#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3jr9 s PHE 2 N 0.00 2.90 0.26 1.12 0.40 -1.26 -5.10 117.98 116.30 3jr9 s PHE 2 Ca 0.00 -1.14 -0.24 0.00 -0.60 0.00 0.00 56.93 54.95 3jr9 s PHE 2 Cb 0.00 -2.04 -0.09 0.00 0.51 0.00 0.00 43.02 41.40 3jr9 s PHE 2 CO 0.00 -0.62 0.84 -1.21 0.70 0.00 0.00 175.22 174.93 3jr9 s GLU 3 N 1.39 4.47 0.11 0.44 2.02 -1.26 -4.99 118.70 120.89 3jr9 s GLU 3 Ca 0.05 1.13 -0.31 0.00 0.02 0.00 0.00 54.97 55.86 3jr9 s GLU 3 Cb -0.14 -2.92 -0.09 0.00 0.10 0.00 0.00 34.13 31.09 3jr9 s GLU 3 CO -0.06 0.38 1.57 -1.14 0.02 0.00 0.00 175.26 176.03 3jr9 s GLN 4 N -1.86 4.22 -0.33 1.61 0.74 -1.26 -4.98 119.66 117.81 3jr9 s GLN 4 Ca 0.45 2.30 -0.02 0.00 0.05 0.00 0.00 55.36 58.14 3jr9 s GLN 4 Cb -0.19 -3.36 0.07 0.00 1.10 0.00 0.00 33.01 30.63 3jr9 s GLN 4 CO 0.23 -0.63 0.06 0.50 -0.55 0.00 0.00 175.29 174.90 3jr9 s ARG 5 N 1.78 2.28 0.81 1.67 3.52 -1.26 -5.11 118.95 122.63 3jr9 s ARG 5 Ca 0.71 -1.44 -0.11 0.00 -0.13 0.00 0.00 55.73 54.76 3jr9 s ARG 5 Cb -0.41 -3.30 0.08 0.00 -1.56 0.00 0.00 34.95 29.76 3jr9 s ARG 5 CO 0.31 -0.76 1.10 0.14 -0.81 0.00 0.00 175.30 175.29 3jr9 s VAL 6 N 1.21 3.09 0.33 7.11 -7.23 -1.26 -4.86 120.40 118.79 3jr9 s VAL 6 Ca -0.01 0.35 0.01 0.00 -1.81 0.00 0.00 61.98 60.53 3jr9 s VAL 6 Cb -0.20 -2.77 0.27 0.00 0.56 0.00 0.00 36.38 34.23 3jr9 s VAL 6 CO -0.02 -0.46 1.99 0.78 -0.31 0.00 0.00 175.10 177.07 3jr9 h ASN 7 N -1.28 0.81 0.31 4.85 -0.26 -2.02 -1.23 115.58 116.77 3jr9 h ASN 7 Ca -0.44 -0.02 0.00 0.00 -0.56 0.00 0.00 56.30 55.28 3jr9 h ASN 7 Cb 1.24 -0.20 0.00 0.00 -1.06 0.00 0.00 38.32 38.30 3jr9 h ASN 7 CO 0.50 0.58 0.00 0.77 -1.06 0.00 0.00 177.43 178.22 3jr9 h SER 8 N 0.95 0.00 -0.21 5.81 4.64 -1.94 -2.77 113.55 120.03 3jr9 h SER 8 Ca 0.28 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.60 3jr9 h SER 8 Cb -0.06 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.03 3jr9 h SER 8 CO -0.07 0.00 0.00 -0.67 -0.87 0.00 0.00 176.83 175.22 3jr9 n ASP 9 N -2.69 2.62 -0.03 4.97 2.03 -0.48 -4.19 116.55 118.79 3jr9 n ASP 9 Ca -0.01 -1.78 -0.16 0.00 0.52 0.00 0.00 54.79 53.36 3jr9 n ASP 9 Cb 0.13 -0.14 -0.09 0.00 -0.72 0.00 0.00 41.12 40.30 3jr9 n ASP 9 CO 0.00 0.00 0.00 0.58 -1.92 0.00 0.00 177.20 175.86 3jr9 h VAL 10 N 2.58 1.38 -3.46 5.18 2.07 -1.36 -3.41 116.25 119.23 3jr9 h VAL 10 Ca 0.00 -1.83 -0.72 0.00 0.82 0.00 0.00 66.70 64.97 3jr9 h VAL 10 Cb 0.67 2.25 -0.27 0.00 -1.52 0.00 0.00 31.29 32.42 3jr9 h VAL 10 CO 0.00 0.54 -0.47 -0.76 0.02 0.00 0.00 177.57 176.91 3jr9 s LEU 11 N -8.59 5.13 0.14 2.57 1.43 -1.26 -5.08 118.68 113.03 3jr9 s LEU 11 Ca -0.13 -1.45 0.06 0.00 -1.03 0.00 0.00 54.13 51.58 3jr9 s LEU 11 Cb 0.05 -2.00 -0.04 0.00 0.03 0.00 0.00 46.19 44.23 3jr9 s LEU 11 CO 0.82 -0.53 -0.14 0.42 0.23 0.00 0.00 176.35 177.15 3jr9 s THR 12 N 1.44 1.43 -0.03 5.49 -4.23 -1.26 -0.78 115.64 117.70 3jr9 s THR 12 Ca 0.03 -1.87 0.04 0.00 -1.18 0.00 0.00 61.69 58.71 3jr9 s THR 12 Cb -0.23 -1.70 -0.00 0.00 1.34 0.00 0.00 72.50 71.91 3jr9 s THR 12 CO 0.03 -0.48 -0.14 -0.69 -0.54 0.00 0.00 174.62 172.79 3jr9 s VAL 13 N -2.44 1.16 0.08 2.29 1.01 0.47 -4.89 120.40 118.08 3jr9 s VAL 13 Ca 0.13 -0.59 -0.31 0.00 0.00 0.00 0.00 61.98 61.21 3jr9 s VAL 13 Cb -0.03 -0.99 -0.07 0.00 0.00 0.00 