#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kkx h GLN 91 N 0.00 0.53 -0.35 4.33 7.50 -1.91 -0.94 115.11 124.27 2kkx h GLN 91 Ca 0.00 -0.03 0.07 0.00 0.50 0.00 0.00 58.65 59.18 2kkx h GLN 91 Cb 0.00 -0.12 -0.06 0.00 0.05 0.00 0.00 27.48 27.35 2kkx h GLN 91 CO 0.00 0.35 -0.03 1.05 -1.50 0.00 0.00 178.83 178.70 2kkx h GLU 92 N 0.55 0.06 -0.47 1.46 4.11 -2.00 -0.69 114.58 117.60 2kkx h GLU 92 Ca 0.41 -0.00 -0.07 0.00 0.07 0.00 0.00 59.36 59.76 2kkx h GLU 92 Cb 0.56 -0.01 -0.02 0.00 0.50 0.00 0.00 28.75 29.77 2kkx h GLU 92 CO -0.35 0.04 -0.01 0.77 0.07 0.00 0.00 179.01 179.53 2kkx h SER 93 N 0.06 0.75 -0.22 3.06 0.02 -1.64 -2.72 113.55 112.87 2kkx h SER 93 Ca 0.17 -0.18 -0.05 0.00 -0.84 0.00 0.00 61.79 60.89 2kkx h SER 93 Cb 0.25 -0.20 -0.01 0.00 0.14 0.00 0.00 62.40 62.58 2kkx h SER 93 CO -0.32 0.82 -0.07 0.40 -1.14 0.00 0.00 176.83 176.52 2kkx h ILE 94 N 0.73 1.29 -0.54 3.27 2.04 -0.97 -2.11 117.51 121.21 2kkx h ILE 94 Ca 0.14 -1.09 0.08 0.00 1.00 0.00 0.00 64.86 64.99 2kkx h ILE 94 Cb 0.45 1.56 -0.07 0.00 -0.74 0.00 0.00 36.82 38.02 2kkx h ILE 94 CO 0.02 0.33 0.19 1.56 0.00 0.00 0.00 178.15 180.25 2kkx h GLN 95 N 0.16 0.35 -0.15 2.37 1.08 -0.96 0.10 115.11 118.06 2kkx h GLN 95 Ca 0.05 -0.02 0.03 0.00 -1.45 0.00 0.00 58.65 57.26 2kkx h GLN 95 Cb 0.54 -0.08 -0.03 0.00 -0.05 0.00 0.00 27.48 27.87 2kkx h GLN 95 CO 0.03 0.23 -0.03 -0.91 -0.95 0.00 0.00 178.83 177.19 2kkx h ASN 96 N 0.36 -0.13 -0.29 1.46 2.35 -1.42 -2.47 115.58 115.43 2kkx h ASN 96 Ca 0.27 0.04 -0.05 0.00 -0.55 0.00 0.00 56.30 56.01 2kkx h ASN 96 Cb 0.32 0.09 -0.02 0.00 0.05 0.00 0.00 38.32 38.75 2kkx h ASN 96 CO -0.28 -0.04 0.04 0.11 -1.65 0.00 0.00 177.43 175.61 2kkx h LYS 97 N 0.00 0.59 -0.35 0.81 6.56 -0.59 -1.77 116.57 121.83 2kkx h LYS 97 Ca 0.07 -0.12 -0.05 0.00 -1.06 0.00 0.00 60.65 59.49 2kkx h LYS 97 Cb 0.10 -0.09 -0.01 0.00 -0.57 0.00 0.00 32.23 31.66 2kkx h LYS 97 CO -0.15 0.59 0.02 0.82 -2.06 0.00 0.00 179.45 178.68 2kkx h ILE 98 N 0.57 1.25 -0.34 1.86 2.04 -0.71 -0.09 117.51 122.09 2kkx h ILE 98 Ca 0.13 -0.92 -0.08 0.00 1.00 0.00 0.00 64.86 64.99 2kkx h ILE 98 Cb 0.30 1.16 -0.02 0.00 -0.74 0.00 0.00 36.82 37.52 2kkx h ILE 98 CO 0.01 0.31 -0.10 -1.28 0.00 0.00 0.00 178.15 177.08 2kkx h SER 99 N 0.43 0.57 0.01 1.72 0.87 -0.96 -2.24 113.55 113.94 2kkx h SER 99 Ca 0.10 -0.15 -0.03 0.00 -1.23 0.00 0.00 61.79 60.49 2kkx h SER 99 Cb 0.42 -0.15 -0.00 0.00 -0.44 0.00 0.00 62.40 62.22 2kkx h SER 99 CO 0.01 0.71 -0.15 1.56 -0.53 0.00 0.00 176.83 178.44 2kkx h GLN 100 N 0.54 0.01 0.00 2.24 1.08 -1.27 -3.38 115.11 114.33 2kkx h GLN 100 Ca 0.10 -0.02 -0.02 0.00 -1.45 0.00 0.00 58.65 57.27 2kkx h GLN 100 Cb 0.50 0.01 -0.00 0.00 -0.05 0.00 0.00 27.48 27.94 2kkx h GLN 100 CO 0.03 1.01 -0.07 0.00 -0.95 0.00 0.00 178.83 178.85 2kkx s LYS 102 N -3.75 -0.57 0.17 0.00 -2.85 -0.85 -2.76 119.74 109.14 2kkx s LYS 102 Ca 0.00 0.26 -0.23 0.00 -1.00 0.00 0.00 55.97 55.00 2kkx s LYS 102 Cb 0.10 -1.64 0.06 0.00 -2.06 0.00 0.00 37.83 34.29 2kkx s LYS 102 CO 0.56 -3.35 0.63 -0.59 0.10 0.00 0.00 175.35 172.71 2kkx s PHE 103 N -2.91 -0.47 -0.41 1.78 -0.71 -0.34 -4.85 117.98 110.07 2kkx s PHE 103 Ca 0.68 0.22 -0.28 0.00 -1.04 0.00 0.00 56.93 56.51 2kkx s