#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 4.23 -0.16 1.43 -0.14 -1.26 -2.75 119.74 121.09 1yjj s LYS 2 Ca 0.00 1.09 0.01 0.00 -1.36 0.00 0.00 55.97 55.71 1yjj s LYS 2 Cb 0.00 -3.63 0.01 0.00 -1.68 0.00 0.00 37.83 32.53 1yjj s LYS 2 CO 0.00 -0.51 -0.17 0.08 -0.76 0.00 0.00 175.35 173.99 1yjj s VAL 3 N 2.79 2.39 -0.09 3.17 1.01 -0.14 -0.60 120.40 128.93 1yjj s VAL 3 Ca 0.38 -0.85 0.02 0.00 0.00 0.00 0.00 61.98 61.54 1yjj s VAL 3 Cb -0.16 -2.00 -0.02 0.00 0.00 0.00 0.00 36.38 34.20 1yjj s VAL 3 CO 0.08 0.52 -0.16 -0.69 0.00 0.00 0.00 175.10 174.86 1yjj s VAL 4 N 1.01 2.86 -0.20 2.92 1.01 -0.54 -0.35 120.40 127.11 1yjj s VAL 4 Ca -0.02 -0.76 -0.02 0.00 0.00 0.00 0.00 61.98 61.17 1yjj s VAL 4 Cb -0.15 -2.14 -0.00 0.00 0.00 0.00 0.00 36.38 34.09 1yjj s VAL 4 CO -0.04 0.56 -0.08 -0.31 0.00 0.00 0.00 175.10 175.22 1yjj s TYR 5 N -0.16 2.91 -0.33 5.22 2.02 -0.50 -0.41 117.35 126.09 1yjj s TYR 5 Ca -0.01 -1.03 -0.12 0.00 -0.37 0.00 0.00 57.07 55.53 1yjj s TYR 5 Cb -0.14 -2.04 -0.02 0.00 -0.40 0.00 0.00 41.96 39.37 1yjj s TYR 5 CO 0.03 -0.55 0.23 0.08 -1.57 0.00 0.00 175.55 173.77 1yjj s VAL 6 N 1.30 5.27 0.86 0.71 1.01 0.21 -2.12 120.40 127.64 1yjj s VAL 6 Ca 0.04 -0.16 -0.15 0.00 0.00 0.00 0.00 61.98 61.71 1yjj s VAL 6 Cb -0.14 -3.68 0.20 0.00 0.00 0.00 0.00 36.38 32.76 1yjj s VAL 6 CO -0.04 0.03 1.09 -1.54 0.00 0.00 0.00 175.10 174.64 1yjj n SER 7 N 5.10 -0.22 0.03 3.32 3.41 -0.74 -0.74 113.62 123.79 1yjj n SER 7 Ca -0.13 -1.35 -0.19 0.00 -0.26 0.00 0.00 58.87 56.94 1yjj n SER 7 Cb 0.50 -0.86 -0.12 0.00 -0.26 0.00 0.00 64.21 63.47 1yjj n SER 7 CO 0.00 0.00 0.00 1.12 -0.16 0.00 0.00 175.04 176.00 1yjj h HIS 8 N -1.78 0.69 0.00 7.33 2.07 -1.77 -3.09 115.15 118.59 1yjj h HIS 8 Ca -0.36 -0.41 0.00 0.00 -2.85 0.00 0.00 60.37 56.75 1yjj h HIS 8 Cb 1.01 -0.06 0.00 0.00 2.57 0.00 0.00 27.41 30.92 1yjj h HIS 8 CO 0.00 1.25 0.00 -0.40 -3.07 0.00 0.00 177.93 175.71 1yjj n ASP 9 N -4.11 0.00 0.00 3.10 5.68 -1.26 -4.82 116.55 115.14 1yjj n ASP 9 Ca -0.12 0.31 0.00 0.00 -0.50 0.00 0.00 54.79 54.48 1yjj n ASP 9 Cb 0.77 -0.39 0.00 0.00 -1.14 0.00 0.00 41.12 40.36 1yjj n ASP 9 CO 0.00 0.00 0.00 0.61 -1.33 0.00 0.00 177.20 176.48 1yjj n GLY 10 N -0.35 1.06 3.71 6.12 0.00 -1.17 -5.05 105.19 109.51 1yjj n GLY 10 Ca 0.04 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.64 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 -2.30 3.58 -0.07 2.61 -1.32 -1.26 -4.66 115.64 112.22 1yjj s THR 11 Ca 0.00 1.09 -0.02 0.00 -1.21 0.00 0.00 61.69 61.55 1yjj s THR 11 Cb 0.00 -3.70 -0.03 0.00 -1.51 0.00 0.00 72.50 67.25 1yjj s THR 11 CO 0.00 0.06 0.02 -0.13 -2.21 0.00 0.00 174.62 172.36 1yjj s ARG 12 N 1.49 3.01 -0.06 7.08 0.52 -1.26 -1.78 118.95 127.95 1yjj s ARG 12 Ca 0.63 -0.41 0.02 0.00 -0.52 0.00 0.00 55.73 55.45 1yjj s ARG 12 Cb -0.34 -2.83 0.02 0.00 0.52 0.00 0.00 34.95 32.32 1yjj s ARG 12 CO 0.29 0.70 -0.10 0.50 0.02 0.00 0.00 175.30 176.71 1yjj s ARG 13 N -1.07 1.44 -0.15 3.54 3.52 -0.90 -4.97 118.95 120.36 1yjj s ARG 13 Ca 0.15 -0.31 -0.03 0.00 -0.13 0.00 0.00 55.73 55.41 1yjj s ARG 13 Cb -0.11 -1.27 -0.02 0.00 -1.56 0.00 0.00 34.95 31.98 1yjj s ARG 13 CO 0.05 -0.04 -0.06 -1.21 -0.81 0.00 0.00 175.30 173.23 1yjj s GLU 14 N 0.86 3.60 0.35 5.12 