#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1yjj s LYS 2 N 0.00 4.26 -0.14 1.43 -0.14 -1.26 -2.78 119.74 121.11 1yjj s LYS 2 Ca 0.00 0.82 0.02 0.00 -1.36 0.00 0.00 55.97 55.46 1yjj s LYS 2 Cb 0.00 -3.58 0.01 0.00 -1.68 0.00 0.00 37.83 32.59 1yjj s LYS 2 CO 0.00 -0.29 -0.20 0.08 -0.76 0.00 0.00 175.35 174.18 1yjj s VAL 3 N 2.04 1.94 -0.12 3.17 1.01 -0.31 0.37 120.40 128.49 1yjj s VAL 3 Ca 0.34 -0.91 -0.01 0.00 0.00 0.00 0.00 61.98 61.40 1yjj s VAL 3 Cb -0.16 -1.73 -0.02 0.00 0.00 0.00 0.00 36.38 34.47 1yjj s VAL 3 CO 0.11 0.53 -0.11 -0.69 0.00 0.00 0.00 175.10 174.95 1yjj s VAL 4 N 0.88 3.30 -0.25 2.92 1.01 -0.39 -0.59 120.40 127.28 1yjj s VAL 4 Ca -0.06 -0.58 -0.06 0.00 0.00 0.00 0.00 61.98 61.28 1yjj s VAL 4 Cb -0.15 -2.39 -0.01 0.00 0.00 0.00 0.00 36.38 33.83 1yjj s VAL 4 CO -0.02 0.53 0.02 -0.31 0.00 0.00 0.00 175.10 175.31 1yjj s TYR 5 N 0.16 3.04 -0.35 5.22 2.02 0.12 -0.28 117.35 127.28 1yjj s TYR 5 Ca -0.06 -0.80 -0.13 0.00 -0.37 0.00 0.00 57.07 55.71 1yjj s TYR 5 Cb -0.15 -2.18 -0.01 0.00 -0.40 0.00 0.00 41.96 39.22 1yjj s TYR 5 CO 0.04 -0.50 0.26 0.08 -1.57 0.00 0.00 175.55 173.86 1yjj s VAL 6 N 1.52 5.27 1.10 0.71 1.01 0.21 -1.13 120.40 129.09 1yjj s VAL 6 Ca 0.05 -0.27 -0.18 0.00 0.00 0.00 0.00 61.98 61.58 1yjj s VAL 6 Cb -0.15 -3.76 0.26 0.00 0.00 0.00 0.00 36.38 32.73 1yjj s VAL 6 CO 0.00 -0.06 1.25 -0.94 0.00 0.00 0.00 175.10 175.35 1yjj s SER 7 N 1.72 1.88 -0.01 3.32 1.04 -0.33 -0.55 113.70 120.77 1yjj s SER 7 Ca 0.06 0.31 -0.20 0.00 0.48 0.00 0.00 55.95 56.61 1yjj s SER 7 Cb -0.18 -0.35 -0.28 0.00 0.10 0.00 0.00 66.02 65.31 1yjj s SER 7 CO 0.11 -3.50 1.00 1.12 0.98 0.00 0.00 173.24 172.94 1yjj h HIS 8 N -2.17 0.63 0.00 5.02 2.07 -1.75 -3.02 115.15 115.93 1yjj h HIS 8 Ca -0.43 -0.41 0.00 0.00 -2.85 0.00 0.00 60.37 56.68 1yjj h HIS 8 Cb 1.24 -0.05 0.00 0.00 2.57 0.00 0.00 27.41 31.18 1yjj h HIS 8 CO -1.96 1.27 0.00 -0.40 -3.07 0.00 0.00 177.93 173.77 1yjj n ASP 9 N -4.12 0.00 0.00 3.10 5.75 -1.26 -4.78 116.55 115.24 1yjj n ASP 9 Ca -0.13 0.27 0.00 0.00 -0.01 0.00 0.00 54.79 54.93 1yjj n ASP 9 Cb 0.79 -0.34 0.00 0.00 -1.03 0.00 0.00 41.12 40.54 1yjj n ASP 9 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 1yjj n GLY 10 N -0.73 1.76 3.72 6.12 0.00 -1.14 -5.04 105.19 109.88 1yjj n GLY 10 Ca 0.03 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.63 1yjj n GLY 10 CO 0.00 0.00 0.00 -1.08 0.00 0.00 0.00 173.32 172.24 1yjj s THR 11 N -2.45 3.20 -0.13 2.61 -1.32 -1.26 -4.64 115.64 111.65 1yjj s THR 11 Ca 0.00 0.89 -0.05 0.00 -1.21 0.00 0.00 61.69 61.32 1yjj s THR 11 Cb 0.00 -3.57 -0.04 0.00 -1.51 0.00 0.00 72.50 67.38 1yjj s THR 11 CO 0.00 0.09 0.07 -0.13 -2.21 0.00 0.00 174.62 172.43 1yjj s ARG 12 N 0.79 3.50 -0.07 7.08 0.52 -1.26 -1.19 118.95 128.33 1yjj s ARG 12 Ca 0.63 -0.30 0.01 0.00 -0.52 0.00 0.00 55.73 55.55 1yjj s ARG 12 Cb -0.38 -3.07 0.02 0.00 0.52 0.00 0.00 34.95 32.04 1yjj s ARG 12 CO 0.32 0.56 -0.08 0.50 0.02 0.00 0.00 175.30 176.62 1yjj s ARG 13 N -0.44 1.33 -0.04 3.54 3.52 -0.29 -4.96 118.95 121.61 1yjj s ARG 13 Ca 0.10 -0.26 0.06 0.00 -0.13 0.00 0.00 55.73 55.51 1yjj s ARG 13 Cb -0.12 -1.24 -0.02 0.00 -1.56 0.00 0.00 34.95 32.01 1yjj s ARG 13 CO 0.02 -0.08 -0.23 -1.21 -0.81 0.00 0.00 175.30 172.99 1yjj s GLU 14 N 1.03 2.34 0.39 5.12 8.01 -1.26 0.13 118.70 134.46 1yjj s GLU 14 Ca -0.08 -0.87 0.04 0.00 0.01 0.00 0.00 54.97 54.06 1yjj s GLU 14 Cb -0.14 -2.16 -0.04 0.00 -4.31 0.00 0.00 34.13 27.48 1yjj s GLU 14 CO -0.00 0.52 0.09 -0.51 0.01 0.00 0.00 175.26 175.37 1yjj s LEU 15 N -0.50 2.11 -0.30 1.80 1.43 0.24 -4.95 118.68 118.51 1yjj s LEU 15 Ca 0.06 -1.56 -0.07 0.00 -1.03 0.00 0.00 54.13 51.54 1yjj s LEU 15 Cb -0.11 -0.29 0.01 0.00 0.03 0.00 0.00 46.19 45.83 1yjj s LEU 15 CO 0.01 -0.80 0.09 -1.81 0.23 0.00 0.00 176.35 174.07 1yjj s ASP 16 N -3.59 5.18 -0.22 2.29 1.11 -1.26 -1.17 116.67 119.01 1yjj s ASP 16 Ca 0.27 -0.70 -0.05 0.00 0.18 0.00 0.00 52.55 52.25 1yjj s ASP 16 Cb 0.05 -1.89 -0.02 0.00 1.07 0.00 0.00 42.92 42.13 1yjj s ASP 16 CO 0.14 -0.20 -0.01 -0.69 1.18 0.00 0.00 175.17 175.59 1yjj s VAL 17 N 1.51 3.69 0.83 -1.27 1.01 -1.12 -4.86 120.40 120.20 1yjj s VAL 17 Ca 0.03 -0.39 -0.11 0.00 0.00 0.00 0.00 61.98 61.51 1yjj s VAL 17 Cb -0.17 -2.69 0.09 0.00 0.00 0.00 0.00 36.38 33.61 1yjj s VAL 17 CO 0.03 0.41 1.09 0.00 0.00 0.00 0.00 175.10 176.63 1yjj s ALA 18 N 1.38 1.91 0.33 5.51 0.00 -1.26 -2.05 121.76 127.59 1yjj s ALA 18 Ca 0.05 0.12 -0.29 0.00 0.00 0.00 0.00 51.96 51.83 1yjj s ALA 18 Cb -0.14 -3.24 -0.11 0.00 0.00 0.00 0.00 23.12 19.62 1yjj s ALA 18 CO -0.00 -2.05 1.53 -0.40 0.00 0.00 0.00 175.76 174.83 1yjj n ASP 19 N -3.70 3.73 0.00 0.00 5.75 -1.26 -1.76 116.55 119.31 1yjj n ASP 19 Ca 0.08 1.19 0.00 0.00 -0.01 0.00 0.00 54.79 56.05 1yjj n ASP 19 Cb 0.54 -1.59 0.00 0.00 -1.03 0.00 0.00 41.12 39.04 1yjj n ASP 19 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 1yjj n GLY 20 N 1.35 1.17 3.89 6.12 0.00 -1.18 -5.00 105.19 111.55 1yjj n GLY 20 Ca 0.05 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.75 1yjj n GLY 20 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1yjj s VAL 21 N -3.38 5.18 0.09 1.61 1.01 -0.72 -4.90 120.40 119.29 1yjj s VAL 21 Ca 0.00 0.06 -0.21 0.00 0.00 0.00 0.00 61.98 61.83 1yjj s VAL 21 Cb 0.00 -3.62 -0.07 0.00 0.00 0.00 0.00 36.38 32.69 1yjj s VAL 21 CO 0.00 0.08 0.63 -0.94 0.00 0.00 0.00 175.10 174.87 1yjj s SER 22 N -2.33 7.14 0.45 3.32 1.04 -1.26 -2.42 113.70 119.64 1yjj s SER 22 Ca 0.39 1.36 0.24 0.00 0.48 0.00 0.00 55.95 58.42 1yjj s SER 22 Cb -0.12 -2.40 1.26 0.00 0.10 0.00 0.00 66.02 64.86 1yjj s SER 22 CO 0.24 0.25 1.80 -0.07 0.98 0.00 0.00 173.24 176.43 1yjj h LEU 23 N 4.56 0.28 -0.80 2.42 3.38 -1.33 0.75 115.31 124.56 1yjj h LEU 23 Ca -0.49 0.05 -0.09 0.00 0.09 0.00 0.00 57.88 57.44 1yjj h LEU 23 Cb 1.21 0.00 -0.02 0.00 0.09 0.00 0.00 40.66 41.95 1yjj h LEU 23 CO 0.64 0.06 -0.11 -0.03 0.09 0.00 0.00 178.44 179.10 1yjj h MET 24 N 0.25 0.78 0.55 1.13 4.05 0.30 -1.08 114.93 120.92 1yjj h MET 24 Ca 0.56 -0.26 -0.03 0.00 -0.28 0.00 0.00 59.70 59.69 1yjj h MET 24 Cb 1.69 -0.06 0.01 0.00 -0.80 0.00 0.00 31.60 32.43 1yjj h MET 24 CO -0.18 0.86 -0.26 1.96 0.23 0.00 0.00 176.91 179.52 1yjj h GLN 25 N 0.71 -0.71 0.00 0.39 7.50 0.27 -2.03 115.11 121.24 1yjj h GLN 25 Ca 0.12 0.05 -0.05 0.00 0.50 0.00 0.00 58.65 59.27 1yjj h GLN 25 Cb 0.59 0.16 -0.01 0.00 0.05 0.00 0.00 27.48 28.27 1yjj h GLN 25 CO 0.04 -0.46 -0.25 0.00 -1.50 0.00 0.00 178.83 176.66 1yjj h ALA 26 N -0.32 1.34 0.41 3.87 0.00 -1.45 -3.06 119.26 120.06 1yjj h ALA 26 Ca -0.07 -0.23 -0.02 0.00 0.00 0.00 0.00 54.91 