#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 2.79 -0.06 5.55 -0.21 -0.20 -4.88 119.66 122.64 1shm s GLN 3 Ca 0.00 -0.83 0.06 0.00 0.02 0.00 0.00 55.36 54.60 1shm s GLN 3 Cb 0.00 -2.30 -0.01 0.00 1.00 0.00 0.00 33.01 31.70 1shm s GLN 3 CO 0.00 0.35 -0.24 -0.51 -2.12 0.00 0.00 175.29 172.77 1shm s LEU 4 N -0.05 2.14 -0.10 2.90 1.43 -1.26 -0.50 118.68 123.23 1shm s LEU 4 Ca -0.06 -0.49 -0.01 0.00 -1.03 0.00 0.00 54.13 52.55 1shm s LEU 4 Cb -0.14 -1.39 0.03 0.00 0.03 0.00 0.00 46.19 44.71 1shm s LEU 4 CO 0.05 0.24 -0.06 -1.58 0.23 0.00 0.00 176.35 175.23 1shm s GLN 5 N -0.15 1.29 0.21 1.70 2.00 -0.81 -4.24 119.66 119.65 1shm s GLN 5 Ca -0.04 -0.17 -0.10 0.00 -2.00 0.00 0.00 55.36 53.05 1shm s GLN 5 Cb -0.14 -1.42 -0.07 0.00 0.80 0.00 0.00 33.01 32.19 1shm s GLN 5 CO 0.04 -0.26 0.54 -1.21 -0.50 0.00 0.00 175.29 173.89 1shm s GLU 6 N 1.73 3.83 0.21 1.67 8.01 -1.26 -1.31 118.70 131.58 1shm s GLU 6 Ca 0.04 0.30 -0.10 0.00 0.01 0.00 0.00 54.97 55.22 1shm s GLU 6 Cb -0.13 -2.71 -0.01 0.00 -4.31 0.00 0.00 34.13 26.97 1shm s GLU 6 CO -0.07 0.36 0.36 -1.54 0.01 0.00 0.00 175.26 174.38 1shm s SER 7 N -2.23 -0.02 0.00 -0.19 1.04 -0.07 -4.88 113.70 107.36 1shm s SER 7 Ca 0.45 -0.96 0.00 0.00 0.48 0.00 0.00 55.95 55.92 1shm s SER 7 Cb -0.12 0.50 0.00 0.00 0.10 0.00 0.00 66.02 66.50 1shm s SER 7 CO 0.21 -1.01 0.00 0.61 0.98 0.00 0.00 173.24 174.03 1shm n GLY 8 N -0.31 0.76 3.68 7.32 0.00 -1.26 -1.02 105.19 114.36 1shm n GLY 8 Ca -0.03 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.70 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 -0.99 1.57 0.00 -0.02 0.00 -1.26 -4.47 107.32 102.14 1shm s GLY 9 Ca 0.00 -0.33 0.00 0.00 0.00 0.00 0.00 44.72 44.39 1shm s GLY 9 CO 0.00 0.27 0.00 0.61 0.00 0.00 0.00 173.10 173.98 1shm n GLY 10 N -1.07 -0.54 2.90 0.20 0.00 -0.65 -4.98 105.19 101.05 1shm n GLY 10 Ca 0.05 -0.85 -0.27 0.00 0.00 0.00 0.00 46.02 44.95 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 1.22 0.12 0.99 0.20 -1.26 -0.58 118.68 119.37 1shm s LEU 11 Ca 0.00 -0.34 0.00 0.00 0.69 0.00 0.00 54.13 54.48 1shm s LEU 11 Cb 0.00 -0.84 -0.04 0.00 -0.43 0.00 0.00 46.19 44.88 1shm s LEU 11 CO 0.00 -0.13 0.00 0.68 -0.29 0.00 0.00 176.35 176.61 1shm s VAL 12 N 1.71 0.40 0.39 1.68 -7.23 -0.67 -5.01 120.40 111.67 1shm s VAL 12 Ca 0.04 -1.92 -0.15 0.00 -1.81 0.00 0.00 61.98 58.15 1shm s VAL 12 Cb -0.13 -1.91 -0.08 0.00 0.56 0.00 0.00 36.38 34.82 1shm s VAL 12 CO -0.08 -0.64 0.81 0.00 -0.31 0.00 0.00 175.10 174.88 1shm s GLN 13 N -3.95 3.96 0.28 4.82 -2.07 -1.26 -1.44 119.66 120.00 1shm s GLN 13 Ca 0.19 0.71 -0.28 0.00 -1.82 0.00 0.00 55.36 54.15 1shm s GLN 13 Cb 0.07 -2.34 -0.14 0.00 -1.09 0.00 0.00 33.01 29.50 1shm s GLN 13 CO -0.01 0.01 0.98 0.00 -1.32 0.00 0.00 175.29 174.96 1shm n ALA 14 N -0.85 -0.38 0.00 2.60 0.00 -0.30 -1.82 120.51 119.76 1shm n ALA 14 Ca 0.04 0.39 0.00 0.00 0.00 0.00 0.00 53.44 53.87 1shm n ALA 14 Cb 0.54 -2.00 0.00 0.00 0.00 0.00 0.00 19.45 17.99 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 1.26 3.00 3.34 0.00 0.00 0.12 -4.93 105.19 107.98 1shm n GLY 15 Ca 0.10 0.00 -0.27 0.00 0.00 0.00 0.00 46.02 45.85 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 -0.73 -2.03 3.26 -0.02 0.00 -0.75 -3.98 105.19 100.94 1shm n GLY 16 Ca 0.00 -1.61 -0.19 0.00 0.00 0.00 0.00 46.02 44.22 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 -4.86 2.15 0.22 1.61 0.01 -1.26 -1.66 113.70 109.92 1shm s SER 17 Ca 0.66 -0.82 -0.00 0.00 1.31 0.00 0.00 55.95 57.10 1shm s SER 17 Cb -0.04 -0.09 -0.04 0.00 0.21 0.00 0.00 66.02 66.06 1shm s SER 17 CO 0.48 -0.12 0.12 -0.76 0.41 0.00 0.00 173.24 173.38 1shm s LEU 18 