#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 6.80 0.00 -3.46 2.47 -1.26 -5.04 114.94 114.45 1lm0 s ASN 33 Ca 0.00 0.95 0.00 0.00 0.42 0.00 0.00 52.86 54.23 1lm0 s ASN 33 Cb 0.00 -2.33 0.00 0.00 -1.45 0.00 0.00 41.25 37.47 1lm0 s ASN 33 CO 0.00 -0.02 0.00 0.18 -3.72 0.00 0.00 177.10 173.54 1lm0 n LEU 34 N 3.61 0.00 -4.57 3.21 4.32 -1.26 -5.07 117.00 117.25 1lm0 n LEU 34 Ca -0.05 0.00 -0.41 0.00 -0.02 0.00 0.00 56.01 55.53 1lm0 n LEU 34 Cb 0.51 0.00 -0.02 0.00 -1.62 0.00 0.00 43.42 42.29 1lm0 n LEU 34 CO 0.44 0.00 1.62 0.20 -1.22 0.00 0.00 177.39 178.44 1lm0 s ASN 35 N -0.04 6.54 0.36 -1.43 0.01 -1.26 -4.86 114.94 114.27 1lm0 s ASN 35 Ca 0.00 -1.73 0.00 0.00 -0.71 0.00 0.00 52.86 50.42 1lm0 s ASN 35 Cb 0.00 -2.57 -0.03 0.00 0.41 0.00 0.00 41.25 39.06 1lm0 s ASN 35 CO 0.00 -1.46 0.58 -1.48 -1.51 0.00 0.00 177.10 173.22 1lm0 s LEU 36 N 4.97 3.96 -0.25 0.60 2.34 -1.26 -4.63 118.68 124.41 1lm0 s LEU 36 Ca 0.49 0.48 -0.25 0.00 0.06 0.00 0.00 54.13 54.91 1lm0 s LEU 36 Cb 0.01 -3.35 -0.00 0.00 -0.56 0.00 0.00 46.19 42.29 1lm0 s LEU 36 CO -0.04 -0.35 0.84 -0.36 -1.06 0.00 0.00 176.35 175.39 1lm0 s PHE 37 N -2.37 3.29 0.08 3.48 0.08 -1.26 -0.46 117.98 120.82 1lm0 s PHE 37 Ca 0.41 1.11 0.02 0.00 0.12 0.00 0.00 56.93 58.59 1lm0 s PHE 37 Cb -0.10 -3.11 -0.03 0.00 -0.57 0.00 0.00 43.02 39.21 1lm0 s PHE 37 CO 0.37 -0.44 -0.07 -0.47 -0.10 0.00 0.00 175.22 174.50 1lm0 s TYR 38 N 2.91 0.84 0.22 0.36 5.04 -0.05 -4.94 117.35 121.72 1lm0 s TYR 38 Ca 0.35 -0.74 -0.15 0.00 -2.44 0.00 0.00 57.07 54.09 1lm0 s TYR 38 Cb -0.15 -0.48 -0.08 0.00 0.35 0.00 0.00 41.96 41.60 1lm0 s TYR 38 CO 0.08 -0.11 0.64 0.95 -1.34 0.00 0.00 175.55 175.77 1lm0 s THR 39 N -2.69 4.75 0.15 4.34 -4.23 -1.26 -0.70 115.64 116.01 1lm0 s THR 39 Ca 0.03 0.92 -0.19 0.00 -1.18 0.00 0.00 61.69 61.27 1lm0 s THR 39 Cb -0.01 -3.72 0.05 0.00 1.34 0.00 0.00 72.50 70.16 1lm0 s THR 39 CO -0.02 0.08 1.67 1.55 -0.54 0.00 0.00 174.62 177.35 1lm0 h PRO 40 N 3.03 -0.07 -0.69 3.99 0.13 -1.88 -2.10 132.00 134.41 1lm0 h PRO 40 Ca -0.48 0.00 0.15 0.00 -0.87 0.00 0.00 66.00 64.81 1lm0 h PRO 40 Cb 1.18 0.02 -0.12 0.00 0.13 0.00 0.00 31.00 32.21 1lm0 h PRO 40 CO 0.66 -0.05 0.02 0.77 -0.23 0.00 0.00 178.00 179.18 1lm0 h SER 41 N -0.07 -0.27 0.73 1.44 0.02 -1.85 -0.93 113.55 112.63 1lm0 h SER 41 Ca 0.16 0.17 -0.03 0.00 -0.84 0.00 0.00 61.79 61.24 1lm0 h SER 41 Cb 0.31 0.29 -0.01 0.00 0.14 0.00 0.00 62.40 63.13 1lm0 h SER 41 CO -0.35 -0.13 -0.48 -0.08 -1.14 0.00 0.00 176.83 174.64 1lm0 h GLU 42 N 0.13 -1.11 0.00 3.45 4.57 -1.77 -3.11 114.58 116.74 1lm0 h GLU 42 Ca 0.37 0.08 0.00 0.00 -1.18 0.00 0.00 59.36 58.63 1lm0 h GLU 42 Cb 0.63 0.25 0.00 0.00 -0.16 0.00 0.00 28.75 29.47 1lm0 h GLU 42 CO -0.58 -0.74 0.00 -0.84 -1.18 0.00 0.00 179.01 175.67 1lm0 h ILE 43 N -1.15 0.00 0.55 2.32 3.07 -0.56 -0.93 117.51 120.81 1lm0 h ILE 43 Ca -0.10 -0.06 -0.03 0.00 1.55 0.00 0.00 64.86 66.23 1lm0 h ILE 43 Cb 0.93 0.74 0.01 0.00 -0.27 0.00 0.00 36.82 38.23 1lm0 h ILE 43 CO 0.08 0.00 -0.26 0.58 -1.05 0.00 0.00 178.15 177.49 1lm0 h VAL 44 N 0.00 0.31 -1.51 0.16 2.07 -1.22 0.35 116.25 116.41 1lm0 h VAL 44 Ca 0.00 -0.37 -0.71 0.00 0.82 0.00 0.00 66.70 66.45 1lm0 h VAL 44 Cb 0.07 0.43 -0.13 0.00 -1.52 0.00 0.00 31.29 30.14 1lm0 h VAL 44 CO 0.00 