#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 2.25 -0.08 5.55 -0.21 -1.26 -4.94 119.66 120.97 1shm s GLN 3 Ca 0.00 -0.85 0.05 0.00 0.02 0.00 0.00 55.36 54.58 1shm s GLN 3 Cb 0.00 -2.16 -0.01 0.00 1.00 0.00 0.00 33.01 31.84 1shm s GLN 3 CO 0.00 0.58 -0.24 -0.51 -2.12 0.00 0.00 175.29 173.00 1shm s LEU 4 N -0.67 2.07 -0.14 2.90 1.43 -1.26 -1.24 118.68 121.77 1shm s LEU 4 Ca 0.11 -0.53 -0.01 0.00 -1.03 0.00 0.00 54.13 52.67 1shm s LEU 4 Cb -0.10 -1.37 0.04 0.00 0.03 0.00 0.00 46.19 44.78 1shm s LEU 4 CO -0.00 0.20 -0.06 -1.58 0.23 0.00 0.00 176.35 175.14 1shm s GLN 5 N 0.08 1.40 0.40 1.70 2.00 -0.93 -4.14 119.66 120.18 1shm s GLN 5 Ca -0.11 -0.39 -0.19 0.00 -2.00 0.00 0.00 55.36 52.67 1shm s GLN 5 Cb -0.16 -1.81 -0.10 0.00 0.80 0.00 0.00 33.01 31.74 1shm s GLN 5 CO 0.06 -0.37 0.89 -1.21 -0.50 0.00 0.00 175.29 174.16 1shm s GLU 6 N 1.68 4.17 0.26 1.67 8.01 -1.26 -1.84 118.70 131.40 1shm s GLU 6 Ca 0.02 1.00 -0.12 0.00 0.01 0.00 0.00 54.97 55.88 1shm s GLU 6 Cb -0.14 -2.25 -0.00 0.00 -4.31 0.00 0.00 34.13 27.42 1shm s GLU 6 CO -0.08 0.02 0.49 -1.54 0.01 0.00 0.00 175.26 174.16 1shm s SER 7 N -2.20 -0.05 0.00 -0.19 1.04 0.09 -4.97 113.70 107.43 1shm s SER 7 Ca 0.60 -0.96 0.00 0.00 0.48 0.00 0.00 55.95 56.07 1shm s SER 7 Cb -0.09 0.60 0.00 0.00 0.10 0.00 0.00 66.02 66.62 1shm s SER 7 CO 0.14 -1.16 0.00 0.61 0.98 0.00 0.00 173.24 173.81 1shm n GLY 8 N -0.39 0.49 3.50 7.32 0.00 -1.26 -1.12 105.19 113.72 1shm n GLY 8 Ca -0.02 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.71 1shm n GLY 8 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1shm n GLY 9 N -2.00 -2.57 0.00 -0.02 0.00 -1.26 -4.30 105.19 95.03 1shm n GLY 9 Ca 0.00 -1.53 0.00 0.00 0.00 0.00 0.00 46.02 44.49 1shm n GLY 9 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1shm n GLY 10 N -4.49 0.39 3.40 -0.02 0.00 -0.95 -5.04 105.19 98.49 1shm n GLY 10 Ca 0.15 -1.40 -0.33 0.00 0.00 0.00 0.00 46.02 44.44 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 2.77 -0.03 0.99 0.20 -1.26 -1.22 118.68 120.13 1shm s LEU 11 Ca 0.00 -0.28 -0.09 0.00 0.69 0.00 0.00 54.13 54.45 1shm s LEU 11 Cb 0.00 -1.62 0.01 0.00 -0.43 0.00 0.00 46.19 44.16 1shm s LEU 11 CO 0.00 0.20 0.21 0.54 -0.29 0.00 0.00 176.35 177.01 1shm s VAL 12 N 0.14 0.05 0.42 1.68 0.11 0.03 -4.98 120.40 117.85 1shm s VAL 12 Ca -0.06 -0.41 -0.23 0.00 -2.93 0.00 0.00 61.98 58.35 1shm s VAL 12 Cb -0.15 -0.44 -0.09 0.00 -1.53 0.00 0.00 36.38 34.18 1shm s VAL 12 CO 0.05 -0.22 1.05 -1.58 -3.33 0.00 0.00 175.10 171.06 1shm s GLN 13 N -0.86 4.06 0.14 1.54 0.74 -1.26 -1.49 119.66 122.54 1shm s GLN 13 Ca -0.09 1.48 -0.34 0.00 0.05 0.00 0.00 55.36 56.46 1shm s GLN 13 Cb -0.05 -2.43 -0.16 0.00 1.10 0.00 0.00 33.01 31.47 1shm s GLN 13 CO 0.02 -0.22 1.22 0.00 -0.55 0.00 0.00 175.29 175.75 1shm n ALA 14 N -0.30 -0.86 0.00 1.58 0.00 0.46 -1.61 120.51 119.78 1shm n ALA 14 Ca 0.06 0.48 0.00 0.00 0.00 0.00 0.00 53.44 53.98 1shm n ALA 14 Cb 0.50 -2.04 0.00 0.00 0.00 0.00 0.00 19.45 17.91 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 2.19 1.29 1.92 0.00 0.00 0.77 -4.94 105.19 106.42 1shm n GLY 15 Ca 0.16 0.00 -0.15 0.00 0.00 0.00 0.00 46.02 46.03 1shm n GLY 15 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1shm n GLY 16 N -2.00 -1.53 3.29 -0.02 0.00 -0.63 -4.14 105.19 100.15 1shm n GLY 16 Ca 0.00 -1.65 -0.15 0.00 0.00 0.00 0.00 46.02 44.21 1shm n GLY 16 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1shm s SER 17 N -3.39 1.74 0.06 1.61 0.01 -1.26 -2.05 113.70 110.43 1shm s SER 17 Ca 0.38 -1.13 -0.03 