#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1wxm s SER 2 N 0.00 -0.46 0.40 1.61 0.01 -1.26 -5.08 113.70 108.93 1wxm s SER 2 Ca 0.00 0.16 0.00 0.00 1.31 0.00 0.00 55.95 57.42 1wxm s SER 2 Cb 0.00 0.44 0.00 0.00 0.21 0.00 0.00 66.02 66.67 1wxm s SER 2 CO 0.00 -0.66 0.00 -0.24 0.41 0.00 0.00 173.24 172.75 1wxm n SER 3 N 0.04 -3.16 -0.33 2.44 2.88 -1.26 -5.17 113.62 109.06 1wxm n SER 3 Ca -0.12 0.76 0.00 0.00 -1.33 0.00 0.00 58.87 58.18 1wxm n SER 3 Cb 0.61 3.01 0.00 0.00 -0.75 0.00 0.00 64.21 67.09 1wxm n SER 3 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1wxm n GLY 4 N -0.90 3.54 2.67 0.46 0.00 -1.26 -5.12 105.19 104.58 1wxm n GLY 4 Ca 0.00 -1.11 -0.29 0.00 0.00 0.00 0.00 46.02 44.62 1wxm n GLY 4 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1wxm s SER 5 N 0.74 3.42 -0.23 1.61 1.04 -1.26 -5.06 113.70 113.95 1wxm s SER 5 Ca 0.00 -2.76 -0.21 0.00 0.48 0.00 0.00 55.95 53.46 1wxm s SER 5 Cb 0.00 -0.95 0.06 0.00 0.10 0.00 0.00 66.02 65.23 1wxm s SER 5 CO 0.00 -0.24 0.61 -0.55 0.98 0.00 0.00 173.24 174.04 1wxm s SER 6 N 0.21 -0.65 0.00 7.02 0.15 -1.26 -4.98 113.70 114.20 1wxm s SER 6 Ca 0.20 1.24 0.00 0.00 0.70 0.00 0.00 55.95 58.09 1wxm s SER 6 Cb -0.19 1.25 0.00 0.00 -1.71 0.00 0.00 66.02 65.37 1wxm s SER 6 CO -0.04 -0.21 0.00 0.61 1.20 0.00 0.00 173.24 174.80 1wxm n GLY 7 N 2.80 1.90 2.83 9.45 0.00 -1.26 -4.76 105.19 116.15 1wxm n GLY 7 Ca -0.14 -0.10 -0.30 0.00 0.00 0.00 0.00 46.02 45.48 1wxm n GLY 7 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1wxm n GLY 8 N 0.00 2.85 3.49 -0.02 0.00 -1.26 -4.75 105.19 105.51 1wxm n GLY 8 Ca 0.00 -1.00 -0.15 0.00 0.00 0.00 0.00 46.02 44.87 1wxm n GLY 8 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 1wxm s THR 9 N 4.12 0.00 0.02 2.61 -4.23 -1.26 -2.85 115.64 114.05 1wxm s THR 9 Ca 0.46 -1.59 0.00 0.00 -1.18 0.00 0.00 61.69 59.37 1wxm s THR 9 Cb 0.12 -2.65 -0.02 0.00 1.34 0.00 0.00 72.50 71.29 1wxm s THR 9 CO 0.03 0.00 -0.03 -0.69 -0.54 0.00 0.00 174.62 173.39 1wxm s VAL 10 N -3.02 0.16 -0.17 2.29 1.01 0.14 -4.76 120.40 116.04 1wxm s VAL 10 Ca 0.30 -0.98 -0.14 0.00 0.00 0.00 0.00 61.98 61.17 1wxm s VAL 10 Cb -0.00 -0.36 -0.05 0.00 0.00 0.00 0.00 36.38 35.97 1wxm s VAL 10 CO 0.20 -0.52 0.29 -0.54 0.00 0.00 0.00 175.10 174.54 1wxm s LYS 11 N -1.60 4.23 0.02 2.72 1.02 -1.26 0.07 119.74 124.93 1wxm s LYS 11 Ca -0.14 0.07 0.08 0.00 0.02 0.00 0.00 55.97 55.99 1wxm s LYS 11 Cb -0.09 -3.45 -0.03 0.00 -0.52 0.00 0.00 37.83 33.74 1wxm s LYS 11 CO -0.01 0.19 -0.22 0.08 -0.92 0.00 0.00 175.35 174.47 1wxm s VAL 12 N 0.62 2.43 -0.22 3.17 1.01 0.15 -2.87 120.40 124.70 1wxm s VAL 12 Ca 0.16 -1.17 -0.02 0.00 0.00 0.00 0.00 61.98 60.95 1wxm s VAL 12 Cb -0.13 -1.95 0.01 0.00 0.00 0.00 0.00 36.38 34.31 