#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1qsm n GLU 6 N 0.00 1.06 0.08 4.33 0.00 -1.26 -4.92 120.64 119.94 1qsm n GLU 6 Ca 0.00 0.38 -0.05 0.00 0.00 0.00 0.00 57.16 57.49 1qsm n GLU 6 Cb 0.00 -2.02 -0.03 0.00 0.00 0.00 0.00 31.44 29.39 1qsm n GLU 6 CO 0.00 0.00 0.00 -0.44 0.00 0.00 0.00 177.13 176.69 1qsm h ASP 7 N 4.96 -0.40 -4.38 -1.84 3.32 -2.04 -3.49 116.42 112.55 1qsm h ASP 7 Ca -0.48 0.03 0.00 0.00 0.02 0.00 0.00 57.03 56.61 1qsm h ASP 7 Cb 1.34 0.13 -0.01 0.00 0.22 0.00 0.00 39.33 41.02 1qsm h ASP 7 CO 0.81 -0.19 -0.68 0.59 -1.72 0.00 0.00 179.24 178.05 1qsm n ASN 8 N -3.19 -5.58 -4.47 6.45 4.13 -1.26 -4.74 115.26 106.60 1qsm n ASN 8 Ca -0.03 0.94 -0.31 0.00 1.68 0.00 0.00 54.58 56.85 1qsm n ASN 8 Cb 0.13 -3.83 -0.13 0.00 -1.54 0.00 0.00 39.78 34.41 1qsm n ASN 8 CO 0.00 0.00 0.00 -0.63 0.28 0.00 0.00 177.26 176.91 1qsm s ILE 9 N -1.02 2.92 -0.01 2.41 1.01 -1.26 -2.63 121.20 122.62 1qsm s ILE 9 Ca -0.01 -1.02 0.06 0.00 0.00 0.00 0.00 60.65 59.67 1qsm s ILE 9 Cb 0.00 -2.20 -0.03 0.00 0.01 0.00 0.00 42.46 40.24 1qsm s ILE 9 CO 0.51 0.42 -0.17 0.28 0.00 0.00 0.00 174.94 175.98 1qsm s THR 10 N -0.87 2.85 -0.08 2.92 -1.32 -0.03 -4.94 115.64 114.17 1qsm s THR 10 Ca 0.14 -0.96 0.03 0.00 -1.21 0.00 0.00 61.69 59.69 1qsm s THR 10 Cb -0.11 -2.14 -0.02 0.00 -1.51 0.00 0.00 72.50 68.73 1qsm s THR 10 CO 0.04 0.48 -0.16 -0.69 -2.21 0.00 0.00 174.62 172.08 1qsm s VAL 11 N -0.80 2.82 0.13 5.08 1.01 -1.26 -0.34 120.40 127.03 1qsm s VAL 11 Ca 0.13 -0.78 -0.22 0.00 0.00 0.00 0.00 61.98 61.11 1qsm s VAL 11 Cb -0.10 -2.12 0.06 0.00 0.00 0.00 0.00 36.38 34.22 1qsm s VAL 11 CO 0.02 0.56 0.55 0.00 0.00 0.00 0.00 175.10 176.23 1qsm s ARG 12 N -0.18 1.19 0.55 2.72 1.70 -0.76 -4.96 118.95 119.22 1qsm s ARG 12 Ca -0.01 -0.47 -0.22 0.00 -0.47 0.00 0.00 55.73 54.57 1qsm s ARG 12 Cb -0.13 0.54 -0.05 0.00 -0.57 0.00 0.00 34.95 34.74 1qsm s ARG 12 CO 0.03 -0.49 1.37 -0.06 -1.08 0.00 0.00 175.30 175.07 1qsm s PHE 13 N -3.50 2.24 0.70 5.89 0.40 -1.26 -0.33 117.98 122.11 1qsm s PHE 13 Ca 0.00 1.36 -0.14 0.00 -0.60 0.00 0.00 56.93 57.56 1qsm s PHE 13 Cb -0.00 -3.83 0.02 0.00 0.51 0.00 0.00 43.02 39.71 1qsm s PHE 13 CO -0.10 -3.01 1.11 0.14 0.70 0.00 0.00 175.22 174.06 1qsm s VAL 14 N -1.29 3.21 0.35 -0.44 -7.23 -0.40 -4.78 120.40 109.83 1qsm s VAL 14 Ca 0.72 0.51 0.03 0.00 -1.81 0.00 0.00 61.98 61.44 1qsm s VAL 14 Cb -0.41 -3.02 -0.05 0.00 0.56 0.00 0.00 36.38 33.46 1qsm s VAL 14 CO 0.49 -0.40 0.09 0.42 -0.31 0.00 0.00 175.10 175.39 1qsm s THR 15 N -2.48 0.89 0.53 5.32 -4.23 -1.26 -4.94 115.64 109.46 1qsm s THR 15 Ca 0.66 -2.00 0.21 0.00 -1.18 0.00 0.00 61.69 59.37 1qsm s THR 15 Cb -0.20 -2.59 0.33 0.00 1.34 0.00 0.00 72.50 71.38 1qsm s THR 15 CO 0.46 0.00 2.08 -0.33 -0.54 0.00 0.00 174.62 176.28 1qsm h GLU 16 N 2.00 0.00 0.00 3.99 5.08 -1.99 -1.19 114.58 122.47 1qsm h GLU 16 Ca -0.38 0.00 -0.04 0.00 -1.00 0.00 0.00 59.36 57.93 1qsm h GLU 16 Cb 1.26 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 30.50 1qsm h GLU 16 CO 0.64 0.00 -0.20 -0.91 -1.00 0.00 0.00 179.01 177.54 1qsm h ASN 17 N 0.00 0.00 1.07 1.42 4.21 -2.02 -2.94 115.58 117.31 1qsm h ASN 17 Ca 0.12 0.00 0.00 0.00 1.21 0.00 0.00 56.30 57.63 1qsm h ASN 17 Cb 0.49 0.00 0.00 0.00 -1.12 0.00 0.00 38.32 37.69 1qsm h ASN 17 CO -0.00 0.20 -0.05 0.47 -1.29 0.00 0.00 177.43 176.76 1qsm n ASP 18 N -3.42 0.23 -0.30 5.81 8.00 -0.45 -4.35 116.55 122.07 1qsm n ASP 18 Ca -0.00 0.46 -0.11 0.00 0.71 0.00 0.00 54.79 55.84 1qsm n ASP 18 Cb 0.39 -0.50 -0.09 0.00 -0.02 0.00 0.00 41.12 40.91 1qsm n ASP 18 CO 0.00 0.00 0.00 0.50 -0.39 0.00 0.00 177.20 177.31 1qsm h LYS 19 N 0.00 -0.15 -0.75 -1.24 1.63 -1.59 -0.53 116.57 113.94 1qsm h LYS 19 Ca 0.00 0.01 0.14 0.00 -0.85 0.00 0.00 60.65 59.95 1qsm h LYS 19 Cb 0.56 0.03 -0.09 0.00 -0.60 0.00 0.00 32.23 32.13 1qsm h LYS 19 CO 0.00 -0.10 0.30 1.49 -3.45 0.00 0.00 179.45 177.68 1qsm h GLU 20 N -0.16 0.43 0.02 1.90 4.81 -1.84 -1.00 114.58 118.74 1qsm h GLU 20 Ca 0.14 -0.03 -0.00 0.00 -0.13 0.00 0.00 59.36 59.34 1qsm h GLU 20 Cb 0.50 -0.10 0.00 0.00 0.63 0.00 0.00 28.75 29.78 1qsm h GLU 20 CO -0.80 0.28 -0.01 0.78 -0.73 0.00 0.00 179.01 178.53 1qsm h GLY 21 N 0.44 -0.03 0.40 1.92 0.00 -1.65 -2.70 103.07 101.44 1qsm h GLY 21 Ca 0.41 0.01 0.11 0.00 0.00 0.00 0.00 47.33 47.86 1qsm h GLY 21 CO -0.40 -0.01 0.35 -0.25 0.00 0.00 0.00 176.54 176.23 1qsm h TRP 22 N -0.57 0.62 -0.28 5.60 7.01 -0.85 -1.02 115.95 126.46 1qsm h TRP 22 Ca -0.00 0.03 -0.06 0.00 2.11 0.00 0.00 58.89 60.96 1qsm h TRP 22 Cb 0.54 -0.17 -0.02 0.00 -2.10 0.00 0.00 29.16 27.42 1qsm h TRP 22 CO 0.11 0.20 -0.10 0.37 -2.79 0.00 0.00 178.44 176.22 1qsm h GLN 23 N 0.57 0.46 -0.54 2.65 4.15 -1.23 0.15 115.11 121.32 1qsm h GLN 23 Ca 0.37 -0.12 -0.01 0.00 0.77 0.00 0.00 58.65 59.66 1qsm h GLN 23 Cb 0.43 -0.05 -0.03 0.00 0.21 0.00 0.00 27.48 28.04 1qsm h GLN 23 CO -0.30 0.57 0.30 -0.09 -1.93 0.00 0.00 178.83 177.38 1qsm h ARG 24 N 0.43 0.76 -0.44 1.69 2.43 -0.86 -0.74 114.38 117.66 1qsm h ARG 