#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3gax s PRO 13 N 0.00 3.60 0.20 1.61 0.02 -1.26 -4.73 135.00 134.44 3gax s PRO 13 Ca 0.00 1.76 0.08 0.00 0.02 0.00 0.00 61.00 62.86 3gax s PRO 13 Cb 0.00 -2.29 -0.05 0.00 0.02 0.00 0.00 34.50 32.19 3gax s PRO 13 CO 0.00 -0.68 -0.16 0.00 -0.33 0.00 0.00 177.00 175.84 3gax s MET 14 N -2.87 1.32 0.48 5.54 0.23 0.41 -4.94 119.30 119.47 3gax s MET 14 Ca 0.67 -1.54 -0.23 0.00 -1.03 0.00 0.00 55.69 53.55 3gax s MET 14 Cb -0.28 -1.19 -0.07 0.00 -1.53 0.00 0.00 34.83 31.76 3gax s MET 14 CO 0.33 0.21 1.29 -0.51 -2.03 0.00 0.00 175.02 174.32 3gax s ASP 15 N -3.15 5.83 0.28 -1.18 1.01 -1.26 -1.06 116.67 117.14 3gax s ASP 15 Ca 0.21 2.61 0.02 0.00 0.71 0.00 0.00 52.55 56.10 3gax s ASP 15 Cb -0.02 -2.63 -0.03 0.00 1.01 0.00 0.00 42.92 41.25 3gax s ASP 15 CO 0.07 -1.17 0.26 0.00 0.21 0.00 0.00 175.17 174.54 3gax s ALA 16 N -1.36 1.39 0.07 5.23 0.00 -0.54 -4.71 121.76 121.84 3gax s ALA 16 Ca 0.65 -1.82 -0.06 0.00 0.00 0.00 0.00 51.96 50.73 3gax s ALA 16 Cb -0.36 1.39 -0.02 0.00 0.00 0.00 0.00 23.12 24.13 3gax s ALA 16 CO 0.45 -0.66 0.10 -1.54 0.00 0.00 0.00 175.76 174.11 3gax s SER 17 N -3.27 0.26 0.32 0.00 1.04 -1.26 -4.37 113.70 106.42 3gax s SER 17 Ca 0.38 -0.79 0.24 0.00 0.48 0.00 0.00 55.95 56.26 3gax s SER 17 Cb 0.03 0.29 1.14 0.00 0.10 0.00 0.00 66.02 67.58 3gax s SER 17 CO 0.20 -0.68 1.74 -0.37 0.98 0.00 0.00 173.24 175.11 3gax h VAL 18 N 2.90 0.00 -0.00 5.02 -1.51 -1.95 -0.95 116.25 119.76 3gax h VAL 18 Ca -0.34 -0.15 0.00 0.00 -1.23 0.00 0.00 66.70 64.98 3gax h VAL 18 Cb 1.18 0.82 -0.00 0.00 -2.13 0.00 0.00 31.29 31.15 3gax h VAL 18 CO 0.60 0.00 0.01 -0.33 -1.23 0.00 0.00 177.57 176.62 3gax h GLU 19 N 0.00 0.00 -6.32 5.19 5.08 -2.00 -3.40 114.58 113.13 3gax h GLU 19 Ca 0.00 0.00 -0.55 0.00 -1.00 0.00 0.00 59.36 57.81 3gax h GLU 19 Cb 0.22 0.00 -0.03 0.00 0.50 0.00 0.00 28.75 29.44 3gax h GLU 19 CO 0.00 0.00 0.53 -1.21 -1.00 0.00 0.00 179.01 177.33 3gax s GLU 20 N -4.27 4.45 0.24 2.33 2.02 -0.36 -4.94 118.70 118.16 3gax s GLU 20 Ca -0.05 1.45 -0.09 0.00 0.02 0.00 0.00 54.97 56.30 3gax s GLU 20 Cb 0.13 -3.51 0.37 0.00 0.10 0.00 0.00 34.13 31.22 3gax s GLU 20 CO 0.44 -0.25 1.62 1.49 0.02 0.00 0.00 175.26 178.58 3gax h GLU 21 N 7.04 0.04 -0.88 1.61 4.57 -1.88 -1.65 114.58 123.43 3gax h GLU 21 Ca -0.35 -0.00 -0.02 0.00 -1.18 0.00 0.00 59.36 57.81 3gax h GLU 21 Cb 1.17 -0.01 -0.04 0.00 -0.16 0.00 0.00 28.75 29.71 3gax h GLU 21 CO 0.83 0.03 0.48 0.78 -1.18 0.00 0.00 179.01 179.95 3gax h GLY 22 N 0.05 1.32 0.95 1.92 0.00 -1.94 -0.35 103.07 105.02 3gax h GLY 22 Ca 0.38 -0.60 -0.02 0.00 0.00 0.00 0.00 47.33 47.09 3gax h GLY 22 CO -0.71 0.58 0.19 -2.08 0.00 0.00 0.00 176.54 174.51 3gax h VAL 23 N 1.24 1.19 -0.87 4.60 2.07 -1.71 0.72 116.25 123.48 3gax h VAL 23 Ca 0.31 -0.55 -0.03 0.00 0.82 0.00 0.00 66.70 67.26 3gax h VAL 23 Cb 0.03 0.78 -0.04 0.00 -1.52 0.00 0.00 31.29 30.54 3gax h VAL 23 CO -0.05 0.20 0.43 -0.09 0.02 0.00 0.00 177.57 178.09 3gax h ARG 24 N 0.53 1.24 -0.34 1.57 1.12 -0.73 0.96 114.38 118.74 3gax h ARG 24 Ca 0.14 -0.17 -0.09 0.00 -1.11 0.00 0.00 59.98 58.75 3gax h ARG 24 Cb 0.15 -0.23 -0.01 0.00 -0.01 0.00 0.00 29.97 29.87 3gax h ARG 24 CO -0.02 0.94 -0.14 0.00 -3.11 0.00 0.00 179.97 177.64 3gax h ARG 25 N 1.23 0.70 -0.82 0.20 3.08 -0.88 -1.37 114.38 116.51 3gax h ARG 25 Ca 0.30 -0.30 0.00 0.00 