#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3jri s PHE 2 N 0.00 3.54 0.52 2.03 0.40 -1.26 -5.10 117.98 118.11 3jri s PHE 2 Ca 0.00 0.40 -0.19 0.00 -0.60 0.00 0.00 56.93 56.54 3jri s PHE 2 Cb 0.00 -1.85 -0.07 0.00 0.51 0.00 0.00 43.02 41.61 3jri s PHE 2 CO 0.00 0.67 1.05 -1.21 0.70 0.00 0.00 175.22 176.43 3jri s GLU 3 N -1.66 3.64 0.78 0.44 2.02 -1.26 -5.01 118.70 117.66 3jri s GLU 3 Ca 0.23 1.34 -0.12 0.00 0.02 0.00 0.00 54.97 56.45 3jri s GLU 3 Cb -0.12 -2.07 0.07 0.00 0.10 0.00 0.00 34.13 32.10 3jri s GLU 3 CO 0.14 -0.57 1.12 -1.14 0.02 0.00 0.00 175.26 174.84 3jri s GLN 4 N -3.46 2.02 -0.28 1.61 0.74 -1.26 -5.03 119.66 114.00 3jri s GLN 4 Ca 0.67 1.36 -0.01 0.00 0.05 0.00 0.00 55.36 57.43 3jri s GLN 4 Cb -0.17 -1.86 0.14 0.00 1.10 0.00 0.00 33.01 32.22 3jri s GLN 4 CO 0.25 -1.85 0.32 0.50 -0.55 0.00 0.00 175.29 173.96 3jri s ARG 5 N -4.61 0.33 0.59 1.67 3.52 -1.26 -5.15 118.95 114.05 3jri s ARG 5 Ca 0.65 0.02 -0.13 0.00 -0.13 0.00 0.00 55.73 56.14 3jri s ARG 5 Cb -0.20 -0.62 -0.05 0.00 -1.56 0.00 0.00 34.95 32.52 3jri s ARG 5 CO 0.53 -0.95 1.02 0.08 -0.81 0.00 0.00 175.30 175.17 3jri s VAL 6 N 2.41 4.48 0.56 7.11 1.01 -1.26 -4.79 120.40 129.92 3jri s VAL 6 Ca 0.10 0.96 0.28 0.00 0.00 0.00 0.00 61.98 63.32 3jri s VAL 6 Cb -0.14 -3.71 0.41 0.00 0.00 0.00 0.00 36.38 32.94 3jri s VAL 6 CO -0.28 -0.90 1.94 0.78 0.00 0.00 0.00 175.10 176.64 3jri h ASN 7 N 0.10 0.00 -0.90 3.32 4.21 -2.01 0.33 115.58 120.62 3jri h ASN 7 Ca -0.45 0.00 0.08 0.00 1.21 0.00 0.00 56.30 57.14 3jri h ASN 7 Cb 1.19 0.00 -0.07 0.00 -1.12 0.00 0.00 38.32 38.32 3jri h ASN 7 CO 0.61 0.00 0.56 0.77 -1.29 0.00 0.00 177.43 178.07 3jri h SER 8 N 0.00 0.86 -0.09 5.81 4.64 -1.95 -3.01 113.55 119.80 3jri h SER 8 Ca 0.27 0.03 0.00 0.00 -0.47 0.00 0.00 61.79 61.62 3jri h SER 8 Cb 1.21 -0.15 0.00 0.00 -0.31 0.00 0.00 62.40 63.15 3jri h SER 8 CO -0.00 0.52 0.00 0.47 -0.87 0.00 0.00 176.83 176.95 3jri n ASP 9 N -4.62 1.68 -0.08 4.97 8.00 0.12 -4.01 116.55 122.61 3jri n ASP 9 Ca 0.14 -1.62 -0.05 0.00 0.71 0.00 0.00 54.79 53.97 3jri n ASP 9 Cb 0.23 -0.05 0.15 0.00 -0.02 0.00 0.00 41.12 41.42 3jri n ASP 9 CO 0.00 0.00 0.00 0.58 -0.39 0.00 0.00 177.20 177.39 3jri h VAL 10 N 2.43 1.25 -3.73 2.53 2.07 -1.50 -3.41 116.25 115.89 3jri h VAL 10 Ca 0.00 -1.14 -0.65 0.00 0.82 0.00 0.00 66.70 65.74 3jri h VAL 10 Cb 0.52 1.05 -0.38 0.00 -1.52 0.00 0.00 31.29 30.97 3jri h VAL 10 CO 0.00 0.39 -0.78 -0.76 0.02 0.00 0.00 177.57 176.44 3jri s LEU 11 N -9.00 3.41 -0.01 2.57 1.43 -1.26 -5.11 118.68 110.71 3jri s LEU 11 Ca -0.09 -1.50 0.01 0.00 -1.03 0.00 0.00 54.13 51.51 3jri s LEU 11 Cb 0.14 -1.42 0.01 0.00 0.03 0.00 0.00 46.19 44.95 3jri s LEU 11 CO 0.81 -0.25 -0.01 0.42 0.23 0.00 0.00 176.35 177.55 3jri s THR 12 N 1.17 0.15 0.22 5.49 -4.23 -1.26 -1.08 115.64 116.10 3jri s THR 12 Ca -0.03 0.01 -0.05 0.00 -1.18 0.00 0.00 61.69 60.44 3jri s THR 12 Cb -0.19 -0.19 -0.05 0.00 1.34 0.00 0.00 72.50 73.40 3jri s THR 12 CO -0.07 0.09 0.47 0.54 -0.54 0.00 0.00 174.62 175.11 3jri s VAL 13 N 0.48 5.08 -0.22 2.29 0.11 -0.98 -4.82 120.40 122.35 3jri s VAL 13 Ca -0.04 0.03 -0.09 0.00 -2.93 0.00 0.00 61.98 58.95 3jri s VAL 13 Cb -0.07 -3.68 -0.05 0.00 -1.53 0.00 0.00 36.38 31.05 3jri s VAL 13 