#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 -0.17 1.43 -0.14 -1.26 -2.69 119.74 121.14 1yjj s LYS 2 Ca 0.00 1.20 0.00 0.00 -1.36 0.00 0.00 55.97 55.82 1yjj s LYS 2 Cb 0.00 -3.64 0.01 0.00 -1.68 0.00 0.00 37.83 32.51 1yjj s LYS 2 CO 0.00 -0.59 -0.17 0.08 -0.76 0.00 0.00 175.35 173.91 1yjj s VAL 3 N 3.07 2.44 -0.09 3.17 1.01 -0.45 0.25 120.40 129.79 1yjj s VAL 3 Ca 0.41 -0.83 0.01 0.00 0.00 0.00 0.00 61.98 61.57 1yjj s VAL 3 Cb -0.15 -2.03 -0.02 0.00 0.00 0.00 0.00 36.38 34.18 1yjj s VAL 3 CO 0.07 0.52 -0.13 -0.69 0.00 0.00 0.00 175.10 174.86 1yjj s VAL 4 N 1.05 3.12 -0.21 2.92 1.01 0.02 -0.45 120.40 127.86 1yjj s VAL 4 Ca -0.01 -0.67 -0.03 0.00 0.00 0.00 0.00 61.98 61.27 1yjj s VAL 4 Cb -0.14 -2.27 -0.01 0.00 0.00 0.00 0.00 36.38 33.96 1yjj s VAL 4 CO -0.05 0.56 -0.07 -0.31 0.00 0.00 0.00 175.10 175.23 1yjj s TYR 5 N -0.18 2.93 -0.35 5.22 2.02 -0.71 -0.14 117.35 126.14 1yjj s TYR 5 Ca 0.00 -1.00 -0.13 0.00 -0.37 0.00 0.00 57.07 55.58 1yjj s TYR 5 Cb -0.13 -2.06 -0.01 0.00 -0.40 0.00 0.00 41.96 39.36 1yjj s TYR 5 CO 0.03 -0.55 0.24 0.08 -1.57 0.00 0.00 175.55 173.78 1yjj s VAL 6 N 1.37 5.16 0.78 0.71 1.01 0.42 -1.95 120.40 127.89 1yjj s VAL 6 Ca 0.04 -0.36 -0.13 0.00 0.00 0.00 0.00 61.98 61.53 1yjj s VAL 6 Cb -0.14 -3.70 0.18 0.00 0.00 0.00 0.00 36.38 32.72 1yjj s VAL 6 CO -0.04 -0.07 0.99 -1.54 0.00 0.00 0.00 175.10 174.44 1yjj n SER 7 N 5.10 -0.26 0.03 3.32 3.41 -0.53 -0.89 113.62 123.79 1yjj n SER 7 Ca -0.12 -1.30 -0.19 0.00 -0.26 0.00 0.00 58.87 57.00 1yjj n SER 7 Cb 0.49 -0.78 -0.14 0.00 -0.26 0.00 0.00 64.21 63.53 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 -1.74 0.49 0.00 7.33 2.07 -1.80 -3.11 115.15 118.40 1yjj h HIS 8 Ca -0.33 -0.33 0.00 0.00 -2.85 0.00 0.00 60.37 56.86 1yjj h HIS 8 Cb 0.91 -0.03 0.00 0.00 2.57 0.00 0.00 27.41 30.86 1yjj h HIS 8 CO 0.00 1.23 0.00 -0.40 -3.07 0.00 0.00 177.93 175.69 1yjj n ASP 9 N -4.21 0.00 0.00 3.10 5.75 -1.26 -4.80 116.55 115.13 1yjj n ASP 9 Ca -0.12 0.37 0.00 0.00 -0.01 0.00 0.00 54.79 55.02 1yjj n ASP 9 Cb 0.74 -0.41 0.00 0.00 -1.03 0.00 0.00 41.12 40.42 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 -0.67 0.70 3.74 6.12 0.00 -1.17 -5.05 105.19 108.85 1yjj n GLY 10 Ca 0.03 0.00 -0.41 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 -2.19 3.69 -0.06 2.61 -1.32 -1.26 -4.65 115.64 112.45 1yjj s THR 11 Ca 0.00 1.41 0.02 0.00 -1.21 0.00 0.00 61.69 61.91 1yjj s THR 11 Cb 0.00 -3.90 -0.03 0.00 -1.51 0.00 0.00 72.50 67.06 1yjj s THR 11 CO 0.00 0.22 -0.09 -0.13 -2.21 0.00 0.00 174.62 172.41 1yjj s ARG 12 N -0.17 2.68 -0.20 7.08 0.52 -1.26 -1.45 118.95 126.15 1yjj s ARG 12 Ca 0.52 -0.59 0.01 0.00 -0.52 0.00 0.00 55.73 55.15 1yjj s ARG 12 Cb -0.31 -2.53 0.03 0.00 0.52 0.00 0.00 34.95 32.66 1yjj s ARG 12 CO 0.36 0.65 -0.15 1.03 0.02 0.00 0.00 175.30 177.20 1yjj s ARG 13 N -0.77 2.53 -0.25 3.54 1.81 -0.82 -4.95 118.95 120.04 1yjj s ARG 13 Ca 0.12 -0.93 -0.10 0.00 -1.72 0.00 0.00 55.73 53.09 1yjj s ARG 13 Cb -0.11 -2.57 -0.05 0.00 -0.45 0.00 0.00 34.95 31.78 1yjj s ARG 13 CO 0.01 -0.35 0.16 -1.21 -0.68 0.00 0.00 175.30 173.24 1yjj s GLU 14 N 1.29 4.03 0.34 3.54 2.02 -1.26 -1.73 118.70 126.93 1yjj s GLU 14 Ca 0.00 -0.29 0.09 0.00 0.02 0.00 0.00 54.97 54.80 1yjj s GLU 14 Cb -0.15 -3.55 -0.06 0.00 0.10 0.00 0.00 34.13 30.46 1yjj s GLU 14 CO -0.10 0.01 -0.07 -0.51 0.02 0.00 0.00 175.26 174.62 1yjj s LEU 15 N 1.20 2.81 -0.32 1.80 1.43 0.40 -4.94 118.68 121.05 1yjj s LEU 15 Ca 0.07 -1.13 -0.10 0.00 -1.03 0.00 0.00 54.13 51.94 1yjj s LEU 15 Cb -0.14 -1.11 -0.00 0.00 0.03 0.00 0.00 46.19 44.96 1yjj s LEU 15 CO 0.06 -0.20 0.17 -0.62 0.23 0.00 0.00 176.35 175.99 1yjj s ASP 16 N -3.64 5.65 -0.17 2.29 -1.08 -1.26 -1.35 116.67 117.12 1yjj s ASP 16 Ca 0.33 -0.57 -0.02 0.00 -0.52 0.00 0.00 52.55 51.77 1yjj s ASP 16 Cb 0.01 -2.03 -0.01 0.00 -1.46 0.00 0.00 42.92 39.44 1yjj s ASP 16 CO 0.17 -0.23 -0.09 -0.69 0.52 0.00 0.00 175.17 174.85 1yjj s VAL 17 N 1.62 3.16 0.80 1.11 1.01 -1.09 -4.87 120.40 122.14 1yjj s VAL 17 Ca 0.04 -0.59 -0.11 0.00 0.00 0.00 0.00 61.98 61.32 1yjj s VAL 17 Cb -0.17 -2.38 0.07 0.00 0.00 0.00 0.00 36.38 33.90 1yjj s VAL 17 CO 0.07 0.48 1.09 0.00 0.00 0.00 0.00 175.10 176.74 1yjj s ALA 18 N 0.87 2.11 0.42 5.51 0.00 -1.26 -1.13 121.76 128.28 1yjj s ALA 18 Ca -0.03 0.17 -0.26 0.00 0.00 0.00 0.00 51.96 51.84 1yjj s ALA 18 Cb -0.15 -3.25 -0.09 0.00 0.00 0.00 0.00 23.12 19.64 1yjj s ALA 18 CO 0.00 -1.88 1.42 0.16 0.00 0.00 0.00 175.76 175.46 1yjj s ASP 19 N -3.43 6.07 0.00 0.00 -4.77 -1.26 -2.24 116.67 111.04 1yjj s ASP 19 Ca 0.61 2.91 0.00 0.00 -3.30 0.00 0.00 52.55 52.77 1yjj s ASP 19 Cb -0.17 -2.65 0.00 0.00 -1.09 0.00 0.00 42.92 39.00 1yjj s ASP 19 CO 0.56 -1.04 0.00 0.61 0.70 0.00 0.00 175.17 176.00 1yjj n GLY 20 N 0.57 1.14 3.90 2.12 0.00 -1.05 -5.00 105.19 106.87 1yjj n GLY 20 Ca 0.04 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.74 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 -3.45 5.22 0.14 1.61 1.01 -0.95 -4.87 120.40 119.10 1yjj s VAL 21 Ca 0.00 -0.02 -0.24 0.00 0.00 0.00 0.00 61.98 61.72 1yjj s VAL 21 Cb 0.00 -3.62 -0.08 0.00 0.00 0.00 0.00 36.38 32.68 1yjj s VAL 21 CO 0.00 0.09 0.72 -0.94 0.00 0.00 0.00 175.10 174.97 1yjj s SER 22 N -2.36 7.30 0.37 3.32 1.04 -1.26 -1.29 113.70 120.81 1yjj s SER 22 Ca 0.38 1.53 0.14 0.00 0.48 0.00 0.00 55.95 58.49 1yjj s SER 22 Cb -0.12 -2.46 0.99 0.00 0.10 0.00 0.00 66.02 64.53 1yjj s SER 22 CO 0.24 0.23 1.78 -0.07 0.98 0.00 0.00 173.24 176.40 1yjj h LEU 23 N 4.40 0.55 -0.82 2.42 3.38 -1.46 0.44 115.31 124.22 1yjj h LEU 23 Ca -0.48 0.08 -0.09 0.00 0.09 0.00 0.00 57.88 57.49 1yjj h LEU 23 Cb 1.21 -0.01 -0.02 0.00 0.09 0.00 0.00 40.66 41.93 1yjj h LEU 23 CO 0.65 0.15 -0.09 -0.03 0.09 0.00 0.00 178.44 179.21 1yjj h MET 24 N 0.51 0.78 0.38 1.13 4.05 -0.08 -1.08 114.93 120.62 1yjj h MET 24 Ca 0.57 -0.25 -0.01 0.00 -0.28 0.00 0.00 59.70 59.73 1yjj h MET 24 Cb 1.27 -0.07 -0.01 0.00 -0.80 0.00 0.00 31.60 31.99 1yjj h MET 24 CO -0.31 0.85 -0.25 1.96 0.23 0.00 0.00 176.91 179.39 1yjj h GLN 25 N 0.71 -0.58 0.00 0.39 1.08 -0.35 -1.45 115.11 114.91 1yjj h GLN 25 Ca 0.12 0.04 -0.03 0.00 -1.45 0.00 0.00 58.65 57.33 1yjj h GLN 25 Cb 0.57 0.13 -0.00 0.00 -0.05 0.00 0.00 27.48 28.13 1yjj h GLN 25 CO 0.04 -0.39 -0.15 0.00 -0.95 0.00 0.00 178.83 177.37 1yjj h ALA 26 N -0.03 1.29 -0.27 3.87 0.00 -1.40 -2.78 119.26 119.95 1yjj h ALA 26 Ca -0.04 -0.14 -0.05 0.00 0.00 0.00 0.00 54.91 54.68 1yjj h ALA 26 Cb 0.51 -0.02 -0.01 0.00 0.00 0.00 0.00 17.79 18.26 1yjj h ALA 26 CO 0.03 0.19 -0.03 0.00 0.00 0.00 0.00 179.25 179.44 1yjj h ALA 27 N 1.85 0.37 0.00 0.00 0.00 -0.36 -1.90 119.26 119.22 1yjj h ALA 27 Ca -0.00 -0.25 -0.01 0.00 0.00 0.00 0.00 54.91 54.66 1yjj h ALA 27 Cb 0.40 -0.10 -0.00 0.00 0.00 0.00 0.00 17.79 18.09 1yjj h ALA 27 CO 0.02 0.14 -0.03 0.28 0.00 0.00 0.00 179.25 179.66 1yjj h VAL 28 N 0.27 0.17 0.00 0.00 2.07 -1.02 -0.17 116.25 117.58 1yjj h VAL 28 Ca 0.07 -0.28 0.00 0.00 0.82 0.00 0.00 66.70 67.32 1yjj h VAL 28 Cb 0.47 1.23 0.00 0.00 -1.52 0.00 0.00 31.29 31.47 1yjj h VAL 28 CO 0.02 0.03 -0.56 -1.28 0.02 0.00 0.00 177.57 175.80 1yjj h SER 29 N 0.00 0.00 -0.36 0.57 0.87 -1.31 -3.20 113.55 110.12 1yjj h SER 29 Ca -0.00 -0.02 0.00 0.00 -1.23 0.00 0.00 61.79 60.54 1yjj h SER 29 Cb 0.23 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 62.19 1yjj h SER 29 CO 0.00 0.01 0.00 0.59 -0.53 0.00 0.00 176.83 176.90 1yjj n ASN 30 N -2.77 3.82 -3.50 6.23 3.02 -0.35 -4.98 115.26 116.74 1yjj n ASN 30 Ca 0.02 -2.61 -0.21 0.00 -0.03 0.00 0.00 54.58 51.74 1yjj n ASN 30 Cb 0.53 -0.46 0.06 0.00 -0.61 0.00 0.00 39.78 39.29 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 0.10 -0.81 1.19 7.41 0.00 -0.31 -4.94 105.19 107.83 1yjj n GLY 31 Ca 0.19 0.38 0.00 0.00 0.00 0.00 0.00 46.02 46.60 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 -3.85 0.25 0.08 -0.61 5.41 -0.23 -4.83 119.36 115.59 1yjj n ILE 32 Ca -0.16 0.08 0.08 0.00 1.00 0.00 0.00 62.75 63.76 1yjj n ILE 32 Cb 0.63 -1.34 0.17 0.00 -0.71 0.00 0.00 39.64 38.39 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 -3.06 0.45 0.00 1.39 4.01 -1.25 -4.84 117.16 113.86 1yjj n TYR 33 Ca 0.00 -0.32 0.00 0.00 -0.16 0.00 0.00 57.90 57.42 1yjj n TYR 33 Cb 0.31 -0.01 0.00 0.00 -0.31 0.00 0.00 39.34 39.33 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 1.00 0.00 -3.90 7.72 5.75 -1.26 -4.81 116.55 121.05 1yjj n ASP 34 Ca 0.15 0.00 -0.40 0.00 -0.01 0.00 0.00 54.79 54.53 1yjj n ASP 34 Cb 0.48 0.00 0.03 0.00 -1.03 0.00 0.00 41.12 40.60 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 -4.13 -2.41 2.12 2.08 -1.26 -3.94 119.36 111.82 1yjj n ILE 35 Ca 0.00 -0.77 -0.03 0.00 0.56 0.00 0.00 62.75 62.51 1yjj n ILE 35 Cb 0.00 -3.21 -0.03 0.00 -0.75 0.00 0.00 39.64 35.65 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 -4.67-12.50 -2.59 1.39 0.31 -1.26 -4.88 118.33 94.13 1yjj n VAL 36 Ca -0.10 2.77 -0.42 0.00 -0.01 0.00 0.00 64.34 66.58 1yjj n VAL 36 Cb 0.58 -6.18 -0.03 0.00 -0.91 0.00 0.00 33.84 27.30 1yjj n VAL 36 CO 0.00 0.00 0.00 -0.83 -1.32 0.00 0.00 176.83 174.68 1yjj s GLY 37 N -0.59 2.46 0.00 2.92 0.00 -1.25 -4.98 107.32 105.87 1yjj s GLY 37 Ca -0.16 0.56 0.00 0.00 0.00 0.00 0.00 44.72 45.12 1yjj s GLY 37 CO 0.43 1.95 0.37 1.22 0.00 0.00 0.00 173.10 177.06 1yjj n ASP 38 N 4.56 0.00 -0.10 1.64 9.92 -1.26 -4.32 116.55 126.99 1yjj n ASP 38 Ca 0.09 0.53 0.11 0.00 -0.53 0.00 0.00 54.79 54.99 1yjj n ASP 38 Cb 0.48 -0.31 0.13 0.00 -0.64 0.00 0.00 41.12 40.79 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 1.46 0.91 0.90 0.00 0.00 -1.26 -4.13 105.19 103.07 