0.07 0.00 0.00 59.98 60.05 3gax h ARG 25 Cb 0.10 -0.02 -0.04 0.00 0.08 0.00 0.00 29.97 30.08 3gax h ARG 25 CO -0.04 0.89 0.51 0.00 -1.07 0.00 0.00 179.97 180.26 3gax h ALA 26 N 0.79 1.04 -0.07 0.04 0.00 -0.37 -1.30 119.26 119.38 3gax h ALA 26 Ca 0.08 -0.08 -0.00 0.00 0.00 0.00 0.00 54.91 54.91 3gax h ALA 26 Cb 0.67 -0.33 -0.00 0.00 0.00 0.00 0.00 17.79 18.13 3gax h ALA 26 CO 0.05 0.49 0.04 1.25 0.00 0.00 0.00 179.25 181.07 3gax h LEU 27 N 1.12 0.09 -0.55 0.00 5.85 -0.57 0.23 115.31 121.49 3gax h LEU 27 Ca 0.30 -0.10 -0.04 0.00 0.84 0.00 0.00 57.88 58.87 3gax h LEU 27 Cb -0.08 -0.02 -0.02 0.00 0.37 0.00 0.00 40.66 40.91 3gax h LEU 27 CO -0.06 0.17 0.17 0.44 -0.34 0.00 0.00 178.44 178.82 3gax h ASP 28 N 0.01 0.80 -0.05 1.25 3.32 -1.11 -0.63 116.42 120.00 3gax h ASP 28 Ca 0.02 -0.21 -0.00 0.00 0.02 0.00 0.00 57.03 56.87 3gax h ASP 28 Cb 0.10 -0.21 -0.00 0.00 0.22 0.00 0.00 39.33 39.44 3gax h ASP 28 CO -0.00 0.80 0.03 0.15 -1.72 0.00 0.00 179.24 178.50 3gax h PHE 29 N 0.76 0.07 -0.49 4.55 3.57 -1.01 0.66 116.94 125.04 3gax h PHE 29 Ca 0.18 0.00 -0.03 0.00 3.53 0.00 0.00 57.97 61.65 3gax h PHE 29 Cb 0.29 -0.02 -0.02 0.00 2.79 0.00 0.00 35.95 38.98 3gax h PHE 29 CO 0.02 0.08 0.20 0.00 -2.23 0.00 0.00 178.31 176.37 3gax h ALA 30 N 0.99 0.64 -0.62 2.41 0.00 -0.43 -0.67 119.26 121.57 3gax h ALA 30 Ca 0.02 -0.15 -0.00 0.00 0.00 0.00 0.00 54.91 54.77 3gax h ALA 30 Cb 0.03 -0.19 -0.03 0.00 0.00 0.00 0.00 17.79 17.59 3gax h ALA 30 CO -0.00 0.25 0.38 0.28 0.00 0.00 0.00 179.25 180.16 3gax h VAL 31 N 0.65 1.18 -0.56 0.00 2.07 -1.08 -0.96 116.25 117.56 3gax h VAL 31 Ca 0.16 -0.39 0.09 0.00 0.82 0.00 0.00 66.70 67.38 3gax h VAL 31 Cb 0.19 0.32 -0.07 0.00 -1.52 0.00 0.00 31.29 30.21 3gax h VAL 31 CO -0.01 0.18 0.17 1.23 0.02 0.00 0.00 177.57 179.16 3gax h GLY 32 N 0.85 0.74 0.88 2.17 0.00 -0.49 -0.31 103.07 106.91 3gax h GLY 32 Ca 0.22 -0.08 -0.03 0.00 0.00 0.00 0.00 47.33 47.44 3gax h GLY 32 CO -0.04 -0.04 0.05 0.83 0.00 0.00 0.00 176.54 177.34 3gax h GLU 33 N 0.33 0.46 -0.51 4.80 4.39 -0.87 0.37 114.58 123.55 3gax h GLU 33 Ca 0.28 -0.12 0.10 0.00 0.34 0.00 0.00 59.36 59.96 3gax h GLU 33 Cb 0.36 -0.06 -0.10 0.00 -0.10 0.00 0.00 28.75 28.85 3gax h GLU 33 CO -0.31 0.57 -0.20 -0.92 -1.16 0.00 0.00 179.01 176.99 3gax h TYR 34 N 0.28 -0.48 -0.25 4.33 5.03 -0.84 -0.83 116.97 124.22 3gax h TYR 34 Ca 0.09 0.05 -0.10 0.00 2.58 0.00 0.00 58.73 61.35 3gax h TYR 34 Cb 0.33 0.29 -0.00 0.00 1.55 0.00 0.00 36.73 38.89 3gax h TYR 34 CO 0.02 -0.28 -0.23 -0.91 -1.32 0.00 0.00 178.16 175.43 3gax h ASN 35 N -0.08 0.64 -0.81 -2.11 2.35 -0.84 -1.70 115.58 113.04 3gax h ASN 35 Ca 0.24 -0.47 0.14 0.00 -0.55 0.00 0.00 56.30 55.66 3gax h ASN 35 Cb 0.45 -0.18 -0.09 0.00 0.05 0.00 0.00 38.32 38.55 3gax h ASN 35 CO -0.56 0.98 0.39 0.50 -1.65 0.00 0.00 177.43 177.09 3gax h LYS 36 N 0.32 0.56 0.09 0.81 3.64 -0.65 -2.72 116.57 118.61 3gax h LYS 36 Ca 0.04 -0.03 -0.25 0.00 -1.27 0.00 0.00 60.65 59.13 3gax h LYS 36 Cb 0.79 -0.13 0.00 0.00 -0.41 0.00 0.00 32.23 32.48 3gax h LYS 36 CO 0.06 0.37 -1.14 0.00 -2.27 0.00 0.00 179.45 176.47 3gax h ALA 37 N 1.54 0.20 -2.88 5.00 0.00 -0.90 -3.46 119.26 118.75 3gax h ALA 37 Ca 0.44 -0.84 -0.55 0.00 0.00 0.00 0.00 54.91 53.96 3gax h ALA 37 Cb 0.61 -0.01 0.16 0.00 0.00 0.00 0.00 17.79 18.54 3gax h ALA 37 CO -0.36 0.96 0.45 0.45 0.00 0.00 0.00 179.25 180.74 