#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3jrh s PHE 2 N 0.00 3.70 0.37 2.03 2.99 -1.26 -5.07 117.98 120.75 3jrh s PHE 2 Ca 0.00 0.95 -0.22 0.00 0.00 0.00 0.00 56.93 57.66 3jrh s PHE 2 Cb 0.00 -2.29 -0.10 0.00 0.00 0.00 0.00 43.02 40.63 3jrh s PHE 2 CO 0.00 0.61 0.91 -1.21 -0.00 0.00 0.00 175.22 175.53 3jrh s GLU 3 N -0.93 4.32 0.26 0.44 2.02 -1.26 -4.99 118.70 118.57 3jrh s GLU 3 Ca 0.23 1.13 -0.30 0.00 0.02 0.00 0.00 54.97 56.05 3jrh s GLU 3 Cb -0.16 -2.46 -0.10 0.00 0.10 0.00 0.00 34.13 31.51 3jrh s GLU 3 CO 0.12 0.12 1.36 -1.14 0.02 0.00 0.00 175.26 175.74 3jrh s GLN 4 N -2.71 4.33 -0.28 1.61 0.74 -1.26 -5.00 119.66 117.09 3jrh s GLN 4 Ca 0.56 2.21 0.02 0.00 0.05 0.00 0.00 55.36 58.20 3jrh s GLN 4 Cb -0.13 -3.12 0.06 0.00 1.10 0.00 0.00 33.01 30.93 3jrh s GLN 4 CO 0.17 -0.30 -0.07 0.50 -0.55 0.00 0.00 175.29 175.05 3jrh s ARG 5 N -0.77 2.20 0.73 1.67 3.52 -1.26 -5.11 118.95 119.94 3jrh s ARG 5 Ca 0.55 -1.39 -0.11 0.00 -0.13 0.00 0.00 55.73 54.65 3jrh s ARG 5 Cb -0.40 -2.99 0.03 0.00 -1.56 0.00 0.00 34.95 30.03 3jrh s ARG 5 CO 0.45 -0.62 1.07 0.14 -0.81 0.00 0.00 175.30 175.53 3jrh s VAL 6 N 1.11 3.72 0.28 7.11 -7.23 -1.26 -4.88 120.40 119.26 3jrh s VAL 6 Ca -0.06 0.56 -0.01 0.00 -1.81 0.00 0.00 61.98 60.65 3jrh s VAL 6 Cb -0.20 -3.22 0.27 0.00 0.56 0.00 0.00 36.38 33.80 3jrh s VAL 6 CO -0.04 -0.73 1.91 0.78 -0.31 0.00 0.00 175.10 176.70 3jrh h ASN 7 N -0.89 0.99 0.00 4.85 -0.26 -2.02 0.07 115.58 118.32 3jrh h ASN 7 Ca -0.44 -0.00 0.00 0.00 -0.56 0.00 0.00 56.30 55.30 3jrh h ASN 7 Cb 1.22 -0.21 0.00 0.00 -1.06 0.00 0.00 38.32 38.27 3jrh h ASN 7 CO 0.55 0.65 0.08 -1.54 -1.06 0.00 0.00 177.43 176.12 3jrh n SER 8 N -4.47 0.46 -0.69 5.81 3.41 -1.26 -2.18 113.62 114.70 3jrh n SER 8 Ca 0.14 0.68 0.08 0.00 -0.26 0.00 0.00 58.87 59.51 3jrh n SER 8 Cb 0.15 -0.72 0.09 0.00 -0.26 0.00 0.00 64.21 63.48 3jrh n SER 8 CO 0.00 0.00 0.00 0.47 -0.16 0.00 0.00 175.04 175.35 3jrh n ASP 9 N -2.14 2.49 -0.20 4.04 9.92 0.01 -4.34 116.55 126.33 3jrh n ASP 9 Ca -0.01 -1.72 -0.07 0.00 -0.53 0.00 0.00 54.79 52.46 3jrh n ASP 9 Cb 0.11 -0.05 0.08 0.00 -0.64 0.00 0.00 41.12 40.62 3jrh n ASP 9 CO 0.00 0.00 0.00 0.58 0.13 0.00 0.00 177.20 177.91 3jrh h VAL 10 N 3.12 1.26 -3.60 2.53 2.07 -1.47 -3.41 116.25 116.76 3jrh h VAL 10 Ca 0.00 -1.03 -0.67 0.00 0.82 0.00 0.00 66.70 65.82 3jrh h VAL 10 Cb 0.70 0.69 -0.34 0.00 -1.52 0.00 0.00 31.29 30.81 3jrh h VAL 10 CO 0.00 0.38 -0.77 -0.76 0.02 0.00 0.00 177.57 176.44 3jrh s LEU 11 N -9.39 3.24 0.23 2.57 1.43 -1.26 -5.11 118.68 110.39 3jrh s LEU 11 Ca -0.11 -1.07 0.00 0.00 -1.03 0.00 0.00 54.13 51.92 3jrh s LEU 11 Cb 0.14 -1.61 -0.05 0.00 0.03 0.00 0.00 46.19 44.71 3jrh s LEU 11 CO 0.84 -0.15 0.11 0.42 0.23 0.00 0.00 176.35 177.80 3jrh s THR 12 N 1.24 0.31 0.01 5.49 -4.23 -1.26 -0.73 115.64 116.47 3jrh s THR 12 Ca -0.03 -2.00 0.04 0.00 -1.18 0.00 0.00 61.69 58.52 3jrh s THR 12 Cb -0.18 -2.55 -0.01 0.00 1.34 0.00 0.00 72.50 71.10 3jrh s THR 12 CO -0.05 -0.02 -0.11 -0.69 -0.54 0.00 0.00 174.62 173.20 3jrh s VAL 13 N -3.93 0.86 0.14 2.29 1.01 0.30 -4.83 120.40 116.24 3jrh s VAL 13 Ca 0.38 -0.68 -0.31 0.00 0.00 0.00 0.00 61.98 61.36 3jrh s VAL 13 Cb 0.07 -0.76 -0.09 0.00 0.00 0.00 0.00 36.38 35.60 3jrh s VAL 13 