2.02 -1.26 -1.41 118.70 127.98 1yjj s GLU 14 Ca -0.11 -0.56 0.08 0.00 0.02 0.00 0.00 54.97 54.40 1yjj s GLU 14 Cb -0.15 -2.85 -0.07 0.00 0.10 0.00 0.00 34.13 31.16 1yjj s GLU 14 CO 0.01 0.23 -0.06 -0.51 0.02 0.00 0.00 175.26 174.95 1yjj s LEU 15 N 0.37 2.72 -0.32 1.80 1.43 0.53 -4.93 118.68 120.28 1yjj s LEU 15 Ca -0.06 -1.24 -0.10 0.00 -1.03 0.00 0.00 54.13 51.70 1yjj s LEU 15 Cb -0.15 -0.92 -0.01 0.00 0.03 0.00 0.00 46.19 45.14 1yjj s LEU 15 CO 0.04 -0.28 0.17 1.51 0.23 0.00 0.00 176.35 178.01 1yjj s ASP 16 N -3.61 5.66 -0.20 2.29 -4.77 -1.26 -0.97 116.67 113.81 1yjj s ASP 16 Ca 0.33 -0.50 -0.04 0.00 -3.30 0.00 0.00 52.55 49.04 1yjj s ASP 16 Cb 0.04 -2.03 -0.01 0.00 -1.09 0.00 0.00 42.92 39.83 1yjj s ASP 16 CO 0.16 -0.20 -0.04 -0.69 0.70 0.00 0.00 175.17 175.10 1yjj s VAL 17 N 1.64 3.50 0.80 2.11 1.01 -1.11 -4.87 120.40 123.48 1yjj s VAL 17 Ca 0.05 -0.47 -0.11 0.00 0.00 0.00 0.00 61.98 61.45 1yjj s VAL 17 Cb -0.17 -2.57 0.07 0.00 0.00 0.00 0.00 36.38 33.71 1yjj s VAL 17 CO 0.07 0.44 1.09 0.00 0.00 0.00 0.00 175.10 176.70 1yjj s ALA 18 N 1.14 2.10 0.37 5.51 0.00 -1.26 -2.29 121.76 127.33 1yjj s ALA 18 Ca 0.02 0.14 -0.28 0.00 0.00 0.00 0.00 51.96 51.83 1yjj s ALA 18 Cb -0.15 -3.23 -0.11 0.00 0.00 0.00 0.00 23.12 19.63 1yjj s ALA 18 CO -0.00 -1.88 1.50 0.16 0.00 0.00 0.00 175.76 175.53 1yjj s ASP 19 N -3.46 6.33 0.00 0.00 -4.77 -1.26 -1.96 116.67 111.54 1yjj s ASP 19 Ca 0.61 3.06 0.00 0.00 -3.30 0.00 0.00 52.55 52.93 1yjj s ASP 19 Cb -0.17 -2.67 0.00 0.00 -1.09 0.00 0.00 42.92 38.99 1yjj s ASP 19 CO 0.56 -0.89 0.00 0.61 0.70 0.00 0.00 175.17 176.15 1yjj n GLY 20 N 0.56 1.21 3.89 2.12 0.00 -1.11 -5.00 105.19 106.85 1yjj n GLY 20 Ca 0.01 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.71 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 5.19 0.14 1.61 1.01 -0.83 -4.89 120.40 119.25 1yjj s VAL 21 Ca 0.00 0.08 -0.19 0.00 0.00 0.00 0.00 61.98 61.86 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 0.12 0.64 -0.94 0.00 0.00 0.00 175.10 174.92 1yjj s SER 22 N -2.25 7.07 0.30 3.32 1.04 -1.26 -1.62 113.70 120.30 1yjj s SER 22 Ca 0.38 1.33 0.06 0.00 0.48 0.00 0.00 55.95 58.20 1yjj s SER 22 Cb -0.13 -2.38 0.77 0.00 0.10 0.00 0.00 66.02 64.38 1yjj s SER 22 CO 0.23 0.17 1.75 -0.07 0.98 0.00 0.00 173.24 176.30 1yjj h LEU 23 N 4.02 0.70 -0.99 2.42 3.38 -1.34 0.38 115.31 123.88 1yjj h LEU 23 Ca -0.49 0.11 -0.01 0.00 0.09 0.00 0.00 57.88 57.59 1yjj h LEU 23 Cb 1.20 -0.00 -0.04 0.00 0.09 0.00 0.00 40.66 41.91 1yjj h LEU 23 CO 0.65 0.19 0.54 -0.03 0.09 0.00 0.00 178.44 179.88 1yjj h MET 24 N 0.67 1.23 0.56 1.13 4.05 0.51 0.34 114.93 123.42 1yjj h MET 24 Ca 0.59 -0.11 -0.02 0.00 -0.28 0.00 0.00 59.70 59.88 1yjj h MET 24 Cb 1.00 -0.26 -0.00 0.00 -0.80 0.00 0.00 31.60 31.54 1yjj h MET 24 CO -0.42 0.87 -0.33 1.96 0.23 0.00 0.00 176.91 179.21 1yjj h GLN 25 N 1.25 -0.81 0.00 0.39 4.20 -0.50 -1.36 115.11 118.28 1yjj h GLN 25 Ca 0.32 0.06 -0.04 0.00 0.06 0.00 0.00 58.65 59.05 1yjj h GLN 25 Cb -0.04 0.18 -0.01 0.00 0.30 0.00 0.00 27.48 27.91 1yjj h GLN 25 CO -0.06 -0.54 -0.19 0.00 -0.67 0.00 0.00 178.83 177.37 1yjj h ALA 26 N -0.45 1.32 -0.25 3.87 0.00 -1.31 -2.82 119.26 119.62 1yjj h ALA 26 Ca -0.07 -0.17 -0.03 0.00 0.00 0.00 0.00 54.91 