0.00 1.31 0.00 0.00 55.95 56.48 1shm s SER 17 Cb -0.01 0.01 -0.03 0.00 0.21 0.00 0.00 66.02 66.20 1shm s SER 17 CO 0.27 -0.44 0.04 -0.76 0.41 0.00 0.00 173.24 172.75 1shm s LEU 18 N -3.23 2.16 -0.21 2.44 1.43 -0.11 -5.00 118.68 116.16 1shm s LEU 18 Ca 0.23 -0.88 -0.01 0.00 -1.03 0.00 0.00 54.13 52.44 1shm s LEU 18 Cb 0.04 0.45 0.06 0.00 0.03 0.00 0.00 46.19 46.78 1shm s LEU 18 CO 0.05 -0.63 -0.01 -0.60 0.23 0.00 0.00 176.35 175.38 1shm s ARG 19 N -3.86 1.19 0.19 1.70 3.52 -1.26 -0.44 118.95 119.99 1shm s ARG 19 Ca 0.06 -0.72 -0.20 0.00 -0.13 0.00 0.00 55.73 54.73 1shm s ARG 19 Cb 0.07 -2.36 -0.08 0.00 -1.56 0.00 0.00 34.95 31.02 1shm s ARG 19 CO -0.10 -0.61 0.70 -0.51 -0.81 0.00 0.00 175.30 173.97 1shm s LEU 20 N 1.61 4.41 0.05 -0.88 1.43 -0.30 -4.29 118.68 120.71 1shm s LEU 20 Ca -0.03 1.41 0.08 0.00 -1.03 0.00 0.00 54.13 54.56 1shm s LEU 20 Cb -0.18 -3.41 -0.03 0.00 0.03 0.00 0.00 46.19 42.60 1shm s LEU 20 CO -0.07 0.10 -0.22 -0.44 0.23 0.00 0.00 176.35 175.96 1shm s SER 21 N -1.49 2.58 -0.16 2.29 0.01 -0.28 -0.73 113.70 115.92 1shm s SER 21 Ca 0.39 -0.55 -0.03 0.00 1.31 0.00 0.00 55.95 57.07 1shm s SER 21 Cb -0.18 -0.21 0.05 0.00 0.21 0.00 0.00 66.02 65.89 1shm s SER 21 CO 0.22 0.16 0.04 0.00 0.41 0.00 0.00 173.24 174.07 1shm s ALA 23 N 1.97 3.64 -0.16 0.00 0.00 -0.76 -1.41 121.76 125.03 1shm s ALA 23 Ca 0.01 -0.56 -0.07 0.00 0.00 0.00 0.00 51.96 51.34 1shm s ALA 23 Cb -0.16 -2.28 -0.04 0.00 0.00 0.00 0.00 23.12 20.64 1shm s ALA 23 CO -0.07 0.13 0.09 0.00 0.00 0.00 0.00 175.76 175.91 1shm s ALA 24 N 0.39 3.57 -0.49 0.00 0.00 -0.62 -2.18 121.76 122.43 1shm s ALA 24 Ca 0.13 -0.71 0.03 0.00 0.00 0.00 0.00 51.96 51.41 1shm s ALA 24 Cb -0.12 -1.93 0.16 0.00 0.00 0.00 0.00 23.12 21.23 1shm s ALA 24 CO 0.01 0.34 0.35 -1.54 0.00 0.00 0.00 175.76 174.92 1shm s SER 25 N -0.15 2.91 0.00 0.00 1.04 -0.37 -4.86 113.70 112.27 1shm s SER 25 Ca 0.08 -3.10 0.00 0.00 0.48 0.00 0.00 55.95 53.42 1shm s SER 25 Cb -0.12 -0.87 0.00 0.00 0.10 0.00 0.00 66.02 65.13 1shm s SER 25 CO 0.01 -0.18 0.00 -0.24 0.98 0.00 0.00 173.24 173.81 1shm n SER 30 N 2.88 3.80 -0.53 7.02 2.88 -1.26 -4.36 113.62 124.04 1shm n SER 30 Ca 0.21 0.00 0.09 0.00 -1.33 0.00 0.00 58.87 57.84 1shm n SER 30 Cb 0.41 0.35 0.21 0.00 -0.75 0.00 0.00 64.21 64.42 1shm n SER 30 CO 0.00 0.00 0.00 1.07 -1.23 0.00 0.00 175.04 174.88 1shm n THR 31 N -1.73 2.11 -2.58 2.46 5.66 -1.26 -5.03 114.28 113.90 1shm n THR 31 Ca 0.00 -2.04 -0.41 0.00 -3.05 0.00 0.00 64.05 58.55 1shm n THR 31 Cb 0.39 -0.24 -0.04 0.00 -1.55 0.00 0.00 70.33 68.88 1shm n THR 31 CO 0.00 0.00 0.00 -0.31 -3.05 0.00 0.00 175.07 171.71 1shm s TYR 32 N -2.84 3.68 0.55 1.09 1.51 -1.26 -4.61 117.35 115.47 1shm s TYR 32 Ca 0.38 1.68 -0.19 0.00 -1.01 0.00 0.00 57.07 57.93 1shm s TYR 32 Cb 0.31 -3.20 -0.05 0.00 -0.11 0.00 0.00 41.96 38.91 1shm s TYR 32 CO 0.06 -0.31 1.12 -0.51 -1.11 0.00 0.00 175.55 174.80 1shm s ASP 33 N -0.24 5.73 0.03 2.29 1.01 0.75 -4.59 116.67 121.65 1shm s ASP 33 Ca 0.48 2.12 0.05 0.00 0.71 0.00 0.00 52.55 55.91 1shm s ASP 33 Cb -0.28 -2.57 -0.02 0.00 1.01 0.00 0.00 42.92 41.06 1shm s ASP 33 CO 0.34 -1.21 -0.15 -0.04 0.21 0.00 0.00 175.17 174.32 1shm s MET 34 N -3.38 1.01 0.15 8.23 -1.94 -1.10 -1.66 119.30 120.62 1shm s MET 34 Ca 0.71 -0.75 -0.11 0.00 -1.71 0.00 0.00 55.69 53.83 1shm s MET 34 Cb -0.23 -1.03 0.01 0.00 2.01 0.00 0.00 34.83 35.59 1shm s MET 34 CO 0.28 0.26 0.32 0.20 -0.01 0.00 0.00 175.02 176.07 1shm s GLY 35 N -1.06 0.18 -0.00 -0.03 0.00 0.04 -1.36 107.32 105.09 1shm s GLY 35 Ca 0.03 -0.59 