 3kr4 s ALA 572 CO 0.00 -0.24 -0.02 -1.58 0.00 0.00 0.00 175.76 173.92 3kr4 s HIS 573 N -2.55 0.63 -0.25 0.00 2.46 0.50 -1.37 115.29 114.70 3kr4 s HIS 573 Ca -0.05 -0.15 -0.03 0.00 0.47 0.00 0.00 55.06 55.30 3kr4 s HIS 573 Cb -0.02 -0.63 0.02 0.00 -0.13 0.00 0.00 32.58 31.81 3kr4 s HIS 573 CO -0.05 -0.21 -0.03 0.42 -2.47 0.00 0.00 174.74 172.41 3kr4 s ILE 574 N 1.17 3.15 -0.36 0.89 1.01 -0.39 -0.81 121.20 125.86 3kr4 s ILE 574 Ca -0.07 -0.90 -0.15 0.00 0.00 0.00 0.00 60.65 59.53 3kr4 s ILE 574 Cb -0.14 -2.59 -0.01 0.00 0.01 0.00 0.00 42.46 39.74 3kr4 s ILE 574 CO -0.01 0.20 0.32 -0.62 0.00 0.00 0.00 174.94 174.82 3kr4 s ASP 575 N 1.38 6.13 -0.14 3.58 -1.08 -0.28 -1.57 116.67 124.68 3kr4 s ASP 575 Ca 0.01 -0.43 0.16 0.00 -0.52 0.00 0.00 52.55 51.77 3kr4 s ASP 575 Cb -0.16 -2.17 0.43 0.00 -1.46 0.00 0.00 42.92 39.55 3kr4 s ASP 575 CO -0.03 -0.34 1.33 2.30 0.52 0.00 0.00 175.17 178.95 3kr4 n ILE 576 N 5.20 1.99 -0.35 4.11 -5.35 0.82 -2.81 119.36 122.97 3kr4 n ILE 576 Ca -0.10 -1.80 0.13 0.00 -0.27 0.00 0.00 62.75 60.71 3kr4 n ILE 576 Cb 0.49 -0.12 0.33 0.00 -1.74 0.00 0.00 39.64 38.60 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 1.42 1.70 0.00 -1.28 0.00 -1.82 -1.54 119.26 117.74 3kr4 h ALA 577 Ca 0.00 0.07 -0.25 0.00 0.00 0.00 0.00 54.91 54.74 3kr4 h ALA 577 Cb 1.23 -0.09 -0.04 0.00 0.00 0.00 0.00 17.79 18.89 3kr4 h ALA 577 CO 0.14 -0.06 -1.33 0.78 0.00 0.00 0.00 179.25 178.78 3kr4 h GLY 578 N 0.76 0.00 0.28 0.00 0.00 -1.83 -3.39 103.07 98.89 3kr4 h GLY 578 Ca 0.57 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.90 3kr4 h GLY 578 CO -0.36 0.00 -1.15 3.33 0.00 0.00 0.00 176.54 178.36 3kr4 n VAL 579 N -3.20 0.06 -0.12 4.60 0.24 -1.04 -4.17 118.33 114.70 3kr4 n VAL 579 Ca -0.08 -0.17 -0.13 0.00 -2.04 0.00 0.00 64.34 61.92 3kr4 n VAL 579 Cb 0.99 0.50 -0.02 0.00 -1.47 0.00 0.00 33.84 33.83 3kr4 n VAL 579 CO 0.00 0.00 0.00 -1.28 -2.14 0.00 0.00 176.83 173.41 3kr4 h SER 580 N 0.00 0.93 -3.25 -1.34 0.87 -1.48 -3.43 113.55 105.84 3kr4 h SER 580 Ca 0.00 -0.45 -0.63 0.00 -1.23 0.00 0.00 61.79 59.48 3kr4 h SER 580 Cb 0.67 -0.26 -0.16 0.00 -0.44 0.00 0.00 62.40 62.20 3kr4 h SER 580 CO 0.00 1.18 -0.58 0.86 -0.53 0.00 0.00 176.83 177.76 3kr4 s TRP 581 N -4.46 3.23 -0.77 2.24 -0.11 -1.26 -1.16 118.94 116.64 3kr4 s TRP 581 Ca -0.12 0.06 -0.22 0.00 1.22 0.00 0.00 56.10 57.04 3kr4 s TRP 581 Cb 0.11 -2.01 0.08 0.00 -1.50 0.00 0.00 33.47 30.14 3kr4 s TRP 581 CO 0.86 0.21 1.10 1.21 -4.62 0.00 0.00 176.95 175.71 3kr4 s ASN 582 N 0.10 6.30 0.28 5.86 3.84 0.03 -4.89 114.94 126.47 3kr4 s ASN 582 Ca 0.04 -1.19 -0.01 0.00 0.21 0.00 0.00 52.86 51.91 3kr4 s ASN 582 Cb -0.12 -2.45 0.40 0.00 -0.55 0.00 0.00 