#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3jra s PHE 2 N 0.00 3.70 0.51 2.03 0.40 -1.26 -5.06 117.98 118.30 3jra s PHE 2 Ca 0.00 1.21 -0.20 0.00 -0.60 0.00 0.00 56.93 57.34 3jra s PHE 2 Cb 0.00 -2.60 -0.07 0.00 0.51 0.00 0.00 43.02 40.86 3jra s PHE 2 CO 0.00 0.37 1.09 -1.21 0.70 0.00 0.00 175.22 176.17 3jra s GLU 3 N -0.28 3.57 0.30 0.44 2.02 -1.26 -4.98 118.70 118.52 3jra s GLU 3 Ca 0.31 1.51 -0.29 0.00 0.02 0.00 0.00 54.97 56.52 3jra s GLU 3 Cb -0.18 -2.07 -0.10 0.00 0.10 0.00 0.00 34.13 31.88 3jra s GLU 3 CO 0.17 -0.65 1.17 -1.14 0.02 0.00 0.00 175.26 174.84 3jra s GLN 4 N -3.22 4.53 -0.30 1.61 0.74 -1.26 -5.02 119.66 116.74 3jra s GLN 4 Ca 0.70 1.95 0.02 0.00 0.05 0.00 0.00 55.36 58.08 3jra s GLN 4 Cb -0.21 -3.14 0.08 0.00 1.10 0.00 0.00 33.01 30.85 3jra s GLN 4 CO 0.24 0.07 0.00 0.50 -0.55 0.00 0.00 175.29 175.55 3jra s ARG 5 N -1.58 1.55 0.48 1.67 3.52 -1.26 -5.11 118.95 118.22 3jra s ARG 5 Ca 0.46 -1.48 -0.22 0.00 -0.13 0.00 0.00 55.73 54.37 3jra s ARG 5 Cb -0.35 -2.84 -0.07 0.00 -1.56 0.00 0.00 34.95 30.13 3jra s ARG 5 CO 0.45 -0.80 1.12 0.08 -0.81 0.00 0.00 175.30 175.34 3jra s VAL 6 N 1.15 3.29 0.53 7.11 1.01 -1.26 -4.81 120.40 127.40 3jra s VAL 6 Ca 0.03 0.89 0.31 0.00 0.00 0.00 0.00 61.98 63.22 3jra s VAL 6 Cb -0.19 -3.41 0.49 0.00 0.00 0.00 0.00 36.38 33.27 3jra s VAL 6 CO -0.10 -0.09 1.87 0.78 0.00 0.00 0.00 175.10 177.57 3jra h ASN 7 N 1.75 0.03 -0.90 3.32 4.21 -2.01 0.68 115.58 122.66 3jra h ASN 7 Ca -0.49 0.00 0.15 0.00 1.21 0.00 0.00 56.30 57.17 3jra h ASN 7 Cb 1.25 -0.00 -0.09 0.00 -1.12 0.00 0.00 38.32 38.35 3jra h ASN 7 CO 0.59 0.01 0.50 0.28 -1.29 0.00 0.00 177.43 177.52 3jra h SER 8 N 0.03 0.65 0.36 5.81 0.02 -1.93 -2.84 113.55 115.65 3jra h SER 8 Ca 0.46 0.08 0.00 0.00 -0.84 0.00 0.00 61.79 61.49 3jra h SER 8 Cb 1.77 -0.03 0.00 0.00 0.14 0.00 0.00 62.40 64.28 3jra h SER 8 CO -0.02 0.28 -0.24 0.47 -1.14 0.00 0.00 176.83 176.18 3jra n ASP 9 N -4.81 0.70 0.27 3.07 10.43 0.23 -3.92 116.55 122.53 3jra n ASP 9 Ca 0.18 -0.60 0.15 0.00 2.57 0.00 0.00 54.79 57.09 3jra n ASP 9 Cb 0.44 0.06 0.73 0.00 1.84 0.00 0.00 41.12 44.18 3jra n ASP 9 CO 0.00 0.00 0.00 0.58 -1.07 0.00 0.00 177.20 176.71 3jra h VAL 10 N 0.73 0.31 -3.17 2.53 2.07 -1.45 -3.40 116.25 113.86 3jra h VAL 10 Ca 0.00 -0.58 -0.46 0.00 0.82 0.00 0.00 66.70 66.48 3jra h VAL 10 Cb 0.46 1.44 -0.40 0.00 -1.52 0.00 0.00 31.29 31.26 3jra h VAL 10 CO 0.00 0.09 -0.75 -0.76 0.02 0.00 0.00 177.57 176.16 3jra s LEU 11 N -6.68 0.59 -0.05 2.57 1.43 -1.25 -5.13 118.68 110.16 3jra s LEU 11 Ca -0.01 -0.54 -0.09 0.00 -1.03 0.00 0.00 54.13 52.46 3jra s LEU 11 Cb 0.11 -0.35 0.02 0.00 0.03 0.00 0.00 46.19 46.00 3jra s LEU 11 CO 0.56 -0.31 0.22 0.42 0.23 0.00 0.00 176.35 177.46 3jra s THR 12 N 2.04 0.03 0.04 5.49 -4.23 -1.26 -1.31 115.64 116.44 3jra s THR 12 Ca 0.02 -0.25 0.03 0.00 -1.18 0.00 0.00 61.69 60.31 3jra s THR 12 Cb -0.15 -0.39 -0.04 0.00 1.34 0.00 0.00 72.50 73.26 3jra s THR 12 CO -0.08 -0.13 -0.00 -0.69 -0.54 0.00 0.00 174.62 173.18 3jra s VAL 13 N -0.47 4.08 0.13 2.29 1.01 -0.47 -4.88 120.40 122.09 3jra s VAL 13 Ca -0.06 -0.76 -0.16 0.00 0.00 0.00 0.00 61.98 61.00 3jra s VAL 13 Cb -0.04 -2.87 -0.07 0.00 0.00 0.00 0.00 36.38 33.40 3jra s VAL 13 CO 0.01 