54.64 1yjj h ALA 26 Cb 0.68 -0.03 -0.01 0.00 0.00 0.00 0.00 17.79 18.42 1yjj h ALA 26 CO 0.08 0.24 0.05 0.00 0.00 0.00 0.00 179.25 179.62 1yjj h ALA 27 N 1.81 0.33 0.00 0.00 0.00 -0.35 -1.81 119.26 119.23 1yjj h ALA 27 Ca -0.00 -0.17 -0.01 0.00 0.00 0.00 0.00 54.91 54.73 1yjj h ALA 27 Cb 0.45 -0.09 -0.00 0.00 0.00 0.00 0.00 17.79 18.14 1yjj h ALA 27 CO 0.02 -0.01 -0.03 0.28 0.00 0.00 0.00 179.25 179.52 1yjj h VAL 28 N 0.22 0.11 0.00 0.00 2.07 -1.02 -0.17 116.25 117.46 1yjj h VAL 28 Ca 0.08 -0.35 0.00 0.00 0.82 0.00 0.00 66.70 67.24 1yjj h VAL 28 Cb 0.30 1.31 0.00 0.00 -1.52 0.00 0.00 31.29 31.38 1yjj h VAL 28 CO 0.00 0.03 -0.59 -1.28 0.02 0.00 0.00 177.57 175.74 1yjj h SER 29 N 0.00 0.00 -0.29 0.57 0.87 -1.26 -3.23 113.55 110.20 1yjj h SER 29 Ca -0.00 -0.06 0.00 0.00 -1.23 0.00 0.00 61.79 60.50 1yjj h SER 29 Cb 0.31 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 62.27 1yjj h SER 29 CO 0.00 0.03 0.00 0.59 -0.53 0.00 0.00 176.83 176.92 1yjj n ASN 30 N -2.60 3.65 -3.48 6.23 3.02 -0.63 -4.98 115.26 116.47 1yjj n ASN 30 Ca 0.02 -2.73 -0.21 0.00 -0.03 0.00 0.00 54.58 51.64 1yjj n ASN 30 Cb 0.51 -0.46 0.06 0.00 -0.61 0.00 0.00 39.78 39.28 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 -0.19 -0.87 0.97 7.41 0.00 -0.55 -4.95 105.19 107.02 1yjj n GLY 31 Ca 0.19 0.41 -0.01 0.00 0.00 0.00 0.00 46.02 46.61 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 -3.79 0.68 -0.16 -0.61 5.41 -0.19 -4.82 119.36 115.89 1yjj n ILE 32 Ca -0.14 0.19 0.06 0.00 1.00 0.00 0.00 62.75 63.86 1yjj n ILE 32 Cb 0.63 -1.58 0.17 0.00 -0.71 0.00 0.00 39.64 38.15 1yjj n ILE 32 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 176.55 176.55 1yjj n TYR 33 N -3.32 0.50 0.00 1.39 4.19 -1.25 -4.85 117.16 113.82 1yjj n TYR 33 Ca -0.02 -0.47 0.00 0.00 3.31 0.00 0.00 57.90 60.72 1yjj n TYR 33 Cb 0.27 -0.02 0.00 0.00 0.49 0.00 0.00 39.34 40.08 1yjj n TYR 33 CO 0.00 0.00 0.00 -0.40 0.91 0.00 0.00 176.86 177.37 1yjj n ASP 34 N 0.68 0.00 0.00 2.98 5.75 -1.26 -4.50 116.55 120.19 1yjj n ASP 34 Ca 0.13 0.00 0.00 0.00 -0.01 0.00 0.00 54.79 54.91 1yjj n ASP 34 Cb 0.45 0.00 0.00 0.00 -1.03 0.00 0.00 41.12 40.54 1yjj n ASP 34 CO 0.00 0.00 0.00 -0.38 -0.11 0.00 0.00 177.20 176.71 1yjj n ILE 35 N 0.00 0.00 0.00 2.12 2.08 -1.26 -3.47 119.36 118.83 1yjj n ILE 35 Ca 0.00 0.00 0.00 0.00 0.56 0.00 0.00 62.75 63.31 1yjj n ILE 35 Cb 0.00 0.00 0.00 0.00 -0.75 0.00 0.00 39.64 38.89 1yjj n ILE 35 CO 0.00 0.00 0.00 0.52 0.56 0.00 0.00 176.55 177.63 1yjj n VAL 36 N 0.00 0.00 -1.12 1.39 0.31 -1.26 -5.14 118.33 112.51 1yjj n VAL 36 Ca 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 64.34 64.33 1yjj n VAL 36 Cb 0.00 0.00 0.00 0.00 -0.91 0.00 0.00 33.84 32.93 1yjj n VAL 36 CO 0.00 0.00 0.00 0.61 -1.32 0.00 0.00 176.83 176.12 1yjj n GLY 37 N 0.98 -2.13 0.00 2.92 0.00 -1.23 -4.92 105.19 100.81 1yjj n GLY 37 Ca 0.00 -0.49 0.00 0.00 0.00 0.00 0.00 46.02 45.53 1yjj n GLY 37 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 1yjj n ASP 38 N 0.00 0.00 0.12 1.61 8.00 -1.26 -3.80 116.55 121.23 1yjj n ASP 38 Ca 0.00 0.63 0.12 0.00 0.71 0.00 0.00 54.79 56.25 1yjj n ASP 38 Cb 0.00 -0.37 0.46 0.00 -0.02 0.00 0.00 41.12 41.19 1yjj n ASP 38 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 