0.00 36.38 35.28 3jr9 s VAL 13 CO 0.04 0.34 1.46 -0.44 0.00 0.00 0.00 175.10 176.50 3jr9 s SER 14 N -0.04 6.76 0.28 3.32 0.01 -1.26 -1.42 113.70 121.34 3jr9 s SER 14 Ca -0.00 2.32 0.04 0.00 1.31 0.00 0.00 55.95 59.61 3jr9 s SER 14 Cb -0.09 -2.57 -0.06 0.00 0.21 0.00 0.00 66.02 63.51 3jr9 s SER 14 CO 0.01 -0.74 0.03 0.42 0.41 0.00 0.00 173.24 173.37 3jr9 s THR 15 N 1.80 1.09 -0.15 1.44 -4.23 0.13 -4.95 115.64 110.78 3jr9 s THR 15 Ca 0.67 -2.02 -0.01 0.00 -1.18 0.00 0.00 61.69 59.15 3jr9 s THR 15 Cb -0.36 -2.58 -0.01 0.00 1.34 0.00 0.00 72.50 70.89 3jr9 s THR 15 CO 0.30 -0.15 -0.12 -0.69 -0.54 0.00 0.00 174.62 173.42 3jr9 s VAL 16 N -3.37 3.01 0.61 2.29 1.01 -1.26 -1.08 120.40 121.60 3jr9 s VAL 16 Ca 0.33 -0.66 0.03 0.00 0.00 0.00 0.00 61.98 61.68 3jr9 s VAL 16 Cb 0.07 -2.28 0.08 0.00 0.00 0.00 0.00 36.38 34.24 3jr9 s VAL 16 CO 0.12 0.51 0.84 0.54 0.00 0.00 0.00 175.10 177.11 3jr9 s ASN 17 N 0.64 4.92 0.10 3.32 4.22 -0.49 -4.90 114.94 122.76 3jr9 s ASN 17 Ca -0.07 -0.35 0.06 0.00 -2.14 0.00 0.00 52.86 50.36 3jr9 s ASN 17 Cb -0.15 -0.29 0.32 0.00 1.28 0.00 0.00 41.25 42.41 3jr9 s ASN 17 CO 0.03 -1.42 1.11 -1.54 -2.04 0.00 0.00 177.10 173.23 3jr9 n SER 18 N -2.46 0.15 -1.47 3.54 3.41 -1.26 0.24 113.62 115.77 3jr9 n SER 18 Ca 0.12 0.50 0.08 0.00 -0.26 0.00 0.00 58.87 59.31 3jr9 n SER 18 Cb 0.60 -0.51 0.34 0.00 -0.26 0.00 0.00 64.21 64.39 3jr9 n SER 18 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 3jr9 n GLN 19 N -1.66 4.05 -3.84 4.33 3.00 -1.26 -4.96 117.38 117.04 3jr9 n GLN 19 Ca -0.00 -3.01 -0.28 0.00 -0.01 0.00 0.00 57.00 53.70 3jr9 n GLN 19 Cb 0.10 -2.07 0.04 0.00 0.00 0.00 0.00 30.24 28.32 3jr9 n GLN 19 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.06 176.81 3jr9 n ASP 20 N 0.23 -4.72 -4.46 1.08 8.00 0.14 -4.99 116.55 111.82 3jr9 n ASP 20 Ca 0.25 -0.74 -0.31 0.00 0.71 0.00 0.00 54.79 54.70 3jr9 n ASP 20 Cb 1.05 -4.11 -0.12 0.00 -0.02 0.00 0.00 41.12 37.91 3jr9 n ASP 20 CO 0.00 0.00 0.00 -1.58 -0.39 0.00 0.00 177.20 175.23 3jr9 s GLN 21 N -6.50 2.06 -0.18 -1.24 2.00 -1.25 -4.88 119.66 109.67 3jr9 s GLN 21 Ca 0.58 -0.99 -0.21 0.00 -2.00 0.00 0.00 55.36 52.74 3jr9 s GLN 21 Cb -0.29 -2.19 -0.03 0.00 0.80 0.00 0.00 33.01 31.31 3jr9 s GLN 21 CO 0.81 0.54 0.65 0.08 -0.50 0.00 0.00 175.29 176.87 3jr9 s VAL 22 N -0.95 5.01 0.09 1.34 1.01 -1.26 -1.39 120.40 124.25 3jr9 s VAL 22 Ca 0.15 1.24 0.01 0.00 0.00 0.00 0.00 61.98 63.38 3jr9 s VAL 22 Cb -0.11 -3.97 -0.04 0.00 0.00 0.00 0.00 36.38 32.27 3jr9 s VAL 22 CO 0.06 0.12 -0.04 0.42 0.00 0.00 0.00 175.10 175.66 3jr9 s THR 23 N 1.80 0.48 -0.34 3.92 -4.23 -0.24 -4.95 115.64 112.07 3jr9 s THR 23 Ca 0.30 -1.89 -0.15 0.00 -1.18 0.00 0.00 61.69 58.77 3jr9 s THR 23 Cb -0.16 -1.67 -0.01 0.00 1.34 0.00 0.00 72.50 72.00 3jr9 s THR 23 CO 0.11 -0.87 0.36 -1.10 -0.54 0.00 0.00 174.62 172.58 3jr9 s GLN 24 N -3.88 3.56 0.09 3.99 -1.52 -1.26 0.20 119.66 120.83 3jr9 s GLN 24 Ca 0.11 -0.42 0.07 0.00 -1.95 0.00 0.00 55.36 53.17 3jr9 s GLN 24 Cb 0.06 -3.81 -0.04 0.00 -0.22 0.00 0.00 33.01 29.01 3jr9 s GLN 24 CO -0.06 -0.53 -0.10 0.15 -0.25 0.00 0.00 175.29 174.51 3jr9 s LYS 25 N 2.02 2.19 0.51 2.91 1.02 -0.51 -4.84 119.74 123.04 3jr9 s LYS 25 Ca 0.12 -0.98 -0.20 0.00 0.02 0.00 0.00 55.97 54.93 3jr9 s