#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3g1b s LEU 40 N 0.00 3.18 -0.04 -3.43 1.43 -1.26 -4.33 118.68 114.23 3g1b s LEU 40 Ca 0.00 -0.81 0.02 0.00 -1.03 0.00 0.00 54.13 52.30 3g1b s LEU 40 Cb 0.00 -1.63 0.01 0.00 0.03 0.00 0.00 46.19 44.60 3g1b s LEU 40 CO 0.00 -0.24 -0.06 -0.31 0.23 0.00 0.00 176.35 175.97 3g1b s TYR 41 N -2.44 0.82 0.02 0.29 1.51 0.26 -0.58 117.35 117.24 3g1b s TYR 41 Ca 0.36 -0.22 -0.19 0.00 -1.01 0.00 0.00 57.07 56.01 3g1b s TYR 41 Cb -0.02 -0.65 -0.06 0.00 -0.11 0.00 0.00 41.96 41.12 3g1b s TYR 41 CO 0.21 -0.15 0.54 -0.98 -1.11 0.00 0.00 175.55 174.06 3g1b s ARG 42 N 0.58 4.21 -0.16 -0.62 1.70 0.34 -1.34 118.95 123.66 3g1b s ARG 42 Ca -0.08 0.65 -0.14 0.00 -0.47 0.00 0.00 55.73 55.69 3g1b s ARG 42 Cb -0.12 -3.29 -0.05 0.00 -0.57 0.00 0.00 34.95 30.93 3g1b s ARG 42 CO 0.01 0.51 0.30 0.08 -1.08 0.00 0.00 175.30 175.12 3g1b s VAL 43 N -0.62 5.30 0.08 4.99 1.01 0.05 -1.44 120.40 129.77 3g1b s VAL 43 Ca 0.28 0.57 0.09 0.00 0.00 0.00 0.00 61.98 62.92 3g1b s VAL 43 Cb -0.18 -3.64 -0.04 0.00 0.00 0.00 0.00 36.38 32.52 3g1b s VAL 43 CO 0.17 0.39 -0.21 -0.76 0.00 0.00 0.00 175.10 174.69 3g1b s LEU 44 N 0.44 2.54 0.19 3.92 1.43 0.36 -0.26 118.68 127.29 3g1b s LEU 44 Ca 0.17 -0.54 0.10 0.00 -1.03 0.00 0.00 54.13 52.83 3g1b s LEU 44 Cb -0.13 -1.45 -0.04 0.00 0.03 0.00 0.00 46.19 44.60 3g1b s LEU 44 CO 0.04 0.22 -0.16 0.27 0.23 0.00 0.00 176.35 176.95 3g1b s ILE 45 N -1.01 2.82 -0.03 -0.59 -4.36 -0.83 -1.43 121.20 115.77 3g1b s ILE 45 Ca 0.15 -1.82 0.02 0.00 -0.26 0.00 0.00 60.65 58.74 3g1b s ILE 45 Cb -0.10 -2.38 -0.03 0.00 1.25 0.00 0.00 42.46 41.19 3g1b s ILE 45 CO 0.07 -0.11 -0.08 -0.76 0.24 0.00 0.00 174.94 174.30 3g1b s LEU 46 N -2.76 3.12 0.59 0.37 2.01 -0.75 -2.05 118.68 119.21 3g1b s LEU 46 Ca 0.23 -0.10 -0.19 0.00 0.01 0.00 0.00 54.13 54.09 3g1b s LEU 46 Cb -0.08 -1.73 -0.04 0.00 0.01 0.00 0.00 46.19 44.35 3g1b s LEU 46 CO 0.13 0.33 1.20 0.21 1.01 0.00 0.00 176.35 179.23 3g1b s ASN 47 N -1.06 5.24 0.22 2.29 2.47 -0.40 -4.42 114.94 119.28 3g1b s ASN 47 Ca 0.14 2.37 -0.09 0.00 0.42 0.00 0.00 52.86 55.71 3g1b s ASN 47 Cb -0.11 -2.60 -0.01 0.00 -1.45 0.00 0.00 41.25 37.08 3g1b s ASN 47 CO 0.04 -1.56 0.34 1.51 -3.72 0.00 0.00 177.10 173.71 3g1b s ASP 48 N -1.61 0.00 0.00 -4.21 1.47 -1.26 -4.97 116.67 106.10 3g1b s ASP 48 Ca 0.77 -1.04 0.22 0.00 1.18 0.00 0.00 52.55 53.69 3g1b s ASP 48 Cb -0.30 0.50 0.75 0.00 -0.34 0.00 0.00 42.92 43.53 3g1b s ASP 48 CO 0.32 -1.00 1.56 0.47 0.68 0.00 0.00 175.17 177.20 3g1b n ASP 49 N -0.31 1.85 -0.04 2.11 8.00 -1.26 -4.44 116.55 122.46 3g1b n ASP 49 Ca -0.02 -1.71 -0.05 