0.27 0.56 -0.94 0.00 0.00 0.00 175.10 175.00 3jra s SER 14 N -1.86 6.89 -0.00 3.32 1.04 -1.26 -0.36 113.70 121.47 3jra s SER 14 Ca 0.22 1.13 -0.02 0.00 0.48 0.00 0.00 55.95 57.77 3jra s SER 14 Cb -0.12 -2.31 -0.00 0.00 0.10 0.00 0.00 66.02 63.69 3jra s SER 14 CO 0.13 0.14 0.03 0.42 0.98 0.00 0.00 173.24 174.95 3jra s THR 15 N -1.38 0.05 0.08 2.02 -4.23 0.24 -4.92 115.64 107.50 3jra s THR 15 Ca 0.36 -0.43 -0.29 0.00 -1.18 0.00 0.00 61.69 60.14 3jra s THR 15 Cb -0.16 -0.20 -0.05 0.00 1.34 0.00 0.00 72.50 73.43 3jra s THR 15 CO 0.19 -0.24 0.93 -0.69 -0.54 0.00 0.00 174.62 174.27 3jra s VAL 16 N -0.72 4.62 0.58 2.29 1.01 -1.26 -0.78 120.40 126.14 3jra s VAL 16 Ca -0.08 1.99 0.09 0.00 0.00 0.00 0.00 61.98 63.98 3jra s VAL 16 Cb -0.05 -4.29 0.09 0.00 0.00 0.00 0.00 36.38 32.13 3jra s VAL 16 CO -0.00 0.29 0.74 -0.46 0.00 0.00 0.00 175.10 175.67 3jra n ASN 17 N 3.03 2.27 -0.37 3.32 6.94 -0.95 -4.89 115.26 124.61 3jra n ASN 17 Ca 0.02 -2.63 0.28 0.00 -0.02 0.00 0.00 54.58 52.23 3jra n ASN 17 Cb 0.50 -0.36 0.54 0.00 -2.36 0.00 0.00 39.78 38.10 3jra n ASN 17 CO 0.00 0.00 0.00 0.77 -1.03 0.00 0.00 177.26 177.00 3jra h SER 18 N 0.21 0.41 -0.99 0.53 4.64 -1.97 0.13 113.55 116.50 3jra h SER 18 Ca -0.29 0.14 -0.53 0.00 -0.47 0.00 0.00 61.79 60.63 3jra h SER 18 Cb 1.27 0.09 -0.31 0.00 -0.31 0.00 0.00 62.40 63.15 3jra h SER 18 CO 0.42 -0.07 0.68 0.00 -0.87 0.00 0.00 176.83 176.99 3jra n GLN 19 N -4.79 2.29 -3.89 4.77 3.00 -1.26 -4.92 117.38 112.58 3jra n GLN 19 Ca 0.31 -3.02 -0.26 0.00 -0.01 0.00 0.00 57.00 54.02 3jra n GLN 19 Cb 1.09 -2.18 -0.01 0.00 0.00 0.00 0.00 30.24 29.14 3jra n GLN 19 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.06 176.81 3jra n ASP 20 N -1.12 -1.04 -3.94 1.08 8.00 0.46 -4.96 116.55 115.03 3jra n ASP 20 Ca 0.60 -0.99 -0.28 0.00 0.71 0.00 0.00 54.79 54.83 3jra n ASP 20 Cb 1.57 -3.19 -0.17 0.00 -0.02 0.00 0.00 41.12 39.31 3jra n ASP 20 CO 0.00 0.00 0.00 -1.58 -0.39 0.00 0.00 177.20 175.23 3jra s GLN 21 N -6.42 1.78 0.24 -1.24 2.00 -1.26 -4.88 119.66 109.89 3jra s GLN 21 Ca 0.06 -0.44 -0.30 0.00 -2.00 0.00 0.00 55.36 52.69 3jra s GLN 21 Cb -0.02 -1.88 -0.09 0.00 0.80 0.00 0.00 33.01 31.82 3jra s GLN 21 CO 0.88 -0.30 1.05 0.08 -0.50 0.00 0.00 175.29 176.50 3jra s VAL 22 N 1.61 3.74 -0.03 1.34 1.01 -1.26 -2.23 120.40 124.57 3jra s VAL 22 Ca 0.04 1.69 -0.27 0.00 0.00 0.00 0.00 61.98 63.44 3jra s VAL 22 Cb -0.13 -4.08 0.06 0.00 0.00 0.00 0.00 36.38 32.23 3jra s VAL 22 CO -0.09 0.38 0.60 0.28 0.00 0.00 0.00 175.10 176.26 3jra s THR 23 N -0.95 0.01 0.03 3.92 -1.32 0.04 -4.94 115.64 112.43 3jra s THR 23 Ca 0.45 -0.11 -0.24 0.00 -1.21 0.00 0.00 61.69 60.58 3jra s THR 23 Cb -0.30 -0.92 -0.05 0.00 -1.51 0.00 0.00 72.50 69.72 3jra s THR 23 CO 0.37 -0.06 0.73 -1.10 -2.21 0.00 0.00 174.62 172.35 3jra s GLN 24 N -1.34 4.46 0.10 7.08 -1.52 -1.26 0.82 119.66 128.00 3jra s GLN 24 Ca -0.11 0.99 0.09 0.00 -1.95 0.00 0.00 55.36 54.38 3jra s GLN 24 Cb -0.01 -3.37 -0.03 0.00 -0.22 0.00 0.00 33.01 29.38 3jra s GLN 24 CO 0.08 0.28 -0.22 -1.59 -0.25 0.00 0.00 175.29 173.58 3jra s LYS 25 N 0.00 1.20 0.76 2.91 -2.85 0.51 -4.94 119.74 117.33 3jra s LYS 25 Ca 0.37 -1.17 -0.15 0.00 -1.00 0.00 0.00 55.97 54.02 3jra s LYS 25 Cb -0.20 -1.49 0.00 0.00 -2.06 0.00 0.00 37.83 34.08 3jra s LYS 25 CO 0.22 0.35 0.77 -2.30 0.10 0.00 0.00 175.35 174.49 3jra n PRO 26 N 1.15 0.29 -0.23 1.78 -0.02 -1.26 -1.37 135.00 135.35 3jra n PRO 26 Ca -0.19 0.15 -0.08 0.00 -2.02 0.00 0.00 63.50 61.36 3jra n PRO 26 Cb 0.53 -2.06 0.05 0.00 -0.02 0.00 0.00 33.50 32.00 3jra n PRO 26 CO 0.00 0.00 0.00 1.25 1.98 0.00 0.00 175.50 178.73 3jra h LEU 27 N -0.53 1.05 -0.69 2.45 5.85 -1.40 -2.70 115.31 119.34 3jra h LEU 27 Ca -0.46 -0.26 0.12 0.00 0.84 0.00 0.00 57.88 58.12 3jra h LEU 27 Cb 1.33 -0.28 -0.12 0.00 0.37 0.00 0.00 40.66 41.96 3jra h LEU 27 CO 0.44 1.06 -0.22 0.54 -0.34 0.00 0.00 178.44 179.91 3jra n ARG 28 N -4.20 -0.12 -0.14 1.25 1.74 -1.26 -0.37 116.66 113.56 3jra n ARG 28 Ca 0.04 1.06 -0.04 0.00 -0.77 0.00 0.00 57.85 58.15 3jra n ARG 28 Cb 0.31 -1.58 0.16 0.00 -1.02 0.00 0.00 32.46 30.33 3jra n ARG 28 CO 0.00 0.00 0.00 -0.44 -1.52 0.00 0.00 177.63 175.67 3jra h ASP 29 N 0.00 0.81 -0.61 0.55 3.32 -1.83 0.14 116.42 118.79 3jra h ASP 29 Ca 0.28 -0.16 -0.00 0.00 0.02 0.00 0.00 57.03 57.17 3jra h ASP 29 Cb 0.45 -0.21 -0.03 0.00 0.22 0.00 0.00 39.33 39.76 3jra h ASP 29 CO -0.69 0.81 0.38 0.28 -1.72 0.00 0.00 179.24 178.30 3jra h SER 30 N 0.83 0.73 -0.63 6.45 0.02 -0.78 -1.68 113.55 118.48 3jra h SER 30 Ca 0.18 -0.05 -0.02 0.00 -0.84 0.00 0.00 61.79 61.05 3jra h SER 30 Cb 0.34 -0.18 -0.03 0.00 0.14 0.00 0.00 62.40 62.67 3jra h SER 30 CO 0.00 0.56 0.30 0.58 -1.14 0.00 0.00 176.83 177.13 3jra h VAL 31 N 0.83 1.22 0.31 2.27 2.07 -0.36 -1.37 116.25 121.22 3jra h VAL 31 Ca 0.22 -0.63 -0.01 0.00 0.82 0.00 0.00 66.70 67.10 3jra h VAL 31 Cb -0.04 0.47 -0.01 0.00 -1.52 0.00 0.00 31.29 30.19 3jra h VAL 31 CO -0.04 0.26 -0.26 0.11 0.02 0.00 0.00 177.57 177.66 3jra h LYS 32 N 0.87 -0.53 -0.98 1.57 1.57 -0.50 -2.76 116.57 115.81 3jra h LYS 32 Ca 0.22 0.04 0.35 0.00 -1.87 0.00 0.00 60.65 59.38 3jra h LYS 32 Cb 0.13 0.12 -0.17 0.00 0.08 0.00 0.00 32.23 32.39 3jra h LYS 32 CO -0.03 -0.35 0.43 0.37 -0.57 0.00 0.00 179.45 179.30 3jra h GLN 33 N -0.55 0.12 -0.24 3.15 4.15 -1.27 0.13 115.11 120.60 3jra h GLN 33 Ca -0.04 -0.01 -0.06 0.00 0.77 0.00 0.00 58.65 59.31 3jra h GLN 33 Cb 0.46 -0.03 -0.01 0.00 0.21 0.00 0.00 27.48 28.11 3jra h GLN 33 CO -0.00 0.08 -0.13 0.00 -1.93 0.00 0.00 178.83 176.85 3jra h ALA 34 N 1.93 1.34 0.00 3.38 0.00 -0.97 -0.97 119.26 123.97 3jra h ALA 34 Ca 0.74 -0.25 -0.07 0.00 0.00 0.00 0.00 54.91 55.33 3jra h ALA 34 Cb 1.79 -0.12 -0.01 0.00 0.00 0.00 0.00 17.79 19.45 3jra h ALA 34 CO -0.73 0.45 -0.39 -0.07 0.00 0.00 0.00 179.25 178.50 3jra h LEU 35 N 0.37 0.00 -0.95 0.00 3.38 -0.56 -1.44 115.31 116.10 3jra h LEU 35 Ca 0.07 -0.76 0.29 0.00 0.09 0.00 0.00 57.88 57.57 3jra h LEU 35 Cb 0.45 0.00 -0.15 0.00 0.09 0.00 0.00 40.66 41.05 3jra h LEU 35 CO 0.03 1.11 0.35 0.50 0.09 0.00 0.00 178.44 180.52 3jra h LYS 36 N -1.00 0.18 -0.13 1.13 3.64 -1.00 0.69 116.57 120.08 3jra h LYS 36 Ca -0.11 -0.01 -0.22 0.00 -1.27 0.00 0.00 60.65 59.04 3jra h LYS 36 Cb 1.02 -0.04 0.01 0.00 -0.41 0.00 0.00 32.23 32.81 3jra h LYS 36 CO -0.06 0.12 -0.78 -0.97 -2.27 0.00 0.00 179.45 175.48 3jra h ASN 37 N 0.19 0.85 -0.55 4.20 -1.24 -1.26 -2.89 115.58 114.87 3jra h ASN 37 Ca 0.65 -0.56 -0.10 0.00 0.71 0.00 0.00 56.30 57.00 3jra h