1yjj n GLY 40 N 0.46 0.79 0.88 0.00 0.00 -1.25 -2.54 105.19 103.52 1yjj n GLY 40 Ca 0.03 -0.55 0.00 0.00 0.00 0.00 0.00 46.02 45.50 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 -1.56 0.73 1.20 -0.02 0.00 -1.26 -4.94 105.19 99.35 1yjj n GLY 41 Ca -0.10 -0.45 0.08 0.00 0.00 0.00 0.00 46.02 45.55 1yjj n GLY 41 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 1yjj n SER 42 N 0.82 3.52 -3.32 1.61 7.64 -1.05 -4.94 113.62 117.90 1yjj n SER 42 Ca 0.00 -2.20 -0.17 0.00 1.01 0.00 0.00 58.87 57.51 1yjj n SER 42 Cb 0.00 -0.46 0.06 0.00 -1.01 0.00 0.00 64.21 62.81 1yjj n SER 42 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 1yjj n ALA 43 N 0.99 -2.50 -1.95 -0.43 0.00 -1.26 -4.93 120.51 110.42 1yjj n ALA 43 Ca 0.20 0.07 0.00 0.00 0.00 0.00 0.00 53.44 53.71 1yjj n ALA 43 Cb 0.62 -5.43 0.00 0.00 0.00 0.00 0.00 19.45 14.64 1yjj n ALA 43 CO 0.00 0.00 0.00 0.43 0.00 0.00 0.00 177.50 177.93 1yjj n SER 44 N -3.10 0.00 -3.35 0.00 7.64 -1.26 -4.97 113.62 108.58 1yjj n SER 44 Ca -0.07 -1.57 -0.14 0.00 1.01 0.00 0.00 58.87 58.10 1yjj n SER 44 Cb 0.61 -0.11 -0.04 0.00 -1.01 0.00 0.00 64.21 63.66 1yjj n SER 44 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 1yjj n ALA 46 N -0.53 2.07 0.15 0.00 0.00 -1.26 -4.69 120.51 116.24 1yjj n ALA 46 Ca 0.00 -1.75 0.01 0.00 0.00 0.00 0.00 53.44 51.71 1yjj n ALA 46 Cb 0.62 -0.21 0.31 0.00 0.00 0.00 0.00 19.45 20.17 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 0.56 1.28 0.00 0.00 1.35 -1.87 -3.06 112.91 111.18 1yjj h THR 47 Ca 0.00 -1.36 0.00 0.00 -0.55 0.00 0.00 66.41 64.50 1yjj h THR 47 Cb 0.81 1.67 0.00 0.00 -1.73 0.00 0.00 68.15 68.91 1yjj h THR 47 CO 0.00 0.39 0.00 0.00 -0.25 0.00 0.00 175.52 175.66 1yjj s HIS 49 N 0.48 1.99 0.23 0.00 5.04 -1.16 -3.10 115.29 118.76 1yjj s HIS 49 Ca 0.00 0.65 0.00 0.00 -1.54 0.00 0.00 55.06 54.17 1yjj s HIS 49 Cb 0.00 -4.20 -0.04 0.00 0.04 0.00 0.00 32.58 28.39 1yjj s HIS 49 CO 0.00 -2.49 0.17 0.14 -2.34 0.00 0.00 174.74 170.22 1yjj s VAL 50 N 6.79 0.00 -0.23 0.89 -7.23 -0.84 -4.59 120.40 115.19 1yjj s VAL 50 Ca 0.70 -1.98 0.02 0.00 -1.81 0.00 0.00 61.98 58.91 1yjj s VAL 50 Cb -0.17 -2.49 0.04 0.00 0.56 0.00 0.00 36.38 34.32 1yjj s VAL 50 CO 0.30 0.00 -0.13 -0.31 -0.31 0.00 0.00 175.10 174.65 1yjj s TYR 51 N -4.01 3.08 -0.00 2.82 2.02 0.42 -2.09 117.35 119.58 1yjj s TYR 51 Ca 0.39 -2.02 -0.21 0.00 -0.37 0.00 0.00 57.07 54.86 1yjj s TYR 51 Cb 0.06 -1.94 -0.05 0.00 -0.40 0.00 0.00 41.96 39.62 1yjj s TYR 51 CO 0.15 -0.84 0.60 0.08 -1.57 0.00 0.00 175.55 173.97 1yjj s VAL 52 N 1.19 4.90 -0.05 0.71 1.01 -1.26 0.23 120.40 127.13 1yjj s VAL 52 Ca -0.03 1.26 -0.34 0.00 0.00 0.00 0.00 61.98 62.87 1yjj s VAL 52 Cb -0.17 -3.94 -0.12 0.00 0.00 0.00 0.00 36.38 32.15 1yjj s VAL 52 CO -0.08 0.41 1.87 -3.20 0.00 0.00 0.00 175.10 174.10 1yjj n ASN 53 N 2.74 3.50 0.00 3.32 5.15 -0.18 -4.69 115.26 125.10 1yjj n ASN 53 Ca -0.07 0.98 0.00 0.00 -0.60 0.00 0.00 54.58 54.89 1yjj n ASN 53 Cb 0.51 -1.39 0.00 0.00 -0.53 0.00 0.00 39.78 38.37 1yjj n ASN 53 CO 0.00 0.00 0.00 -1.84 1.40 0.00 0.00 177.26 176.82 1yjj n GLU 54 N 6.45 0.00 0.07 1.20 0.28 -1.26 -0.87 120.64 126.51 1yjj n GLU 54 Ca 0.22 0.04 0.12 0.00 -0.16 0.00 0.00 57.16 57.39 1yjj n GLU 54 Cb 0.31 -1.60 0.26 