#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 0.00 -0.54 1.43 7.50 -1.99 -3.43 115.11 118.09 2kkx h GLN 91 Ca 0.00 0.00 0.11 0.00 0.50 0.00 0.00 58.65 59.26 2kkx h GLN 91 Cb 0.00 0.00 -0.10 0.00 0.05 0.00 0.00 27.48 27.43 2kkx h GLN 91 CO 0.00 0.69 -0.08 1.05 -1.50 0.00 0.00 178.83 178.99 2kkx h GLU 92 N 0.00 0.04 -0.32 1.46 4.11 -1.99 0.17 114.58 118.05 2kkx h GLU 92 Ca -0.13 -0.00 -0.15 0.00 0.07 0.00 0.00 59.36 59.15 2kkx h GLU 92 Cb 1.81 -0.01 -0.00 0.00 0.50 0.00 0.00 28.75 31.04 2kkx h GLU 92 CO 0.10 0.03 -0.40 0.77 0.07 0.00 0.00 179.01 179.58 2kkx h SER 93 N 0.04 0.90 -0.29 3.06 0.02 -2.00 -2.53 113.55 112.76 2kkx h SER 93 Ca 0.27 -0.49 -0.05 0.00 -0.84 0.00 0.00 61.79 60.68 2kkx h SER 93 Cb 0.42 -0.26 -0.01 0.00 0.14 0.00 0.00 62.40 62.69 2kkx h SER 93 CO -0.52 1.21 0.00 0.40 -1.14 0.00 0.00 176.83 176.79 2kkx h ILE 94 N 0.61 1.25 -0.46 3.27 2.04 -1.48 0.23 117.51 122.97 2kkx h ILE 94 Ca 0.04 -0.92 0.04 0.00 1.00 0.00 0.00 64.86 65.02 2kkx h ILE 94 Cb 0.99 1.29 -0.04 0.00 -0.74 0.00 0.00 36.82 38.32 2kkx h ILE 94 CO 0.09 0.30 0.23 1.56 0.00 0.00 0.00 178.15 180.34 2kkx h GLN 95 N 0.30 0.45 -0.62 2.37 1.08 -1.02 0.13 115.11 117.81 2kkx h GLN 95 Ca 0.08 -0.03 -0.04 0.00 -1.45 0.00 0.00 58.65 57.22 2kkx h GLN 95 Cb 0.42 -0.10 -0.03 0.00 -0.05 0.00 0.00 27.48 27.72 2kkx h GLN 95 CO 0.01 0.30 0.24 -0.91 -0.95 0.00 0.00 178.83 177.53 2kkx h ASN 96 N 0.47 0.83 -0.34 1.46 2.35 -1.26 -1.87 115.58 117.21 2kkx h ASN 96 Ca 0.20 -0.11 -0.06 0.00 -0.55 0.00 0.00 56.30 55.78 2kkx h ASN 96 Cb 0.10 -0.21 -0.01 0.00 0.05 0.00 0.00 38.32 38.24 2kkx h ASN 96 CO -0.13 0.75 -0.01 0.11 -1.65 0.00 0.00 177.43 176.49 2kkx h LYS 97 N 0.89 0.61 -0.88 0.81 6.56 -0.13 -1.11 116.57 123.31 2kkx h LYS 97 Ca 0.21 -0.20 0.00 0.00 -1.06 0.00 0.00 60.65 59.60 2kkx h LYS 97 Cb 0.18 -0.05 -0.04 0.00 -0.57 0.00 0.00 32.23 31.75 2kkx h LYS 97 CO -0.02 0.74 0.55 0.82 -2.06 0.00 0.00 179.45 179.48 2kkx h ILE 98 N 0.41 1.24 -0.49 1.86 2.04 -0.54 0.41 117.51 122.44 2kkx h ILE 98 Ca 0.09 -0.48 -0.11 0.00 1.00 0.00 0.00 64.86 65.37 2kkx h ILE 98 Cb 0.47 -0.03 -0.02 0.00 -0.74 0.00 0.00 36.82 36.50 2kkx h ILE 98 CO 0.02 0.24 -0.11 -1.28 0.00 0.00 0.00 178.15 177.02 2kkx h SER 99 N 1.21 0.94 1.22 1.72 0.87 -1.23 -2.04 113.55 116.24 2kkx h SER 99 Ca 0.32 -0.36 0.00 0.00 -1.23 0.00 0.00 61.79 60.52 2kkx h SER 99 Cb -0.09 -0.26 0.00 0.00 -0.44 0.00 0.00 62.40 61.62 2kkx h SER 99 CO -0.06 1.08 -0.23 0.00 -0.53 0.00 0.00 176.83 177.08 2kkx n GLN 100 N -4.22 0.26 -0.05 2.24 1.13 -0.43 -4.13 117.38 112.18 2kkx n GLN 100 Ca 0.00 0.16 -0.00 0.00 -1.94 0.00 0.00 57.00 55.22 2kkx n GLN 100 Cb 0.39 -1.75 -0.14 0.00 0.11 0.00 0.00 30.24 28.86 2kkx n GLN 100 CO 0.00 0.00 0.00 0.00 -1.44 0.00 0.00 177.06 175.62 2kkx s LYS 102 N -2.80 0.93 0.11 0.00 -2.85 -0.77 -3.36 119.74 111.00 2kkx s LYS 102 Ca -0.07 0.78 -0.21 0.00 -1.00 0.00 0.00 55.97 55.47 2kkx s LYS 102 Cb 0.08 -1.77 0.05 0.00 -2.06 0.00 0.00 37.83 34.13 2kkx s LYS 102 CO 0.71 -2.45 0.51 -0.59 0.10 0.00 0.00 175.35 173.63 2kkx s PHE 103 N -2.90 -0.39 -0.56 1.78 -0.71 -0.29 -4.90 117.98 110.00 2kkx s PHE 103 Ca 0.64 0.25 -0.26 0.00 -1.04 