#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 3.63 0.01 4.31 0.00 -1.26 -5.11 121.76 123.34 3ml4 s ALA 4 Ca 0.00 -0.78 0.03 0.00 0.00 0.00 0.00 51.96 51.22 3ml4 s ALA 4 Cb 0.00 -2.23 -0.01 0.00 0.00 0.00 0.00 23.12 20.88 3ml4 s ALA 4 CO 0.00 -0.03 -0.10 0.00 0.00 0.00 0.00 175.76 175.63 3ml4 s ALA 5 N -2.35 0.84 0.13 0.00 0.00 -1.26 -4.76 121.76 114.36 3ml4 s ALA 5 Ca 0.42 -0.52 -0.02 0.00 0.00 0.00 0.00 51.96 51.83 3ml4 s ALA 5 Cb -0.10 -0.17 -0.11 0.00 0.00 0.00 0.00 23.12 22.74 3ml4 s ALA 5 CO 0.36 0.18 1.29 1.37 0.00 0.00 0.00 175.76 178.96 3ml4 h LEU 6 N 5.58 0.41 -7.48 0.00 8.10 -0.79 -3.47 115.31 117.67 3ml4 h LEU 6 Ca -0.33 -0.36 -0.12 0.00 0.11 0.00 0.00 57.88 57.19 3ml4 h LEU 6 Cb 1.18 -0.13 -0.20 0.00 -0.44 0.00 0.00 40.66 41.07 3ml4 h LEU 6 CO 0.48 1.19 -0.25 0.68 -4.11 0.00 0.00 178.44 176.42 3ml4 s VAL 7 N -3.10 0.05 0.11 0.15 -7.23 -0.98 -5.01 120.40 104.40 3ml4 s VAL 7 Ca -0.04 -0.43 -0.13 0.00 -1.81 0.00 0.00 61.98 59.57 3ml4 s VAL 7 Cb 0.09 -0.63 0.02 0.00 0.56 0.00 0.00 36.38 36.42 3ml4 s VAL 7 CO 0.86 -0.23 0.31 -1.83 -0.31 0.00 0.00 175.10 173.89 3ml4 s GLU 8 N -1.24 0.97 0.00 4.82 -1.05 -1.26 -0.02 118.70 120.93 3ml4 s GLU 8 Ca -0.13 -0.82 0.00 0.00 -0.15 0.00 0.00 54.97 53.87 3ml4 s GLU 8 Cb -0.05 0.41 0.00 0.00 -0.44 0.00 0.00 34.13 34.06 3ml4 s GLU 8 CO 0.04 -0.35 0.00 0.41 0.95 0.00 0.00 175.26 176.31 3ml4 n GLY 9 N -0.15 0.93 3.64 -3.83 0.00 -1.02 -4.99 105.19 99.76 3ml4 n GLY 9 Ca -0.16 -1.30 -0.43 0.00 0.00 0.00 0.00 46.02 44.14 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 -1.93 4.01 0.01 1.61 2.00 -1.26 -1.82 119.66 122.28 3ml4 s GLN 10 Ca 0.00 1.45 0.01 0.00 -2.00 0.00 0.00 55.36 54.82 3ml4 s GLN 10 Cb 0.00 -3.86 -0.01 0.00 0.80 0.00 0.00 33.01 29.94 3ml4 s GLN 10 CO 0.00 -1.00 -0.04 0.08 -0.50 0.00 0.00 175.29 173.84 3ml4 s VAL 11 N 4.17 0.24 0.03 1.34 1.01 -1.12 -4.91 120.40 121.15 3ml4 s VAL 11 Ca 0.58 -0.45 -0.19 0.00 0.00 0.00 0.00 61.98 61.91 3ml4 s VAL 11 Cb -0.20 -0.27 -0.06 0.00 0.00 0.00 0.00 36.38 35.86 3ml4 s VAL 11 CO 0.21 -0.14 0.56 -0.54 0.00 0.00 0.00 175.10 175.19 3ml4 s LYS 12 N -0.63 4.23 0.10 2.72 1.02 0.48 -0.50 119.74 127.17 3ml4 s LYS 12 Ca -0.05 0.70 0.04 0.00 0.02 0.00 0.00 55.97 56.68 3ml4 s LYS 12 Cb -0.05 -3.29 -0.04 0.00 -0.52 0.00 0.00 37.83 33.94 3ml4 s LYS 12 CO -0.00 0.51 -0.10 -0.51 -0.92 0.00 0.00 175.35 174.33 3ml4 s LEU 13 N -0.66 2.41 0.18 3.17 1.43 -0.53 0.24 118.68 124.92 3ml4 s LEU 13 Ca 0.29 -0.82 0.06 0.00 -1.03 0.00 0.00 54.13 52.62 3ml4 s LEU 13 Cb -0.19 -0.31 -0.04 0.00 0.03 0.00 0.00 46.19 45.68 3ml4 s LEU 13 CO 0.17 -0.26 0.13 -0.13 0.23 0.00 0.00 176.35 176.49 3ml4 s ARG 14 N -2.84 2.84 0.00 1.70 0.52 -1.26 -1.31 118.95 118.60 3ml4 s ARG 14 Ca 0.06 -0.94 0.00 0.00 -0.52 0.00 0.00 55.73 54.34 3ml4 s ARG 14 Cb -0.03 -2.59 0.00 0.00 0.52 0.00 0.00 34.95 32.85 3ml4 s ARG 14 CO 0.00 0.46 0.00 0.36 0.02 0.00 0.00 175.30 176.15 3ml4 n LYS 18 N -0.47 0.00 -3.05 3.54 0.00 -1.26 -4.97 118.16 111.95 3ml4 n LYS 18 Ca -0.08 0.00 -0.40 0.00 -0.00 0.00 0.00 58.31 57.83 3ml4 n LYS 18 Cb 0.55 0.00 -0.05 0.00 -0.00 0.00 0.00 35.03 35.53 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 0.00 3.50 -0.25 5.58 0.52 -1.26 -5.05 118.94 121.98 3ml4 s TRP 19 Ca 0.00 1.15 0.01 0.00 0.02 0.00 0.00 56.10 57.28 3ml4 s TRP 19 Cb 0.00 -2.82 0.04 0.00 -1.15 0.00 0.00 33.47 29.54 3ml4 s TRP 19 CO 0.00 -0.02 -0.10 0.15 0.02 0.00 0.00 176.95 176.99 3ml4 s LYS 20 N 1.27 2.53 -0.22 4.98 -0.14 -0.43 -4.90 119.74 122.84 3ml4 s LYS 20 Ca 0.35 -1.16 -0.29 0.00 -1.36 0.00 0.00 55.97 53.51 3ml4 s LYS 20 Cb -0.17 -2.89 -0.01 0.00 -1.68 0.00 0.00 37.83 33.09 3ml4 s LYS 20 CO 0.15 -0.47 1.30 0.45 -0.76 0.00 0.00 175.35 176.01 3ml4 s SER 21 N 1.20 6.81 -0.07 2.83 0.15 -1.26 -1.46 113.70 121.90 3ml4 s SER 21 Ca -0.04 1.49 -0.06 0.00 0.70 0.00 0.00 55.95 58.05 3ml4 s SER 21 Cb -0.18 -2.54 0.02 0.00 -1.71 0.00 0.00 66.02 61.61 3ml4 s SER 21 CO -0.06 -0.91 0.18 -0.13 1.20 0.00 0.00 173.24 173.51 3ml4 s ARG 22 N 3.83 0.20 -0.28 5.44 0.52 0.35 -4.95 118.95 124.05 3ml4 s ARG 22 Ca 0.56 0.27 -0.28 0.00 -0.52 0.00 0.00 55.73 55.76 3ml4 s ARG 22 Cb -0.20 0.07 -0.03 0.00 0.52 0.00 0.00 34.95 35.31 3ml4 s ARG 22 CO 0.19 -0.04 2.02 -0.46 0.02 0.00 0.00 175.30 177.03 3ml4 s TRP 23 N 0.23 1.47 -0.19 -0.53 -0.11 -1.18 -2.81 118.94 115.82 3ml4 s TRP 23 Ca -0.01 0.60 -0.09 0.00 1.22 0.00 0.00 56.10 57.83 3ml4 s TRP 23 Cb -0.02 -4.02 -0.05 0.00 -1.50 0.00 0.00 33.47 27.89 3ml4 s TRP 23 CO -0.01 -3.51 0.10 -1.17 -4.62 0.00 0.00 176.95 167.75 3ml4 s LEU 24 N 7.73 4.06 -0.17 5.86 2.96 -0.76 -1.67 118.68 136.69 3ml4 s LEU 24 Ca 0.91 0.19 -0.04 0.00 -0.22 0.00 0.00 54.13 54.97 3ml4 s LEU 24 Cb -0.28 -2.04 -0.02 0.00 0.50 0.00 0.00 46.19 44.36 3ml4 s LEU 24 CO 0.34 0.20 -0.04 -0.69 -1.32 0.00 0.00 176.35 174.84 3ml4 s VAL 25 N 0.24 3.68 -0.09 1.68 1.01 -0.50 -2.44 120.40 123.98 3ml4 s VAL 25 Ca 0.07 -0.42 0.03 0.00 0.00 0.00 0.00 61.98 61.66 3ml4 s VAL 25 Cb -0.12 -2.63 -0.01 0.00 0.00 0.00 0.00 36.38 33.63 3ml4 s VAL 25 CO -0.01 0.47 -0.21 -0.76 0.00 0.00 0.00 175.10 174.60 3ml4 s LEU 26 N 0.73 2.31 0.15 3.92 1.43 0.97 -0.73 118.68 127.46 3ml4 s LEU 26 Ca -0.02 -0.45 -0.15 0.00 -1.03 0.00 0.00 54.13 52.47 3ml4 s LEU 26 Cb -0.15 -1.47 0.02 0.00 0.03 0.00 0.00 46.19 44.63 3ml4 s LEU 26 CO 0.02 0.20 0.41 0.00 0.23 0.00 0.00 176.35 177.21 3ml4 s ARG 27 N 0.12 1.17 0.13 1.70 1.70 -1.06 0.02 118.95 122.73 3ml4 s ARG 27 Ca -0.10 -0.84 -0.27 0.00 -0.47 0.00 0.00 55.73 54.05 3ml4 s ARG 27 Cb -0.16 0.46 -0.07 0.00 -0.57 0.00 0.00 34.95 34.62 3ml4 s ARG 27 CO 0.06 -0.46 0.84 0.15 -1.08 0.00 0.00 175.30 174.81 3ml4 s LYS 28 N -3.85 4.62 0.19 3.89 1.02 -1.26 0.04 119.74 124.38 3ml4 s LYS 28 Ca 0.07 1.25 0.09 0.00 0.02 0.00 0.00 55.97 57.40 3ml4 s LYS 28 Cb 0.01 -3.32 0.02 0.00 -0.52 0.00 0.00 37.83 34.02 3ml4 s LYS 28 CO -0.07 0.40 1.41 -1.35 -0.92 0.00 0.00 175.35 174.82 3ml4 h PRO 29 N 4.96 0.00 -5.42 -1.68 0.11 -1.93 -3.45 132.00 124.58 3ml4 h PRO 29 Ca -0.45 0.00 -0.53 0.00 0.11 0.00 0.00 66.00 65.13 3ml4 h PRO 29 Cb 1.21 0.00 -0.30 0.00 0.11 0.00 0.00 31.00 32.02 3ml4 h PRO 29 CO 0.69 0.83 -0.83 0.45 -0.21 0.00 0.00 178.00 178.93 3ml4 s SER 30 N -6.72 1.95 0.63 -2.05 0.15 -1.26 -5.04 113.70 101.36 3ml4 s SER 30 Ca 