#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1qsm n ASN 8 N 0.00 4.33 -4.09 1.67 5.15 -1.26 -4.87 115.26 116.19 1qsm n ASN 8 Ca 0.00 -2.52 -0.31 0.00 -0.60 0.00 0.00 54.58 51.15 1qsm n ASN 8 Cb 0.00 -0.58 -0.16 0.00 -0.53 0.00 0.00 39.78 38.51 1qsm n ASN 8 CO 0.00 0.00 0.00 -0.63 1.40 0.00 0.00 177.26 178.03 1qsm s ILE 9 N -2.05 1.77 0.17 -1.44 1.01 -1.26 -0.11 121.20 119.29 1qsm s ILE 9 Ca 0.43 -0.79 0.09 0.00 0.00 0.00 0.00 60.65 60.38 1qsm s ILE 9 Cb 0.30 -1.61 -0.04 0.00 0.01 0.00 0.00 42.46 41.12 1qsm s ILE 9 CO 0.17 0.49 -0.19 0.42 0.00 0.00 0.00 174.94 175.83 1qsm s THR 10 N 1.09 1.92 0.13 2.92 -4.23 -0.52 -4.95 115.64 112.00 1qsm s THR 10 Ca -0.02 -1.95 0.09 0.00 -1.18 0.00 0.00 61.69 58.63 1qsm s THR 10 Cb -0.14 -1.90 -0.04 0.00 1.34 0.00 0.00 72.50 71.76 1qsm s THR 10 CO -0.05 -0.28 -0.19 -0.69 -0.54 0.00 0.00 174.62 172.86 1qsm s VAL 11 N -2.00 2.74 -0.05 2.29 1.01 -1.26 0.69 120.40 123.82 1qsm s VAL 11 Ca 0.17 -1.59 -0.29 0.00 0.00 0.00 0.00 61.98 60.27 1qsm s VAL 11 Cb -0.06 -2.26 0.11 0.00 0.00 0.00 0.00 36.38 34.16 1qsm s VAL 11 CO 0.07 0.07 0.89 0.00 0.00 0.00 0.00 175.10 176.13 1qsm s ARG 12 N -2.21 0.80 0.78 2.72 1.70 -1.01 -4.97 118.95 116.75 1qsm s ARG 12 Ca 0.18 -0.10 -0.14 0.00 -0.47 0.00 0.00 55.73 55.19 1qsm s ARG 12 Cb -0.10 0.37 0.05 0.00 -0.57 0.00 0.00 34.95 34.70 1qsm s ARG 12 CO 0.10 -0.31 1.13 1.19 -1.08 0.00 0.00 175.30 176.33 1qsm n PHE 13 N 0.19 1.10 -1.59 5.89 3.01 -1.26 -0.68 117.46 124.12 1qsm n PHE 13 Ca -0.11 0.40 -0.32 0.00 1.01 0.00 0.00 57.45 58.44 1qsm n PHE 13 Cb 0.60 -2.11 0.05 0.00 -0.01 0.00 0.00 39.48 38.02 1qsm n PHE 13 CO 0.00 0.00 0.00 0.14 1.01 0.00 0.00 176.76 177.91 1qsm s VAL 14 N -1.98 3.69 0.24 -4.37 -7.23 -0.53 -4.70 120.40 105.52 1qsm s VAL 14 Ca 0.74 0.62 0.05 0.00 -1.81 0.00 0.00 61.98 61.58 1qsm s VAL 14 Cb -0.31 -3.22 -0.05 0.00 0.56 0.00 0.00 36.38 33.35 1qsm s VAL 14 CO 0.50 -0.65 -0.04 -0.89 -0.31 0.00 0.00 175.10 173.71 1qsm s THR 15 N -2.81 1.35 0.50 5.32 2.01 -1.26 -4.96 115.64 115.79 1qsm s THR 15 Ca 0.61 -2.09 0.20 0.00 0.31 0.00 0.00 61.69 60.73 1qsm s THR 15 Cb -0.16 -2.33 0.35 0.00 0.01 0.00 0.00 72.50 70.37 1qsm s THR 15 CO 0.50 -0.37 2.02 -0.33 -0.69 0.00 0.00 174.62 175.76 1qsm h GLU 16 N 2.42 0.12 0.00 4.92 5.08 -1.99 0.59 114.58 125.72 1qsm h GLU 16 Ca -0.39 -0.01 0.00 0.00 -1.00 0.00 0.00 59.36 57.96 1qsm h GLU 16 Cb 1.22 -0.03 0.00 0.00 0.50 0.00 0.00 28.75 30.45 1qsm h GLU 16 CO 0.65 0.08 0.00 0.09 -1.00 0.00 0.00 179.01 178.83 1qsm n ASN 17 N -4.44 0.00 -1.07 1.42 3.02 -1.26 -3.21 115.26 109.72 1qsm n ASN 17 Ca 0.07 -0.20 0.11 0.00 -0.03 0.00 0.00 54.58 54.53 1qsm n ASN 17 Cb 0.44 -0.25 0.26 0.00 -0.61 0.00 0.00 39.78 39.61 1qsm n ASN 17 CO 0.00 0.00 0.00 0.47 -2.62 0.00 0.00 177.26 175.11 1qsm n ASP 18 N -1.25 3.18 0.15 6.41 10.43 0.20 -4.57 116.55 131.10 1qsm n ASP 18 Ca 0.14 -1.95 -0.14 0.00 2.57 0.00 0.00 54.79 55.41 1qsm n ASP 18 Cb 0.21 -0.27 -0.08 0.00 1.84 0.00 0.00 41.12 42.82 1qsm n ASP 18 CO 0.00 0.00 0.00 0.50 -1.07 0.00 0.00 177.20 176.63 1qsm h LYS 19 N 3.95 -0.34 -0.72 -1.24 3.64 -1.65 -1.18 116.57 119.04 1qsm h LYS 19 Ca 0.00 0.02 0.13 0.00 -1.27 0.00 0.00 60.65 59.54 1qsm h LYS 19 Cb 0.88 0.08 -0.09 0.00 -0.41 0.00 0.00 32.23 32.69 1qsm h LYS 19 CO 0.00 -0.13 0.27 1.49 -2.27 0.00 0.00 179.45 178.82 1qsm h GLU 20 N -0.50 0.41 -0.21 1.90 4.81 -1.86 0.24 114.58 119.36 1qsm h GLU 20 Ca -0.04 -0.02 -0.08 0.00 -0.13 0.00 0.00 59.36 59.09 1qsm h GLU 20 Cb 0.37 -0.09 -0.00 0.00 0.63 0.00 0.00 28.75 29.66 1qsm h GLU 20 CO 0.06 0.27 -0.20 0.78 -0.73 0.00 0.00 179.01 179.19 1qsm h GLY 21 N 0.42 0.54 0.96 1.92 0.00 -1.85 -2.76 103.07 102.30 1qsm h GLY 21 Ca 0.39 -0.55 -0.03 0.00 0.00 0.00 0.00 47.33 47.15 1qsm h GLY 21 CO -0.39 0.50 0.18 -0.25 0.00 0.00 0.00 176.54 176.57 1qsm h TRP 22 N 0.18 0.68 -0.25 5.60 7.01 -0.64 -2.76 115.95 125.76 1qsm h TRP 22 Ca 0.03 -0.05 -0.04 0.00 2.11 0.00 0.00 58.89 60.95 1qsm h TRP 22 Cb 0.74 -0.20 -0.01 0.00 -2.10 0.00 0.00 29.16 27.58 1qsm h TRP 22 CO 0.08 0.58 -0.01 0.37 -2.79 0.00 0.00 178.44 176.67 1qsm h GLN 23 N 0.58 0.38 0.05 2.65 4.15 -0.57 0.12 115.11 122.47 1qsm h GLN 23 Ca 0.15 -0.07 -0.00 0.00 0.77 0.00 0.00 58.65 59.50 1qsm h GLN 23 Cb 0.19 -0.06 0.00 0.00 0.21 0.00 0.00 27.48 27.82 1qsm h GLN 23 CO -0.01 0.42 -0.02 -0.09 -1.93 0.00 0.00 178.83 177.19 1qsm h ARG 24 N 0.37 -0.06 -0.52 1.69 2.43 -1.31 -0.47 114.38 116.51 1qsm h ARG 24 Ca 0.08 0.00 -0.03 0.00 -0.81 0.00 0.00 59.98 59.23 1qsm h ARG 24 Cb 0.26 0.01 -0.03 0.00 -0.42 0.00 0.00 29.97 29.80 1qsm h ARG 24 CO 0.01 0.19 0.20 -0.07 -1.51 0.00 0.00 179.97 178.79 1qsm h LEU 25 N -0.31 0.68 -0.75 3.80 3.38 -1.21 -1.14 115.31 119.76 1qsm h LEU 25 Ca -0.01 -0.08 -0.03 0.00 0.09 0.00 0.00 57.88 57.85 1qsm h LEU 25 Cb 0.28 -0.18 -0.03 0.00 0.09 0.00 0.00 40.66 40.82 1qsm h LEU 25 CO 0.01 0.62 0.36 -0.25 0.09 0.00 0.00 178.44 179.28 1qsm h TRP 26 N 0.74 1.08 -0.41 1.13 -0.00 -0.53 0.16 115.95 118.13 1qsm h TRP 26 Ca 0.18 -0.05 -0.13 0.00 -0.00 0.00 0.00 58.89 58.89 1qsm h TRP 26 Cb 0.16 -0.34 -0.01 0.00 -0.00 0.00 0.00 29.16 28.97 1qsm h TRP 26 CO 0.01 0.79 -0.23 0.87 -0.00 0.00 0.00 178.44 179.88 1qsm h LYS 27 N 1.06 0.88 -0.13 2.65 1.79 -0.41 -1.74 116.57 120.66 1qsm h LYS 27 Ca 0.26 -0.40 -0.11 0.00 -2.18 0.00 0.00 60.65 58.22 1qsm h LYS 27 Cb 0.12 -0.02 -0.01 0.00 -1.58 0.00 0.00 32.23 30.74 1qsm h LYS 27 CO -0.03 1.05 -0.39 0.77 -1.08 0.00 0.00 179.45 179.77 1qsm h SER 28 N 0.70 0.28 -0.57 0.86 0.02 -0.95 -1.71 113.55 112.19 1qsm h SER 28 Ca 0.09 -0.12 -0.10 0.00 -0.84 0.00 0.00 61.79 60.82 1qsm h SER 28 Cb 0.81 -0.08 -0.02 0.00 0.14 0.00 0.00 62.40 63.25 1qsm h SER 28 CO 0.07 0.65 -0.04 0.22 -1.14 0.00 0.00 176.83 176.59 1qsm h TYR 29 N 0.23 1.14 -0.66 3.45 3.20 -0.55 -1.84 116.97 121.95 1qsm h TYR 29 Ca 0.02 -0.21 -0.09 0.00 3.14 0.00 0.00 58.73 61.60 1qsm h TYR 29 Cb 0.79 -0.29 -0.03 0.00 1.54 0.00 0.00 36.73 38.75 1qsm h TYR 29 CO 0.02 1.02 0.07 1.96 -1.64 0.00 0.00 178.16 179.59 1qsm h GLN 30 N 0.94 1.11 -0.56 1.82 4.20 -0.90 -2.11 115.11 119.62 1qsm h GLN 30 Ca 0.16 -0.32 -0.06 0.00 0.06 0.00 0.00 58.65 58.49 1qsm h GLN 30 Cb 0.59 -0.12 -0.02 0.00 0.30 0.00 0.00 27.48 28.23 1qsm h GLN 30 CO 0.04 1.04 0.09 -0.44 -0.67 0.00 0.00 178.83 178.88 1qsm h ASP 31 N 1.03 0.85 -0.32 1.46 3.32 -1.05 -0.95 116.42 120.76 1qsm h ASP 31 Ca 0.20 -0.18 -0.00 0.00 0.02 0.00 0.00 57.03 57.06 1qsm h ASP 31 Cb 0.49 -0.22 -0.02 0.00 0.22 0.00 0.00 39.33 39.80 1qsm h ASP 31 CO 0.02 0.86 0.18 0.15 -1.72 0.00 0.00 179.24 178.73 1qsm h PHE 32 N 0.85 0.43 0.00 4.55 3.57 -1.05 -2.21 116.94 123.07 1qsm h PHE 32 Ca 0.17 -0.01 0.00 0.00 3.53 0.00 0.00 57.97 61.67 1qsm h PHE 32 Cb 0.38 -0.14 0.00 0.00 2.79 0.00 0.00 35.95 38.98 1qsm h PHE 32 CO 0.02 0.33 0.00 0.66 -2.23 0.00 0.00 178.31 177.10 1qsm n TYR 33 N -4.81 0.00 -2.12 0.41 0.53 -0.82 -4.88 117.16 105.46 1qsm n TYR 33 Ca -0.01 0.00 -0.20 0.00 -1.02 0.00 0.00 57.90 56.66 1qsm n TYR 33 Cb 0.07 0.00 -0.04 0.00 -1.03 0.00 0.00 39.34 38.34 1qsm n TYR 33 CO 0.00 0.00 0.00 0.39 -1.02 0.00 0.00 176.86 176.23 1qsm n GLU 34 N -0.95 -1.56 -4.42 -0.72 -0.58 -0.47 -4.98 120.64 106.96 1qsm n GLU 34 Ca 0.21 1.06 -0.29 0.00 -0.42 0.00 0.00 57.16 57.73 1qsm n GLU 34 Cb 0.10 -5.61 -0.07 0.00 -0.57 0.00 0.00 31.44 25.29 1qsm n GLU 34 CO 0.00 0.00 0.00 0.14 -0.48 0.00 0.00 177.13 176.79 1qsm s VAL 35 N -2.93 1.73 -0.21 2.62 -7.23 -0.53 -5.02 120.40 108.82 1qsm s VAL 35 Ca 0.00 -1.83 -0.05 0.00 -1.81 0.00 0.00 61.98 58.28 1qsm s VAL 35 Cb 0.00 -2.57 0.10 0.00 0.56 0.00 0.00 36.38 34.48 1qsm s VAL 35 CO 0.00 0.00 0.40 -0.55 -0.31 0.00 0.00 175.10 174.64 1qsm s SER 36 N -3.92 -0.06 0.11 4.85 0.15 -1.26 -4.30 113.70 109.28 1qsm s SER 36 Ca 0.26 0.70 0.02 0.00 0.70 0.00 0.00 55.95 57.64 1qsm s SER 36 Cb 0.03 1.24 -0.04 0.00 -1.71 0.00 0.00 66.02 65.54 1qsm s SER 36 CO 0.14 -0.26 0.20 -0.36 1.20 0.00 0.00 173.24 174.16 1qsm s PHE 37 N 2.58 3.38 0.45 3.44 2.99 -1.26 -5.09 117.98 124.47 1qsm s PHE 37 Ca 0.04 0.12 -0.24 0.00 0.00 0.00 0.00 56.93 56.85 1qsm s PHE 37 Cb -0.13 -1.66 -0.07 0.00 0.00 0.00 0.00 43.02 41.16 1qsm s PHE 37 CO -0.14 0.54 1.26 -1.25 -0.00 0.00 0.00 175.22 175.63 1qsm s PRO 38 N -2.84 3.73 0.62 0.24 0.04 -1.26 -4.89 135.00 130.64 1qsm s PRO 38 Ca 0.33 2.02 0.33 0.00 0.04 0.00 0.00 61.00 63.72 1qsm s PRO 38 Cb -0.12 -2.53 1.91 0.00 0.04 0.00 0.00 34.50 33.80 1qsm s PRO 38 CO 0.26 -0.65 2.21 0.22 0.04 0.00 0.00 177.00 179.08 1qsm h ASP 39 N 2.20 0.00 0.41 6.66 1.82 -2.02 -1.08 116.42 124.42 1qsm h ASP 39 Ca -0.50 0.00 -0.03 0.00 -0.39 0.00 0.00 57.03 56.11 1qsm h ASP 39 Cb 1.26 0.00 -0.00 0.00 0.68 0.00 0.00 39.33 41.26 1qsm h ASP 39 CO 0.61 0.00 -0.16 0.44 -1.61 0.00 0.00 179.24 178.52 1qsm h ASP 40 N 0.00 0.00 0.68 2.28 3.32 -2.01 -2.33 116.42 118.36 1qsm h ASP 40 Ca 0.03 0.00 -0.15 0.00 0.02 0.00 0.00 57.03 56.93 1qsm h ASP 40 Cb 0.22 0.00 -0.02 0.00 0.22 0.00 0.00 39.33 39.74 1qsm h ASP 40 CO -0.00 0.16 -0.69 0.25 -1.72 0.00 0.00 179.24 177.24 1qsm h LEU 41 N 0.00 0.02 -0.70 1.55 5.85 -1.56 -2.47 115.31 117.99 1qsm h LEU 41 Ca -0.00 -0.01 -0.05 0.00 0.84 0.00 0.00 57.88 58.66 1qsm h LEU 41 Cb 0.41 -0.00 -0.03 0.00 0.37 0.00 0.00 40.66 41.40 1qsm h LEU 41 CO 0.02 0.70 0.25 0.44 -0.34 0.00 0.00 178.44 179.51 1qsm h ASP 42 N 0.01 1.00 -0.05 1.25 5.19 -1.51 -0.41 116.42 121.89 1qsm h ASP 42 Ca -0.01 -0.19 -0.17 0.00 -0.62 0.00 0.00 57.03 56.04 1qsm h ASP 42 Cb 1.22 -0.26 -0.00 0.00 0.18 0.00 0.00 39.33 40.47 1qsm h ASP 42 CO 0.09 0.92 -0.57 0.44 -3.12 0.00 0.00 179.24 177.00 1qsm h ASP 43 N 1.02 0.72 -0.39 6.45 3.32 -1.51 -1.71 116.42 124.33 1qsm h ASP 43 Ca 0.23 -0.40 -0.07 0.00 0.02 0.00 0.00 57.03 56.81 1qsm h ASP 43 Cb 0.26 -0.21 -0.01 0.00 0.22 0.00 0.00 39.33 39.59 1qsm h ASP 43 CO -0.01 1.14 -0.04 0.15 -1.72 0.00 0.00 179.24 178.75 1qsm h PHE 44 N 0.49 0.80 -0.07 4.55 -0.00 -1.23 0.10 116.94 121.58 1qsm h PHE 44 Ca 0.00 -0.16 -0.00 0.00 -0.00 0.00 0.00 57.97 57.82 1qsm h PHE 44 Cb 1.14 -0.20 -0.00 0.00 -0.00 0.00 0.00 35.95 36.89 1qsm h PHE 44 CO 0.05 0.83 0.03 -0.91 -0.00 0.00 0.00 178.31 178.31 1qsm h ASN 45 N 0.54 0.09 -0.03 0.41 2.35 -1.03 -1.17 115.58 116.74 1qsm h ASN 45 Ca 0.11 -0.16 -0.04 0.00 -0.55 0.00 0.00 56.30 55.66 1qsm h ASN 45 Cb 0.54 -0.02 -0.01 0.00 0.05 0.00 0.00 38.32 38.88 1qsm h ASN 45 CO 0.03 0.23 -0.09 0.15 -1.65 0.00 0.00 177.43 176.10 1qsm h PHE 46 N -0.04 0.27 -0.01 1.19 3.57 -1.23 -1.49 116.94 119.19 1qsm h PHE 46 Ca 0.02 -0.02 -0.00 0.00 3.53 0.00 0.00 57.97 61.50 1qsm h PHE 46 Cb 0.16 -0.08 -0.00 0.00 2.79 0.00 0.00 35.95 38.82 1qsm h PHE 46 CO -0.02 0.35 0.00 0.78 -2.23 0.00 0.00 178.31 177.20 1qsm h GLY 47 N 0.69 0.02 1.29 2.40 0.00 -0.42 -2.18 103.07 104.86 1qsm h GLY 47 Ca 0.05 -0.01 0.02 0.00 0.00 0.00 0.00 47.33 47.39 1qsm h GLY 47 CO 0.02 0.01 0.44 3.21 0.00 0.00 0.00 176.54 180.22 1qsm h ARG 48 N -0.15 0.83 0.07 4.80 3.08 -0.63 -1.24 114.38 121.13 1qsm h ARG 48 Ca 0.00 -0.05 -0.00 0.00 0.07 0.00 0.00 59.98 60.00 1qsm h ARG 48 Cb 0.17 -0.19 0.00 0.00 0.08 0.00 0.00 29.97 30.03 1qsm h ARG 48 CO -0.00 0.55 -0.03 0.74 -1.07 0.00 0.00 179.97 180.16 1qsm h PHE 49 N 0.86 -0.09 0.00 3.04 0.04 -1.03 -3.08 116.94 116.69 1qsm h PHE 49 Ca 0.26 -0.00 -0.09 0.00 2.80 0.00 0.00 57.97 60.93 1qsm h PHE 49 Cb -0.03 0.03 -0.01 0.00 2.20 0.00 0.00 35.95 38.14 1qsm h PHE 49 CO -0.00 -0.03 -0.43 -0.07 -0.60 0.00 0.00 178.31 177.19 1qsm h LEU 50 N -0.12 0.00 -8.76 1.54 3.38 -1.01 -3.42 115.31 106.91 1qsm h LEU 50 Ca -0.01 0.00 -0.56 0.00 0.09 0.00 0.00 57.88 57.40 1qsm h LEU 50 Cb 0.10 0.00 -0.05 0.00 0.09 0.00 0.00 40.66 40.80 1qsm h LEU 50 CO 0.02 0.43 1.15 -0.62 0.09 0.00 0.00 178.44 179.50 1qsm s ASP 51 N -6.79 6.12 0.65 -0.43 3.68 -0.50 -4.87 116.67 114.53 1qsm s ASP 51 Ca -0.02 0.86 0.43 0.00 2.13 0.00 0.00 52.55 55.94 1qsm s ASP 51 Cb 0.13 -2.54 2.26 0.00 -1.45 0.00 0.00 42.92 41.33 1qsm s ASP 51 CO 0.72 -1.61 2.31 1.55 0.13 0.00 0.00 175.17 178.28 1qsm h PRO 52 N 11.63 0.00 -0.29 4.34 0.13 -1.85 -2.24 132.00 143.73 1qsm h PRO 52 Ca -0.29 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.84 1qsm h PRO 52 Cb 1.12 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.25 1qsm h PRO 52 CO 1.09 0.00 0.00 0.09 -0.23 0.00 0.00 178.00 178.95 1qsm n ASN 53 N -3.10 2.17 -4.14 1.44 3.02 -1.26 -4.68 115.26 108.71 1qsm n ASN 53 Ca -0.02 -1.85 -0.33 0.00 -0.03 0.00 0.00 54.58 52.35 1qsm n ASN 53 Cb 0.11 -0.19 -0.15 0.00 -0.61 0.00 0.00 39.78 38.94 1qsm n ASN 53 CO 0.00 0.00 0.00 -0.63 -2.62 0.00 0.00 177.26 174.01 1qsm s ILE 54 N -1.63 2.28 -0.16 2.41 1.01 -0.84 -5.02 121.20 119.25 1qsm s ILE 54 Ca 0.32 -1.04 -0.04 0.00 0.00 0.00 0.00 60.65 59.89 1qsm s ILE 54 Cb 0.18 -2.06 -0.16 0.00 0.01 0.00 0.00 42.46 40.43 1qsm s ILE 54 CO 0.25 0.39 2.53 0.29 0.00 0.00 0.00 174.94 178.40 1qsm n LYS 55 N 4.61 1.49 -4.37 2.79 5.02 -1.26 -4.73 118.16 121.72 1qsm n LYS 55 Ca -0.19 -0.81 -0.28 0.00 -2.02 0.00 0.00 58.31 55.02 1qsm n LYS 55 Cb 0.48 -1.94 -0.17 0.00 -0.02 0.00 0.00 35.03 33.39 1qsm n LYS 55 CO 0.00 0.00 0.00 1.41 -0.52 0.00 0.00 177.40 178.29 1qsm s MET 56 N 1.90 2.03 0.37 1.97 1.75 -1.26 -1.03 119.30 125.02 1qsm s MET 56 Ca 0.45 -0.49 0.05 0.00 -1.25 0.00 0.00 55.69 54.44 1qsm s MET 56 Cb 0.20 -1.77 -0.07 0.00 2.84 0.00 0.00 34.83 36.03 1qsm s MET 56 CO -0.01 -0.09 0.04 -1.58 -0.65 0.00 0.00 175.02 172.74 1qsm s TRP 57 N 1.07 2.16 -0.14 4.11 0.51 0.54 -3.71 118.94 123.48 1qsm s TRP 57 Ca -0.05 -0.87 -0.17 0.00 -2.12 0.00 0.00 56.10 52.88 1qsm s TRP 57 Cb -0.15 -1.47 0.04 0.00 -0.81 0.00 0.00 33.47 31.09 1qsm s TRP 57 CO -0.02 0.16 0.46 0.00 -0.51 0.00 0.00 176.95 177.04 1qsm s ALA 58 N -3.06 -1.15 0.16 0.98 0.00 -1.26 -1.73 121.76 115.70 1qsm s ALA 58 Ca 0.34 1.16 0.05 0.00 0.00 0.00 0.00 51.96 53.51 1qsm s ALA 58 Cb 0.09 -0.56 -0.05 0.00 0.00 0.00 0.00 23.12 22.60 1qsm s ALA 58 CO 0.16 -0.24 -0.10 0.00 0.00 0.00 0.00 175.76 175.58 1qsm s ALA 59 N -0.15 1.57 -0.01 0.00 0.00 -0.65 -1.46 121.76 121.06 1qsm s ALA 59 Ca -0.03 -1.54 0.03 0.00 0.00 0.00 0.00 51.96 50.41 1qsm s ALA 59 Cb -0.03 0.07 -0.01 0.00 0.00 0.00 0.00 23.12 23.15 1qsm s ALA 59 CO 0.02 -0.09 -0.09 0.14 0.00 0.00 0.00 175.76 175.74 1qsm s VAL 60 N -3.29 0.73 -0.43 0.00 -7.23 0.14 -2.31 120.40 108.02 1qsm s VAL 60 Ca 0.19 -0.40 -0.23 0.00 -1.81 0.00 0.00 61.98 59.73 1qsm s VAL 60 Cb 0.02 -0.61 0.02 0.00 0.56 0.00 0.00 36.38 36.37 1qsm s VAL 60 CO 0.02 0.21 0.77 0.00 -0.31 0.00 0.00 175.10 175.78 1qsm s ALA 61 N -0.22 3.33 -0.16 1.32 0.00 -0.47 -2.40 121.76 123.16 1qsm s ALA 61 Ca 0.04 -0.95 -0.07 0.00 0.00 0.00 0.00 51.96 50.99 1qsm s ALA 61 Cb -0.04 -3.42 -0.04 0.00 0.00 0.00 0.00 23.12 19.62 1qsm s ALA 61 CO -0.00 -1.80 0.05 0.08 0.00 0.00 0.00 175.76 174.09 1qsm s VAL 62 N 3.19 4.73 -0.02 0.00 1.01 0.22 -0.57 120.40 128.96 1qsm s VAL 62 Ca 0.29 -0.06 -0.30 0.00 0.00 0.00 0.00 61.98 61.91 1qsm s VAL 62 Cb -0.13 -3.11 -0.04 0.00 0.00 0.00 0.00 36.38 33.10 1qsm s VAL 62 CO 0.21 0.49 1.28 -0.70 0.00 0.00 0.00 175.10 176.38 1qsm s GLU 63 N 