0.00 0.71 0.00 0.00 54.79 53.72 3g1b n ASP 49 Cb 0.63 -0.10 -0.03 0.00 -0.02 0.00 0.00 41.12 41.60 3g1b n ASP 49 CO 0.00 0.00 0.00 -1.22 -0.39 0.00 0.00 177.20 175.59 3g1b n TYR 50 N 0.44 0.00 -2.06 1.24 4.01 -1.26 -5.00 117.16 114.53 3g1b n TYR 50 Ca 0.17 0.00 -0.42 0.00 -0.16 0.00 0.00 57.90 57.49 3g1b n TYR 50 Cb 0.37 -0.27 -0.03 0.00 -0.31 0.00 0.00 39.34 39.09 3g1b n TYR 50 CO 0.00 0.00 0.00 0.99 -0.46 0.00 0.00 176.86 177.39 3g1b s THR 51 N -2.14 3.05 0.40 -0.72 2.01 -1.26 -4.96 115.64 112.01 3g1b s THR 51 Ca -0.10 0.72 -0.26 0.00 0.31 0.00 0.00 61.69 62.37 3g1b s THR 51 Cb 0.03 -3.46 -0.09 0.00 0.01 0.00 0.00 72.50 68.99 3g1b s THR 51 CO 0.16 0.05 1.25 -2.84 -0.69 0.00 0.00 174.62 172.55 3g1b s PRO 52 N 1.34 4.01 0.25 4.92 0.02 -1.26 -4.92 135.00 139.36 3g1b s PRO 52 Ca 0.67 2.03 -0.04 0.00 0.02 0.00 0.00 61.00 63.68 3g1b s PRO 52 Cb -0.39 -2.74 0.51 0.00 0.02 0.00 0.00 34.50 31.90 3g1b s PRO 52 CO 0.31 -0.41 1.67 0.00 -0.33 0.00 0.00 177.00 178.23 3g1b h ALA 53 N 2.69 0.99 0.00 -1.55 0.00 -1.99 -1.74 119.26 117.67 3g1b h ALA 53 Ca -0.49 0.19 -0.07 0.00 0.00 0.00 0.00 54.91 54.54 3g1b h ALA 53 Cb 1.24 0.27 -0.01 0.00 0.00 0.00 0.00 17.79 19.29 3g1b h ALA 53 CO 0.63 -0.37 -0.34 0.93 0.00 0.00 0.00 179.25 180.09 3g1b h GLU 54 N 0.24 0.00 -0.31 0.00 5.08 -1.99 -1.80 114.58 115.79 3g1b h GLU 54 Ca 0.44 0.00 -0.16 0.00 -1.00 0.00 0.00 59.36 58.64 3g1b h GLU 54 Cb 0.79 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 30.04 3g1b h GLU 54 CO -0.56 0.34 -0.45 0.35 -1.00 0.00 0.00 179.01 177.69 3g1b h PHE 55 N 0.00 0.99 -0.55 4.33 3.57 -1.71 -1.31 116.94 122.27 3g1b h PHE 55 Ca -0.00 -0.32 -0.01 0.00 3.53 0.00 0.00 57.97 61.16 3g1b h PHE 55 Cb 0.71 -0.20 -0.03 0.00 2.79 0.00 0.00 35.95 39.22 3g1b h PHE 55 CO 0.00 1.12 0.29 0.28 -2.23 0.00 0.00 178.31 177.76 3g1b h VAL 56 N 0.65 1.19 -0.54 1.41 2.07 -0.95 0.39 116.25 120.48 3g1b h VAL 56 Ca 0.04 -0.49 0.02 0.00 0.82 0.00 0.00 66.70 67.09 3g1b h VAL 56 Cb 1.03 0.52 -0.03 0.00 -1.52 0.00 0.00 31.29 31.28 3g1b h VAL 56 CO 0.10 0.21 0.33 0.58 0.02 0.00 0.00 177.57 178.80 3g1b h VAL 57 N 0.73 1.07 -0.37 2.57 2.07 -1.27 -1.17 116.25 119.88 3g1b h VAL 57 Ca 0.19 -0.22 0.04 0.00 0.82 0.00 0.00 66.70 67.53 3g1b h VAL 57 Cb 0.07 0.36 -0.04 0.00 -1.52 0.00 0.00 31.29 30.16 3g1b h VAL 57 CO -0.03 0.12 0.13 0.22 0.02 0.00 0.00 177.57 178.03 3g1b h TYR 58 N 0.65 0.23 -0.51 1.57 3.20 -0.72 -0.98 116.97 120.40 3g1b h TYR 58 Ca 0.21 0.02 0.03 0.00 3.14 0.00 0.00 58.73 62.13 3g1b h TYR 58 Cb 0.01 -0.05 -0.04 0.00 1.54 0.00 0.00 36.73 38.20 3g1b h TYR 58 CO -0.06 0.09 0.30 0.28 -1.64 0.00 0.00 