#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1o5f n LEU 6 N 0.00 2.88 -4.78 1.53 4.77 -1.26 -4.93 117.00 115.21 1o5f n LEU 6 Ca 0.00 0.83 -0.37 0.00 -0.03 0.00 0.00 56.01 56.44 1o5f n LEU 6 Cb 0.00 -1.34 -0.06 0.00 -2.33 0.00 0.00 43.42 39.69 1o5f n LEU 6 CO 0.00 -2.03 0.65 -0.47 -1.33 0.00 0.00 177.39 174.21 1o5f s TYR 7 N -1.51 3.70 -0.22 -1.77 5.04 -1.26 -4.93 117.35 116.40 1o5f s TYR 7 Ca 0.72 1.79 0.24 0.00 -2.44 0.00 0.00 57.07 57.38 1o5f s TYR 7 Cb -0.45 -2.93 1.20 0.00 0.35 0.00 0.00 41.96 40.14 1o5f s TYR 7 CO 0.50 0.21 1.74 -1.00 -1.34 0.00 0.00 175.55 175.66 1o5f h PRO 8 N 3.19 0.00 -5.33 4.97 0.13 -1.95 -3.40 132.00 129.60 1o5f h PRO 8 Ca -0.47 0.00 -0.67 0.00 -0.87 0.00 0.00 66.00 64.00 1o5f h PRO 8 Cb 1.19 0.00 -0.30 0.00 0.13 0.00 0.00 31.00 32.02 1o5f h PRO 8 CO 0.65 0.00 -0.82 0.08 -0.23 0.00 0.00 178.00 177.68 1o5f s VAL 9 N -3.52 2.59 0.08 1.56 1.01 -1.26 -0.97 120.40 119.89 1o5f s VAL 9 Ca -0.00 -0.83 0.02 0.00 0.00 0.00 0.00 61.98 61.17 1o5f s VAL 9 Cb 0.08 -2.05 -0.04 0.00 0.00 0.00 0.00 36.38 34.38 1o5f s VAL 9 CO 0.29 0.54 -0.07 -1.10 0.00 0.00 0.00 175.10 174.76 1o5f s GLN 10 N 0.34 0.73 -0.01 2.72 -1.52 -0.04 -4.93 119.66 116.94 1o5f s GLN 10 Ca -0.15 -1.11 0.04 0.00 -1.95 0.00 0.00 55.36 52.19 1o5f s GLN 10 Cb -0.17 -0.27 -0.01 0.00 -0.22 0.00 0.00 33.01 32.34 1o5f s GLN 10 CO 0.07 0.02 -0.13 0.54 -0.25 0.00 0.00 175.29 175.53 1o5f s VAL 11 N -2.71 1.06 0.29 1.09 0.11 -1.26 -0.50 120.40 118.47 1o5f s VAL 11 Ca 0.03 -0.57 -0.28 0.00 -2.93 0.00 0.00 61.98 58.23 1o5f s VAL 11 Cb -0.01 -0.88 -0.09 0.00 -1.53 0.00 0.00 36.38 33.86 1o5f s VAL 11 CO -0.02 0.30 0.98 -0.55 -3.33 0.00 0.00 175.10 172.47 1o5f s SER 12 N -0.32 7.41 0.00 3.54 0.15 -0.30 -4.93 113.70 119.26 1o5f s SER 12 Ca 0.05 1.98 0.25 0.00 0.70 0.00 0.00 55.95 58.94 1o5f s SER 12 Cb -0.05 -2.60 0.58 0.00 -1.71 0.00 0.00 66.02 62.23 1o5f s SER 12 CO -0.01 -0.02 1.45 -1.54 1.20 0.00 0.00 173.24 174.33 1o5f n SER 13 N 1.01 1.06 -0.08 5.45 3.41 -1.26 -1.10 113.62 122.11 1o5f n SER 13 Ca -0.00 -0.87 -0.16 0.00 -0.26 0.00 0.00 58.87 57.59 1o5f n SER 13 Cb 0.48 0.23 -0.10 0.00 -0.26 0.00 0.00 64.21 64.56 1o5f n SER 13 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 1o5f h ALA 14 N 3.56 0.12 0.00 7.33 0.00 -1.98 -3.43 119.26 124.87 1o5f h ALA 14 Ca 0.00 -0.79 0.00 0.00 0.00 0.00 0.00 54.91 54.12 1o5f h ALA 14 Cb 0.54 0.38 0.00 0.00 0.00 0.00 0.00 17.79 18.71 1o5f h ALA 14 CO 0.00 0.36 -0.21 -0.40 0.00 0.00 0.00 179.25 179.00 1o5f n ASP 15 N -4.54 0.70 -1.59 0.00 5.68 -1.26 -5.02 116.55 110.52 1o5f n ASP 15 Ca -0.19 -1.95 -0.21 0.00 -0.50 0.00 0.00 54.79 51.95 1o5f n ASP 15 Cb 0.52 -0.17 -0.09 0.00 -1.14 0.00 0.00 41.12 40.24 1o5f n ASP 15 CO 0.00 0.00 0.00 0.00 -1.33 0.00 0.00 177.20 175.87 1o5f n ALA 16 N -0.34 -0.32 -1.78 2.12 0.00 -0.26 -4.82 120.51 115.12 1o5f n ALA 16 Ca 0.03 0.33 -0.37 0.00 0.00 0.00 0.00 53.44 53.43 1o5f n ALA 16 Cb 0.58 -2.04 -0.03 0.00 0.00 0.00 0.00 19.45 17.96 1o5f n ALA 16 CO 0.00 0.00 0.00 -0.98 0.00 0.00 0.00 177.50 176.52 1o5f s ARG 17 N -3.77 3.99 0.06 0.00 1.70 -1.26 -0.41 118.95 119.26 1o5f s ARG 17 Ca 0.00 1.61 -0.19 0.00 -0.47 0.00 0.00 55.73 56.68 1o5f s ARG 17 Cb 0.00 -2.47 -0.06 0.00 -0.57 0.00 0.00 34.95 31.84 1o5f s ARG 17 CO 0.00 -0.32 0.56 -0.51 -1.08 0.00 0.00 175.30 173.96 1o5f s LEU 18 N -2.83 4.51 -0.03 -1.89 1.43 -0.96 -1.15 118.68 