0.01 0.00 0.00 0.00 0.00 44.72 44.17 1shm s GLY 35 CO 0.01 -0.65 0.01 -0.98 0.00 0.00 0.00 173.10 171.49 1shm s TRP 36 N -3.90 3.11 0.11 1.90 0.52 0.09 -0.50 118.94 120.27 1shm s TRP 36 Ca 0.11 0.10 0.01 0.00 0.02 0.00 0.00 56.10 56.35 1shm s TRP 36 Cb 0.03 -1.68 -0.04 0.00 -1.15 0.00 0.00 33.47 30.62 1shm s TRP 36 CO -0.05 0.48 -0.04 -0.06 0.02 0.00 0.00 176.95 177.30 1shm s PHE 37 N -1.10 0.93 0.03 -1.98 0.40 0.35 -1.27 117.98 115.34 1shm s PHE 37 Ca 0.20 -0.98 -0.08 0.00 -0.60 0.00 0.00 56.93 55.47 1shm s PHE 37 Cb -0.12 -0.54 -0.00 0.00 0.51 0.00 0.00 43.02 42.87 1shm s PHE 37 CO 0.11 -0.22 0.15 -0.98 0.70 0.00 0.00 175.22 174.98 1shm s ARG 38 N -3.88 0.61 -0.16 0.44 1.70 -0.15 -0.90 118.95 116.60 1shm s ARG 38 Ca 0.15 -0.60 -0.06 0.00 -0.47 0.00 0.00 55.73 54.75 1shm s ARG 38 Cb 0.06 0.25 0.07 0.00 -0.57 0.00 0.00 34.95 34.76 1shm s ARG 38 CO -0.03 -0.16 0.35 -1.14 -1.08 0.00 0.00 175.30 173.24 1shm s GLN 39 N -2.26 0.25 0.20 3.89 0.74 0.05 -0.64 119.66 121.90 1shm s GLN 39 Ca -0.08 0.87 0.00 0.00 0.05 0.00 0.00 55.36 56.21 1shm s GLN 39 Cb -0.03 0.13 -0.04 0.00 1.10 0.00 0.00 33.01 34.17 1shm s GLN 39 CO -0.03 -0.25 0.38 0.00 -0.55 0.00 0.00 175.29 174.84 1shm s ALA 40 N 2.35 3.85 0.21 1.58 0.00 -1.26 -1.37 121.76 127.11 1shm s ALA 40 Ca -0.02 -0.90 -0.32 0.00 0.00 0.00 0.00 51.96 50.72 1shm s ALA 40 Cb -0.12 -1.95 -0.13 0.00 0.00 0.00 0.00 23.12 20.93 1shm s ALA 40 CO -0.11 0.41 1.54 -2.30 0.00 0.00 0.00 175.76 175.30 1shm n PRO 41 N -0.76 2.23 -0.06 0.00 -0.02 -1.26 -1.60 135.00 133.53 1shm n PRO 41 Ca -0.05 0.80 0.00 0.00 -2.02 0.00 0.00 63.50 62.23 1shm n PRO 41 Cb 0.54 -2.54 0.00 0.00 -0.02 0.00 0.00 33.50 31.48 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 2.92 2.74 3.85 -1.23 0.00 -1.26 -5.00 105.19 107.20 1shm n GLY 42 Ca 0.14 0.00 -0.24 0.00 0.00 0.00 0.00 46.02 45.92 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 -0.05 3.04 0.52 1.61 3.01 -0.63 -5.11 119.74 122.13 1shm s LYS 43 Ca 0.00 -0.89 -0.19 0.00 -1.01 0.00 0.00 55.97 53.88 1shm s LYS 43 Cb 0.00 -2.68 -0.07 0.00 -1.01 0.00 0.00 37.83 34.06 1shm s LYS 43 CO 0.00 0.45 1.05 -1.21 0.51 0.00 0.00 175.35 176.15 1shm s GLU 44 N -3.50 3.65 0.31 1.68 0.41 -1.26 -4.58 118.70 115.40 1shm s GLU 44 Ca 0.32 1.34 -0.29 0.00 -0.41 0.00 0.00 54.97 55.94 1shm s GLU 44 Cb -0.09 -2.07 -0.10 0.00 -1.78 0.00 0.00 34.13 30.08 1shm s GLU 44 CO 0.25 -0.56 1.29 0.50 -0.49 0.00 0.00 175.26 176.26 1shm s ARG 45 N -3.45 4.38 0.11 1.61 3.52 -1.26 -4.68 118.95 119.18 1shm s ARG 45 Ca 0.67 2.17 0.08 0.00 -0.13 0.00 0.00 55.73 58.52 1shm s ARG 45 Cb -0.17 -3.09 -0.04 0.00 -1.56 0.00 0.00 34.95 30.09 1shm s ARG 45 CO 0.25 -0.16 -0.21 -1.83 -0.81 0.00 0.00 175.30 172.53 1shm s GLU 46 N -1.56 1.15 0.34 5.12 -1.05 0.18 -4.95 118.70 117.94 1shm s GLU 46 Ca 0.50 -1.19 -0.28 0.00 -0.15 0.00 0.00 54.97 53.84 1shm s GLU 46 Cb -0.39 -1.42 -0.10 0.00 -0.44 0.00 0.00 34.13 31.78 1shm s GLU 46 CO 0.50 0.33 1.32 -1.12 0.95 0.00 0.00 175.26 177.24 1shm s SER 47 N -1.98 6.68 -0.06 0.83 0.01 -1.26 -0.98 113.70 116.94 1shm s SER 47 Ca 0.08 2.71 -0.06 0.00 1.31 0.00 0.00 55.95 59.99 1shm s SER 47 Cb -0.10 -2.65 -0.04 0.00 0.21 0.00 0.00 66.02 63.45 1shm s SER 47 CO 0.05 -0.60 -0.14 0.52 0.41 0.00 0.00 173.24 173.48 1shm n VAL 48 N 0.68 0.93 -3.56 3.43 0.31 -0.40 -4.62 118.33 115.11 1shm n VAL 48 Ca 0.01 0.05 -0.09 0.00 -0.01 0.00 0.00 64.34 64.30 1shm n VAL 48 Cb 0.42 -1.76 -0.02 0.00 -0.91 0.00 0.00 33.84 31.57 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 -2.27 -1.62 0.10 