1yjj n GLY 40 Ca 0.07 -0.70 0.00 0.00 0.00 0.00 0.00 46.02 45.39 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 -2.10 0.07 0.07 -0.02 0.00 -1.26 -5.03 105.19 96.92 1yjj n GLY 41 Ca -0.07 -0.39 0.00 0.00 0.00 0.00 0.00 46.02 45.56 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 -0.52 0.00 -3.23 1.61 2.88 -1.26 -5.02 113.62 108.08 1yjj n SER 42 Ca 0.00 -1.12 -0.15 0.00 -1.33 0.00 0.00 58.87 56.27 1yjj n SER 42 Cb 0.22 -0.02 0.08 0.00 -0.75 0.00 0.00 64.21 63.73 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 0.00 -2.16 -2.04 -1.46 0.00 -1.26 -4.93 120.51 108.67 1yjj n ALA 43 Ca 0.00 0.04 -0.00 0.00 0.00 0.00 0.00 53.44 53.48 1yjj n ALA 43 Cb 0.52 -3.97 -0.00 0.00 0.00 0.00 0.00 19.45 16.00 1yjj n ALA 43 CO 0.00 0.00 0.00 -1.13 0.00 0.00 0.00 177.50 176.37 1yjj n SER 44 N -3.09 0.02 -3.61 0.00 3.41 -1.26 -4.88 113.62 104.21 1yjj n SER 44 Ca -0.17 -1.63 -0.10 0.00 -0.26 0.00 0.00 58.87 56.71 1yjj n SER 44 Cb 0.64 -0.11 -0.03 0.00 -0.26 0.00 0.00 64.21 64.45 1yjj n SER 44 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 1yjj n ALA 46 N -0.37 2.36 0.22 0.00 0.00 -1.26 -4.41 120.51 117.05 1yjj n ALA 46 Ca -0.13 -1.29 0.14 0.00 0.00 0.00 0.00 53.44 52.17 1yjj n ALA 46 Cb 0.63 -0.86 0.77 0.00 0.00 0.00 0.00 19.45 20.00 1yjj n ALA 46 CO 0.00 0.00 0.00 1.15 0.00 0.00 0.00 177.50 178.65 1yjj h THR 47 N 3.96 0.69 -0.55 0.00 2.02 -1.88 -1.62 112.91 115.54 1yjj h THR 47 Ca 0.00 0.00 -0.37 0.00 0.77 0.00 0.00 66.41 66.81 1yjj h THR 47 Cb 0.97 0.91 -0.16 0.00 -1.74 0.00 0.00 68.15 68.13 1yjj h THR 47 CO 0.01 0.00 0.48 0.00 0.37 0.00 0.00 175.52 176.37 1yjj s HIS 49 N -2.09 2.37 0.28 0.00 5.04 -0.61 -2.80 115.29 117.49 1yjj s HIS 49 Ca 0.35 0.60 -0.03 0.00 -1.54 0.00 0.00 55.06 54.45 1yjj s HIS 49 Cb 0.28 -4.35 -0.02 0.00 0.04 0.00 0.00 32.58 28.53 1yjj s HIS 49 CO -0.00 -1.94 0.35 0.14 -2.34 0.00 0.00 174.74 170.95 1yjj s VAL 50 N 5.68 0.00 -0.20 0.89 -7.23 -1.17 -4.60 120.40 113.76 1yjj s VAL 50 Ca 0.57 -1.72 0.01 0.00 -1.81 0.00 0.00 61.98 59.03 1yjj s VAL 50 Cb -0.12 -2.48 0.04 0.00 0.56 0.00 0.00 36.38 34.38 1yjj s VAL 50 CO 0.30 0.00 -0.12 -0.31 -0.31 0.00 0.00 175.10 174.65 1yjj s TYR 51 N -3.62 2.61 -0.05 2.82 2.02 0.35 -2.77 117.35 118.72 1yjj s TYR 51 Ca 0.33 -1.71 -0.19 0.00 -0.37 0.00 0.00 57.07 55.12 1yjj s TYR 51 Cb 0.02 -1.74 -0.05 0.00 -0.40 0.00 0.00 41.96 39.79 1yjj s TYR 51 CO 0.17 -0.77 0.54 0.08 -1.57 0.00 0.00 175.55 173.99 1yjj s VAL 52 N 1.33 5.03 -0.13 0.71 1.01 -1.26 0.27 120.40 127.36 1yjj s VAL 52 Ca -0.01 1.11 -0.36 0.00 0.00 0.00 0.00 61.98 62.71 1yjj s VAL 52 Cb -0.16 -3.87 -0.13 0.00 0.00 0.00 0.00 36.38 32.22 1yjj s VAL 52 CO -0.09 0.39 1.81 -3.20 0.00 0.00 0.00 175.10 174.02 1yjj n ASN 53 N 3.02 3.06 0.00 3.32 5.15 -0.06 -4.68 115.26 125.07 1yjj n ASN 53 Ca -0.07 1.01 0.00 0.00 -0.60 0.00 0.00 54.58 54.92 1yjj n ASN 53 Cb 0.51 -1.30 0.00 0.00 -0.53 0.00 0.00 39.78 38.47 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 5.98 0.00 0.08 1.20 0.00 -1.26 -0.89 120.64 125.75 1yjj n GLU 54 Ca 0.23 0.02 0.12 0.00 0.00 0.00 0.00 57.16 57.54 1yjj n GLU 54 Cb 0.24 -1.54 0.19 0.00 0.00 0.00 0.00 31.44 30.33 1yjj n GLU 54 