#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3ml4 s ALA 4 N 0.00 3.16 0.11 4.31 0.00 -1.26 -5.11 121.76 122.98 3ml4 s ALA 4 Ca 0.00 -0.73 0.07 0.00 0.00 0.00 0.00 51.96 51.30 3ml4 s ALA 4 Cb 0.00 -2.67 -0.04 0.00 0.00 0.00 0.00 23.12 20.41 3ml4 s ALA 4 CO 0.00 -1.07 -0.17 0.00 0.00 0.00 0.00 175.76 174.52 3ml4 s ALA 5 N -3.16 1.64 0.04 0.00 0.00 -1.26 -4.79 121.76 114.23 3ml4 s ALA 5 Ca 0.57 -1.26 -0.08 0.00 0.00 0.00 0.00 51.96 51.20 3ml4 s ALA 5 Cb -0.11 -0.16 -0.31 0.00 0.00 0.00 0.00 23.12 22.55 3ml4 s ALA 5 CO 0.46 0.23 1.01 1.37 0.00 0.00 0.00 175.76 178.83 3ml4 h LEU 6 N 3.81 0.56 -7.75 0.00 8.10 -0.97 -3.47 115.31 115.59 3ml4 h LEU 6 Ca -0.43 -0.64 -0.16 0.00 0.11 0.00 0.00 57.88 56.77 3ml4 h LEU 6 Cb 1.19 -0.18 -0.22 0.00 -0.44 0.00 0.00 40.66 41.01 3ml4 h LEU 6 CO 0.45 1.51 -0.53 0.68 -4.11 0.00 0.00 178.44 176.44 3ml4 s VAL 7 N -2.63 0.07 -0.09 0.15 -7.23 -1.14 -5.04 120.40 104.49 3ml4 s VAL 7 Ca -0.07 -0.60 -0.22 0.00 -1.81 0.00 0.00 61.98 59.28 3ml4 s VAL 7 Cb 0.06 -0.37 0.05 0.00 0.56 0.00 0.00 36.38 36.68 3ml4 s VAL 7 CO 0.89 -0.33 0.53 -1.83 -0.31 0.00 0.00 175.10 174.06 3ml4 s GLU 8 N -1.13 0.80 0.00 4.82 -1.05 -1.26 -0.91 118.70 119.97 3ml4 s GLU 8 Ca -0.12 0.30 0.00 0.00 -0.15 0.00 0.00 54.97 55.00 3ml4 s GLU 8 Cb -0.07 0.38 0.00 0.00 -0.44 0.00 0.00 34.13 34.00 3ml4 s GLU 8 CO 0.01 -0.20 0.00 0.41 0.95 0.00 0.00 175.26 176.43 3ml4 n GLY 9 N 1.66 -1.77 3.69 -3.83 0.00 -0.91 -5.00 105.19 99.03 3ml4 n GLY 9 Ca -0.18 -1.12 -0.42 0.00 0.00 0.00 0.00 46.02 44.30 3ml4 n GLY 9 CO 0.00 0.00 0.00 1.62 0.00 0.00 0.00 173.32 174.94 3ml4 s GLN 10 N -1.62 4.40 -0.07 1.61 2.00 -1.26 -0.90 119.66 123.82 3ml4 s GLN 10 Ca 0.00 1.50 -0.10 0.00 -2.00 0.00 0.00 55.36 54.77 3ml4 s GLN 10 Cb 0.00 -3.54 0.02 0.00 0.80 0.00 0.00 33.01 30.29 3ml4 s GLN 10 CO 0.00 -0.36 0.25 0.08 -0.50 0.00 0.00 175.29 174.76 3ml4 s VAL 11 N 2.06 0.02 -0.01 1.34 1.01 -0.16 -4.91 120.40 119.75 3ml4 s VAL 11 Ca 0.51 -0.17 -0.18 0.00 0.00 0.00 0.00 61.98 62.14 3ml4 s VAL 11 Cb -0.21 -0.41 -0.05 0.00 0.00 0.00 0.00 36.38 35.71 3ml4 s VAL 11 CO 0.20 -0.09 0.50 -0.54 0.00 0.00 0.00 175.10 175.17 3ml4 s LYS 12 N -0.30 4.17 0.31 2.72 1.02 0.55 -0.74 119.74 127.47 3ml4 s LYS 12 Ca -0.04 0.57 0.06 0.00 0.02 0.00 0.00 55.97 56.58 3ml4 s LYS 12 Cb -0.03 -3.30 -0.06 0.00 -0.52 0.00 0.00 37.83 33.91 3ml4 s LYS 12 CO 0.01 0.48 -0.03 -0.51 -0.92 0.00 0.00 175.35 174.38 3ml4 s LEU 13 N -0.48 2.50 0.19 3.17 1.43 0.20 -0.11 118.68 125.58 3ml4 s LEU 13 Ca 0.27 -1.25 -0.04 0.00 -1.03 0.00 0.00 54.13 52.08 3ml4 s LEU 13 Cb -0.17 -0.66 -0.05 0.00 0.03 0.00 0.00 46.19 45.33 3ml4 s LEU 13 CO 0.15 -0.39 0.43 -0.13 0.23 0.00 0.00 176.35 176.64 3ml4 s ARG 14 N -3.74 3.62 0.00 1.70 0.52 -1.26 0.30 118.95 120.08 3ml4 s ARG 14 Ca 0.32 -0.09 0.00 0.00 -0.52 0.00 0.00 55.73 55.44 3ml4 s ARG 14 Cb 0.05 -2.79 0.00 0.00 0.52 0.00 0.00 34.95 32.74 3ml4 s ARG 14 CO 0.14 0.39 0.00 -0.25 0.02 0.00 0.00 175.30 175.60 3ml4 n ASP 15 N -0.31 0.00 -1.03 0.23 9.92 -1.26 -4.87 116.55 119.23 3ml4 n ASP 15 Ca -0.02 0.00 0.05 0.00 -0.53 0.00 0.00 54.79 54.28 3ml4 n ASP 15 Cb 0.53 0.18 -0.03 0.00 -0.64 0.00 0.00 41.12 41.16 3ml4 n ASP 15 CO 0.00 0.00 0.00 2.29 0.13 0.00 0.00 177.20 179.62 3ml4 n LYS 18 N -2.27 -1.55 -3.50 -1.24 -0.00 -1.26 -5.16 118.16 103.18 3ml4 n LYS 18 Ca 0.00 1.25 -0.32 0.00 -0.00 0.00 0.00 58.31 59.24 3ml4 n LYS 18 Cb 0.00 -1.98 -0.05 0.00 -0.00 0.00 0.00 35.03 32.99 3ml4 n LYS 18 CO 0.00 0.00 0.00 -1.58 0.00 0.00 0.00 177.40 175.82 3ml4 s TRP 19 N -4.69 3.45 -0.07 5.58 0.52 -1.26 -5.00 118.94 117.46 3ml4 s TRP 19 Ca 0.00 0.78 -0.00 0.00 0.02 0.00 0.00 56.10 56.89 3ml4 s TRP 19 Cb 0.00 -2.18 0.03 0.00 -1.15 0.00 0.00 33.47 30.16 3ml4 s TRP 19 CO 0.00 0.33 -0.02 0.15 0.02 0.00 0.00 176.95 177.42 3ml4 s LYS 20 N -2.73 0.79 -0.49 4.98 -0.14 0.15 -4.94 119.74 117.35 3ml4 s LYS 20 Ca 0.45 -0.01 -0.26 0.00 -1.36 0.00 0.00 55.97 54.79 3ml4 s LYS 20 Cb -0.12 -0.99 0.03 0.00 -1.68 0.00 0.00 37.83 35.08 3ml4 s LYS 20 CO 0.22 -0.21 0.97 0.45 -0.76 0.00 0.00 175.35 176.02 3ml4 s SER 21 N 1.54 6.48 0.28 2.83 0.15 -1.26 -0.63 113.70 123.07 3ml4 s SER 21 Ca -0.01 0.06 0.07 0.00 0.70 0.00 0.00 55.95 56.77 3ml4 s SER 21 Cb -0.13 -2.47 -0.06 0.00 -1.71 0.00 0.00 66.02 61.66 3ml4 s SER 21 CO -0.04 -1.14 -0.07 -0.13 1.20 0.00 0.00 173.24 173.06 3ml4 s ARG 22 N 3.96 1.55 -0.46 5.44 1.81 0.08 -4.93 118.95 126.40 3ml4 s ARG 22 Ca 0.37 -1.77 -0.23 0.00 -1.72 0.00 0.00 55.73 52.38 3ml4 s ARG 22 Cb -0.10 -1.19 0.03 0.00 -0.45 0.00 0.00 34.95 33.23 3ml4 s ARG 22 CO 0.26 0.06 0.80 -0.46 -0.68 0.00 0.00 175.30 175.28 3ml4 s TRP 23 N -2.97 2.98 -0.22 -0.53 -0.11 -0.26 -0.99 118.94 116.84 3ml4 s TRP 23 Ca 0.29 0.16 -0.10 0.00 1.22 0.00 0.00 56.10 57.67 3ml4 s TRP 23 Cb 0.03 -3.70 -0.05 0.00 -1.50 0.00 0.00 33.47 28.25 3ml4 s TRP 23 CO 0.12 -1.01 0.14 -1.17 -4.62 0.00 0.00 176.95 170.40 3ml4 s LEU 24 N 3.35 4.12 -0.31 5.86 2.96 -0.07 -0.87 118.68 133.72 3ml4 s LEU 24 Ca 0.30 0.16 -0.08 0.00 -0.22 0.00 0.00 54.13 54.29 3ml4 s LEU 24 Cb -0.12 -2.08 0.00 0.00 0.50 0.00 0.00 46.19 44.49 3ml4 s LEU 24 CO 0.23 0.13 0.12 -0.69 -1.32 0.00 0.00 176.35 174.82 3ml4 s VAL 25 N 0.67 4.30 -0.14 1.68 1.01 0.62 -2.14 120.40 126.39 3ml4 s VAL 25 Ca 0.07 -0.59 -0.06 0.00 0.00 0.00 0.00 61.98 61.40 3ml4 s VAL 25 Cb -0.12 -3.23 -0.04 0.00 0.00 0.00 0.00 36.38 32.99 3ml4 s VAL 25 CO 0.01 0.04 0.08 -0.76 0.00 0.00 0.00 175.10 174.47 3ml4 s LEU 26 N 1.55 3.97 0.09 3.92 1.43 -0.09 -0.53 118.68 129.02 3ml4 s LEU 26 Ca 0.03 0.24 -0.22 0.00 -1.03 0.00 0.00 54.13 53.16 3ml4 s LEU 26 Cb -0.17 -1.97 0.05 0.00 0.03 0.00 0.00 46.19 44.13 3ml4 s LEU 26 CO 0.04 0.31 0.52 0.00 0.23 0.00 0.00 176.35 177.46 3ml4 s ARG 27 N -0.43 1.11 0.12 1.70 1.70 -0.89 -0.20 118.95 122.06 3ml4 s ARG 27 Ca 0.10 -0.38 -0.30 0.00 -0.47 0.00 0.00 55.73 54.68 3ml4 s ARG 27 Cb -0.12 0.51 -0.06 0.00 -0.57 0.00 0.00 34.95 34.70 3ml4 s ARG 27 CO 0.02 -0.43 1.05 0.15 -1.08 0.00 0.00 175.30 175.01 3ml4 s LYS 28 N -3.06 4.61 0.29 3.89 1.02 -1.26 0.47 119.74 125.69 3ml4 s LYS 28 Ca -0.02 1.60 -0.02 0.00 0.02 0.00 0.00 55.97 57.56 3ml4 s LYS 28 Cb -0.00 -3.34 0.41 0.00 -0.52 0.00 0.00 37.83 34.38 3ml4 s LYS 28 CO -0.07 0.07 1.87 -1.35 -0.92 0.00 0.00 175.35 174.96 3ml4 h PRO 29 N 5.63 0.92 -3.97 -1.68 0.11 -1.92 -3.45 132.00 127.64 3ml4 h PRO 29 Ca -0.43 -0.14 -0.11 0.00 0.11 0.00 0.00 66.00 65.43 3ml4 h PRO 29 Cb 1.21 -0.16 -0.14 0.00 0.11 0.00 