CO 0.12 0.08 1.48 -0.44 0.00 0.00 0.00 175.10 176.34 3jrh s SER 14 N -0.68 6.71 0.36 3.32 0.01 -1.26 -1.91 113.70 120.24 3jrh s SER 14 Ca 0.02 2.46 0.07 0.00 1.31 0.00 0.00 55.95 59.81 3jrh s SER 14 Cb -0.06 -2.59 -0.07 0.00 0.21 0.00 0.00 66.02 63.51 3jrh s SER 14 CO 0.00 -0.74 -0.01 0.42 0.41 0.00 0.00 173.24 173.33 3jrh s THR 15 N 1.14 1.82 -0.09 1.44 -4.23 -0.14 -4.90 115.64 110.67 3jrh s THR 15 Ca 0.67 -2.06 0.04 0.00 -1.18 0.00 0.00 61.69 59.16 3jrh s THR 15 Cb -0.40 -2.80 -0.00 0.00 1.34 0.00 0.00 72.50 70.63 3jrh s THR 15 CO 0.31 -0.09 -0.23 -0.69 -0.54 0.00 0.00 174.62 173.38 3jrh s VAL 16 N -2.86 2.17 0.58 2.29 1.01 -1.26 -1.53 120.40 120.79 3jrh s VAL 16 Ca 0.34 -0.99 0.05 0.00 0.00 0.00 0.00 61.98 61.38 3jrh s VAL 16 Cb 0.07 -1.83 0.07 0.00 0.00 0.00 0.00 36.38 34.70 3jrh s VAL 16 CO 0.16 0.56 0.80 0.54 0.00 0.00 0.00 175.10 177.17 3jrh s ASN 17 N 0.21 5.02 0.00 3.32 2.20 -0.94 -4.91 114.94 119.84 3jrh s ASN 17 Ca -0.14 -0.49 0.00 0.00 -0.94 0.00 0.00 52.86 51.29 3jrh s ASN 17 Cb -0.17 -0.17 0.00 0.00 -2.00 0.00 0.00 41.25 38.91 3jrh s ASN 17 CO 0.07 -1.35 0.29 -1.54 -2.94 0.00 0.00 177.10 171.64 3jrh n SER 18 N -2.35 0.00 -0.85 3.54 3.41 -1.26 -1.35 113.62 114.75 3jrh n SER 18 Ca 0.13 0.00 0.05 0.00 -0.26 0.00 0.00 58.87 58.79 3jrh n SER 18 Cb 0.60 0.00 0.16 0.00 -0.26 0.00 0.00 64.21 64.72 3jrh n SER 18 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 3jrh n GLN 19 N -0.77 1.27 -3.56 4.33 3.00 -1.26 -4.97 117.38 115.41 3jrh n GLN 19 Ca 0.00 -3.03 -0.26 0.00 -0.01 0.00 0.00 57.00 53.70 3jrh n GLN 19 Cb 0.00 -1.26 0.01 0.00 0.00 0.00 0.00 30.24 28.99 3jrh n GLN 19 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.06 176.81 3jrh n ASP 20 N -0.74 -4.43 -4.18 1.08 8.00 -0.46 -4.93 116.55 110.89 3jrh n ASP 20 Ca 0.16 -0.55 -0.34 0.00 0.71 0.00 0.00 54.79 54.78 3jrh n ASP 20 Cb 0.80 -3.60 -0.15 0.00 -0.02 0.00 0.00 41.12 38.15 3jrh n ASP 20 CO 0.00 0.00 0.00 -1.58 -0.39 0.00 0.00 177.20 175.23 3jrh s GLN 21 N -6.24 3.10 -0.27 -1.24 2.00 -1.25 -4.93 119.66 110.82 3jrh s GLN 21 Ca 0.50 -0.77 -0.29 0.00 -2.00 0.00 0.00 55.36 52.80 3jrh s GLN 21 Cb -0.26 -2.70 -0.00 0.00 0.80 0.00 0.00 33.01 30.85 3jrh s GLN 21 CO 0.62 -0.21 1.27 0.08 -0.50 0.00 0.00 175.29 176.55 3jrh s VAL 22 N 1.34 4.21 0.08 1.34 1.01 -1.26 -2.22 120.40 124.91 3jrh s VAL 22 Ca 0.05 1.39 0.00 0.00 0.00 0.00 0.00 61.98 63.43 3jrh s VAL 22 Cb -0.13 -4.15 -0.00 0.00 0.00 0.00 0.00 36.38 32.10 3jrh s VAL 22 CO -0.10 -0.40 0.00 0.35 0.00 0.00 0.00 175.10 174.95 3jrh n THR 23 N 5.99 0.00 -3.47 3.92 -2.24 -0.59 -4.96 114.28 112.95 3jrh n THR 23 Ca 0.14 -0.38 -0.27 0.00 -2.27 0.00 0.00 64.05 61.26 3jrh n THR 23 Cb 0.46 0.09 -0.12 0.00 -2.10 0.00 0.00 70.33 68.66 3jrh n THR 23 CO 0.00 0.00 0.00 -1.58 -0.57 0.00 0.00 175.07 172.92 3jrh s GLN 24 N -2.29 0.47 0.29 -0.78 2.00 -1.26 -0.96 119.66 117.13 3jrh s GLN 24 Ca 0.01 -1.07 -0.07 0.00 -2.00 0.00 0.00 55.36 52.23 3jrh s GLN 24 Cb 0.00 -1.19 -0.06 0.00 0.80 0.00 0.00 33.01 32.56 3jrh s GLN 24 CO 0.00 -1.16 0.58 -1.59 -0.50 0.00 0.00 175.29 172.62 3jrh s LYS 25 N 1.37 3.68 0.72 1.67 -2.85 -0.80 -4.79 119.74 118.74 3jrh s LYS 25 Ca 0.16 0.12 -0.16 0.00 -1.00 0.00 0.00 55.97 55.08 3jrh s LYS 25 Cb -0.20 -2.62 -0.02 0.00 -2.06 0.00 0.00 37.83 32.93 3jrh s LYS 25 CO -0.08 0.21 0.73 -2.30 0.10 0.00 0.00 175.35 174.00 3jrh n PRO 26 N -0.80 0.38 0.01 1.78 -0.02 -1.26 -0.54 135.00 134.55 3jrh n PRO 26 Ca -0.01 0.18 -0.03 0.00 -2.02 0.00 0.00 63.50 61.62 3jrh n PRO 26 Cb 0.54 -2.00 0.20 0.00 -0.02 0.00 0.00 33.50 32.21 3jrh n PRO 26 CO 0.00 0.00 0.00 1.25 1.98 0.00 0.00 175.50 178.73 3jrh h LEU 27 N -0.33 0.49 -0.92 2.45 5.85 -1.13 -2.83 115.31 118.89 3jrh h LEU 27 Ca -0.46 -0.16 0.26 0.00 0.84 0.00 0.00 57.88 58.36 3jrh h LEU 27 Cb 1.34 -0.13 -0.15 0.00 0.37 0.00 0.00 40.66 42.09 3jrh h LEU 27 CO 0.44 0.73 0.30 0.03 -0.34 0.00 0.00 178.44 179.60 3jrh h ARG 28 N 0.43 0.19 -0.66 1.25 3.08 -1.87 -1.03 114.38 115.78 3jrh h ARG 28 Ca 0.06 -0.01 -0.06 0.00 0.07 0.00 0.00 59.98 60.05 3jrh h ARG 28 Cb 0.66 -0.04 -0.03 0.00 0.08 0.00 0.00 29.97 30.63 3jrh h ARG 28 CO 0.05 0.13 0.18 -0.44 -1.07 0.00 0.00 179.97 178.82 3jrh h ASP 29 N 0.20 0.95 -0.26 7.04 3.32 -1.87 0.71 116.42 126.51 3jrh h ASP 29 Ca 0.61 -0.18 0.02 0.00 0.02 0.00 0.00 57.03 57.50 3jrh h ASP 29 Cb 1.29 -0.25 -0.02 0.00 0.22 0.00 0.00 39.33 40.57 3jrh h ASP 29 CO -0.68 0.90 0.11 0.28 -1.72 0.00 0.00 179.24 178.14 3jrh h SER 30 N 0.98 0.15 -0.60 6.45 0.02 -1.27 -0.17 113.55 119.10 3jrh h SER 30 Ca 0.21 0.02 0.03 0.00 -0.84 0.00 0.00 61.79 61.21 3jrh h SER 30 Cb 0.31 -0.00 -0.04 0.00 0.14 0.00 0.00 62.40 62.80 3jrh h SER 30 CO -0.00 0.12 0.36 0.58 -1.14 0.00 0.00 176.83 176.75 3jrh h VAL 31 N 0.24 1.06 -0.28 2.27 2.07 -1.07 -1.11 116.25 119.42 3jrh h VAL 31 Ca 0.11 -0.24 0.05 0.00 0.82 0.00 0.00 66.70 67.44 3jrh h VAL 31 Cb 0.06 0.28 -0.05 0.00 -1.52 0.00 0.00 31.29 30.07 3jrh h VAL 31 CO -0.10 0.13 -0.02 0.11 0.02 0.00 0.00 177.57 177.71 3jrh h LYS 32 N 0.71 0.06 -0.64 1.57 1.57 0.17 -2.50 116.57 117.52 3jrh h LYS 32 Ca 0.25 -0.00 0.01 0.00 -1.87 0.00 0.00 60.65 59.03 3jrh h LYS 32 Cb 0.04 -0.01 -0.03 0.00 0.08 0.00 0.00 32.23 32.31 3jrh h LYS 32 CO -0.11 0.04 0.42 0.37 -0.57 0.00 0.00 179.45 179.60 3jrh h GLN 33 N 0.06 0.84 -0.51 3.15 4.15 -0.77 -0.99 115.11 121.04 3jrh h GLN 33 Ca 0.13 -0.05 0.09 0.00 0.77 0.00 0.00 58.65 59.59 3jrh h GLN 33 Cb 0.19 -0.19 -0.07 0.00 0.21 0.00 0.00 27.48 27.61 3jrh h GLN 33 CO -0.24 0.56 0.08 0.00 -1.93 0.00 0.00 178.83 177.30 3jrh h ALA 34 N 1.23 0.55 0.02 3.38 0.00 -0.78 -0.78 119.26 122.89 3jrh h ALA 34 Ca 0.23 0.12 -0.24 0.00 0.00 0.00 0.00 54.91 55.02 3jrh h ALA 34 Cb -0.09 0.17 0.02 0.00 0.00 0.00 0.00 17.79 17.88 3jrh h ALA 34 CO -0.05 -0.33 -0.95 -0.07 0.00 0.00 0.00 179.25 177.86 3jrh h LEU 35 N 0.21 0.79 -0.56 0.00 3.38 -1.24 0.76 115.31 118.64 3jrh h LEU 35 Ca 0.26 -0.76 0.11 0.00 0.09 0.00 0.00 57.88 57.57 3jrh h LEU 35 Cb 0.36 -0.24 -0.11 0.00 0.09 0.00 0.00 40.66 40.75 3jrh h LEU 35 CO -0.35 1.46 -0.19 0.50 0.09 0.00 0.00 178.44 179.95 3jrh h LYS 36 N 0.21 -0.05 -0.25 1.13 3.64 -0.93 0.38 116.57 120.70 3jrh h LYS 36 Ca -0.12 0.00 -0.15 0.00 -1.27 0.00 0.00 60.65 59.11 3jrh h LYS 36 Cb 1.62 0.01 -0.00 0.00 -0.41 0.00 0.00 32.23 33.46 3jrh h LYS 36 CO 0.19 -0.03 -0.41 -0.97 -2.27 0.00 0.00 179.45 175.95 3jrh h ASN 37 N -0.05 0.80 -0.75 4.20 -1.24 -1.04 -1.90 115.58 115.60 3jrh h ASN 37 Ca 0.27 -0.52 0.14 0.00 0.71 0.00 0.00 56.30 56.89 3jrh