1wxm s VAL 12 CO 0.04 0.44 -0.08 -0.31 0.00 0.00 0.00 175.10 175.19 1wxm s TYR 13 N -0.78 2.96 0.39 5.22 2.02 -0.22 0.43 117.35 127.37 1wxm s TYR 13 Ca 0.12 -1.32 -0.05 0.00 -0.37 0.00 0.00 57.07 55.44 1wxm s TYR 13 Cb -0.10 -2.05 -0.05 0.00 -0.40 0.00 0.00 41.96 39.36 1wxm s TYR 13 CO 0.02 -0.67 0.69 -0.51 -1.57 0.00 0.00 175.55 173.50 1wxm s LEU 14 N 1.38 3.84 -0.50 -1.29 1.43 0.14 0.37 118.68 124.04 1wxm s LEU 14 Ca 0.04 0.85 -0.06 0.00 -1.03 0.00 0.00 54.13 53.92 1wxm s LEU 14 Cb -0.15 -3.73 -0.15 0.00 0.03 0.00 0.00 46.19 42.19 1wxm s LEU 14 CO -0.06 -0.40 2.70 -0.81 0.23 0.00 0.00 176.35 178.01 1wxm n PRO 15 N -1.63 2.03 -0.76 1.29 -0.04 -1.08 -2.93 135.00 131.88 1wxm n PRO 15 Ca -0.00 -1.17 -0.02 0.00 -0.04 0.00 0.00 63.50 62.26 1wxm n PRO 15 Cb 0.55 -2.17 -0.02 0.00 -0.04 0.00 0.00 33.50 31.81 1wxm n PRO 15 CO 0.00 0.00 0.00 -1.71 -0.04 0.00 0.00 175.50 173.75 1wxm n ASN 16 N 3.16 -0.23 -0.24 3.54 2.85 -1.26 -4.95 115.26 118.13 1wxm n ASN 16 Ca 0.43 -1.56 -0.03 0.00 -0.11 0.00 0.00 54.58 53.32 1wxm n ASN 16 Cb 0.48 0.04 -0.01 0.00 1.24 0.00 0.00 39.78 41.53 1wxm n ASN 16 CO 0.00 0.00 0.00 0.29 -2.11 0.00 0.00 177.26 175.44 1wxm n LYS 17 N 0.05 -1.47 -3.81 1.20 5.02 -1.15 -4.95 118.16 113.05 1wxm n LYS 17 Ca -0.09 0.52 -0.21 0.00 -2.02 0.00 0.00 58.31 56.51 1wxm n LYS 17 Cb 0.66 -4.69 -0.04 0.00 -0.02 0.00 0.00 35.03 30.93 1wxm n LYS 17 CO 0.00 0.00 0.00 -0.65 -0.52 0.00 0.00 177.40 176.23 1wxm s GLN 18 N -1.91 2.62 0.04 1.97 -1.52 -1.24 -4.98 119.66 114.63 1wxm s GLN 18 Ca 0.00 -1.40 -0.08 0.00 -1.95 0.00 0.00 55.36 51.93 1wxm s GLN 18 Cb 0.00 -2.40 -0.00 0.00 -0.22 0.00 0.00 33.01 30.39 1wxm s GLN 18 CO 0.00 0.03 0.16 -0.98 -0.25 0.00 0.00 175.29 174.25 1wxm s ARG 19 N -4.00 0.64 0.00 2.91 3.03 -1.26 0.25 118.95 120.53 1wxm s ARG 19 Ca 0.42 -0.65 0.01 0.00 2.03 0.00 0.00 55.73 57.54 1wxm s ARG 19 Cb -0.05 0.26 -0.00 0.00 -1.03 0.00 0.00 34.95 34.13 1wxm s ARG 19 CO 0.26 -0.18 -0.03 -0.08 -1.13 0.00 0.00 175.30 174.14 1wxm s THR 20 N -2.49 0.25 -0.22 4.99 -1.32 0.17 -4.93 115.64 112.09 1wxm s THR 20 Ca -0.06 -0.23 -0.17 0.00 -1.21 0.00 0.00 61.69 60.02 1wxm s THR 20 Cb -0.02 -0.23 -0.04 0.00 -1.51 0.00 0.00 72.50 70.71 1wxm s THR 20 CO -0.04 0.01 0.44 -0.69 -2.21 0.00 0.00 174.62 172.13 1wxm s VAL 21 N -0.23 5.15 0.39 5.08 1.01 -1.26 0.33 120.40 130.88 1wxm s VAL 21 Ca -0.00 0.78 0.08 0.00 0.00 0.00 0.00 61.98 62.83 1wxm s VAL 21 Cb -0.02 -3.77 -0.04 0.00 0.00 0.00 0.00 36.38 32.55 1wxm s VAL 21 CO -0.00 0.20 0.26 -0.69 0.00 0.00 0.00 175.10 174.87 1wxm s VAL 22 N 1.60 2.71 -0.01 2.92 1.01 0.11 -4.89 120.40 123.85 1wxm s VAL 22 Ca 0.20 -1.53 -0.08 0.00 0.00 0.00 0.00 61.98 60.57 1wxm s VAL 22 Cb -0.15 -3.01 -0.05 0.00 0.00 0.00 0.00 36.38 