#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1lm0 s ASN 33 N 0.00 6.88 0.09 4.04 0.01 -1.26 -4.93 114.94 119.78 1lm0 s ASN 33 Ca 0.00 1.05 0.00 0.00 -0.71 0.00 0.00 52.86 53.20 1lm0 s ASN 33 Cb 0.00 -2.33 0.00 0.00 0.41 0.00 0.00 41.25 39.33 1lm0 s ASN 33 CO 0.00 0.10 0.00 -0.11 -1.51 0.00 0.00 177.10 175.58 1lm0 n LEU 34 N 2.88 -0.31 -3.65 0.60 0.00 -1.26 -5.13 117.00 110.13 1lm0 n LEU 34 Ca -0.08 0.17 -0.12 0.00 0.00 0.00 0.00 56.01 55.98 1lm0 n LEU 34 Cb 0.51 0.42 -0.07 0.00 0.00 0.00 0.00 43.42 44.28 1lm0 n LEU 34 CO 0.43 -0.51 0.35 0.21 0.00 0.00 0.00 177.39 177.86 1lm0 s ASN 35 N -4.34 -0.76 0.05 1.96 2.47 -1.26 -4.87 114.94 108.19 1lm0 s ASN 35 Ca 0.00 1.38 -0.11 0.00 0.42 0.00 0.00 52.86 54.55 1lm0 s ASN 35 Cb 0.00 1.35 0.01 0.00 -1.45 0.00 0.00 41.25 41.16 1lm0 s ASN 35 CO 0.00 -0.23 0.24 -1.48 -3.72 0.00 0.00 177.10 171.90 1lm0 s LEU 36 N 0.75 1.18 -0.29 3.21 0.05 -1.26 -4.96 118.68 117.36 1lm0 s LEU 36 Ca -0.03 -0.36 -0.24 0.00 0.05 0.00 0.00 54.13 53.55 1lm0 s LEU 36 Cb -0.05 1.13 -0.00 0.00 -2.05 0.00 0.00 46.19 45.22 1lm0 s LEU 36 CO -0.05 -0.62 0.80 -0.36 -0.55 0.00 0.00 176.35 175.57 1lm0 s PHE 37 N -2.83 3.22 0.14 3.48 0.08 -1.26 -0.71 117.98 120.11 1lm0 s PHE 37 Ca -0.03 0.88 0.10 0.00 0.12 0.00 0.00 56.93 58.00 1lm0 s PHE 37 Cb 0.00 -3.19 -0.04 0.00 -0.57 0.00 0.00 43.02 39.22 1lm0 s PHE 37 CO -0.05 -0.54 -0.18 -0.47 -0.10 0.00 0.00 175.22 173.88 1lm0 s TYR 38 N 2.95 2.49 -0.01 0.36 5.04 0.78 -4.94 117.35 124.03 1lm0 s TYR 38 Ca 0.33 -0.28 -0.18 0.00 -2.44 0.00 0.00 57.07 54.49 1lm0 s TYR 38 Cb -0.14 -1.29 -0.06 0.00 0.35 0.00 0.00 41.96 40.82 1lm0 s TYR 38 CO 0.12 0.43 0.52 0.99 -1.34 0.00 0.00 175.55 176.27 1lm0 s THR 39 N -1.34 4.95 0.09 4.34 2.01 -1.26 -0.70 115.64 123.73 1lm0 s THR 39 Ca 0.19 1.09 -0.21 0.00 0.31 0.00 0.00 61.69 63.08 1lm0 s THR 39 Cb -0.10 -3.85 -0.10 0.00 0.01 0.00 0.00 72.50 68.46 1lm0 s THR 39 CO 0.11 0.47 1.68 1.55 -0.69 0.00 0.00 174.62 177.74 1lm0 h PRO 40 N 5.35 0.21 -0.86 4.92 0.13 -1.88 -2.74 132.00 137.14 1lm0 h PRO 40 Ca -0.47 -0.03 0.16 0.00 -0.87 0.00 0.00 66.00 64.79 1lm0 h PRO 40 Cb 1.20 -0.04 -0.06 0.00 0.13 0.00 0.00 31.00 32.23 1lm0 h PRO 40 CO 0.67 0.24 0.56 0.66 -0.23 0.00 0.00 178.00 179.90 1lm0 h SER 41 N 0.13 0.54 0.31 1.44 4.64 -1.86 -0.43 113.55 118.33 1lm0 h SER 41 Ca 0.05 0.04 0.00 0.00 -0.47 0.00 0.00 61.79 61.41 1lm0 h SER 41 Cb 0.09 -0.07 -0.03 0.00 -0.31 0.00 0.00 62.40 62.08 1lm0 h SER 41 CO -0.01 0.27 -0.41 -0.08 -0.87 0.00 0.00 176.83 175.73 1lm0 h GLU 42 N 0.57 -0.75 0.00 4.77 4.57 -1.81 -2.90 114.58 119.04 1lm0 h GLU 42 Ca 0.43 0.05 0.00 0.00 -1.18 0.00 0.00 59.36 58.66 1lm0 h GLU 42 Cb 0.83 0.17 0.00 0.00 -0.16 0.00 0.00 28.75 29.59 1lm0 h GLU 42 CO -0.18 -0.50 0.00 0.44 -1.18 0.00 0.00 179.01 177.59 1lm0 n ILE 43 N -5.49 0.00 0.03 2.32 -5.35 -0.18 -1.27 119.36 109.42 1lm0 n ILE 43 Ca -0.09 0.00 -0.05 0.00 -0.27 0.00 0.00 62.75 62.33 1lm0 n ILE 43 Cb 0.39 -0.67 -0.11 0.00 -1.74 0.00 0.00 39.64 37.52 1lm0 n ILE 43 CO 0.00 0.00 0.00 0.58 -1.76 0.00 0.00 176.55 175.37 1lm0 h VAL 44 N 0.00 1.08 -3.13 7.28 2.07 -1.33 -1.53 116.25 120.68 1lm0 h VAL 44 Ca 0.00 -2.77 -0.61 0.00 0.82 0.00 0.00 66.70 64.14 1lm0 h VAL 44 Cb 0.00 2.50 -0.40 0.00 -1.52 0.00 0.00 31.29 31.87 1lm0 h VAL 44 CO 0.00 0.61 -0.73 0.20 0.02 0.00 0.00 177.57 177.67 1lm0 s ASN 45 N -6.29 3.91 -0.48 0.57 0.01 -0.40 -4.61 114.94 107.66 1lm0 s ASN 45 Ca -0.01 -2.35 -0.02 0.00 -0.71 0.00 0.00 52.86 49.76 1lm0 s ASN 45 Cb 0.09 -1.10 0.00 0.00 0.41 0.00 0.00 41.25 40.65 1lm0 s ASN 45 CO 0.81 -0.31 0.30 0.61 -1.51 0.00 0.00 177.10 177.00 1lm0 n GLY 46 N 3.92 0.38 0.00 0.66 0.00 -1.26 -4.98 105.19 103.91 1lm0 n GLY 46 Ca 0.05 -0.42 0.00 0.00 0.00 0.00 0.00 46.02 45.65 1lm0 n GLY 46 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 1lm0 n LYS 47 N -1.91 0.00 -0.18 1.61 4.01 -1.26 -4.52 118.16 115.91 1lm0 n LYS 47 Ca -0.02 0.00 -0.04 0.00 -0.51 0.00 0.00 58.31 57.75 1lm0 n LYS 47 Cb 0.53 0.00 -0.03 0.00 -0.51 0.00 0.00 35.03 35.02 1lm0 n LYS 47 CO 0.00 0.00 0.00 2.41 -1.11 0.00 0.00 177.40 178.70 1lm0 n THR 48 N 0.00 -0.28 -0.28 -0.18 -1.04 -1.23 -0.02 114.28 111.24 1lm0 n THR 48 Ca 0.00 1.07 0.07 0.00 -2.04 0.00 0.00 64.05 63.15 1lm0 n THR 48 Cb 0.00 -1.36 0.18 0.00 -1.82 0.00 0.00 70.33 67.33 1lm0 n THR 48 CO 0.00 0.00 0.00 -0.78 -0.64 0.00 0.00 175.07 173.65 1lm0 h ASP 49 N 0.00 -0.46 0.53 8.00 1.82 -1.53 -0.68 116.42 124.11 1lm0 h ASP 49 Ca 0.10 0.22 -0.11 0.00 -0.39 0.00 0.00 57.03 56.85 1lm0 h ASP 49 Cb 0.21 0.41 -0.02 0.00 0.68 0.00 0.00 39.33 40.61 1lm0 h ASP 49 CO -0.43 -0.23 -1.56 0.41 -1.61 0.00 0.00 179.24 175.82 1lm0 n THR 50 N -5.41 0.81 -2.76 2.25 -1.04 0.24 -4.61 114.28 103.76 1lm0 n THR 50 Ca 0.15 -0.63 -0.14 0.00 -2.04 0.00 0.00 64.05 61.39 1lm0 n THR 50 Cb 0.53 -0.44 0.02 0.00 -1.82 0.00 0.00 70.33 68.62 1lm0 n THR 50 CO 0.00 0.00 0.00 0.61 -0.64 0.00 0.00 175.07 175.04 1lm0 n GLY 51 N 1.36 -0.04 0.14 3.41 0.00 0.97 -4.95 105.19 106.08 1lm0 n GLY 51 Ca -0.09 -0.22 -0.23 0.00 0.00 0.00 0.00 46.02 45.48 1lm0 n GLY 51 CO 0.00 0.00 0.00 -0.39 0.00 0.00 0.00 173.32 172.93 1lm0 h VAL 52 N -0.92 1.17 0.00 1.61 -1.51 -1.85 -3.43 116.25 111.32 1lm0 h VAL 52 Ca -0.32 -2.66 0.00 0.00 -1.23 0.00 0.00 66.70 62.48 1lm0 h VAL 52 Cb 1.22 2.93 0.00 0.00 -2.13 0.00 0.00 31.29 33.31 1lm0 h VAL 52 CO 0.35 0.83 -0.49 0.29 -1.23 0.00 0.00 177.57 177.31 1lm0 n LYS 53 N -3.65 0.26 -2.82 5.19 5.02 -1.26 -4.97 118.16 115.93 1lm0 n LYS 53 Ca -0.19 0.10 -0.38 0.00 -2.02 0.00 0.00 58.31 55.82 1lm0 n LYS 53 Cb 1.09 -0.92 -0.06 0.00 -0.02 0.00 0.00 35.03 35.12 1lm0 n LYS 53 CO 0.00 0.00 0.00 -1.25 -0.52 0.00 0.00 177.40 175.63 1lm0 s PRO 54 N -2.15 4.66 0.32 1.97 0.04 -1.26 -5.08 135.00 133.50 1lm0 s PRO 54 Ca -0.14 1.34 -0.07 0.00 0.04 0.00 0.00 61.00 62.16 1lm0 s PRO 54 Cb 0.02 -3.05 -0.06 0.00 0.04 0.00 0.00 34.50 31.46 1lm0 s PRO 54 CO 0.21 0.42 0.61 -1.21 0.04 0.00 0.00 177.00 177.07 1lm0 s GLU 55 N -1.60 3.68 0.32 4.56 2.02 -1.26 -4.46 118.70 121.96 1lm0 s GLU 55 Ca 0.44 0.15 -0.28 0.00 0.02 0.00 0.00 54.97 55.30 1lm0 s GLU 55 Cb -0.22 -2.58 -0.10 0.00 0.10 0.00 0.00 34.13 31.34 1lm0 s GLU 55 CO 0.27 0.15 1.17 0.00 0.02 0.00 0.00 175.26 176.87 1lm0 s ALA 56 N -2.14 3.39 0.00 5.21 0.00 -1.26 -3.95 121.76 123.01 1lm0 s ALA 56 Ca 0.46 1.01 0.00 0.00 0.00 0.00 0.00 51.96 53.43 1lm0 s ALA 56 Cb -0.11 -3.38 0.00 0.00 0.00 0.00 0.00 23.12 19.64 1lm0 s ALA 56 CO 0.30 -0.36 0.00 0.41 0.00 0.00 0.00 175.76 176.11 1lm0 n GLY 57 N 0.97 1.23 3.61 0.00 0.00 -1.02 -4.83 105.19 105.15 1lm0 n GLY 57 Ca 0.00 0.00 -0.27 0.00 0.00 