0.00 -0.31 0.34 0.00 0.70 0.00 0.00 55.95 56.69 3ml4 s SER 30 Cb 0.11 -0.33 1.90 0.00 -1.71 0.00 0.00 66.02 65.98 3ml4 s SER 30 CO 0.79 0.18 2.16 1.55 1.20 0.00 0.00 173.24 179.13 3ml4 h PRO 31 N 5.92 0.00 -2.07 5.44 0.13 -2.01 -3.19 132.00 136.22 3ml4 h PRO 31 Ca -0.35 0.00 -0.53 0.00 -0.87 0.00 0.00 66.00 64.25 3ml4 h PRO 31 Cb 1.16 0.00 -0.35 0.00 0.13 0.00 0.00 31.00 31.94 3ml4 h PRO 31 CO 0.48 0.00 -0.94 0.28 -0.23 0.00 0.00 178.00 177.59 3ml4 n VAL 32 N -3.43 -0.96 -3.54 1.56 0.31 -1.26 -5.10 118.33 105.92 3ml4 n VAL 32 Ca -0.01 -3.24 -0.18 0.00 -0.01 0.00 0.00 64.34 60.91 3ml4 n VAL 32 Cb 0.24 -1.35 -0.06 0.00 -0.91 0.00 0.00 33.84 31.75 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 -0.10 -1.69 -1.39 3.52 0.00 -1.21 -5.08 121.76 115.82 3ml4 s ALA 33 Ca 0.33 1.26 -0.08 0.00 0.00 0.00 0.00 51.96 53.47 3ml4 s ALA 33 Cb 0.07 -0.02 0.08 0.00 0.00 0.00 0.00 23.12 23.25 3ml4 s ALA 33 CO -0.17 -0.36 2.35 -0.25 0.00 0.00 0.00 175.76 177.33 3ml4 n ASP 34 N 0.98 6.98 -3.94 0.00 8.00 -1.26 -4.87 116.55 122.44 3ml4 n ASP 34 Ca -0.19 -2.99 -0.10 0.00 0.71 0.00 0.00 54.79 52.22 3ml4 n ASP 34 Cb 0.57 -1.46 -0.12 0.00 -0.02 0.00 0.00 41.12 40.09 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 -0.96 2.24 0.00 0.00 1.43 -0.89 -4.33 118.68 116.17 3ml4 s LEU 36 Ca -0.11 -0.48 0.00 0.00 -1.03 0.00 0.00 54.13 52.51 3ml4 s LEU 36 Cb -0.07 -1.45 0.00 0.00 0.03 0.00 0.00 46.19 44.71 3ml4 s LEU 36 CO -0.01 0.19 0.01 -0.11 0.23 0.00 0.00 176.35 176.66 3ml4 n LEU 37 N 3.32 0.00 -3.15 1.79 7.94 0.11 -1.43 117.00 125.58 3ml4 n LEU 37 Ca -0.18 -0.03 0.06 0.00 -1.11 0.00 0.00 56.01 54.75 3ml4 n LEU 37 Cb 0.53 -0.01 -0.02 0.00 0.53 0.00 0.00 43.42 44.46 3ml4 n LEU 37 CO 0.28 -0.50 0.74 -0.76 -1.11 0.00 0.00 177.39 176.04 3ml4 s LEU 39 N 0.00 -0.07 -0.39 -1.96 1.43 0.09 -2.57 118.68 115.21 3ml4 s LEU 39 Ca 0.01 0.03 -0.21 0.00 -1.03 0.00 0.00 54.13 52.93 3ml4 s LEU 39 Cb -0.00 1.05 0.01 0.00 0.03 0.00 0.00 46.19 47.29 3ml4 s LEU 39 CO 0.00 -0.01 0.66 -0.69 0.23 0.00 0.00 176.35 176.54 3ml4 s VAL 40 N 2.99 4.84 0.20 -1.59 1.01 0.21 -1.41 120.40 126.66 3ml4 s VAL 40 Ca -0.02 0.41 0.05 0.00 0.00 0.00 0.00 61.98 62.43 3ml4 s VAL 40 Cb -0.07 -4.15 -0.04 0.00 0.00 0.00 0.00 36.38 32.13 3ml4 s VAL 40 CO -0.10 -0.45 0.19 -0.31 0.00 0.00 0.00 175.10 174.43 3ml4 s TYR 41 N 2.81 3.20 0.12 5.22 1.51 -0.67 -0.20 117.35 129.34 3ml4 s TYR 41 Ca 0.24 -0.03 -0.16 0.00 -1.01 0.00 0.00 57.07 56.11 3ml4 s TYR 41 Cb -0.14 -1.50 -0.02 0.00 -0.11 0.00 0.00 41.96 40.19 3ml4 s TYR 41 CO 0.17 0.51 1.62 1.57 -1.11 0.00 0.00 175.55 178.31 3ml4 h LYS 42 N 1.97 0.62 0.00 -0.62 -0.00 -1.90 -3.12 116.57 113.52 3ml4 h LYS 42 Ca -0.48 -0.15 -0.02 0.00 -0.00 0.00 0.00 60.65 59.99 3ml4 h LYS 42 Cb 1.21 -0.08 -0.00 0.00 -0.00 0.00 0.00 32.23 33.36 3ml4 h LYS 42 CO 0.63 0.66 0.06 -0.40 -0.00 0.00 0.00 179.45 180.39 3ml4 n ASP 43 N -4.57 -0.60 0.21 7.07 3.85 -1.26 -4.40 116.55 116.85 3ml4 n ASP 43 Ca -0.01 -1.46 0.05 0.00 -0.71 0.00 0.00 54.79 52.66 3ml4 n ASP 43 Cb 0.21 1.01 0.45 0.00 -1.35 0.00 0.00 41.12 41.44 3ml4 n ASP 43 CO 0.00 0.00 0.00 0.50 -1.01 0.00 0.00 177.20 176.69 3ml4 h LYS 44 N 0.00 0.00 0.34 0.11 3.64 -1.93 -3.27 116.57 115.46 3ml4 h LYS 44 Ca -0.09 0.00 -0.02 0.00 -1.27 0.00 0.00 60.65 59.27 3ml4 h LYS 44 Cb 0.34 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 32.17 3ml4 h LYS 44 CO 0.12 0.29 -0.16 0.00 -2.27 0.00 0.00 179.45 177.43 3ml4 n GLU 46 N -5.16 0.27 -0.02 0.00 -0.00 -1.24 -1.37 120.64 113.13 3ml4 n GLU 46 Ca -0.10 0.00 -0.04 0.00 -0.00 0.00 0.00 57.16 57.02 3ml4 n GLU 46 Cb 0.27 -1.34 -0.01 0.00 -0.00 0.00 0.00 31.44 30.35 3ml4 n GLU 46 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 177.13 175.00 3ml4 n ARG 47 N -0.84 0.09 0.20 3.44 3.00 -1.14 -3.42 116.66 117.98 3ml4 n ARG 47 Ca 0.04 0.04 0.14 0.00 -0.00 0.00 0.00 57.85 58.08 3ml4 n ARG 47 Cb 0.02 -0.65 0.62 0.00 0.00 0.00 0.00 32.46 32.45 3ml4 n ARG 47 CO 0.00 0.00 0.00 0.77 0.00 0.00 0.00 177.63 178.40 3ml4 h SER 48 N -0.16 0.00 0.13 6.15 0.02 -0.53 -3.15 113.55 116.02 3ml4 h SER 48 Ca -0.10 0.00 -0.01 0.00 -0.84 0.00 0.00 61.79 60.85 3ml4 h SER 48 Cb 0.99 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.53 3ml4 h SER 48 CO -0.06 0.00 -0.06 0.11 -1.14 0.00 0.00 176.83 175.68 3ml4 h LYS 49 N 0.00 -0.17 0.00 3.45 6.56 -1.44 -3.50 116.57 121.48 3ml4 h LYS 49 Ca 0.00 0.01 0.00 0.00 -1.06 0.00 0.00 60.65 59.60 3ml4 h LYS 49 Cb 0.34 0.04 0.00 0.00 -0.57 0.00 0.00 32.23 32.04 3ml4 h LYS 49 CO 0.00 -0.11 0.00 0.41 -2.06 0.00 0.00 179.45 177.69 3ml4 n GLY 50 N 1.13 -0.70 3.74 3.86 0.00 -1.19 -5.12 105.19 106.91 3ml4 n GLY 50 Ca -0.02 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.66 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 0.00 3.42 0.29 0.99 0.05 -1.22 -4.99 118.68 117.22 3ml4 s LEU 51 Ca 0.00 2.24 -0.29 0.00 0.05 0.00 0.00 54.13 56.13 3ml4 s LEU 51 Cb 0.00 -4.58 -0.10 0.00 -2.05 0.00 0.00 46.19 39.47 3ml4 s LEU 51 CO 0.00 -1.90 1.11 -0.13 -0.55 0.00 0.00 176.35 174.88 3ml4 s ARG 52 N -3.83 4.57 0.72 1.48 1.81 -1.26 -4.74 118.95 117.71 3ml4 s ARG 52 Ca 0.73 1.81 -0.16 0.00 -1.72 0.00 0.00 55.73 56.38 3ml4 s ARG 52 Cb -0.26 -3.12 -0.01 0.00 -0.45 0.00 0.00 34.95 31.10 3ml4 s ARG 52 CO 0.41 0.15 0.79 -0.85 -0.68 0.00 0.00 175.30 175.12 3ml4 n GLU 53 N 1.05 0.41 -0.12 3.54 0.00 -1.26 -4.94 120.64 119.31 3ml4 n GLU 53 Ca -0.00 0.19 -0.12 0.00 0.00 0.00 0.00 57.16 57.23 3ml4 n GLU 53 Cb 0.45 -2.06 -0.02 0.00 0.00 0.00 0.00 31.44 29.80 3ml4 n GLU 53 CO 0.00 0.00 0.00 0.07 0.00 0.00 0.00 177.13 177.20 3ml4 h ARG 54 N -0.32 0.77 -3.20 3.44 -0.00 -0.93 -3.47 114.38 110.67 3ml4 h ARG 54 Ca -0.46 -0.34 -0.05 0.00 -0.00 0.00 0.00 59.98 59.13 3ml4 h ARG 54 Cb 1.34 -0.02 -0.14 0.00 -0.00 0.00 0.00 29.97 31.15 3ml4 h ARG 54 CO 0.45 0.95 -0.02 -1.54 -0.00 0.00 0.00 179.97 179.82 3ml4 s SER 55 N -6.48 -0.32 0.04 0.08 1.04 -1.07 -5.04 113.70 101.95 3ml4 s SER 55 Ca -0.12 -0.16 -0.03 0.00 0.48 0.00 0.00 55.95 56.11 3ml4 s SER 55 Cb 0.10 0.49 -0.02 0.00 0.10 0.00 0.00 66.02 66.69 3ml4 s SER 55 CO 0.83 -0.83 0.04 -0.94 0.98 0.00 0.00 173.24 173.32 3ml4 s SER 56 N -2.58 0.26 -0.07 7.02 1.04 -1.26 -0.62 113.70 117.48 3ml4 s SER 56 Ca 0.00 -0.62 -0.16 0.00 0.48 0.00 0.00 55.95 55.65 3ml4 s SER 56 Cb 