24 Ca 0.08 -0.09 -0.15 0.00 -0.81 0.00 0.00 59.98 59.02 1qsm h ARG 24 Cb 0.45 -0.15 -0.01 0.00 -0.42 0.00 0.00 29.97 29.84 1qsm h ARG 24 CO 0.02 0.59 -0.30 -0.07 -1.51 0.00 0.00 179.97 178.70 1qsm h LEU 25 N 0.73 1.02 -0.79 3.80 3.38 -0.83 -2.47 115.31 120.16 1qsm h LEU 25 Ca 0.19 -0.43 0.08 0.00 0.09 0.00 0.00 57.88 57.81 1qsm h LEU 25 Cb 0.05 -0.29 -0.07 0.00 0.09 0.00 0.00 40.66 40.45 1qsm h LEU 25 CO -0.03 1.23 0.45 -0.25 0.09 0.00 0.00 178.44 179.94 1qsm h TRP 26 N 0.82 0.83 -0.40 1.13 -0.00 -0.31 0.17 115.95 118.19 1qsm h TRP 26 Ca 0.09 0.03 -0.07 0.00 -0.00 0.00 0.00 58.89 58.94 1qsm h TRP 26 Cb 0.89 -0.25 -0.01 0.00 -0.00 0.00 0.00 29.16 29.78 1qsm h TRP 26 CO 0.06 0.37 -0.01 0.87 -0.00 0.00 0.00 178.44 179.73 1qsm h LYS 27 N 0.79 0.71 -0.75 2.65 6.56 -0.98 -2.14 116.57 123.41 1qsm h LYS 27 Ca 0.36 -0.23 -0.05 0.00 -1.06 0.00 0.00 60.65 59.67 1qsm h LYS 27 Cb 0.28 -0.06 -0.03 0.00 -0.57 0.00 0.00 32.23 31.84 1qsm h LYS 27 CO -0.22 0.80 0.26 0.77 -2.06 0.00 0.00 179.45 179.01 1qsm h SER 28 N 0.53 1.06 -0.84 0.86 0.02 -0.91 -1.41 113.55 112.86 1qsm h SER 28 Ca 0.11 -0.18 0.02 0.00 -0.84 0.00 0.00 61.79 60.90 1qsm h SER 28 Cb 0.49 -0.28 -0.04 0.00 0.14 0.00 0.00 62.40 62.71 1qsm h SER 28 CO 0.02 0.97 0.56 0.22 -1.14 0.00 0.00 176.83 177.45 1qsm h TYR 29 N 1.10 1.03 -0.23 3.45 3.20 -0.54 -0.68 116.97 124.31 1qsm h TYR 29 Ca 0.25 0.02 -0.17 0.00 3.14 0.00 0.00 58.73 61.97 1qsm h TYR 29 Cb 0.27 -0.35 -0.00 0.00 1.54 0.00 0.00 36.73 38.18 1qsm h TYR 29 CO 0.02 0.63 -0.54 1.96 -1.64 0.00 0.00 178.16 178.59 1qsm h GLN 30 N 1.09 0.69 -0.43 1.82 4.20 -0.72 -1.83 115.11 119.92 1qsm h GLN 30 Ca 0.32 -0.43 -0.06 0.00 0.06 0.00 0.00 58.65 58.54 1qsm h GLN 30 Cb -0.06 0.05 -0.02 0.00 0.30 0.00 0.00 27.48 27.75 1qsm h GLN 30 CO -0.08 1.05 0.04 -0.44 -0.67 0.00 0.00 178.83 178.72 1qsm h ASP 31 N 0.53 0.64 -0.11 1.46 3.45 -0.62 0.14 116.42 121.91 1qsm h ASP 31 Ca 0.01 -0.13 -0.02 0.00 0.43 0.00 0.00 57.03 57.33 1qsm h ASP 31 Cb 1.11 -0.17 -0.00 0.00 -0.56 0.00 0.00 39.33 39.71 1qsm h ASP 31 CO 0.11 0.69 0.01 0.15 -1.57 0.00 0.00 179.24 178.62 1qsm h PHE 32 N 0.65 0.21 0.00 4.55 3.57 -0.93 -2.65 116.94 122.35 1qsm h PHE 32 Ca 0.14 -0.03 0.00 0.00 3.53 0.00 0.00 57.97 61.60 1qsm h PHE 32 Cb 0.35 -0.06 0.00 0.00 2.79 0.00 0.00 35.95 39.04 1qsm h PHE 32 CO 0.02 0.43 0.00 0.66 -2.23 0.00 0.00 178.31 177.18 1qsm n TYR 33 N -4.81 0.00 -3.48 0.41 4.02 -0.71 -4.89 117.16 107.70 1qsm n TYR 33 Ca -0.06 0.00 -0.23 0.00 -0.01 0.00 0.00 57.90 57.60 1qsm n TYR 33 Cb 0.19 -0.25 0.07 0.00 -0.02 0.00 0.00 39.34 39.33 1qsm n TYR 33 CO 0.00 0.00 0.00 0.39 -1.01 0.00 0.00 176.86 176.24 1qsm n GLU 34 N -1.25 -7.33 -4.66 -0.72 1.02 0.32 -5.01 120.64 103.00 1qsm n GLU 34 Ca 0.12 0.82 -0.29 0.00 -0.02 0.00 0.00 57.16 57.79 1qsm n GLU 34 Cb 0.18 -5.78 -0.10 0.00 -0.02 0.00 0.00 31.44 25.73 1qsm n GLU 34 CO 0.00 0.00 0.00 0.14 1.18 0.00 0.00 177.13 178.45 1qsm s VAL 35 N -3.29 1.60 -0.26 2.62 -7.23 -0.17 -5.02 120.40 108.64 1qsm s VAL 35 Ca 0.53 -2.00 -0.01 0.00 -1.81 0.00 0.00 61.98 58.69 1qsm s VAL 35 Cb -0.23 -2.66 0.13 0.00 0.56 0.00 0.00 36.38 34.17 1qsm s VAL 35 CO 0.66 0.00 0.31 -0.55 -0.31 0.00 0.00 175.10 175.21 1qsm s SER 36 N -3.75 1.15 0.11 4.85 0.15 -1.26 -4.36 113.70 110.58 1qsm s SER 36 Ca 0.24 -0.39 -0.11 0.00 0.70 0.00 0.00 55.95 56.39 1qsm s SER 36 Cb 0.07 0.68 -0.06 0.00 -1.71 0.00 0.00 66.02 65.00 1qsm s SER 36 CO 0.12 -0.35 0.46 -0.36 1.20 0.00 0.00 173.24 174.31 1qsm s PHE 37 N 2.42 3.58 0.56 3.44 0.08 -1.26 -5.06 117.98 121.74 1qsm s PHE 37 Ca 0.10 0.87 -0.21 0.00 0.12 0.00 0.00 56.93 57.81 1qsm s PHE 37 Cb -0.14 -2.23 -0.04 0.00 -0.57 0.00 0.00 43.02 40.04 1qsm s PHE 37 CO -0.25 0.47 1.29 -1.25 -0.10 0.00 0.00 175.22 175.39 1qsm s PRO 38 N -2.00 3.08 0.65 0.24 0.04 -1.26 -4.86 135.00 130.89 1qsm s PRO 38 Ca 0.36 2.07 0.40 0.00 0.04 0.00 0.00 61.00 63.86 1qsm s PRO 38 Cb -0.14 -2.14 2.20 0.00 0.04 0.00 0.00 34.50 34.46 1qsm s PRO 38 CO 0.19 -1.18 2.29 0.22 0.04 0.00 0.00 177.00 178.55 1qsm h ASP 39 N 1.26 0.00 -0.24 6.66 3.58 -2.02 -1.95 116.42 123.72 1qsm h ASP 39 Ca -0.51 0.00 -0.05 0.00 0.42 0.00 0.00 57.03 56.89 1qsm h ASP 39 Cb 1.30 0.00 -0.02 0.00 1.72 0.00 0.00 39.33 42.33 1qsm h ASP 39 CO 0.56 0.00 -0.01 0.44 -2.88 0.00 0.00 179.24 177.36 1qsm h ASP 40 N 0.00 0.51 -0.11 2.28 3.32 -2.01 -2.80 116.42 117.62 1qsm h ASP 40 Ca 0.01 -0.10 -0.09 0.00 0.02 0.00 0.00 57.03 56.86 1qsm h ASP 40 Cb 0.11 -0.14 -0.01 0.00 0.22 0.00 0.00 39.33 39.51 1qsm h ASP 40 CO -0.00 0.59 -0.21 0.25 -1.72 0.00 0.00 179.24 178.15 1qsm h LEU 41 N 0.52 0.52 -0.54 1.55 5.85 -1.71 -1.82 115.31 119.69 1qsm h LEU 41 Ca 0.11 -0.17 0.00 0.00 0.84 0.00 0.00 57.88 58.67 1qsm h LEU 41 Cb 0.35 -0.14 -0.03 0.00 0.37 0.00 0.00 40.66 41.21 1qsm h LEU 41 CO 0.01 0.74 0.35 0.44 -0.34 0.00 0.00 178.44 179.64 1qsm h ASP 42 N 0.47 0.62 -0.60 1.25 5.19 -1.61 0.31 116.42 122.05 1qsm h ASP 42 Ca 0.07 -0.03 -0.09 0.00 -0.62 0.00 0.00 57.03 56.36 1qsm h ASP 42 Cb 0.63 -0.16 -0.02 0.00 0.18 0.00 0.00 39.33 39.96 1qsm h ASP 42 CO 0.04 0.46 0.01 0.44 -3.12 0.00 0.00 179.24 177.08 1qsm h ASP 43 N 0.73 1.04 -0.31 6.45 3.45 -1.45 -1.94 116.42 124.39 1qsm h ASP 43 Ca 0.20 -0.29 -0.05 0.00 0.43 0.00 0.00 57.03 57.31 1qsm h ASP 43 Cb -0.07 -0.28 -0.01 0.00 -0.56 0.00 0.00 39.33 38.41 1qsm h ASP 43 CO -0.04 1.08 -0.02 0.15 -1.57 0.00 0.00 179.24 178.84 1qsm h PHE 44 N 0.97 0.62 -0.16 4.55 3.57 -0.84 -0.06 116.94 125.58 1qsm h PHE 44 Ca 0.17 -0.12 -0.00 0.00 3.53 0.00 0.00 57.97 61.56 1qsm h PHE 44 Cb 0.54 -0.16 -0.01 0.00 2.79 0.00 0.00 35.95 39.12 1qsm h PHE 44 CO 0.04 0.71 0.10 -0.91 -2.23 0.00 0.00 178.31 176.01 1qsm h ASN 45 N 0.35 0.19 0.06 0.41 2.35 -0.90 -1.07 115.58 116.98 1qsm h ASN 45 Ca 0.08 -0.05 -0.04 0.00 -0.55 0.00 0.00 56.30 55.74 1qsm h ASN 45 Cb 0.48 -0.05 -0.01 0.00 0.05 0.00 0.00 38.32 38.79 1qsm h ASN 45 CO 0.02 0.19 -0.13 0.15 -1.65 0.00 0.00 177.43 176.01 1qsm h PHE 46 N 0.18 0.16 -0.58 1.19 3.57 -1.28 -0.36 116.94 119.82 1qsm h PHE 46 Ca 0.06 -0.02 -0.05 0.00 3.53 0.00 0.00 57.97 61.49 1qsm h PHE 46 Cb 0.03 -0.05 -0.02 0.00 2.79 0.00 0.00 35.95 38.70 1qsm h PHE 46 CO -0.05 0.29 0.15 0.78 -2.23 0.00 0.00 178.31 177.26 1qsm h GLY 47 N 0.65 0.99 1.47 2.40 0.00 -0.41 -2.49 103.07 105.68 1qsm h GLY 47 Ca 0.03 -0.61 -0.17 0.00 0.00 0.00 0.00 47.33 46.58 1qsm h GLY 47 CO 0.02 0.57 -0.59 3.21 0.00 0.00 0.00 176.54 179.75 1qsm h ARG 48 N 0.83 0.55 -0.04 4.80 3.08 -0.18 -2.54 114.38 120.87 1qsm h ARG 48 Ca 0.18 -0.37 0.01 0.00 0.07 0.00 0.00 59.98 59.88 1qsm h ARG 48 Cb 0.33 0.05 -0.01 0.00 0.08 0.00 0.00 29.97 30.42 1qsm h ARG 48 CO -0.00 0.98 -0.02 0.74 -1.07 0.00 0.00 179.97 180.60 1qsm h PHE 49 N 0.41 -0.05 0.00 3.04 0.04 -0.95 -2.62 116.94 116.81 1qsm h PHE 49 Ca -0.00 0.00 -0.01 0.00 2.80 0.00 0.00 57.97 60.77 1qsm h PHE 49 Cb 1.15 0.03 -0.00 0.00 2.20 0.00 0.00 35.95 39.33 1qsm h PHE 49 CO 0.05 -0.04 -0.03 -0.07 -0.60 0.00 0.00 178.31 177.62 1qsm h LEU 50 N -0.02 0.00 -8.55 1.54 3.38 -1.46 -3.42 115.31 106.77 1qsm h LEU 50 Ca 0.03 0.00 -0.59 0.00 0.09 0.00 0.00 57.88 57.40 1qsm h LEU 50 Cb 0.06 0.00 -0.10 0.00 0.09 0.00 0.00 40.66 40.70 1qsm h LEU 50 CO -0.06 0.03 0.69 -0.62 0.09 0.00 0.00 178.44 178.57 1qsm s ASP 51 N -5.77 6.41 0.52 -0.43 -1.08 -0.96 -4.92 116.67 110.44 1qsm s ASP 51 Ca 0.01 -0.12 0.35 0.00 -0.52 0.00 0.00 52.55 52.27 1qsm s ASP 51 Cb 0.09 -2.47 1.83 0.00 -1.46 0.00 0.00 42.92 40.91 1qsm s ASP 51 CO 0.56 -1.27 2.07 1.55 0.52 0.00 0.00 175.17 178.60 1qsm h PRO 52 N 9.33 0.00 -0.01 4.34 0.13 -1.83 -1.72 132.00 142.24 1qsm h PRO 52 Ca -0.25 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.88 1qsm h PRO 52 Cb 1.07 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.20 1qsm h PRO 52 CO 1.11 0.00 -0.04 0.09 -0.23 0.00 0.00 178.00 178.92 1qsm n ASN 53 N -2.77 1.39 -4.15 1.44 3.02 -1.26 -4.70 115.26 108.24 1qsm n ASN 53 Ca -0.02 -1.38 -0.34 0.00 -0.03 0.00 0.00 54.58 52.82 1qsm n ASN 53 Cb 0.10 0.02 -0.15 0.00 -0.61 0.00 0.00 39.78 39.14 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 -2.09 2.54 0.00 2.41 1.01 -0.65 -5.02 121.20 119.40 1qsm s ILE 54 Ca 0.36 -1.23 -0.02 0.00 0.00 0.00 0.00 60.65 59.76 1qsm s ILE 54 Cb 0.21 -2.33 -0.08 0.00 0.01 0.00 0.00 42.46 40.26 1qsm s ILE 54 CO 0.37 0.16 1.48 0.29 0.00 0.00 0.00 174.94 177.24 1qsm n LYS 55 N 4.59 0.63 -4.20 2.79 4.76 -1.26 -4.72 118.16 120.75 1qsm n LYS 55 Ca -0.16 -0.31 -0.25 0.00 -2.87 0.00 0.00 58.31 54.72 1qsm n LYS 55 Cb 0.46 -1.65 -0.17 0.00 -1.84 0.00 0.00 35.03 31.83 1qsm n LYS 55 CO 0.00 0.00 0.00 1.41 -1.37 0.00 0.00 177.40 177.44 1qsm s MET 56 N 2.34 1.49 0.37 1.97 1.75 -1.26 -0.90 119.30 125.06 1qsm s MET 56 Ca 0.21 -0.29 0.04 0.00 -1.25 0.00 0.00 55.69 54.40 1qsm s MET 56 Cb 0.10 -1.41 -0.05 0.00 2.84 0.00 0.00 34.83 36.30 1qsm s MET 56 CO 0.00 -0.13 0.06 -1.58 -0.65 0.00 0.00 175.02 172.72 1qsm s TRP 57 N 1.22 2.01 -0.17 4.11 0.51 0.59 -3.66 118.94 123.54 1qsm s TRP 57 Ca -0.04 -0.97 -0.09 0.00 -2.12 0.00 0.00 56.10 52.87 1qsm s TRP 57 Cb -0.14 -1.36 0.06 0.00 -0.81 0.00 0.00 33.47 31.22 1qsm s TRP 57 CO -0.03 0.04 0.42 0.00 -0.51 0.00 0.00 176.95 176.87 1qsm s ALA 58 N -3.16 -1.07 0.29 0.98 0.00 -1.26 -1.67 121.76 115.87 1qsm s ALA 58 Ca 0.31 1.56 0.09 0.00 0.00 0.00 0.00 51.96 53.92 1qsm s ALA 58 Cb 0.07 -0.94 -0.04 0.00 0.00 0.00 0.00 23.12 22.20 1qsm s ALA 58 CO 0.15 -0.27 0.04 0.00 0.00 0.00 0.00 175.76 175.67 1qsm s ALA 59 N 1.41 3.26 0.01 0.00 0.00 -0.27 -1.27 121.76 124.88 1qsm s ALA 59 Ca -0.10 -1.74 0.00 0.00 0.00 0.00 0.00 51.96 50.13 1qsm s ALA 59 Cb -0.08 -0.71 -0.01 0.00 0.00 0.00 0.00 23.12 22.32 1qsm s ALA 59 CO -0.13 0.18 -0.01 0.54 0.00 0.00 0.00 175.76 176.34 1qsm s VAL 60 N -2.37 0.06 -0.23 0.00 0.11 0.55 -1.96 120.40 116.56 1qsm s VAL 60 Ca 0.33 -0.24 -0.14 0.00 -2.93 0.00 0.00 61.98 59.01 1qsm s VAL 60 Cb -0.05 -0.10 -0.04 0.00 -1.53 0.00 0.00 36.38 34.66 1qsm s VAL 60 CO 0.21 -0.11 0.31 0.00 -3.33 0.00 0.00 175.10 172.18 1qsm s ALA 61 N -0.36 3.57 0.07 