h ASN 37 Cb 0.46 -0.23 -0.09 0.00 0.73 0.00 0.00 38.32 39.19 3jrh h ASN 37 CO -0.61 1.17 0.30 0.22 -1.29 0.00 0.00 177.43 177.23 3jrh h TYR 38 N 0.45 0.52 0.02 0.67 5.03 -0.47 -2.28 116.97 120.92 3jrh h TYR 38 Ca 0.02 0.04 -0.00 0.00 2.58 0.00 0.00 58.73 61.36 3jrh h TYR 38 Cb 1.01 -0.12 0.00 0.00 1.55 0.00 0.00 36.73 39.17 3jrh h TYR 38 CO 0.08 0.08 -0.01 0.74 -1.32 0.00 0.00 178.16 177.73 3jrh h PHE 39 N 0.46 -0.03 -0.24 -3.82 0.04 0.15 -0.62 116.94 112.87 3jrh h PHE 39 Ca 0.41 -0.00 0.06 0.00 2.80 0.00 0.00 57.97 61.24 3jrh h PHE 39 Cb 0.60 0.01 -0.07 0.00 2.20 0.00 0.00 35.95 38.69 3jrh h PHE 39 CO -0.16 0.35 -0.29 0.00 -0.60 0.00 0.00 178.31 177.62 3jrh h ALA 40 N 0.56 -0.22 0.00 2.45 0.00 -1.27 -1.35 119.26 119.42 3jrh h ALA 40 Ca -0.00 0.07 -0.03 0.00 0.00 0.00 0.00 54.91 54.95 3jrh h ALA 40 Cb 0.39 0.59 -0.00 0.00 0.00 0.00 0.00 17.79 18.76 3jrh h ALA 40 CO 0.00 -0.72 -0.13 0.37 0.00 0.00 0.00 179.25 178.77 3jrh h GLN 41 N -0.30 0.00 -0.22 0.00 5.75 -1.42 -3.09 115.11 115.83 3jrh h GLN 41 Ca 0.13 0.00 0.01 0.00 -0.15 0.00 0.00 58.65 58.64 3jrh h GLN 41 Cb 0.51 0.00 -0.02 0.00 1.07 0.00 0.00 27.48 29.04 3jrh h GLN 41 CO -0.41 0.13 0.12 1.25 -2.65 0.00 0.00 178.83 177.27 3jrh h LEU 42 N 0.00 0.19 -3.44 -2.39 5.85 0.08 -3.47 115.31 112.14 3jrh h LEU 42 Ca -0.00 0.01 -0.36 0.00 0.84 0.00 0.00 57.88 58.37 3jrh h LEU 42 Cb 0.32 -0.03 0.02 0.00 0.37 0.00 0.00 40.66 41.33 3jrh h LEU 42 CO 0.02 0.14 -1.15 -3.20 -0.34 0.00 0.00 178.44 173.91 3jrh n ASN 43 N -4.98 -5.73 0.00 1.25 5.15 -1.17 -2.60 115.26 107.18 3jrh n ASN 43 Ca -0.02 -0.10 0.00 0.00 -0.60 0.00 0.00 54.58 53.86 3jrh n ASN 43 Cb 0.05 -2.02 0.00 0.00 -0.53 0.00 0.00 39.78 37.28 3jrh n ASN 43 CO 0.00 0.00 0.00 0.61 1.40 0.00 0.00 177.26 179.27 3jrh n GLY 44 N -0.21 2.74 3.77 8.20 0.00 -1.26 -5.00 105.19 113.43 3jrh n GLY 44 Ca -0.07 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.54 3jrh n GLY 44 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 3jrh s GLN 45 N -0.03 4.29 0.18 1.61 -1.52 -1.07 -4.99 119.66 118.13 3jrh s GLN 45 Ca 0.00 2.31 -0.28 0.00 -1.95 0.00 0.00 55.36 55.44 3jrh s GLN 45 Cb 0.00 -3.05 -0.08 0.00 -0.22 0.00 0.00 33.01 29.66 3jrh s GLN 45 CO 0.00 -0.30 0.86 0.16 -0.25 0.00 0.00 175.29 175.76 3jrh s ASP 46 N -0.29 7.50 0.03 5.90 -4.77 -1.26 -5.04 116.67 118.73 3jrh s ASP 46 Ca 0.51 1.77 0.05 0.00 -3.30 0.00 0.00 52.55 51.59 3jrh s ASP 46 Cb -0.42 -2.55 -0.03 0.00 -1.09 0.00 0.00 42.92 38.83 3jrh s ASP 46 CO 0.54 0.15 -0.12 -0.69 0.70 0.00 0.00 175.17 175.75 3jrh s VAL 47 N -1.00 3.24 0.00 2.11 1.01 -1.26 -5.04 120.40 119.46 3jrh s VAL 47 Ca 0.39 -0.99 0.00 0.00 0.00 0.00 0.00 61.98 61.38 3jrh s VAL 47 Cb -0.24 -2.40 0.00 0.00 0.00 0.00 0.00 36.38 33.74 3jrh s VAL 47 CO 0.29 0.35 0.01 -0.46 0.00 0.00 0.00 175.10 175.29 3jrh n ASN 48 N 1.50 0.02 -2.13 3.32 6.94 -1.26 -4.92 115.26 118.73 3jrh n ASN 48 Ca -0.16 -0.27 -0.04 0.00 -0.02 0.00 0.00 54.58 54.09 3jrh n ASN 48 Cb 0.52 0.44 0.05 0.00 -2.36 0.00 0.00 39.78 38.44 3jrh n ASN 48 CO 0.00 0.00 0.00 -0.90 -1.03 0.00 0.00 177.26 175.33 3jrh n ASP 49 N -0.44 2.21 0.09 0.53 5.75 -1.26 -4.87 116.55 118.56 3jrh n ASP 49 Ca 0.00 -2.60 -0.07 0.00 -0.01 0.00 0.00 54.79 52.11 3jrh n ASP 49 Cb 0.01 -0.42 