178.16 177.13 3g1b h VAL 59 N 0.28 1.04 -0.72 1.81 2.07 -0.65 0.11 116.25 120.19 3g1b h VAL 59 Ca 0.17 -0.20 -0.05 0.00 0.82 0.00 0.00 66.70 67.44 3g1b h VAL 59 Cb 0.15 0.39 -0.03 0.00 -1.52 0.00 0.00 31.29 30.28 3g1b h VAL 59 CO -0.18 0.11 0.25 -0.07 0.02 0.00 0.00 177.57 177.70 3g1b h LEU 60 N 0.60 1.01 -0.35 2.57 3.38 -0.77 -0.33 115.31 121.42 3g1b h LEU 60 Ca 0.21 -0.17 -0.18 0.00 0.09 0.00 0.00 57.88 57.83 3g1b h LEU 60 Cb 0.04 -0.26 -0.00 0.00 0.09 0.00 0.00 40.66 40.52 3g1b h LEU 60 CO -0.10 0.92 -0.59 -0.33 0.09 0.00 0.00 178.44 178.43 3g1b h GLU 61 N 1.06 0.75 0.21 1.13 5.08 -0.91 -2.46 114.58 119.43 3g1b h GLU 61 Ca 0.24 -0.49 -0.33 0.00 -1.00 0.00 0.00 59.36 57.77 3g1b h GLU 61 Cb 0.25 0.07 0.02 0.00 0.50 0.00 0.00 28.75 29.59 3g1b h GLU 61 CO -0.01 1.12 -1.54 -0.09 -1.00 0.00 0.00 179.01 177.48 3g1b h ARG 62 N 0.56 0.44 0.00 2.33 2.43 -0.47 -3.30 114.38 116.38 3g1b h ARG 62 Ca 0.00 -0.75 0.00 0.00 -0.81 0.00 0.00 59.98 58.42 3g1b h ARG 62 Cb 1.18 0.28 0.00 0.00 -0.42 0.00 0.00 29.97 31.00 3g1b h ARG 62 CO 0.12 1.35 -1.05 1.19 -1.51 0.00 0.00 179.97 180.06 3g1b n PHE 63 N -3.63 0.00 -0.71 2.20 3.72 -0.16 -4.64 117.46 114.25 3g1b n PHE 63 Ca -0.18 0.00 0.03 0.00 -0.05 0.00 0.00 57.45 57.24 3g1b n PHE 63 Cb 1.08 -0.13 0.04 0.00 -0.94 0.00 0.00 39.48 39.52 3g1b n PHE 63 CO 0.00 0.00 0.00 1.19 -0.05 0.00 0.00 176.76 177.90 3g1b n PHE 64 N -1.60 0.00 -2.95 1.38 3.72 -0.95 -5.01 117.46 112.05 3g1b n PHE 64 Ca 0.00 -0.47 -0.20 0.00 -0.05 0.00 0.00 57.45 56.73 3g1b n PHE 64 Cb 0.27 -0.07 0.01 0.00 -0.94 0.00 0.00 39.48 38.75 3g1b n PHE 64 CO 0.00 0.00 0.00 -1.71 -0.05 0.00 0.00 176.76 175.00 3g1b n ASN 65 N -0.58 -4.68 -4.76 4.37 5.15 -1.16 -4.94 115.26 108.66 3g1b n ASN 65 Ca 0.04 -0.18 -0.40 0.00 -0.60 0.00 0.00 54.58 53.44 3g1b n ASN 65 Cb 0.45 -3.86 -0.06 0.00 -0.53 0.00 0.00 39.78 35.78 3g1b n ASN 65 CO 0.00 0.00 0.00 -0.54 1.40 0.00 0.00 177.26 178.12 3g1b s LYS 66 N -5.59 4.64 0.93 1.20 -0.14 -1.05 -5.01 119.74 114.72 3g1b s LYS 66 Ca 0.24 1.25 -0.11 0.00 -1.36 0.00 0.00 55.97 55.99 3g1b s LYS 66 Cb -0.12 -3.29 0.15 0.00 -1.68 0.00 0.00 37.83 32.89 3g1b s LYS 66 CO 0.29 0.49 1.11 -1.54 -0.76 0.00 0.00 175.35 174.94 3g1b s SER 67 N -0.89 2.89 0.20 2.83 1.04 -1.26 -4.44 113.70 114.07 3g1b s SER 67 Ca 0.38 1.96 -0.11 0.00 0.48 0.00 0.00 55.95 58.67 3g1b s SER 67 Cb -0.23 -2.48 0.19 0.00 0.10 0.00 0.00 66.02 63.59 3g1b s SER 67 CO 0.27 -3.08 1.81 -0.09 0.98 0.00 0.00 173.24 173.13 3g1b h ARG 68 N -1.85 0.64 -0.36 4.02 9.65 -1.98 0.11 114.38 124.61 3g1b h ARG 68 Ca -0.47 -0.04 -0.03 0.00 -1.10 0.00 0.00 59.98 58.35 3g1b h ARG 