0.01 0.19 0.03 0.00 0.10 0.00 0.00 66.02 66.35 3ml4 s SER 56 CO -0.10 -0.48 0.39 -0.22 0.98 0.00 0.00 173.24 173.81 3ml4 s LEU 57 N -2.13 0.54 -0.02 2.42 2.96 -1.26 -5.03 118.68 116.16 3ml4 s LEU 57 Ca -0.05 0.45 0.08 0.00 -0.22 0.00 0.00 54.13 54.38 3ml4 s LEU 57 Cb -0.01 1.44 -0.02 0.00 0.50 0.00 0.00 46.19 48.10 3ml4 s LEU 57 CO -0.05 -0.34 -0.25 0.42 -1.32 0.00 0.00 176.35 174.81 3ml4 s THR 58 N -0.68 2.12 -0.22 3.68 -4.23 -1.26 -4.43 115.64 110.61 3ml4 s THR 58 Ca -0.08 -1.09 0.01 0.00 -1.18 0.00 0.00 61.69 59.35 3ml4 s THR 58 Cb -0.04 -1.73 0.03 0.00 1.34 0.00 0.00 72.50 72.10 3ml4 s THR 58 CO 0.03 0.58 -0.13 -0.76 -0.54 0.00 0.00 174.62 173.80 3ml4 s LEU 59 N -0.63 2.85 -0.03 4.79 1.43 -0.51 -4.98 118.68 121.59 3ml4 s LEU 59 Ca 0.10 -0.92 0.06 0.00 -1.03 0.00 0.00 54.13 52.34 3ml4 s LEU 59 Cb -0.10 -1.56 0.12 0.00 0.03 0.00 0.00 46.19 44.67 3ml4 s LEU 59 CO -0.01 -0.09 1.08 -1.84 0.23 0.00 0.00 176.35 175.72 3ml4 n GLU 60 N 4.59 2.65 -1.99 1.70 0.28 -1.26 -2.09 120.64 124.51 3ml4 n GLU 60 Ca -0.18 -1.83 -0.01 0.00 -0.16 0.00 0.00 57.16 54.98 3ml4 n GLU 60 Cb 0.47 -1.17 0.06 0.00 1.43 0.00 0.00 31.44 32.23 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 -0.56 1.86 -4.73 -1.84 5.75 -1.26 -4.85 116.55 110.93 3ml4 n ASP 61 Ca 0.05 -2.49 -0.42 0.00 -0.01 0.00 0.00 54.79 51.92 3ml4 n ASP 61 Cb 0.37 -0.40 -0.03 0.00 -1.03 0.00 0.00 41.12 40.03 3ml4 n ASP 61 CO 0.00 0.00 0.00 -0.63 -0.11 0.00 0.00 177.20 176.46 3ml4 s ILE 62 N -2.54 2.26 0.00 2.12 1.01 -1.26 -1.95 121.20 120.83 3ml4 s ILE 62 Ca 0.34 0.19 0.00 0.00 0.00 0.00 0.00 60.65 61.18 3ml4 s ILE 62 Cb 0.36 -3.12 0.00 0.00 0.01 0.00 0.00 42.46 39.71 3ml4 s ILE 62 CO -0.08 0.02 0.69 0.00 0.00 0.00 0.00 174.94 175.57 3ml4 n GLY 64 N -0.21 2.23 3.11 0.00 0.00 -1.15 -4.37 105.19 104.80 3ml4 n GLY 64 Ca 0.00 -1.02 -0.24 0.00 0.00 0.00 0.00 46.02 44.76 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 1.92 -0.27 0.99 1.02 -1.26 -0.57 118.68 120.51 3ml4 s LEU 65 Ca 0.00 -0.30 -0.01 0.00 0.02 0.00 0.00 54.13 53.84 3ml4 s LEU 65 Cb 0.00 -0.84 0.09 0.00 0.02 0.00 0.00 46.19 45.46 3ml4 s LEU 65 CO 0.00 0.15 0.07 -0.70 0.02 0.00 0.00 176.35 175.89 3ml4 s GLU 66 N -0.05 0.74 0.69 1.70 2.56 -0.16 -4.88 118.70 119.31 3ml4 s GLU 66 Ca -0.01 -0.88 -0.03 0.00 0.00 0.00 0.00 54.97 54.05 3ml4 s GLU 66 Cb -0.09 -2.03 0.09 0.00 2.00 0.00 0.00 34.13 34.10 3ml4 s GLU 66 CO 0.01 -0.87 0.97 -1.25 -0.56 0.00 0.00 175.26 173.56 3ml4 s PRO 67 N 1.68 1.94 -1.24 4.30 0.04 -1.26 -0.65 135.00 139.81 3ml4 s PRO 67 Ca 0.06 -0.75 -0.04 0.00 0.04 0.00 0.00 61.00 60.31 3ml4 s PRO 67 Cb -0.17 -2.29 0.00 0.00 0.04 0.00 0.00 34.50 32.09 3ml4 s PRO 67 CO -0.20 -1.29 0.51 0.00 0.04 0.00 0.00 177.00 176.06 3ml4 n ALA 68 N -2.81 -0.79 -2.75 8.56 0.00 -1.11 -4.95 120.51 116.66 3ml4 n ALA 68 Ca 0.11 0.24 -0.35 0.00 0.00 0.00 0.00 53.44 53.44 3ml4 n ALA 68 Cb 0.60 -3.29 -0.09 0.00 0.00 0.00 0.00 19.45 16.67 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 -5.45 4.01 0.06 0.00 1.43 -1.06 -4.89 118.68 112.77 3ml4 s LEU 69 Ca 0.25 0.11 -0.31 0.00 -1.03 0.00 0.00 54.13 53.16 3ml4 s LEU 69 Cb -0.11 -2.05 -0.08 0.00 0.03 0.00 0.00 46.19 43.98 3ml4 s LEU 69 CO 0.31 0.12 1.61 -2.84 0.23 0.00 0.00 176.35 175.79 3ml4 s PRO 70 N 0.70 4.21 -0.21 1.29 0.02 -1.25 -2.78 135.00 136.98 3ml4 s PRO 70 Ca 0.06 2.28 -0.12 0.00 0.02 0.00 0.00 61.00 63.24 3ml4 s PRO 70 Cb -0.13 -3.59 0.07 0.00 0.02 0.00 0.00 34.50 30.87 3ml4 s PRO 70 CO 0.01 -0.71 0.51 -0.47 -0.33 0.00 0.00 177.00 176.01 3ml4 s TYR 71 N 2.60 -0.75 -0.95 6.54 5.04 -0.60 -4.96 117.35 124.26 3ml4 s TYR 71 Ca 0.72 1.57 -0.18 0.00 -2.44 0.00 0.00 57.07 56.74 3ml4 s TYR 71 Cb -0.39 0.38 0.03 0.00 0.35 0.00 0.00 41.96 42.33 3ml4 s TYR 71 CO 0.31 -0.40 0.35 0.39 -1.34 0.00 0.00 175.55 174.86 3ml4 n GLU 72 N 4.18 -0.58 0.00 4.97 -0.58 -1.26 -0.91 120.64 126.46 3ml4 n GLU 72 Ca -0.22 -0.06 0.00 0.00 -0.42 0.00 0.00 57.16 56.46 3ml4 n GLU 72 Cb 0.57 -1.81 0.00 0.00 -0.57 0.00 0.00 31.44 29.62 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 -1.90 3.28 3.74 0.62 0.00 -1.26 -5.01 105.19 104.66 3ml4 n GLY 73 Ca -0.13 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.54 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 4.17 0.14 0.99 1.02 -0.09 -4.99 118.68 119.91 3ml4 s LEU 74 Ca 0.00 0.24 -0.09 0.00 0.02 0.00 0.00 54.13 54.31 3ml4 s LEU 74 Cb 0.00 -2.06 -0.05 0.00 0.02 0.00 0.00 46.19 44.10 3ml4 s LEU 74 CO 0.00 0.22 1.40 0.00 0.02 0.00 0.00 176.35 177.98 3ml4 h ALA 75 N 6.40 0.48 -3.25 4.21 0.00 -1.85 -1.60 119.26 123.65 3ml4 h ALA 75 Ca -0.43 -0.56 -0.68 0.00 0.00 0.00 0.00 54.91 53.25 3ml4 h ALA 75 Cb 1.16 -0.05 -0.37 0.00 0.00 0.00 0.00 17.79 18.53 3ml4 h ALA 75 CO 0.72 0.70 -0.46 -1.01 0.00 0.00 0.00 179.25 179.20 3ml4 s HIS 76 N -3.90 3.35 0.03 0.00 3.76 -1.26 -3.78 115.29 113.50 3ml4 s HIS 76 Ca -0.09 -2.87 0.07 0.00 -0.15 0.00 0.00 55.06 52.02 3ml4 s HIS 76 Cb 0.10 -3.07 -0.02 0.00 1.11 0.00 0.00 32.58 30.69 3ml4 s HIS 76 CO 0.88 -0.81 -0.22 0.95 -0.85 0.00 0.00 174.74 174.69 3ml4 s THR 77 N -0.10 1.74 -0.11 1.30 -4.23 -1.12 -0.84 115.64 112.29 3ml4 s THR 77 Ca 0.17 -1.17 -0.01 0.00 -1.18 0.00 0.00 61.69 59.50 3ml4 s THR 77 Cb -0.22 -1.50 -0.03 0.00 1.34 0.00 0.00 72.50 72.09 3ml4 s THR 77 CO -0.02 0.29 -0.06 -0.22 -0.54 0.00 0.00 174.62 174.07 3ml4 s LEU 78 N -1.04 3.19 -0.24 4.79 2.96 0.16 -2.57 118.68 125.94 3ml4 s LEU 78 Ca 0.08 -0.08 -0.09 0.00 -0.22 0.00 0.00 54.13 53.82 3ml4 s LEU 78 Cb -0.09 -1.73 -0.04 0.00 0.50 0.00 0.00 46.19 44.83 3ml4 s LEU 78 CO 0.01 0.26 0.12 0.00 -1.32 0.00 0.00 176.35 175.43 3ml4 s ALA 79 N -0.21 3.45 -0.36 5.97 0.00 0.17 -0.73 121.76 130.05 3ml4 s ALA 79 Ca 0.03 -0.95 -0.18 0.00 0.00 0.00 0.00 51.96 50.86 3ml4 s ALA 79 Cb -0.13 -2.21 0.00 0.00 0.00 0.00 0.00 23.12 20.79 3ml4 s ALA 79 CO 0.03 -0.24 0.51 0.42 0.00 0.00 0.00 175.76 176.48 3ml4 s ILE 80 N 1.16 5.01 -0.17 0.00 1.01 -0.16 -0.99 121.20 127.05 3ml4 s ILE 80 Ca 0.06 0.26 -0.12 0.00 0.00 0.00 0.00 60.65 60.85 3ml4 s ILE 80 Cb -0.14 -3.98 -0.05 0.00 0.01 0.00 0.00 42.46 38.30 3ml4 s ILE 80 CO 0.05 -0.26 0.23 -0.63 0.00 0.00 0.00 174.94 174.33 3ml4 s ILE 81 N 2.39 5.34 0.36 2.92 1.01 0.27 -1.15 121.20 132.34 3ml4 s ILE 81 Ca 0.18 0.42 0.09 0.00 0.00 0.00 0.00 60.65 61.34 3ml4 