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.13 177.13 1yjj h ALA 55 N 0.72 0.66 -0.00 -1.84 0.00 -1.97 -3.34 119.26 113.49 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 0.09 0.00 0.00 0.00 0.00 0.00 0.00 17.79 17.88 1yjj h ALA 55 CO 0.00 0.00 -0.14 1.19 0.00 0.00 0.00 179.25 180.30 1yjj n PHE 56 N -2.25 0.00 -0.12 0.00 3.01 -0.07 -4.59 117.46 113.44 1yjj n PHE 56 Ca 0.03 0.00 -0.13 0.00 1.01 0.00 0.00 57.45 58.36 1yjj n PHE 56 Cb 0.45 0.00 -0.02 0.00 -0.01 0.00 0.00 39.48 39.90 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 0.21 1.28 -0.01 4.37 1.35 -1.67 0.57 112.91 119.01 1yjj h THR 57 Ca 0.00 -1.50 0.00 0.00 -0.55 0.00 0.00 66.41 64.36 1yjj h THR 57 Cb 0.11 1.39 0.00 0.00 -1.73 0.00 0.00 68.15 67.92 1yjj h THR 57 CO 0.00 0.50 -0.02 -0.90 -0.25 0.00 0.00 175.52 174.85 1yjj n ASP 58 N -4.12 0.83 -0.09 5.36 5.75 -1.26 -3.87 116.55 119.15 1yjj n ASP 58 Ca -0.02 -1.19 -0.14 0.00 -0.01 0.00 0.00 54.79 53.43 1yjj n ASP 58 Cb 0.51 -0.00 -0.08 0.00 -1.03 0.00 0.00 41.12 40.52 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 -0.40 0.43 -1.67 0.11 5.02 -1.11 -4.98 118.16 115.56 1yjj n LYS 59 Ca 0.20 0.11 -0.31 0.00 -2.02 0.00 0.00 58.31 56.30 1yjj n LYS 59 Cb 0.26 -1.32 0.05 0.00 -0.02 0.00 0.00 35.03 34.00 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 -2.35 3.88 -0.13 -0.18 0.11 0.18 -4.90 120.40 117.01 1yjj s VAL 60 Ca -0.24 0.61 -0.31 0.00 -2.93 0.00 0.00 61.98 59.11 1yjj s VAL 60 Cb 0.07 -3.44 -0.08 0.00 -1.53 0.00 0.00 36.38 31.39 1yjj s VAL 60 CO 0.39 -0.80 2.08 -0.81 -3.33 0.00 0.00 175.10 172.63 1yjj n PRO 61 N -3.10 2.21 -1.46 1.54 -0.04 -1.26 -4.88 135.00 128.00 1yjj n PRO 61 Ca 0.07 0.73 -0.43 0.00 -0.04 0.00 0.00 63.50 63.83 1yjj n PRO 61 Cb 0.55 -2.98 -0.00 0.00 -0.04 0.00 0.00 33.50 31.02 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 9.26 -1.52 -2.13 0.55 0.00 -1.26 -4.86 120.51 120.55 1yjj n ALA 62 Ca 0.27 0.24 -0.42 0.00 0.00 0.00 0.00 53.44 53.52 1yjj n ALA 62 Cb 0.39 -1.78 -0.03 0.00 0.00 0.00 0.00 19.45 18.02 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 -1.35 3.56 0.99 0.00 0.00 -1.26 -5.00 121.76 118.70 1yjj s ALA 63 Ca 0.62 1.10 -0.14 0.00 0.00 0.00 0.00 51.96 53.54 1yjj s ALA 63 Cb -0.66 -3.52 0.18 0.00 0.00 0.00 0.00 23.12 19.13 1yjj s ALA 63 CO 0.58 -0.58 1.15 0.54 0.00 0.00 0.00 175.76 177.45 1yjj s ASN 64 N 0.88 2.78 0.09 0.00 2.20 -1.26 -4.89 114.94 114.73 1yjj s ASN 64 Ca 0.62 0.84 0.12 0.00 -0.94 0.00 0.00 52.86 53.50 1yjj s ASN 64 Cb -0.36 -1.30 0.53 0.00 -2.00 0.00 0.00 41.25 38.12 1yjj s ASN 64 CO 0.33 -3.00 1.36 -1.84 -2.94 0.00 0.00 177.10 171.01 1yjj n GLU 65 N -4.04 0.05 -0.03 3.55 0.28 -1.26 -2.70 120.64 116.48 1yjj n GLU 65 Ca 0.09 0.43 -0.17 0.00 -0.16 0.00 0.00 57.16 57.35 1yjj n GLU 65 Cb 0.59 -1.63 -0.07 0.00 1.43 0.00 0.00 31.44 31.76 1yjj n GLU 65 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 177.13 176.97 1yjj h ARG 66 N 0.00 0.75 -0.09 3.44 3.08 -1.98 -3.24 114.38 116.35 1yjj h ARG 66 Ca 0.00 -0.59 -0.20 0.00 0.07 0.00 0.00 59.98 59.27 1yjj h ARG 66 Cb 0.14 0.11 -0.00 0.00 0.08 0.00 0.00 29.97 30.30 1yjj h ARG 66 CO 0.00 1.20 -0.76 0.93 -1.07 0.00 0.00 179.97 180.27 1yjj h GLU 67 N 0.47 0.50 -0.98 