#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1jjx h GLU 2 N 0.00 -0.10 -0.18 7.34 5.08 -2.02 -2.88 114.58 121.82 1jjx h GLU 2 Ca 0.00 0.01 0.05 0.00 -1.00 0.00 0.00 59.36 58.42 1jjx h GLU 2 Cb 0.00 0.02 -0.01 0.00 0.50 0.00 0.00 28.75 29.27 1jjx h GLU 2 CO 0.00 0.46 0.21 0.00 -1.00 0.00 0.00 179.01 178.68 1jjx h ALA 3 N -0.09 1.79 0.00 3.43 0.00 -2.04 -2.65 119.26 119.70 1jjx h ALA 3 Ca -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 54.89 1jjx h ALA 3 Cb 0.60 0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.41 1jjx h ALA 3 CO 0.02 -0.31 -0.23 0.74 0.00 0.00 0.00 179.25 179.47 1jjx h PHE 4 N 0.00 0.00 -1.46 0.00 0.04 -1.97 -3.46 116.94 110.09 1jjx h PHE 4 Ca 0.09 0.00 -0.58 0.00 2.80 0.00 0.00 57.97 60.27 1jjx h PHE 4 Cb 0.51 0.00 -0.09 0.00 2.20 0.00 0.00 35.95 38.56 1jjx h PHE 4 CO 0.00 0.00 1.38 0.00 -0.60 0.00 0.00 178.31 179.09 1jjx s ALA 6 N 5.20 -1.68 -0.12 0.00 0.00 -0.98 -5.02 121.76 119.18 1jjx s ALA 6 Ca 0.43 0.24 -0.30 0.00 0.00 0.00 0.00 51.96 52.34 1jjx s ALA 6 Cb -0.02 0.61 -0.01 0.00 0.00 0.00 0.00 23.12 23.70 1jjx s ALA 6 CO -0.03 -0.99 1.09 0.99 0.00 0.00 0.00 175.76 176.81 1jjx s THR 7 N -3.27 4.57 -0.22 0.00 2.01 -1.22 -2.14 115.64 115.37 1jjx s THR 7 Ca 0.11 1.87 -0.03 0.00 0.31 0.00 0.00 61.69 63.95 1jjx s THR 7 Cb -0.01 -4.20 -0.00 0.00 0.01 0.00 0.00 72.50 68.29 1jjx s THR 7 CO 0.01 -0.04 -0.06 0.26 -0.69 0.00 0.00 174.62 174.10 1jjx s TRP 8 N 2.38 2.94 -0.20 4.92 0.52 -0.73 -0.22 118.94 128.56 1jjx s TRP 8 Ca 0.50 -1.06 -0.10 0.00 0.02 0.00 0.00 56.10 55.46 1jjx s TRP 8 Cb -0.20 -2.08 -0.05 0.00 -1.15 0.00 0.00 33.47 29.99 1jjx s TRP 8 CO 0.17 -0.59 0.14 0.15 0.02 0.00 0.00 176.95 176.83 1jjx s LYS 9 N 1.45 4.19 -0.11 4.98 1.02 0.23 -1.37 119.74 130.12 1jjx s LYS 9 Ca 0.05 -0.21 -0.30 0.00 0.02 0.00 0.00 55.97 55.54 1jjx s LYS 9 Cb -0.14 -3.42 -0.03 0.00 -0.52 0.00 0.00 37.83 33.72 1jjx s LYS 9 CO -0.05 0.29 1.34 -1.17 -0.92 0.00 0.00 175.35 174.85 1jjx s LEU 10 N 0.37 4.24 -0.22 3.17 0.20 -1.26 -1.33 118.68 123.85 1jjx s LEU 10 Ca 0.08 1.86 -0.19 0.00 0.69 0.00 0.00 54.13 56.57 1jjx s LEU 10 Cb -0.11 -3.54 -0.17 0.00 -0.43 0.00 0.00 46.19 41.94 1jjx s LEU 10 CO -0.02 -0.77 0.06 0.35 -0.29 0.00 0.00 176.35 175.69 1jjx n THR 11 N 5.22 1.53 -3.64 3.68 -2.24 0.45 -4.97 114.28 114.31 1jjx n THR 11 Ca 0.14 -0.11 -0.20 0.00 -2.27 0.00 0.00 64.05 61.62 1jjx n THR 11 Cb 0.44 -2.01 -0.16 0.00 -2.10 0.00 0.00 70.33 66.50 1jjx n THR 11 CO 0.00 0.00 0.00 0.21 -0.57 0.00 0.00 175.07 174.71 1jjx s ASN 12 N -6.98 1.23 -0.37 3.42 2.47 -1.21 -4.98 114.94 108.51 1jjx s ASN 12 Ca -0.31 0.03 -0.09 0.00 0.42 0.00 0.00 52.86 52.91 1jjx s ASN 12 Cb 0.08 0.05 0.04 0.00 -1.45 0.00 0.00 41.25 39.97 1jjx s ASN 12 CO 0.56 -0.27 0.17 -0.94 -3.72 0.00 0.00 177.10 172.90 1jjx s SER 13 N 2.23 5.54 -0.13 -4.21 1.04 -1.26 -1.06 113.70 115.85 1jjx s SER 13 Ca 0.04 -1.16 -0.16 0.00 0.48 0.00 0.00 55.95 55.16 1jjx s SER 13 Cb -0.13 -1.95 -0.05 0.00 0.10 0.00 0.00 66.02 63.99 1jjx s SER 13 CO -0.06 -0.39 0.38 -1.10 0.98 0.00 0.00 173.24 173.05 1jjx s GLN 14 N 1.47 4.25 -1.85 4.02 -0.21 0.25 -4.54 119.66 123.03 1jjx s GLN 14 Ca 0.01 0.27 0.00 0.00 0.02 0.00 0.00 55.36 55.66 1jjx s GLN 14 Cb -0.20 -3.41 0.00 0.00 1.00 0.00 0.00 33.01 30.40 1jjx s GLN 14 CO 0.04 0.26 0.00 -1.71 -2.12 0.00 0.00 175.29 171.76 1jjx n ASN 15 N 3.42 -5.52 -0.08 5.90 2.85 -1.26 -1.72 115.26 118.85 1jjx n ASN 15 Ca -0.10 0.19 -0.14 0.00 -0.11 0.00 0.00 54.58 54.43 1jjx n ASN 15 Cb 0.52 -4.64 -0.05 0.00 1.24 0.00 0.00 39.78 36.85 1jjx n ASN 15 CO 0.00 0.00 0.00 0.15 -2.11 0.00 0.00 177.26 175.30 1jjx h PHE 16 N 0.00 0.81 -0.35 1.20 3.57 -1.94 -2.09 116.94 118.14 1jjx h PHE 16 Ca -0.44 -0.26 0.08 0.00 3.53 0.00 0.00 57.97 60.88 1jjx h PHE 16 Cb 1.32 -0.17 -0.08 0.00 2.79 0.00 0.00 35.95 39.81 1jjx h PHE 16 CO 0.54 1.00 -0.28 0.22 -2.23 0.00 0.00 178.31 177.56 1jjx h ASP 17 N 0.39 -0.92 -0.44 0.41 3.58 -1.94 -1.30 116.42 116.20 1jjx h ASP 17 Ca 0.03 0.17 -0.12 0.00 0.42 0.00 0.00 57.03 57.53 1jjx h ASP 17 Cb 0.89 0.44 -0.02 0.00 1.72 0.00 0.00 39.33 42.37 1jjx h ASP 17 CO 0.07 -0.30 -0.18 -0.33 -2.88 0.00 0.00 179.24 175.63 1jjx h GLU 18 N -0.24 0.93 0.05 0.28 3.07 -1.99 -1.52 114.58 115.16 1jjx h GLU 18 Ca 0.17 -0.37 0.03 0.00 -0.50 0.00 0.00 59.36 58.68 1jjx h GLU 18 Cb 0.50 -0.05 -0.05 0.00 -0.84 0.00 0.00 28.75 28.32 1jjx h GLU 18 CO -0.48 1.03 -0.34 -0.92 -1.40 0.00 0.00 179.01 176.90 1jjx h TYR 19 N 0.82 -0.93 -0.38 4.33 3.20 -1.34 -2.18 116.97 120.49 1jjx h TYR 19 Ca 0.12 0.03 0.06 0.00 3.14 0.00 0.00 58.73 62.08 1jjx h TYR 19 Cb 0.73 0.40 -0.06 0.00 1.54 0.00 0.00 36.73 39.35 1jjx h TYR 19 CO 0.05 -0.44 