0.04 1.77 0.20 0.02 0.00 0.00 177.57 179.61 1lm0 s ASN 45 N -4.69 6.94 0.00 0.57 0.01 -0.35 -3.70 114.94 113.73 1lm0 s ASN 45 Ca -0.15 -2.69 0.00 0.00 -0.71 0.00 0.00 52.86 49.32 1lm0 s ASN 45 Cb 0.02 -2.49 0.00 0.00 0.41 0.00 0.00 41.25 39.19 1lm0 s ASN 45 CO 0.50 -0.97 0.00 0.61 -1.51 0.00 0.00 177.10 175.72 1lm0 n GLY 46 N 4.81 0.53 0.00 0.66 0.00 -1.26 -5.01 105.19 104.92 1lm0 n GLY 46 Ca 0.43 -0.48 0.00 0.00 0.00 0.00 0.00 46.02 45.97 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 -0.85 0.00 -0.03 1.61 4.01 -1.24 -4.64 118.16 117.02 1lm0 n LYS 47 Ca 0.00 0.00 -0.01 0.00 -0.51 0.00 0.00 58.31 57.79 1lm0 n LYS 47 Cb 0.46 0.00 -0.00 0.00 -0.51 0.00 0.00 35.03 34.98 1lm0 n LYS 47 CO 0.00 0.00 0.00 1.15 -1.11 0.00 0.00 177.40 177.44 1lm0 h THR 48 N 0.00 0.00 -0.70 -0.18 2.02 -0.53 -0.36 112.91 113.15 1lm0 h THR 48 Ca 0.00 -0.89 0.15 0.00 0.77 0.00 0.00 66.41 66.44 1lm0 h THR 48 Cb 0.00 0.00 -0.04 0.00 -1.74 0.00 0.00 68.15 66.37 1lm0 h THR 48 CO 0.00 0.00 0.48 0.44 0.37 0.00 0.00 175.52 176.81 1lm0 h ASP 49 N -0.93 0.30 1.13 4.18 5.19 -1.66 0.27 116.42 124.89 1lm0 h ASP 49 Ca -0.00 0.02 0.00 0.00 -0.62 0.00 0.00 57.03 56.42 1lm0 h ASP 49 Cb 0.03 -0.04 0.00 0.00 0.18 0.00 0.00 39.33 39.50 1lm0 h ASP 49 CO 0.01 0.16 -0.64 0.74 -3.12 0.00 0.00 179.24 176.38 1lm0 h THR 50 N 0.32 0.00 -6.29 0.35 2.02 -1.70 -3.45 112.91 104.16 1lm0 h THR 50 Ca 0.34 -0.77 -0.47 0.00 0.77 0.00 0.00 66.41 66.28 1lm0 h THR 50 Cb 0.88 1.41 -0.03 0.00 -1.74 0.00 0.00 68.15 68.67 1lm0 h THR 50 CO -0.09 0.00 -0.79 0.61 0.37 0.00 0.00 175.52 175.62 1lm0 n GLY 51 N 1.24 -0.42 0.13 2.16 0.00 0.94 -4.88 105.19 104.35 1lm0 n GLY 51 Ca 0.02 0.17 -0.22 0.00 0.00 0.00 0.00 46.02 46.00 1lm0 n GLY 51 CO 0.00 0.00 0.00 3.33 0.00 0.00 0.00 173.32 176.65 1lm0 n VAL 52 N -4.55 1.59 0.00 1.61 0.24 -0.55 -4.79 118.33 111.88 1lm0 n VAL 52 Ca -0.06 -0.50 0.00 0.00 -2.04 0.00 0.00 64.34 61.74 1lm0 n VAL 52 Cb 0.57 -1.67 0.00 0.00 -1.47 0.00 0.00 33.84 31.27 1lm0 n VAL 52 CO 0.00 0.00 0.00 0.29 -2.14 0.00 0.00 176.83 174.98 1lm0 n LYS 53 N -3.65 0.00 -2.09 7.34 4.76 -1.25 -4.86 118.16 118.41 1lm0 n LYS 53 Ca -0.42 0.00 -0.35 0.00 -2.87 0.00 0.00 58.31 54.67 1lm0 n LYS 53 Cb 0.95 -0.18 -0.04 0.00 -1.84 0.00 0.00 35.03 33.92 1lm0 n LYS 53 CO 0.00 0.00 0.00 -1.25 -1.37 0.00 0.00 177.40 174.78 1lm0 s PRO 54 N -0.89 2.66 1.00 1.97 0.04 -1.26 -4.97 135.00 133.55 1lm0 s PRO 54 Ca 0.00 0.20 -0.16 0.00 0.04 0.00 0.00 61.00 61.09 1lm0 s PRO 54 Cb 0.00 -4.64 0.01 0.00 0.04 0.00 0.00 34.50 29.91 1lm0 s PRO 54 CO 0.00 -2.90 -0.00 0.39 0.04 0.00 0.00 177.00 174.53 1lm0 n GLU 55 N 9.08 -0.51 -1.78 4.56 -0.58 -1.26 -4.52 120.64 125.63 1lm0 n GLU 55 Ca 0.26 -0.12 -0.39 0.00 -0.42 0.00 0.00 57.16 56.49 1lm0 n GLU 55 Cb 0.50 -1.63 0.03 0.00 -0.57 0.00 0.00 31.44 29.77 1lm0 n GLU 55 CO 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 177.13 176.65 1lm0 s ALA 56 N -2.27 3.07 -0.12 0.62 0.00 -1.26 -2.81 121.76 118.98 1lm0 s ALA 56 Ca 0.53 1.43 0.00 0.00 0.00 0.00 0.00 51.96 53.91 1lm0 s ALA 56 Cb -0.17 -3.59 0.00 0.00 0.00 0.00 0.00 23.12 19.37 1lm0 s ALA 56 CO 0.70 -1.29 0.00 0.41 0.00 0.00 0.00 175.76 175.58 1lm0 n GLY 57 N 0.64 0.44 3.86 0.00 0.00 -1.14 -4.99 105.19 104.01 1lm0 n GLY 57 Ca 0.07 -1.00 -0.33 