LYS 25 Cb -0.17 -2.33 -0.10 0.00 -0.52 0.00 0.00 37.83 34.71 3jr9 s LYS 25 CO 0.12 0.52 0.54 -2.30 -0.92 0.00 0.00 175.35 173.31 3jr9 n PRO 26 N 0.86 0.57 0.01 -1.68 -0.02 -1.26 -0.40 135.00 133.08 3jr9 n PRO 26 Ca -0.14 0.22 -0.00 0.00 -2.02 0.00 0.00 63.50 61.55 3jr9 n PRO 26 Cb 0.52 -1.64 0.29 0.00 -0.02 0.00 0.00 33.50 32.65 3jr9 n PRO 26 CO 0.00 0.00 0.00 1.25 1.98 0.00 0.00 175.50 178.73 3jr9 h LEU 27 N 0.49 0.47 -0.94 2.45 5.85 -1.15 -2.50 115.31 120.00 3jr9 h LEU 27 Ca -0.44 -0.10 0.17 0.00 0.84 0.00 0.00 57.88 58.35 3jr9 h LEU 27 Cb 1.40 -0.12 -0.16 0.00 0.37 0.00 0.00 40.66 42.14 3jr9 h LEU 27 CO 0.49 0.58 -0.30 0.54 -0.34 0.00 0.00 178.44 179.41 3jr9 n ARG 28 N -4.25 -0.15 -0.02 1.25 1.74 -1.26 -1.24 116.66 112.73 3jr9 n ARG 28 Ca 0.01 1.45 -0.04 0.00 -0.77 0.00 0.00 57.85 58.50 3jr9 n ARG 28 Cb 0.27 -2.16 0.20 0.00 -1.02 0.00 0.00 32.46 29.75 3jr9 n ARG 28 CO 0.00 0.00 0.00 -0.44 -1.52 0.00 0.00 177.63 175.67 3jr9 h ASP 29 N 0.00 0.56 -0.77 0.55 3.32 -1.80 0.12 116.42 118.40 3jr9 h ASP 29 Ca 0.39 -0.17 -0.05 0.00 0.02 0.00 0.00 57.03 57.22 3jr9 h ASP 29 Cb 0.62 -0.15 -0.03 0.00 0.22 0.00 0.00 39.33 39.99 3jr9 h ASP 29 CO -0.95 0.75 0.27 0.28 -1.72 0.00 0.00 179.24 177.87 3jr9 h SER 30 N 0.51 1.10 -0.48 6.45 0.02 -1.20 -0.03 113.55 119.92 3jr9 h SER 30 Ca 0.09 -0.19 -0.10 0.00 -0.84 0.00 0.00 61.79 60.75 3jr9 h SER 30 Cb 0.59 -0.29 -0.02 0.00 0.14 0.00 0.00 62.40 62.83 3jr9 h SER 30 CO 0.04 1.00 -0.07 0.58 -1.14 0.00 0.00 176.83 177.23 3jr9 h VAL 31 N 1.14 1.27 -0.05 2.27 2.07 -0.43 -1.64 116.25 120.88 3jr9 h VAL 31 Ca 0.25 -1.19 0.02 0.00 0.82 0.00 0.00 66.70 66.60 3jr9 h VAL 31 Cb 0.27 1.05 -0.02 0.00 -1.52 0.00 0.00 31.29 31.08 3jr9 h VAL 31 CO -0.01 0.41 -0.05 0.11 0.02 0.00 0.00 177.57 178.05 3jr9 h LYS 32 N 0.76 -0.06 -0.19 1.57 1.57 -0.47 -2.59 116.57 117.17 3jr9 h LYS 32 Ca 0.13 0.00 -0.01 0.00 -1.87 0.00 0.00 60.65 58.90 3jr9 h LYS 32 Cb 0.62 0.01 -0.01 0.00 0.08 0.00 0.00 32.23 32.93 3jr9 h LYS 32 CO 0.04 -0.04 0.08 0.37 -0.57 0.00 0.00 179.45 179.33 3jr9 h GLN 33 N -0.06 0.28 -1.00 3.15 4.15 -0.91 0.11 115.11 120.83 3jr9 h GLN 33 Ca 0.04 -0.05 0.20 0.00 0.77 0.00 0.00 58.65 59.61 3jr9 h GLN 33 Cb 0.11 -0.05 -0.11 0.00 0.21 0.00 0.00 27.48 27.65 3jr9 h GLN 33 CO -0.09 0.34 0.61 0.00 -1.93 0.00 0.00 178.83 177.76 3jr9 h ALA 34 N 0.93 1.75 0.04 3.38 0.00 -1.27 -0.85 119.26 123.24 3jr9 h ALA 34 Ca 0.06 0.08 -0.22 0.00 0.00 0.00 0.00 54.91 54.84 3jr9 h ALA 34 Cb 0.16 -0.06 0.02 0.00 0.00 0.00 0.00 17.79 17.91 3jr9 h ALA 34 CO -0.01 -0.13 -0.87 -0.07 0.00 0.00 0.00 179.25 178.17 3jr9 h LEU 35 N 0.70 0.70 -0.79 0.00 3.38 -0.95 -0.79 115.31 117.56 3jr9 h LEU 35 Ca 0.58 -0.79 0.13 0.00 0.09 0.00 0.00 57.88 57.90 3jr9 h LEU 35 Cb 0.99 -0.22 -0.09 0.00 0.09 0.00 0.00 40.66 41.44 3jr9 h LEU 35 CO -0.38 1.40 0.39 0.11 0.09 0.00 0.00 178.44 180.05 3jr9 h LYS 36 N 0.08 0.57 -0.29 1.13 1.57 -0.20 -0.31 116.57 119.11 3jr9 h LYS 36 Ca -0.12 -0.03 -0.10 0.00 -1.87 0.00 0.00 60.65 58.53 3jr9 h LYS 36 Cb 1.57 -0.13 -0.01 0.00 0.08 0.00 0.00 32.23 33.75 3jr9 h LYS 36 CO 0.17 0.37 -0.21 -0.97 -0.57 0.00 0.00 179.45 178.25 3jr9 h ASN 37 N 0.58 0.68 -0.71 0.86 -1.24 -1.18 -2.33 115.58 112.25 3jr9 h ASN 37 Ca 0.42 -0.44 0.03 0.00 0.71 0.00 