117.77 1o5f s LEU 18 Ca 0.60 1.23 0.04 0.00 -1.03 0.00 0.00 54.13 54.97 1o5f s LEU 18 Cb -0.24 -2.88 -0.00 0.00 0.03 0.00 0.00 46.19 43.09 1o5f s LEU 18 CO 0.30 0.26 -0.13 -0.04 0.23 0.00 0.00 176.35 176.97 1o5f s MET 19 N -0.99 1.27 -0.04 1.70 -1.94 0.35 -4.08 119.30 115.57 1o5f s MET 19 Ca 0.29 -0.46 0.03 0.00 -1.71 0.00 0.00 55.69 53.84 1o5f s MET 19 Cb -0.19 -1.16 0.00 0.00 2.01 0.00 0.00 34.83 35.49 1o5f s MET 19 CO 0.18 0.21 -0.14 0.08 -0.01 0.00 0.00 175.02 175.35 1o5f s VAL 20 N -0.02 1.18 0.25 -6.03 1.01 0.42 -0.86 120.40 116.35 1o5f s VAL 20 Ca -0.01 -0.57 -0.30 0.00 0.00 0.00 0.00 61.98 61.11 1o5f s VAL 20 Cb -0.08 -1.04 -0.09 0.00 0.00 0.00 0.00 36.38 35.17 1o5f s VAL 20 CO 0.01 0.35 1.12 0.12 0.00 0.00 0.00 175.10 176.70 1o5f s PHE 21 N 0.20 3.55 -0.36 5.22 5.36 -0.14 -0.38 117.98 131.42 1o5f s PHE 21 Ca -0.06 1.64 -0.01 0.00 -0.96 0.00 0.00 56.93 57.55 1o5f s PHE 21 Cb -0.11 -3.31 0.09 0.00 -0.34 0.00 0.00 43.02 39.35 1o5f s PHE 21 CO 0.02 -0.67 0.11 0.34 -1.46 0.00 0.00 175.22 173.56 1o5f s ASP 22 N -0.63 5.02 0.51 6.13 3.68 0.60 -4.92 116.67 127.07 1o5f s ASP 22 Ca 0.46 -1.90 0.26 0.00 2.13 0.00 0.00 52.55 53.51 1o5f s ASP 22 Cb -0.32 -1.74 1.40 0.00 -1.45 0.00 0.00 42.92 40.81 1o5f s ASP 22 CO 0.40 -0.43 2.05 0.07 0.13 0.00 0.00 175.17 177.39 1o5f h LYS 23 N 7.91 0.00 0.00 4.34 2.10 -1.95 0.40 116.57 129.36 1o5f h LYS 23 Ca -0.12 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 58.53 1o5f h LYS 23 Cb 1.04 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 32.37 1o5f h LYS 23 CO 0.61 0.13 0.00 1.79 -2.00 0.00 0.00 179.45 179.98 1o5f h THR 24 N 0.00 0.00 0.00 0.07 1.35 -1.96 -3.32 112.91 109.05 1o5f h THR 24 Ca -0.00 -0.52 -0.01 0.00 -0.55 0.00 0.00 66.41 65.33 1o5f h THR 24 Cb 0.36 1.45 -0.00 0.00 -1.73 0.00 0.00 68.15 68.23 1o5f h THR 24 CO 0.02 0.00 -1.08 -0.62 -0.25 0.00 0.00 175.52 173.59 1o5f n GLU 25 N -2.50 1.23 -1.66 4.72 1.02 -0.91 -5.00 120.64 117.54 1o5f n GLU 25 Ca 0.04 -0.01 0.00 0.00 -0.02 0.00 0.00 57.16 57.17 1o5f n GLU 25 Cb 0.39 -1.04 0.00 0.00 -0.02 0.00 0.00 31.44 30.77 1o5f n GLU 25 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 1o5f n GLY 26 N 2.57 0.41 3.64 0.62 0.00 0.13 -5.05 105.19 107.52 1o5f n GLY 26 Ca -0.01 -0.92 -0.25 0.00 0.00 0.00 0.00 46.02 44.84 1o5f n GLY 26 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 1o5f s THR 27 N -2.00 2.49 -0.11 2.61 -4.23 -1.07 -4.94 115.64 108.38 1o5f s THR 27 Ca 0.00 -1.95 -0.01 0.00 -1.18 0.00 0.00 61.69 58.55 1o5f s THR 27 Cb 0.00 -2.84 -0.03 0.00 1.34 0.00 0.00 72.50 70.97 1o5f s THR 27 CO 0.00 -0.15 -0.05 0.26 -0.54 0.00 0.00 174.62 174.14 1o5f s TRP 28 N -2.56 2.99 0.25 3.99 0.52 -1.26 -0.29 118.94 122.58 1o5f s TRP 28 Ca 0.36 -0.15 0.12 0.00 0.02 0.00 0.00 56.10 56.44 1o5f s TRP 28 Cb 0.02 -1.84 -0.05 0.00 -1.15 0.00 0.00 33.47 30.45 1o5f s TRP 28 CO 0.19 0.15 -0.21 1.03 0.02 0.00 0.00 176.95 178.13 1o5f s ARG 29 N -0.22 1.62 0.57 4.98 0.52 0.49 -0.75 118.95 126.16 1o5f s ARG 29 Ca 0.03 -1.69 -0.02 0.00 -0.52 0.00 0.00 55.73 53.54 1o5f s ARG 29 Cb -0.13 -1.78 0.03 0.00 0.52 0.00 0.00 34.95 33.59 1o5f s ARG 29 CO 0.02 0.35 0.82 -0.51 0.02 0.00 0.00 175.30 176.01 1o5f s LEU 30 N -3.25 3.25 -0.27 2.53 1.02 -0.73 -0.44 118.68 120.80 1o5f s LEU 30 Ca 0.27 0.27 -0.05 0.00 0.02 0.00 0.00 54.13 54.64 1o5f s LEU 30 Cb -0.06 -3.09 0.01 0.00 0.02 0.00 0.00 46.19 43.07 1o5f