0.00 0.00 0.00 0.00 46.02 44.76 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 -2.48 3.90 -0.28 1.61 -1.52 -1.12 -4.76 119.66 115.02 1lm0 s GLN 58 Ca 0.00 0.42 -0.03 0.00 -1.95 0.00 0.00 55.36 53.80 1lm0 s GLN 58 Cb 0.00 -2.69 0.03 0.00 -0.22 0.00 0.00 33.01 30.13 1lm0 s GLN 58 CO 0.00 0.33 -0.00 0.50 -0.25 0.00 0.00 175.29 175.87 1lm0 s ARG 59 N -2.60 2.82 0.30 2.91 3.00 -1.26 -0.63 118.95 123.48 1lm0 s ARG 59 Ca 0.46 -1.01 -0.00 0.00 -1.00 0.00 0.00 55.73 54.18 1lm0 s ARG 59 Cb -0.12 -3.15 -0.02 0.00 0.00 0.00 0.00 34.95 31.66 1lm0 s ARG 59 CO 0.20 -0.47 0.34 0.96 0.00 0.00 0.00 175.30 176.33 1lm0 s ILE 60 N 1.36 0.00 -0.30 4.11 -0.00 -0.85 -4.28 121.20 121.24 1lm0 s ILE 60 Ca -0.00 -1.79 -0.05 0.00 -0.00 0.00 0.00 60.65 58.81 1lm0 s ILE 60 Cb -0.17 -2.52 0.03 0.00 -0.00 0.00 0.00 42.46 39.80 1lm0 s ILE 60 CO -0.02 0.00 0.05 -0.13 -0.00 0.00 0.00 174.94 174.84 1lm0 s ARG 61 N -3.52 2.74 -0.14 0.37 0.52 0.39 -2.81 118.95 116.51 1lm0 s ARG 61 Ca 0.35 -1.08 -0.29 0.00 -0.52 0.00 0.00 55.73 54.18 1lm0 s ARG 61 Cb 0.02 -3.30 -0.01 0.00 0.52 0.00 0.00 34.95 32.18 1lm0 s ARG 61 CO 0.20 -0.55 1.16 0.54 0.02 0.00 0.00 175.30 176.66 1lm0 s VAL 62 N 1.38 4.43 -0.10 3.52 0.11 0.49 -0.87 120.40 129.37 1lm0 s VAL 62 Ca -0.01 1.73 -0.01 0.00 -2.93 0.00 0.00 61.98 60.77 1lm0 s VAL 62 Cb -0.18 -4.12 0.02 0.00 -1.53 0.00 0.00 36.38 30.57 1lm0 s VAL 62 CO 0.01 -0.09 -0.06 -0.83 -3.33 0.00 0.00 175.10 170.80 1lm0 s GLY 63 N 1.54 0.73 0.00 6.54 0.00 0.13 -0.34 107.32 115.92 1lm0 s GLY 63 Ca 0.52 -0.43 0.00 0.00 0.00 0.00 0.00 44.72 44.81 1lm0 s GLY 63 CO 0.15 0.85 0.00 0.61 0.00 0.00 0.00 173.10 174.72 1lm0 n GLY 64 N 4.92 1.15 3.48 0.20 0.00 -1.14 -4.01 105.19 109.79 1lm0 n GLY 64 Ca -0.12 -0.62 -0.33 0.00 0.00 0.00 0.00 46.02 44.95 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 1.00 2.92 -0.03 1.61 0.23 -0.68 -2.53 119.30 121.82 1lm0 s MET 65 Ca 0.00 -0.64 -0.14 0.00 -1.03 0.00 0.00 55.69 53.88 1lm0 s MET 65 Cb 0.00 -2.55 -0.05 0.00 -1.53 0.00 0.00 34.83 30.69 1lm0 s MET 65 CO 0.00 0.49 0.38 0.54 -2.03 0.00 0.00 175.02 174.40 1lm0 s VAL 66 N -0.35 5.10 0.73 5.16 0.11 -0.09 -1.43 120.40 129.63 1lm0 s VAL 66 Ca 0.04 0.78 -0.11 0.00 -2.93 0.00 0.00 61.98 59.76 1lm0 s VAL 66 Cb -0.12 -3.69 0.03 0.00 -1.53 0.00 0.00 36.38 31.07 1lm0 s VAL 66 CO 0.02 0.55 1.08 -0.89 -3.33 0.00 0.00 175.10 172.54 1lm0 s THR 67 N -0.86 3.54 0.03 5.04 2.01 -1.26 -2.71 115.64 121.43 1lm0 s THR 67 Ca 0.23 0.50 -0.18 0.00 0.31 0.00 0.00 61.69 62.55 1lm0 s THR 67 Cb -0.16 -3.34 -0.09 0.00 0.01 0.00 0.00 72.50 68.91 1lm0 s THR 67 CO 0.12 -0.65 1.27 1.62 -0.69 0.00 0.00 174.62 176.28 1lm0 h VAL 68 N -0.81 0.00 0.00 3.82 3.04 -1.93 -3.26 116.25 117.11 1lm0 h VAL 68 Ca -0.45 0.00 -0.62 0.00 -1.01 0.00 0.00 66.70 64.62 1lm0 h VAL 68 Cb 1.25 0.00 0.02 0.00 -2.01 0.00 0.00 31.29 30.55 1lm0 h VAL 68 CO 0.60 0.00 3.53 0.61 -1.01 0.00 0.00 177.57 181.31 1lm0 n GLY 69 N -1.31 4.08 0.25 3.17 0.00 -1.26 -3.86 105.19 106.27 1lm0 n GLY 69 Ca -0.07 -1.43 0.00 0.00 0.00 0.00 0.00 46.02 44.52 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 3.57 2.24 -4.67 1.61 7.64 -1.24 -5.01 113.62 117.77 1lm0 n SER 70 Ca 0.74 0.00 -0.43 0.00 1.01 0.00 0.00 58.87 60.20 1lm0 n SER 70 Cb 0.26 0.00 -0.02 0.00 -1.01 