0.12 4.34 0.26 2.72 2.12 -0.25 -1.43 118.70 126.56 1qsm s GLU 63 Ca 0.05 1.80 0.08 0.00 0.36 0.00 0.00 54.97 57.26 1qsm s GLU 63 Cb -0.12 -3.53 0.31 0.00 0.26 0.00 0.00 34.13 31.05 1qsm s GLU 63 CO 0.01 -0.47 1.59 0.77 -0.54 0.00 0.00 175.26 176.62 1qsm h SER 64 N 7.49 0.11 0.56 -1.70 0.02 -0.86 -3.19 113.55 115.99 1qsm h SER 64 Ca -0.37 -0.07 -0.02 0.00 -0.84 0.00 0.00 61.79 60.50 1qsm h SER 64 Cb 1.18 -0.03 -0.01 0.00 0.14 0.00 0.00 62.40 63.67 1qsm h SER 64 CO 0.88 0.70 -0.45 0.28 -1.14 0.00 0.00 176.83 177.10 1qsm h SER 65 N 0.07 -1.19 -3.82 3.07 0.02 -1.92 -3.41 113.55 106.39 1qsm h SER 65 Ca -0.01 0.08 -0.64 0.00 -0.84 0.00 0.00 61.79 60.39 1qsm h SER 65 Cb 1.11 0.37 -0.32 0.00 0.14 0.00 0.00 62.40 63.70 1qsm h SER 65 CO 0.09 -0.63 -0.87 -0.94 -1.14 0.00 0.00 176.83 173.34 1qsm s SER 66 N -4.02 2.73 0.00 3.07 1.04 -1.24 -5.00 113.70 110.28 1qsm s SER 66 Ca -0.16 -0.46 0.00 0.00 0.48 0.00 0.00 55.95 55.81 1qsm s SER 66 Cb 0.03 -0.88 0.00 0.00 0.10 0.00 0.00 66.02 65.27 1qsm s SER 66 CO 0.53 0.19 0.02 -0.62 0.98 0.00 0.00 173.24 174.34 1qsm n GLU 67 N 3.17 0.02 -2.14 4.02 -0.58 -1.20 -3.99 120.64 119.93 1qsm n GLU 67 Ca -0.18 0.00 -0.42 0.00 -0.42 0.00 0.00 57.16 56.13 1qsm n GLU 67 Cb 0.52 -1.49 -0.03 0.00 -0.57 0.00 0.00 31.44 29.88 1qsm n GLU 67 CO 0.00 0.00 0.00 0.21 -0.48 0.00 0.00 177.13 176.86 1qsm s LYS 68 N 1.17 4.24 -0.26 3.49 2.47 -1.25 -4.72 119.74 124.88 1qsm s LYS 68 Ca 0.00 2.04 -0.29 0.00 -1.56 0.00 0.00 55.97 56.16 1qsm s LYS 68 Cb 0.00 -3.72 0.00 0.00 -1.46 0.00 0.00 37.83 32.66 1qsm s LYS 68 CO 0.00 -0.69 1.16 0.42 0.16 0.00 0.00 175.35 176.40 1qsm s ILE 69 N 3.03 4.41 -0.24 5.43 1.01 -1.26 -1.10 121.20 132.49 1qsm s ILE 69 Ca 0.67 1.66 0.03 0.00 0.00 0.00 0.00 60.65 63.00 1qsm s ILE 69 Cb -0.32 -4.23 0.00 0.00 0.01 0.00 0.00 42.46 37.92 1qsm s ILE 69 CO 0.27 -0.33 0.37 2.30 0.00 0.00 0.00 174.94 177.55 1qsm n ILE 70 N 5.70 0.00 -3.87 2.92 -5.35 0.26 -4.98 119.36 114.04 1qsm n ILE 70 Ca 0.13 -0.47 -0.10 0.00 -0.27 0.00 0.00 62.75 62.03 1qsm n ILE 70 Cb 0.46 1.03 -0.09 0.00 -1.74 0.00 0.00 39.64 39.30 1qsm n ILE 70 CO 0.00 0.00 0.00 -0.83 -1.76 0.00 0.00 176.55 173.96 1qsm s GLY 71 N -0.67 0.07 0.01 3.28 0.00 -1.08 -1.07 107.32 107.87 1qsm s GLY 71 Ca 0.02 -0.33 0.00 0.00 0.00 0.00 0.00 44.72 44.42 1qsm s GLY 71 CO 0.06 -0.48 -0.01 -0.29 0.00 0.00 0.00 173.10 172.38 1qsm s MET 72 N -2.35 0.10 -0.18 2.90 1.75 0.86 -1.37 119.30 121.01 1qsm s MET 72 Ca -0.07 -0.19 -0.06 0.00 -1.25 0.00 0.00 55.69 54.12 1qsm s MET 72 Cb -0.02 0.03 0.09 0.00 2.84 0.00 0.00 34.83 37.76 1qsm s MET 72 CO -0.03 -0.01 0.36 -1.50 -0.65 0.00 0.00 175.02 173.19 1qsm s ILE 73 N -0.45 -0.56 -0.18 10.11 2.07 -0.98 -1.23 121.20 129.98 1qsm s ILE 73 Ca -0.05 0.18 -0.04 0.00 -1.41 0.00 0.00 60.65 59.33 1qsm s ILE 73 Cb -0.03 -0.61 -0.02 0.00 0.13 0.00 0.00 42.46 41.93 1qsm s ILE 73 CO -0.00 0.06 -0.04 0.20 -1.91 0.00 0.00 174.94 173.25 1qsm s ASN 74 N 2.54 4.60 0.08 4.50 0.01 -0.16 -1.64 114.94 124.87 1qsm s ASN 74 Ca 0.01 -0.24 0.00 0.00 -0.71 0.00 0.00 52.86 51.92 1qsm s ASN 74 Cb -0.12 -1.77 -0.04 0.00 0.41 0.00 0.00 41.25 39.73 1qsm s ASN 74 CO -0.12 0.09 -0.04 0.72 -1.51 0.00 0.00 177.10 176.24 1qsm s PHE 75 N 0.86 0.70 0.08 2.20 -0.71 -0.70 -0.25 117.98 120.15 1qsm s PHE 75 Ca -0.01 -1.02 -0.17 0.00 -1.04 0.00 0.00 56.93 54.69 1qsm s PHE 75 Cb -0.15 -0.45 0.04 0.00 -1.21 0.00 0.00 43.02 41.25 1qsm s PHE 75 CO 0.02 -0.30 0.41 -0.59 -1.34 0.00 0.00 175.22 173.42 1qsm s PHE 76 N -3.81 -0.25 0.13 3.49 -0.12 -0.71 -0.34 117.98 116.37 1qsm s PHE 76 Ca 0.10 0.09 -0.13 0.00 -0.05 0.00 0.00 56.93 56.94 1qsm s PHE 76 Cb 0.07 0.24 -0.07 0.00 -0.63 0.00 0.00 43.02 42.64 1qsm s PHE 76 CO -0.07 -0.63 0.51 1.21 -0.05 0.00 0.00 175.22 176.19 1qsm s ASN 77 N -2.36 6.78 0.13 1.98 2.47 -0.20 -1.38 114.94 122.35 1qsm s ASN 77 Ca -0.02 1.00 -0.24 0.00 0.42 0.00 0.00 52.86 54.03 1qsm s ASN 77 Cb 0.00 -2.26 0.07 0.00 -1.45 0.00 0.00 41.25 37.61 1qsm s ASN 77 CO -0.07 0.13 0.60 -1.38 -3.72 0.00 0.00 177.10 172.66 1qsm s HIS 78 N -1.44 -0.54 1.15 0.43 -3.43 -0.81 -4.95 115.29 105.71 1qsm s HIS 78 Ca 0.36 0.43 -0.18 0.00 -0.80 0.00 0.00 55.06 54.88 1qsm s HIS 78 Cb -0.15 0.52 0.26 0.00 -1.43 0.00 0.00 32.58 31.79 1qsm s HIS 78 CO 0.19 -0.80 1.11 -1.64 -2.00 0.00 0.00 174.74 171.59 1qsm s MET 79 N -3.35 -0.84 -0.28 -0.38 1.00 -1.26 -1.51 119.30 112.68 1qsm s MET 79 Ca -0.01 0.05 -0.22 0.00 0.00 0.00 0.00 55.69 55.51 1qsm s MET 79 Cb -0.01 -1.63 0.09 0.00 0.00 0.00 0.00 34.83 33.28 1qsm s MET 79 CO -0.09 -3.48 0.80 -0.08 0.00 0.00 0.00 175.02 172.17 1qsm s THR 80 N -3.01 0.00 -1.47 2.05 -1.32 -1.26 -4.75 115.64 105.88 1qsm s THR 80 Ca 0.70 0.00 0.30 0.00 -1.21 0.00 0.00 61.69 61.48 1qsm s THR 80 Cb -0.12 -1.00 0.55 0.00 -1.51 0.00 0.00 72.50 70.42 1qsm s THR 80 CO 0.56 0.00 2.06 0.35 -2.21 0.00 0.00 174.62 175.38 1qsm n THR 81 N 3.07 0.00 1.21 5.08 -2.24 -1.26 -3.50 114.28 116.64 1qsm n THR 81 Ca -0.16 -0.00 0.13 0.00 -2.27 0.00 0.00 64.05 61.75 1qsm