s LEU 30 CO 0.13 -1.13 0.02 -0.76 0.02 0.00 0.00 176.35 174.64 1o5f s LEU 31 N -4.85 3.52 0.27 1.79 1.43 -1.26 -1.31 118.68 118.28 1o5f s LEU 31 Ca 0.55 -0.71 -0.30 0.00 -1.03 0.00 0.00 54.13 52.64 1o5f s LEU 31 Cb -0.10 -1.80 -0.10 0.00 0.03 0.00 0.00 46.19 44.22 1o5f s LEU 31 CO 0.41 -0.15 1.44 0.00 0.23 0.00 0.00 176.35 178.28 1o5f n SER 33 N 2.01 2.90 -3.64 0.00 2.88 0.21 -4.74 113.62 113.24 1o5f n SER 33 Ca 0.06 1.03 -0.11 0.00 -1.33 0.00 0.00 58.87 58.52 1o5f n SER 33 Cb 0.40 -1.58 -0.04 0.00 -0.75 0.00 0.00 64.21 62.23 1o5f n SER 33 CO 0.00 0.00 0.00 -0.94 -1.23 0.00 0.00 175.04 172.87 1o5f s SER 34 N -0.75 0.28 0.51 -3.46 1.04 -1.26 -5.00 113.70 105.06 1o5f s SER 34 Ca 0.68 -1.16 0.33 0.00 0.48 0.00 0.00 55.95 56.27 1o5f s SER 34 Cb -0.43 0.63 1.38 0.00 0.10 0.00 0.00 66.02 67.70 1o5f s SER 34 CO 0.52 -1.24 1.96 0.03 0.98 0.00 0.00 173.24 175.50 1o5f h ARG 35 N 2.19 0.00 -0.69 4.02 3.08 -2.00 -2.71 114.38 118.27 1o5f h ARG 35 Ca -0.28 0.00 -0.06 0.00 0.07 0.00 0.00 59.98 59.71 1o5f h ARG 35 Cb 1.25 0.00 -0.04 0.00 0.08 0.00 0.00 29.97 31.26 1o5f h ARG 35 CO 0.38 0.00 0.08 -1.13 -1.07 0.00 0.00 179.97 178.23 1o5f n SER 36 N -2.94 4.92 -0.36 7.04 3.41 -1.26 -4.62 113.62 119.81 1o5f n SER 36 Ca 0.01 -2.89 0.25 0.00 -0.26 0.00 0.00 58.87 55.98 1o5f n SER 36 Cb 0.28 -0.68 0.51 0.00 -0.26 0.00 0.00 64.21 64.05 1o5f n SER 36 CO 0.00 0.00 0.00 0.78 -0.16 0.00 0.00 175.04 175.66 1o5f h ASN 37 N 3.11 0.46 -0.58 4.04 2.35 -1.89 -0.93 115.58 122.14 1o5f h ASN 37 Ca 0.08 0.14 -0.07 0.00 -0.55 0.00 0.00 56.30 55.90 1o5f h ASN 37 Cb 1.91 0.08 -0.02 0.00 0.05 0.00 0.00 38.32 40.34 1o5f h ASN 37 CO 0.50 -0.04 0.09 0.00 -1.65 0.00 0.00 177.43 176.33 1o5f h ALA 38 N 1.71 0.77 -0.12 -0.83 0.00 -1.88 0.17 119.26 119.08 1o5f h ALA 38 Ca 0.70 -0.25 -0.18 0.00 0.00 0.00 0.00 54.91 55.18 1o5f h ALA 38 Cb 1.76 -0.22 -0.00 0.00 0.00 0.00 0.00 17.79 19.32 1o5f h ALA 38 CO -0.45 0.52 -0.66 -0.09 0.00 0.00 0.00 179.25 178.57 1o5f h ARG 39 N 0.86 0.49 -0.32 0.00 9.65 -1.58 -1.69 114.38 121.78 1o5f h ARG 39 Ca 0.18 -0.36 -0.15 0.00 -1.10 0.00 0.00 59.98 58.55 1o5f h ARG 39 Cb 0.42 0.06 -0.01 0.00 -1.39 0.00 0.00 29.97 29.05 1o5f h ARG 39 CO 0.01 0.98 -0.39 0.28 2.80 0.00 0.00 179.97 183.65 1o5f h VAL 40 N 0.35 1.28 -0.17 0.20 2.07 -1.05 0.68 116.25 119.62 1o5f h VAL 40 Ca -0.02 -1.57 -0.01 0.00 0.82 0.00 0.00 66.70 65.92 1o5f h VAL 40 Cb 1.22 1.46 -0.01 0.00 -1.52 0.00 0.00 31.29 32.44 1o5f h VAL 40 CO 0.12 0.51 0.05 0.00 0.02 0.00 0.00 177.57 178.27 1o5f h ALA 41 N 0.92 0.22 -0.27 1.67 0.00 -0.56 -1.32 119.26 119.91 1o5f h ALA 41 Ca 0.05 -0.13 -0.00 0.00 0.00 0.00 0.00 54.91 54.83 1o5f h ALA 41 Cb 0.95 -0.06 -0.01 0.00 0.00 0.00 0.00 17.79 18.66 1o5f h ALA 41 CO 0.09 -0.16 0.16 0.78 0.00 0.00 0.00 179.25 180.12 1o5f h GLY 42 N 0.08 0.39 0.97 0.00 0.00 -1.19 -2.46 103.07 100.87 1o5f h GLY 42 Ca 0.05 -0.16 -0.04 0.00 0.00 0.00 0.00 47.33 47.18 1o5f h GLY 42 CO -0.00 0.15 0.16 -2.00 0.00 0.00 0.00 176.54 174.85 1o5f h LEU 43 N 0.34 0.74 -0.39 3.11 5.85 -0.79 -2.36 115.31 121.81 1o5f h LEU 43 Ca 0.10 -0.20 0.02 0.00 0.84 0.00 0.00 57.88 58.63 1o5f h LEU 43 Cb 0.01 -0.19 -0.03 0.00 0.37 0.00 0.00 40.66 40.82 1o5f h LEU 43 CO -0.02 0.75 0.21 0.28 -0.34 0.00 0.00 178.44 179.32 1o5f h SER 44 N 0.69 0.33 0.07 1.25 0.02 -1.12 -0.78 113.55 114.01 1o5f h SER 44 Ca 0.16 0.01 -0.00 0.00 -0.84 0.00 0.00 