54.59 1yjj h ALA 26 Cb 0.58 -0.04 0.00 0.00 0.00 0.00 0.00 17.79 18.33 1yjj h ALA 26 CO 0.12 0.31 -0.19 0.00 0.00 0.00 0.00 179.25 179.49 1yjj h ALA 27 N 1.75 -0.54 0.00 0.00 0.00 -0.89 -1.78 119.26 117.80 1yjj h ALA 27 Ca -0.00 -0.18 0.00 0.00 0.00 0.00 0.00 54.91 54.73 1yjj h ALA 27 Cb 0.52 0.21 0.00 0.00 0.00 0.00 0.00 17.79 18.52 1yjj h ALA 27 CO 0.03 -0.67 0.15 0.28 0.00 0.00 0.00 179.25 179.04 1yjj h VAL 28 N -0.81 0.00 0.00 0.00 2.07 -1.33 0.47 116.25 116.64 1yjj h VAL 28 Ca -0.06 0.00 0.00 0.00 0.82 0.00 0.00 66.70 67.46 1yjj h VAL 28 Cb 0.54 0.84 0.00 0.00 -1.52 0.00 0.00 31.29 31.15 1yjj h VAL 28 CO 0.09 0.00 -0.74 -1.28 0.02 0.00 0.00 177.57 175.67 1yjj h SER 29 N 0.00 0.00 -0.33 0.57 0.87 -1.36 -3.26 113.55 110.04 1yjj h SER 29 Ca 0.00 -0.04 0.00 0.00 -1.23 0.00 0.00 61.79 60.52 1yjj h SER 29 Cb 0.30 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 62.26 1yjj h SER 29 CO 0.00 0.02 0.00 0.59 -0.53 0.00 0.00 176.83 176.91 1yjj n ASN 30 N -2.65 3.06 -2.34 6.23 3.02 0.13 -4.99 115.26 117.73 1yjj n ASN 30 Ca 0.01 -2.16 -0.11 0.00 -0.03 0.00 0.00 54.58 52.30 1yjj n ASN 30 Cb 0.52 -0.28 0.05 0.00 -0.61 0.00 0.00 39.78 39.47 1yjj n ASN 30 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1yjj n GLY 31 N 0.34 0.03 0.78 7.41 0.00 0.57 -4.99 105.19 109.33 1yjj n GLY 31 Ca 0.13 -0.15 -0.02 0.00 0.00 0.00 0.00 46.02 45.98 1yjj n GLY 31 CO 0.00 0.00 0.00 1.39 0.00 0.00 0.00 173.32 174.71 1yjj n ILE 32 N -3.17 0.89 0.89 -0.61 5.41 -0.67 -4.76 119.36 117.35 1yjj n ILE 32 Ca -0.11 0.27 0.08 0.00 1.00 0.00 0.00 62.75 63.99 1yjj n ILE 32 Cb 0.57 -1.58 0.23 0.00 -0.71 0.00 0.00 39.64 38.15 1yjj n ILE 32 CO 0.00 0.00 0.00 -1.22 0.00 0.00 0.00 176.55 175.33 1yjj n TYR 33 N -3.35 0.43 0.00 1.39 4.01 -1.26 -4.70 117.16 113.68 1yjj n TYR 33 Ca -0.02 -0.21 0.00 0.00 -0.16 0.00 0.00 57.90 57.50 1yjj n TYR 33 Cb 0.09 0.00 0.00 0.00 -0.31 0.00 0.00 39.34 39.12 1yjj n TYR 33 CO 0.00 0.00 0.00 -0.40 -0.46 0.00 0.00 176.86 176.00 1yjj n ASP 34 N 0.56 0.00 -2.33 7.72 5.75 -1.26 -4.72 116.55 122.27 1yjj n ASP 34 Ca 0.14 0.00 -0.04 0.00 -0.01 0.00 0.00 54.79 54.88 1yjj n ASP 34 Cb 0.33 0.00 0.00 0.00 -1.03 0.00 0.00 41.12 40.43 1yjj n ASP 34 CO 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 177.20 177.09 1yjj n ILE 35 N 0.00 -1.51 -1.58 2.12 3.06 -1.26 -3.25 119.36 116.94 1yjj n ILE 35 Ca 0.00 0.28 0.00 0.00 -2.50 0.00 0.00 62.75 60.53 1yjj n ILE 35 Cb 0.00 -2.02 0.00 0.00 0.54 0.00 0.00 39.64 38.16 1yjj n ILE 35 CO 0.00 0.00 0.00 0.55 -2.50 0.00 0.00 176.55 174.60 1yjj n VAL 36 N 0.83 -0.78 -2.88 9.51 3.14 -1.26 -4.84 118.33 122.05 1yjj n VAL 36 Ca -0.01 0.18 -0.40 0.00 -2.96 0.00 0.00 64.34 61.15 1yjj n VAL 36 Cb 0.35 -1.23 -0.06 0.00 -1.06 0.00 0.00 33.84 31.84 1yjj n VAL 36 CO 0.00 0.00 0.00 -0.83 -6.46 0.00 0.00 176.83 169.54 1yjj s GLY 37 N -0.35 2.98 0.00 7.55 0.00 -1.20 -5.01 107.32 111.29 1yjj s GLY 37 Ca 0.00 0.46 0.00 0.00 0.00 0.00 0.00 44.72 45.18 1yjj s GLY 37 CO 0.00 1.05 0.52 1.22 0.00 0.00 0.00 173.10 175.90 1yjj n ASP 38 N 1.79 0.00 -0.51 1.64 9.92 -1.26 -4.17 116.55 123.96 1yjj n ASP 38 Ca -0.03 0.68 0.12 0.00 -0.53 0.00 0.00 54.79 55.03 1yjj n ASP 38 Cb 0.48 -0.39 0.23 0.00 -0.64 0.00 0.00 41.12 40.80 1yjj n ASP 38 CO 0.00 0.00 0.00 0.00 0.13 0.00 0.00 177.20 177.33 