33.17 1wxm s VAL 22 CO 0.09 -0.06 0.27 -0.89 0.00 0.00 0.00 175.10 174.51 1wxm s THR 23 N -2.49 5.30 -0.43 3.92 2.01 -1.26 0.28 115.64 122.97 1wxm s THR 23 Ca 0.43 0.26 -0.20 0.00 0.31 0.00 0.00 61.69 62.49 1wxm s THR 23 Cb -0.01 -3.56 0.02 0.00 0.01 0.00 0.00 72.50 68.96 1wxm s THR 23 CO 0.25 0.43 0.60 -0.69 -0.69 0.00 0.00 174.62 174.52 1wxm s VAL 24 N -1.23 4.88 -0.12 3.82 1.01 -1.13 -4.83 120.40 122.80 1wxm s VAL 24 Ca 0.25 0.04 0.03 0.00 0.00 0.00 0.00 61.98 62.30 1wxm s VAL 24 Cb -0.13 -4.17 0.01 0.00 0.00 0.00 0.00 36.38 32.09 1wxm s VAL 24 CO 0.14 -0.55 -0.21 -0.13 0.00 0.00 0.00 175.10 174.35 1wxm s ARG 25 N 2.68 2.84 -1.29 2.72 0.52 -1.26 -4.92 118.95 120.24 1wxm s ARG 25 Ca 0.21 -0.79 -0.15 0.00 -0.52 0.00 0.00 55.73 54.47 1wxm s ARG 25 Cb -0.15 -2.27 0.11 0.00 0.52 0.00 0.00 34.95 33.16 1wxm s ARG 25 CO 0.18 0.03 1.70 -0.40 0.02 0.00 0.00 175.30 176.83 1wxm n ASP 26 N 3.95 4.93 0.00 0.23 5.75 -1.26 -3.86 116.55 126.29 1wxm n ASP 26 Ca -0.20 -2.95 0.00 0.00 -0.01 0.00 0.00 54.79 51.64 1wxm n ASP 26 Cb 0.52 -1.66 0.00 0.00 -1.03 0.00 0.00 41.12 38.95 1wxm n ASP 26 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 1wxm n GLY 27 N 4.62 -1.77 3.42 6.12 0.00 -1.26 -5.01 105.19 111.31 1wxm n GLY 27 Ca 0.45 0.60 -0.29 0.00 0.00 0.00 0.00 46.02 46.77 1wxm n GLY 27 CO 0.00 0.00 0.00 -3.16 0.00 0.00 0.00 173.32 170.16 1wxm s MET 28 N 0.00 -1.90 0.31 1.61 0.23 -1.25 -4.85 119.30 113.46 1wxm s MET 28 Ca 0.00 0.38 0.03 0.00 -1.03 0.00 0.00 55.69 55.08 1wxm s MET 28 Cb 0.00 -1.48 0.03 0.00 -1.53 0.00 0.00 34.83 31.86 1wxm s MET 28 CO 0.00 -4.26 0.28 -1.13 -2.03 0.00 0.00 175.02 167.89 1wxm n SER 29 N -5.23 1.80 0.08 -1.18 3.41 -1.26 -2.45 113.62 108.80 1wxm n SER 29 Ca 0.08 -2.02 -0.10 0.00 -0.26 0.00 0.00 58.87 56.57 1wxm n SER 29 Cb 0.58 -0.07 -0.07 0.00 -0.26 0.00 0.00 64.21 64.38 1wxm n SER 29 CO 0.00 0.00 0.00 0.58 -0.16 0.00 0.00 175.04 175.46 1wxm h VAL 30 N 0.47 1.56 0.80 -3.33 2.07 -1.63 -2.69 116.25 113.49 1wxm h VAL 30 Ca -0.19 -2.96 -0.04 0.00 0.82 0.00 0.00 66.70 64.33 1wxm h VAL 30 Cb 0.72 2.70 0.01 0.00 -1.52 0.00 0.00 31.29 33.20 1wxm h VAL 30 CO 0.29 0.86 -0.38 0.22 0.02 0.00 0.00 177.57 178.57 1wxm h TYR 31 N 0.07 -0.99 0.00 1.57 3.20 -1.77 1.12 116.97 120.16 1wxm h TYR 31 Ca -0.06 -0.02 -0.00 0.00 3.14 0.00 0.00 58.73 61.78 1wxm h TYR 31 Cb 1.70 0.33 -0.00 0.00 1.54 0.00 0.00 36.73 40.30 1wxm h TYR 31 CO 0.03 -0.60 -0.02 -0.44 -1.64 0.00 0.00 178.16 175.48 1wxm h ASP 32 N -1.18 0.00 0.03 -2.11 3.32 -1.85 1.67 116.42 116.29 1wxm h ASP 32 Ca -0.11 0.00 -0.00 0.00 0.02 0.00 0.00 57.03 56.94 1wxm h ASP 32 Cb 0.83 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.38 1wxm h ASP 32 CO 0.18 0.02 -0.01 0.28 -1.72 0.00 0.00 179.24 