0.03 0.00 -1.03 0.00 0.00 41.12 39.72 3jrh n ASP 49 CO 0.00 0.00 0.00 0.25 -0.11 0.00 0.00 177.20 177.34 3jrh h LEU 50 N 1.99 0.22 0.30 -2.12 5.85 -1.98 -0.50 115.31 119.08 3jrh h LEU 50 Ca -0.03 -0.17 -0.01 0.00 0.84 0.00 0.00 57.88 58.51 3jrh h LEU 50 Cb 1.44 -0.07 0.00 0.00 0.37 0.00 0.00 40.66 42.40 3jrh h LEU 50 CO 0.27 0.92 -0.14 0.22 -0.34 0.00 0.00 178.44 179.37 3jrh h TYR 51 N 0.11 -0.37 -0.99 1.25 3.20 -1.99 -2.17 116.97 116.00 3jrh h TYR 51 Ca -0.03 -0.01 0.03 0.00 3.14 0.00 0.00 58.73 61.86 3jrh h TYR 51 Cb 1.38 0.12 -0.05 0.00 1.54 0.00 0.00 36.73 39.72 3jrh h TYR 51 CO 0.02 -0.02 0.65 1.49 -1.64 0.00 0.00 178.16 178.66 3jrh h GLU 52 N -0.82 1.24 -0.66 1.82 4.57 -1.95 0.89 114.58 119.67 3jrh h GLU 52 Ca -0.04 -0.07 0.09 0.00 -1.18 0.00 0.00 59.36 58.15 3jrh h GLU 52 Cb 0.52 -0.28 -0.07 0.00 -0.16 0.00 0.00 28.75 28.76 3jrh h GLU 52 CO 0.07 0.82 0.30 1.25 -1.18 0.00 0.00 179.01 180.27 3jrh h LEU 53 N 1.28 0.37 0.23 1.64 5.85 -1.03 -0.41 115.31 123.23 3jrh h LEU 53 Ca 0.38 0.06 -0.01 0.00 0.84 0.00 0.00 57.88 59.16 3jrh h LEU 53 Cb -0.05 0.01 0.00 0.00 0.37 0.00 0.00 40.66 40.99 3jrh h LEU 53 CO -0.11 0.22 -0.11 0.58 -0.34 0.00 0.00 178.44 178.68 3jrh h VAL 54 N 0.53 0.58 -1.00 1.05 2.07 -0.63 -2.82 116.25 116.02 3jrh h VAL 54 Ca 0.32 -0.97 0.18 0.00 0.82 0.00 0.00 66.70 67.05 3jrh h VAL 54 Cb 0.35 0.96 -0.10 0.00 -1.52 0.00 0.00 31.29 30.98 3jrh h VAL 54 CO -0.27 0.15 0.62 0.25 0.02 0.00 0.00 177.57 178.33 3jrh h LEU 55 N -0.95 0.80 -0.56 2.57 5.85 -0.74 0.66 115.31 122.94 3jrh h LEU 55 Ca -0.03 0.09 -0.11 0.00 0.84 0.00 0.00 57.88 58.67 3jrh h LEU 55 Cb 0.48 -0.06 -0.02 0.00 0.37 0.00 0.00 40.66 41.43 3jrh h LEU 55 CO 0.05 0.31 -0.08 0.00 -0.34 0.00 0.00 178.44 178.39 3jrh h ALA 56 N 1.62 0.76 0.00 1.25 0.00 -1.15 0.15 119.26 121.90 3jrh h ALA 56 Ca 0.56 -0.34 -0.00 0.00 0.00 0.00 0.00 54.91 55.13 3jrh h ALA 56 Cb 0.84 -0.20 -0.00 0.00 0.00 0.00 0.00 17.79 18.43 3jrh h ALA 56 CO -0.35 0.66 -0.01 1.49 0.00 0.00 0.00 179.25 181.03 3jrh h GLU 57 N 0.92 0.00 0.00 0.00 4.57 0.57 -3.03 114.58 117.61 3jrh h GLU 57 Ca 0.15 0.00 -0.34 0.00 -1.18 0.00 0.00 59.36 57.99 3jrh h GLU 57 Cb 0.64 0.00 -0.05 0.00 -0.16 0.00 0.00 28.75 29.18 3jrh h GLU 57 CO 0.04 0.01 -2.17 0.28 -1.18 0.00 0.00 179.01 176.00 3jrh n VAL 58 N -3.15 1.16 -0.35 0.32 0.31 -0.81 -4.44 118.33 111.36 3jrh n VAL 58 Ca -0.02 -0.34 0.10 0.00 -0.01 0.00 0.00 64.34 64.07 3jrh n VAL 58 Cb 0.17 -1.62 0.29 0.00 -0.91 0.00 0.00 33.84 31.77 3jrh n VAL 58 CO 0.00 0.00 0.00 -0.33 -1.32 0.00 0.00 176.83 175.18 3jrh h GLU 59 N -0.54 0.86 0.23 5.55 5.08 -0.76 -2.82 114.58 122.18 3jrh h GLU 59 Ca -0.51 -0.05 -0.00 0.00 -1.00 0.00 0.00 59.36 57.80 3jrh h GLU 59 Cb 1.53 -0.19 -0.03 0.00 0.50 0.00 0.00 28.75 30.57 3jrh h GLU 59 CO -0.25 0.57 -0.39 1.96 -1.00 0.00 0.00 179.01 179.90 3jrh h GLN 60 N 0.88 -0.64 -0.23 2.33 4.20 -1.74 0.06 115.11 119.97 3jrh h GLN 60 Ca 0.52 0.04 -0.03 0.00 0.06 0.00 0.00 58.65 59.24 3jrh h GLN 60 Cb 0.66 0.14 -0.01 0.00 0.30 0.00 0.00 27.48 28.57 3jrh h GLN 60 CO -0.29 -0.42 -0.01 -1.00 -0.67 0.00 0.00 178.83 176.43 3jrh h PRO 61 N -0.66 0.33 -0.16 1.46 0.13 -1.77 -0.09 132.00 131.24 3jrh h PRO 61 Ca -0.03 -0.06 -0.00 0.00 -0.87 0.00 0.00 66.00 65.05 