0.00 0.00 56.93 56.52 2kkx s PHE 103 Cb -0.19 0.39 -0.03 0.00 -1.21 0.00 0.00 43.02 41.98 2kkx s PHE 103 CO 0.58 -0.73 2.01 -1.12 -1.34 0.00 0.00 175.22 174.61 2kkx s SER 104 N -2.48 5.08 -0.56 1.98 0.01 -1.26 -1.49 113.70 114.98 2kkx s SER 104 Ca -0.01 0.60 -0.27 0.00 1.31 0.00 0.00 55.95 57.59 2kkx s SER 104 Cb 0.00 -2.52 -0.02 0.00 0.21 0.00 0.00 66.02 63.68 2kkx s SER 104 CO -0.08 -2.47 1.89 -0.69 0.41 0.00 0.00 173.24 172.30 2kkx s VAL 105 N 9.79 3.35 -0.49 3.43 1.01 -0.28 -4.94 120.40 132.27 2kkx s VAL 105 Ca 0.76 0.24 -0.03 0.00 0.00 0.00 0.00 61.98 62.94 2kkx s VAL 105 Cb -0.14 -3.82 0.13 0.00 0.00 0.00 0.00 36.38 32.55 2kkx s VAL 105 CO 0.23 -0.75 0.30 0.00 0.00 0.00 0.00 175.10 174.87 2kkx h PRO 107 N 7.75 0.00 -0.00 0.00 0.13 -1.92 -0.17 132.00 137.79 2kkx h PRO 107 Ca -0.10 0.00 -0.17 0.00 -0.87 0.00 0.00 66.00 64.87 2kkx h PRO 107 Cb 1.02 0.00 -0.02 0.00 0.13 0.00 0.00 31.00 32.13 2kkx h PRO 107 CO 0.72 0.00 -0.78 1.05 -0.23 0.00 0.00 178.00 178.75 2kkx h GLU 108 N 0.00 0.01 0.08 0.86 4.11 -1.93 -1.39 114.58 116.33 2kkx h GLU 108 Ca 0.15 -0.01 -0.37 0.00 0.07 0.00 0.00 59.36 59.20 2kkx h GLU 108 Cb 1.21 0.00 -0.03 0.00 0.50 0.00 0.00 28.75 30.43 2kkx h GLU 108 CO -0.00 0.79 -2.15 0.54 0.07 0.00 0.00 179.01 178.26 2kkx n ARG 109 N -3.62 0.72 0.24 1.06 1.74 -0.44 -4.14 116.66 112.22 2kkx n ARG 109 Ca -0.01 0.23 0.11 0.00 -0.77 0.00 0.00 57.85 57.41 2kkx n ARG 109 Cb 0.75 -1.65 0.55 0.00 -1.02 0.00 0.00 32.46 31.10 2kkx n ARG 109 CO 0.00 0.00 0.00 -0.07 -1.52 0.00 0.00 177.63 176.04 2kkx h LEU 110 N 0.03 0.00 -2.04 0.55 3.38 -1.19 -3.47 115.31 112.56 2kkx h LEU 110 Ca -0.48 0.00 -0.54 0.00 0.09 0.00 0.00 57.88 56.95 2kkx h LEU 110 Cb 1.98 0.00 -0.10 0.00 0.09 0.00 0.00 40.66 42.63 2kkx h LEU 110 CO 0.02 0.20 -0.92 0.00 0.09 0.00 0.00 178.44 177.83 2kkx n GLN 111 N -3.48 -2.41 -4.39 1.13 6.02 -0.52 -5.00 117.38 108.72 2kkx n GLN 111 Ca -0.01 0.29 -0.25 0.00 -0.01 0.00 0.00 57.00 57.03 2kkx n GLN 111 Cb 0.36 -4.16 -0.13 0.00 1.02 0.00 0.00 30.24 27.33 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 1.25 2.40 -0.28 0.00 -0.04 -1.26 -4.90 135.00 132.17 2kkx n PRO 113 Ca -0.19 0.85 0.09 0.00 -0.04 0.00 0.00 63.50 64.21 2kkx n PRO 113 Cb 0.53 -2.64 0.33 0.00 -0.04 0.00 0.00 33.50 31.69 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 2.53 0.74 -1.19 1.53 3.38 -1.98 -0.91 115.31 119.41 2kkx h LEU 114 Ca -0.51 0.03 0.01 0.00 0.09 0.00 0.00 57.88 57.50 2kkx h LEU 114 Cb 1.26 -0.12 -0.04 0.00 0.09 0.00 0.00 40.66 41.85 2kkx h LEU 114 CO 0.62 0.41 0.54 1.05 0.09 0.00 0.00 178.44 181.15 2kkx h GLU 115 N 0.81 1.08 0.00 1.13 4.11 -1.96 0.14 114.58 119.89 2kkx h GLU 115 Ca 0.43 -0.07 -0.08 0.00 0.07 0.00 0.00 59.36 59.72 2kkx h GLU 115 Cb 0.55 -0.24 -0.01 0.00 0.50 0.00 0.00 28.75 29.54 2kkx h GLU 115 CO -0.20 0.72 -0.39 0.00 0.07 0.00 0.00 179.01 179.21 2kkx h ALA 116 N 1.49 1.19 -0.17 1.06 0.00 -1.53 -2.87 119.26 118.42 2kkx h ALA 116 Ca 0.30 -0.35 -0.07 0.00 0.00 0.00 0.00 54.91 54.79 2kkx h ALA 116 Cb -0.13 -0.06 -0.04 0.00 0.00 0.00 0.00 17.79 17.56 2kkx h ALA 116 CO -0.06 0.49 -0.18 0.44 0.00 0.00 0.00 179.25 179.93 2kkx n ILE 117 N -3.83 