3gax s SER 38 N -7.09 4.33 0.00 0.00 0.15 -0.66 -4.95 113.70 105.48 3gax s SER 38 Ca -0.04 2.50 0.25 0.00 0.70 0.00 0.00 55.95 59.35 3gax s SER 38 Cb 0.08 -2.60 0.41 0.00 -1.71 0.00 0.00 66.02 62.19 3gax s SER 38 CO 0.87 -2.18 1.34 0.59 1.20 0.00 0.00 173.24 175.07 3gax n ASN 39 N -2.36 1.15 -4.63 5.45 3.02 -1.26 -4.93 115.26 111.69 3gax n ASN 39 Ca 0.15 -0.92 -0.45 0.00 -0.03 0.00 0.00 54.58 53.33 3gax n ASN 39 Cb 0.49 0.35 -0.02 0.00 -0.61 0.00 0.00 39.78 39.98 3gax n ASN 39 CO 0.00 0.00 0.00 -0.67 -2.62 0.00 0.00 177.26 173.97 3gax n ASP 40 N -0.79 2.05 0.07 6.41 -0.08 -1.26 -4.86 116.55 118.10 3gax n ASP 40 Ca 0.09 1.16 0.11 0.00 -1.51 0.00 0.00 54.79 54.65 3gax n ASP 40 Cb 0.37 -1.35 0.45 0.00 2.34 0.00 0.00 41.12 42.93 3gax n ASP 40 CO 0.00 0.00 0.00 0.23 0.12 0.00 0.00 177.20 177.55 3gax n MET 41 N 1.37 0.14 -4.38 -0.67 2.81 -1.26 -4.87 117.12 110.25 3gax n MET 41 Ca 0.11 0.26 -0.26 0.00 -1.81 0.00 0.00 57.70 55.99 3gax n MET 41 Cb 0.31 -1.71 -0.11 0.00 -0.71 0.00 0.00 33.22 31.00 3gax n MET 41 CO 0.00 0.00 0.00 0.71 1.51 0.00 0.00 175.97 178.19 3gax s TYR 42 N -3.14 2.42 0.13 2.03 2.02 -1.26 -1.42 117.35 118.12 3gax s TYR 42 Ca 0.08 -0.31 -0.30 0.00 -0.37 0.00 0.00 57.07 56.17 3gax s TYR 42 Cb 0.12 -1.17 -0.06 0.00 -0.40 0.00 0.00 41.96 40.44 3gax s TYR 42 CO 0.44 0.53 0.99 -1.01 -1.57 0.00 0.00 175.55 174.93 3gax s HIS 43 N -1.80 3.77 0.04 2.71 3.76 0.23 -4.75 115.29 119.25 3gax s HIS 43 Ca 0.23 1.75 0.03 0.00 -0.15 0.00 0.00 55.06 56.92 3gax s HIS 43 Cb -0.08 -3.11 -0.04 0.00 1.11 0.00 0.00 32.58 30.47 3gax s HIS 43 CO 0.12 0.01 0.02 -1.12 -0.85 0.00 0.00 174.74 172.93 3gax s SER 44 N -0.05 5.20 0.11 1.40 0.01 -1.26 -1.16 113.70 117.94 3gax s SER 44 Ca 0.47 -0.05 0.03 0.00 1.31 0.00 0.00 55.95 57.72 3gax s SER 44 Cb -0.25 -1.34 -0.04 0.00 0.21 0.00 0.00 66.02 64.60 3gax s SER 44 CO 0.31 0.23 -0.09 -0.13 0.41 0.00 0.00 173.24 173.97 3gax s ARG 45 N -1.93 0.89 -0.30 12.44 0.52 -0.91 -4.92 118.95 124.75 3gax s ARG 45 Ca 0.23 -1.28 -0.29 0.00 -0.52 0.00 0.00 55.73 53.87 3gax s ARG 45 Cb -0.12 -0.44 -0.01 0.00 0.52 0.00 0.00 34.95 34.90 3gax s ARG 45 CO 0.15 0.05 1.45 0.00 0.02 0.00 0.00 175.30 176.97 3gax s ALA 46 N -3.02 3.24 -0.90 2.13 0.00 -1.26 -1.19 121.76 120.76 3gax s ALA 46 Ca 0.10 0.18 0.25 0.00 0.00 0.00 0.00 51.96 52.49 3gax s ALA 46 Cb 0.01 -3.85 0.58 0.00 0.00 0.00 0.00 23.12 19.87 3gax s ALA 46 CO -0.01 -2.00 1.48 0.00 0.00 0.00 0.00 175.76 175.22 3gax s GLN 48 N -3.05 0.45 -0.40 0.00 0.74 -1.15 -4.99 119.66 111.25 3gax s GLN 48 Ca 0.10 0.77 -0.17 0.00 0.05 0.00 0.00 55.36 56.12 3gax s GLN 48 Cb 0.16 0.06 0.01 0.00 1.10 0.00 0.00 33.01 34.35 3gax s GLN 48 CO 0.68 -0.13 0.41 0.08 -0.55 0.00 0.00 175.29 175.77 3gax s VAL 49 N 1.11 5.12 -0.14 1.34 1.01 -1.26 -1.04 120.40 126.54 3gax s VAL 49 Ca -0.07 -0.28 -0.21 0.00 0.00 0.00 0.00 61.98 61.42 3gax s VAL 49 Cb -0.07 -3.98 -0.25 0.00 0.00 0.00 0.00 36.38 32.09 3gax s VAL 49 CO -0.10 -0.34 0.53 0.58 0.00 0.00 0.00 175.10 175.77 3gax h VAL 50 N 5.68 1.21 -2.57 2.92 2.07 -1.05 -3.48 116.25 121.03 3gax h VAL 50 Ca -0.27 -2.33 -0.10 0.00 0.82 0.00 0.00 66.70 64.82 3gax h VAL 50 Cb 1.12 2.76 -0.23 0.00 -1.52 0.00 0.00 31.29 33.42 3gax h VAL 50 CO 0.77 0.56 -0.14 -0.60 0.02 0.00 0.00 177.57 178.18 3gax s ARG 51 N -2.38 0.61 -0.05 1.57 3.52 -0.93 -5.00 118.95 116.29 3gax s ARG 51 Ca -0.22 