0.03 0.52 -1.64 0.00 0.00 178.16 176.68 1jjx h MET 20 N -0.52 0.14 -0.82 1.82 2.86 -1.17 -0.76 114.93 116.47 1jjx h MET 20 Ca 0.05 -0.01 0.02 0.00 -2.06 0.00 0.00 59.70 57.70 1jjx h MET 20 Cb 0.59 -0.03 -0.05 0.00 0.06 0.00 0.00 31.60 32.17 1jjx h MET 20 CO -0.24 0.09 0.54 -0.22 1.06 0.00 0.00 176.91 178.13 1jjx h LYS 21 N 0.14 1.04 -0.37 1.72 1.63 -1.31 -2.86 116.57 116.56 1jjx h LYS 21 Ca 0.18 -0.06 -0.08 0.00 -0.85 0.00 0.00 60.65 59.84 1jjx h LYS 21 Cb 0.24 -0.23 -0.02 0.00 -0.60 0.00 0.00 32.23 31.62 1jjx h LYS 21 CO -0.28 0.69 -0.10 0.00 -3.45 0.00 0.00 179.45 176.31 1jjx h ALA 22 N 1.32 1.15 0.00 5.00 0.00 -1.26 -3.33 119.26 122.15 1jjx h ALA 22 Ca 0.32 -0.28 -0.06 0.00 0.00 0.00 0.00 54.91 54.89 1jjx h ALA 22 Cb -0.05 -0.16 -0.01 0.00 0.00 0.00 0.00 17.79 17.57 1jjx h ALA 22 CO -0.09 0.54 -0.27 1.25 0.00 0.00 0.00 179.25 180.67 1jjx h LEU 23 N 0.58 0.00 0.00 0.00 5.85 -0.92 -3.48 115.31 117.33 1jjx h LEU 23 Ca 0.11 0.00 0.00 0.00 0.84 0.00 0.00 57.88 58.83 1jjx h LEU 23 Cb 0.51 0.00 0.00 0.00 0.37 0.00 0.00 40.66 41.54 1jjx h LEU 23 CO 0.03 0.27 0.00 0.61 -0.34 0.00 0.00 178.44 179.01 1jjx n GLY 24 N -0.37 0.76 3.75 3.75 0.00 -1.12 -5.09 105.19 106.87 1jjx n GLY 24 Ca -0.01 -0.77 -0.32 0.00 0.00 0.00 0.00 46.02 44.91 1jjx n GLY 24 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 1jjx s VAL 25 N -1.42 4.53 0.84 1.61 -7.23 -1.17 -4.88 120.40 112.69 1jjx s VAL 25 Ca 0.00 -0.51 -0.10 0.00 -1.81 0.00 0.00 61.98 59.56 1jjx s VAL 25 Cb 0.00 -3.07 0.15 0.00 0.56 0.00 0.00 36.38 34.01 1jjx s VAL 25 CO 0.00 0.33 1.16 -0.83 -0.31 0.00 0.00 175.10 175.45 1jjx s GLY 26 N -1.77 1.75 -1.39 2.32 0.00 -1.26 -4.92 107.32 102.05 1jjx s GLY 26 Ca 0.23 -1.28 -0.10 0.00 0.00 0.00 0.00 44.72 43.56 1jjx s GLY 26 CO 0.14 -0.65 2.61 0.33 0.00 0.00 0.00 173.10 175.53 1jjx n PHE 27 N -3.31 2.25 0.20 1.90 7.35 -1.26 -3.31 117.46 121.28 1jjx n PHE 27 Ca 0.13 -2.73 0.00 0.00 -0.76 0.00 0.00 57.45 54.09 1jjx n PHE 27 Cb 0.60 -2.26 0.00 0.00 0.35 0.00 0.00 39.48 38.17 1jjx n PHE 27 CO 0.00 0.00 0.00 0.00 -0.76 0.00 0.00 176.76 176.00 1jjx n ALA 28 N 4.21 0.27 -0.30 3.13 0.00 -1.26 -4.73 120.51 121.83 1jjx n ALA 28 Ca 0.66 0.00 -0.00 0.00 0.00 0.00 0.00 53.44 54.10 1jjx n ALA 28 Cb 0.23 0.00 0.13 0.00 0.00 0.00 0.00 19.45 19.81 1jjx n ALA 28 CO 0.00 0.00 0.00 1.15 0.00 