1.54 0.00 0.06 -1.82 121.76 124.82 1qsm s ALA 61 Ca -0.04 -0.71 0.09 0.00 0.00 0.00 0.00 51.96 51.30 1qsm s ALA 61 Cb -0.03 -2.54 -0.03 0.00 0.00 0.00 0.00 23.12 20.52 1qsm s ALA 61 CO -0.00 -0.34 -0.25 0.08 0.00 0.00 0.00 175.76 175.24 1qsm s VAL 62 N 1.39 2.08 0.23 0.00 1.01 0.54 0.00 120.40 125.65 1qsm s VAL 62 Ca 0.14 -1.48 -0.30 0.00 0.00 0.00 0.00 61.98 60.35 1qsm s VAL 62 Cb -0.15 -1.81 -0.09 0.00 0.00 0.00 0.00 36.38 34.34 1qsm s VAL 62 CO 0.07 0.24 1.13 -1.61 0.00 0.00 0.00 175.10 174.93 1qsm s GLU 63 N -1.51 4.58 0.25 2.72 2.02 -0.33 -0.85 118.70 125.58 1qsm s GLU 63 Ca 0.11 1.81 -0.01 0.00 0.02 0.00 0.00 54.97 56.90 1qsm s GLU 63 Cb -0.10 -3.22 0.30 0.00 0.10 0.00 0.00 34.13 31.21 1qsm s GLU 63 CO 0.03 0.09 1.70 0.77 0.02 0.00 0.00 175.26 177.86 1qsm h SER 64 N 4.51 0.68 0.00 -0.19 0.02 -1.79 -3.32 113.55 113.45 1qsm h SER 64 Ca -0.46 -0.22 0.00 0.00 -0.84 0.00 0.00 61.79 60.28 1qsm h SER 64 Cb 1.21 -0.18 0.00 0.00 0.14 0.00 0.00 62.40 63.57 1qsm h SER 64 CO 0.70 0.86 0.00 -1.54 -1.14 0.00 0.00 176.83 175.71 1qsm n SER 65 N -4.14 0.00 -4.85 3.07 3.41 -1.26 -4.70 113.62 105.14 1qsm n SER 65 Ca 0.01 0.49 -0.37 0.00 -0.26 0.00 0.00 58.87 58.73 1qsm n SER 65 Cb 0.39 -0.02 -0.06 0.00 -0.26 0.00 0.00 64.21 64.25 1qsm n SER 65 CO 0.00 0.00 0.00 -0.94 -0.16 0.00 0.00 175.04 173.94 1qsm s SER 66 N -1.93 6.49 0.00 4.04 1.04 -1.25 -4.96 113.70 117.13 1qsm s SER 66 Ca 0.00 0.59 -0.02 0.00 0.48 0.00 0.00 55.95 57.00 1qsm s SER 66 Cb 0.00 -2.13 -0.08 0.00 0.10 0.00 0.00 66.02 63.91 1qsm s SER 66 CO 0.00 0.35 1.72 -0.62 0.98 0.00 0.00 173.24 175.67 1qsm n GLU 67 N 2.13 0.86 -2.69 4.02 1.02 -1.25 -3.68 120.64 121.05 1qsm n GLU 67 Ca -0.18 -0.29 -0.42 0.00 -0.02 0.00 0.00 57.16 56.26 1qsm n GLU 67 Cb 0.54 -1.51 -0.04 0.00 -0.02 0.00 0.00 31.44 30.41 1qsm n GLU 67 CO 0.00 0.00 0.00 0.21 1.18 0.00 0.00 177.13 178.52 1qsm s LYS 68 N 1.39 4.60 -0.13 3.49 2.20 -1.26 -4.80 119.74 125.23 1qsm s LYS 68 Ca 0.20 1.46 -0.27 0.00 -0.36 0.00 0.00 55.97 56.99 1qsm s LYS 68 Cb 0.09 -3.42 -0.01 0.00 -1.51 0.00 0.00 37.83 32.98 1qsm s LYS 68 CO 0.00 0.03 0.91 0.42 -0.36 0.00 0.00 175.35 176.36 1qsm s ILE 69 N 0.62 4.84 0.00 5.43 1.01 -1.26 -1.19 121.20 130.65 1qsm s ILE 69 Ca 0.51 1.83 0.00 0.00 0.00 0.00 0.00 60.65 62.99 1qsm s ILE 69 Cb -0.23 -4.22 0.00 0.00 0.01 0.00 0.00 42.46 38.02 1qsm s ILE 69 CO 0.29 0.02 0.02 2.30 0.00 0.00 0.00 174.94 177.57 1qsm n ILE 70 N 4.60 0.00 -3.93 2.92 -5.35 0.10 -4.99 119.36 112.71 1qsm n ILE 70 Ca 0.06 -0.36 -0.09 0.00 -0.27 0.00 0.00 62.75 62.09 1qsm n ILE 70 Cb 0.49 1.01 -0.09 0.00 -1.74 0.00 0.00 39.64 39.31 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 -0.69 0.19 -0.03 3.28 0.00 -0.98 -0.60 107.32 108.49 1qsm s GLY 71 Ca 0.00 -0.66 -0.06 0.00 0.00 0.00 0.00 44.72 43.99 1qsm s GLY 71 CO 0.00 -0.82 0.15 -0.29 0.00 0.00 0.00 173.10 172.14 1qsm s MET 72 N -3.24 0.33 -0.17 2.90 1.75 0.81 -0.76 119.30 120.92 1qsm s MET 72 Ca 0.00 -0.08 -0.05 0.00 -1.25 0.00 0.00 55.69 54.32 1qsm s MET 72 Cb 0.02 0.14 0.08 0.00 2.84 0.00 0.00 34.83 37.92 1qsm s MET 72 CO -0.08 -0.07 0.32 -1.50 -0.65 0.00 0.00 175.02 173.05 1qsm s ILE 73 N -0.62 -0.51 -0.16 10.11 2.07 -0.83 -1.40 121.20 129.87 1qsm s ILE 73 Ca -0.07 0.19 -0.04 0.00 -1.41 0.00 0.00 60.65 59.32 1qsm s ILE 73 Cb -0.04 -0.57 -0.03 0.00 0.13 0.00 0.00 42.46 41.96 1qsm s ILE 73 CO 0.01 0.06 -0.04 0.20 -1.91 0.00 0.00 174.94 173.26 1qsm s ASN 74 N 2.49 4.75 0.13 4.50 0.01 -0.54 -1.12 114.94 125.17 1qsm s ASN 74 Ca 0.02 -0.15 -0.08 0.00 -0.71 0.00 0.00 52.86 51.94 1qsm s ASN 74 Cb -0.13 -1.78 -0.01 0.00 0.41 0.00 0.00 41.25 39.75 1qsm s ASN 74 CO -0.11 0.16 0.22 0.72 -1.51 0.00 0.00 177.10 176.58 1qsm s PHE 75 N 0.43 0.35 0.18 2.20 -0.12 -0.67 -0.59 117.98 119.76 1qsm s PHE 75 Ca -0.04 -0.74 -0.16 0.00 -0.05 0.00 0.00 56.93 55.94 1qsm s PHE 75 Cb -0.14 -0.10 0.02 0.00 -0.63 0.00 0.00 43.02 42.17 1qsm s PHE 75 CO 0.03 -0.63 0.47 -0.59 -0.05 0.00 0.00 175.22 174.45 1qsm s PHE 76 N -3.93 -0.03 -0.13 3.49 -0.12 -0.58 -0.30 117.98 116.37 1qsm s PHE 76 Ca 0.13 -0.32 -0.09 0.00 -0.05 0.00 0.00 56.93 56.60 1qsm s PHE 76 Cb 0.04 0.30 -0.04 0.00 -0.63 0.00 0.00 43.02 42.69 1qsm s PHE 76 CO -0.04 -0.86 0.17 1.21 -0.05 0.00 0.00 175.22 175.65 1qsm s ASN 77 N -2.89 6.38 0.09 1.98 2.47 -0.08 -1.15 114.94 121.74 1qsm s ASN 77 Ca 0.10 0.45 -0.08 0.00 0.42 0.00 0.00 52.86 53.75 1qsm s ASN 77 Cb 0.00 -2.10 -0.00 0.00 -1.45 0.00 0.00 41.25 37.70 1qsm s ASN 77 CO -0.03 0.32 0.18 -1.38 -3.72 0.00 0.00 177.10 172.47 1qsm s HIS 78 N -0.54 0.16 1.15 0.43 -3.43 -0.71 -4.93 115.29 107.42 1qsm s HIS 78 Ca 0.14 -0.60 -0.18 0.00 -0.80 0.00 0.00 55.06 53.62 1qsm s HIS 78 Cb -0.12 -0.07 0.26 0.00 -1.43 0.00 0.00 32.58 31.22 1qsm s HIS 78 CO 0.03 -0.54 1.12 -1.64 -2.00 0.00 0.00 174.74 171.71 1qsm s MET 79 N -3.85 -0.83 -0.28 -0.38 1.00 -1.26 -0.90 119.30 112.80 1qsm s MET 79 Ca 0.05 0.02 -0.17 0.00 0.00 0.00 0.00 55.69 55.59 1qsm s MET 79 Cb 0.05 -1.63 0.10 0.00 0.00 0.00 0.00 34.83 