n THR 81 Cb 0.56 -0.48 0.28 0.00 -2.10 0.00 0.00 70.33 68.59 1qsm n THR 81 CO 0.00 0.00 0.00 0.79 -0.57 0.00 0.00 175.07 175.29 1qsm n TRP 82 N -1.26 0.00 -3.53 4.78 7.02 -1.26 -4.97 117.44 118.23 1qsm n TRP 82 Ca 0.15 0.00 -0.13 0.00 -1.02 0.00 0.00 57.50 56.50 1qsm n TRP 82 Cb 0.24 -0.00 -0.04 0.00 -2.42 0.00 0.00 31.31 29.08 1qsm n TRP 82 CO 0.00 0.00 0.00 0.34 -2.02 0.00 0.00 177.69 176.01 1qsm s ASP 83 N -2.02 -0.46 0.12 -0.99 2.15 -1.23 -5.04 116.67 109.20 1qsm s ASP 83 Ca 0.32 0.05 -0.11 0.00 0.43 0.00 0.00 52.55 53.24 1qsm s ASP 83 Cb 0.20 0.53 -0.10 0.00 -0.30 0.00 0.00 42.92 43.25 1qsm s ASP 83 CO 0.33 -0.83 1.37 -0.26 -0.17 0.00 0.00 175.17 175.61 1qsm h PHE 84 N 2.44 1.05 -3.24 -5.34 -1.00 -1.93 -3.43 116.94 105.50 1qsm h PHE 84 Ca -0.32 -0.42 -0.51 0.00 2.81 0.00 0.00 57.97 59.53 1qsm h PHE 84 Cb 1.25 -0.18 -0.01 0.00 3.61 0.00 0.00 35.95 40.62 1qsm h PHE 84 CO 0.31 1.24 -0.12 -1.59 -1.61 0.00 0.00 178.31 176.54 1qsm s LYS 85 N -3.95 3.64 0.00 1.51 -2.85 -1.26 -5.01 119.74 111.82 1qsm s LYS 85 Ca -0.10 0.04 0.00 0.00 -1.00 0.00 0.00 55.97 54.90 1qsm s LYS 85 Cb 0.10 -2.63 0.00 0.00 -2.06 0.00 0.00 37.83 33.24 1qsm s LYS 85 CO 0.89 0.19 0.00 -0.25 0.10 0.00 0.00 175.35 176.28 1qsm n ASP 86 N -0.98 -0.22 -3.94 0.03 8.00 -1.26 -4.69 116.55 113.49 1qsm n ASP 86 Ca -0.01 -0.27 -0.09 0.00 0.71 0.00 0.00 54.79 55.12 1qsm n ASP 86 Cb 0.54 0.00 -0.06 0.00 -0.02 0.00 0.00 41.12 41.58 1qsm n ASP 86 CO 0.00 0.00 0.00 -1.59 -0.39 0.00 0.00 177.20 175.22 1qsm s LYS 87 N -1.13 1.34 -0.09 -1.24 -2.85 -0.57 -4.73 119.74 110.47 1qsm s LYS 87 Ca 0.00 -1.16 -0.00 0.00 -1.00 0.00 0.00 55.97 53.81 1qsm s LYS 87 Cb 0.00 0.43 -0.03 0.00 -2.06 0.00 0.00 37.83 36.18 1qsm s LYS 87 CO 0.00 -0.53 -0.06 0.42 0.10 0.00 0.00 175.35 175.27 1qsm s ILE 88 N -3.98 3.73 -0.18 3.79 -1.09 0.26 -1.93 121.20 121.79 1qsm s ILE 88 Ca 0.18 -0.46 0.00 0.00 -2.23 0.00 0.00 60.65 58.15 1qsm s ILE 88 Cb 0.01 -2.55 0.02 0.00 -1.58 0.00 0.00 42.46 38.36 1qsm s ILE 88 CO 0.03 0.58 -0.18 -0.47 -1.23 0.00 0.00 174.94 173.67 1qsm s TYR 89 N -0.55 2.80 -0.50 3.97 5.04 -0.48 -1.50 117.35 126.14 1qsm s TYR 89 Ca 0.08 -1.53 -0.25 0.00 -2.44 0.00 0.00 57.07 52.93 1qsm s TYR 89 Cb -0.12 -1.95 0.03 0.00 0.35 0.00 0.00 41.96 40.28 1qsm s TYR 89 CO 0.02 -0.76 0.95 0.42 -1.34 0.00 0.00 175.55 174.84 1qsm s ILE 90 N 1.30 4.41 -0.06 3.14 1.01 -0.20 -1.73 121.20 129.07 1qsm s ILE 90 Ca 0.05 0.60 -0.15 0.00 0.00 0.00 0.00 60.65 61.15 1qsm s ILE 90 Cb -0.13 -4.49 -0.30 0.00 0.01 0.00 0.00 42.46 37.55 1qsm s ILE 90 CO -0.11 -0.96 0.70 -1.13 0.00 0.00 0.00 174.94 173.44 1qsm h ASN 91 N 9.19 0.54 -4.49 3.58 -0.00 -0.94 -3.41 115.58 120.04 1qsm h ASN 91 Ca -0.25 -0.91 -0.34 0.00 -0.00 0.00 0.00 56.30 54.81 1qsm h ASN 91 Cb 1.07 -0.17 -0.23 0.00 -0.00 0.00 0.00 38.32 38.99 1qsm h ASN 91 CO 1.06 1.65 -0.76 -1.81 -0.00 0.00 0.00 177.43 177.57 1qsm s ASP 92 N -7.18 1.09 -0.13 1.15 1.11 -0.85 -4.97 116.67 106.88 1qsm s ASP 92 Ca -0.16 -0.46 -0.08 0.00 0.18 0.00 0.00 52.55 52.03 1qsm s ASP 92 Cb 0.04 -0.02 0.05 0.00 1.07 0.00 0.00 42.92 44.06 1qsm s ASP 92 CO 0.83 -0.09 0.32 -0.22 1.18 0.00 0.00 175.17 177.19 1qsm s LEU 93 N -1.26 0.27 -0.28 1.23 0.20 -1.26 -0.99 118.68 116.59 1qsm s LEU 93 Ca -0.04 0.69 -0.20 0.00 0.69 0.00 0.00 54.13 55.26 1qsm s LEU 93 Cb -0.08 1.03 0.08 0.00 -0.43 0.00 0.00 46.19 46.79 1qsm s LEU 93 CO 0.01 -0.17 0.74 -0.47 -0.29 0.00 0.00 176.35 176.17 1qsm s TYR 94 N 1.15 -0.88 -0.02 5.38 5.04 -0.36 -5.00 117.35 122.65 1qsm s TYR 94 Ca -0.08 1.93 0.04 0.00 -2.44 0.00 0.00 57.07 56.52 1qsm s TYR 94 Cb -0.08 0.45 -0.01 0.00 0.35 0.00 0.00 41.96 42.67 1qsm s TYR 94 CO -0.09 -0.43 -0.15 0.08 -1.34 0.00 0.00 175.55 173.62 1qsm s VAL 95 N 1.00 1.21 0.37 3.14 1.01 -1.26 -0.10 120.40 125.77 1qsm s VAL 95 Ca -0.05 -0.63 -0.26 0.00 0.00 0.00 0.00 61.98 61.04 1qsm s VAL 95 Cb -0.05 -1.02 -0.12 0.00 0.00 0.00 0.00 36.38 35.19 1qsm s VAL 95 CO -0.10 0.35 1.04 0.47 0.00 0.00 0.00 175.10 176.86 1qsm n ASP 96 N 2.89 1.44 -0.28 3.32 10.43 -0.23 -4.82 116.55 129.30 1qsm n ASP 96 Ca -0.16 1.10 0.03 0.00 2.57 0.00 0.00 54.79 58.33 1qsm n ASP 96 Cb 0.54 -1.35 0.16 0.00 1.84 0.00 0.00 41.12 42.32 1qsm n ASP 96 CO 0.00 0.00 0.00 -0.33 -1.07 0.00 0.00 177.20 175.80 1qsm h GLU 97 N 1.80 0.71 0.00 -1.24 5.08 -1.99 0.15 114.58 119.09 1qsm h GLU 97 Ca -0.43 -0.04 0.00 0.00 -1.00 0.00 0.00 59.36 57.89 1qsm h GLU 97 Cb 1.33 -0.16 0.00 0.00 0.50 0.00 0.00 28.75 30.42 1qsm h GLU 97 CO 0.59 0.47 0.00 0.27 -1.00 0.00 0.00 179.01 179.33 1qsm n ASN 98 N -4.78 0.22 -0.72 1.42 0.23 -1.26 -3.04 115.26 107.33 1qsm n ASN 98 Ca 0.13 0.54 0.06 0.00 -0.53 0.00 0.00 54.58 54.78 1qsm n ASN 98 Cb 0.28 -0.59 0.19 0.00 -2.08 0.00 0.00 39.78 37.58 1qsm n ASN 98 CO 0.00 0.00 0.00 -1.20 -0.93 0.00 0.00 177.26 175.13 1qsm n SER 99 N -1.72 3.23 -4.86 0.53 7.64 -0.01 -5.03 113.62 113.39 1qsm n SER 99 Ca 0.05 -2.30 -0.31 0.00 1.01 0.00 0.00 58.87 57.32 1qsm n SER 99 Cb 0.28 -0.33 -0.01 0.00 -1.01 0.00 0.00 