#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1shm s GLN 3 N 0.00 2.35 -0.03 5.55 -0.21 0.26 -4.89 119.66 122.68 1shm s GLN 3 Ca 0.00 -0.83 0.06 0.00 0.02 0.00 0.00 55.36 54.61 1shm s GLN 3 Cb 0.00 -2.20 -0.01 0.00 1.00 0.00 0.00 33.01 31.80 1shm s GLN 3 CO 0.00 0.55 -0.21 -0.51 -2.12 0.00 0.00 175.29 173.00 1shm s LEU 4 N -0.57 2.01 -0.05 2.90 1.43 -1.26 -0.55 118.68 122.59 1shm s LEU 4 Ca 0.08 -0.40 -0.01 0.00 -1.03 0.00 0.00 54.13 52.77 1shm s LEU 4 Cb -0.11 -1.12 0.03 0.00 0.03 0.00 0.00 46.19 45.02 1shm s LEU 4 CO 0.00 0.23 0.03 -1.58 0.23 0.00 0.00 176.35 175.25 1shm s GLN 5 N -0.27 0.26 0.36 1.70 2.00 -0.71 -4.19 119.66 118.82 1shm s GLN 5 Ca 0.02 0.21 -0.08 0.00 -2.00 0.00 0.00 55.36 53.51 1shm s GLN 5 Cb -0.10 -0.68 -0.06 0.00 0.80 0.00 0.00 33.01 32.97 1shm s GLN 5 CO 0.01 -0.28 0.68 -1.21 -0.50 0.00 0.00 175.29 173.99 1shm s GLU 6 N 1.85 3.71 0.27 1.67 8.01 -1.26 -1.31 118.70 131.64 1shm s GLU 6 Ca 0.02 0.27 -0.12 0.00 0.01 0.00 0.00 54.97 55.15 1shm s GLU 6 Cb -0.12 -2.49 0.00 0.00 -4.31 0.00 0.00 34.13 27.20 1shm s GLU 6 CO -0.04 0.06 0.52 -1.54 0.01 0.00 0.00 175.26 174.28 1shm s SER 7 N -3.18 0.03 0.00 -0.19 1.04 0.21 -4.92 113.70 106.69 1shm s SER 7 Ca 0.48 -0.99 0.00 0.00 0.48 0.00 0.00 55.95 55.92 1shm s SER 7 Cb -0.10 0.63 0.00 0.00 0.10 0.00 0.00 66.02 66.64 1shm s SER 7 CO 0.31 -1.22 0.00 0.61 0.98 0.00 0.00 173.24 173.92 1shm n GLY 8 N -0.42 0.66 3.51 7.32 0.00 -1.26 -0.74 105.19 114.25 1shm n GLY 8 Ca -0.02 0.00 -0.28 0.00 0.00 0.00 0.00 46.02 45.72 1shm n GLY 8 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 1shm s GLY 9 N -1.17 1.55 0.00 -0.02 0.00 -1.26 -4.47 107.32 101.95 1shm s GLY 9 Ca 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 44.72 44.61 1shm s GLY 9 CO 0.00 0.60 0.00 0.61 0.00 0.00 0.00 173.10 174.31 1shm n GLY 10 N 0.68 -1.29 2.96 0.20 0.00 -0.86 -5.00 105.19 101.89 1shm n GLY 10 Ca 0.03 -0.93 -0.30 0.00 0.00 0.00 0.00 46.02 44.83 1shm n GLY 10 CO 0.00 0.00 0.00 -2.27 0.00 0.00 0.00 173.32 171.05 1shm s LEU 11 N 0.00 1.96 0.21 0.99 0.20 -1.26 -0.75 118.68 120.03 1shm s LEU 11 Ca 0.00 -0.75 0.01 0.00 0.69 0.00 0.00 54.13 54.08 1shm s LEU 11 Cb 0.00 -1.11 -0.05 0.00 -0.43 0.00 0.00 46.19 44.60 1shm s LEU 11 CO 0.00 -0.14 0.07 0.68 -0.29 0.00 0.00 176.35 176.66 1shm s VAL 12 N 1.49 0.46 0.54 1.68 -7.23 -0.56 -5.01 120.40 111.77 1shm s VAL 12 Ca 0.00 -1.98 -0.09 0.00 -1.81 0.00 0.00 61.98 58.10 1shm s VAL 12 Cb -0.15 -2.39 -0.04 0.00 0.56 0.00 0.00 36.38 34.35 1shm s VAL 12 CO -0.08 -0.20 0.91 -1.10 -0.31 0.00 0.00 175.10 174.32 1shm s GLN 13 N -4.02 3.62 0.27 4.82 -0.21 -1.26 -1.42 119.66 121.46 1shm s GLN 13 Ca 0.32 0.52 -0.30 0.00 0.02 0.00 0.00 55.36 55.92 1shm s GLN 13 Cb 0.07 -2.23 -0.13 0.00 1.00 0.00 0.00 33.01 31.72 1shm s GLN 13 CO 0.09 -0.36 1.34 0.00 -2.12 0.00 0.00 175.29 174.24 1shm n ALA 14 N -2.35 1.02 0.00 6.09 0.00 -0.63 -1.71 120.51 122.93 1shm n ALA 14 Ca 0.04 0.40 0.00 0.00 0.00 0.00 0.00 53.44 53.87 1shm n ALA 14 Cb 0.54 -2.24 0.00 0.00 0.00 0.00 0.00 19.45 17.75 1shm n ALA 14 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1shm n GLY 15 N 1.67 1.85 3.86 0.00 0.00 0.48 -4.95 105.19 108.11 1shm n GLY 15 Ca 0.09 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.81 1shm n GLY 15 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 1shm s GLY 16 N -2.47 1.77 0.10 -0.02 0.00 -0.69 -4.09 107.32 101.92 1shm s GLY 16 Ca 0.00 -1.25 0.05 0.00 0.00 0.00 0.00 44.72 43.52 1shm s GLY 16 CO 0.00 -0.41 -0.13 -0.56 0.00 0.00 0.00 173.10 172.01 1shm s SER 17 N -4.75 1.69 0.15 1.64 0.01 -1.26 -1.67 113.70 109.50 1shm s SER 17 Ca 0.75 -0.74 -0.02 0.00 1.31 0.00 0.00 55.95 57.25 1shm s SER 17 Cb -0.04 -0.04 -0.04 0.00 0.21 0.00 0.00 66.02 66.12 1shm s SER 17 CO 0.54 -0.16 0.09 -0.76 