33.35 1qsm s MET 79 CO -0.11 -3.47 0.80 -0.08 0.00 0.00 0.00 175.02 172.16 1qsm s THR 80 N -3.04 0.00 -1.06 2.05 -1.32 -1.26 -4.69 115.64 106.31 1qsm s THR 80 Ca 0.70 0.00 0.23 0.00 -1.21 0.00 0.00 61.69 61.41 1qsm s THR 80 Cb -0.11 -1.00 0.23 0.00 -1.51 0.00 0.00 72.50 70.10 1qsm s THR 80 CO 0.56 0.00 1.76 0.35 -2.21 0.00 0.00 174.62 175.08 1qsm n THR 81 N 3.85 0.37 1.51 5.08 -2.24 -1.26 -3.39 114.28 118.21 1qsm n THR 81 Ca -0.19 0.09 0.14 0.00 -2.27 0.00 0.00 64.05 61.83 1qsm n THR 81 Cb 0.58 -0.69 0.59 0.00 -2.10 0.00 0.00 70.33 68.71 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 -1.47 0.00 -3.51 4.78 7.02 -1.26 -4.95 117.44 118.05 1qsm n TRP 82 Ca 0.06 0.00 -0.11 0.00 -1.02 0.00 0.00 57.50 56.44 1qsm n TRP 82 Cb 0.26 -0.07 -0.02 0.00 -2.42 0.00 0.00 31.31 29.06 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 -2.21 -0.49 0.10 -0.99 2.15 -1.22 -5.04 116.67 108.96 1qsm s ASP 83 Ca 0.35 -0.12 -0.13 0.00 0.43 0.00 0.00 52.55 53.08 1qsm s ASP 83 Cb 0.21 0.61 -0.15 0.00 -0.30 0.00 0.00 42.92 43.28 1qsm s ASP 83 CO 0.41 -1.02 1.31 -0.26 -0.17 0.00 0.00 175.17 175.44 1qsm h PHE 84 N 2.00 1.07 -4.10 -5.34 -1.00 -1.92 -3.43 116.94 104.21 1qsm h PHE 84 Ca -0.30 -0.46 -0.45 0.00 2.81 0.00 0.00 57.97 59.56 1qsm h PHE 84 Cb 1.29 -0.17 -0.01 0.00 3.61 0.00 0.00 35.95 40.68 1qsm h PHE 84 CO 0.27 1.30 0.35 0.15 -1.61 0.00 0.00 178.31 178.77 1qsm s LYS 85 N -3.79 4.14 0.43 1.51 1.02 -1.26 -5.01 119.74 116.78 1qsm s LYS 85 Ca -0.10 1.08 -0.07 0.00 0.02 0.00 0.00 55.97 56.90 1qsm s LYS 85 Cb 0.09 -2.17 0.10 0.00 -0.52 0.00 0.00 37.83 35.33 1qsm s LYS 85 CO 0.90 -0.11 0.58 -0.25 -0.92 0.00 0.00 175.35 175.56 1qsm n ASP 86 N -0.91 0.11 -3.94 2.83 10.43 -1.26 -4.64 116.55 119.17 1qsm n ASP 86 Ca 0.07 -1.25 -0.17 0.00 2.57 0.00 0.00 54.79 56.01 1qsm n ASP 86 Cb 0.54 -0.44 -0.09 0.00 1.84 0.00 0.00 41.12 42.97 1qsm n ASP 86 CO 0.00 0.00 0.00 -1.59 -1.07 0.00 0.00 177.20 174.54 1qsm s LYS 87 N -4.24 1.54 -0.03 -1.24 -2.85 -0.08 -4.72 119.74 108.13 1qsm s LYS 87 Ca 0.34 -1.87 0.07 0.00 -1.00 0.00 0.00 55.97 53.51 1qsm s LYS 87 Cb -0.01 0.04 -0.02 0.00 -2.06 0.00 0.00 37.83 35.78 1qsm s LYS 87 CO 0.23 -0.47 -0.25 0.42 0.10 0.00 0.00 175.35 175.38 1qsm s ILE 88 N -3.69 2.08 -0.17 3.79 1.01 -0.34 -1.74 121.20 122.14 1qsm s ILE 88 Ca 0.37 -1.09 0.01 0.00 0.00 0.00 0.00 60.65 59.95 1qsm s ILE 88 Cb 0.05 -1.72 0.01 0.00 0.01 0.00 0.00 42.46 40.81 1qsm s ILE 88 CO 0.18 0.58 -0.20 -0.47 0.00 0.00 0.00 174.94 175.03 1qsm s TYR 89 N -0.52 2.75 -0.51 3.97 5.04 -0.30 -1.52 117.35 126.27 1qsm s TYR 89 Ca 0.07 -1.50 -0.24 0.00 -2.44 0.00 0.00 57.07 52.96 1qsm s TYR 89 Cb -0.11 -1.89 0.03 0.00 0.35 0.00 0.00 41.96 40.34 1qsm s TYR 89 CO 0.00 -0.72 0.90 0.42 -1.34 0.00 0.00 175.55 174.81 1qsm s ILE 90 N 1.13 4.47 -0.05 3.14 1.01 -0.51 -1.52 121.20 128.87 1qsm s ILE 90 Ca 0.01 0.42 -0.19 0.00 0.00 0.00 0.00 60.65 60.88 1qsm s ILE 90 Cb -0.14 -4.46 -0.31 0.00 0.01 0.00 0.00 42.46 37.56 1qsm s ILE 90 CO -0.09 -0.95 0.83 -1.13 0.00 0.00 0.00 174.94 173.60 1qsm h ASN 91 N 9.18 0.51 -4.61 3.58 -0.00 -1.17 -3.41 115.58 119.65 1qsm h ASN 91 Ca -0.25 -0.93 -0.30 0.00 -0.00 0.00 0.00 56.30 54.82 1qsm h ASN 91 Cb 1.08 -0.17 -0.20 0.00 -0.00 0.00 0.00 38.32 39.03 1qsm h ASN 91 CO 1.04 1.50 -0.74 -1.81 -0.00 0.00 0.00 177.43 177.43 1qsm s ASP 92 N -7.09 1.16 -0.24 1.15 1.01 -0.83 -4.98 116.67 106.84 1qsm s ASP 92 Ca -0.14 -0.68 -0.10 0.00 0.71 0.00 0.00 52.55 52.34 1qsm s ASP 92 Cb 0.02 0.02 0.09 0.00 1.01 0.00 0.00 42.92 44.07 1qsm s ASP 92 CO 0.83 -0.23 0.54 -0.22 0.21 0.00 0.00 175.17 176.30 1qsm s LEU 93 N -1.98 -0.75 -0.14 1.23 2.96 -1.26 -1.47 118.68 117.27 1qsm s LEU 93 Ca -0.03 1.25 -0.13 0.00 -0.22 0.00 0.00 54.13 55.01 1qsm s LEU 93 Cb -0.06 1.84 0.04 0.00 0.50 0.00 0.00 46.19 48.51 1qsm s LEU 93 CO -0.00 -0.22 0.37 -0.47 -1.32 0.00 0.00 176.35 174.71 1qsm s TYR 94 N 2.27 -0.41 -0.04 5.38 5.04 -0.49 -5.00 117.35 124.09 1qsm s TYR 94 Ca -0.06 1.00 0.02 0.00 -2.44 0.00 0.00 57.07 55.59 1qsm s TYR 94 Cb -0.10 0.14 0.01 0.00 0.35 0.00 0.00 41.96 42.36 1qsm s TYR 94 CO -0.16 -0.20 -0.10 0.08 -1.34 0.00 0.00 175.55 173.83 1qsm s VAL 95 N 0.27 0.91 0.30 3.14 1.01 -1.26 -0.14 120.40 124.64 1qsm s VAL 95 Ca -0.01 -0.39 -0.27 0.00 0.00 0.00 0.00 61.98 61.31 1qsm s VAL 95 Cb -0.03 -0.83 -0.14 0.00 0.00 0.00 0.00 36.38 35.38 1qsm s VAL 95 CO -0.00 0.29 0.91 0.47 0.00 0.00 0.00 175.10 176.77 1qsm n ASP 96 N 3.55 0.80 -0.27 3.32 10.43 0.23 -4.82 116.55 129.80 1qsm n ASP 96 Ca -0.21 1.14 0.07 0.00 2.57 0.00 0.00 54.79 58.36 1qsm n ASP 96 Cb 0.53 -1.24 0.21 0.00 1.84 0.00 0.00 41.12 42.46 1qsm n ASP 96 CO 0.00 0.00 0.00 -0.08 -1.07 0.00 0.00 177.20 176.05 1qsm h GLU 97 N 1.72 0.34 -0.06 -1.24 4.81 -2.00 -0.62 114.58 117.54 1qsm h GLU 97 Ca -0.39 -0.02 0.00 0.00 -0.13 0.00 0.00 59.36 58.82 1qsm h GLU 97 Cb 1.36 -0.08 0.00 0.00 0.63 0.00 0.00 28.75 30.66 1qsm h GLU 97 CO 0.59 0.23 0.00 0.09 -0.73 0.00 0.00 179.01 179.19 1qsm n ASN 98 N -5.09 0.36 -0.04 1.04 