#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3ml4 s GLU 3 N 0.00 4.28 0.72 -0.78 2.12 -1.26 -5.00 118.70 118.78 3ml4 s GLU 3 Ca 0.00 1.99 -0.11 0.00 0.36 0.00 0.00 54.97 57.21 3ml4 s GLU 3 Cb 0.00 -3.57 0.02 0.00 0.26 0.00 0.00 34.13 30.84 3ml4 s GLU 3 CO 0.00 -0.58 1.07 0.00 -0.54 0.00 0.00 175.26 175.21 3ml4 s ALA 4 N 2.40 2.57 0.02 6.30 0.00 -1.26 -5.09 121.76 126.71 3ml4 s ALA 4 Ca 0.64 0.01 0.02 0.00 0.00 0.00 0.00 51.96 52.63 3ml4 s ALA 4 Cb -0.32 -3.16 -0.02 0.00 0.00 0.00 0.00 23.12 19.63 3ml4 s ALA 4 CO 0.27 -1.35 -0.06 0.00 0.00 0.00 0.00 175.76 174.62 3ml4 s ALA 5 N -3.07 0.44 0.07 0.00 0.00 -1.26 -4.81 121.76 113.13 3ml4 s ALA 5 Ca 0.59 -0.56 -0.10 0.00 0.00 0.00 0.00 51.96 51.89 3ml4 s ALA 5 Cb -0.14 0.02 -0.26 0.00 0.00 0.00 0.00 23.12 22.74 3ml4 s ALA 5 CO 0.55 -0.00 1.14 1.37 0.00 0.00 0.00 175.76 178.81 3ml4 h LEU 6 N 5.01 0.70 -7.69 0.00 8.10 -1.30 -3.46 115.31 116.67 3ml4 h LEU 6 Ca -0.33 -0.67 -0.14 0.00 0.11 0.00 0.00 57.88 56.86 3ml4 h LEU 6 Cb 1.20 -0.22 -0.21 0.00 -0.44 0.00 0.00 40.66 40.99 3ml4 h LEU 6 CO 0.44 1.49 -0.46 0.68 -4.11 0.00 0.00 178.44 176.48 3ml4 s VAL 7 N -2.91 0.07 -0.01 0.15 -7.23 -1.14 -4.99 120.40 104.35 3ml4 s VAL 7 Ca -0.07 -0.59 -0.13 0.00 -1.81 0.00 0.00 61.98 59.38 3ml4 s VAL 7 Cb 0.06 -0.45 0.02 0.00 0.56 0.00 0.00 36.38 36.58 3ml4 s VAL 7 CO 0.91 -0.32 0.27 -1.83 -0.31 0.00 0.00 175.10 173.82 3ml4 s GLU 8 N -1.23 0.65 0.00 4.82 -1.05 -1.26 -1.36 118.70 119.27 3ml4 s GLU 8 Ca -0.13 -0.27 0.00 0.00 -0.15 0.00 0.00 54.97 54.42 3ml4 s GLU 8 Cb -0.07 0.28 0.00 0.00 -0.44 0.00 0.00 34.13 33.91 3ml4 s GLU 8 CO 0.02 -0.18 0.00 0.41 0.95 0.00 0.00 175.26 176.46 3ml4 n GLY 9 N 1.24 -1.68 3.68 -3.83 0.00 -1.01 -5.01 105.19 98.58 3ml4 n GLY 9 Ca -0.22 -1.10 -0.41 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 -1.51 4.34 -0.01 1.61 2.00 -1.26 -1.44 119.66 123.39 3ml4 s GLN 10 Ca 0.00 0.91 -0.05 0.00 -2.00 0.00 0.00 55.36 54.23 3ml4 s GLN 10 Cb 0.00 -3.53 0.00 0.00 0.80 0.00 0.00 33.01 30.28 3ml4 s GLN 10 CO 0.00 -0.17 0.10 0.08 -0.50 0.00 0.00 175.29 174.80 3ml4 s VAL 11 N 1.61 0.06 0.24 1.34 1.01 -1.03 -4.83 120.40 118.81 3ml4 s VAL 11 Ca 0.37 -0.46 -0.15 0.00 0.00 0.00 0.00 61.98 61.73 3ml4 s VAL 11 Cb -0.17 -0.30 -0.08 0.00 0.00 0.00 0.00 36.38 35.83 3ml4 s VAL 11 CO 0.14 -0.26 0.66 -0.54 0.00 0.00 0.00 175.10 175.11 3ml4 s LYS 12 N -0.84 4.04 0.14 2.72 1.02 0.86 -2.11 119.74 125.56 3ml4 s LYS 12 Ca -0.09 0.62 0.00 0.00 0.02 0.00 0.00 55.97 56.52 3ml4 s LYS 12 Cb -0.05 -2.70 -0.04 0.00 -0.52 0.00 0.00 37.83 34.51 3ml4 s LYS 12 CO 0.01 0.32 0.02 -0.51 -0.92 0.00 0.00 175.35 174.26 3ml4 s LEU 13 N -2.45 2.03 0.16 3.17 1.43 -0.38 -1.52 118.68 121.13 3ml4 s LEU 13 Ca 0.46 -1.16 0.11 0.00 -1.03 0.00 0.00 54.13 52.52 3ml4 s LEU 13 Cb -0.13 0.13 -0.04 0.00 0.03 0.00 0.00 46.19 46.18 3ml4 s LEU 13 CO 0.19 -0.64 -0.26 -0.13 0.23 0.00 0.00 176.35 175.75 3ml4 s ARG 14 N -3.97 1.46 0.00 1.70 0.52 -1.26 -1.54 118.95 115.86 3ml4 s ARG 14 Ca 0.21 -1.43 0.00 0.00 -0.52 0.00 0.00 55.73 53.99 3ml4 s ARG 14 Cb 0.07 -1.88 0.00 0.00 0.52 0.00 0.00 34.95 33.66 3ml4 s ARG 14 CO 0.01 0.43 0.00 0.36 0.02 0.00 0.00 175.30 176.11 3ml4 n LYS 18 N 0.61 0.00 -3.54 3.54 -0.00 -1.26 -4.94 118.16 112.57 3ml4 n LYS 18 Ca -0.15 0.00 -0.34 0.00 -0.00 0.00 0.00 58.31 57.82 3ml4 n LYS 18 Cb 0.54 0.00 -0.05 0.00 -0.00 0.00 0.00 35.03 35.52 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 3.55 -0.05 5.58 0.52 -1.26 -5.10 118.94 122.19 3ml4 s TRP 19 Ca 0.00 0.81 0.00 0.00 0.02 0.00 0.00 56.10 56.93 3ml4 s TRP 19 Cb 0.00 -2.18 0.02 0.00 -1.15 0.00 0.00 33.47 30.16 3ml4 s TRP 19 CO 0.00 0.47 -0.02 0.15 0.02 0.00 0.00 176.95 177.57 3ml4 s LYS 20 N -2.12 0.61 0.08 4.98 -0.14 -0.59 -4.93 119.74 117.64 3ml4 s LYS 20 Ca 0.36 0.01 -0.27 0.00 -1.36 0.00 0.00 55.97 54.72 3ml4 s LYS 20 Cb -0.14 -0.77 -0.06 0.00 -1.68 0.00 0.00 37.83 35.18 3ml4 s LYS 20 CO 0.19 -0.16 0.83 0.45 -0.76 0.00 0.00 175.35 175.90 3ml4 s SER 21 N 1.24 7.33 0.01 2.83 0.15 -1.26 -1.25 113.70 122.75 3ml4 s SER 21 Ca -0.06 1.58 -0.28 0.00 0.70 0.00 0.00 55.95 57.89 3ml4 s SER 21 Cb -0.14 -2.51 0.07 0.00 -1.71 0.00 0.00 66.02 61.74 3ml4 s SER 21 CO -0.02 0.02 0.68 -0.13 1.20 0.00 0.00 173.24 174.99 3ml4 s ARG 22 N -0.20 1.10 -0.20 5.44 0.52 -0.90 -4.98 118.95 119.74 3ml4 s ARG 22 Ca 0.41 0.00 -0.29 0.00 -0.52 0.00 0.00 55.73 55.33 3ml4 s ARG 22 Cb -0.22 0.51 0.00 0.00 0.52 0.00 0.00 34.95 35.77 3ml4 s ARG 22 CO 0.26 -0.40 1.07 -0.46 0.02 0.00 0.00 175.30 175.79 3ml4 s TRP 23 N -2.07 3.30 -0.13 -0.53 -0.11 -0.82 -2.46 118.94 116.12 3ml4 s TRP 23 Ca -0.06 1.42 -0.02 0.00 1.22 0.00 0.00 56.10 58.66 3ml4 s TRP 23 Cb -0.00 -3.29 -0.02 0.00 -1.50 0.00 0.00 33.47 28.65 3ml4 s TRP 23 CO 0.02 -0.62 -0.07 -1.17 -4.62 0.00 0.00 176.95 170.49 3ml4 s LEU 24 N 3.03 3.10 -0.20 5.86 2.96 -0.52 -1.10 118.68 131.80 3ml4 s LEU 24 Ca 0.46 -0.16 -0.03 0.00 -0.22 0.00 0.00 54.13 54.18 3ml4 s LEU 24 Cb -0.17 -1.72 -0.01 0.00 0.50 0.00 0.00 46.19 44.79 3ml4 s LEU 24 CO 0.09 0.20 -0.06 -0.69 -1.32 0.00 0.00 176.35 174.57 3ml4 s VAL 25 N 0.16 3.29 -0.15 1.68 1.01 0.11 -2.41 120.40 124.09 3ml4 s VAL 25 Ca -0.03 -0.53 -0.02 0.00 0.00 0.00 0.00 61.98 61.39 3ml4 s VAL 25 Cb -0.14 -2.47 -0.02 0.00 0.00 0.00 0.00 36.38 33.75 3ml4 s VAL 25 CO 0.03 0.45 -0.08 -0.76 0.00 0.00 0.00 175.10 174.74 3ml4 s LEU 26 N 1.23 2.98 0.01 3.92 1.43 -0.46 -0.11 118.68 127.68 3ml4 s LEU 26 Ca 0.03 -0.24 -0.15 0.00 -1.03 0.00 0.00 54.13 52.74 3ml4 s LEU 26 Cb -0.14 -1.70 0.02 0.00 0.03 0.00 0.00 46.19 44.40 3ml4 s LEU 26 CO -0.02 0.16 0.32 0.00 0.23 0.00 0.00 176.35 177.04 3ml4 s ARG 27 N 0.41 0.76 0.04 1.70 1.70 -0.91 -0.70 118.95 121.95 3ml4 s ARG 27 Ca -0.07 -0.32 -0.31 0.00 -0.47 0.00 0.00 55.73 54.56 3ml4 s ARG 27 Cb -0.15 0.33 -0.06 0.00 -0.57 0.00 0.00 34.95 34.50 3ml4 s ARG 27 CO 0.04 -0.23 1.32 0.15 -1.08 0.00 0.00 175.30 175.50 3ml4 s LYS 28 N -1.92 4.34 0.52 3.89 1.02 -1.26 0.08 119.74 126.41 3ml4 s LYS 28 Ca -0.09 1.90 0.18 0.00 0.02 0.00 0.00 55.97 57.98 3ml4 s LYS 28 Cb -0.03 -3.42 1.32 0.00 -0.52 0.00 0.00 37.83 35.18 3ml4 s LYS 28 CO 0.01 -0.43 2.14 -1.35 -0.92 0.00 0.00 175.35 174.79 3ml4 h PRO 29 N 7.22 0.00 -3.92 -1.68 0.11 -1.92 -3.44 132.00 128.37 3ml4 h PRO 29 Ca -0.40 0.00 -0.09 0.00 