#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1jwm s ASP 2 N 0.00 6.10 0.00 1.61 -1.08 -1.26 -4.88 116.67 117.16 1jwm s ASP 2 Ca 0.00 -1.13 0.02 0.00 -0.52 0.00 0.00 52.55 50.92 1jwm s ASP 2 Cb 0.00 -2.16 0.02 0.00 -1.46 0.00 0.00 42.92 39.32 1jwm s ASP 2 CO 0.00 -0.55 0.64 0.35 0.52 0.00 0.00 175.17 176.13 1jwm n THR 3 N 5.17 0.14 -1.67 1.71 -2.24 -1.26 -5.05 114.28 111.08 1jwm n THR 3 Ca -0.12 -0.57 -0.44 0.00 -2.27 0.00 0.00 64.05 60.65 1jwm n THR 3 Cb 0.45 0.97 -0.02 0.00 -2.10 0.00 0.00 70.33 69.63 1jwm n THR 3 CO 0.00 0.00 0.00 0.54 -0.57 0.00 0.00 175.07 175.04 1jwm n ARG 4 N 0.07 1.98 -1.62 -0.78 1.74 -1.26 -4.93 116.66 111.85 1jwm n ARG 4 Ca 0.01 0.70 -0.34 0.00 -0.77 0.00 0.00 57.85 57.45 1jwm n ARG 4 Cb 0.09 -2.29 0.07 0.00 -1.02 0.00 0.00 32.46 29.31 1jwm n ARG 4 CO 0.00 0.00 0.00 -1.25 -1.52 0.00 0.00 177.63 174.86 1jwm s PRO 5 N -1.09 2.45 0.16 5.56 0.04 -1.26 -5.03 135.00 135.82 1jwm s PRO 5 Ca 0.62 1.70 0.07 0.00 0.04 0.00 0.00 61.00 63.44 1jwm s PRO 5 Cb -0.63 -1.88 -0.04 0.00 0.04 0.00 0.00 34.50 31.99 1jwm s PRO 5 CO 0.56 -1.59 -0.01 1.03 0.04 0.00 0.00 177.00 177.03 1jwm s ARG 6 N -3.82 2.39 -0.11 4.56 1.81 -1.26 -5.11 118.95 117.42 1jwm s ARG 6 Ca 0.74 -1.07 -0.02 0.00 -1.72 0.00 0.00 55.73 53.65 1jwm s ARG 6 Cb -0.28 -2.37 0.04 0.00 -0.45 0.00 0.00 34.95 31.89 1jwm s ARG 6 CO 0.42 0.47 0.02 -0.06 -0.68 0.00 0.00 175.30 175.47 1jwm s PHE 7 N -1.64 0.68 0.22 -0.53 0.08 -1.26 -5.12 117.98 110.41 1jwm s PHE 7 Ca 0.27 -0.32 0.08 0.00 0.12 0.00 0.00 56.93 57.07 1jwm s PHE 7 Cb -0.10 -0.83 -0.04 0.00 -0.57 0.00 0.00 43.02 41.48 1jwm s PHE 7 CO 0.18 -0.40 0.07 -1.17 -0.10 0.00 0.00 175.22 173.79 1jwm s LEU 8 N 1.97 3.46 -0.13 -0.37 2.96 -1.26 -5.10 118.68 120.21 1jwm s LEU 8 Ca 0.03 -0.40 -0.05 0.00 -0.22 0.00 0.00 54.13 53.48 1jwm s LEU 8 Cb -0.14 -2.04 0.06 0.00 0.50 0.00 0.00 46.19 44.57 1jwm s LEU 8 CO -0.06 0.03 0.28 0.86 -1.32 0.00 0.00 176.35 176.14 1jwm s TRP 9 N -2.02 -0.44 0.13 5.38 -0.11 -1.20 -4.04 118.94 116.64 1jwm s TRP 9 Ca 0.30 0.99 0.10 0.00 1.22 0.00 0.00 56.10 58.71 1jwm s TRP 9 Cb -0.08 0.04 -0.04 0.00 -1.50 0.00 0.00 33.47 31.89 1jwm s TRP 9 CO 0.21 -0.33 -0.24 -0.65 -4.62 0.00 0.00 176.95 171.33 1jwm s GLN 10 N 2.00 1.29 -0.05 5.86 -0.21 -0.07 -5.01 119.66 123.46 1jwm s GLN 10 Ca -0.03 -1.29 -0.02 0.00 0.02 0.00 0.00 55.36 54.04 1jwm s GLN 10 Cb -0.11 -1.64 0.04 0.00 1.00 0.00 0.00 33.01 32.29 1jwm s GLN 10 CO -0.09 0.38 0.10 -1.17 -2.12 0.00 0.00 175.29 172.39 1jwm s LEU 11 N -2.10 0.55 -0.07 2.90 2.96 -1.26 -1.53 118.68 120.12 1jwm s LEU 11 Ca 0.12 0.19 0.01 0.00 -0.22 0.00 0.00 54.13 54.23 1jwm s LEU 11 Cb -0.09 0.13 0.02 0.00 0.50 0.00 0.00 46.19 46.74 1jwm s LEU 11 CO 0.06 -0.18 -0.09 -0.54 -1.32 0.00 0.00 176.35 174.27 1jwm s LYS 12 N 1.56 1.48 -0.32 1.98 1.02 -0.39 -5.01 119.74 120.06 1jwm s LYS 12 Ca -0.04 -0.31 -0.07 0.00 0.02 0.00 0.00 55.97 55.58 1jwm s LYS 12 Cb -0.12 -1.35 0.03 0.00 -0.52 0.00 0.00 37.83 35.87 1jwm s LYS 12 CO -0.05 -0.08 0.10 -0.06 -0.92 0.00 0.00 175.35 174.34 1jwm s PHE 13 N 1.01 3.21 -0.35 3.18 0.40 -1.26 -0.91 117.98 123.26 1jwm s PHE 13 Ca -0.08 -1.24 -0.10 0.00 -0.60 0.00 0.00 56.93 54.90 1jwm s PHE 13 Cb -0.15 -2.27 0.02 0.00 0.51 0.00 0.00 43.02 41.14 1jwm s PHE 13 CO -0.00 -0.67 0.18 -1.21 0.70 0.00 0.00 175.22 174.22 1jwm s GLU 14 N 1.44 2.92 -0.40 0.44 2.02 0.93 -4.94 118.70 121.11 1jwm s GLU 14 Ca 0.00 -1.00 -0.17 0.00 0.02 0.00 0.00 54.97 53.82 1jwm s GLU 14 Cb -0.19 -3.65 0.01 0.00 0.10 0.00 0.00 34.13 30.41 1jwm s GLU 14 CO 0.03 -0.63 0.41 0.00 0.02 0.00 0.00 175.26 175.09 1jwm s HIS 16 N 2.08 3.35 -0.17 0.00 3.76 -0.18 -4.99 115.29 119.14 1jwm s HIS 16 Ca 0.11 0.25 0.01 0.00 -0.15 0.00 0.00 55.06 55.28 1jwm s HIS 16 Cb -0.17 -2.17 0.01 0.00 1.11 0.00 0.00 32.58 31.36 1jwm s HIS 16 CO 0.13 0.20 -0.19 -0.06 -0.85 0.00 0.00 174.74 173.97 1jwm s PHE 17 N 0.54 2.75 -0.16 1.40 0.08 -1.26 -1.78 117.98 119.56 1jwm s PHE 17 Ca 0.07 -1.41 -0.01 0.00 0.12 0.00 0.00 56.93 55.70 1jwm s PHE 17 Cb -0.12 -1.89 -0.01 0.00 -0.57 0.00 0.00 43.02 40.43 1jwm s PHE 17 CO -0.00 -0.68 -0.11 -0.06 -0.10 0.00 0.00 175.22 174.27 1jwm s PHE 18 N 1.08 2.85 -0.62 0.36 0.40 -0.93 -4.72 117.98 116.39 1jwm s PHE 18 Ca -0.00 -0.80 -0.06 0.00 -0.60 0.00 0.00 56.93 55.46 1jwm s PHE 18 Cb -0.14 -1.92 0.01 0.00 0.51 0.00 0.00 43.02 41.47 1jwm s PHE 18 CO -0.07 -0.35 0.66 -1.71 0.70 0.00 0.00 175.22 174.45 1jwm n ASN 19 N 3.96 -7.78 0.00 1.36 2.85 -1.26 -2.85 115.26 111.54 1jwm n ASN 19 Ca -0.18 0.14 0.00 0.00 -0.11 0.00 0.00 54.58 54.42 1jwm n ASN 19 Cb 0.52 -5.24 0.00 0.00 1.24 0.00 0.00 39.78 36.30 1jwm n ASN 19 CO 0.00 0.00 0.00 0.61 -2.11 0.00 0.00 177.26 175.76 1jwm n GLY 20 N -1.20 3.12 1.83 8.20 0.00 -1.26 -1.06 105.19 114.81 1jwm n GLY 20 Ca 0.04 -0.24 -0.00 0.00 0.00 0.00 0.00 46.02 45.82 1jwm n GLY 20 CO 0.00 0.00 0.00 -0.37 0.00 0.00 0.00 173.32 172.95 1jwm n THR 21 N 0.00 2.59 0.00 2.61 5.66 -1.26 -4.73 114.28 119.14 1jwm n THR 21 Ca 0.00 -1.36 0.00 0.00 -3.05 0.00 0.00 64.05 59.64 1jwm n THR 21 Cb 0.00 -0.36 0.00 0.00 -1.55 0.00 0.00 70.33 68.42 1jwm n THR 21 CO 0.00 0.00 0.00 1.21 -3.05 0.00 0.00 175.07 173.23 1jwm n GLU 22 N 0.19 0.00 -2.66 1.09 2.13 -0.23 -4.74 120.64 116.43 1jwm n GLU 22 Ca 0.32 0.00 -0.41 0.00 0.66 0.00 0.00 57.16 57.73 1jwm n GLU 22 Cb 1.21 -0.26 -0.05 0.00 0.27 0.00 0.00 31.44 32.61 1jwm n GLU 22 CO 0.00 0.00 0.00 0.50 -0.41 0.00 0.00 177.13 177.22 1jwm s ARG 23 N 0.00 4.73 -0.01 5.31 3.52 -1.13 -4.98 118.95 126.40 1jwm s ARG 23 Ca 0.00 1.57 0.01 0.00 -0.13 0.00 0.00 55.73 57.18 1jwm s ARG 23 Cb 0.00 -3.29 0.00 0.00 -1.56 0.00 0.00 34.95 30.10 1jwm s ARG 23 CO 0.00 0.30 -0.03 0.08 -0.81 0.00 0.00 175.30 174.84 1jwm s VAL 24 N -0.66 0.24 -0.09 7.11 1.01 -1.26 -2.20 120.40 124.55 1jwm s VAL 24 Ca 0.45 -0.11 0.01 0.00 0.00 0.00 0.00 61.98 62.33 1jwm s VAL 24 Cb -0.27 -0.23 0.02 0.00 0.00 0.00 0.00 36.38 35.90 1jwm s VAL 24 CO 0.33 0.08 -0.11 -0.60 0.00 0.00 0.00 175.10 174.80 1jwm s ARG 25 N 0.06 1.72 -0.25 2.72 3.52 -0.73 -4.96 118.95 121.02 1jwm s ARG 25 Ca -0.00 -0.37 -0.09 0.00 -0.13 0.00 0.00 55.73 