3.02 -1.26 -3.18 115.26 110.11 1qsm n ASN 98 Ca 0.16 -1.78 0.01 0.00 -0.03 0.00 0.00 54.58 52.94 1qsm n ASN 98 Cb 0.49 -0.04 0.02 0.00 -0.61 0.00 0.00 39.78 39.64 1qsm n ASN 98 CO 0.00 0.00 0.00 -1.20 -2.62 0.00 0.00 177.26 173.44 1qsm n SER 99 N -0.41 1.44 -4.88 6.41 7.64 -0.26 -5.08 113.62 118.49 1qsm n SER 99 Ca 0.07 -1.89 -0.30 0.00 1.01 0.00 0.00 58.87 57.76 1qsm n SER 99 Cb 0.08 -0.07 0.02 0.00 -1.01 0.00 0.00 64.21 63.23 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 -0.94 3.46 -1.67 1.43 0.52 -1.10 -4.02 118.95 116.63 1qsm s ARG 100 Ca 0.04 0.64 -0.02 0.00 -0.52 0.00 0.00 55.73 55.87 1qsm s ARG 100 Cb 0.04 -2.10 0.00 0.00 0.52 0.00 0.00 34.95 33.41 1qsm s ARG 100 CO 0.00 -0.62 0.31 0.28 0.02 0.00 0.00 175.30 175.30 1qsm n VAL 101 N -2.75 -1.52 -1.02 3.52 0.31 -1.26 -4.86 118.33 110.76 1qsm n VAL 101 Ca 0.06 0.00 0.05 0.00 -0.01 0.00 0.00 64.34 64.44 1qsm n VAL 101 Cb 0.55 -3.25 0.07 0.00 -0.91 0.00 0.00 33.84 30.30 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 -3.53 1.31 -0.74 5.55 5.02 -1.26 -4.99 118.16 119.52 1qsm n LYS 102 Ca -0.18 -1.91 0.00 0.00 -2.02 0.00 0.00 58.31 54.20 1qsm n LYS 102 Cb 0.65 -1.14 0.00 0.00 -0.02 0.00 0.00 35.03 34.53 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 -0.87 1.09 0.12 0.72 0.00 -1.26 -4.89 105.19 100.10 1qsm n GLY 103 Ca 0.09 0.00 -0.13 0.00 0.00 0.00 0.00 46.02 45.97 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 -0.21 -0.36 4.61 0.00 -1.94 -2.33 119.26 119.02 1qsm h ALA 104 Ca 0.00 -0.05 0.07 0.00 0.00 0.00 0.00 54.91 54.94 1qsm h ALA 104 Cb 0.00 0.08 -0.07 0.00 0.00 0.00 0.00 17.79 17.80 1qsm h ALA 104 CO 0.00 -0.62 -0.07 0.78 0.00 0.00 0.00 179.25 179.34 1qsm h GLY 105 N -0.21 0.28 1.01 0.00 0.00 -1.92 -1.69 103.07 100.54 1qsm h GLY 105 Ca -0.02 0.11 -0.02 0.00 0.00 0.00 0.00 47.33 47.39 1qsm h GLY 105 CO 0.04 -0.13 0.35 -1.33 0.00 0.00 0.00 176.54 175.46 1qsm h GLY 106 N 0.02 1.09 1.33 4.60 0.00 -1.96 -2.63 103.07 105.52 1qsm h GLY 106 Ca 0.18 -0.54 -0.03 0.00 0.00 0.00 0.00 47.33 46.94 1qsm h GLY 106 CO -0.36 0.51 0.26 0.50 0.00 0.00 0.00 176.54 177.45 1qsm h LYS 107 N 0.99 0.87 -0.18 4.80 1.57 -0.90 -0.93 116.57 122.80 1qsm h LYS 107 Ca 0.24 -0.13 -0.01 0.00 -1.87 0.00 0.00 60.65 58.89 1qsm h LYS 107 Cb 0.11 -0.16 -0.01 0.00 0.08 0.00 0.00 32.23 32.25 1qsm h LYS 107 CO -0.03 0.70 0.06 -0.07 -0.57 0.00 0.00 179.45 179.53 1qsm h LEU 108 N 0.86 0.25 -1.15 2.94 3.38 -1.06 -0.49 115.31 120.04 1qsm h LEU 108 Ca 0.21 -0.19 -0.05 0.00 0.09 0.00 0.00 57.88 57.93 1qsm h LEU 108 Cb 0.14 -0.07 -0.02 0.00 0.09 0.00 0.00 40.66 40.80 1qsm h LEU 108 CO -0.02 0.38 0.02 0.40 0.09 0.00 0.00 178.44 179.31 1qsm h ILE 109 N 0.12 1.21 -0.22 1.22 2.04 -1.18 -2.38 117.51 118.32 1qsm h ILE 109 Ca 0.06 -0.82 -0.11 0.00 1.00 0.00 0.00 64.86 64.99 1qsm h ILE 109 Cb 0.21 0.89 -0.01 0.00 -0.74 0.00 0.00 36.82 37.16 1qsm h ILE 109 CO -0.00 0.29 -0.33 -0.61 0.00 0.00 0.00 178.15 177.50 1qsm h GLN 110 N 0.59 0.46 -0.61 2.37 5.75 -0.95 -2.12 115.11 120.61 1qsm h GLN 110 Ca 0.13 -0.20 -0.05 0.00 -0.15 0.00 0.00 58.65 58.38 1qsm h GLN 110 Cb 0.34 -0.01 -0.03 0.00 1.07 0.00 0.00 27.48 28.85 1qsm h GLN 110 CO 0.01 0.74 0.19 0.35 -2.65 0.00 0.00 178.83 177.47 1qsm h PHE 111 N 0.40 0.98 -0.67 3.99 3.57 -0.59 -1.90 116.94 122.71 1qsm h PHE 111 Ca 0.05 -0.10 -0.06 0.00 3.53 0.00 0.00 57.97 61.39 1qsm h PHE 111 Cb 0.77 -0.28 -0.03 0.00 2.79 0.00 0.00 35.95 39.20 1qsm h PHE 111 CO 0.02 0.81 0.19 0.28 -2.23 0.00 0.00 178.31 177.38 1qsm h VAL 112 N 0.87 1.25 -0.20 1.41 2.07 -1.22 -1.72 116.25 118.70 1qsm h VAL 112 Ca 0.20 -0.89 0.00 0.00 0.82 0.00 0.00 66.70 66.83 1qsm h VAL 112 Cb 0.29 0.53 -0.01 0.00 -1.52 0.00 0.00 31.29 30.58 1qsm h VAL 112 CO -0.01 0.34 0.13 1.88 0.02 0.00 0.00 177.57 179.94 1qsm h TYR 113 N 1.00 0.25 -0.31 1.57 0.05 -1.04 0.16 116.97 118.65 1qsm h TYR 113 Ca 0.22 0.01 -0.00 0.00 0.05 0.00 0.00 58.73 59.00 1qsm h TYR 113 Cb 0.31 -0.09 -0.02 0.00 1.01 0.00 0.00 36.73 37.95 1qsm h TYR 113 CO 0.02 0.16 0.19 -0.44 -1.05 0.00 0.00 178.16 177.04 1qsm h ASP 114 N 0.27 0.38 -0.17 3.88 3.32 -1.11 -0.81 116.42 122.18 1qsm h ASP 114 Ca 0.07 -0.06 -0.05 0.00 0.02 0.00 0.00 57.03 57.02 1qsm h ASP 114 Cb -0.03 -0.10 -0.02 0.00 0.22 0.00 0.00 39.33 39.41 1qsm h ASP 114 CO -0.02 0.33 -0.03 -0.33 -1.72 0.00 0.00 179.24 177.47 1qsm h GLU 115 N 0.40 0.46 -0.42 3.56 4.39 -1.16 -0.80 114.58 121.00 1qsm h GLU 115 Ca 0.11 -0.10 -0.11 0.00 0.34 0.00 0.00 59.36 59.61 1qsm h GLU 115 Cb 0.02 -0.07 -0.02 0.00 -0.10 0.00 0.00 28.75 28.59 1qsm h GLU 115 CO -0.02 0.51 -0.18 0.00 -1.16 0.00 0.00 179.01 178.16 1qsm h ALA 116 N 1.54 0.90 -0.53 3.43 0.00 -0.51 -0.52 119.26 123.56 1qsm h ALA 116 Ca 0.09 -0.35 -0.05 0.00 0.00 0.00 0.00 54.91 54.60 1qsm h ALA 116 Cb 0.34 -0.16 -0.02 0.00 0.00 0.00 0.00 17.79 17.94 1qsm h ALA 116 CO 0.01 0.63 0.13 -0.44 0.00 0.00 0.00 179.25 179.58 1qsm h ASP 117 N 0.71 0.81 -0.23 0.00 3.32 -0.34 -0.95 116.42 119.74 1qsm h ASP 117 Ca 0.11 -0.23 -0.08 0.00 0.02 