0.00 1.43 0.00 0.00 31.44 31.83 1yjj n GLU 54 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 177.13 176.97 1yjj n ALA 55 N -0.80 2.74 0.12 -1.84 0.00 -1.26 -3.85 120.51 115.62 1yjj n ALA 55 Ca 0.00 -0.18 0.01 0.00 0.00 0.00 0.00 53.44 53.27 1yjj n ALA 55 Cb 0.10 -1.27 -0.00 0.00 0.00 0.00 0.00 19.45 18.28 1yjj n ALA 55 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 177.50 178.69 1yjj n PHE 56 N -2.12 0.00 -0.16 0.00 3.01 -0.05 -4.62 117.46 113.53 1yjj n PHE 56 Ca 0.04 0.00 -0.11 0.00 1.01 0.00 0.00 57.45 58.39 1yjj n PHE 56 Cb 0.43 0.00 0.01 0.00 -0.01 0.00 0.00 39.48 39.91 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 0.22 1.27 -0.50 4.37 1.35 -1.66 -0.47 112.91 117.48 1yjj h THR 57 Ca 0.00 -1.37 0.00 0.00 -0.55 0.00 0.00 66.41 64.49 1yjj h THR 57 Cb 0.08 1.11 0.00 0.00 -1.73 0.00 0.00 68.15 67.61 1yjj h THR 57 CO 0.00 0.47 0.00 -0.90 -0.25 0.00 0.00 175.52 174.84 1yjj n ASP 58 N -4.11 3.55 -0.01 5.36 5.75 -1.26 -4.21 116.55 121.62 1yjj n ASP 58 Ca 0.00 -2.27 -0.02 0.00 -0.01 0.00 0.00 54.79 52.49 1yjj n ASP 58 Cb 0.45 -0.47 -0.01 0.00 -1.03 0.00 0.00 41.12 40.06 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 0.86 0.05 -1.48 0.11 5.02 -1.09 -5.03 118.16 116.59 1yjj n LYS 59 Ca 0.19 0.02 -0.31 0.00 -2.02 0.00 0.00 58.31 56.19 1yjj n LYS 59 Cb 0.65 -0.70 0.07 0.00 -0.02 0.00 0.00 35.03 35.03 1yjj n LYS 59 CO 0.00 0.00 0.00 0.54 -0.52 0.00 0.00 177.40 177.42 1yjj s VAL 60 N -2.05 3.58 -0.20 -0.18 0.11 -0.20 -4.87 120.40 116.59 1yjj s VAL 60 Ca -0.03 0.56 -0.34 0.00 -2.93 0.00 0.00 61.98 59.23 1yjj s VAL 60 Cb 0.01 -3.13 -0.11 0.00 -1.53 0.00 0.00 36.38 31.62 1yjj s VAL 60 CO 0.05 -0.63 2.01 -0.81 -3.33 0.00 0.00 175.10 172.39 1yjj n PRO 61 N -3.15 1.74 -1.50 1.54 -0.04 -1.26 -4.84 135.00 127.50 1yjj n PRO 61 Ca 0.09 0.58 -0.53 0.00 -0.04 0.00 0.00 63.50 63.60 1yjj n PRO 61 Cb 0.53 -2.64 -0.06 0.00 -0.04 0.00 0.00 33.50 31.30 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 8.24 -2.57 -1.76 0.55 0.00 -1.26 -4.86 120.51 118.84 1yjj n ALA 62 Ca 0.29 0.52 -0.37 0.00 0.00 0.00 0.00 53.44 53.88 1yjj n ALA 62 Cb 0.28 -1.81 0.02 0.00 0.00 0.00 0.00 19.45 17.95 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 -0.28 2.83 0.53 0.00 0.00 -1.26 -4.99 121.76 118.59 1yjj s ALA 63 Ca 0.79 1.12 -0.18 0.00 0.00 0.00 0.00 51.96 53.68 1yjj s ALA 63 Cb -1.06 -3.47 -0.06 0.00 0.00 0.00 0.00 23.12 18.52 1yjj s ALA 63 CO 0.55 -1.05 1.05 0.54 0.00 0.00 0.00 175.76 176.85 1yjj s ASN 64 N -1.23 6.10 0.00 0.00 2.20 -1.26 -4.91 114.94 115.83 1yjj s ASN 64 Ca 0.70 1.90 0.14 0.00 -0.94 0.00 0.00 52.86 54.66 1yjj s ASN 64 Cb -0.34 -2.55 0.69 0.00 -2.00 0.00 0.00 41.25 37.05 1yjj s ASN 64 CO 0.40 -0.95 1.39 -1.84 -2.94 0.00 0.00 177.10 173.16 1yjj n GLU 65 N -1.39 0.16 0.08 3.55 0.00 -1.26 -2.50 120.64 119.28 1yjj n GLU 65 Ca 0.09 0.18 -0.07 0.00 0.00 0.00 0.00 57.16 57.36 1yjj n GLU 65 Cb 0.53 -1.50 0.07 0.00 0.00 0.00 0.00 31.44 30.54 1yjj n GLU 65 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.13 177.13 1yjj h ARG 66 N 0.00 0.25 0.05 3.44 3.08 -2.00 -3.13 114.38 116.07 1yjj h ARG 66 Ca 0.00 -0.20 -0.23 0.00 0.07 0.00 0.00 59.98 59.62 1yjj h ARG 66 Cb 0.15 0.04 -0.01 0.00 0.08 0.00 0.00 29.97 30.23 1yjj h ARG 66 CO 