1yjj n GLY 40 N 1.34 0.57 0.00 0.00 0.00 -1.26 -2.94 105.19 102.90 1yjj n GLY 40 Ca 0.13 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.15 1yjj n GLY 40 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1yjj n GLY 41 N -1.90 1.71 1.68 -0.02 0.00 -1.26 -4.93 105.19 100.47 1yjj n GLY 41 Ca 0.00 0.00 0.07 0.00 0.00 0.00 0.00 46.02 46.09 1yjj n GLY 41 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 1yjj n SER 42 N 0.00 5.01 -3.31 1.61 2.88 -1.15 -4.91 113.62 113.75 1yjj n SER 42 Ca 0.00 -2.70 -0.17 0.00 -1.33 0.00 0.00 58.87 54.68 1yjj n SER 42 Cb 0.00 -0.63 0.07 0.00 -0.75 0.00 0.00 64.21 62.90 1yjj n SER 42 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1yjj n ALA 43 N 0.73 -2.43 -1.92 -1.46 0.00 -1.26 -4.93 120.51 109.24 1yjj n ALA 43 Ca 0.25 0.08 0.00 0.00 0.00 0.00 0.00 53.44 53.77 1yjj n ALA 43 Cb 1.02 -5.22 0.00 0.00 0.00 0.00 0.00 19.45 15.25 1yjj n ALA 43 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.50 177.95 1yjj n SER 44 N -3.17 0.00 -0.85 0.00 2.88 -1.26 -5.09 113.62 106.13 1yjj n SER 44 Ca -0.10 -1.57 0.00 0.00 -1.33 0.00 0.00 58.87 55.87 1yjj n SER 44 Cb 0.62 -0.11 0.00 0.00 -0.75 0.00 0.00 64.21 63.97 1yjj n SER 44 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1yjj n ALA 46 N -3.00 1.48 0.26 0.00 0.00 -1.26 -4.78 120.51 113.21 1yjj n ALA 46 Ca 0.00 -0.83 0.11 0.00 0.00 0.00 0.00 53.44 52.72 1yjj n ALA 46 Cb 0.00 -0.08 0.69 0.00 0.00 0.00 0.00 19.45 20.06 1yjj n ALA 46 CO 0.00 0.00 0.00 1.79 0.00 0.00 0.00 177.50 179.29 1yjj h THR 47 N 2.38 0.70 -0.13 0.00 1.35 -1.83 -2.66 112.91 112.72 1yjj h THR 47 Ca 0.00 -0.51 -0.08 0.00 -0.55 0.00 0.00 66.41 65.26 1yjj h THR 47 Cb 0.90 1.31 -0.04 0.00 -1.73 0.00 0.00 68.15 68.59 1yjj h THR 47 CO 0.00 0.12 0.11 0.00 -0.25 0.00 0.00 175.52 175.50 1yjj s HIS 49 N -0.49 2.28 0.28 0.00 5.04 -1.00 -2.20 115.29 119.18 1yjj s HIS 49 Ca 0.08 0.66 0.00 0.00 -1.54 0.00 0.00 55.06 54.26 1yjj s HIS 49 Cb 0.07 -4.01 -0.02 0.00 0.04 0.00 0.00 32.58 28.66 1yjj s HIS 49 CO 0.00 -2.49 0.28 0.14 -2.34 0.00 0.00 174.74 170.34 1yjj s VAL 50 N 5.11 0.00 -0.23 0.89 -7.23 -1.14 -4.58 120.40 113.22 1yjj s VAL 50 Ca 0.67 -1.86 0.02 0.00 -1.81 0.00 0.00 61.98 59.00 1yjj s VAL 50 Cb -0.21 -2.50 0.05 0.00 0.56 0.00 0.00 36.38 34.28 1yjj s VAL 50 CO 0.28 0.00 -0.13 -0.31 -0.31 0.00 0.00 175.10 174.64 1yjj s TYR 51 N -3.68 2.98 -0.08 2.82 2.02 0.37 -2.49 117.35 119.28 1yjj s TYR 51 Ca 0.36 -2.03 -0.20 0.00 -0.37 0.00 0.00 57.07 54.84 1yjj s TYR 51 Cb 0.03 -1.86 -0.04 0.00 -0.40 0.00 0.00 41.96 39.69 1yjj s TYR 51 CO 0.19 -0.84 0.55 0.08 -1.57 0.00 0.00 175.55 173.96 1yjj s VAL 52 N 1.21 5.09 -0.19 0.71 1.01 -1.26 0.24 120.40 127.21 1yjj s VAL 52 Ca -0.04 1.13 -0.38 0.00 0.00 0.00 0.00 61.98 62.69 1yjj s VAL 52 Cb -0.18 -3.89 -0.14 0.00 0.00 0.00 0.00 36.38 32.17 1yjj s VAL 52 CO -0.07 0.34 1.78 -0.46 0.00 0.00 0.00 175.10 176.69 1yjj n ASN 53 N 3.44 2.79 0.00 3.32 2.04 -0.14 -4.66 115.26 122.05 1yjj n ASN 53 Ca -0.06 1.04 0.00 0.00 -0.44 0.00 0.00 54.58 55.12 1yjj n ASN 53 Cb 0.51 -1.24 0.00 0.00 -2.53 0.00 0.00 39.78 36.53 1yjj n ASN 53 CO 0.00 0.00 0.00 -1.84 -0.44 0.00 0.00 177.26 174.98 1yjj n GLU 54 N 5.76 0.00 0.09 -3.83 0.28 -1.26 -1.11 120.64 120.57 1yjj n GLU 54 Ca 0.25 0.00 0.12 0.00 -0.16 0.00 0.00 57.16 57.36 