0.00 0.00 177.50 178.65 1jjx h THR 29 N 0.00 1.05 -0.78 0.00 2.02 -1.84 -0.83 112.91 112.53 1jjx h THR 29 Ca 0.00 -0.33 -0.02 0.00 0.77 0.00 0.00 66.41 66.84 1jjx h THR 29 Cb 0.00 0.01 -0.04 0.00 -1.74 0.00 0.00 68.15 66.39 1jjx h THR 29 CO 0.00 0.17 0.43 0.08 0.37 0.00 0.00 175.52 176.57 1jjx h ARG 30 N 0.95 1.09 -0.63 6.66 0.11 -1.91 -1.92 114.38 118.74 1jjx h ARG 30 Ca 0.36 -0.12 -0.03 0.00 0.10 0.00 0.00 59.98 60.28 1jjx h ARG 30 Cb 0.14 -0.22 -0.03 0.00 1.11 0.00 0.00 29.97 30.97 1jjx h ARG 30 CO -0.16 0.80 0.27 1.96 0.10 0.00 0.00 179.97 182.94 1jjx h GLN 31 N 1.09 0.93 -0.09 0.08 1.08 -1.74 0.17 115.11 116.64 1jjx h GLN 31 Ca 0.28 -0.16 0.02 0.00 -1.45 0.00 0.00 58.65 57.34 1jjx h GLN 31 Cb 0.03 -0.16 -0.03 0.00 -0.05 0.00 0.00 27.48 27.27 1jjx h GLN 31 CO -0.04 0.77 -0.26 0.28 -0.95 0.00 0.00 178.83 178.63 1jjx h VAL 32 N 0.88 0.00 -0.63 -0.54 2.07 -1.16 -1.91 116.25 114.97 1jjx h VAL 32 Ca 0.21 0.00 0.10 0.00 0.82 0.00 0.00 66.70 67.84 1jjx h VAL 32 Cb 0.17 0.00 -0.04 0.00 -1.52 0.00 0.00 31.29 29.90 1jjx h VAL 32 CO -0.02 0.00 0.42 1.23 0.02 0.00 0.00 177.57 179.22 1jjx h GLY 33 N -0.26 0.62 0.78 2.17 0.00 -1.27 -2.10 103.07 103.01 1jjx h GLY 33 Ca 0.02 -0.18 -0.05 0.00 0.00 0.00 0.00 47.33 47.12 1jjx h GLY 33 CO -0.22 0.10 -0.07 3.43 0.00 0.00 0.00 176.54 179.79 1jjx h ASN 34 N 0.43 0.37 0.93 0.19 -0.26 -0.66 -3.38 115.58 113.20 1jjx h ASN 34 Ca 0.29 -0.39 -0.22 0.00 -0.56 0.00 0.00 56.30 55.42 1jjx h ASN 34 Cb 0.56 -0.10 -0.02 0.00 -1.06 0.00 0.00 38.32 37.70 1jjx h ASN 34 CO -0.08 0.68 -1.02 -0.37 -1.06 0.00 0.00 177.43 175.57 1jjx h VAL 35 N 0.06 1.67 -3.30 2.81 -1.51 -1.18 -3.49 116.25 111.31 1jjx h VAL 35 Ca 0.04 -3.32 -0.64 0.00 -1.23 0.00 0.00 66.70 61.55 1jjx h VAL 35 Cb 0.53 2.84 -0.19 0.00 -2.13 0.00 0.00 31.29 32.34 1jjx h VAL 35 CO 0.02 0.95 -0.82 0.28 -1.23 0.00 0.00 177.57 176.77 1jjx s THR 36 N -2.74 2.26 -0.39 7.19 -1.32 -0.81 -5.11 115.64 114.72 1jjx s THR 36 Ca 0.00 -1.98 -0.16 0.00 -1.21 0.00 0.00 61.69 58.35 1jjx s THR 36 Cb 0.10 -2.06 0.01 0.00 -1.51 0.00 0.00 72.50 69.04 1jjx s THR 36 CO 0.83 -0.12 0.36 -1.59 -2.21 0.00 0.00 174.62 171.89 1jjx s LYS 37 N -2.60 3.22 -0.07 7.08 0.00 -1.26 -4.71 119.74 121.39 1jjx s LYS 37 Ca 0.19 -0.73 -0.30 0.00 0.00 0.00 0.00 55.97 55.13 1jjx s LYS 37 Cb -0.08 -3.92 -0.03 0.00 0.00 