0.00 0.00 46.02 45.75 1lm0 n GLY 57 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1lm0 s GLN 58 N -0.23 2.22 -0.10 1.61 -0.21 -1.25 -4.81 119.66 116.89 1lm0 s GLN 58 Ca 0.00 -1.19 -0.25 0.00 0.02 0.00 0.00 55.36 53.94 1lm0 s GLN 58 Cb 0.00 -2.25 -0.03 0.00 1.00 0.00 0.00 33.01 31.73 1lm0 s GLN 58 CO 0.00 0.45 0.79 1.03 -2.12 0.00 0.00 175.29 175.44 1lm0 s ARG 59 N -2.86 4.40 0.32 2.91 1.81 -1.26 -0.77 118.95 123.50 1lm0 s ARG 59 Ca 0.26 1.01 0.01 0.00 -1.72 0.00 0.00 55.73 55.28 1lm0 s ARG 59 Cb -0.09 -3.50 -0.01 0.00 -0.45 0.00 0.00 34.95 30.90 1lm0 s ARG 59 CO 0.17 -0.11 0.37 0.96 -0.68 0.00 0.00 175.30 176.01 1lm0 s ILE 60 N 1.36 0.00 -0.14 1.52 -4.36 -1.09 -4.74 121.20 113.76 1lm0 s ILE 60 Ca 0.40 -1.77 0.01 0.00 -0.26 0.00 0.00 60.65 59.03 1lm0 s ILE 60 Cb -0.18 -2.56 0.02 0.00 1.25 0.00 0.00 42.46 40.99 1lm0 s ILE 60 CO 0.17 0.00 -0.17 -0.13 0.24 0.00 0.00 174.94 175.05 1lm0 s ARG 61 N -3.32 2.58 -0.02 0.37 0.52 0.12 -2.65 118.95 116.54 1lm0 s ARG 61 Ca 0.35 -0.68 -0.22 0.00 -0.52 0.00 0.00 55.73 54.66 1lm0 s ARG 61 Cb 0.01 -2.21 -0.05 0.00 0.52 0.00 0.00 34.95 33.22 1lm0 s ARG 61 CO 0.22 -0.13 0.64 0.54 0.02 0.00 0.00 175.30 176.59 1lm0 s VAL 62 N 1.15 4.94 -0.07 3.52 0.11 0.25 -0.15 120.40 130.15 1lm0 s VAL 62 Ca -0.01 1.34 -0.01 0.00 -2.93 0.00 0.00 61.98 60.37 1lm0 s VAL 62 Cb -0.14 -3.98 0.03 0.00 -1.53 0.00 0.00 36.38 30.75 1lm0 s VAL 62 CO -0.07 0.35 0.00 -0.83 -3.33 0.00 0.00 175.10 171.23 1lm0 s GLY 63 N 0.20 0.45 0.00 6.54 0.00 0.13 -0.45 107.32 114.19 1lm0 s GLY 63 Ca 0.34 -0.10 0.00 0.00 0.00 0.00 0.00 44.72 44.96 1lm0 s GLY 63 CO 0.18 1.11 0.00 0.61 0.00 0.00 0.00 173.10 175.00 1lm0 n GLY 64 N 5.09 1.12 3.64 0.20 0.00 -1.09 -4.15 105.19 109.99 1lm0 n GLY 64 Ca -0.08 -0.79 -0.34 0.00 0.00 0.00 0.00 46.02 44.81 1lm0 n GLY 64 CO 0.00 0.00 0.00 -3.16 0.00 0.00 0.00 173.32 170.16 1lm0 s MET 65 N -0.89 3.89 0.05 1.61 0.23 -0.91 -2.20 119.30 121.08 1lm0 s MET 65 Ca 0.00 -0.35 -0.30 0.00 -1.03 0.00 0.00 55.69 54.00 1lm0 s MET 65 Cb 0.00 -3.17 -0.05 0.00 -1.53 0.00 0.00 34.83 30.08 1lm0 s MET 65 CO 0.00 0.31 1.11 0.08 -2.03 0.00 0.00 175.02 174.50 1lm0 s VAL 66 N 0.25 4.29 0.00 5.16 1.01 0.29 -1.09 120.40 130.32 1lm0 s VAL 66 Ca 0.03 1.68 0.00 0.00 0.00 0.00 0.00 61.98 63.69 1lm0 s VAL 66 Cb -0.12 -4.08 0.00 0.00 0.00 0.00 0.00 36.38 32.18 1lm0 s VAL 66 CO 0.01 0.15 0.23 0.41 0.00 0.00 0.00 175.10 175.89 1lm0 n THR 67 N 3.74 0.00 0.00 3.92 -1.04 -1.24 -2.09 114.28 117.58 1lm0 n THR 67 Ca 0.07 0.73 0.00 0.00 -2.04 0.00 0.00 64.05 62.81 1lm0 n THR 67 Cb 0.48 -1.46 0.00 0.00 -1.82 0.00 0.00 70.33 67.53 1lm0 n THR 67 CO 0.00 0.00 0.00 0.55 -0.64 0.00 0.00 175.07 174.98 1lm0 n VAL 68 N -0.35 0.00 -2.64 12.58 3.14 -1.26 -3.80 118.33 126.00 1lm0 n VAL 68 Ca 0.00 0.00 -0.01 0.00 -2.96 0.00 0.00 64.34 61.37 1lm0 n VAL 68 Cb 0.00 0.00 0.07 0.00 -1.06 0.00 0.00 33.84 32.85 1lm0 n VAL 68 CO 0.00 0.00 0.00 0.61 -6.46 0.00 0.00 176.83 170.98 1lm0 n GLY 69 N 0.00 1.72 0.10 7.55 0.00 -1.26 -4.67 105.19 108.63 1lm0 n GLY 69 Ca 0.00 -0.50 0.11 0.00 0.00 0.00 0.00 46.02 45.63 1lm0 n GLY 69 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 1lm0 n SER 70 N -0.92 0.94 -4.71 1.61 7.64 -1.26 -4.89 113.62 112.03 1lm0 n SER 70 Ca -0.09 -0.76 -0.42 0.00 1.01 0.00 0.00 58.87 58.61 1lm0 