68 Cb 1.27 -0.14 -0.02 0.00 -1.39 0.00 0.00 29.97 29.69 3g1b h ARG 68 CO 0.46 0.42 0.11 1.49 2.80 0.00 0.00 179.97 185.25 3g1b h GLU 69 N 0.66 0.55 -0.62 0.20 4.81 -1.99 -0.66 114.58 117.53 3g1b h GLU 69 Ca 0.27 -0.12 -0.08 0.00 -0.13 0.00 0.00 59.36 59.30 3g1b h GLU 69 Cb 0.13 -0.08 -0.02 0.00 0.63 0.00 0.00 28.75 29.40 3g1b h GLU 69 CO -0.15 0.57 0.08 -0.44 -0.73 0.00 0.00 179.01 178.34 3g1b h ASP 70 N 0.43 1.01 -0.66 1.04 3.32 -1.83 -1.15 116.42 118.58 3g1b h ASP 70 Ca 0.12 -0.27 -0.02 0.00 0.02 0.00 0.00 57.03 56.87 3g1b h ASP 70 Cb 0.25 -0.27 -0.03 0.00 0.22 0.00 0.00 39.33 39.50 3g1b h ASP 70 CO -0.00 1.03 0.33 0.00 -1.72 0.00 0.00 179.24 178.88 3g1b h ALA 71 N 1.02 0.84 -0.53 3.45 0.00 -0.60 -0.60 119.26 122.84 3g1b h ALA 71 Ca 0.19 -0.13 -0.05 0.00 0.00 0.00 0.00 54.91 54.92 3g1b h ALA 71 Cb 0.46 -0.26 -0.02 0.00 0.00 0.00 0.00 17.79 17.97 3g1b h ALA 71 CO 0.02 0.39 0.12 1.15 0.00 0.00 0.00 179.25 180.93 3g1b h THR 72 N 0.90 1.24 -0.45 0.00 2.02 -0.88 -0.84 112.91 114.91 3g1b h THR 72 Ca 0.23 -0.88 -0.12 0.00 0.77 0.00 0.00 66.41 66.41 3g1b h THR 72 Cb 0.09 0.80 -0.01 0.00 -1.74 0.00 0.00 68.15 67.28 3g1b h THR 72 CO -0.03 0.32 -0.17 0.03 0.37 0.00 0.00 175.52 176.04 3g1b h ARG 73 N 0.75 0.92 -0.30 6.66 3.08 -0.92 -1.21 114.38 123.35 3g1b h ARG 73 Ca 0.17 -0.38 -0.04 0.00 0.07 0.00 0.00 59.98 59.80 3g1b h ARG 73 Cb 0.35 -0.04 -0.01 0.00 0.08 0.00 0.00 29.97 30.35 3g1b h ARG 73 CO 0.00 1.03 0.04 0.82 -1.07 0.00 0.00 179.97 180.80 3g1b h ILE 74 N 0.75 1.24 -0.55 2.04 2.04 -1.03 0.58 117.51 122.58 3g1b h ILE 74 Ca 0.11 -0.82 0.09 0.00 1.00 0.00 0.00 64.86 65.23 3g1b h ILE 74 Cb 0.73 1.19 -0.07 0.00 -0.74 0.00 0.00 36.82 37.93 3g1b h ILE 74 CO 0.06 0.27 0.15 -0.03 0.00 0.00 0.00 178.15 178.60 3g1b h MET 75 N 0.32 0.30 -0.42 2.37 4.05 -1.00 -0.21 114.93 120.35 3g1b h MET 75 Ca 0.09 -0.02 -0.14 0.00 -0.28 0.00 0.00 59.70 59.35 3g1b h MET 75 Cb 0.36 -0.07 -0.01 0.00 -0.80 0.00 0.00 31.60 31.08 3g1b h MET 75 CO 0.01 0.20 -0.29 -0.07 0.23 0.00 0.00 176.91 176.98 3g1b h LEU 76 N 0.31 0.95 -0.71 3.39 3.38 -0.95 -2.16 115.31 119.52 3g1b h LEU 76 Ca 0.28 -0.39 0.01 0.00 0.09 0.00 0.00 57.88 57.87 3g1b h LEU 76 Cb 0.37 -0.26 -0.04 0.00 0.09 0.00 0.00 40.66 40.82 3g1b h LEU 76 CO -0.33 1.16 0.47 -0.74 0.09 0.00 0.00 178.44 179.09 3g1b h HIS 77 N 0.77 0.90 -0.70 1.13 2.76 -0.33 -0.70 115.15 118.97 3g1b h HIS 77 Ca 0.09 0.02 -0.07 0.00 -2.20 0.00 0.00 60.37 58.20 3g1b h HIS 77 Cb 0.86 -0.30 -0.03 0.00 1.55 0.00 0.00 27.41 29.49 3g1b h HIS 77 CO 0.05 0.57 0.16 0.28 -1.30 0.00 0.00 177.93 177.70 3g1b h VAL 78 N 0.97 1.26 -0.82 5.26 2.07 -0.85 