ASN 37 Cb 1.45 -0.25 -0.02 0.00 0.73 0.00 0.00 38.32 40.23 3jra h ASN 37 CO -0.69 1.35 -0.03 0.22 -1.29 0.00 0.00 177.43 176.99 3jra h TYR 38 N 0.48 1.11 0.30 0.67 5.03 0.82 -2.71 116.97 122.67 3jra h TYR 38 Ca -0.05 -0.20 -0.01 0.00 2.58 0.00 0.00 58.73 61.05 3jra h TYR 38 Cb 1.40 -0.29 0.00 0.00 1.55 0.00 0.00 36.73 39.40 3jra h TYR 38 CO 0.08 1.00 -0.15 0.74 -1.32 0.00 0.00 178.16 178.51 3jra h PHE 39 N 0.92 -0.38 -1.12 -3.82 0.04 0.06 -2.82 116.94 109.82 3jra h PHE 39 Ca 0.16 -0.01 0.36 0.00 2.80 0.00 0.00 57.97 61.28 3jra h PHE 39 Cb 0.58 0.13 -0.14 0.00 2.20 0.00 0.00 35.95 38.72 3jra h PHE 39 CO 0.04 -0.11 0.68 0.00 -0.60 0.00 0.00 178.31 178.33 3jra h ALA 40 N 0.01 2.30 0.00 2.45 0.00 -1.41 1.10 119.26 123.71 3jra h ALA 40 Ca -0.04 0.15 0.00 0.00 0.00 0.00 0.00 54.91 55.02 3jra h ALA 40 Cb 0.44 0.17 0.00 0.00 0.00 0.00 0.00 17.79 18.40 3jra h ALA 40 CO 0.07 -0.90 0.00 1.96 0.00 0.00 0.00 179.25 180.38 3jra h GLN 41 N 0.22 0.00 -0.16 0.00 7.50 -1.42 -3.37 115.11 117.88 3jra h GLN 41 Ca 0.75 0.00 -0.12 0.00 0.50 0.00 0.00 58.65 59.79 3jra h GLN 41 Cb 2.02 0.00 0.00 0.00 0.05 0.00 0.00 27.48 29.55 3jra h GLN 41 CO -0.50 0.00 -0.35 1.25 -1.50 0.00 0.00 178.83 177.73 3jra h LEU 42 N 0.00 0.59 -2.09 1.46 5.85 0.15 -3.48 115.31 117.79 3jra h LEU 42 Ca 0.00 -0.56 -0.47 0.00 0.84 0.00 0.00 57.88 57.68 3jra h LEU 42 Cb 0.86 -0.17 -0.01 0.00 0.37 0.00 0.00 40.66 41.71 3jra h LEU 42 CO 0.00 1.04 -0.88 0.59 -0.34 0.00 0.00 178.44 178.85 3jra n ASN 43 N -4.32 -1.21 0.00 1.25 5.03 -1.22 -2.06 115.26 112.73 3jra n ASN 43 Ca -0.06 -0.97 0.00 0.00 0.87 0.00 0.00 54.58 54.41 3jra n ASN 43 Cb 0.51 -3.29 0.00 0.00 -1.02 0.00 0.00 39.78 35.98 3jra n ASN 43 CO 0.00 0.00 0.00 0.61 -1.83 0.00 0.00 177.26 176.04 3jra n GLY 44 N -1.86 2.36 3.77 7.41 0.00 -1.26 -5.02 105.19 110.58 3jra n GLY 44 Ca -0.28 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.33 3jra n GLY 44 CO 0.00 0.00 0.00 1.62 0.00 0.00 0.00 173.32 174.94 3jra s GLN 45 N -0.39 4.10 0.25 1.61 2.00 -0.87 -4.99 119.66 121.37 3jra s GLN 45 Ca 0.00 2.60 -0.09 0.00 -2.00 0.00 0.00 55.36 55.87 3jra s GLN 45 Cb 0.00 -2.99 -0.07 0.00 0.80 0.00 0.00 33.01 30.75 3jra s GLN 45 CO 0.00 -0.60 0.57 0.16 -0.50 0.00 0.00 175.29 174.92 3jra s ASP 46 N 0.16 6.61 0.14 6.67 -4.77 -1.26 -4.99 116.67 119.23 3jra s ASP 46 Ca 0.58 0.93 0.10 0.00 -3.30 0.00 0.00 52.55 50.86 3jra s ASP 46 Cb -0.48 -2.23 -0.04 0.00 -1.09 0.00 0.00 42.92 39.08 3jra s ASP 46 CO 0.57 -0.11 -0.25 -0.69 0.70 0.00 0.00 175.17 175.40 3jra s VAL 47 N -1.88 2.12 0.00 2.11 1.01 -1.26 -5.05 120.40 117.45 3jra s VAL 47 Ca 0.48 -1.76 0.00 0.00 0.00 0.00 0.00 61.98 60.69 3jra s VAL 47 Cb -0.11 -1.90 0.00 0.00 0.00 0.00 0.00 36.38 34.37 3jra s VAL 47 CO 0.22 -0.00 0.00 -0.46 0.00 0.00 0.00 175.10 174.86 3jra n ASN 48 N 0.81 0.76 -0.76 3.32 2.04 -1.26 -4.92 115.26 115.26 3jra n ASN 48 Ca -0.17 0.00 0.08 0.00 -0.44 0.00 0.00 54.58 54.05 3jra n ASN 48 Cb 0.54 0.08 0.12 0.00 -2.53 0.00 0.00 39.78 37.99 3jra n ASN 48 CO 0.00 0.00 0.00 -0.90 -0.44 0.00 0.00 177.26 175.92 3jra n ASP 49 N -0.72 2.72 -0.59 0.53 5.75 -1.26 -4.80 116.55 118.17 3jra n ASP 49 Ca 0.00 -1.80 0.47 0.00 -0.01 0.00 0.00 54.79 53.45 3jra n ASP 49 Cb 0.08 -0.12 0.75 0.00 -1.03 