1yjj n GLU 54 Cb 0.20 -1.40 0.13 0.00 1.43 0.00 0.00 31.44 31.80 1yjj n GLU 54 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 177.13 176.97 1yjj h ALA 55 N 0.77 0.60 -0.00 -1.84 0.00 -1.97 -3.35 119.26 113.47 1yjj h ALA 55 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.91 1yjj h ALA 55 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17.79 17.79 1yjj h ALA 55 CO 0.00 0.00 -0.11 1.19 0.00 0.00 0.00 179.25 180.33 1yjj n PHE 56 N -2.36 0.00 -0.11 0.00 3.01 -0.26 -4.57 117.46 113.16 1yjj n PHE 56 Ca 0.02 0.00 -0.13 0.00 1.01 0.00 0.00 57.45 58.36 1yjj n PHE 56 Cb 0.48 0.00 -0.03 0.00 -0.01 0.00 0.00 39.48 39.92 1yjj n PHE 56 CO 0.00 0.00 0.00 1.79 1.01 0.00 0.00 176.76 179.56 1yjj h THR 57 N 0.11 1.29 -0.00 4.37 1.35 -1.69 0.18 112.91 118.51 1yjj h THR 57 Ca 0.00 -1.41 0.00 0.00 -0.55 0.00 0.00 66.41 64.45 1yjj h THR 57 Cb 0.08 1.45 0.00 0.00 -1.73 0.00 0.00 68.15 67.95 1yjj h THR 57 CO 0.00 0.46 -0.04 -0.90 -0.25 0.00 0.00 175.52 174.79 1yjj n ASP 58 N -4.24 0.25 -0.13 5.36 5.75 -1.26 -3.56 116.55 118.72 1yjj n ASP 58 Ca -0.03 -0.61 -0.24 0.00 -0.01 0.00 0.00 54.79 53.90 1yjj n ASP 58 Cb 0.46 -0.12 -0.11 0.00 -1.03 0.00 0.00 41.12 40.32 1yjj n ASP 58 CO 0.00 0.00 0.00 0.29 -0.11 0.00 0.00 177.20 177.38 1yjj n LYS 59 N -1.00 0.62 -2.66 0.11 4.76 -1.02 -4.93 118.16 114.04 1yjj n LYS 59 Ca 0.17 0.23 -0.33 0.00 -2.87 0.00 0.00 58.31 55.51 1yjj n LYS 59 Cb 0.22 -1.53 -0.05 0.00 -1.84 0.00 0.00 35.03 31.83 1yjj n LYS 59 CO 0.00 0.00 0.00 0.08 -1.37 0.00 0.00 177.40 176.11 1yjj s VAL 60 N -2.51 4.16 -0.39 -0.18 1.01 0.59 -4.90 120.40 118.18 1yjj s VAL 60 Ca -0.36 1.31 -0.41 0.00 0.00 0.00 0.00 61.98 62.52 1yjj s VAL 60 Cb 0.12 -3.55 -0.16 0.00 0.00 0.00 0.00 36.38 32.79 1yjj s VAL 60 CO 0.56 -0.32 1.91 -0.81 0.00 0.00 0.00 175.10 176.43 1yjj n PRO 61 N -0.88 0.62 -1.45 2.72 -0.04 -1.26 -4.83 135.00 129.89 1yjj n PRO 61 Ca 0.08 0.21 -0.44 0.00 -0.04 0.00 0.00 63.50 63.31 1yjj n PRO 61 Cb 0.53 -1.91 -0.01 0.00 -0.04 0.00 0.00 33.50 32.07 1yjj n PRO 61 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 1yjj n ALA 62 N 6.62 -1.77 -1.95 0.55 0.00 -1.26 -4.86 120.51 117.83 1yjj n ALA 62 Ca 0.38 0.27 -0.41 0.00 0.00 0.00 0.00 53.44 53.67 1yjj n ALA 62 Cb 0.07 -1.74 -0.03 0.00 0.00 0.00 0.00 19.45 17.75 1yjj n ALA 62 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1yjj s ALA 63 N -1.30 3.52 0.75 0.00 0.00 -1.26 -5.02 121.76 118.45 1yjj s ALA 63 Ca 0.62 1.13 -0.09 0.00 0.00 0.00 0.00 51.96 53.62 1yjj s ALA 63 Cb -0.71 -3.48 0.07 0.00 0.00 0.00 0.00 23.12 19.01 1yjj s ALA 63 CO 0.59 -0.54 1.09 0.54 0.00 0.00 0.00 175.76 177.44 1yjj s ASN 64 N 0.14 4.68 0.42 0.00 4.22 -1.26 -4.88 114.94 118.26 1yjj s ASN 64 Ca 0.55 0.62 0.24 0.00 -2.14 0.00 0.00 52.86 52.13 1yjj s ASN 64 Cb -0.37 -1.20 1.30 0.00 1.28 0.00 0.00 41.25 42.26 1yjj s ASN 64 CO 0.41 -1.74 1.70 1.05 -2.04 0.00 0.00 177.10 176.48 1yjj h GLU 65 N -0.81 0.00 0.12 3.55 4.11 -2.00 -1.57 114.58 117.97 1yjj h GLU 65 Ca -0.45 0.00 -0.28 0.00 0.07 0.00 0.00 59.36 58.69 1yjj h GLU 65 Cb 1.32 0.00 0.02 0.00 0.50 0.00 0.00 28.75 30.59 1yjj h GLU 65 CO 0.63 0.00 -1.22 0.00 0.07 0.00 0.00 179.01 178.49 1yjj h ARG 66 N 0.00 0.47 -0.34 1.06 3.08 -2.01 -3.18 114.38 113.47 1yjj h ARG 66 Ca 0.00 -0.67 -0.10 0.00 0.07 0.00 0.00 59.98 