0.20 116.25 124.34 3g1b h VAL 78 Ca 0.26 -0.99 0.02 0.00 0.82 0.00 0.00 66.70 66.81 3g1b h VAL 78 Cb -0.10 0.55 -0.04 0.00 -1.52 0.00 0.00 31.29 30.18 3g1b h VAL 78 CO -0.06 0.38 0.54 -0.74 0.02 0.00 0.00 177.57 177.71 3g1b h HIS 79 N 1.07 1.01 0.12 1.57 6.17 -0.94 0.26 115.15 124.41 3g1b h HIS 79 Ca 0.22 0.02 -0.27 0.00 0.71 0.00 0.00 60.37 61.05 3g1b h HIS 79 Cb 0.39 -0.34 0.01 0.00 2.52 0.00 0.00 27.41 29.99 3g1b h HIS 79 CO 0.03 0.61 -1.22 1.96 0.71 0.00 0.00 177.93 180.02 3g1b h GLN 80 N 1.07 0.34 0.00 5.26 4.20 -0.64 -3.38 115.11 121.97 3g1b h GLN 80 Ca 0.31 -0.53 0.00 0.00 0.06 0.00 0.00 58.65 58.49 3g1b h GLN 80 Cb -0.07 0.19 0.00 0.00 0.30 0.00 0.00 27.48 27.90 3g1b h GLN 80 CO -0.09 1.23 -1.32 -1.71 -0.67 0.00 0.00 178.83 176.28 3g1b n ASN 81 N -3.60 1.49 0.00 1.46 5.15 0.67 -5.01 115.26 115.41 3g1b n ASN 81 Ca -0.09 -0.25 0.00 0.00 -0.60 0.00 0.00 54.58 53.64 3g1b n ASN 81 Cb 1.00 1.43 0.00 0.00 -0.53 0.00 0.00 39.78 41.68 3g1b n ASN 81 CO 0.00 0.00 0.00 0.61 1.40 0.00 0.00 177.26 179.27 3g1b n GLY 82 N 1.60 3.39 3.46 8.20 0.00 0.91 -4.99 105.19 117.75 3g1b n GLY 82 Ca -0.01 0.00 -0.15 0.00 0.00 0.00 0.00 46.02 45.86 3g1b n GLY 82 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3g1b s VAL 83 N -2.76 0.01 0.13 1.61 0.11 -1.24 -1.27 120.40 116.99 3g1b s VAL 83 Ca 0.00 -0.05 -0.24 0.00 -2.93 0.00 0.00 61.98 58.76 3g1b s VAL 83 Cb 0.00 -0.99 0.07 0.00 -1.53 0.00 0.00 36.38 33.93 3g1b s VAL 83 CO 0.00 -0.03 0.71 -0.83 -3.33 0.00 0.00 175.10 171.62 3g1b s GLY 84 N -1.86 -0.49 -0.17 6.54 0.00 -0.87 -4.39 107.32 106.07 3g1b s GLY 84 Ca -0.06 0.49 -0.17 0.00 0.00 0.00 0.00 44.72 44.99 3g1b s GLY 84 CO 0.00 0.16 0.43 0.14 0.00 0.00 0.00 173.10 173.84 3g1b s VAL 85 N -3.59 5.19 -0.11 1.40 1.01 -1.26 -1.96 120.40 121.07 3g1b s VAL 85 Ca 0.04 0.81 0.14 0.00 0.00 0.00 0.00 61.98 62.97 3g1b s VAL 85 Cb -0.02 -3.77 -0.24 0.00 0.00 0.00 0.00 36.38 32.36 3g1b s VAL 85 CO -0.09 0.27 0.40 0.00 0.00 0.00 0.00 175.10 175.69 3g1b n GLY 87 N 1.66 0.61 2.96 0.00 0.00 -1.24 -4.87 105.19 104.31 3g1b n GLY 87 Ca -0.24 -0.95 -0.22 0.00 0.00 0.00 0.00 46.02 44.61 3g1b n GLY 87 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 3g1b s VAL 88 N -2.00 0.82 0.24 1.61 1.01 -1.26 -0.77 120.40 120.05 3g1b s VAL 88 Ca 0.00 -0.30 -0.09 0.00 0.00 0.00 0.00 61.98 61.59 3g1b s VAL 88 Cb 0.00 -0.78 -0.01 0.00 0.00 0.00 0.00 36.38 35.59 3g1b s VAL 88 CO 0.00 0.28 0.38 -0.31 0.00 0.00 0.00 175.10 175.45 3g1b s TYR 89 N 0.71 0.63 0.84 5.22 2.02 -0.45 -4.93 117.35 121.39 3g1b s TYR 89 Ca -0.12 -0.94 -0.11 0.00 -0.37 0.00 0.00 57.07 55.53 3g1b s TYR 89 Cb -0.14 -0.04 0.10 0.00 -0.40 0.00 0.00 41.96 41.48 3g1b s TYR 89 CO 0.02 -0.91 1.13 0.95 -1.57 0.00 0.00 175.55 175.17 3g1b s THR 90 N -3.99 2.53 0.17 -0.71 -4.23 -1.26 -0.57 115.64 107.59 3g1b s THR 90 Ca 0.28 0.18 -0.23 0.00 -1.18 0.00 0.00 61.69 60.74 3g1b s THR 90 Cb 0.01 -2.42 0.08 0.00 1.34 0.00 0.00 72.50 71.52 3g1b s THR 90 CO 0.11 -0.22 1.59 0.22 -0.54 0.00 0.00 174.62 175.77 3g1b h TYR 91 N -1.45 -1.00 -0.05 3.99 3.20 -1.93 0.67 116.97 120.42 3g1b h TYR 91 Ca -0.44 0.07 -0.13 0.00 3.14 0.00 0.00 58.73 61.37 3g1b h TYR 91 Cb 1.26 0.51 -0.01 0.00 1.54 0.00 0.00 36.73 40.03 3g1b h TYR 91 CO 0.53 -0.39 -0.57 0.93 -1.64 0.00 0.00 178.16 177.01 3g1b h GLU 92 N -0.21 0.15 -0.21 1.82 3.07 -1.97 -1.42 114.58 115.80 3g1b h GLU 92 Ca 0.20 -0.10 -0.20 0.00 -0.50 0.00 0.00 59.36 58.76 3g1b h GLU 92 Cb 0.55 0.01 0.00 0.00 -0.84 0.00 0.00 28.75 28.48 3g1b h GLU 92 CO -0.63 0.68 -0.66 0.28 -1.40 0.00 0.00 179.01 177.27 3g1b h VAL 93 N 0.11 1.28 -0.52 3.13 2.07 -1.76 -1.94 116.25 118.62 3g1b h VAL 93 Ca -0.00 -1.87 0.03 0.00 0.82 0.00 0.00 66.70 65.67 3g1b h VAL 93 Cb 1.04 1.82 -0.04 0.00 -1.52 0.00 0.00 31.29 32.60 3g1b h VAL 93 CO 0.08 0.60 0.30 0.00 0.02 0.00 0.00 177.57 178.57 3g1b h ALA 94 N 0.66 0.66 -0.89 1.67 0.00 -0.55 -0.15 119.26 120.66 3g1b h ALA 94 Ca -0.02 -0.01 0.03 0.00 0.00 0.00 0.00 54.91 54.91 3g1b h ALA 94 Cb 1.28 -0.14 -0.05 0.00 0.00 0.00 0.00 17.79 18.88 3g1b h ALA 94 CO 0.14 0.00 0.59 0.93 0.00 0.00 0.00 179.25 180.91 3g1b h GLU 95 N 0.60 1.10 -0.35 0.00 5.08 -1.16 -0.59 114.58 119.26 3g1b h GLU 95 Ca 0.21 -0.07 -0.04 0.00 -1.00 0.00 0.00 59.36 58.46 3g1b h GLU 95 Cb 0.04 -0.25 -0.01 0.00 0.50 0.00 0.00 28.75 29.02 3g1b h GLU 95 CO -0.10 0.73 0.05 1.15 -1.00 0.00 0.00 179.01 179.84 3g1b h THR 96 N 1.14 1.24 -0.37 1.13 2.02 -0.51 -1.36 112.91 116.20 3g1b h THR 96 Ca 0.35 -0.85 -0.02 0.00 0.77 0.00 0.00 66.41 66.66 3g1b h THR 96 Cb -0.01 1.12 -0.02 0.00 -1.74 0.00 0.00 68.15 67.50 3g1b h THR 96 CO -0.10 0.28 0.16 0.11 0.37 0.00 0.00 175.52 176.34 3g1b h LYS 97 N 0.41 0.55 -0.25 6.66 1.79 -0.54 0.09 116.57 125.29 3g1b h LYS 97 Ca 0.11 -0.09 0.05 0.00 -2.18 0.00 0.00 60.65 58.53 3g1b h LYS 97 Cb 0.36 -0.09 -0.05 0.00 -1.58 0.00 0.00 32.23 30.87 3g1b h LYS 97 CO 0.01 0.52 -0.06 0.28 -1.08 0.00 0.00 179.45 179.12 3g1b h VAL 98 N 0.46 0.76 -0.52 0.50 2.07 -1.00 -0.72 116.25 117.80 3g1b h VAL 98 Ca 0.13 -0.00 0.00 0.00 0.82 0.00 0.00 66.70 67.65 3g1b h VAL 98 Cb 0.16 0.75 -0.03 0.00 -1.52 0.00 0.00 31.29 30.66 3g1b h VAL 98 CO -0.01 0.00 0.35 0.00 0.02 0.00 0.00 177.57 177.92 3g1b h ALA 99 N 1.24 0.66 -0.65 1.67 0.00 -0.98 -1.74 119.26 119.48 3g1b h ALA 99 Ca 0.12 -0.04 -0.04 0.00 0.00 0.00 0.00 54.91 54.95 3g1b h ALA 99 Cb 0.18 -0.21 -0.03 0.00 0.00 0.00 0.00 17.79 17.73 3g1b h ALA 99 CO -0.25 0.11 0.24 1.96 0.00 0.00 0.00 179.25 181.31 3g1b h GLN 100 N 0.71 0.96 -0.27 0.00 4.20 -0.60 -0.54 115.11 119.57 3g1b h GLN 100 Ca 0.19 -0.16 -0.04 0.00 0.06 0.00 0.00 58.65 58.70 3g1b h GLN 100 Cb -0.08 -0.16 -0.01 0.00 0.30 0.00 0.00 27.48 27.53 3g1b h GLN 100 CO -0.04 0.79 0.03 0.28 -0.67 0.00 0.00 178.83 179.22 3g1b h VAL 101 N 0.94 1.24 -0.13 -0.54 2.07 -0.85 -1.09 116.25 117.88 3g1b h VAL 101 Ca 0.22 -0.83 -0.01 0.00 0.82 0.00 0.00 66.70 66.90 3g1b h VAL 101 Cb 0.20 1.26 -0.01 0.00 -1.52 0.00 0.00 31.29 31.23 3g1b h VAL 101 CO -0.02 0.27 0.05 0.40 0.02 0.00 0.00 177.57 178.29 3g1b h ILE 102 N 0.26 1.17 -0.23 4.57 2.04 -1.02 0.17 117.51 124.47 3g1b h ILE 102 Ca 0.08 -0.50 0.06 0.00 1.00 0.00 0.00 64.86 65.49 3g1b h ILE 102 Cb 0.36 1.26 -0.06 0.00 -0.74 0.00 0.00 36.82 37.64 3g1b h ILE 102 CO 0.01 0.15 -0.17 -0.78 0.00 0.00 0.00 178.15 177.36 3g1b h ASP 103 N 0.04 -0.54 -0.26 1.72 3.58 -1.11 -0.51 116.42 119.34 3g1b h ASP 103 Ca 0.04 0.11 0.00 0.00 0.42 0.00 0.00 57.03 57.61 3g1b h ASP 103 Cb 0.20 0.28 -0.01 0.00 1.72 0.00 0.00 39.33 41.51 3g1b h ASP 103 CO -0.00 -0.21 0.17 -1.28 -2.88 0.00 0.00 179.24 175.04 3g1b h SER 104 N -0.16 0.31 -0.10 2.28 0.87 -0.97 -1.76 113.55 114.02 3g1b h SER 104 Ca 0.13 -0.03 -0.00 0.00 -1.23 0.00 0.00 61.79 60.66 3g1b h SER 104 Cb 0.36 -0.08 -0.00 0.00 -0.44 0.00 0.00 62.40 62.24 3g1b h SER 104 CO -0.33 0.25 0.06 0.00 -0.53 0.00 0.00 176.83 176.28 3g1b h ALA 105 N 1.08 0.13 -0.50 6.23 0.00 -0.29 -1.17 119.26 124.73 3g1b h ALA 105 Ca 0.10 -0.03 -0.09 0.00 0.00 0.00 0.00 54.91 54.89 3g1b h ALA 105 Cb -0.01 -0.04 -0.02 0.00 0.00 0.00 0.00 17.79 17.72 3g1b h ALA 105 CO -0.02 -0.36 -0.04 0.00 0.00 0.00 0.00 179.25 178.83 3g1b h ARG 106 N 0.10 0.87 0.00 0.00 2.47 -1.03 -0.59 114.38 116.20 3g1b h ARG 106 Ca 0.04 -0.27 0.00 0.00 -1.26 0.00 0.00 59.98 58.49 3g1b h ARG 106 Cb 0.03 -0.08 0.00 0.00 -1.65 0.00 0.00 29.97 28.27 3g1b h ARG 106 CO -0.01 0.89 0.00 0.00 0.56 0.00 0.00 179.97 181.41 3g1b h ARG 107 N 0.80 0.00 -0.49 0.04 3.08 -1.02 -0.46 114.38 116.32 3g1b h ARG 107 Ca 0.14 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.19 3g1b h ARG 107 Cb 0.53 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.58 3g1b h ARG 107 CO 0.03 0.00 0.00 0.72 -1.07 0.00 0.00 179.97 179.65 3g1b n HIS 108 N -2.88 0.65 -2.65 3.04 8.25 -0.47 -4.96 115.22 116.21 3g1b n HIS 108 Ca 0.00 -0.33 -0.12 0.00 -0.26 0.00 0.00 57.72 57.01 3g1b n HIS 