0.41 0.00 0.00 173.24 173.36 1shm s LEU 18 N -2.20 1.58 -0.13 2.44 1.43 -0.50 -5.01 118.68 116.28 1shm s LEU 18 Ca 0.04 -1.21 -0.03 0.00 -1.03 0.00 0.00 54.13 51.90 1shm s LEU 18 Cb -0.06 0.40 0.05 0.00 0.03 0.00 0.00 46.19 46.61 1shm s LEU 18 CO 0.02 -0.77 0.04 -0.60 0.23 0.00 0.00 176.35 175.28 1shm s ARG 19 N -4.06 0.39 0.39 1.70 3.52 -1.26 -0.61 118.95 119.02 1shm s ARG 19 Ca 0.26 -0.08 -0.18 0.00 -0.13 0.00 0.00 55.73 55.60 1shm s ARG 19 Cb 0.07 -1.51 -0.10 0.00 -1.56 0.00 0.00 34.95 31.85 1shm s ARG 19 CO 0.04 -0.51 0.86 -0.51 -0.81 0.00 0.00 175.30 174.36 1shm s LEU 20 N 2.01 3.97 0.04 -0.88 1.43 0.02 -4.60 118.68 120.67 1shm s LEU 20 Ca 0.02 1.50 0.08 0.00 -1.03 0.00 0.00 54.13 54.69 1shm s LEU 20 Cb -0.15 -4.33 -0.03 0.00 0.03 0.00 0.00 46.19 41.71 1shm s LEU 20 CO -0.07 -0.31 -0.22 -0.44 0.23 0.00 0.00 176.35 175.55 1shm s SER 21 N -2.29 2.60 -0.19 2.29 0.01 0.08 -0.61 113.70 115.59 1shm s SER 21 Ca 0.58 -0.52 -0.03 0.00 1.31 0.00 0.00 55.95 57.29 1shm s SER 21 Cb -0.10 -0.23 0.06 0.00 0.21 0.00 0.00 66.02 65.97 1shm s SER 21 CO 0.16 0.19 0.04 0.00 0.41 0.00 0.00 173.24 174.04 1shm s ALA 23 N 1.89 3.47 0.07 0.00 0.00 -0.43 -1.80 121.76 124.96 1shm s ALA 23 Ca -0.00 -0.13 -0.11 0.00 0.00 0.00 0.00 51.96 51.71 1shm s ALA 23 Cb -0.17 -2.68 -0.06 0.00 0.00 0.00 0.00 23.12 20.21 1shm s ALA 23 CO -0.09 0.03 0.42 0.00 0.00 0.00 0.00 175.76 176.12 1shm s ALA 24 N 0.47 3.70 0.29 0.00 0.00 -0.58 -1.74 121.76 123.91 1shm s ALA 24 Ca 0.28 -0.32 -0.00 0.00 0.00 0.00 0.00 51.96 51.91 1shm s ALA 24 Cb -0.16 -2.32 -0.02 0.00 0.00 0.00 0.00 23.12 20.62 1shm s ALA 24 CO 0.12 0.54 0.32 -1.54 0.00 0.00 0.00 175.76 175.20 1shm s SER 25 N -1.62 0.82 0.73 0.00 1.04 0.29 -4.92 113.70 110.03 1shm s SER 25 Ca 0.32 -1.48 0.00 0.00 0.48 0.00 0.00 55.95 55.27 1shm s SER 25 Cb -0.15 0.55 0.00 0.00 0.10 0.00 0.00 66.02 66.52 1shm s SER 25 CO 0.17 -1.09 0.00 0.61 0.98 0.00 0.00 173.24 173.92 1shm n GLY 26 N -0.48 1.06 2.97 7.32 0.00 -1.26 -0.58 105.19 114.23 1shm n GLY 26 Ca 0.03 -0.79 -0.42 0.00 0.00 0.00 0.00 46.02 44.84 1shm n GLY 26 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1shm n ALA 27 N 7.54 5.03 1.33 4.61 0.00 -1.26 -4.70 120.51 133.05 1shm n ALA 27 Ca 0.00 -4.04 0.14 0.00 0.00 0.00 0.00 53.44 49.54 1shm n ALA 27 Cb 0.00 -3.34 0.49 0.00 0.00 0.00 0.00 19.45 16.60 1shm n ALA 27 CO 0.00 0.00 0.00 0.25 0.00 0.00 0.00 177.50 177.75 1shm n THR 28 N 4.73 0.00 -0.22 0.00 -2.24 -1.26 -3.60 114.28 111.68 1shm n THR 28 Ca 0.46 -0.10 -0.08 0.00 -2.27 0.00 0.00 64.05 62.06 1shm n THR 28 Cb 0.40 0.18 0.03 0.00 -2.10 0.00 0.00 70.33 68.83 1shm n THR 28 CO 0.00 0.00 0.00 1.23 -0.57 0.00 0.00 175.07 175.73 1shm h GLY 29 N 4.94 1.07 -1.77 3.38 0.00 -1.99 -3.44 103.07 105.26 1shm h GLY 29 Ca 0.00 -0.67 -0.48 0.00 0.00 0.00 0.00 47.33 46.18 1shm h GLY 29 CO 0.00 0.62 0.38 -1.35 0.00 0.00 0.00 176.54 176.19 1shm s SER 30 N -6.31 6.26 -0.18 0.19 1.04 -1.24 -5.03 113.70 108.42 1shm s SER 30 Ca -0.12 1.70 -0.10 0.00 0.48 0.00 0.00 55.95 57.90 1shm s SER 30 Cb 0.13 -2.52 -0.05 0.00 0.10 0.00 0.00 66.02 63.68 1shm s SER 30 CO 0.82 -0.84 0.17 -0.89 0.98 0.00 0.00 173.24 173.48 1shm s THR 31 N -2.50 5.39 0.04 2.02 2.01 -1.26 -5.09 115.64 116.25 1shm s THR 31 Ca 0.62 0.28 0.01 0.00 0.31 0.00 0.00 61.69 62.90 1shm s THR 31 Cb -0.13 -3.50 -0.02 0.00 0.01 0.00 0.00 72.50 68.86 1shm s THR 31 CO 0.32 0.45 -0.06 -0.31 -0.69 0.00 0.00 174.62 174.34 1shm s TYR 32 N 0.19 0.55 0.56 4.92 1.51 -1.26 -5.04 117.35 118.78 1shm s TYR 32 Ca 0.11 -0.55 -0.16 0.00 -1.01 0.00 0.00 57.07 55.46 1shm s TYR 32 Cb -0.12 -0.34 -0.05 0.00 -0.11 0.00 0.00 41.96 41.34 1shm s TYR 32 CO 0.00 -0.13 1.03 -0.51 -1.11 0.00 0.00 175.55 174.84 1shm s ASP 33 N -1.65 6.10 0.08 2.29 1.01 -0.09 -4.35 116.67 120.05 