55.14 1jwm s ARG 25 Cb -0.03 -1.57 -0.04 0.00 -1.56 0.00 0.00 34.95 31.76 1jwm s ARG 25 CO -0.00 -0.11 0.12 -1.17 -0.81 0.00 0.00 175.30 173.32 1jwm s LEU 26 N 1.16 3.72 -0.36 -0.88 2.96 -1.26 -1.01 118.68 123.00 1jwm s LEU 26 Ca -0.05 -0.09 -0.02 0.00 -0.22 0.00 0.00 54.13 53.75 1jwm s LEU 26 Cb -0.14 -2.01 0.09 0.00 0.50 0.00 0.00 46.19 44.63 1jwm s LEU 26 CO -0.02 -0.01 0.12 -0.22 -1.32 0.00 0.00 176.35 174.89 1jwm s LEU 27 N 1.51 4.72 -0.25 -0.68 2.96 0.61 -0.99 118.68 126.56 1jwm s LEU 27 Ca 0.06 -1.76 -0.15 0.00 -0.22 0.00 0.00 54.13 52.06 1jwm s LEU 27 Cb -0.15 -1.77 -0.04 0.00 0.50 0.00 0.00 46.19 44.73 1jwm s LEU 27 CO 0.06 -0.43 0.38 -0.70 -1.32 0.00 0.00 176.35 174.34 1jwm s GLU 28 N 1.16 4.06 -0.02 1.98 2.12 0.63 -0.05 118.70 128.58 1jwm s GLU 28 Ca 0.04 0.08 0.01 0.00 0.36 0.00 0.00 54.97 55.46 1jwm s GLU 28 Cb -0.21 -3.62 0.01 0.00 0.26 0.00 0.00 34.13 30.57 1jwm s GLU 28 CO -0.03 -0.20 -0.05 -0.98 -0.54 0.00 0.00 175.26 173.46 1jwm s ARG 29 N 1.83 0.64 -0.12 4.30 1.70 -0.09 0.36 118.95 127.57 1jwm s ARG 29 Ca 0.16 -0.15 -0.05 0.00 -0.47 0.00 0.00 55.73 55.22 1jwm s ARG 29 Cb -0.15 -0.65 -0.04 0.00 -0.57 0.00 0.00 34.95 33.54 1jwm s ARG 29 CO 0.09 0.02 0.05 0.00 -1.08 0.00 0.00 175.30 174.38 1jwm s ILE 31 N -0.51 0.56 0.00 0.00 1.01 -0.58 -0.84 121.20 120.84 1jwm s ILE 31 Ca 0.10 -0.06 0.00 0.00 0.00 0.00 0.00 60.65 60.69 1jwm s ILE 31 Cb -0.12 -0.64 0.00 0.00 0.01 0.00 0.00 42.46 41.72 1jwm s ILE 31 CO 0.02 0.26 0.03 0.00 0.00 0.00 0.00 174.94 175.26 1jwm n TYR 32 N 4.62 0.00 -0.02 3.97 9.36 0.82 -0.90 117.16 135.02 1jwm n TYR 32 Ca -0.16 0.00 -0.02 0.00 3.32 0.00 0.00 57.90 61.05 1jwm n TYR 32 Cb 0.50 -0.01 -0.01 0.00 -0.63 0.00 0.00 39.34 39.20 1jwm n TYR 32 CO 0.00 0.00 0.00 0.09 0.22 0.00 0.00 176.86 177.17 1jwm n ASN 33 N -0.53 0.38 -0.48 2.98 3.02 -1.26 -3.21 115.26 116.17 1jwm n ASN 33 Ca 0.00 0.06 0.02 0.00 -0.03 0.00 0.00 54.58 54.63 1jwm n ASN 33 Cb 0.00 -0.51 0.03 0.00 -0.61 0.00 0.00 39.78 38.68 1jwm n ASN 33 CO 0.00 0.00 0.00 1.67 -2.62 0.00 0.00 177.26 176.31 1jwm n GLN 34 N -2.88 0.24 -5.00 3.52 7.27 -1.26 -4.85 117.38 114.40 1jwm n GLN 34 Ca -0.03 -1.35 -0.29 0.00 0.07 0.00 0.00 57.00 55.40 1jwm n GLN 34 Cb 0.10 -0.66 -0.17 0.00 2.41 0.00 0.00 30.24 31.92 1jwm n GLN 34 CO 0.00 0.00 0.00 -1.21 0.07 0.00 0.00 177.06 175.92 1jwm s GLU 35 N -0.53 2.51 -0.17 3.69 2.02 -1.26 -5.10 118.70 119.87 1jwm s GLU 35 Ca 0.08 -0.72 -0.29 0.00 0.02 0.00 0.00 54.97 54.06 1jwm s GLU 35 Cb 0.07 -1.97 -0.00 0.00 0.10 0.00 0.00 34.13 32.33 1jwm s GLU 35 CO -0.00 0.15 1.01 -2.00 0.02 0.00 0.00 175.26 174.44 1jwm s GLU 36 N 0.38 4.33 -0.23 1.61 2.12 -1.26 -0.13 118.70 125.52 1jwm s GLU 36 Ca -0.15 1.34 -0.10 0.00 0.36 0.00 0.00 54.97 56.42 1jwm s GLU 36 Cb -0.17 -3.59 -0.17 0.00 0.26 0.00 0.00 34.13 30.46 1jwm s GLU 36 CO 0.07 -0.47 -0.09 -1.13 -0.54 0.00 0.00 175.26 173.10 1jwm n SER 37 N 5.65 1.97 -4.23 -1.70 3.41 -0.02 -4.27 113.62 114.44 1jwm n SER 37 Ca 0.10 0.20 -0.13 0.00 -0.26 0.00 0.00 58.87 58.78 1jwm n SER 37 Cb 0.47 -0.74 -0.10 0.00 -0.26 0.00 0.00 64.21 63.58 1jwm n SER 37 CO 0.00 0.00 0.00 -0.69 -0.16 0.00 0.00 175.04 174.19 1jwm s VAL 38 N -2.49 0.81 0.19 -3.33 1.01 -1.23 0.11 120.40 115.47 1jwm s VAL 38 Ca -0.33 -1.99 -0.24 0.00 0.00 0.00 0.00 61.98 59.43 1jwm s VAL 38 Cb 0.10 -1.94 0.05 0.00 0.00 0.00 0.00 36.38 34.59 1jwm s VAL 38 CO 0.59 -0.65 0.81 0.00 0.00 0.00 0.00 175.10 175.85 1jwm s ARG 39 N -3.85 1.41 -0.07 2.72 1.70 -0.79 -1.21 118.95 118.86 1jwm s ARG 39 Ca 0.19 -0.74 -0.03 0.00 -0.47 0.00 0.00 55.73 54.69 1jwm s ARG 39 Cb 0.05 0.51 0.04 0.00 -0.57 0.00 0.00 34.95 34.98 1jwm s ARG 39 CO 0.01 -0.64 0.06 0.12 -1.08 0.00 0.00 175.30 173.77 1jwm s PHE 40 N -3.58 0.17 -0.33 5.89 2.19 0.16 -0.83 117.98 121.64 1jwm s PHE 40 Ca 0.10 0.07 -0.09 0.00 0.33 0.00 0.00 56.93 57.34 1jwm s PHE 40 Cb -0.03 -0.57 0.02 0.00 -1.31 0.00 0.00 43.02 41.13 1jwm s PHE 40 CO 0.01 -0.28 0.15 0.34 1.83 0.00 0.00 175.22 177.27 1jwm s ASP 41 N 2.14 5.47 0.57 6.13 -1.08 -1.26 -0.27 116.67 128.37 1jwm s ASP 41 Ca 0.04 -0.83 0.29 0.00 -0.52 0.00 0.00 52.55 51.53 1jwm s ASP 41 Cb -0.13 -1.96 1.47 0.00 -1.46 0.00 0.00 42.92 40.84 1jwm s ASP 41 CO -0.05 -0.28 1.91 0.77 0.52 0.00 0.00 175.17 178.04 1jwm h SER 42 N 8.33 0.00 1.12 -0.34 4.64 -1.43 0.92 113.55 126.79 1jwm h SER 42 Ca -0.28 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.04 1jwm h SER 42 Cb 1.12 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.21 1jwm h SER 42 CO 0.63 0.00 0.00 0.44 -0.87 0.00 0.00 176.83 177.03 1jwm h ASP 43 N 0.00 0.00 0.10 4.97 5.19 -1.93 -3.05 116.42 121.71 1jwm h ASP 43 Ca 0.28 0.00 -0.29 0.00 -0.62 0.00 0.00 57.03 56.40 1jwm h ASP 43 Cb 1.30 0.00 -0.05 0.00 0.18 0.00 0.00 39.33 40.76 1jwm h ASP 43 CO -0.00 0.00 -2.18 0.52 -3.12 0.00 0.00 179.24 174.46 1jwm n VAL 44 N -2.87 1.17 -0.27 -1.35 0.31 0.31 -5.02 118.33 110.61 1jwm n VAL 44 Ca 0.02 -0.78 0.00 0.00 -0.01 0.00 0.00 64.34 63.57 1jwm n VAL 44 Cb 0.33 -0.46 0.00 0.00 -0.91 0.00 0.00 33.84 32.79 1jwm n VAL 44 CO 0.00 0.00 0.00 0.61 -1.32 0.00 0.00 176.83 176.12 1jwm n GLY 45 N 1.62 1.30 3.73 2.92 0.00 -0.55 -5.01 105.19 109.20 1jwm n GLY 45 Ca -0.25 0.00 -0.08 0.00 0.00 0.00 0.00 46.02 45.69 1jwm n GLY 45 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 1jwm s GLU 46 N -0.42 1.65 0.44 1.61 -1.05 -1.26 -4.95 118.70 114.72 1jwm s GLU 46 Ca 0.00 -0.87 -0.23 0.00 -0.15 0.00 0.00 54.97 53.72 1jwm s GLU 46 Cb 0.00 0.60 -0.08 0.00 -0.44 0.00 0.00 34.13 34.21 1jwm s GLU 46 CO 0.00 -0.74 1.16 0.71 0.95 0.00 0.00 175.26 177.34 1jwm s TYR 47 N -3.88 2.93 -0.03 4.83 2.02 -1.26 -4.16 117.35 117.80 1jwm s TYR 47 Ca 0.09 1.54 0.01 0.00 -0.37 0.00 0.00 57.07 58.34 1jwm s TYR 47 Cb -0.04 -3.37 0.02 0.00 -0.40 0.00 0.00 41.96 38.16 1jwm s TYR 47 CO 0.02 -1.43 -0.04 1.03 -1.57 0.00 0.00 175.55 173.55 1jwm s ARG 48 N -2.61 0.67 0.23 -0.62 1.81 -0.01 -4.89 118.95 113.53 1jwm s ARG 48 Ca 0.62 -0.12 -0.30 0.00 -1.72 0.00 0.00 55.73 54.22 1jwm s ARG 48 Cb -0.29 -0.69 -0.09 0.00 -0.45 0.00 0.00 34.95 33.44 1jwm s ARG 48 CO 0.35 -0.02 1.05 0.00 -0.68 0.00 0.00 