0.11 0.00 0.00 66.00 65.62 3ml4 h PRO 29 Cb 1.19 0.00 -0.14 0.00 0.11 0.00 0.00 31.00 32.16 3ml4 h PRO 29 CO 0.86 0.04 -0.45 -1.54 -0.21 0.00 0.00 178.00 176.70 3ml4 s SER 30 N -6.88 0.22 0.28 -2.05 1.04 -1.26 -5.05 113.70 100.00 3ml4 s SER 30 Ca -0.05 -0.74 0.20 0.00 0.48 0.00 0.00 55.95 55.84 3ml4 s SER 30 Cb 0.16 0.30 1.04 0.00 0.10 0.00 0.00 66.02 67.63 3ml4 s SER 30 CO 0.65 -0.69 1.61 -0.81 0.98 0.00 0.00 173.24 174.98 3ml4 n PRO 31 N -0.01 0.13 -2.57 4.02 -0.04 -1.26 -2.45 135.00 132.83 3ml4 n PRO 31 Ca -0.15 0.59 -0.17 0.00 -0.04 0.00 0.00 63.50 63.74 3ml4 n PRO 31 Cb 0.62 -1.91 0.02 0.00 -0.04 0.00 0.00 33.50 32.19 3ml4 n PRO 31 CO 0.00 0.00 0.00 0.28 -0.04 0.00 0.00 175.50 175.74 3ml4 n VAL 32 N -2.18 1.64 -3.93 0.52 0.31 -1.26 -5.09 118.33 108.34 3ml4 n VAL 32 Ca -0.01 -3.89 -0.36 0.00 -0.01 0.00 0.00 64.34 60.08 3ml4 n VAL 32 Cb 0.06 -0.19 -0.08 0.00 -0.91 0.00 0.00 33.84 32.72 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 -3.35 3.65 -1.67 3.52 0.00 -1.02 -4.93 121.76 117.96 3ml4 s ALA 33 Ca 0.37 -0.70 0.28 0.00 0.00 0.00 0.00 51.96 51.91 3ml4 s ALA 33 Cb 0.43 -1.95 1.12 0.00 0.00 0.00 0.00 23.12 22.72 3ml4 s ALA 33 CO -0.06 0.40 1.79 -0.25 0.00 0.00 0.00 175.76 177.64 3ml4 n ASP 34 N 2.74 0.59 -4.96 0.00 8.00 -1.26 -4.85 116.55 116.80 3ml4 n ASP 34 Ca -0.18 -0.64 -0.22 0.00 0.71 0.00 0.00 54.79 54.47 3ml4 n ASP 34 Cb 0.53 -0.03 0.00 0.00 -0.02 0.00 0.00 41.12 41.60 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 -4.35 1.67 0.00 0.00 1.43 -0.83 -4.40 118.68 112.20 3ml4 s LEU 36 Ca 0.45 -0.30 0.00 0.00 -1.03 0.00 0.00 54.13 53.24 3ml4 s LEU 36 Cb -0.10 -0.83 0.00 0.00 0.03 0.00 0.00 46.19 45.29 3ml4 s LEU 36 CO 0.35 0.04 0.00 -0.11 0.23 0.00 0.00 176.35 176.86 3ml4 n LEU 37 N 3.75 0.00 0.00 1.79 7.94 0.11 -1.08 117.00 129.51 3ml4 n LEU 37 Ca -0.22 0.00 0.00 0.00 -1.11 0.00 0.00 56.01 54.68 3ml4 n LEU 37 Cb 0.52 0.00 0.00 0.00 0.53 0.00 0.00 43.42 44.47 3ml4 n LEU 37 CO 0.25 -0.35 0.00 0.18 -1.11 0.00 0.00 177.39 176.37 3ml4 n LEU 39 N 0.00 0.00 -4.49 -1.96 4.77 0.85 -2.14 117.00 114.03 3ml4 n LEU 39 Ca 0.00 0.00 -0.35 0.00 -0.03 0.00 0.00 56.01 55.63 3ml4 n LEU 39 Cb 0.00 0.00 -0.12 0.00 -2.33 0.00 0.00 43.42 40.97 3ml4 n LEU 39 CO 0.00 0.00 -0.31 -0.69 -1.33 0.00 0.00 177.39 175.06 3ml4 s VAL 40 N 0.00 4.19 0.24 4.08 1.01 -0.78 0.09 120.40 129.24 3ml4 s VAL 40 Ca 0.00 -0.23 0.10 0.00 0.00 0.00 0.00 61.98 61.84 3ml4 s VAL 40 Cb 0.00 -2.90 -0.04 0.00 0.00 0.00 0.00 36.38 33.44 3ml4 s VAL 40 CO 0.00 0.42 -0.05 -0.31 0.00 0.00 0.00 175.10 175.16 3ml4 s TYR 41 N 0.92 2.63 0.14 5.22 1.51 -0.26 -1.09 117.35 126.42 3ml4 s TYR 41 Ca 0.02 -0.23 -0.14 0.00 -1.01 0.00 0.00 57.07 55.71 3ml4 s TYR 41 Cb -0.14 -1.19 0.01 0.00 -0.11 0.00 0.00 41.96 40.52 3ml4 s TYR 41 CO 0.02 0.60 1.61 1.57 -1.11 0.00 0.00 175.55 178.25 3ml4 h LYS 42 N 2.21 0.76 -4.10 -0.62 -0.00 -1.95 -2.18 116.57 110.69 3ml4 h LYS 42 Ca -0.44 -0.21 -0.22 0.00 -0.00 0.00 0.00 60.65 59.78 3ml4 h LYS 42 Cb 1.24 -0.08 -0.10 0.00 -0.00 0.00 0.00 32.23 33.29 3ml4 h LYS 42 CO 0.59 0.79 -0.26 0.16 -0.00 0.00 0.00 179.45 180.73 3ml4 s ASP 43 N -6.18 0.53 0.34 7.07 1.47 -1.26 -4.01 116.67 114.62 3ml4 s ASP 43 Ca -0.13 -1.32 0.05 0.00 1.18 0.00 0.00 52.55 52.33 3ml4 s ASP 43 Cb 0.11 0.59 0.62 0.00 -0.34 0.00 0.00 42.92 43.90 3ml4 s ASP 43 CO 0.80 -1.16 1.88 0.50 0.68 0.00 0.00 175.17 177.86 3ml4 h LYS 44 N 2.24 0.49 -0.15 2.11 3.64 -1.94 -3.21 116.57 119.76 3ml4 h LYS 44 Ca -0.29 -0.11 -0.01 0.00 -1.27 0.00 0.00 60.65 58.98 3ml4 h LYS 44 Cb 1.24 -0.07 -0.01 0.00 -0.41 0.00 0.00 32.23 32.99 3ml4 h LYS 44 CO 0.40 0.53 0.07 0.00 -2.27 0.00 0.00 179.45 178.18 3ml4 h GLU 46 N 0.11 0.46 0.05 0.00 5.08 -1.96 0.75 114.58 119.06 3ml4 h GLU 46 Ca 0.05 -0.03 -0.21 0.00 -1.00 0.00 0.00 59.36 58.17 3ml4 h GLU 46 Cb 0.12 -0.10 0.02 0.00 0.50 0.00 0.00 28.75 29.29 3ml4 h GLU 46 CO -0.01 0.30 -0.84 -0.09 -1.00 0.00 0.00 179.01 177.37 3ml4 h ARG 47 N 0.47 0.48 -0.25 2.33 9.65 -1.43 -1.58 114.38 124.06 3ml4 h ARG 47 Ca 0.49 -0.59 0.02 0.00 -1.10 0.00 0.00 59.98 58.80 3ml4 h ARG 47 Cb 1.12 0.18 -0.03 0.00 -1.39 0.00 0.00 29.97 29.85 3ml4 h ARG 47 CO -0.21 1.22 0.09 0.77 2.80 0.00 0.00 179.97 184.64 3ml4 h SER 48 N 0.01 0.11 0.00 -3.80 0.02 0.19 -1.04 113.55 109.03 3ml4 h SER 48 Ca -0.12 0.02 0.00 0.00 -0.84 0.00 0.00 61.79 60.85 3ml4 h SER 48 Cb 1.56 0.01 0.00 0.00 0.14 0.00 0.00 62.40 64.11 3ml4 h SER 48 CO 0.16 0.09 0.00 0.29 -1.14 0.00 0.00 176.83 176.24 3ml4 n LYS 49 N -5.03 0.67 -3.82 3.45 4.01 0.24 -4.88 118.16 112.81 3ml4 n LYS 49 Ca -0.02 0.00 -0.28 0.00 -0.51 0.00 0.00 58.31 57.50 3ml4 n LYS 49 Cb 0.08 -1.36 0.04 0.00 -0.51 0.00 0.00 35.03 33.28 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 0.29 -0.49 3.89 0.72 0.00 -0.40 -4.98 105.19 104.23 3ml4 n GLY 50 Ca 0.12 0.20 -0.29 0.00 0.00 0.00 0.00 46.02 46.05 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 -7.23 3.19 0.07 0.99 0.05 -0.61 -5.02 118.68 110.12 3ml4 s LEU 51 Ca 0.58 1.07 -0.31 0.00 0.05 0.00 0.00 54.13 55.53 3ml4 s LEU 51 Cb -0.28 -3.97 -0.07 0.00 -2.05 0.00 0.00 46.19 39.82 3ml4 s LEU 51 CO 0.81 -1.02 1.37 -0.13 -0.55 0.00 0.00 176.35 176.83 3ml4 s ARG 52 N -5.12 4.32 0.76 1.48 0.52 -1.26 -4.81 118.95 114.84 3ml4 s ARG 52 Ca 0.54 2.00 -0.16 0.00 -0.52 0.00 0.00 55.73 57.60 3ml4 s ARG 52 Cb -0.11 -3.37 -0.02 0.00 0.52 0.00 0.00 34.95 31.97 3ml4 s ARG 52 CO 0.50 -0.46 0.55 -0.85 0.02 0.00 0.00 175.30 175.06 3ml4 n GLU 53 N 4.44 0.21 0.02 3.54 0.00 -1.26 -4.94 120.64 122.65 3ml4 n GLU 53 Ca 0.12 0.12 -0.11 0.00 0.00 0.00 0.00 57.16 57.29 3ml4 n GLU 53 Cb 0.43 -1.87 0.03 0.00 0.00 0.00 0.00 31.44 30.03 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 -0.57 0.54 -3.32 3.44 -0.00 -1.48 -3.47 114.38 109.51 3ml4 h ARG 54 Ca -0.45 -0.39 -0.09 0.00 -0.00 0.00 0.00 59.98 59.05 3ml4 h ARG 54 Cb 1.34 0.06 -0.17 0.00 -0.00 0.00 0.00 29.97 31.20 3ml4 h ARG 54 CO 0.41 1.01 -0.25 -1.54 -0.00 0.00 0.00 179.97 179.60 3ml4 s SER 55 N -6.96 -0.12 0.05 0.08 1.04 -1.16 -5.04 113.70 101.59 3ml4 s SER 55 Ca -0.07 -0.21 0.02 0.00 0.48 0.00 0.00 55.95 56.17 3ml4 s SER 55 Cb 0.11 0.36 -0.03 0.00 0.10 0.00 0.00 66.02 66.56 3ml4 s SER 55 CO 0.85 -0.62 -0.07 -0.94 0.98 0.00 0.00 173.24 173.43 3ml4 s SER 56 N -2.10 0.92 -0.16 7.02 1.04 -1.26 -1.87 113.70 117.28 3ml4 s SER 56 Ca -0.04 -0.66 -0.22 0.00 0.48 0.00 0.00 55.95 55.51 3ml4 s SER 56 Cb -0.01 0.05 0.06 0.00 0.10 0.00 0.00 66.02 66.22 3ml4 s SER 56 CO -0.04 -0.27 0.58 -0.22 0.98 0.00 0.00 173.24 174.27 3ml4 s LEU 57 N -1.93 -0.21 -0.21 2.42 2.96 -1.26 -5.03 118.68 115.42 3ml4 s LEU 57 Ca -0.05 0.97 0.00 0.00 -0.22 0.00 0.00 54.13 54.83 3ml4 s LEU 57 Cb -0.06 2.04 0.02 0.00 0.50 0.00 0.00 46.19 48.69 3ml4 s LEU 57 CO -0.01 -0.31 -0.14 -0.89 -1.32 0.00 0.00 176.35 173.68 3ml4 s THR 58 N -0.17 2.42 -0.46 3.68 2.01 -1.26 -4.30 115.64 117.55 3ml4 s THR 58 Ca -0.04 -0.98 -0.22 0.00 0.31 0.00 0.00 61.69 60.76 3ml4 s THR 58 Cb -0.03 -2.12 0.03 0.00 0.01 0.00 0.00 72.50 70.38 3ml4 s THR 58 CO 0.03 0.39 0.74 -0.76 -0.69 0.00 0.00 174.62 174.33 3ml4 s LEU 59 N 1.30 4.36 -0.04 4.42 1.43 -0.24 -4.93 118.68 124.98 3ml4 s LEU 59 Ca 0.02 -0.24 0.10 0.00 -1.03 0.00 0.00 54.13 52.98 3ml4 s LEU 59 Cb -0.15 -2.85 0.28 0.00 0.03 0.00 0.00 46.19 43.50 3ml4 s LEU 59 CO -0.09 -0.90 1.23 -1.84 0.23 0.00 0.00 176.35 174.98 3ml4 n GLU 60 N 6.60 2.80 -2.80 1.70 0.28 -1.26 -1.96 120.64 126.00 3ml4 n GLU 60 Ca 0.01 -2.12 -0.01 0.00 -0.16 0.00 0.00 57.16 54.87 3ml4 n GLU 60 Cb 0.48 -1.34 0.06 0.00 1.43 0.00 0.00 31.44 32.07 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 -0.03 1.18 -4.72 -1.84 5.75 -1.26 -4.87 116.55 110.76 3ml4 n ASP 61 Ca 0.11 -2.10 -0.42 0.00 -0.01 0.00 0.00 54.79 52.37 3ml4 n ASP 61 Cb 0.49 -0.34 -0.03 0.00 -1.03 0.00 0.00 41.12 40.22 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 -3.27 2.95 -0.03 2.12 1.01 -1.26 -1.02 121.20 121.71 3ml4 s ILE 62 Ca 0.25 0.69 0.13 0.00 0.00 0.00 0.00 60.65 61.72 3ml4 s ILE 62 Cb 0.35 -3.44 -0.21 0.00 0.01 0.00 0.00 42.46 39.17 3ml4 s ILE 62 CO -0.04 0.06 0.27 0.00 0.00 0.00 0.00 174.94 175.22 3ml4 n GLY 64 N 1.78 1.33 3.36 0.00 0.00 -1.16 -4.13 105.19 106.37 3ml4 n GLY 64 Ca -0.04 -1.03 -0.28 0.00 0.00 0.00 0.00 46.02 44.67 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 2.30 -0.28 0.99 1.02 -1.26 -1.01 118.68 120.44 3ml4 s LEU 65 Ca 0.00 -0.72 -0.01 0.00 0.02 0.00 0.00 54.13 53.42 3ml4 s LEU 65 Cb 0.00 -1.14 0.17 0.00 0.02 0.00 0.00 46.19 45.24 3ml4 s LEU 65 CO 0.00 0.16 0.51 -0.70 0.02 0.00 0.00 176.35 176.34 3ml4 s GLU 66 N -1.96 0.48 0.46 1.70 2.56 -0.99 -4.84 118.70 116.12 3ml4 s GLU 66 Ca 0.12 0.79 -0.02 0.00 0.00 0.00 0.00 54.97 55.86 3ml4 s GLU 66 Cb -0.10 0.14 -0.02 0.00 2.00 0.00 0.00 34.13 36.16 3ml4 s GLU 66 CO 0.05 -0.66 0.71 -1.25 -0.56 0.00 0.00 175.26 173.55 3ml4 s PRO 67 N 2.74 3.24 -1.07 4.30 0.04 -1.26 -1.23 135.00 141.76 3ml4 s PRO 67 Ca 0.17 -0.20 -0.04 0.00 0.04 0.00 0.00 61.00 60.97 3ml4 s PRO 67 Cb -0.15 -2.48 0.00 0.00 0.04 0.00 0.00 34.50 31.91 3ml4 s PRO 67 CO -0.20 -0.24 0.92 0.00 0.04 0.00 0.00 177.00 177.52 3ml4 n ALA 68 N -2.15 -1.39 -2.77 8.56 0.00 0.34 -4.98 120.51 118.11 3ml4 n ALA 68 Ca 0.00 0.15 -0.35 0.00 0.00 0.00 0.00 53.44 53.24 3ml4 n ALA 68 Cb 0.57 -3.43 -0.09 0.00 0.00 0.00 0.00 19.45 16.50 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 -5.98 4.04 0.22 0.00 1.43 -1.26 -4.96 118.68 112.19 3ml4 s LEU 69 Ca 0.25 0.18 -0.30 0.00 -1.03 0.00 0.00 54.13 53.23 3ml4 s LEU 69 Cb -0.11 -2.03 -0.09 0.00 0.03 0.00 0.00 46.19 43.98 3ml4 s LEU 69 CO 0.61 0.19 1.36 -2.84 0.23 0.00 0.00 176.35 175.90 3ml4 s PRO 70 N 0.29 4.34 -0.29 1.29 0.02 -1.26 -4.43 135.00 134.96 3ml4 s PRO 70 Ca 0.06 2.16 -0.13 0.00 0.02 0.00 0.00 61.00 63.10 3ml4 s PRO 70 Cb -0.12 -3.16 0.13 0.00 0.02 0.00 0.00 34.50 31.38 3ml4 s PRO 70 CO -0.01 -0.31 0.79 -0.47 -0.33 0.00 0.00 177.00 176.67 3ml4 s TYR 71 N 0.01 -1.01 -1.59 6.54 5.04 -0.62 -4.96 117.35 120.76 3ml4 s TYR 71 Ca 0.57 1.83 -0.14 0.00 -2.44 0.00 0.00 57.07 56.90 3ml4 s TYR 71 Cb -0.39 0.60 0.11 0.00 0.35 0.00 0.00 41.96 42.63 3ml4 s TYR 71 CO 0.41 -0.50 0.82 0.39 -1.34 0.00 0.00 175.55 175.32 3ml4 n GLU 72 N 4.81 -4.17 -0.57 4.97 -0.58 -1.26 -1.27 120.64 122.57 3ml4 n GLU 72 Ca -0.14 0.47 0.00 0.00 -0.42 0.00 0.00 57.16 57.07 3ml4 n GLU 72 Cb 0.53 -5.19 0.00 0.00 -0.57 0.00 0.00 31.44 26.22 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 -1.59 0.88 3.60 0.62 0.00 -1.26 -5.01 105.19 102.44 3ml4 n GLY 73 Ca -0.00 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.73 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 3.13 -0.02 0.99 1.02 -0.40 -5.04 118.68 118.37 3ml4 s LEU 74 Ca 0.00 -0.37 0.02 0.00 0.02 0.00 0.00 54.13 53.81 3ml4 s LEU 74 Cb 0.00 -1.90 -0.03 0.00 0.02 0.00 0.00 46.19 44.28 3ml4 s LEU 74 CO 0.00 0.17 0.02 0.00 0.02 0.00 0.00 176.35 176.55 3ml4 n ALA 75 N 0.57 1.97 -3.21 4.21 0.00 -1.26 -1.59 120.51 121.20 3ml4 n ALA 75 Ca -0.13 -0.13 -0.44 0.00 0.00 0.00 0.00 53.44 52.74 3ml4 n ALA 75 Cb 0.53 0.14 0.00 0.00 0.00 0.00 0.00 19.45 20.12 3ml4 n ALA 75 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 177.50 178.22 3ml4 n HIS 76 N -1.98 4.59 -4.39 0.00 8.25 -1.26 -4.29 115.22 116.14 3ml4 n HIS 76 Ca -0.03 -3.57 -0.28 0.00 -0.26 0.00 0.00 57.72 53.58 3ml4 n HIS 76 Cb 0.47 -1.67 -0.12 0.00 1.12 0.00 0.00 29.99 29.79 3ml4 n HIS 76 CO 0.00 0.00 0.00 0.95 0.64 0.00 0.00 176.34 177.93 3ml4 s THR 77 N -1.31 2.38 -0.05 1.59 -4.23 -1.26 -0.23 115.64 112.53 3ml4 s THR 77 Ca 0.32 -1.84 0.06 0.00 -1.18 0.00 0.00 61.69 59.05 3ml4 s THR 77 Cb -0.06 -2.10 -0.01 0.00 1.34 0.00 0.00 72.50 71.67 3ml4 s THR 77 CO -0.03 0.00 -0.24 -0.22 -0.54 0.00 0.00 174.62 173.59 3ml4 s LEU 78 N -2.33 2.04 -0.23 4.79 2.96 -0.33 -0.51 118.68 125.08 3ml4 s LEU 78 Ca 0.17 -0.47 -0.08 0.00 -0.22 0.00 0.00 54.13 53.53 3ml4 s LEU 78 Cb -0.09 -1.28 -0.04 0.00 0.50 0.00 0.00 46.19 45.28 3ml4 s LEU 78 CO 0.08 0.24 0.09 0.00 -1.32 0.00 0.00 176.35 175.44 3ml4 s ALA 79 N -0.22 3.31 -0.48 5.97 0.00 -0.36 -0.54 121.76 129.44 3ml4 s ALA 79 Ca -0.01 -0.97 -0.19 0.00 0.00 0.00 0.00 51.96 50.79 3ml4 s ALA 79 Cb -0.12 -2.08 0.05 0.00 0.00 0.00 0.00 23.12 20.97 3ml4 s ALA 79 CO 0.02 -0.23 0.58 0.42 0.00 0.00 0.00 175.76 176.55 3ml4 s ILE 80 N 1.14 4.93 -0.11 0.00 1.01 -0.42 -2.35 121.20 125.40 3ml4 s ILE 80 Ca 0.05 -0.45 -0.22 0.00 0.00 0.00 0.00 60.65 60.03 3ml4 s ILE 80 Cb -0.14 -4.23 -0.03 0.00 0.01 0.00 0.00 42.46 38.06 3ml4 s ILE 80 CO 0.04 -0.70 0.65 -0.63 0.00 0.00 0.00 174.94 174.30 3ml4 s ILE 81 N 2.49 5.06 0.20 2.92 1.01 -0.18 -1.00 121.20 131.70 3ml4 s ILE 81 Ca 0.14 1.30 0.08 0.00 0.00 0.00 0.00 60.65 62.17 3ml4 s ILE 81 Cb -0.19 -3.98 -0.05 0.00 0.01 0.00 0.00 42.46 38.26 3ml4 s ILE 81 CO 0.13 0.22 -0.14 0.00 0.00 0.00 0.00 174.94 175.14 3ml4 h LEU 83 N 2.56 0.79 0.01 0.00 3.38 -1.42 -3.27 115.31 117.35 3ml4 h LEU 83 Ca -0.38 0.04 -0.00 0.00 0.09 0.00 0.00 57.88 57.63 3ml4 h LEU 83 Cb 1.22 -0.11 0.00 0.00 0.09 0.00 0.00 40.66 41.86 3ml4 h LEU 83 CO 0.62 0.45 -0.01 0.77 0.09 0.00 0.00 178.44 180.36 3ml4 h SER 84 N 0.89 -0.01 -4.63 -0.43 4.64 -1.96 -3.44 113.55 108.60 3ml4 h SER 84 Ca 0.43 0.00 -0.27 0.00 -0.47 0.00 0.00 61.79 61.48 3ml4 h SER 84 Cb 0.37 0.00 -0.15 0.00 -0.31 0.00 0.00 62.40 62.32 3ml4 h SER 84 CO -0.24 0.24 -0.66 0.00 -0.87 0.00 0.00 176.83 175.29 3ml4 s GLN 85 N -1.36 1.06 -0.12 4.77 0.00 -1.23 -4.99 119.66 117.78 3ml4 s GLN 85 Ca -0.00 -1.50 -0.05 0.00 -0.00 0.00 0.00 55.36 53.80 3ml4 s GLN 85 Cb 0.00 -0.20 -0.04 0.00 0.00 0.00 0.00 33.01 32.78 3ml4 s GLN 85 CO 0.01 -0.14 0.08 0.00 0.00 0.00 0.00 175.29 175.24 3ml4 s ALA 86 N -3.70 3.59 0.12 2.60 0.00 -1.26 -1.45 121.76 121.66 3ml4 s ALA 86 Ca 0.23 -0.72 0.01 0.00 0.00 0.00 0.00 51.96 51.48 3ml4 s ALA 86 Cb 0.06 -1.80 0.01 0.00 0.00 0.00 0.00 23.12 21.39 3ml4 s ALA 86 CO 0.03 0.52 0.10 0.28 0.00 0.00 0.00 175.76 176.69 3ml4 n VAL 87 N 2.34 0.00 -3.64 0.00 0.31 -0.17 -4.96 118.33 112.21 3ml4 n VAL 87 Ca -0.19 -0.45 -0.07 0.00 -0.01 0.00 0.00 64.34 63.62 3ml4 n VAL 87 Cb 0.54 -0.49 -0.07 0.00 -0.91 0.00 0.00 33.84 32.91 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 -0.30 -0.20 7.52 1.43 0.30 -1.30 118.68 126.12 3ml4 s LEU 89 Ca 0.08 0.59 -0.02 0.00 -1.03 0.00 0.00 54.13 53.74 3ml4 s LEU 89 Cb -0.01 1.60 -0.00 0.00 0.03 0.00 0.00 46.19 47.81 3ml4 s LEU 89 CO 0.05 -0.10 -0.09 -0.83 0.23 0.00 0.00 176.35 175.61 3ml4 s GLY 90 N 0.14 1.55 0.21 -3.19 0.00 -0.57 -1.18 107.32 104.27 3ml4 s GLY 90 Ca 0.05 -1.16 0.11 0.00 0.00 0.00 0.00 44.72 43.71 3ml4 s GLY 90 CO -0.10 0.35 -0.20 -1.36 0.00 0.00 0.00 173.10 171.80 3ml4 s PHE 91 N 1.36 2.37 -0.01 1.90 0.40 0.68 -0.10 117.98 124.58 3ml4 s PHE 91 Ca 0.05 -0.33 -0.00 0.00 -0.60 0.00 0.00 56.93 56.05 3ml4 s PHE 91 Cb -0.14 -1.14 -0.00 0.00 0.51 0.00 0.00 43.02 42.25 3ml4 s PHE 91 CO -0.05 0.54 -0.00 -0.44 0.70 0.00 0.00 175.22 175.97 3ml4 h ASP 92 N 2.98 0.00 -3.89 1.36 3.32 -1.88 -3.39 116.42 114.92 3ml4 h ASP 92 Ca -0.45 0.00 -0.48 0.00 0.02 0.00 0.00 57.03 56.12 3ml4 h ASP 92 Cb 1.22 0.00 -0.00 0.00 0.22 0.00 0.00 39.33 40.76 3ml4 h ASP 92 CO 0.51 0.06 0.38 -0.94 -1.72 0.00 0.00 179.24 177.53 3ml4 s SER 93 N -3.32 7.19 0.19 6.45 1.04 -1.26 -4.75 113.70 119.23 3ml4 s SER 93 Ca -0.00 1.95 -0.13 0.00 0.48 0.00 0.00 55.95 58.25 3ml4 s SER 93 Cb 0.00 -2.59 0.11 0.00 0.10 0.00 0.00 66.02 63.65 3ml4 s SER 93 CO 0.00 -0.18 1.83 -0.74 0.98 0.00 0.00 173.24 175.13 3ml4 h HIS 94 N 3.12 0.69 -0.02 5.02 2.76 -1.95 -3.21 115.15 121.55 3ml4 h HIS 94 Ca -0.47 0.02 -0.10 0.00 -2.20 0.00 0.00 60.37 57.62 3ml4 h HIS 94 Cb 1.20 -0.23 -0.01 0.00 1.55 0.00 0.00 27.41 29.92 3ml4 h HIS 94 CO 0.60 0.41 -0.47 1.05 -1.30 0.00 0.00 177.93 178.22 3ml4 h GLU 95 N 0.73 0.05 -1.00 5.26 4.11 -2.02 -1.94 114.58 119.77 3ml4 h GLU 95 Ca 0.23 -0.02 0.00 0.00 0.07 0.00 0.00 59.36 59.63 3ml4 h GLU 95 Cb -0.02 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.23 3ml4 h GLU 95 CO -0.08 0.50 0.00 0.00 0.07 0.00 0.00 179.01 179.51 3ml4 n ALA 96 N -2.45 1.71 0.00 1.06 0.00 -1.21 -0.58 120.51 119.04 3ml4 n ALA 96 Ca -0.02 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.42 3ml4 n ALA 96 Cb 0.49 -1.00 0.00 0.00 0.00 0.00 0.00 19.45 18.94 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 0.29 -0.32 0.00 0.00 -1.11 0.11 119.26 118.22 3ml4 h ALA 99 Ca 0.00 0.05 -0.00 0.00 0.00 0.00 0.00 54.91 54.95 3ml4 h ALA 99 Cb 0.00 0.05 -0.02 0.00 0.00 0.00 0.00 17.79 17.83 3ml4 h ALA 99 CO 0.00 -0.35 0.18 -1.49 0.00 0.00 0.00 179.25 177.59 3ml4 h TRP 100 N 0.17 0.43 -0.39 0.00 4.06 -1.37 -0.68 115.95 118.17 3ml4 h TRP 100 Ca 0.12 -0.01 0.02 0.00 2.06 0.00 0.00 58.89 61.09 3ml4 h TRP 100 Cb 0.12 -0.14 -0.03 0.00 -1.00 0.00 0.00 29.16 28.11 3ml4 h TRP 100 CO -0.16 0.33 0.22 0.22 -3.56 0.00 0.00 178.44 175.50 3ml4 h ASP 101 N 0.40 0.36 -0.42 -3.49 3.58 -1.76 -0.31 116.42 114.78 3ml4 h ASP 101 Ca 0.11 0.01 -0.08 0.00 0.42 0.00 0.00 57.03 57.49 3ml4 h ASP 101 Cb 0.04 -0.07 -0.01 0.00 1.72 0.00 0.00 39.33 41.00 3ml4 h ASP 101 CO -0.02 0.26 -0.06 0.74 -2.88 0.00 0.00 179.24 177.28 3ml4 h THR 102 N 0.45 1.27 -0.08 2.25 2.02 -0.67 -1.74 112.91 116.41 3ml4 h THR 102 Ca 0.16 -1.13 -0.02 0.00 0.77 0.00 0.00 66.41 66.18 3ml4 h THR 102 Cb 0.02 1.15 -0.00 0.00 -1.74 0.00 0.00 68.15 67.58 3ml4 h THR 102 CO -0.08 0.38 -0.04 -0.09 0.37 0.00 0.00 175.52 176.06 3ml4 h ARG 103 N 0.61 0.17 -0.55 6.66 9.65 -1.00 -2.92 114.38 127.00 3ml4 h ARG 103 Ca 0.11 -0.08 -0.01 0.00 -1.10 0.00 0.00 59.98 58.90 3ml4 h ARG 103 Cb 0.57 -0.00 -0.03 0.00 -1.39 0.00 0.00 29.97 29.12 3ml4 h ARG 103 CO 0.03 0.54 0.30 0.82 2.80 0.00 0.00 179.97 184.46 3ml4 h ILE 104 N -0.20 1.18 0.02 1.20 2.04 -1.10 -2.45 117.51 118.20 3ml4 h ILE 104 Ca 0.02 -0.48 0.03 0.00 1.00 0.00 0.00 64.86 65.43 3ml4 h ILE 104 Cb 0.49 0.50 -0.05 0.00 -0.74 0.00 0.00 36.82 37.02 3ml4 h ILE 104 CO 0.01 0.20 -0.38 0.03 0.00 0.00 0.00 178.15 178.01 3ml4 h ARG 105 N 0.73 -0.52 -0.57 2.37 3.08 -1.34 -2.13 114.38 116.00 3ml4 h ARG 105 Ca 0.19 0.04 0.02 0.00 0.07 0.00 0.00 59.98 60.30 3ml4 h ARG 105 Cb 0.06 0.12 -0.03 0.00 0.08 0.00 0.00 29.97 30.19 3ml4 h ARG 105 CO -0.03 -0.35 0.36 -0.92 -1.07 0.00 0.00 179.97 177.96 3ml4 h TYR 106 N -0.54 0.67 -0.46 3.04 3.20 -1.47 -2.78 116.97 118.63 3ml4 h TYR 106 Ca 0.05 0.02 -0.01 0.00 3.14 0.00 0.00 58.73 61.93 3ml4 h TYR 106 Cb 0.62 -0.22 -0.02 0.00 1.54 0.00 0.00 36.73 38.65 3ml4 h TYR 106 CO -0.38 0.40 0.24 0.00 -1.64 0.00 0.00 178.16 176.78 3ml4 h ALA 107 N 1.23 1.57 0.00 1.82 0.00 -1.24 -2.68 119.26 119.97 3ml4 h ALA 107 Ca 0.22 -0.08 0.00 0.00 0.00 0.00 0.00 54.91 55.05 3ml4 h ALA 107 Cb -0.02 -0.19 0.00 0.00 0.00 0.00 0.00 17.79 17.58 3ml4 h ALA 107 CO -0.08 0.36 0.00 1.28 0.00 0.00 0.00 179.25 180.81 3ml4 n LEU 108 N -4.41 0.09 0.00 0.00 4.77 -0.82 -4.98 117.00 111.65 3ml4 n LEU 108 Ca 0.04 0.51 0.00 0.00 -0.03 