0.00 56.30 57.02 3jr9 h ASN 37 Cb 0.57 -0.19 -0.04 0.00 0.73 0.00 0.00 38.32 39.39 3jr9 h ASN 37 CO -0.34 0.98 0.47 0.22 -1.29 0.00 0.00 177.43 177.46 3jr9 h TYR 38 N 0.39 0.84 -0.08 0.67 5.03 -0.59 -2.33 116.97 120.90 3jr9 h TYR 38 Ca 0.06 0.02 -0.18 0.00 2.58 0.00 0.00 58.73 61.21 3jr9 h TYR 38 Cb 0.75 -0.28 -0.01 0.00 1.55 0.00 0.00 36.73 38.74 3jr9 h TYR 38 CO 0.07 0.50 -0.72 0.74 -1.32 0.00 0.00 178.16 177.43 3jr9 h PHE 39 N 0.88 0.53 -0.44 -3.82 0.04 -0.96 -3.01 116.94 110.16 3jr9 h PHE 39 Ca 0.28 -0.23 0.07 0.00 2.80 0.00 0.00 57.97 60.88 3jr9 h PHE 39 Cb 0.02 -0.08 -0.06 0.00 2.20 0.00 0.00 35.95 38.03 3jr9 h PHE 39 CO -0.00 0.98 0.09 0.00 -0.60 0.00 0.00 178.31 178.79 3jr9 h ALA 40 N 0.95 0.48 0.00 2.45 0.00 -0.87 -0.64 119.26 121.63 3jr9 h ALA 40 Ca -0.03 0.09 0.00 0.00 0.00 0.00 0.00 54.91 54.97 3jr9 h ALA 40 Cb 1.29 0.11 0.00 0.00 0.00 0.00 0.00 17.79 19.19 3jr9 h ALA 40 CO 0.12 -0.31 0.00 1.04 0.00 0.00 0.00 179.25 180.10 3jr9 n GLN 41 N -5.10 0.09 -2.95 0.00 3.00 -1.08 -4.05 117.38 107.30 3jr9 n GLN 41 Ca 0.04 0.32 -0.43 0.00 -0.01 0.00 0.00 57.00 56.91 3jr9 n GLN 41 Cb 0.20 -1.67 0.01 0.00 0.00 0.00 0.00 30.24 28.78 3jr9 n GLN 41 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 177.06 176.95 3jr9 n LEU 42 N -1.85 6.35 -3.88 1.08 7.94 -0.25 -4.89 117.00 121.50 3jr9 n LEU 42 Ca 0.03 -5.11 -0.28 0.00 -1.11 0.00 0.00 56.01 49.54 3jr9 n LEU 42 Cb 0.21 -1.33 -0.12 0.00 0.53 0.00 0.00 43.42 42.71 3jr9 n LEU 42 CO 0.17 1.60 -0.07 0.54 -1.11 0.00 0.00 177.39 178.52 3jr9 s ASN 43 N -1.01 4.59 -0.35 1.96 4.22 -1.26 -4.24 114.94 118.84 3jr9 s ASN 43 Ca 0.32 -3.68 0.14 0.00 -2.14 0.00 0.00 52.86 47.51 3jr9 s ASN 43 Cb 0.04 -1.58 0.39 0.00 1.28 0.00 0.00 41.25 41.38 3jr9 s ASN 43 CO 0.07 -0.11 0.81 0.61 -2.04 0.00 0.00 177.10 176.44 3jr9 n GLY 44 N 2.20 2.85 3.61 0.45 0.00 -1.26 -5.16 105.19 107.89 3jr9 n GLY 44 Ca 0.18 -1.54 -0.35 0.00 0.00 0.00 0.00 46.02 44.30 3jr9 n GLY 44 CO 0.00 0.00 0.00 -0.18 0.00 0.00 0.00 173.32 173.14 3jr9 n GLN 45 N 0.16 0.47 -3.01 1.61 -0.06 -1.26 -5.01 117.38 110.27 3jr9 n GLN 45 Ca 0.19 0.22 -0.31 0.00 -2.00 0.00 0.00 57.00 55.10 3jr9 n GLN 45 Cb 0.72 -2.23 -0.04 0.00 -4.06 0.00 0.00 30.24 24.63 3jr9 n GLN 45 CO 0.00 0.00 0.00 0.16 -0.20 0.00 0.00 177.06 177.02 3jr9 s ASP 46 N -1.68 6.59 0.19 1.69 -4.77 -1.26 -4.98 116.67 112.44 3jr9 s ASP 46 Ca 0.73 1.12 0.10 0.00 -3.30 0.00 0.00 52.55 51.20 3jr9 s ASP 46 Cb -0.34 -2.31 -0.04 0.00 -1.09 0.00 0.00 42.92 39.14 3jr9 s ASP 46 CO 0.51 -0.31 -0.21 -0.69 0.70 0.00 0.00 175.17 175.17 3jr9 s VAL 47 N -2.21 2.13 0.00 2.11 1.01 -1.26 -5.06 120.40 117.12 3jr9 s VAL 47 Ca 0.51 -2.01 0.06 0.00 0.00 0.00 0.00 61.98 60.53 3jr9 s VAL 47 Cb -0.10 -2.02 0.10 0.00 0.00 0.00 0.00 36.38 34.36 3jr9 s VAL 47 CO 0.27 -0.23 1.02 -0.46 0.00 0.00 0.00 175.10 175.70 3jr9 n ASN 48 N 0.20 -0.49 -0.30 3.32 6.94 -1.26 -4.94 115.26 118.74 3jr9 n ASN 48 Ca -0.12 -1.96 0.00 0.00 -0.02 0.00 0.00 54.58 52.48 3jr9 n ASN 48 Cb 0.57 0.14 0.00 0.00 -2.36 0.00 0.00 39.78 38.13 3jr9 n ASN 48 CO 0.00 0.00 0.00 -0.90 -1.03 0.00 0.00 177.26 175.33 3jr9 n ASP 49 N 0.11 0.00 0.07 0.53 5.75 -1.26 -4.98 116.55 116.77 3jr9 n ASP 49 Ca -0.19 -1.26 0.02 0.00 -0.01 0.00 0.00 54.79 53.36 3jr9 n ASP 