3.52 0.00 -1.13 -1.34 121.76 119.02 1shm s ALA 49 Ca -0.13 0.49 -0.17 0.00 0.00 0.00 0.00 51.96 52.14 1shm s ALA 49 Cb 0.04 0.70 0.04 0.00 0.00 0.00 0.00 23.12 23.89 1shm s ALA 49 CO 0.18 -0.82 0.43 0.00 0.00 0.00 0.00 175.76 175.54 1shm s ALA 50 N -3.51 -1.02 -0.06 0.00 0.00 -0.18 -0.73 121.76 116.26 1shm s ALA 50 Ca 0.05 0.12 0.03 0.00 0.00 0.00 0.00 51.96 52.16 1shm s ALA 50 Cb -0.02 0.61 0.01 0.00 0.00 0.00 0.00 23.12 23.71 1shm s ALA 50 CO -0.07 -0.60 -0.15 0.42 0.00 0.00 0.00 175.76 175.36 1shm s ILE 51 N -3.40 1.34 -0.53 0.00 1.01 -0.47 -1.37 121.20 117.77 1shm s ILE 51 Ca 0.00 -0.62 -0.27 0.00 0.00 0.00 0.00 60.65 59.77 1shm s ILE 51 Cb 0.01 -1.19 0.03 0.00 0.01 0.00 0.00 42.46 41.33 1shm s ILE 51 CO -0.09 0.40 1.07 0.21 0.00 0.00 0.00 174.94 176.53 1shm s ASN 52 N 0.42 6.46 0.29 3.58 3.04 -0.14 -2.70 114.94 125.90 1shm s ASN 52 Ca -0.12 0.05 -0.03 0.00 0.04 0.00 0.00 52.86 52.81 1shm s ASN 52 Cb -0.15 -2.50 0.41 0.00 -1.54 0.00 0.00 41.25 37.47 1shm s ASN 52 CO 0.04 -1.30 1.95 -0.25 -3.04 0.00 0.00 177.10 174.50 1shm h TRP 52 N 9.35 1.09 -0.06 0.43 2.91 -1.85 0.77 115.95 128.59 1shm h TRP 52 Ca -0.25 0.03 -0.21 0.00 1.13 0.00 0.00 58.89 59.59 1shm h TRP 52 Cb 1.06 -0.37 0.01 0.00 -0.51 0.00 0.00 29.16 29.36 1shm h TRP 52 CO 0.97 0.67 -0.80 0.78 -1.03 0.00 0.00 178.44 179.03 1shm h GLY 53 N 1.17 0.72 0.10 2.65 0.00 -1.92 -3.36 103.07 102.42 1shm h GLY 53 Ca 0.33 -1.14 0.00 0.00 0.00 0.00 0.00 47.33 46.52 1shm h GLY 53 CO -0.08 1.01 -1.20 -1.14 0.00 0.00 0.00 176.54 175.14 1shm n SER 54 N -4.01 0.72 -0.06 0.19 3.41 -1.17 -4.97 113.62 107.74 1shm n SER 54 Ca -0.09 -0.67 -0.01 0.00 -0.26 0.00 0.00 58.87 57.84 1shm n SER 54 Cb 0.76 1.16 -0.00 0.00 -0.26 0.00 0.00 64.21 65.87 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 -1.70 -0.01 -1.77 7.33 0.00 0.25 -5.01 120.51 119.61 1shm n ALA 55 Ca 0.02 0.01 -0.35 0.00 0.00 0.00 0.00 53.44 53.13 1shm n ALA 55 Cb 0.39 -1.09 -0.00 0.00 0.00 0.00 0.00 19.45 18.75 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 -2.04 2.59 0.27 0.00 0.00 -1.24 -4.80 107.32 102.11 1shm s GLY 56 Ca 0.00 0.77 0.11 0.00 0.00 0.00 0.00 44.72 45.60 1shm s GLY 56 CO 0.00 1.12 -0.12 -0.51 0.00 0.00 0.00 173.10 173.59 1shm s THR 57 N -1.83 2.88 -0.00 0.90 -4.23 -1.26 -0.97 115.64 111.13 1shm s THR 57 Ca 0.72 -2.18 0.01 0.00 -1.18 0.00 0.00 61.69 59.06 1shm s THR 57 Cb -0.22 -2.52 -0.00 0.00 1.34 0.00 0.00 72.50 71.10 1shm s THR 57 CO 0.26 -0.37 -0.04 -0.47 -0.54 0.00 0.00 174.62 173.46 1shm s TYR 58 N -2.39 0.36 -0.01 3.99 5.04 -0.47 -4.97 117.35 118.89 1shm s TYR 58 Ca 0.30 -0.07 0.01 0.00 -2.44 0.00 0.00 57.07 54.88 1shm s TYR 58 Cb -0.06 -0.24 -0.00 0.00 0.35 0.00 0.00 41.96 42.01 1shm s TYR 58 CO 0.17 -0.01 -0.04 0.71 -1.34 0.00 0.00 175.55 175.03 1shm s TYR 59 N -0.03 0.43 0.44 4.97 2.02 -1.26 -1.01 117.35 122.91 1shm s TYR 59 Ca 0.01 -0.08 -0.23 0.00 -0.37 0.00 0.00 57.07 56.39 1shm s TYR 59 Cb -0.02 -0.30 -0.08 0.00 -0.40 0.00 0.00 41.96 41.16 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 0.02 3.02 0.41 3.71 0.00 -0.45 -4.93 121.76 123.55 1shm s ALA 60 Ca 0.00 0.90 0.16 0.00 0.00 0.00 0.00 51.96 53.03 1shm s ALA 60 Cb -0.03 -3.37 1.04 0.00 0.00 0.00 0.00 23.12 20.76 1shm s ALA 60 CO -0.00 -0.57 1.87 0.77 0.00 0.00 0.00 175.76 177.83 1shm h SER 61 N 2.21 0.44 0.32 0.00 0.02 -1.94 -2.34 113.55 112.26 1shm h SER 61 Ca -0.49 0.04 0.00 0.00 -0.84 0.00 0.00 61.79 60.50 1shm h SER 61 Cb 1.24 -0.05 0.00 0.00 0.14 0.00 0.00 62.40 63.73 1shm h SER 61 CO 0.61 0.19 0.00 -1.54 -1.14 0.00 