s ILE 81 Cb -0.15 -3.57 -0.07 0.00 0.01 0.00 0.00 42.46 38.68 3ml4 s ILE 81 CO 0.14 0.42 -0.07 0.00 0.00 0.00 0.00 174.94 175.43 3ml4 h LEU 83 N 1.95 0.99 0.02 0.00 3.38 -1.75 -3.32 115.31 116.58 3ml4 h LEU 83 Ca -0.42 -0.15 -0.08 0.00 0.09 0.00 0.00 57.88 57.31 3ml4 h LEU 83 Cb 1.25 -0.26 -0.01 0.00 0.09 0.00 0.00 40.66 41.74 3ml4 h LEU 83 CO 0.72 0.89 -0.42 0.77 0.09 0.00 0.00 178.44 180.49 3ml4 h SER 84 N 1.04 0.05 -5.33 -0.43 4.64 -1.96 -3.46 113.55 108.10 3ml4 h SER 84 Ca 0.24 -0.87 -0.11 0.00 -0.47 0.00 0.00 61.79 60.57 3ml4 h SER 84 Cb 0.23 -0.02 -0.10 0.00 -0.31 0.00 0.00 62.40 62.20 3ml4 h SER 84 CO -0.02 1.17 -0.20 0.00 -0.87 0.00 0.00 176.83 176.92 3ml4 s GLN 85 N -2.28 1.54 -0.16 4.77 0.00 -1.25 -5.09 119.66 117.20 3ml4 s GLN 85 Ca -0.21 -1.37 -0.01 0.00 -0.00 0.00 0.00 55.36 53.76 3ml4 s GLN 85 Cb -0.00 0.44 -0.01 0.00 0.00 0.00 0.00 33.01 33.43 3ml4 s GLN 85 CO 0.68 -0.63 -0.10 0.00 0.00 0.00 0.00 175.29 175.24 3ml4 s ALA 86 N -3.91 2.68 0.41 2.60 0.00 -1.26 -1.15 121.76 121.13 3ml4 s ALA 86 Ca 0.26 -0.97 0.05 0.00 0.00 0.00 0.00 51.96 51.30 3ml4 s ALA 86 Cb 0.01 -1.37 0.07 0.00 0.00 0.00 0.00 23.12 21.83 3ml4 s ALA 86 CO 0.11 0.04 0.53 0.28 0.00 0.00 0.00 175.76 176.71 3ml4 n VAL 87 N 3.92 0.00 0.00 0.00 0.31 -0.30 -4.94 118.33 117.32 3ml4 n VAL 87 Ca -0.18 -1.18 0.00 0.00 -0.01 0.00 0.00 64.34 62.97 3ml4 n VAL 87 Cb 0.52 -0.76 0.00 0.00 -0.91 0.00 0.00 33.84 32.69 3ml4 n VAL 87 CO 0.00 0.00 0.00 0.18 -1.32 0.00 0.00 176.83 175.69 3ml4 n LEU 89 N 0.00 0.00 -4.73 7.52 4.77 0.09 -0.99 117.00 123.66 3ml4 n LEU 89 Ca 0.10 0.00 -0.36 0.00 -0.03 0.00 0.00 56.01 55.72 3ml4 n LEU 89 Cb 0.38 0.00 -0.07 0.00 -2.33 0.00 0.00 43.42 41.39 3ml4 n LEU 89 CO 0.24 0.00 -0.05 -0.83 -1.33 0.00 0.00 177.39 175.43 3ml4 s GLY 90 N 0.00 2.17 0.46 -0.72 0.00 0.14 -0.67 107.32 108.71 3ml4 s GLY 90 Ca 0.00 -0.50 0.04 0.00 0.00 0.00 0.00 44.72 44.26 3ml4 s GLY 90 CO 0.00 0.39 0.02 -1.36 0.00 0.00 0.00 173.10 172.15 3ml4 s PHE 91 N 0.48 2.17 -0.26 1.90 0.40 -0.02 -0.38 117.98 122.26 3ml4 s PHE 91 Ca 0.15 -0.82 -0.13 0.00 -0.60 0.00 0.00 56.93 55.53 3ml4 s PHE 91 Cb -0.13 -1.70 -0.14 0.00 0.51 0.00 0.00 43.02 41.56 3ml4 s PHE 91 CO 0.03 0.31 -0.24 -0.25 0.70 0.00 0.00 175.22 175.77 3ml4 n ASP 92 N -1.14 1.95 -4.76 1.36 8.00 -1.26 -4.49 116.55 116.20 3ml4 n ASP 92 Ca -0.12 0.29 -0.26 0.00 0.71 0.00 0.00 54.79 55.40 3ml4 n ASP 92 Cb 0.67 -0.79 -0.06 0.00 -0.02 0.00 0.00 41.12 40.92 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 -7.28 5.31 0.35 -2.24 1.04 -1.26 -4.84 113.70 104.79 3ml4 s SER 93 Ca -0.37 -0.20 0.04 0.00 0.48 0.00 0.00 55.95 55.91 3ml4 s SER 93 Cb 0.13 -1.32 0.66 0.00 0.10 0.00 0.00 66.02 65.58 3ml4 s SER 93 CO 0.53 0.08 1.93 -0.74 0.98 0.00 0.00 173.24 176.02 3ml4 h HIS 94 N 2.53 0.59 -0.01 5.02 2.76 -1.95 -3.12 115.15 120.96 3ml4 h HIS 94 Ca -0.47 -0.03 -0.00 0.00 -2.20 0.00 0.00 60.37 57.66 3ml4 h HIS 94 Cb 1.20 -0.18 -0.00 0.00 1.55 0.00 0.00 27.41 29.98 3ml4 h HIS 94 CO 0.59 0.49 -0.00 0.93 -1.30 0.00 0.00 177.93 178.64 3ml4 h GLU 95 N 0.58 0.02 -0.02 5.26 4.39 -2.02 -1.60 114.58 121.19 3ml4 h GLU 95 Ca 0.14 -0.01 0.00 0.00 0.34 0.00 0.00 59.36 59.83 3ml4 h GLU 95 Cb 0.18 -0.00 0.00 0.00 -0.10 0.00 0.00 28.75 28.83 3ml4 h GLU 95 CO -0.01 0.37 0.00 0.00 -1.16 0.00 0.00 179.01 178.21 3ml4 n ALA 96 N -2.28 0.68 0.00 3.43 0.00 -1.18 -0.74 120.51 120.42 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 0.19 -0.67 0.00 0.00 0.00 0.00 0.00 19.45 18.97 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 0.50 -0.48 0.00 0.00 -1.21 0.38 119.26 118.45 3ml4 h ALA 99 Ca 0.00 0.20 -0.10 0.00 0.00 0.00 0.00 54.91 55.01 3ml4 h ALA 99 Cb 0.00 0.37 -0.02 0.00 0.00 0.00 0.00 17.79 18.14 3ml4 h ALA 99 CO 0.00 -0.41 -0.12 -1.49 0.00 0.00 0.00 179.25 177.23 3ml4 h TRP 100 N 0.06 0.98 -0.15 0.00 4.06 -1.75 -0.83 115.95 118.33 3ml4 h TRP 100 Ca 0.30 -0.19 -0.02 0.00 2.06 0.00 0.00 58.89 61.04 3ml4 h TRP 100 Cb 0.48 -0.25 -0.01 0.00 -1.00 0.00 0.00 29.16 28.38 3ml4 h TRP 100 CO -0.41 0.95 0.03 0.22 -3.56 0.00 0.00 178.44 175.66 3ml4 h ASP 101 N 0.79 0.23 -0.25 -3.49 3.58 -1.63 -2.12 116.42 113.52 3ml4 h ASP 101 Ca 0.13 -0.25 0.02 0.00 0.42 0.00 0.00 57.03 57.35 3ml4 h ASP 101 Cb 0.64 -0.06 -0.02 0.00 1.72 0.00 0.00 39.33 41.61 3ml4 h ASP 101 CO 0.04 0.42 0.11 0.74 -2.88 0.00 0.00 179.24 177.67 3ml4 h THR 102 N 0.03 0.97 -0.50 2.25 2.02 -0.18 -2.18 112.91 115.32 3ml4 h THR 102 Ca 0.04 -0.08 -0.13 0.00 0.77 0.00 0.00 66.41 67.02 3ml4 h THR 102 Cb 0.29 0.71 -0.01 0.00 -1.74 0.00 0.00 68.15 67.40 3ml4 h THR 102 CO 0.00 0.04 -0.18 -0.09 0.37 0.00 0.00 175.52 175.66 3ml4 h ARG 103 N 0.23 1.01 -0.25 6.66 9.65 -1.14 -3.08 114.38 127.46 3ml4 h ARG 103 Ca 0.11 -0.41 -0.07 0.00 -1.10 0.00 0.00 59.98 58.50 3ml4 h ARG 103 Cb 0.05 -0.04 -0.01 0.00 -1.39 0.00 0.00 29.97 28.58 3ml4 h ARG 103 CO -0.09 1.10 -0.13 0.82 2.80 0.00 0.00 179.97 184.46 3ml4 h ILE 104 N 0.87 1.30 -0.25 1.20 2.04 -1.33 -2.75 117.51 118.60 3ml4 h ILE 104 Ca 0.12 -1.22 0.04 0.00 1.00 0.00 0.00 64.86 64.79 3ml4 h ILE 104 Cb 0.76 1.56 -0.03 0.00 -0.74 0.00 0.00 36.82 38.36 3ml4 h ILE 104 CO 0.06 0.38 0.04 0.03 0.00 0.00 0.00 178.15 178.66 3ml4 h ARG 105 N 0.26 0.13 -0.26 2.37 3.08 -1.40 -1.14 114.38 117.42 3ml4 h ARG 105 Ca 0.06 -0.01 -0.01 0.00 0.07 0.00 0.00 59.98 60.09 3ml4 h ARG 105 Cb 0.64 -0.03 -0.01 0.00 0.08 0.00 0.00 29.97 30.65 3ml4 h ARG 105 CO 0.04 0.08 0.12 -0.92 -1.07 0.00 0.00 179.97 178.22 3ml4 h TYR 106 N 0.13 0.38 -0.78 3.04 3.20 -1.61 -3.16 116.97 118.17 3ml4 h TYR 106 Ca 0.12 -0.02 0.04 0.00 3.14 0.00 0.00 58.73 62.01 3ml4 h TYR 106 Cb 0.12 -0.12 -0.05 0.00 1.54 0.00 0.00 36.73 38.23 3ml4 h TYR 106 CO -0.17 0.37 0.49 0.00 -1.64 0.00 0.00 178.16 177.21 3ml4 h ALA 107 N 0.97 1.05 0.00 1.82 0.00 -1.14 -2.26 119.26 119.70 3ml4 h ALA 107 Ca 0.09 -0.02 0.00 0.00 0.00 0.00 0.00 54.91 54.98 3ml4 h ALA 107 Cb 0.14 -0.24 0.00 0.00 0.00 0.00 0.00 17.79 17.69 3ml4 h ALA 107 CO -0.01 0.27 0.00 1.28 0.00 0.00 0.00 179.25 180.79 3ml4 n LEU 108 N -4.63 0.00 0.00 0.00 4.77 -0.47 -4.98 117.00 111.69 3ml4 n LEU 108 Ca 0.10 0.00 0.00 0.00 -0.03 0.00 0.00 56.01 56.08 3ml4 n LEU 108 Cb 0.12 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.21 3ml4 n LEU 108 CO 0.32 0.00 0.00 0.61 -1.33 