41.25 38.53 3kr4 s ASN 582 CO 0.01 -1.43 1.82 -0.26 -2.79 0.00 0.00 177.10 174.46 3kr4 h PHE 583 N 9.50 0.84 -0.08 0.43 -1.00 -1.96 0.19 116.94 124.86 3kr4 h PHE 583 Ca -0.14 -0.08 -0.01 0.00 2.81 0.00 0.00 57.97 60.55 3kr4 h PHE 583 Cb 1.05 -0.24 -0.00 0.00 3.61 0.00 0.00 35.95 40.36 3kr4 h PHE 583 CO 1.07 0.71 -0.00 -0.22 -1.61 0.00 0.00 178.31 178.26 3kr4 h LYS 584 N 0.78 0.14 -0.01 1.51 3.64 -1.95 -3.04 116.57 117.64 3kr4 h LYS 584 Ca 0.17 -0.04 0.00 0.00 -1.27 0.00 0.00 60.65 59.51 3kr4 h LYS 584 Cb 0.30 -0.01 0.00 0.00 -0.41 0.00 0.00 32.23 32.11 3kr4 h LYS 584 CO 0.00 0.41 -0.13 0.00 -2.27 0.00 0.00 179.45 177.46 3kr4 n ALA 585 N -2.28 2.82 -3.52 5.00 0.00 -1.13 -4.96 120.51 116.44 3kr4 n ALA 585 Ca -0.07 -0.34 -0.21 0.00 0.00 0.00 0.00 53.44 52.82 3kr4 n ALA 585 Cb 0.19 -1.25 0.08 0.00 0.00 0.00 0.00 19.45 18.48 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 -0.62 -7.41 -3.52 0.00 1.74 0.63 -5.00 116.66 102.49 3kr4 n ARG 586 Ca 0.15 0.83 -0.12 0.00 -0.77 0.00 0.00 57.85 57.94 3kr4 n ARG 586 Cb 0.30 -5.83 -0.04 0.00 -1.02 0.00 0.00 32.46 25.87 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 1.16 0.87 5.56 -2.85 -1.08 -5.02 119.74 112.42 3kr4 s LYS 587 Ca 0.38 -0.46 -0.11 0.00 -1.00 0.00 0.00 55.97 54.77 3kr4 s LYS 587 Cb -0.17 0.53 0.12 0.00 -2.06 0.00 0.00 37.83 36.25 3kr4 s LYS 587 CO 0.72 -0.47 1.10 -2.14 0.10 0.00 0.00 175.35 174.66 3kr4 s PRO 588 N -3.40 1.44 0.04 1.78 0.02 -1.26 -0.79 135.00 132.83 3kr4 s PRO 588 Ca -0.00 1.17 0.22 0.00 0.02 0.00 0.00 61.00 62.40 3kr4 s PRO 588 Cb -0.00 -1.80 -0.22 0.00 0.02 0.00 0.00 34.50 32.50 3kr4 s PRO 588 CO -0.10 -2.21 0.66 1.63 -0.33 0.00 0.00 177.00 176.66 3kr4 n LYS 589 N -3.91 0.64 -2.22 5.54 5.02 -0.31 -4.63 118.16 118.29 3kr4 n LYS 589 Ca 0.09 -0.07 -0.09 0.00 -2.02 0.00 0.00 58.31 56.22 3kr4 n LYS 589 Cb 0.53 -1.63 -0.00 0.00 -0.02 0.00 0.00 35.03 33.91 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 1.25 0.02 3.75 0.72 0.00 -1.26 -4.90 105.19 104.78 3kr4 n GLY 590 Ca -0.04 -0.50 -0.41 0.00 0.00 0.00 0.00 46.02 45.07 3kr4 n GLY 590 CO 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 173.32 173.20 3kr4 s PHE 591 N -2.49 2.77 0.00 1.61 5.36 -1.26 -3.41 117.98 120.56 3kr4 s PHE 591 Ca 0.02 0.85 0.00 0.00 -0.96 0.00 0.00 56.93 56.84 3kr4 s PHE 591 Cb -0.01 -4.03 0.00 0.00 -0.34 0.00 0.00 43.02 38.64 3kr4 s PHE 591 CO 0.02 -3.40 0.00 0.41 -1.46 0.00 0.00 175.22 170.79 3kr4 n GLY 592 N 2.00 1.95 0.38 13.12 0.00 -1.26 -4.72 105.19 116.66 3kr4 n GLY 592 Ca 0.07 -0.04 -0.14 0.00 0.00 0.00 0.00 46.02 45.92 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 0.22 -0.40 1.61 2.07 -1.76 -0.05 116.25 117.95 3kr4 h VAL 