0.00 0.00 56.01 56.53 3ml4 n LEU 108 Cb 0.10 -0.48 0.00 0.00 -2.33 0.00 0.00 43.42 40.71 3ml4 n LEU 108 CO 0.36 -0.04 0.00 0.61 -1.33 0.00 0.00 177.39 176.99 3ml4 n GLY 109 N 1.36 1.40 3.04 -0.72 0.00 -1.01 -4.86 105.19 104.40 3ml4 n GLY 109 Ca 0.07 -0.97 -0.33 0.00 0.00 0.00 0.00 46.02 44.79 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 1.75 -0.19 1.61 0.41 -1.26 -4.71 118.70 116.31 3ml4 s GLU 110 Ca 0.00 -1.99 -0.02 0.00 -0.41 0.00 0.00 54.97 52.55 3ml4 s GLU 110 Cb 0.00 -3.36 0.05 0.00 -1.78 0.00 0.00 34.13 29.05 3ml4 s GLU 110 CO 0.00 -1.01 0.00 0.54 -0.49 0.00 0.00 175.26 174.30 3ml4 s VAL 111 N 0.77 0.81 0.10 2.63 0.11 -1.25 -0.74 120.40 122.83 3ml4 s VAL 111 Ca 0.11 -0.65 0.05 0.00 -2.93 0.00 0.00 61.98 58.56 3ml4 s VAL 111 Cb -0.21 -1.19 -0.04 0.00 -1.53 0.00 0.00 36.38 33.41 3ml4 s VAL 111 CO -0.06 -0.10 -0.12 -1.00 -3.33 0.00 0.00 175.10 170.49 3ml4 s HIS 112 N 1.74 1.21 -0.01 1.54 3.76 -0.74 -4.91 115.29 117.88 3ml4 s HIS 112 Ca -0.01 -0.59 -0.01 0.00 -0.15 0.00 0.00 55.06 54.30 3ml4 s HIS 112 Cb -0.17 -0.65 -0.00 0.00 1.11 0.00 0.00 32.58 32.87 3ml4 s HIS 112 CO -0.07 0.07 0.03 -0.98 -0.85 0.00 0.00 174.74 172.93 3ml4 s ARG 113 N -2.60 0.12 -0.06 1.40 1.70 -1.26 -1.57 118.95 116.68 3ml4 s ARG 113 Ca 0.06 -0.10 -0.00 0.00 -0.47 0.00 0.00 55.73 55.21 3ml4 s ARG 113 Cb -0.05 0.05 0.02 0.00 -0.57 0.00 0.00 34.95 34.41 3ml4 s ARG 113 CO 0.02 -0.02 -0.03 -0.06 -1.08 0.00 0.00 175.30 174.12 3ml4 s PHE 114 N -0.35 0.83 -0.12 5.89 0.08 -0.30 -4.97 117.98 119.04 3ml4 s PHE 114 Ca -0.04 -0.27 -0.29 0.00 0.12 0.00 0.00 56.93 56.45 3ml4 s PHE 114 Cb -0.03 -0.80 -0.04 0.00 -0.57 0.00 0.00 43.02 41.58 3ml4 s PHE 114 CO -0.00 -0.29 1.66 -1.01 -0.10 0.00 0.00 175.22 175.48 3ml4 s HIS 115 N 1.41 2.00 0.25 0.36 3.76 -1.26 -0.66 115.29 121.15 3ml4 s HIS 115 Ca -0.03 0.34 0.03 0.00 -0.15 0.00 0.00 55.06 55.25 3ml4 s HIS 115 Cb -0.13 -3.93 -0.05 0.00 1.11 0.00 0.00 32.58 29.58 3ml4 s HIS 115 CO -0.03 -3.52 0.02 0.14 -0.85 0.00 0.00 174.74 170.50 3ml4 s VAL 116 N 4.57 1.00 -0.20 -0.90 -7.23 0.34 -4.79 120.40 113.19 3ml4 s VAL 116 Ca 0.73 -2.02 -0.00 0.00 -1.81 0.00 0.00 61.98 58.88 3ml4 s VAL 116 Cb -0.30 -2.46 0.02 0.00 0.56 0.00 0.00 36.38 34.19 3ml4 s VAL 116 CO 0.29 -0.22 -0.15 -0.89 -0.31 0.00 0.00 175.10 173.82 3ml4 s THR 117 N -3.44 2.42 -0.22 5.32 2.01 -0.58 -0.07 115.64 121.07 3ml4 s THR 117 Ca 0.31 -0.88 -0.28 0.00 0.31 0.00 0.00 61.69 61.15 3ml4 s THR 117 Cb 0.06 -2.08 0.00 0.00 0.01 0.00 0.00 72.50 70.50 3ml4 s THR 117 CO 0.11 0.46 0.99 -0.69 -0.69 0.00 0.00 174.62 174.79 3ml4 s VAL 118 N 1.33 4.73 0.33 3.82 1.01 -0.58 -0.92 120.40 130.11 3ml4 s VAL 118 Ca 0.04 1.92 -0.29 0.00 0.00 0.00 0.00 61.98 63.66 3ml4 s VAL 118 Cb -0.14 -4.26 -0.10 0.00 0.00 0.00 0.00 36.38 31.87 3ml4 s VAL 118 CO -0.10 -0.14 1.30 0.00 0.00 0.00 0.00 175.10 176.17 3ml4 s ALA 119 N 2.99 3.50 0.64 5.51 0.00 -0.61 -1.91 121.76 131.88 3ml4 s ALA 119 Ca 0.42 1.25 -0.17 0.00 0.00 0.00 0.00 51.96 53.47 3ml4 s ALA 119 Cb -0.15 -3.47 -0.01 0.00 0.00 0.00 0.00 23.12 19.48 3ml4 s ALA 119 CO 0.07 -0.62 1.15 -1.25 0.00 0.00 0.00 175.76 175.11 3ml4 s PRO 120 N -1.73 2.79 0.00 0.00 0.04 -1.26 -4.44 135.00 130.41 3ml4 s PRO 120 Ca 0.49 1.60 0.00 0.00 0.04 0.00 0.00 61.00 63.13 3ml4 s PRO 120 Cb -0.39 -1.93 0.00 0.00 0.04 0.00 0.00 34.50 32.21 3ml4 s PRO 120 CO 0.52 -1.29 0.00 0.41 0.04 0.00 0.00 177.00 176.68 3ml4 n GLY 121 N 0.01 1.36 1.48 0.56 0.00 -1.26 -5.07 105.19 102.27 3ml4 n GLY 121 Ca 0.12 0.00 -0.10 0.00 0.00 0.00 0.00 46.02 46.04 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 0.27 2.61 -2.24 -1.26 -5.01 114.28 108.65 3ml4 n THR 122 Ca 0.00 -0.84 0.14 0.00 -2.27 0.00 0.00 64.05 61.07 3ml4 n THR 122 Cb 0.00 -0.35 0.78 0.00 -2.10 0.00 0.00 70.33 68.67 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 -6.79 -0.78 6.56 -1.95 -3.44 116.57 110.16 3ml4 h LYS 123 Ca -0.13 0.00 -0.50 0.00 -1.06 0.00 0.00 60.65 58.95 3ml4 h LYS 123 Cb 0.49 0.00 0.01 0.00 -0.57 0.00 0.00 32.23 32.16 3ml4 h LYS 123 CO 0.21 0.09 0.45 -0.51 -2.06 0.00 0.00 179.45 177.62 3ml4 s LEU 124 N -7.30 4.57 0.29 2.94 1.43 -1.26 -5.01 118.68 114.34 3ml4 s LEU 124 Ca -0.03 2.19 -0.30 0.00 -1.03 0.00 0.00 54.13 54.96 3ml4 s LEU 124 Cb 0.13 -3.62 -0.11 0.00 0.03 0.00 0.00 46.19 42.63 3ml4 s LEU 124 CO 0.57 -0.08 1.49 -0.70 0.23 0.00 0.00 176.35 177.86 3ml4 s GLU 125 N -1.33 4.20 0.66 1.70 2.12 -1.26 -4.78 118.70 120.01 3ml4 s GLU 125 Ca 0.44 2.43 -0.08 0.00 0.36 0.00 0.00 54.97 58.11 3ml4 s GLU 125 Cb -0.31 -3.06 0.02 0.00 0.26 0.00 0.00 34.13 31.05 3ml4 s GLU 125 CO 0.39 -0.49 1.00 -1.54 -0.54 0.00 0.00 175.26 174.08 3ml4 s SER 126 N 0.25 5.37 0.00 -1.70 1.04 -1.26 -4.78 113.70 112.62 3ml4 s SER 126 Ca 0.59 0.83 0.00 0.00 0.48 0.00 0.00 55.95 57.84 3ml4 s SER 126 Cb -0.44 -1.67 0.00 0.00 0.10 0.00 0.00 66.02 64.00 3ml4 s SER 126 CO 0.49 -1.29 0.00 0.61 0.98 0.00 0.00 173.24 174.03 3ml4 n GLY 127 N -2.82 0.79 3.61 7.32 0.00 -0.80 -4.89 105.19 108.39 3ml4 n GLY 127 Ca 0.06 -2.22 -0.44 0.00 0.00 0.00 0.00 46.02 43.42 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 -0.46 1.48 -3.83 1.61 -0.02 -1.26 -1.53 135.00 131.00 3ml4 n PRO 128 Ca 0.00 0.52 -0.06 0.00 -2.02 0.00 0.00 63.50 61.94 3ml4 n PRO 128 Cb 0.00 -1.93 -0.01 0.00 -0.02 0.00 0.00 33.50 31.54 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 -1.08 -1.25 -0.11 3.55 0.00 0.89 -4.86 121.76 118.90 3ml4 s ALA 129 Ca 0.58 -0.30 0.02 0.00 0.00 0.00 0.00 51.96 52.26 3ml4 s ALA 129 Cb -0.67 0.76 0.01 0.00 0.00 0.00 0.00 23.12 23.22 3ml4 s ALA 129 CO 0.60 -1.03 -0.16 -0.08 0.00 0.00 0.00 175.76 175.09 3ml4 s THR 130 N -3.34 1.58 -0.14 0.00 -1.32 -0.20 -0.50 115.64 111.72 3ml4 s THR 130 Ca 0.13 -0.70 -0.22 0.00 -1.21 0.00 0.00 61.69 59.69 3ml4 s THR 130 Cb -0.05 -1.43 -0.03 0.00 -1.51 0.00 0.00 72.50 69.49 3ml4 s THR 130 CO 0.07 0.46 0.67 -0.22 -2.21 0.00 0.00 174.62 173.39 3ml4 s LEU 131 N 0.91 4.22 -0.14 9.08 2.96 0.16 -1.33 118.68 134.55 3ml4 s LEU 131 Ca -0.08 1.01 -0.00 0.00 -0.22 0.00 0.00 54.13 54.84 3ml4 s LEU 131 Cb -0.15 -3.00 -0.01 0.00 0.50 0.00 0.00 46.19 43.53 3ml4 s LEU 131 CO -0.01 -0.22 -0.14 -1.00 -1.32 0.00 0.00 176.35 173.67 3ml4 s HIS 132 N 1.45 2.80 -0.28 5.38 3.76 0.85 -1.15 115.29 128.10 3ml4 s HIS 132 Ca 0.33 -0.74 -0.09 