PHE 103 Cb -0.15 0.58 -0.02 0.00 -1.21 0.00 0.00 43.02 42.23 2kkx s PHE 103 CO 0.58 -0.90 1.76 -1.12 -1.34 0.00 0.00 175.22 174.19 2kkx s SER 104 N -2.77 5.80 -0.67 1.98 0.01 -1.26 -1.37 113.70 115.42 2kkx s SER 104 Ca 0.03 1.01 -0.26 0.00 1.31 0.00 0.00 55.95 58.04 2kkx s SER 104 Cb -0.02 -2.53 -0.01 0.00 0.21 0.00 0.00 66.02 63.68 2kkx s SER 104 CO -0.09 -1.83 1.71 -0.69 0.41 0.00 0.00 173.24 172.74 2kkx s VAL 105 N 7.23 3.46 -0.46 3.43 1.01 -0.39 -4.93 120.40 129.75 2kkx s VAL 105 Ca 0.74 0.21 -0.11 0.00 0.00 0.00 0.00 61.98 62.83 2kkx s VAL 105 Cb -0.19 -4.22 0.10 0.00 0.00 0.00 0.00 36.38 32.07 2kkx s VAL 105 CO 0.30 -1.18 0.34 0.00 0.00 0.00 0.00 175.10 174.57 2kkx h PRO 107 N 8.53 0.00 -0.27 0.00 0.13 -1.91 -0.84 132.00 137.64 2kkx h PRO 107 Ca -0.24 0.00 -0.18 0.00 -0.87 0.00 0.00 66.00 64.71 2kkx h PRO 107 Cb 1.08 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.22 2kkx h PRO 107 CO 0.85 0.00 -0.54 1.05 -0.23 0.00 0.00 178.00 179.13 2kkx h GLU 108 N 0.00 0.84 -0.09 0.86 4.11 -1.93 -0.90 114.58 117.47 2kkx h GLU 108 Ca 0.22 -0.54 -0.13 0.00 0.07 0.00 0.00 59.36 58.97 2kkx h GLU 108 Cb 1.04 0.07 0.01 0.00 0.50 0.00 0.00 28.75 30.37 2kkx h GLU 108 CO -0.00 1.17 -0.46 -0.09 0.07 0.00 0.00 179.01 179.70 2kkx h ARG 109 N 0.60 0.46 0.00 1.06 1.12 -1.71 -3.21 114.38 112.71 2kkx h ARG 109 Ca 0.01 -0.39 -0.03 0.00 -1.11 0.00 0.00 59.98 58.46 2kkx h ARG 109 Cb 1.15 0.08 -0.00 0.00 -0.01 0.00 0.00 29.97 31.19 2kkx h ARG 109 CO 0.12 1.02 -0.14 -0.07 -3.11 0.00 0.00 179.97 177.80 2kkx h LEU 110 N 0.03 0.00 0.43 3.80 3.38 -1.25 -3.47 115.31 118.23 2kkx h LEU 110 Ca -0.03 0.00 -0.15 0.00 0.09 0.00 0.00 57.88 57.79 2kkx h LEU 110 Cb 1.12 0.00 -0.06 0.00 0.09 0.00 0.00 40.66 41.81 2kkx h LEU 110 CO 0.10 0.14 -0.13 0.00 0.09 0.00 0.00 178.44 178.63 2kkx n GLN 111 N -3.27 -1.73 -3.82 1.13 6.02 -0.34 -4.96 117.38 110.42 2kkx n GLN 111 Ca 0.01 0.64 -0.36 0.00 -0.01 0.00 0.00 57.00 57.27 2kkx n GLN 111 Cb 0.40 -4.81 -0.07 0.00 1.02 0.00 0.00 30.24 26.78 2kkx n GLN 111 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.06 176.05 2kkx n PRO 113 N 2.53 0.74 -0.11 0.00 -0.04 -1.26 -4.78 135.00 132.07 2kkx n PRO 113 Ca -0.18 0.29 -0.05 0.00 -0.04 0.00 0.00 63.50 63.52 2kkx n PRO 113 Cb 0.54 -2.07 0.02 0.00 -0.04 0.00 0.00 33.50 31.95 2kkx n PRO 113 CO 0.00 0.00 0.00 -0.07 -0.04 0.00 0.00 175.50 175.39 2kkx h LEU 114 N 0.29 -0.23 -1.40 1.53 3.38 -1.98 -0.93 115.31 115.97 2kkx h LEU 114 Ca -0.48 0.10 -0.00 0.00 0.09 0.00 0.00 57.88 57.59 2kkx h LEU 114 Cb 1.37 0.19 -0.03 0.00 0.09 0.00 0.00 40.66 42.28 2kkx h LEU 114 CO 0.49 -0.08 0.31 1.05 0.09 0.00 0.00 178.44 180.31 2kkx h GLU 115 N 0.06 0.72 0.00 1.13 4.11 -1.96 0.28 114.58 118.92 2kkx h GLU 115 Ca 0.19 -0.06 -0.08 0.00 0.07 0.00 0.00 59.36 59.48 2kkx h GLU 115 Cb 0.27 -0.15 -0.01 0.00 0.50 0.00 0.00 28.75 29.36 2kkx h GLU 115 CO -0.34 0.51 -0.37 0.00 0.07 0.00 0.00 179.01 178.88 2kkx h ALA 116 N 1.61 1.39 -0.18 1.06 0.00 -1.52 -2.80 119.26 118.83 2kkx h ALA 116 Ca 0.19 -0.33 0.00 0.00 0.00 0.00 0.00 54.91 54.77 2kkx h ALA 116 Cb -0.02 -0.06 0.00 0.00 0.00 0.00 0.00 17.79 17.72 2kkx h ALA 116 CO -0.04 0.46 0.00 0.44 0.00 0.00 0.00 179.25 180.11 2kkx n ILE 117 N -4.10 0.43 -1.78 0.00 -5.35 -1.03 -4.86 119.36 102.66 2kkx n ILE 117 Ca -0.02 -0.72 -0.41 0.00 -0.27 0.00 0.00 62.75 61.33 2kkx n ILE 117 Cb 0.40 0.94 -0.02 0.00 -1.74 0.00 0.00 39.64 39.22 2kkx n ILE 117 CO 0.00 0.00 0.00 -1.58 -1.76 0.00 0.00 176.55 173.21 2kkx s GLN 118 N -1.05 4.13 -0.20 6.28 0.74 0.06 -4.36 119.66 125.26 2kkx s GLN 118 Ca 0.20 2.57 -0.29 0.00 0.05 0.00 0.00 55.36 57.89 2kkx s GLN 118 Cb 0.12 -3.03 -0.04 0.00 1.10 0.00 0.00 33.01 31.17 2kkx s GLN 118 CO 0.17 -0.63 1.76 0.00 -0.55 0.00 0.00 175.29 176.04 2kkx n PRO 120 N 7.88 0.05 -0.06 0.00 -0.04 -1.26 -0.72 135.00 140.85 2kkx n PRO 120 Ca 0.21 0.21 -0.07 0.00 -0.04 0.00 0.00 63.50 63.82 2kkx n PRO 120 Cb 0.45 -1.50 -0.06 0.00 -0.04 0.00 0.00 33.50 32.35 2kkx n PRO 120 CO 0.00 0.00 0.00 0.82 -0.04 0.00 0.00 175.50 176.28 2kkx h ILE 121 N 0.00 0.80 -0.01 0.52 2.04 -1.92 -3.40 117.51 115.55 2kkx h ILE 121 Ca 0.00 -1.61 0.00 0.00 1.00 0.00 0.00 64.86 64.25 2kkx h ILE 121 Cb 0.24 1.53 0.00 0.00 -0.74 0.00 0.00 36.82 37.85 2kkx h ILE 121 CO 0.00 0.27 -0.58 0.35 0.00 0.00 0.00 178.15 178.19 2kkx n THR 122 N -4.69 0.00 -2.91 -0.27 -2.24 -1.17 -4.98 114.28 98.02 2kkx n THR 122 Ca -0.05 -0.18 -0.22 0.00 -2.27 0.00 0.00 64.05 61.33 2kkx n THR 122 Cb 0.23 1.10 0.03 0.00 -2.10 0.00 0.00 70.33 69.59 2kkx n THR 122 CO 0.00 0.00 0.00 0.18 -0.57 0.00 0.00 175.07 174.68 2kkx n LEU 123 N -0.46 -2.56 -4.06 3.22 7.99 0.10 -5.00 117.00 116.22 2kkx n LEU 123 Ca 0.08 -0.24 -0.14 0.00 -0.01 0.00 0.00 56.01 55.70 2kkx n LEU 123 Cb 0.42 -2.93 -0.12 0.00 -0.11 0.00 0.00 43.42 40.69 2kkx n LEU 123 CO 0.32 0.16 -0.41 -1.83 -1.51 0.00 0.00 177.39 174.12 2kkx s GLU 124 N -5.57 0.57 -0.36 3.23 -1.05 -1.22 -4.95 118.70 109.34 2kkx s GLU 124 Ca 0.25 -0.68 -0.28 0.00 -0.15 0.00 0.00 54.97 54.11 2kkx s GLU 124 Cb -0.11 -0.41 -0.02 0.00 -0.44 0.00 0.00 34.13 33.15 2kkx s GLU 124 CO 0.31 0.09 1.81 -1.14 0.95 0.00 0.00 175.26 177.28 2kkx s GLN 125 N -1.32 3.25 0.67 -4.83 -0.44 -1.26 -0.62 119.66 115.11 2kkx s GLN 125 Ca -0.06 1.36 -0.15 0.00 -2.50 0.00 0.00 55.36 54.00 2kkx s GLN 125 Cb -0.09 -4.22 0.01 0.00 -1.64 0.00 0.00 33.01 27.07 2kkx s GLN 125 CO 0.01 -1.96 1.12 -1.25 0.50 0.00 0.00 175.29 173.71 2kkx s PRO 126 N 5.83 2.70 0.08 1.67 0.04 -1.26 -4.93 135.00 139.13 2kkx s PRO 126 Ca 0.79 1.44 0.07 0.00 0.04 0.00 0.00 61.00 63.34 2kkx s PRO 126 Cb -0.21 -1.93 -0.22 0.00 0.04 0.00 0.00 34.50 32.17 2kkx s PRO 126 CO 0.32 -1.34 1.15 1.05 0.04 0.00 0.00 177.00 178.22 2kkx h GLU 127 N -0.03 0.03 -2.63 4.56 4.11 -1.93 -3.43 114.58 115.27 2kkx h GLU 127 Ca -0.47 -0.05 -0.10 0.00 0.07 0.00 0.00 59.36 58.81 2kkx h GLU 127 Cb 1.25 0.02 -0.22 0.00 0.50 0.00 0.00 28.75 30.30 2kkx h GLU 127 CO 0.53 0.93 -0.15 -1.59 0.07 0.00 0.00 179.01 178.80 2kkx s LYS 128 N -2.68 0.61 0.26 1.06 0.00 -1.26 -1.27 119.74 116.46 2kkx s LYS 128 Ca -0.01 0.47 -0.20 0.00 0.00 0.00 0.00 55.97 56.23 2kkx s LYS 128 Cb 0.09 0.29 0.07 0.00 0.00 0.00 0.00 37.83 38.28 2kkx s LYS 128 CO 0.83 -0.11 0.93 0.20 0.00 0.00 0.00 175.35 177.19 2kkx s GLY 129 N -0.15 0.17 0.15 0.59 0.00 -0.47 -1.82 107.32 105.79 2kkx s GLY 129 Ca -0.03 -0.45 0.03 0.00 0.00 0.00 0.00 44.72 44.27 2kkx s GLY 129 CO 0.02 1.09 -0.06 -0.26 