175.30 176.00 1jwm s ALA 49 N 0.62 3.37 -0.13 2.13 0.00 -1.26 -1.88 121.76 124.61 1jwm s ALA 49 Ca -0.08 0.78 0.20 0.00 0.00 0.00 0.00 51.96 52.86 1jwm s ALA 49 Cb -0.11 -3.30 -0.18 0.00 0.00 0.00 0.00 23.12 19.53 1jwm s ALA 49 CO -0.00 -0.07 0.67 0.28 0.00 0.00 0.00 175.76 176.64 1jwm n VAL 50 N 1.74 0.66 -3.89 0.00 0.31 0.31 -4.95 118.33 112.51 1jwm n VAL 50 Ca 0.00 -0.61 -0.09 0.00 -0.01 0.00 0.00 64.34 63.63 1jwm n VAL 50 Cb 0.46 -0.34 -0.07 0.00 -0.91 0.00 0.00 33.84 32.97 1jwm n VAL 50 CO 0.00 0.00 0.00 0.42 -1.32 0.00 0.00 176.83 175.93 1jwm s THR 51 N -3.19 0.13 0.50 2.52 -4.23 -1.08 -4.97 115.64 105.32 1jwm s THR 51 Ca -0.05 -1.26 0.21 0.00 -1.18 0.00 0.00 61.69 59.41 1jwm s THR 51 Cb 0.10 -1.48 0.36 0.00 1.34 0.00 0.00 72.50 72.83 1jwm s THR 51 CO 0.84 -0.57 2.01 -0.33 -0.54 0.00 0.00 174.62 176.03 1jwm h GLU 52 N 2.71 0.11 -0.25 3.99 4.39 -1.92 0.50 114.58 124.11 1jwm h GLU 52 Ca -0.34 -0.01 0.06 0.00 0.34 0.00 0.00 59.36 59.42 1jwm h GLU 52 Cb 1.20 -0.03 -0.01 0.00 -0.10 0.00 0.00 28.75 29.82 1jwm h GLU 52 CO 0.55 0.07 0.17 -0.07 -1.16 0.00 0.00 179.01 178.58 1jwm h LEU 53 N 0.12 0.03 -1.53 1.33 3.38 -1.96 -1.78 115.31 114.89 1jwm h LEU 53 Ca 0.22 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.19 1jwm h LEU 53 Cb 0.74 -0.01 0.00 0.00 0.09 0.00 0.00 40.66 41.48 1jwm h LEU 53 CO -0.03 0.02 0.00 0.61 0.09 0.00 0.00 178.44 179.14 1jwm n GLY 54 N -1.58 0.60 0.31 0.83 0.00 0.16 -4.47 105.19 101.04 1jwm n GLY 54 Ca 0.03 -0.59 -0.00 0.00 0.00 0.00 0.00 46.02 45.46 1jwm n GLY 54 CO 0.00 0.00 0.00 -0.09 0.00 0.00 0.00 173.32 173.23 1jwm h ARG 55 N 3.70 0.90 -0.98 1.61 2.43 -1.27 -2.73 114.38 118.05 1jwm h ARG 55 Ca 0.00 -0.05 0.03 0.00 -0.81 0.00 0.00 59.98 59.15 1jwm h ARG 55 Cb 0.79 -0.20 -0.06 0.00 -0.42 0.00 0.00 29.97 30.08 1jwm h ARG 55 CO 0.00 0.60 0.64 -1.35 -1.51 0.00 0.00 179.97 178.35 1jwm h PRO 56 N 0.93 1.22 -0.08 0.20 0.11 -1.78 -2.41 132.00 130.18 1jwm h PRO 56 Ca 0.35 -0.07 -0.13 0.00 0.11 0.00 0.00 66.00 66.26 1jwm h PRO 56 Cb 0.14 -0.27 0.01 0.00 0.11 0.00 0.00 31.00 30.98 1jwm h PRO 56 CO -0.16 0.80 -0.44 -0.44 -0.21 0.00 0.00 178.00 177.55 1jwm h ASP 57 N 1.25 0.53 -0.79 -2.05 3.32 -1.82 -0.63 116.42 116.24 1jwm h ASP 57 Ca 0.38 -0.65 0.07 0.00 0.02 0.00 0.00 57.03 56.85 1jwm h ASP 57 Cb -0.02 -0.16 -0.06 0.00 0.22 0.00 0.00 39.33 39.31 1jwm h ASP 57 CO -0.11 1.10 0.47 0.00 -1.72 0.00 0.00 179.24 178.98 1jwm h ALA 58 N 0.44 1.09 -0.19 3.45 0.00 -1.40 0.29 119.26 122.95 1jwm h ALA 58 Ca -0.03 0.01 -0.12 0.00 0.00 0.00 0.00 54.91 54.77 1jwm h ALA 58 Cb 1.09 -0.18 0.00 0.00 0.00 0.00 0.00 17.79 18.70 1jwm h ALA 58 CO 0.09 0.17 -0.34 0.93 0.00 0.00 0.00 179.25 180.10 1jwm h GLU 59 N 0.85 0.57 0.56 0.00 5.08 -1.44 -2.52 114.58 117.68 1jwm h GLU 59 Ca 0.36 -0.36 -0.03 0.00 -1.00 0.00 0.00 59.36 58.33 1jwm h GLU 59 Cb 0.21 0.04 0.01 0.00 0.50 0.00 0.00 28.75 29.51 1jwm h GLU 59 CO -0.19 0.97 -0.27 -0.92 -1.00 0.00 0.00 179.01 177.60 1jwm h TYR 60 N 0.24 -0.70 -0.91 4.33 3.20 -0.52 -3.03 116.97 119.59 1jwm h TYR 60 Ca 0.01 -0.02 -0.01 0.00 3.14 0.00 0.00 58.73 61.86 1jwm h TYR 60 Cb 0.93 0.23 -0.04 0.00 1.54 0.00 0.00 36.73 39.39 1jwm h TYR 60 CO 0.09 -0.37 0.55 -1.49 -1.64 0.00 0.00 178.16 175.29 1jwm h TRP 61 N -0.95 1.20 0.00 -3.82 6.55 -0.55 -1.30 115.95 117.08 1jwm h TRP 61 Ca -0.08 -0.00 0.00 0.00 0.95 0.00 0.00 58.89 59.76 1jwm h TRP 61 Cb 0.64 -0.39 0.00 0.00 -0.86 0.00 0.00 29.16 28.54 1jwm h TRP 61 CO -0.00 0.80 0.00 -0.91 -1.05 0.00 0.00 178.44 177.27 1jwm h ASN 62 N 1.25 0.00 0.45 -3.49 2.35 -1.46 0.87 115.58 115.55 1jwm h ASN 62 Ca 0.33 0.00 0.00 0.00 -0.55 0.00 0.00 56.30 56.08 1jwm h ASN 62 Cb -0.05 0.00 0.00 0.00 0.05 0.00 0.00 38.32 38.32 1jwm h ASN 62 CO -0.06 0.00 -0.15 -1.54 -1.65 0.00 0.00 177.43 174.03 1jwm n SER 63 N -2.47 0.44 -4.17 5.81 3.41 -0.49 -4.55 113.62 111.59 1jwm n SER 63 Ca -0.01 -0.41 -0.39 0.00 -0.26 0.00 0.00 58.87 57.79 1jwm n SER 63 Cb 0.06 -0.08 -0.08 0.00 -0.26 0.00 0.00 64.21 63.85 1jwm n SER 63 CO 0.00 0.00 0.00 -1.10 -0.16 0.00 0.00 175.04 173.78 1jwm s GLN 64 N -2.60 2.63 0.26 4.33 -0.21 0.30 -4.96 119.66 119.40 1jwm s GLN 64 Ca 0.25 -2.19 -0.04 0.00 0.02 0.00 0.00 55.36 53.40 1jwm s GLN 64 Cb 0.20 -3.88 0.34 0.00 1.00 0.00 0.00 33.01 30.66 1jwm s GLN 64 CO 0.51 -1.19 1.91 0.87 -2.12 0.00 0.00 175.29 175.28 1jwm h LYS 65 N 7.72 1.23 -0.35 2.91 6.56 -1.82 -2.05 116.57 130.78 1jwm h LYS 65 Ca -0.07 -0.07 0.07 0.00 -1.06 0.00 0.00 60.65 59.52 1jwm h LYS 65 Cb 1.02 -0.28 -0.07 0.00 -0.57 0.00 0.00 32.23 32.33 1jwm h LYS 65 CO 0.76 0.81 -0.11 -0.44 -2.06 0.00 0.00 179.45 178.42 1jwm h ASP 66 N 1.27 -0.40 0.40 0.86 3.32 -1.95 0.31 116.42 120.22 1jwm h ASP 66 Ca 0.39 0.11 -0.01 0.00 0.02 0.00 0.00 57.03 57.55 1jwm h ASP 66 Cb -0.01 0.24 -0.03 0.00 0.22 0.00 0.00 39.33 39.76 1jwm h ASP 66 CO -0.12 -0.14 -0.46 0.25 -1.72 0.00 0.00 179.24 177.05 1jwm h LEU 67 N -0.04 -1.28 -1.46 1.55 5.85 -1.78 -1.38 115.31 116.77 1jwm h LEU 67 Ca 0.17 0.11 0.18 0.00 0.84 0.00 0.00 57.88 59.18 1jwm h LEU 67 Cb 0.30 0.43 -0.07 0.00 0.37 0.00 0.00 40.66 41.69 1jwm h LEU 67 CO -0.38 -0.60 0.58 0.25 -0.34 0.00 0.00 178.44 177.95 1jwm h LEU 68 N -0.89 0.47 -0.39 2.25 5.85 -0.82 0.13 115.31 121.90 1jwm h LEU 68 Ca -0.04 0.04 -0.09 0.00 0.84 0.00 0.00 57.88 58.63 1jwm h LEU 68 Cb 0.80 -0.05 -0.01 0.00 0.37 0.00 0.00 40.66 41.77 1jwm h LEU 68 CO -0.10 0.21 -0.10 -0.08 -0.34 0.00 0.00 178.44 178.02 1jwm h GLU 69 N 0.48 0.77 -0.54 1.25 4.81 0.14 -1.04 114.58 120.45 1jwm h GLU 69 Ca 0.45 -0.30 -0.07 0.00 -0.13 0.00 0.00 59.36 59.32 1jwm h GLU 69 Cb 1.01 -0.04 -0.02 0.00 0.63 0.00 0.00 28.75 30.33 1jwm h GLU 69 CO -0.18 0.91 0.08 0.37 -0.73 0.00 0.00 179.01 179.45 1jwm h GLN 70 N 0.58 0.90 0.01 1.92 -0.00 0.24 -2.62 115.11 116.14 1jwm h GLN 70 Ca 0.10 -0.25 -0.00 0.00 -0.00 0.00 0.00 58.65 58.50 1jwm h GLN 70 Cb 0.63 -0.10 0.00 0.00 0.00 0.00 0.00 27.48 28.01 1jwm h GLN 70 CO 0.04 0.88 -0.00 0.00 0.00 0.00 0.00 178.83 179.75 1jwm h ARG 71 N 0.79 -0.01 -0.54 1.69 -0.00 -0.76 -2.37 114.38 113.17 1jwm h ARG 71 Ca 0.16 0.00 0.14 0.00 -0.50 0.00 0.00 59.98 59.78 1jwm h