0.00 31.00 32.02 3ml4 h PRO 29 CO 0.73 0.74 -0.43 -1.54 -0.21 0.00 0.00 178.00 177.29 3ml4 s SER 30 N -6.49 0.17 1.01 -2.05 1.04 -1.26 -5.14 113.70 100.98 3ml4 s SER 30 Ca -0.10 -0.83 -0.16 0.00 0.48 0.00 0.00 55.95 55.33 3ml4 s SER 30 Cb 0.16 0.34 0.21 0.00 0.10 0.00 0.00 66.02 66.84 3ml4 s SER 30 CO 0.80 -0.76 1.25 -2.16 0.98 0.00 0.00 173.24 173.35 3ml4 s PRO 31 N -3.92 0.27 -1.48 4.02 0.04 -1.26 -3.90 135.00 128.76 3ml4 s PRO 31 Ca 0.11 -0.25 -0.02 0.00 0.04 0.00 0.00 61.00 60.88 3ml4 s PRO 31 Cb 0.05 -1.79 0.01 0.00 0.04 0.00 0.00 34.50 32.81 3ml4 s PRO 31 CO -0.06 -2.69 0.21 0.28 0.04 0.00 0.00 177.00 174.78 3ml4 n VAL 32 N -4.00 -1.15 -3.84 -0.36 0.31 -1.26 -4.97 118.33 103.06 3ml4 n VAL 32 Ca 0.14 0.00 -0.12 0.00 -0.01 0.00 0.00 64.34 64.35 3ml4 n VAL 32 Cb 0.59 -2.66 -0.11 0.00 -0.91 0.00 0.00 33.84 30.75 3ml4 n VAL 32 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 3ml4 s ALA 33 N -2.95 -0.37 -0.44 3.52 0.00 -1.25 -5.07 121.76 115.20 3ml4 s ALA 33 Ca 0.12 0.20 -0.04 0.00 0.00 0.00 0.00 51.96 52.24 3ml4 s ALA 33 Cb -0.06 -0.10 0.06 0.00 0.00 0.00 0.00 23.12 23.02 3ml4 s ALA 33 CO 0.15 -0.13 2.78 -0.25 0.00 0.00 0.00 175.76 178.30 3ml4 n ASP 34 N 2.32 6.44 -4.26 0.00 8.00 -1.26 -4.92 116.55 122.87 3ml4 n ASP 34 Ca -0.17 -3.19 -0.20 0.00 0.71 0.00 0.00 54.79 51.94 3ml4 n ASP 34 Cb 0.57 -1.23 -0.12 0.00 -0.02 0.00 0.00 41.12 40.33 3ml4 n ASP 34 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 3ml4 s LEU 36 N -2.28 1.90 0.00 0.00 1.43 -0.88 -4.31 118.68 114.54 3ml4 s LEU 36 Ca 0.08 -0.28 0.00 0.00 -1.03 0.00 0.00 54.13 52.90 3ml4 s LEU 36 Cb -0.07 -0.80 0.00 0.00 0.03 0.00 0.00 46.19 45.35 3ml4 s LEU 36 CO 0.04 0.13 0.00 -0.11 0.23 0.00 0.00 176.35 176.64 3ml4 n LEU 37 N 3.10 0.00 -3.34 1.79 7.94 0.18 -0.93 117.00 125.73 3ml4 n LEU 37 Ca -0.17 0.00 0.03 0.00 -1.11 0.00 0.00 56.01 54.75 3ml4 n LEU 37 Cb 0.54 0.00 -0.05 0.00 0.53 0.00 0.00 43.42 44.44 3ml4 n LEU 37 CO 0.25 -0.13 0.88 -0.76 -1.11 0.00 0.00 177.39 176.51 3ml4 s LEU 39 N 0.00 -0.17 -0.39 -1.96 1.43 0.30 -2.10 118.68 115.79 3ml4 s LEU 39 Ca 0.00 0.24 -0.10 0.00 -1.03 0.00 0.00 54.13 53.24 3ml4 s LEU 39 Cb 0.00 1.21 0.04 0.00 0.03 0.00 0.00 46.19 47.47 3ml4 s LEU 39 CO 0.00 -0.03 0.22 -0.69 0.23 0.00 0.00 176.35 176.08 3ml4 s VAL 40 N 1.85 4.46 0.17 -1.59 1.01 -0.22 -0.28 120.40 125.81 3ml4 s VAL 40 Ca -0.02 -1.04 0.04 0.00 0.00 0.00 0.00 61.98 60.96 3ml4 s VAL 40 Cb -0.02 -3.57 -0.04 0.00 0.00 0.00 0.00 36.38 32.76 3ml4 s VAL 40 CO -0.15 -0.33 0.21 -0.31 0.00 0.00 0.00 175.10 174.53 3ml4 s TYR 41 N 1.51 3.29 0.12 5.22 1.51 -0.05 0.01 117.35 128.96 3ml4 s TYR 41 Ca 0.02 0.02 -0.14 0.00 -1.01 0.00 0.00 57.07 55.96 3ml4 s TYR 41 Cb -0.21 -1.56 -0.05 0.00 -0.11 0.00 0.00 41.96 40.03 3ml4 s TYR 41 CO 0.05 0.51 1.48 1.57 -1.11 0.00 0.00 175.55 178.05 3ml4 h LYS 42 N 2.11 0.77 -3.19 -0.62 -0.00 -1.94 -0.67 116.57 113.03 3ml4 h LYS 42 Ca -0.48 -0.36 0.02 0.00 -0.00 0.00 0.00 60.65 59.82 3ml4 h LYS 42 Cb 1.20 -0.01 -0.05 0.00 -0.00 0.00 0.00 32.23 33.37 3ml4 h LYS 42 CO 0.65 0.98 0.14 0.16 -0.00 0.00 0.00 179.45 181.38 3ml4 s ASP 43 N -6.53 -0.14 0.65 7.07 1.47 -1.26 -3.97 116.67 113.96 3ml4 s ASP 43 Ca -0.12 -0.79 0.37 0.00 1.18 0.00 0.00 52.55 53.19 3ml4 s ASP 43 Cb 0.10 0.71 2.03 0.00 -0.34 0.00 0.00 42.92 45.42 3ml4 s ASP 43 CO 0.83 -1.35 2.14 0.50 0.68 0.00 0.00 175.17 177.98 3ml4 h LYS 44 N 2.06 0.00 0.03 2.11 3.64 -1.95 -2.63 116.57 119.84 3ml4 h LYS 44 Ca -0.23 0.00 -0.13 0.00 -1.27 0.00 0.00 60.65 59.02 3ml4 h LYS 44 Cb 1.25 0.00 -0.01 0.00 -0.41 0.00 0.00 32.23 33.06 3ml4 h LYS 44 CO 0.29 0.00 -0.68 0.00 -2.27 0.00 0.00 179.45 176.79 3ml4 h GLU 46 N -0.84 0.00 0.05 0.00 4.11 -1.88 0.28 114.58 116.30 3ml4 h GLU 46 Ca -0.17 -0.00 -0.00 0.00 0.07 0.00 0.00 59.36 59.26 3ml4 h GLU 46 Cb 1.27 -0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.52 3ml4 h GLU 46 CO -0.05 0.00 -0.02 -0.09 0.07 0.00 0.00 179.01 178.92 3ml4 h ARG 47 N 0.00 -0.06 -0.82 1.06 9.65 -1.54 -2.50 114.38 120.18 3ml4 h ARG 47 Ca 0.37 0.00 0.10 0.00 -1.10 0.00 0.00 59.98 59.35 3ml4 h ARG 47 Cb 1.49 0.01 -0.06 0.00 -1.39 0.00 0.00 29.97 30.03 3ml4 h ARG 47 CO -0.01 0.55 0.53 0.77 2.80 0.00 0.00 179.97 184.61 3ml4 h SER 48 N -0.92 0.69 0.15 -3.80 0.02 0.81 0.16 113.55 110.66 3ml4 h SER 48 Ca -0.01 0.02 0.00 0.00 -0.84 0.00 0.00 61.79 60.96 3ml4 h SER 48 Cb 0.63 -0.12 0.00 0.00 0.14 0.00 0.00 62.40 63.05 3ml4 h SER 48 CO 0.01 0.41 -0.01 0.29 -1.14 0.00 0.00 176.83 176.39 3ml4 n LYS 49 N -4.51 0.90 -2.48 3.45 4.01 0.83 -4.92 118.16 115.44 3ml4 n LYS 49 Ca 0.14 -0.09 -0.16 0.00 -0.51 0.00 0.00 58.31 57.69 3ml4 n LYS 49 Cb 0.33 -1.50 0.00 0.00 -0.51 0.00 0.00 35.03 33.35 3ml4 n LYS 49 CO 0.00 0.00 0.00 0.41 -1.11 0.00 0.00 177.40 176.70 3ml4 n GLY 50 N 1.10 -0.25 3.81 0.72 0.00 0.04 -5.01 105.19 105.60 3ml4 n GLY 50 Ca 0.21 -0.19 -0.30 0.00 0.00 0.00 0.00 46.02 45.74 3ml4 n GLY 50 CO 0.00 0.00 0.00 0.48 0.00 0.00 0.00 173.32 173.80 3ml4 s LEU 51 N -4.67 2.52 0.41 0.99 0.05 -0.94 -5.00 118.68 112.04 3ml4 s LEU 51 Ca 0.08 1.24 -0.27 0.00 0.05 0.00 0.00 54.13 55.22 3ml4 s LEU 51 Cb -0.03 -3.81 -0.10 0.00 -2.05 0.00 0.00 46.19 40.20 3ml4 s LEU 51 CO 0.10 -2.03 1.45 -0.60 -0.55 0.00 0.00 176.35 174.71 3ml4 s ARG 52 N -5.19 3.94 0.45 1.48 3.52 -1.26 -4.87 118.95 117.02 3ml4 s ARG 52 Ca 0.61 2.48 -0.24 0.00 -0.13 0.00 0.00 55.73 58.45 3ml4 s ARG 52 Cb -0.14 -2.83 -0.07 0.00 -1.56 0.00 0.00 34.95 30.34 3ml4 s ARG 52 CO 0.54 -0.64 1.21 -1.83 -0.81 0.00 0.00 175.30 173.77 3ml4 s GLU 53 N -2.24 3.75 0.30 5.12 1.03 -1.26 -4.95 118.70 120.45 3ml4 s GLU 53 Ca 0.56 1.91 0.13 0.00 0.03 0.00 0.00 54.97 57.59 3ml4 s GLU 53 Cb -0.45 -2.48 0.45 0.00 -0.80 0.00 0.00 34.13 30.84 3ml4 s GLU 53 CO 0.59 -0.59 1.65 0.00 -1.33 0.00 0.00 175.26 175.58 3ml4 h ARG 54 N 2.16 0.00 -3.11 -4.83 2.47 -0.79 -3.47 114.38 106.82 3ml4 h ARG 54 Ca -0.49 0.00 -0.00 0.00 -1.26 0.00 0.00 59.98 58.22 3ml4 h ARG 54 Cb 1.25 0.00 -0.10 0.00 -1.65 0.00 0.00 29.97 29.47 3ml4 h ARG 54 CO 0.60 0.55 0.15 -1.54 0.56 0.00 0.00 179.97 180.29 3ml4 s SER 55 N -6.75 -0.40 -0.01 7.04 1.04 -1.15 -5.02 113.70 108.45 3ml4 s SER 55 Ca -0.01 -0.28 -0.12 0.00 0.48 0.00 0.00 55.95 56.02 3ml4 s SER 55 Cb 0.12 0.61 0.02 0.00 0.10 0.00 0.00 66.02 66.87 3ml4 s SER 55 CO 0.74 -1.06 0.26 -0.94 0.98 0.00 0.00 173.24 173.22 3ml4 s SER 56 N -2.82 -0.13 -0.05 7.02 1.04 -1.26 -1.05 113.70 116.44 3ml4 s SER 56 Ca 0.05 0.03 -0.04 0.00 0.48 0.00 