n SER 70 Cb 0.85 0.52 -0.03 0.00 -1.01 0.00 0.00 64.21 64.55 1lm0 n SER 70 CO 0.00 0.00 0.00 -0.32 -3.01 0.00 0.00 175.04 171.71 1lm0 s MET 71 N -2.86 4.23 0.01 1.43 1.75 -1.26 -3.69 119.30 118.90 1lm0 s MET 71 Ca 0.13 2.29 0.05 0.00 -1.25 0.00 0.00 55.69 56.91 1lm0 s MET 71 Cb 0.17 -3.27 -0.02 0.00 2.84 0.00 0.00 34.83 34.56 1lm0 s MET 71 CO 0.72 -0.60 -0.17 0.14 -0.65 0.00 0.00 175.02 174.46 1lm0 s VAL 72 N 1.46 1.32 -0.04 10.11 -7.23 -0.04 -5.01 120.40 120.98 1lm0 s VAL 72 Ca 0.70 -0.83 0.03 0.00 -1.81 0.00 0.00 61.98 60.07 1lm0 s VAL 72 Cb -0.41 -1.12 0.00 0.00 0.56 0.00 0.00 36.38 35.41 1lm0 s VAL 72 CO 0.31 0.28 -0.13 0.00 -0.31 0.00 0.00 175.10 175.24 1lm0 s ARG 73 N -0.64 1.43 0.43 4.82 1.04 -1.26 -0.90 118.95 123.87 1lm0 s ARG 73 Ca 0.06 -0.47 -0.16 0.00 -1.04 0.00 0.00 55.73 54.11 1lm0 s ARG 73 Cb -0.07 -1.27 -0.09 0.00 -2.04 0.00 0.00 34.95 31.48 1lm0 s ARG 73 CO 0.00 0.17 0.89 -0.51 -0.04 0.00 0.00 175.30 175.81 1lm0 s ASP 74 N 0.15 6.72 0.00 -2.89 1.01 0.13 -4.94 116.67 116.85 1lm0 s ASP 74 Ca -0.04 1.47 0.11 0.00 0.71 0.00 0.00 52.55 54.79 1lm0 s ASP 74 Cb -0.11 -2.46 0.64 0.00 1.01 0.00 0.00 42.92 42.01 1lm0 s ASP 74 CO 0.02 -0.42 1.10 -0.81 0.21 0.00 0.00 175.17 175.27 1lm0 n PRO 75 N -1.03 0.55 0.06 8.23 -0.04 -1.26 -1.39 135.00 140.12 1lm0 n PRO 75 Ca 0.05 0.00 -0.05 0.00 -0.04 0.00 0.00 63.50 63.46 1lm0 n PRO 75 Cb 0.54 -1.31 0.13 0.00 -0.04 0.00 0.00 33.50 32.82 1lm0 n PRO 75 CO 0.00 0.00 0.00 -0.91 -0.04 0.00 0.00 175.50 174.55 1lm0 h ASN 76 N 0.00 0.36 0.00 3.54 2.35 -1.92 -3.48 115.58 116.44 1lm0 h ASN 76 Ca 0.00 -0.19 0.00 0.00 -0.55 0.00 0.00 56.30 55.56 1lm0 h ASN 76 Cb 0.00 -0.10 0.00 0.00 0.05 0.00 0.00 38.32 38.27 1lm0 h ASN 76 CO 0.00 0.82 0.00 -1.20 -1.65 0.00 0.00 177.43 175.40 1lm0 n SER 77 N -3.94 -3.76 -0.11 5.81 7.64 -0.49 -4.85 113.62 113.93 1lm0 n SER 77 Ca -0.02 0.00 0.05 0.00 1.01 0.00 0.00 58.87 59.91 1lm0 n SER 77 Cb 0.57 -1.42 0.07 0.00 -1.01 0.00 0.00 64.21 62.42 1lm0 n SER 77 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 1lm0 n LEU 78 N 0.00 1.75 -3.71 -3.43 -0.00 -1.26 -4.28 117.00 106.07 1lm0 n LEU 78 Ca 0.00 -2.28 -0.15 0.00 -0.00 0.00 0.00 56.01 53.59 1lm0 n LEU 78 Cb 0.15 -0.22 -0.15 0.00 -0.00 0.00 0.00 43.42 43.20 1lm0 n LEU 78 CO 0.00 0.54 -0.22 -1.00 -0.00 0.00 0.00 177.39 176.71 1lm0 s HIS 79 N -1.76 -0.19 -0.05 1.47 3.76 -1.26 -2.16 115.29 115.10 1lm0 s HIS 79 Ca 0.17 0.57 -0.05 0.00 -0.15 0.00 0.00 55.06 55.59 1lm0 s HIS 79 Cb 0.14 -0.14 0.01 0.00 1.11 0.00 0.00 32.58 33.71 1lm0 s HIS 79 CO 0.02 -0.22 0.15 0.14 -0.85 0.00 0.00 174.74 173.97 1lm0 s VAL 80 N 1.64 0.00 0.03 -0.90 -7.23 0.23 -0.69 120.40 113.48 1lm0 s VAL 80 Ca -0.04 -0.01 -0.01 0.00 -1.81 0.00 0.00 61.98 60.11 1lm0 s VAL 80 Cb -0.12 -0.22 -0.03 0.00 0.56 0.00 0.00 36.38 36.58 1lm0 s VAL 80 CO -0.06 -0.01 -0.02 0.00 -0.31 0.00 0.00 175.10 174.70 1lm0 s GLN 81 N 0.05 0.44 -0.08 4.82 -2.07 -0.08 -0.28 119.66 122.46 1lm0 s GLN 81 Ca -0.00 -0.83 -0.19 0.00 -1.82 0.00 0.00 55.36 52.52 1lm0 s GLN 81 Cb -0.01 0.15 0.04 0.00 -1.09 0.00 0.00 33.01 32.11 1lm0 s GLN 81 CO 0.00 -0.08 0.46 -0.59 -1.32 0.00 0.00 175.29 173.76 1lm0 s PHE 82 N -2.40 -0.42 -0.20 9.60 -0.71 -0.11 -0.86 117.98 122.89 1lm0 s PHE 82 Ca -0.07 0.84 -0.16 0.00 -1.04 0.00 0.00 56.93 56.50 