0.00 0.00 64.21 63.43 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 -1.76 4.23 -0.07 1.43 1.75 -1.25 -3.17 119.30 120.47 1lm0 s MET 71 Ca 0.00 1.89 0.03 0.00 -1.25 0.00 0.00 55.69 56.35 1lm0 s MET 71 Cb 0.00 -3.78 0.01 0.00 2.84 0.00 0.00 34.83 33.90 1lm0 s MET 71 CO 0.00 -0.71 -0.14 0.14 -0.65 0.00 0.00 175.02 173.66 1lm0 s VAL 72 N 3.36 1.27 0.05 10.11 -7.23 0.07 -5.00 120.40 123.02 1lm0 s VAL 72 Ca 0.62 -0.56 0.04 0.00 -1.81 0.00 0.00 61.98 60.27 1lm0 s VAL 72 Cb -0.27 -1.14 -0.04 0.00 0.56 0.00 0.00 36.38 35.49 1lm0 s VAL 72 CO 0.22 0.38 -0.03 0.00 -0.31 0.00 0.00 175.10 175.37 1lm0 s ARG 73 N 0.58 2.56 0.58 4.82 1.70 -1.26 -0.92 118.95 127.01 1lm0 s ARG 73 Ca -0.15 -0.77 -0.18 0.00 -0.47 0.00 0.00 55.73 54.16 1lm0 s ARG 73 Cb -0.16 -2.54 -0.04 0.00 -0.57 0.00 0.00 34.95 31.64 1lm0 s ARG 73 CO 0.04 0.57 1.11 -0.51 -1.08 0.00 0.00 175.30 175.44 1lm0 s ASP 74 N -1.90 5.58 0.51 -2.89 1.11 0.04 -4.92 116.67 114.21 1lm0 s ASP 74 Ca 0.22 2.08 0.20 0.00 0.18 0.00 0.00 52.55 55.22 1lm0 s ASP 74 Cb -0.11 -2.57 1.33 0.00 1.07 0.00 0.00 42.92 42.64 1lm0 s ASP 74 CO 0.13 -1.31 2.12 1.55 1.18 0.00 0.00 175.17 178.84 1lm0 h PRO 75 N 0.81 0.00 -1.27 8.23 0.13 -2.00 0.55 132.00 138.45 1lm0 h PRO 75 Ca -0.49 0.00 0.38 0.00 -0.87 0.00 0.00 66.00 65.03 1lm0 h PRO 75 Cb 1.25 0.00 -0.10 0.00 0.13 0.00 0.00 31.00 32.28 1lm0 h PRO 75 CO 0.56 0.07 0.85 -0.91 -0.23 0.00 0.00 178.00 178.34 1lm0 h ASN 76 N 0.00 0.25 -1.10 1.44 2.35 -1.91 -3.45 115.58 113.16 1lm0 h ASN 76 Ca -0.00 0.09 -0.26 0.00 -0.55 0.00 0.00 56.30 55.57 1lm0 h ASN 76 Cb 0.14 0.06 -0.07 0.00 0.05 0.00 0.00 38.32 38.50 1lm0 h ASN 76 CO 0.01 -0.06 -0.28 -1.20 -1.65 0.00 0.00 177.43 174.25 1lm0 n SER 77 N -4.53 -4.37 0.00 5.81 7.64 0.18 -4.82 113.62 113.53 1lm0 n SER 77 Ca 0.33 0.19 0.00 0.00 1.01 0.00 0.00 58.87 60.40 1lm0 n SER 77 Cb 1.29 -3.23 0.00 0.00 -1.01 0.00 0.00 64.21 61.26 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 -1.63 1.89 -4.81 -3.43 -0.00 -1.26 -4.62 117.00 103.14 1lm0 n LEU 78 Ca -0.14 0.00 -0.38 0.00 -0.00 0.00 0.00 56.01 55.49 1lm0 n LEU 78 Cb 0.50 0.00 -0.06 0.00 -0.00 0.00 0.00 43.42 43.86 1lm0 n LEU 78 CO 0.19 0.29 0.21 -1.00 -0.00 0.00 0.00 177.39 177.08 1lm0 s HIS 79 N -1.87 3.75 -0.18 1.47 3.76 -1.26 -0.97 115.29 120.00 1lm0 s HIS 79 Ca 0.00 1.15 -0.10 0.00 -0.15 0.00 0.00 55.06 55.96 1lm0 s HIS 79 Cb 0.00 -2.44 0.06 0.00 1.11 0.00 0.00 32.58 31.31 1lm0 s HIS 79 CO 0.00 0.56 0.44 0.14 -0.85 0.00 0.00 174.74 175.03 1lm0 s VAL 80 N -0.91 -0.02 0.03 -0.90 -7.23 -0.25 -0.78 120.40 110.34 1lm0 s VAL 80 Ca 0.27 0.08 0.02 0.00 -1.81 0.00 0.00 61.98 60.55 1lm0 s VAL 80 Cb -0.18 -0.64 -0.02 0.00 0.56 0.00 0.00 36.38 36.10 1lm0 s VAL 80 CO 0.16 0.03 -0.08 0.00 -0.31 0.00 0.00 175.10 174.91 1lm0 s GLN 81 N 1.41 0.56 0.01 4.82 -2.07 -0.09 -0.05 119.66 124.24 1lm0 s GLN 81 Ca -0.10 -0.61 -0.00 0.00 -1.82 0.00 0.00 55.36 52.84 1lm0 s GLN 81 Cb -0.08 -0.42 -0.01 0.00 -1.09 0.00 0.00 33.01 31.41 1lm0 s GLN 81 CO -0.13 0.09 -0.01 -0.59 -1.32 0.00 0.00 175.29 173.33 1lm0 s PHE 82 N -0.96 0.12 0.13 9.60 -0.12 0.18 -0.76 117.98 126.17 1lm0 s PHE 82 Ca -0.05 -0.24 -0.24 0.00 -0.05 0.00 0.00 56.93 56.35 1lm0 s PHE 82 Cb -0.08 -0.09 -0.07 0.00 -0.63 0.00 0.00 43.02 42.16 1lm0 s PHE 82 CO 