0.00 176.83 174.95 1shm n SER 62 N -4.51 0.00 0.00 3.07 3.41 -1.26 -3.39 113.62 110.94 1shm n SER 62 Ca 0.18 0.43 0.00 0.00 -0.26 0.00 0.00 58.87 59.22 1shm n SER 62 Cb 0.63 -0.46 0.00 0.00 -0.26 0.00 0.00 64.21 64.12 1shm n SER 62 CO 0.00 0.00 0.00 1.33 -0.16 0.00 0.00 175.04 176.21 1shm n VAL 63 N -1.46 0.00 -1.71 -3.33 0.24 -0.90 -5.01 118.33 106.16 1shm n VAL 63 Ca 0.03 -0.18 -0.43 0.00 -2.04 0.00 0.00 64.34 61.72 1shm n VAL 63 Cb 0.11 1.60 -0.01 0.00 -1.47 0.00 0.00 33.84 34.08 1shm n VAL 63 CO 0.00 0.00 0.00 -1.14 -2.14 0.00 0.00 176.83 173.55 1shm n ARG 64 N -0.02 2.33 -0.41 7.34 0.00 -1.13 -1.46 116.66 123.31 1shm n ARG 64 Ca 0.00 0.82 0.00 0.00 -0.00 0.00 0.00 57.85 58.67 1shm n ARG 64 Cb 0.15 -2.50 0.00 0.00 0.00 0.00 0.00 32.46 30.12 1shm n ARG 64 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.63 178.04 1shm n GLY 65 N 1.41 1.72 0.00 5.14 0.00 -1.26 -4.75 105.19 107.44 1shm n GLY 65 Ca 0.07 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.09 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 1.26 -4.12 1.61 1.74 -0.79 -5.07 116.66 109.29 1shm n ARG 66 Ca 0.00 0.00 -0.29 0.00 -0.77 0.00 0.00 57.85 56.79 1shm n ARG 66 Cb 0.00 -0.98 -0.08 0.00 -1.02 0.00 0.00 32.46 30.39 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 -1.96 3.01 -0.08 -1.55 0.40 -0.54 -2.19 117.98 115.08 1shm s PHE 67 Ca 0.00 -0.03 0.01 0.00 -0.60 0.00 0.00 56.93 56.32 1shm s PHE 67 Cb 0.00 -1.53 0.02 0.00 0.51 0.00 0.00 43.02 42.02 1shm s PHE 67 CO 0.00 0.49 -0.10 0.99 0.70 0.00 0.00 175.22 177.30 1shm s THR 68 N -1.40 1.05 -0.06 0.64 2.01 -0.19 -4.82 115.64 112.87 1shm s THR 68 Ca 0.27 -0.40 -0.13 0.00 0.31 0.00 0.00 61.69 61.74 1shm s THR 68 Cb -0.11 -1.00 -0.05 0.00 0.01 0.00 0.00 72.50 71.35 1shm s THR 68 CO 0.19 0.35 0.34 -0.51 -0.69 0.00 0.00 174.62 174.30 1shm s ILE 69 N 0.95 5.18 0.36 1.82 2.07 -1.26 -0.61 121.20 129.71 1shm s ILE 69 Ca -0.09 0.67 -0.02 0.00 -1.41 0.00 0.00 60.65 59.80 1shm s ILE 69 Cb -0.15 -3.64 0.01 0.00 0.13 0.00 0.00 42.46 38.81 1shm s ILE 69 CO 0.00 0.55 0.50 -0.94 -1.91 0.00 0.00 174.94 173.13 1shm s SER 70 N -0.74 1.01 0.15 4.50 1.04 -0.92 -5.00 113.70 113.73 1shm s SER 70 Ca 0.21 -1.53 -0.10 0.00 0.48 0.00 0.00 55.95 55.01 1shm s SER 70 Cb -0.15 0.69 -0.00 0.00 0.10 0.00 0.00 66.02 66.65 1shm s SER 70 CO 0.10 -1.34 0.29 0.00 0.98 0.00 0.00 173.24 173.27 1shm s ARG 71 N -2.91 1.11 -0.32 4.02 1.70 -1.26 -1.27 118.95 120.01 1shm s ARG 71 Ca 0.30 -1.09 0.03 0.00 -0.47 0.00 0.00 55.73 54.50 1shm s ARG 71 Cb -0.01 0.39 0.10 0.00 -0.57 0.00 0.00 34.95 34.85 1shm s ARG 71 CO 0.21 -0.41 0.05 0.34 -1.08 0.00 0.00 175.30 174.41 1shm s ASP 72 N -2.93 4.52 0.19 -2.89 -1.08 -0.73 -5.00 116.67 108.75 1shm s ASP 72 Ca 0.14 -1.93 -0.12 0.00 -0.52 0.00 0.00 52.55 50.11 1shm s ASP 72 Cb 0.03 -1.42 0.13 0.00 -1.46 0.00 0.00 42.92 40.21 1shm s ASP 72 CO -0.03 -0.37 1.83 -1.13 0.52 0.00 0.00 175.17 176.00 1shm h ASN 73 N 7.75 0.61 -0.55 -0.34 -1.24 -1.98 -1.75 115.58 118.09 1shm h ASN 73 Ca -0.08 -0.00 0.03 0.00 0.71 0.00 0.00 56.30 56.96 1shm h ASN 73 Cb 1.02 -0.13 -0.03 0.00 0.73 0.00 0.00 38.32 39.91 1shm h ASN 73 CO 0.50 0.43 0.37 0.00 -1.29 0.00 0.00 177.43 177.43 1shm h ALA 74 N 1.26 1.73 -0.06 1.57 0.00 -1.96 -2.69 119.26 119.11 1shm h ALA 74 Ca 0.24 -0.03 0.00 0.00 0.00 0.00 0.00 54.91 55.12 1shm h ALA 74 Cb 0.00 -0.17 0.00 0.00 0.00 0.00 0.00 17.79 17.62 1shm h ALA 74 CO -0.09 0.21 0.00 1.63 0.00 0.00 0.00 179.25 180.99 1shm n LYS 75 N -4.47 2.05 -3.51 0.00 5.02 -0.80 -4.96 118.16 111.49 1shm n LYS 