2.29 -2.53 0.00 -5.35 -0.96 -4.66 119.36 104.32 2kkx n ILE 117 Ca -0.01 -2.69 -0.42 0.00 -0.27 0.00 0.00 62.75 59.36 2kkx n ILE 117 Cb 0.45 -0.27 -0.03 0.00 -1.74 0.00 0.00 39.64 38.05 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 -3.12 4.42 -0.39 6.28 2.00 0.46 -4.25 119.66 125.07 2kkx s GLN 118 Ca 0.40 1.61 -0.29 0.00 -2.00 0.00 0.00 55.36 55.09 2kkx s GLN 118 Cb 0.36 -3.48 0.01 0.00 0.80 0.00 0.00 33.01 30.70 2kkx s GLN 118 CO -0.00 -0.30 1.43 0.00 -0.50 0.00 0.00 175.29 175.92 2kkx n PRO 120 N 8.00 0.69 -0.07 0.00 -0.04 -1.26 -1.91 135.00 140.41 2kkx n PRO 120 Ca 0.17 0.01 -0.07 0.00 -0.04 0.00 0.00 63.50 63.57 2kkx n PRO 120 Cb 0.48 -1.50 -0.04 0.00 -0.04 0.00 0.00 33.50 32.40 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 0.36 0.00 0.52 2.04 -1.92 -3.40 117.51 115.11 2kkx h ILE 121 Ca 0.00 -1.34 -0.08 0.00 1.00 0.00 0.00 64.86 64.45 2kkx h ILE 121 Cb 0.13 0.74 -0.01 0.00 -0.74 0.00 0.00 36.82 36.94 2kkx h ILE 121 CO 0.00 0.12 -0.40 0.71 0.00 0.00 0.00 178.15 178.58 2kkx h THR 122 N -1.00 0.62 -5.15 -0.27 1.35 -1.96 -3.48 112.91 103.03 2kkx h THR 122 Ca -0.05 -1.88 -0.29 0.00 -0.55 0.00 0.00 66.41 63.64 2kkx h THR 122 Cb 0.50 2.29 0.15 0.00 -1.73 0.00 0.00 68.15 69.36 2kkx h THR 122 CO -0.03 0.35 -0.66 0.18 -0.25 0.00 0.00 175.52 175.11 2kkx n LEU 123 N -3.18 -3.75 -3.66 3.87 7.99 -0.80 -5.06 117.00 112.41 2kkx n LEU 123 Ca 0.02 -0.53 -0.13 0.00 -0.01 0.00 0.00 56.01 55.36 2kkx n LEU 123 Cb 0.68 -2.77 -0.06 0.00 -0.11 0.00 0.00 43.42 41.16 2kkx n LEU 123 CO 0.39 0.33 0.17 -1.83 -1.51 0.00 0.00 177.39 174.94 2kkx s GLU 124 N -5.18 0.92 -0.32 3.23 -1.05 -1.21 -5.05 118.70 110.03 2kkx s GLU 124 Ca 0.00 -0.32 -0.29 0.00 -0.15 0.00 0.00 54.97 54.21 2kkx s GLU 124 Cb -0.00 0.41 -0.01 0.00 -0.44 0.00 0.00 34.13 34.09 2kkx s GLU 124 CO 0.63 -0.31 1.54 -1.14 0.95 0.00 0.00 175.26 176.92 2kkx s GLN 125 N -2.37 3.64 0.75 -4.83 -0.44 -1.26 -2.08 119.66 113.06 2kkx s GLN 125 Ca -0.06 1.30 -0.11 0.00 -2.50 0.00 0.00 55.36 53.99 2kkx s GLN 125 Cb -0.01 -4.04 0.04 0.00 -1.64 0.00 0.00 33.01 27.36 2kkx s GLN 125 CO -0.02 -1.48 1.08 -1.25 0.50 0.00 0.00 175.29 174.12 2kkx s PRO 126 N 4.90 2.48 0.02 1.67 0.04 -1.26 -4.94 135.00 137.90 2kkx s PRO 126 Ca 0.68 1.12 -0.15 0.00 0.04 0.00 0.00 61.00 62.68 2kkx s PRO 126 Cb -0.19 -1.93 -0.35 0.00 0.04 0.00 0.00 34.50 32.07 2kkx s PRO 126 CO 0.30 -1.47 0.95 1.05 0.04 0.00 0.00 177.00 177.88 2kkx h GLU 127 N -0.96 0.52 -3.27 4.56 4.11 -1.94 -3.43 114.58 114.17 2kkx h GLU 127 Ca -0.44 -0.89 -0.15 0.00 0.07 0.00 0.00 59.36 57.96 2kkx h GLU 127 Cb 1.23 0.33 -0.22 0.00 0.50 0.00 0.00 28.75 30.58 2kkx h GLU 127 CO 0.53 1.42 -0.42 -1.59 0.07 0.00 0.00 179.01 179.02 2kkx s LYS 128 N -2.60 0.45 0.14 1.06 0.00 -1.26 -1.12 119.74 116.40 2kkx s LYS 128 Ca -0.10 -0.08 -0.25 0.00 0.00 0.00 0.00 55.97 55.54 2kkx s LYS 128 Cb 0.04 0.20 0.07 0.00 0.00 0.00 0.00 37.83 38.14 2kkx s LYS 128 CO 0.93 -0.10 1.02 0.20 0.00 0.00 0.00 175.35 177.40 2kkx s GLY 129 N -0.81 -0.20 0.25 0.59 0.00 -0.56 -2.29 107.32 104.30 2kkx s GLY 129 Ca -0.09 0.12 0.10 0.00 0.00 0.00 0.00 44.72 44.86 2kkx s GLY 129 CO 0.02 0.38 -0.18 -0.26 0.00 0.00 