0.00 -0.09 0.74 0.00 -0.05 0.00 0.00 175.22 175.83 1lm0 s ALA 83 N -0.66 3.46 0.03 1.99 0.00 -1.19 -0.69 121.76 124.70 1lm0 s ALA 83 Ca -0.07 0.29 0.06 0.00 0.00 0.00 0.00 51.96 52.25 1lm0 s ALA 83 Cb -0.04 -2.91 -0.02 0.00 0.00 0.00 0.00 23.12 20.14 1lm0 s ALA 83 CO -0.00 0.28 -0.19 0.08 0.00 0.00 0.00 175.76 175.92 1lm0 s VAL 84 N -0.97 1.53 0.33 0.00 1.01 0.17 -4.30 120.40 118.15 1lm0 s VAL 84 Ca 0.35 -1.06 0.02 0.00 0.00 0.00 0.00 61.98 61.29 1lm0 s VAL 84 Cb -0.22 -1.32 -0.01 0.00 0.00 0.00 0.00 36.38 34.83 1lm0 s VAL 84 CO 0.25 0.23 0.37 -1.38 0.00 0.00 0.00 175.10 174.56 1lm0 s HIS 85 N -0.71 1.35 -0.22 5.22 -3.43 -0.51 -0.65 115.29 116.34 1lm0 s HIS 85 Ca 0.06 -1.45 -0.14 0.00 -0.80 0.00 0.00 55.06 52.74 1lm0 s HIS 85 Cb -0.08 -0.38 0.07 0.00 -1.43 0.00 0.00 32.58 30.75 1lm0 s HIS 85 CO 0.01 -0.99 0.54 0.34 -2.00 0.00 0.00 174.74 172.64 1lm0 s ASP 86 N -3.28 -0.69 -1.44 7.38 -1.08 -1.23 -1.68 116.67 114.65 1lm0 s ASP 86 Ca 0.35 1.16 -0.08 0.00 -0.52 0.00 0.00 52.55 53.47 1lm0 s ASP 86 Cb 0.01 1.07 0.01 0.00 -1.46 0.00 0.00 42.92 42.55 1lm0 s ASP 86 CO 0.23 -0.21 0.24 -0.24 0.52 0.00 0.00 175.17 175.71 1lm0 n SER 87 N 4.01 -0.51 0.00 -0.34 2.88 -1.26 -1.38 113.62 117.02 1lm0 n SER 87 Ca -0.20 -1.23 0.00 0.00 -1.33 0.00 0.00 58.87 56.11 1lm0 n SER 87 Cb 0.57 -1.93 0.00 0.00 -0.75 0.00 0.00 64.21 62.09 1lm0 n SER 87 CO 0.00 0.00 0.00 0.18 -1.23 0.00 0.00 175.04 173.99 1lm0 n LEU 88 N -4.64 0.00 0.28 2.46 7.99 -1.26 -4.73 117.00 117.11 1lm0 n LEU 88 Ca -0.27 0.00 0.14 0.00 -0.01 0.00 0.00 56.01 55.87 1lm0 n LEU 88 Cb 0.67 0.00 0.85 0.00 -0.11 0.00 0.00 43.42 44.82 1lm0 n LEU 88 CO 0.80 0.00 1.07 1.23 -1.51 0.00 0.00 177.39 178.99 1lm0 h GLY 89 N 0.00 0.00 0.00 -0.72 0.00 -1.59 -3.46 103.07 97.31 1lm0 h GLY 89 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.33 1lm0 h GLY 89 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 176.54 177.15 1lm0 n GLY 90 N -1.11 -0.27 3.00 4.60 0.00 -1.26 -4.85 105.19 105.31 1lm0 n GLY 90 Ca -0.03 -0.92 -0.19 0.00 0.00 0.00 0.00 46.02 44.88 1lm0 n GLY 90 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 1lm0 s GLU 91 N -2.00 0.77 0.13 1.61 2.12 -1.26 -3.47 118.70 116.60 1lm0 s GLU 91 Ca 0.00 -0.29 0.06 0.00 0.36 0.00 0.00 54.97 55.10 1lm0 s GLU 91 Cb 0.00 -0.74 -0.04 0.00 0.26 0.00 0.00 34.13 33.61 1lm0 s GLU 91 CO 0.00 0.15 -0.15 0.42 -0.54 0.00 0.00 175.26 175.14 1lm0 s ILE 92 N -0.03 1.44 -0.19 -3.70 -1.09 0.18 -4.92 121.20 112.89 1lm0 s ILE 92 Ca 0.01 -1.74 -0.01 0.00 -2.23 0.00 0.00 60.65 56.67 1lm0 s ILE 92 Cb -0.05 -1.59 0.00 0.00 -1.58 0.00 0.00 42.46 39.24 1lm0 s ILE 92 CO -0.00 -0.38 -0.13 -0.76 -1.23 0.00 0.00 174.94 172.44 1lm0 s LEU 93 N -2.46 2.50 -0.16 2.97 1.43 -1.26 -0.66 118.68 121.03 1lm0 s LEU 93 Ca 0.10 -0.51 -0.04 0.00 -1.03 0.00 0.00 54.13 52.65 1lm0 s LEU 93 Cb -0.05 -1.59 -0.03 0.00 0.03 0.00 0.00 46.19 44.55 1lm0 s LEU 93 CO 0.04 0.02 -0.04 -0.69 0.23 0.00 0.00 176.35 175.91 1lm0 s VAL 94 N 1.23 3.85 -0.10 -1.59 1.01 0.13 -2.25 120.40 122.69 1lm0 s VAL 94 Ca 0.03 -0.37 -0.04 0.00 0.00 0.00 0.00 61.98 61.60 1lm0 s VAL 94 Cb -0.14 -2.69 -0.04 0.00 0.00 0.00 0.00 36.38 33.51 1lm0 s VAL 94 CO -0.06 0.48 0.06 0.42 0.00 0.00 0.00 175.10 176.00 1lm0 s THR 95 N 0.47 4.83 0.12 3.92 -4.23 