59.28 1yjj h ARG 66 Cb 0.26 0.23 -0.01 0.00 0.08 0.00 0.00 29.97 30.53 1yjj h ARG 66 CO 0.00 1.29 -0.18 0.93 -1.07 0.00 0.00 179.97 180.94 1yjj h GLU 67 N 0.19 0.72 0.00 0.04 3.07 -1.64 -2.97 114.58 113.99 1yjj h GLU 67 Ca -0.16 -0.32 -0.01 0.00 -0.50 0.00 0.00 59.36 58.37 1yjj h GLU 67 Cb 1.90 -0.02 -0.00 0.00 -0.84 0.00 0.00 28.75 29.79 1yjj h GLU 67 CO 0.22 0.93 -0.05 0.82 -1.40 0.00 0.00 179.01 179.53 1yjj h ILE 68 N 0.49 1.03 0.07 3.13 5.03 -1.61 0.23 117.51 125.89 1yjj h ILE 68 Ca 0.07 -0.16 -0.25 0.00 -0.12 0.00 0.00 64.86 64.41 1yjj h ILE 68 Cb 0.72 1.09 -0.00 0.00 -3.03 0.00 0.00 36.82 35.60 1yjj h ILE 68 CO 0.05 0.05 -1.10 1.23 -0.68 0.00 0.00 178.15 177.70 1yjj h GLY 69 N 0.14 0.30 1.59 5.37 0.00 -1.50 -2.80 103.07 106.16 1yjj h GLY 69 Ca -0.00 -0.66 -0.26 0.00 0.00 0.00 0.00 47.33 46.40 1yjj h GLY 69 CO 0.01 0.58 -1.28 0.00 0.00 0.00 0.00 176.54 175.84 1yjj h MET 70 N 0.10 0.14 0.00 4.80 -0.00 -1.32 -3.18 114.93 115.48 1yjj h MET 70 Ca -0.10 -0.24 -0.02 0.00 -0.00 0.00 0.00 59.70 59.33 1yjj h MET 70 Cb 1.80 0.09 -0.00 0.00 -0.00 0.00 0.00 31.60 33.49 1yjj h MET 70 CO 0.18 1.04 -0.11 -0.07 -0.00 0.00 0.00 176.91 177.94 1yjj h LEU 71 N 0.04 0.00 0.00 -0.10 3.38 -0.59 0.54 115.31 118.57 1yjj h LEU 71 Ca -0.14 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.83 1yjj h LEU 71 Cb 1.92 0.00 0.00 0.00 0.09 0.00 0.00 40.66 42.67 1yjj h LEU 71 CO 0.15 0.11 0.00 1.21 0.09 0.00 0.00 178.44 180.01 1yjj n GLU 72 N -4.33 0.56 -0.36 1.13 4.07 -1.06 -2.57 120.64 118.08 1yjj n GLU 72 Ca -0.03 0.03 0.08 0.00 -0.06 0.00 0.00 57.16 57.18 1yjj n GLU 72 Cb 0.19 -1.50 0.24 0.00 -0.06 0.00 0.00 31.44 30.30 1yjj n GLU 72 CO 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 177.13 177.07 1yjj s VAL 74 N -1.76 2.76 -0.20 0.00 -7.23 -1.06 -4.90 120.40 108.00 1yjj s VAL 74 Ca 0.36 0.25 0.19 0.00 -1.81 0.00 0.00 61.98 60.97 1yjj s VAL 74 Cb 0.24 -2.96 -0.01 0.00 0.56 0.00 0.00 36.38 34.21 1yjj s VAL 74 CO 0.16 -0.32 1.06 0.74 -0.31 0.00 0.00 175.10 176.43 1yjj h THR 75 N -1.25 0.30 -5.74 5.32 2.02 -1.20 -3.47 112.91 108.88 1yjj h THR 75 Ca -0.48 -1.54 -0.34 0.00 0.77 0.00 0.00 66.41 64.81 1yjj h THR 75 Cb 1.29 1.87 0.02 0.00 -1.74 0.00 0.00 68.15 69.59 1yjj h THR 75 CO 0.59 0.17 -0.03 0.00 0.37 0.00 0.00 175.52 176.62 1yjj n ALA 76 N -2.26 0.80 -2.29 6.16 0.00 -1.26 -5.02 120.51 116.64 1yjj n ALA 76 Ca -0.03 -1.48 -0.42 0.00 0.00 0.00 0.00 53.44 51.51 1yjj n ALA 76 Cb 0.69 0.39 -0.03 0.00 0.00 0.00 0.00 19.45 20.49 1yjj n ALA 76 CO 0.00 0.00 0.00 -2.00 0.00 0.00 0.00 177.50 175.50 1yjj s GLU 77 N -3.91 4.39 0.25 0.00 2.56 -1.26 -5.01 118.70 115.72 1yjj s GLU 77 Ca 0.44 1.90 -0.19 0.00 0.00 0.00 0.00 54.97 57.12 1yjj s GLU 77 Cb -0.03 -3.30 -0.09 0.00 2.00 0.00 0.00 34.13 32.71 1yjj s GLU 77 CO 0.28 -0.31 0.74 -1.17 -0.56 0.00 0.00 175.26 174.23 1yjj s LEU 78 N 0.96 4.27 0.24 2.70 2.96 -1.26 -5.07 118.68 123.48 1yjj s LEU 78 Ca 0.60 1.41 0.08 0.00 -0.22 0.00 0.00 54.13 56.00 1yjj s LEU 78 Cb -0.33 -3.74 -0.04 0.00 0.50 0.00 0.00 46.19 42.59 1yjj s LEU 78 CO 0.30 -0.04 0.12 -0.54 -1.32 0.00 0.00 176.35 174.88 1yjj s LYS 79 N -2.24 2.72 0.44 1.98 -0.14 -1.26 -4.98 119.74 116.26 1yjj s LYS 79 Ca 0.46 -1.14 0.12 0.00 -1.36 0.00 0.00 55.97 54.05 1yjj s LYS 79 Cb -0.15 -2.45 1.01 0.00 -1.68 0.00 