49 Cb 0.79 -0.05 0.37 0.00 -1.03 0.00 0.00 41.12 41.20 3jr9 n ASP 49 CO 0.00 0.00 0.00 0.25 -0.11 0.00 0.00 177.20 177.34 3jr9 h LEU 50 N 0.00 0.33 0.08 -2.12 5.85 -1.99 0.18 115.31 117.64 3jr9 h LEU 50 Ca 0.00 -0.06 -0.00 0.00 0.84 0.00 0.00 57.88 58.66 3jr9 h LEU 50 Cb 1.10 -0.09 0.00 0.00 0.37 0.00 0.00 40.66 42.05 3jr9 h LEU 50 CO 0.00 0.42 -0.04 0.22 -0.34 0.00 0.00 178.44 178.71 3jr9 h TYR 51 N 0.34 -0.10 -0.66 1.25 3.20 -1.99 -2.22 116.97 116.80 3jr9 h TYR 51 Ca 0.08 -0.00 -0.04 0.00 3.14 0.00 0.00 58.73 61.90 3jr9 h TYR 51 Cb 0.30 0.03 -0.03 0.00 1.54 0.00 0.00 36.73 38.57 3jr9 h TYR 51 CO 0.01 0.32 0.25 1.49 -1.64 0.00 0.00 178.16 178.59 3jr9 h GLU 52 N -0.55 0.97 -0.10 1.82 4.57 -1.81 0.24 114.58 119.72 3jr9 h GLU 52 Ca -0.01 -0.16 0.02 0.00 -1.18 0.00 0.00 59.36 58.02 3jr9 h GLU 52 Cb 0.46 -0.16 -0.02 0.00 -0.16 0.00 0.00 28.75 28.87 3jr9 h GLU 52 CO 0.02 0.80 -0.00 1.25 -1.18 0.00 0.00 179.01 179.89 3jr9 h LEU 53 N 0.95 -0.05 0.00 1.64 5.85 -0.68 -1.33 115.31 121.69 3jr9 h LEU 53 Ca 0.22 0.02 -0.00 0.00 0.84 0.00 0.00 57.88 58.96 3jr9 h LEU 53 Cb 0.20 0.04 0.00 0.00 0.37 0.00 0.00 40.66 41.27 3jr9 h LEU 53 CO -0.02 -0.01 -0.00 0.58 -0.34 0.00 0.00 178.44 178.65 3jr9 h VAL 54 N 0.03 1.30 -0.74 1.05 2.07 -1.02 -2.87 116.25 116.08 3jr9 h VAL 54 Ca 0.05 -0.91 0.16 0.00 0.82 0.00 0.00 66.70 66.82 3jr9 h VAL 54 Cb 0.06 1.92 -0.12 0.00 -1.52 0.00 0.00 31.29 31.63 3jr9 h VAL 54 CO -0.08 0.24 0.14 0.25 0.02 0.00 0.00 177.57 178.13 3jr9 h LEU 55 N -0.39 -0.07 -0.54 2.57 5.85 -0.44 -0.57 115.31 121.72 3jr9 h LEU 55 Ca -0.00 0.16 -0.06 0.00 0.84 0.00 0.00 57.88 58.82 3jr9 h LEU 55 Cb 0.39 0.23 -0.02 0.00 0.37 0.00 0.00 40.66 41.63 3jr9 h LEU 55 CO 0.00 -0.08 0.11 0.00 -0.34 0.00 0.00 178.44 178.13 3jr9 h ALA 56 N 1.63 0.71 0.00 1.25 0.00 -1.24 0.29 119.26 121.90 3jr9 h ALA 56 Ca 0.42 -0.23 -0.01 0.00 0.00 0.00 0.00 54.91 55.08 3jr9 h ALA 56 Cb 0.73 -0.20 -0.00 0.00 0.00 0.00 0.00 17.79 18.31 3jr9 h ALA 56 CO -0.55 0.43 -0.07 1.49 0.00 0.00 0.00 179.25 180.55 3jr9 h GLU 57 N 0.76 0.00 0.02 0.00 4.57 -0.90 -2.66 114.58 116.38 3jr9 h GLU 57 Ca 0.17 0.00 -0.37 0.00 -1.18 0.00 0.00 59.36 57.97 3jr9 h GLU 57 Cb 0.37 0.00 -0.06 0.00 -0.16 0.00 0.00 28.75 28.90 3jr9 h GLU 57 CO 0.01 0.07 -2.32 0.28 -1.18 0.00 0.00 179.01 175.87 3jr9 n VAL 58 N -4.07 1.53 -0.11 0.32 0.31 -0.73 -4.41 118.33 111.18 3jr9 n VAL 58 Ca -0.03 -0.67 -0.11 0.00 -0.01 0.00 0.00 64.34 63.53 3jr9 n VAL 58 Cb 0.15 -1.23 -0.03 0.00 -0.91 0.00 0.00 33.84 31.83 3jr9 n VAL 58 CO 0.00 0.00 0.00 -0.33 -1.32 0.00 0.00 176.83 175.18 3jr9 h GLU 59 N 0.01 0.57 -0.09 5.55 5.08 -0.36 -3.03 114.58 122.31 3jr9 h GLU 59 Ca -0.52 -0.19 0.04 0.00 -1.00 0.00 0.00 59.36 57.68 3jr9 h GLU 59 Cb 2.01 -0.05 -0.06 0.00 0.50 0.00 0.00 28.75 31.15 3jr9 h GLU 59 CO -0.02 0.72 -0.36 0.37 -1.00 0.00 0.00 179.01 178.72 3jr9 h GLN 60 N 0.36 -0.45 -0.15 2.33 5.75 -1.70 0.15 115.11 121.40 3jr9 h GLN 60 Ca 0.09 0.03 -0.11 0.00 -0.15 0.00 0.00 58.65 58.51 3jr9 h GLN 60 Cb 0.48 0.10 -0.01 0.00 1.07 0.00 0.00 27.48 29.12 3jr9 h GLN 60 CO 0.02 -0.30 -0.38 -1.35 -2.65 0.00 0.00 178.83 174.18 3jr9 h PRO 61 N -0.46 0.32 -0.23 -2.39 0.11 -1.77 0.30 132.00 127.87 3jr9 h PRO 61 Ca 0.08 -0.14 -0.01 0.00 0.11 0.00 