ARG 71 Cb 0.43 0.00 -0.03 0.00 0.00 0.00 0.00 29.97 30.37 1jwm h ARG 71 CO 0.01 0.18 0.38 0.00 0.00 0.00 0.00 179.97 180.54 1jwm h ARG 72 N -0.20 0.11 -0.01 0.04 3.08 -1.10 0.88 114.38 117.18 1jwm h ARG 72 Ca -0.00 -0.01 0.00 0.00 0.07 0.00 0.00 59.98 60.04 1jwm h ARG 72 Cb 0.20 -0.03 0.00 0.00 0.08 0.00 0.00 29.97 30.22 1jwm h ARG 72 CO 0.00 0.08 -0.19 0.00 -1.07 0.00 0.00 179.97 178.79 1jwm n ALA 73 N -2.60 2.95 0.26 0.04 0.00 -1.00 -4.00 120.51 116.16 1jwm n ALA 73 Ca 0.10 -0.39 0.12 0.00 0.00 0.00 0.00 53.44 53.27 1jwm n ALA 73 Cb 0.53 -1.17 0.70 0.00 0.00 0.00 0.00 19.45 19.50 1jwm n ALA 73 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1jwm h ALA 74 N 3.78 1.27 -0.20 0.00 0.00 -0.29 -0.27 119.26 123.55 1jwm h ALA 74 Ca 0.00 -0.12 0.06 0.00 0.00 0.00 0.00 54.91 54.85 1jwm h ALA 74 Cb 0.48 -0.02 -0.01 0.00 0.00 0.00 0.00 17.79 18.24 1jwm h ALA 74 CO 0.00 0.16 0.17 -0.39 0.00 0.00 0.00 179.25 179.19 1jwm h VAL 75 N 0.00 0.70 0.00 0.00 -1.51 -1.72 0.84 116.25 114.56 1jwm h VAL 75 Ca -0.00 0.00 0.00 0.00 -1.23 0.00 0.00 66.70 65.47 1jwm h VAL 75 Cb 0.37 0.88 0.00 0.00 -2.13 0.00 0.00 31.29 30.41 1jwm h VAL 75 CO 0.02 0.00 -0.63 0.47 -1.23 0.00 0.00 177.57 176.20 1jwm n ASP 76 N -4.17 1.31 0.12 4.19 8.00 -0.26 -1.95 116.55 123.79 1jwm n ASP 76 Ca 0.02 0.27 0.10 0.00 0.71 0.00 0.00 54.79 55.89 1jwm n ASP 76 Cb 0.30 -0.68 0.60 0.00 -0.02 0.00 0.00 41.12 41.32 1jwm n ASP 76 CO 0.00 0.00 0.00 0.71 -0.39 0.00 0.00 177.20 177.52 1jwm h THR 77 N -0.68 0.95 0.00 -3.53 1.35 -1.21 -2.68 112.91 107.11 1jwm h THR 77 Ca 0.00 -0.05 0.00 0.00 -0.55 0.00 0.00 66.41 65.81 1jwm h THR 77 Cb 0.63 0.80 0.00 0.00 -1.73 0.00 0.00 68.15 67.85 1jwm h THR 77 CO 0.00 0.03 0.00 0.00 -0.25 0.00 0.00 175.52 175.30 1jwm n TYR 78 N -4.49 0.00 0.25 4.73 9.36 0.02 -4.35 117.16 122.68 1jwm n TYR 78 Ca 0.02 0.00 -0.18 0.00 3.32 0.00 0.00 57.90 61.06 1jwm n TYR 78 Cb 0.23 0.00 -0.10 0.00 -0.63 0.00 0.00 39.34 38.84 1jwm n TYR 78 CO 0.00 0.00 0.00 0.00 0.22 0.00 0.00 176.86 177.08 1jwm h ARG 80 N -0.96 0.81 0.30 0.00 3.08 -1.40 -1.54 114.38 114.67 1jwm h ARG 80 Ca -0.05 -0.12 0.00 0.00 0.07 0.00 0.00 59.98 59.88 1jwm h ARG 80 Cb 0.86 -0.14 -0.03 0.00 0.08 0.00 0.00 29.97 30.74 1jwm h ARG 80 CO -0.12 0.66 -0.37 1.25 -1.07 0.00 0.00 179.97 180.32 1jwm h HIS 81 N 0.76 -1.00 -0.49 3.04 2.76 -1.32 -1.98 115.15 116.91 1jwm h HIS 81 Ca 0.19 0.01 0.02 0.00 -2.20 0.00 0.00 60.37 58.39 1jwm h HIS 81 Cb 0.12 0.40 -0.03 0.00 1.55 0.00 0.00 27.41 29.45 1jwm h HIS 81 CO -0.00 -0.50 0.32 -0.91 -1.30 0.00 0.00 177.93 175.54 1jwm h ASN 82 N -0.72 0.53 -0.23 3.26 2.35 -0.88 -1.13 115.58 118.76 1jwm h ASN 82 Ca -0.01 -0.01 0.02 0.00 -0.55 0.00 0.00 56.30 55.75 1jwm h ASN 82 Cb 0.67 -0.13 -0.03 0.00 0.05 0.00 0.00 38.32 38.88 1jwm h ASN 82 CO -0.11 0.38 0.07 0.22 -1.65 0.00 0.00 177.43 176.34 1jwm h TYR 83 N 0.62 0.13 0.00 1.19 5.03 -0.73 -2.12 116.97 121.08 1jwm h TYR 83 Ca 0.19 0.01 -0.10 0.00 2.58 0.00 0.00 58.73 61.40 1jwm h TYR 83 Cb -0.01 -0.02 -0.01 0.00 1.55 0.00 0.00 36.73 38.24 1jwm h TYR 83 CO -0.00 0.06 -0.50 0.78 -1.32 0.00 0.00 178.16 177.18 1jwm h GLY 84 N 0.17 0.00 0.56 1.82 0.00 -0.88 -1.78 103.07 102.97 1jwm h GLY 84 Ca 0.10 0.00 0.09 0.00 0.00 0.00 0.00 47.33 47.52 1jwm h GLY 84 CO -0.11 0.00 0.46 -2.08 0.00 0.00 0.00 176.54 174.81 1jwm h VAL 85 N 0.00 0.93 0.00 4.60 2.07 -0.53 -3.10 116.25 120.22 1jwm h VAL 85 Ca -0.00 -0.27 -0.01 0.00 0.82 0.00 0.00 66.70 67.24 1jwm h VAL 85 Cb 0.91 0.07 -0.02 0.00 -1.52 0.00 0.00 31.29 30.73 1jwm h VAL 85 CO 0.06 0.14 -0.35 0.61 0.02 0.00 0.00 177.57 178.06 1jwm n GLY 86 N -1.32 4.75 0.31 2.17 0.00 -1.13 -4.76 105.19 105.20 1jwm n GLY 86 Ca 0.13 -1.19 0.07 0.00 0.00 0.00 0.00 46.02 45.03 1jwm n GLY 86 CO 0.00 0.00 0.00 -2.09 0.00 0.00 0.00 173.32 171.23 1jwm h GLU 87 N 0.62 0.33 -0.47 1.61 4.81 -1.24 -2.21 114.58 118.02 1jwm h GLU 87 Ca -0.01 -0.02 -0.13 0.00 -0.13 0.00 0.00 59.36 59.07 1jwm h GLU 87 Cb 1.05 -0.07 -0.01 0.00 0.63 0.00 0.00 28.75 30.35 1jwm h GLU 87 CO 0.00 0.22 -0.22 0.66 -0.73 0.00 0.00 179.01 178.94 1jwm h SER 88 N 0.33 1.01 -0.48 1.04 4.64 -1.86 -1.24 113.55 117.00 1jwm h SER 88 Ca 0.13 -0.40 0.00 0.00 -0.47 0.00 0.00 61.79 61.05 1jwm h SER 88 Cb 0.11 -0.28 0.00 0.00 -0.31 0.00 0.00 62.40 61.92 1jwm h SER 88 CO -0.03 1.19 0.00 2.22 -0.87 0.00 0.00 176.83 179.34 1jwm n PHE 89 N -4.12 0.63 0.02 4.77 -1.74 -1.13 -3.62 117.46 112.27 1jwm n PHE 89 Ca -0.00 -0.36 0.00 0.00 -0.56 0.00 0.00 57.45 56.52 1jwm n PHE 89 Cb 0.46 -0.01 0.00 0.00 1.52 0.00 0.00 39.48 41.46 1jwm n PHE 89 CO 0.00 0.00 0.00 0.25 -0.56 0.00 0.00 176.76 176.45 1jwm n THR 90 N 1.32 0.26 -0.08 1.97 -2.24 -0.85 -4.40 114.28 110.27 1jwm n THR 90 Ca 0.19 0.09 -0.10 0.00 -2.27 0.00 0.00 64.05 61.96 1jwm n THR 90 Cb 0.56 -0.86 -0.03 0.00 -2.10 0.00 0.00 70.33 67.90 1jwm n THR 90 CO 0.00 0.00 0.00 0.58 -0.57 0.00 0.00 175.07 175.08 1jwm h VAL 91 N 0.00 1.14 0.00 2.28 2.07 -1.65 -3.13 116.25 116.95 1jwm h VAL 91 Ca 0.00 -0.38 0.00 0.00 0.82 0.00 0.00 66.70 67.14 1jwm h VAL 91 Cb 0.00 0.90 0.00 0.00 -1.52 0.00 0.00 31.29 30.67 1jwm h VAL 91 CO 0.00 0.14 -0.38 0.00 0.02 0.00 0.00 177.57 177.35 1jwm n GLN 92 N -4.82 0.21 -1.63 1.57 6.02 -0.49 -4.93 117.38 113.31 1jwm n GLN 92 Ca -0.02 0.10 -0.45 0.00 -0.01 0.00 0.00 57.00 56.62 1jwm n GLN 92 Cb 0.09 -1.67 -0.02 0.00 1.02 0.00 0.00 30.24 29.66 1jwm n GLN 92 CO 0.00 0.00 0.00 -2.13 -1.01 0.00 0.00 177.06 173.92 1jwm n ARG 93 N -1.99 1.62 -3.75 -1.09 0.63 -1.19 -4.98 116.66 105.91 1jwm n ARG 93 Ca 0.05 0.57 -0.12 0.00 -0.92 0.00 0.00 57.85 57.42 1jwm n ARG 93 Cb 0.41 -2.05 -0.12 0.00 0.45 0.00 0.00 32.46 31.15 1jwm n ARG 93 CO 0.00 0.00 0.00 1.03 -2.51 0.00 0.00 177.63 176.15 1jwm s ARG 94 N -1.27 0.26 -0.04 -0.14 0.52 -1.26 -4.19 118.95 112.84 1jwm s ARG 94 Ca 0.61 0.48 -0.01 0.00 -0.52 0.00 0.00 55.73 56.29 1jwm s ARG 94 Cb -0.68 0.00 0.03 0.00 0.52 0.00 0.00 34.95 34.82 1jwm s ARG 94 CO 0.58 -0.11 0.04 0.08 0.02 0.00 0.00 175.30 175.91 1jwm s VAL 95 N 0.78 -0.02 0.26 3.52 1.01 0.85 -4.96 120.40 121.84 1jwm s VAL 95 Ca -0.05 0.34 -0.30 0.00 0.00 0.00 0.00 61.98 61.97 