1shm s ASP 33 Ca -0.10 1.74 0.05 0.00 0.71 0.00 0.00 52.55 54.96 1shm s ASP 33 Cb -0.09 -2.53 -0.03 0.00 1.01 0.00 0.00 42.92 41.29 1shm s ASP 33 CO -0.01 -0.95 -0.15 -0.04 0.21 0.00 0.00 175.17 174.24 1shm s MET 34 N -4.01 0.85 0.05 8.23 -1.94 -0.88 -2.05 119.30 119.56 1shm s MET 34 Ca 0.62 -0.98 -0.00 0.00 -1.71 0.00 0.00 55.69 53.61 1shm s MET 34 Cb -0.14 -0.88 -0.04 0.00 2.01 0.00 0.00 34.83 35.78 1shm s MET 34 CO 0.34 0.20 -0.04 0.20 -0.01 0.00 0.00 175.02 175.71 1shm s GLY 35 N -1.78 0.47 -0.05 -0.03 0.00 0.19 -1.17 107.32 104.95 1shm s GLY 35 Ca -0.01 -1.11 0.01 0.00 0.00 0.00 0.00 44.72 43.60 1shm s GLY 35 CO 0.02 -1.21 -0.04 -0.98 0.00 0.00 0.00 173.10 170.89 1shm s TRP 36 N -3.42 3.00 0.13 1.90 0.52 0.17 -1.10 118.94 120.15 1shm s TRP 36 Ca 0.03 0.06 0.02 0.00 0.02 0.00 0.00 56.10 56.24 1shm s TRP 36 Cb 0.04 -1.71 -0.04 0.00 -1.15 0.00 0.00 33.47 30.61 1shm s TRP 36 CO -0.08 0.39 -0.04 -0.06 0.02 0.00 0.00 176.95 177.18 1shm s PHE 37 N -0.90 1.05 -0.02 -1.98 0.40 0.43 -1.43 117.98 115.54 1shm s PHE 37 Ca 0.14 -0.94 -0.08 0.00 -0.60 0.00 0.00 56.93 55.45 1shm s PHE 37 Cb -0.11 -0.60 0.01 0.00 0.51 0.00 0.00 43.02 42.83 1shm s PHE 37 CO 0.04 -0.15 0.18 -0.98 0.70 0.00 0.00 175.22 175.00 1shm s ARG 38 N -3.86 0.47 -0.13 0.44 1.70 -0.31 -0.88 118.95 116.37 1shm s ARG 38 Ca 0.17 -0.23 -0.04 0.00 -0.47 0.00 0.00 55.73 55.16 1shm s ARG 38 Cb 0.05 0.20 0.06 0.00 -0.57 0.00 0.00 34.95 34.70 1shm s ARG 38 CO -0.01 -0.11 0.19 -1.14 -1.08 0.00 0.00 175.30 173.15 1shm s GLN 39 N -1.08 0.10 0.21 3.89 0.74 0.36 -1.27 119.66 122.60 1shm s GLN 39 Ca -0.12 0.43 -0.23 0.00 0.05 0.00 0.00 55.36 55.49 1shm s GLN 39 Cb -0.06 -0.65 -0.08 0.00 1.10 0.00 0.00 33.01 33.31 1shm s GLN 39 CO 0.02 -0.44 0.79 0.00 -0.55 0.00 0.00 175.29 175.11 1shm s ALA 40 N 2.31 3.39 -0.12 1.58 0.00 -1.26 -1.64 121.76 126.03 1shm s ALA 40 Ca 0.04 0.32 -0.38 0.00 0.00 0.00 0.00 51.96 51.95 1shm s ALA 40 Cb -0.13 -2.95 -0.15 0.00 0.00 0.00 0.00 23.12 19.89 1shm s ALA 40 CO -0.08 0.28 1.67 -2.30 0.00 0.00 0.00 175.76 175.33 1shm n PRO 41 N 1.11 1.45 -0.20 0.00 -0.02 -1.26 -1.19 135.00 134.89 1shm n PRO 41 Ca -0.03 0.53 0.00 0.00 -2.02 0.00 0.00 63.50 61.98 1shm n PRO 41 Cb 0.50 -2.25 0.00 0.00 -0.02 0.00 0.00 33.50 31.73 1shm n PRO 41 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1shm n GLY 42 N 3.78 0.98 3.59 -1.23 0.00 -1.26 -5.05 105.19 106.00 1shm n GLY 42 Ca 0.23 0.00 -0.25 0.00 0.00 0.00 0.00 46.02 46.00 1shm n GLY 42 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1shm s LYS 43 N -0.59 2.11 0.43 1.61 1.02 -0.33 -5.11 119.74 118.87 1shm s LYS 43 Ca 0.00 -1.39 -0.25 0.00 0.02 0.00 0.00 55.97 54.35 1shm s LYS 43 Cb 0.00 -2.11 -0.08 0.00 -0.52 0.00 0.00 37.83 35.12 1shm s LYS 43 CO 0.00 0.39 1.23 -2.00 -0.92 0.00 0.00 175.35 174.05 1shm s GLU 44 N -3.26 3.89 0.40 1.68 2.12 -1.26 -4.61 118.70 117.65 1shm s GLU 44 Ca 0.28 1.97 -0.26 0.00 0.36 0.00 0.00 54.97 57.32 1shm s GLU 44 Cb -0.07 -2.62 -0.08 0.00 0.26 0.00 0.00 34.13 31.62 1shm s GLU 44 CO 0.17 -0.50 1.22 0.50 -0.54 0.00 0.00 175.26 176.11 1shm s ARG 45 N -2.41 4.03 0.08 4.30 3.52 -1.26 -4.73 118.95 122.49 1shm s ARG 45 Ca 0.59 1.96 0.05 0.00 -0.13 0.00 0.00 55.73 58.21 1shm s ARG 45 Cb -0.34 -2.72 -0.03 0.00 -1.56 0.00 0.00 34.95 30.30 1shm s ARG 45 CO 0.42 -0.38 -0.13 -1.83 -0.81 0.00 0.00 175.30 172.57 1shm s GLU 46 N -2.25 0.83 0.43 5.12 -1.05 -0.40 -4.96 118.70 116.43 1shm s GLU 46 Ca 0.57 -1.01 -0.24 0.00 -0.15 0.00 0.00 54.97 54.13 1shm s GLU 46 Cb -0.34 -0.76 -0.08 0.00 -0.44 0.00 0.00 34.13 32.51 1shm s GLU 46 CO 0.43 0.16 1.22 -1.12 0.95 0.00 0.00 175.26 176.89 1shm s SER 47 N -1.94 6.26 -0.09 0.83 0.01 -1.26 -1.17 113.70 116.35 1shm s SER 47 Ca 0.00 2.45 -0.05 0.00 1.31 0.00 0.00 55.95 59.66 1shm s SER 