0.00 55.95 56.47 3ml4 s SER 56 Cb -0.02 0.30 0.01 0.00 0.10 0.00 0.00 66.02 66.41 3ml4 s SER 56 CO -0.06 -0.41 0.13 -0.22 0.98 0.00 0.00 173.24 173.66 3ml4 s LEU 57 N -1.27 1.50 -0.17 2.42 2.96 -1.26 -5.04 118.68 117.82 3ml4 s LEU 57 Ca -0.13 0.25 -0.06 0.00 -0.22 0.00 0.00 54.13 53.97 3ml4 s LEU 57 Cb -0.06 0.43 -0.03 0.00 0.50 0.00 0.00 46.19 47.03 3ml4 s LEU 57 CO 0.03 -0.05 0.02 -0.89 -1.32 0.00 0.00 176.35 174.14 3ml4 s THR 58 N 0.09 4.37 -0.38 3.68 2.01 -1.26 -4.40 115.64 119.75 3ml4 s THR 58 Ca -0.00 -0.19 -0.09 0.00 0.31 0.00 0.00 61.69 61.72 3ml4 s THR 58 Cb -0.01 -2.94 0.05 0.00 0.01 0.00 0.00 72.50 69.60 3ml4 s THR 58 CO 0.00 0.48 0.19 -0.76 -0.69 0.00 0.00 174.62 173.83 3ml4 s LEU 59 N 0.36 4.73 0.00 4.42 1.43 -0.11 -4.98 118.68 124.53 3ml4 s LEU 59 Ca -0.00 -1.23 0.20 0.00 -1.03 0.00 0.00 54.13 52.06 3ml4 s LEU 59 Cb -0.13 -1.95 -0.19 0.00 0.03 0.00 0.00 46.19 43.94 3ml4 s LEU 59 CO 0.01 -0.42 0.86 -1.84 0.23 0.00 0.00 176.35 175.20 3ml4 n GLU 60 N 4.90 0.54 -3.15 1.70 0.28 -1.26 -2.06 120.64 121.58 3ml4 n GLU 60 Ca -0.11 -0.10 -0.20 0.00 -0.16 0.00 0.00 57.16 56.59 3ml4 n GLU 60 Cb 0.44 -1.44 -0.04 0.00 1.43 0.00 0.00 31.44 31.84 3ml4 n GLU 60 CO 0.00 0.00 0.00 -0.40 -0.16 0.00 0.00 177.13 176.57 3ml4 n ASP 61 N -1.32 0.25 -4.72 -1.84 5.68 -1.26 -4.75 116.55 108.59 3ml4 n ASP 61 Ca 0.04 -2.92 -0.42 0.00 -0.50 0.00 0.00 54.79 50.99 3ml4 n ASP 61 Cb 0.32 -0.40 -0.03 0.00 -1.14 0.00 0.00 41.12 39.87 3ml4 n ASP 61 CO 0.00 0.00 0.00 -0.63 -1.33 0.00 0.00 177.20 175.24 3ml4 s ILE 62 N -1.65 3.47 -0.21 2.12 1.01 -1.21 -1.13 121.20 123.60 3ml4 s ILE 62 Ca 0.37 1.08 0.12 0.00 0.00 0.00 0.00 60.65 62.22 3ml4 s ILE 62 Cb 0.27 -3.69 -0.21 0.00 0.01 0.00 0.00 42.46 38.83 3ml4 s ILE 62 CO -0.10 0.10 -0.03 0.00 0.00 0.00 0.00 174.94 174.91 3ml4 n GLY 64 N 1.97 0.20 3.30 0.00 0.00 -1.16 -3.91 105.19 105.59 3ml4 n GLY 64 Ca -0.36 -1.10 -0.32 0.00 0.00 0.00 0.00 46.02 44.24 3ml4 n GLY 64 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 3ml4 s LEU 65 N 0.00 2.29 -0.28 0.99 1.02 -1.26 -1.28 118.68 120.16 3ml4 s LEU 65 Ca 0.00 -0.45 0.01 0.00 0.02 0.00 0.00 54.13 53.71 3ml4 s LEU 65 Cb 0.00 -1.45 0.08 0.00 0.02 0.00 0.00 46.19 44.84 3ml4 s LEU 65 CO 0.00 0.22 0.02 -0.70 0.02 0.00 0.00 176.35 175.91 3ml4 s GLU 66 N -0.01 1.26 0.41 1.70 2.56 -0.48 -4.88 118.70 119.27 3ml4 s GLU 66 Ca -0.07 -1.16 -0.02 0.00 0.00 0.00 0.00 54.97 53.72 3ml4 s GLU 66 Cb -0.15 -2.51 0.08 0.00 2.00 0.00 0.00 34.13 33.55 3ml4 s GLU 66 CO 0.05 -0.79 0.56 -0.35 -0.56 0.00 0.00 175.26 174.17 3ml4 n PRO 67 N 4.66 0.05 -3.17 4.30 -0.04 -1.26 -0.97 135.00 138.56 3ml4 n PRO 67 Ca -0.06 -1.36 -0.20 0.00 -0.04 0.00 0.00 63.50 61.85 3ml4 n PRO 67 Cb 0.43 -0.42 -0.01 0.00 -0.04 0.00 0.00 33.50 33.46 3ml4 n PRO 67 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 3ml4 n ALA 68 N -3.05 -1.02 -2.74 0.55 0.00 -1.23 -4.92 120.51 108.10 3ml4 n ALA 68 Ca -0.09 0.05 -0.36 0.00 0.00 0.00 0.00 53.44 53.04 3ml4 n ALA 68 Cb 0.31 -2.22 -0.10 0.00 0.00 0.00 0.00 19.45 17.44 3ml4 n ALA 68 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.50 176.99 3ml4 s LEU 69 N -6.18 3.97 -0.02 0.00 1.43 -1.16 -4.94 118.68 111.77 3ml4 s LEU 69 Ca 0.31 0.07 -0.30 0.00 -1.03 0.00 0.00 54.13 53.17 3ml4 s LEU 69 Cb -0.17 -2.05 -0.03 0.00 0.03 0.00 0.00 46.19 43.97 3ml4 s LEU 69 CO 0.38 0.08 1.00 -2.16 0.23 0.00 0.00 176.35 175.87 3ml4 s PRO 70 N 0.98 4.52 -0.16 1.29 0.05 -1.25 -2.81 135.00 137.62 3ml4 s PRO 70 Ca 0.06 1.43 -0.09 0.00 0.05 0.00 0.00 61.00 62.45 3ml4 s PRO 70 Cb -0.13 -3.48 0.06 0.00 0.05 0.00 0.00 34.50 30.99 3ml4 s PRO 70 CO 0.04 -0.12 0.38 -0.47 0.05 0.00 0.00 177.00 176.87 3ml4 s TYR 71 N 1.25 -0.54 -1.34 0.56 5.04 -0.02 -4.97 117.35 117.33 3ml4 s TYR 71 Ca 0.51 1.18 -0.23 0.00 -2.44 0.00 0.00 57.07 56.10 3ml4 s TYR 71 Cb -0.21 0.22 0.03 0.00 0.35 0.00 0.00 41.96 42.36 3ml4 s TYR 71 CO 0.26 -0.31 0.43 0.39 -1.34 0.00 0.00 175.55 174.97 3ml4 n GLU 72 N 4.16 -0.47 0.00 4.97 -0.58 -1.26 -1.62 120.64 125.84 3ml4 n GLU 72 Ca -0.23 0.07 0.00 0.00 -0.42 0.00 0.00 57.16 56.58 3ml4 n GLU 72 Cb 0.55 -2.86 0.00 0.00 -0.57 0.00 0.00 31.44 28.55 3ml4 n GLU 72 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06 3ml4 n GLY 73 N -2.29 2.52 3.78 0.62 0.00 -1.26 -5.01 105.19 103.54 3ml4 n GLY 73 Ca -0.19 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.47 3ml4 n GLY 73 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 3ml4 s LEU 74 N 0.00 4.19 0.04 0.99 1.02 -0.64 -4.99 118.68 119.29 3ml4 s LEU 74 Ca 0.00 0.31 -0.01 0.00 0.02 0.00 0.00 54.13 54.45 3ml4 s LEU 74 Cb 0.00 -2.05 -0.27 0.00 0.02 0.00 0.00 46.19 43.90 3ml4 s LEU 74 CO 0.00 0.30 1.00 0.00 0.02 0.00 0.00 176.35 177.67 3ml4 h ALA 75 N 5.81 0.26 -3.29 4.21 0.00 -1.87 -0.01 119.26 124.38 3ml4 h ALA 75 Ca -0.47 -1.03 -0.67 0.00 0.00 0.00 0.00 54.91 52.74 3ml4 h ALA 75 Cb 1.19 0.14 -0.38 0.00 0.00 0.00 0.00 17.79 18.73 3ml4 h ALA 75 CO 0.66 1.13 -0.51 -1.01 0.00 0.00 0.00 179.25 179.52 3ml4 s HIS 76 N -2.64 3.28 -0.02 0.00 3.76 -1.26 -3.96 115.29 114.44 3ml4 s HIS 76 Ca -0.06 -2.98 0.07 0.00 -0.15 0.00 0.00 55.06 51.94 3ml4 s HIS 76 Cb 0.07 -2.99 -0.02 0.00 1.11 0.00 0.00 32.58 30.76 3ml4 s HIS 76 CO 0.86 -0.78 -0.22 0.95 -0.85 0.00 0.00 174.74 174.70 3ml4 s THR 77 N -0.23 1.71 -0.19 1.30 -4.23 -1.12 -1.89 115.64 110.98 3ml4 s THR 77 Ca 0.17 -0.92 -0.07 0.00 -1.18 0.00 0.00 61.69 59.69 3ml4 s THR 77 Cb -0.23 -1.42 -0.04 0.00 1.34 0.00 0.00 72.50 72.15 3ml4 s THR 77 CO -0.02 0.48 0.05 -0.22 -0.54 0.00 0.00 174.62 174.37 3ml4 s LEU 78 N -0.47 3.67 -0.21 4.79 2.96 -0.52 -3.01 118.68 125.89 3ml4 s LEU 78 Ca 0.07 0.01 -0.13 0.00 -0.22 0.00 0.00 54.13 53.86 3ml4 s LEU 78 Cb -0.09 -1.93 -0.05 0.00 0.50 0.00 0.00 46.19 44.63 3ml4 s LEU 78 CO -0.01 0.15 0.25 0.00 -1.32 0.00 0.00 176.35 175.43 3ml4 s ALA 79 N 0.53 3.60 -0.36 5.97 0.00 -0.15 -1.07 121.76 130.28 3ml4 s ALA 79 Ca 0.02 -0.66 -0.15 0.00 0.00 0.00 0.00 51.96 51.17 3ml4 s ALA 79 Cb -0.13 -2.41 -0.00 0.00 0.00 0.00 0.00 23.12 20.58 3ml4 s ALA 79 CO 0.01 -0.11 0.33 0.42 0.00 0.00 0.00 175.76 176.41 3ml4 s ILE 80 N 0.91 5.20 -0.21 0.00 1.01 0.13 -1.38 121.20 126.86 3ml4 s ILE 80 Ca 0.13 -0.19 -0.11 0.00 0.00 0.00 0.00 60.65 60.48 3ml4 s ILE 80 Cb -0.13 -3.84 -0.05 0.00 0.01 0.00 0.00 42.46 38.45 3ml4 s ILE 80 CO 0.04 -0.15 0.18 -0.63 0.00 0.00 0.00 174.94 174.38 3ml4 s ILE 81 N 1.90 5.36 0.28 2.92 1.01 -0.41 -0.51 121.20 131.76 3ml4 s ILE 81 Ca 0.09 0.25 