N -2.49 1.33 -0.15 2.44 1.43 -0.55 -5.01 118.68 115.67 1shm s LEU 18 Ca 0.10 -1.40 -0.04 0.00 -1.03 0.00 0.00 54.13 51.76 1shm s LEU 18 Cb -0.05 0.27 0.06 0.00 0.03 0.00 0.00 46.19 46.50 1shm s LEU 18 CO 0.04 -0.81 0.11 -0.60 0.23 0.00 0.00 176.35 175.32 1shm s ARG 19 N -4.09 0.06 0.18 1.70 3.52 -1.26 -0.91 118.95 118.15 1shm s ARG 19 Ca 0.39 0.08 -0.18 0.00 -0.13 0.00 0.00 55.73 55.89 1shm s ARG 19 Cb 0.07 -1.43 -0.08 0.00 -1.56 0.00 0.00 34.95 31.96 1shm s ARG 19 CO 0.13 -0.59 0.65 -0.51 -0.81 0.00 0.00 175.30 174.16 1shm s LEU 20 N 2.19 4.36 0.04 -0.88 1.43 -0.13 -4.60 118.68 121.09 1shm s LEU 20 Ca 0.03 1.28 0.08 0.00 -1.03 0.00 0.00 54.13 54.49 1shm s LEU 20 Cb -0.15 -3.41 -0.03 0.00 0.03 0.00 0.00 46.19 42.63 1shm s LEU 20 CO -0.08 0.08 -0.22 -0.44 0.23 0.00 0.00 176.35 175.91 1shm s SER 21 N -1.63 2.69 -0.17 2.29 0.01 -0.19 -0.96 113.70 115.73 1shm s SER 21 Ca 0.40 -0.54 -0.01 0.00 1.31 0.00 0.00 55.95 57.10 1shm s SER 21 Cb -0.16 -0.23 0.05 0.00 0.21 0.00 0.00 66.02 65.88 1shm s SER 21 CO 0.20 0.19 -0.01 0.00 0.41 0.00 0.00 173.24 174.03 1shm s ALA 23 N 1.75 3.57 0.12 0.00 0.00 -0.42 -1.64 121.76 125.13 1shm s ALA 23 Ca 0.00 -0.79 -0.16 0.00 0.00 0.00 0.00 51.96 51.01 1shm s ALA 23 Cb -0.16 -2.15 -0.07 0.00 0.00 0.00 0.00 23.12 20.74 1shm s ALA 23 CO -0.07 0.03 0.56 0.00 0.00 0.00 0.00 175.76 176.28 1shm s ALA 24 N 0.63 3.58 0.24 0.00 0.00 -0.88 -1.93 121.76 123.39 1shm s ALA 24 Ca 0.06 -0.06 0.01 0.00 0.00 0.00 0.00 51.96 51.98 1shm s ALA 24 Cb -0.12 -2.58 -0.04 0.00 0.00 0.00 0.00 23.12 20.38 1shm s ALA 24 CO 0.01 0.43 0.17 0.45 0.00 0.00 0.00 175.76 176.82 1shm s SER 25 N -1.48 0.56 0.47 0.00 0.15 0.35 -4.96 113.70 108.79 1shm s SER 25 Ca 0.35 -1.49 0.00 0.00 0.70 0.00 0.00 55.95 55.51 1shm s SER 25 Cb -0.17 0.43 0.00 0.00 -1.71 0.00 0.00 66.02 64.57 1shm s SER 25 CO 0.19 -0.90 0.00 0.61 1.20 0.00 0.00 173.24 174.34 1shm n GLY 26 N -0.37 1.38 2.77 9.45 0.00 -1.26 -1.03 105.19 116.13 1shm n GLY 26 Ca 0.03 -0.87 -0.42 0.00 0.00 0.00 0.00 46.02 44.77 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 5.38 5.67 1.72 4.61 0.00 -1.26 -4.71 120.51 131.92 1shm n ALA 27 Ca 0.00 -4.21 0.14 0.00 0.00 0.00 0.00 53.44 49.37 1shm n ALA 27 Cb 0.00 -3.02 0.68 0.00 0.00 0.00 0.00 19.45 17.10 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 3.30 0.02 0.75 0.00 -2.24 -1.26 -3.51 114.28 111.35 1shm n THR 28 Ca 0.46 -0.13 0.10 0.00 -2.27 0.00 0.00 64.05 62.20 1shm n THR 28 Cb 0.34 0.00 0.46 0.00 -2.10 0.00 0.00 70.33 69.04 1shm n THR 28 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 1shm n GLY 29 N 1.06 -1.22 3.73 3.38 0.00 -1.26 -4.77 105.19 106.10 1shm n GLY 29 Ca 0.20 -0.08 -0.27 0.00 0.00 0.00 0.00 46.02 45.87 1shm n GLY 29 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1shm s SER 30 N -2.97 5.14 -0.21 1.61 0.01 -1.23 -5.12 113.70 110.93 1shm s SER 30 Ca 0.11 -0.24 -0.08 0.00 1.31 0.00 0.00 55.95 57.05 1shm s SER 30 Cb 0.14 -1.23 -0.04 0.00 0.21 0.00 0.00 66.02 65.10 1shm s SER 30 CO 0.39 0.10 0.09 -0.89 0.41 0.00 0.00 173.24 173.33 1shm s THR 31 N -1.67 4.79 0.10 1.44 2.01 -1.26 -5.09 115.64 115.96 1shm s THR 31 Ca 0.29 -0.02 0.05 0.00 0.31 0.00 0.00 61.69 62.32 1shm s THR 31 Cb -0.10 -3.20 -0.03 0.00 0.01 0.00 0.00 72.50 69.18 1shm s THR 31 CO 0.21 0.40 -0.13 -0.31 -0.69 0.00 0.00 174.62 174.09 1shm s TYR 32 N 0.89 1.28 0.54 4.92 1.51 -1.26 -5.04 117.35 120.19 1shm s TYR 32 Ca 0.05 -0.54 -0.19 0.00 -1.01 0.00 0.00 57.07 55.38 1shm s TYR 32 Cb -0.14 -0.69 -0.06 0.00 -0.11 0.00 0.00 41.96 40.97 1shm s TYR 32 CO 0.03 0.09 1.08 -0.51 -1.11 0.00 0.00 175.55 175.13 1shm s ASP 33 N -2.19 5.90 0.05 2.29 1.01 -0.02 -4.54 116.67 119.17 1shm s ASP 33 Ca 0.04 2.01 0.04 0.00 0.71 0.00 0.00 52.55 55.35 1shm s ASP 33 Cb -0.06 -2.56 -0.03 0.00 1.01 0.00 0.00 42.92 41.28 1shm s ASP 33 CO 0.02 -1.09 -0.11 -0.04 0.21 0.00 0.00 175.17 174.16 1shm s MET 34 N -3.48 0.68 0.12 8.23 -1.94 -1.03 -1.69 119.30 120.19 1shm s MET 34 Ca 0.69 -0.82 -0.11 0.00 -1.71 0.00 0.00 55.69 53.73 1shm s MET 34 Cb -0.19 -0.58 0.01 0.00 2.01 0.00 0.00 34.83 36.07 1shm s MET 34 CO 0.27 0.12 0.28 0.20 -0.01 0.00 0.00 175.02 175.89 1shm s GLY 35 N -1.57 0.03 -0.03 -0.03 0.00 -0.39 -1.03 107.32 104.30 1shm s GLY 35 Ca -0.05 -0.46 0.04 0.00 0.00 0.00 0.00 44.72 44.25 1shm s GLY 35 CO 0.01 -0.63 -0.15 -0.98 0.00 0.00 0.00 173.10 171.35 1shm s TRP 36 N -3.86 2.68 0.11 1.90 0.52 0.97 -0.97 118.94 120.29 1shm s TRP 36 Ca 0.06 -0.17 0.03 0.00 0.02 0.00 0.00 56.10 56.04 1shm s TRP 36 Cb 0.03 -1.60 -0.04 0.00 -1.15 0.00 0.00 33.47 30.71 1shm s TRP 36 CO -0.09 0.20 -0.09 -0.06 0.02 0.00 0.00 176.95 176.93 1shm s PHE 37 N -0.77 1.03 0.04 -1.98 0.40 0.08 -0.57 117.98 116.21 1shm s PHE 37 Ca 0.12 -0.78 -0.02 0.00 -0.60 0.00 0.00 56.93 55.65 1shm s PHE 37 Cb -0.11 -0.56 -0.02 0.00 0.51 0.00 0.00 43.02 42.84 1shm s PHE 37 CO 0.02 -0.04 0.02 -0.98 0.70 0.00 0.00 175.22 174.93 1shm s ARG 38 N -3.41 0.54 -0.17 0.44 1.70 -0.04 -0.82 118.95 117.18 1shm s ARG 38 Ca 0.10 -0.92 -0.06 0.00 -0.47 0.00 0.00 55.73 54.39 1shm s ARG 38 Cb 0.02 0.20 0.08 0.00 -0.57 0.00 0.00 34.95 34.67 1shm s ARG 38 CO -0.02 -0.11 0.36 -1.14 -1.08 0.00 0.00 175.30 173.31 1shm s GLN 39 N -2.90 0.26 0.35 3.89 0.74 -0.32 -0.48 119.66 121.19 1shm s GLN 39 Ca -0.02 0.92 -0.06 0.00 0.05 0.00 0.00 55.36 56.24 1shm s GLN 39 Cb 0.01 0.18 -0.05 0.00 1.10 0.00 0.00 33.01 34.24 1shm s GLN 39 CO -0.06 -0.26 0.65 0.00 -0.55 0.00 0.00 175.29 175.06 1shm s ALA 40 N 2.49 3.52 0.24 1.58 0.00 -1.26 -1.61 121.76 126.73 1shm s ALA 40 Ca -0.01 -0.49 -0.31 0.00 0.00 0.00 0.00 51.96 51.15 1shm s ALA 40 Cb -0.12 -2.43 -0.12 0.00 0.00 0.00 0.00 23.12 20.44 1shm s ALA 40 CO -0.11 0.06 1.62 -2.30 0.00 0.00 0.00 175.76 175.03 1shm n PRO 41 N -1.30 2.60 -1.00 0.00 -0.02 -1.26 -1.82 135.00 132.21 1shm n PRO 41 Ca -0.01 0.93 0.00 0.00 -2.02 0.00 0.00 63.50 62.41 1shm n PRO 41 Cb 0.54 -2.72 0.00 0.00 -0.02 0.00 0.00 33.50 31.30 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 0.49 3.20 -1.23 0.00 -1.26 -5.02 105.19 104.30 1shm n GLY 42 Ca 0.12 0.00 -0.13 0.00 0.00 0.00 0.00 46.02 46.01 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 -0.19 0.92 0.41 1.61 1.02 -0.75 -5.14 119.74 117.62 1shm s LYS 43 Ca 0.00 -1.31 -0.24 0.00 0.02 0.00 0.00 55.97 54.44 1shm s LYS 43 Cb 0.00 -0.48 -0.09 0.00 -0.52 0.00 0.00 37.83 36.74 1shm s LYS 43 CO 0.00 0.05 1.07 -1.21 -0.92 0.00 0.00 175.35 174.34 1shm s GLU 44 N -3.41 4.08 0.37 1.68 2.02 -1.26 -4.46 118.70 117.73 1shm s GLU 44 Ca 0.11 1.54 -0.27 0.00 0.02 0.00 0.00 54.97 56.37 1shm s GLU 44 Cb 0.01 -2.49 -0.10 0.00 0.10 0.00 0.00 34.13 31.65 1shm s GLU 44 CO -0.01 -0.22 1.31 0.50 0.02 0.00 0.00 175.26 176.87 1shm s ARG 45 N -2.58 4.15 0.10 1.61 3.52 -1.26 -4.67 118.95 119.82 1shm s ARG 45 Ca 0.59 2.21 0.05 0.00 -0.13 0.00 0.00 55.73 58.44 1shm s ARG 45 Cb -0.23 -2.91 -0.04 0.00 -1.56 0.00 0.00 34.95 30.22 1shm s ARG 45 CO 0.28 -0.36 -0.12 -1.83 -0.81 0.00 0.00 175.30 172.46 1shm s GLU 46 N -2.03 0.91 0.39 5.12 -1.05 0.37 -4.96 118.70 117.45 1shm s GLU 46 Ca 0.53 -1.16 -0.25 0.00 -0.15 0.00 0.00 54.97 53.94 1shm s GLU 46 Cb -0.39 -0.70 -0.09 0.00 -0.44 0.00 0.00 34.13 32.51 1shm s GLU 46 CO 0.51 0.13 1.15 -1.12 0.95 0.00 0.00 175.26 176.89 1shm s SER 47 N -2.36 6.59 -0.08 0.83 0.01 -1.26 -0.87 113.70 116.56 1shm s SER 47 Ca 0.06 2.31 -0.08 0.00 1.31 0.00 0.00 55.95 59.55 1shm s SER 47 Cb -0.05 -2.61 -0.04 0.00 0.21 0.00 0.00 66.02 63.53 1shm s SER 47 CO 0.01 -0.63 -0.17 0.52 0.41 0.00 0.00 173.24 173.39 1shm n VAL 48 N 0.12 1.09 -3.50 3.43 0.31 0.26 -4.62 118.33 115.43 1shm n VAL 48 Ca 0.04 0.08 -0.11 0.00 -0.01 0.00 0.00 64.34 64.34 1shm n VAL 48 Cb 0.47 -1.84 -0.03 0.00 -0.91 0.00 0.00 33.84 31.53 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 -2.35 -1.77 0.15 3.52 0.00 -1.09 -0.00 121.76 120.21 1shm s ALA 49 Ca -0.16 1.02 -0.12 0.00 0.00 0.00 0.00 51.96 52.70 1shm s ALA 49 Cb 0.04 0.29 0.01 0.00 0.00 0.00 0.00 23.12 23.46 1shm s ALA 49 CO 0.22 -0.60 0.34 0.00 0.00 0.00 0.00 175.76 175.72 1shm s ALA 50 N -2.64 -0.41 -0.04 0.00 0.00 -0.33 -0.02 121.76 118.31 1shm s ALA 50 Ca 0.00 -0.55 0.01 0.00 0.00 0.00 0.00 51.96 51.42 1shm s ALA 50 Cb -0.01 0.76 0.02 0.00 0.00 0.00 0.00 23.12 23.90 1shm s ALA 50 CO -0.05 -0.66 -0.03 -1.50 0.00 0.00 0.00 175.76 173.52 1shm s ILE 51 N -3.90 0.42 -0.37 0.00 2.07 -0.20 -1.07 121.20 118.16 1shm s ILE 51 Ca 0.11 -0.03 -0.29 0.00 -1.41 0.00 0.00 60.65 59.02 1shm s ILE 51 Cb 0.02 -0.48 0.01 0.00 0.13 0.00 0.00 42.46 42.14 1shm s ILE 51 CO -0.05 0.21 1.23 0.21 -1.91 0.00 0.00 174.94 174.63 1shm s ASN 52 N 1.09 6.66 0.34 4.50 3.84 -0.08 -2.48 114.94 128.82 1shm s ASN 52 Ca -0.08 0.92 0.06 0.00 0.21 0.00 0.00 52.86 53.97 1shm s ASN 52 Cb -0.14 -2.54 0.61 0.00 -0.55 0.00 0.00 41.25 38.63 1shm s ASN 52 CO -0.01 -1.14 1.85 -0.25 -2.79 0.00 0.00 177.10 174.75 1shm h TRP 52 N 9.26 0.43 0.10 0.43 2.91 -1.89 -0.44 115.95 126.75 1shm h TRP 52 Ca -0.24 -0.06 -0.29 0.00 1.13 0.00 0.00 58.89 59.43 1shm h TRP 52 Cb 1.08 -0.12 -0.01 0.00 -0.51 0.00 0.00 29.16 29.60 1shm h TRP 52 CO 0.91 0.52 -1.46 0.78 -1.03 0.00 0.00 178.44 178.16 1shm h GLY 53 N 0.86 0.25 0.00 2.65 0.00 -1.92 -3.37 103.07 101.55 1shm h GLY 53 Ca 0.07 -0.64 0.00 0.00 0.00 0.00 0.00 47.33 46.76 1shm h GLY 53 CO 0.02 0.56 -1.12 -1.14 0.00 0.00 0.00 176.54 174.87 1shm n SER 54 N -3.43 0.81 -0.93 0.19 3.41 -1.20 -4.99 113.62 107.49 1shm n SER 54 Ca -0.14 -0.75 -0.12 0.00 -0.26 0.00 0.00 58.87 57.60 1shm n SER 54 Cb 1.03 1.19 -0.05 0.00 -0.26 0.00 0.00 64.21 66.12 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 -1.61 -0.18 -1.78 7.33 0.00 -0.18 -5.01 120.51 119.08 1shm n ALA 55 Ca 0.02 0.20 -0.36 0.00 0.00 0.00 0.00 53.44 53.30 1shm n ALA 55 Cb 0.34 -1.82 -0.02 0.00 0.00 0.00 0.00 19.45 17.96 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 -2.45 2.68 0.30 0.00 0.00 -1.25 -4.80 107.32 101.79 1shm s GLY 56 Ca 0.00 0.79 0.10 0.00 0.00 0.00 0.00 44.72 45.60 1shm s GLY 56 CO 0.00 1.18 -0.03 -0.51 0.00 0.00 0.00 173.10 173.74 1shm s THR 57 N -1.72 2.92 -0.01 0.90 -4.23 -1.26 -0.90 115.64 111.34 1shm s THR 57 Ca 0.65 -2.03 0.00 0.00 -1.18 0.00 0.00 61.69 59.14 1shm s THR 57 Cb -0.23 -2.72 0.01 0.00 1.34 0.00 0.00 72.50 70.89 1shm s THR 57 CO 0.28 -0.31 0.00 -0.31 -0.54 0.00 0.00 174.62 173.75 1shm s TYR 58 N -2.44 0.09 -0.02 3.99 1.51 -0.23 -4.98 117.35 115.27 1shm s TYR 58 Ca 0.33 0.02 0.01 0.00 -1.01 0.00 0.00 57.07 56.42 1shm s TYR 58 Cb -0.04 -0.14 0.01 0.00 -0.11 0.00 0.00 41.96 41.69 1shm s TYR 58 CO 0.19 -0.04 -0.04 0.71 -1.11 0.00 0.00 175.55 175.26 1shm s TYR 59 N 0.38 0.51 0.33 2.71 2.02 -1.26 -1.19 117.35 120.84 1shm s TYR 59 Ca -0.03 -0.10 -0.29 0.00 -0.37 0.00 0.00 57.07 56.28 1shm s TYR 59 Cb -0.05 -0.44 -0.11 0.00 -0.40 0.00 0.00 41.96 40.97 1shm s TYR 59 CO -0.01 -0.09 1.41 0.00 -1.57 0.00 0.00 175.55 175.29 1shm s ALA 60 N 0.47 3.57 0.35 3.71 0.00 0.99 -4.90 121.76 125.94 1shm s ALA 60 Ca -0.05 