0.00 -0.15 0.00 0.00 55.06 54.41 3ml4 s HIS 132 Cb -0.16 -1.85 -0.03 0.00 1.11 0.00 0.00 32.58 31.64 3ml4 s HIS 132 CO 0.13 -0.28 0.14 -1.17 -0.85 0.00 0.00 174.74 172.72 3ml4 s LEU 133 N 0.47 3.89 -0.56 0.89 0.20 -0.61 -0.93 118.68 122.03 3ml4 s LEU 133 Ca -0.10 -0.27 0.04 0.00 0.69 0.00 0.00 54.13 54.49 3ml4 s LEU 133 Cb -0.16 -2.02 0.14 0.00 -0.43 0.00 0.00 46.19 43.72 3ml4 s LEU 133 CO 0.05 -0.10 0.31 0.00 -0.29 0.00 0.00 176.35 176.31 3ml4 n ASN 135 N 2.88 0.00 -0.40 0.00 3.02 0.09 -1.73 115.26 119.11 3ml4 n ASN 135 Ca 0.08 0.00 0.12 0.00 -0.03 0.00 0.00 54.58 54.75 3ml4 n ASN 135 Cb 0.33 0.00 0.26 0.00 -0.61 0.00 0.00 39.78 39.76 3ml4 n ASN 135 CO 0.00 0.00 0.00 -0.90 -2.62 0.00 0.00 177.26 173.74 3ml4 n ASP 136 N 5.58 1.53 -4.31 6.41 3.85 -1.26 -4.93 116.55 123.43 3ml4 n ASP 136 Ca 0.00 -1.23 -0.29 0.00 -0.71 0.00 0.00 54.79 52.56 3ml4 n ASP 136 Cb 0.00 0.21 -0.15 0.00 -1.35 0.00 0.00 41.12 39.84 3ml4 n ASP 136 CO 0.00 0.00 0.00 0.27 -1.01 0.00 0.00 177.20 176.46 3ml4 s ILE 137 N -2.40 1.95 -0.09 2.12 -4.36 -0.71 -1.70 121.20 116.01 3ml4 s ILE 137 Ca 0.25 -1.28 0.01 0.00 -0.26 0.00 0.00 60.65 59.37 3ml4 s ILE 137 Cb 0.19 -1.67 -0.02 0.00 1.25 0.00 0.00 42.46 42.21 3ml4 s ILE 137 CO 0.50 0.34 -0.12 -0.22 0.24 0.00 0.00 174.94 175.67 3ml4 s LEU 138 N -1.13 2.80 0.01 0.37 2.96 0.21 -0.72 118.68 123.19 3ml4 s LEU 138 Ca 0.10 -0.23 0.01 0.00 -0.22 0.00 0.00 54.13 53.79 3ml4 s LEU 138 Cb -0.09 -1.61 -0.01 0.00 0.50 0.00 0.00 46.19 44.98 3ml4 s LEU 138 CO 0.02 0.26 -0.04 -0.69 -1.32 0.00 0.00 176.35 174.57 3ml4 s VAL 139 N -0.19 0.29 -0.09 1.68 1.01 -0.10 -0.40 120.40 122.60 3ml4 s VAL 139 Ca 0.01 -0.47 -0.01 0.00 0.00 0.00 0.00 61.98 61.50 3ml4 s VAL 139 Cb -0.13 -0.31 -0.03 0.00 0.00 0.00 0.00 36.38 35.91 3ml4 s VAL 139 CO 0.03 -0.12 -0.02 -0.76 0.00 0.00 0.00 175.10 174.23 3ml4 s LEU 140 N -0.63 3.45 0.01 3.92 1.43 -0.05 -0.10 118.68 126.71 3ml4 s LEU 140 Ca -0.04 0.08 0.02 0.00 -1.03 0.00 0.00 54.13 53.16 3ml4 s LEU 140 Cb -0.05 -1.78 -0.01 0.00 0.03 0.00 0.00 46.19 44.38 3ml4 s LEU 140 CO -0.00 0.35 -0.07 0.00 0.23 0.00 0.00 176.35 176.86 3ml4 s ALA 141 N -0.74 0.55 0.08 4.21 0.00 -0.44 -3.61 121.76 121.81 3ml4 s ALA 141 Ca 0.11 -0.44 0.01 0.00 0.00 0.00 0.00 51.96 51.64 3ml4 s ALA 141 Cb -0.11 -0.07 -0.04 0.00 0.00 0.00 0.00 23.12 22.89 3ml4 s ALA 141 CO 0.02 0.08 -0.06 1.03 0.00 0.00 0.00 175.76 176.83 3ml4 s ARG 142 N -0.64 0.74 0.22 0.00 0.52 -1.00 -1.03 118.95 117.75 3ml4 s ARG 142 Ca -0.02 -1.22 0.00 0.00 -0.52 0.00 0.00 55.73 53.98 3ml4 s ARG 142 Cb -0.05 -0.13 0.00 0.00 0.52 0.00 0.00 34.95 35.29 3ml4 s ARG 142 CO 0.00 -0.03 0.00 -0.25 0.02 0.00 0.00 175.30 175.04 3ml4 n ASP 143 N 0.23 -4.56 -4.02 0.23 8.00 -1.26 -1.20 116.55 113.98 3ml4 n ASP 143 Ca -0.14 0.44 -0.28 0.00 0.71 0.00 0.00 54.79 55.52 3ml4 n ASP 143 Cb 0.60 -2.40 -0.17 0.00 -0.02 0.00 0.00 41.12 39.13 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 -2.24 1.39 0.33 0.53 1.01 -1.26 -2.28 121.20 118.67 3ml4 s ILE 144 Ca 0.00 -0.56 -0.27 0.00 0.00 0.00 0.00 60.65 59.82 3ml4 s ILE 144 Cb 0.00 -1.29 -0.09 0.00 0.01 0.00 0.00 42.46 41.08 3ml4 s ILE 144 CO 0.00 0.42 1.08 -2.16 0.00 0.00 0.00 174.94 174.28 3ml4 s PRO 145 N 1.19 4.45 0.23 2.79 0.04 -1.26 -5.07 135.00 137.36 3ml4 s PRO 145 Ca -0.03 1.69 -0.32 0.00 0.04 0.00 0.00 61.00 62.38 3ml4 s PRO 145 Cb -0.14 -2.93 -0.13 0.00 0.04 0.00 0.00 34.50 31.33 3ml4 s PRO 145 CO -0.04 0.07 1.48 -2.30 0.04 0.00 0.00 177.00 176.25 3ml4 n PRO 146 N 0.69 2.17 -4.62 0.56 -0.02 -0.97 -4.98 135.00 127.83 3ml4 n PRO 146 Ca 0.01 0.78 -0.28 0.00 -2.02 0.00 0.00 63.50 61.99 3ml4 n PRO 146 Cb 0.47 -2.48 -0.14 0.00 -0.02 0.00 0.00 33.50 31.32 3ml4 n PRO 146 CO 0.00 0.00 0.00 0.95 1.98 0.00 0.00 175.50 178.43 3ml4 s THR 147 N 0.23 1.96 0.71 3.45 -4.23 -0.34 -4.43 115.64 112.99 3ml4 s THR 147 Ca 0.71 -1.43 -0.11 0.00 -1.18 0.00 0.00 61.69 59.67 3ml4 s THR 147 Cb -0.63 -1.71 0.02 0.00 1.34 0.00 0.00 72.50 71.52 3ml4 s THR 147 CO 0.46 0.19 1.10 -0.69 -0.54 0.00 0.00 174.62 175.14 3ml4 s VAL 148 N -0.91 3.40 0.13 2.29 1.01 -1.26 -2.38 120.40 122.69 3ml4 s VAL 148 Ca 0.10 0.45 -0.33 0.00 0.00 0.00 0.00 61.98 62.20 3ml4 s VAL 148 Cb -0.10 -3.45 -0.18 0.00 0.00 0.00 0.00 36.38 32.66 3ml4 s VAL 148 CO 0.03 -0.59 0.86 0.61 0.00 0.00 0.00 175.10 176.01 3ml4 n GLY 150 N -3.02 -0.82 2.99 4.51 0.00 -1.24 -5.03 105.19 102.58 3ml4 n GLY 150 Ca 0.07 0.52 -0.13 0.00 0.00 0.00 0.00 46.02 46.48 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 -0.56 0.14 -0.01 1.61 -2.07 -1.26 -0.87 119.66 116.64 3ml4 s GLN 151 Ca 0.75 0.26 -0.02 0.00 -1.82 0.00 0.00 55.36 54.53 3ml4 s GLN 151 Cb -1.02 -0.00 -0.00 0.00 -1.09 0.00 0.00 33.01 30.90 3ml4 s GLN 151 CO 0.56 -0.07 0.03 -1.58 -1.32 0.00 0.00 175.29 172.91 3ml4 s TRP 152 N 0.44 0.04 0.16 9.60 0.51 0.47 -4.96 118.94 125.20 3ml4 s TRP 152 Ca -0.03 -0.08 -0.30 0.00 -2.12 0.00 0.00 56.10 53.57 3ml4 s TRP 152 Cb -0.04 -0.04 -0.08 0.00 -0.81 0.00 0.00 33.47 32.49 3ml4 s TRP 152 CO -0.02 -0.09 1.22 0.15 -0.51 0.00 0.00 176.95 177.70 3ml4 s LYS 153 N -0.51 4.46 0.44 4.98 1.02 -1.26 0.65 119.74 129.52 3ml4 s LYS 153 Ca -0.06 1.89 0.15 0.00 0.02 0.00 0.00 55.97 57.97 3ml4 s LYS 153 Cb -0.04 -3.25 1.06 0.00 -0.52 0.00 0.00 37.83 35.08 3ml4 s LYS 153 CO -0.00 -0.16 1.98 -0.07 -0.92 0.00 0.00 175.35 176.18 3ml4 h LEU 154 N 5.61 0.34 0.00 3.17 4.07 -1.67 -1.96 115.31 124.88 3ml4 h LEU 154 Ca -0.44 0.01 0.00 0.00 0.08 0.00 0.00 57.88 57.53 3ml4 h LEU 154 Cb 1.21 -0.06 0.00 0.00 1.08 0.00 0.00 40.66 42.89 3ml4 h LEU 154 CO 0.77 0.20 0.00 -1.54 -1.08 0.00 0.00 178.44 176.79 3ml4 n SER 155 N -4.47 0.00 -0.80 -0.43 3.41 -1.26 -2.46 113.62 107.62 3ml4 n SER 155 Ca 0.10 0.23 0.09 0.00 -0.26 0.00 0.00 58.87 59.02 3ml4 n SER 155 Cb 0.40 -0.37 0.13 0.00 -0.26 0.00 0.00 64.21 64.11 3ml4 n SER 155 CO 0.00 0.00 0.00 0.47 -0.16 0.00 0.00 175.04 175.35 3ml4 n ASP 156 N -1.37 2.80 -4.69 4.04 8.00 -0.74 -4.93 116.55 119.67 3ml4 n ASP 156 Ca 0.06 -1.82 -0.41 0.00 0.71 0.00 0.00 54.79 53.33 3ml4 n ASP 156 Cb 0.15 -0.13 -0.04 0.00 -0.02 0.00 0.00 41.12 41.08 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 -1.27 4.24 -0.05 0.64 1.02 -1.03 -0.91 118.68 121.33 3ml4 s LEU 157 Ca 0.26 1.23 -0.25 0.00 0.02 0.00 0.00 54.13 55.39 3ml4 s LEU 