0.58 0.01 0.00 -0.13 0.00 0.00 55.73 55.97 3gax s ARG 51 Cb 0.03 0.29 0.02 0.00 -1.56 0.00 0.00 34.95 33.73 3gax s ARG 51 CO 0.70 -0.09 -0.05 0.00 -0.81 0.00 0.00 175.30 175.05 3gax s ALA 52 N 0.03 0.75 0.06 6.12 0.00 -1.26 -0.18 121.76 127.28 3gax s ALA 52 Ca -0.02 -0.11 0.00 0.00 0.00 0.00 0.00 51.96 51.83 3gax s ALA 52 Cb -0.03 -0.47 -0.04 0.00 0.00 0.00 0.00 23.12 22.58 3gax s ALA 52 CO 0.02 -0.05 -0.05 1.03 0.00 0.00 0.00 175.76 176.71 3gax s ARG 53 N 0.99 0.63 0.13 0.00 0.52 -0.48 -1.47 118.95 119.27 3gax s ARG 53 Ca -0.10 -1.13 -0.07 0.00 -0.52 0.00 0.00 55.73 53.91 3gax s ARG 53 Cb -0.14 0.01 -0.01 0.00 0.52 0.00 0.00 34.95 35.32 3gax s ARG 53 CO -0.00 -0.05 0.20 -1.59 0.02 0.00 0.00 175.30 173.87 3gax s LYS 54 N -3.31 0.98 -0.07 3.54 -2.85 -0.23 -0.92 119.74 116.88 3gax s LYS 54 Ca 0.04 -1.14 -0.03 0.00 -1.00 0.00 0.00 55.97 53.84 3gax s LYS 54 Cb 0.03 0.33 0.04 0.00 -2.06 0.00 0.00 37.83 36.17 3gax s LYS 54 CO -0.06 -0.32 0.15 -1.14 0.10 0.00 0.00 175.35 174.07 3gax s GLN 55 N -3.94 0.06 -0.33 1.78 0.74 -0.21 -0.44 119.66 117.32 3gax s GLN 55 Ca 0.13 0.45 -0.26 0.00 0.05 0.00 0.00 55.36 55.73 3gax s GLN 55 Cb 0.05 -0.23 0.01 0.00 1.10 0.00 0.00 33.01 33.94 3gax s GLN 55 CO -0.04 -0.23 0.95 0.42 -0.55 0.00 0.00 175.29 175.83 3gax s ILE 56 N 1.69 4.62 0.00 -2.34 -1.09 -1.26 -0.61 121.20 122.20 3gax s ILE 56 Ca -0.03 1.43 0.00 0.00 -2.23 0.00 0.00 60.65 59.81 3gax s ILE 56 Cb -0.12 -4.31 0.00 0.00 -1.58 0.00 0.00 42.46 36.45 3gax s ILE 56 CO -0.06 -0.43 0.00 1.33 -1.23 0.00 0.00 174.94 174.56 3gax n VAL 57 N 5.80 0.00 -2.57 2.92 0.24 -1.26 -4.93 118.33 118.52 3gax n VAL 57 Ca 0.08 0.00 -0.43 0.00 -2.04 0.00 0.00 64.34 61.95 3gax n VAL 57 Cb 0.48 0.00 0.00 0.00 -1.47 0.00 0.00 33.84 32.85 3gax n VAL 57 CO 0.00 0.00 0.00 0.00 -2.14 0.00 0.00 176.83 174.69 3gax n ALA 58 N -3.00 4.72 0.00 2.33 0.00 -1.26 -4.80 120.51 118.50 3gax n ALA 58 Ca 0.00 -4.26 0.00 0.00 0.00 0.00 0.00 53.44 49.18 3gax n ALA 58 Cb 0.00 -3.04 0.00 0.00 0.00 0.00 0.00 19.45 16.41 3gax n ALA 58 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 3gax n GLY 59 N 3.43 0.59 2.81 0.00 0.00 -1.26 -4.91 105.19 105.85 3gax n GLY 59 Ca 0.39 -2.25 -0.18 0.00 0.00 0.00 0.00 46.02 43.97 3gax n GLY 59 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 3gax s VAL 60 N -0.26 0.24 -0.22 1.61 1.01 0.52 -4.47 120.40 118.83 3gax s VAL 60 Ca 0.00 0.08 -0.11 0.00 0.00 0.00 0.00 61.98 61.95 3gax s VAL 60 Cb 0.00 -0.34 -0.05 0.00 0.00 0.00 0.00 36.38 35.99 3gax s VAL 60 CO 0.00 0.17 0.16 0.20 0.00 0.00 0.00 175.10 175.64 3gax s ASN 61 N 1.20 6.18 -0.16 3.32 0.01 0.22 -1.20 114.94 124.50 3gax s ASN 61 Ca -0.07 0.19 -0.07 0.00 -0.71 0.00 0.00 52.86 52.20 3gax s ASN 61 Cb -0.13 -2.11 -0.04 0.00 0.41 0.00 0.00 41.25 39.38 3gax s ASN 61 CO -0.02 0.10 0.08 -0.31 -1.51 0.00 0.00 177.10 175.44 3gax s TYR 62 N 0.78 3.33 -0.28 2.20 2.02 -0.01 -1.04 117.35 124.35 3gax s TYR 62 Ca 0.09 0.22 -0.01 0.00 -0.37 0.00 0.00 57.07 56.99 3gax s TYR 62 Cb -0.13 -2.03 0.04 0.00 -0.40 0.00 0.00 41.96 39.45 3gax s TYR 62 CO 0.02 0.34 -0.03 -0.06 -1.57 0.00 0.00 175.55 174.25 3gax s PHE 63 N -0.08 3.21 -0.10 2.71 0.08 -0.10 -0.91 117.98 122.79 3gax s PHE 63 Ca 0.08 -1.83 0.02 0.00 0.12 0.00 0.00 56.93 55.32 3gax s PHE 63 Cb -0.12 -2.07 0.01 0.00 -0.57 0.00 0.00 43.02 40.27 3gax s PHE 63 CO 0.01 -0.79 -0.16 -0.51 -0.10 