1.40 0.13 0.00 0.00 0.00 0.00 51.96 53.43 1shm s ALA 60 Cb -0.09 -3.55 0.96 0.00 0.00 0.00 0.00 23.12 20.45 1shm s ALA 60 CO -0.00 -0.82 1.74 1.03 0.00 0.00 0.00 175.76 177.70 1shm h SER 61 N 3.70 0.60 1.61 0.00 0.87 -1.94 -2.32 113.55 116.07 1shm h SER 61 Ca -0.49 0.12 0.00 0.00 -1.23 0.00 0.00 61.79 60.19 1shm h SER 61 Cb 1.23 0.03 0.00 0.00 -0.44 0.00 0.00 62.40 63.22 1shm h SER 61 CO 0.69 0.09 0.00 0.77 -0.53 0.00 0.00 176.83 177.85 1shm h SER 62 N 0.52 0.00 -0.00 6.23 4.64 -1.96 -3.20 113.55 119.77 1shm h SER 62 Ca 0.63 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.95 1shm h SER 62 Cb 1.34 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.43 1shm h SER 62 CO -0.42 0.00 -0.64 1.33 -0.87 0.00 0.00 176.83 176.22 1shm n VAL 63 N -2.66 0.00 -1.83 0.95 0.24 -0.89 -4.94 118.33 109.20 1shm n VAL 63 Ca 0.04 -0.18 -0.41 0.00 -2.04 0.00 0.00 64.34 61.75 1shm n VAL 63 Cb 0.45 1.08 -0.01 0.00 -1.47 0.00 0.00 33.84 33.89 1shm n VAL 63 CO 0.00 0.00 0.00 -0.13 -2.14 0.00 0.00 176.83 174.56 1shm s ARG 64 N -2.41 4.14 0.00 7.34 0.52 -1.14 -1.62 118.95 125.78 1shm s ARG 64 Ca 0.10 2.53 0.00 0.00 -0.52 0.00 0.00 55.73 57.84 1shm s ARG 64 Cb 0.14 -3.01 0.00 0.00 0.52 0.00 0.00 34.95 32.60 1shm s ARG 64 CO 0.61 -0.55 0.00 0.41 0.02 0.00 0.00 175.30 175.79 1shm n GLY 65 N 1.34 1.29 0.43 -3.53 0.00 -1.26 -4.82 105.19 98.65 1shm n GLY 65 Ca 0.04 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.06 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 0.00 -3.79 1.61 1.74 -0.75 -5.04 116.66 108.43 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 -0.61 -0.04 0.00 -1.02 0.00 0.00 32.46 30.79 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 -1.65 3.49 -0.04 -1.55 0.40 -0.64 -1.78 117.98 116.21 1shm s PHE 67 Ca 0.00 0.33 -0.01 0.00 -0.60 0.00 0.00 56.93 56.65 1shm s PHE 67 Cb 0.00 -1.84 0.03 0.00 0.51 0.00 0.00 43.02 41.72 1shm s PHE 67 CO 0.00 0.47 0.03 0.99 0.70 0.00 0.00 175.22 177.41 1shm s THR 68 N -1.70 0.09 -0.05 0.64 2.01 -0.19 -4.78 115.64 111.65 1shm s THR 68 Ca 0.38 0.23 -0.13 0.00 0.31 0.00 0.00 61.69 62.48 1shm s THR 68 Cb -0.12 -0.26 -0.05 0.00 0.01 0.00 0.00 72.50 72.08 1shm s THR 68 CO 0.28 0.18 0.34 -0.51 -0.69 0.00 0.00 174.62 174.21 1shm s ILE 69 N 1.65 5.17 0.31 1.82 2.07 -1.26 -1.12 121.20 129.83 1shm s ILE 69 Ca -0.01 0.68 -0.07 0.00 -1.41 0.00 0.00 60.65 59.83 1shm s ILE 69 Cb -0.13 -3.64 0.00 0.00 0.13 0.00 0.00 42.46 38.82 1shm s ILE 69 CO -0.03 0.55 0.48 -0.94 -1.91 0.00 0.00 174.94 173.09 1shm s SER 70 N -0.77 0.45 0.19 4.50 1.04 -0.99 -5.00 113.70 113.12 1shm s SER 70 Ca 0.21 -1.26 -0.08 0.00 0.48 0.00 0.00 55.95 55.30 1shm s SER 70 Cb -0.15 0.64 -0.01 0.00 0.10 0.00 0.00 66.02 66.59 1shm s SER 70 CO 0.10 -1.25 0.29 0.00 0.98 0.00 0.00 173.24 173.36 1shm s ARG 71 N -3.38 1.24 -0.16 4.02 1.04 -1.26 -0.80 118.95 119.65 1shm s ARG 71 Ca 0.27 -1.29 -0.03 0.00 -1.04 0.00 0.00 55.73 53.64 1shm s ARG 71 Cb -0.00 0.37 0.05 0.00 -2.04 0.00 0.00 34.95 33.33 1shm s ARG 71 CO 0.15 -0.46 0.03 0.34 -0.04 0.00 0.00 175.30 175.33 1shm s ASP 72 N -3.02 2.51 0.05 -2.89 -1.08 -0.42 -4.99 116.67 106.84 1shm s ASP 72 Ca 0.23 -0.61 -0.23 0.00 -0.52 0.00 0.00 52.55 51.42 1shm s ASP 72 Cb 0.03 -0.51 -0.14 0.00 -1.46 0.00 0.00 42.92 40.84 1shm s ASP 72 CO 0.04 -0.28 1.53 0.78 0.52 0.00 0.00 175.17 177.76 1shm h ASN 73 N 8.29 0.13 -0.76 -0.34 2.35 -1.98 -0.84 115.58 122.43 1shm h ASN 73 Ca -0.17 -0.24 0.01 0.00 -0.55 0.00 0.00 56.30 55.35 1shm h ASN 73 Cb 1.13 -0.03 -0.04 0.00 0.05 0.00 0.00 38.32 39.42 1shm h ASN 73 CO 0.31 0.34 0.50 0.00 -1.65 0.00 0.00 177.43 176.94 1shm h ALA 74 N 0.79 1.47 0.00 -0.83 0.00 -1.97 -2.23 119.26 116.50 1shm h ALA 74 Ca 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 54.91 54.89 1shm h ALA 74 Cb 0.26 -0.30 0.00 0.00 0.00 0.00 0.00 17.79 17.75 1shm h ALA 74 CO 0.00 0.48 -0.25 1.63 0.00 0.00 0.00 179.25 181.11 1shm n LYS 75 N -4.43 0.17 -3.74 0.00 5.02 -1.17 -4.96 118.16 109.06 1shm n LYS 75 Ca 0.09 0.10 -0.23 0.00 -2.02 0.00 0.00 58.31 56.25 1shm n LYS 75 Cb 0.04 -1.65 0.03 0.00 -0.02 0.00 0.00 35.03 33.43 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 -1.93 -4.82 -4.25 1.97 4.76 -0.36 -4.76 118.16 108.77 1shm n LYS 76 Ca 0.05 0.60 -0.17 0.00 -2.87 0.00 0.00 58.31 55.92 1shm n LYS 76 Cb 0.40 -5.15 -0.14 0.00 -1.84 0.00 0.00 35.03 28.30 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 -3.66 0.67 -0.01 -0.18 2.01 -0.98 -2.08 115.64 111.40 1shm s THR 77 Ca 0.07 -0.58 0.06 0.00 0.31 0.00 0.00 61.69 61.54 1shm s THR 77 Cb -0.03 -0.61 -0.03 0.00 0.01 0.00 0.00 72.50 71.84 1shm s THR 77 CO 0.82 0.03 -0.19 0.54 -0.69 0.00 0.00 174.62 175.13 1shm s VAL 78 N -0.52 2.67 0.19 3.82 0.11 -0.65 -1.29 120.40 124.72 1shm s VAL 78 Ca 0.00 -0.98 0.11 0.00 -2.93 0.00 0.00 61.98 58.18 1shm s VAL 78 Cb -0.05 -2.04 -0.04 0.00 -1.53 0.00 0.00 36.38 32.72 1shm s VAL 78 CO 0.00 0.51 -0.23 -0.31 -3.33 0.00 0.00 175.10 171.74 1shm s TYR 79 N -0.75 2.33 -0.26 1.54 1.51 0.02 -0.27 117.35 121.47 1shm s TYR 79 Ca 0.12 -0.35 -0.01 0.00 -1.01 0.00 0.00 57.07 55.82 1shm s TYR 79 Cb -0.10 -1.16 0.08 0.00 -0.11 0.00 0.00 41.96 40.67 1shm s TYR 79 CO 0.01 0.50 0.04 -1.17 -1.11 0.00 0.00 175.55 173.82 1shm s LEU 80 N -2.66 2.09 -0.15 -1.29 2.96 -0.14 -2.35 118.68 117.14 1shm s LEU 80 Ca 0.21 -1.31 -0.27 0.00 -0.22 0.00 0.00 54.13 52.53 1shm s LEU 80 Cb -0.08 -0.88 -0.01 0.00 0.50 0.00 0.00 46.19 45.72 1shm s LEU 80 CO 0.10 -0.34 0.93 -1.58 -1.32 0.00 0.00 176.35 174.14 1shm s GLN 81 N 1.61 4.34 -0.29 1.98 2.00 -0.28 -0.96 119.66 128.07 1shm s GLN 81 Ca 0.03 1.21 0.01 0.00 -2.00 0.00 0.00 55.36 54.62 1shm s GLN 81 Cb -0.18 -3.57 0.07 0.00 0.80 0.00 0.00 33.01 30.13 1shm s GLN 81 CO -0.15 -0.36 -0.04 -1.64 -0.50 0.00 0.00 175.29 172.60 1shm s MET 82 N 2.24 2.17 0.30 1.67 -1.94 -0.08 -1.02 119.30 122.63 1shm s MET 82 Ca 0.43 -1.43 0.08 0.00 -1.71 0.00 0.00 55.69 53.06 1shm s MET 82 Cb -0.17 -3.06 -0.04 0.00 2.01 0.00 0.00 34.83 33.57 1shm s MET 82 CO 0.14 -0.67 0.18 -0.80 -0.01 0.00 0.00 175.02 173.86 1shm s ASN 82 N 1.16 5.06 -1.35 3.03 0.01 -0.73 -1.48 114.94 120.63 1shm s ASN 82 Ca -0.04 -0.54 -0.03 0.00 -0.71 0.00 0.00 52.86 51.54 1shm s ASN 82 Cb -0.20 -0.99 -0.00 0.00 0.41 0.00 0.00 41.25 40.47 1shm s ASN 82 CO -0.04 -0.20 0.52 -1.20 -1.51 0.00 0.00 177.10 174.66 1shm n SER 82 N -1.19 -1.21 -4.77 -1.22 7.64 -1.18 -4.63 113.62 107.06 1shm n SER 82 Ca -0.04 -0.98 -0.40 0.00 1.01 0.00 0.00 58.87 58.45 1shm n SER 82 Cb 0.60 -3.26 -0.01 0.00 -1.01 0.00 0.00 64.21 60.53 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 -6.85 4.32 0.15 -3.43 1.43 -0.67 -4.65 118.68 109.00 1shm s LEU 82 Ca 0.08 2.72 0.11 0.00 -1.03 0.00 0.00 54.13 56.00 1shm s LEU 82 Cb -0.03 -3.76 -0.04 0.00 0.03 0.00 0.00 46.19 42.39 1shm s LEU 82 CO 0.87 -0.71 -0.26 -0.54 0.23 0.00 0.00 176.35 175.95 1shm s LYS 83 N -2.02 1.43 0.33 1.70 1.02 -1.26 0.11 119.74 121.06 1shm s LYS 83 Ca 0.53 -1.41 0.11 0.00 0.02 0.00 0.00 55.97 55.22 1shm s LYS 83 Cb -0.40 -1.85 0.92 0.00 -0.52 0.00 0.00 37.83 35.98 1shm s LYS 83 CO 0.52 0.42 1.74 -1.35 -0.92 0.00 0.00 175.35 175.77 1shm h PRO 84 N 3.63 0.54 0.00 -1.68 0.11 -1.88 0.98 132.00 133.69 1shm h PRO 84 Ca -0.49 -0.03 0.00 0.00 0.11 0.00 0.00 66.00 65.59 1shm h PRO 84 Cb 1.18 -0.12 0.00 0.00 0.11 0.00 0.00 