61.79 61.12 1o5f h SER 44 Cb 0.27 -0.06 0.00 0.00 0.14 0.00 0.00 62.40 62.75 1o5f h SER 44 CO -0.01 0.24 -0.03 0.00 -1.14 0.00 0.00 176.83 175.89 1o5f h GLU 46 N -0.23 0.13 -0.78 0.00 5.08 -1.23 -0.82 114.58 116.73 1o5f h GLU 46 Ca -0.01 -0.01 0.13 0.00 -1.00 0.00 0.00 59.36 58.47 1o5f h GLU 46 Cb 0.20 -0.03 -0.09 0.00 0.50 0.00 0.00 28.75 29.34 1o5f h GLU 46 CO 0.02 0.09 0.37 1.49 -1.00 0.00 0.00 179.01 179.97 1o5f h GLU 47 N 0.13 0.54 0.00 2.33 4.57 -0.98 -0.25 114.58 120.92 1o5f h GLU 47 Ca 0.26 -0.03 0.00 0.00 -1.18 0.00 0.00 59.36 58.40 1o5f h GLU 47 Cb 0.38 -0.12 0.00 0.00 -0.16 0.00 0.00 28.75 28.85 1o5f h GLU 47 CO -0.41 0.36 0.00 -1.33 -1.18 0.00 0.00 179.01 176.45 1o5f n MET 48 N -4.91 0.47 -0.23 1.92 2.81 -0.66 -4.88 117.12 111.64 1o5f n MET 48 Ca 0.14 0.01 0.00 0.00 -1.81 0.00 0.00 57.70 56.05 1o5f n MET 48 Cb 0.38 -1.50 0.00 0.00 -0.71 0.00 0.00 33.22 31.39 1o5f n MET 48 CO 0.00 0.00 0.00 0.41 1.51 0.00 0.00 175.97 177.89 1o5f n GLY 49 N 1.13 0.87 3.98 3.03 0.00 -0.11 -5.08 105.19 109.01 1o5f n GLY 49 Ca 0.15 -0.13 -0.20 0.00 0.00 0.00 0.00 46.02 45.83 1o5f n GLY 49 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 1o5f s PHE 50 N -2.00 3.15 0.04 1.61 0.40 -0.40 -5.00 117.98 115.78 1o5f s PHE 50 Ca 0.00 -0.06 -0.11 0.00 -0.60 0.00 0.00 56.93 56.16 1o5f s PHE 50 Cb 0.00 -2.10 -0.33 0.00 0.51 0.00 0.00 43.02 41.10 1o5f s PHE 50 CO 0.00 -0.13 1.02 1.25 0.70 0.00 0.00 175.22 178.06 1o5f h LEU 51 N 0.72 0.66 -7.84 -0.37 5.85 -1.83 -3.32 115.31 109.19 1o5f h LEU 51 Ca -0.46 -0.73 0.15 0.00 0.84 0.00 0.00 57.88 57.68 1o5f h LEU 51 Cb 1.26 -0.22 -0.05 0.00 0.37 0.00 0.00 40.66 42.02 1o5f h LEU 51 CO 0.54 1.58 0.51 0.00 -0.34 0.00 0.00 178.44 180.73 1o5f s ARG 52 N -2.62 1.36 -0.18 1.25 1.70 -1.26 -4.69 118.95 114.51 1o5f s ARG 52 Ca -0.08 -0.83 -0.09 0.00 -0.47 0.00 0.00 55.73 54.26 1o5f s ARG 52 Cb 0.05 0.41 -0.05 0.00 -0.57 0.00 0.00 34.95 34.80 1o5f s ARG 52 CO 0.92 -0.63 0.12 0.00 -1.08 0.00 0.00 175.30 174.62 1o5f s ALA 53 N -2.64 3.65 0.01 7.88 0.00 -1.26 -1.14 121.76 128.26 1o5f s ALA 53 Ca 0.17 -0.70 -0.15 0.00 0.00 0.00 0.00 51.96 51.28 1o5f s ALA 53 Cb -0.02 -2.08 -0.35 0.00 0.00 0.00 0.00 23.12 20.67 1o5f s ALA 53 CO 0.05 0.24 0.92 -0.07 0.00 0.00 0.00 175.76 176.89 1o5f h LEU 54 N 6.41 0.79 -8.04 0.00 3.38 0.11 -3.47 115.31 114.49 1o5f h LEU 54 Ca -0.42 -0.93 0.00 0.00 0.09 0.00 0.00 57.88 56.62 1o5f h LEU 54 Cb 1.17 -0.26 -0.03 0.00 0.09 0.00 0.00 40.66 41.63 1o5f h LEU 54 CO 0.72 1.72 0.22 0.28 0.09 0.00 0.00 178.44 181.47 1o5f s THR 55 N -2.59 0.00 0.13 0.22 -1.32 -1.14 -5.01 115.64 105.93 1o5f s THR 55 Ca -0.11 -1.05 -0.16 0.00 -1.21 0.00 0.00 61.69 59.16 1o5f s THR 55 Cb 0.04 -2.49 0.03 0.00 -1.51 0.00 0.00 72.50 68.58 1o5f s THR 55 CO 0.92 0.00 0.40 -1.38 -2.21 0.00 0.00 174.62 172.36 1o5f s HIS 56 N -3.06 -0.19 0.34 9.09 -3.43 -1.26 -0.63 115.29 116.14 1o5f s HIS 56 Ca 0.15 -0.13 -0.06 0.00 -0.80 0.00 0.00 55.06 54.23 1o5f s HIS 56 Cb -0.05 0.26 0.01 0.00 -1.43 0.00 0.00 32.58 31.37 1o5f s HIS 56 CO 0.10 -0.71 0.51 -1.54 -2.00 0.00 0.00 174.74 171.10 1o5f s SER 57 N -2.81 0.66 -0.12 7.38 1.04 -0.30 -4.97 113.70 114.59 1o5f s SER 57 Ca 0.03 -1.37 0.02 0.00 0.48 0.00 0.00 55.95 55.11 1o5f s SER 57 Cb 0.02 0.68 -0.01 0.00 0.10 0.00 0.00 66.02 66.81 1o5f s SER 57 CO -0.11 -1.33 -0.17 -0.70 0.98 0.00 0.00 173.24 171.90 1o5f s GLU 58 N -3.08 3.22 