0.00 0.00 175.22 173.67 3gax s LEU 64 N 1.26 1.77 -0.20 -0.37 1.43 -0.06 -1.39 118.68 121.12 3gax s LEU 64 Ca -0.04 -0.42 -0.03 0.00 -1.03 0.00 0.00 54.13 52.60 3gax s LEU 64 Cb -0.19 -1.09 -0.01 0.00 0.03 0.00 0.00 46.19 44.93 3gax s LEU 64 CO -0.02 0.04 -0.06 -1.81 0.23 0.00 0.00 176.35 174.73 3gax s ASP 65 N 0.81 4.31 0.14 2.29 1.01 0.74 -0.55 116.67 125.43 3gax s ASP 65 Ca -0.10 -0.35 -0.01 0.00 0.71 0.00 0.00 52.55 52.80 3gax s ASP 65 Cb -0.16 -1.72 -0.04 0.00 1.01 0.00 0.00 42.92 42.01 3gax s ASP 65 CO 0.01 0.04 0.07 0.68 0.21 0.00 0.00 175.17 176.18 3gax s VAL 66 N 1.14 0.08 -0.17 -1.27 -7.23 -0.03 -0.35 120.40 112.56 3gax s VAL 66 Ca 0.02 -1.92 -0.03 0.00 -1.81 0.00 0.00 61.98 58.24 3gax s VAL 66 Cb -0.15 -2.13 -0.02 0.00 0.56 0.00 0.00 36.38 34.65 3gax s VAL 66 CO -0.01 -0.38 -0.06 -1.61 -0.31 0.00 0.00 175.10 172.73 3gax s GLU 67 N -4.07 3.48 -0.09 4.82 2.02 -0.21 -0.56 118.70 124.10 3gax s GLU 67 Ca 0.27 -0.60 -0.02 0.00 0.02 0.00 0.00 54.97 54.64 3gax s GLU 67 Cb 0.07 -2.88 -0.03 0.00 0.10 0.00 0.00 34.13 31.39 3gax s GLU 67 CO 0.04 0.06 -0.01 -0.51 0.02 0.00 0.00 175.26 174.86 3gax s LEU 68 N 0.80 3.49 0.01 1.80 1.43 0.00 -1.04 118.68 125.18 3gax s LEU 68 Ca -0.02 0.09 0.02 0.00 -1.03 0.00 0.00 54.13 53.19 3gax s LEU 68 Cb -0.15 -1.80 -0.01 0.00 0.03 0.00 0.00 46.19 44.26 3gax s LEU 68 CO 0.02 0.35 -0.07 0.00 0.23 0.00 0.00 176.35 176.87 3gax s ARG 70 N -0.51 3.74 0.44 0.00 0.52 -0.15 -2.14 118.95 120.85 3gax s ARG 70 Ca -0.00 1.84 0.06 0.00 -0.52 0.00 0.00 55.73 57.11 3gax s ARG 70 Cb -0.04 -2.44 -0.04 0.00 0.52 0.00 0.00 34.95 32.95 3gax s ARG 70 CO -0.00 -0.58 0.16 0.95 0.02 0.00 0.00 175.30 175.84 3gax s THR 71 N -1.50 2.03 -0.77 0.02 -4.23 -0.31 -2.13 115.64 108.75 3gax s THR 71 Ca 0.63 -1.76 0.26 0.00 -1.18 0.00 0.00 61.69 59.65 3gax s THR 71 Cb -0.30 -2.79 0.27 0.00 1.34 0.00 0.00 72.50 71.01 3gax s THR 71 CO 0.37 0.00 1.77 0.35 -0.54 0.00 0.00 174.62 176.57 3gax n THR 72 N -1.26 0.50 -2.38 3.99 -2.24 -0.79 -4.52 114.28 107.58 3gax n THR 72 Ca -0.04 -0.24 -0.41 0.00 -2.27 0.00 0.00 64.05 61.08 3gax n THR 72 Cb 0.65 -0.54 -0.03 0.00 -2.10 0.00 0.00 70.33 68.30 3gax n THR 72 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 3gax s THR 74 N 0.22 4.56 0.40 0.00 -4.23 -1.26 -0.60 115.64 114.72 3gax s THR 74 Ca 0.54 1.14 0.06 0.00 -1.18 0.00 0.00 61.69 62.26 3gax s THR 74 Cb -0.32 -3.75 0.25 0.00 1.34 0.00 0.00 72.50 70.02 3gax s THR 74 CO 0.35 -0.78 2.03 0.11 -0.54 0.00 0.00 174.62 175.78 3gax h LYS 75 N 0.65 0.55 -0.49 3.99 1.57 -1.53 -3.21 116.57 118.10 3gax h LYS 75 Ca -0.46 -0.05 -0.08 0.00 -1.87 0.00 0.00 60.65 58.19 3gax h LYS 75 Cb 1.19 -0.12 -0.02 0.00 0.08 0.00 0.00 32.23 33.36 3gax h LYS 75 CO 0.62 0.40 -0.01 1.79 -0.57 0.00 0.00 179.45 181.68 3gax h THR 76 N 0.56 1.26 -3.57 -0.16 1.35 -1.93 -3.45 112.91 106.97 3gax h THR 76 Ca 0.15 -1.08 -0.52 0.00 -0.55 0.00 0.00 66.41 64.41 3gax h THR 76 Cb -0.00 0.99 -0.03 0.00 -1.73 0.00 0.00 68.15 67.38 3gax h THR 76 CO -0.03 0.38 0.03 0.00 -0.25 0.00 0.00 175.52 175.65 3gax s GLN 77 N -5.00 4.02 0.44 4.72 1.03 -1.21 -5.02 119.66 118.63 3gax s GLN 77 Ca -0.12 0.61 -0.26 0.00 0.04 0.00 0.00 55.36 55.63 3gax s GLN 77 Cb 0.12 -2.66 -0.09 0.00 0.03 0.00 0.00 33.01 30.41 3gax s GLN 77 CO 0.82 0.30 1.44 -2.14 -2.54 0.00 0.00 175.29 173.17 3gax s PRO 78 N -2.55 3.76 0.00 9.60 0.02 -1.26 -4.84 135.00 139.73 3gax s PRO 78 Ca 0.48 2.45 0.00 0.00 0.02 0.00 0.00 61.00 63.94 3gax s PRO 78 Cb -0.13 -2.71 0.00 0.00 0.02 0.00 0.00 34.50 31.68 3gax s PRO 78 CO 0.19 -0.77 0.00 0.09 -0.33 0.00 0.00 177.00 176.19 3gax n ASN 79 N -0.08 0.00 0.00 2.53 4.13 -1.26 -5.08 115.26 115.50 3gax n ASN 79 Ca 0.04 -0.19 0.00 0.00 1.68 0.00 0.00 54.58 56.12 3gax n ASN 79 Cb 0.41 0.00 0.00 0.00 -1.54 0.00 0.00 39.78 38.65 3gax n ASN 79 CO 0.00 0.00 0.00 -3.20 0.28 0.00 0.00 177.26 174.34 3gax n ASN 82 N -0.56 0.00 -4.56 6.41 2.85 -1.26 -5.14 115.26 113.00 3gax n ASN 82 Ca 0.00 0.00 -0.63 0.00 -0.11 0.00 0.00 54.58 53.84 3gax n ASN 82 Cb 0.00 0.00 -0.09 0.00 1.24 0.00 0.00 39.78 40.93 3gax n ASN 82 CO 0.00 0.00 0.00 0.00 -2.11 0.00 0.00 177.26 175.15 3gax s PRO 84 N 1.91 3.93 0.20 0.00 0.04 -1.26 -4.74 135.00 135.09 3gax s PRO 84 Ca 0.98 0.79 -0.30 0.00 0.04 0.00 0.00 61.00 62.51 3gax s PRO 84 Cb -1.39 -2.25 -0.08 0.00 0.04 0.00 0.00 34.50 30.82 3gax s PRO 84 CO 0.72 -0.12 1.05 -0.06 0.04 0.00 0.00 177.00 178.62 3gax s PHE 85 N -2.43 3.70 0.26 0.56 0.08 -1.26 -1.88 117.98 117.02 3gax s PHE 85 Ca 0.56 1.72 -0.30 0.00 0.12 0.00 0.00 56.93 59.03 3gax s PHE 85 Cb -0.10 -3.19 -0.14 0.00 -0.57 0.00 0.00 43.02 39.03 3gax s PHE 85 CO 0.28 -0.26 1.28 0.72 -0.10 0.00 0.00 175.22 177.13 3gax n HIS 86 N 1.99 1.92 0.05 0.36 8.25 -0.91 -4.92 115.22 121.97 3gax n HIS 86 Ca 0.01 0.54 -0.12 0.00 -0.26 0.00 0.00 57.72 57.89 3gax n HIS 86 Cb 0.46 -2.39 -0.13 0.00 1.12 0.00 0.00 29.99 29.05 3gax n HIS 86 CO 0.00 0.00 0.00 0.38 0.64 0.00 0.00 176.34 177.36 3gax h ASP 87 N 3.34 0.19 -3.17 0.41 2.03 -1.94 -3.42 116.42 113.86 3gax h ASP 87 Ca -0.44 -0.25 -0.56 0.00 -0.73 0.00 0.00 57.03 55.05 3gax h ASP 87 Cb 1.30 -0.06 -0.04 0.00 -0.83 0.00 0.00 39.33 39.69 3gax h ASP 87 CO 0.69 1.20 0.66 -1.10 -1.03 0.00 0.00 179.24 179.67 3gax s GLN 88 N -2.65 4.36 0.26 4.15 -0.21 -1.26 -4.93 119.66 119.38 3gax s GLN 88 Ca -0.04 1.44 -0.02 0.00 0.02 0.00 0.00 55.36 56.77 3gax s GLN 88 Cb 0.08 -3.58 0.52 0.00 1.00 0.00 0.00 33.01 31.03 3gax s GLN 88 CO 0.84 -0.43 1.75 -1.35 -2.12 0.00 0.00 175.29 173.98 3gax h PRO 89 N 7.30 0.56 -0.06 2.91 0.11 -1.98 0.22 132.00 141.05 3gax h PRO 89 Ca -0.28 -0.03 0.02 0.00 0.11 0.00 0.00 66.00 65.81 3gax h PRO 89 Cb 1.13 -0.13 -0.00 0.00 0.11 0.00 0.00 31.00 32.11 3gax h PRO 89 CO 0.90 0.37 0.06 1.12 -0.21 0.00 0.00 178.00 180.24 3gax h HIS 90 N 0.57 0.00 0.00 0.65 2.07 -1.99 -0.48 115.15 115.97 3gax h HIS 90 Ca 0.46 0.00 -0.33 0.00 -2.85 0.00 0.00 60.37 57.65 3gax h HIS 90 Cb 0.66 0.00 -0.06 0.00 2.57 0.00 0.00 27.41 30.58 3gax h HIS 90 CO -0.11 0.00 -2.23 1.28 -3.07 0.00 0.00 177.93 173.80 3gax n LEU 91 N -3.93 0.70 -0.10 6.12 4.77 -0.55 -4.42 117.00 119.59 3gax n LEU 91 Ca -0.02 -0.03 -0.09 0.00 -0.03 0.00 0.00 56.01 55.85 3gax n LEU 91 Cb 0.16 0.15 -0.02 0.00 -2.33 0.00 0.00 43.42 41.38 3gax n LEU 91 CO 0.28 0.54 0.97 0.50 -1.33 0.00 0.00 177.39 178.36 3gax h LYS 92 N 0.00 0.44 -6.62 3.23 3.64 -0.37 -3.41 116.57 113.48 3gax h LYS 92 Ca -0.49 -0.04 -0.52 0.00 -1.27 0.00 0.00 60.65 58.33 3gax h LYS 92 Cb 2.02 -0.09 -0.03 0.00 -0.41 0.00 0.00 32.23 33.72 3gax h LYS 92 CO 0.00 0.34 -0.95 0.54 -2.27 0.00 0.00 179.45 177.12 3gax n ARG 93 N -4.82 -1.55 -1.65 1.90 1.74 -0.21 -0.98 116.66 111.09 3gax n ARG 93 Ca -0.01 0.29 -0.46 0.00 -0.77 0.00 0.00 57.85 56.89 