157 Cb 0.16 -3.22 -0.20 0.00 0.02 0.00 0.00 46.19 42.95 3ml4 s LEU 157 CO 0.23 -0.29 1.10 0.03 0.02 0.00 0.00 176.35 177.43 3ml4 h ARG 158 N 7.08 -0.06 -3.90 1.70 3.08 -1.30 -3.47 114.38 117.51 3ml4 h ARG 158 Ca -0.35 0.00 -0.10 0.00 0.07 0.00 0.00 59.98 59.61 3ml4 h ARG 158 Cb 1.16 0.01 -0.15 0.00 0.08 0.00 0.00 29.97 31.08 3ml4 h ARG 158 CO 0.80 0.49 -0.47 1.03 -1.07 0.00 0.00 179.97 180.75 3ml4 s ARG 159 N -3.74 0.75 0.00 0.04 0.52 -1.23 -5.02 118.95 110.26 3ml4 s ARG 159 Ca -0.16 -0.98 -0.29 0.00 -0.52 0.00 0.00 55.73 53.78 3ml4 s ARG 159 Cb 0.01 0.29 0.10 0.00 0.52 0.00 0.00 34.95 35.87 3ml4 s ARG 159 CO 0.63 -0.21 0.88 1.52 0.02 0.00 0.00 175.30 178.14 3ml4 s TYR 160 N -3.66 -0.35 0.00 -0.53 -0.85 -1.26 -0.58 117.35 110.12 3ml4 s TYR 160 Ca 0.04 0.21 0.00 0.00 -0.52 0.00 0.00 57.07 56.80 3ml4 s TYR 160 Cb 0.05 0.54 0.00 0.00 0.38 0.00 0.00 41.96 42.93 3ml4 s TYR 160 CO -0.10 -0.56 0.00 0.41 -1.52 0.00 0.00 175.55 173.79 3ml4 n GLY 161 N -0.25 1.01 3.77 5.49 0.00 0.33 -4.98 105.19 110.56 3ml4 n GLY 161 Ca -0.09 -0.45 -0.38 0.00 0.00 0.00 0.00 46.02 45.10 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 3.10 0.12 4.61 0.00 -1.26 -1.19 121.76 125.13 3ml4 s ALA 162 Ca 0.00 0.92 -0.00 0.00 0.00 0.00 0.00 51.96 52.88 3ml4 s ALA 162 Cb 0.00 -3.37 -0.04 0.00 0.00 0.00 0.00 23.12 19.71 3ml4 s ALA 162 CO 0.00 -0.52 0.02 0.14 0.00 0.00 0.00 175.76 175.40 3ml4 s VAL 163 N -1.48 0.27 -0.25 0.00 -7.23 -0.79 -4.90 120.40 106.01 3ml4 s VAL 163 Ca 0.59 -1.90 -0.42 0.00 -1.81 0.00 0.00 61.98 58.44 3ml4 s VAL 163 Cb -0.29 -1.90 -0.18 0.00 0.56 0.00 0.00 36.38 34.57 3ml4 s VAL 163 CO 0.36 -0.63 1.51 -2.65 -0.31 0.00 0.00 175.10 173.39 3ml4 n PRO 164 N -0.06 0.54 -2.06 4.82 -0.02 -1.26 -1.30 135.00 135.66 3ml4 n PRO 164 Ca -0.08 0.20 -0.11 0.00 -2.02 0.00 0.00 63.50 61.49 3ml4 n PRO 164 Cb 0.63 -1.78 -0.02 0.00 -0.02 0.00 0.00 33.50 32.31 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 3.77 -3.28 -0.88 2.55 5.15 -1.26 -4.85 115.26 116.47 3ml4 n ASN 165 Ca 0.26 0.25 0.00 0.00 -0.60 0.00 0.00 54.58 54.48 3ml4 n ASN 165 Cb 0.06 -2.92 0.00 0.00 -0.53 0.00 0.00 39.78 36.40 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 -0.57 1.50 3.44 8.20 0.00 -0.42 -1.92 105.19 115.43 3ml4 n GLY 166 Ca -0.12 -0.91 -0.09 0.00 0.00 0.00 0.00 46.02 44.90 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 -6.00 -0.79 -0.07 1.61 5.36 -0.07 -1.88 117.98 116.13 3ml4 s PHE 167 Ca 0.00 1.66 0.03 0.00 -0.96 0.00 0.00 56.93 57.66 3ml4 s PHE 167 Cb 0.00 0.41 -0.02 0.00 -0.34 0.00 0.00 43.02 43.07 3ml4 s PHE 167 CO 0.00 -0.41 -0.16 0.42 -1.46 0.00 0.00 175.22 173.61 3ml4 s ILE 168 N 1.38 2.91 0.03 3.12 1.01 -0.33 -1.48 121.20 127.83 3ml4 s ILE 168 Ca -0.09 -0.76 0.02 0.00 0.00 0.00 0.00 60.65 59.82 3ml4 s ILE 168 Cb -0.07 -2.15 -0.02 0.00 0.01 0.00 0.00 42.46 40.23 3ml4 s ILE 168 CO -0.14 0.57 -0.06 0.72 0.00 0.00 0.00 174.94 176.03 3ml4 s PHE 169 N -0.35 0.54 -0.13 3.97 -0.71 -0.91 -0.51 117.98 119.86 3ml4 s PHE 169 Ca 0.03 -0.47 0.02 0.00 -1.04 0.00 0.00 56.93 55.47 3ml4 s PHE 169 Cb -0.12 -0.33 0.01 0.00 -1.21 0.00 0.00 43.02 41.37 3ml4 s PHE 169 CO 0.02 -0.11 -0.18 -2.00 -1.34 0.00 0.00 175.22 171.62 3ml4 s GLU 170 N -1.43 2.61 0.01 1.99 2.12 0.25 -1.08 118.70 123.17 3ml4 s GLU 170 Ca -0.11 -0.70 -0.19 0.00 0.36 0.00 0.00 54.97 54.33 3ml4 s GLU 170 Cb -0.09 -2.20 -0.06 0.00 0.26 0.00 0.00 34.13 32.04 3ml4 s GLU 170 CO -0.00 -0.09 0.56 0.20 -0.54 0.00 0.00 175.26 175.39 3ml4 s GLY 171 N 1.04 2.60 0.00 -1.50 0.00 0.27 -0.83 107.32 108.90 3ml4 s GLY 171 Ca -0.03 -0.00 0.00 0.00 0.00 0.00 0.00 44.72 44.68 3ml4 s GLY 171 CO -0.05 0.61 0.00 0.61 0.00 0.00 0.00 173.10 174.28 3ml4 n GLY 172 N 2.22 0.04 0.36 0.20 0.00 -0.09 -0.20 105.19 107.73 3ml4 n GLY 172 Ca -0.09 -1.84 0.09 0.00 0.00 0.00 0.00 46.02 44.19 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 -0.57 0.86 -1.05 2.61 2.02 -1.94 -2.08 112.91 112.76 3ml4 h THR 173 Ca 0.00 -0.30 0.32 0.00 0.77 0.00 0.00 66.41 67.19 3ml4 h THR 173 Cb 0.00 -0.10 -0.13 0.00 -1.74 0.00 0.00 68.15 66.17 3ml4 h THR 173 CO 0.00 0.16 0.63 0.03 0.37 0.00 0.00 175.52 176.71 3ml4 h ARG 174 N 0.89 0.33 -3.33 6.66 2.47 -1.93 -3.07 114.38 116.39 3ml4 h ARG 174 Ca 0.50 -0.02 -0.80 0.00 -1.26 0.00 0.00 59.98 58.41 3ml4 h ARG 174 Cb 0.62 -0.07 -0.26 0.00 -1.65 0.00 0.00 29.97 28.61 3ml4 h ARG 174 CO -0.27 0.22 0.86 0.00 0.56 0.00 0.00 179.97 181.33 3ml4 n GLY 176 N 2.14 0.00 0.50 0.00 0.00 -1.16 0.14 105.19 106.80 3ml4 n GLY 176 Ca 0.28 0.00 0.13 0.00 0.00 0.00 0.00 46.02 46.43 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 0.00 0.83 1.61 4.01 -1.26 -3.21 117.16 119.14 3ml4 n TYR 177 Ca 0.00 0.00 0.11 0.00 -0.16 0.00 0.00 57.90 57.85 3ml4 n TYR 177 Cb 0.00 -0.02 0.29 0.00 -0.31 0.00 0.00 39.34 39.30 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 0.17 0.32 -1.68 -0.72 5.03 -0.44 -4.97 117.44 115.16 3ml4 n TRP 178 Ca 0.17 -0.16 -0.34 0.00 3.03 0.00 0.00 57.50 60.20 3ml4 n TRP 178 Cb 0.39 0.00 0.06 0.00 -1.03 0.00 0.00 31.31 30.73 3ml4 n TRP 178 CO 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 177.69 177.66 3ml4 s ALA 179 N -1.68 2.33 0.00 6.99 0.00 0.36 -4.56 121.76 125.20 3ml4 s ALA 179 Ca 0.35 0.83 0.00 0.00 0.00 0.00 0.00 51.96 53.13 3ml4 s ALA 179 Cb 0.20 -3.42 0.00 0.00 0.00 0.00 0.00 23.12 19.89 3ml4 s ALA 179 CO 0.29 -1.52 0.00 0.41 0.00 0.00 0.00 175.76 174.94 3ml4 n GLY 180 N 0.19 0.23 3.55 0.00 0.00 0.72 -4.88 105.19 104.99 3ml4 n GLY 180 Ca 0.13 -2.31 -0.34 0.00 0.00 0.00 0.00 46.02 43.50 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 -0.02 4.08 0.03 1.61 1.01 -1.26 -0.57 120.40 125.28 3ml4 s VAL 181 Ca 0.00 -0.30 0.05 0.00 0.00 0.00 0.00 61.98 61.73 3ml4 s VAL 181 Cb 0.00 -2.78 -0.02 0.00 0.00 0.00 0.00 36.38 33.58 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 0.12 1.30 -0.10 5.22 0.40 -0.24 -4.94 117.98 119.74 3ml4 s PHE 182 Ca 0.00 -0.34 0.02 0.00 -0.60 0.00 0.00 56.93 56.02 3ml4 s PHE 182 Cb -0.13 -0.78 0.01 0.00 0.51 0.00 0.00 43.02 42.63 3ml4 s PHE 182 CO 0.02 0.03 -0.16 -0.06 0.70 0.00 0.00 175.22 175.76 3ml4 s PHE 183 N -0.76 1.97 0.01 0.36 0.08 -1.26 -2.15 117.98 116.22 3ml4 s PHE 183 Ca 0.03 -0.87 0.06 0.00 0.12 0.00 0.00 56.93 56.27 3ml4 s PHE 183 Cb -0.08 -1.40 -0.02 0.00 -0.57 