0.37 4.02 2.12 -1.26 -1.29 118.70 122.81 1o5f s GLU 58 Ca 0.28 -0.76 0.08 0.00 0.36 0.00 0.00 54.97 54.92 1o5f s GLU 58 Cb -0.01 -2.49 -0.03 0.00 0.26 0.00 0.00 34.13 31.86 1o5f s GLU 58 CO 0.18 0.22 0.31 -0.51 -0.54 0.00 0.00 175.26 174.91 1o5f s LEU 59 N 0.30 3.46 -0.13 2.70 1.43 0.73 -4.90 118.68 122.28 1o5f s LEU 59 Ca -0.13 -0.64 0.01 0.00 -1.03 0.00 0.00 54.13 52.34 1o5f s LEU 59 Cb -0.16 -2.08 0.02 0.00 0.03 0.00 0.00 46.19 43.99 1o5f s LEU 59 CO 0.07 -0.48 -0.16 -0.62 0.23 0.00 0.00 176.35 175.39 1o5f s ASP 60 N -4.03 2.62 0.39 2.29 -1.08 -1.26 -1.58 116.67 114.02 1o5f s ASP 60 Ca 0.44 -0.47 0.15 0.00 -0.52 0.00 0.00 52.55 52.14 1o5f s ASP 60 Cb -0.04 -1.17 1.01 0.00 -1.46 0.00 0.00 42.92 41.26 1o5f s ASP 60 CO 0.27 -0.00 1.84 1.62 0.52 0.00 0.00 175.17 179.41 1o5f h VAL 61 N 5.97 0.69 0.00 1.11 3.04 -1.39 0.24 116.25 125.91 1o5f h VAL 61 Ca -0.34 -0.17 0.00 0.00 -1.01 0.00 0.00 66.70 65.18 1o5f h VAL 61 Cb 1.16 0.16 0.00 0.00 -2.01 0.00 0.00 31.29 30.60 1o5f h VAL 61 CO 0.51 0.09 0.00 0.54 -1.01 0.00 0.00 177.57 177.70 1o5f n ARG 62 N -4.56 0.15 -0.01 4.17 1.74 -1.26 -0.90 116.66 115.99 1o5f n ARG 62 Ca 0.20 0.40 -0.01 0.00 -0.77 0.00 0.00 57.85 57.67 1o5f n ARG 62 Cb 0.67 -1.80 -0.01 0.00 -1.02 0.00 0.00 32.46 30.30 1o5f n ARG 62 CO 0.00 0.00 0.00 0.25 -1.52 0.00 0.00 177.63 176.36 1o5f n THR 63 N -2.08 0.08 -0.06 0.55 -2.24 -0.27 -4.78 114.28 105.47 1o5f n THR 63 Ca 0.02 -0.04 -0.09 0.00 -2.27 0.00 0.00 64.05 61.67 1o5f n THR 63 Cb 0.20 -0.90 -0.15 0.00 -2.10 0.00 0.00 70.33 67.38 1o5f n THR 63 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1o5f n ALA 64 N -2.12 1.51 0.00 6.98 0.00 0.68 -5.02 120.51 122.54 1o5f n ALA 64 Ca -0.02 -1.02 0.00 0.00 0.00 0.00 0.00 53.44 52.40 1o5f n ALA 64 Cb 0.53 -0.55 0.00 0.00 0.00 0.00 0.00 19.45 19.44 1o5f n ALA 64 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1o5f n GLY 65 N 1.64 0.84 0.08 0.00 0.00 -0.08 -4.77 105.19 102.90 1o5f n GLY 65 Ca -0.24 -2.07 -0.02 0.00 0.00 0.00 0.00 46.02 43.69 1o5f n GLY 65 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1o5f n ALA 66 N 1.39 1.92 -3.98 4.61 0.00 -1.26 -4.62 120.51 118.57 1o5f n ALA 66 Ca 0.00 -0.87 -0.29 0.00 0.00 0.00 0.00 53.44 52.28 1o5f n ALA 66 Cb 0.00 -0.59 -0.00 0.00 0.00 0.00 0.00 19.45 18.86 1o5f n ALA 66 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1o5f n ALA 67 N -2.52 -1.61 -1.62 0.00 0.00 -1.26 -2.41 120.51 111.10 1o5f n ALA 67 Ca -0.18 -0.05 0.00 0.00 0.00 0.00 0.00 53.44 53.20 1o5f n ALA 67 Cb 0.92 -2.93 0.00 0.00 0.00 0.00 0.00 19.45 17.45 1o5f n ALA 67 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1o5f n GLY 68 N -1.69 0.40 3.89 0.00 0.00 -1.26 -5.07 105.19 101.46 1o5f n GLY 68 Ca -0.11 -0.95 -0.22 0.00 0.00 0.00 0.00 46.02 44.75 1o5f n GLY 68 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 1o5f s THR 69 N -2.00 2.49 -0.47 2.61 -4.23 -1.01 -4.67 115.64 108.35 1o5f s THR 69 Ca 0.00 -1.35 0.05 0.00 -1.18 0.00 0.00 61.69 59.21 1o5f s THR 69 Cb 0.00 -2.84 0.18 0.00 1.34 0.00 0.00 72.50 71.18 1o5f s THR 69 CO 0.00 0.00 0.40 -1.20 -0.54 0.00 0.00 174.62 173.28 1o5f n SER 70 N -1.61 0.35 0.00 3.99 7.64 0.08 -4.97 113.62 119.10 1o5f n SER 70 Ca 0.03 -2.59 0.00 0.00 1.01 0.00 0.00 58.87 57.33 1o5f n SER 70 Cb 0.62 -0.60 0.00 0.00 -1.01 0.00 0.00 64.21 63.22 1o5f n SER 70 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1o5f n