3gax n ARG 93 Cb 0.06 -3.75 -0.04 0.00 -1.02 0.00 0.00 32.46 27.71 3gax n ARG 93 CO 0.00 0.00 0.00 1.17 -1.52 0.00 0.00 177.63 177.28 3gax n LYS 94 N -4.54 1.89 -4.85 5.56 4.81 -1.26 -4.68 118.16 115.10 3gax n LYS 94 Ca -0.20 0.68 -0.25 0.00 -0.87 0.00 0.00 58.31 57.67 3gax n LYS 94 Cb 0.63 -2.36 -0.15 0.00 0.02 0.00 0.00 35.03 33.17 3gax n LYS 94 CO 0.00 0.00 0.00 0.00 1.17 0.00 0.00 177.40 178.57 3gax s ALA 95 N 0.36 1.58 -0.14 3.14 0.00 -0.46 -3.00 121.76 123.23 3gax s ALA 95 Ca 0.75 -0.85 -0.20 0.00 0.00 0.00 0.00 51.96 51.66 3gax s ALA 95 Cb -0.71 -0.38 -0.03 0.00 0.00 0.00 0.00 23.12 21.99 3gax s ALA 95 CO 0.45 0.38 0.58 0.12 0.00 0.00 0.00 175.76 177.29 3gax s PHE 96 N -0.51 3.47 -0.01 0.00 5.99 0.45 -0.82 117.98 126.55 3gax s PHE 96 Ca 0.07 0.97 0.05 0.00 0.00 0.00 0.00 56.93 58.03 3gax s PHE 96 Cb -0.07 -2.69 -0.01 0.00 0.00 0.00 0.00 43.02 40.24 3gax s PHE 96 CO -0.00 0.03 -0.18 0.00 -0.00 0.00 0.00 175.22 175.06 3gax s SER 98 N -0.44 3.61 0.01 0.00 0.01 -0.02 -0.85 113.70 116.02 3gax s SER 98 Ca 0.07 -0.46 0.05 0.00 1.31 0.00 0.00 55.95 56.92 3gax s SER 98 Cb -0.07 -1.54 -0.03 0.00 0.21 0.00 0.00 66.02 64.59 3gax s SER 98 CO -0.01 0.12 -0.13 -0.36 0.41 0.00 0.00 173.24 173.27 3gax s PHE 99 N 0.59 2.70 -0.16 2.43 0.08 0.29 -1.61 117.98 122.31 3gax s PHE 99 Ca -0.10 -0.16 0.01 0.00 0.12 0.00 0.00 56.93 56.80 3gax s PHE 99 Cb -0.16 -1.54 0.02 0.00 -0.57 0.00 0.00 43.02 40.77 3gax s PHE 99 CO 0.03 0.29 -0.16 -1.14 -0.10 0.00 0.00 175.22 174.14 3gax s GLN 100 N -1.33 2.53 -0.12 0.44 0.74 -0.12 -0.89 119.66 120.92 3gax s GLN 100 Ca 0.15 -0.65 0.03 0.00 0.05 0.00 0.00 55.36 54.94 3gax s GLN 100 Cb -0.11 -2.27 0.00 0.00 1.10 0.00 0.00 33.01 31.74 3gax s GLN 100 CO 0.05 -0.23 -0.22 0.42 -0.55 0.00 0.00 175.29 174.76 3gax s ILE 101 N 1.42 2.15 -0.36 -2.34 1.09 -0.09 -0.97 121.20 122.11 3gax s ILE 101 Ca 0.05 -0.97 -0.14 0.00 -1.10 0.00 0.00 60.65 58.48 3gax s ILE 101 Cb -0.13 -1.84 -0.01 0.00 -1.06 0.00 0.00 42.46 39.42 3gax s ILE 101 CO -0.11 0.55 0.31 -0.47 -0.10 0.00 0.00 174.94 175.12 3gax s TYR 102 N 0.52 3.22 -0.05 3.97 5.04 -0.12 -0.83 117.35 129.09 3gax s TYR 102 Ca -0.14 -0.19 0.03 0.00 -2.44 0.00 0.00 57.07 54.33 3gax s TYR 102 Cb -0.17 -2.60 -0.03 0.00 0.35 0.00 0.00 41.96 39.51 3gax s TYR 102 CO 0.05 -0.44 -0.12 0.00 -1.34 0.00 0.00 175.55 173.70 3gax s ALA 103 N 1.87 2.77 -0.54 3.97 0.00 -0.34 -0.89 121.76 128.59 3gax s ALA 103 Ca 0.09 -0.95 0.04 0.00 0.00 0.00 0.00 51.96 51.13 3gax s ALA 103 Cb -0.17 -1.05 0.14 0.00 0.00 0.00 0.00 23.12 22.04 3gax s ALA 103 CO 0.11 0.56 0.31 0.08 0.00 0.00 0.00 175.76 176.83 3gax s VAL 104 N -0.76 2.36 0.35 0.00 1.01 -0.51 -0.35 120.40 122.49 3gax s VAL 104 Ca 0.12 -3.38 0.03 0.00 0.00 0.00 0.00 61.98 58.75 3gax s VAL 104 Cb -0.11 -2.62 0.23 0.00 0.00 0.00 0.00 36.38 33.88 3gax s VAL 104 CO 0.01 -0.88 1.97 -0.65 0.00 0.00 0.00 175.10 175.55 3gax h PRO 105 N 6.25 0.69 0.00 2.72 0.11 -1.96 0.12 132.00 139.94 3gax h PRO 105 Ca -0.00 -0.08 0.00 0.00 0.11 0.00 0.00 66.00 66.03 3gax h PRO 105 Cb 0.87 -0.14 0.00 0.00 0.11 0.00 0.00 31.00 31.84 3gax h PRO 105 CO 0.65 0.53 0.00 -2.67 -0.21 0.00 0.00 178.00 176.30 3gax n TRP 106 N -4.39 0.00 0.02 0.65 2.14 -1.26 -1.55 117.44 113.05 3gax n TRP 106 Ca 0.04 0.00 0.00 0.00 2.07 0.00 0.00 57.50 59.61 3gax n TRP 106 Cb 0.11 -0.06 0.00 0.00 -0.81 0.00 0.00 31.31 30.56 