0.00 173.10 173.05 2kkx s ILE 130 N -3.00 2.19 -0.26 0.90 -4.36 0.26 -1.14 121.20 115.79 2kkx s ILE 130 Ca 0.14 -2.32 -0.08 0.00 -0.26 0.00 0.00 60.65 58.13 2kkx s ILE 130 Cb -0.01 -2.19 -0.03 0.00 1.25 0.00 0.00 42.46 41.48 2kkx s ILE 130 CO 0.02 -0.47 0.10 -0.36 0.24 0.00 0.00 174.94 174.47 2kkx s PHE 131 N -2.66 3.12 -0.20 1.37 0.08 -1.25 -1.31 117.98 117.12 2kkx s PHE 131 Ca 0.27 -0.32 -0.02 0.00 0.12 0.00 0.00 56.93 56.97 2kkx s PHE 131 Cb -0.03 -2.27 -0.00 0.00 -0.57 0.00 0.00 43.02 40.14 2kkx s PHE 131 CO 0.12 -0.32 -0.10 0.08 -0.10 0.00 0.00 175.22 174.90 2kkx s VAL 132 N 1.64 2.99 0.11 -0.44 1.01 -0.94 -1.51 120.40 123.27 2kkx s VAL 132 Ca 0.06 -0.63 -0.31 0.00 0.00 0.00 0.00 61.98 61.10 2kkx s VAL 132 Cb -0.15 -2.33 -0.09 0.00 0.00 0.00 0.00 36.38 33.81 2kkx s VAL 132 CO 0.05 0.47 1.62 -1.59 0.00 0.00 0.00 175.10 175.65 2kkx s LYS 133 N 1.27 4.20 -1.24 2.72 -2.85 0.75 -2.23 119.74 122.37 2kkx s LYS 133 Ca 0.03 2.36 -0.17 0.00 -1.00 0.00 0.00 55.97 57.19 2kkx s LYS 133 Cb -0.14 -3.40 -0.01 0.00 -2.06 0.00 0.00 37.83 32.21 2kkx s LYS 133 CO -0.04 -0.68 2.04 0.09 0.10 0.00 0.00 175.35 176.85 2kkx n ASN 134 N 4.88 3.68 -0.22 0.03 4.13 0.96 -4.77 115.26 123.94 2kkx n ASN 134 Ca 0.15 -2.80 -0.07 0.00 1.68 0.00 0.00 54.58 53.54 2kkx n ASN 134 Cb 0.39 -1.55 0.03 0.00 -1.54 0.00 0.00 39.78 37.12 2kkx n ASN 134 CO 0.00 0.00 0.00 -1.28 0.28 0.00 0.00 177.26 176.26 2kkx h SER 135 N 7.06 0.80 -0.63 6.41 0.87 -1.91 -0.26 113.55 125.89 2kkx h SER 135 Ca 0.48 -0.13 -0.09 0.00 -1.23 0.00 0.00 61.79 60.83 2kkx h SER 135 Cb 0.71 -0.21 -0.02 0.00 -0.44 0.00 0.00 62.40 62.45 2kkx h SER 135 CO 1.77 0.70 0.06 -0.78 -0.53 0.00 0.00 176.83 178.05 2kkx h ASP 136 N 0.84 1.03 0.15 6.23 3.58 -1.97 -3.33 116.42 122.96 2kkx h ASP 136 Ca 0.21 -0.28 -0.01 0.00 0.42 0.00 0.00 57.03 57.37 2kkx h ASP 136 Cb 0.11 -0.28 0.00 0.00 1.72 0.00 0.00 39.33 40.88 2kkx h ASP 136 CO -0.03 1.06 -0.07 1.23 -2.88 0.00 0.00 179.24 178.55 2kkx h GLY 137 N 0.98 -0.21 -1.14 -0.78 0.00 -1.91 -3.45 103.07 96.56 2kkx h GLY 137 Ca 0.18 0.08 -0.03 0.00 0.00 0.00 0.00 47.33 47.57 2kkx h GLY 137 CO 0.02 -0.08 -0.06 1.44 0.00 0.00 0.00 176.54 177.87 2kkx n SER 138 N -3.09 -0.19 -2.26 0.19 7.64 -1.05 -4.98 113.62 109.88 2kkx n SER 138 Ca -0.02 -1.13 -0.19 0.00 1.01 0.00 0.00 58.87 58.54 2kkx n SER 138 Cb 0.08 0.06 0.00 0.00 -1.01 0.00 0.00 64.21 63.34 2kkx n SER 138 CO 0.00 0.00 0.00 -0.67 -3.01 0.00 0.00 175.04 171.36 2kkx n ASP 139 N 0.00 -5.43 -4.29 6.43 2.03 -0.14 -5.03 116.55 110.13 2kkx n ASP 139 Ca -0.05 -0.08 -0.29 0.00 0.52 0.00 0.00 54.79 54.89 2kkx n ASP 139 Cb 0.51 -4.43 0.16 0.00 -0.72 0.00 0.00 41.12 36.64 2kkx n ASP 139 CO 0.00 0.00 0.00 -0.69 -1.92 0.00 0.00 177.20 174.59 2kkx s VAL 140 N -2.97 2.03 -0.00 5.18 1.01 -1.05 -3.63 120.40 120.97 2kkx s VAL 140 Ca 0.07 -0.09 0.02 0.00 0.00 0.00 0.00 61.98 61.99 2kkx s VAL 140 Cb -0.03 -2.94 -0.01 0.00 0.00 0.00 0.00 36.38 33.40 2kkx s VAL 140 CO 0.09 0.00 -0.08 0.00 0.00 0.00 0.00 175.10 175.11 2kkx s THR 142 N -0.27 2.36 -0.46 0.00 2.01 -0.95 -4.68 115.64 113.66 2kkx s THR 142 Ca 0.02 -1.45 -0.22 0.00 0.31 0.00 0.00 61.69 60.35 2kkx s THR 142 