0.00 0.00 177.39 176.99 3ml4 n GLY 109 N 0.55 0.93 3.12 -0.72 0.00 -0.85 -4.74 105.19 103.48 3ml4 n GLY 109 Ca 0.09 -1.01 -0.37 0.00 0.00 0.00 0.00 46.02 44.73 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 2.28 -0.13 1.61 0.41 -1.26 -4.56 118.70 117.05 3ml4 s GLU 110 Ca 0.00 -2.09 0.00 0.00 -0.41 0.00 0.00 54.97 52.47 3ml4 s GLU 110 Cb 0.00 -3.68 0.02 0.00 -1.78 0.00 0.00 34.13 28.69 3ml4 s GLU 110 CO 0.00 -1.13 -0.11 0.14 -0.49 0.00 0.00 175.26 173.67 3ml4 s VAL 111 N 0.70 1.31 0.04 2.63 -7.23 -1.26 -0.32 120.40 116.28 3ml4 s VAL 111 Ca 0.11 -0.48 0.03 0.00 -1.81 0.00 0.00 61.98 59.84 3ml4 s VAL 111 Cb -0.22 -1.26 -0.02 0.00 0.56 0.00 0.00 36.38 35.44 3ml4 s VAL 111 CO -0.04 0.41 -0.10 -1.00 -0.31 0.00 0.00 175.10 174.07 3ml4 s HIS 112 N 1.51 0.87 -0.00 2.82 3.76 0.36 -4.90 115.29 119.70 3ml4 s HIS 112 Ca 0.03 -0.39 0.04 0.00 -0.15 0.00 0.00 55.06 54.60 3ml4 s HIS 112 Cb -0.13 -0.52 -0.01 0.00 1.11 0.00 0.00 32.58 33.03 3ml4 s HIS 112 CO -0.08 -0.02 -0.14 -0.98 -0.85 0.00 0.00 174.74 172.67 3ml4 s ARG 113 N -1.25 1.14 -0.08 1.40 1.70 -1.26 -0.70 118.95 119.89 3ml4 s ARG 113 Ca -0.04 -0.54 -0.02 0.00 -0.47 0.00 0.00 55.73 54.66 3ml4 s ARG 113 Cb -0.08 -1.11 0.03 0.00 -0.57 0.00 0.00 34.95 33.22 3ml4 s ARG 113 CO 0.01 0.30 0.02 -0.06 -1.08 0.00 0.00 175.30 174.49 3ml4 s PHE 114 N -0.39 0.52 -0.38 5.89 0.08 0.23 -5.01 117.98 118.92 3ml4 s PHE 114 Ca 0.05 -0.13 -0.29 0.00 0.12 0.00 0.00 56.93 56.68 3ml4 s PHE 114 Cb -0.06 -0.73 0.01 0.00 -0.57 0.00 0.00 43.02 41.67 3ml4 s PHE 114 CO -0.00 -0.33 1.24 -1.01 -0.10 0.00 0.00 175.22 175.02 3ml4 s HIS 115 N 2.02 2.75 0.41 0.36 3.76 -1.26 -0.93 115.29 122.40 3ml4 s HIS 115 Ca 0.04 0.85 0.04 0.00 -0.15 0.00 0.00 55.06 55.84 3ml4 s HIS 115 Cb -0.13 -4.10 -0.04 0.00 1.11 0.00 0.00 32.58 29.42 3ml4 s HIS 115 CO -0.05 -1.47 0.06 0.14 -0.85 0.00 0.00 174.74 172.56 3ml4 s VAL 116 N 4.49 1.16 -0.20 -0.90 -7.23 -0.09 -4.87 120.40 112.76 3ml4 s VAL 116 Ca 0.53 -2.00 0.01 0.00 -1.81 0.00 0.00 61.98 58.71 3ml4 s VAL 116 Cb -0.12 -2.55 0.03 0.00 0.56 0.00 0.00 36.38 34.30 3ml4 s VAL 116 CO 0.26 0.00 -0.17 -0.89 -0.31 0.00 0.00 175.10 173.99 3ml4 s THR 117 N -3.06 2.03 -0.06 5.32 2.01 -0.41 -1.38 115.64 120.09 3ml4 s THR 117 Ca 0.25 -1.11 -0.30 0.00 0.31 0.00 0.00 61.69 60.84 3ml4 s THR 117 Cb 0.05 -1.94 -0.02 0.00 0.01 0.00 0.00 72.50 70.60 3ml4 s THR 117 CO 0.13 0.36 1.05 -0.69 -0.69 0.00 0.00 174.62 174.77 3ml4 s VAL 118 N 1.26 4.67 0.21 3.82 1.01 -0.19 -0.59 120.40 130.58 3ml4 s VAL 118 Ca 0.01 1.93 -0.28 0.00 0.00 0.00 0.00 61.98 63.64 3ml4 s VAL 118 Cb -0.15 -4.24 -0.09 0.00 0.00 0.00 0.00 36.38 31.90 3ml4 s VAL 118 CO -0.10 0.05 0.87 0.00 0.00 0.00 0.00 175.10 175.91 3ml4 s ALA 119 N 1.73 3.39 1.10 5.51 0.00 -1.08 -0.85 121.76 131.55 3ml4 s ALA 119 Ca 0.51 0.51 -0.12 0.00 0.00 0.00 0.00 51.96 52.86 3ml4 s ALA 119 Cb -0.21 -3.10 0.25 0.00 0.00 0.00 0.00 23.12 20.06 3ml4 s ALA 119 CO 0.22 0.24 1.05 -1.25 0.00 0.00 0.00 175.76 176.02 3ml4 s PRO 120 N -1.15 -0.40 0.00 0.00 0.04 -1.26 -4.49 135.00 127.74 3ml4 s PRO 120 Ca 0.39 0.80 0.00 0.00 0.04 0.00 0.00 61.00 62.23 3ml4 s PRO 120 Cb -0.25 -1.62 0.00 0.00 0.04 0.00 0.00 34.50 32.68 3ml4 s PRO 120 CO 0.29 -3.37 0.00 0.41 0.04 0.00 0.00 177.00 174.38 3ml4 n GLY 121 N 0.22 2.37 2.95 0.56 0.00 -1.26 -5.02 105.19 105.00 3ml4 n GLY 121 Ca 0.04 0.00 -0.22 0.00 0.00 0.00 0.00 46.02 45.84 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 -0.30 0.00 0.30 2.61 -2.24 -1.26 -5.01 114.28 108.38 3ml4 n THR 122 Ca 0.00 -1.77 0.18 0.00 -2.27 0.00 0.00 64.05 60.20 3ml4 n THR 122 Cb 0.00 0.03 0.88 0.00 -2.10 0.00 0.00 70.33 69.14 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 -7.30 -0.78 6.56 -1.95 -3.44 116.57 109.66 3ml4 h LYS 123 Ca -0.29 0.00 -0.52 0.00 -1.06 0.00 0.00 60.65 58.78 3ml4 h LYS 123 Cb 1.00 0.00 0.15 0.00 -0.57 0.00 0.00 32.23 32.81 3ml4 h LYS 123 CO 0.47 0.00 0.30 -0.51 -2.06 0.00 0.00 179.45 177.64 3ml4 s LEU 124 N -5.83 2.99 0.13 2.94 1.43 -1.26 -5.03 118.68 114.04 3ml4 s LEU 124 Ca -0.01 1.91 -0.21 0.00 -1.03 0.00 0.00 54.13 54.78 3ml4 s LEU 124 Cb 0.10 -4.53 -0.07 0.00 0.03 0.00 0.00 46.19 41.72 3ml4 s LEU 124 CO 0.44 -2.30 0.66 -0.70 0.23 0.00 0.00 176.35 174.68 3ml4 s GLU 125 N -4.84 4.34 0.79 1.70 2.12 -1.26 -4.80 118.70 116.74 3ml4 s GLU 125 Ca 0.62 0.90 -0.11 0.00 0.36 0.00 0.00 54.97 56.75 3ml4 s GLU 125 Cb -0.18 -3.20 0.06 0.00 0.26 0.00 0.00 34.13 31.07 3ml4 s GLU 125 CO 0.56 0.58 1.09 -1.54 -0.54 0.00 0.00 175.26 175.41 3ml4 s SER 126 N -1.21 4.44 0.00 -1.70 1.04 -1.26 -4.81 113.70 110.20 3ml4 s SER 126 Ca 0.33 1.71 0.00 0.00 0.48 0.00 0.00 55.95 58.48 3ml4 s SER 126 Cb -0.20 -2.43 0.00 0.00 0.10 0.00 0.00 66.02 63.48 3ml4 s SER 126 CO 0.22 -2.06 0.00 0.61 0.98 0.00 0.00 173.24 172.99 3ml4 n GLY 127 N -1.34 -1.87 3.73 7.32 0.00 -0.03 -4.90 105.19 108.09 3ml4 n GLY 127 Ca 0.08 -2.22 -0.42 0.00 0.00 0.00 0.00 46.02 43.47 3ml4 n GLY 127 CO 0.00 0.00 0.00 -4.14 0.00 0.00 0.00 173.32 169.18 3ml4 s PRO 128 N -0.95 4.13 0.13 1.61 0.02 -1.26 -1.02 135.00 137.65 3ml4 s PRO 128 Ca 0.00 2.59 -0.01 0.00 0.02 0.00 0.00 61.00 63.60 3ml4 s PRO 128 Cb 0.00 -3.06 0.01 0.00 0.02 0.00 0.00 34.50 31.46 3ml4 s PRO 128 CO 0.00 -0.72 0.19 0.00 -0.33 0.00 0.00 177.00 176.14 3ml4 n ALA 129 N 3.54 -0.19 -3.78 -1.55 0.00 -0.48 -4.89 120.51 113.17 3ml4 n ALA 129 Ca 0.14 -0.58 -0.24 0.00 0.00 0.00 0.00 53.44 52.76 3ml4 n ALA 129 Cb 0.36 0.47 -0.17 0.00 0.00 0.00 0.00 19.45 20.10 3ml4 n ALA 129 CO 0.00 0.00 0.00 -0.08 0.00 0.00 0.00 177.50 177.42 3ml4 s THR 130 N -2.58 0.44 0.01 0.00 -1.32 -0.79 -0.92 115.64 110.47 3ml4 s THR 130 Ca 0.10 0.05 -0.30 0.00 -1.21 0.00 0.00 61.69 60.33 3ml4 s THR 130 Cb -0.01 -0.60 -0.04 0.00 -1.51 0.00 0.00 72.50 70.34 3ml4 s THR 130 CO 0.07 0.24 1.15 -0.22 -2.21 0.00 0.00 174.62 173.65 3ml4 s LEU 131 N 1.95 4.34 -0.16 9.08 2.96 -0.11 -1.40 118.68 135.34 3ml4 s LEU 131 Ca 0.05 1.86 0.00 0.00 -0.22 0.00 0.00 54.13 55.82 3ml4 s LEU 131 Cb -0.13 -3.57 0.00 0.00 0.50 0.00 0.00 46.19 43.00 3ml4 s LEU 131 CO -0.06 -0.46 -0.15 -1.00 -1.32 0.00 0.00 176.35 173.36 3ml4 s HIS 132 N 1.43 2.79 -0.19 5.38 3.76 0.15 -0.60 115.29 128.01 3ml4 s HIS 132 Ca 0.56 -1.12 -0.11 0.00 -0.15 0.00 0.00 55.06 54.24 3ml4 s HIS 132 Cb -0.26 -1.91 -0.05 0.00 