31.00 32.17 1shm h PRO 84 CO 0.42 0.35 0.00 -0.85 -0.21 0.00 0.00 178.00 177.72 1shm n GLU 85 N -4.83 0.04 0.00 1.05 0.00 -1.26 -1.55 120.64 114.08 1shm n GLU 85 Ca 0.27 0.29 0.14 0.00 0.00 0.00 0.00 57.16 57.86 1shm n GLU 85 Cb 0.77 -1.50 0.66 0.00 0.00 0.00 0.00 31.44 31.37 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 -1.45 0.02 -4.69 -1.84 8.00 0.34 -4.86 116.55 112.06 1shm n ASP 86 Ca 0.03 0.24 -0.44 0.00 0.71 0.00 0.00 54.79 55.34 1shm n ASP 86 Cb 0.12 -0.41 -0.03 0.00 -0.02 0.00 0.00 41.12 40.78 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 -1.42 0.26 0.00 -3.53 -1.04 -0.60 -4.89 114.28 103.07 1shm n THR 87 Ca 0.10 -0.05 0.00 0.00 -2.04 0.00 0.00 64.05 62.06 1shm n THR 87 Cb 0.30 -1.97 0.00 0.00 -1.82 0.00 0.00 70.33 66.84 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 5.07 0.00 -2.69 2.41 0.00 -0.38 -4.67 120.51 120.26 1shm n ALA 88 Ca 0.18 0.00 -0.41 0.00 0.00 0.00 0.00 53.44 53.21 1shm n ALA 88 Cb 0.35 0.00 -0.04 0.00 0.00 0.00 0.00 19.45 19.75 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 4.94 -0.22 0.00 1.01 -0.63 -1.13 120.40 122.37 1shm s VAL 89 Ca 0.00 1.57 -0.09 0.00 0.00 0.00 0.00 61.98 63.46 1shm s VAL 89 Cb 0.00 -4.10 -0.04 0.00 0.00 0.00 0.00 36.38 32.23 1shm s VAL 89 CO 0.00 0.12 0.11 -0.31 0.00 0.00 0.00 175.10 175.02 1shm s TYR 90 N 1.62 3.25 0.06 5.22 1.51 -0.15 -1.18 117.35 127.68 1shm s TYR 90 Ca 0.38 0.05 0.08 0.00 -1.01 0.00 0.00 57.07 56.58 1shm s TYR 90 Cb -0.17 -2.20 -0.03 0.00 -0.11 0.00 0.00 41.96 39.44 1shm s TYR 90 CO 0.15 0.01 -0.22 0.95 -1.11 0.00 0.00 175.55 175.33 1shm s THR 91 N 0.96 1.77 -0.08 -0.71 -4.23 -0.00 -1.21 115.64 112.13 1shm s THR 91 Ca 0.06 -1.33 -0.08 0.00 -1.18 0.00 0.00 61.69 59.16 1shm s THR 91 Cb -0.14 -1.55 -0.04 0.00 1.34 0.00 0.00 72.50 72.11 1shm s THR 91 CO 0.03 0.16 0.20 0.00 -0.54 0.00 0.00 174.62 174.47 1shm s GLY 93 N -1.14 0.87 0.04 0.00 0.00 -0.14 -1.24 107.32 105.72 1shm s GLY 93 Ca 0.18 -0.97 0.06 0.00 0.00 0.00 0.00 44.72 43.99 1shm s GLY 93 CO 0.07 -0.97 -0.16 0.00 0.00 0.00 0.00 173.10 172.04 1shm s ALA 94 N -1.13 1.35 0.00 3.20 0.00 -0.54 -1.26 121.76 123.39 1shm s ALA 94 Ca -0.00 -0.91 0.00 0.00 0.00 0.00 0.00 51.96 51.04 1shm s ALA 94 Cb -0.09 -0.22 0.00 0.00 0.00 0.00 0.00 23.12 22.80 1shm s ALA 94 CO 0.02 0.27 0.00 0.41 0.00 0.00 0.00 175.76 176.46 1shm n GLY 95 N 1.82 0.87 3.10 0.00 0.00 -0.68 -0.84 105.19 109.46 1shm n GLY 95 Ca -0.18 -0.38 -0.31 0.00 0.00 0.00 0.00 46.02 45.15 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 1.61 2.65 0.18 1.61 0.52 -1.24 -0.84 118.95 123.44 1shm s ARG 96 Ca 0.00 -0.71 -0.31 0.00 -0.52 0.00 0.00 55.73 54.19 1shm s ARG 96 Cb 0.00 -2.25 -0.09 0.00 0.52 0.00 0.00 34.95 33.13 1shm s ARG 96 CO 0.00 -0.11 1.44 0.42 0.02 0.00 0.00 175.30 177.07 1shm s ILE 97 N 1.09 2.93 0.58 1.52 1.01 -1.26 -4.84 121.20 122.23 1shm s ILE 97 Ca -0.02 0.71 0.33 0.00 0.00 0.00 0.00 60.65 61.66 1shm s ILE 97 Cb -0.14 -3.45 0.47 0.00 0.01 0.00 0.00 42.46 39.34 1shm s ILE 97 CO -0.06 0.08 1.67 1.05 0.00 0.00 0.00 174.94 177.68 1shm h GLU 98 N 6.12 0.00 0.00 2.79 4.11 -2.00 -3.52 114.58 122.07 1shm h GLU 98 Ca -0.44 0.00 -0.01 0.00 0.07 0.00 0.00 59.36 58.98 1shm h GLU 98 Cb 1.21 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 30.46 1shm h GLU 98 CO 0.84 0.00 -0.04 0.66 0.07 0.00 0.00 179.01 180.54 1shm h SER 98 N 0.00 0.00 0.55 3.06 4.64 -2.04 -2.03 113.55 117.72 1shm h SER 98 Ca 0.46 0.00 -0.00 0.00 -0.47 0.00 0.00 61.79 61.78 1shm h SER 98 Cb 2.23 0.00 -0.00 0.00 -0.31 0.00 0.00 62.40 64.32 1shm h SER 98 CO -0.00 0.04 -0.01 4.11 -0.87 0.00 0.00 176.83 180.10 1shm h TRP 99 N 0.00 0.00 -3.19 