0.00 0.00 41.12 40.79 3jra n ASP 49 CO 0.00 0.00 0.00 0.25 -0.11 0.00 0.00 177.20 177.34 3jra h LEU 50 N 3.12 0.11 0.66 -2.12 5.85 -1.98 0.20 115.31 121.13 3jra h LEU 50 Ca 0.00 0.08 -0.03 0.00 0.84 0.00 0.00 57.88 58.77 3jra h LEU 50 Cb 0.74 0.09 0.01 0.00 0.37 0.00 0.00 40.66 41.86 3jra h LEU 50 CO 0.00 -0.14 -0.31 0.22 -0.34 0.00 0.00 178.44 177.86 3jra h TYR 51 N 0.00 -0.82 -0.69 1.25 3.20 -2.00 -1.50 116.97 116.42 3jra h TYR 51 Ca 0.92 -0.02 0.14 0.00 3.14 0.00 0.00 58.73 62.91 3jra h TYR 51 Cb 3.30 0.27 -0.10 0.00 1.54 0.00 0.00 36.73 41.74 3jra h TYR 51 CO -0.00 -0.51 0.18 1.49 -1.64 0.00 0.00 178.16 177.68 3jra h GLU 52 N -1.15 0.29 -0.28 1.82 4.57 -1.03 0.25 114.58 119.04 3jra h GLU 52 Ca -0.09 -0.02 0.06 0.00 -1.18 0.00 0.00 59.36 58.14 3jra h GLU 52 Cb 0.67 -0.06 -0.08 0.00 -0.16 0.00 0.00 28.75 29.12 3jra h GLU 52 CO 0.15 0.19 -0.33 1.25 -1.18 0.00 0.00 179.01 179.09 3jra h LEU 53 N 0.30 -1.07 0.27 1.64 5.85 -1.36 0.13 115.31 121.07 3jra h LEU 53 Ca 0.38 0.17 -0.01 0.00 0.84 0.00 0.00 57.88 59.26 3jra h LEU 53 Cb 0.60 0.48 0.00 0.00 0.37 0.00 0.00 40.66 42.11 3jra h LEU 53 CO -0.45 -0.34 -0.13 0.58 -0.34 0.00 0.00 178.44 177.75 3jra h VAL 54 N -0.32 0.76 -0.50 1.05 2.07 -0.05 -2.70 116.25 116.56 3jra h VAL 54 Ca 0.13 -0.22 0.10 0.00 0.82 0.00 0.00 66.70 67.54 3jra h VAL 54 Cb 0.54 0.89 -0.10 0.00 -1.52 0.00 0.00 31.29 31.10 3jra h VAL 54 CO -0.46 0.05 -0.18 0.25 0.02 0.00 0.00 177.57 177.26 3jra h LEU 55 N -0.48 -0.62 -1.34 2.57 5.85 -0.37 -0.64 115.31 120.28 3jra h LEU 55 Ca -0.04 0.17 0.03 0.00 0.84 0.00 0.00 57.88 58.88 3jra h LEU 55 Cb 0.36 0.37 -0.04 0.00 0.37 0.00 0.00 40.66 41.72 3jra h LEU 55 CO 0.06 -0.21 0.47 0.00 -0.34 0.00 0.00 178.44 178.42 3jra h ALA 56 N 1.36 1.58 -0.29 1.25 0.00 -0.71 0.44 119.26 122.90 3jra h ALA 56 Ca 0.24 -0.04 -0.12 0.00 0.00 0.00 0.00 54.91 54.99 3jra h ALA 56 Cb 0.43 -0.25 -0.01 0.00 0.00 0.00 0.00 17.79 17.96 3jra h ALA 56 CO -0.54 0.36 -0.31 1.49 0.00 0.00 0.00 179.25 180.24 3jra h GLU 57 N 0.87 0.60 0.10 0.00 4.57 -0.82 -3.18 114.58 116.72 3jra h GLU 57 Ca 0.28 -0.26 -0.23 0.00 -1.18 0.00 0.00 59.36 57.96 3jra h GLU 57 Cb 0.03 -0.02 -0.00 0.00 -0.16 0.00 0.00 28.75 28.60 3jra h GLU 57 CO -0.08 0.84 -1.18 -0.24 -1.18 0.00 0.00 179.01 177.17 3jra h VAL 58 N 0.51 1.16 -0.32 0.32 3.04 -0.23 -3.39 116.25 117.34 3jra h VAL 58 Ca 0.06 -2.39 0.03 0.00 -1.01 0.00 0.00 66.70 63.39 3jra h VAL 58 Cb 0.79 2.79 -0.03 0.00 -2.01 0.00 0.00 31.29 32.83 3jra h VAL 58 CO 0.06 0.65 0.15 -0.33 -1.01 0.00 0.00 177.57 177.10 3jra h GLU 59 N -0.45 0.31 -0.31 4.17 5.08 -0.26 -2.93 114.58 120.19 3jra h GLU 59 Ca -0.26 -0.02 0.03 0.00 -1.00 0.00 0.00 59.36 58.11 3jra h GLU 59 Cb 1.62 -0.07 -0.04 0.00 0.50 0.00 0.00 28.75 30.76 3jra h GLU 59 CO 0.04 0.20 -0.24 1.96 -1.00 0.00 0.00 179.01 179.97 3jra h GLN 60 N 0.32 -0.07 -0.72 2.33 4.20 -1.73 -0.29 115.11 119.14 3jra h GLN 60 Ca 0.14 0.00 0.15 0.00 0.06 0.00 0.00 58.65 59.00 3jra h GLN 60 Cb 0.06 0.02 -0.13 0.00 0.30 0.00 0.00 27.48 27.73 3jra h GLN 60 CO -0.11 -0.05 -0.14 -1.35 -0.67 0.00 0.00 178.83 176.52 3jra h PRO 61 N -0.07 0.02 0.33 1.46 0.11 -1.74 0.30 132.00 132.41 3jra h PRO 61 Ca 0.05 -0.00 -0.01 0.00 0.11 0.00 0.00 66.00 66.15 3jra h PRO 61 Cb 