177.99 1wxm h SER 33 N 0.00 -0.04 0.70 6.45 0.02 -1.08 -3.32 113.55 116.28 1wxm h SER 33 Ca -0.00 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 60.95 1wxm h SER 33 Cb 0.11 0.01 0.00 0.00 0.14 0.00 0.00 62.40 62.66 1wxm h SER 33 CO 0.00 0.33 0.00 -0.07 -1.14 0.00 0.00 176.83 175.96 1wxm h LEU 34 N -0.76 0.00 0.00 5.07 -0.00 0.15 -3.30 115.31 116.47 1wxm h LEU 34 Ca -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 57.88 57.88 1wxm h LEU 34 Cb 0.03 0.00 0.00 0.00 -0.00 0.00 0.00 40.66 40.69 1wxm h LEU 34 CO 0.01 0.00 0.00 -0.67 -0.00 0.00 0.00 178.44 177.78 1wxm n ASP 35 N -2.77 0.00 -0.14 -0.43 2.03 0.57 0.28 116.55 116.09 1wxm n ASP 35 Ca 0.00 0.75 -0.04 0.00 0.52 0.00 0.00 54.79 56.02 1wxm n ASP 35 Cb 0.23 -0.27 0.02 0.00 -0.72 0.00 0.00 41.12 40.38 1wxm n ASP 35 CO 0.00 0.00 0.00 0.50 -1.92 0.00 0.00 177.20 175.78 1wxm h LYS 36 N 0.00 -0.03 -1.65 -0.67 3.64 -1.74 0.69 116.57 116.81 1wxm h LYS 36 Ca 0.00 0.00 0.48 0.00 -1.27 0.00 0.00 60.65 59.86 1wxm h LYS 36 Cb 0.00 0.01 -0.07 0.00 -0.41 0.00 0.00 32.23 31.76 1wxm h LYS 36 CO 0.00 -0.02 1.20 0.00 -2.27 0.00 0.00 179.45 178.36 1wxm h ALA 37 N 1.38 3.56 0.00 5.00 0.00 -1.10 0.64 119.26 128.73 1wxm h ALA 37 Ca 0.22 -0.06 0.00 0.00 0.00 0.00 0.00 54.91 55.07 1wxm h ALA 37 Cb 0.37 0.12 0.00 0.00 0.00 0.00 0.00 17.79 18.28 1wxm h ALA 37 CO -0.48 -2.05 -0.49 1.28 0.00 0.00 0.00 179.25 177.51 1wxm n LEU 38 N -4.00 1.74 -0.36 0.00 4.77 0.21 -4.24 117.00 115.11 1wxm n LEU 38 Ca 0.37 0.62 0.05 0.00 -0.03 0.00 0.00 56.01 57.02 1wxm n LEU 38 Cb 1.71 -0.86 0.12 0.00 -2.33 0.00 0.00 43.42 42.07 1wxm n LEU 38 CO 0.42 -0.48 0.65 0.29 -1.33 0.00 0.00 177.39 176.95 1wxm n LYS 39 N -4.53 -0.11 -0.33 3.23 4.76 0.80 0.20 118.16 122.18 1wxm n LYS 39 Ca -0.07 1.55 0.18 0.00 -2.87 0.00 0.00 58.31 57.10 1wxm n LYS 39 Cb 0.26 -2.32 0.34 0.00 -1.84 0.00 0.00 35.03 31.47 1wxm n LYS 39 CO 0.00 0.00 0.00 1.55 -1.37 0.00 0.00 177.40 177.58 1wxm n VAL 40 N -5.60 -0.41 -0.03 -0.18 3.14 0.21 0.75 118.33 116.21 1wxm n VAL 40 Ca 0.15 2.10 -0.10 0.00 -2.96 0.00 0.00 64.34 63.54 1wxm n VAL 40 Cb 0.48 -3.13 -0.14 0.00 -1.06 0.00 0.00 33.84 29.99 1wxm n VAL 40 CO 0.00 0.00 0.00 0.54 -6.46 0.00 0.00 176.83 170.91 1wxm n ARG 41 N -5.40 0.65 0.00 1.45 1.74 0.47 -4.98 116.66 110.60 1wxm n ARG 41 Ca 0.25 0.25 0.00 0.00 -0.77 0.00 0.00 57.85 57.58 1wxm n ARG 41 Cb 0.84 -1.74 0.00 0.00 -1.02 0.00 0.00 32.46 30.54 1wxm n ARG 41 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 1wxm n GLY 42 N 1.62 1.26 3.55 -0.13 0.00 0.53 -5.11 105.19 106.91 1wxm n GLY 42 Ca -0.21 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.52 1wxm n GLY 42 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1wxm s LEU 43 N 0.00 0.57 0.15 0.99 1.43 -0.76 -4.84 118.68 116.22 1wxm s LEU 43 Ca 0.00 0.88 0.02 0.00 -1.03 0.00 0.00 54.13 53.99 1wxm s LEU 43 Cb 0.00 -2.67 -0.04 0.00 0.03 0.00 0.00 46.19 43.51 1wxm s LEU 43 CO 0.00 -4.16 -0.01 0.21 0.23 0.00 0.00 176.35 172.63 1wxm s ASN 44 N -3.52 1.13 -0.58 2.29 2.47 -1.26 -4.17 114.94 111.29 1wxm s ASN 44 Ca 0.69 -1.14 -0.01 0.00 0.42 0.00 0.00 52.86 52.82 1wxm s ASN 44 Cb -0.14 0.13 0.43 0.00 -1.45 0.00 0.00 41.25 40.22 1wxm s ASN 44 CO 0.58 -0.56 2.01 0.00 -3.72 0.00 0.00 177.10 175.41 1wxm n GLN 45 N -0.19 2.49 0.02 0.43 3.00 -1.26 -3.90 117.38 117.96 1wxm n GLN 45 Ca -0.08 -2.95 0.00 0.00 -0.01 0.00 0.00 57.00 53.96 1wxm n GLN 45 Cb 0.63 -2.16 0.00 0.00 0.00 0.00 0.00 30.24 28.71 1wxm n GLN 45 CO 0.00 0.00 0.00 -3.47 0.00 0.00 0.00 177.06 173.59 1wxm n ASP 46 N -0.73 0.19 -2.34 1.08 2.03 -1.26 -4.79 116.55 110.74 1wxm n ASP 46 Ca 0.57 0.06 -0.32 0.00 0.52 0.00 0.00 54.79 55.62 1wxm n ASP 46 Cb 0.75 -0.03 0.05 0.00 -0.72 0.00 0.00 41.12 41.17 1wxm n ASP 46 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 1wxm s VAL 49 N -3.99 0.08 -0.13 0.00 0.11 0.15 -4.61 120.40 111.99 1wxm s VAL 49 Ca 0.17 -0.62 0.02 0.00 -2.93 0.00 0.00 61.98 58.62 1wxm s VAL 49 Cb 0.07 -0.80 0.01 0.00 -1.53 0.00 0.00 36.38 34.14 1wxm s VAL 49 CO -0.03 -0.34 -0.20 -0.69 -3.33 0.00 0.00 175.10 170.51 1wxm s VAL 50 N -2.05 1.91 -0.11 2.04 1.01 -1.25 0.12 120.40 122.06 1wxm s VAL 50 Ca -0.09 -0.89 -0.05 0.00 0.00 0.00 0.00 61.98 60.96 1wxm s VAL 50 Cb -0.03 -1.71 -0.04 0.00 0.00 0.00 0.00 36.38 34.61 1wxm s VAL 50 CO -0.00 0.52 0.07 -0.31 0.00 0.00 0.00 175.10 175.37 1wxm s TYR 51 N 0.89 3.35 -0.05 5.22 2.02 0.11 -0.24 117.35 128.65 1wxm s TYR 51 Ca -0.06 0.31 0.05 0.00 -0.37 0.00 0.00 57.07 57.00 1wxm s TYR 51 Cb -0.15 -1.89 -0.02 0.00 -0.40 0.00 0.00 41.96 39.49 1wxm s TYR 51 CO -0.03 0.53 -0.18 1.03 -1.57 0.00 0.00 175.55 175.33 1wxm s ARG 52 N -0.75 2.45 -0.80 -0.62 0.52 0.15 0.11 118.95 120.01 1wxm s ARG 52 Ca 0.12 -0.78 -0.23 0.00 -0.52 0.00 0.00 55.73 54.32 1wxm s ARG 52 Cb -0.12 -2.28 0.07 0.00 0.52 0.00 0.00 34.95 33.14 1wxm s ARG 52 CO 0.03 0.56 1.18 -0.51 0.02 0.00 0.00 175.30 176.57 1wxm s LEU 53 N -0.58 3.97 -0.09 2.53 2.01 -1.14 -0.03 118.68 125.35 1wxm s LEU 53 Ca 0.08 -1.11 -0.07 0.00 0.01 0.00 0.00 54.13 53.04 1wxm s LEU 53 Cb -0.11 -2.49 -0.02 0.00 0.01 0.00 0.00 46.19 43.58 1wxm s LEU 53 CO 0.01 -1.51 -0.14 -0.38 1.01 0.00 0.00 176.35 175.34 1wxm n ILE 54 N 6.17 0.79 -1.87 -0.59 -0.00 -1.24 -4.69 119.36 117.94 1wxm n ILE 54 Ca 0.10 0.32 -0.09 0.00 -0.00 0.00 0.00 62.75 63.09 1wxm n ILE 54 Cb 0.48 -1.97 0.11 0.00 -0.00 0.00 0.00 39.64 38.25 1wxm n ILE 54 CO 0.00 0.00 0.00 0.29 -0.00 0.00 0.00 176.55 176.84 1wxm n LYS 55 N -3.55 2.56 -0.81 0.38 4.76 -1.26 -4.88 118.16 115.36 1wxm n LYS 55 Ca -0.06 -3.71 0.00 0.00 -2.87 0.00 0.00 58.31 51.67 1wxm n LYS 55 Cb 0.22 -1.91 0.00 0.00 -1.84 0.00 0.00 35.03 31.50 1wxm n LYS 55 CO 0.00 0.00 0.00 0.41 -1.37 0.00 0.00 177.40 176.44 1wxm n GLY 56 N -0.86 0.58 3.25 0.72 0.00 -1.26 -5.04 105.19 102.58 1wxm n GLY 56 Ca 0.31 -0.16 -0.29 0.00 0.00 0.00 0.00 46.02 45.87 1wxm n GLY 56 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1wxm s ARG 57 N -0.45 1.99 -0.56 1.61 0.52 -1.26 -5.06 118.95 115.75 1wxm s ARG 57 Ca 0.00 -0.82 -0.26 0.00 -0.52 0.00 0.00 55.73 54.13 1wxm s ARG 57 Cb 0.00 -1.86 -0.07 0.00 0.52 0.00 0.00 34.95 33.55 1wxm s ARG 57 CO 0.00 0.46 2.30 0.15 0.02 0.00 0.00 175.30 178.23 1wxm s LYS 58 N -0.42 2.14 -0.53 3.54 1.02 -1.26 -3.67 119.74 120.56 1wxm s LYS 58 Ca 0.06 1.12 -0.19 0.00 0.02 0.00 0.00 55.97 56.97 1wxm s LYS 58 Cb -0.10 -4.59 0.07 0.00 -0.52 0.00 0.00 37.83 32.69 1wxm s LYS 58 CO 0.00 -3.32 0.65 0.99 -0.92 0.00 0.00 175.35 172.75 1wxm s THR 59 N 11.92 4.85 0.39 2.17 2.01 0.95 -4.73 115.64 133.20 1wxm s THR 59 Ca 0.91 -0.59 -0.26 0.00 0.31 0.00 0.00 61.69 62.07 1wxm s THR 59 Cb -0.15 -4.35 -0.11 0.00 0.01 0.00 0.00 72.50 67.90 1wxm s THR 59 CO 0.22 -0.89 1.14 0.52 -0.69 0.00 0.00 174.62 174.92 1wxm n VAL 60 N 5.62 2.35 -4.43 3.82 0.31 -1.26 0.30 118.33 125.04 1wxm n VAL 60 Ca -0.07 -0.50 -0.24 0.00 -0.01 0.00 0.00 64.34 63.52 1wxm n VAL 60 Cb 0.45 -1.34 -0.09 0.00 -0.91 0.00 0.00 33.84 31.95 1wxm n VAL 60 CO 0.00 0.00 0.00 0.28 -1.32 0.00 0.00 176.83 175.79 1wxm s THR 61 N -1.19 2.67 0.52 2.52 -1.32 0.66 -4.83 115.64 114.67 1wxm s THR 61 Ca 0.61 -2.22 -0.05 0.00 -1.21 0.00 0.00 61.69 58.82 1wxm s THR 61 Cb -0.56 -2.53 -0.02 0.00 -1.51 0.00 0.00 72.50 67.88 1wxm s THR 61 CO 0.58 -0.34 0.83 0.00 -2.21 0.00 0.00 174.62 173.48 1wxm s ALA 62 N -2.49 3.39 -0.12 11.08 0.00 -1.26 -4.58 121.76 127.78 1wxm s ALA 62 Ca 0.31 -0.63 0.17 0.00 0.00 0.00 0.00 51.96 51.82 1wxm s ALA 62 Cb -0.04 -2.56 -0.16 0.00 0.00 0.00 0.00 23.12 20.37 1wxm s ALA 62 CO 0.17 -0.54 0.73 0.91 0.00 0.00 0.00 175.76 177.03 1wxm n TRP 63 N -2.38 0.85 0.07 0.00 7.02 -1.26 -3.87 117.44 117.87 1wxm n TRP 63 Ca 0.02 0.28 -0.05 0.00 -1.02 0.00 0.00 57.50 56.74 1wxm n TRP 63 Cb 0.56 -1.05 -0.09 0.00 -2.42 0.00 0.00 31.31 28.31 1wxm n TRP 63 CO 0.00 0.00 0.00 -0.44 -2.02 0.00 0.00 177.69 175.23 1wxm h ASP 64 N 0.00 0.00 -1.60 -0.99 5.19 -1.98 -2.84 116.42 114.20 1wxm h ASP 64 Ca -0.19 0.00 -0.43 0.00 -0.62 0.00 0.00 57.03 55.79 1wxm h ASP 64 Cb 1.62 0.00 0.22 0.00 0.18 0.00 0.00 39.33 41.36 1wxm h ASP 64 CO 0.04 0.89 -1.72 0.41 -3.12 0.00 0.00 179.24 175.75 1wxm n THR 65 N -3.31 0.00 -3.55 0.35 -1.04 -1.25 -4.73 114.28 100.75 1wxm n THR 65 Ca -0.00 -0.13 -0.19 0.00 -2.04 0.00 0.00 