GLY 71 N 2.49 -1.75 3.30 0.23 0.00 -1.26 -4.74 105.19 103.46 1o5f n GLY 71 Ca 0.27 -2.15 -0.16 0.00 0.00 0.00 0.00 46.02 43.98 1o5f n GLY 71 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 1o5f s PHE 72 N -0.38 1.43 0.02 1.61 0.40 -1.26 -1.76 117.98 118.04 1o5f s PHE 72 Ca 0.00 -0.89 0.05 0.00 -0.60 0.00 0.00 56.93 55.49 1o5f s PHE 72 Cb 0.00 -0.80 -0.02 0.00 0.51 0.00 0.00 43.02 42.71 1o5f s PHE 72 CO 0.00 -0.03 -0.15 -0.06 0.70 0.00 0.00 175.22 175.67 1o5f s PHE 73 N -3.43 1.34 0.14 0.36 0.08 -0.42 -2.38 117.98 113.66 1o5f s PHE 73 Ca 0.25 -0.31 0.10 0.00 0.12 0.00 0.00 56.93 57.09 1o5f s PHE 73 Cb 0.05 -0.83 -0.04 0.00 -0.57 0.00 0.00 43.02 41.63 1o5f s PHE 73 CO 0.06 0.02 -0.22 0.00 -0.10 0.00 0.00 175.22 174.97 1o5f s VAL 75 N -1.44 5.18 -0.73 0.00 0.11 -1.26 -1.17 120.40 121.08 1o5f s VAL 75 Ca 0.13 -0.01 -0.22 0.00 -2.93 0.00 0.00 61.98 58.95 1o5f s VAL 75 Cb -0.09 -3.28 0.08 0.00 -1.53 0.00 0.00 36.38 31.56 1o5f s VAL 75 CO 0.06 0.54 1.04 -0.62 -3.33 0.00 0.00 175.10 172.79 1o5f s ASP 76 N -1.23 6.26 0.52 3.54 -1.08 -0.34 -4.84 116.67 119.51 1o5f s ASP 76 Ca 0.18 -1.13 0.25 0.00 -0.52 0.00 0.00 52.55 51.33 1o5f s ASP 76 Cb -0.12 -2.44 1.45 0.00 -1.46 0.00 0.00 42.92 40.36 1o5f s ASP 76 CO 0.07 -1.42 2.10 -0.33 0.52 0.00 0.00 175.17 176.11 1o5f h GLU 77 N 9.51 0.00 0.00 4.34 5.08 -1.96 0.93 114.58 132.48 1o5f h GLU 77 Ca -0.19 0.00 -0.05 0.00 -1.00 0.00 0.00 59.36 58.11 1o5f h GLU 77 Cb 1.06 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 30.30 1o5f h GLU 77 CO 1.19 0.10 -0.26 0.78 -1.00 0.00 0.00 179.01 179.82 1o5f h GLY 78 N 0.57 0.00 0.00 -3.84 0.00 -1.99 -3.23 103.07 94.59 1o5f h GLY 78 Ca -0.00 0.00 -0.18 0.00 0.00 0.00 0.00 47.33 47.15 1o5f h GLY 78 CO 0.01 0.00 -2.05 -2.13 0.00 0.00 0.00 176.54 172.37 1o5f n ARG 79 N -3.27 0.87 -0.28 4.80 0.63 -0.84 -4.65 116.66 113.92 1o5f n ARG 79 Ca 0.01 -0.08 -0.02 0.00 -0.92 0.00 0.00 57.85 56.84 1o5f n ARG 79 Cb 0.54 -1.45 0.02 0.00 0.45 0.00 0.00 32.46 32.01 1o5f n ARG 79 CO 0.00 0.00 0.00 -0.11 -2.51 0.00 0.00 177.63 175.01 1o5f n LEU 80 N -2.43 -0.50 -0.31 6.15 0.00 0.26 -0.88 117.00 119.29 1o5f n LEU 80 Ca -0.17 1.24 0.00 0.00 0.00 0.00 0.00 56.01 57.08 1o5f n LEU 80 Cb 0.81 -0.27 0.00 0.00 0.00 0.00 0.00 43.42 43.96 1o5f n LEU 80 CO 0.39 -1.10 0.28 -0.81 0.00 0.00 0.00 177.39 176.15 1o5f n PRO 81 N -5.02 0.81 -0.00 1.96 -0.04 -1.26 -2.52 135.00 128.93 1o5f n PRO 81 Ca 0.06 0.00 0.03 0.00 -0.04 0.00 0.00 63.50 63.55 1o5f n PRO 81 Cb 0.27 -1.26 -0.04 0.00 -0.04 0.00 0.00 33.50 32.44 1o5f n PRO 81 CO 0.00 0.00 0.00 0.72 -0.04 0.00 0.00 175.50 176.18 1o5f n HIS 82 N -0.13 0.00 -2.11 0.54 8.25 -0.06 -5.06 115.22 116.66 1o5f n HIS 82 Ca 0.00 0.00 -0.28 0.00 -0.26 0.00 0.00 57.72 57.18 1o5f n HIS 82 Cb 0.13 -0.08 0.05 0.00 1.12 0.00 0.00 29.99 31.21 1o5f n HIS 82 CO 0.00 0.00 0.00 0.99 0.64 0.00 0.00 176.34 177.97 1o5f s THR 83 N -2.03 3.19 0.00 1.59 2.01 -1.05 -5.00 115.64 114.35 1o5f s THR 83 Ca -0.00 0.15 0.00 0.00 0.31 0.00 0.00 61.69 62.14 1o5f s THR 83 Cb 0.04 -3.34 0.00 0.00 0.01 0.00 0.00 72.50 69.21 1o5f s THR 83 CO 0.23 -0.40 0.00 1.67 -0.69 0.00 0.00 174.62 175.42 1o5f n GLN 84 N -2.88 1.52 -4.82 4.92 7.27 -1.26 -5.05 117.38 117.08 1o5f n GLN 84 Ca 0.06 0.00 -0.30 0.00 0.07 0.00 0.00 57.00 56.83 1o5f n GLN 84 Cb 0.58 -0.84 -0.14 0.00 2.41 0.00 0.00 30.24 32.25 1o5f n GLN 84 CO 0.00 0.00 0.00 1.03 