0.00 37.83 34.56 1yjj s LYS 79 CO 0.20 0.40 2.04 -1.00 -0.76 0.00 0.00 175.35 176.23 1yjj h PRO 80 N 1.76 0.38 -0.41 -1.68 0.13 -2.03 -1.50 132.00 128.65 1yjj h PRO 80 Ca -0.47 -0.02 -0.13 0.00 -0.87 0.00 0.00 66.00 64.50 1yjj h PRO 80 Cb 1.24 -0.09 -0.08 0.00 0.13 0.00 0.00 31.00 32.20 1yjj h PRO 80 CO 0.61 0.25 0.05 0.27 -0.23 0.00 0.00 178.00 178.95 1yjj n ASN 81 N -4.48 3.50 -4.77 1.44 6.94 -1.26 -5.02 115.26 111.62 1yjj n ASN 81 Ca 0.05 -3.37 -0.36 0.00 -0.02 0.00 0.00 54.58 50.88 1yjj n ASN 81 Cb 0.21 -0.63 0.01 0.00 -2.36 0.00 0.00 39.78 37.01 1yjj n ASN 81 CO 0.00 0.00 0.00 -0.55 -1.03 0.00 0.00 177.26 175.68 1yjj s SER 82 N -1.99 5.71 0.00 0.53 0.15 -0.57 -4.22 113.70 113.31 1yjj s SER 82 Ca 0.46 2.32 0.00 0.00 0.70 0.00 0.00 55.95 59.43 1yjj s SER 82 Cb 0.39 -2.60 0.00 0.00 -1.71 0.00 0.00 66.02 62.10 1yjj s SER 82 CO 0.06 -1.24 0.00 0.54 1.20 0.00 0.00 173.24 173.81 1yjj n ARG 83 N -1.08 0.00 -4.36 5.44 5.12 -1.04 -4.94 116.66 115.81 1yjj n ARG 83 Ca 0.11 0.00 -0.25 0.00 -1.93 0.00 0.00 57.85 55.78 1yjj n ARG 83 Cb 0.49 0.00 -0.12 0.00 -1.16 0.00 0.00 32.46 31.67 1yjj n ARG 83 CO 0.00 0.00 0.00 -0.51 -1.93 0.00 0.00 177.63 175.19 1yjj s LEU 84 N 0.00 2.39 0.00 0.55 1.02 -1.26 -2.89 118.68 118.48 1yjj s LEU 84 Ca 0.00 -0.81 0.27 0.00 0.02 0.00 0.00 54.13 53.61 1yjj s LEU 84 Cb 0.00 -1.01 0.78 0.00 0.02 0.00 0.00 46.19 45.98 1yjj s LEU 84 CO 0.00 0.07 1.58 0.00 0.02 0.00 0.00 176.35 178.02 1yjj n GLN 87 N -1.42 3.41 -4.16 0.00 -0.06 -1.26 -4.81 117.38 109.08 1yjj n GLN 87 Ca 0.01 -2.71 -0.34 0.00 -2.00 0.00 0.00 57.00 51.95 1yjj n GLN 87 Cb 0.18 -1.76 -0.13 0.00 -4.06 0.00 0.00 30.24 24.47 1yjj n GLN 87 CO 0.00 0.00 0.00 0.42 -0.20 0.00 0.00 177.06 177.28 1yjj s ILE 88 N -1.90 3.59 -0.28 1.69 1.01 -1.26 -4.99 121.20 119.06 1yjj s ILE 88 Ca 0.43 -0.44 -0.12 0.00 0.00 0.00 0.00 60.65 60.52 1yjj s ILE 88 Cb 0.29 -2.60 -0.05 0.00 0.01 0.00 0.00 42.46 40.11 1yjj s ILE 88 CO 0.19 0.45 0.24 -0.63 0.00 0.00 0.00 174.94 175.19 1yjj s ILE 89 N 1.00 5.27 0.59 2.92 -1.09 -1.26 -2.61 121.20 126.01 1yjj s ILE 89 Ca 0.00 0.28 -0.14 0.00 -2.23 0.00 0.00 60.65 58.56 1yjj s ILE 89 Cb -0.15 -3.58 -0.04 0.00 -1.58 0.00 0.00 42.46 37.11 1yjj s ILE 89 CO 0.01 0.22 1.03 -0.32 -1.23 0.00 0.00 174.94 174.64 1yjj s MET 90 N 1.85 3.51 -0.02 2.79 1.75 -1.02 -4.87 119.30 123.30 1yjj s MET 90 Ca 0.09 1.00 -0.13 0.00 -1.25 0.00 0.00 55.69 55.40 1yjj s MET 90 Cb -0.16 -2.07 0.02 0.00 2.84 0.00 0.00 34.83 35.46 1yjj s MET 90 CO 0.11 -0.64 0.27 0.95 -0.65 0.00 0.00 175.02 175.06 1yjj s THR 91 N -2.74 0.06 0.26 10.11 -4.23 -1.26 -3.10 115.64 114.75 1yjj s THR 91 Ca 0.60 -0.49 -0.03 0.00 -1.18 0.00 0.00 61.69 60.58 1yjj s THR 91 Cb -0.13 -0.57 0.27 0.00 1.34 0.00 0.00 72.50 73.41 1yjj s THR 91 CO 0.41 -0.27 1.89 1.55 -0.54 0.00 0.00 174.62 177.66 1yjj h PRO 92 N 4.03 1.18 -0.29 3.99 0.13 -1.95 -1.20 132.00 137.90 1yjj h PRO 92 Ca -0.30 -0.07 -0.02 0.00 -0.87 0.00 0.00 66.00 64.74 1yjj h PRO 92 Cb 1.18 -0.27 -0.02 0.00 0.13 0.00 0.00 31.00 32.03 1yjj h PRO 92 CO 0.40 0.78 0.08 1.05 -0.23 0.00 0.00 178.00 180.08 1yjj h GLU 93 N 1.22 0.41 -0.54 0.86 4.11 -2.02 -0.27 114.58 118.35 1yjj h GLU 93 Ca 0.42 -0.06 0.00 0.00 0.07 0.00 0.00 59.36 59.79 1yjj h GLU 93 Cb 0.09 -0.08 0.00 0.00 0.50 0.00 0.00 28.75 29.26 