0.62 -0.64 115.64 120.73 1lm0 s THR 95 Ca -0.03 -0.06 0.03 0.00 -1.18 0.00 0.00 61.69 60.44 1lm0 s THR 95 Cb -0.14 -3.07 -0.04 0.00 1.34 0.00 0.00 72.50 70.59 1lm0 s THR 95 CO 0.03 0.61 -0.07 -0.47 -0.54 0.00 0.00 174.62 174.17 1lm0 s TYR 96 N -0.95 1.03 -0.03 3.99 6.14 0.93 -0.95 117.35 127.51 1lm0 s TYR 96 Ca 0.14 -0.87 -0.08 0.00 0.64 0.00 0.00 57.07 56.90 1lm0 s TYR 96 Cb -0.12 -0.57 0.01 0.00 0.42 0.00 0.00 41.96 41.71 1lm0 s TYR 96 CO 0.03 -0.08 0.18 0.16 0.64 0.00 0.00 175.55 176.49 1lm0 s ASP 97 N -3.09 -0.08 -0.53 4.32 1.47 -1.26 -1.09 116.67 116.40 1lm0 s ASP 97 Ca 0.14 0.04 -0.03 0.00 1.18 0.00 0.00 52.55 53.88 1lm0 s ASP 97 Cb 0.04 0.29 -0.04 0.00 -0.34 0.00 0.00 42.92 42.88 1lm0 s ASP 97 CO -0.03 -0.28 0.47 0.47 0.68 0.00 0.00 175.17 176.49 1lm0 n ASP 98 N 1.95 -4.37 0.00 2.11 8.00 -0.14 -4.87 116.55 119.23 1lm0 n ASP 98 Ca -0.19 -0.36 0.00 0.00 0.71 0.00 0.00 54.79 54.95 1lm0 n ASP 98 Cb 0.57 -2.90 0.00 0.00 -0.02 0.00 0.00 41.12 38.76 1lm0 n ASP 98 CO 0.00 0.00 0.00 0.18 -0.39 0.00 0.00 177.20 176.99 1lm0 n LEU 99 N -2.38 0.00 -3.89 0.64 4.77 -0.34 -4.90 117.00 110.90 1lm0 n LEU 99 Ca -0.04 0.00 -0.10 0.00 -0.03 0.00 0.00 56.01 55.84 1lm0 n LEU 99 Cb 0.56 0.00 -0.09 0.00 -2.33 0.00 0.00 43.42 41.56 1lm0 n LEU 99 CO 0.30 -0.24 -0.16 -0.76 -1.33 0.00 0.00 177.39 175.20 1lm0 s LEU 100 N 0.00 1.61 0.00 2.23 1.43 -1.26 -4.87 118.68 117.82 1lm0 s LEU 100 Ca 0.00 -0.44 0.00 0.00 -1.03 0.00 0.00 54.13 52.66 1lm0 s LEU 100 Cb 0.00 0.75 0.00 0.00 0.03 0.00 0.00 46.19 46.97 1lm0 s LEU 100 CO 0.00 -0.52 0.30 -0.81 0.23 0.00 0.00 176.35 175.56 1lm0 n PRO 101 N 0.79 0.00 -0.23 1.29 -0.04 -1.26 -3.47 135.00 132.09 1lm0 n PRO 101 Ca -0.19 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.27 1lm0 n PRO 101 Cb 0.58 -0.78 0.00 0.00 -0.04 0.00 0.00 33.50 33.26 1lm0 n PRO 101 CO 0.00 0.00 0.00 -0.25 -0.04 0.00 0.00 175.50 175.21 1lm0 n ASP 102 N -0.36 3.54 0.00 3.54 9.92 -1.26 -4.76 116.55 127.17 1lm0 n ASP 102 Ca 0.00 -1.93 0.00 0.00 -0.53 0.00 0.00 54.79 52.33 1lm0 n ASP 102 Cb 0.00 -0.70 0.00 0.00 -0.64 0.00 0.00 41.12 39.78 1lm0 n ASP 102 CO 0.00 0.00 0.00 0.00 0.13 0.00 0.00 177.20 177.33 1lm0 n LEU 103 N 1.14 0.00 -2.60 0.64 -0.00 -1.23 -3.05 117.00 111.89 1lm0 n LEU 103 Ca 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 56.01 56.01 1lm0 n LEU 103 Cb 0.41 -0.31 0.00 0.00 -0.00 0.00 0.00 43.42 43.52 1lm0 n LEU 103 CO 0.00 0.00 -0.45 0.33 -0.00 0.00 0.00 177.39 177.27 1lm0 n PHE 104 N 0.36 -3.65 -0.35 1.47 7.35 -1.26 -4.88 117.46 116.50 1lm0 n PHE 104 Ca 0.00 1.62 -0.14 0.00 -0.76 0.00 0.00 57.45 58.16 1lm0 n PHE 104 Cb 0.00 -3.80 0.10 0.00 0.35 0.00 0.00 39.48 36.14 1lm0 n PHE 104 CO 0.00 0.00 0.00 0.54 -0.76 0.00 0.00 176.76 176.54 1lm0 n ARG 105 N 0.64 1.75 -0.05 -4.13 5.12 -1.17 -5.00 116.66 113.82 1lm0 n ARG 105 Ca 0.00 -1.79 0.01 0.00 -1.93 0.00 0.00 57.85 54.14 1lm0 n ARG 105 Cb 0.00 -1.70 -0.00 0.00 -1.16 0.00 0.00 32.46 29.60 1lm0 n ARG 105 CO 0.00 0.00 0.00 0.39 -1.93 0.00 0.00 177.63 176.09 1lm0 n GLU 106 N -0.46 -0.10 -3.96 5.56 1.02 -1.26 -4.79 120.64 116.66 1lm0 n GLU 106 Ca 0.36 0.07 -0.31 0.00 -0.02 0.00 0.00 57.16 57.25 1lm0 n GLU 106 Cb 1.18 -0.12 -0.06 0.00 -0.02 0.00 0.00 31.44 32.42 1lm0 n GLU 106 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 