0.07 0.00 0.00 177.06 178.16 1o5f s ARG 85 N -1.68 1.85 0.03 3.69 0.52 -1.26 -4.91 118.95 117.19 1o5f s ARG 85 Ca 0.00 -1.09 -0.24 0.00 -0.52 0.00 0.00 55.73 53.88 1o5f s ARG 85 Cb 0.00 -2.03 -0.17 0.00 0.52 0.00 0.00 34.95 33.27 1o5f s ARG 85 CO 0.00 0.52 1.44 1.25 0.02 0.00 0.00 175.30 178.52 1o5f h LEU 86 N 4.68 0.07 -2.23 2.53 5.85 -1.97 -3.19 115.31 121.05 1o5f h LEU 86 Ca -0.47 -0.33 0.00 0.00 0.84 0.00 0.00 57.88 57.93 1o5f h LEU 86 Cb 1.15 -0.02 -0.00 0.00 0.37 0.00 0.00 40.66 42.16 1o5f h LEU 86 CO 0.44 0.38 0.26 -0.07 -0.34 0.00 0.00 178.44 179.11 1o5f h LEU 87 N -0.24 0.00 -0.87 2.25 4.07 -1.96 -1.31 115.31 117.24 1o5f h LEU 87 Ca 0.01 0.00 0.00 0.00 0.08 0.00 0.00 57.88 57.97 1o5f h LEU 87 Cb 0.35 0.00 0.00 0.00 1.08 0.00 0.00 40.66 42.09 1o5f h LEU 87 CO 0.00 0.00 0.00 -1.84 -1.08 0.00 0.00 178.44 175.52 1o5f n GLU 88 N -2.97 1.59 -0.70 1.13 0.28 -1.21 -3.93 120.64 114.85 1o5f n GLU 88 Ca -0.02 -0.87 0.05 0.00 -0.16 0.00 0.00 57.16 56.16 1o5f n GLU 88 Cb 0.31 -1.46 0.10 0.00 1.43 0.00 0.00 31.44 31.82 1o5f n GLU 88 CO 0.00 0.00 0.00 1.33 -0.16 0.00 0.00 177.13 178.30 1o5f n VAL 89 N 0.06 1.05 -4.34 3.84 0.24 -0.50 -5.06 118.33 113.63 1o5f n VAL 89 Ca 0.19 -1.70 -0.27 0.00 -2.04 0.00 0.00 64.34 60.52 1o5f n VAL 89 Cb 0.32 0.26 -0.10 0.00 -1.47 0.00 0.00 33.84 32.84 1o5f n VAL 89 CO 0.00 0.00 0.00 -0.51 -2.14 0.00 0.00 176.83 174.18 1o5f s ILE 90 N -1.57 2.88 -0.03 1.34 2.07 -1.23 -1.19 121.20 123.47 1o5f s ILE 90 Ca 0.27 -1.82 -0.19 0.00 -1.41 0.00 0.00 60.65 57.50 1o5f s ILE 90 Cb 0.27 -2.42 0.03 0.00 0.13 0.00 0.00 42.46 40.48 1o5f s ILE 90 CO -0.06 -0.13 0.40 -0.94 -1.91 0.00 0.00 174.94 172.30 1o5f s SER 91 N -2.82 -0.31 0.57 4.50 1.04 -0.32 -4.95 113.70 111.42 1o5f s SER 91 Ca 0.24 0.25 -0.20 0.00 0.48 0.00 0.00 55.95 56.72 1o5f s SER 91 Cb -0.08 0.38 -0.04 0.00 0.10 0.00 0.00 66.02 66.38 1o5f s SER 91 CO 0.13 -0.48 1.29 -0.69 0.98 0.00 0.00 173.24 174.48 1o5f s VAL 92 N -1.25 2.32 0.33 5.02 1.01 -1.26 -0.19 120.40 126.38 1o5f s VAL 92 Ca -0.13 0.22 -0.05 0.00 0.00 0.00 0.00 61.98 62.03 1o5f s VAL 92 Cb -0.04 -3.10 0.02 0.00 0.00 0.00 0.00 36.38 33.26 1o5f s VAL 92 CO 0.05 -0.02 0.52 0.00 0.00 0.00 0.00 175.10 175.65 1o5f n ASP 94 N -1.61 0.17 -3.77 0.00 8.00 -1.26 -4.24 116.55 113.83 1o5f n ASP 94 Ca -0.02 0.08 -0.33 0.00 0.71 0.00 0.00 54.79 55.23 1o5f n ASP 94 Cb 0.53 1.13 0.03 0.00 -0.02 0.00 0.00 41.12 42.79 1o5f n ASP 94 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 1o5f h PRO 96 N -1.69 0.04 0.00 0.00 0.13 -1.98 0.13 132.00 128.63 1o5f h PRO 96 Ca -0.63 -0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.50 1o5f h PRO 96 Cb 1.36 -0.01 0.00 0.00 0.13 0.00 0.00 31.00 32.48 1o5f h PRO 96 CO 0.46 0.03 0.00 0.00 -0.23 0.00 0.00 178.00 178.26 1o5f h ARG 97 N 0.04 0.00 -2.60 0.86 3.08 -2.00 -3.46 114.38 110.31 1o5f h ARG 97 Ca 0.54 0.00 -0.38 0.00 0.07 0.00 0.00 59.98 60.21 1o5f h ARG 97 Cb 1.05 0.00 -0.03 0.00 0.08 0.00 0.00 29.97 31.07 1o5f h ARG 97 CO -0.86 0.00 -0.48 0.41 -1.07 0.00 0.00 179.97 177.97 1o5f n GLY 98 N -0.46 -0.28 3.47 0.04 0.00 0.45 -4.86 105.19 103.55 1o5f n GLY 98 Ca 0.00 -0.09 -0.33 0.00 0.00 0.00 0.00 46.02 45.60 1o5f n GLY 98 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1o5f s ARG 99 N -4.86 3.49 0.29 1.61 0.52 -1.26 -1.14 118.95 117.59 1o5f s ARG 99 Ca 0.00 -0.58 0.04 0.00 -0.52 0.00 0.00 55.73 54.67 1o5f