3jrh h PRO 61 Cb 0.61 -0.06 -0.01 0.00 0.13 0.00 0.00 31.00 31.68 3jrh h PRO 61 CO -0.13 0.37 0.09 1.25 -0.23 0.00 0.00 178.00 179.35 3jrh h LEU 62 N 0.33 0.20 -0.41 1.56 5.85 -1.36 0.56 115.31 122.04 3jrh h LEU 62 Ca 0.08 -0.07 -0.09 0.00 0.84 0.00 0.00 57.88 58.63 3jrh h LEU 62 Cb 0.24 -0.05 -0.01 0.00 0.37 0.00 0.00 40.66 41.20 3jrh h LEU 62 CO 0.01 0.22 -0.10 -0.07 -0.34 0.00 0.00 178.44 178.15 3jrh h LEU 63 N 0.17 0.79 0.27 2.25 3.38 -0.47 -1.12 115.31 120.58 3jrh h LEU 63 Ca 0.06 -0.36 0.01 0.00 0.09 0.00 0.00 57.88 57.67 3jrh h LEU 63 Cb 0.06 -0.22 -0.03 0.00 0.09 0.00 0.00 40.66 40.56 3jrh h LEU 63 CO -0.01 0.98 -0.40 -0.78 0.09 0.00 0.00 178.44 178.32 3jrh h ASP 64 N 0.60 -1.12 0.17 -0.43 1.82 -0.97 -1.91 116.42 114.59 3jrh h ASP 64 Ca 0.10 0.11 -0.01 0.00 -0.39 0.00 0.00 57.03 56.84 3jrh h ASP 64 Cb 0.63 0.40 0.00 0.00 0.68 0.00 0.00 39.33 41.04 3jrh h ASP 64 CO 0.04 -0.51 -0.08 -0.03 -1.61 0.00 0.00 179.24 177.05 3jrh h MET 65 N -0.73 -0.22 -0.80 0.28 4.05 -0.69 -2.50 114.93 114.33 3jrh h MET 65 Ca -0.01 0.02 0.09 0.00 -0.28 0.00 0.00 59.70 59.51 3jrh h MET 65 Cb 0.69 0.05 -0.05 0.00 -0.80 0.00 0.00 31.60 31.49 3jrh h MET 65 CO -0.14 -0.09 0.52 0.28 0.23 0.00 0.00 176.91 177.70 3jrh h VAL 66 N -0.29 0.97 -0.57 -5.77 2.07 -1.08 -0.67 116.25 110.91 3jrh h VAL 66 Ca -0.02 -0.26 -0.07 0.00 0.82 0.00 0.00 66.70 67.17 3jrh h VAL 66 Cb 0.23 0.14 -0.02 0.00 -1.52 0.00 0.00 31.29 30.11 3jrh h VAL 66 CO 0.04 0.14 0.10 0.24 0.02 0.00 0.00 177.57 178.11 3jrh h MET 67 N 0.77 0.95 -0.04 1.57 2.86 -1.12 0.72 114.93 120.63 3jrh h MET 67 Ca 0.36 -0.25 0.03 0.00 -2.06 0.00 0.00 59.70 57.78 3jrh h MET 67 Cb 0.38 -0.11 -0.04 0.00 0.06 0.00 0.00 31.60 31.89 3jrh h MET 67 CO -0.14 0.90 -0.19 1.96 1.06 0.00 0.00 176.91 180.51 3jrh h GLN 68 N 0.85 -0.28 -0.39 1.72 4.20 -0.71 -0.62 115.11 119.88 3jrh h GLN 68 Ca 0.17 0.02 0.07 0.00 0.06 0.00 0.00 58.65 58.97 3jrh h GLN 68 Cb 0.41 0.06 -0.06 0.00 0.30 0.00 0.00 27.48 28.20 3jrh h GLN 68 CO 0.01 -0.18 0.04 -0.92 -0.67 0.00 0.00 178.83 177.10 3jrh h TYR 69 N -0.29 0.05 -0.07 2.96 3.20 -1.09 -1.40 116.97 120.33 3jrh h TYR 69 Ca 0.07 0.03 -0.01 0.00 3.14 0.00 0.00 58.73 61.96 3jrh h TYR 69 Cb 0.38 0.04 -0.00 0.00 1.54 0.00 0.00 36.73 38.69 3jrh h TYR 69 CO -0.26 -0.03 0.01 0.25 -1.64 0.00 0.00 178.16 176.49 3jrh n THR 70 N -5.15 0.42 -3.85 1.81 -2.24 0.23 -4.86 114.28 100.64 3jrh n THR 70 Ca 0.02 -0.17 -0.29 0.00 -2.27 0.00 0.00 64.05 61.35 3jrh n THR 70 Cb 0.19 -0.53 -0.07 0.00 -2.10 0.00 0.00 70.33 67.83 3jrh n THR 70 CO 0.00 0.00 0.00 0.54 -0.57 0.00 0.00 175.07 175.04 3jrh n ARG 71 N 0.10 -0.86 -0.78 -0.78 3.00 -0.53 0.83 116.66 117.64 3jrh n ARG 71 Ca 0.04 0.09 0.00 0.00 -0.01 0.00 0.00 57.85 57.97 3jrh n ARG 71 Cb 0.39 -3.21 0.00 0.00 0.00 0.00 0.00 32.46 29.64 3jrh n ARG 71 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.63 178.04 3jrh n GLY 72 N -1.49 0.88 3.60 -0.13 0.00 -0.31 -5.02 105.19 102.73 3jrh n GLY 72 Ca -0.06 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.53 3jrh n GLY 72 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 173.32 173.53 3jrh s ASN 73 N -2.96 6.66 0.25 1.61 3.84 0.24 -4.91 114.94 119.68 3jrh s ASN 73 Ca 0.00 0.52 0.03 0.00 0.21 0.00 0.00 52.86 53.62 