0.04 3.07 -1.85 -3.05 114.58 112.79 1yjj h GLU 67 Ca -0.04 -0.41 0.23 0.00 -0.50 0.00 0.00 59.36 58.64 1yjj h GLU 67 Cb 1.30 0.09 -0.08 0.00 -0.84 0.00 0.00 28.75 29.23 1yjj h GLU 67 CO 0.14 1.05 0.64 0.82 -1.40 0.00 0.00 179.01 180.26 1yjj h ILE 68 N 0.33 0.61 0.00 3.13 1.08 -1.58 1.56 117.51 122.65 1yjj h ILE 68 Ca -0.04 -0.14 -0.18 0.00 -0.39 0.00 0.00 64.86 64.11 1yjj h ILE 68 Cb 1.35 0.17 -0.02 0.00 -3.07 0.00 0.00 36.82 35.25 1yjj h ILE 68 CO 0.14 0.07 -0.84 1.23 -0.69 0.00 0.00 178.15 178.06 1yjj h GLY 69 N 0.40 0.07 1.45 5.37 0.00 -1.58 -2.59 103.07 106.19 1yjj h GLY 69 Ca 0.53 -0.12 -0.28 0.00 0.00 0.00 0.00 47.33 47.46 1yjj h GLY 69 CO -0.22 0.10 -1.38 -0.33 0.00 0.00 0.00 176.54 174.71 1yjj h MET 70 N 0.03 0.16 -0.29 4.80 2.86 -0.14 -3.24 114.93 119.12 1yjj h MET 70 Ca -0.02 -0.27 -0.02 0.00 -2.06 0.00 0.00 59.70 57.33 1yjj h MET 70 Cb 1.47 0.10 -0.02 0.00 0.06 0.00 0.00 31.60 33.22 1yjj h MET 70 CO 0.12 1.02 0.09 -0.07 1.06 0.00 0.00 176.91 179.13 1yjj h LEU 71 N 0.04 0.36 0.00 1.22 3.38 0.20 0.42 115.31 120.93 1yjj h LEU 71 Ca -0.17 -0.04 0.00 0.00 0.09 0.00 0.00 57.88 57.76 1yjj h LEU 71 Cb 1.95 -0.09 0.00 0.00 0.09 0.00 0.00 40.66 42.61 1yjj h LEU 71 CO 0.15 0.36 0.00 1.21 0.09 0.00 0.00 178.44 180.25 1yjj n GLU 72 N -4.39 0.63 -0.27 1.13 2.13 -0.98 -2.63 120.64 116.26 1yjj n GLU 72 Ca 0.01 0.02 0.07 0.00 0.66 0.00 0.00 57.16 57.91 1yjj n GLU 72 Cb 0.15 -1.50 0.19 0.00 0.27 0.00 0.00 31.44 30.55 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 -1.75 2.96 0.06 0.00 -7.23 -1.08 -4.87 120.40 108.48 1yjj s VAL 74 Ca 0.30 0.31 0.06 0.00 -1.81 0.00 0.00 61.98 60.83 1yjj s VAL 74 Cb 0.20 -3.08 -0.23 0.00 0.56 0.00 0.00 36.38 33.83 1yjj s VAL 74 CO 0.12 -0.41 1.05 0.71 -0.31 0.00 0.00 175.10 176.26 1yjj h THR 75 N -1.11 1.39 -5.53 5.32 1.35 -1.86 -3.47 112.91 109.00 1yjj h THR 75 Ca -0.47 -3.11 -0.29 0.00 -0.55 0.00 0.00 66.41 61.98 1yjj h THR 75 Cb 1.28 2.74 0.02 0.00 -1.73 0.00 0.00 68.15 70.45 1yjj h THR 75 CO 0.60 0.83 -0.04 0.00 -0.25 0.00 0.00 175.52 176.66 1yjj n ALA 76 N -2.47 0.72 -1.99 6.62 0.00 -1.25 -5.00 120.51 117.15 1yjj n ALA 76 Ca -0.08 -1.27 -0.42 0.00 0.00 0.00 0.00 53.44 51.67 1yjj n ALA 76 Cb 0.99 0.34 -0.03 0.00 0.00 0.00 0.00 19.45 20.75 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 -3.61 4.21 0.21 0.00 2.12 -1.26 -4.97 118.70 115.39 1yjj s GLU 77 Ca 0.37 2.25 -0.28 0.00 0.36 0.00 0.00 54.97 57.67 1yjj s GLU 77 Cb -0.03 -3.66 -0.09 0.00 0.26 0.00 0.00 34.13 30.61 1yjj s GLU 77 CO 0.24 -0.73 0.87 -1.17 -0.54 0.00 0.00 175.26 173.93 1yjj s LEU 78 N 2.84 4.62 0.17 2.70 2.96 -1.26 -5.04 118.68 125.66 1yjj s LEU 78 Ca 0.72 1.83 0.04 0.00 -0.22 0.00 0.00 54.13 56.50 1yjj s LEU 78 Cb -0.37 -3.50 -0.04 0.00 0.50 0.00 0.00 46.19 42.78 1yjj s LEU 78 CO 0.31 0.17 0.21 -0.54 -1.32 0.00 0.00 176.35 175.19 1yjj s LYS 79 N -1.19 3.15 0.55 1.98 -0.14 -1.26 -4.97 119.74 117.85 1yjj s LYS 79 Ca 0.39 -0.77 0.24 0.00 -1.36 0.00 0.00 55.97 54.47 1yjj s LYS 79 Cb -0.25 -2.78 1.44 0.00 -1.68 0.00 0.00 37.83 34.57 1yjj s LYS 79 CO 0.29 0.49 2.07 -1.00 -0.76 0.00 0.00 175.35 176.44 1yjj h PRO 80 N 2.16 0.00 -0.47 -1.68 0.13 -2.03 0.49 132.00 130.60 1yjj h