0.20 -0.00 -0.00 0.00 0.11 0.00 0.00 31.00 31.31 3jra h PRO 61 CO -0.33 0.01 -0.22 1.25 -0.21 0.00 0.00 178.00 178.51 3jra h LEU 62 N 0.02 -0.55 -0.62 2.35 5.85 -1.18 0.51 115.31 121.68 3jra h LEU 62 Ca 0.36 0.03 0.10 0.00 0.84 0.00 0.00 57.88 59.22 3jra h LEU 62 Cb 0.57 0.17 -0.12 0.00 0.37 0.00 0.00 40.66 41.65 3jra h LEU 62 CO -0.72 -0.32 -0.36 -0.07 -0.34 0.00 0.00 178.44 176.63 3jra h LEU 63 N -0.51 -1.25 -0.34 2.25 3.38 -0.85 0.90 115.31 118.89 3jra h LEU 63 Ca -0.04 0.24 0.06 0.00 0.09 0.00 0.00 57.88 58.22 3jra h LEU 63 Cb 0.42 0.61 -0.08 0.00 0.09 0.00 0.00 40.66 41.69 3jra h LEU 63 CO 0.03 -0.31 -0.48 -0.78 0.09 0.00 0.00 178.44 176.99 3jra h ASP 64 N -0.16 -1.58 0.09 -0.43 1.82 -0.15 0.39 116.42 116.40 3jra h ASP 64 Ca 0.23 0.22 -0.15 0.00 -0.39 0.00 0.00 57.03 56.94 3jra h ASP 64 Cb 0.56 0.66 -0.01 0.00 0.68 0.00 0.00 39.33 41.22 3jra h ASP 64 CO -0.71 -0.40 -0.54 -0.03 -1.61 0.00 0.00 179.24 175.96 3jra h MET 65 N -0.40 0.48 -0.44 0.28 4.05 0.12 -2.16 114.93 116.85 3jra h MET 65 Ca 0.10 -0.30 -0.08 0.00 -0.28 0.00 0.00 59.70 59.14 3jra h MET 65 Cb 0.61 0.03 -0.02 0.00 -0.80 0.00 0.00 31.60 31.42 3jra h MET 65 CO -0.54 0.89 -0.04 0.28 0.23 0.00 0.00 176.91 177.73 3jra h VAL 66 N 0.37 1.27 -0.15 -5.77 2.07 -0.56 -2.27 116.25 111.21 3jra h VAL 66 Ca 0.01 -1.12 -0.07 0.00 0.82 0.00 0.00 66.70 66.34 3jra h VAL 66 Cb 1.06 1.10 -0.01 0.00 -1.52 0.00 0.00 31.29 31.91 3jra h VAL 66 CO 0.10 0.38 -0.22 0.24 0.02 0.00 0.00 177.57 178.09 3jra h MET 67 N 0.65 0.27 -0.56 1.57 2.07 -0.70 0.20 114.93 118.43 3jra h MET 67 Ca 0.12 -0.08 -0.08 0.00 -2.07 0.00 0.00 59.70 57.59 3jra h MET 67 Cb 0.56 -0.03 -0.02 0.00 -1.87 0.00 0.00 31.60 30.24 3jra h MET 67 CO 0.03 0.49 0.05 1.96 1.07 0.00 0.00 176.91 180.51 3jra h GLN 68 N 0.25 0.96 -0.04 1.72 4.20 -1.28 0.15 115.11 121.07 3jra h GLN 68 Ca 0.04 -0.28 -0.00 0.00 0.06 0.00 0.00 58.65 58.47 3jra h GLN 68 Cb 0.53 -0.10 -0.00 0.00 0.30 0.00 0.00 27.48 28.21 3jra h GLN 68 CO 0.04 0.94 0.02 -0.92 -0.67 0.00 0.00 178.83 178.24 3jra h TYR 69 N 0.85 0.05 -0.06 2.96 3.20 -0.77 -2.22 116.97 120.98 3jra h TYR 69 Ca 0.17 -0.00 0.00 0.00 3.14 0.00 0.00 58.73 62.03 3jra h TYR 69 Cb 0.47 -0.02 0.00 0.00 1.54 0.00 0.00 36.73 38.73 3jra h TYR 69 CO 0.03 0.11 0.00 0.25 -1.64 0.00 0.00 178.16 176.92 3jra n THR 70 N -5.02 0.08 -3.82 1.81 -2.24 -0.01 -4.91 114.28 100.17 3jra n THR 70 Ca -0.06 -0.14 -0.26 0.00 -2.27 0.00 0.00 64.05 61.31 3jra n THR 70 Cb 0.07 -0.02 0.03 0.00 -2.10 0.00 0.00 70.33 68.31 3jra n THR 70 CO 0.00 0.00 0.00 0.54 -0.57 0.00 0.00 175.07 175.04 3jra n ARG 71 N -0.35 -5.29 -0.27 -0.78 1.74 0.06 -1.62 116.66 110.15 3jra n ARG 71 Ca 0.15 0.61 0.00 0.00 -0.77 0.00 0.00 57.85 57.84 3jra n ARG 71 Cb 0.18 -5.35 0.00 0.00 -1.02 0.00 0.00 32.46 26.27 3jra n ARG 71 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 3jra n GLY 72 N -1.66 0.89 3.58 -0.13 0.00 0.30 -5.02 105.19 103.14 3jra n GLY 72 Ca -0.11 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.48 3jra n GLY 72 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 173.32 173.53 3jra s ASN 73 N -2.94 6.52 0.04 1.61 2.47 -0.64 -4.90 114.94 117.09 3jra s ASN 73 Ca 0.00 0.21 -0.21 0.00 0.42 0.00 0.00 52.86 53.28 3jra s ASN 73 Cb 0.00 -2.53 -0.14 0.00 -1.45 0.00 0.00 41.25 37.13 3jra s ASN 73 CO 0.00 -1.32 1.36 1.56 -3.72 0.00 0.00 177.10 174.98 3jra h GLN 74 N 9.35 0.32 -0.69 0.43 4.20 -1.95 -1.74 115.11 125.03 3jra h GLN 74 Ca -0.24 -0.16 0.13 0.00 0.06 0.00 0.00 58.65 58.44 3jra h GLN 74 Cb 1.06 0.00 -0.09 0.00 0.30 0.00 0.00 27.48 28.75 3jra h GLN 74 CO 1.14 0.69 0.24 1.15 -0.67 0.00 0.00 178.83 181.37 3jra h THR 75 N -0.05 0.67 0.34 -0.54 2.02 -1.96 -0.10 112.91 113.29 3jra h THR 75 Ca 0.03 -0.13 -0.02 0.00 0.77 0.00 0.00 66.41 67.06 3jra h THR 75 Cb 0.61 0.25 0.00 0.00 -1.74 0.00 0.00 68.15 67.28 3jra h THR 75 CO 0.03 0.07 -0.16 0.03 0.37 0.00 0.00 175.52 175.86 3jra h ARG 76 N 0.38 -0.44 -0.25 6.66 3.08 -1.95 -2.78 114.38 119.09 3jra h ARG 76 Ca 0.37 0.03 0.04 0.00 0.07 0.00 0.00 59.98 60.49 3jra h ARG 76 Cb 0.54 0.10 -0.07 0.00 0.08 0.00 0.00 29.97 30.62 3jra h ARG 76 CO -0.39 -0.14 -0.53 0.00 -1.07 0.00 0.00 179.97 177.83 3jra h ALA 77 N -0.19 -0.81 -0.24 0.04 0.00 -0.78 -0.42 119.26 116.87 3jra h ALA 77 Ca -0.05 -0.03 0.07 0.00 0.00 0.00 0.00 54.91 54.91 3jra h ALA 77 Cb 0.50 1.03 -0.01 0.00 0.00 0.00 0.00 17.79 19.31 3jra h ALA 77 CO 0.08 -1.06 0.18 0.00 0.00 0.00 0.00 179.25 178.45 3jra h ALA 78 N -0.13 2.16 -0.03 0.00 0.00 -1.11 0.25 119.26 120.39 3jra h ALA 78 Ca 0.06 -0.01 -0.04 0.00 0.00 0.00 0.00 54.91 54.92 3jra h ALA 78 Cb 0.64 0.02 0.00 0.00 0.00 0.00 0.00 17.79 18.45 3jra h ALA 78 CO -0.50 -0.30 -0.14 1.25 0.00 0.00 0.00 179.25 179.56 3jra h LEU 79 N 0.00 0.17 -0.65 0.00 6.46 -0.90 -1.37 115.31 119.02 3jra h LEU 79 Ca 0.11 -0.65 -0.03 0.00 -0.12 0.00 0.00 57.88 57.19 3jra h LEU 79 Cb 0.47 -0.05 -0.00 0.00 -0.73 0.00 0.00 40.66 40.35 3jra h LEU 79 CO -0.00 0.80 -0.13 0.00 -0.62 0.00 0.00 178.44 178.48 3jra h MET 80 N -0.44 0.00 0.00 1.25 -0.00 -0.23 -2.47 114.93 113.03 3jra h MET 80 Ca -0.01 0.00 -0.02 0.00 -0.00 0.00 0.00 59.70 59.67 3jra h MET 80 Cb 0.79 0.00 -0.00 0.00 -0.00 0.00 0.00 31.60 32.39 3jra h MET 80 CO 0.03 0.13 -0.12 0.52 -0.00 0.00 0.00 176.91 177.48 3jra h MET 81 N 0.00 0.00 0.00 -0.10 2.86 -0.59 -3.48 114.93 113.62 3jra h MET 81 Ca -0.00 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.64 3jra h MET 81 Cb 0.87 0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.53 3jra h MET 81 CO 0.02 0.12 0.00 0.41 1.06 0.00 0.00 176.91 178.51 3jra n GLY 82 N 1.07 0.40 3.50 8.32 0.00 -0.66 -5.06 105.19 112.75 3jra n GLY 82 Ca 0.03 -0.98 -0.24 0.00 0.00 0.00 0.00 46.02 44.83 3jra n GLY 82 CO 0.00 0.00 0.00 -0.26 0.00 0.00 0.00 173.32 173.06 3jra s ILE 83 N -2.00 2.18 0.53 -0.61 -4.36 -0.61 -5.04 121.20 111.30 3jra s ILE 83 Ca 0.00 -2.25 -0.21 0.00 -0.26 0.00 0.00 60.65 57.93 3jra s ILE 83 Cb 0.00 -2.49 -0.06 0.00 1.25 0.00 0.00 42.46 41.15 3jra s ILE 83 CO 0.00 -0.29 1.13 -3.20 0.24 0.00 0.00 174.94 172.82 3jra n ASN 84 N -0.69 1.64 0.07 4.36 4.05 -1.26 -4.42 115.26 119.01 3jra n ASN 84 Ca -0.05 0.94 0.01 0.00 0.45 0.00 0.00 54.58 55.93 3jra n ASN 84 Cb 0.62 -1.45 0.35 0.00 1.23 0.00 0.00 39.78 40.53 3jra n ASN 84 CO 0.00 0.00 0.00 -0.09 -3.05 0.00 0.00 177.26 174.12 3jra h ARG 85 N 1.16 0.36 -0.17 1.20 2.43 -1.94 -2.56 114.38 114.85 3jra h ARG 85 Ca -0.48 -0.08 -0.14 0.00 -0.81 0.00 0.00 59.98 58.46 3jra h ARG 85 Cb 1.33 -0.05 -0.01 