3jrh s ASN 73 Cb 0.00 -2.55 0.32 0.00 -0.55 0.00 0.00 41.25 38.47 3jrh s ASN 73 CO 0.00 -1.22 1.63 1.56 -2.79 0.00 0.00 177.10 176.28 3jrh h GLN 74 N 9.13 0.37 -0.56 0.43 4.20 -1.95 -2.65 115.11 124.06 3jrh h GLN 74 Ca -0.23 -0.19 -0.11 0.00 0.06 0.00 0.00 58.65 58.18 3jrh h GLN 74 Cb 1.06 0.01 -0.02 0.00 0.30 0.00 0.00 27.48 28.83 3jrh h GLN 74 CO 1.12 0.75 -0.08 1.15 -0.67 0.00 0.00 178.83 181.10 3jrh h THR 75 N 0.30 1.27 -0.03 -0.54 2.02 -1.96 -1.50 112.91 112.46 3jrh h THR 75 Ca 0.02 -1.24 -0.22 0.00 0.77 0.00 0.00 66.41 65.74 3jrh h THR 75 Cb 0.91 0.91 0.02 0.00 -1.74 0.00 0.00 68.15 68.25 3jrh h THR 75 CO 0.08 0.44 -0.84 0.03 0.37 0.00 0.00 175.52 175.60 3jrh h ARG 76 N 0.94 0.62 -0.47 6.66 3.08 -1.95 -2.25 114.38 121.01 3jrh h ARG 76 Ca 0.15 -0.63 0.04 0.00 0.07 0.00 0.00 59.98 59.62 3jrh h ARG 76 Cb 0.65 0.17 -0.04 0.00 0.08 0.00 0.00 29.97 30.83 3jrh h ARG 76 CO 0.04 1.23 0.23 0.00 -1.07 0.00 0.00 179.97 180.40 3jrh h ALA 77 N 0.40 0.59 -0.16 0.04 0.00 -1.37 0.39 119.26 119.16 3jrh h ALA 77 Ca -0.10 0.03 -0.09 0.00 0.00 0.00 0.00 54.91 54.75 3jrh h ALA 77 Cb 1.50 -0.05 -0.01 0.00 0.00 0.00 0.00 17.79 19.23 3jrh h ALA 77 CO 0.17 -0.13 -0.30 0.00 0.00 0.00 0.00 179.25 178.99 3jrh h ALA 78 N 1.26 1.19 -0.20 0.00 0.00 -1.30 -1.05 119.26 119.17 3jrh h ALA 78 Ca 0.21 -0.34 -0.20 0.00 0.00 0.00 0.00 54.91 54.58 3jrh h ALA 78 Cb 0.14 -0.10 0.00 0.00 0.00 0.00 0.00 17.79 17.83 3jrh h ALA 78 CO -0.16 0.53 -0.66 1.25 0.00 0.00 0.00 179.25 180.21 3jrh h LEU 79 N 0.28 0.86 0.00 0.00 6.46 -0.69 -0.41 115.31 121.81 3jrh h LEU 79 Ca 0.04 -0.51 -0.05 0.00 -0.12 0.00 0.00 57.88 57.24 3jrh h LEU 79 Cb 0.67 -0.25 -0.01 0.00 -0.73 0.00 0.00 40.66 40.34 3jrh h LEU 79 CO 0.05 1.29 -0.42 0.00 -0.62 0.00 0.00 178.44 178.74 3jrh h MET 80 N 0.54 0.00 0.00 1.25 -0.00 0.05 -3.00 114.93 113.78 3jrh h MET 80 Ca -0.02 0.00 0.00 0.00 -0.00 0.00 0.00 59.70 59.68 3jrh h MET 80 Cb 1.26 0.00 0.00 0.00 -0.00 0.00 0.00 31.60 32.86 3jrh h MET 80 CO 0.13 0.19 -0.12 -1.33 -0.00 0.00 0.00 176.91 175.78 3jrh n MET 81 N -3.06 0.25 -2.32 -0.10 2.81 -0.43 -4.92 117.12 109.36 3jrh n MET 81 Ca 0.02 0.18 -0.09 0.00 -1.81 0.00 0.00 57.70 56.00 3jrh n MET 81 Cb 0.63 -1.77 0.00 0.00 -0.71 0.00 0.00 33.22 31.37 3jrh n MET 81 CO 0.00 0.00 0.00 0.41 1.51 0.00 0.00 175.97 177.89 3jrh n GLY 82 N 1.32 0.09 3.39 3.03 0.00 -0.50 -5.05 105.19 107.47 3jrh n GLY 82 Ca 0.05 -0.49 -0.29 0.00 0.00 0.00 0.00 46.02 45.29 3jrh n GLY 82 CO 0.00 0.00 0.00 -0.26 0.00 0.00 0.00 173.32 173.06 3jrh s ILE 83 N -2.57 2.28 0.38 -0.61 -4.36 -0.28 -5.03 121.20 111.01 3jrh s ILE 83 Ca 0.05 -1.67 -0.25 0.00 -0.26 0.00 0.00 60.65 58.52 3jrh s ILE 83 Cb -0.02 -1.99 -0.12 0.00 1.25 0.00 0.00 42.46 41.59 3jrh s ILE 83 CO 0.06 0.15 0.93 -3.20 0.24 0.00 0.00 174.94 173.12 3jrh n ASN 84 N 1.08 0.92 0.32 4.36 5.15 -1.26 -4.39 115.26 121.45 3jrh n ASN 84 Ca -0.18 1.06 0.20 0.00 -0.60 0.00 0.00 54.58 55.06 3jrh n ASN 84 Cb 0.53 -1.30 1.08 0.00 -0.53 0.00 0.00 39.78 39.56 3jrh n ASN 84 CO 0.00 0.00 0.00 -0.09 1.40 0.00 0.00 177.26 178.57 3jrh h ARG 85 N 1.54 0.00 0.02 1.20 2.43 -1.92 -0.75 114.38 116.89 3jrh h ARG 85 Ca -0.42 0.00 -0.24 0.00 -0.81 0.00 0.00 59.98 58.51 3jrh h ARG 85 Cb 1.35 0.00 0.01 0.00 -0.42 