CO -0.01 -0.15 0.12 -0.94 -3.33 0.00 0.00 175.10 170.79 3jri s SER 14 N -2.83 5.95 0.56 3.54 1.04 -1.26 -1.72 113.70 118.97 3jri s SER 14 Ca 0.43 0.11 0.04 0.00 0.48 0.00 0.00 55.95 57.01 3jri s SER 14 Cb -0.11 -2.05 0.04 0.00 0.10 0.00 0.00 66.02 64.00 3jri s SER 14 CO 0.27 0.12 0.36 0.42 0.98 0.00 0.00 173.24 175.39 3jri s THR 15 N 0.74 1.45 -0.07 2.02 -4.23 0.19 -4.85 115.64 110.90 3jri s THR 15 Ca 0.06 -1.56 0.03 0.00 -1.18 0.00 0.00 61.69 59.05 3jri s THR 15 Cb -0.13 -2.02 0.00 0.00 1.34 0.00 0.00 72.50 71.70 3jri s THR 15 CO 0.02 0.00 -0.18 -0.69 -0.54 0.00 0.00 174.62 173.23 3jri s VAL 16 N -2.82 1.55 0.35 2.29 1.01 -1.26 -1.08 120.40 120.43 3jri s VAL 16 Ca 0.28 -0.73 0.03 0.00 0.00 0.00 0.00 61.98 61.56 3jri s VAL 16 Cb -0.02 -1.36 0.06 0.00 0.00 0.00 0.00 36.38 35.06 3jri s VAL 16 CO 0.18 0.44 0.48 -0.46 0.00 0.00 0.00 175.10 175.74 3jri n ASN 17 N 3.56 0.99 -0.33 3.32 6.94 -1.05 -4.95 115.26 123.74 3jri n ASN 17 Ca -0.20 -1.75 0.26 0.00 -0.02 0.00 0.00 54.58 52.87 3jri n ASN 17 Cb 0.52 -0.28 0.57 0.00 -2.36 0.00 0.00 39.78 38.24 3jri n ASN 17 CO 0.00 0.00 0.00 0.28 -1.03 0.00 0.00 177.26 176.51 3jri h SER 18 N -0.09 0.34 -2.45 0.53 0.02 -2.01 -3.37 113.55 106.52 3jri h SER 18 Ca -0.16 0.07 -0.46 0.00 -0.84 0.00 0.00 61.79 60.40 3jri h SER 18 Cb 0.67 0.02 0.00 0.00 0.14 0.00 0.00 62.40 63.23 3jri h SER 18 CO 0.20 0.04 -0.31 -1.10 -1.14 0.00 0.00 176.83 174.53 3jri s GLN 19 N -5.37 3.42 -1.09 3.45 1.11 -1.26 -4.99 119.66 114.93 3jri s GLN 19 Ca -0.08 -0.59 -0.23 0.00 0.01 0.00 0.00 55.36 54.48 3jri s GLN 19 Cb 0.25 -2.77 -0.05 0.00 -1.01 0.00 0.00 33.01 29.43 3jri s GLN 19 CO 0.80 0.25 1.88 -0.51 0.01 0.00 0.00 175.29 177.72 3jri s ASP 20 N -4.03 5.36 -0.23 5.90 1.01 -1.26 -4.81 116.67 118.62 3jri s ASP 20 Ca 0.38 -1.40 -0.03 0.00 0.71 0.00 0.00 52.55 52.21 3jri s ASP 20 Cb -0.09 -2.58 0.12 0.00 1.01 0.00 0.00 42.92 41.38 3jri s ASP 20 CO 0.33 -2.65 0.34 -1.58 0.21 0.00 0.00 175.17 171.81 3jri s GLN 21 N 6.31 0.31 0.51 8.23 2.00 -1.26 -5.00 119.66 130.76 3jri s GLN 21 Ca 0.66 0.48 -0.20 0.00 -2.00 0.00 0.00 55.36 54.30 3jri s GLN 21 Cb -0.02 -0.61 -0.07 0.00 0.80 0.00 0.00 33.01 33.11 3jri s GLN 21 CO 0.06 -0.62 1.09 0.08 -0.50 0.00 0.00 175.29 175.40 3jri s VAL 22 N 2.50 3.46 -0.29 1.34 1.01 -1.26 -2.52 120.40 124.64 3jri s VAL 22 Ca 0.11 0.91 -0.17 0.00 0.00 0.00 0.00 61.98 62.83 3jri s VAL 22 Cb -0.15 -3.37 0.14 0.00 0.00 0.00 0.00 36.38 32.99 3jri s VAL 22 CO -0.15 -0.19 0.95 0.28 0.00 0.00 0.00 175.10 175.99 3jri s THR 23 N -1.87 0.00 0.94 3.92 -1.32 -0.24 -4.96 115.64 112.11 3jri s THR 23 Ca 0.70 0.00 -0.10 0.00 -1.21 0.00 0.00 61.69 61.08 3jri s THR 23 Cb -0.20 -1.00 0.15 0.00 -1.51 0.00 0.00 72.50 69.94 3jri s THR 23 CO 0.24 0.00 1.11 0.00 -2.21 0.00 0.00 174.62 173.75 3jri n GLN 24 N 3.63 -0.59 -3.63 7.08 3.00 -1.26 0.57 117.38 126.18 3jri n GLN 24 Ca -0.18 -0.11 -0.02 0.00 -0.01 0.00 0.00 57.00 56.68 3jri n GLN 24 Cb 0.58 -2.34 -0.06 0.00 0.00 0.00 0.00 30.24 28.41 3jri n GLN 24 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 177.06 177.27 3jri s LYS 25 N -4.58 0.39 0.38 -1.09 2.20 -0.70 -4.73 119.74 111.62 3jri s LYS 25 Ca 0.67 0.69 -0.26 0.00 -0.36 0.00 0.00 55.97 56.72 3jri s LYS 25 Cb -0.23 0.10 -0.12 0.00 -1.51 0.00 0.00 37.83 36.07 3jri s LYS 25 CO 0.59 -0.09 1.02 -0.35 -0.36 0.00 0.00 175.35 176.16 3jri n PRO 26 N 3.81 1.40 -0.32 4.03 -0.04 -1.26 -2.32 135.00 140.29 3jri n PRO 26 Ca -0.18 0.50 -0.01 0.00 -0.04 0.00 0.00 63.50 63.76 3jri n PRO 26 Cb 0.57 -2.00 0.16 0.00 -0.04 0.00 0.00 33.50 32.20 3jri n PRO 26 CO 0.00 0.00 0.00 1.25 -0.04 0.00 0.00 175.50 176.71 3jri h LEU 27 N 1.73 1.04 -1.60 1.53 5.85 -1.30 -2.42 115.31 120.14 3jri h LEU 27 Ca -0.43 -0.03 0.22 0.00 0.84 0.00 0.00 57.88 58.48 3jri h LEU 27 Cb 1.34 -0.26 -0.06 0.00 0.37 0.00 0.00 40.66 42.04 3jri h LEU 27 CO 0.58 0.76 0.61 0.08 -0.34 0.00 0.00 178.44 180.13 3jri h ARG 28 N 1.23 0.31 -0.08 1.25 0.11 -1.88 0.53 114.38 115.85 3jri h ARG 28 Ca 0.33 -0.02 0.02 0.00 0.10 0.00 0.00 59.98 60.42 3jri h ARG 28 Cb -0.14 -0.07 -0.00 0.00 1.11 0.00 0.00 29.97 30.86 3jri h ARG 28 CO -0.07 0.20 0.06 -0.44 0.10 0.00 0.00 179.97 179.82 3jri h ASP 29 N 0.32 0.00 0.03 0.08 3.32 -1.78 0.82 116.42 119.20 3jri h ASP 29 Ca 0.47 0.00 -0.08 0.00 0.02 0.00 0.00 57.03 57.45 3jri h ASP 29 Cb 1.32 0.00 0.01 0.00 0.22 0.00 0.00 39.33 40.88 3jri h ASP 29 CO -0.15 0.00 -0.31 0.28 -1.72 0.00 0.00 179.24 177.33 3jri h SER 30 N 0.00 0.23 -0.95 6.45 0.02 -0.07 -1.94 113.55 117.30 3jri h SER 30 Ca 0.04 -0.85 0.21 0.00 -0.84 0.00 0.00 61.79 60.34 3jri h SER 30 Cb 0.16 -0.07 -0.12 0.00 0.14 0.00 0.00 62.40 62.52 3jri h SER 30 CO -0.00 1.06 0.52 0.58 -1.14 0.00 0.00 176.83 177.85 3jri h VAL 31 N -0.57 0.59 -0.01 2.27 2.07 -1.12 0.10 116.25 119.58 3jri h VAL 31 Ca -0.05 -0.20 0.01 0.00 0.82 0.00 0.00 66.70 67.28 3jri h VAL 31 Cb 1.13 -0.05 -0.01 0.00 -1.52 0.00 0.00 31.29 30.85 3jri h VAL 31 CO 0.06 0.11 -0.03 0.50 0.02 0.00 0.00 177.57 178.22 3jri h LYS 32 N 0.59 -0.05 -0.52 1.57 3.64 -0.62 -2.85 116.57 118.33 3jri h LYS 32 Ca 0.58 0.00 -0.12 0.00 -1.27 0.00 0.00 60.65 59.85 3jri h LYS 32 Cb 1.01 0.01 -0.02 0.00 -0.41 0.00 0.00 32.23 32.83 3jri h LYS 32 CO -0.45 -0.03 -0.13 1.96 -2.27 0.00 0.00 179.45 178.53 3jri h GLN 33 N -0.05 0.99 -0.95 1.90 4.20 -0.41 -1.19 115.11 119.59 3jri h GLN 33 Ca 0.02 -0.37 0.22 0.00 0.06 0.00 0.00 58.65 58.58 3jri h GLN 33 Cb 0.08 -0.06 -0.07 0.00 0.30 0.00 0.00 27.48 27.72 3jri h GLN 33 CO -0.04 1.05 0.62 0.00 -0.67 0.00 0.00 178.83 179.79 3jri h ALA 34 N 0.97 2.24 0.15 3.87 0.00 -0.67 -0.56 119.26 125.25 3jri h ALA 34 Ca 0.13 0.03 -0.35 0.00 0.00 0.00 0.00 54.91 54.72 3jri h ALA 34 Cb 0.69 -0.01 -0.01 0.00 0.00 0.00 0.00 17.79 18.46 3jri h ALA 34 CO 0.05 -0.55 -1.85 -0.07 0.00 0.00 0.00 179.25 176.83 3jri h LEU 35 N 0.40 0.49 -0.95 0.00 3.38 -1.27 -1.50 115.31 115.85 3jri h LEU 35 Ca 0.50 -0.89 0.20 0.00 0.09 0.00 0.00 57.88 57.78 3jri h LEU 35 Cb 1.28 -0.16 -0.11 0.00 0.09 0.00 0.00 40.66 41.76 3jri h LEU 35 CO -0.20 1.77 0.53 0.11 0.09 0.00 0.00 178.44 180.75 3jri h LYS 36 N 0.09 0.62 0.03 1.13 1.57 -0.67 0.31 116.57 119.64 3jri h LYS 36 Ca -0.37 -0.04 -0.24 0.00 -1.87 0.00 0.00 60.65 58.13 3jri h LYS 36 Cb 2.06 -0.14 0.02 0.00 0.08 0.00 0.00 32.23 34.26 3jri h LYS 36 CO 0.13 0.41 -0.95 -0.97 -0.57 0.00 0.00 179.45 177.50 3jri h ASN 37 N 0.63 0.78 -1.01 0.86 -0.00 -1.19 -2.42 115.58 113.24 3jri h ASN 37 Ca 0.56 -0.77 0.05 0.00 -0.00 0.00 0.00 56.30 56.15 