0.00 66.00 66.04 3jr9 h PRO 61 Cb 0.59 -0.01 -0.01 0.00 0.11 0.00 0.00 31.00 31.68 3jr9 h PRO 61 CO -0.35 0.65 0.11 1.25 -0.21 0.00 0.00 178.00 179.46 3jr9 h LEU 62 N 0.27 0.31 -0.01 2.35 5.85 -1.37 0.24 115.31 122.95 3jr9 h LEU 62 Ca 0.03 -0.12 -0.00 0.00 0.84 0.00 0.00 57.88 58.63 3jr9 h LEU 62 Cb 0.79 -0.08 -0.00 0.00 0.37 0.00 0.00 40.66 41.74 3jr9 h LEU 62 CO 0.06 0.34 0.00 -0.07 -0.34 0.00 0.00 178.44 178.44 3jr9 h LEU 63 N 0.25 0.01 -0.36 2.25 3.38 -0.43 -0.35 115.31 120.06 3jr9 h LEU 63 Ca 0.08 -0.15 0.08 0.00 0.09 0.00 0.00 57.88 57.98 3jr9 h LEU 63 Cb 0.12 -0.00 -0.09 0.00 0.09 0.00 0.00 40.66 40.78 3jr9 h LEU 63 CO -0.01 0.16 -0.27 -0.78 0.09 0.00 0.00 178.44 177.63 3jr9 h ASP 64 N -0.13 -0.89 -0.21 -0.43 1.82 -0.29 -1.78 116.42 114.50 3jr9 h ASP 64 Ca 0.00 0.17 -0.08 0.00 -0.39 0.00 0.00 57.03 56.74 3jr9 h ASP 64 Cb 0.15 0.43 -0.00 0.00 0.68 0.00 0.00 39.33 40.59 3jr9 h ASP 64 CO -0.00 -0.29 -0.17 -0.03 -1.61 0.00 0.00 179.24 177.14 3jr9 h MET 65 N -0.22 0.49 -0.49 0.28 4.05 -0.33 -2.87 114.93 115.84 3jr9 h MET 65 Ca 0.17 -0.24 -0.03 0.00 -0.28 0.00 0.00 59.70 59.32 3jr9 h MET 65 Cb 0.49 0.00 -0.02 0.00 -0.80 0.00 0.00 31.60 31.27 3jr9 h MET 65 CO -0.49 0.81 0.20 0.28 0.23 0.00 0.00 176.91 177.94 3jr9 h VAL 66 N 0.18 1.18 -0.29 -5.77 2.07 -0.83 -1.49 116.25 111.30 3jr9 h VAL 66 Ca 0.04 -0.56 -0.09 0.00 0.82 0.00 0.00 66.70 66.90 3jr9 h VAL 66 Cb 0.70 0.59 -0.01 0.00 -1.52 0.00 0.00 31.29 31.06 3jr9 h VAL 66 CO 0.04 0.22 -0.18 0.24 0.02 0.00 0.00 177.57 177.91 3jr9 h MET 67 N 0.70 0.65 -0.36 1.57 2.07 -1.28 -0.36 114.93 117.92 3jr9 h MET 67 Ca 0.17 -0.30 0.06 0.00 -2.07 0.00 0.00 59.70 57.56 3jr9 h MET 67 Cb 0.14 -0.01 -0.06 0.00 -1.87 0.00 0.00 31.60 29.80 3jr9 h MET 67 CO -0.02 0.89 0.01 1.96 1.07 0.00 0.00 176.91 180.83 3jr9 h GLN 68 N 0.39 0.11 0.03 1.72 4.20 -1.26 0.16 115.11 120.46 3jr9 h GLN 68 Ca 0.06 -0.01 0.03 0.00 0.06 0.00 0.00 58.65 58.79 3jr9 h GLN 68 Cb 0.72 -0.03 -0.05 0.00 0.30 0.00 0.00 27.48 28.43 3jr9 h GLN 68 CO 0.05 0.07 -0.30 -0.92 -0.67 0.00 0.00 178.83 177.07 3jr9 h TYR 69 N 0.12 -0.81 0.00 2.96 3.20 -1.12 -2.37 116.97 118.94 3jr9 h TYR 69 Ca 0.17 0.02 0.00 0.00 3.14 0.00 0.00 58.73 62.07 3jr9 h TYR 69 Cb 0.23 0.35 0.00 0.00 1.54 0.00 0.00 36.73 38.86 3jr9 h TYR 69 CO -0.24 -0.39 0.00 0.25 -1.64 0.00 0.00 178.16 176.14 3jr9 n THR 70 N -5.40 0.00 -4.01 1.81 -2.24 -0.16 -4.86 114.28 99.42 3jr9 n THR 70 Ca -0.05 0.00 -0.28 0.00 -2.27 0.00 0.00 64.05 61.45 3jr9 n THR 70 Cb 0.31 -0.13 -0.02 0.00 -2.10 0.00 0.00 70.33 68.39 3jr9 n THR 70 CO 0.00 0.00 0.00 0.54 -0.57 0.00 0.00 175.07 175.04 3jr9 n ARG 71 N -0.58 -3.23 -0.99 -0.78 1.74 0.03 -1.02 116.66 111.82 3jr9 n ARG 71 Ca 0.04 0.39 0.00 0.00 -0.77 0.00 0.00 57.85 57.51 3jr9 n ARG 71 Cb 0.02 -4.61 0.00 0.00 -1.02 0.00 0.00 32.46 26.85 3jr9 n ARG 71 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 3jr9 n GLY 72 N -1.91 0.74 3.59 -0.13 0.00 0.35 -5.00 105.19 102.83 3jr9 n GLY 72 Ca -0.24 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.36 3jr9 n GLY 72 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 173.32 173.53 3jr9 s ASN 73 N -2.51 6.47 0.33 1.61 3.84 -0.19 -4.88 114.94 119.61 3jr9 s ASN 73 Ca 0.00 0.26 0.14 0.00 0.21 0.00 0.00 52.86 53.46 