75 Ca 0.06 -1.54 -0.26 0.00 -2.02 0.00 0.00 58.31 54.56 1shm n LYS 75 Cb 0.15 -1.47 0.02 0.00 -0.02 0.00 0.00 35.03 33.71 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 0.85 -5.02 -4.88 1.97 5.02 -0.73 -4.71 118.16 110.67 1shm n LYS 76 Ca 0.16 0.66 -0.25 0.00 -2.02 0.00 0.00 58.31 56.86 1shm n LYS 76 Cb 0.49 -5.51 -0.15 0.00 -0.02 0.00 0.00 35.03 29.83 1shm n LYS 76 CO 0.00 0.00 0.00 0.99 -0.52 0.00 0.00 177.40 177.87 1shm s THR 77 N -3.17 1.44 0.04 -0.18 2.01 -1.13 -1.58 115.64 113.07 1shm s THR 77 Ca 0.50 -0.78 0.06 0.00 0.31 0.00 0.00 61.69 61.78 1shm s THR 77 Cb -0.24 -1.20 -0.03 0.00 0.01 0.00 0.00 72.50 71.03 1shm s THR 77 CO 0.61 0.41 -0.12 0.54 -0.69 0.00 0.00 174.62 175.37 1shm s VAL 78 N -0.39 3.23 0.07 3.82 0.11 -0.50 -1.78 120.40 124.97 1shm s VAL 78 Ca 0.06 -1.04 0.09 0.00 -2.93 0.00 0.00 61.98 58.16 1shm s VAL 78 Cb -0.07 -2.41 -0.03 0.00 -1.53 0.00 0.00 36.38 32.33 1shm s VAL 78 CO -0.00 0.32 -0.24 -0.31 -3.33 0.00 0.00 175.10 171.53 1shm s TYR 79 N -1.01 2.09 -0.25 1.54 1.51 -0.40 -0.64 117.35 120.18 1shm s TYR 79 Ca 0.17 -0.40 -0.00 0.00 -1.01 0.00 0.00 57.07 55.83 1shm s TYR 79 Cb -0.11 -1.20 0.07 0.00 -0.11 0.00 0.00 41.96 40.61 1shm s TYR 79 CO 0.08 0.18 0.01 -1.17 -1.11 0.00 0.00 175.55 173.53 1shm s LEU 80 N -1.53 2.43 -0.24 -1.29 2.96 0.09 -2.17 118.68 118.92 1shm s LEU 80 Ca 0.10 -1.29 -0.26 0.00 -0.22 0.00 0.00 54.13 52.46 1shm s LEU 80 Cb -0.10 -1.04 -0.00 0.00 0.50 0.00 0.00 46.19 45.56 1shm s LEU 80 CO 0.03 -0.30 0.90 -1.58 -1.32 0.00 0.00 176.35 174.08 1shm s GLN 81 N 1.49 4.21 -0.34 1.98 2.00 0.22 -1.15 119.66 128.08 1shm s GLN 81 Ca -0.00 1.09 -0.01 0.00 -2.00 0.00 0.00 55.36 54.43 1shm s GLN 81 Cb -0.18 -3.64 0.08 0.00 0.80 0.00 0.00 33.01 30.06 1shm s GLN 81 CO -0.11 -0.55 0.07 -1.64 -0.50 0.00 0.00 175.29 172.57 1shm s MET 82 N 2.94 2.18 0.37 1.67 -1.94 0.41 -1.03 119.30 123.90 1shm s MET 82 Ca 0.38 -1.52 0.08 0.00 -1.71 0.00 0.00 55.69 52.91 1shm s MET 82 Cb -0.15 -3.32 -0.02 0.00 2.01 0.00 0.00 34.83 33.35 1shm s MET 82 CO 0.07 -0.81 0.34 -0.80 -0.01 0.00 0.00 175.02 173.81 1shm s ASN 82 N 1.41 5.24 -1.44 3.03 0.01 -0.93 -0.93 114.94 121.32 1shm s ASN 82 Ca 0.01 -0.57 -0.03 0.00 -0.71 0.00 0.00 52.86 51.56 1shm s ASN 82 Cb -0.21 -0.82 0.03 0.00 0.41 0.00 0.00 41.25 40.66 1shm s ASN 82 CO -0.03 -0.48 0.53 -1.20 -1.51 0.00 0.00 177.10 174.42 1shm n SER 82 N -1.46 -1.09 -4.77 -1.22 7.64 -1.16 -4.69 113.62 106.87 1shm n SER 82 Ca 0.01 -0.97 -0.37 0.00 1.01 0.00 0.00 58.87 58.54 1shm n SER 82 Cb 0.60 -3.19 0.00 0.00 -1.01 0.00 0.00 64.21 60.62 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 -6.99 3.92 0.16 -3.43 1.43 -0.87 -4.68 118.68 108.22 1shm s LEU 82 Ca 0.14 2.38 0.08 0.00 -1.03 0.00 0.00 54.13 55.71 1shm s LEU 82 Cb -0.08 -4.32 -0.04 0.00 0.03 0.00 0.00 46.19 41.78 1shm s LEU 82 CO 0.88 -1.13 -0.17 -0.54 0.23 0.00 0.00 176.35 175.62 1shm s LYS 83 N -2.86 1.24 0.32 1.70 1.02 -1.26 -0.17 119.74 119.74 1shm s LYS 83 Ca 0.67 -1.40 0.09 0.00 0.02 0.00 0.00 55.97 55.36 1shm s LYS 83 Cb -0.30 -1.25 0.90 0.00 -0.52 0.00 0.00 37.83 36.66 1shm s LYS 83 CO 0.36 0.25 1.71 -1.35 -0.92 0.00 0.00 175.35 175.40 1shm h PRO 84 N 3.22 0.48 0.00 -1.68 0.11 -1.89 0.37 132.00 132.61 1shm h PRO 84 Ca -0.41 -0.03 0.00 0.00 0.11 0.00 0.00 66.00 65.67 1shm h PRO 84 Cb 1.21 -0.11 0.00 0.00 0.11 0.00 0.00 31.00 32.21 1shm h PRO 84 CO 0.52 0.32 0.00 -0.85 -0.21 0.00 0.00 178.00 177.77 1shm n GLU 85 N -4.95 0.22 0.06 1.05 0.00 -1.26 -1.68 120.64 114.07 1shm n GLU 85 Ca 0.27 0.09 0.11 0.00 0.00 0.00 