0.00 0.00 0.00 173.10 173.88 2kkx s ILE 130 N -2.39 0.94 -0.29 0.90 -4.36 0.34 -1.20 121.20 115.14 2kkx s ILE 130 Ca 0.18 -2.01 -0.08 0.00 -0.26 0.00 0.00 60.65 58.48 2kkx s ILE 130 Cb -0.04 -1.90 -0.01 0.00 1.25 0.00 0.00 42.46 41.77 2kkx s ILE 130 CO 0.07 -0.70 0.10 -0.36 0.24 0.00 0.00 174.94 174.30 2kkx s PHE 131 N -3.48 3.14 -0.18 1.37 0.08 -1.26 -1.54 117.98 116.11 2kkx s PHE 131 Ca 0.18 -0.69 -0.00 0.00 0.12 0.00 0.00 56.93 56.54 2kkx s PHE 131 Cb 0.04 -2.28 0.01 0.00 -0.57 0.00 0.00 43.02 40.22 2kkx s PHE 131 CO 0.00 -0.48 -0.15 0.08 -0.10 0.00 0.00 175.22 174.58 2kkx s VAL 132 N 1.57 2.53 -0.29 -0.44 1.01 -1.05 -1.77 120.40 121.96 2kkx s VAL 132 Ca 0.04 -0.79 -0.29 0.00 0.00 0.00 0.00 61.98 60.94 2kkx s VAL 132 Cb -0.16 -2.09 -0.01 0.00 0.00 0.00 0.00 36.38 34.12 2kkx s VAL 132 CO 0.04 0.51 1.44 -1.59 0.00 0.00 0.00 175.10 175.50 2kkx s LYS 133 N 1.20 3.81 -0.93 2.72 -2.85 0.22 -2.30 119.74 121.60 2kkx s LYS 133 Ca 0.02 1.37 -0.25 0.00 -1.00 0.00 0.00 55.97 56.11 2kkx s LYS 133 Cb -0.14 -3.96 -0.07 0.00 -2.06 0.00 0.00 37.83 31.60 2kkx s LYS 133 CO -0.07 -1.26 2.01 1.21 0.10 0.00 0.00 175.35 177.35 2kkx s ASN 134 N 3.55 4.90 0.21 0.03 3.84 0.52 -4.83 114.94 123.17 2kkx s ASN 134 Ca 0.63 -0.73 -0.09 0.00 0.21 0.00 0.00 52.86 52.88 2kkx s ASN 134 Cb -0.19 -2.56 0.16 0.00 -0.55 0.00 0.00 41.25 38.11 2kkx s ASN 134 CO 0.27 -3.02 1.85 -1.28 -2.79 0.00 0.00 177.10 172.13 2kkx h SER 135 N 11.27 0.96 0.21 -4.21 0.87 -1.88 0.01 113.55 120.78 2kkx h SER 135 Ca 0.10 -0.07 -0.09 0.00 -1.23 0.00 0.00 61.79 60.49 2kkx h SER 135 Cb 0.99 -0.24 -0.01 0.00 -0.44 0.00 0.00 62.40 62.70 2kkx h SER 135 CO 1.18 0.75 -0.35 -0.78 -0.53 0.00 0.00 176.83 177.10 2kkx h ASP 136 N 1.08 0.21 -0.07 6.23 3.58 -1.98 -2.49 116.42 122.99 2kkx h ASP 136 Ca 0.28 -0.08 0.00 0.00 0.42 0.00 0.00 57.03 57.65 2kkx h ASP 136 Cb -0.02 -0.06 0.00 0.00 1.72 0.00 0.00 39.33 40.97 2kkx h ASP 136 CO -0.05 0.55 0.00 0.61 -2.88 0.00 0.00 179.24 177.47 2kkx n GLY 137 N -0.36 0.16 0.91 -0.78 0.00 -0.91 -4.83 105.19 99.39 2kkx n GLY 137 Ca -0.01 -0.08 0.00 0.00 0.00 0.00 0.00 46.02 45.92 2kkx n GLY 137 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 2kkx n SER 138 N -0.16 -1.52 -1.72 1.61 7.64 -0.96 -4.31 113.62 114.20 2kkx n SER 138 Ca 0.03 0.00 -0.20 0.00 1.01 0.00 0.00 58.87 59.71 2kkx n SER 138 Cb 0.16 -0.38 -0.06 0.00 -1.01 0.00 0.00 64.21 62.92 2kkx n SER 138 CO 0.00 0.00 0.00 0.47 -3.01 0.00 0.00 175.04 172.50 2kkx n ASP 139 N 0.01 -5.46 -4.66 6.43 8.00 -0.06 -4.93 116.55 115.88 2kkx n ASP 139 Ca 0.00 0.35 -0.43 0.00 0.71 0.00 0.00 54.79 55.43 2kkx n ASP 139 Cb 0.38 -4.65 -0.02 0.00 -0.02 0.00 0.00 41.12 36.81 2kkx n ASP 139 CO 0.00 0.00 0.00 -0.69 -0.39 0.00 0.00 177.20 176.12 2kkx s VAL 140 N -2.80 4.42 0.06 2.53 1.01 -0.92 -4.00 120.40 120.69 2kkx s VAL 140 Ca 0.00 1.72 -0.27 0.00 0.00 0.00 0.00 61.98 63.43 2kkx s VAL 140 Cb 0.00 -4.11 -0.05 0.00 0.00 0.00 0.00 36.38 32.22 2kkx s VAL 140 CO 0.00 -0.14 0.83 0.00 0.00 0.00 0.00 175.10 175.79 2kkx s THR 142 N 0.06 1.73 -0.54 0.00 2.01 -0.97 -4.25 115.64 113.68 2kkx s THR 142 Ca 0.42 -1.42 -0.22 0.00 0.31 0.00 0.00 61.69 60.78 2kkx s THR 142 Cb -0.21 -1.54 0.05 0.00 0.01 0.00 0.00 72.50 