PRO 80 Ca -0.48 0.00 -0.09 0.00 -0.87 0.00 0.00 66.00 64.55 1yjj h PRO 80 Cb 1.20 0.00 -0.06 0.00 0.13 0.00 0.00 31.00 32.28 1yjj h PRO 80 CO 0.65 0.00 0.08 0.27 -0.23 0.00 0.00 178.00 178.77 1yjj n ASN 81 N -4.24 4.27 -4.76 1.44 0.23 -1.26 -5.01 115.26 105.93 1yjj n ASN 81 Ca 0.04 -3.18 -0.40 0.00 -0.53 0.00 0.00 54.58 50.51 1yjj n ASN 81 Cb 0.39 -0.64 0.02 0.00 -2.08 0.00 0.00 39.78 37.47 1yjj n ASN 81 CO 0.00 0.00 0.00 -1.20 -0.93 0.00 0.00 177.26 175.13 1yjj n SER 82 N -0.32 3.21 -4.27 0.53 7.64 0.16 -4.32 113.62 116.24 1yjj n SER 82 Ca 0.30 1.10 -0.14 0.00 1.01 0.00 0.00 58.87 61.14 1yjj n SER 82 Cb 1.12 -1.60 -0.10 0.00 -1.01 0.00 0.00 64.21 62.62 1yjj n SER 82 CO 0.00 0.00 0.00 -0.13 -3.01 0.00 0.00 175.04 171.90 1yjj s ARG 83 N -2.50 1.30 -0.19 1.43 1.81 -1.11 -4.97 118.95 114.71 1yjj s ARG 83 Ca 0.63 -1.69 -0.03 0.00 -1.72 0.00 0.00 55.73 52.92 1yjj s ARG 83 Cb -0.45 -0.08 -0.01 0.00 -0.45 0.00 0.00 34.95 33.97 1yjj s ARG 83 CO 0.56 -0.31 -0.07 -0.51 -0.68 0.00 0.00 175.30 174.29 1yjj s LEU 84 N -3.24 2.84 0.00 2.53 1.43 -1.26 -3.03 118.68 117.95 1yjj s LEU 84 Ca 0.36 -0.37 0.02 0.00 -1.03 0.00 0.00 54.13 53.12 1yjj s LEU 84 Cb 0.07 -1.70 0.12 0.00 0.03 0.00 0.00 46.19 44.71 1yjj s LEU 84 CO 0.12 0.04 0.52 0.00 0.23 0.00 0.00 176.35 177.25 1yjj n GLN 87 N -2.66 2.08 -3.63 0.00 0.00 -1.07 -4.80 117.38 107.29 1yjj n GLN 87 Ca -0.26 -1.68 -0.38 0.00 -0.00 0.00 0.00 57.00 54.67 1yjj n GLN 87 Cb 0.95 -1.37 -0.11 0.00 0.00 0.00 0.00 30.24 29.71 1yjj n GLN 87 CO 0.00 0.00 0.00 0.42 0.00 0.00 0.00 177.06 177.48 1yjj s ILE 88 N -1.38 4.83 -0.24 1.69 1.09 -1.22 -4.90 121.20 121.07 1yjj s ILE 88 Ca 0.32 -0.21 -0.13 0.00 -1.10 0.00 0.00 60.65 59.52 1yjj s ILE 88 Cb 0.16 -3.40 -0.04 0.00 -1.06 0.00 0.00 42.46 38.12 1yjj s ILE 88 CO 0.22 0.14 0.29 -0.63 -0.10 0.00 0.00 174.94 174.85 1yjj s ILE 89 N 1.67 5.26 0.55 2.92 -1.09 -1.26 -2.40 121.20 126.84 1yjj s ILE 89 Ca 0.06 0.44 -0.16 0.00 -2.23 0.00 0.00 60.65 58.75 1yjj s ILE 89 Cb -0.17 -3.62 -0.06 0.00 -1.58 0.00 0.00 42.46 37.03 1yjj s ILE 89 CO 0.08 0.27 1.02 -0.32 -1.23 0.00 0.00 174.94 174.75 1yjj s MET 90 N 1.41 3.67 -0.03 2.79 1.75 -0.41 -4.82 119.30 123.66 1yjj s MET 90 Ca 0.13 1.09 -0.21 0.00 -1.25 0.00 0.00 55.69 55.45 1yjj s MET 90 Cb -0.15 -2.09 0.04 0.00 2.84 0.00 0.00 34.83 35.48 1yjj s MET 90 CO 0.07 -0.51 0.45 0.95 -0.65 0.00 0.00 175.02 175.33 1yjj s THR 91 N -2.51 0.04 0.23 10.11 -4.23 -1.26 -2.54 115.64 115.47 1yjj s THR 91 Ca 0.61 -0.30 -0.07 0.00 -1.18 0.00 0.00 61.69 60.76 1yjj s THR 91 Cb -0.13 -0.76 0.18 0.00 1.34 0.00 0.00 72.50 73.13 1yjj s THR 91 CO 0.33 -0.16 1.80 1.55 -0.54 0.00 0.00 174.62 177.60 1yjj h PRO 92 N 3.56 0.68 -0.64 3.99 0.13 -1.94 -1.09 132.00 136.70 1yjj h PRO 92 Ca -0.29 -0.04 0.08 0.00 -0.87 0.00 0.00 66.00 64.88 1yjj h PRO 92 Cb 1.16 -0.15 -0.04 0.00 0.13 0.00 0.00 31.00 32.10 1yjj h PRO 92 CO 0.39 0.45 0.42 1.05 -0.23 0.00 0.00 178.00 180.09 1yjj h GLU 93 N 0.70 0.55 -0.44 0.86 4.11 -2.02 0.18 114.58 118.52 1yjj h GLU 93 Ca 0.35 -0.03 0.00 0.00 0.07 0.00 0.00 59.36 59.74 1yjj h GLU 93 Cb 0.29 -0.12 0.00 0.00 0.50 0.00 0.00 28.75 29.42 1yjj h GLU 93 CO -0.23 0.36 0.00 1.28 0.07 0.00 