0.00 57.16 57.63 1shm n GLU 85 Cb 0.78 -1.50 0.45 0.00 0.00 0.00 0.00 31.44 31.17 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 -1.35 0.34 -4.69 -1.84 8.00 0.12 -4.87 116.55 112.26 1shm n ASP 86 Ca 0.09 0.56 -0.44 0.00 0.71 0.00 0.00 54.79 55.71 1shm n ASP 86 Cb 0.21 -0.64 -0.04 0.00 -0.02 0.00 0.00 41.12 40.63 1shm n ASP 86 CO 0.00 0.00 0.00 0.41 -0.39 0.00 0.00 177.20 177.22 1shm n THR 87 N -1.85 0.03 0.00 -3.53 -1.04 -0.68 -4.92 114.28 102.29 1shm n THR 87 Ca 0.04 -0.01 0.00 0.00 -2.04 0.00 0.00 64.05 62.05 1shm n THR 87 Cb 0.28 -1.76 0.00 0.00 -1.82 0.00 0.00 70.33 67.03 1shm n THR 87 CO 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 175.07 174.43 1shm n ALA 88 N 3.82 0.00 -2.68 2.41 0.00 -0.76 -4.66 120.51 118.64 1shm n ALA 88 Ca 0.17 0.00 -0.41 0.00 0.00 0.00 0.00 53.44 53.20 1shm n ALA 88 Cb 0.32 0.00 -0.04 0.00 0.00 0.00 0.00 19.45 19.73 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 -0.22 0.00 1.01 -0.47 -1.09 120.40 122.54 1shm s VAL 89 Ca 0.00 1.62 -0.08 0.00 0.00 0.00 0.00 61.98 63.53 1shm s VAL 89 Cb 0.00 -4.13 -0.04 0.00 0.00 0.00 0.00 36.38 32.21 1shm s VAL 89 CO 0.00 0.08 0.08 -0.31 0.00 0.00 0.00 175.10 174.95 1shm s TYR 90 N 1.80 3.16 -0.02 5.22 1.51 -0.44 -0.77 117.35 127.80 1shm s TYR 90 Ca 0.39 -0.17 0.06 0.00 -1.01 0.00 0.00 57.07 56.35 1shm s TYR 90 Cb -0.17 -2.19 -0.01 0.00 -0.11 0.00 0.00 41.96 39.48 1shm s TYR 90 CO 0.15 -0.13 -0.22 0.99 -1.11 0.00 0.00 175.55 175.23 1shm s THR 91 N 1.13 1.72 0.07 -0.71 2.01 -0.08 -1.01 115.64 118.78 1shm s THR 91 Ca 0.05 -0.92 -0.17 0.00 0.31 0.00 0.00 61.69 60.95 1shm s THR 91 Cb -0.14 -1.44 -0.07 0.00 0.01 0.00 0.00 72.50 70.86 1shm s THR 91 CO 0.03 0.49 0.53 0.00 -0.69 0.00 0.00 174.62 174.99 1shm s GLY 93 N -1.23 0.76 0.04 0.00 0.00 0.35 -1.45 107.32 105.80 1shm s GLY 93 Ca 0.30 -1.05 0.02 0.00 0.00 0.00 0.00 44.72 43.99 1shm s GLY 93 CO 0.18 -1.11 -0.08 0.00 0.00 0.00 0.00 173.10 172.09 1shm s ALA 94 N -2.00 0.57 0.00 3.20 0.00 -0.60 -0.78 121.76 122.16 1shm s ALA 94 Ca 0.00 -0.79 0.00 0.00 0.00 0.00 0.00 51.96 51.18 1shm s ALA 94 Cb -0.06 0.05 0.00 0.00 0.00 0.00 0.00 23.12 23.12 1shm s ALA 94 CO 0.00 -0.03 0.00 0.41 0.00 0.00 0.00 175.76 176.14 1shm n GLY 95 N 1.40 -0.67 2.87 0.00 0.00 -0.66 -0.22 105.19 107.90 1shm n GLY 95 Ca -0.22 -0.49 -0.30 0.00 0.00 0.00 0.00 46.02 45.01 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 -0.86 1.26 0.19 1.61 0.52 -1.18 -0.18 118.95 120.31 1shm s ARG 96 Ca 0.00 -0.98 -0.32 0.00 -0.52 0.00 0.00 55.73 53.91 1shm s ARG 96 Cb 0.00 -2.45 -0.12 0.00 0.52 0.00 0.00 34.95 32.90 1shm s ARG 96 CO 0.00 -0.71 1.74 0.42 0.02 0.00 0.00 175.30 176.77 1shm s ILE 97 N 1.47 2.14 -1.90 1.52 1.01 -1.26 -4.87 121.20 119.32 1shm s ILE 97 Ca -0.01 0.03 0.00 0.00 0.00 0.00 0.00 60.65 60.68 1shm s ILE 97 Cb -0.18 -3.02 0.00 0.00 0.01 0.00 0.00 42.46 39.27 1shm s ILE 97 CO -0.10 0.00 0.53 -1.84 0.00 0.00 0.00 174.94 173.53 1shm n GLU 98 N 4.33 0.56 0.30 2.79 0.28 -1.26 -5.01 120.64 122.62 1shm n GLU 98 Ca 0.16 0.00 0.19 0.00 -0.16 0.00 0.00 57.16 57.36 1shm n GLU 98 Cb 0.36 -1.03 0.93 0.00 1.43 0.00 0.00 31.44 33.13 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 0.05 0.00 1.11 -1.84 4.64 -2.04 -2.42 113.55 113.05 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 0.03 0.00 -0.00 0.00 -0.31 0.00 0.00 62.40 62.12 1shm h SER 98 CO 0.00 0.01 -0.01 4.11 -0.87 0.00 0.00 176.83 180.07 1shm h TRP 99 N 0.00 0.00 -3.40 4.77 5.08 -1.95 -3.44 115.95 117.01 1shm h TRP 99 Ca -0.00 0.00 -0.52 0.00 1.08 0.00 0.00 58.89 