1.11 0.00 0.00 32.58 31.48 3ml4 s HIS 132 CO 0.26 -0.53 0.18 -1.17 -0.85 0.00 0.00 174.74 172.64 3ml4 s LEU 133 N 0.93 4.21 -0.38 0.89 0.20 0.12 -0.70 118.68 123.95 3ml4 s LEU 133 Ca -0.03 0.31 0.01 0.00 0.69 0.00 0.00 54.13 55.10 3ml4 s LEU 133 Cb -0.15 -2.18 0.14 0.00 -0.43 0.00 0.00 46.19 43.57 3ml4 s LEU 133 CO -0.02 0.14 0.23 0.00 -0.29 0.00 0.00 176.35 176.41 3ml4 n ASN 135 N 3.82 0.00 0.09 0.00 3.02 0.57 -1.88 115.26 120.88 3ml4 n ASN 135 Ca 0.12 0.00 -0.06 0.00 -0.03 0.00 0.00 54.58 54.61 3ml4 n ASN 135 Cb 0.37 0.00 0.01 0.00 -0.61 0.00 0.00 39.78 39.55 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 0.08 -2.38 6.41 3.32 -1.97 -3.48 116.42 118.40 3ml4 h ASP 136 Ca 0.00 -0.07 -0.59 0.00 0.02 0.00 0.00 57.03 56.39 3ml4 h ASP 136 Cb 0.00 -0.03 -0.12 0.00 0.22 0.00 0.00 39.33 39.40 3ml4 h ASP 136 CO 0.00 0.88 -0.71 0.27 -1.72 0.00 0.00 179.24 177.96 3ml4 s ILE 137 N -3.16 3.00 0.04 0.35 -4.36 -0.79 -1.03 121.20 115.25 3ml4 s ILE 137 Ca -0.01 -2.06 0.06 0.00 -0.26 0.00 0.00 60.65 58.38 3ml4 s ILE 137 Cb 0.11 -2.57 -0.02 0.00 1.25 0.00 0.00 42.46 41.23 3ml4 s ILE 137 CO 0.80 -0.33 -0.18 -0.22 0.24 0.00 0.00 174.94 175.26 3ml4 s LEU 138 N -3.43 2.16 -0.07 0.37 2.96 0.32 -0.48 118.68 120.50 3ml4 s LEU 138 Ca 0.29 -0.48 -0.13 0.00 -0.22 0.00 0.00 54.13 53.59 3ml4 s LEU 138 Cb -0.06 -0.82 0.03 0.00 0.50 0.00 0.00 46.19 45.83 3ml4 s LEU 138 CO 0.17 0.11 0.32 -0.69 -1.32 0.00 0.00 176.35 174.94 3ml4 s VAL 139 N -0.79 0.03 -0.20 1.68 1.01 0.12 -1.47 120.40 120.78 3ml4 s VAL 139 Ca 0.05 -0.22 -0.04 0.00 0.00 0.00 0.00 61.98 61.77 3ml4 s VAL 139 Cb -0.08 -0.53 -0.02 0.00 0.00 0.00 0.00 36.38 35.75 3ml4 s VAL 139 CO 0.01 -0.12 -0.02 -0.76 0.00 0.00 0.00 175.10 174.22 3ml4 s LEU 140 N -0.50 3.17 0.11 3.92 1.43 -0.81 0.34 118.68 126.33 3ml4 s LEU 140 Ca -0.06 -0.23 0.10 0.00 -1.03 0.00 0.00 54.13 52.91 3ml4 s LEU 140 Cb -0.04 -1.80 -0.04 0.00 0.03 0.00 0.00 46.19 44.35 3ml4 s LEU 140 CO 0.02 0.06 -0.26 0.00 0.23 0.00 0.00 176.35 176.41 3ml4 s ALA 141 N 1.00 2.26 0.07 4.21 0.00 -0.49 -3.87 121.76 124.94 3ml4 s ALA 141 Ca 0.01 -1.39 -0.00 0.00 0.00 0.00 0.00 51.96 50.58 3ml4 s ALA 141 Cb -0.14 -0.38 -0.04 0.00 0.00 0.00 0.00 23.12 22.55 3ml4 s ALA 141 CO 0.01 0.51 -0.04 1.03 0.00 0.00 0.00 175.76 177.28 3ml4 s ARG 142 N -1.84 0.71 0.16 0.00 0.52 -0.79 -1.88 118.95 115.83 3ml4 s ARG 142 Ca 0.12 -1.28 0.00 0.00 -0.52 0.00 0.00 55.73 54.06 3ml4 s ARG 142 Cb -0.10 0.07 0.00 0.00 0.52 0.00 0.00 34.95 35.44 3ml4 s ARG 142 CO 0.05 -0.09 0.00 -0.25 0.02 0.00 0.00 175.30 175.03 3ml4 n ASP 143 N 0.04 -3.54 -3.96 0.23 8.00 -1.26 -1.19 116.55 114.87 3ml4 n ASP 143 Ca -0.13 0.32 -0.30 0.00 0.71 0.00 0.00 54.79 55.39 3ml4 n ASP 143 Cb 0.61 -1.85 -0.16 0.00 -0.02 0.00 0.00 41.12 39.70 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 -1.94 1.43 0.56 0.53 1.01 -1.26 -2.49 121.20 119.04 3ml4 s ILE 144 Ca 0.00 -0.81 -0.19 0.00 0.00 0.00 0.00 60.65 59.66 3ml4 s ILE 144 Cb 0.00 -1.52 -0.05 0.00 0.01 0.00 0.00 42.46 40.90 3ml4 s ILE 144 CO 0.00 0.20 1.13 -2.84 0.00 0.00 0.00 174.94 173.43 3ml4 s PRO 145 N 1.50 3.27 0.44 2.79 0.02 -1.26 -5.08 135.00 136.68 3ml4 s PRO 145 Ca 0.00 1.58 -0.25 0.00 0.02 0.00 0.00 61.00 62.35 3ml4 s PRO 145 Cb -0.15 -2.00 -0.08 0.00 0.02 0.00 0.00 34.50 32.29 3ml4 s PRO 145 CO -0.08 -0.90 1.31 -2.14 -0.33 0.00 0.00 177.00 174.85 3ml4 s PRO 146 N -3.41 3.79 0.05 5.54 0.02 -1.04 -4.94 135.00 135.01 3ml4 s PRO 146 Ca 0.72 2.15 0.07 0.00 0.02 0.00 0.00 61.00 63.95 3ml4 s PRO 146 Cb -0.23 -2.63 -0.02 0.00 0.02 0.00 0.00 34.50 31.63 3ml4 s PRO 146 CO 0.29 -0.63 -0.19 0.95 -0.33 0.00 0.00 177.00 177.09 3ml4 s THR 147 N -1.30 1.51 1.08 0.99 -4.23 -0.33 -4.58 115.64 108.78 3ml4 s THR 147 Ca 0.60 -1.17 -0.18 0.00 -1.18 0.00 0.00 61.69 59.76 3ml4 s THR 147 Cb -0.38 -1.33 0.24 0.00 1.34 0.00 0.00 72.50 72.37 3ml4 s THR 147 CO 0.48 0.12 1.23 -0.69 -0.54 0.00 0.00 174.62 175.22 3ml4 s VAL 148 N -0.85 1.81 0.01 2.29 1.01 -1.26 -1.89 120.40 121.52 3ml4 s VAL 148 Ca 0.06 0.00 -0.03 0.00 0.00 0.00 0.00 61.98 62.01 3ml4 s VAL 148 Cb -0.09 -2.76 -0.02 0.00 0.00 0.00 0.00 36.38 33.51 3ml4 s VAL 148 CO 0.02 0.00 0.07 0.61 0.00 0.00 0.00 175.10 175.80 3ml4 n GLY 150 N -2.47 -0.11 3.08 4.51 0.00 -1.25 -5.00 105.19 103.95 3ml4 n GLY 150 Ca 0.15 0.05 -0.12 0.00 0.00 0.00 0.00 46.02 46.09 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 -0.06 0.30 -0.05 1.61 -2.07 -1.26 -1.93 119.66 116.20 3ml4 s GLN 151 Ca 0.07 0.05 -0.05 0.00 -1.82 0.00 0.00 55.36 53.61 3ml4 s GLN 151 Cb -0.10 0.13 0.01 0.00 -1.09 0.00 0.00 33.01 31.97 3ml4 s GLN 151 CO 0.05 -0.05 0.14 -1.58 -1.32 0.00 0.00 175.29 172.53 3ml4 s TRP 152 N -0.36 -0.14 0.19 9.60 0.51 -0.54 -4.92 118.94 123.28 3ml4 s TRP 152 Ca -0.05 0.34 -0.30 0.00 -2.12 0.00 0.00 56.10 53.98 3ml4 s TRP 152 Cb -0.03 0.05 -0.08 0.00 -0.81 0.00 0.00 33.47 32.60 3ml4 s TRP 152 CO 0.01 -0.08 1.04 0.15 -0.51 0.00 0.00 176.95 177.55 3ml4 s LYS 153 N -0.01 4.67 0.36 4.98 1.02 -1.26 -0.53 119.74 128.98 3ml4 s LYS 153 Ca -0.01 1.63 0.05 0.00 0.02 0.00 0.00 55.97 57.67 3ml4 s LYS 153 Cb -0.01 -3.28 0.69 0.00 -0.52 0.00 0.00 37.83 34.70 3ml4 s LYS 153 CO 0.00 0.21 1.94 -0.07 -0.92 0.00 0.00 175.35 176.51 3ml4 h LEU 154 N 4.82 0.49 -2.70 3.17 3.38 -1.42 -1.09 115.31 121.96 3ml4 h LEU 154 Ca -0.44 -0.06 -0.00 0.00 0.09 0.00 0.00 57.88 57.46 3ml4 h LEU 154 Cb 1.21 -0.13 -0.00 0.00 0.09 0.00 0.00 40.66 41.83 3ml4 h LEU 154 CO 0.71 0.49 -0.01 0.77 0.09 0.00 0.00 178.44 180.49 3ml4 h SER 155 N 0.53 0.00 -0.51 -0.43 4.64 -1.93 -2.49 113.55 113.35 3ml4 h SER 155 Ca 0.13 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.45 3ml4 h SER 155 Cb 0.19 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.28 3ml4 h SER 155 CO -0.01 0.01 0.00 0.47 -0.87 0.00 0.00 176.83 176.43 3ml4 n ASP 156 N -3.23 2.91 -4.75 4.97 8.00 -0.41 -4.89 116.55 119.15 3ml4 n ASP 156 Ca -0.03 -1.98 -0.37 0.00 0.71 0.00 0.00 54.79 53.12 3ml4 n ASP 156 Cb 0.11 -0.34 -0.07 0.00 -0.02 0.00 0.00 41.12 40.80 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 -1.08 4.29 -0.12 0.64 1.02 -0.94 -1.51 118.68 120.98 3ml4 s LEU 157 Ca 0.37 0.66 -0.28 0.00 0.02 0.00 0.00 54.13 54.90 3ml4 s LEU 157 Cb 0.19 -2.49 -0.26 0.00 0.02 0.00 0.00 46.19 43.65 3ml4 s LEU 157 CO 0.26 0.11 