3jri h ASN 37 Cb 0.94 -0.24 -0.06 0.00 -0.00 0.00 0.00 38.32 38.96 3jri h ASN 37 CO -0.42 1.46 0.65 0.22 -0.00 0.00 0.00 177.43 179.34 3jri h TYR 38 N 0.20 1.22 -0.02 0.67 5.03 -0.44 0.93 116.97 124.56 3jri h TYR 38 Ca -0.13 0.03 -0.06 0.00 2.58 0.00 0.00 58.73 61.16 3jri h TYR 38 Cb 1.64 -0.40 0.00 0.00 1.55 0.00 0.00 36.73 39.52 3jri h TYR 38 CO 0.12 0.66 -0.21 0.74 -1.32 0.00 0.00 178.16 178.16 3jri h PHE 39 N 1.22 0.24 -0.44 -3.82 0.04 -1.02 -2.25 116.94 110.92 3jri h PHE 39 Ca 0.42 -0.12 0.07 0.00 2.80 0.00 0.00 57.97 61.14 3jri h PHE 39 Cb 0.09 -0.03 -0.06 0.00 2.20 0.00 0.00 35.95 38.15 3jri h PHE 39 CO -0.00 0.88 0.10 0.00 -0.60 0.00 0.00 178.31 178.69 3jri h ALA 40 N 0.31 0.49 0.00 2.45 0.00 -1.24 -2.41 119.26 118.86 3jri h ALA 40 Ca -0.02 0.08 0.00 0.00 0.00 0.00 0.00 54.91 54.97 3jri h ALA 40 Cb 0.93 0.10 0.00 0.00 0.00 0.00 0.00 17.79 18.82 3jri h ALA 40 CO 0.04 -0.30 -0.06 0.94 0.00 0.00 0.00 179.25 179.87 3jri n GLN 41 N -5.09 0.15 -3.55 0.00 -0.06 0.30 -4.50 117.38 104.64 3jri n GLN 41 Ca 0.04 0.11 -0.28 0.00 -2.00 0.00 0.00 57.00 54.87 3jri n GLN 41 Cb 0.20 -1.66 -0.03 0.00 -4.06 0.00 0.00 30.24 24.69 3jri n GLN 41 CO 0.00 0.00 0.00 -1.17 -0.20 0.00 0.00 177.06 175.69 3jri s LEU 42 N -3.82 4.16 -0.51 1.69 0.20 -0.85 -5.05 118.68 114.51 3jri s LEU 42 Ca 0.12 0.54 0.07 0.00 0.69 0.00 0.00 54.13 55.54 3jri s LEU 42 Cb 0.15 -3.32 0.19 0.00 -0.43 0.00 0.00 46.19 42.79 3jri s LEU 42 CO 0.58 -0.10 0.73 0.59 -0.29 0.00 0.00 176.35 177.86 3jri n ASN 43 N -0.74 -3.23 0.00 3.68 4.13 -1.26 -4.76 115.26 113.09 3jri n ASN 43 Ca -0.03 -2.93 0.00 0.00 1.68 0.00 0.00 54.58 53.29 3jri n ASN 43 Cb 0.54 1.63 0.00 0.00 -1.54 0.00 0.00 39.78 40.41 3jri n ASN 43 CO 0.00 0.00 0.00 0.61 0.28 0.00 0.00 177.26 178.15 3jri n GLY 44 N 2.78 1.14 3.71 7.41 0.00 -1.26 -5.07 105.19 113.90 3jri n GLY 44 Ca 0.18 -0.14 -0.42 0.00 0.00 0.00 0.00 46.02 45.64 3jri n GLY 44 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 3jri s GLN 45 N 0.00 4.48 0.70 1.61 1.11 -1.26 -5.00 119.66 121.30 3jri s GLN 45 Ca 0.00 1.65 -0.12 0.00 0.01 0.00 0.00 55.36 56.90 3jri s GLN 45 Cb 0.00 -3.38 0.01 0.00 -1.01 0.00 0.00 33.01 28.63 3jri s GLN 45 CO 0.00 -0.17 1.08 0.16 0.01 0.00 0.00 175.29 176.37 3jri s ASP 46 N 0.98 5.14 0.04 5.90 -4.77 -1.26 -5.08 116.67 117.62 3jri s ASP 46 Ca 0.56 1.77 0.04 0.00 -3.30 0.00 0.00 52.55 51.62 3jri s ASP 46 Cb -0.27 -2.52 -0.02 0.00 -1.09 0.00 0.00 42.92 39.02 3jri s ASP 46 CO 0.29 -1.60 -0.11 0.54 0.70 0.00 0.00 175.17 174.99 3jri s VAL 47 N -2.80 0.82 0.00 2.11 0.11 -1.26 -5.05 120.40 114.32 3jri s VAL 47 Ca 0.61 -0.96 0.00 0.00 -2.93 0.00 0.00 61.98 58.70 3jri s VAL 47 Cb -0.16 -0.79 0.00 0.00 -1.53 0.00 0.00 36.38 33.90 3jri s VAL 47 CO 0.50 -0.14 0.37 -0.46 -3.33 0.00 0.00 175.10 172.04 3jri n ASN 48 N 1.81 0.69 -2.43 3.54 6.94 -1.26 -4.89 115.26 119.67 3jri n ASN 48 Ca -0.19 -1.07 -0.15 0.00 -0.02 0.00 0.00 54.58 53.14 3jri n ASN 48 Cb 0.55 0.00 0.03 0.00 -2.36 0.00 0.00 39.78 38.00 3jri n ASN 48 CO 0.00 0.00 0.00 0.47 -1.03 0.00 0.00 177.26 176.70 3jri n ASP 49 N -0.04 3.39 0.03 0.53 10.43 -1.26 -4.87 116.55 124.76 3jri n ASP 49 Ca 0.00 -3.06 -0.08 0.00 2.57 0.00 0.00 54.79 54.22 3jri n ASP 49 Cb 0.12 -0.43 0.08 0.00 