59.45 1shm h TRP 99 Cb 0.27 0.00 0.03 0.00 -3.00 0.00 0.00 29.16 26.45 1shm h TRP 99 CO 0.00 0.01 0.61 0.08 -1.28 0.00 0.00 178.44 177.87 1shm s VAL 100 N -3.63 3.39 -0.18 0.12 1.01 -0.91 -3.08 120.40 117.12 1shm s VAL 100 Ca 0.02 1.14 0.04 0.00 0.00 0.00 0.00 61.98 63.18 1shm s VAL 100 Cb 0.09 -3.73 -0.14 0.00 0.00 0.00 0.00 36.38 32.60 1shm s VAL 100 CO 0.56 0.17 -0.12 0.41 0.00 0.00 0.00 175.10 176.12 1shm n THR 101 N 2.68 1.08 -4.95 3.92 -1.04 0.69 -4.94 114.28 111.72 1shm n THR 101 Ca 0.06 -0.47 -0.28 0.00 -2.04 0.00 0.00 64.05 61.33 1shm n THR 101 Cb 0.44 -1.05 -0.16 0.00 -1.82 0.00 0.00 70.33 67.73 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 -2.38 1.92 0.01 -1.42 0.51 -0.79 -5.01 118.94 111.78 1shm s TRP 102 Ca -0.22 -0.57 0.06 0.00 -2.12 0.00 0.00 56.10 53.25 1shm s TRP 102 Cb 0.06 -1.28 -0.03 0.00 -0.81 0.00 0.00 33.47 31.41 1shm s TRP 102 CO 0.48 -0.19 -0.18 -1.58 -0.51 0.00 0.00 176.95 174.97 1shm s TRP 103 N 0.02 2.57 1.04 -1.98 0.52 -1.26 -1.55 118.94 118.30 1shm s TRP 103 Ca -0.05 -0.25 -0.17 0.00 0.02 0.00 0.00 56.10 55.65 1shm s TRP 103 Cb -0.12 -1.52 0.22 0.00 -1.15 0.00 0.00 33.47 30.90 1shm s TRP 103 CO 0.03 0.20 1.25 0.20 0.02 0.00 0.00 176.95 178.65 1shm s GLY 104 N -1.13 1.71 0.20 0.98 0.00 -0.53 -4.67 107.32 103.88 1shm s GLY 104 Ca 0.13 -1.10 0.26 0.00 0.00 0.00 0.00 44.72 44.01 1shm s GLY 104 CO 0.03 -0.30 1.72 0.61 0.00 0.00 0.00 173.10 175.16 1shm n GLN 105 N -4.08 0.26 0.00 2.90 10.64 -1.26 -4.82 117.38 121.02 1shm n GLN 105 Ca 0.14 0.20 0.00 0.00 -1.83 0.00 0.00 57.00 55.51 1shm n GLN 105 Cb 0.59 -1.79 0.00 0.00 -0.86 0.00 0.00 30.24 28.19 1shm n GLN 105 CO 0.00 0.00 0.00 0.41 -1.83 0.00 0.00 177.06 175.64 1shm n GLY 106 N 1.32 -0.37 3.11 2.61 0.00 -1.26 -5.02 105.19 105.57 1shm n GLY 106 Ca 0.05 -1.68 -0.12 0.00 0.00 0.00 0.00 46.02 44.27 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 -2.68 -0.03 0.24 2.61 -1.32 -0.18 -4.88 115.64 109.39 1shm s THR 107 Ca 0.00 0.12 -0.30 0.00 -1.21 0.00 0.00 61.69 60.30 1shm s THR 107 Cb 0.00 -0.42 -0.10 0.00 -1.51 0.00 0.00 72.50 70.47 1shm s THR 107 CO 0.00 0.05 1.41 -1.58 -2.21 0.00 0.00 174.62 172.29 1shm s GLN 108 N 1.13 4.30 -0.19 7.08 2.00 -1.26 -1.33 119.66 131.39 1shm s GLN 108 Ca -0.08 2.24 0.01 0.00 -2.00 0.00 0.00 55.36 55.53 1shm s GLN 108 Cb -0.09 -3.13 0.03 0.00 0.80 0.00 0.00 33.01 30.62 1shm s GLN 108 CO -0.08 -0.38 -0.19 0.08 -0.50 0.00 0.00 175.29 174.22 1shm s VAL 109 N 0.03 2.09 -0.14 1.34 1.01 -0.25 -2.23 120.40 122.25 1shm s VAL 109 Ca 0.59 -1.04 0.00 0.00 0.00 0.00 0.00 61.98 61.53 1shm s VAL 109 Cb -0.41 -1.93 -0.01 0.00 0.00 0.00 0.00 36.38 34.04 1shm s VAL 109 CO 0.42 0.46 -0.14 -0.89 0.00 0.00 0.00 175.10 174.94 1shm s THR 110 N 1.26 2.81 -0.26 3.92 2.01 -0.36 -1.82 115.64 123.20 1shm s THR 110 Ca 0.03 -0.73 0.01 0.00 0.31 0.00 0.00 61.69 61.30 1shm s THR 110 Cb -0.14 -2.18 0.05 0.00 0.01 0.00 0.00 72.50 70.24 1shm s THR 110 CO -0.12 0.52 -0.08 -0.69 -0.69 0.00 0.00 174.62 173.56 1shm s VAL 111 N 0.64 2.52 0.22 3.82 1.01 -1.26 -0.79 120.40 126.56 1shm s VAL 111 Ca -0.08 -1.40 -0.08 0.00 0.00 0.00 0.00 61.98 60.42 1shm s VAL 111 Cb -0.16 -2.40 -0.07 0.00 0.00 0.00 0.00 36.38 33.75 1shm s VAL 111 CO 0.03 0.03 0.52 -0.94 0.00 0.00 0.00 175.10 174.74 1shm s SER 112 N 1.20 6.58 0.00 3.32 1.04 -0.55 -4.16 113.70 121.13 1shm s SER 112 Ca -0.05 0.84 0.09 0.00 0.48 0.00 0.00 55.95 57.32 1shm s SER 112 Cb -0.19 -2.19 0.56 0.00 0.10 0.00 0.00 66.02 64.30 1shm s SER 112 CO -0.04 -0.06 1.00 -1.20 0.98 0.00 0.00 173.24 173.92