1lm0 n GLY 107 N -2.21 -0.41 3.49 0.62 0.00 -1.10 -4.84 105.19 100.74 1lm0 n GLY 107 Ca -0.00 0.05 -0.14 0.00 0.00 0.00 0.00 46.02 45.93 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 -6.51 1.81 -0.16 1.61 -2.07 -1.17 -4.96 119.66 108.21 1lm0 s GLN 108 Ca 0.61 -1.67 -0.04 0.00 -1.82 0.00 0.00 55.36 52.45 1lm0 s GLN 108 Cb -0.36 0.44 -0.03 0.00 -1.09 0.00 0.00 33.01 31.97 1lm0 s GLN 108 CO 0.75 -0.74 -0.03 0.20 -1.32 0.00 0.00 175.29 174.14 1lm0 s GLY 109 N -3.20 1.72 0.20 2.60 0.00 -1.26 -0.91 107.32 106.46 1lm0 s GLY 109 Ca 0.30 -0.84 0.02 0.00 0.00 0.00 0.00 44.72 44.20 1lm0 s GLY 109 CO 0.18 -0.04 0.01 -0.26 0.00 0.00 0.00 173.10 172.99 1lm0 s ILE 110 N 0.43 0.74 0.02 0.90 -5.25 -1.05 -3.96 121.20 113.03 1lm0 s ILE 110 Ca -0.04 -2.00 0.06 0.00 -0.99 0.00 0.00 60.65 57.69 1lm0 s ILE 110 Cb -0.14 -2.24 -0.03 0.00 2.95 0.00 0.00 42.46 43.00 1lm0 s ILE 110 CO 0.03 -0.38 -0.17 0.68 -1.79 0.00 0.00 174.94 173.31 1lm0 s VAL 111 N -3.62 2.88 -0.04 8.37 -7.23 -0.64 -2.89 120.40 117.22 1lm0 s VAL 111 Ca 0.27 -1.09 0.01 0.00 -1.81 0.00 0.00 61.98 59.36 1lm0 s VAL 111 Cb 0.06 -2.20 0.02 0.00 0.56 0.00 0.00 36.38 34.82 1lm0 s VAL 111 CO 0.06 0.38 -0.05 0.00 -0.31 0.00 0.00 175.10 175.18 1lm0 s ALA 112 N -0.90 0.71 -0.02 1.32 0.00 0.54 -0.66 121.76 122.74 1lm0 s ALA 112 Ca 0.14 -0.08 0.00 0.00 0.00 0.00 0.00 51.96 52.03 1lm0 s ALA 112 Cb -0.11 -0.43 -0.04 0.00 0.00 0.00 0.00 23.12 22.55 1lm0 s ALA 112 CO 0.05 -0.01 0.02 -0.65 0.00 0.00 0.00 175.76 175.17 1lm0 s GLN 113 N 0.89 2.90 0.00 0.00 1.11 0.49 -0.38 119.66 124.67 1lm0 s GLN 113 Ca -0.11 -0.53 0.00 0.00 0.01 0.00 0.00 55.36 54.72 1lm0 s GLN 113 Cb -0.14 -2.74 0.00 0.00 -1.01 0.00 0.00 33.01 29.11 1lm0 s GLN 113 CO 0.00 0.65 0.00 0.41 0.01 0.00 0.00 175.29 176.36 1lm0 n GLY 114 N 1.51 -0.58 3.20 3.09 0.00 -1.12 -2.60 105.19 108.68 1lm0 n GLY 114 Ca -0.15 -0.64 -0.22 0.00 0.00 0.00 0.00 46.02 45.00 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 -3.94 1.37 0.44 1.61 0.11 0.39 -2.01 120.40 118.37 1lm0 s VAL 115 Ca 0.00 -1.15 -0.26 0.00 -2.93 0.00 0.00 61.98 57.64 1lm0 s VAL 115 Cb 0.00 -1.23 -0.08 0.00 -1.53 0.00 0.00 36.38 33.54 1lm0 s VAL 115 CO 0.00 0.05 1.40 -0.76 -3.33 0.00 0.00 175.10 172.46 1lm0 s LEU 116 N -1.29 4.14 0.00 2.54 1.02 0.20 -0.02 118.68 125.27 1lm0 s LEU 116 Ca 0.04 2.87 0.00 0.00 0.02 0.00 0.00 54.13 57.06 1lm0 s LEU 116 Cb -0.09 -3.92 0.00 0.00 0.02 0.00 0.00 46.19 42.21 1lm0 s LEU 116 CO 0.02 -1.10 0.00 0.61 0.02 0.00 0.00 176.35 175.90 1lm0 n GLY 117 N 0.59 0.27 0.07 -3.19 0.00 0.17 -2.87 105.19 100.23 1lm0 n GLY 117 Ca 0.05 0.00 -0.11 0.00 0.00 0.00 0.00 46.02 45.95 1lm0 n GLY 117 CO 0.00 0.00 0.00 -2.09 0.00 0.00 0.00 173.32 171.23 1lm0 h GLU 118 N 0.00 0.10 0.00 1.61 4.81 -1.95 -3.39 114.58 115.76 1lm0 h GLU 118 Ca 0.00 -0.01 0.00 0.00 -0.13 0.00 0.00 59.36 59.22 1lm0 h GLU 118 Cb 0.00 -0.02 0.00 0.00 0.63 0.00 0.00 28.75 29.36 1lm0 h GLU 118 CO 0.00 0.08 0.00 -3.47 -0.73 0.00 0.00 179.01 174.89 1lm0 n ASP 119 N -5.03 0.00 0.23 1.04 2.03 -1.26 -4.91 116.55 108.66 1lm0 n ASP 119 Ca -0.06 0.00 0.09 0.00 0.52 0.00 0.00 54.79 55.34 1lm0 n ASP 119 Cb 0.04 0.00 0.57 0.00 -0.72 0.00 0.00 41.12 41.01 1lm0 n ASP 119 CO 0.00 0.00 0.00 1.23 -1.92 0.00 0.00 