108 Cb 0.23 0.00 0.02 0.00 1.12 0.00 0.00 29.99 31.36 3g1b n HIS 108 CO 0.00 0.00 0.00 1.04 0.64 0.00 0.00 176.34 178.02 3g1b n GLN 109 N 1.26 -2.59 -4.54 -0.41 3.00 -0.18 -5.03 117.38 108.89 3g1b n GLN 109 Ca 0.20 0.50 -0.25 0.00 -0.01 0.00 0.00 57.00 57.44 3g1b n GLN 109 Cb 0.53 -4.51 -0.14 0.00 0.00 0.00 0.00 30.24 26.12 3g1b n GLN 109 CO 0.00 0.00 0.00 -1.01 0.00 0.00 0.00 177.06 176.05 3g1b s HIS 110 N -2.87 1.73 -1.92 1.08 3.76 -0.33 -5.01 115.29 111.74 3g1b s HIS 110 Ca 0.16 -0.38 0.13 0.00 -0.15 0.00 0.00 55.06 54.81 3g1b s HIS 110 Cb -0.07 -1.02 0.37 0.00 1.11 0.00 0.00 32.58 32.98 3g1b s HIS 110 CO 0.19 0.11 1.30 -0.35 -0.85 0.00 0.00 174.74 175.14 3g1b n PRO 111 N 1.70 2.04 -1.38 8.40 -0.04 -1.26 -3.52 135.00 140.94 3g1b n PRO 111 Ca -0.18 -1.52 -0.54 0.00 -0.04 0.00 0.00 63.50 61.23 3g1b n PRO 111 Cb 0.53 -1.36 -0.08 0.00 -0.04 0.00 0.00 33.50 32.56 3g1b n PRO 111 CO 0.00 0.00 0.00 -0.11 -0.04 0.00 0.00 175.50 175.35 3g1b n LEU 112 N 0.70 0.70 -4.77 1.53 7.94 -1.26 -4.93 117.00 116.91 3g1b n LEU 112 Ca 0.14 0.97 -0.36 0.00 -1.11 0.00 0.00 56.01 55.65 3g1b n LEU 112 Cb 0.38 -0.73 -0.07 0.00 0.53 0.00 0.00 43.42 43.52 3g1b n LEU 112 CO 0.10 -0.95 -0.10 -1.58 -1.11 0.00 0.00 177.39 173.75 3g1b s GLN 113 N 1.74 4.02 -0.01 1.96 0.74 -1.26 -4.84 119.66 122.01 3g1b s GLN 113 Ca 0.83 -0.04 0.02 0.00 0.05 0.00 0.00 55.36 56.21 3g1b s GLN 113 Cb -1.18 -3.35 -0.00 0.00 1.10 0.00 0.00 33.01 29.58 3g1b s GLN 113 CO 0.61 0.42 -0.06 0.00 -0.55 0.00 0.00 175.29 175.72 3g1b n THR 115 N 3.00 0.00 -3.89 0.00 5.66 -0.52 -5.00 114.28 113.54 3g1b n THR 115 Ca -0.14 -0.89 -0.09 0.00 -3.05 0.00 0.00 64.05 59.88 3g1b n THR 115 Cb 0.57 0.61 -0.08 0.00 -1.55 0.00 0.00 70.33 69.87 3g1b n THR 115 CO 0.00 0.00 0.00 0.00 -3.05 0.00 0.00 175.07 172.02 3g1b s MET 116 N -2.34 0.71 0.02 1.09 0.23 -1.26 -0.49 119.30 117.25 3g1b s MET 116 Ca 0.14 -0.83 -0.07 0.00 -1.03 0.00 0.00 55.69 53.91 3g1b s MET 116 Cb -0.01 0.28 -0.00 0.00 -1.53 0.00 0.00 34.83 33.57 3g1b s MET 116 CO 0.10 -0.20 0.13 -1.21 -2.03 0.00 0.00 175.02 171.81 3g1b s GLU 117 N -3.14 0.53 0.28 3.16 2.02 -0.52 -4.97 118.70 116.05 3g1b s GLU 117 Ca -0.01 -0.52 -0.30 0.00 0.02 0.00 0.00 54.97 54.17 3g1b s GLU 117 Cb 0.02 0.22 -0.13 0.00 0.10 0.00 0.00 34.13 34.34 3g1b s GLU 117 CO -0.07 -0.13 1.42 1.17 0.02 0.00 0.00 175.26 177.67 3g1b n LYS 118 N 1.20 2.23 0.00 1.61 4.81 -1.26 -0.50 118.16 126.24 3g1b n LYS 118 Ca -0.22 0.79 0.15 0.00 -0.87 0.00 0.00 58.31 58.16 3g1b n LYS 118 Cb 0.57 -2.46 0.87 0.00 0.02 0.00 0.00 35.03 34.03 3g1b n LYS 118 CO 0.00 0.00 0.00 -3.47 1.17 0.00 0.00 177.40 175.10