1jwm s VAL 95 Cb -0.06 -0.20 -0.10 0.00 0.00 0.00 0.00 36.38 36.02 1jwm s VAL 95 CO -0.05 0.17 1.37 -0.70 0.00 0.00 0.00 175.10 175.90 1jwm s GLU 96 N 1.90 4.32 0.46 2.72 2.12 -1.26 -2.02 118.70 126.93 1jwm s GLU 96 Ca 0.02 2.22 -0.22 0.00 0.36 0.00 0.00 54.97 57.35 1jwm s GLU 96 Cb -0.12 -3.12 -0.08 0.00 0.26 0.00 0.00 34.13 31.07 1jwm s GLU 96 CO -0.03 -0.31 1.08 -1.25 -0.54 0.00 0.00 175.26 174.20 1jwm s PRO 97 N -0.71 3.86 -0.49 4.30 0.04 -1.26 -4.54 135.00 136.19 1jwm s PRO 97 Ca 0.56 1.53 -0.19 0.00 0.04 0.00 0.00 61.00 62.94 1jwm s PRO 97 Cb -0.40 -2.29 0.05 0.00 0.04 0.00 0.00 34.50 31.90 1jwm s PRO 97 CO 0.45 -0.41 0.59 0.21 0.04 0.00 0.00 177.00 177.87 1jwm s LYS 98 N -2.88 3.12 -0.14 4.56 2.20 0.01 -4.90 119.74 121.71 1jwm s LYS 98 Ca 0.64 -0.88 -0.06 0.00 -0.36 0.00 0.00 55.97 55.31 1jwm s LYS 98 Cb -0.22 -4.08 -0.04 0.00 -1.51 0.00 0.00 37.83 31.99 1jwm s LYS 98 CO 0.26 -1.15 0.08 0.08 -0.36 0.00 0.00 175.35 174.26 1jwm s VAL 99 N 2.51 4.99 -0.05 4.02 1.01 -1.26 -2.02 120.40 129.61 1jwm s VAL 99 Ca 0.14 0.02 -0.12 0.00 0.00 0.00 0.00 61.98 62.03 1jwm s VAL 99 Cb -0.19 -3.19 0.02 0.00 0.00 0.00 0.00 36.38 33.02 1jwm s VAL 99 CO 0.12 0.55 0.27 0.28 0.00 0.00 0.00 175.10 176.32 1jwm s THR 100 N -0.42 0.04 -0.07 3.92 -1.32 -0.80 -5.02 115.64 111.97 1jwm s THR 100 Ca 0.10 -0.34 0.04 0.00 -1.21 0.00 0.00 61.69 60.27 1jwm s THR 100 Cb -0.12 -0.50 0.00 0.00 -1.51 0.00 0.00 72.50 70.37 1jwm s THR 100 CO 0.02 -0.19 -0.19 -0.69 -2.21 0.00 0.00 174.62 171.36 1jwm s VAL 101 N -0.80 1.64 0.07 5.08 1.01 -1.26 -0.94 120.40 125.21 1jwm s VAL 101 Ca -0.09 -0.79 -0.25 0.00 0.00 0.00 0.00 61.98 60.84 1jwm s VAL 101 Cb -0.05 -1.43 0.07 0.00 0.00 0.00 0.00 36.38 34.97 1jwm s VAL 101 CO 0.02 0.47 0.61 -0.72 0.00 0.00 0.00 175.10 175.48 1jwm s TYR 102 N 0.34 -0.56 0.27 5.22 1.13 -0.71 -4.99 117.35 118.06 1jwm s TYR 102 Ca -0.13 0.62 -0.29 0.00 -1.41 0.00 0.00 57.07 55.85 1jwm s TYR 102 Cb -0.16 0.47 -0.09 0.00 -1.10 0.00 0.00 41.96 41.08 1jwm s TYR 102 CO 0.06 -0.73 1.16 -1.25 -2.51 0.00 0.00 175.55 172.27 1jwm s PRO 103 N -2.67 4.56 0.89 -3.49 0.04 -1.26 -0.31 135.00 132.76 1jwm s PRO 103 Ca -0.04 1.90 -0.11 0.00 0.04 0.00 0.00 61.00 62.79 1jwm s PRO 103 Cb -0.01 -3.17 0.13 0.00 0.04 0.00 0.00 34.50 31.49 1jwm s PRO 103 CO -0.03 0.09 1.10 -1.54 0.04 0.00 0.00 177.00 176.65 1jwm s SER 104 N -0.64 3.43 -0.45 6.66 1.04 0.80 -4.85 113.70 119.69 1jwm s SER 104 Ca 0.47 1.72 -0.02 0.00 0.48 0.00 0.00 55.95 58.59 1jwm s SER 104 Cb -0.34 -2.36 0.19 0.00 0.10 0.00 0.00 66.02 63.62 1jwm s SER 104 CO 0.43 -2.70 2.33 0.29 0.98 0.00 0.00 173.24 174.57 1jwm n LYS 105 N -3.94 2.22 0.00 4.02 4.01 -1.26 -4.66 118.16 118.55 1jwm n LYS 105 Ca 0.08 -2.24 0.00 0.00 -0.51 0.00 0.00 58.31 55.64 1jwm n LYS 105 Cb 0.54 -1.96 0.00 0.00 -0.51 0.00 0.00 35.03 33.10 1jwm n LYS 105 CO 0.00 0.00 0.00 2.41 -1.11 0.00 0.00 177.40 178.70 1jwm n THR 106 N 0.34 0.00 -4.56 -0.18 -1.04 -1.26 -5.23 114.28 102.35 1jwm n THR 106 Ca 0.44 0.00 0.00 0.00 -2.04 0.00 0.00 64.05 62.45 1jwm n THR 106 Cb 0.55 0.00 0.00 0.00 -1.82 0.00 0.00 70.33 69.06 1jwm n THR 106 CO 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 175.07 174.43 1jwm n GLN 107 N 0.00 0.00 0.00 -2.82 3.00 -1.26 -5.00 117.38 111.29 1jwm n GLN 107 Ca 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 57.00 56.99 1jwm n GLN 107 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30.24 30.24 1jwm n GLN 107 CO 0.00 0.00 0.00 1.58 0.00 0.00 0.00 177.06 178.64 1jwm n HIS 111 N 0.00 0.00 -4.32 1.08 -0.00 -1.26 -5.06 115.22 105.66 1jwm n HIS 111 Ca 0.00 0.00 -0.25 0.00 -0.00 0.00 0.00 57.72 57.47 1jwm n HIS 111 Cb 0.00 0.00 -0.09 0.00 -0.00 0.00 0.00 29.99 29.90 1jwm n HIS 111 CO 0.00 0.00 0.00 -1.01 -0.00 0.00 0.00 176.34 175.33 1jwm s HIS 112 N 0.00 2.60 -0.19 1.57 4.02 -1.26 -4.79 115.29 117.24 1jwm s HIS 112 Ca 0.00 -0.24 0.01 0.00 1.02 0.00 0.00 55.06 55.85 1jwm s HIS 112 Cb 0.00 -1.21 0.02 0.00 -1.02 0.00 0.00 32.58 30.38 1jwm s HIS 112 CO 0.00 0.58 -0.19 1.21 1.02 0.00 0.00 174.74 177.36 1jwm s ASN 113 N -3.24 3.24 -0.62 1.40 3.04 -0.10 -4.98 114.94 113.69 1jwm s ASN 113 Ca 0.28 -0.71 -0.23 0.00 0.04 0.00 0.00 52.86 52.23 1jwm s ASN 113 Cb -0.07 -1.48 0.06 0.00 -1.54 0.00 0.00 41.25 38.22 1jwm s ASN 113 CO 0.17 -0.02 0.94 -0.22 -3.04 0.00 0.00 177.10 174.93 1jwm s LEU 114 N 1.28 4.31 0.39 3.21 0.20 -1.26 -2.43 118.68 124.39 1jwm s LEU 114 Ca 0.04 -0.78 -0.23 0.00 0.69 0.00 0.00 54.13 53.84 1jwm s LEU 114 Cb -0.14 -2.55 -0.10 0.00 -0.43 0.00 0.00 46.19 42.97 1jwm s LEU 114 CO -0.12 -1.35 0.96 -0.76 -0.29 0.00 0.00 176.35 174.78 1jwm s LEU 115 N 3.97 4.08 -0.10 -0.68 1.43 -0.33 -0.14 118.68 126.92 1jwm s LEU 115 Ca 0.24 1.77 0.02 0.00 -1.03 0.00 0.00 54.13 55.13 1jwm s LEU 115 Cb -0.16 -4.34 0.01 0.00 0.03 0.00 0.00 46.19 41.74 1jwm s LEU 115 CO 0.13 -0.28 -0.16 -0.69 0.23 0.00 0.00 176.35 175.58 1jwm s VAL 116 N -1.95 1.52 -0.30 -1.59 1.01 0.58 -1.36 120.40 118.32 1jwm s VAL 116 Ca 0.58 -0.67 -0.06 0.00 0.00 0.00 0.00 61.98 61.84 1jwm s VAL 116 Cb -0.13 -1.38 0.02 0.00 0.00 0.00 0.00 36.38 34.89 1jwm s VAL 116 CO 0.18 0.44 0.06 0.00 0.00 0.00 0.00 175.10 175.78 1jwm s SER 118 N 1.44 5.75 -0.29 0.00 0.15 -0.11 -1.36 113.70 119.28 1jwm s SER 118 Ca 0.01 -0.26 -0.01 0.00 0.70 0.00 0.00 55.95 56.39 1jwm s SER 118 Cb -0.18 -2.06 0.05 0.00 -1.71 0.00 0.00 66.02 62.13 1jwm s SER 118 CO 0.01 -0.12 -0.02 -0.69 1.20 0.00 0.00 173.24 173.62 1jwm s VAL 119 N 1.69 2.83 0.23 4.45 1.01 -0.61 -1.91 120.40 128.09 1jwm s VAL 119 Ca 0.06 -1.42 0.05 0.00 0.00 0.00 0.00 61.98 60.67 1jwm s VAL 119 Cb -0.16 -2.62 -0.05 0.00 0.00 0.00 0.00 36.38 33.54 1jwm s VAL 119 CO 0.08 -0.08 -0.04 -0.94 0.00 0.00 0.00 175.10 174.12 1jwm s SER 120 N 1.23 2.14 -1.84 3.32 1.04 -0.86 -0.67 113.70 118.06 1jwm s SER 120 Ca -0.06 -1.16 0.00 0.00 0.48 0.00 0.00 55.95 55.21 1jwm s SER 120 Cb -0.20 -0.05 0.00 0.00 0.10 0.00 0.00 66.02 65.87 1jwm s SER 120 CO -0.02 -0.41 0.00 0.61 0.98 0.00 0.00 173.24 174.40 1jwm n GLY 121 N -0.43 0.18 3.94 7.32 0.00 0.15 -0.81 105.19 115.55 1jwm n GLY 121 Ca -0.06 -0.04 -0.26 0.00 0.00 