0.00 0.85 -1.07 0.93 -1.07 0.00 0.00 179.97 179.61 1yjj h GLU 67 N 0.17 0.13 -0.65 0.04 3.07 -1.87 -3.28 114.58 112.20 1yjj h GLU 67 Ca -0.02 -0.21 0.13 0.00 -0.50 0.00 0.00 59.36 58.76 1yjj h GLU 67 Cb 1.24 0.07 -0.10 0.00 -0.84 0.00 0.00 28.75 29.13 1yjj h GLU 67 CO 0.11 1.07 0.11 0.82 -1.40 0.00 0.00 179.01 179.72 1yjj h ILE 68 N 0.04 0.56 0.00 3.13 5.03 -1.60 1.17 117.51 125.86 1yjj h ILE 68 Ca -0.06 -0.08 -0.01 0.00 -0.12 0.00 0.00 64.86 64.59 1yjj h ILE 68 Cb 1.80 0.32 -0.00 0.00 -3.03 0.00 0.00 36.82 35.90 1yjj h ILE 68 CO 0.16 0.04 -0.04 1.23 -0.68 0.00 0.00 178.15 178.86 1yjj h GLY 69 N 0.23 0.00 1.50 5.37 0.00 -1.62 -0.85 103.07 107.69 1yjj h GLY 69 Ca 0.35 0.00 -0.28 0.00 0.00 0.00 0.00 47.33 47.40 1yjj h GLY 69 CO -0.47 0.00 -1.34 -0.33 0.00 0.00 0.00 176.54 174.40 1yjj h MET 70 N 0.00 0.19 -0.15 4.80 2.86 0.10 -3.20 114.93 119.54 1yjj h MET 70 Ca -0.00 -0.32 0.04 0.00 -2.06 0.00 0.00 59.70 57.36 1yjj h MET 70 Cb 0.12 0.12 -0.01 0.00 0.06 0.00 0.00 31.60 31.89 1yjj h MET 70 CO 0.01 1.08 0.11 -0.07 1.06 0.00 0.00 176.91 179.09 1yjj h LEU 71 N 0.05 0.00 0.00 1.22 3.38 0.13 1.02 115.31 121.11 1yjj h LEU 71 Ca -0.16 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.81 1yjj h LEU 71 Cb 1.95 0.00 0.00 0.00 0.09 0.00 0.00 40.66 42.70 1yjj h LEU 71 CO 0.16 0.00 0.00 1.21 0.09 0.00 0.00 178.44 179.90 1yjj n GLU 72 N -4.49 0.51 -0.20 1.13 2.13 -1.03 -2.89 120.64 115.80 1yjj n GLU 72 Ca 0.01 0.03 0.07 0.00 0.66 0.00 0.00 57.16 57.92 1yjj n GLU 72 Cb 0.23 -1.50 0.18 0.00 0.27 0.00 0.00 31.44 30.62 1yjj n GLU 72 CO 0.00 0.00 0.00 0.00 -0.41 0.00 0.00 177.13 176.72 1yjj s VAL 74 N -1.02 1.99 -0.14 0.00 -7.23 -1.13 -4.93 120.40 107.93 1yjj s VAL 74 Ca 0.28 0.00 0.18 0.00 -1.81 0.00 0.00 61.98 60.63 1yjj s VAL 74 Cb 0.15 -2.94 -0.12 0.00 0.56 0.00 0.00 36.38 34.03 1yjj s VAL 74 CO 0.20 0.00 0.83 0.35 -0.31 0.00 0.00 175.10 176.17 1yjj n THR 75 N -3.48 1.02 -2.87 5.32 -2.24 -1.23 -4.96 114.28 105.84 1yjj n THR 75 Ca 0.08 -0.66 -0.21 0.00 -2.27 0.00 0.00 64.05 61.00 1yjj n THR 75 Cb 0.60 -0.61 0.08 0.00 -2.10 0.00 0.00 70.33 68.30 1yjj n THR 75 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1yjj s ALA 76 N -3.03 4.35 0.12 6.98 0.00 -1.26 -5.03 121.76 123.88 1yjj s ALA 76 Ca -0.03 -2.01 -0.31 0.00 0.00 0.00 0.00 51.96 49.61 1yjj s ALA 76 Cb 0.09 -1.65 -0.08 0.00 0.00 0.00 0.00 23.12 21.48 1yjj s ALA 76 CO 0.81 -1.10 1.35 -2.00 0.00 0.00 0.00 175.76 174.82 1yjj s GLU 77 N -4.85 4.35 0.59 0.00 2.12 -1.26 -5.01 118.70 114.64 1yjj s GLU 77 Ca 0.64 2.02 -0.14 0.00 0.36 0.00 0.00 54.97 57.85 1yjj s GLU 77 Cb -0.05 -3.25 -0.04 0.00 0.26 0.00 0.00 34.13 31.04 1yjj s GLU 77 CO 0.41 -0.38 1.03 -1.17 -0.54 0.00 0.00 175.26 174.61 1yjj s LEU 78 N 0.90 3.40 0.26 2.70 2.96 -1.26 -5.07 118.68 122.57 1yjj s LEU 78 Ca 0.62 1.61 0.12 0.00 -0.22 0.00 0.00 54.13 56.26 1yjj s LEU 78 Cb -0.36 -4.50 -0.05 0.00 0.50 0.00 0.00 46.19 41.78 1yjj s LEU 78 CO 0.31 -0.97 -0.20 -0.54 -1.32 0.00 0.00 176.35 173.63 1yjj s LYS 79 N -4.52 1.67 0.39 1.98 -0.14 -1.26 -4.98 119.74 112.87 1yjj s LYS 79 Ca 0.59 -1.69 0.09 0.00 -1.36 0.00 0.00 55.97 53.60 1yjj s LYS 79 Cb -0.12 -1.81 0.84 0.00 -1.68 0.00 0.00 37.83 35.06 1yjj s LYS 79 CO 0.43 0.35 1.96 -1.00 -0.76 