1.84 0.00 0.00 41.12 42.74 3jri n ASP 49 CO 0.00 0.00 0.00 0.25 -1.07 0.00 0.00 177.20 176.38 3jri h LEU 50 N 2.48 0.52 0.29 0.64 5.85 -1.99 -0.95 115.31 122.16 3jri h LEU 50 Ca 0.14 -0.28 -0.01 0.00 0.84 0.00 0.00 57.88 58.56 3jri h LEU 50 Cb 1.31 -0.15 0.00 0.00 0.37 0.00 0.00 40.66 42.20 3jri h LEU 50 CO 0.56 0.97 -0.14 0.22 -0.34 0.00 0.00 178.44 179.70 3jri h TYR 51 N 0.36 -0.36 -0.76 1.25 3.20 -1.99 -0.15 116.97 118.53 3jri h TYR 51 Ca 0.01 -0.01 -0.01 0.00 3.14 0.00 0.00 58.73 61.86 3jri h TYR 51 Cb 1.08 0.12 -0.04 0.00 1.54 0.00 0.00 36.73 39.43 3jri h TYR 51 CO 0.04 -0.04 0.43 1.49 -1.64 0.00 0.00 178.16 178.43 3jri h GLU 52 N -0.70 1.04 -0.22 1.82 4.57 -1.94 0.55 114.58 119.70 3jri h GLU 52 Ca -0.04 -0.11 0.03 0.00 -1.18 0.00 0.00 59.36 58.06 3jri h GLU 52 Cb 0.48 -0.21 -0.03 0.00 -0.16 0.00 0.00 28.75 28.83 3jri h GLU 52 CO 0.07 0.75 0.03 1.25 -1.18 0.00 0.00 179.01 179.93 3jri h LEU 53 N 1.05 -0.02 0.49 1.64 5.85 -1.06 -1.45 115.31 121.81 3jri h LEU 53 Ca 0.27 0.04 -0.02 0.00 0.84 0.00 0.00 57.88 59.00 3jri h LEU 53 Cb 0.01 0.06 0.00 0.00 0.37 0.00 0.00 40.66 41.10 3jri h LEU 53 CO -0.05 0.02 -0.24 0.58 -0.34 0.00 0.00 178.44 178.41 3jri h VAL 54 N 0.11 0.45 -0.88 1.05 2.07 0.24 -2.92 116.25 116.36 3jri h VAL 54 Ca 0.10 -0.33 0.10 0.00 0.82 0.00 0.00 66.70 67.39 3jri h VAL 54 Cb 0.11 0.58 -0.12 0.00 -1.52 0.00 0.00 31.29 30.33 3jri h VAL 54 CO -0.15 0.05 -0.51 0.25 0.02 0.00 0.00 177.57 177.23 3jri h LEU 55 N -0.88 -1.86 -0.26 2.57 5.85 0.15 0.95 115.31 121.83 3jri h LEU 55 Ca -0.07 0.30 0.05 0.00 0.84 0.00 0.00 57.88 59.01 3jri h LEU 55 Cb 0.59 0.85 -0.08 0.00 0.37 0.00 0.00 40.66 42.39 3jri h LEU 55 CO 0.11 -0.28 -0.42 0.00 -0.34 0.00 0.00 178.44 177.51 3jri h ALA 56 N 0.68 -0.51 -0.43 1.25 0.00 -1.27 0.43 119.26 119.41 3jri h ALA 56 Ca 0.20 0.02 0.12 0.00 0.00 0.00 0.00 54.91 55.26 3jri h ALA 56 Cb 0.50 0.83 -0.02 0.00 0.00 0.00 0.00 17.79 19.10 3jri h ALA 56 CO -0.88 -0.89 0.32 1.49 0.00 0.00 0.00 179.25 179.28 3jri h GLU 57 N -0.41 0.00 0.00 0.00 4.57 -0.63 -1.91 114.58 116.20 3jri h GLU 57 Ca 0.10 0.00 -0.07 0.00 -1.18 0.00 0.00 59.36 58.22 3jri h GLU 57 Cb 0.60 0.00 -0.01 0.00 -0.16 0.00 0.00 28.75 29.18 3jri h GLU 57 CO -0.48 0.00 -0.46 0.28 -1.18 0.00 0.00 179.01 177.18 3jri h VAL 58 N 0.00 0.85 -0.64 0.32 2.07 -0.64 -3.40 116.25 114.81 3jri h VAL 58 Ca 0.20 -1.78 0.13 0.00 0.82 0.00 0.00 66.70 66.08 3jri h VAL 58 Cb 0.84 1.74 -0.11 0.00 -1.52 0.00 0.00 31.29 32.25 3jri h VAL 58 CO -0.00 0.29 0.00 -0.33 0.02 0.00 0.00 177.57 177.55 3jri h GLU 59 N -1.00 0.11 0.12 1.57 5.08 0.56 -2.89 114.58 118.14 3jri h GLU 59 Ca -0.10 -0.01 0.00 0.00 -1.00 0.00 0.00 59.36 58.25 3jri h GLU 59 Cb 0.79 -0.03 -0.02 0.00 0.50 0.00 0.00 28.75 29.99 3jri h GLU 59 CO -0.06 0.08 -0.28 1.96 -1.00 0.00 0.00 179.01 179.70 3jri h GLN 60 N 0.12 -0.42 0.00 2.33 4.20 -1.63 -0.98 115.11 118.72 3jri h GLN 60 Ca 0.33 0.03 -0.02 0.00 0.06 0.00 0.00 58.65 59.05 3jri h GLN 60 Cb 0.54 0.10 -0.00 0.00 0.30 0.00 0.00 27.48 28.42 3jri h GLN 60 CO -0.55 -0.28 -0.08 -1.00 -0.67 0.00 0.00 178.83 176.25 3jri h PRO 61 N -0.44 0.00 0.65 1.46 0.13 -1.75 0.25 132.00 132.31 3jri h PRO 61 Ca -0.01 0.00 -0.03 0.00 -0.87 0.00 0.00 66.00 65.09 3jri h PRO 