64.05 61.69 1wxm n THR 65 Cb 0.90 -0.29 -0.01 0.00 -1.82 0.00 0.00 70.33 69.12 1wxm n THR 65 CO 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 175.07 174.43 1wxm s ALA 66 N -2.10 4.18 -1.24 2.41 0.00 -1.26 -2.67 121.76 121.08 1wxm s ALA 66 Ca 0.42 -1.44 0.16 0.00 0.00 0.00 0.00 51.96 51.10 1wxm s ALA 66 Cb -0.00 -1.66 0.47 0.00 0.00 0.00 0.00 23.12 21.93 1wxm s ALA 66 CO 0.60 0.00 1.39 1.51 0.00 0.00 0.00 175.76 179.26 1wxm n ILE 67 N -1.60 1.15 -0.02 0.00 0.13 -1.03 -4.47 119.36 113.53 1wxm n ILE 67 Ca -0.01 -1.07 -0.08 0.00 -1.10 0.00 0.00 62.75 60.49 1wxm n ILE 67 Cb 0.58 0.42 -0.07 0.00 -0.84 0.00 0.00 39.64 39.74 1wxm n ILE 67 CO 0.00 0.00 0.00 0.00 2.80 0.00 0.00 176.55 179.35 1wxm h ALA 68 N 2.94 -0.08 0.00 1.51 0.00 -1.79 -3.35 119.26 118.49 1wxm h ALA 68 Ca 0.00 -0.23 -0.44 0.00 0.00 0.00 0.00 54.91 54.24 1wxm h ALA 68 Cb 0.92 0.03 0.01 0.00 0.00 0.00 0.00 17.79 18.75 1wxm h ALA 68 CO 0.03 -0.11 2.53 -0.35 0.00 0.00 0.00 179.25 181.36 1wxm n PRO 69 N -4.78 2.54 -0.64 0.00 -0.04 -1.26 -3.50 135.00 127.32 1wxm n PRO 69 Ca -0.06 -1.58 0.00 0.00 -0.04 0.00 0.00 63.50 61.82 1wxm n PRO 69 Cb 0.24 -2.46 0.00 0.00 -0.04 0.00 0.00 33.50 31.24 1wxm n PRO 69 CO 0.00 0.00 0.00 1.28 -0.04 0.00 0.00 175.50 176.74 1wxm n LEU 70 N 3.69 0.11 -4.62 1.53 7.99 -1.26 -5.07 117.00 119.37 1wxm n LEU 70 Ca 0.54 -1.15 -0.43 0.00 -0.01 0.00 0.00 56.01 54.97 1wxm n LEU 70 Cb 0.27 0.00 -0.03 0.00 -0.11 0.00 0.00 43.42 43.55 1wxm n LEU 70 CO 0.65 0.38 1.62 -0.62 -1.51 0.00 0.00 177.39 177.92 1wxm s ASP 71 N -1.03 6.01 -0.16 -1.43 2.15 -1.23 -3.92 116.67 117.06 1wxm s ASP 71 Ca 0.04 1.95 -0.03 0.00 0.43 0.00 0.00 52.55 54.95 1wxm s ASP 71 Cb 0.05 -2.52 0.01 0.00 -0.30 0.00 0.00 42.92 40.16 1wxm s ASP 71 CO -0.02 -1.51 0.07 0.61 -0.17 0.00 0.00 175.17 174.14 1wxm n GLY 72 N 5.11 -4.04 0.00 2.66 0.00 -1.26 -5.08 105.19 102.58 1wxm n GLY 72 Ca 0.23 0.53 0.00 0.00 0.00 0.00 0.00 46.02 46.78 1wxm n GLY 72 CO 0.00 0.00 0.00 -1.84 0.00 0.00 0.00 173.32 171.48 1wxm n GLU 73 N 0.69 0.00 -3.71 1.61 -0.00 -1.25 -5.12 120.64 112.85 1wxm n GLU 73 Ca -0.11 0.00 -0.12 0.00 -0.00 0.00 0.00 57.16 56.93 1wxm n GLU 73 Cb 0.17 0.00 -0.11 0.00 -0.00 0.00 0.00 31.44 31.51 1wxm n GLU 73 CO 0.00 0.00 0.00 -1.21 0.00 0.00 0.00 177.13 175.92 1wxm s GLU 74 N -0.25 0.42 -0.11 3.44 0.41 -1.26 -4.46 118.70 116.90 1wxm s GLU 74 Ca 0.00 0.68 0.01 0.00 -0.41 0.00 0.00 54.97 55.26 1wxm s GLU 74 Cb 0.00 0.08 -0.01 0.00 -1.78 0.00 0.00 34.13 32.42 1wxm s GLU 74 CO 0.00 -0.11 -0.16 -0.51 -0.49 0.00 0.00 175.26 173.98 1wxm s LEU 75 N 0.88 2.54 -0.29 1.80 1.43 -1.14 -2.90 118.68 121.01 1wxm s LEU 75 Ca -0.05 -0.38 -0.02 0.00 -1.03 0.00 0.00 54.13 52.64 1wxm s LEU 75 Cb -0.06 -1.55 0.04 0.00 0.03 0.00 