593 Ca 0.00 0.00 -0.10 0.00 0.82 0.00 0.00 66.70 67.42 3kr4 h VAL 593 Cb 0.00 0.22 -0.01 0.00 -1.52 0.00 0.00 31.29 29.98 3kr4 h VAL 593 CO 0.00 0.00 -0.15 0.03 0.02 0.00 0.00 177.57 177.47 3kr4 h ARG 594 N -0.60 0.81 -0.20 1.57 3.08 -1.90 -1.32 114.38 115.80 3kr4 h ARG 594 Ca 0.03 -0.33 0.05 0.00 0.07 0.00 0.00 59.98 59.80 3kr4 h ARG 594 Cb 0.64 -0.03 -0.06 0.00 0.08 0.00 0.00 29.97 30.59 3kr4 h ARG 594 CO -0.23 0.96 -0.19 1.25 -1.07 0.00 0.00 179.97 180.69 3kr4 h LEU 595 N 0.62 -0.62 -0.50 3.04 5.85 -1.81 0.11 115.31 122.00 3kr4 h LEU 595 Ca 0.09 0.12 -0.14 0.00 0.84 0.00 0.00 57.88 58.79 3kr4 h LEU 595 Cb 0.69 0.30 -0.01 0.00 0.37 0.00 0.00 40.66 42.01 3kr4 h LEU 595 CO 0.05 -0.24 -0.27 -0.07 -0.34 0.00 0.00 178.44 177.57 3kr4 h LEU 596 N -0.21 0.97 -0.19 2.25 3.38 -0.94 -1.50 115.31 119.07 3kr4 h LEU 596 Ca 0.12 -0.39 -0.01 0.00 0.09 0.00 0.00 57.88 57.70 3kr4 h LEU 596 Cb 0.40 -0.27 -0.01 0.00 0.09 0.00 0.00 40.66 40.87 3kr4 h LEU 596 CO -0.33 1.17 0.10 0.74 0.09 0.00 0.00 178.44 180.21 3kr4 h THR 597 N 0.79 1.12 -0.76 0.22 2.02 -1.09 -1.75 112.91 113.46 3kr4 h THR 597 Ca 0.09 -0.33 0.06 0.00 0.77 0.00 0.00 66.41 67.01 3kr4 h THR 597 Cb 0.84 1.00 -0.05 0.00 -1.74 0.00 0.00 68.15 68.20 3kr4 h THR 597 CO 0.07 0.11 0.50 -0.33 0.37 0.00 0.00 175.52 176.24 3kr4 h GLU 598 N 0.18 0.78 0.03 6.66 4.39 -0.68 0.65 114.58 126.59 3kr4 h GLU 598 Ca 0.06 -0.05 0.01 0.00 0.34 0.00 0.00 59.36 59.73 3kr4 h GLU 598 Cb 0.09 -0.18 -0.01 0.00 -0.10 0.00 0.00 28.75 28.56 3kr4 h GLU 598 CO -0.01 0.52 -0.07 0.35 -1.16 0.00 0.00 179.01 178.64 3kr4 h PHE 599 N 0.80 -0.18 -0.22 4.33 3.57 -0.82 0.12 116.94 124.55 3kr4 h PHE 599 Ca 0.33 0.00 -0.00 0.00 3.53 0.00 0.00 57.97 61.83 3kr4 h PHE 599 Cb 0.25 0.07 -0.01 0.00 2.79 0.00 0.00 35.95 39.05 3kr4 h PHE 599 CO -0.00 -0.11 0.12 0.28 -2.23 0.00 0.00 178.31 176.37 3kr4 h VAL 600 N -0.14 1.12 -0.61 1.41 2.07 -0.68 -2.79 116.25 116.64 3kr4 h VAL 600 Ca 0.02 -0.31 -0.10 0.00 0.82 0.00 0.00 66.70 67.13 3kr4 h VAL 600 Cb 0.15 0.92 -0.02 0.00 -1.52 0.00 0.00 31.29 30.82 3kr4 h VAL 600 CO -0.05 0.11 0.00 -0.07 0.02 0.00 0.00 177.57 177.58 3kr4 h LEU 601 N 0.25 1.05 -0.95 2.57 4.07 -0.73 -3.04 115.31 118.53 3kr4 h LEU 601 Ca 0.08 -0.30 -0.06 0.00 0.08 0.00 0.00 57.88 57.67 3kr4 h LEU 601 Cb 0.07 -0.28 -0.02 0.00 1.08 0.00 0.00 40.66 41.51 3kr4 h LEU 601 CO -0.01 1.10 0.11 0.78 -1.08 0.00 0.00 178.44 179.33 3kr4 h ASN 602 N 0.97 0.83 0.00 -0.43 -0.26 -0.72 -3.51 115.58 112.46 3kr4 h ASN 602 Ca 0.17 -0.16 0.00 0.00 -0.56 0.00 0.00 56.30 55.75 3kr4 h ASN 602 Cb 0.56 -0.22 0.00 0.00 -1.06 0.00 0.00 38.32 37.60 3kr4 h ASN 602 CO 0.03 0.83 0.00 0.47 -1.06 0.00 0.00 177.43 177.70