1lm0 s PHE 82 Cb -0.03 0.20 -0.04 0.00 -1.21 0.00 0.00 43.02 41.94 1lm0 s PHE 82 CO -0.04 -0.39 0.40 0.00 -1.34 0.00 0.00 175.22 173.85 1lm0 s ALA 83 N -0.70 3.55 -0.14 1.99 0.00 -1.24 -0.56 121.76 124.66 1lm0 s ALA 83 Ca -0.08 -0.51 -0.04 0.00 0.00 0.00 0.00 51.96 51.33 1lm0 s ALA 83 Cb -0.03 -2.63 -0.03 0.00 0.00 0.00 0.00 23.12 20.43 1lm0 s ALA 83 CO 0.04 -0.27 0.01 0.08 0.00 0.00 0.00 175.76 175.62 1lm0 s VAL 84 N 1.25 4.31 0.45 0.00 1.01 0.07 -3.67 120.40 123.83 1lm0 s VAL 84 Ca 0.19 -0.22 0.02 0.00 0.00 0.00 0.00 61.98 61.97 1lm0 s VAL 84 Cb -0.15 -2.89 0.02 0.00 0.00 0.00 0.00 36.38 33.36 1lm0 s VAL 84 CO 0.08 0.51 0.15 0.00 0.00 0.00 0.00 175.10 175.85 1lm0 n HIS 85 N 3.14 0.26 -4.47 5.22 1.44 -0.25 -0.72 115.22 119.84 1lm0 n HIS 85 Ca -0.17 -2.08 -0.23 0.00 -2.01 0.00 0.00 57.72 53.22 1lm0 n HIS 85 Cb 0.53 -0.33 -0.10 0.00 0.12 0.00 0.00 29.99 30.21 1lm0 n HIS 85 CO 0.00 0.00 0.00 0.34 -2.81 0.00 0.00 176.34 173.87 1lm0 s ASP 86 N -3.56 2.47 0.28 4.39 2.15 -1.20 -2.14 116.67 119.06 1lm0 s ASP 86 Ca 0.12 -1.47 0.02 0.00 0.43 0.00 0.00 52.55 51.64 1lm0 s ASP 86 Cb -0.01 0.12 0.67 0.00 -0.30 0.00 0.00 42.92 43.41 1lm0 s ASP 86 CO 0.07 -0.72 1.68 0.28 -0.17 0.00 0.00 175.17 176.31 1lm0 h SER 87 N 2.01 0.16 0.00 -0.34 0.02 -1.99 0.46 113.55 113.88 1lm0 h SER 87 Ca -0.39 0.17 0.00 0.00 -0.84 0.00 0.00 61.79 60.73 1lm0 h SER 87 Cb 1.25 0.19 0.00 0.00 0.14 0.00 0.00 62.40 63.99 1lm0 h SER 87 CO 0.66 -0.06 0.00 0.18 -1.14 0.00 0.00 176.83 176.46 1lm0 n LEU 88 N -5.13 0.01 0.00 5.07 4.77 -1.26 -4.89 117.00 115.58 1lm0 n LEU 88 Ca 0.20 -0.01 0.00 0.00 -0.03 0.00 0.00 56.01 56.18 1lm0 n LEU 88 Cb 0.63 -0.01 0.00 0.00 -2.33 0.00 0.00 43.42 41.72 1lm0 n LEU 88 CO 0.10 0.00 0.00 0.61 -1.33 0.00 0.00 177.39 176.78 1lm0 n GLY 89 N 0.22 1.48 3.72 -0.72 0.00 0.15 -4.93 105.19 105.11 1lm0 n GLY 89 Ca 0.00 0.00 -0.62 0.00 0.00 0.00 0.00 46.02 45.40 1lm0 n GLY 89 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1lm0 n GLY 90 N 0.00 0.55 3.51 -0.02 0.00 -1.26 -4.12 105.19 103.85 1lm0 n GLY 90 Ca 0.00 0.97 -0.29 0.00 0.00 0.00 0.00 46.02 46.70 1lm0 n GLY 90 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 1lm0 s GLU 91 N 3.41 1.84 0.11 1.61 -1.05 -1.26 -2.86 118.70 120.51 1lm0 s GLU 91 Ca 1.02 -1.18 0.06 0.00 -0.15 0.00 0.00 54.97 54.73 1lm0 s GLU 91 Cb -1.26 -2.14 -0.04 0.00 -0.44 0.00 0.00 34.13 30.26 1lm0 s GLU 91 CO 0.73 0.48 -0.16 0.42 0.95 0.00 0.00 175.26 177.68 1lm0 s ILE 92 N -1.22 1.40 -0.26 1.83 -1.09 0.10 -4.86 121.20 117.10 1lm0 s ILE 92 Ca 0.19 -1.62 -0.10 0.00 -2.23 0.00 0.00 60.65 56.88 1lm0 s ILE 92 Cb -0.10 -1.47 -0.05 0.00 -1.58 0.00 0.00 42.46 39.26 1lm0 s ILE 92 CO 0.11 -0.31 0.17 -0.76 -1.23 0.00 0.00 174.94 172.92 1lm0 s LEU 93 N -2.23 4.00 -0.14 2.97 1.43 -1.26 -0.75 118.68 122.70 1lm0 s LEU 93 Ca 0.07 0.01 -0.04 0.00 -1.03 0.00 0.00 54.13 53.14 1lm0 s LEU 93 Cb -0.07 -2.10 -0.03 0.00 0.03 0.00 0.00 46.19 44.02 1lm0 s LEU 93 CO 0.03 -0.01 -0.00 -0.69 0.23 0.00 0.00 176.35 175.91 1lm0 s VAL 94 N 1.50 4.24 0.08 -1.59 1.01 0.28 -3.29 120.40 122.63 1lm0 s VAL 94 Ca 0.07 -0.25 0.04 0.00 0.00 0.00 0.00 61.98 61.84 1lm0 s VAL 94 Cb -0.15 -2.85 -0.04 0.00 0.00 0.00 0.00 36.38 33.34 1lm0 s VAL 94 CO 0.08 0.52 0.03 0.42 0.00 0.00 0.00 175.10 176.15 1lm0 s THR 95 N -0.06 