0.00 0.00 29.97 30.90 3jrh h ARG 85 CO 0.57 0.01 -0.99 0.78 -1.51 0.00 0.00 179.97 178.83 3jrh h GLY 86 N 0.30 0.47 1.02 2.80 0.00 -1.98 -2.82 103.07 102.86 3jrh h GLY 86 Ca -0.00 -0.87 -0.10 0.00 0.00 0.00 0.00 47.33 46.36 3jrh h GLY 86 CO 0.00 0.76 -0.14 -0.84 0.00 0.00 0.00 176.54 176.33 3jrh h THR 87 N 0.23 1.28 0.23 4.70 2.02 -1.48 -1.97 112.91 117.91 3jrh h THR 87 Ca -0.09 -1.26 -0.01 0.00 0.77 0.00 0.00 66.41 65.82 3jrh h THR 87 Cb 1.64 1.20 0.00 0.00 -1.74 0.00 0.00 68.15 69.25 3jrh h THR 87 CO 0.17 0.43 -0.11 0.25 0.37 0.00 0.00 175.52 176.63 3jrh h LEU 88 N 0.67 -0.27 -0.75 2.58 5.85 -1.53 0.92 115.31 122.78 3jrh h LEU 88 Ca 0.10 0.01 0.15 0.00 0.84 0.00 0.00 57.88 58.98 3jrh h LEU 88 Cb 0.68 0.07 -0.10 0.00 0.37 0.00 0.00 40.66 41.68 3jrh h LEU 88 CO 0.05 -0.19 0.27 -0.09 -0.34 0.00 0.00 178.44 178.14 3jrh h ARG 89 N -0.32 0.38 -0.21 1.25 2.43 -1.42 0.81 114.38 117.31 3jrh h ARG 89 Ca -0.03 -0.02 -0.01 0.00 -0.81 0.00 0.00 59.98 59.11 3jrh h ARG 89 Cb 0.24 -0.09 -0.01 0.00 -0.42 0.00 0.00 29.97 29.70 3jrh h ARG 89 CO 0.05 0.25 0.09 -0.22 -1.51 0.00 0.00 179.97 178.64 3jrh h LYS 90 N 0.39 0.30 -0.54 0.20 3.64 -0.52 -1.67 116.57 118.38 3jrh h LYS 90 Ca 0.42 -0.05 0.02 0.00 -1.27 0.00 0.00 60.65 59.77 3jrh h LYS 90 Cb 0.67 -0.05 -0.03 0.00 -0.41 0.00 0.00 32.23 32.40 3jrh h LYS 90 CO -0.44 0.34 0.33 0.87 -2.27 0.00 0.00 179.45 178.28 3jrh h LYS 91 N 0.20 0.63 -0.28 1.90 1.57 0.21 -0.22 116.57 120.57 3jrh h LYS 91 Ca 0.07 -0.04 0.03 0.00 -1.87 0.00 0.00 60.65 58.84 3jrh h LYS 91 Cb 0.14 -0.14 -0.03 0.00 0.08 0.00 0.00 32.23 32.28 3jrh h LYS 91 CO -0.01 0.42 0.10 -0.07 -0.57 0.00 0.00 179.45 179.32 3jrh h LEU 92 N 0.65 0.11 -0.28 2.94 3.38 -0.76 -1.81 115.31 119.54 3jrh h LEU 92 Ca 0.22 0.03 0.06 0.00 0.09 0.00 0.00 57.88 58.28 3jrh h LEU 92 Cb 0.01 0.02 -0.07 0.00 0.09 0.00 0.00 40.66 40.71 3jrh h LEU 92 CO -0.09 0.10 -0.15 0.50 0.09 0.00 0.00 178.44 178.88 3jrh h LYS 93 N 0.22 -0.12 -1.10 1.13 3.64 -1.01 0.14 116.57 119.47 3jrh h LYS 93 Ca 0.12 0.01 0.37 0.00 -1.27 0.00 0.00 60.65 59.89 3jrh h LYS 93 Cb 0.09 0.03 -0.14 0.00 -0.41 0.00 0.00 32.23 31.79 3jrh h LYS 93 CO -0.13 -0.08 0.66 -0.22 -2.27 0.00 0.00 179.45 177.41 3jrh h LYS 94 N -0.12 0.18 -0.27 1.90 3.64 -0.22 -1.44 116.57 120.24 3jrh h LYS 94 Ca 0.15 -0.01 -0.05 0.00 -1.27 0.00 0.00 60.65 59.47 3jrh h LYS 94 Cb 0.35 -0.04 -0.03 0.00 -0.41 0.00 0.00 32.23 32.10 3jrh h LYS 94 CO -0.36 0.12 -0.01 0.66 -2.27 0.00 0.00 179.45 177.59 3jrh n TYR 95 N -4.95 0.92 -4.08 1.91 4.01 -0.39 -4.94 117.16 109.63 3jrh n TYR 95 Ca 0.34 -1.08 -0.33 0.00 -0.16 0.00 0.00 57.90 56.68 3jrh n TYR 95 Cb 1.18 -0.35 -0.01 0.00 -0.31 0.00 0.00 39.34 39.85 3jrh n TYR 95 CO 0.00 0.00 0.00 0.41 -0.46 0.00 0.00 176.86 176.81 3jrh n GLY 96 N -0.75 -0.44 2.91 2.72 0.00 -0.54 -4.90 105.19 104.19 3jrh n GLY 96 Ca 0.24 0.16 -0.38 0.00 0.00 0.00 0.00 46.02 46.04 3jrh n GLY 96 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 173.32 174.35 3jrh n MET 97 N -4.49 3.48 0.00 1.61 2.81 -0.10 -5.03 117.12 115.40 3jrh n MET 97 Ca 0.02 -4.56 0.00 0.00 -1.81 0.00 0.00 57.70 51.35 3jrh n MET 97 Cb 0.53 -2.43 0.00 0.00 -0.71 0.00 0.00 33.22 30.61 3jrh n MET 97 CO 0.00 0.00 0.00 0.27 1.51 0.00 0.00 175.97 177.75