0.00 0.00 175.35 176.33 1yjj h PRO 80 N 2.50 0.62 -0.38 -1.68 0.13 -2.03 -1.57 132.00 129.59 1yjj h PRO 80 Ca -0.42 -0.04 -0.20 0.00 -0.87 0.00 0.00 66.00 64.48 1yjj h PRO 80 Cb 1.25 -0.14 -0.12 0.00 0.13 0.00 0.00 31.00 32.12 1yjj h PRO 80 CO 0.57 0.41 -0.05 0.27 -0.23 0.00 0.00 178.00 178.96 1yjj n ASN 81 N -4.48 2.51 -4.75 1.44 2.04 -1.26 -5.03 115.26 105.72 1yjj n ASN 81 Ca 0.11 -3.78 -0.38 0.00 -0.44 0.00 0.00 54.58 50.09 1yjj n ASN 81 Cb 0.29 -0.65 0.04 0.00 -2.53 0.00 0.00 39.78 36.93 1yjj n ASN 81 CO 0.00 0.00 0.00 -0.55 -0.44 0.00 0.00 177.26 176.27 1yjj s SER 82 N -2.49 5.28 0.17 0.53 0.15 -0.59 -4.26 113.70 112.48 1yjj s SER 82 Ca 0.45 2.62 -0.09 0.00 0.70 0.00 0.00 55.95 59.63 1yjj s SER 82 Cb 0.41 -2.62 -0.01 0.00 -1.71 0.00 0.00 66.02 62.09 1yjj s SER 82 CO 0.00 -1.55 0.29 -0.13 1.20 0.00 0.00 173.24 173.05 1yjj s ARG 83 N -3.02 1.17 0.63 5.44 1.81 -0.89 -4.91 118.95 119.19 1yjj s ARG 83 Ca 0.73 -1.18 0.05 0.00 -1.72 0.00 0.00 55.73 53.62 1yjj s ARG 83 Cb -0.37 0.38 0.11 0.00 -0.45 0.00 0.00 34.95 34.63 1yjj s ARG 83 CO 0.42 -0.43 0.86 1.28 -0.68 0.00 0.00 175.30 176.75 1yjj n LEU 84 N -0.22 0.00 -0.07 2.53 7.99 -1.26 -1.99 117.00 123.98 1yjj n LEU 84 Ca -0.07 -2.25 0.02 0.00 -0.01 0.00 0.00 56.01 53.70 1yjj n LEU 84 Cb 0.63 -0.51 -0.00 0.00 -0.11 0.00 0.00 43.42 43.43 1yjj n LEU 84 CO 0.24 -0.83 0.13 0.00 -1.51 0.00 0.00 177.39 175.43 1yjj n GLN 87 N -2.83 2.05 -3.80 0.00 10.64 -1.26 -4.75 117.38 117.42 1yjj n GLN 87 Ca -0.33 -1.27 -0.36 0.00 -1.83 0.00 0.00 57.00 53.21 1yjj n GLN 87 Cb 1.05 -1.42 -0.13 0.00 -0.86 0.00 0.00 30.24 28.88 1yjj n GLN 87 CO 0.00 0.00 0.00 0.42 -1.83 0.00 0.00 177.06 175.65 1yjj s ILE 88 N -1.62 4.16 -0.26 -0.39 1.01 -1.26 -4.82 121.20 118.02 1yjj s ILE 88 Ca 0.23 -0.23 -0.12 0.00 0.00 0.00 0.00 60.65 60.53 1yjj s ILE 88 Cb 0.14 -2.93 -0.05 0.00 0.01 0.00 0.00 42.46 39.63 1yjj s ILE 88 CO 0.13 0.36 0.23 -0.63 0.00 0.00 0.00 174.94 175.03 1yjj s ILE 89 N 1.53 5.29 0.60 2.92 -1.09 -1.26 -2.21 121.20 126.97 1yjj s ILE 89 Ca 0.06 0.30 -0.13 0.00 -2.23 0.00 0.00 60.65 58.65 1yjj s ILE 89 Cb -0.15 -3.57 -0.05 0.00 -1.58 0.00 0.00 42.46 37.12 1yjj s ILE 89 CO 0.02 0.26 1.02 -0.32 -1.23 0.00 0.00 174.94 174.70 1yjj s MET 90 N 1.55 3.62 -0.03 2.79 1.75 -0.64 -4.74 119.30 123.59 1yjj s MET 90 Ca 0.10 0.85 -0.15 0.00 -1.25 0.00 0.00 55.69 55.24 1yjj s MET 90 Cb -0.15 -2.08 0.03 0.00 2.84 0.00 0.00 34.83 35.46 1yjj s MET 90 CO 0.08 -0.55 0.33 0.95 -0.65 0.00 0.00 175.02 175.19 1yjj s THR 91 N -2.98 0.05 0.24 10.11 -4.23 -1.26 -2.77 115.64 114.81 1yjj s THR 91 Ca 0.57 -0.39 -0.05 0.00 -1.18 0.00 0.00 61.69 60.64 1yjj s THR 91 Cb -0.11 -0.61 0.21 0.00 1.34 0.00 0.00 72.50 73.33 1yjj s THR 91 CO 0.47 -0.21 1.84 1.55 -0.54 0.00 0.00 174.62 177.72 1yjj h PRO 92 N 4.06 0.90 -0.96 3.99 0.13 -1.93 -1.71 132.00 136.48 1yjj h PRO 92 Ca -0.29 -0.05 0.09 0.00 -0.87 0.00 0.00 66.00 64.88 1yjj h PRO 92 Cb 1.18 -0.20 -0.07 0.00 0.13 0.00 0.00 31.00 32.03 1yjj h PRO 92 CO 0.38 0.59 0.62 1.05 -0.23 0.00 0.00 178.00 180.41 1yjj h GLU 93 N 0.92 0.99 -0.89 0.86 4.11 -2.01 0.08 114.58 118.64 1yjj h GLU 93 Ca 0.38 -0.06 -0.04 0.00 0.07 0.00 0.00 59.36 59.71 1yjj h GLU 93 Cb 0.22 -0.22 -0.02 0.00 0.50 0.00 0.00 28.75 29.22 