4.22 -0.11 3.92 -4.23 0.17 -0.94 115.64 118.62 1lm0 s THR 95 Ca 0.03 -0.87 -0.05 0.00 -1.18 0.00 0.00 61.69 59.62 1lm0 s THR 95 Cb -0.13 -3.01 0.05 0.00 1.34 0.00 0.00 72.50 70.76 1lm0 s THR 95 CO 0.02 0.15 0.25 -0.47 -0.54 0.00 0.00 174.62 174.03 1lm0 s TYR 96 N -1.32 -0.36 -0.51 3.99 6.14 0.62 -1.80 117.35 124.11 1lm0 s TYR 96 Ca 0.26 0.85 0.03 0.00 0.64 0.00 0.00 57.07 58.85 1lm0 s TYR 96 Cb -0.12 0.02 0.42 0.00 0.42 0.00 0.00 41.96 42.70 1lm0 s TYR 96 CO 0.19 -0.27 1.41 -0.40 0.64 0.00 0.00 175.55 177.12 1lm0 n ASP 97 N 4.58 5.65 -3.14 4.32 5.75 -1.26 -0.60 116.55 131.84 1lm0 n ASP 97 Ca -0.19 -3.76 -0.04 0.00 -0.01 0.00 0.00 54.79 50.79 1lm0 n ASP 97 Cb 0.52 -0.61 0.02 0.00 -1.03 0.00 0.00 41.12 40.02 1lm0 n ASP 97 CO 0.00 0.00 0.00 -0.67 -0.11 0.00 0.00 177.20 176.42 1lm0 n ASP 98 N -0.59 -1.81 -4.72 -1.12 -0.08 -0.92 -4.76 116.55 102.54 1lm0 n ASP 98 Ca 0.46 -2.03 -0.42 0.00 -1.51 0.00 0.00 54.79 51.29 1lm0 n ASP 98 Cb 0.65 2.97 -0.03 0.00 2.34 0.00 0.00 41.12 47.04 1lm0 n ASP 98 CO 0.00 0.00 0.00 -0.76 0.12 0.00 0.00 177.20 176.56 1lm0 s LEU 99 N 0.00 4.38 0.46 -2.67 1.02 -1.26 -4.39 118.68 116.23 1lm0 s LEU 99 Ca 0.21 2.44 -0.12 0.00 0.02 0.00 0.00 54.13 56.68 1lm0 s LEU 99 Cb -0.03 -3.60 -0.07 0.00 0.02 0.00 0.00 46.19 42.52 1lm0 s LEU 99 CO 0.07 -0.67 0.87 -0.76 0.02 0.00 0.00 176.35 175.87 1lm0 s LEU 100 N 0.72 3.70 -0.24 1.79 1.43 -1.26 -5.01 118.68 119.81 1lm0 s LEU 100 Ca 0.64 1.30 -0.29 0.00 -1.03 0.00 0.00 54.13 54.75 1lm0 s LEU 100 Cb -0.39 -4.22 -0.03 0.00 0.03 0.00 0.00 46.19 41.58 1lm0 s LEU 100 CO 0.33 -0.51 1.82 -2.16 0.23 0.00 0.00 176.35 176.06 1lm0 s PRO 101 N -4.07 3.52 -1.61 1.29 0.04 -1.26 -3.38 135.00 129.54 1lm0 s PRO 101 Ca 0.54 1.71 -0.05 0.00 0.04 0.00 0.00 61.00 63.23 1lm0 s PRO 101 Cb -0.10 -4.17 0.05 0.00 0.04 0.00 0.00 34.50 30.32 1lm0 s PRO 101 CO 0.34 -1.63 0.14 -0.25 0.04 0.00 0.00 177.00 175.63 1lm0 n ASP 102 N 9.67 0.31 -0.45 6.66 8.00 -1.26 -0.89 116.55 138.60 1lm0 n ASP 102 Ca 0.22 -1.26 -0.03 0.00 0.71 0.00 0.00 54.79 54.44 1lm0 n ASP 102 Cb 0.45 -1.57 -0.01 0.00 -0.02 0.00 0.00 41.12 39.97 1lm0 n ASP 102 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 1lm0 n LEU 103 N -4.42 0.05 -2.06 0.64 -0.00 -1.22 -2.31 117.00 107.68 1lm0 n LEU 103 Ca -0.22 0.08 0.00 0.00 -0.00 0.00 0.00 56.01 55.87 1lm0 n LEU 103 Cb 0.63 -1.43 0.00 0.00 -0.00 0.00 0.00 43.42 42.62 1lm0 n LEU 103 CO 0.87 -0.45 -0.29 0.49 -0.00 0.00 0.00 177.39 178.01 1lm0 n PHE 104 N -1.13 -2.90 -2.26 1.47 3.72 -0.07 -4.79 117.46 111.49 1lm0 n PHE 104 Ca -0.03 1.74 -0.40 0.00 -0.05 0.00 0.00 57.45 58.71 1lm0 n PHE 104 Cb 0.25 -2.54 -0.03 0.00 -0.94 0.00 0.00 39.48 36.22 1lm0 n PHE 104 CO 0.00 0.00 0.00 1.03 -0.05 0.00 0.00 176.76 177.74 1lm0 s ARG 105 N -0.33 2.91 0.69 -1.08 1.81 -0.98 -4.85 118.95 117.11 1lm0 s ARG 105 Ca 0.00 0.29 -0.13 0.00 -1.72 0.00 0.00 55.73 54.17 1lm0 s ARG 105 Cb 0.00 -4.28 0.01 0.00 -0.45 0.00 0.00 34.95 30.23 1lm0 s ARG 105 CO 0.00 -2.43 1.08 -1.21 -0.68 0.00 0.00 175.30 172.06 1lm0 s GLU 106 N 6.40 2.78 0.00 3.54 2.02 -1.26 -4.11 118.70 128.07 1lm0 s GLU 106 Ca 0.54 1.18 0.00 0.00 0.02 0.00 0.00 54.97 56.72 1lm0 s GLU 106 Cb -0.11 -1.96 0.00 0.00 0.10 0.00 0.00 34.13 32.16 1lm0 s GLU 106 CO 0.19 -1.24 0.00 0.41 0.02 0.00 0.00 175.26 174.65 1lm0 