1yjj h GLU 93 CO -0.15 0.38 0.00 1.28 0.07 0.00 0.00 179.01 180.59 1yjj n LEU 94 N -4.38 2.51 -4.72 3.06 4.77 -0.49 -4.93 117.00 112.82 1yjj n LEU 94 Ca 0.01 -1.27 -0.42 0.00 -0.03 0.00 0.00 56.01 54.31 1yjj n LEU 94 Cb 0.16 -0.38 0.00 0.00 -2.33 0.00 0.00 43.42 40.87 1yjj n LEU 94 CO 0.37 0.47 0.96 -0.90 -1.33 0.00 0.00 177.39 176.95 1yjj n ASP 95 N 0.46 2.96 0.00 -1.43 5.75 -0.11 -2.99 116.55 121.19 1yjj n ASP 95 Ca 0.13 1.18 0.00 0.00 -0.01 0.00 0.00 54.79 56.08 1yjj n ASP 95 Cb 0.47 -1.53 0.00 0.00 -1.03 0.00 0.00 41.12 39.04 1yjj n ASP 95 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 1yjj n GLY 96 N 0.70 0.62 3.62 6.12 0.00 0.16 -4.74 105.19 111.67 1yjj n GLY 96 Ca 0.05 0.00 -0.48 0.00 0.00 0.00 0.00 46.02 45.59 1yjj n GLY 96 CO 0.00 0.00 0.00 4.51 0.00 0.00 0.00 173.32 177.83 1yjj n ILE 97 N -1.37 0.61 -3.65 -0.61 3.06 -1.10 -4.73 119.36 111.56 1yjj n ILE 97 Ca 0.00 -0.15 -0.39 0.00 -2.50 0.00 0.00 62.75 59.71 1yjj n ILE 97 Cb 0.00 -1.12 -0.12 0.00 0.54 0.00 0.00 39.64 38.94 1yjj n ILE 97 CO 0.00 0.00 0.00 -0.69 -2.50 0.00 0.00 176.55 173.36 1yjj s VAL 98 N 0.14 4.42 -0.21 9.51 1.01 -1.26 -1.26 120.40 132.74 1yjj s VAL 98 Ca 0.75 -0.75 -0.09 0.00 0.00 0.00 0.00 61.98 61.89 1yjj s VAL 98 Cb -0.79 -3.39 -0.04 0.00 0.00 0.00 0.00 36.38 32.16 1yjj s VAL 98 CO 0.48 -0.11 0.10 -0.69 0.00 0.00 0.00 175.10 174.89 1yjj s VAL 99 N 1.55 5.01 -0.25 2.92 1.01 0.62 -0.96 120.40 130.28 1yjj s VAL 99 Ca 0.02 0.05 -0.09 0.00 0.00 0.00 0.00 61.98 61.96 1yjj s VAL 99 Cb -0.18 -3.30 -0.04 0.00 0.00 0.00 0.00 36.38 32.86 1yjj s VAL 99 CO 0.06 0.41 0.13 -1.81 0.00 0.00 0.00 175.10 173.88 1yjj s ASP 100 N 0.74 5.67 -0.16 3.32 1.11 0.65 0.67 116.67 128.67 1yjj s ASP 100 Ca 0.05 -0.05 -0.05 0.00 0.18 0.00 0.00 52.55 52.68 1yjj s ASP 100 Cb -0.13 -2.03 -0.03 0.00 1.07 0.00 0.00 42.92 41.80 1yjj s ASP 100 CO 0.02 -0.01 -0.00 -0.69 1.18 0.00 0.00 175.17 175.67 1yjj s VAL 101 N 1.47 4.22 0.30 -1.27 1.01 0.29 0.14 120.40 126.56 1yjj s VAL 101 Ca 0.06 -0.24 -0.04 0.00 0.00 0.00 0.00 61.98 61.76 1yjj s VAL 101 Cb -0.15 -2.87 0.07 0.00 0.00 0.00 0.00 36.38 33.43 1yjj s VAL 101 CO 0.06 0.48 0.41 -0.81 0.00 0.00 0.00 175.10 175.25 1yjj n PRO 102 N 3.49 -0.26 0.06 2.72 -0.04 -1.26 -2.91 135.00 136.80 1yjj n PRO 102 Ca -0.17 -0.70 0.12 0.00 -0.04 0.00 0.00 63.50 62.70 1yjj n PRO 102 Cb 0.52 -0.40 0.07 0.00 -0.04 0.00 0.00 33.50 33.65 1yjj n PRO 102 CO 0.00 0.00 0.00 -3.47 -0.04 0.00 0.00 175.50 171.99 1yjj n ASP 103 N -3.22 0.69 -4.09 3.54 -0.08 -1.26 -4.48 116.55 107.65 1yjj n ASP 103 Ca 0.05 0.08 -0.33 0.00 -1.51 0.00 0.00 54.79 53.09 1yjj n ASP 103 Cb 0.19 0.48 -0.15 0.00 2.34 0.00 0.00 41.12 43.98 1yjj n ASP 103 CO 0.00 0.00 0.00 -0.13 0.12 0.00 0.00 177.20 177.19 1yjj s ARG 104 N -3.24 2.32 -0.00 -0.67 1.81 -1.26 -4.93 118.95 112.97 1yjj s ARG 104 Ca 0.03 -1.31 0.02 0.00 -1.72 0.00 0.00 55.73 52.75 1yjj s ARG 104 Cb 0.13 -2.93 -0.02 0.00 -0.45 0.00 0.00 34.95 31.67 1yjj s ARG 104 CO 0.77 -0.56 0.05 0.00 -0.68 0.00 0.00 175.30 174.88 1yjj n GLN 105 N 4.48 2.87 0.00 3.54 -0.00 -1.26 -4.21 117.38 122.79 1yjj n GLN 105 Ca -0.14 -0.01 0.00 0.00 -0.00 0.00 0.00 57.00 56.85 1yjj n GLN 105 Cb 0.43 -0.84 0.00 0.00 -0.00 0.00 0.00 30.24 29.83 1yjj n GLN 105 CO 0.00 0.00 0.00 1.87 0.00 0.00 0.00 177.06 178.93