0.10 0.00 0.00 0.00 0.00 60.65 61.09 3ml4 s ILE 81 Cb -0.17 -3.51 -0.05 0.00 0.01 0.00 0.00 42.46 38.73 3ml4 s ILE 81 CO 0.11 0.38 -0.15 0.00 0.00 0.00 0.00 174.94 175.28 3ml4 h LEU 83 N 2.27 0.00 0.00 0.00 3.38 -1.47 -3.20 115.31 116.28 3ml4 h LEU 83 Ca -0.40 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.57 3ml4 h LEU 83 Cb 1.25 0.00 0.00 0.00 0.09 0.00 0.00 40.66 42.00 3ml4 h LEU 83 CO 0.64 0.00 -1.30 -1.54 0.09 0.00 0.00 178.44 176.33 3ml4 n SER 84 N -4.38 2.49 -3.49 -0.43 3.41 -1.26 -4.92 113.62 105.03 3ml4 n SER 84 Ca 0.01 -0.10 -0.10 0.00 -0.26 0.00 0.00 58.87 58.42 3ml4 n SER 84 Cb 0.24 1.38 -0.02 0.00 -0.26 0.00 0.00 64.21 65.55 3ml4 n SER 84 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 3ml4 s GLN 85 N -2.56 1.89 -0.04 4.33 0.00 -1.21 -5.14 119.66 116.93 3ml4 s GLN 85 Ca -0.03 -1.35 0.01 0.00 -0.00 0.00 0.00 55.36 53.99 3ml4 s GLN 85 Cb 0.06 0.54 0.02 0.00 0.00 0.00 0.00 33.01 33.64 3ml4 s GLN 85 CO 0.40 -0.84 -0.03 0.00 0.00 0.00 0.00 175.29 174.82 3ml4 s ALA 86 N -3.28 0.56 0.00 2.60 0.00 -1.26 -0.19 121.76 120.19 3ml4 s ALA 86 Ca 0.19 0.02 0.00 0.00 0.00 0.00 0.00 51.96 52.17 3ml4 s ALA 86 Cb -0.03 -0.38 0.00 0.00 0.00 0.00 0.00 23.12 22.71 3ml4 s ALA 86 CO 0.12 -0.02 0.00 0.28 0.00 0.00 0.00 175.76 176.13 3ml4 n VAL 87 N 4.05 0.00 -3.65 0.00 0.31 0.33 -4.95 118.33 114.42 3ml4 n VAL 87 Ca -0.26 0.00 -0.01 0.00 -0.01 0.00 0.00 64.34 64.06 3ml4 n VAL 87 Cb 0.51 -0.76 -0.06 0.00 -0.91 0.00 0.00 33.84 32.61 3ml4 n VAL 87 CO 0.00 0.00 0.00 -0.76 -1.32 0.00 0.00 176.83 174.75 3ml4 s LEU 89 N 0.00 -0.22 -0.16 7.52 1.43 -0.23 -0.70 118.68 126.31 3ml4 s LEU 89 Ca 0.00 0.37 -0.05 0.00 -1.03 0.00 0.00 54.13 53.42 3ml4 s LEU 89 Cb 0.00 1.35 -0.03 0.00 0.03 0.00 0.00 46.19 47.54 3ml4 s LEU 89 CO 0.00 -0.06 0.01 -0.83 0.23 0.00 0.00 176.35 175.70 3ml4 s GLY 90 N 0.87 1.81 0.40 -3.19 0.00 0.84 -1.44 107.32 106.61 3ml4 s GLY 90 Ca -0.05 -0.78 0.07 0.00 0.00 0.00 0.00 44.72 43.97 3ml4 s GLY 90 CO -0.12 -0.03 0.01 -1.36 0.00 0.00 0.00 173.10 171.60 3ml4 s PHE 91 N 0.31 2.51 -0.23 1.90 0.40 -0.79 -0.33 117.98 121.74 3ml4 s PHE 91 Ca -0.00 -0.63 -0.03 0.00 -0.60 0.00 0.00 56.93 55.66 3ml4 s PHE 91 Cb -0.13 -1.72 -0.18 0.00 0.51 0.00 0.00 43.02 41.49 3ml4 s PHE 91 CO 0.02 0.45 -0.11 -0.25 0.70 0.00 0.00 175.22 176.02 3ml4 n ASP 92 N -0.97 2.00 -4.77 1.36 8.00 -1.26 -4.62 116.55 116.29 3ml4 n ASP 92 Ca -0.05 0.03 -0.26 0.00 0.71 0.00 0.00 54.79 55.23 3ml4 n ASP 92 Cb 0.66 -0.59 -0.06 0.00 -0.02 0.00 0.00 41.12 41.11 3ml4 n ASP 92 CO 0.00 0.00 0.00 -0.94 -0.39 0.00 0.00 177.20 175.87 3ml4 s SER 93 N -6.80 5.34 0.35 -2.24 1.04 -1.26 -4.93 113.70 105.20 3ml4 s SER 93 Ca -0.33 -0.20 0.07 0.00 0.48 0.00 0.00 55.95 55.97 3ml4 s SER 93 Cb 0.09 -1.34 0.66 0.00 0.10 0.00 0.00 66.02 65.53 3ml4 s SER 93 CO 0.61 0.06 1.85 -0.74 0.98 0.00 0.00 173.24 176.01 3ml4 h HIS 94 N 2.40 0.33 -0.14 5.02 2.76 -1.95 -3.28 115.15 120.28 3ml4 h HIS 94 Ca -0.47 -0.05 -0.23 0.00 -2.20 0.00 0.00 60.37 57.42 3ml4 h HIS 94 Cb 1.20 -0.09 0.01 0.00 1.55 0.00 0.00 27.41 30.09 3ml4 h HIS 94 CO 0.59 0.47 -0.80 1.05 -1.30 0.00 0.00 177.93 177.95 3ml4 h GLU 95 N 0.28 0.79 -0.90 5.26 4.11 -2.02 -1.99 114.58 120.12 3ml4 h GLU 95 Ca 0.05 -0.66 0.00 0.00 0.07 0.00 0.00 59.36 58.83 3ml4 h GLU 95 Cb 0.48 0.14 0.00 0.00 0.50 0.00 0.00 28.75 29.87 3ml4 h GLU 95 CO 0.03 1.26 0.00 0.00 0.07 0.00 0.00 179.01 180.37 3ml4 n ALA 96 N -2.61 1.47 0.00 1.06 0.00 -1.24 -0.51 120.51 118.68 3ml4 n ALA 96 Ca -0.08 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.36 3ml4 n ALA 96 Cb 0.76 -1.00 0.00 0.00 0.00 0.00 0.00 19.45 19.21 3ml4 n ALA 96 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3ml4 h ALA 99 N 0.00 0.34 -0.31 0.00 0.00 -1.06 0.58 119.26 118.81 3ml4 h ALA 99 Ca 0.00 -0.07 -0.13 0.00 0.00 0.00 0.00 54.91 54.71 3ml4 h ALA 99 Cb 0.00 -0.11 -0.00 0.00 0.00 0.00 0.00 17.79 17.68 3ml4 h ALA 99 CO 0.00 -0.12 -0.31 -1.49 0.00 0.00 0.00 179.25 177.32 3ml4 h TRP 100 N 0.31 0.92 -0.39 0.00 4.06 -1.50 -1.13 115.95 118.22 3ml4 h TRP 100 Ca 0.09 -0.28 0.05 0.00 2.06 0.00 0.00 58.89 60.82 3ml4 h TRP 100 Cb 0.08 -0.19 -0.05 0.00 -1.00 0.00 0.00 29.16 28.00 3ml4 h TRP 100 CO -0.03 1.05 0.10 0.22 -3.56 0.00 0.00 178.44 176.22 3ml4 h ASP 101 N 0.53 0.07 -0.05 -3.49 3.58 -1.80 -0.04 116.42 115.22 3ml4 h ASP 101 Ca 0.05 0.06 -0.01 0.00 0.42 0.00 0.00 57.03 57.55 3ml4 h ASP 101 Cb 0.89 0.06 -0.00 0.00 1.72 0.00 0.00 39.33 42.00 3ml4 h ASP 101 CO 0.08 0.07 0.00 0.74 -2.88 0.00 0.00 179.24 177.25 3ml4 h THR 102 N 0.24 1.24 -0.81 2.25 2.02 -0.75 -1.81 112.91 115.28 3ml4 h THR 102 Ca 0.18 -0.72 -0.04 0.00 0.77 0.00 0.00 66.41 66.60 3ml4 h THR 102 Cb 0.20 1.63 -0.04 0.00 -1.74 0.00 0.00 68.15 68.20 3ml4 h THR 102 CO -0.22 0.20 0.37 -0.09 0.37 0.00 0.00 175.52 176.15 3ml4 h ARG 103 N -0.19 1.19 -0.18 6.66 9.65 -1.14 -2.82 114.38 127.55 3ml4 h ARG 103 Ca 0.01 -0.19 -0.15 0.00 -1.10 0.00 0.00 59.98 58.56 3ml4 h ARG 103 Cb 0.31 -0.21 0.00 0.00 -1.39 0.00 0.00 29.97 28.69 3ml4 h ARG 103 CO 0.00 0.94 -0.46 0.82 2.80 0.00 0.00 179.97 184.06 3ml4 h ILE 104 N 1.17 1.33 -0.18 1.20 2.04 -0.99 -2.61 117.51 119.46 3ml4 h ILE 104 Ca 0.28 -1.71 0.03 0.00 1.00 0.00 0.00 64.86 64.46 3ml4 h ILE 104 Cb 0.16 1.94 -0.03 0.00 -0.74 0.00 0.00 36.82 38.14 3ml4 h ILE 104 CO -0.03 0.53 -0.01 0.03 0.00 0.00 0.00 178.15 178.67 3ml4 h ARG 105 N 0.30 0.04 -0.53 2.37 3.08 -1.27 -1.21 114.38 117.16 3ml4 h ARG 105 Ca -0.01 -0.00 -0.04 0.00 0.07 0.00 0.00 59.98 60.00 3ml4 h ARG 105 Cb 1.08 -0.01 -0.03 0.00 0.08 0.00 0.00 29.97 31.09 3ml4 h ARG 105 CO 0.10 0.03 0.18 -0.92 -1.07 0.00 0.00 179.97 178.29 3ml4 h TYR 106 N 0.04 0.79 -0.12 3.04 3.20 -1.57 -2.99 116.97 119.37 3ml4 h TYR 106 Ca 0.09 -0.05 -0.17 0.00 3.14 0.00 0.00 58.73 61.73 3ml4 h TYR 106 Cb 0.11 -0.24 -0.01 0.00 1.54 0.00 0.00 36.73 38.14 3ml4 h TYR 106 CO -0.18 0.64 -0.65 0.00 -1.64 0.00 0.00 178.16 176.34 3ml4 h ALA 107 N 1.43 0.65 0.00 1.82 0.00 -1.01 -3.14 119.26 119.00 3ml4 h ALA 107 Ca 0.18 -0.56 0.00 0.00 0.00 0.00 0.00 54.91 54.53 3ml4 h ALA 107 Cb 0.21 -0.07 0.00 0.00 0.00 0.00 0.00 17.79 17.93 3ml4 h ALA 107 CO -0.01 0.72 0.00 1.28 0.00 0.00 0.00 179.25 181.24 3ml4 n LEU 108 N -3.90 0.00 0.00 0.00 4.77 -0.51 -5.00 117.00 112.37 3ml4 n LEU 108 Ca -0.04 0.12 0.00 0.00 -0.03 0.00 0.00 56.01 56.06 3ml4 n LEU 108 Cb 0.66 -0.12 0.00 0.00 -2.33 0.00 0.00 43.42 41.63 3ml4 n LEU 108 CO 0.47 -0.00 0.00 0.61 -1.33 0.00 0.00 177.39 177.14 