61 Cb 0.42 0.00 0.01 0.00 0.13 0.00 0.00 31.00 31.56 3jri h PRO 61 CO -0.12 0.08 -0.32 1.25 -0.23 0.00 0.00 178.00 178.66 3jri h LEU 62 N 0.00 -0.76 -0.53 1.56 5.85 -1.27 -0.10 115.31 120.06 3jri h LEU 62 Ca -0.00 0.03 0.11 0.00 0.84 0.00 0.00 57.88 58.85 3jri h LEU 62 Cb 0.23 0.20 -0.09 0.00 0.37 0.00 0.00 40.66 41.36 3jri h LEU 62 CO 0.01 -0.54 -0.04 -0.07 -0.34 0.00 0.00 178.44 177.46 3jri h LEU 63 N -0.89 -0.31 -0.34 2.25 3.38 -0.54 0.33 115.31 119.19 3jri h LEU 63 Ca -0.09 0.14 0.08 0.00 0.09 0.00 0.00 57.88 58.09 3jri h LEU 63 Cb 0.68 0.26 -0.08 0.00 0.09 0.00 0.00 40.66 41.61 3jri h LEU 63 CO 0.14 -0.11 -0.22 -0.78 0.09 0.00 0.00 178.44 177.56 3jri h ASP 64 N 0.08 -0.73 0.41 -0.43 1.82 -0.55 -0.76 116.42 116.25 3jri h ASP 64 Ca 0.27 0.15 -0.18 0.00 -0.39 0.00 0.00 57.03 56.88 3jri h ASP 64 Cb 0.41 0.37 -0.01 0.00 0.68 0.00 0.00 39.33 40.78 3jri h ASP 64 CO -0.48 -0.25 -0.75 -0.03 -1.61 0.00 0.00 179.24 176.12 3jri h MET 65 N -0.17 0.28 -0.27 0.28 4.05 0.62 -2.42 114.93 117.29 3jri h MET 65 Ca 0.17 -0.25 -0.18 0.00 -0.28 0.00 0.00 59.70 59.17 3jri h MET 65 Cb 0.44 0.06 -0.00 0.00 -0.80 0.00 0.00 31.60 31.30 3jri h MET 65 CO -0.45 0.91 -0.53 0.28 0.23 0.00 0.00 176.91 177.35 3jri h VAL 66 N 0.18 1.28 -0.11 -5.77 2.07 0.19 -2.08 116.25 112.01 3jri h VAL 66 Ca -0.03 -1.73 -0.09 0.00 0.82 0.00 0.00 66.70 65.67 3jri h VAL 66 Cb 1.33 1.64 -0.01 0.00 -1.52 0.00 0.00 31.29 32.73 3jri h VAL 66 CO 0.12 0.56 -0.32 0.24 0.02 0.00 0.00 177.57 178.19 3jri h MET 67 N 0.63 0.22 -0.14 1.57 2.86 -1.15 0.50 114.93 119.41 3jri h MET 67 Ca 0.02 -0.08 -0.01 0.00 -2.06 0.00 0.00 59.70 57.57 3jri h MET 67 Cb 1.13 -0.01 -0.01 0.00 0.06 0.00 0.00 31.60 32.77 3jri h MET 67 CO 0.12 0.52 0.07 0.37 1.06 0.00 0.00 176.91 179.05 3jri h GLN 68 N 0.19 0.21 -0.26 1.72 4.15 -1.28 0.24 115.11 120.09 3jri h GLN 68 Ca 0.03 -0.03 -0.01 0.00 0.77 0.00 0.00 58.65 59.40 3jri h GLN 68 Cb 0.67 -0.04 -0.01 0.00 0.21 0.00 0.00 27.48 28.31 3jri h GLN 68 CO 0.05 0.28 0.11 -0.92 -1.93 0.00 0.00 178.83 176.41 3jri h TYR 69 N 0.10 0.38 -0.19 3.99 3.20 -0.79 -2.02 116.97 121.64 3jri h TYR 69 Ca 0.05 -0.02 -0.08 0.00 3.14 0.00 0.00 58.73 61.82 3jri h TYR 69 Cb 0.14 -0.12 -0.04 0.00 1.54 0.00 0.00 36.73 38.25 3jri h TYR 69 CO -0.02 0.38 0.10 0.25 -1.64 0.00 0.00 178.16 177.22 3jri n THR 70 N -4.79 1.19 -3.65 1.81 -2.24 0.11 -4.87 114.28 101.84 3jri n THR 70 Ca -0.03 -0.38 -0.20 0.00 -2.27 0.00 0.00 64.05 61.17 3jri n THR 70 Cb 0.12 -0.74 -0.05 0.00 -2.10 0.00 0.00 70.33 67.55 3jri n THR 70 CO 0.00 0.00 0.00 0.54 -0.57 0.00 0.00 175.07 175.04 3jri n ARG 71 N 0.14 -0.92 -0.15 -0.78 1.74 -0.76 0.80 116.66 116.74 3jri n ARG 71 Ca 0.11 0.03 0.00 0.00 -0.77 0.00 0.00 57.85 57.22 3jri n ARG 71 Cb 0.66 -2.09 0.00 0.00 -1.02 0.00 0.00 32.46 30.01 3jri n ARG 71 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 3jri n GLY 72 N -1.94 1.34 3.56 -0.13 0.00 0.79 -5.01 105.19 103.80 3jri n GLY 72 Ca -0.19 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.42 3jri n GLY 72 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 173.32 173.53 3jri s ASN 73 N -3.03 6.05 0.15 1.61 3.84 0.24 -4.90 114.94 118.90 3jri s ASN 73 Ca 0.00 -0.02 -0.16 0.00 0.21 0.00 0.00 52.86 52.89 3jri s ASN 