0.82 0.03 0.02 0.00 0.00 176.35 177.59 3ml4 h ARG 158 N 6.35 0.04 -3.52 1.70 3.08 -1.73 -3.47 114.38 116.83 3ml4 h ARG 158 Ca -0.43 -0.06 -0.12 0.00 0.07 0.00 0.00 59.98 59.44 3ml4 h ARG 158 Cb 1.18 0.02 -0.18 0.00 0.08 0.00 0.00 29.97 31.07 3ml4 h ARG 158 CO 0.73 1.00 -0.41 1.03 -1.07 0.00 0.00 179.97 181.24 3ml4 s ARG 159 N -2.39 0.63 0.19 0.04 0.52 -1.25 -5.03 118.95 111.67 3ml4 s ARG 159 Ca -0.18 -0.55 -0.19 0.00 -0.52 0.00 0.00 55.73 54.29 3ml4 s ARG 159 Cb -0.02 0.26 0.04 0.00 0.52 0.00 0.00 34.95 35.75 3ml4 s ARG 159 CO 0.71 -0.17 0.55 1.52 0.02 0.00 0.00 175.30 177.92 3ml4 s TYR 160 N -2.19 -0.21 0.00 -0.53 -0.85 -1.26 -1.12 117.35 111.19 3ml4 s TYR 160 Ca -0.08 -0.11 0.00 0.00 -0.52 0.00 0.00 57.07 56.36 3ml4 s TYR 160 Cb -0.03 0.44 0.00 0.00 0.38 0.00 0.00 41.96 42.75 3ml4 s TYR 160 CO -0.02 -0.92 0.00 0.41 -1.52 0.00 0.00 175.55 173.50 3ml4 n GLY 161 N -0.35 0.94 3.75 5.49 0.00 0.01 -4.97 105.19 110.05 3ml4 n GLY 161 Ca -0.11 -0.52 -0.40 0.00 0.00 0.00 0.00 46.02 44.99 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 3.34 0.14 4.61 0.00 -1.26 -1.47 121.76 125.12 3ml4 s ALA 162 Ca 0.00 0.62 0.05 0.00 0.00 0.00 0.00 51.96 52.63 3ml4 s ALA 162 Cb 0.00 -3.21 -0.04 0.00 0.00 0.00 0.00 23.12 19.86 3ml4 s ALA 162 CO 0.00 0.20 -0.11 0.14 0.00 0.00 0.00 175.76 175.99 3ml4 s VAL 163 N -1.15 1.21 -0.45 0.00 -7.23 -1.13 -4.95 120.40 106.71 3ml4 s VAL 163 Ca 0.41 -1.99 -0.40 0.00 -1.81 0.00 0.00 61.98 58.19 3ml4 s VAL 163 Cb -0.26 -1.78 -0.16 0.00 0.56 0.00 0.00 36.38 34.74 3ml4 s VAL 163 CO 0.32 -0.68 2.17 -2.65 -0.31 0.00 0.00 175.10 173.95 3ml4 n PRO 164 N -0.05 0.44 -1.77 4.82 -0.02 -1.26 -1.06 135.00 136.09 3ml4 n PRO 164 Ca -0.11 0.12 -0.16 0.00 -2.02 0.00 0.00 63.50 61.32 3ml4 n PRO 164 Cb 0.60 -1.90 -0.05 0.00 -0.02 0.00 0.00 33.50 32.13 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 8.55 -4.90 0.00 2.55 5.15 -1.26 -4.94 115.26 120.41 3ml4 n ASN 165 Ca 0.50 0.25 0.00 0.00 -0.60 0.00 0.00 54.58 54.73 3ml4 n ASN 165 Cb 0.07 -3.90 0.00 0.00 -0.53 0.00 0.00 39.78 35.43 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 -1.00 3.05 3.39 8.20 0.00 -0.22 -1.51 105.19 117.10 3ml4 n GLY 166 Ca -0.17 -0.76 -0.15 0.00 0.00 0.00 0.00 46.02 44.94 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 -2.94 -0.48 0.01 1.61 5.36 0.08 -2.81 117.98 118.81 3ml4 s PHE 167 Ca 0.00 0.99 0.03 0.00 -0.96 0.00 0.00 56.93 56.99 3ml4 s PHE 167 Cb 0.00 0.22 -0.01 0.00 -0.34 0.00 0.00 43.02 42.89 3ml4 s PHE 167 CO 0.00 -0.39 -0.10 0.42 -1.46 0.00 0.00 175.22 173.68 3ml4 s ILE 168 N -0.57 0.82 -0.07 3.12 1.01 -0.55 -1.12 121.20 123.85 3ml4 s ILE 168 Ca -0.07 -0.58 -0.06 0.00 0.00 0.00 0.00 60.65 59.95 3ml4 s ILE 168 Cb -0.03 -0.71 0.02 0.00 0.01 0.00 0.00 42.46 41.75 3ml4 s ILE 168 CO 0.04 0.13 0.18 0.72 0.00 0.00 0.00 174.94 176.01 3ml4 s PHE 169 N -0.43 -0.20 -0.16 3.97 -0.71 -1.07 -0.81 117.98 118.56 3ml4 s PHE 169 Ca 0.02 0.50 -0.05 0.00 -1.04 0.00 0.00 56.93 56.37 3ml4 s PHE 169 Cb -0.05 0.04 -0.03 0.00 -1.21 0.00 0.00 43.02 41.77 3ml4 s PHE 169 CO 0.00 -0.12 -0.01 -2.00 -1.34 0.00 0.00 175.22 171.76 3ml4 s GLU 170 N 0.35 3.73 0.02 1.99 2.12 -0.28 -1.27 118.70 125.36 3ml4 s GLU 170 Ca -0.02 -0.46 -0.17 0.00 0.36 0.00 0.00 54.97 54.68 3ml4 s GLU 170 Cb -0.03 -3.00 -0.06 0.00 0.26 0.00 0.00 34.13 31.30 3ml4 s GLU 170 CO -0.01 0.28 0.47 0.20 -0.54 0.00 0.00 175.26 175.66 3ml4 s GLY 171 N 0.28 2.55 0.89 -1.50 0.00 0.27 -2.01 107.32 107.81 3ml4 s GLY 171 Ca -0.01 -0.12 -0.12 0.00 0.00 0.00 0.00 44.72 44.47 3ml4 s GLY 171 CO 0.02 0.31 1.12 -0.32 0.00 0.00 0.00 173.10 174.23 3ml4 s GLY 172 N -0.97 1.59 0.33 0.20 0.00 -0.57 -1.54 107.32 106.36 3ml4 s GLY 172 Ca 0.26 -0.38 0.07 0.00 0.00 0.00 0.00 44.72 44.66 3ml4 s GLY 172 CO 0.15 0.14 1.85 -0.84 0.00 0.00 0.00 173.10 174.40 3ml4 h THR 173 N -1.45 0.84 -1.50 0.90 2.02 -1.95 -0.95 112.91 110.82 3ml4 h THR 173 Ca -0.50 -0.27 0.44 0.00 0.77 0.00 0.00 66.41 66.85 3ml4 h THR 173 Cb 1.31 -0.01 -0.08 0.00 -1.74 0.00 0.00 68.15 67.64 3ml4 h THR 173 CO 0.60 0.14 1.06 0.03 0.37 0.00 0.00 175.52 177.72 3ml4 h ARG 174 N 0.78 0.04 0.00 6.66 3.08 -1.92 0.12 114.38 123.14 3ml4 h ARG 174 Ca 0.48 -0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.52 3ml4 h ARG 174 Cb 0.68 -0.01 0.00 0.00 0.08 0.00 0.00 29.97 30.72 3ml4 h ARG 174 CO -0.24 0.03 0.00 0.00 -1.07 0.00 0.00 179.97 178.69 3ml4 n GLY 176 N -0.13 2.79 0.31 0.00 0.00 0.42 -2.48 105.19 106.10 3ml4 n GLY 176 Ca 0.00 0.08 0.15 0.00 0.00 0.00 0.00 46.02 46.25 3ml4 n GLY 176 CO 0.00 0.00 0.00 -1.82 0.00 0.00 0.00 173.32 171.50 3ml4 h TYR 177 N 0.00 0.00 -0.51 1.61 3.20 -1.93 -2.11 116.97 117.24 3ml4 h TYR 177 Ca 0.00 0.00 0.00 0.00 3.14 0.00 0.00 58.73 61.87 3ml4 h TYR 177 Cb 0.00 0.00 0.00 0.00 1.54 0.00 0.00 36.73 38.27 3ml4 h TYR 177 CO 0.00 0.00 0.00 0.91 -1.64 0.00 0.00 178.16 177.43 3ml4 n TRP 178 N -3.94 1.82 -2.09 -3.82 7.02 -1.04 -4.93 117.44 110.47 3ml4 n TRP 178 Ca -0.01 -0.76 -0.33 0.00 -1.02 0.00 0.00 57.50 55.38 3ml4 n TRP 178 Cb 0.20 -0.46 0.01 0.00 -2.42 0.00 0.00 31.31 28.63 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 -2.74 2.71 0.00 6.99 0.00 -0.79 -4.57 121.76 123.36 3ml4 s ALA 179 Ca 0.52 0.48 0.00 0.00 0.00 0.00 0.00 51.96 52.96 3ml4 s ALA 179 Cb 0.40 -3.26 0.00 0.00 0.00 0.00 0.00 23.12 20.26 3ml4 s ALA 179 CO 0.15 -0.81 0.00 0.41 0.00 0.00 0.00 175.76 175.51 3ml4 n GLY 180 N -0.71 0.40 3.80 0.00 0.00 -0.59 -4.84 105.19 103.26 3ml4 n GLY 180 Ca 0.09 -2.31 -0.38 0.00 0.00 0.00 0.00 46.02 43.43 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 -0.71 5.10 -0.00 1.61 1.01 -1.26 0.97 120.40 127.10 3ml4 s VAL 181 Ca 0.00 0.82 0.05 0.00 0.00 0.00 0.00 61.98 62.85 3ml4 s VAL 181 Cb 0.00 -3.72 -0.01 0.00 0.00 0.00 0.00 36.38 32.65 3ml4 s VAL 181 CO 0.00 0.51 -0.15 -0.36 0.00 0.00 0.00 175.10 175.10 3ml4 s PHE 182 N -0.56 1.34 -0.07 5.22 0.40 -0.40 -4.92 117.98 118.99 3ml4 s PHE 182 Ca 0.23 -0.26 0.05 0.00 -0.60 0.00 0.00 56.93 56.34 3ml4 s PHE 182 Cb -0.16 -0.85 -0.02 0.00 0.51 0.00 0.00 43.02 42.50 3ml4 s PHE 182 CO 0.12 -0.01 -0.20 -0.06 0.70 0.00 0.00 175.22 175.76 3ml4 s PHE 183 N -0.41 2.56 -0.03 0.36 0.08 -1.26 -2.61 117.98 116.67 3ml4 s PHE 183 Ca 0.05 -0.55 0.03 0.00 0.12 0.00 0.00 56.93 56.58 3ml4 s PHE 183 Cb -0.06 -1.64 