4.77 5.08 -2.00 -3.44 115.95 117.17 1shm h TRP 99 Ca -0.00 0.00 -0.53 0.00 1.08 0.00 0.00 58.89 59.43 1shm h TRP 99 Cb 0.32 0.00 0.00 0.00 -3.00 0.00 0.00 29.16 26.49 1shm h TRP 99 CO 0.00 0.01 0.56 0.08 -1.28 0.00 0.00 178.44 177.81 1shm s VAL 100 N -3.91 4.05 -0.25 0.12 1.01 -0.77 -3.59 120.40 117.06 1shm s VAL 100 Ca -0.02 1.47 -0.08 0.00 0.00 0.00 0.00 61.98 63.35 1shm s VAL 100 Cb 0.11 -3.94 -0.16 0.00 0.00 0.00 0.00 36.38 32.39 1shm s VAL 100 CO 0.49 0.11 -0.19 0.41 0.00 0.00 0.00 175.10 175.93 1shm n THR 101 N 3.95 1.54 -5.07 3.92 -1.04 -0.02 -4.95 114.28 112.61 1shm n THR 101 Ca 0.09 -0.45 -0.32 0.00 -2.04 0.00 0.00 64.05 61.33 1shm n THR 101 Cb 0.46 -1.71 -0.14 0.00 -1.82 0.00 0.00 70.33 67.12 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 -2.50 2.54 0.02 -1.42 0.51 -0.71 -4.99 118.94 112.38 1shm s TRP 102 Ca -0.35 -0.29 0.08 0.00 -2.12 0.00 0.00 56.10 53.42 1shm s TRP 102 Cb 0.11 -1.58 -0.02 0.00 -0.81 0.00 0.00 33.47 31.17 1shm s TRP 102 CO 0.57 0.08 -0.24 -1.58 -0.51 0.00 0.00 176.95 175.27 1shm s TRP 103 N -0.66 2.09 0.94 -1.98 0.52 -1.26 -1.47 118.94 117.12 1shm s TRP 103 Ca 0.10 -0.39 -0.14 0.00 0.02 0.00 0.00 56.10 55.69 1shm s TRP 103 Cb -0.10 -1.29 0.19 0.00 -1.15 0.00 0.00 33.47 31.12 1shm s TRP 103 CO -0.00 0.05 1.29 0.20 0.02 0.00 0.00 176.95 178.50 1shm s GLY 104 N -0.92 1.78 0.27 0.98 0.00 -0.37 -4.58 107.32 104.48 1shm s GLY 104 Ca 0.09 -1.27 0.18 0.00 0.00 0.00 0.00 44.72 43.72 1shm s GLY 104 CO 0.01 -0.52 1.31 0.06 0.00 0.00 0.00 173.10 173.96 1shm h GLN 105 N -1.52 0.00 0.00 2.90 -0.00 -1.90 -3.45 115.11 111.14 1shm h GLN 105 Ca -0.43 0.00 0.00 0.00 -0.00 0.00 0.00 58.65 58.22 1shm h GLN 105 Cb 1.24 0.00 0.00 0.00 -0.00 0.00 0.00 27.48 28.72 1shm h GLN 105 CO 0.38 0.28 0.00 0.41 -0.00 0.00 0.00 178.83 179.90 1shm n GLY 106 N 1.22 1.73 3.09 0.06 0.00 -1.26 -5.00 105.19 105.03 1shm n GLY 106 Ca 0.00 -2.00 -0.13 0.00 0.00 0.00 0.00 46.02 43.90 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 -2.23 -0.01 0.07 2.61 -1.32 -0.35 -4.80 115.64 109.62 1shm s THR 107 Ca 0.00 0.02 -0.26 0.00 -1.21 0.00 0.00 61.69 60.24 1shm s THR 107 Cb 0.00 -0.32 -0.06 0.00 -1.51 0.00 0.00 72.50 70.62 1shm s THR 107 CO 0.00 0.01 0.79 -1.58 -2.21 0.00 0.00 174.62 171.63 1shm s GLN 108 N 0.26 4.53 -0.16 7.08 2.00 -1.26 -0.98 119.66 131.13 1shm s GLN 108 Ca -0.01 1.12 0.01 0.00 -2.00 0.00 0.00 55.36 54.48 1shm s GLN 108 Cb -0.03 -3.35 0.02 0.00 0.80 0.00 0.00 33.01 30.45 1shm s GLN 108 CO -0.01 0.31 -0.17 0.08 -0.50 0.00 0.00 175.29 175.01 1shm s VAL 109 N -0.20 1.77 -0.07 1.34 1.01 -0.28 -1.64 120.40 122.33 1shm s VAL 109 Ca 0.39 -0.76 0.05 0.00 0.00 0.00 0.00 61.98 61.66 1shm s VAL 109 Cb -0.21 -1.63 -0.00 0.00 0.00 0.00 0.00 36.38 34.54 1shm s VAL 109 CO 0.24 0.49 -0.23 0.42 0.00 0.00 0.00 175.10 176.02 1shm s THR 110 N 1.35 1.94 -0.25 3.92 -4.23 0.25 -1.25 115.64 117.37 1shm s THR 110 Ca 0.04 -0.98 0.02 0.00 -1.18 0.00 0.00 61.69 59.59 1shm s THR 110 Cb -0.13 -1.66 0.06 0.00 1.34 0.00 0.00 72.50 72.11 1shm s THR 110 CO -0.10 0.54 -0.10 -0.69 -0.54 0.00 0.00 174.62 173.73 1shm s VAL 111 N 0.08 1.96 0.39 2.29 1.01 -1.26 -1.67 120.40 123.20 1shm s VAL 111 Ca -0.10 -1.47 -0.12 0.00 0.00 0.00 0.00 61.98 60.30 1shm s VAL 111 Cb -0.15 -2.10 -0.07 0.00 0.00 0.00 0.00 36.38 34.06 1shm s VAL 111 CO 0.05 -0.02 0.77 -0.94 0.00 0.00 0.00 175.10 174.96 1shm s SER 112 N 1.20 6.59 0.00 3.32 1.04 -0.52 -4.28 113.70 121.05 1shm s SER 112 Ca -0.07 1.18 0.00 0.00 0.48 0.00 0.00 55.95 57.54 1shm s SER 112 Cb -0.19 -2.34 0.00 0.00 0.10 0.00 0.00 66.02 63.59 1shm s SER 112 CO -0.06 -0.35 0.44 -1.20 0.98 0.00 0.00 173.24 173.05