0.00 -0.42 0.00 0.00 29.97 30.82 3jra h ARG 85 CO 0.55 0.46 -0.50 0.78 -1.51 0.00 0.00 179.97 179.74 3jra h GLY 86 N 0.78 0.51 0.76 2.80 0.00 -2.00 -2.50 103.07 103.43 3jra h GLY 86 Ca 0.07 -0.56 -0.17 0.00 0.00 0.00 0.00 47.33 46.67 3jra h GLY 86 CO 0.02 0.51 -0.69 -0.91 0.00 0.00 0.00 176.54 175.47 3jra h THR 87 N 0.37 1.45 -0.94 4.70 1.35 -1.91 -2.33 112.91 115.60 3jra h THR 87 Ca 0.02 -2.24 0.24 0.00 -0.55 0.00 0.00 66.41 63.88 3jra h THR 87 Cb 1.01 2.80 -0.13 0.00 -1.73 0.00 0.00 68.15 70.10 3jra h THR 87 CO 0.09 0.64 0.48 0.25 -0.25 0.00 0.00 175.52 176.73 3jra h LEU 88 N -0.18 0.46 -0.13 3.87 5.85 -1.48 0.43 115.31 124.13 3jra h LEU 88 Ca -0.10 0.15 -0.01 0.00 0.84 0.00 0.00 57.88 58.77 3jra h LEU 88 Cb 1.43 0.10 -0.01 0.00 0.37 0.00 0.00 40.66 42.56 3jra h LEU 88 CO 0.13 0.02 0.06 -0.09 -0.34 0.00 0.00 178.44 178.21 3jra h ARG 89 N 0.45 0.18 0.10 1.25 2.43 -1.42 -0.98 114.38 116.38 3jra h ARG 89 Ca 0.61 -0.03 0.02 0.00 -0.81 0.00 0.00 59.98 59.77 3jra h ARG 89 Cb 1.19 -0.03 -0.03 0.00 -0.42 0.00 0.00 29.97 30.67 3jra h ARG 89 CO -0.52 0.26 -0.25 -0.22 -1.51 0.00 0.00 179.97 177.73 3jra h LYS 90 N 0.06 -0.43 -0.52 0.20 3.64 0.22 -0.95 116.57 118.78 3jra h LYS 90 Ca 0.04 0.03 0.05 0.00 -1.27 0.00 0.00 60.65 59.50 3jra h LYS 90 Cb 0.14 0.10 -0.05 0.00 -0.41 0.00 0.00 32.23 32.02 3jra h LYS 90 CO -0.00 -0.29 0.27 0.87 -2.27 0.00 0.00 179.45 178.03 3jra h LYS 91 N -0.45 0.50 -0.85 1.90 1.57 -0.40 -0.98 116.57 117.86 3jra h LYS 91 Ca 0.04 -0.03 0.01 0.00 -1.87 0.00 0.00 60.65 58.79 3jra h LYS 91 Cb 0.48 -0.11 -0.04 0.00 0.08 0.00 0.00 32.23 32.64 3jra h LYS 91 CO -0.16 0.33 0.56 -0.07 -0.57 0.00 0.00 179.45 179.55 3jra h LEU 92 N 0.52 0.97 -0.19 2.94 3.38 -0.81 -1.64 115.31 120.48 3jra h LEU 92 Ca 0.23 -0.02 -0.03 0.00 0.09 0.00 0.00 57.88 58.14 3jra h LEU 92 Cb 0.14 -0.24 -0.01 0.00 0.09 0.00 0.00 40.66 40.64 3jra h LEU 92 CO -0.16 0.70 -0.02 0.50 0.09 0.00 0.00 178.44 179.56 3jra h LYS 93 N 1.15 0.35 -0.59 1.13 3.64 -0.69 0.13 116.57 121.68 3jra h LYS 93 Ca 0.31 -0.12 0.12 0.00 -1.27 0.00 0.00 60.65 59.69 3jra h LYS 93 Cb -0.13 -0.03 -0.10 0.00 -0.41 0.00 0.00 32.23 31.56 3jra h LYS 93 CO -0.07 0.57 -0.01 -0.22 -2.27 0.00 0.00 179.45 177.45 3jra h LYS 94 N 0.09 0.10 -0.82 1.90 3.64 -0.51 -1.72 116.57 119.25 3jra h LYS 94 Ca 0.05 -0.01 -0.08 0.00 -1.27 0.00 0.00 60.65 59.35 3jra h LYS 94 Cb 0.43 -0.02 -0.05 0.00 -0.41 0.00 0.00 32.23 32.18 3jra h LYS 94 CO 0.01 0.07 0.10 0.66 -2.27 0.00 0.00 179.45 178.02 3jra n TYR 95 N -5.28 1.35 -2.60 1.91 4.01 -0.68 -4.89 117.16 110.98 3jra n TYR 95 Ca 0.08 -0.64 -0.18 0.00 -0.16 0.00 0.00 57.90 57.00 3jra n TYR 95 Cb 0.34 -0.42 -0.00 0.00 -0.31 0.00 0.00 39.34 38.94 3jra n TYR 95 CO 0.00 0.00 0.00 0.41 -0.46 0.00 0.00 176.86 176.81 3jra n GLY 96 N 0.15 -0.50 3.38 2.72 0.00 -0.65 -4.91 105.19 105.39 3jra n GLY 96 Ca 0.21 0.03 -0.45 0.00 0.00 0.00 0.00 46.02 45.81 3jra n GLY 96 CO 0.00 0.00 0.00 1.06 0.00 0.00 0.00 173.32 174.38 3jra s MET 97 N -5.23 4.08 0.00 1.61 -1.94 0.44 -5.03 119.30 113.23 3jra s MET 97 Ca 0.08 -2.89 0.00 0.00 -1.71 0.00 0.00 55.69 51.17 3jra s MET 97 Cb -0.04 -4.70 0.00 0.00 2.01 0.00 0.00 34.83 32.10 3jra s MET 97 CO 0.10 -1.42 0.00 0.09 -0.01 0.00 0.00 175.02 173.78