3jr9 s ASN 73 Cb 0.00 -2.55 0.58 0.00 -0.55 0.00 0.00 41.25 38.73 3jr9 s ASN 73 CO 0.00 -1.44 1.72 1.56 -2.79 0.00 0.00 177.10 176.15 3jr9 h GLN 74 N 9.65 0.00 0.03 0.43 4.20 -1.95 -1.86 115.11 125.62 3jr9 h GLN 74 Ca -0.25 0.00 -0.00 0.00 0.06 0.00 0.00 58.65 58.46 3jr9 h GLN 74 Cb 1.06 0.00 0.00 0.00 0.30 0.00 0.00 27.48 28.84 3jr9 h GLN 74 CO 1.17 0.47 -0.02 1.15 -0.67 0.00 0.00 178.83 180.93 3jr9 h THR 75 N 0.00 1.32 -0.43 -0.54 2.02 -1.97 -1.70 112.91 111.62 3jr9 h THR 75 Ca -0.00 -1.21 -0.08 0.00 0.77 0.00 0.00 66.41 65.88 3jr9 h THR 75 Cb 0.89 2.12 -0.02 0.00 -1.74 0.00 0.00 68.15 69.40 3jr9 h THR 75 CO 0.06 0.30 -0.07 0.03 0.37 0.00 0.00 175.52 176.22 3jr9 h ARG 76 N -0.58 0.74 0.22 6.66 3.08 -1.96 -1.18 114.38 121.36 3jr9 h ARG 76 Ca -0.00 -0.22 -0.01 0.00 0.07 0.00 0.00 59.98 59.81 3jr9 h ARG 76 Cb 0.53 -0.07 0.00 0.00 0.08 0.00 0.00 29.97 30.51 3jr9 h ARG 76 CO 0.01 0.80 -0.11 0.00 -1.07 0.00 0.00 179.97 179.60 3jr9 h ALA 77 N 1.24 -0.30 -0.50 0.04 0.00 -1.34 0.02 119.26 118.42 3jr9 h ALA 77 Ca 0.12 -0.08 -0.03 0.00 0.00 0.00 0.00 54.91 54.92 3jr9 h ALA 77 Cb 0.52 0.11 -0.02 0.00 0.00 0.00 0.00 17.79 18.40 3jr9 h ALA 77 CO 0.03 -0.65 0.17 0.00 0.00 0.00 0.00 179.25 178.80 3jr9 h ALA 78 N 0.45 1.36 -0.73 0.00 0.00 -1.16 -0.21 119.26 118.97 3jr9 h ALA 78 Ca -0.03 -0.16 -0.06 0.00 0.00 0.00 0.00 54.91 54.67 3jr9 h ALA 78 Cb 0.25 -0.21 -0.03 0.00 0.00 0.00 0.00 17.79 17.80 3jr9 h ALA 78 CO 0.05 0.47 0.24 -0.07 0.00 0.00 0.00 179.25 179.94 3jr9 h LEU 79 N 0.72 1.05 0.00 0.00 3.38 -0.96 -0.54 115.31 118.96 3jr9 h LEU 79 Ca 0.17 -0.19 -0.16 0.00 0.09 0.00 0.00 57.88 57.79 3jr9 h LEU 79 Cb 0.19 -0.28 -0.03 0.00 0.09 0.00 0.00 40.66 40.64 3jr9 h LEU 79 CO -0.01 0.97 -1.00 0.00 0.09 0.00 0.00 178.44 178.49 3jr9 h MET 80 N 1.09 0.00 0.00 1.13 -0.00 -0.28 -2.95 114.93 113.91 3jr9 h MET 80 Ca 0.24 0.00 0.00 0.00 -0.00 0.00 0.00 59.70 59.94 3jr9 h MET 80 Cb 0.29 0.00 0.00 0.00 -0.00 0.00 0.00 31.60 31.89 3jr9 h MET 80 CO -0.01 0.52 0.00 0.52 -0.00 0.00 0.00 176.91 177.94 3jr9 h MET 81 N 0.00 0.00 -1.67 -0.10 2.86 -1.06 -3.48 114.93 111.48 3jr9 h MET 81 Ca -0.08 0.00 -0.12 0.00 -2.06 0.00 0.00 59.70 57.43 3jr9 h MET 81 Cb 1.58 0.00 0.02 0.00 0.06 0.00 0.00 31.60 33.26 3jr9 h MET 81 CO 0.07 0.00 -0.18 0.41 1.06 0.00 0.00 176.91 178.27 3jr9 n GLY 82 N 0.87 0.30 3.30 8.32 0.00 -0.34 -5.06 105.19 112.59 3jr9 n GLY 82 Ca 0.04 -0.51 -0.22 0.00 0.00 0.00 0.00 46.02 45.32 3jr9 n GLY 82 CO 0.00 0.00 0.00 -0.26 0.00 0.00 0.00 173.32 173.06 3jr9 s ILE 83 N -2.70 1.70 0.43 -0.61 -4.36 -0.48 -5.03 121.20 110.15 3jr9 s ILE 83 Ca 0.09 -1.73 -0.24 0.00 -0.26 0.00 0.00 60.65 58.51 3jr9 s ILE 83 Cb -0.04 -1.67 -0.10 0.00 1.25 0.00 0.00 42.46 41.89 3jr9 s ILE 83 CO 0.11 -0.22 0.96 -3.20 0.24 0.00 0.00 174.94 172.82 3jr9 n ASN 84 N 0.66 0.99 0.13 4.36 2.85 -1.26 -4.41 115.26 118.57 3jr9 n ASN 84 Ca -0.16 1.01 0.05 0.00 -0.11 0.00 0.00 54.58 55.36 3jr9 n ASN 84 Cb 0.56 -1.33 0.48 0.00 1.24 0.00 0.00 39.78 40.73 3jr9 n ASN 84 CO 0.00 0.00 0.00 -0.09 -2.11 0.00 0.00 177.26 175.06 3jr9 h ARG 85 N 1.39 0.26 -0.14 1.20 2.43 -1.92 -2.17 114.38 115.43 3jr9 h ARG 85 Ca -0.44 -0.03 -0.11 0.00 -0.81 0.00 0.00 59.98 58.58 3jr9 h ARG 85 Cb 1.35 -0.05 -0.01 0.00 -0.42 