s ARG 99 Cb 0.00 -2.79 -0.06 0.00 0.52 0.00 0.00 34.95 32.62 1o5f s ARG 99 CO 0.00 0.28 0.03 -0.59 0.02 0.00 0.00 175.30 175.03 1o5f s PHE 100 N 0.23 1.83 0.10 -0.53 -0.12 -0.61 -0.62 117.98 118.26 1o5f s PHE 100 Ca -0.05 -0.92 -0.14 0.00 -0.05 0.00 0.00 56.93 55.77 1o5f s PHE 100 Cb -0.14 -1.13 -0.06 0.00 -0.63 0.00 0.00 43.02 41.05 1o5f s PHE 100 CO 0.04 0.02 0.50 -1.17 -0.05 0.00 0.00 175.22 174.55 1o5f s LEU 101 N -3.42 4.40 -0.00 -1.99 2.96 -0.59 -0.19 118.68 119.84 1o5f s LEU 101 Ca 0.33 1.03 0.07 0.00 -0.22 0.00 0.00 54.13 55.34 1o5f s LEU 101 Cb 0.07 -3.03 -0.02 0.00 0.50 0.00 0.00 46.19 43.71 1o5f s LEU 101 CO 0.13 0.18 -0.21 0.00 -1.32 0.00 0.00 176.35 175.13 1o5f s ALA 102 N -1.32 1.77 -0.03 5.97 0.00 -0.41 -2.27 121.76 125.46 1o5f s ALA 102 Ca 0.33 -0.96 0.01 0.00 0.00 0.00 0.00 51.96 51.35 1o5f s ALA 102 Cb -0.16 -0.42 0.01 0.00 0.00 0.00 0.00 23.12 22.55 1o5f s ALA 102 CO 0.18 0.43 -0.05 0.00 0.00 0.00 0.00 175.76 176.31 1o5f s ALA 103 N -0.57 0.62 -0.43 0.00 0.00 0.45 -1.15 121.76 120.68 1o5f s ALA 103 Ca 0.08 -0.12 -0.11 0.00 0.00 0.00 0.00 51.96 51.81 1o5f s ALA 103 Cb -0.08 -0.32 0.07 0.00 0.00 0.00 0.00 23.12 22.79 1o5f s ALA 103 CO -0.00 0.04 0.29 0.42 0.00 0.00 0.00 175.76 176.51 1o5f s ILE 104 N 0.54 4.58 0.34 0.00 -1.09 0.20 -4.79 121.20 120.98 1o5f s ILE 104 Ca -0.07 -1.20 -0.03 0.00 -2.23 0.00 0.00 60.65 57.12 1o5f s ILE 104 Cb -0.10 -3.74 -0.04 0.00 -1.58 0.00 0.00 42.46 37.00 1o5f s ILE 104 CO 0.00 -0.47 0.59 0.00 -1.23 0.00 0.00 174.94 173.83 1o5f s GLN 106 N -3.98 4.22 0.51 0.00 0.74 -0.29 -4.74 119.66 116.11 1o5f s GLN 106 Ca 0.43 2.17 -0.22 0.00 0.05 0.00 0.00 55.36 57.80 1o5f s GLN 106 Cb -0.10 -3.68 -0.06 0.00 1.10 0.00 0.00 33.01 30.26 1o5f s GLN 106 CO 0.34 -0.71 1.22 0.34 -0.55 0.00 0.00 175.29 175.93 1o5f s ASP 107 N 2.45 5.76 0.28 6.67 2.15 -1.26 -4.55 116.67 128.16 1o5f s ASP 107 Ca 0.70 2.42 -0.21 0.00 0.43 0.00 0.00 52.55 55.90 1o5f s ASP 107 Cb -0.35 -2.61 0.03 0.00 -0.30 0.00 0.00 42.92 39.69 1o5f s ASP 107 CO 0.30 -1.21 0.75 0.00 -0.17 0.00 0.00 175.17 174.84 1o5f n GLY 109 N -0.47 1.55 3.18 0.00 0.00 -1.26 -4.99 105.19 103.20 1o5f n GLY 109 Ca -0.05 0.00 -0.25 0.00 0.00 0.00 0.00 46.02 45.72 1o5f n GLY 109 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1o5f s ARG 110 N -3.35 1.50 0.41 1.61 0.52 -1.26 -5.13 118.95 113.26 1o5f s ARG 110 Ca 0.00 -0.65 -0.18 0.00 -0.52 0.00 0.00 55.73 54.38 1o5f s ARG 110 Cb 0.00 -1.44 -0.10 0.00 0.52 0.00 0.00 34.95 33.93 1o5f s ARG 110 CO 0.00 0.39 0.89 1.03 0.02 0.00 0.00 175.30 177.62 1o5f s ARG 111 N -0.40 4.09 -0.19 3.54 0.52 -1.26 -4.98 118.95 120.28 1o5f s ARG 111 Ca 0.06 0.93 0.13 0.00 -0.52 0.00 0.00 55.73 56.34 1o5f s ARG 111 Cb -0.07 -2.25 0.39 0.00 0.52 0.00 0.00 34.95 33.53 1o5f s ARG 111 CO -0.01 -0.02 1.20 1.63 0.02 0.00 0.00 175.30 178.13 1o5f n LYS 112 N -0.76 1.51 -1.96 3.54 4.76 -1.26 -5.04 118.16 118.96 1o5f n LYS 112 Ca 0.06 -3.10 -0.31 0.00 -2.87 0.00 0.00 58.31 52.08 1o5f n LYS 112 Cb 0.54 -1.59 0.01 0.00 -1.84 0.00 0.00 35.03 32.14 1o5f n LYS 112 CO 0.00 0.00 0.00 -0.51 -1.37 0.00 0.00 177.40 175.52 1o5f s LEU 113 N -3.14 3.33 0.00 -0.35 1.43 -1.26 -5.36 118.68 113.33 1o5f s LEU 113 Ca 0.36 1.51 0.00 0.00 -1.03 0.00 0.00 54.13 54.98 1o5f s LEU 113 Cb 0.35 -4.49 0.00 0.00 0.03 0.00 0.00 46.19 42.08 1o5f s LEU 113 CO -0.04 -0.91 0.25 -2.65 0.23 0.00 0.00 176.35 173.23