0.00 179.01 180.49 1yjj n LEU 94 N -4.48 1.85 -4.70 3.06 4.77 -0.43 -4.93 117.00 112.14 1yjj n LEU 94 Ca 0.10 -0.93 -0.43 0.00 -0.03 0.00 0.00 56.01 54.72 1yjj n LEU 94 Cb 0.29 -0.30 -0.01 0.00 -2.33 0.00 0.00 43.42 41.07 1yjj n LEU 94 CO 0.34 0.38 1.01 -0.90 -1.33 0.00 0.00 177.39 176.88 1yjj n ASP 95 N 0.29 3.00 0.00 -1.43 5.75 0.62 -2.88 116.55 121.90 1yjj n ASP 95 Ca 0.10 1.18 0.00 0.00 -0.01 0.00 0.00 54.79 56.06 1yjj n ASP 95 Cb 0.34 -1.49 0.00 0.00 -1.03 0.00 0.00 41.12 38.94 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 1.40 0.74 3.69 6.12 0.00 0.14 -4.73 105.19 112.54 1yjj n GLY 96 Ca 0.07 0.00 -0.44 0.00 0.00 0.00 0.00 46.02 45.65 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 -1.15 0.51 -3.80 -0.61 0.00 -1.05 -4.76 119.36 108.51 1yjj n ILE 97 Ca 0.00 -0.13 -0.36 0.00 0.00 0.00 0.00 62.75 62.26 1yjj n ILE 97 Cb 0.00 -1.66 -0.13 0.00 0.00 0.00 0.00 39.64 37.85 1yjj n ILE 97 CO 0.00 0.00 0.00 -0.69 0.00 0.00 0.00 176.55 175.86 1yjj s VAL 98 N 0.44 3.97 -0.19 9.51 1.01 -1.26 -0.80 120.40 133.09 1yjj s VAL 98 Ca 0.72 -0.31 -0.06 0.00 0.00 0.00 0.00 61.98 62.32 1yjj s VAL 98 Cb -0.61 -2.86 -0.03 0.00 0.00 0.00 0.00 36.38 32.88 1yjj s VAL 98 CO 0.43 0.35 0.03 -0.69 0.00 0.00 0.00 175.10 175.22 1yjj s VAL 99 N 1.56 4.34 -0.25 2.92 1.01 0.80 -0.89 120.40 129.90 1yjj s VAL 99 Ca 0.06 -0.19 -0.09 0.00 0.00 0.00 0.00 61.98 61.76 1yjj s VAL 99 Cb -0.15 -2.96 -0.04 0.00 0.00 0.00 0.00 36.38 33.23 1yjj s VAL 99 CO 0.01 0.44 0.12 -1.81 0.00 0.00 0.00 175.10 173.87 1yjj s ASP 100 N 0.67 5.63 -0.14 3.32 1.01 0.75 0.16 116.67 128.07 1yjj s ASP 100 Ca 0.01 -0.06 -0.04 0.00 0.71 0.00 0.00 52.55 53.17 1yjj s ASP 100 Cb -0.14 -2.02 -0.03 0.00 1.01 0.00 0.00 42.92 41.74 1yjj s ASP 100 CO 0.02 -0.00 -0.00 -0.69 0.21 0.00 0.00 175.17 174.71 1yjj s VAL 101 N 1.45 4.24 0.62 -1.27 1.01 -0.07 0.13 120.40 126.52 1yjj s VAL 101 Ca 0.06 -0.24 -0.10 0.00 0.00 0.00 0.00 61.98 61.70 1yjj s VAL 101 Cb -0.15 -2.85 0.14 0.00 0.00 0.00 0.00 36.38 33.52 1yjj s VAL 101 CO 0.06 0.52 0.85 -0.81 0.00 0.00 0.00 175.10 175.72 1yjj n PRO 102 N 3.09 -0.73 0.17 2.72 -0.04 -1.26 -3.31 135.00 135.64 1yjj n PRO 102 Ca -0.18 -1.40 0.12 0.00 -0.04 0.00 0.00 63.50 62.00 1yjj n PRO 102 Cb 0.53 -0.84 0.18 0.00 -0.04 0.00 0.00 33.50 33.32 1yjj n PRO 102 CO 0.00 0.00 0.00 0.38 -0.04 0.00 0.00 175.50 175.84 1yjj h ASP 103 N -1.06 0.00 -3.36 3.54 2.03 -1.97 -3.42 116.42 112.18 1yjj h ASP 103 Ca -0.27 -0.01 -0.60 0.00 -0.73 0.00 0.00 57.03 55.42 1yjj h ASP 103 Cb 0.78 0.00 -0.37 0.00 -0.83 0.00 0.00 39.33 38.91 1yjj h ASP 103 CO 0.20 0.01 -0.81 -0.13 -1.03 0.00 0.00 179.24 177.48 1yjj s ARG 104 N -3.22 1.89 0.00 4.15 0.52 -1.26 -4.97 118.95 116.06 1yjj s ARG 104 Ca 0.06 -0.71 0.00 0.00 -0.52 0.00 0.00 55.73 54.57 1yjj s ARG 104 Cb 0.07 -2.25 0.00 0.00 0.52 0.00 0.00 34.95 33.29 1yjj s ARG 104 CO 0.68 -0.40 0.64 0.00 0.02 0.00 0.00 175.30 176.24 1yjj n GLN 105 N 4.75 0.25 -0.94 3.54 10.64 -1.26 -3.86 117.38 130.50 1yjj n GLN 105 Ca -0.14 -0.80 0.00 0.00 -1.83 0.00 0.00 57.00 54.23 1yjj n GLN 105 Cb 0.47 -0.99 0.00 0.00 -0.86 0.00 0.00 30.24 28.87 1yjj n GLN 105 CO 0.00 0.00 0.00 1.87 -1.83 0.00 0.00 177.06 177.10