64.21 63.14 1qsm n SER 99 CO 0.00 0.00 0.00 -0.13 -3.01 0.00 0.00 175.04 171.90 1qsm s ARG 100 N -1.54 3.75 -1.25 1.43 0.52 -0.90 -4.15 118.95 116.81 1qsm s ARG 100 Ca 0.29 0.78 -0.08 0.00 -0.52 0.00 0.00 55.73 56.20 1qsm s ARG 100 Cb 0.19 -2.15 0.01 0.00 0.52 0.00 0.00 34.95 33.52 1qsm s ARG 100 CO 0.14 -0.38 1.03 0.28 0.02 0.00 0.00 175.30 176.38 1qsm n VAL 101 N -2.12 -2.63 -0.21 3.52 0.31 -1.26 -4.89 118.33 111.05 1qsm n VAL 101 Ca 0.06 0.00 0.00 0.00 -0.01 0.00 0.00 64.34 64.39 1qsm n VAL 101 Cb 0.54 -3.72 0.00 0.00 -0.91 0.00 0.00 33.84 29.75 1qsm n VAL 101 CO 0.00 0.00 0.00 0.29 -1.32 0.00 0.00 176.83 175.80 1qsm n LYS 102 N -4.51 -0.34 0.00 5.55 5.02 -1.26 -5.00 118.16 117.61 1qsm n LYS 102 Ca -0.00 -0.52 0.00 0.00 -2.02 0.00 0.00 58.31 55.77 1qsm n LYS 102 Cb 0.56 -0.89 0.00 0.00 -0.02 0.00 0.00 35.03 34.68 1qsm n LYS 102 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 1qsm n GLY 103 N -0.06 0.29 0.32 0.72 0.00 -1.26 -4.99 105.19 100.22 1qsm n GLY 103 Ca 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 46.02 45.98 1qsm n GLY 103 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1qsm h ALA 104 N 0.00 1.04 -0.07 4.61 0.00 -1.95 -1.38 119.26 121.52 1qsm h ALA 104 Ca 0.00 -0.06 -0.00 0.00 0.00 0.00 0.00 54.91 54.85 1qsm h ALA 104 Cb 0.00 -0.33 -0.00 0.00 0.00 0.00 0.00 17.79 17.46 1qsm h ALA 104 CO 0.00 0.45 0.03 0.78 0.00 0.00 0.00 179.25 180.51 1qsm h GLY 105 N 1.11 0.10 1.54 0.00 0.00 -1.94 -1.04 103.07 102.84 1qsm h GLY 105 Ca 0.30 -0.05 -0.05 0.00 0.00 0.00 0.00 47.33 47.53 1qsm h GLY 105 CO -0.07 0.05 -0.00 -1.33 0.00 0.00 0.00 176.54 175.19 1qsm h GLY 106 N -0.00 0.62 1.44 4.60 0.00 -1.95 -2.46 103.07 105.33 1qsm h GLY 106 Ca 0.02 -0.37 -0.13 0.00 0.00 0.00 0.00 47.33 46.85 1qsm h GLY 106 CO -0.00 0.35 -0.34 0.50 0.00 0.00 0.00 176.54 177.05 1qsm h LYS 107 N 0.55 0.62 -0.60 4.80 1.57 -1.02 -1.08 116.57 121.41 1qsm h LYS 107 Ca 0.12 -0.29 -0.09 0.00 -1.87 0.00 0.00 60.65 58.52 1qsm h LYS 107 Cb 0.35 -0.01 -0.02 0.00 0.08 0.00 0.00 32.23 32.63 1qsm h LYS 107 CO 0.01 0.88 0.04 -0.07 -0.57 0.00 0.00 179.45 179.74 1qsm h LEU 108 N 0.53 0.99 -0.45 2.94 3.38 -0.90 -0.70 115.31 121.10 1qsm h LEU 108 Ca 0.06 -0.26 -0.17 0.00 0.09 0.00 0.00 57.88 57.59 1qsm h LEU 108 Cb 0.84 -0.26 -0.00 0.00 0.09 0.00 0.00 40.66 41.32 1qsm h LEU 108 CO 0.07 1.02 -0.64 0.40 0.09 0.00 0.00 178.44 179.39 1qsm h ILE 109 N 0.95 1.34 -0.43 1.22 2.04 -1.28 -2.93 117.51 118.42 1qsm h ILE 109 Ca 0.18 -1.94 -0.10 0.00 1.00 0.00 0.00 64.86 63.99 1qsm h ILE 109 Cb 0.50 1.92 -0.02 0.00 -0.74 0.00 0.00 36.82 38.48 1qsm h ILE 109 CO 0.02 0.60 -0.15 -0.61 0.00 0.00 0.00 178.15 178.00 1qsm h GLN 110 N 0.38 0.81 -0.68 2.37 5.75 -0.99 -1.86 115.11 120.89 1qsm h GLN 110 Ca -0.01 -0.29 0.04 0.00 -0.15 0.00 0.00 58.65 58.24 1qsm h GLN 110 Cb 1.20 -0.05 -0.05 0.00 1.07 0.00 0.00 27.48 29.65 1qsm h GLN 110 CO 0.12 0.91 0.40 0.35 -2.65 0.00 0.00 178.83 177.96 1qsm h PHE 111 N 0.72 0.74 -0.66 3.99 3.57 -1.01 0.74 116.94 125.03 1qsm h PHE 111 Ca 0.11 0.02 -0.05 0.00 3.53 0.00 0.00 57.97 61.58 1qsm h PHE 111 Cb 0.66 -0.24 -0.03 0.00 2.79 0.00 0.00 35.95 39.13 1qsm h PHE 111 CO 0.04 0.39 0.20 0.28 -2.23 0.00 0.00 178.31 176.99 1qsm h VAL 112 N 0.76 1.25 -0.55 1.41 2.07 -1.33 -1.30 116.25 118.56 1qsm h VAL 112 Ca 0.29 -0.87 0.04 0.00 0.82 0.00 0.00 66.70 66.97 1qsm h VAL 112 Cb 0.11 0.56 -0.04 0.00 -1.52 0.00 0.00 31.29 30.40 1qsm h VAL 112 CO -0.14 0.34 0.31 1.88 0.02 0.00 0.00 177.57 179.97 1qsm h TYR 113 N 0.96 0.57 -0.33 1.57 0.05 -0.34 0.19 116.97 119.65 1qsm h TYR 113 Ca 0.21 0.02 -0.05 0.00 0.05 0.00 0.00 58.73 58.96 1qsm h TYR 113 Cb 0.30 -0.18 -0.01 0.00 1.01 0.00 0.00 36.73 37.86 1qsm h TYR 113 CO 0.02 0.30 -0.01 -0.44 -1.05 0.00 0.00 178.16 176.98 1qsm h ASP 114 N 0.60 0.58 -0.35 3.88 3.32 -0.69 -2.04 116.42 121.71 1qsm h ASP 114 Ca 0.23 -0.31 -0.11 0.00 0.02 0.00 0.00 57.03 56.86 1qsm h ASP 114 Cb 0.09 -0.16 -0.02 0.00 0.22 0.00 0.00 39.33 39.47 1qsm h ASP 114 CO -0.13 0.75 -0.17 -0.33 -1.72 0.00 0.00 179.24 177.64 1qsm h GLU 115 N 0.39 0.82 -0.62 3.56 4.39 -0.99 -1.78 114.58 120.35 1qsm h GLU 115 Ca 0.09 -0.31 0.04 0.00 0.34 0.00 0.00 59.36 59.53 1qsm h GLU 115 Cb 0.46 -0.05 -0.05 0.00 -0.10 0.00 0.00 28.75 29.01 1qsm h GLU 115 CO 0.02 0.93 0.36 0.00 -1.16 0.00 0.00 179.01 179.16 1qsm h ALA 116 N 1.08 0.81 -0.38 3.43 0.00 -0.48 0.80 119.26 124.52 1qsm h ALA 116 Ca 0.11 0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.02 1qsm h ALA 116 Cb 0.68 -0.14 -0.02 0.00 0.00 0.00 0.00 17.79 18.31 1qsm h ALA 116 CO 0.05 0.06 0.24 -0.44 0.00 0.00 0.00 179.25 179.16 1qsm h ASP 117 N 0.68 0.45 -0.23 0.00 3.32 -1.01 -1.47 116.42 118.16 1qsm h ASP 117 Ca 0.26 -0.04 -0.04 0.00 0.02 0.00 0.00 57.03 57.23 1qsm h ASP 117 Cb 0.11 -0.11 -0.02 0.00 0.22 0.00 0.00 39.33 39.52 1qsm h ASP 117 CO -0.14 0.36 0.02 0.11 -1.72 0.00 0.00 179.24 177.87 1qsm h LYS 118 N 0.51 0.51 0.00 3.56 1.57 -0.56 -2.07 116.57 120.09 1qsm h LYS 118 Ca 0.14 -0.10 0.00 0.00 -1.87 