70.81 2kkx s THR 142 CO 0.25 0.06 0.80 -0.22 -0.69 0.00 0.00 174.62 174.82 2kkx s LEU 143 N -1.62 4.50 -0.16 4.42 2.96 -1.26 -2.54 118.68 124.98 2kkx s LEU 143 Ca 0.07 -0.63 -0.07 0.00 -0.22 0.00 0.00 54.13 53.28 2kkx s LEU 143 Cb -0.10 -2.64 -0.04 0.00 0.50 0.00 0.00 46.19 43.91 2kkx s LEU 143 CO 0.03 -1.09 0.08 -0.36 -1.32 0.00 0.00 176.35 173.69 2kkx s PHE 144 N 3.38 3.34 0.19 5.38 0.08 -0.59 -3.74 117.98 126.02 2kkx s PHE 144 Ca 0.23 0.23 -0.33 0.00 0.12 0.00 0.00 56.93 57.19 2kkx s PHE 144 Cb -0.16 -2.02 -0.13 0.00 -0.57 0.00 0.00 43.02 40.14 2kkx s PHE 144 CO 0.16 0.35 1.62 -3.47 -0.10 0.00 0.00 175.22 173.78 2kkx n ASP 145 N 2.98 3.44 -0.29 1.36 -0.08 -1.26 -0.50 116.55 122.21 2kkx n ASP 145 Ca -0.18 1.08 0.00 0.00 -1.51 0.00 0.00 54.79 54.19 2kkx n ASP 145 Cb 0.53 -1.49 0.13 0.00 2.34 0.00 0.00 41.12 42.63 2kkx n ASP 145 CO 0.00 0.00 0.00 0.00 0.12 0.00 0.00 177.20 177.32 2kkx h ALA 146 N 6.01 1.11 -0.04 -1.67 0.00 -1.64 -0.26 119.26 122.77 2kkx h ALA 146 Ca -0.44 0.00 -0.19 0.00 0.00 0.00 0.00 54.91 54.28 2kkx h ALA 146 Cb 1.23 -0.20 -0.01 0.00 0.00 0.00 0.00 17.79 18.82 2kkx h ALA 146 CO 0.90 0.21 -0.78 0.00 0.00 0.00 0.00 179.25 179.58 2kkx h ALA 147 N 1.39 0.59 -0.31 0.00 0.00 -1.90 -2.15 119.26 116.88 2kkx h ALA 147 Ca 0.36 -0.64 -0.10 0.00 0.00 0.00 0.00 54.91 54.52 2kkx h ALA 147 Cb 0.19 -0.06 -0.01 0.00 0.00 0.00 0.00 17.79 17.91 2kkx h ALA 147 CO -0.18 0.81 -0.21 0.00 0.00 0.00 0.00 179.25 179.68 2kkx h ALA 148 N 0.97 0.45 -0.02 0.00 0.00 -1.69 -0.58 119.26 118.39 2kkx h ALA 148 Ca -0.04 -0.36 -0.25 0.00 0.00 0.00 0.00 54.91 54.26 2kkx h ALA 148 Cb 1.36 -0.10 0.01 0.00 0.00 0.00 0.00 17.79 19.06 2kkx h ALA 148 CO 0.13 0.40 -0.98 0.35 0.00 0.00 0.00 179.25 179.14 2kkx h PHE 149 N 0.45 0.93 0.00 0.00 3.57 -1.15 -2.70 116.94 118.04 2kkx h PHE 149 Ca 0.06 -0.49 -0.03 0.00 3.53 0.00 0.00 57.97 61.05 2kkx h PHE 149 Cb 0.75 -0.11 -0.00 0.00 2.79 0.00 0.00 35.95 39.38 2kkx h PHE 149 CO 0.06 1.32 -0.13 1.03 -2.23 0.00 0.00 178.31 178.36 2kkx h SER 150 N 0.37 0.00 0.24 0.41 0.87 -1.40 -1.60 113.55 112.44 2kkx h SER 150 Ca -0.11 0.00 -0.01 0.00 -1.23 0.00 0.00 61.79 60.44 2kkx h SER 150 Cb 1.62 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 63.58 2kkx h SER 150 CO 0.19 0.13 -0.12 -0.09 -0.53 0.00 0.00 176.83 176.41 2kkx h ARG 151 N 0.00 -0.31 -0.74 2.24 9.65 -0.96 -0.83 114.38 123.43 2kkx h ARG 151 Ca -0.00 0.02 0.05 0.00 -1.10 0.00 0.00 59.98 58.95 2kkx h ARG 151 Cb 0.25 0.07 -0.05 0.00 -1.39 0.00 0.00 29.97 28.85 2kkx h ARG 151 CO 0.02 -0.07 0.45 -0.07 2.80 0.00 0.00 179.97 183.09 2kkx h LEU 152 N -0.52 0.71 -0.35 3.80 3.38 -1.08 -0.01 115.31 121.24 2kkx h LEU 152 Ca -0.03 0.01 -0.05 0.00 0.09 0.00 0.00 57.88 57.90 2kkx h LEU 152 Cb 0.39 -0.14 -0.01 0.00 0.09 0.00 0.00 40.66 40.99 2kkx h LEU 152 CO 0.05 0.47 0.03 0.58 0.09 0.00 0.00 178.44 179.67 2kkx h VAL 153 N 0.85 1.25 0.00 1.22 2.07 -1.36 -0.03 116.25 120.25 2kkx h VAL 153 Ca 0.32 -0.91 -0.02 0.00 0.82 0.00 0.00 66.70 66.91 2kkx h VAL 153 Cb 0.11 1.16 -0.00 0.00 -1.52 0.00 0.00 31.29 31.04 2kkx h VAL 153 CO -0.15 0.30 -0.10 1.23 0.02 0.00 0.00 177.57 178.87 2kkx h GLY 154 N 0.42 0.00 1.98 2.17 0.00 -0.39 -1.20 103.07 106.05 2kkx h GLY 