0.00 0.00 46.02 45.66 1jwm n GLY 121 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 1jwm s PHE 122 N -2.94 3.48 -0.22 1.61 -0.71 -1.04 -4.67 117.98 113.49 1jwm s PHE 122 Ca 0.00 0.18 -0.19 0.00 -1.04 0.00 0.00 56.93 55.88 1jwm s PHE 122 Cb 0.00 -1.72 0.06 0.00 -1.21 0.00 0.00 43.02 40.15 1jwm s PHE 122 CO 0.00 0.45 0.58 -0.47 -1.34 0.00 0.00 175.22 174.43 1jwm s TYR 123 N -1.83 -0.67 1.40 3.49 6.14 -0.86 -0.96 117.35 124.06 1jwm s TYR 123 Ca 0.36 1.58 -0.21 0.00 0.64 0.00 0.00 57.07 59.43 1jwm s TYR 123 Cb -0.11 0.25 0.36 0.00 0.42 0.00 0.00 41.96 42.89 1jwm s TYR 123 CO 0.29 -0.33 0.93 -2.14 0.64 0.00 0.00 175.55 174.95 1jwm s PRO 124 N 0.48 -2.75 0.23 4.97 0.02 -1.26 -0.10 135.00 136.59 1jwm s PRO 124 Ca -0.01 0.27 0.11 0.00 0.02 0.00 0.00 61.00 61.39 1jwm s PRO 124 Cb -0.04 -1.39 0.16 0.00 0.02 0.00 0.00 34.50 33.25 1jwm s PRO 124 CO -0.02 -4.79 1.49 0.78 -0.33 0.00 0.00 177.00 174.13 1jwm h GLY 125 N -3.36 0.00 -4.84 0.52 0.00 -1.98 -3.44 103.07 89.96 1jwm h GLY 125 Ca -0.47 0.00 -0.53 0.00 0.00 0.00 0.00 47.33 46.33 1jwm h GLY 125 CO 0.32 0.00 0.99 -1.35 0.00 0.00 0.00 176.54 176.50 1jwm s SER 126 N -6.68 6.54 0.20 0.19 1.04 -1.26 -4.95 113.70 108.78 1jwm s SER 126 Ca 0.00 2.62 -0.16 0.00 0.48 0.00 0.00 55.95 58.89 1jwm s SER 126 Cb 0.11 -2.57 0.02 0.00 0.10 0.00 0.00 66.02 63.67 1jwm s SER 126 CO 0.77 -0.90 0.50 -0.51 0.98 0.00 0.00 173.24 174.07 1jwm s ILE 127 N 2.14 0.03 -0.07 -1.02 2.07 -1.26 -4.63 121.20 118.46 1jwm s ILE 127 Ca 0.75 -0.96 -0.03 0.00 -1.41 0.00 0.00 60.65 59.00 1jwm s ILE 127 Cb -0.43 -1.73 0.04 0.00 0.13 0.00 0.00 42.46 40.47 1jwm s ILE 127 CO 0.33 -0.12 0.15 -0.70 -1.91 0.00 0.00 174.94 172.69 1jwm s GLU 128 N -3.91 0.05 -0.10 3.50 2.12 -0.86 -5.01 118.70 114.49 1jwm s GLU 128 Ca 0.12 0.47 -0.01 0.00 0.36 0.00 0.00 54.97 55.90 1jwm s GLU 128 Cb -0.01 -0.24 0.03 0.00 0.26 0.00 0.00 34.13 34.17 1jwm s GLU 128 CO -0.00 -0.25 -0.01 0.14 -0.54 0.00 0.00 175.26 174.61 1jwm s VAL 129 N 1.79 0.50 0.09 3.70 -7.23 -1.26 -0.65 120.40 117.35 1jwm s VAL 129 Ca -0.02 -0.05 0.07 0.00 -1.81 0.00 0.00 61.98 60.17 1jwm s VAL 129 Cb -0.12 -0.69 -0.03 0.00 0.56 0.00 0.00 36.38 36.10 1jwm s VAL 129 CO -0.06 0.21 -0.18 -0.13 -0.31 0.00 0.00 175.10 174.63 1jwm s ARG 130 N 1.91 1.00 0.11 4.82 0.52 -0.38 -4.96 118.95 121.98 1jwm s ARG 130 Ca 0.04 -1.09 -0.02 0.00 -0.52 0.00 0.00 55.73 54.14 1jwm s ARG 130 Cb -0.13 -1.14 -0.05 0.00 0.52 0.00 0.00 34.95 34.15 1jwm s ARG 130 CO -0.06 0.26 0.29 -1.58 0.02 0.00 0.00 175.30 174.23 1jwm s TRP 131 N -1.28 3.50 0.05 -0.53 0.52 -1.26 -0.30 118.94 119.63 1jwm s TRP 131 Ca 0.03 0.36 0.02 0.00 0.02 0.00 0.00 56.10 56.53 1jwm s TRP 131 Cb -0.10 -1.85 -0.03 0.00 -1.15 0.00 0.00 33.47 30.35 1jwm s TRP 131 CO 0.03 0.50 -0.07 -0.06 0.02 0.00 0.00 176.95 177.38 1jwm s PHE 132 N -1.62 0.64 -0.27 -1.98 0.40 0.78 -0.75 117.98 115.17 1jwm s PHE 132 Ca 0.38 -0.57 0.00 0.00 -0.60 0.00 0.00 56.93 56.13 1jwm s PHE 132 Cb -0.12 -0.39 0.08 0.00 0.51 0.00 0.00 43.02 43.10 1jwm s PHE 132 CO 0.27 -0.12 0.03 0.50 0.70 0.00 0.00 175.22 176.61 1jwm s ARG 133 N -1.91 1.11 -1.09 0.44 3.52 -0.67 -1.05 118.95 119.31 1jwm s ARG 133 Ca -0.08 -1.06 -0.05 0.00 -0.13 0.00 0.00 55.73 54.41 1jwm s ARG 133 Cb -0.08 -2.38 0.01 0.00 -1.56 0.00 0.00 34.95 30.94 1jwm s ARG 133 CO -0.01 -0.80 0.94 0.09 -0.81 0.00 0.00 175.30 174.72 1jwm n ASN 134 N 4.74 -4.70 0.00 -2.12 3.02 -0.93 -2.98 115.26 112.29 1jwm n ASN 134 Ca -0.06 -0.46 0.00 0.00 -0.03 0.00 0.00 54.58 54.03 1jwm n ASN 134 Cb 0.43 -4.26 0.00 0.00 -0.61 0.00 0.00 39.78 35.34 1jwm n ASN 134 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1jwm n GLY 135 N -1.58 0.57 2.72 7.41 0.00 -1.26 -5.04 105.19 108.00 1jwm n GLY 135 Ca -0.06 -0.08 -0.19 0.00 0.00 0.00 0.00 46.02 45.69 1jwm n GLY 135 CO 0.00 0.00 0.00 -0.86 0.00 0.00 0.00 173.32 172.46 1jwm s GLN 136 N -0.31 -0.05 0.12 1.61 -2.07 -1.16 -5.10 119.66 112.71 1jwm s GLN 136 Ca 0.00 0.40 -0.03 0.00 -1.82 0.00 0.00 55.36 53.91 1jwm s GLN 136 Cb 0.00 -0.44 -0.03 0.00 -1.09 0.00 0.00 33.01 31.46 1jwm s GLN 136 CO 0.00 -0.31 -0.07 -1.91 -1.32 0.00 0.00 175.29 171.68 1jwm n GLU 137 N 5.20 0.00 -3.13 9.60 4.07 -1.26 -1.67 120.64 133.45 1jwm n GLU 137 Ca -0.06 0.00 -0.26 0.00 -0.06 0.00 0.00 57.16 56.78 1jwm n GLU 137 Cb 0.50 -0.17 -0.05 0.00 -0.06 0.00 0.00 31.44 31.65 1jwm n GLU 137 CO 0.00 0.00 0.00 0.39 -0.06 0.00 0.00 177.13 177.46 1jwm n GLU 138 N 0.33 2.69 -0.11 5.31 -0.58 0.07 -4.54 120.64 123.81 1jwm n GLU 138 Ca 0.01 -4.59 -0.06 0.00 -0.42 0.00 0.00 57.16 52.09 1jwm n GLU 138 Cb 0.09 -2.15 -0.05 0.00 -0.57 0.00 0.00 31.44 28.76 1jwm n GLU 138 CO 0.00 0.00 0.00 0.87 -0.48 0.00 0.00 177.13 177.52 1jwm h LYS 139 N 3.42 -0.14 -7.34 3.49 1.79 -1.92 -3.40 116.57 112.47 1jwm h LYS 139 Ca 0.15 0.01 -0.51 0.00 -2.18 0.00 0.00 60.65 58.11 1jwm h LYS 139 Cb 0.61 0.03 0.10 0.00 -1.58 0.00 0.00 32.23 31.40 1jwm h LYS 139 CO 0.78 -0.09 0.36 0.00 -1.08 0.00 0.00 179.45 179.42 1jwm s ALA 140 N -4.69 2.59 0.00 3.86 0.00 -1.26 -4.05 121.76 118.21 1jwm s ALA 140 Ca -0.07 0.09 0.00 0.00 0.00 0.00 0.00 51.96 51.98 1jwm s ALA 140 Cb 0.04 -3.18 0.00 0.00 0.00 0.00 0.00 23.12 19.98 1jwm s ALA 140 CO 0.30 -1.33 0.00 0.41 0.00 0.00 0.00 175.76 175.14 1jwm n GLY 141 N -1.89 2.78 3.75 0.00 0.00 -1.26 -4.93 105.19 103.64 1jwm n GLY 141 Ca 0.08 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.74 1jwm n GLY 141 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 1jwm s VAL 142 N -1.49 2.56 -0.26 1.61 -7.23 -1.26 -3.37 120.40 110.95 1jwm s VAL 142 Ca 0.00 0.33 -0.09 0.00 -1.81 0.00 0.00 61.98 60.41 1jwm s VAL 142 Cb 0.00 -3.07 0.11 0.00 0.56 0.00 0.00 36.38 33.98 1jwm s VAL 142 CO 0.00 -0.09 0.57 -0.69 -0.31 0.00 0.00 175.10 174.58 1jwm s VAL 143 N -1.68 -0.79 0.27 1.32 1.01 -0.99 -5.01 120.40 114.53 1jwm s VAL 143 Ca 0.77 0.06 0.09 0.00 0.00 0.00 0.00 61.98 62.90 1jwm s VAL 143 Cb -0.30 -0.88 -0.04 0.00 0.00 0.00 0.00 36.38 35.15 1jwm s VAL 143 CO 0.36 0.02 0.03 -0.55 0.00 0.00 0.00 175.10 174.96 1jwm s SER 144 N 2.67 4.70 0.17 3.32 0.15 -1.26 -0.99 113.70 122.45 1jwm s SER 144 Ca -0.05 -0.59 0.24 0.00 0.70 0.00 0.00 55.95 56.25 1jwm s SER 144 Cb -0.11 -0.93 0.28 0.00 -1.71 0.00 0.00 66.02 63.55 1jwm s SER 144 CO -0.17 -0.02 1.30 0.00 1.20 0.00 0.00 173.24 175.55 1jwm h THR 145 N 1.81 0.00 0.00 6.45 1.03 -1.36 -3.49 112.91 117.35 1jwm h THR 145 Ca -0.45 -0.65 0.00 0.00 -0.01 0.00 0.00 66.41 65.30 1jwm h THR 145 Cb 1.25 1.26 0.00 0.00 -1.07 0.00 0.00 68.15 69.59 1jwm h THR 145 CO 0.61 0.00 0.00 0.61 -0.01 0.00 0.00 175.52 176.73 1jwm n GLY 146 N 1.28 0.55 3.66 2.99 0.00 -1.26 -4.90 105.19 107.50 1jwm n GLY 146 Ca 0.03 -1.79 -0.43 0.00 0.00 0.00 0.00 46.02 43.83 1jwm n GLY 146 CO 0.00 0.00 0.00 -2.27 0.00 0.00 0.00 173.32 171.05 1jwm s LEU 147 N -1.38 4.18 -0.26 0.99 2.96 -1.26 -4.54 118.68 119.36 1jwm s LEU 147 Ca 0.00 1.83 -0.07 0.00 -0.22 0.00 0.00 54.13 55.66 1jwm s LEU 147 Cb 0.00 -3.54 -0.02 0.00 0.50 0.00 0.00 46.19 43.13 1jwm s LEU 147 CO 0.00 -0.88 0.07 -0.63 -1.32 0.00 0.00 176.35 173.59 1jwm s ILE 148 N 3.88 4.22 -0.87 6.68 1.01 -0.02 -4.98 121.20 131.12 1jwm s ILE 148 Ca 0.62 -0.29 -0.21 0.00 0.00 0.00 0.00 60.65 60.77 1jwm s ILE 148 Cb -0.25 -3.02 0.10 0.00 0.01 0.00 0.00 42.46 39.30 1jwm s ILE 148 CO 0.21 0.28 1.14 -1.58 0.00 0.00 0.00 174.94 175.00 1jwm s GLN 149 N 1.59 3.47 0.19 2.79 0.74 -1.26 -1.97 119.66 125.20 1jwm s GLN 149 Ca 0.06 -1.40 0.10 0.00 0.05 0.00 0.00 55.36 54.17 1jwm s GLN 149 Cb -0.16 -4.81 0.54 0.00 1.10 0.00 0.00 33.01 29.68 1jwm s GLN 149 CO 0.03 -1.86 1.22 0.09 -0.55 0.00 0.00 175.29 174.22 1jwm n ASN 150 N 7.28 0.26 0.00 6.67 3.02 -0.16 -4.81 115.26 127.51 1jwm n ASN 150 Ca 0.18 0.54 0.00 0.00 -0.03 0.00 0.00 54.58 55.27 1jwm n ASN 150 Cb 0.48 -0.54 0.00 0.00 -0.61 0.00 0.00 39.78 39.12 1jwm n ASN 150 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1jwm n GLY 151 N -1.33 2.09 1.55 7.41 0.00 -1.26 -4.87 105.19 108.78 1jwm n GLY 151 Ca -0.01 0.00 -0.12 0.00 0.00 0.00 0.00 46.02 45.89 1jwm n GLY 151 CO 0.00 0.00 0.00 2.09 0.00 0.00 0.00 173.32 175.41 1jwm n ASP 152 N 0.00 3.13 -2.32 1.61 5.75 -1.26 -4.87 116.55 118.59 1jwm n ASP 152 Ca 0.00 -3.75 -0.16 0.00 -0.01 0.00 0.00 54.79 50.87 1jwm n ASP 152 Cb 0.00 -0.70 0.03 0.00 -1.03 0.00 0.00 41.12 39.43 1jwm n ASP 152 CO 0.00 0.00 0.00 0.79 -0.11 0.00 0.00 177.20 177.88 1jwm n TRP 153 N -1.11 -1.55 -3.83 2.11 7.02 -1.26 -5.01 117.44 113.82 1jwm n TRP 153 Ca 0.42 0.45 -0.12 0.00 -1.02 0.00 0.00 57.50 57.23 1jwm n TRP 153 Cb 1.19 -3.58 -0.12 0.00 -2.42 0.00 0.00 31.31 26.38 1jwm n TRP 153 CO 0.00 0.00 0.00 -0.08 -2.02 0.00 0.00 177.69 175.59 1jwm s THR 154 N -3.05 0.01 0.49 -0.99 -1.32 -1.26 -4.73 115.64 104.79 1jwm s THR 154 Ca 0.26 -0.07 0.03 0.00 -1.21 0.00 0.00 61.69 60.70 1jwm s THR 154 Cb -0.12 -0.24 -0.02 0.00 -1.51 0.00 0.00 72.50 70.61 1jwm s THR 154 CO 0.32 -0.04 0.05 -0.36 -2.21 0.00 0.00 174.62 172.38 1jwm s PHE 155 N -0.07 2.01 0.01 9.09 0.40 -0.14 -0.99 117.98 128.29 1jwm s PHE 155 Ca -0.01 -0.87 -0.29 0.00 -0.60 0.00 0.00 56.93 55.16 1jwm s PHE 155 Cb -0.02 -1.69 0.10 0.00 0.51 0.00 0.00 43.02 41.92 1jwm s PHE 155 CO 0.00 0.21 0.95 1.14 0.70 0.00 0.00 175.22 178.22 1jwm s GLN 156 N -3.88 0.83 -0.22 0.44 -2.07 -0.83 0.29 119.66 114.22 1jwm s GLN 156 Ca 0.16 -0.35 -0.29 0.00 -1.82 0.00 0.00 55.36 53.06 1jwm s GLN 156 Cb 0.03 0.35 0.14 0.00 -1.09 0.00 0.00 33.01 32.45 1jwm s GLN 156 CO 0.08 -0.37 1.11 -0.08 -1.32 0.00 0.00 175.29 174.72 1jwm s THR 157 N -3.06 0.00 -0.10 3.63 -1.32 0.15 -0.84 115.64 114.10 1jwm s THR 157 Ca 0.07 0.00 -0.00 0.00 -1.21 0.00 0.00 61.69 60.55 1jwm s THR 157 Cb -0.01 -1.00 -0.02 0.00 -1.51 0.00 0.00 72.50 69.96 1jwm s THR 157 CO -0.06 0.00 -0.09 -0.76 -2.21 0.00 0.00 174.62 171.50 1jwm s LEU 158 N -0.76 3.00 -0.31 9.08 1.43 -1.26 -1.57 118.68 128.28 1jwm s LEU 158 Ca 0.02 -0.16 -0.02 0.00 -1.03 0.00 0.00 54.13 52.95 1jwm s LEU 158 Cb -0.02 -1.67 0.10 0.00 0.03 0.00 0.00 46.19 44.63 1jwm s LEU 158 CO -0.03 0.26 0.12 -0.69 0.23 0.00 0.00 176.35 176.23 1jwm s VAL 159 N -0.19 0.60 0.61 -1.59 1.01 -0.47 -0.80 120.40 119.57 1jwm s VAL 159 Ca 0.02 -1.27 -0.09 0.00 0.00 0.00 0.00 61.98 60.63 1jwm s VAL 159 Cb -0.13 -1.46 -0.02 0.00 0.00 0.00 0.00 36.38 34.77 1jwm s VAL 159 CO 0.03 -0.71 0.97 -0.04 0.00 0.00 0.00 175.10 175.35 1jwm s MET 160 N 1.69 3.30 -0.03 2.72 -1.94 -0.16 -2.21 119.30 122.67 1jwm s MET 160 Ca 0.10 0.44 -0.01 0.00 -1.71 0.00 0.00 55.69 54.51 1jwm s MET 160 Cb -0.17 -2.16 0.03 0.00 2.01 0.00 0.00 34.83 34.54 1jwm s MET 160 CO -0.27 -0.62 0.06 -1.17 -0.01 0.00 0.00 175.02 173.01 1jwm s LEU 161 N -5.10 0.69 -0.15 -0.03 2.96 -0.46 -2.35 118.68 114.24 1jwm s LEU 161 Ca 0.54 0.09 -0.21 0.00 -0.22 0.00 0.00 54.13 54.33 1jwm s LEU 161 Cb -0.11 -0.04 -0.03 0.00 0.50 0.00 0.00 46.19 46.51 1jwm s LEU 161 CO 0.50 -0.18 0.61 -0.70 -1.32 0.00 0.00 176.35 175.27 1jwm s GLU 162 N 1.49 4.29 0.04 1.98 2.56 -1.22 -1.18 118.70 126.67 1jwm s GLU 162 Ca -0.04 0.64 -0.01 0.00 0.00 0.00 0.00 54.97 55.56 1jwm s GLU 162 Cb -0.13 -3.51 -0.03 0.00 2.00 0.00 0.00 34.13 32.46 1jwm s GLU 162 CO -0.03 -0.08 -0.02 0.95 -0.56 0.00 0.00 175.26 175.52 1jwm s THR 163 N 1.35 0.19 -0.79 -1.70 -4.23 -1.02 -4.89 115.64 104.56 1jwm s THR 163 Ca 0.30 -1.59 0.01 0.00 -1.18 0.00 0.00 61.69 59.22 1jwm s THR 163 Cb -0.16 -1.24 0.19 0.00 1.34 0.00 0.00 72.50 72.63 1jwm s THR 163 CO 0.12 -0.88 0.63 -0.69 -0.54 0.00 0.00 174.62 173.26 1jwm s VAL 164 N -3.39 3.72 0.30 2.29 1.01 -1.26 -0.93 120.40 122.14 1jwm s VAL 164 Ca 0.02 -3.91 -0.30 0.00 0.00 0.00 0.00 61.98 57.80 1jwm s VAL 164 Cb 0.04 -3.36 -0.13 0.00 0.00 0.00 0.00 36.38 32.93 1jwm s VAL 164 CO -0.08 -1.03 1.38 -0.81 0.00 0.00 0.00 175.10 174.57 1jwm n PRO 165 N 2.34 2.19 -4.41 2.72 -0.04 -1.26 -5.04 135.00 131.51 1jwm n PRO 165 Ca 0.19 0.77 -0.21 0.00 -0.04 0.00 0.00 63.50 64.21 1jwm n PRO 165 Cb 0.36 -2.42 -0.16 0.00 -0.04 0.00 0.00 33.50 31.25 1jwm n PRO 165 CO 0.00 0.00 0.00 1.03 -0.04 0.00 0.00 175.50 176.49 1jwm s ARG 166 N -1.13 1.13 0.12 0.54 0.52 -1.26 -5.09 118.95 113.77 1jwm s ARG 166 Ca 0.61 -0.30 -0.32 0.00 -0.52 0.00 0.00 55.73 55.21 1jwm s ARG 166 Cb -0.59 -1.02 -0.18 0.00 0.52 0.00 0.00 34.95 33.69 1jwm s ARG 166 CO 