Cb -0.03 -1.98 0.03 0.00 0.01 0.00 0.00 72.50 70.53 2kkx s THR 142 CO -0.00 0.27 0.73 -0.22 -0.69 0.00 0.00 174.62 174.71 2kkx s LEU 143 N -1.55 4.39 -0.16 4.42 2.96 -1.26 -2.22 118.68 125.27 2kkx s LEU 143 Ca 0.13 -0.28 -0.05 0.00 -0.22 0.00 0.00 54.13 53.72 2kkx s LEU 143 Cb -0.10 -2.82 -0.03 0.00 0.50 0.00 0.00 46.19 43.73 2kkx s LEU 143 CO 0.04 -0.88 -0.00 -0.36 -1.32 0.00 0.00 176.35 173.83 2kkx s PHE 144 N 3.10 3.10 0.20 5.38 0.08 -0.43 -3.54 117.98 125.88 2kkx s PHE 144 Ca 0.26 -0.14 -0.33 0.00 0.12 0.00 0.00 56.93 56.84 2kkx s PHE 144 Cb -0.13 -1.98 -0.13 0.00 -0.57 0.00 0.00 43.02 40.20 2kkx s PHE 144 CO 0.20 0.06 1.52 -3.47 -0.10 0.00 0.00 175.22 173.44 2kkx n ASP 145 N 3.42 3.05 -0.25 1.36 -0.08 -1.26 -0.57 116.55 122.21 2kkx n ASP 145 Ca -0.17 1.11 0.00 0.00 -1.51 0.00 0.00 54.79 54.22 2kkx n ASP 145 Cb 0.52 -1.44 0.13 0.00 2.34 0.00 0.00 41.12 42.67 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 5.23 1.00 -0.03 -1.67 0.00 -1.74 -0.11 119.26 121.94 2kkx h ALA 146 Ca -0.45 0.03 -0.18 0.00 0.00 0.00 0.00 54.91 54.31 2kkx h ALA 146 Cb 1.26 -0.12 -0.01 0.00 0.00 0.00 0.00 17.79 18.92 2kkx h ALA 146 CO 0.83 0.06 -0.75 0.00 0.00 0.00 0.00 179.25 179.39 2kkx h ALA 147 N 1.39 0.66 -0.16 0.00 0.00 -1.90 -1.71 119.26 117.54 2kkx h ALA 147 Ca 0.34 -0.64 -0.18 0.00 0.00 0.00 0.00 54.91 54.43 2kkx h ALA 147 Cb 0.26 -0.08 -0.00 0.00 0.00 0.00 0.00 17.79 17.97 2kkx h ALA 147 CO -0.21 0.82 -0.64 0.00 0.00 0.00 0.00 179.25 179.22 2kkx h ALA 148 N 1.06 0.59 0.17 0.00 0.00 -1.69 -0.44 119.26 118.95 2kkx h ALA 148 Ca -0.03 -0.55 -0.30 0.00 0.00 0.00 0.00 54.91 54.03 2kkx h ALA 148 Cb 1.33 -0.06 0.02 0.00 0.00 0.00 0.00 17.79 19.07 2kkx h ALA 148 CO 0.12 0.71 -1.35 0.35 0.00 0.00 0.00 179.25 179.08 2kkx h PHE 149 N 0.42 0.67 0.00 0.00 3.57 -1.09 -2.87 116.94 117.65 2kkx h PHE 149 Ca -0.01 -0.49 -0.04 0.00 3.53 0.00 0.00 57.97 60.96 2kkx h PHE 149 Cb 1.21 -0.03 -0.01 0.00 2.79 0.00 0.00 35.95 39.92 2kkx h PHE 149 CO 0.05 1.39 -0.19 1.03 -2.23 0.00 0.00 178.31 178.36 2kkx h SER 150 N 0.10 0.00 0.85 0.41 0.87 -1.30 -1.19 113.55 113.29 2kkx h SER 150 Ca -0.19 0.00 -0.04 0.00 -1.23 0.00 0.00 61.79 60.34 2kkx h SER 150 Cb 2.05 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 64.01 2kkx h SER 150 CO 0.23 0.19 -0.45 -0.09 -0.53 0.00 0.00 176.83 176.18 2kkx h ARG 151 N 0.00 -1.15 -0.52 2.24 9.65 -1.04 -1.82 114.38 121.74 2kkx h ARG 151 Ca -0.00 0.08 0.08 0.00 -1.10 0.00 0.00 59.98 59.04 2kkx h ARG 151 Cb 0.34 0.26 -0.06 0.00 -1.39 0.00 0.00 29.97 29.12 2kkx h ARG 151 CO 0.02 -0.77 0.15 -0.07 2.80 0.00 0.00 179.97 182.11 2kkx h LEU 152 N -1.19 0.11 -0.09 3.80 3.38 -1.19 -1.07 115.31 119.05 2kkx h LEU 152 Ca -0.11 0.08 -0.00 0.00 0.09 0.00 0.00 57.88 57.93 2kkx h LEU 152 Cb 0.93 0.08 -0.00 0.00 0.09 0.00 0.00 40.66 41.76 2kkx h LEU 152 CO 0.16 0.08 0.05 0.58 0.09 0.00 0.00 178.44 179.41 2kkx h VAL 153 N 0.31 1.10 -0.47 1.22 2.07 -1.30 0.22 116.25 119.39 2kkx h VAL 153 Ca 0.26 -0.28 -0.04 0.00 0.82 0.00 0.00 66.70 67.46 2kkx h VAL 153 Cb 0.31 1.12 -0.02 0.00 -1.52 0.00 0.00 31.29 31.17 2kkx h VAL 153 CO -0.29 0.09 0.14 1.23 0.02 0.00 0.00 177.57 178.76 2kkx h