73 Cb 0.00 -2.55 0.01 0.00 -0.55 0.00 0.00 41.25 38.16 3jri s ASN 73 CO 0.00 -1.83 1.78 1.56 -2.79 0.00 0.00 177.10 175.82 3jri h GLN 74 N 11.04 0.56 -0.16 0.43 4.20 -1.95 -2.86 115.11 126.37 3jri h GLN 74 Ca -0.27 -0.05 0.04 0.00 0.06 0.00 0.00 58.65 58.44 3jri h GLN 74 Cb 1.08 -0.12 -0.05 0.00 0.30 0.00 0.00 27.48 28.69 3jri h GLN 74 CO 1.23 0.41 -0.14 1.15 -0.67 0.00 0.00 178.83 180.81 3jri h THR 75 N 0.55 0.61 -0.45 -0.54 2.02 -1.95 -0.89 112.91 112.25 3jri h THR 75 Ca 0.15 0.00 -0.14 0.00 0.77 0.00 0.00 66.41 67.19 3jri h THR 75 Cb -0.01 0.61 -0.01 0.00 -1.74 0.00 0.00 68.15 67.00 3jri h THR 75 CO -0.03 0.00 -0.25 0.03 0.37 0.00 0.00 175.52 175.65 3jri h ARG 76 N -0.16 0.97 -0.60 6.66 3.08 -1.96 -2.34 114.38 120.02 3jri h ARG 76 Ca 0.10 -0.44 0.04 0.00 0.07 0.00 0.00 59.98 59.76 3jri h ARG 76 Cb 0.31 -0.02 -0.04 0.00 0.08 0.00 0.00 29.97 30.29 3jri h ARG 76 CO -0.26 1.10 0.35 0.00 -1.07 0.00 0.00 179.97 180.10 3jri h ALA 77 N 0.84 0.79 -0.01 0.04 0.00 -1.26 0.16 119.26 119.82 3jri h ALA 77 Ca 0.10 0.00 -0.04 0.00 0.00 0.00 0.00 54.91 54.97 3jri h ALA 77 Cb 0.83 -0.14 -0.01 0.00 0.00 0.00 0.00 17.79 18.47 3jri h ALA 77 CO 0.07 0.05 -0.17 0.00 0.00 0.00 0.00 179.25 179.20 3jri h ALA 78 N 1.29 1.69 -0.04 0.00 0.00 -0.90 -0.46 119.26 120.83 3jri h ALA 78 Ca 0.26 -0.17 -0.18 0.00 0.00 0.00 0.00 54.91 54.82 3jri h ALA 78 Cb 0.09 -0.03 0.01 0.00 0.00 0.00 0.00 17.79 17.86 3jri h ALA 78 CO -0.14 0.23 -0.69 -0.07 0.00 0.00 0.00 179.25 178.59 3jri h LEU 79 N 0.02 0.69 -0.52 0.00 3.38 -0.83 -2.33 115.31 115.72 3jri h LEU 79 Ca 0.00 -0.71 0.05 0.00 0.09 0.00 0.00 57.88 57.31 3jri h LEU 79 Cb 0.32 -0.21 -0.05 0.00 0.09 0.00 0.00 40.66 40.82 3jri h LEU 79 CO 0.02 1.30 0.26 0.24 0.09 0.00 0.00 178.44 180.35 3jri h MET 80 N 0.14 0.49 0.00 1.13 2.86 -0.18 -2.54 114.93 116.82 3jri h MET 80 Ca -0.07 -0.03 -0.05 0.00 -2.06 0.00 0.00 59.70 57.49 3jri h MET 80 Cb 1.36 -0.11 -0.01 0.00 0.06 0.00 0.00 31.60 32.91 3jri h MET 80 CO 0.14 0.33 -0.22 0.52 1.06 0.00 0.00 176.91 178.74 3jri h MET 81 N 0.51 0.00 0.00 1.72 2.86 -1.16 -3.47 114.93 115.39 3jri h MET 81 Ca 0.23 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.87 3jri h MET 81 Cb 0.14 0.00 0.00 0.00 0.06 0.00 0.00 31.60 31.80 3jri h MET 81 CO -0.16 0.22 0.00 0.41 1.06 0.00 0.00 176.91 178.44 3jri n GLY 82 N 0.89 0.66 3.95 8.32 0.00 -0.91 -5.06 105.19 113.04 3jri n GLY 82 Ca 0.02 0.00 -0.24 0.00 0.00 0.00 0.00 46.02 45.81 3jri n GLY 82 CO 0.00 0.00 0.00 -0.26 0.00 0.00 0.00 173.32 173.06 3jri s ILE 83 N -2.17 5.26 0.81 -0.61 -0.00 -0.98 -5.01 121.20 118.49 3jri s ILE 83 Ca 0.00 -0.85 -0.13 0.00 -0.00 0.00 0.00 60.65 59.67 3jri s ILE 83 Cb 0.00 -3.78 0.08 0.00 -0.00 0.00 0.00 42.46 38.76 3jri s ILE 83 CO 0.00 -0.21 1.19 -3.20 -0.00 0.00 0.00 174.94 172.73 3jri n ASN 84 N -0.95 1.01 0.23 4.36 5.15 -1.26 -4.27 115.26 119.53 3jri n ASN 84 Ca -0.08 0.59 0.06 0.00 -0.60 0.00 0.00 54.58 54.56 3jri n ASN 84 Cb 0.55 -1.51 0.53 0.00 -0.53 0.00 0.00 39.78 38.83 3jri n ASN 84 CO 0.00 0.00 0.00 -0.09 1.40 0.00 0.00 177.26 178.57 3jri h ARG 85 N -0.87 0.00 -0.12 1.20 2.43 -1.91 -2.47 114.38 112.64 3jri h ARG 85 Ca -0.46 0.00 -0.17 0.00 -0.81 0.00 0.00 59.98 58.54 3jri h ARG 85 Cb 1.30 0.00 -0.01 0.00 -0.42 0.00 0.00 29.97 30.84 3jri h ARG 85 CO 0.46 0.19 -0.63 0.78 -1.51 0.00 0.00 179.97 179.25 3jri h GLY 86 N 0.66 0.47 2.00 2.80 0.00 -1.98 -2.25 103.07 104.77 3jri h GLY 86 Ca -0.00 -0.60 -0.16 0.00 0.00 0.00 0.00 47.33 46.57 3jri h GLY 86 CO 0.02 0.53 -0.75 -0.91 0.00 0.00 0.00 176.54 175.44 3jri h THR 87 N 0.31 1.30 -0.21 4.70 1.35 -1.85 -2.80 112.91 115.71 3jri h THR 87 Ca -0.01 -2.82 -0.02 0.00 -0.55 0.00 0.00 66.41 63.01 3jri h THR 87 Cb 1.18 2.63 -0.01 0.00 -1.73 0.00 0.00 68.15 70.23 3jri h THR 87 CO 0.11 0.74 0.06 0.25 -0.25 0.00 0.00 175.52 176.43 3jri h LEU 88 N 0.00 0.31 -0.16 3.87 6.46 -1.40 -1.81 115.31 122.57 3jri h LEU 88 Ca -0.01 -0.21 0.04 0.00 -0.12 0.00 0.00 57.88 57.58 3jri h LEU 88 Cb 1.57 -0.08 -0.05 0.00 -0.73 0.00 0.00 40.66 41.38 3jri h LEU 88 CO 0.10 0.44 -0.12 -0.09 -0.62 0.00 0.00 178.44 178.15 3jri h ARG 89 N 0.16 -0.12 -0.72 1.25 2.43 -1.40 -1.28 114.38 114.70 3jri h ARG 89 Ca 0.07 0.01 0.07 0.00 -0.81 0.00 0.00 59.98 59.31 3jri h ARG 89 Cb 0.25 0.03 -0.06 0.00 -0.42 0.00 0.00 29.97 29.77 3jri h ARG 89 CO -0.00 -0.08 0.41 0.87 -1.51 0.00 0.00 179.97 179.65 3jri h LYS 90 N -0.13 0.72 0.05 0.20 1.57 -1.35 -1.06 116.57 116.57 3jri h LYS 90 Ca 0.10 -0.04 0.01 0.00 -1.87 0.00 0.00 60.65 58.84 3jri h LYS 90 Cb 0.27 -0.16 -0.01 0.00 0.08 0.00 0.00 32.23 32.41 3jri h LYS 90 CO -0.24 0.47 -0.09 0.87 -0.57 0.00 0.00 179.45 179.90 3jri h LYS 91 N 0.74 -0.17 -0.67 3.15 1.57 -0.97 -1.52 116.57 118.69 3jri h LYS 91 Ca 0.32 0.01 0.01 0.00 -1.87 0.00 0.00 60.65 59.13 3jri h LYS 91 Cb 0.21 0.04 -0.03 0.00 0.08 0.00 0.00 32.23 32.53 3jri h LYS 91 CO -0.19 -0.12 0.45 -0.07 -0.57 0.00 0.00 179.45 178.95 3jri h LEU 92 N -0.18 0.77 0.71 2.94 3.38 -0.34 -1.43 115.31 121.16 3jri h LEU 92 Ca 0.02 -0.02 -0.03 0.00 0.09 0.00 0.00 57.88 57.93 3jri h LEU 92 Cb 0.19 -0.19 0.01 0.00 0.09 0.00 0.00 40.66 40.76 3jri h LEU 92 CO -0.05 0.55 -0.34 0.50 0.09 0.00 0.00 178.44 179.19 3jri h LYS 93 N 0.90 -0.92 -0.88 1.13 3.64 -1.02 0.46 116.57 119.88 3jri h LYS 93 Ca 0.25 0.06 0.30 0.00 -1.27 0.00 0.00 60.65 59.99 3jri h LYS 93 Cb -0.09 0.21 -0.16 0.00 -0.41 0.00 0.00 32.23 31.78 3jri h LYS 93 CO -0.06 -0.61 0.22 1.17 -2.27 0.00 0.00 179.45 177.90 3jri n LYS 94 N -5.49 -0.06 -0.61 1.90 4.81 -0.59 0.08 118.16 118.20 3jri n LYS 94 Ca -0.14 1.28 0.10 0.00 -0.87 0.00 0.00 58.31 58.67 3jri n LYS 94 Cb 0.39 -2.14 0.36 0.00 0.02 0.00 0.00 35.03 33.66 3jri n LYS 94 CO 0.00 0.00 0.00 0.66 1.17 0.00 0.00 177.40 179.23 3jri n TYR 95 N -5.16 1.47 -3.99 5.64 4.01 -0.62 -4.94 117.16 113.56 3jri n TYR 95 Ca 0.26 -0.61 -0.28 0.00 -0.16 0.00 0.00 57.90 57.11 3jri n TYR 95 Cb 0.88 -0.23 -0.01 0.00 -0.31 0.00 0.00 39.34 39.66 3jri n TYR 95 CO 0.00 0.00 0.00 0.41 -0.46 0.00 0.00 176.86 176.81 3jri n GLY 96 N 1.15 -0.32 3.31 2.72 0.00 0.11 -4.90 105.19 107.26 3jri n GLY 96 Ca 0.26 0.15 -0.46 0.00 0.00 0.00 0.00 46.02 45.97 3jri n GLY 96 CO 0.00 0.00 0.00 1.06 0.00 0.00 0.00 173.32 174.38 3jri s MET 97 N -6.61 3.32 0.00 1.61 -1.94 0.14 -5.01 119.30 110.82 3jri s MET 97 Ca 0.27 -2.20 0.00 0.00 -1.71 0.00 0.00 55.69 52.05 3jri s MET 97 Cb -0.14 -4.34 0.00 0.00 2.01 0.00 0.00 34.83 32.36 3jri s MET 97 CO 0.88 -1.29 0.00 0.09 -0.01 0.00 0.00 175.02 174.69