0.56 0.06 0.71 0.45 0.02 0.00 0.00 175.30 177.10 1jwm n SER 167 N 3.54 -0.77 0.00 0.23 2.88 -1.26 -1.15 113.62 117.10 1jwm n SER 167 Ca -0.21 1.12 0.00 0.00 -1.33 0.00 0.00 58.87 58.45 1jwm n SER 167 Cb 0.53 -0.92 0.00 0.00 -0.75 0.00 0.00 64.21 63.07 1jwm n SER 167 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1jwm n GLY 168 N 1.77 2.94 3.77 0.46 0.00 -1.26 -4.99 105.19 107.88 1jwm n GLY 168 Ca 0.18 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.80 1jwm n GLY 168 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1jwm s GLU 169 N -0.40 4.23 -0.31 1.61 2.02 -0.30 -4.74 118.70 120.81 1jwm s GLU 169 Ca 0.00 2.15 0.03 0.00 0.02 0.00 0.00 54.97 57.17 1jwm s GLU 169 Cb 0.00 -2.95 0.08 0.00 0.10 0.00 0.00 34.13 31.36 1jwm s GLU 169 CO 0.00 -0.27 -0.00 0.08 0.02 0.00 0.00 175.26 175.09 1jwm s VAL 170 N -1.20 2.11 -0.49 2.63 1.01 -1.26 -0.23 120.40 122.97 1jwm s VAL 170 Ca 0.52 -2.00 -0.19 0.00 0.00 0.00 0.00 61.98 60.31 1jwm s VAL 170 Cb -0.38 -2.44 0.05 0.00 0.00 0.00 0.00 36.38 33.61 1jwm s VAL 170 CO 0.50 -0.39 0.62 -0.31 0.00 0.00 0.00 175.10 175.52 1jwm s TYR 171 N 1.04 3.05 -0.07 5.22 2.02 -0.77 -2.18 117.35 125.66 1jwm s TYR 171 Ca 0.04 -0.47 -0.15 0.00 -0.37 0.00 0.00 57.07 56.12 1jwm s TYR 171 Cb -0.19 -3.48 -0.05 0.00 -0.40 0.00 0.00 41.96 37.84 1jwm s TYR 171 CO -0.08 -1.00 0.38 0.99 -1.57 0.00 0.00 175.55 174.27 1jwm s THR 172 N 2.64 5.16 -0.31 -0.71 2.01 -0.21 -2.06 115.64 122.15 1jwm s THR 172 Ca 0.16 0.76 -0.10 0.00 0.31 0.00 0.00 61.69 62.82 1jwm s THR 172 Cb -0.18 -3.70 -0.01 0.00 0.01 0.00 0.00 72.50 68.62 1jwm s THR 172 CO 0.13 0.48 0.15 0.00 -0.69 0.00 0.00 174.62 174.69 1jwm s GLN 174 N 1.62 3.31 -0.04 0.00 0.74 0.58 -2.13 119.66 123.74 1jwm s GLN 174 Ca 0.05 -0.36 0.04 0.00 0.05 0.00 0.00 55.36 55.13 1jwm s GLN 174 Cb -0.17 -2.95 -0.00 0.00 1.10 0.00 0.00 33.01 30.99 1jwm s GLN 174 CO 0.06 0.59 -0.16 0.08 -0.55 0.00 0.00 175.29 175.31 1jwm s VAL 175 N -0.54 1.33 -0.06 1.34 1.01 0.09 -1.24 120.40 122.31 1jwm s VAL 175 Ca 0.10 -0.65 0.04 0.00 0.00 0.00 0.00 61.98 61.47 1jwm s VAL 175 Cb -0.12 -1.15 0.00 0.00 0.00 0.00 0.00 36.38 35.11 1jwm s VAL 175 CO 0.02 0.39 -0.18 -1.61 0.00 0.00 0.00 175.10 173.72 1jwm s GLU 176 N 0.14 2.14 -0.15 2.72 2.02 0.17 -0.55 118.70 125.19 1jwm s GLU 176 Ca -0.05 -0.64 -0.23 0.00 0.02 0.00 0.00 54.97 54.06 1jwm s GLU 176 Cb -0.12 -1.75 0.06 0.00 0.10 0.00 0.00 34.13 32.42 1jwm s GLU 176 CO 0.02 0.18 0.58 -1.58 0.02 0.00 0.00 175.26 174.49 1jwm s HIS 177 N 0.27 -0.60 0.53 1.61 2.46 -1.26 -2.03 115.29 116.27 1jwm s HIS 177 Ca -0.11 1.29 0.41 0.00 0.47 0.00 0.00 55.06 57.12 1jwm s HIS 177 Cb -0.15 0.26 1.59 0.00 -0.13 0.00 0.00 32.58 34.16 1jwm s HIS 177 CO 0.04 -0.41 1.68 -1.35 -2.47 0.00 0.00 174.74 172.23 1jwm h PRO 178 N 4.39 0.03 0.00 2.88 0.11 -1.93 0.24 132.00 137.72 1jwm h PRO 178 Ca -0.28 -0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.83 1jwm h PRO 178 Cb 1.16 -0.01 0.00 0.00 0.11 0.00 0.00 31.00 32.26 1jwm h PRO 178 CO 0.24 0.02 0.00 -1.13 -0.21 0.00 0.00 178.00 176.92 1jwm n SER 179 N -4.18 0.71 -4.11 -2.05 3.41 -1.26 -4.70 113.62 101.44 1jwm n SER 179 Ca 0.35 0.67 -0.23 0.00 -0.26 0.00 0.00 58.87 59.41 1jwm n SER 179 Cb 1.58 -0.83 -0.15 0.00 -0.26 0.00 0.00 64.21 64.56 1jwm n SER 179 CO 0.00 0.00 0.00 0.68 -0.16 0.00 0.00 175.04 175.56 1jwm s VAL 180 N -3.33 1.17 -0.06 -3.33 -7.23 0.85 -4.87 120.40 103.60 1jwm s VAL 180 Ca 0.04 -0.62 -0.17 0.00 -1.81 0.00 0.00 61.98 59.42 1jwm s VAL 180 Cb 0.09 -0.98 -0.12 0.00 0.56 0.00 0.00 36.38 35.93 1jwm s VAL 180 CO 0.40 0.33 0.70 0.71 -0.31 0.00 0.00 175.10 176.93 1jwm h THR 181 N 4.91 0.52 -2.84 5.32 1.35 -1.84 -3.40 112.91 116.93 1jwm h THR 181 Ca -0.34 -0.99 -0.63 0.00 -0.55 0.00 0.00 66.41 63.89 1jwm h THR 181 Cb 1.16 0.89 -0.05 0.00 -1.73 0.00 0.00 68.15 68.42 1jwm h THR 181 CO 0.49 0.14 -0.42 -0.94 -0.25 0.00 0.00 175.52 174.53 1jwm s SER 182 N -5.34 6.45 0.60 5.36 1.04 -1.26 -5.01 113.70 115.54 1jwm s SER 182 Ca -0.10 0.50 -0.19 0.00 0.48 0.00 0.00 55.95 56.65 1jwm s SER 182 Cb 0.00 -2.07 -0.05 0.00 0.10 0.00 0.00 66.02 64.01 1jwm s SER 182 CO 0.36 0.28 0.96 -0.81 0.98 0.00 0.00 173.24 175.01 1jwm n PRO 183 N 1.21 0.91 -3.34 4.02 -0.04 -1.26 -4.97 135.00 131.53 1jwm n PRO 183 Ca -0.12 0.35 -0.38 0.00 -0.04 0.00 0.00 63.50 63.31 1jwm n PRO 183 Cb 0.53 -2.16 -0.06 0.00 -0.04 0.00 0.00 33.50 31.77 1jwm n PRO 183 CO 0.00 0.00 0.00 -0.51 -0.04 0.00 0.00 175.50 174.95 1jwm s LEU 184 N -1.96 4.33 0.06 1.53 1.43 0.28 -4.93 118.68 119.42 1jwm s LEU 184 Ca 0.75 0.89 0.06 0.00 -1.03 0.00 0.00 54.13 54.80 1jwm s LEU 184 Cb -0.42 -2.70 -0.03 0.00 0.03 0.00 0.00 46.19 43.07 1jwm s LEU 184 CO 0.47 0.08 -0.17 0.42 0.23 0.00 0.00 176.35 177.38 1jwm s THR 185 N 0.17 1.36 -0.17 5.49 -4.23 -1.26 -0.73 115.64 116.26 1jwm s THR 185 Ca 0.26 -1.21 -0.04 0.00 -1.18 0.00 0.00 61.69 59.51 1jwm s THR 185 Cb -0.16 -1.23 0.07 0.00 1.34 0.00 0.00 72.50 72.53 1jwm s THR 185 CO 0.12 -0.01 0.15 -0.69 -0.54 0.00 0.00 174.62 173.65 1jwm s VAL 186 N -0.98 -0.21 0.46 2.29 1.01 -0.91 -5.00 120.40 117.07 1jwm s VAL 186 Ca 0.03 -0.08 -0.05 0.00 0.00 0.00 0.00 61.98 61.88 1jwm s VAL 186 Cb -0.09 -0.58 -0.04 0.00 0.00 0.00 0.00 36.38 35.67 1jwm s VAL 186 CO 0.02 -0.20 0.75 -1.61 0.00 0.00 0.00 175.10 174.06 1jwm s GLU 187 N 2.24 3.55 -0.22 2.72 2.02 -1.26 -1.91 118.70 125.83 1jwm s GLU 187 Ca 0.04 0.14 -0.02 0.00 0.02 0.00 0.00 54.97 55.15 1jwm s GLU 187 Cb -0.15 -2.42 0.07 0.00 0.10 0.00 0.00 34.13 31.72 1jwm s GLU 187 CO -0.10 -0.15 0.03 -0.46 0.02 0.00 0.00 175.26 174.61 1jwm s TRP 188 N -2.66 1.27 -0.08 1.61 -0.11 -0.88 -4.96 118.94 113.12 1jwm s TRP 188 Ca 0.47 -1.08 -0.27 0.00 1.22 0.00 0.00 56.10 56.43 1jwm s TRP 188 Cb -0.10 -1.18 -0.02 0.00 -1.50 0.00 0.00 33.47 30.67 1jwm s TRP 188 CO 0.43 -0.67 0.90 1.03 -4.62 0.00 0.00 176.95 174.02 1jwm s ARG 189 N 1.78 4.44 0.00 5.86 1.81 -1.26 -1.85 118.95 129.71 1jwm s ARG 189 Ca -0.00 1.21 0.26 0.00 -1.72 0.00 0.00 55.73 55.48 1jwm s ARG 189 Cb -0.17 -3.51 0.66 0.00 -0.45 0.00 0.00 34.95 31.48 1jwm s ARG 189 CO -0.10 -0.17 1.53 0.00 -0.68 0.00 0.00 175.30 175.88