3ml4 n GLY 109 N 1.06 0.93 3.01 -0.72 0.00 -1.19 -4.80 105.19 103.48 3ml4 n GLY 109 Ca 0.19 -1.07 -0.32 0.00 0.00 0.00 0.00 46.02 44.82 3ml4 n GLY 109 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 3ml4 s GLU 110 N 0.00 2.36 -0.22 1.61 0.41 -1.26 -4.60 118.70 117.00 3ml4 s GLU 110 Ca 0.00 -2.76 0.02 0.00 -0.41 0.00 0.00 54.97 51.82 3ml4 s GLU 110 Cb 0.00 -3.53 0.04 0.00 -1.78 0.00 0.00 34.13 28.86 3ml4 s GLU 110 CO 0.00 -1.17 -0.15 0.54 -0.49 0.00 0.00 175.26 173.99 3ml4 s VAL 111 N -0.48 2.15 0.12 2.63 0.11 -1.24 -0.80 120.40 122.88 3ml4 s VAL 111 Ca 0.19 -1.31 0.09 0.00 -2.93 0.00 0.00 61.98 58.01 3ml4 s VAL 111 Cb -0.20 -2.10 -0.04 0.00 -1.53 0.00 0.00 36.38 32.52 3ml4 s VAL 111 CO -0.04 0.23 -0.22 -1.00 -3.33 0.00 0.00 175.10 170.74 3ml4 s HIS 112 N 1.19 1.89 -0.04 1.54 3.76 0.29 -4.94 115.29 118.98 3ml4 s HIS 112 Ca -0.03 -0.42 0.04 0.00 -0.15 0.00 0.00 55.06 54.50 3ml4 s HIS 112 Cb -0.17 -1.02 -0.00 0.00 1.11 0.00 0.00 32.58 32.51 3ml4 s HIS 112 CO -0.08 0.25 -0.14 -0.98 -0.85 0.00 0.00 174.74 172.93 3ml4 s ARG 113 N -2.08 1.49 -0.09 1.40 1.70 -1.26 -0.84 118.95 119.28 3ml4 s ARG 113 Ca 0.09 -0.51 0.00 0.00 -0.47 0.00 0.00 55.73 54.85 3ml4 s ARG 113 Cb -0.09 -1.33 0.02 0.00 -0.57 0.00 0.00 34.95 32.98 3ml4 s ARG 113 CO 0.05 0.20 -0.06 -0.06 -1.08 0.00 0.00 175.30 174.35 3ml4 s PHE 114 N 0.08 1.19 -0.25 5.89 0.08 -0.59 -5.00 117.98 119.38 3ml4 s PHE 114 Ca -0.03 -0.50 -0.28 0.00 0.12 0.00 0.00 56.93 56.23 3ml4 s PHE 114 Cb -0.10 -1.02 0.01 0.00 -0.57 0.00 0.00 43.02 41.33 3ml4 s PHE 114 CO 0.01 -0.38 1.01 -1.01 -0.10 0.00 0.00 175.22 174.75 3ml4 s HIS 115 N 1.46 3.30 0.32 0.36 3.76 -1.26 -0.94 115.29 122.29 3ml4 s HIS 115 Ca -0.01 1.36 0.03 0.00 -0.15 0.00 0.00 55.06 56.29 3ml4 s HIS 115 Cb -0.13 -3.30 -0.04 0.00 1.11 0.00 0.00 32.58 30.21 3ml4 s HIS 115 CO -0.04 -0.51 0.11 0.14 -0.85 0.00 0.00 174.74 173.58 3ml4 s VAL 116 N 3.21 0.69 -0.22 -0.90 -7.23 -0.03 -4.91 120.40 111.01 3ml4 s VAL 116 Ca 0.43 -2.00 0.01 0.00 -1.81 0.00 0.00 61.98 58.61 3ml4 s VAL 116 Cb -0.15 -2.58 0.03 0.00 0.56 0.00 0.00 36.38 34.25 3ml4 s VAL 116 CO 0.08 0.00 -0.15 -0.89 -0.31 0.00 0.00 175.10 173.83 3ml4 s THR 117 N -3.46 2.23 -0.26 5.32 2.01 -0.78 -1.27 115.64 119.43 3ml4 s THR 117 Ca 0.34 -1.17 -0.29 0.00 0.31 0.00 0.00 61.69 60.87 3ml4 s THR 117 Cb 0.06 -2.09 -0.02 0.00 0.01 0.00 0.00 72.50 70.46 3ml4 s THR 117 CO 0.15 0.30 1.55 -0.69 -0.69 0.00 0.00 174.62 175.25 3ml4 s VAL 118 N 1.24 3.78 0.39 3.82 1.01 0.40 -0.76 120.40 130.28 3ml4 s VAL 118 Ca -0.00 0.87 -0.27 0.00 0.00 0.00 0.00 61.98 62.57 3ml4 s VAL 118 Cb -0.16 -3.84 -0.10 0.00 0.00 0.00 0.00 36.38 32.28 3ml4 s VAL 118 CO -0.09 -0.38 1.44 0.00 0.00 0.00 0.00 175.10 176.06 3ml4 s ALA 119 N 5.21 3.46 0.52 5.51 0.00 -0.79 -0.41 121.76 135.25 3ml4 s ALA 119 Ca 0.68 1.49 -0.21 0.00 0.00 0.00 0.00 51.96 53.92 3ml4 s ALA 119 Cb -0.22 -3.58 -0.06 0.00 0.00 0.00 0.00 23.12 19.26 3ml4 s ALA 119 CO 0.29 -1.03 1.20 -1.25 0.00 0.00 0.00 175.76 174.97 3ml4 s PRO 120 N -2.17 3.39 0.00 0.00 0.04 -1.26 -4.57 135.00 130.44 3ml4 s PRO 120 Ca 0.55 1.84 0.00 0.00 0.04 0.00 0.00 61.00 63.43 3ml4 s PRO 120 Cb -0.44 -2.20 0.00 0.00 0.04 0.00 0.00 34.50 31.90 3ml4 s PRO 120 CO 0.59 -0.87 0.00 0.41 0.04 0.00 0.00 177.00 177.17 3ml4 n GLY 121 N 0.46 -0.49 2.75 0.56 0.00 -1.26 -5.03 105.19 102.18 3ml4 n GLY 121 Ca 0.10 0.00 -0.17 0.00 0.00 0.00 0.00 46.02 45.95 3ml4 n GLY 121 CO 0.00 0.00 0.00 -1.30 0.00 0.00 0.00 173.32 172.02 3ml4 n THR 122 N 0.00 0.00 0.30 2.61 -2.24 -1.26 -5.02 114.28 108.67 3ml4 n THR 122 Ca 0.00 -2.06 0.18 0.00 -2.27 0.00 0.00 64.05 59.90 3ml4 n THR 122 Cb 0.00 0.98 0.95 0.00 -2.10 0.00 0.00 70.33 70.16 3ml4 n THR 122 CO 0.00 0.00 0.00 0.11 -0.57 0.00 0.00 175.07 174.61 3ml4 h LYS 123 N 0.00 0.00 -6.60 -0.78 6.56 -1.94 -3.43 116.57 110.38 3ml4 h LYS 123 Ca -0.21 0.00 -0.52 0.00 -1.06 0.00 0.00 60.65 58.86 3ml4 h LYS 123 Cb 1.02 0.00 -0.01 0.00 -0.57 0.00 0.00 32.23 32.67 3ml4 h LYS 123 CO 0.31 0.03 0.43 -0.51 -2.06 0.00 0.00 179.45 177.65 3ml4 s LEU 124 N -6.56 4.48 0.33 2.94 1.43 -1.26 -5.01 118.68 115.04 3ml4 s LEU 124 Ca -0.03 1.95 -0.29 0.00 -1.03 0.00 0.00 54.13 54.73 3ml4 s LEU 124 Cb 0.12 -3.59 -0.10 0.00 0.03 0.00 0.00 46.19 42.64 3ml4 s LEU 124 CO 0.50 -0.17 1.36 -0.70 0.23 0.00 0.00 176.35 177.57 3ml4 s GLU 125 N -0.09 4.29 0.58 1.70 2.12 -1.26 -4.76 118.70 121.28 3ml4 s GLU 125 Ca 0.49 2.31 -0.13 0.00 0.36 0.00 0.00 54.97 58.00 3ml4 s GLU 125 Cb -0.27 -3.05 -0.05 0.00 0.26 0.00 0.00 34.13 31.02 3ml4 s GLU 125 CO 0.32 -0.29 1.01 -1.54 -0.54 0.00 0.00 175.26 174.23 3ml4 s SER 126 N -0.32 6.36 0.00 -1.70 1.04 -1.26 -4.85 113.70 112.97 3ml4 s SER 126 Ca 0.51 1.48 0.00 0.00 0.48 0.00 0.00 55.95 58.41 3ml4 s SER 126 Cb -0.41 -2.48 0.00 0.00 0.10 0.00 0.00 66.02 63.22 3ml4 s SER 126 CO 0.54 -0.77 0.00 0.61 0.98 0.00 0.00 173.24 174.60 3ml4 n GLY 127 N -2.32 -0.08 3.70 7.32 0.00 0.45 -4.89 105.19 109.37 3ml4 n GLY 127 Ca 0.06 -2.28 -0.43 0.00 0.00 0.00 0.00 46.02 43.37 3ml4 n GLY 127 CO 0.00 0.00 0.00 -1.05 0.00 0.00 0.00 173.32 172.27 3ml4 n PRO 128 N -0.33 2.30 -3.87 1.61 -0.02 -1.26 -0.45 135.00 132.97 3ml4 n PRO 128 Ca 0.00 0.82 -0.07 0.00 -2.02 0.00 0.00 63.50 62.22 3ml4 n PRO 128 Cb 0.00 -2.52 -0.02 0.00 -0.02 0.00 0.00 33.50 30.94 3ml4 n PRO 128 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 3ml4 s ALA 129 N -0.12 -1.10 -0.11 3.55 0.00 -0.40 -4.85 121.76 118.74 3ml4 s ALA 129 Ca 0.66 -0.39 0.02 0.00 0.00 0.00 0.00 51.96 52.25 3ml4 s ALA 129 Cb -0.58 0.86 0.01 0.00 0.00 0.00 0.00 23.12 23.41 3ml4 s ALA 129 CO 0.50 -1.02 -0.18 -0.08 0.00 0.00 0.00 175.76 174.98 3ml4 s THR 130 N -3.82 1.69 -0.24 0.00 -1.32 -0.56 -0.85 115.64 110.54 3ml4 s THR 130 Ca 0.12 -0.77 -0.27 0.00 -1.21 0.00 0.00 61.69 59.57 3ml4 s THR 130 Cb -0.05 -1.52 0.00 0.00 -1.51 0.00 0.00 72.50 69.42 3ml4 s THR 130 CO 0.08 0.48 0.95 -0.22 -2.21 0.00 0.00 174.62 173.69 3ml4 s LEU 131 N 0.84 4.09 -0.19 9.08 2.96 -0.12 -1.37 118.68 133.97 3ml4 s LEU 131 Ca -0.09 1.22 -0.05 0.00 -0.22 0.00 0.00 54.13 55.00 3ml4 s LEU 131 Cb -0.15 -3.38 -0.02 0.00 0.50 0.00 0.00 46.19 43.13 3ml4 s LEU 131 CO -0.00 -0.60 -0.01 -1.00 -1.32 0.00 0.00 176.35 173.42 3ml4 s HIS 132 N 3.04 3.04 -0.34 5.38 3.76 0.25 -1.54 115.29 128.88 3ml4 s HIS 132 Ca 0.40 -0.43 -0.07 0.00 -0.15 0.00 0.00 55.06 54.81 3ml4 s HIS 132 Cb -0.15 -2.07 0.04 0.00 1.11 0.00 0.00 32.58 31.51 3ml4 s HIS 132 CO 0.07 -0.21 0.11 -1.17 -0.85 