0.00 0.00 29.97 30.83 3jr9 h ARG 85 CO 0.56 0.25 -0.42 0.78 -1.51 0.00 0.00 179.97 179.63 3jr9 h GLY 86 N 0.44 0.35 1.95 2.80 0.00 -1.97 -1.87 103.07 104.76 3jr9 h GLY 86 Ca 0.06 -0.34 -0.16 0.00 0.00 0.00 0.00 47.33 46.90 3jr9 h GLY 86 CO -0.00 0.30 -0.77 -0.91 0.00 0.00 0.00 176.54 175.16 3jr9 h THR 87 N 0.26 1.22 -0.35 4.70 1.35 -1.76 -2.17 112.91 116.17 3jr9 h THR 87 Ca 0.02 -2.75 -0.01 0.00 -0.55 0.00 0.00 66.41 63.12 3jr9 h THR 87 Cb 0.85 2.60 -0.02 0.00 -1.73 0.00 0.00 68.15 69.85 3jr9 h THR 87 CO 0.07 0.70 0.16 0.25 -0.25 0.00 0.00 175.52 176.45 3jr9 h LEU 88 N 0.00 0.45 -1.02 3.87 5.85 -1.26 -0.40 115.31 122.81 3jr9 h LEU 88 Ca -0.02 -0.13 -0.05 0.00 0.84 0.00 0.00 57.88 58.52 3jr9 h LEU 88 Cb 1.57 -0.12 -0.03 0.00 0.37 0.00 0.00 40.66 42.46 3jr9 h LEU 88 CO 0.09 0.46 0.14 0.03 -0.34 0.00 0.00 178.44 178.82 3jr9 h ARG 89 N 0.42 0.85 -0.14 1.25 3.08 -1.27 0.45 114.38 119.02 3jr9 h ARG 89 Ca 0.12 -0.17 -0.00 0.00 0.07 0.00 0.00 59.98 59.99 3jr9 h ARG 89 Cb 0.12 -0.13 -0.01 0.00 0.08 0.00 0.00 29.97 30.04 3jr9 h ARG 89 CO -0.01 0.76 0.07 -0.22 -1.07 0.00 0.00 179.97 179.49 3jr9 h LYS 90 N 0.82 0.20 -0.43 0.04 3.64 -1.13 -1.36 116.57 118.34 3jr9 h LYS 90 Ca 0.18 -0.03 -0.03 0.00 -1.27 0.00 0.00 60.65 59.50 3jr9 h LYS 90 Cb 0.29 -0.04 -0.02 0.00 -0.41 0.00 0.00 32.23 32.05 3jr9 h LYS 90 CO -0.00 0.24 0.15 0.87 -2.27 0.00 0.00 179.45 178.45 3jr9 h LYS 91 N 0.11 0.65 -0.28 1.90 1.57 -0.74 -1.03 116.57 118.76 3jr9 h LYS 91 Ca 0.05 -0.13 0.05 0.00 -1.87 0.00 0.00 60.65 58.75 3jr9 h LYS 91 Cb 0.11 -0.10 -0.05 0.00 0.08 0.00 0.00 32.23 32.27 3jr9 h LYS 91 CO -0.01 0.62 -0.01 -0.07 -0.57 0.00 0.00 179.45 179.41 3jr9 h LEU 92 N 0.55 -0.13 -0.26 2.94 3.38 -0.84 -2.28 115.31 118.67 3jr9 h LEU 92 Ca 0.14 0.07 0.05 0.00 0.09 0.00 0.00 57.88 58.23 3jr9 h LEU 92 Cb 0.22 0.12 -0.05 0.00 0.09 0.00 0.00 40.66 41.05 3jr9 h LEU 92 CO -0.01 -0.03 -0.06 0.50 0.09 0.00 0.00 178.44 178.93 3jr9 h LYS 93 N 0.07 0.01 -1.10 1.13 3.64 -1.01 -0.25 116.57 119.05 3jr9 h LYS 93 Ca 0.13 -0.00 0.34 0.00 -1.27 0.00 0.00 60.65 59.85 3jr9 h LYS 93 Cb 0.18 -0.00 -0.13 0.00 -0.41 0.00 0.00 32.23 31.87 3jr9 h LYS 93 CO -0.23 0.00 0.67 -0.22 -2.27 0.00 0.00 179.45 177.40 3jr9 h LYS 94 N 0.01 0.27 -0.37 1.90 3.64 -0.63 -1.58 116.57 119.80 3jr9 h LYS 94 Ca 0.12 -0.02 0.00 0.00 -1.27 0.00 0.00 60.65 59.49 3jr9 h LYS 94 Cb 0.19 -0.06 0.00 0.00 -0.41 0.00 0.00 32.23 31.95 3jr9 h LYS 94 CO -0.26 0.18 0.00 0.66 -2.27 0.00 0.00 179.45 177.76 3jr9 n TYR 95 N -4.85 0.49 -2.78 1.91 4.01 -0.65 -4.98 117.16 110.31 3jr9 n TYR 95 Ca 0.32 -0.37 -0.10 0.00 -0.16 0.00 0.00 57.90 57.58 3jr9 n TYR 95 Cb 1.08 -0.01 0.03 0.00 -0.31 0.00 0.00 39.34 40.13 3jr9 n TYR 95 CO 0.00 0.00 0.00 0.41 -0.46 0.00 0.00 176.86 176.81 3jr9 n GLY 96 N 0.91 0.20 2.74 2.72 0.00 -0.49 -4.96 105.19 106.31 3jr9 n GLY 96 Ca 0.14 -0.32 -0.34 0.00 0.00 0.00 0.00 46.02 45.50 3jr9 n GLY 96 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 173.32 174.35 3jr9 n MET 97 N -2.37 3.60 0.00 1.61 2.81 -0.23 -5.01 117.12 117.53 3jr9 n MET 97 Ca -0.03 -4.28 0.00 0.00 -1.81 0.00 0.00 57.70 51.58 3jr9 n MET 97 Cb 0.54 -2.30 0.00 0.00 -0.71 0.00 0.00 33.22 30.75 3jr9 n MET 97 CO 0.00 0.00 0.00 0.27 1.51 0.00 0.00 175.97 177.75