0.00 0.00 57.03 56.84 1qsm h ASP 117 Cb 0.68 -0.21 -0.02 0.00 0.22 0.00 0.00 39.33 40.00 1qsm h ASP 117 CO 0.05 0.83 -0.10 0.11 -1.72 0.00 0.00 179.24 178.41 1qsm h LYS 118 N 0.75 0.62 0.00 3.56 1.57 -0.82 -2.97 116.57 119.28 1qsm h LYS 118 Ca 0.17 -0.19 0.00 0.00 -1.87 0.00 0.00 60.65 58.76 1qsm h LYS 118 Cb 0.34 -0.06 0.00 0.00 0.08 0.00 0.00 32.23 32.59 1qsm h LYS 118 CO 0.00 0.72 0.00 1.28 -0.57 0.00 0.00 179.45 180.88 1qsm n LEU 119 N -4.19 0.02 0.00 2.94 4.77 -0.24 -4.90 117.00 115.41 1qsm n LEU 119 Ca 0.01 0.50 0.00 0.00 -0.03 0.00 0.00 56.01 56.49 1qsm n LEU 119 Cb 0.33 -0.50 0.00 0.00 -2.33 0.00 0.00 43.42 40.93 1qsm n LEU 119 CO 0.41 -0.05 0.00 0.61 -1.33 0.00 0.00 177.39 177.04 1qsm n GLY 120 N 1.25 0.53 2.33 -0.72 0.00 -1.00 -4.98 105.19 102.60 1qsm n GLY 120 Ca 0.06 -0.36 -0.26 0.00 0.00 0.00 0.00 46.02 45.47 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 -2.85 0.37 0.28 2.61 -2.24 -0.39 -4.80 114.28 107.25 1qsm n THR 121 Ca 0.00 -4.39 0.16 0.00 -2.27 0.00 0.00 64.05 57.55 1qsm n THR 121 Cb 0.00 -1.99 0.77 0.00 -2.10 0.00 0.00 70.33 67.01 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 4.31 0.00 -5.85 -0.78 0.13 -1.83 -3.41 132.00 124.57 1qsm h PRO 122 Ca 0.14 0.00 -0.39 0.00 -0.87 0.00 0.00 66.00 64.88 1qsm h PRO 122 Cb 0.80 0.00 -0.05 0.00 0.13 0.00 0.00 31.00 31.89 1qsm h PRO 122 CO 0.59 0.07 0.99 0.45 -0.23 0.00 0.00 178.00 179.87 1qsm s SER 123 N -5.82 5.32 -0.05 1.44 0.15 -1.26 -4.86 113.70 108.62 1qsm s SER 123 Ca -0.01 -0.42 -0.02 0.00 0.70 0.00 0.00 55.95 56.19 1qsm s SER 123 Cb 0.11 -2.55 -0.04 0.00 -1.71 0.00 0.00 66.02 61.83 1qsm s SER 123 CO 0.54 -2.51 0.06 -0.69 1.20 0.00 0.00 173.24 171.85 1qsm s VAL 124 N 9.24 4.73 0.20 4.45 1.01 -1.26 -1.20 120.40 137.57 1qsm s VAL 124 Ca 0.66 -0.23 -0.15 0.00 0.00 0.00 0.00 61.98 62.26 1qsm s VAL 124 Cb -0.08 -3.08 0.01 0.00 0.00 0.00 0.00 36.38 33.23 1qsm s VAL 124 CO 0.05 0.49 0.47 -0.72 0.00 0.00 0.00 175.10 175.39 1qsm s TYR 125 N -1.05 0.08 0.26 5.22 -0.85 -0.58 -4.97 117.35 115.45 1qsm s TYR 125 Ca 0.18 -0.44 -0.11 0.00 -0.52 0.00 0.00 57.07 56.19 1qsm s TYR 125 Cb -0.12 0.27 0.04 0.00 0.38 0.00 0.00 41.96 42.53 1qsm s TYR 125 CO 0.08 -0.90 0.57 -2.67 -1.52 0.00 0.00 175.55 171.11 1qsm n TRP 126 N -0.32 -1.86 -3.82 -3.49 2.14 -1.26 -1.42 117.44 107.41 1qsm n TRP 126 Ca -0.08 -1.24 -0.11 0.00 2.07 0.00 0.00 57.50 58.14 1qsm n TRP 126 Cb 0.62 0.62 -0.08 0.00 -0.81 0.00 0.00 31.31 31.66 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 -2.72 0.09 0.17 0.00 -1.32 -1.26 -5.06 115.64 105.54 1qsm s THR 128 Ca -0.04 -1.91 -0.30 0.00 -1.21 0.00 0.00 61.69 58.23 1qsm s THR 128 Cb -0.00 -2.09 -0.08 0.00 -1.51 0.00 0.00 72.50 68.82 1qsm s THR 128 CO -0.05 -0.41 1.27 -0.62 -2.21 0.00 0.00 174.62 172.61 1qsm s ASP 129 N -3.06 6.97 0.46 8.08 -1.08 -1.26 -4.89 116.67 121.88 1qsm s ASP 129 Ca 0.26 2.30 0.27 0.00 -0.52 0.00 0.00 52.55 54.85 1qsm s ASP 129 Cb 0.07 -2.60 1.31 0.00 -1.46 0.00 0.00 42.92 40.24 1qsm s ASP 129 CO 0.03 -0.49 1.77 -0.08 0.52 0.00 0.00 175.17 176.92 1qsm h GLU 130 N 5.67 0.21 -0.02 4.34 4.81 -2.06 0.19 114.58 127.72 1qsm h GLU 130 Ca -0.44 -0.01 0.00 0.00 -0.13 0.00 0.00 59.36 58.78 1qsm h GLU 130 Cb 1.21 -0.05 0.00 0.00 0.63 0.00 0.00 28.75 30.55 1qsm h GLU 130 CO 0.78 0.14 0.00 -1.13 -0.73 0.00 0.00 179.01 178.07 1qsm n SER 131 N -4.46 0.99 -4.52 1.04 3.41 -1.26 -4.66 113.62 104.16 1qsm n SER 131 Ca 0.27 -1.35 -0.43 0.00 -0.26 0.00 0.00 58.87 57.09 1qsm n SER 131 Cb 1.08 -0.00 -0.00 0.00 -0.26 0.00 0.00 64.21 65.02 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 -1.97 6.94 0.14 4.04 3.84 0.66 -4.76 114.94 123.83 1qsm s ASN 132 Ca 0.41 -2.69 -0.01 0.00 0.21 0.00 0.00 52.86 50.78 1qsm s ASN 132 Cb 0.21 -2.49 -0.08 0.00 -0.55 0.00 0.00 41.25 38.34 1qsm s ASN 132 CO 0.34 -0.97 1.32 0.45 -2.79 0.00 0.00 177.10 175.45 1qsm h HIS 133 N 7.42 0.41 -0.80 0.43 3.86 -1.84 -2.30 115.15 122.33 1qsm h HIS 133 Ca 0.38 -0.24 0.08 0.00 -1.16 0.00 0.00 60.37 59.43 1qsm h HIS 133 Cb 0.88 -0.04 -0.07 0.00 1.06 0.00 0.00 27.41 29.24 1qsm h HIS 133 CO 1.27 1.08 0.46 -0.09 0.86 0.00 0.00 177.93 181.51 1qsm h ARG 134 N 0.14 0.79 0.03 2.45 2.43 -1.99 -0.95 114.38 117.27 1qsm h ARG 134 Ca -0.07 -0.05 -0.11 0.00 -0.81 0.00 0.00 59.98 58.94 1qsm h ARG 134 Cb 1.60 -0.18 0.01 0.00 -0.42 0.00 0.00 29.97 30.98 1qsm h ARG 134 CO 0.15 0.52 -0.45 0.00 -1.51 0.00 0.00 179.97 178.68 1qsm h ALA 135 N 1.42 0.02 0.00 2.80 0.00 -1.96 -3.24 119.26 118.30 1qsm h ALA 135 Ca 0.37 -0.55 -0.00 0.00 0.00 0.00 0.00 54.91 54.73 1qsm h ALA 135 Cb 0.28 0.04 -0.00 0.00 0.00 0.00 0.00 17.79 18.10 1qsm h ALA 135 CO -0.21 0.22 -0.00 1.96 0.00 0.00 0.00 179.25 181.22 1qsm h GLN 136 N -0.39 0.00 0.00 0.00 4.20 -1.19 0.15 115.11 117.88 1qsm h GLN 136 Ca -0.06 0.00 -0.01 0.00 0.06 0.00 0.00 58.65 58.63 1qsm h GLN 136 Cb 1.23 0.00 -0.00 0.00 0.30 0.00 0.00 27.48 29.01 1qsm h GLN 136 CO 0.09 0.00 -0.06 1.25 -0.67 0.00 0.00 178.83 179.44 1qsm h LEU 137 N 0.00 0.00 0.00 1.46 