177.20 176.51 1lm0 h GLY 120 N 0.00 0.00 -4.61 0.27 0.00 -1.87 -3.42 103.07 93.44 1lm0 h GLY 120 Ca 0.00 0.00 -0.55 0.00 0.00 0.00 0.00 47.33 46.78 1lm0 h GLY 120 CO 0.00 0.00 0.08 0.54 0.00 0.00 0.00 176.54 177.16 1lm0 s LYS 121 N -4.17 4.40 -0.13 4.80 3.01 -1.26 -4.45 119.74 121.94 1lm0 s LYS 121 Ca -0.02 0.92 -0.04 0.00 -1.01 0.00 0.00 55.97 55.82 1lm0 s LYS 121 Cb 0.13 -3.32 -0.03 0.00 -1.01 0.00 0.00 37.83 33.60 1lm0 s LYS 121 CO 0.64 0.42 -0.01 -0.51 0.51 0.00 0.00 175.35 176.40 1lm0 s LEU 122 N -0.46 3.47 -0.47 3.17 1.02 -0.96 -0.65 118.68 123.80 1lm0 s LEU 122 Ca 0.34 0.01 -0.17 0.00 0.02 0.00 0.00 54.13 54.34 1lm0 s LEU 122 Cb -0.20 -1.82 0.06 0.00 0.02 0.00 0.00 46.19 44.24 1lm0 s LEU 122 CO 0.21 0.25 0.45 0.00 0.02 0.00 0.00 176.35 177.28 1lm0 s ALA 123 N -0.13 3.49 -0.04 4.21 0.00 0.97 -0.27 121.76 129.98 1lm0 s ALA 123 Ca 0.04 -1.89 0.06 0.00 0.00 0.00 0.00 51.96 50.17 1lm0 s ALA 123 Cb -0.13 -3.12 -0.01 0.00 0.00 0.00 0.00 23.12 19.86 1lm0 s ALA 123 CO 0.02 -1.75 -0.24 0.00 0.00 0.00 0.00 175.76 173.80 1lm0 s ALA 124 N 1.96 2.03 0.00 0.00 0.00 -0.12 -0.46 121.76 125.17 1lm0 s ALA 124 Ca 0.08 -1.00 0.00 0.00 0.00 0.00 0.00 51.96 51.04 1lm0 s ALA 124 Cb -0.21 -0.59 0.00 0.00 0.00 0.00 0.00 23.12 22.31 1lm0 s ALA 124 CO 0.09 0.43 0.50 -2.37 0.00 0.00 0.00 175.76 174.41 1lm0 n THR 125 N 2.81 0.24 -3.87 0.00 5.66 -1.07 -3.87 114.28 114.18 1lm0 n THR 125 Ca -0.17 -0.41 -0.30 0.00 -3.05 0.00 0.00 64.05 60.12 1lm0 n THR 125 Cb 0.52 1.12 -0.12 0.00 -1.55 0.00 0.00 70.33 70.30 1lm0 n THR 125 CO 0.00 0.00 0.00 -1.61 -3.05 0.00 0.00 175.07 170.41 1lm0 s GLU 126 N -0.24 2.50 -0.16 1.09 0.41 -1.09 -5.01 118.70 116.19 1lm0 s GLU 126 Ca 0.00 -3.21 -0.09 0.00 -0.41 0.00 0.00 54.97 51.26 1lm0 s GLU 126 Cb 0.00 -3.49 -0.05 0.00 -1.78 0.00 0.00 34.13 28.82 1lm0 s GLU 126 CO 0.00 -1.25 0.15 0.14 -0.49 0.00 0.00 175.26 173.81 1lm0 s VAL 127 N -1.23 5.43 -0.16 2.63 -7.23 -1.26 -0.38 120.40 118.20 1lm0 s VAL 127 Ca 0.24 0.24 0.01 0.00 -1.81 0.00 0.00 61.98 60.65 1lm0 s VAL 127 Cb -0.09 -3.46 0.03 0.00 0.56 0.00 0.00 36.38 33.42 1lm0 s VAL 127 CO -0.13 0.51 -0.14 -0.76 -0.31 0.00 0.00 175.10 174.26 1lm0 s LEU 128 N -0.18 1.88 -1.14 1.32 2.01 0.16 -4.88 118.68 117.85 1lm0 s LEU 128 Ca 0.12 -0.60 -0.18 0.00 0.01 0.00 0.00 54.13 53.48 1lm0 s LEU 128 Cb -0.12 -1.23 0.10 0.00 0.01 0.00 0.00 46.19 44.96 1lm0 s LEU 128 CO 0.01 -0.07 1.48 0.00 1.01 0.00 0.00 176.35 178.78 1lm0 s ALA 129 N 1.44 3.36 0.00 4.21 0.00 -1.26 -1.63 121.76 127.89 1lm0 s ALA 129 Ca 0.04 -2.85 0.00 0.00 0.00 0.00 0.00 51.96 49.14 1lm0 s ALA 129 Cb -0.14 -4.38 0.00 0.00 0.00 0.00 0.00 23.12 18.61 1lm0 s ALA 129 CO -0.10 -3.18 1.10 0.36 0.00 0.00 0.00 175.76 173.94 1lm0 n LYS 130 N 7.47 0.76 -4.11 0.00 2.85 -1.25 -4.67 118.16 119.20 1lm0 n LYS 130 Ca 0.38 0.00 -0.15 0.00 -1.05 0.00 0.00 58.31 57.48 1lm0 n LYS 130 Cb 0.47 -1.12 -0.14 0.00 -0.65 0.00 0.00 35.03 33.58 1lm0 n LYS 130 CO 0.00 0.00 0.00 -1.01 -0.05 0.00 0.00 177.40 176.34 1lm0 s HIS 131 N 0.35 0.40 0.00 5.58 3.76 -1.26 -4.99 115.29 119.13 1lm0 s HIS 131 Ca 0.00 -0.07 0.00 0.00 -0.15 0.00 0.00 55.06 54.84 1lm0 s HIS 131 Cb 0.00 -0.27 0.00 0.00 1.11 0.00 0.00 32.58 33.42 1lm0 s HIS 131 CO 0.00 -0.02 0.00 -3.47 -0.85 0.00 0.00 174.74 170.40