n GLY 107 N -1.16 1.03 3.15 -1.39 0.00 -0.89 -4.75 105.19 101.18 1lm0 n GLY 107 Ca 0.09 -0.36 -0.10 0.00 0.00 0.00 0.00 46.02 45.65 1lm0 n GLY 107 CO 0.00 0.00 0.00 -0.86 0.00 0.00 0.00 173.32 172.46 1lm0 s GLN 108 N -2.48 0.83 -0.19 1.61 -2.07 -1.24 -4.97 119.66 111.16 1lm0 s GLN 108 Ca 0.00 -1.36 -0.08 0.00 -1.82 0.00 0.00 55.36 52.10 1lm0 s GLN 108 Cb 0.00 0.05 -0.04 0.00 -1.09 0.00 0.00 33.01 31.92 1lm0 s GLN 108 CO 0.00 -0.13 0.09 0.20 -1.32 0.00 0.00 175.29 174.12 1lm0 s GLY 109 N -3.03 1.96 0.07 2.60 0.00 -1.26 -0.55 107.32 107.11 1lm0 s GLY 109 Ca 0.16 -0.73 -0.02 0.00 0.00 0.00 0.00 44.72 44.13 1lm0 s GLY 109 CO -0.03 0.10 0.01 -0.26 0.00 0.00 0.00 173.10 172.91 1lm0 s ILE 110 N 0.39 0.19 -0.02 0.90 -5.25 -0.93 -3.94 121.20 112.53 1lm0 s ILE 110 Ca 0.05 -1.78 0.05 0.00 -0.99 0.00 0.00 60.65 57.97 1lm0 s ILE 110 Cb -0.12 -1.62 -0.03 0.00 2.95 0.00 0.00 42.46 43.64 1lm0 s ILE 110 CO -0.01 -0.85 -0.15 0.68 -1.79 0.00 0.00 174.94 172.82 1lm0 s VAL 111 N -3.94 3.03 -0.16 8.37 -7.23 -0.65 -2.69 120.40 117.13 1lm0 s VAL 111 Ca 0.11 -0.85 -0.00 0.00 -1.81 0.00 0.00 61.98 59.43 1lm0 s VAL 111 Cb 0.08 -2.22 0.03 0.00 0.56 0.00 0.00 36.38 34.83 1lm0 s VAL 111 CO -0.07 0.51 -0.08 0.00 -0.31 0.00 0.00 175.10 175.14 1lm0 s ALA 112 N -0.80 1.63 0.05 1.32 0.00 0.40 -0.75 121.76 123.61 1lm0 s ALA 112 Ca 0.13 -0.87 0.00 0.00 0.00 0.00 0.00 51.96 51.22 1lm0 s ALA 112 Cb -0.11 -1.10 -0.04 0.00 0.00 0.00 0.00 23.12 21.87 1lm0 s ALA 112 CO 0.02 -0.65 0.18 -0.65 0.00 0.00 0.00 175.76 174.67 1lm0 s GLN 113 N 1.57 3.33 0.00 0.00 -0.21 0.06 -0.58 119.66 123.83 1lm0 s GLN 113 Ca 0.02 -0.47 0.00 0.00 0.02 0.00 0.00 55.36 54.93 1lm0 s GLN 113 Cb -0.14 -2.99 0.00 0.00 1.00 0.00 0.00 33.01 30.88 1lm0 s GLN 113 CO -0.08 0.61 0.00 0.41 -2.12 0.00 0.00 175.29 174.11 1lm0 n GLY 114 N 0.43 -0.55 2.99 3.09 0.00 -1.09 -1.03 105.19 109.03 1lm0 n GLY 114 Ca -0.07 -0.40 -0.15 0.00 0.00 0.00 0.00 46.02 45.40 1lm0 n GLY 114 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1lm0 s VAL 115 N -4.00 0.44 0.78 1.61 0.11 -0.00 -2.66 120.40 116.68 1lm0 s VAL 115 Ca 0.00 -0.47 -0.11 0.00 -2.93 0.00 0.00 61.98 58.47 1lm0 s VAL 115 Cb 0.00 -0.42 0.06 0.00 -1.53 0.00 0.00 36.38 34.49 1lm0 s VAL 115 CO 0.00 -0.03 1.08 -0.76 -3.33 0.00 0.00 175.10 172.06 1lm0 s LEU 116 N -0.55 2.79 0.06 2.54 2.01 0.05 -1.14 118.68 124.44 1lm0 s LEU 116 Ca -0.02 1.55 0.00 0.00 0.01 0.00 0.00 54.13 55.67 1lm0 s LEU 116 Cb -0.04 -4.23 0.00 0.00 0.01 0.00 0.00 46.19 41.93 1lm0 s LEU 116 CO -0.00 -1.95 0.00 0.61 1.01 0.00 0.00 176.35 176.02 1lm0 n GLY 117 N -1.69 -0.68 3.77 -3.19 0.00 -1.24 -2.44 105.19 99.72 1lm0 n GLY 117 Ca 0.08 0.15 -0.40 0.00 0.00 0.00 0.00 46.02 45.85 1lm0 n GLY 117 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 1lm0 s GLU 118 N -2.00 4.21 -0.93 1.61 2.12 -1.21 -4.68 118.70 117.81 1lm0 s GLU 118 Ca 0.00 2.15 -0.13 0.00 0.36 0.00 0.00 54.97 57.35 1lm0 s GLU 118 Cb 0.00 -2.93 -0.09 0.00 0.26 0.00 0.00 34.13 31.37 1lm0 s GLU 118 CO 0.00 -0.29 2.09 -0.25 -0.54 0.00 0.00 175.26 176.26 1lm0 n ASP 119 N 0.52 4.07 0.00 -1.70 9.92 -1.26 -1.51 116.55 126.58 1lm0 n ASP 119 Ca 0.02 -2.52 0.00 0.00 -0.53 0.00 0.00 54.79 51.76 1lm0 n ASP 119 Cb 0.43 -1.17 0.00 0.00 -0.64 0.00 0.00 41.12 39.74 1lm0 n ASP 119 CO 0.00 0.00 0.00 