5.85 -1.20 -1.78 115.31 119.64 1qsm h LEU 137 Ca -0.00 0.00 -0.38 0.00 0.84 0.00 0.00 57.88 58.34 1qsm h LEU 137 Cb 0.05 0.00 -0.07 0.00 0.37 0.00 0.00 40.66 41.01 1qsm h LEU 137 CO 0.00 0.06 -2.42 -0.11 -0.34 0.00 0.00 178.44 175.63 1qsm n LEU 138 N -3.71 2.86 -0.15 2.25 7.94 0.42 -4.53 117.00 122.07 1qsm n LEU 138 Ca -0.02 -0.08 0.05 0.00 -1.11 0.00 0.00 56.01 54.84 1qsm n LEU 138 Cb 0.16 -0.86 0.35 0.00 0.53 0.00 0.00 43.42 43.60 1qsm n LEU 138 CO 0.28 0.88 1.21 1.88 -1.11 0.00 0.00 177.39 180.53 1qsm h TYR 139 N -0.11 0.74 0.00 1.96 0.99 -1.03 -1.00 116.97 118.54 1qsm h TYR 139 Ca -0.57 0.02 -0.00 0.00 2.00 0.00 0.00 58.73 60.18 1qsm h TYR 139 Cb 1.83 -0.25 -0.00 0.00 1.00 0.00 0.00 36.73 39.31 1qsm h TYR 139 CO 0.02 0.43 -0.02 -0.39 -0.00 0.00 0.00 178.16 178.19 1qsm h VAL 140 N 0.76 0.09 0.16 -2.88 -1.51 -1.52 0.49 116.25 111.85 1qsm h VAL 140 Ca 0.27 -0.34 -0.28 0.00 -1.23 0.00 0.00 66.70 65.12 1qsm h VAL 140 Cb 0.12 1.31 0.01 0.00 -2.13 0.00 0.00 31.29 30.60 1qsm h VAL 140 CO -0.08 0.02 -1.35 0.11 -1.23 0.00 0.00 177.57 175.04 1qsm h LYS 141 N 0.00 0.34 0.00 5.19 1.57 -1.42 -3.38 116.57 118.86 1qsm h LYS 141 Ca -0.00 -0.58 0.00 0.00 -1.87 0.00 0.00 60.65 58.20 1qsm h LYS 141 Cb 0.31 0.22 0.00 0.00 0.08 0.00 0.00 32.23 32.83 1qsm h LYS 141 CO 0.00 1.28 -0.91 1.33 -0.57 0.00 0.00 179.45 180.58 1qsm n VAL 142 N -3.87 0.03 -2.99 0.50 0.24 -1.04 -5.01 118.33 106.18 1qsm n VAL 142 Ca -0.21 -0.07 0.00 0.00 -2.04 0.00 0.00 64.34 62.02 1qsm n VAL 142 Cb 0.95 0.60 0.00 0.00 -1.47 0.00 0.00 33.84 33.92 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 1.46 3.39 2.92 7.63 0.00 0.17 -5.08 105.19 115.68 1qsm n GLY 143 Ca 0.04 -1.19 -0.11 0.00 0.00 0.00 0.00 46.02 44.75 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 -4.18 0.04 -0.34 1.61 -0.85 -1.26 -4.33 117.35 108.04 1qsm s TYR 144 Ca 0.00 -0.08 -0.28 0.00 -0.52 0.00 0.00 57.07 56.19 1qsm s TYR 144 Cb 0.00 -0.04 -0.01 0.00 0.38 0.00 0.00 41.96 42.29 1qsm s TYR 144 CO 0.00 -0.06 1.72 0.21 -1.52 0.00 0.00 175.55 175.90 1qsm s LYS 145 N -0.36 3.38 0.54 -3.49 2.20 -1.26 -4.99 119.74 115.76 1qsm s LYS 145 Ca -0.04 1.34 -0.19 0.00 -0.36 0.00 0.00 55.97 56.72 1qsm s LYS 145 Cb -0.03 -4.16 -0.06 0.00 -1.51 0.00 0.00 37.83 32.07 1qsm s LYS 145 CO -0.00 -1.80 1.09 0.00 -0.36 0.00 0.00 175.35 174.28 1qsm s ALA 146 N 6.60 2.73 -0.23 3.13 0.00 -1.26 -4.92 121.76 127.81 1qsm s ALA 146 Ca 0.76 0.69 -0.04 0.00 0.00 0.00 0.00 51.96 53.37 1qsm s ALA 146 Cb -0.21 -3.31 -0.07 0.00 0.00 0.00 0.00 23.12 19.53 1qsm s ALA 146 CO 0.33 -0.67 3.03 -0.35 0.00 0.00 0.00 175.76 178.10 1qsm n PRO 147 N -1.37 2.10 -4.34 0.00 -0.04 -1.26 -4.92 135.00 125.18 1qsm n PRO 147 Ca 0.10 -1.58 -0.28 0.00 -0.04 0.00 0.00 63.50 61.70 1qsm n PRO 147 Cb 0.52 -1.98 -0.11 0.00 -0.04 0.00 0.00 33.50 31.89 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 -0.48 1.78 -0.13 0.54 -0.14 -1.26 -5.13 119.74 114.92 1qsm s LYS 148 Ca 0.57 -1.32 0.00 0.00 -1.36 0.00 0.00 55.97 53.86 1qsm s LYS 148 Cb 0.32 -2.04 -0.01 0.00 -1.68 0.00 0.00 37.83 34.42 1qsm s LYS 148 CO -0.10 0.44 -0.15 0.42 -0.76 0.00 0.00 175.35 175.20 1qsm s ILE 149 N -1.48 2.86 -0.09 2.17 -1.09 -1.26 -5.11 121.20 117.19 1qsm s ILE 149 Ca 0.21 -0.73 -0.23 0.00 -2.23 0.00 0.00 60.65 57.68 1qsm s ILE 149 Cb -0.09 -2.19 -0.03 0.00 -1.58 0.00 0.00 42.46 38.57 1qsm s ILE 149 CO 0.12 0.53 0.68 -0.22 -1.23 0.00 0.00 174.94 174.81 1qsm s LEU 150 N 0.42 4.28 -0.09 2.97 2.96 -1.26 -5.06 118.68 122.90 1qsm s LEU 150 Ca -0.11 1.10 0.04 0.00 -0.22 0.00 0.00 54.13 54.94 1qsm s LEU 150 Cb -0.16 -3.03 -0.01 0.00 0.50 0.00 0.00 46.19 43.49 1qsm s LEU 150 CO 0.05 -0.14 -0.21 -0.31 -1.32 0.00 0.00 176.35 174.42 1qsm s TYR 151 N 1.00 2.58 0.14 5.38 1.51 -1.26 -5.13 117.35 121.56 1qsm s TYR 151 Ca 0.35 -0.77 0.10 0.00 -1.01 0.00 0.00 57.07 55.74 1qsm s TYR 151 Cb -0.17 -1.69 -0.04 0.00 -0.11 0.00 0.00 41.96 39.95 1qsm s TYR 151 CO 0.16 -0.25 -0.25 0.15 -1.11 0.00 0.00 175.55 174.25 1qsm s LYS 152 N 0.07 1.36 0.29 -0.62 1.02 -1.26 -5.11 119.74 115.48 1qsm s LYS 152 Ca -0.09 -1.34 -0.29 0.00 0.02 0.00 0.00 55.97 54.26 1qsm s LYS 152 Cb -0.15 -1.76 -0.10 0.00 -0.52 0.00 0.00 37.83 35.29 1qsm s LYS 152 CO 0.06 0.41 1.41 0.50 -0.92 0.00 0.00 175.35 176.81 1qsm s ARG 153 N -2.15 4.27 0.21 1.68 3.52 -1.26 -4.92 118.95 120.29 1qsm s ARG 153 Ca 0.14 2.32 -0.32 0.00 -0.13 0.00 0.00 55.73 57.73 1qsm s ARG 153 Cb -0.10 -3.08 -0.13 0.00 -1.56 0.00 0.00 34.95 30.08 1qsm s ARG 153 CO 0.06 -0.38 1.55 1.63 -0.81 0.00 0.00 175.30 177.35 1qsm n LYS 154 N 1.67 2.26 -0.07 5.12 5.02 -1.26 -1.67 118.16 129.24 1qsm n LYS 154 Ca 0.04 0.81 0.00 0.00 -2.02 0.00 0.00 58.31 57.14 1qsm n LYS 154 Cb 0.40 -2.56 0.00 0.00 -0.02 0.00 0.00 35.03 32.86 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 2.95 0.95 0.00 0.72 0.00 -1.26 -5.36 105.19 103.19 1qsm n GLY 155 Ca 0.14 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.16 1qsm n GLY 155 CO 0.00 0.00 0.00 -1.72 0.00 0.00 0.00 173.32 171.60