154 Ca 0.10 0.00 -0.21 0.00 0.00 0.00 0.00 47.33 47.22 2kkx h GLY 154 CO 0.01 0.00 -1.01 0.83 0.00 0.00 0.00 176.54 176.37 2kkx h GLU 155 N 0.00 0.02 0.00 4.80 4.39 -0.77 -3.48 114.58 119.53 2kkx h GLU 155 Ca -0.00 -0.03 0.00 0.00 0.34 0.00 0.00 59.36 59.67 2kkx h GLU 155 Cb 0.23 0.01 0.00 0.00 -0.10 0.00 0.00 28.75 28.89 2kkx h GLU 155 CO 0.01 1.01 0.00 0.41 -1.16 0.00 0.00 179.01 179.29 2kkx n GLY 156 N 1.36 0.80 3.81 -3.84 0.00 -0.45 -5.10 105.19 101.77 2kkx n GLY 156 Ca -0.00 -0.44 -0.33 0.00 0.00 0.00 0.00 46.02 45.25 2kkx n GLY 156 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 2kkx s LEU 157 N 0.00 3.85 0.96 0.99 1.43 -0.11 -5.01 118.68 120.79 2kkx s LEU 157 Ca 0.00 1.77 -0.14 0.00 -1.03 0.00 0.00 54.13 54.72 2kkx s LEU 157 Cb 0.00 -4.54 0.17 0.00 0.03 0.00 0.00 46.19 41.85 2kkx s LEU 157 CO 0.00 -0.57 1.19 -2.16 0.23 0.00 0.00 176.35 175.05 2kkx s PRO 158 N -3.33 0.72 0.12 1.29 0.04 -1.26 -4.56 135.00 128.03 2kkx s PRO 158 Ca 0.64 -0.01 -0.34 0.00 0.04 0.00 0.00 61.00 61.33 2kkx s PRO 158 Cb -0.12 -1.82 -0.14 0.00 0.04 0.00 0.00 34.50 32.46 2kkx s PRO 158 CO 0.18 -2.42 1.57 1.58 0.04 0.00 0.00 177.00 177.95 2kkx n HIS 159 N -3.86 2.17 0.31 0.56 -0.00 -0.49 -4.84 115.22 109.07 2kkx n HIS 159 Ca 0.10 0.30 0.18 0.00 -0.00 0.00 0.00 57.72 58.30 2kkx n HIS 159 Cb 0.60 -2.52 0.99 0.00 -0.00 0.00 0.00 29.99 29.05 2kkx n HIS 159 CO 0.00 0.00 0.00 -1.00 -0.00 0.00 0.00 176.34 175.34 2kkx h PRO 160 N 6.04 0.00 0.00 1.57 0.13 -1.93 0.04 132.00 137.85 2kkx h PRO 160 Ca -0.46 0.00 -0.27 0.00 -0.87 0.00 0.00 66.00 64.41 2kkx h PRO 160 Cb 1.27 0.00 -0.04 0.00 0.13 0.00 0.00 31.00 32.36 2kkx h PRO 160 CO 0.88 0.02 -1.83 1.28 -0.23 0.00 0.00 178.00 178.12 2kkx n LEU 161 N -3.40 1.68 -0.13 1.56 4.77 -1.26 -4.75 117.00 115.48 2kkx n LEU 161 Ca -0.02 0.29 0.08 0.00 -0.03 0.00 0.00 56.01 56.33 2kkx n LEU 161 Cb 0.13 -0.68 -0.07 0.00 -2.33 0.00 0.00 43.42 40.48 2kkx n LEU 161 CO 0.25 0.22 0.06 1.07 -1.33 0.00 0.00 177.39 177.65 2kkx n THR 162 N -4.12 0.00 -1.80 -5.08 5.66 -1.24 -4.99 114.28 102.71 2kkx n THR 162 Ca -0.35 -0.17 -0.21 0.00 -3.05 0.00 0.00 64.05 60.27 2kkx n THR 162 Cb 0.70 1.07 -0.07 0.00 -1.55 0.00 0.00 70.33 70.48 2kkx n THR 162 CO 0.00 0.00 0.00 0.54 -3.05 0.00 0.00 175.07 172.56 2kkx n ARG 163 N -0.99 -1.51 -1.99 1.09 5.12 0.00 -4.95 116.66 113.44 2kkx n ARG 163 Ca 0.04 1.18 -0.32 0.00 -1.93 0.00 0.00 57.85 56.83 2kkx n ARG 163 Cb 0.30 -5.64 0.01 0.00 -1.16 0.00 0.00 32.46 25.97 2kkx n ARG 163 CO 0.00 0.00 0.00 -1.21 -1.93 0.00 0.00 177.63 174.49 2kkx s GLU 164 N -4.08 3.33 -0.12 5.56 0.41 -1.26 -4.49 118.70 118.04 2kkx s GLU 164 Ca 0.00 1.12 -0.30 0.00 -0.41 0.00 0.00 54.97 55.37 2kkx s GLU 164 Cb 0.00 -2.04 -0.08 0.00 -1.78 0.00 0.00 34.13 30.23 2kkx s GLU 164 CO 0.00 -0.80 2.08 -2.30 -0.49 0.00 0.00 175.26 173.75 2kkx n PRO 165 N -2.21 2.24 -1.89 0.39 -0.02 -1.26 -1.40 135.00 130.86 2kkx n PRO 165 Ca 0.08 0.74 -0.42 0.00 -2.02 0.00 0.00 63.50 61.88 2kkx n PRO 165 Cb 0.53 -3.00 -0.03 0.00 -0.02 0.00 0.00 33.50 30.99 2kkx n PRO 165 CO 0.00 0.00 0.00 0.42 1.98 0.00 0.00 175.50 177.90 2kkx s ILE 166 N 6.19 2.46 0.15 4.25 1.01 -1.26 -4.91 121.20 129.09 2kkx s ILE 166 Ca 0.96 0.34 -0.16 0.00 