1yjj h GLU 93 CO -0.19 0.65 0.05 1.28 0.07 0.00 0.00 179.01 180.88 1yjj n LEU 94 N -4.54 3.03 -4.69 3.06 4.77 -0.65 -4.94 117.00 113.04 1yjj n LEU 94 Ca 0.16 -1.55 -0.43 0.00 -0.03 0.00 0.00 56.01 54.16 1yjj n LEU 94 Cb 0.27 -0.58 -0.01 0.00 -2.33 0.00 0.00 43.42 40.77 1yjj n LEU 94 CO 0.31 0.45 0.94 -0.90 -1.33 0.00 0.00 177.39 176.85 1yjj n ASP 95 N 0.15 2.76 0.00 -1.43 5.75 0.01 -3.14 116.55 120.65 1yjj n ASP 95 Ca 0.12 1.19 0.00 0.00 -0.01 0.00 0.00 54.79 56.09 1yjj n ASP 95 Cb 0.66 -1.47 0.00 0.00 -1.03 0.00 0.00 41.12 39.28 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 1.24 0.79 3.66 6.12 0.00 0.23 -4.75 105.19 112.48 1yjj n GLY 96 Ca 0.07 0.00 -0.48 0.00 0.00 0.00 0.00 46.02 45.61 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 -0.83 0.07 -3.73 -0.61 0.13 -1.11 -4.81 119.36 108.47 1yjj n ILE 97 Ca 0.00 -0.01 -0.37 0.00 -1.10 0.00 0.00 62.75 61.27 1yjj n ILE 97 Cb 0.00 -1.43 -0.12 0.00 -0.84 0.00 0.00 39.64 37.25 1yjj n ILE 97 CO 0.00 0.00 0.00 -0.69 2.80 0.00 0.00 176.55 178.66 1yjj s VAL 98 N 1.23 4.34 -0.17 9.51 1.01 -1.26 -1.47 120.40 133.58 1yjj s VAL 98 Ca 0.82 -0.30 -0.05 0.00 0.00 0.00 0.00 61.98 62.45 1yjj s VAL 98 Cb -0.74 -3.10 -0.03 0.00 0.00 0.00 0.00 36.38 32.51 1yjj s VAL 98 CO 0.42 0.24 -0.01 -0.69 0.00 0.00 0.00 175.10 175.05 1yjj s VAL 99 N 1.60 4.05 -0.24 2.92 1.01 0.45 -1.01 120.40 129.18 1yjj s VAL 99 Ca 0.05 -0.29 -0.08 0.00 0.00 0.00 0.00 61.98 61.66 1yjj s VAL 99 Cb -0.16 -2.80 -0.04 0.00 0.00 0.00 0.00 36.38 33.38 1yjj s VAL 99 CO 0.04 0.47 0.10 -1.81 0.00 0.00 0.00 175.10 173.90 1yjj s ASP 100 N 0.51 5.54 -0.16 3.32 1.01 0.64 0.64 116.67 128.17 1yjj s ASP 100 Ca -0.02 -0.06 -0.04 0.00 0.71 0.00 0.00 52.55 53.14 1yjj s ASP 100 Cb -0.14 -1.99 -0.03 0.00 1.01 0.00 0.00 42.92 41.77 1yjj s ASP 100 CO 0.02 0.03 -0.02 -0.69 0.21 0.00 0.00 175.17 174.72 1yjj s VAL 101 N 1.27 4.05 0.19 -1.27 1.01 0.09 0.16 120.40 125.89 1yjj s VAL 101 Ca 0.06 -0.30 -0.03 0.00 0.00 0.00 0.00 61.98 61.71 1yjj s VAL 101 Cb -0.14 -2.79 0.04 0.00 0.00 0.00 0.00 36.38 33.49 1yjj s VAL 101 CO 0.05 0.49 0.25 -0.81 0.00 0.00 0.00 175.10 175.08 1yjj n PRO 102 N 3.53 -0.16 0.11 2.72 -0.04 -1.26 -3.16 135.00 136.73 1yjj n PRO 102 Ca -0.17 -0.42 0.12 0.00 -0.04 0.00 0.00 63.50 62.98 1yjj n PRO 102 Cb 0.52 -0.25 0.14 0.00 -0.04 0.00 0.00 33.50 33.87 1yjj n PRO 102 CO 0.00 0.00 0.00 -0.44 -0.04 0.00 0.00 175.50 175.02 1yjj h ASP 103 N -0.32 0.00 -3.41 3.54 5.19 -1.96 -3.41 116.42 116.05 1yjj h ASP 103 Ca -0.08 -0.08 -0.61 0.00 -0.62 0.00 0.00 57.03 55.64 1yjj h ASP 103 Cb 0.23 0.00 -0.37 0.00 0.18 0.00 0.00 39.33 39.37 1yjj h ASP 103 CO 0.06 0.04 -0.81 -0.13 -3.12 0.00 0.00 179.24 175.29 1yjj s ARG 104 N -3.23 1.93 0.00 3.56 1.81 -1.26 -4.96 118.95 116.80 1yjj s ARG 104 Ca 0.05 -0.80 0.07 0.00 -1.72 0.00 0.00 55.73 53.33 1yjj s ARG 104 Cb 0.11 -2.36 -0.06 0.00 -0.45 0.00 0.00 34.95 32.19 1yjj s ARG 104 CO 0.72 -0.43 0.33 0.00 -0.68 0.00 0.00 175.30 175.24 1yjj n GLN 105 N 4.71 4.32 0.00 3.54 -0.00 -1.26 -4.16 117.38 124.53 1yjj n GLN 105 Ca -0.14 -0.09 0.08 0.00 -0.00 0.00 0.00 57.00 56.85 1yjj n GLN 105 Cb 0.47 -0.85 0.46 0.00 -0.00 0.00 0.00 30.24 30.31 1yjj n GLN 105 CO 0.00 0.00 0.00 1.87 0.00 0.00 0.00 177.06 178.93