3gax n TRP 106 CO 0.00 0.00 0.00 1.04 2.07 0.00 0.00 177.69 180.80 3gax n GLN 107 N -1.06 -0.76 -2.12 -2.67 6.02 -0.08 -5.01 117.38 111.70 3gax n GLN 107 Ca 0.15 -0.57 -0.14 0.00 -0.01 0.00 0.00 57.00 56.42 3gax n GLN 107 Cb 0.09 -1.01 -0.02 0.00 1.02 0.00 0.00 30.24 30.32 3gax n GLN 107 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 177.06 176.46 3gax n GLY 108 N 0.01 0.08 3.68 1.08 0.00 -0.56 -5.01 105.19 104.47 3gax n GLY 108 Ca 0.00 -0.30 -0.30 0.00 0.00 0.00 0.00 46.02 45.43 3gax n GLY 108 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 3gax s THR 109 N -2.68 3.99 -0.18 2.61 -4.23 -0.92 -5.01 115.64 109.22 3gax s THR 109 Ca 0.00 -1.00 -0.11 0.00 -1.18 0.00 0.00 61.69 59.39 3gax s THR 109 Cb 0.00 -2.90 0.06 0.00 1.34 0.00 0.00 72.50 71.00 3gax s THR 109 CO 0.00 0.12 0.45 -0.32 -0.54 0.00 0.00 174.62 174.33 3gax s MET 110 N -2.31 0.46 0.03 3.99 1.75 -1.26 -1.43 119.30 120.53 3gax s MET 110 Ca 0.26 0.82 0.03 0.00 -1.25 0.00 0.00 55.69 55.55 3gax s MET 110 Cb -0.12 0.04 -0.02 0.00 2.84 0.00 0.00 34.83 37.58 3gax s MET 110 CO 0.18 -0.14 -0.10 0.95 -0.65 0.00 0.00 175.02 175.26 3gax s THR 111 N 1.23 0.81 -0.44 10.11 -4.23 -0.07 -5.00 115.64 118.04 3gax s THR 111 Ca -0.08 -0.84 -0.23 0.00 -1.18 0.00 0.00 61.69 59.36 3gax s THR 111 Cb -0.07 -0.75 0.02 0.00 1.34 0.00 0.00 72.50 73.04 3gax s THR 111 CO -0.11 -0.06 0.80 -0.22 -0.54 0.00 0.00 174.62 174.49 3gax s LEU 112 N -1.00 4.21 -0.01 4.79 2.96 -1.26 -0.94 118.68 127.42 3gax s LEU 112 Ca -0.01 -0.04 -0.20 0.00 -0.22 0.00 0.00 54.13 53.66 3gax s LEU 112 Cb -0.07 -3.00 -0.29 0.00 0.50 0.00 0.00 46.19 43.33 3gax s LEU 112 CO 0.01 -0.92 0.99 0.28 -1.32 0.00 0.00 176.35 175.39 3gax h SER 113 N 8.95 0.57 -5.03 3.68 0.02 -1.42 -3.48 113.55 116.84 3gax h SER 113 Ca -0.25 -0.88 -0.11 0.00 -0.84 0.00 0.00 61.79 59.71 3gax h SER 113 Cb 1.09 -0.18 -0.19 0.00 0.14 0.00 0.00 62.40 63.26 3gax h SER 113 CO 0.96 1.39 -0.34 -0.54 -1.14 0.00 0.00 176.83 177.17 3gax s LYS 114 N -2.75 0.68 -0.20 3.45 1.02 -1.08 -4.99 119.74 115.85 3gax s LYS 114 Ca -0.13 -0.42 -0.10 0.00 0.02 0.00 0.00 55.97 55.34 3gax s LYS 114 Cb 0.02 0.29 0.07 0.00 -0.52 0.00 0.00 37.83 37.70 3gax s LYS 114 CO 0.85 -0.19 0.48 0.45 -0.92 0.00 0.00 175.35 176.02 3gax s SER 115 N -1.71 -0.59 -0.09 2.83 0.15 -1.26 -0.94 113.70 112.08 3gax s SER 115 Ca -0.09 1.06 -0.03 0.00 0.70 0.00 0.00 55.95 57.59 3gax s SER 115 Cb -0.03 1.04 0.05 0.00 -1.71 0.00 0.00 66.02 65.37 3gax s SER 115 CO -0.00 -0.21 0.14 0.28 1.20 0.00 0.00 173.24 174.65 3gax s THR 116 N 1.69 -0.23 -0.07 6.45 -1.32 -0.63 -4.99 115.64 116.54 3gax s THR 116 Ca -0.08 0.30 0.05 0.00 -1.21 0.00 0.00 61.69 60.75 3gax s THR 116 Cb -0.08 -0.31 -0.00 0.00 -1.51 0.00 0.00 72.50 70.59 3gax s THR 116 CO -0.15 0.10 -0.22 0.00 -2.21 0.00 0.00 174.62 172.15 3gax s GLN 118 N 0.09 0.32 0.68 0.00 -2.07 0.83 -4.96 119.66 114.55 3gax s GLN 118 Ca -0.09 -0.60 -0.11 0.00 -1.82 0.00 0.00 55.36 52.74 3gax s GLN 118 Cb -0.15 0.06 -0.00 0.00 -1.09 0.00 0.00 33.01 31.83 3gax s GLN 118 CO 0.05 -0.04 1.07 -0.51 -1.32 0.00 0.00 175.29 174.54 3gax s ASP 119 N -1.42 5.72 0.00 12.60 1.11 -1.26 -0.41 116.67 133.00 3gax s ASP 119 Ca -0.15 1.23 0.00 0.00 0.18 0.00 0.00 52.55 53.81 3gax s ASP 119 Cb -0.10 -2.11 0.00 0.00 1.07 0.00 0.00 42.92 41.78 3gax s ASP 119 CO -0.01 -1.18 0.29 0.00 1.18 0.00 0.00 175.17 175.46