0.00 0.00 174.74 172.69 3ml4 s LEU 133 N 0.90 4.32 -0.53 0.89 0.20 -0.02 -0.48 118.68 123.96 3ml4 s LEU 133 Ca 0.01 -1.09 0.00 0.00 0.69 0.00 0.00 54.13 53.74 3ml4 s LEU 133 Cb -0.14 -1.89 0.14 0.00 -0.43 0.00 0.00 46.19 43.87 3ml4 s LEU 133 CO 0.02 -0.32 0.31 0.00 -0.29 0.00 0.00 176.35 176.06 3ml4 n ASN 135 N 3.59 0.00 -0.15 0.00 3.02 0.02 -1.22 115.26 120.51 3ml4 n ASN 135 Ca 0.05 0.00 -0.11 0.00 -0.03 0.00 0.00 54.58 54.49 3ml4 n ASN 135 Cb 0.37 0.00 -0.01 0.00 -0.61 0.00 0.00 39.78 39.53 3ml4 n ASN 135 CO 0.00 0.00 0.00 0.44 -2.62 0.00 0.00 177.26 175.08 3ml4 h ASP 136 N 0.00 0.98 -3.82 6.41 3.32 -1.95 -3.47 116.42 117.89 3ml4 h ASP 136 Ca 0.00 -0.39 -0.68 0.00 0.02 0.00 0.00 57.03 55.98 3ml4 h ASP 136 Cb 0.00 -0.27 -0.20 0.00 0.22 0.00 0.00 39.33 39.08 3ml4 h ASP 136 CO 0.00 1.16 -0.79 0.27 -1.72 0.00 0.00 179.24 178.16 3ml4 s ILE 137 N -4.67 2.95 -0.14 0.35 -4.36 -0.36 -1.18 121.20 113.79 3ml4 s ILE 137 Ca -0.12 -1.26 -0.04 0.00 -0.26 0.00 0.00 60.65 58.97 3ml4 s ILE 137 Cb 0.12 -2.30 -0.03 0.00 1.25 0.00 0.00 42.46 41.50 3ml4 s ILE 137 CO 0.86 0.24 0.02 -0.22 0.24 0.00 0.00 174.94 176.08 3ml4 s LEU 138 N -1.74 3.60 -0.00 0.37 2.96 0.18 -0.77 118.68 123.27 3ml4 s LEU 138 Ca 0.17 0.06 0.01 0.00 -0.22 0.00 0.00 54.13 54.14 3ml4 s LEU 138 Cb -0.11 -1.87 -0.00 0.00 0.50 0.00 0.00 46.19 44.72 3ml4 s LEU 138 CO 0.08 0.25 -0.02 -0.69 -1.32 0.00 0.00 176.35 174.65 3ml4 s VAL 139 N -0.13 0.16 -0.11 1.68 1.01 0.37 -0.13 120.40 123.25 3ml4 s VAL 139 Ca 0.05 -0.09 -0.04 0.00 0.00 0.00 0.00 61.98 61.89 3ml4 s VAL 139 Cb -0.12 -0.14 -0.04 0.00 0.00 0.00 0.00 36.38 36.08 3ml4 s VAL 139 CO 0.02 0.04 0.06 -0.76 0.00 0.00 0.00 175.10 174.46 3ml4 s LEU 140 N -0.06 3.90 0.02 3.92 1.43 -0.53 0.86 118.68 128.22 3ml4 s LEU 140 Ca 0.01 0.25 0.01 0.00 -1.03 0.00 0.00 54.13 53.37 3ml4 s LEU 140 Cb -0.01 -1.92 -0.01 0.00 0.03 0.00 0.00 46.19 44.27 3ml4 s LEU 140 CO -0.00 0.37 -0.03 0.00 0.23 0.00 0.00 176.35 176.91 3ml4 s ALA 141 N -0.79 0.22 0.21 4.21 0.00 -0.47 -3.45 121.76 121.70 3ml4 s ALA 141 Ca 0.13 -0.41 0.06 0.00 0.00 0.00 0.00 51.96 51.74 3ml4 s ALA 141 Cb -0.12 0.05 -0.05 0.00 0.00 0.00 0.00 23.12 23.00 3ml4 s ALA 141 CO 0.03 -0.05 -0.09 1.03 0.00 0.00 0.00 175.76 176.68 3ml4 s ARG 142 N -0.89 1.32 0.09 0.00 0.52 -0.96 -1.50 118.95 117.53 3ml4 s ARG 142 Ca -0.08 -1.62 0.00 0.00 -0.52 0.00 0.00 55.73 53.51 3ml4 s ARG 142 Cb -0.06 -0.92 0.00 0.00 0.52 0.00 0.00 34.95 34.49 3ml4 s ARG 142 CO -0.00 0.07 0.00 -0.25 0.02 0.00 0.00 175.30 175.14 3ml4 n ASP 143 N -0.39 -1.80 -3.85 0.23 8.00 -1.26 -1.17 116.55 116.30 3ml4 n ASP 143 Ca -0.07 0.17 -0.27 0.00 0.71 0.00 0.00 54.79 55.33 3ml4 n ASP 143 Cb 0.62 -0.95 -0.17 0.00 -0.02 0.00 0.00 41.12 40.60 3ml4 n ASP 143 CO 0.00 0.00 0.00 -0.63 -0.39 0.00 0.00 177.20 176.18 3ml4 s ILE 144 N -1.80 0.91 0.74 0.53 1.01 -1.26 -2.66 121.20 118.66 3ml4 s ILE 144 Ca 0.00 -0.46 -0.14 0.00 0.00 0.00 0.00 60.65 60.05 3ml4 s ILE 144 Cb 0.00 -1.10 0.04 0.00 0.01 0.00 0.00 42.46 41.41 3ml4 s ILE 144 CO 0.00 0.14 1.18 -2.84 0.00 0.00 0.00 174.94 173.42 3ml4 s PRO 145 N 1.72 2.16 0.35 2.79 0.02 -1.26 -5.09 135.00 135.69 3ml4 s PRO 145 Ca 0.02 1.65 -0.29 0.00 0.02 0.00 0.00 61.00 62.41 3ml4 s PRO 145 Cb -0.15 -1.85 -0.11 0.00 0.02 0.00 0.00 34.50 32.42 3ml4 s PRO 145 CO -0.07 -1.80 1.48 -2.14 -0.33 0.00 0.00 177.00 174.14 3ml4 s PRO 146 N -4.04 4.15 -0.03 5.54 0.02 -1.09 -4.94 135.00 134.61 3ml4 s PRO 146 Ca 0.72 2.52 0.03 0.00 0.02 0.00 0.00 61.00 64.29 3ml4 s PRO 146 Cb -0.27 -3.00 -0.00 0.00 0.02 0.00 0.00 34.50 31.26 3ml4 s PRO 146 CO 0.46 -0.50 -0.12 0.95 -0.33 0.00 0.00 177.00 177.46 3ml4 s THR 147 N -0.88 1.01 1.00 0.99 -4.23 -0.32 -4.68 115.64 108.54 3ml4 s THR 147 Ca 0.54 -0.50 -0.12 0.00 -1.18 0.00 0.00 61.69 60.43 3ml4 s THR 147 Cb -0.46 -0.88 0.19 0.00 1.34 0.00 0.00 72.50 72.69 3ml4 s THR 147 CO 0.58 0.30 1.09 -0.69 -0.54 0.00 0.00 174.62 175.37 3ml4 s VAL 148 N 0.04 2.10 0.52 2.29 1.01 -1.26 -2.26 120.40 122.83 3ml4 s VAL 148 Ca -0.01 0.03 -0.22 0.00 0.00 0.00 0.00 61.98 61.78 3ml4 s VAL 148 Cb -0.09 -2.52 -0.07 0.00 0.00 0.00 0.00 36.38 33.71 3ml4 s VAL 148 CO 0.01 -0.04 1.20 0.61 0.00 0.00 0.00 175.10 176.87 3ml4 n GLY 150 N -1.08 0.33 3.02 4.51 0.00 -1.22 -4.98 105.19 105.77 3ml4 n GLY 150 Ca 0.05 0.04 -0.12 0.00 0.00 0.00 0.00 46.02 45.98 3ml4 n GLY 150 CO 0.00 0.00 0.00 -0.86 0.00 0.00 0.00 173.32 172.46 3ml4 s GLN 151 N -2.59 0.17 -0.03 1.61 -2.07 -1.26 -1.45 119.66 114.04 3ml4 s GLN 151 Ca 0.69 0.22 -0.02 0.00 -1.82 0.00 0.00 55.36 54.43 3ml4 s GLN 151 Cb -0.45 0.07 0.01 0.00 -1.09 0.00 0.00 33.01 31.55 3ml4 s GLN 151 CO 0.52 -0.03 0.07 -1.58 -1.32 0.00 0.00 175.29 172.95 3ml4 s TRP 152 N 0.14 -0.08 0.07 9.60 0.51 0.81 -4.94 118.94 125.06 3ml4 s TRP 152 Ca -0.00 0.19 -0.30 0.00 -2.12 0.00 0.00 56.10 53.87 3ml4 s TRP 152 Cb -0.02 0.02 -0.05 0.00 -0.81 0.00 0.00 33.47 32.61 3ml4 s TRP 152 CO -0.00 -0.04 0.99 0.15 -0.51 0.00 0.00 176.95 177.54 3ml4 s LYS 153 N 0.09 4.63 0.60 4.98 1.02 -1.26 0.49 119.74 130.28 3ml4 s LYS 153 Ca -0.00 1.48 0.38 0.00 0.02 0.00 0.00 55.97 57.85 3ml4 s LYS 153 Cb -0.01 -3.40 1.84 0.00 -0.52 0.00 0.00 37.83 35.74 3ml4 s LYS 153 CO -0.00 0.08 2.15 -0.07 -0.92 0.00 0.00 175.35 176.59 3ml4 h LEU 154 N 6.04 0.00 -1.36 3.17 4.07 -1.50 -0.53 115.31 125.21 3ml4 h LEU 154 Ca -0.42 0.00 -0.05 0.00 0.08 0.00 0.00 57.88 57.49 3ml4 h LEU 154 Cb 1.21 0.00 -0.01 0.00 1.08 0.00 0.00 40.66 42.95 3ml4 h LEU 154 CO 0.74 0.00 -0.22 0.77 -1.08 0.00 0.00 178.44 178.64 3ml4 h SER 155 N 0.00 0.00 -0.01 -0.43 4.64 -1.93 -3.14 113.55 112.68 3ml4 h SER 155 Ca 0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 3ml4 h SER 155 Cb 0.28 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.37 3ml4 h SER 155 CO 0.00 0.22 0.00 0.47 -0.87 0.00 0.00 176.83 176.65 3ml4 n ASP 156 N -3.53 0.30 -4.78 4.97 8.00 -0.21 -4.88 116.55 116.42 3ml4 n ASP 156 Ca -0.01 -1.13 -0.38 0.00 0.71 0.00 0.00 54.79 53.98 3ml4 n ASP 156 Cb 0.38 -0.00 -0.06 0.00 -0.02 0.00 0.00 41.12 41.42 3ml4 n ASP 156 CO 0.00 0.00 0.00 -0.76 -0.39 0.00 0.00 177.20 176.05 3ml4 s LEU 157 N -1.96 4.37 -0.12 0.64 1.02 -1.19 -2.48 118.68 118.96 3ml4 s LEU 157 Ca 0.44 0.88 -0.22 0.00 0.02 0.00 0.00 54.13 55.25 3ml4 s LEU 157 Cb 0.21 -2.63 -0.26 0.00 0.02 0.00 0.00 46.19 43.52 3ml4 s LEU 157 CO 0.35 0.17 0.63 0.03 0.02 0.00 0.00 176.35 177.55 3ml4 h ARG 158 N 5.72 0.14 -3.55 1.70 3.08 -1.21 -3.48 114.38 116.78 3ml4 h ARG 158 