0.00 46.19 44.65 1wxm s LEU 75 CO -0.07 0.19 -0.01 -0.63 0.23 0.00 0.00 176.35 176.06 1wxm s ILE 76 N 0.22 3.09 -0.07 -0.59 1.01 0.12 -1.06 121.20 123.91 1wxm s ILE 76 Ca -0.10 -1.19 -0.20 0.00 0.00 0.00 0.00 60.65 59.15 1wxm s ILE 76 Cb -0.16 -2.69 -0.04 0.00 0.01 0.00 0.00 42.46 39.58 1wxm s ILE 76 CO 0.06 0.00 0.56 -0.69 0.00 0.00 0.00 174.94 174.87 1wxm s VAL 77 N 1.31 5.07 0.24 2.92 1.01 0.16 0.07 120.40 131.17 1wxm s VAL 77 Ca -0.03 1.15 -0.02 0.00 0.00 0.00 0.00 61.98 63.08 1wxm s VAL 77 Cb -0.19 -3.90 -0.03 0.00 0.00 0.00 0.00 36.38 32.27 1wxm s VAL 77 CO -0.02 0.34 0.24 -1.61 0.00 0.00 0.00 175.10 174.06 1wxm s GLU 78 N 0.38 1.39 -0.15 2.72 0.41 0.12 -2.64 118.70 120.93 1wxm s GLU 78 Ca 0.30 -1.62 -0.12 0.00 -0.41 0.00 0.00 54.97 53.12 1wxm s GLU 78 Cb -0.17 0.33 -0.05 0.00 -1.78 0.00 0.00 34.13 32.47 1wxm s GLU 78 CO 0.14 -0.50 0.26 0.08 -0.49 0.00 0.00 175.26 174.74 1wxm s VAL 79 N -3.96 5.32 -0.75 2.63 1.01 -1.26 0.31 120.40 123.71 1wxm s VAL 79 Ca 0.35 0.47 -0.26 0.00 0.00 0.00 0.00 61.98 62.55 1wxm s VAL 79 Cb 0.04 -3.58 -0.07 0.00 0.00 0.00 0.00 36.38 32.77 1wxm s VAL 79 CO 0.14 0.44 2.14 -0.76 0.00 0.00 0.00 175.10 177.06 1wxm s LEU 80 N 0.18 3.14 0.31 3.92 1.43 0.10 -3.86 118.68 123.90 1wxm s LEU 80 Ca 0.15 0.02 0.00 0.00 -1.03 0.00 0.00 54.13 53.27 1wxm s LEU 80 Cb -0.13 -2.54 0.00 0.00 0.03 0.00 0.00 46.19 43.55 1wxm s LEU 80 CO 0.03 -3.04 0.00 -0.24 0.23 0.00 0.00 176.35 173.34 1wxm n SER 81 N 15.46 -2.74 -1.67 2.29 2.88 -1.26 -4.86 113.62 123.72 1wxm n SER 81 Ca 0.38 0.60 -0.01 0.00 -1.33 0.00 0.00 58.87 58.51 1wxm n SER 81 Cb 0.48 2.71 -0.01 0.00 -0.75 0.00 0.00 64.21 66.65 1wxm n SER 81 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1wxm n GLY 82 N -1.48 -3.23 0.13 0.46 0.00 -1.25 -4.99 105.19 94.83 1wxm n GLY 82 Ca 0.00 -0.08 -0.16 0.00 0.00 0.00 0.00 46.02 45.78 1wxm n GLY 82 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1wxm h PRO 83 N 0.57 0.33 -5.64 1.61 0.13 -2.00 -3.44 132.00 123.56 1wxm h PRO 83 Ca -0.06 -0.32 -0.58 0.00 -0.87 0.00 0.00 66.00 64.17 1wxm h PRO 83 Cb 0.14 0.08 -0.09 0.00 0.13 0.00 0.00 31.00 31.27 1wxm h PRO 83 CO 0.01 1.00 -0.22 0.45 -0.23 0.00 0.00 178.00 179.01 1wxm s SER 84 N -6.52 6.58 0.52 1.44 0.15 -1.26 -4.93 113.70 109.68 1wxm s SER 84 Ca -0.14 0.69 0.00 0.00 0.70 0.00 0.00 55.95 57.20 1wxm s SER 84 Cb 0.03 -2.24 0.00 0.00 -1.71 0.00 0.00 66.02 62.10 1wxm s SER 84 CO 0.79 0.04 0.00 -1.20 1.20 0.00 0.00 173.24 174.07 1wxm n SER 85 N 3.62 -8.77 0.00 5.45 7.64 -1.26 -5.20 113.62 115.10 1wxm n SER 85 Ca -0.09 1.11 0.00 0.00 1.01 0.00 0.00 58.87 60.90 1wxm n SER 85 Cb 0.52 -4.81 0.00 0.00 -1.01 0.00 0.00 64.21 58.90 1wxm n SER 85 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64