0.00 0.00 0.00 60.65 61.80 2kkx s ILE 166 Cb -0.47 -3.22 0.03 0.00 0.01 0.00 0.00 42.46 38.81 2kkx s ILE 166 CO 0.42 0.03 0.43 0.28 0.00 0.00 0.00 174.94 176.10 2kkx s THR 167 N 0.90 0.06 0.43 2.92 -1.32 -1.26 -4.77 115.64 112.59 2kkx s THR 167 Ca 0.69 -0.73 0.40 0.00 -1.21 0.00 0.00 61.69 60.84 2kkx s THR 167 Cb -0.45 -1.37 0.42 0.00 -1.51 0.00 0.00 72.50 69.59 2kkx s THR 167 CO 0.34 -0.25 2.21 0.00 -2.21 0.00 0.00 174.62 174.72 2kkx h ALA 168 N 2.33 1.00 -0.10 11.08 0.00 -1.89 -2.68 119.26 128.99 2kkx h ALA 168 Ca -0.32 0.00 -0.02 0.00 0.00 0.00 0.00 54.91 54.57 2kkx h ALA 168 Cb 1.25 0.00 -0.00 0.00 0.00 0.00 0.00 17.79 19.04 2kkx h ALA 168 CO 0.44 0.00 0.00 1.03 0.00 0.00 0.00 179.25 180.72 2kkx h SER 169 N 0.00 0.18 0.14 0.00 0.87 -1.97 -3.29 113.55 109.47 2kkx h SER 169 Ca 0.00 -0.31 0.00 0.00 -1.23 0.00 0.00 61.79 60.25 2kkx h SER 169 Cb 0.20 -0.05 0.00 0.00 -0.44 0.00 0.00 62.40 62.12 2kkx h SER 169 CO 0.00 0.45 -0.12 2.30 -0.53 0.00 0.00 176.83 178.93 2kkx n ILE 170 N -4.81 0.00 -3.94 2.23 -5.35 -1.02 -4.76 119.36 101.70 2kkx n ILE 170 Ca -0.06 -0.16 -0.36 0.00 -0.27 0.00 0.00 62.75 61.89 2kkx n ILE 170 Cb 0.20 0.33 -0.07 0.00 -1.74 0.00 0.00 39.64 38.36 2kkx n ILE 170 CO 0.00 0.00 0.00 -0.51 -1.76 0.00 0.00 176.55 174.28 2kkx s ILE 171 N -2.27 5.25 0.29 7.28 2.07 -1.14 -0.61 121.20 132.07 2kkx s ILE 171 Ca 0.32 0.12 0.03 0.00 -1.41 0.00 0.00 60.65 59.70 2kkx s ILE 171 Cb 0.20 -3.30 -0.06 0.00 0.13 0.00 0.00 42.46 39.43 2kkx s ILE 171 CO 0.43 0.57 0.07 0.68 -1.91 0.00 0.00 174.94 174.78 2kkx s VAL 172 N -0.62 0.95 0.49 4.00 -7.23 -0.73 -4.90 120.40 112.35 2kkx s VAL 172 Ca 0.12 -2.00 -0.12 0.00 -1.81 0.00 0.00 61.98 58.17 2kkx s VAL 172 Cb -0.12 -2.71 -0.06 0.00 0.56 0.00 0.00 36.38 34.05 2kkx s VAL 172 CO 0.02 -0.02 0.90 -0.54 -0.31 0.00 0.00 175.10 175.15 2kkx s LYS 173 N -3.94 3.79 0.55 4.82 1.02 -1.26 -4.06 119.74 120.66 2kkx s LYS 173 Ca 0.37 0.68 0.30 0.00 0.02 0.00 0.00 55.97 57.34 2kkx s LYS 173 Cb 0.08 -2.24 1.59 0.00 -0.52 0.00 0.00 37.83 36.75 2kkx s LYS 173 CO 0.14 -0.24 2.11 1.12 -0.92 0.00 0.00 175.35 177.57 2kkx h HIS 174 N 0.76 0.00 0.00 3.18 2.07 -1.84 -1.50 115.15 117.81 2kkx h HIS 174 Ca -0.46 0.00 -0.05 0.00 -2.85 0.00 0.00 60.37 57.00 2kkx h HIS 174 Cb 1.19 0.00 -0.01 0.00 2.57 0.00 0.00 27.41 31.16 2kkx h HIS 174 CO 0.63 0.08 -0.94 1.49 -3.07 0.00 0.00 177.93 176.12 2kkx h GLU 175 N 0.00 0.00 0.00 5.12 4.22 -1.93 -3.36 114.58 118.62 2kkx h GLU 175 Ca -0.00 0.00 0.00 0.00 0.08 0.00 0.00 59.36 59.44 2kkx h GLU 175 Cb 0.29 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.54 2kkx h GLU 175 CO 0.01 0.12 0.00 1.49 -2.18 0.00 0.00 179.01 178.45 2kkx h GLU 176 N 0.00 0.00 -5.51 1.92 4.57 -1.65 -3.45 114.58 110.46 2kkx h GLU 176 Ca -0.04 0.00 -0.43 0.00 -1.18 0.00 0.00 59.36 57.70 2kkx h GLU 176 Cb 1.18 0.00 -0.18 0.00 -0.16 0.00 0.00 28.75 29.59 2kkx h GLU 176 CO 0.02 0.00 -0.76 0.00 -1.18 0.00 0.00 179.01 177.08 2kkx s ILE 178 N -2.11 0.57 -0.18 0.00 -0.00 -0.64 -4.85 121.20 113.99 2kkx s ILE 178 Ca 0.10 -1.96 -0.29 0.00 -0.00 0.00 0.00 60.65 58.49 2kkx s ILE 178 Cb -0.05 -2.10 -0.00 0.00 -0.00 0.00 0.00 42.46 40.31 2kkx s ILE 178 CO 0.04 -0.48 1.08 -0.72 -0.00 0.00 0.00 174.94 