0.00 0.00 43.02 40.96 3ml4 s PHE 183 CO 0.01 -0.43 -0.18 -0.51 -0.10 0.00 0.00 175.22 174.01 3ml4 s LEU 184 N 0.81 2.08 -0.17 -0.37 1.43 -0.55 -1.57 118.68 120.35 3ml4 s LEU 184 Ca -0.10 -0.39 -0.13 0.00 -1.03 0.00 0.00 54.13 52.48 3ml4 s LEU 184 Cb -0.16 -0.89 -0.05 0.00 0.03 0.00 0.00 46.19 45.13 3ml4 s LEU 184 CO 0.01 0.18 0.27 -0.44 0.23 0.00 0.00 176.35 176.60 3ml4 s SER 185 N -0.70 6.38 -0.05 2.29 0.01 -0.10 -0.89 113.70 120.65 3ml4 s SER 185 Ca 0.06 0.44 -0.31 0.00 1.31 0.00 0.00 55.95 57.46 3ml4 s SER 185 Cb -0.07 -2.17 0.11 0.00 0.21 0.00 0.00 66.02 64.10 3ml4 s SER 185 CO 0.00 0.10 0.99 -0.55 0.41 0.00 0.00 173.24 174.19 3ml4 s SER 186 N 0.52 -0.28 -0.03 2.44 0.15 -0.81 -1.52 113.70 114.17 3ml4 s SER 186 Ca 0.15 -0.02 0.14 0.00 0.70 0.00 0.00 55.95 56.92 3ml4 s SER 186 Cb -0.13 0.31 0.47 0.00 -1.71 0.00 0.00 66.02 64.96 3ml4 s SER 186 CO 0.03 -0.51 1.37 0.00 1.20 0.00 0.00 173.24 175.32 3ml4 n ALA 187 N -0.21 2.63 -1.83 5.45 0.00 -1.26 -2.56 120.51 122.73 3ml4 n ALA 187 Ca -0.06 -0.97 0.06 0.00 0.00 0.00 0.00 53.44 52.47 3ml4 n ALA 187 Cb 0.61 -0.99 0.16 0.00 0.00 0.00 0.00 19.45 19.23 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 0.86 1.16 -0.27 0.00 1.02 -1.26 -4.82 120.64 117.34 3ml4 n GLU 188 Ca 0.17 -2.94 -0.06 0.00 -0.02 0.00 0.00 57.16 54.30 3ml4 n GLU 188 Cb 0.52 -1.19 0.05 0.00 -0.02 0.00 0.00 31.44 30.80 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 0.98 1.21 1.01 0.62 0.00 -1.76 -2.36 103.07 102.78 3ml4 h GLY 189 Ca -0.06 -0.68 -0.00 0.00 0.00 0.00 0.00 47.33 46.58 3ml4 h GLY 189 CO 0.03 0.64 0.52 0.83 0.00 0.00 0.00 176.54 178.56 3ml4 h GLU 190 N 1.08 1.16 -1.01 4.80 5.08 -1.87 0.26 114.58 124.08 3ml4 h GLU 190 Ca 0.24 -0.10 0.00 0.00 -1.00 0.00 0.00 59.36 58.50 3ml4 h GLU 190 Cb 0.25 -0.25 0.00 0.00 0.50 0.00 0.00 28.75 29.26 3ml4 h GLU 190 CO -0.01 0.81 0.00 1.04 -1.00 0.00 0.00 179.01 179.85 3ml4 n GLN 191 N -4.43 0.33 0.00 2.33 6.02 -0.89 -2.02 117.38 118.72 3ml4 n GLN 191 Ca 0.09 0.00 0.00 0.00 -0.01 0.00 0.00 57.00 57.08 3ml4 n GLN 191 Cb 0.05 -1.25 0.00 0.00 1.02 0.00 0.00 30.24 30.06 3ml4 n GLN 191 CO 0.00 0.00 0.00 0.45 -1.01 0.00 0.00 177.06 176.50 3ml4 n SER 193 N 0.59 0.00 -0.17 1.08 2.88 0.08 -2.12 113.62 115.96 3ml4 n SER 193 Ca 0.00 0.00 -0.09 0.00 -1.33 0.00 0.00 58.87 57.45 3ml4 n SER 193 Cb 0.12 0.00 0.04 0.00 -0.75 0.00 0.00 64.21 63.62 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 1.10 -0.29 0.66 3.57 -1.65 0.21 116.94 120.53 3ml4 h PHE 194 Ca 0.00 -0.22 0.01 0.00 3.53 0.00 0.00 57.97 61.29 3ml4 h PHE 194 Cb 0.00 -0.28 -0.02 0.00 2.79 0.00 0.00 35.95 38.45 3ml4 h PHE 194 CO 0.00 1.02 0.18 1.25 -2.23 0.00 0.00 178.31 178.53 3ml4 h LEU 195 N 0.88 0.30 -0.25 0.59 5.85 -1.69 -1.36 115.31 119.64 3ml4 h LEU 195 Ca 0.14 -0.00 0.02 0.00 0.84 0.00 0.00 57.88 58.88 3ml4 h LEU 195 Cb 0.65 -0.07 -0.02 0.00 0.37 0.00 0.00 40.66 41.58 3ml4 h LEU 195 CO 0.04 0.22 0.11 -0.26 -0.34 0.00 0.00 178.44 178.21 3ml4 h PHE 196 N 0.37 0.19 -0.97 1.25 -1.00 -1.76 -1.59 116.94 113.43 3ml4 h PHE 196 Ca 0.11 0.01 0.08 0.00 2.81 0.00 0.00 57.97 60.99 3ml4 h PHE 196 Cb -0.02 -0.05 -0.07 0.00 3.61 0.00 0.00 35.95 39.42 3ml4 h PHE 196 CO -0.07 0.10 0.61 -0.44 -1.61 0.00 0.00 178.31 176.91 3ml4 h ASP 197 N 0.23 0.95 0.14 2.17 3.32 -0.38 -2.54 116.42 120.30 3ml4 h ASP 197 Ca 0.10 0.02 -0.01 0.00 0.02 0.00 0.00 57.03 57.17 3ml4 h ASP 197 Cb 0.05 -0.17 0.00 0.00 0.22 0.00 0.00 39.33 39.43 3ml4 h ASP 197 CO -0.09 0.57 -0.07 0.00 -1.72 0.00 0.00 179.24 177.94 3ml4 h ILE 199 N -0.72 1.04 0.00 0.00 5.03 -1.17 0.56 117.51 122.26 3ml4 h ILE 199 Ca -0.02 -0.08 0.00 0.00 -0.12 0.00 0.00 64.86 64.64 3ml4 h ILE 199 Cb 0.52 0.85 0.00 0.00 -3.03 0.00 0.00 36.82 35.16 3ml4 h ILE 199 CO 0.03 0.04 0.00 -0.37 -0.68 0.00 0.00 178.15 177.17 3ml4 h VAL 200 N 0.18 0.00 -0.35 1.67 -1.51 -1.60 0.18 116.25 114.83 3ml4 h VAL 200 Ca 0.05 -0.13 0.00 0.00 -1.23 0.00 0.00 66.70 65.39 3ml4 h VAL 200 Cb -0.01 0.78 0.00 0.00 -2.13 0.00 0.00 31.29 29.93 3ml4 h VAL 200 CO -0.01 0.00 0.00 0.54 -1.23 0.00 0.00 177.57 176.87 3ml4 n ARG 201 N -2.38 2.28 -0.83 5.19 1.74 -0.85 -4.97 116.66 116.83 3ml4 n ARG 201 Ca -0.00 -2.07 0.00 0.00 -0.77 0.00 0.00 57.85 55.01 3ml4 n ARG 201 Cb 0.13 -1.40 0.00 0.00 -1.02 0.00 0.00 32.46 30.17 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 1.09 0.75 3.78 -0.13 0.00 0.63 -5.03 105.19 106.28 3ml4 n GLY 202 Ca 0.15 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.79 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 -2.83 5.05 -0.12 -0.61 1.01 0.12 -2.06 121.20 121.76 3ml4 s ILE 203 Ca 0.00 0.97 -0.19 0.00 0.00 0.00 0.00 60.65 61.43 3ml4 s ILE 203 Cb 0.00 -3.80 -0.04 0.00 0.01 0.00 0.00 42.46 38.63 3ml4 s ILE 203 CO 0.00 0.45 0.54 -0.55 0.00 0.00 0.00 174.94 175.38 3ml4 s SER 204 N -0.28 6.74 0.49 3.58 0.15 -0.17 -2.91 113.70 121.30 3ml4 s SER 204 Ca 0.26 0.88 0.19 0.00 0.70 0.00 0.00 55.95 57.99 3ml4 s SER 204 Cb -0.16 -2.32 1.23 0.00 -1.71 0.00 0.00 66.02 63.06 3ml4 s SER 204 CO 0.13 -0.05 2.00 -0.65 1.20 0.00 0.00 173.24 175.87 3ml4 h PRO 205 N 6.83 0.16 0.05 5.44 0.11 -1.93 0.89 132.00 143.55 3ml4 h PRO 205 Ca -0.40 -0.01 -0.38 0.00 0.11 0.00 0.00 66.00 65.32 3ml4 h PRO 205 Cb 1.18 -0.04 -0.05 0.00 0.11 0.00 0.00 31.00 32.20 3ml4 h PRO 205 CO 0.76 0.11 -2.24 -2.37 -0.21 0.00 0.00 178.00 174.04 3ml4 n THR 206 N -4.44 1.61 1.04 -1.15 5.66 -1.26 -4.56 114.28 111.18 3ml4 n THR 206 Ca 0.08 -0.56 0.11 0.00 -3.05 0.00 0.00 64.05 60.64 3ml4 n THR 206 Cb 0.46 -1.61 0.05 0.00 -1.55 0.00 0.00 70.33 67.68 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 -3.48 0.73 0.00 1.09 5.02 -1.09 -5.08 118.16 115.35 3ml4 n LYS 207 Ca -0.41 -0.57 0.00 0.00 -2.02 0.00 0.00 58.31 55.31 3ml4 n LYS 207 Cb 0.99 -1.49 0.00 0.00 -0.02 0.00 0.00 35.03 34.51 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 1.43 -0.46 3.57 0.72 0.00 0.29 -4.87 105.19 105.87 3ml4 n GLY 208 Ca 0.08 -1.11 -0.45 0.00 0.00 0.00 0.00 46.02 44.54 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 -0.01 1.21 0.00 1.61 -0.02 -1.26 -1.00 135.00 135.52 3ml4 n PRO 209 Ca 0.00 0.42 0.04 0.00 -2.02 0.00 0.00 63.50 61.94 3ml4 n PRO 209 Cb 0.00 -1.77 0.21 0.00 -0.02 0.00 0.00 33.50 31.92 3ml4 n PRO 209 CO 0.00 0.00 0.00 1.19 1.98 0.00 0.00 175.50 178.67