47 Cb -0.08 -2.62 -0.04 0.00 0.21 0.00 0.00 66.02 63.49 1shm s SER 47 CO 0.02 -0.86 -0.12 0.52 0.41 0.00 0.00 173.24 173.21 1shm n VAL 48 N -0.16 0.51 -3.51 3.43 0.31 -0.51 -4.70 118.33 113.69 1shm n VAL 48 Ca 0.05 -0.12 -0.15 0.00 -0.01 0.00 0.00 64.34 64.11 1shm n VAL 48 Cb 0.46 -1.63 -0.05 0.00 -0.91 0.00 0.00 33.84 31.71 1shm n VAL 48 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 1shm s ALA 49 N -2.17 -1.77 0.06 3.52 0.00 -1.14 -0.90 121.76 119.37 1shm s ALA 49 Ca -0.13 1.19 -0.02 0.00 0.00 0.00 0.00 51.96 53.00 1shm s ALA 49 Cb 0.05 0.08 -0.03 0.00 0.00 0.00 0.00 23.12 23.21 1shm s ALA 49 CO 0.16 -0.45 0.01 0.00 0.00 0.00 0.00 175.76 175.48 1shm s ALA 50 N -1.76 0.37 -0.06 0.00 0.00 -0.32 -0.65 121.76 119.33 1shm s ALA 50 Ca -0.06 -1.09 -0.04 0.00 0.00 0.00 0.00 51.96 50.76 1shm s ALA 50 Cb -0.00 0.31 0.03 0.00 0.00 0.00 0.00 23.12 23.45 1shm s ALA 50 CO 0.03 -0.39 0.16 -1.50 0.00 0.00 0.00 175.76 174.06 1shm s ILE 51 N -3.87 -0.02 -0.01 0.00 2.07 -0.32 -0.78 121.20 118.28 1shm s ILE 51 Ca 0.06 0.07 -0.30 0.00 -1.41 0.00 0.00 60.65 59.07 1shm s ILE 51 Cb 0.07 -0.24 -0.03 0.00 0.13 0.00 0.00 42.46 42.39 1shm s ILE 51 CO -0.10 0.03 0.99 0.21 -1.91 0.00 0.00 174.94 174.16 1shm s ASN 52 N 0.54 7.34 0.15 4.50 3.84 -0.04 -2.06 114.94 129.20 1shm s ASN 52 Ca -0.04 1.66 -0.12 0.00 0.21 0.00 0.00 52.86 54.58 1shm s ASN 52 Cb -0.05 -2.57 0.00 0.00 -0.55 0.00 0.00 41.25 38.08 1shm s ASN 52 CO -0.03 -0.29 1.57 -0.25 -2.79 0.00 0.00 177.10 175.31 1shm h TRP 52 N 6.83 0.98 -0.06 0.43 2.91 -1.90 -0.75 115.95 124.40 1shm h TRP 52 Ca -0.40 -0.20 -0.02 0.00 1.13 0.00 0.00 58.89 59.40 1shm h TRP 52 Cb 1.21 -0.24 -0.00 0.00 -0.51 0.00 0.00 29.16 29.62 1shm h TRP 52 CO 0.68 0.95 -0.04 0.78 -1.03 0.00 0.00 178.44 179.79 1shm h GLY 53 N 0.73 0.13 0.66 2.65 0.00 -1.93 -3.35 103.07 101.96 1shm h GLY 53 Ca 0.12 -0.13 0.00 0.00 0.00 0.00 0.00 47.33 47.33 1shm h GLY 53 CO 0.04 0.11 -1.03 -1.14 0.00 0.00 0.00 176.54 174.53 1shm n SER 54 N -4.78 0.61 -1.89 0.19 3.41 -1.25 -4.94 113.62 104.97 1shm n SER 54 Ca -0.07 -0.12 -0.21 0.00 -0.26 0.00 0.00 58.87 58.21 1shm n SER 54 Cb 0.26 0.75 -0.06 0.00 -0.26 0.00 0.00 64.21 64.91 1shm n SER 54 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 1shm n ALA 55 N -1.88 -0.43 -1.90 7.33 0.00 -0.29 -4.97 120.51 118.38 1shm n ALA 55 Ca 0.02 0.27 -0.42 0.00 0.00 0.00 0.00 53.44 53.31 1shm n ALA 55 Cb 0.45 -2.09 -0.03 0.00 0.00 0.00 0.00 19.45 17.78 1shm n ALA 55 CO 0.00 0.00 0.00 0.20 0.00 0.00 0.00 177.50 177.70 1shm s GLY 56 N -2.49 1.91 0.18 0.00 0.00 -1.24 -4.73 107.32 100.95 1shm s GLY 56 Ca 0.00 1.37 0.07 0.00 0.00 0.00 0.00 44.72 46.16 1shm s GLY 56 CO 0.00 2.49 0.05 -0.51 0.00 0.00 0.00 173.10 175.12 1shm s THR 57 N 0.58 3.96 0.00 0.90 -4.23 -1.26 -0.86 115.64 114.72 1shm s THR 57 Ca 0.65 -1.35 0.01 0.00 -1.18 0.00 0.00 61.69 59.82 1shm s THR 57 Cb -0.43 -3.01 -0.00 0.00 1.34 0.00 0.00 72.50 70.39 1shm s THR 57 CO 0.38 -0.13 -0.03 -0.31 -0.54 0.00 0.00 174.62 173.98 1shm s TYR 58 N -1.79 0.27 -0.01 3.99 1.51 0.04 -4.98 117.35 116.39 1shm s TYR 58 Ca 0.29 -0.08 0.01 0.00 -1.01 0.00 0.00 57.07 56.28 1shm s TYR 58 Cb -0.09 -0.18 0.00 0.00 -0.11 0.00 0.00 41.96 41.58 1shm s TYR 58 CO 0.20 -0.01 -0.04 0.71 -1.11 0.00 0.00 175.55 175.30 1shm s TYR 59 N -0.17 0.36 0.58 2.71 2.02 -1.26 -1.17 117.35 120.42 1shm s TYR 59 Ca 0.00 -0.06 -0.19 0.00 -0.37 0.00 0.00 57.07 56.45 1shm s TYR 59 Cb -0.02 -0.26 -0.04 0.00 -0.40 0.00 0.00 41.96 41.24 1shm s TYR 59 CO -0.00 -0.03 1.15 0.00 -1.57 0.00 0.00 175.55 175.10 1shm s ALA 60 N 0.06 2.61 0.36 3.71 0.00 -0.08 -4.92 121.76 123.51 1shm s ALA 60 Ca -0.00 0.84 0.05 0.00 0.00 0.00 0.00 51.96 52.85 1shm s ALA 60 Cb -0.03 -3.38 0.72 0.00 0.00 0.00 0.00 23.12 20.43 1shm s ALA 60 CO -0.00 -0.96 1.97 1.03 0.00 0.00 0.00 175.76 177.80 1shm h SER 61 N 0.93 0.67 0.43 0.00 0.87 -1.94 -2.71 113.55 111.79 1shm h SER 61 Ca -0.50 -0.00 -0.01 0.00 -1.23 0.00 0.00 61.79 60.05 1shm h SER 61 Cb 1.27 -0.15 -0.00 0.00 -0.44 0.00 0.00 62.40 63.08 1shm h SER 61 CO 0.56 0.45 -0.07 0.77 -0.53 0.00 0.00 176.83 178.01 1shm h SER 62 N 0.77 0.00 -0.01 6.23 4.64 -1.95 -3.06 113.55 120.16 1shm h SER 62 Ca 0.29 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.61 1shm h SER 62 Cb 0.17 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.26 1shm h SER 62 CO -0.09 0.07 0.00 1.33 -0.87 0.00 0.00 176.83 177.27 1shm n VAL 63 N -3.40 0.03 -1.67 0.95 0.24 -1.04 -5.01 118.33 108.42 1shm n VAL 63 Ca -0.02 -0.52 -0.45 0.00 -2.04 0.00 0.00 64.34 61.32 1shm n VAL 63 Cb 0.22 1.08 -0.04 0.00 -1.47 0.00 0.00 33.84 33.63 1shm n VAL 63 CO 0.00 0.00 0.00 0.54 -2.14 0.00 0.00 176.83 175.23 1shm n ARG 64 N 0.26 2.16 -0.52 7.34 1.74 -1.10 -1.96 116.66 124.57 1shm n ARG 64 Ca 0.03 0.78 0.00 0.00 -0.77 0.00 0.00 57.85 57.89 1shm n ARG 64 Cb 0.13 -2.52 0.00 0.00 -1.02 0.00 0.00 32.46 29.04 1shm n ARG 64 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 1shm n GLY 65 N 3.08 1.75 0.01 -0.13 0.00 -1.26 -4.79 105.19 103.86 1shm n GLY 65 Ca 0.15 0.00 -0.01 0.00 0.00 0.00 0.00 46.02 46.16 1shm n GLY 65 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1shm n ARG 66 N -2.00 0.03 -4.24 1.61 1.74 -0.85 -5.04 116.66 107.92 1shm n ARG 66 Ca 0.00 0.01 -0.32 0.00 -0.77 0.00 0.00 57.85 56.77 1shm n ARG 66 Cb 0.00 -1.02 -0.09 0.00 -1.02 0.00 0.00 32.46 30.33 1shm n ARG 66 CO 0.00 0.00 0.00 -0.06 -1.52 0.00 0.00 177.63 176.05 1shm s PHE 67 N -2.03 3.04 -0.07 -1.55 0.40 -0.83 -1.70 117.98 115.24 1shm s PHE 67 Ca -0.02 0.04 0.01 0.00 -0.60 0.00 0.00 56.93 56.36 1shm s PHE 67 Cb 0.00 -1.62 0.02 0.00 0.51 0.00 0.00 43.02 41.93 1shm s PHE 67 CO 0.03 0.46 -0.08 0.99 0.70 0.00 0.00 175.22 177.33 1shm s THR 68 N -1.16 0.84 -0.08 0.64 2.01 -0.19 -4.86 115.64 112.83 1shm s THR 68 Ca 0.22 -0.26 -0.05 0.00 0.31 0.00 0.00 61.69 61.91 1shm s THR 68 Cb -0.12 -0.83 -0.04 0.00 0.01 0.00 0.00 72.50 71.53 1shm s THR 68 CO 0.13 0.30 0.12 -0.51 -0.69 0.00 0.00 174.62 173.98 1shm s ILE 69 N 1.07 5.23 0.18 1.82 2.07 -1.26 -0.97 121.20 129.33 1shm s ILE 69 Ca -0.08 -0.01 -0.13 0.00 -1.41 0.00 0.00 60.65 59.03 1shm s ILE 69 Cb -0.14 -3.32 0.01 0.00 0.13 0.00 0.00 42.46 39.14 1shm s ILE 69 CO -0.01 0.52 0.39 -0.94 -1.91 0.00 0.00 174.94 173.00 1shm s SER 70 N -1.28 -0.08 -0.04 4.50 1.04 -0.85 -4.99 113.70 111.99 1shm s SER 70 Ca 0.18 -0.71 -0.08 0.00 0.48 0.00 0.00 55.95 55.82 1shm s SER 70 Cb -0.12 0.50 0.01 0.00 0.10 0.00 0.00 66.02 66.51 1shm s SER 70 CO 0.08 -0.97 0.18 0.00 0.98 0.00 0.00 173.24 173.52 1shm s ARG 71 N -3.93 0.36 -0.24 4.02 1.04 -1.26 -1.14 118.95 117.80 1shm s ARG 71 Ca 0.14 -0.02 0.01 0.00 -1.04 0.00 0.00 55.73 54.82 1shm s ARG 71 Cb 0.01 0.16 0.04 0.00 -2.04 0.00 0.00 34.95 33.13 1shm s ARG 71 CO -0.01 -0.07 -0.11 0.34 -0.04 0.00 0.00 175.30 175.41 1shm s ASP 72 N -0.58 4.17 0.23 -2.89 -1.08 -0.58 -5.02 116.67 110.91 1shm s ASP 72 Ca -0.07 -1.08 -0.05 0.00 -0.52 0.00 0.00 52.55 50.83 1shm s ASP 72 Cb -0.04 -1.58 0.22 0.00 -1.46 0.00 0.00 42.92 40.06 1shm s ASP 72 CO 0.01 -0.14 1.73 -1.13 0.52 0.00 0.00 175.17 176.16 1shm h ASN 73 N 7.89 0.92 -0.91 -0.34 -1.24 -1.96 -1.48 115.58 118.47 1shm h ASN 73 Ca -0.29 -0.22 0.00 0.00 0.71 0.00 0.00 56.30 56.51 1shm h ASN 73 Cb 1.08 -0.24 -0.04 0.00 0.73 0.00 0.00 38.32 39.84 1shm h ASN 73 CO 0.54 0.94 0.58 0.00 -1.29 0.00 0.00 177.43 178.20 1shm h ALA 74 N 1.16 1.15 -0.01 1.57 0.00 -1.97 -2.69 119.26 118.48 1shm h ALA 74 Ca 0.18 -0.08 0.00 0.00 0.00 0.00 0.00 54.91 55.01 1shm h ALA 74 Cb 0.44 -0.37 0.00 0.00 0.00 0.00 0.00 17.79 17.86 1shm h ALA 74 