Ca -0.46 -0.24 -0.15 0.00 0.07 0.00 0.00 59.98 59.20 3ml4 h ARG 158 Cb 1.20 0.09 -0.21 0.00 0.08 0.00 0.00 29.97 31.13 3ml4 h ARG 158 CO 0.69 1.12 -0.51 1.03 -1.07 0.00 0.00 179.97 181.23 3ml4 s ARG 159 N -2.37 0.47 0.10 0.04 0.52 -1.22 -5.01 118.95 111.48 3ml4 s ARG 159 Ca -0.20 -0.41 -0.25 0.00 -0.52 0.00 0.00 55.73 54.36 3ml4 s ARG 159 Cb 0.02 0.19 0.08 0.00 0.52 0.00 0.00 34.95 35.76 3ml4 s ARG 159 CO 0.73 -0.11 0.68 1.52 0.02 0.00 0.00 175.30 178.14 3ml4 s TYR 160 N -1.37 -0.49 0.00 -0.53 -0.85 -1.26 -0.52 117.35 112.33 3ml4 s TYR 160 Ca -0.15 0.35 0.00 0.00 -0.52 0.00 0.00 57.07 56.75 3ml4 s TYR 160 Cb -0.08 0.54 0.00 0.00 0.38 0.00 0.00 41.96 42.81 3ml4 s TYR 160 CO 0.01 -0.75 0.00 0.41 -1.52 0.00 0.00 175.55 173.70 3ml4 n GLY 161 N -0.26 2.12 3.74 5.49 0.00 0.59 -4.96 105.19 111.92 3ml4 n GLY 161 Ca -0.15 -0.85 -0.35 0.00 0.00 0.00 0.00 46.02 44.67 3ml4 n GLY 161 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3ml4 s ALA 162 N -2.00 2.38 -0.02 4.61 0.00 -1.26 -1.61 121.76 123.86 3ml4 s ALA 162 Ca 0.00 0.93 -0.27 0.00 0.00 0.00 0.00 51.96 52.62 3ml4 s ALA 162 Cb 0.00 -3.45 0.06 0.00 0.00 0.00 0.00 23.12 19.73 3ml4 s ALA 162 CO 0.00 -1.46 0.59 0.54 0.00 0.00 0.00 175.76 175.44 3ml4 s VAL 163 N -1.80 0.01 -0.25 0.00 0.11 -0.95 -4.86 120.40 112.66 3ml4 s VAL 163 Ca 0.76 -0.11 -0.37 0.00 -2.93 0.00 0.00 61.98 59.32 3ml4 s VAL 163 Cb -0.29 -0.93 -0.14 0.00 -1.53 0.00 0.00 36.38 33.49 3ml4 s VAL 163 CO 0.39 -0.06 1.90 -2.65 -3.33 0.00 0.00 175.10 171.35 3ml4 n PRO 164 N 0.87 1.38 -4.37 1.54 -0.02 -1.26 -1.06 135.00 132.07 3ml4 n PRO 164 Ca -0.19 0.48 -0.35 0.00 -2.02 0.00 0.00 63.50 61.41 3ml4 n PRO 164 Cb 0.57 -2.33 -0.08 0.00 -0.02 0.00 0.00 33.50 31.64 3ml4 n PRO 164 CO 0.00 0.00 0.00 -1.71 1.98 0.00 0.00 175.50 175.77 3ml4 n ASN 165 N 6.92 -0.42 -1.60 2.55 5.15 -1.26 -4.90 115.26 121.69 3ml4 n ASN 165 Ca 0.30 -1.23 0.00 0.00 -0.60 0.00 0.00 54.58 53.05 3ml4 n ASN 165 Cb 0.19 -1.77 0.00 0.00 -0.53 0.00 0.00 39.78 37.67 3ml4 n ASN 165 CO 0.00 0.00 0.00 0.61 1.40 0.00 0.00 177.26 179.27 3ml4 n GLY 166 N -1.91 0.66 2.87 8.20 0.00 -0.23 -3.00 105.19 111.77 3ml4 n GLY 166 Ca -0.14 -0.90 -0.14 0.00 0.00 0.00 0.00 46.02 44.85 3ml4 n GLY 166 CO 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 173.32 173.20 3ml4 s PHE 167 N -3.27 -0.06 -0.08 1.61 5.36 0.16 -2.24 117.98 119.47 3ml4 s PHE 167 Ca 0.06 0.24 0.02 0.00 -0.96 0.00 0.00 56.93 56.29 3ml4 s PHE 167 Cb -0.00 -0.11 -0.02 0.00 -0.34 0.00 0.00 43.02 42.54 3ml4 s PHE 167 CO 0.00 -0.09 -0.13 0.42 -1.46 0.00 0.00 175.22 173.96 3ml4 s ILE 168 N 0.78 3.13 -0.00 3.12 1.01 -0.63 -0.85 121.20 127.76 3ml4 s ILE 168 Ca -0.06 -0.67 -0.03 0.00 0.00 0.00 0.00 60.65 59.89 3ml4 s ILE 168 Cb -0.09 -2.27 -0.01 0.00 0.01 0.00 0.00 42.46 40.11 3ml4 s ILE 168 CO -0.03 0.57 0.05 0.72 0.00 0.00 0.00 174.94 176.24 3ml4 s PHE 169 N -0.34 0.09 -0.07 3.97 -0.71 -0.96 -0.30 117.98 119.66 3ml4 s PHE 169 Ca 0.03 -0.18 0.02 0.00 -1.04 0.00 0.00 56.93 55.77 3ml4 s PHE 169 Cb -0.13 -0.08 0.01 0.00 -1.21 0.00 0.00 43.02 41.62 3ml4 s PHE 169 CO 0.02 -0.16 -0.12 -1.83 -1.34 0.00 0.00 175.22 171.79 3ml4 s GLU 170 N -0.91 1.75 0.06 1.99 -1.05 0.32 -0.98 118.70 119.87 3ml4 s GLU 170 Ca -0.10 -0.42 -0.10 0.00 -0.15 0.00 0.00 54.97 54.20 3ml4 s GLU 170 Cb -0.06 -1.46 -0.06 0.00 -0.44 0.00 0.00 34.13 32.12 3ml4 s GLU 170 CO 0.00 0.01 0.38 0.20 0.95 0.00 0.00 175.26 176.80 3ml4 s GLY 171 N 0.72 2.34 0.00 -3.83 0.00 -0.83 -0.63 107.32 105.09 3ml4 s GLY 171 Ca -0.13 -0.39 0.00 0.00 0.00 0.00 0.00 44.72 44.20 3ml4 s GLY 171 CO 0.03 -0.15 0.00 0.61 0.00 0.00 0.00 173.10 173.59 3ml4 n GLY 172 N 1.06 1.15 0.38 0.20 0.00 -1.04 -1.17 105.19 105.77 3ml4 n GLY 172 Ca -0.09 -1.93 -0.03 0.00 0.00 0.00 0.00 46.02 43.96 3ml4 n GLY 172 CO 0.00 0.00 0.00 -0.84 0.00 0.00 0.00 173.32 172.48 3ml4 h THR 173 N -0.04 0.05 -1.08 2.61 2.02 -1.97 -2.22 112.91 112.28 3ml4 h THR 173 Ca 0.00 0.00 0.30 0.00 0.77 0.00 0.00 66.41 67.48 3ml4 h THR 173 Cb 0.00 0.05 -0.07 0.00 -1.74 0.00 0.00 68.15 66.39 3ml4 h THR 173 CO 0.00 0.00 0.73 0.03 0.37 0.00 0.00 175.52 176.65 3ml4 h ARG 174 N -0.06 0.20 -6.59 6.66 3.08 -1.94 -3.38 114.38 112.36 3ml4 h ARG 174 Ca 0.29 -0.01 -0.53 0.00 0.07 0.00 0.00 59.98 59.80 3ml4 h ARG 174 Cb 0.57 -0.05 0.02 0.00 0.08 0.00 0.00 29.97 30.59 3ml4 h ARG 174 CO -0.88 0.13 0.62 0.00 -1.07 0.00 0.00 179.97 178.77 3ml4 n GLY 176 N 2.82 0.04 0.07 0.00 0.00 -1.26 -4.01 105.19 102.85 3ml4 n GLY 176 Ca 0.08 0.00 0.11 0.00 0.00 0.00 0.00 46.02 46.20 3ml4 n GLY 176 CO 0.00 0.00 0.00 -1.72 0.00 0.00 0.00 173.32 171.60 3ml4 n TYR 177 N 0.00 0.47 -0.44 1.61 4.01 -1.26 -3.38 117.16 118.17 3ml4 n TYR 177 Ca 0.00 0.18 0.05 0.00 -0.16 0.00 0.00 57.90 57.97 3ml4 n TYR 177 Cb 0.00 -0.78 0.31 0.00 -0.31 0.00 0.00 39.34 38.55 3ml4 n TYR 177 CO 0.00 0.00 0.00 0.91 -0.46 0.00 0.00 176.86 177.31 3ml4 n TRP 178 N -1.92 1.60 -1.65 -0.72 7.02 -1.26 -4.92 117.44 115.58 3ml4 n TRP 178 Ca 0.03 -0.56 -0.30 0.00 -1.02 0.00 0.00 57.50 55.65 3ml4 n TRP 178 Cb 0.24 -0.42 0.07 0.00 -2.42 0.00 0.00 31.31 28.78 3ml4 n TRP 178 CO 0.00 0.00 0.00 0.00 -2.02 0.00 0.00 177.69 175.67 3ml4 s ALA 179 N -2.34 2.50 0.00 6.99 0.00 -1.22 -4.60 121.76 123.09 3ml4 s ALA 179 Ca 0.42 -0.19 0.00 0.00 0.00 0.00 0.00 51.96 52.18 3ml4 s ALA 179 Cb 0.32 -3.10 0.00 0.00 0.00 0.00 0.00 23.12 20.34 3ml4 s ALA 179 CO 0.12 -1.47 0.00 0.41 0.00 0.00 0.00 175.76 174.82 3ml4 n GLY 180 N -2.33 -1.48 3.75 0.00 0.00 -0.32 -4.89 105.19 99.93 3ml4 n GLY 180 Ca 0.07 -2.22 -0.35 0.00 0.00 0.00 0.00 46.02 43.52 3ml4 n GLY 180 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 3ml4 s VAL 181 N -0.77 5.41 -0.10 1.61 1.01 -1.26 -1.97 120.40 124.33 3ml4 s VAL 181 Ca 0.00 0.24 0.03 0.00 0.00 0.00 0.00 61.98 62.25 3ml4 s VAL 181 Cb 0.00 -3.48 0.01 0.00 0.00 0.00 0.00 36.38 32.90 3ml4 s VAL 181 CO 0.00 0.46 -0.19 -0.36 0.00 0.00 0.00 175.10 175.00 3ml4 s PHE 182 N 0.19 2.18 -0.18 5.22 0.40 -0.15 -4.90 117.98 120.75 3ml4 s PHE 182 Ca 0.10 -0.92 -0.05 0.00 -0.60 0.00 0.00 56.93 55.46 3ml4 s PHE 182 Cb -0.11 -1.50 -0.03 0.00 0.51 0.00 0.00 43.02 41.88 3ml4 s PHE 182 CO -0.00 -0.41 -0.01 0.12 0.70 0.00 0.00 175.22 175.61 3ml4 s PHE 183 N 0.58 3.06 -0.13 0.36 5.36 -1.26 -2.28 117.98 123.66 3ml4 s PHE 183 Ca -0.15 -0.33 0.02 0.00 -0.96 0.00 0.00 56.93 55.52 3ml4 s PHE 183 Cb -0.17 -2.03 0.00 0.00 -0.34 0.00 0.00 43.02 40.49 3ml4 s PHE 183 CO 0.05 -0.10 -0.20 -0.51 -1.46 0.00 0.00 