0.00 0.00 -0.57 0.00 0.00 43.02 40.75 3ml4 s PHE 183 CO -0.00 -0.11 -0.09 -0.51 -0.10 0.00 0.00 175.22 174.41 3ml4 s LEU 184 N -0.25 1.80 -0.09 -0.37 1.43 -0.27 -2.64 118.68 118.29 3ml4 s LEU 184 Ca -0.00 -0.20 -0.17 0.00 -1.03 0.00 0.00 54.13 52.74 3ml4 s LEU 184 Cb -0.13 -0.57 -0.05 0.00 0.03 0.00 0.00 46.19 45.47 3ml4 s LEU 184 CO 0.03 0.07 0.43 -0.44 0.23 0.00 0.00 176.35 176.67 3ml4 s SER 185 N 0.17 6.68 -0.22 2.29 0.01 0.25 -0.74 113.70 122.14 3ml4 s SER 185 Ca -0.03 0.81 -0.31 0.00 1.31 0.00 0.00 55.95 57.73 3ml4 s SER 185 Cb -0.09 -2.26 0.16 0.00 0.21 0.00 0.00 66.02 64.04 3ml4 s SER 185 CO 0.01 0.11 1.21 -0.55 0.41 0.00 0.00 173.24 174.42 3ml4 s SER 186 N 0.12 -0.16 0.00 2.44 0.15 -0.57 -1.29 113.70 114.39 3ml4 s SER 186 Ca 0.24 0.12 0.27 0.00 0.70 0.00 0.00 55.95 57.28 3ml4 s SER 186 Cb -0.15 0.14 0.87 0.00 -1.71 0.00 0.00 66.02 65.17 3ml4 s SER 186 CO 0.10 -0.18 1.64 0.00 1.20 0.00 0.00 173.24 176.00 3ml4 n ALA 187 N 0.38 2.76 -1.34 5.45 0.00 -1.26 -2.96 120.51 123.54 3ml4 n ALA 187 Ca -0.03 -0.45 -0.08 0.00 0.00 0.00 0.00 53.44 52.87 3ml4 n ALA 187 Cb 0.58 -1.12 0.21 0.00 0.00 0.00 0.00 19.45 19.12 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 -0.01 2.15 -0.10 0.00 1.02 -1.26 -4.72 120.64 117.71 3ml4 n GLU 188 Ca 0.16 -3.11 -0.10 0.00 -0.02 0.00 0.00 57.16 54.09 3ml4 n GLU 188 Cb 0.37 -1.94 -0.03 0.00 -0.02 0.00 0.00 31.44 29.83 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 1.17 0.55 1.44 0.62 0.00 -1.75 -2.94 103.07 102.15 3ml4 h GLY 189 Ca 0.31 -0.36 -0.08 0.00 0.00 0.00 0.00 47.33 47.20 3ml4 h GLY 189 CO 0.58 0.34 -0.07 0.83 0.00 0.00 0.00 176.54 178.22 3ml4 h GLU 190 N 0.33 0.68 -1.16 4.80 5.08 -1.84 -0.13 114.58 122.34 3ml4 h GLU 190 Ca 0.09 -0.19 0.00 0.00 -1.00 0.00 0.00 59.36 58.26 3ml4 h GLU 190 Cb 0.34 -0.07 0.00 0.00 0.50 0.00 0.00 28.75 29.52 3ml4 h GLU 190 CO 0.01 0.74 0.00 0.94 -1.00 0.00 0.00 179.01 179.69 3ml4 n GLN 191 N -4.20 0.31 0.00 2.33 7.27 -1.11 -2.41 117.38 119.56 3ml4 n GLN 191 Ca 0.02 0.00 0.00 0.00 0.07 0.00 0.00 57.00 57.09 3ml4 n GLN 191 Cb 0.32 -1.27 0.00 0.00 2.41 0.00 0.00 30.24 31.70 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 0.65 0.00 -0.22 1.69 2.88 -0.06 -2.50 113.62 116.06 3ml4 n SER 193 Ca 0.00 0.00 -0.06 0.00 -1.33 0.00 0.00 58.87 57.48 3ml4 n SER 193 Cb 0.13 0.00 0.10 0.00 -0.75 0.00 0.00 64.21 63.69 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 1.08 -0.11 0.66 3.57 -1.74 -0.30 116.94 120.10 3ml4 h PHE 194 Ca 0.00 -0.11 -0.01 0.00 3.53 0.00 0.00 57.97 61.38 3ml4 h PHE 194 Cb 0.00 -0.31 -0.00 0.00 2.79 0.00 0.00 35.95 38.42 3ml4 h PHE 194 CO 0.00 0.88 0.03 1.25 -2.23 0.00 0.00 178.31 178.24 3ml4 h LEU 195 N 1.00 0.17 -0.84 0.59 5.85 -1.77 -1.37 115.31 118.92 3ml4 h LEU 195 Ca 0.21 -0.21 0.02 0.00 0.84 0.00 0.00 57.88 58.74 3ml4 h LEU 195 Cb 0.33 -0.04 -0.04 0.00 0.37 0.00 0.00 40.66 41.27 3ml4 h LEU 195 CO -0.00 0.33 0.55 -0.26 -0.34 0.00 0.00 178.44 178.73 3ml4 h PHE 196 N -0.01 1.05 -0.19 1.25 -1.00 -1.83 -0.83 116.94 115.38 3ml4 h PHE 196 Ca 0.04 0.03 0.04 0.00 2.81 0.00 0.00 57.97 60.88 3ml4 h PHE 196 Cb 0.23 -0.35 -0.04 0.00 3.61 0.00 0.00 35.95 39.40 3ml4 h PHE 196 CO 0.00 0.64 -0.04 -0.44 -1.61 0.00 0.00 178.31 176.86 3ml4 h ASP 197 N 1.12 -0.16 0.42 2.17 3.32 -0.90 -2.19 116.42 120.20 3ml4 h ASP 197 Ca 0.32 0.05 -0.02 0.00 0.02 0.00 0.00 57.03 57.40 3ml4 h ASP 197 Cb -0.09 0.11 0.00 0.00 0.22 0.00 0.00 39.33 39.57 3ml4 h ASP 197 CO -0.08 -0.06 -0.20 0.00 -1.72 0.00 0.00 179.24 177.18 3ml4 h ILE 199 N -0.68 0.92 0.00 0.00 5.03 -1.03 0.20 117.51 121.94 3ml4 h ILE 199 Ca -0.06 -0.04 0.00 0.00 -0.12 0.00 0.00 64.86 64.64 3ml4 h ILE 199 Cb 0.50 0.79 0.00 0.00 -3.03 0.00 0.00 36.82 35.07 3ml4 h ILE 199 CO 0.10 0.02 0.00 1.33 -0.68 0.00 0.00 178.15 178.92 3ml4 n VAL 200 N -5.08 1.10 0.14 1.67 0.24 -0.83 -1.77 118.33 113.81 3ml4 n VAL 200 Ca -0.03 0.30 0.07 0.00 -2.04 0.00 0.00 64.34 62.64 3ml4 n VAL 200 Cb 0.09 -1.14 0.13 0.00 -1.47 0.00 0.00 33.84 31.45 3ml4 n VAL 200 CO 0.00 0.00 0.00 0.54 -2.14 0.00 0.00 176.83 175.23 3ml4 n ARG 201 N -1.69 1.95 -0.82 7.34 1.74 -0.68 -4.98 116.66 119.51 3ml4 n ARG 201 Ca 0.02 -1.78 0.00 0.00 -0.77 0.00 0.00 57.85 55.33 3ml4 n ARG 201 Cb 0.15 -1.30 0.00 0.00 -1.02 0.00 0.00 32.46 30.30 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 0.75 0.55 3.59 -0.13 0.00 -0.73 -5.04 105.19 104.18 3ml4 n GLY 202 Ca 0.11 -0.35 -0.35 0.00 0.00 0.00 0.00 46.02 45.43 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 4.58 -0.11 -0.61 1.01 0.61 -1.98 121.20 122.70 3ml4 s ILE 203 Ca 0.00 -0.11 -0.21 0.00 0.00 0.00 0.00 60.65 60.33 3ml4 s ILE 203 Cb 0.00 -3.07 -0.04 0.00 0.01 0.00 0.00 42.46 39.37 3ml4 s ILE 203 CO 0.00 0.45 0.61 -0.55 0.00 0.00 0.00 174.94 175.45 3ml4 s SER 204 N 0.55 6.82 0.55 3.58 0.15 0.47 -2.92 113.70 122.91 3ml4 s SER 204 Ca 0.02 0.99 0.23 0.00 0.70 0.00 0.00 55.95 57.89 3ml4 s SER 204 Cb -0.13 -2.36 1.52 0.00 -1.71 0.00 0.00 66.02 63.34 3ml4 s SER 204 CO 0.01 -0.10 2.18 -0.65 1.20 0.00 0.00 173.24 175.88 3ml4 h PRO 205 N 6.88 0.00 0.00 5.44 0.11 -1.94 0.12 132.00 142.61 3ml4 h PRO 205 Ca -0.39 0.00 -0.40 0.00 0.11 0.00 0.00 66.00 65.32 3ml4 h PRO 205 Cb 1.18 0.00 -0.06 0.00 0.11 0.00 0.00 31.00 32.23 3ml4 h PRO 205 CO 0.76 0.00 -2.41 -2.37 -0.21 0.00 0.00 178.00 173.77 3ml4 n THR 206 N -4.21 1.39 1.10 -1.15 5.66 -1.26 -4.61 114.28 111.20 3ml4 n THR 206 Ca -0.02 -0.43 0.12 0.00 -3.05 0.00 0.00 64.05 60.67 3ml4 n THR 206 Cb 0.14 -1.64 0.19 0.00 -1.55 0.00 0.00 70.33 67.47 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 -3.76 0.60 0.00 1.09 5.02 -1.20 -5.07 118.16 114.84 3ml4 n LYS 207 Ca -0.47 -0.41 0.00 0.00 -2.02 0.00 0.00 58.31 55.40 3ml4 n LYS 207 Cb 0.90 -1.49 0.00 0.00 -0.02 0.00 0.00 35.03 34.42 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 1.42 -0.66 3.58 0.72 0.00 0.41 -4.88 105.19 105.78 3ml4 n GLY 208 Ca 0.09 -1.14 -0.45 0.00 0.00 0.00 0.00 46.02 44.52 3ml4 n GLY 208 CO 0.00 0.00 0.00 -1.05 0.00 0.00 0.00 173.32 172.27 3ml4 n PRO 209 N 0.00 1.25 0.00 1.61 -0.02 -1.26 -0.40 135.00 136.18 3ml4 n PRO 209 Ca 0.00 0.44 0.07 0.00 -2.02 0.00 0.00 63.50 61.99 3ml4 n PRO 209 Cb 0.00 -1.78 0.42 0.00 -0.02 0.00 0.00 33.50 32.12 3ml4 n PRO 209 CO 0.00 0.00 0.00 1.19 1.98 0.00 0.00 175.50 178.67