CO 0.02 0.58 -0.33 1.63 0.00 0.00 0.00 179.25 181.14 1shm n LYS 75 N -4.42 0.63 -4.01 0.00 5.02 -1.18 -4.95 118.16 109.25 1shm n LYS 75 Ca 0.10 -0.38 -0.28 0.00 -2.02 0.00 0.00 58.31 55.73 1shm n LYS 75 Cb 0.03 -1.49 -0.02 0.00 -0.02 0.00 0.00 35.03 33.54 1shm n LYS 75 CO 0.00 0.00 0.00 1.63 -0.52 0.00 0.00 177.40 178.51 1shm n LYS 76 N -0.86 -3.52 -4.54 1.97 4.76 -0.58 -4.77 118.16 110.63 1shm n LYS 76 Ca 0.10 0.42 -0.21 0.00 -2.87 0.00 0.00 58.31 55.76 1shm n LYS 76 Cb 0.35 -4.78 -0.15 0.00 -1.84 0.00 0.00 35.03 28.61 1shm n LYS 76 CO 0.00 0.00 0.00 0.99 -1.37 0.00 0.00 177.40 177.02 1shm s THR 77 N -3.72 0.97 0.02 -0.18 2.01 -1.11 -1.53 115.64 112.09 1shm s THR 77 Ca 0.25 -0.54 0.03 0.00 0.31 0.00 0.00 61.69 61.74 1shm s THR 77 Cb -0.13 -0.81 -0.03 0.00 0.01 0.00 0.00 72.50 71.53 1shm s THR 77 CO 0.89 0.26 -0.06 -0.69 -0.69 0.00 0.00 174.62 174.33 1shm s VAL 78 N -0.32 3.71 0.05 3.82 1.01 -0.75 -1.53 120.40 126.40 1shm s VAL 78 Ca 0.04 -0.81 0.07 0.00 0.00 0.00 0.00 61.98 61.28 1shm s VAL 78 Cb -0.05 -2.64 -0.03 0.00 0.00 0.00 0.00 36.38 33.66 1shm s VAL 78 CO -0.00 0.35 -0.20 -0.31 0.00 0.00 0.00 175.10 174.93 1shm s TYR 79 N -1.05 1.74 -0.36 5.22 1.51 -0.29 -0.39 117.35 123.74 1shm s TYR 79 Ca 0.18 -0.38 0.03 0.00 -1.01 0.00 0.00 57.07 55.90 1shm s TYR 79 Cb -0.11 -1.03 0.10 0.00 -0.11 0.00 0.00 41.96 40.82 1shm s TYR 79 CO 0.09 0.10 0.09 -1.17 -1.11 0.00 0.00 175.55 173.55 1shm s LEU 80 N -1.28 4.22 0.02 -1.29 0.20 0.22 -2.01 118.68 118.76 1shm s LEU 80 Ca 0.07 -2.18 -0.30 0.00 0.69 0.00 0.00 54.13 52.40 1shm s LEU 80 Cb -0.09 -1.48 -0.05 0.00 -0.43 0.00 0.00 46.19 44.14 1shm s LEU 80 CO 0.02 -0.37 1.17 -1.58 -0.29 0.00 0.00 176.35 175.30 1shm s GLN 81 N 0.87 4.43 -0.22 1.98 2.00 -0.14 -0.80 119.66 127.77 1shm s GLN 81 Ca 0.12 1.70 0.01 0.00 -2.00 0.00 0.00 55.36 55.19 1shm s GLN 81 Cb -0.20 -3.42 0.05 0.00 0.80 0.00 0.00 33.01 30.24 1shm s GLN 81 CO -0.10 -0.28 -0.09 -1.64 -0.50 0.00 0.00 175.29 172.68 1shm s MET 82 N 1.37 1.98 0.33 1.67 -1.94 0.22 -1.02 119.30 121.92 1shm s MET 82 Ca 0.57 -1.00 0.08 0.00 -1.71 0.00 0.00 55.69 53.63 1shm s MET 82 Cb -0.27 -2.58 -0.04 0.00 2.01 0.00 0.00 34.83 33.94 1shm s MET 82 CO 0.27 -0.51 0.11 -0.80 -0.01 0.00 0.00 175.02 174.09 1shm s ASN 82 N 1.33 4.61 -1.42 3.03 0.01 -0.69 -1.42 114.94 120.40 1shm s ASN 82 Ca -0.04 -0.79 -0.01 0.00 -0.71 0.00 0.00 52.86 51.31 1shm s ASN 82 Cb -0.18 -0.72 0.01 0.00 0.41 0.00 0.00 41.25 40.77 1shm s ASN 82 CO -0.07 -0.27 0.43 -1.20 -1.51 0.00 0.00 177.10 174.49 1shm n SER 82 N -1.11 -0.43 -4.75 -1.22 7.64 -1.16 -4.67 113.62 107.92 1shm n SER 82 Ca -0.03 -1.00 -0.38 0.00 1.01 0.00 0.00 58.87 58.46 1shm n SER 82 Cb 0.61 -3.05 0.04 0.00 -1.01 0.00 0.00 64.21 60.80 1shm n SER 82 CO 0.00 0.00 0.00 -0.76 -3.01 0.00 0.00 175.04 171.27 1shm s LEU 82 N -6.98 3.79 0.13 -3.43 1.43 -0.67 -4.66 118.68 108.29 1shm s LEU 82 Ca 0.03 2.66 0.08 0.00 -1.03 0.00 0.00 54.13 55.88 1shm s LEU 82 Cb -0.02 -4.37 -0.04 0.00 0.03 0.00 0.00 46.19 41.79 1shm s LEU 82 CO 0.89 -1.60 -0.20 -0.54 0.23 0.00 0.00 176.35 175.13 1shm s LYS 83 N -3.02 1.20 0.33 1.70 1.02 -1.26 -0.38 119.74 119.32 1shm s LYS 83 Ca 0.74 -1.27 0.10 0.00 0.02 0.00 0.00 55.97 55.55 1shm s LYS 83 Cb -0.38 -1.38 0.86 0.00 -0.52 0.00 0.00 37.83 36.41 1shm s LYS 83 CO 0.44 0.30 1.76 -1.35 -0.92 0.00 0.00 175.35 175.58 1shm h PRO 84 N 3.72 0.61 0.00 -1.68 0.11 -1.88 0.99 132.00 133.88 1shm h PRO 84 Ca -0.45 -0.04 0.00 0.00 0.11 0.00 0.00 66.00 65.63 1shm h PRO 84 Cb 1.19 -0.14 0.00 0.00 0.11 0.00 0.00 31.00 32.16 1shm h PRO 84 CO 0.44 0.41 0.00 -0.85 -0.21 0.00 0.00 178.00 177.79 1shm n GLU 85 N -4.77 0.05 0.00 1.05 0.00 -1.26 -1.71 120.64 113.99 1shm n GLU 85 Ca 0.25 0.25 0.13 0.00 0.00 0.00 0.00 57.16 57.79 1shm n GLU 85 Cb 0.68 -1.50 0.69 0.00 0.00 0.00 0.00 31.44 31.32 1shm n GLU 85 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.13 176.88 1shm n ASP 86 N -1.44 0.00 -4.71 -1.84 8.00 0.34 -4.86 116.55 112.05 1shm n ASP 86 Ca 0.04 -0.17 -0.42 0.00 0.71 0.00 0.00 54.79 54.95 1shm n ASP 86 Cb 0.14 -0.26 -0.03 0.00 -0.02 0.00 0.00 41.12 40.95 1shm n ASP 86 CO 0.00 0.00 0.00 -0.89 -0.39 0.00 0.00 177.20 175.92 1shm s THR 87 N -2.52 2.94 0.00 -3.53 2.01 -0.70 -4.89 115.64 108.95 1shm s THR 87 Ca 0.27 0.58 0.00 0.00 0.31 0.00 0.00 61.69 62.85 1shm s THR 87 Cb 0.18 -3.37 0.00 0.00 0.01 0.00 0.00 72.50 69.32 1shm s THR 87 CO 0.40 0.03 0.00 0.00 -0.69 0.00 0.00 174.62 174.36 1shm n ALA 88 N 4.61 0.00 -2.69 7.40 0.00 -0.70 -4.62 120.51 124.51 1shm n ALA 88 Ca 0.14 0.00 -0.41 0.00 0.00 0.00 0.00 53.44 53.17 1shm n ALA 88 Cb 0.40 0.00 -0.04 0.00 0.00 0.00 0.00 19.45 19.81 1shm n ALA 88 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.50 177.58 1shm s VAL 89 N -2.00 4.91 -0.23 0.00 1.01 -0.65 -1.47 120.40 121.97 1shm s VAL 89 Ca 0.00 1.71 -0.09 0.00 0.00 0.00 0.00 61.98 63.60 1shm s VAL 89 Cb 0.00 -4.17 -0.04 0.00 0.00 0.00 0.00 36.38 32.17 1shm s VAL 89 CO 0.00 0.10 0.12 -0.31 0.00 0.00 0.00 175.10 175.01 1shm s TYR 90 N 1.60 3.23 0.04 5.22 1.51 0.10 -0.49 117.35 128.56 1shm s TYR 90 Ca 0.42 0.03 0.08 0.00 -1.01 0.00 0.00 57.07 56.59 1shm s TYR 90 Cb -0.18 -2.22 -0.03 0.00 -0.11 0.00 0.00 41.96 39.42 1shm s TYR 90 CO 0.17 -0.03 -0.24 0.99 -1.11 0.00 0.00 175.55 175.33 1shm s THR 91 N 1.07 1.92 0.03 -0.71 2.01 -0.05 -1.02 115.64 118.89 1shm s THR 91 Ca 0.06 -1.27 -0.01 0.00 0.31 0.00 0.00 61.69 60.78 1shm s THR 91 Cb -0.14 -1.65 -0.04 0.00 0.01 0.00 0.00 72.50 70.69 1shm s THR 91 CO 0.04 0.32 0.18 0.00 -0.69 0.00 0.00 174.62 174.46 1shm s GLY 93 N -2.19 0.17 0.03 0.00 0.00 -0.26 -0.74 107.32 104.33 1shm s GLY 93 Ca 0.30 -0.48 0.05 0.00 0.00 0.00 0.00 44.72 44.59 1shm s GLY 93 CO 0.22 -0.60 -0.15 0.00 0.00 0.00 0.00 173.10 172.58 1shm s ALA 94 N -2.08 1.22 0.00 3.20 0.00 -0.05 -0.64 121.76 123.41 1shm s ALA 94 Ca -0.10 -0.81 0.00 0.00 0.00 0.00 0.00 51.96 51.05 1shm s ALA 94 Cb -0.04 -0.21 0.00 0.00 0.00 0.00 0.00 23.12 22.86 1shm s ALA 94 CO -0.02 0.25 0.00 0.41 0.00 0.00 0.00 175.76 176.39 1shm n GLY 95 N 2.01 1.07 2.86 0.00 0.00 -0.87 -0.37 105.19 109.89 1shm n GLY 95 Ca -0.17 -0.01 -0.23 0.00 0.00 0.00 0.00 46.02 45.61 1shm n GLY 95 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1shm s ARG 96 N 4.28 1.00 0.44 1.61 0.52 -1.22 -0.92 118.95 124.67 1shm s ARG 96 Ca 0.00 -0.08 -0.25 0.00 -0.52 0.00 0.00 55.73 54.88 1shm s ARG 96 Cb 0.00 -1.14 -0.08 0.00 0.52 0.00 0.00 34.95 34.25 1shm s ARG 96 CO 0.00 -0.21 1.30 0.42 0.02 0.00 0.00 175.30 176.82 1shm s ILE 97 N 1.54 2.58 0.20 1.52 1.01 -1.26 -4.86 121.20 121.93 1shm s ILE 97 Ca -0.01 0.49 0.00 0.00 0.00 0.00 0.00 60.65 61.14 1shm s ILE 97 Cb -0.13 -3.28 0.00 0.00 0.01 0.00 0.00 42.46 39.06 1shm s ILE 97 CO -0.04 0.05 0.00 0.54 0.00 0.00 0.00 174.94 175.49 1shm n ARG 98 N -0.18 -1.18 -0.33 2.79 1.74 -1.26 -5.15 116.66 113.09 1shm n ARG 98 Ca 0.05 0.95 0.08 0.00 -0.77 0.00 0.00 57.85 58.16 1shm n ARG 98 Cb 0.44 -1.63 0.23 0.00 -1.02 0.00 0.00 32.46 30.48 1shm n ARG 98 CO 0.00 0.00 0.00 -0.85 -1.52 0.00 0.00 177.63 175.26 1shm n GLU 98 N -3.05 3.03 0.28 5.56 0.28 -1.26 -4.55 120.64 120.93 1shm n GLU 98 Ca -0.02 -2.43 0.16 0.00 -0.16 0.00 0.00 57.16 54.70 1shm n GLU 98 Cb 0.20 -1.53 0.77 0.00 1.43 0.00 0.00 31.44 32.31 1shm n GLU 98 CO 0.00 0.00 0.00 0.66 -0.16 0.00 0.00 177.13 177.63 1shm h SER 98 N 2.63 0.00 0.84 -1.84 4.64 -2.04 -2.57 113.55 115.21 1shm h SER 98 Ca 0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 1shm h SER 98 Cb 1.03 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.12 1shm h SER 98 CO 0.09 