175.22 172.99 3ml4 s LEU 184 N 0.64 2.24 -0.04 6.12 1.43 -0.03 -1.88 118.68 127.15 3ml4 s LEU 184 Ca -0.01 -0.54 -0.24 0.00 -1.03 0.00 0.00 54.13 52.31 3ml4 s LEU 184 Cb -0.14 -1.48 -0.04 0.00 0.03 0.00 0.00 46.19 44.56 3ml4 s LEU 184 CO 0.02 0.11 0.74 -0.44 0.23 0.00 0.00 176.35 177.00 3ml4 s SER 185 N 0.67 7.06 -0.13 2.29 0.01 0.06 0.39 113.70 124.05 3ml4 s SER 185 Ca -0.10 1.28 -0.31 0.00 1.31 0.00 0.00 55.95 58.13 3ml4 s SER 185 Cb -0.16 -2.44 0.13 0.00 0.21 0.00 0.00 66.02 63.76 3ml4 s SER 185 CO 0.02 -0.11 1.05 -0.55 0.41 0.00 0.00 173.24 174.06 3ml4 s SER 186 N 0.67 -0.27 0.00 2.44 0.15 -1.16 -1.87 113.70 113.66 3ml4 s SER 186 Ca 0.39 0.13 0.19 0.00 0.70 0.00 0.00 55.95 57.36 3ml4 s SER 186 Cb -0.18 0.26 0.91 0.00 -1.71 0.00 0.00 66.02 65.29 3ml4 s SER 186 CO 0.20 -0.37 1.61 0.00 1.20 0.00 0.00 173.24 175.88 3ml4 n ALA 187 N 0.17 2.56 -0.72 5.45 0.00 -1.26 -2.87 120.51 123.83 3ml4 n ALA 187 Ca -0.06 -0.31 0.07 0.00 0.00 0.00 0.00 53.44 53.14 3ml4 n ALA 187 Cb 0.59 -1.19 0.14 0.00 0.00 0.00 0.00 19.45 18.99 3ml4 n ALA 187 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.50 177.89 3ml4 n GLU 188 N -0.25 2.18 -0.31 0.00 1.02 -1.26 -4.77 120.64 117.25 3ml4 n GLU 188 Ca 0.15 -2.34 0.15 0.00 -0.02 0.00 0.00 57.16 55.09 3ml4 n GLU 188 Cb 0.19 -1.44 0.33 0.00 -0.02 0.00 0.00 31.44 30.50 3ml4 n GLU 188 CO 0.00 0.00 0.00 0.78 1.18 0.00 0.00 177.13 179.09 3ml4 h GLY 189 N 0.59 1.56 1.50 0.62 0.00 -1.75 0.96 103.07 106.55 3ml4 h GLY 189 Ca 0.00 -0.14 -0.12 0.00 0.00 0.00 0.00 47.33 47.07 3ml4 h GLY 189 CO 0.05 -0.33 -0.35 0.83 0.00 0.00 0.00 176.54 176.74 3ml4 h GLU 190 N 0.34 0.56 -0.84 4.80 4.39 -1.86 -1.17 114.58 120.80 3ml4 h GLU 190 Ca 0.58 -0.26 0.00 0.00 0.34 0.00 0.00 59.36 60.02 3ml4 h GLU 190 Cb 1.16 -0.01 0.00 0.00 -0.10 0.00 0.00 28.75 29.81 3ml4 h GLU 190 CO -0.58 0.84 0.00 0.94 -1.16 0.00 0.00 179.01 179.05 3ml4 n GLN 191 N -4.06 0.56 0.00 2.33 7.27 0.33 -2.18 117.38 121.64 3ml4 n GLN 191 Ca -0.01 0.00 0.00 0.00 0.07 0.00 0.00 57.00 57.06 3ml4 n GLN 191 Cb 0.48 -1.26 0.00 0.00 2.41 0.00 0.00 30.24 31.87 3ml4 n GLN 191 CO 0.00 0.00 0.00 0.45 0.07 0.00 0.00 177.06 177.58 3ml4 n SER 193 N 0.38 0.00 -0.11 1.69 2.88 -0.44 -2.53 113.62 115.49 3ml4 n SER 193 Ca 0.00 0.00 0.02 0.00 -1.33 0.00 0.00 58.87 57.56 3ml4 n SER 193 Cb 0.18 0.00 0.31 0.00 -0.75 0.00 0.00 64.21 63.96 3ml4 n SER 193 CO 0.00 0.00 0.00 0.15 -1.23 0.00 0.00 175.04 173.96 3ml4 h PHE 194 N 0.00 0.75 -0.19 0.66 3.57 -1.71 -0.02 116.94 120.00 3ml4 h PHE 194 Ca 0.00 0.01 -0.09 0.00 3.53 0.00 0.00 57.97 61.42 3ml4 h PHE 194 Cb 0.00 -0.25 -0.00 0.00 2.79 0.00 0.00 35.95 38.49 3ml4 h PHE 194 CO 0.00 0.50 -0.22 1.25 -2.23 0.00 0.00 178.31 177.61 3ml4 h LEU 195 N 0.79 0.53 -0.07 0.59 5.85 -1.77 -2.25 115.31 118.99 3ml4 h LEU 195 Ca 0.21 -0.49 0.01 0.00 0.84 0.00 0.00 57.88 58.45 3ml4 h LEU 195 Cb -0.04 -0.15 -0.01 0.00 0.37 0.00 0.00 40.66 40.84 3ml4 h LEU 195 CO -0.04 0.91 0.01 -0.26 -0.34 0.00 0.00 178.44 178.72 3ml4 h PHE 196 N 0.15 0.01 -0.70 1.25 -1.00 -1.81 0.37 116.94 115.22 3ml4 h PHE 196 Ca 0.03 0.00 0.15 0.00 2.81 0.00 0.00 57.97 60.96 3ml4 h PHE 196 Cb 0.77 0.00 -0.11 0.00 3.61 0.00 0.00 35.95 40.22 3ml4 h PHE 196 CO 0.08 0.00 0.06 -0.44 -1.61 0.00 0.00 178.31 176.40 3ml4 h ASP 197 N 0.04 -0.20 -0.19 2.17 3.32 -0.97 -0.59 116.42 119.99 3ml4 h ASP 197 Ca 0.03 0.16 -0.05 0.00 0.02 0.00 0.00 57.03 57.19 3ml4 h ASP 197 Cb 0.03 0.27 -0.01 0.00 0.22 0.00 0.00 39.33 39.84 3ml4 h ASP 197 CO -0.04 -0.11 -0.08 0.00 -1.72 0.00 0.00 179.24 177.29 3ml4 h ILE 199 N 0.09 1.26 0.00 0.00 5.03 -0.16 0.66 117.51 124.40 3ml4 h ILE 199 Ca 0.05 -1.11 0.00 0.00 -0.12 0.00 0.00 64.86 63.67 3ml4 h ILE 199 Cb 0.55 0.94 0.00 0.00 -3.03 0.00 0.00 36.82 35.27 3ml4 h ILE 199 CO 0.03 0.39 0.00 -0.37 -0.68 0.00 0.00 178.15 177.52 3ml4 h VAL 200 N 0.81 0.00 -0.03 1.67 -1.51 -1.23 -2.46 116.25 113.50 3ml4 h VAL 200 Ca 0.15 -0.42 0.00 0.00 -1.23 0.00 0.00 66.70 65.20 3ml4 h VAL 200 Cb 0.54 1.33 0.00 0.00 -2.13 0.00 0.00 31.29 31.03 3ml4 h VAL 200 CO 0.03 0.00 -0.08 0.54 -1.23 0.00 0.00 177.57 176.83 3ml4 n ARG 201 N -2.79 2.02 -0.67 5.19 1.74 -1.03 -4.94 116.66 116.18 3ml4 n ARG 201 Ca 0.01 -1.61 0.00 0.00 -0.77 0.00 0.00 57.85 55.48 3ml4 n ARG 201 Cb 0.28 -1.47 0.00 0.00 -1.02 0.00 0.00 32.46 30.26 3ml4 n ARG 201 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 3ml4 n GLY 202 N 1.34 0.62 3.56 -0.13 0.00 -0.93 -5.05 105.19 104.59 3ml4 n GLY 202 Ca 0.14 -0.40 -0.36 0.00 0.00 0.00 0.00 46.02 45.40 3ml4 n GLY 202 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 3ml4 s ILE 203 N -2.00 4.77 -0.11 -0.61 1.01 0.23 -2.80 121.20 121.68 3ml4 s ILE 203 Ca 0.00 -0.02 -0.23 0.00 0.00 0.00 0.00 60.65 60.40 3ml4 s ILE 203 Cb 0.00 -3.21 -0.03 0.00 0.01 0.00 0.00 42.46 39.23 3ml4 s ILE 203 CO 0.00 0.36 0.70 -0.55 0.00 0.00 0.00 174.94 175.45 3ml4 s SER 204 N 1.20 6.91 0.50 3.58 0.15 0.79 -3.17 113.70 123.66 3ml4 s SER 204 Ca 0.05 1.10 0.15 0.00 0.70 0.00 0.00 55.95 57.95 3ml4 s SER 204 Cb -0.14 -2.40 1.20 0.00 -1.71 0.00 0.00 66.02 62.96 3ml4 s SER 204 CO 0.04 -0.19 2.13 -0.65 1.20 0.00 0.00 173.24 175.77 3ml4 h PRO 205 N 7.00 0.07 0.03 5.44 0.11 -1.93 -0.14 132.00 142.58 3ml4 h PRO 205 Ca -0.37 -0.01 -0.38 0.00 0.11 0.00 0.00 66.00 65.35 3ml4 h PRO 205 Cb 1.17 -0.02 -0.05 0.00 0.11 0.00 0.00 31.00 32.21 3ml4 h PRO 205 CO 0.77 0.06 -2.21 -2.37 -0.21 0.00 0.00 178.00 174.05 3ml4 n THR 206 N -4.52 1.57 0.10 -1.15 5.66 -1.26 -4.60 114.28 110.08 3ml4 n THR 206 Ca -0.02 -0.44 0.11 0.00 -3.05 0.00 0.00 64.05 60.65 3ml4 n THR 206 Cb 0.10 -1.72 -0.01 0.00 -1.55 0.00 0.00 70.33 67.14 3ml4 n THR 206 CO 0.00 0.00 0.00 0.29 -3.05 0.00 0.00 175.07 172.31 3ml4 n LYS 207 N -3.79 0.61 0.00 1.09 5.02 -1.20 -5.08 118.16 114.80 3ml4 n LYS 207 Ca -0.44 0.11 0.00 0.00 -2.02 0.00 0.00 58.31 55.96 3ml4 n LYS 207 Cb 0.92 -1.81 0.00 0.00 -0.02 0.00 0.00 35.03 34.12 3ml4 n LYS 207 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 3ml4 n GLY 208 N 1.19 -0.97 3.77 0.72 0.00 -0.07 -4.93 105.19 104.90 3ml4 n GLY 208 Ca -0.01 -1.70 -0.40 0.00 0.00 0.00 0.00 46.02 43.91 3ml4 n GLY 208 CO 0.00 0.00 0.00 -4.14 0.00 0.00 0.00 173.32 169.18 3ml4 s PRO 209 N 0.00 3.86 0.00 1.61 0.02 -1.26 -0.15 135.00 139.08 3ml4 s PRO 209 Ca 0.00 2.37 0.10 0.00 0.02 0.00 0.00 61.00 63.48 3ml4 s PRO 209 Cb 0.00 -2.75 0.58 0.00 0.02 0.00 0.00 34.50 32.34 3ml4 s PRO 209 CO 0.00 -0.66 1.02 1.19 -0.33 0.00 0.00 177.00 178.22