0.00 0.00 60.65 58.82 1qsm h LYS 118 Cb -0.02 -0.08 0.00 0.00 0.08 0.00 0.00 32.23 32.21 1qsm h LYS 118 CO -0.03 0.52 0.00 1.28 -0.57 0.00 0.00 179.45 180.65 1qsm n LEU 119 N -4.30 0.00 -0.89 2.94 4.77 0.20 -4.91 117.00 114.81 1qsm n LEU 119 Ca 0.02 0.28 -0.10 0.00 -0.03 0.00 0.00 56.01 56.17 1qsm n LEU 119 Cb 0.22 -0.28 -0.03 0.00 -2.33 0.00 0.00 43.42 41.00 1qsm n LEU 119 CO 0.38 -0.00 -0.11 0.61 -1.33 0.00 0.00 177.39 176.94 1qsm n GLY 120 N 1.25 0.79 2.25 -0.72 0.00 -0.76 -4.94 105.19 103.05 1qsm n GLY 120 Ca 0.14 -0.54 -0.24 0.00 0.00 0.00 0.00 46.02 45.38 1qsm n GLY 120 CO 0.00 0.00 0.00 -1.30 0.00 0.00 0.00 173.32 172.02 1qsm n THR 121 N -3.10 -0.02 0.30 2.61 -2.24 -0.63 -4.85 114.28 106.34 1qsm n THR 121 Ca -0.11 -4.30 0.18 0.00 -2.27 0.00 0.00 64.05 57.55 1qsm n THR 121 Cb 0.41 -1.87 0.89 0.00 -2.10 0.00 0.00 70.33 67.66 1qsm n THR 121 CO 0.00 0.00 0.00 1.55 -0.57 0.00 0.00 175.07 176.05 1qsm h PRO 122 N 3.95 0.00 -6.06 -0.78 0.13 -1.86 -3.38 132.00 124.00 1qsm h PRO 122 Ca 0.10 0.00 -0.49 0.00 -0.87 0.00 0.00 66.00 64.74 1qsm h PRO 122 Cb 0.84 0.00 -0.05 0.00 0.13 0.00 0.00 31.00 31.92 1qsm h PRO 122 CO 0.54 0.00 1.21 0.45 -0.23 0.00 0.00 178.00 179.97 1qsm s SER 123 N -4.95 5.57 -0.09 1.44 0.15 -1.26 -4.89 113.70 109.67 1qsm s SER 123 Ca -0.02 -0.11 0.00 0.00 0.70 0.00 0.00 55.95 56.52 1qsm s SER 123 Cb 0.10 -2.54 -0.03 0.00 -1.71 0.00 0.00 66.02 61.84 1qsm s SER 123 CO 0.40 -2.23 -0.07 -0.69 1.20 0.00 0.00 173.24 171.85 1qsm s VAL 124 N 8.06 3.68 0.22 4.45 1.01 -1.26 -0.57 120.40 135.98 1qsm s VAL 124 Ca 0.58 -0.48 -0.10 0.00 0.00 0.00 0.00 61.98 61.98 1qsm s VAL 124 Cb -0.10 -2.52 -0.01 0.00 0.00 0.00 0.00 36.38 33.75 1qsm s VAL 124 CO 0.15 0.58 0.38 -0.72 0.00 0.00 0.00 175.10 175.48 1qsm s TYR 125 N -0.52 0.50 0.27 5.22 -0.85 -0.56 -4.99 117.35 116.42 1qsm s TYR 125 Ca 0.08 -0.83 -0.17 0.00 -0.52 0.00 0.00 57.07 55.62 1qsm s TYR 125 Cb -0.12 0.01 0.06 0.00 0.38 0.00 0.00 41.96 42.30 1qsm s TYR 125 CO 0.02 -0.88 0.86 -2.67 -1.52 0.00 0.00 175.55 171.36 1qsm n TRP 126 N -0.33 -1.79 -3.73 -3.49 2.14 -1.26 -1.03 117.44 107.95 1qsm n TRP 126 Ca -0.02 -1.46 -0.12 0.00 2.07 0.00 0.00 57.50 57.96 1qsm n TRP 126 Cb 0.63 0.72 -0.11 0.00 -0.81 0.00 0.00 31.31 31.74 1qsm n TRP 126 CO 0.00 0.00 0.00 0.00 2.07 0.00 0.00 177.69 179.76 1qsm s THR 128 N 0.74 2.21 0.29 0.00 -1.32 -1.26 -5.09 115.64 111.21 1qsm s THR 128 Ca -0.04 -1.84 -0.29 0.00 -1.21 0.00 0.00 61.69 58.30 1qsm s THR 128 Cb -0.05 -2.98 -0.09 0.00 -1.51 0.00 0.00 72.50 67.86 1qsm s THR 128 CO -0.05 -0.02 1.06 -0.62 -2.21 0.00 0.00 174.62 172.78 1qsm s ASP 129 N -3.81 7.26 0.43 8.08 -1.08 -1.26 -4.91 116.67 121.38 1qsm s ASP 129 Ca 0.38 2.18 0.29 0.00 -0.52 0.00 0.00 52.55 54.88 1qsm s ASP 129 Cb 0.06 -2.62 1.55 0.00 -1.46 0.00 0.00 42.92 40.45 1qsm s ASP 129 CO 0.20 -0.14 1.89 1.05 0.52 0.00 0.00 175.17 178.69 1qsm h GLU 130 N 3.67 0.00 0.00 4.34 4.11 -2.06 -0.96 114.58 123.68 1qsm h GLU 130 Ca -0.47 0.00 0.00 0.00 0.07 0.00 0.00 59.36 58.96 1qsm h GLU 130 Cb 1.21 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.46 1qsm h GLU 130 CO 0.66 0.00 -0.81 -1.13 0.07 0.00 0.00 179.01 177.80 1qsm n SER 131 N -2.52 0.63 -4.57 3.06 3.41 -1.26 -4.70 113.62 107.67 1qsm n SER 131 Ca -0.02 -0.23 -0.42 0.00 -0.26 0.00 0.00 58.87 57.94 1qsm n SER 131 Cb 0.06 0.55 -0.01 0.00 -0.26 0.00 0.00 64.21 64.55 1qsm n SER 131 CO 0.00 0.00 0.00 0.21 -0.16 0.00 0.00 175.04 175.09 1qsm s ASN 132 N -3.64 6.71 0.27 4.04 3.84 -0.37 -4.76 114.94 121.05 1qsm s ASN 132 Ca 0.07 -2.08 0.15 0.00 0.21 0.00 0.00 52.86 51.20 1qsm s ASN 132 Cb 0.15 -2.57 0.10 0.00 -0.55 0.00 0.00 41.25 38.39 1qsm s ASN 132 CO 0.77 -1.28 1.46 0.45 -2.79 0.00 0.00 177.10 175.70 1qsm h HIS 133 N 8.43 0.00 -0.33 0.43 3.86 -1.85 -2.86 115.15 122.83 1qsm h HIS 133 Ca 0.35 0.00 -0.03 0.00 -1.16 0.00 0.00 60.37 59.53 1qsm h HIS 133 Cb 0.93 0.00 -0.01 0.00 1.06 0.00 0.00 27.41 29.38 1qsm h HIS 133 CO 1.36 0.53 0.09 -0.09 0.86 0.00 0.00 177.93 180.68 1qsm h ARG 134 N 0.00 0.52 -0.27 2.45 2.43 -1.99 -1.90 114.38 115.62 1qsm h ARG 134 Ca -0.01 -0.12 -0.06 0.00 -0.81 0.00 0.00 59.98 58.98 1qsm h ARG 134 Cb 1.37 -0.07 -0.01 0.00 -0.42 0.00 0.00 29.97 30.84 1qsm h ARG 134 CO 0.07 0.57 -0.08 0.00 -1.51 0.00 0.00 179.97 179.02 1qsm h ALA 135 N 0.93 0.37 0.00 2.80 0.00 -1.97 -2.96 119.26 118.43 1qsm h ALA 135 Ca 0.10 -0.28 0.00 0.00 0.00 0.00 0.00 54.91 54.73 1qsm h ALA 135 Cb 0.28 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 17.97 1qsm h ALA 135 CO -0.00 0.19 0.00 1.96 0.00 0.00 0.00 179.25 181.40 1qsm h GLN 136 N 0.27 0.00 0.00 0.00 4.20 -1.39 -0.25 115.11 117.93 1qsm h GLN 136 Ca 0.07 0.00 -0.03 0.00 0.06 0.00 0.00 58.65 58.75 1qsm h GLN 136 Cb 0.56 0.00 -0.00 0.00 0.30 0.00 0.00 27.48 28.34 1qsm h GLN 136 CO 0.03 0.00 -0.14 1.25 -0.67 0.00 0.00 178.83 179.30 1qsm h LEU 137 N 0.00 0.00 0.01 1.46 5.85 -1.17 -2.02 115.31 119.44 1qsm h LEU 137 Ca 0.00 0.00 -0.39 0.00 0.84 0.00 0.00 57.88 58.33 1qsm h LEU 137 Cb 