0.61 0.13 0.00 0.00 177.20 177.94 1lm0 n GLY 120 N 4.09 0.38 3.12 0.44 0.00 -1.26 -4.91 105.19 107.05 1lm0 n GLY 120 Ca 0.49 0.00 -0.13 0.00 0.00 0.00 0.00 46.02 46.38 1lm0 n GLY 120 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1lm0 s LYS 121 N 0.00 0.69 -0.06 1.61 3.01 -0.57 -4.66 119.74 119.76 1lm0 s LYS 121 Ca 0.00 -1.01 0.05 0.00 -1.01 0.00 0.00 55.97 54.00 1lm0 s LYS 121 Cb 0.00 -0.33 -0.01 0.00 -1.01 0.00 0.00 37.83 36.48 1lm0 s LYS 121 CO 0.00 0.04 -0.23 -0.51 0.51 0.00 0.00 175.35 175.17 1lm0 s LEU 122 N -2.17 2.02 -0.52 3.17 1.02 -1.21 -3.32 118.68 117.68 1lm0 s LEU 122 Ca -0.00 -0.47 -0.15 0.00 0.02 0.00 0.00 54.13 53.52 1lm0 s LEU 122 Cb -0.04 -1.26 0.12 0.00 0.02 0.00 0.00 46.19 45.02 1lm0 s LEU 122 CO -0.01 0.21 0.46 0.00 0.02 0.00 0.00 176.35 177.03 1lm0 s ALA 123 N -0.05 3.60 -0.55 4.21 0.00 -0.29 -0.65 121.76 128.02 1lm0 s ALA 123 Ca -0.05 -2.43 0.04 0.00 0.00 0.00 0.00 51.96 49.51 1lm0 s ALA 123 Cb -0.14 -3.18 0.16 0.00 0.00 0.00 0.00 23.12 19.97 1lm0 s ALA 123 CO 0.04 -1.94 0.37 0.00 0.00 0.00 0.00 175.76 174.24 1lm0 s ALA 124 N 1.59 2.75 -0.28 0.00 0.00 -0.74 -0.82 121.76 124.26 1lm0 s ALA 124 Ca 0.03 -3.14 0.20 0.00 0.00 0.00 0.00 51.96 49.05 1lm0 s ALA 124 Cb -0.28 -1.95 0.14 0.00 0.00 0.00 0.00 23.12 21.02 1lm0 s ALA 124 CO 0.04 -2.05 1.36 0.00 0.00 0.00 0.00 175.76 175.11 1lm0 h THR 125 N 4.74 0.33 -0.93 0.00 1.03 -1.75 -3.40 112.91 112.93 1lm0 h THR 125 Ca 0.12 -1.50 -0.71 0.00 -0.01 0.00 0.00 66.41 64.31 1lm0 h THR 125 Cb 0.85 2.05 -0.10 0.00 -1.07 0.00 0.00 68.15 69.87 1lm0 h THR 125 CO 0.57 0.19 2.31 -0.62 -0.01 0.00 0.00 175.52 177.95 1lm0 n GLU 126 N -3.04 3.20 -3.35 0.00 1.02 -0.20 -4.92 120.64 113.36 1lm0 n GLU 126 Ca 0.01 -3.22 -0.38 0.00 -0.02 0.00 0.00 57.16 53.55 1lm0 n GLU 126 Cb 0.63 -3.25 -0.06 0.00 -0.02 0.00 0.00 31.44 28.75 1lm0 n GLU 126 CO 0.00 0.00 0.00 0.14 1.18 0.00 0.00 177.13 178.45 1lm0 s VAL 127 N 2.72 5.17 -0.14 2.62 -7.23 -1.26 -0.76 120.40 121.52 1lm0 s VAL 127 Ca 0.47 0.91 0.02 0.00 -1.81 0.00 0.00 61.98 61.57 1lm0 s VAL 127 Cb 0.07 -3.79 0.01 0.00 0.56 0.00 0.00 36.38 33.23 1lm0 s VAL 127 CO -0.00 0.36 -0.20 -0.76 -0.31 0.00 0.00 175.10 174.19 1lm0 s LEU 128 N 0.41 2.01 -0.21 1.32 2.01 0.07 -5.00 118.68 119.30 1lm0 s LEU 128 Ca 0.25 -0.57 -0.16 0.00 0.01 0.00 0.00 54.13 53.66 1lm0 s LEU 128 Cb -0.15 -1.36 -0.04 0.00 0.01 0.00 0.00 46.19 44.65 1lm0 s LEU 128 CO 0.10 0.05 0.40 0.00 1.01 0.00 0.00 176.35 177.92 1lm0 s ALA 129 N 0.93 3.56 -0.42 4.21 0.00 -1.26 -1.63 121.76 127.14 1lm0 s ALA 129 Ca -0.05 -0.54 0.09 0.00 0.00 0.00 0.00 51.96 51.45 1lm0 s ALA 129 Cb -0.15 -2.65 0.35 0.00 0.00 0.00 0.00 23.12 20.67 1lm0 s ALA 129 CO -0.03 -0.34 1.04 0.36 0.00 0.00 0.00 175.76 176.79 1lm0 n LYS 130 N 4.56 1.04 -3.51 0.00 2.85 -1.26 -5.03 118.16 116.80 1lm0 n LYS 130 Ca -0.08 -2.38 -0.42 0.00 -1.05 0.00 0.00 58.31 54.38 1lm0 n LYS 130 Cb 0.51 -1.10 -0.06 0.00 -0.65 0.00 0.00 35.03 33.74 1lm0 n LYS 130 CO 0.00 0.00 0.00 -3.38 -0.05 0.00 0.00 177.40 173.97 1lm0 s HIS 131 N -0.65 3.59 -1.28 5.58 -3.43 -1.25 -4.97 115.29 112.88 1lm0 s HIS 131 Ca 0.27 -2.31 0.00 0.00 -0.80 0.00 0.00 55.06 52.22 1lm0 s HIS 131 Cb 0.33 -3.53 0.00 0.00 -1.43 0.00 0.00 32.58 27.95 1lm0 s HIS 131 CO -0.06 -0.92 0.32 -3.47 -2.00 0.00 0.00 174.74 168.61