GLY 154 N 0.05 0.75 1.56 2.17 0.00 -0.76 -1.60 103.07 105.24 2kkx h GLY 154 Ca 0.03 -0.40 -0.10 0.00 0.00 0.00 0.00 47.33 46.86 2kkx h GLY 154 CO -0.00 0.38 -0.28 0.83 0.00 0.00 0.00 176.54 177.46 2kkx h GLU 155 N 0.69 0.51 0.00 4.80 4.39 -1.08 -3.47 114.58 120.41 2kkx h GLU 155 Ca 0.16 -0.21 0.00 0.00 0.34 0.00 0.00 59.36 59.65 2kkx h GLU 155 Cb 0.22 -0.02 0.00 0.00 -0.10 0.00 0.00 28.75 28.85 2kkx h GLU 155 CO -0.01 0.74 0.00 0.41 -1.16 0.00 0.00 179.01 179.00 2kkx n GLY 156 N -0.29 1.71 3.87 -3.84 0.00 -0.60 -5.11 105.19 100.92 2kkx n GLY 156 Ca -0.01 -0.02 -0.33 0.00 0.00 0.00 0.00 46.02 45.67 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 4.19 0.00 0.99 1.43 -0.00 -5.03 118.68 120.26 2kkx s LEU 157 Ca 0.00 0.99 -0.11 0.00 -1.03 0.00 0.00 54.13 53.98 2kkx s LEU 157 Cb 0.00 -3.65 0.15 0.00 0.03 0.00 0.00 46.19 42.72 2kkx s LEU 157 CO 0.00 -0.05 0.86 -0.81 0.23 0.00 0.00 176.35 176.57 2kkx n PRO 158 N 0.02 -0.97 -1.69 1.29 -0.04 -1.26 -4.37 135.00 127.97 2kkx n PRO 158 Ca -0.00 -1.32 -0.44 0.00 -0.04 0.00 0.00 63.50 61.70 2kkx n PRO 158 Cb 0.52 -0.91 -0.04 0.00 -0.04 0.00 0.00 33.50 33.04 2kkx n PRO 158 CO 0.00 0.00 0.00 1.58 -0.04 0.00 0.00 175.50 177.04 2kkx n HIS 159 N -3.26 2.55 0.38 0.54 -0.00 -0.43 -4.89 115.22 110.11 2kkx n HIS 159 Ca 0.11 0.08 0.11 0.00 -0.00 0.00 0.00 57.72 58.01 2kkx n HIS 159 Cb 0.38 -2.64 0.46 0.00 -0.00 0.00 0.00 29.99 28.18 2kkx n HIS 159 CO 0.00 0.00 0.00 -0.35 -0.00 0.00 0.00 176.34 175.99 2kkx n PRO 160 N 4.23 0.15 -0.10 1.57 -0.04 -1.26 -0.76 135.00 138.79 2kkx n PRO 160 Ca 0.17 0.42 -0.16 0.00 -0.04 0.00 0.00 63.50 63.89 2kkx n PRO 160 Cb 0.33 -1.81 -0.05 0.00 -0.04 0.00 0.00 33.50 31.93 2kkx n PRO 160 CO 0.00 0.00 0.00 1.28 -0.04 0.00 0.00 175.50 176.74 2kkx n LEU 161 N -2.10 1.87 -0.00 1.53 4.77 -1.26 -4.76 117.00 117.06 2kkx n LEU 161 Ca 0.02 0.32 0.08 0.00 -0.03 0.00 0.00 56.01 56.40 2kkx n LEU 161 Cb 0.19 -0.74 -0.10 0.00 -2.33 0.00 0.00 43.42 40.45 2kkx n LEU 161 CO 0.17 0.03 -0.06 1.07 -1.33 0.00 0.00 177.39 177.27 2kkx n THR 162 N -4.32 0.00 -1.62 -5.08 5.66 -1.24 -4.99 114.28 102.70 2kkx n THR 162 Ca -0.28 -0.11 -0.17 0.00 -3.05 0.00 0.00 64.05 60.44 2kkx n THR 162 Cb 0.64 0.97 -0.06 0.00 -1.55 0.00 0.00 70.33 70.33 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 -1.42 -1.21 -2.58 1.09 5.12 0.06 -4.98 116.66 112.74 2kkx n ARG 163 Ca 0.03 1.06 -0.33 0.00 -1.93 0.00 0.00 57.85 56.68 2kkx n ARG 163 Cb 0.27 -5.32 -0.04 0.00 -1.16 0.00 0.00 32.46 26.21 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 -3.65 3.96 0.05 5.56 0.41 -1.26 -4.52 118.70 119.25 2kkx s GLU 164 Ca 0.00 1.16 -0.32 0.00 -0.41 0.00 0.00 54.97 55.40 2kkx s GLU 164 Cb 0.00 -2.13 -0.11 0.00 -1.78 0.00 0.00 34.13 30.11 2kkx s GLU 164 CO 0.00 -0.27 1.87 -2.30 -0.49 0.00 0.00 175.26 174.07 2kkx n PRO 165 N -1.07 2.60 -2.02 0.39 -0.02 -1.26 -1.32 135.00 132.31 2kkx n PRO 165 Ca 0.08 0.95 -0.42 0.00 -2.02 0.00 0.00 63.50 62.09 2kkx n PRO 165 Cb 0.53 -2.84 -0.03 0.00 -0.02 0.00 0.00 33.50 31.14 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 3.45 3.01 0.08 4.25 1.01 -1.26 -4.87 121.20 126.87 2kkx s ILE 166 Ca 0.87 0.65 -0.08 0.00 