0.12 0.00 -0.06 0.00 0.37 0.00 0.00 40.66 41.09 1qsm h LEU 137 CO 0.00 0.14 -2.20 -0.11 -0.34 0.00 0.00 178.44 175.93 1qsm n LEU 138 N -3.61 2.17 -0.08 2.25 7.94 -0.18 -4.46 117.00 121.03 1qsm n LEU 138 Ca -0.02 0.27 0.21 0.00 -1.11 0.00 0.00 56.01 55.37 1qsm n LEU 138 Cb 0.27 -0.89 0.66 0.00 0.53 0.00 0.00 43.42 43.99 1qsm n LEU 138 CO 0.31 0.59 1.21 1.88 -1.11 0.00 0.00 177.39 180.27 1qsm h TYR 139 N -0.74 0.09 0.00 1.96 0.99 -1.26 0.17 116.97 118.18 1qsm h TYR 139 Ca -0.58 0.00 0.00 0.00 2.00 0.00 0.00 58.73 60.15 1qsm h TYR 139 Cb 1.63 -0.03 0.00 0.00 1.00 0.00 0.00 36.73 39.33 1qsm h TYR 139 CO -0.01 0.03 0.00 -0.24 -0.00 0.00 0.00 178.16 177.94 1qsm h VAL 140 N 0.08 0.00 0.03 -2.88 3.04 -1.58 -0.18 116.25 114.76 1qsm h VAL 140 Ca 0.32 -0.42 -0.36 0.00 -1.01 0.00 0.00 66.70 65.24 1qsm h VAL 140 Cb 1.16 1.29 -0.05 0.00 -2.01 0.00 0.00 31.29 31.67 1qsm h VAL 140 CO -0.03 0.00 -2.17 0.29 -1.01 0.00 0.00 177.57 174.65 1qsm n LYS 141 N -2.50 0.68 0.00 4.17 5.02 0.55 -4.38 118.16 121.70 1qsm n LYS 141 Ca 0.03 0.16 0.12 0.00 -2.02 0.00 0.00 58.31 56.60 1qsm n LYS 141 Cb 0.32 -1.62 0.07 0.00 -0.02 0.00 0.00 35.03 33.78 1qsm n LYS 141 CO 0.00 0.00 0.00 1.33 -0.52 0.00 0.00 177.40 178.21 1qsm n VAL 142 N -3.11 0.00 -2.40 -0.18 0.24 -0.87 -5.02 118.33 106.99 1qsm n VAL 142 Ca -0.33 -0.43 0.00 0.00 -2.04 0.00 0.00 64.34 61.55 1qsm n VAL 142 Cb 1.07 1.42 0.00 0.00 -1.47 0.00 0.00 33.84 34.85 1qsm n VAL 142 CO 0.00 0.00 0.00 0.61 -2.14 0.00 0.00 176.83 175.30 1qsm n GLY 143 N 1.37 2.38 3.10 7.63 0.00 -0.08 -5.05 105.19 114.54 1qsm n GLY 143 Ca 0.13 -0.77 -0.12 0.00 0.00 0.00 0.00 46.02 45.25 1qsm n GLY 143 CO 0.00 0.00 0.00 -2.52 0.00 0.00 0.00 173.32 170.80 1qsm s TYR 144 N -3.76 -0.07 -0.14 1.61 -0.85 -1.26 -4.44 117.35 108.45 1qsm s TYR 144 Ca 0.00 0.15 -0.29 0.00 -0.52 0.00 0.00 57.07 56.40 1qsm s TYR 144 Cb 0.00 0.01 -0.02 0.00 0.38 0.00 0.00 41.96 42.33 1qsm s TYR 144 CO 0.00 -0.22 1.33 0.21 -1.52 0.00 0.00 175.55 175.35 1qsm s LYS 145 N -0.79 4.23 0.24 -3.49 2.20 -1.26 -5.01 119.74 115.86 1qsm s LYS 145 Ca -0.09 1.76 -0.28 0.00 -0.36 0.00 0.00 55.97 57.01 1qsm s LYS 145 Cb -0.05 -3.79 -0.09 0.00 -1.51 0.00 0.00 37.83 32.39 1qsm s LYS 145 CO 0.01 -0.72 0.90 0.00 -0.36 0.00 0.00 175.35 175.19 1qsm s ALA 146 N 3.50 3.33 -0.35 3.13 0.00 -1.26 -4.94 121.76 125.17 1qsm s ALA 146 Ca 0.58 0.53 -0.06 0.00 0.00 0.00 0.00 51.96 53.02 1qsm s ALA 146 Cb -0.24 -3.14 -0.17 0.00 0.00 0.00 0.00 23.12 19.57 1qsm s ALA 146 CO 0.18 0.22 2.84 -0.35 0.00 0.00 0.00 175.76 178.65 1qsm n PRO 147 N 1.26 1.93 -4.45 0.00 -0.04 -1.26 -4.87 135.00 127.58 1qsm n PRO 147 Ca -0.02 -1.07 -0.23 0.00 -0.04 0.00 0.00 63.50 62.14 1qsm n PRO 147 Cb 0.48 -2.09 -0.10 0.00 -0.04 0.00 0.00 33.50 31.75 1qsm n PRO 147 CO 0.00 0.00 0.00 0.15 -0.04 0.00 0.00 175.50 175.61 1qsm s LYS 148 N 1.80 1.62 -0.05 0.54 1.02 -1.26 -5.14 119.74 118.27 1qsm s LYS 148 Ca 0.53 -1.74 0.06 0.00 0.02 0.00 0.00 55.97 54.84 1qsm s LYS 148 Cb 0.22 -1.65 -0.01 0.00 -0.52 0.00 0.00 37.83 35.86 1qsm s LYS 148 CO -0.01 0.30 -0.24 0.42 -0.92 0.00 0.00 175.35 174.90 1qsm s ILE 149 N -2.59 2.20 -0.22 2.17 -1.09 -1.26 -5.12 121.20 115.28 1qsm s ILE 149 Ca 0.29 -1.02 -0.10 0.00 -2.23 0.00 0.00 60.65 57.59 1qsm s ILE 149 Cb -0.04 -1.80 -0.05 0.00 -1.58 0.00 0.00 42.46 38.99 1qsm s ILE 149 CO 0.14 0.57 0.13 -0.22 -1.23 0.00 0.00 174.94 174.33 1qsm s LEU 150 N -0.29 4.03 -0.07 2.97 2.96 -1.26 -5.08 118.68 121.93 1qsm s LEU 150 Ca 0.01 0.10 0.03 0.00 -0.22 0.00 0.00 54.13 54.04 1qsm s LEU 150 Cb -0.13 -2.07 -0.02 0.00 0.50 0.00 0.00 46.19 44.47 1qsm s LEU 150 CO 0.02 0.09 -0.14 -0.31 -1.32 0.00 0.00 176.35 174.70 1qsm s TYR 151 N 0.87 2.74 0.13 5.38 1.51 -1.26 -5.13 117.35 121.58 1qsm s TYR 151 Ca 0.07 -0.25 0.10 0.00 -1.01 0.00 0.00 57.07 55.98 1qsm s TYR 151 Cb -0.13 -1.68 -0.04 0.00 -0.11 0.00 0.00 41.96 40.00 1qsm s TYR 151 CO 0.03 0.11 -0.26 0.15 -1.11 0.00 0.00 175.55 174.47 1qsm s LYS 152 N -0.51 1.35 0.31 -0.62 1.02 -1.26 -5.10 119.74 114.93 1qsm s LYS 152 Ca 0.07 -1.32 -0.29 0.00 0.02 0.00 0.00 55.97 54.45 1qsm s LYS 152 Cb -0.12 -1.79 -0.11 0.00 -0.52 0.00 0.00 37.83 35.29 1qsm s LYS 152 CO 0.02 0.42 1.44 0.50 -0.92 0.00 0.00 175.35 176.80 1qsm s ARG 153 N -2.06 4.23 0.03 1.68 3.52 -1.26 -4.88 118.95 120.21 1qsm s ARG 153 Ca 0.13 2.39 -0.35 0.00 -0.13 0.00 0.00 55.73 57.77 1qsm s ARG 153 Cb -0.10 -3.05 -0.14 0.00 -1.56 0.00 0.00 34.95 30.10 1qsm s ARG 153 CO 0.06 -0.41 1.66 1.63 -0.81 0.00 0.00 175.30 177.42 1qsm n LYS 154 N 1.39 1.91 -0.30 5.12 5.02 -1.26 -1.28 118.16 128.75 1qsm n LYS 154 Ca 0.04 0.69 0.00 0.00 -2.02 0.00 0.00 58.31 57.02 1qsm n LYS 154 Cb 0.40 -2.46 0.00 0.00 -0.02 0.00 0.00 35.03 32.95 1qsm n LYS 154 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 1qsm n GLY 155 N 3.67 0.70 0.00 0.72 0.00 -1.26 -5.36 105.19 103.66 1qsm n GLY 155 Ca 0.20 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.22 1qsm n GLY 155 CO 0.00 0.00 0.00 -1.72 0.00 0.00 0.00 173.32 171.60