174.85 2kkx s TYR 179 N -3.73 3.30 -0.20 1.37 1.13 -1.26 -0.89 117.35 117.07 2kkx s TYR 179 Ca 0.24 1.41 -0.07 0.00 -1.41 0.00 0.00 57.07 57.24 2kkx s TYR 179 Cb 0.06 -3.30 -0.03 0.00 -1.10 0.00 0.00 41.96 37.59 2kkx s TYR 179 CO 0.03 -0.66 0.04 0.34 -2.51 0.00 0.00 175.55 172.79 2kkx s ASP 180 N 1.31 5.29 0.13 -0.18 -1.08 -0.26 -4.93 116.67 116.96 2kkx s ASP 180 Ca 0.48 -0.05 -0.11 0.00 -0.52 0.00 0.00 52.55 52.34 2kkx s ASP 180 Cb -0.17 -1.91 -0.06 0.00 -1.46 0.00 0.00 42.92 39.32 2kkx s ASP 180 CO 0.11 0.11 1.46 -2.24 0.52 0.00 0.00 175.17 175.13 2kkx h ASP 181 N 7.15 0.98 1.13 -0.34 2.03 -1.96 -1.97 116.42 123.43 2kkx h ASP 181 Ca -0.36 -0.48 -0.06 0.00 -0.73 0.00 0.00 57.03 55.40 2kkx h ASP 181 Cb 1.18 -0.28 -0.01 0.00 -0.83 0.00 0.00 39.33 39.39 2kkx h ASP 181 CO 0.65 1.26 -0.31 0.00 -1.03 0.00 0.00 179.24 179.81 2kkx h THR 182 N 0.72 0.65 0.01 1.15 1.03 -1.95 -2.12 112.91 112.39 2kkx h THR 182 Ca 0.05 -1.46 -0.22 0.00 -0.01 0.00 0.00 66.41 64.78 2kkx h THR 182 Cb 1.00 1.98 -0.03 0.00 -1.07 0.00 0.00 68.15 70.03 2kkx h THR 182 CO 0.10 0.30 -1.04 0.03 -0.01 0.00 0.00 175.52 174.90 2kkx h ARG 183 N 0.00 0.03 -0.52 0.00 2.47 -1.99 -3.48 114.38 110.89 2kkx h ARG 183 Ca -0.00 -0.05 -0.11 0.00 -1.26 0.00 0.00 59.98 58.56 2kkx h ARG 183 Cb 0.95 0.02 -0.02 0.00 -1.65 0.00 0.00 29.97 29.26 2kkx h ARG 183 CO 0.04 1.01 -0.12 0.41 0.56 0.00 0.00 179.97 181.87 2kkx n GLY 184 N 1.37 0.47 3.40 0.04 0.00 -0.77 -5.03 105.19 104.68 2kkx n GLY 184 Ca -0.01 -0.74 -0.11 0.00 0.00 0.00 0.00 46.02 45.16 2kkx n GLY 184 CO 0.00 0.00 0.00 -1.31 0.00 0.00 0.00 173.32 172.01 2kkx s ASN 185 N -2.85 -0.35 -0.01 1.61 0.01 -1.05 -5.03 114.94 107.28 2kkx s ASN 185 Ca 0.00 -0.24 -0.30 0.00 -0.71 0.00 0.00 52.86 51.60 2kkx s ASN 185 Cb 0.00 0.54 -0.04 0.00 0.41 0.00 0.00 41.25 42.15 2kkx s ASN 185 CO 0.00 -0.94 1.24 -0.36 -1.51 0.00 0.00 177.10 175.53 2kkx s PHE 186 N -3.80 3.20 0.38 2.20 0.40 -1.26 -1.10 117.98 118.00 2kkx s PHE 186 Ca 0.04 1.17 0.04 0.00 -0.60 0.00 0.00 56.93 57.57 2kkx s PHE 186 Cb 0.00 -3.47 -0.03 0.00 0.51 0.00 0.00 43.02 40.04 2kkx s PHE 186 CO -0.10 -1.52 0.16 0.96 0.70 0.00 0.00 175.22 175.41 2kkx s ILE 187 N 1.88 0.48 0.34 0.64 -4.36 -0.07 -0.50 121.20 119.61 2kkx s ILE 187 Ca 0.58 -2.00 -0.26 0.00 -0.26 0.00 0.00 60.65 58.71 2kkx s ILE 187 Cb -0.27 -2.41 -0.09 0.00 1.25 0.00 0.00 42.46 40.93 2kkx s ILE 187 CO 0.25 0.00 1.01 -0.63 0.24 0.00 0.00 174.94 175.82 2kkx s ILE 188 N -3.32 3.87 0.76 8.37 -1.09 -1.26 -1.62 121.20 126.91 2kkx s ILE 188 Ca 0.29 1.58 -0.13 0.00 -2.23 0.00 0.00 60.65 60.16 2kkx s ILE 188 Cb 0.03 -3.89 0.05 0.00 -1.58 0.00 0.00 42.46 37.07 2kkx s ILE 188 CO 0.17 0.15 1.13 -0.54 -1.23 0.00 0.00 174.94 174.62 2kkx s LYS 189 N -2.06 2.16 0.00 2.79 1.02 -1.09 -4.86 119.74 117.70 2kkx s LYS 189 Ca 0.51 1.42 0.00 0.00 0.02 0.00 0.00 55.97 57.92 2kkx s LYS 189 Cb -0.23 -1.87 0.00 0.00 -0.52 0.00 0.00 37.83 35.21 2kkx s LYS 189 CO 0.29 -1.75 0.00 0.41 -0.92 0.00 0.00 175.35 173.38 2kkx n GLY 190 N -0.43 1.84 3.70 -3.33 0.00 -1.26 -5.07 105.19 100.64 2kkx n GLY 190 Ca 0.11 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.13 2kkx n GLY 190 CO 0.00 0.00 0.00 -2.01 0.00 0.00 0.00 173.32 171.31