0.07 0.00 4.11 -0.87 0.00 0.00 176.83 180.23 1shm h TRP 99 N 0.00 0.00 -3.21 4.77 5.08 -1.89 -3.44 115.95 117.26 1shm h TRP 99 Ca -0.00 0.00 -0.53 0.00 1.08 0.00 0.00 58.89 59.44 1shm h TRP 99 Cb 0.40 0.00 0.00 0.00 -3.00 0.00 0.00 29.16 26.56 1shm h TRP 99 CO 0.00 0.00 0.56 0.08 -1.28 0.00 0.00 178.44 177.80 1shm s VAL 100 N -3.43 4.00 -0.19 0.12 1.01 -0.97 -3.37 120.40 117.58 1shm s VAL 100 Ca 0.03 1.45 0.09 0.00 0.00 0.00 0.00 61.98 63.55 1shm s VAL 100 Cb 0.09 -3.93 -0.17 0.00 0.00 0.00 0.00 36.38 32.37 1shm s VAL 100 CO 0.45 0.12 -0.06 0.41 0.00 0.00 0.00 175.10 176.02 1shm n THR 101 N 3.83 1.17 -4.52 3.92 -1.04 0.50 -4.95 114.28 113.19 1shm n THR 101 Ca 0.09 -0.59 -0.22 0.00 -2.04 0.00 0.00 64.05 61.29 1shm n THR 101 Cb 0.46 -0.88 -0.16 0.00 -1.82 0.00 0.00 70.33 67.93 1shm n THR 101 CO 0.00 0.00 0.00 0.26 -0.64 0.00 0.00 175.07 174.69 1shm s TRP 102 N -2.41 1.19 0.08 -1.42 0.51 -0.77 -5.00 118.94 111.11 1shm s TRP 102 Ca -0.18 -0.32 0.08 0.00 -2.12 0.00 0.00 56.10 53.57 1shm s TRP 102 Cb 0.06 -0.83 -0.04 0.00 -0.81 0.00 0.00 33.47 31.85 1shm s TRP 102 CO 0.59 -0.13 -0.18 -1.58 -0.51 0.00 0.00 176.95 175.14 1shm s TRP 103 N 0.17 2.55 0.00 -1.98 0.52 -1.26 -0.87 118.94 118.06 1shm s TRP 103 Ca -0.04 -0.26 0.00 0.00 0.02 0.00 0.00 56.10 55.82 1shm s TRP 103 Cb -0.10 -1.40 0.00 0.00 -1.15 0.00 0.00 33.47 30.82 1shm s TRP 103 CO 0.01 0.32 0.00 0.41 0.02 0.00 0.00 176.95 177.71 1shm n GLY 104 N 1.16 -0.35 0.06 0.98 0.00 0.08 -4.56 105.19 102.56 1shm n GLY 104 Ca -0.16 -1.63 -0.03 0.00 0.00 0.00 0.00 46.02 44.20 1shm n GLY 104 CO 0.00 0.00 0.00 -1.06 0.00 0.00 0.00 173.32 172.26 1shm n GLN 105 N 0.00 1.11 0.00 1.61 1.13 -1.26 -4.90 117.38 115.07 1shm n GLN 105 Ca 0.00 -0.05 0.00 0.00 -1.94 0.00 0.00 57.00 55.01 1shm n GLN 105 Cb 0.00 -1.42 0.00 0.00 0.11 0.00 0.00 30.24 28.93 1shm n GLN 105 CO 0.00 0.00 0.00 0.41 -1.44 0.00 0.00 177.06 176.03 1shm n GLY 106 N 1.85 2.40 2.96 1.08 0.00 -1.26 -5.02 105.19 107.20 1shm n GLY 106 Ca -0.20 -1.64 -0.16 0.00 0.00 0.00 0.00 46.02 44.02 1shm n GLY 106 CO 0.00 0.00 0.00 -1.08 0.00 0.00 0.00 173.32 172.24 1shm s THR 107 N -1.43 0.41 0.06 2.61 -1.32 -0.19 -4.86 115.64 110.93 1shm s THR 107 Ca 0.00 -0.22 -0.28 0.00 -1.21 0.00 0.00 61.69 59.98 1shm s THR 107 Cb 0.00 -0.35 -0.05 0.00 -1.51 0.00 0.00 72.50 70.59 1shm s THR 107 CO 0.00 0.12 0.89 -1.58 -2.21 0.00 0.00 174.62 171.84 1shm s GLN 108 N -0.09 4.60 -0.15 7.08 2.00 -1.26 -0.72 119.66 131.11 1shm s GLN 108 Ca 0.02 1.29 0.02 0.00 -2.00 0.00 0.00 55.36 54.69 1shm s GLN 108 Cb -0.02 -3.39 0.01 0.00 0.80 0.00 0.00 33.01 30.41 1shm s GLN 108 CO -0.00 0.18 -0.20 0.08 -0.50 0.00 0.00 175.29 174.84 1shm s VAL 109 N 0.22 2.00 -0.07 1.34 1.01 -0.54 -2.03 120.40 122.32 1shm s VAL 109 Ca 0.45 -0.93 0.03 0.00 0.00 0.00 0.00 61.98 61.54 1shm s VAL 109 Cb -0.22 -1.79 0.00 0.00 0.00 0.00 0.00 36.38 34.38 1shm s VAL 109 CO 0.27 0.53 -0.17 -0.89 0.00 0.00 0.00 175.10 174.84 1shm s THR 110 N 1.03 1.52 -0.22 3.92 2.01 0.07 -1.73 115.64 122.25 1shm s THR 110 Ca -0.02 -0.72 0.01 0.00 0.31 0.00 0.00 61.69 61.27 1shm s THR 110 Cb -0.14 -1.34 0.05 0.00 0.01 0.00 0.00 72.50 71.08 1shm s THR 110 CO -0.06 0.44 -0.10 -0.69 -0.69 0.00 0.00 174.62 173.51 1shm s VAL 111 N 0.41 1.80 0.26 3.82 1.01 -1.26 -1.49 120.40 124.95 1shm s VAL 111 Ca -0.13 -1.21 -0.18 0.00 0.00 0.00 0.00 61.98 60.45 1shm s VAL 111 Cb -0.16 -1.89 -0.09 0.00 0.00 0.00 0.00 36.38 34.24 1shm s VAL 111 CO 0.05 0.10 0.74 -0.94 0.00 0.00 0.00 175.10 175.05 1shm s SER 112 N 1.31 6.98 0.00 3.32 1.04 -0.51 -4.27 113.70 121.57 1shm s SER 112 Ca -0.04 1.40 0.04 0.00 0.48 0.00 0.00 55.95 57.83 1shm s SER 112 Cb -0.17 -2.42 0.21 0.00 0.10 0.00 0.00 66.02 63.74 1shm s SER 112 CO -0.07 -0.06 0.69 -1.20 0.98 0.00 0.00 173.24 173.58