0.00 0.00 0.00 60.65 62.09 2kkx s ILE 166 Cb -0.54 -3.42 -0.01 0.00 0.01 0.00 0.00 42.46 38.51 2kkx s ILE 166 CO 0.43 0.03 0.16 0.28 0.00 0.00 0.00 174.94 175.84 2kkx s THR 167 N 1.60 0.15 0.37 2.92 -1.32 -1.26 -5.04 115.64 113.06 2kkx s THR 167 Ca 0.69 -1.23 0.39 0.00 -1.21 0.00 0.00 61.69 60.33 2kkx s THR 167 Cb -0.40 -1.33 0.41 0.00 -1.51 0.00 0.00 72.50 69.68 2kkx s THR 167 CO 0.31 -0.68 2.17 0.00 -2.21 0.00 0.00 174.62 174.21 2kkx h ALA 168 N 2.85 1.00 -0.34 11.08 0.00 -1.92 -2.52 119.26 129.41 2kkx h ALA 168 Ca -0.34 0.00 -0.17 0.00 0.00 0.00 0.00 54.91 54.41 2kkx h ALA 168 Cb 1.19 0.00 -0.00 0.00 0.00 0.00 0.00 17.79 18.98 2kkx h ALA 168 CO 0.57 0.00 -0.44 1.03 0.00 0.00 0.00 179.25 180.41 2kkx h SER 169 N 0.00 0.96 0.57 0.00 0.87 -1.98 -3.30 113.55 110.67 2kkx h SER 169 Ca 0.00 -0.46 0.00 0.00 -1.23 0.00 0.00 61.79 60.10 2kkx h SER 169 Cb 0.23 -0.27 0.00 0.00 -0.44 0.00 0.00 62.40 61.92 2kkx h SER 169 CO 0.00 1.25 -0.65 2.30 -0.53 0.00 0.00 176.83 179.20 2kkx n ILE 170 N -4.04 0.13 -3.57 2.23 -5.35 -0.96 -4.84 119.36 102.96 2kkx n ILE 170 Ca -0.03 -0.12 -0.37 0.00 -0.27 0.00 0.00 62.75 61.96 2kkx n ILE 170 Cb 0.57 0.16 -0.06 0.00 -1.74 0.00 0.00 39.64 38.57 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 -3.08 5.19 0.32 7.28 2.07 -1.12 -0.18 121.20 131.69 2kkx s ILE 171 Ca 0.08 0.66 0.03 0.00 -1.41 0.00 0.00 60.65 60.01 2kkx s ILE 171 Cb 0.16 -3.64 -0.05 0.00 0.13 0.00 0.00 42.46 39.06 2kkx s ILE 171 CO 0.73 0.53 0.08 0.68 -1.91 0.00 0.00 174.94 175.06 2kkx s VAL 172 N -0.64 0.90 0.56 4.00 -7.23 -0.57 -4.91 120.40 112.51 2kkx s VAL 172 Ca 0.21 -2.00 -0.04 0.00 -1.81 0.00 0.00 61.98 58.34 2kkx s VAL 172 Cb -0.15 -2.66 0.01 0.00 0.56 0.00 0.00 36.38 34.14 2kkx s VAL 172 CO 0.09 0.00 0.84 -0.54 -0.31 0.00 0.00 175.10 175.19 2kkx s LYS 173 N -3.89 2.85 0.43 4.82 1.02 -1.26 -3.94 119.74 119.76 2kkx s LYS 173 Ca 0.34 -0.22 0.23 0.00 0.02 0.00 0.00 55.97 56.35 2kkx s LYS 173 Cb 0.07 -2.35 0.77 0.00 -0.52 0.00 0.00 37.83 35.80 2kkx s LYS 173 CO 0.15 -0.65 1.76 1.25 -0.92 0.00 0.00 175.35 176.93 2kkx h HIS 174 N -0.06 0.00 -0.08 3.18 -0.00 -1.85 -2.54 115.15 113.80 2kkx h HIS 174 Ca -0.45 0.00 -0.08 0.00 -0.00 0.00 0.00 60.37 59.83 2kkx h HIS 174 Cb 1.27 0.00 -0.01 0.00 -0.00 0.00 0.00 27.41 28.66 2kkx h HIS 174 CO 0.44 0.22 -0.34 1.49 -0.00 0.00 0.00 177.93 179.75 2kkx h GLU 175 N 0.00 0.16 -0.74 5.26 4.81 -1.94 -3.12 114.58 119.01 2kkx h GLU 175 Ca -0.00 -0.06 0.00 0.00 -0.13 0.00 0.00 59.36 59.17 2kkx h GLU 175 Cb 0.85 -0.01 0.00 0.00 0.63 0.00 0.00 28.75 30.22 2kkx h GLU 175 CO 0.03 0.48 0.00 -1.91 -0.73 0.00 0.00 179.01 176.88 2kkx n GLU 176 N -4.10 2.75 -3.88 1.92 2.13 -0.99 -4.90 120.64 113.57 2kkx n GLU 176 Ca -0.01 -2.67 -0.13 0.00 0.66 0.00 0.00 57.16 55.00 2kkx n GLU 176 Cb 0.41 -1.59 -0.14 0.00 0.27 0.00 0.00 31.44 30.39 2kkx n GLU 176 CO 0.00 0.00 0.00 0.00 -0.41 0.00 0.00 177.13 176.72 2kkx s ILE 178 N 0.19 0.85 0.04 0.00 -0.00 -0.60 -4.77 121.20 116.91 2kkx s ILE 178 Ca -0.02 -2.00 -0.30 0.00 -0.00 0.00 0.00 60.65 58.33 2kkx s ILE 178 Cb -0.03 -1.96 -0.07 0.00 -0.00 0.00 0.00 42.46 40.40 2kkx s ILE 178 CO -0.01 -0.63 1.59 -0.72 -0.00 0.00 0.00 174.94 175.17 2kkx s TYR 179 N -3.54 2.47 -0.14 1.37 1.13 -1.26 -1.39 117.35 115.99 2kkx s TYR 179 Ca 0.19 0.42 -0.05 0.00 -1.41 0.00 0.00 57.07 56.23 2kkx s TYR 179 Cb 0.05 -3.88 -0.04 0.00 -1.10 0.00 0.00 41.96 36.99 2kkx s TYR 179 CO 0.01 -3.52 0.03 0.34 -2.51 0.00 0.00 175.55 169.91 2kkx s ASP 180 N 2.40 5.43 0.08 -0.18 -1.08 -0.55 -4.92 116.67 117.85 2kkx s ASP 180 Ca 0.71 0.10 -0.08 0.00 -0.52 0.00 0.00 52.55 52.77 2kkx s ASP 180 Cb -0.37 -1.79 -0.26 0.00 -1.46 0.00 0.00 42.92 39.05 2kkx s ASP 180 CO 0.31 0.26 1.15 -0.78 0.52 0.00 0.00 175.17 176.62 2kkx h ASP 181 N 6.05 0.58 1.35 -0.34 3.58 -1.95 0.15 116.42 125.85 2kkx h ASP 181 Ca -0.42 -0.57 -0.06 0.00 0.42 0.00 0.00 57.03 56.40 2kkx h ASP 181 Cb 1.18 -0.18 -0.01 0.00 1.72 0.00 0.00 39.33 42.04 2kkx h ASP 181 CO 0.63 1.42 -0.30 0.00 -2.88 0.00 0.00 179.24 178.11 2kkx h THR 182 N 0.15 0.58 0.07 2.25 1.03 -1.95 -3.00 112.91 112.03 2kkx h THR 182 Ca -0.15 -1.56 -0.30 0.00 -0.01 0.00 0.00 66.41 64.39 2kkx h THR 182 Cb 1.91 2.08 -0.03 0.00 -1.07 0.00 0.00 68.15 71.05 2kkx h THR 182 CO 0.21 0.29 -1.62 0.03 -0.01 0.00 0.00 175.52 174.42 2kkx h ARG 183 N 0.00 0.14 -0.35 0.00 2.47 -2.00 -3.48 114.38 111.16 2kkx h ARG 183 Ca -0.00 -0.24 -0.15 0.00 -1.26 0.00 0.00 59.98 58.33 2kkx h ARG 183 Cb 1.06 0.09 -0.06 0.00 -1.65 0.00 0.00 29.97 29.41 2kkx h ARG 183 CO 0.04 0.90 -0.14 0.41 0.56 0.00 0.00 179.97 181.74 2kkx n GLY 184 N 1.65 0.94 3.21 0.04 0.00 0.49 -5.02 105.19 106.51 2kkx n GLY 184 Ca -0.18 -0.56 -0.13 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 -2.79 -0.13 -0.04 1.61 0.01 -0.90 -4.94 114.94 107.78 2kkx s ASN 185 Ca 0.00 -0.03 -0.29 0.00 -0.71 0.00 0.00 52.86 51.83 2kkx s ASN 185 Cb 0.00 0.29 -0.08 0.00 0.41 0.00 0.00 41.25 41.87 2kkx s ASN 185 CO 0.00 -0.45 2.02 -0.36 -1.51 0.00 0.00 177.10 176.80 2kkx s PHE 186 N -1.52 1.27 0.42 2.20 0.40 -1.26 -1.48 117.98 118.01 2kkx s PHE 186 Ca -0.13 -0.18 0.04 0.00 -0.60 0.00 0.00 56.93 56.06 2kkx s PHE 186 Cb -0.05 -4.16 -0.02 0.00 0.51 0.00 0.00 43.02 39.30 2kkx s PHE 186 CO 0.03 -5.13 0.13 0.96 0.70 0.00 0.00 175.22 171.91 2kkx s ILE 187 N 5.48 0.61 0.64 0.64 -4.36 -0.49 -1.23 121.20 122.49 2kkx s ILE 187 Ca 0.91 -2.00 -0.15 0.00 -0.26 0.00 0.00 60.65 59.15 2kkx s ILE 187 Cb -0.40 -2.33 -0.01 0.00 1.25 0.00 0.00 42.46 40.97 2kkx s ILE 187 CO 0.39 0.00 1.10 -0.63 0.24 0.00 0.00 174.94 176.04 2kkx s ILE 188 N -3.19 3.38 0.49 8.37 -1.09 -1.24 -1.56 121.20 126.35 2kkx s ILE 188 Ca 0.23 0.65 -0.21 0.00 -2.23 0.00 0.00 60.65 59.09 2kkx s ILE 188 Cb 0.02 -3.18 -0.07 0.00 -1.58 0.00 0.00 42.46 37.65 2kkx s ILE 188 CO 0.14 -0.38 1.13 -0.54 -1.23 0.00 0.00 174.94 174.06 2kkx s LYS 189 N -4.05 3.64 -0.17 2.79 1.02 -0.48 -4.77 119.74 117.74 2kkx s LYS 189 Ca 0.66 1.64 -0.01 0.00 0.02 0.00 0.00 55.97 58.28 2kkx s LYS 189 Cb -0.20 -2.23 -0.10 0.00 -0.52 0.00 0.00 37.83 34.79 2kkx s LYS 189 CO 0.40 -0.62 -0.16 0.41 -0.92 0.00 0.00 175.35 174.46 2kkx n GLY 190 N 0.25 -0.24 0.00 -3.33 0.00 -1.26 -5.05 105.19 95.55 2kkx n GLY 190 Ca 0.09 -0.10 0.00 0.00 0.00 0.00 0.00 46.02 46.01 2kkx n GLY 190 CO 0.00 0.00 0.00 0.70 0.00 0.00 0.00 173.32 174.02