0.00 0.00 37.83 33.80 1jjx s LYS 37 CO 0.09 -0.71 1.25 -1.25 0.00 0.00 0.00 175.35 174.73 1jjx s PRO 38 N 1.95 4.31 -0.29 1.78 0.04 -1.26 -4.74 135.00 136.79 1jjx s PRO 38 Ca 0.10 1.72 -0.14 0.00 0.04 0.00 0.00 61.00 62.71 1jjx s PRO 38 Cb -0.17 -3.61 -0.03 0.00 0.04 0.00 0.00 34.50 30.72 1jjx s PRO 38 CO 0.12 -0.53 0.34 0.99 0.04 0.00 0.00 177.00 177.96 1jjx s THR 39 N 2.55 5.19 -0.42 1.26 2.01 -0.25 -4.32 115.64 121.67 1jjx s THR 39 Ca 0.57 0.37 -0.10 0.00 0.31 0.00 0.00 61.69 62.85 1jjx s THR 39 Cb -0.25 -3.71 0.07 0.00 0.01 0.00 0.00 72.50 68.62 1jjx s THR 39 CO 0.21 0.10 0.26 -0.69 -0.69 0.00 0.00 174.62 173.81 1jjx s VAL 40 N 2.02 4.32 -0.53 3.82 1.01 -0.47 -0.96 120.40 129.60 1jjx s VAL 40 Ca 0.13 -1.32 -0.18 0.00 0.00 0.00 0.00 61.98 60.60 1jjx s VAL 40 Cb -0.16 -3.61 0.08 0.00 0.00 0.00 0.00 36.38 32.68 1jjx s VAL 40 CO 0.11 -0.48 0.62 -0.63 0.00 0.00 0.00 175.10 174.71 1jjx s ILE 41 N 1.45 4.92 -0.43 2.22 1.01 -0.19 -1.77 121.20 128.40 1jjx s ILE 41 Ca 0.03 -0.77 -0.25 0.00 0.00 0.00 0.00 60.65 59.66 1jjx s ILE 41 Cb -0.23 -4.34 0.02 0.00 0.01 0.00 0.00 42.46 37.92 1jjx s ILE 41 CO 0.03 -0.88 0.89 -0.63 0.00 0.00 0.00 174.94 174.35 1jjx s ILE 42 N 2.48 4.54 -0.11 2.92 1.09 -0.91 -0.71 121.20 130.50 1jjx s ILE 42 Ca 0.12 0.82 0.01 0.00 -1.10 0.00 0.00 60.65 60.50 1jjx s ILE 42 Cb -0.22 -4.38 0.02 0.00 -1.06 0.00 0.00 42.46 36.83 1jjx s ILE 42 CO 0.09 -0.71 -0.11 -0.94 -0.10 0.00 0.00 174.94 173.17 1jjx s SER 43 N 2.12 2.24 -0.67 3.58 1.04 -0.22 -2.31 113.70 119.48 1jjx s SER 43 Ca 0.36 -0.36 -0.22 0.00 0.48 0.00 0.00 55.95 56.21 1jjx s SER 43 Cb -0.11 -0.94 0.08 0.00 0.10 0.00 0.00 66.02 65.15 1jjx s SER 43 CO 0.23 -0.06 0.94 -1.10 0.98 0.00 0.00 173.24 174.24 1jjx s GLN 44 N 1.35 3.14 -0.25 4.02 -0.21 -1.26 -0.59 119.66 125.86 1jjx s GLN 44 Ca -0.01 -0.99 -0.07 0.00 0.02 0.00 0.00 55.36 54.31 1jjx s GLN 44 Cb -0.14 -4.30 -0.16 0.00 1.00 0.00 0.00 33.01 29.41 1jjx s GLN 44 CO -0.05 -1.77 -0.18 0.39 -2.12 0.00 0.00 175.29 171.55 1jjx n GLU 45 N 7.40 0.63 0.00 2.91 1.02 -1.17 -5.01 120.64 126.42 1jjx n GLU 45 Ca -0.02 0.24 0.00 0.00 -0.02 0.00 0.00 57.16 57.36 1jjx n GLU 45 Cb 0.45 -1.55 0.00 0.00 -0.02 0.00 0.00 31.44 30.33 1jjx n GLU 45 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 1jjx n GLY 46 N 1.79 -0.72 5.00 0.62 0.00 -1.26 -4.98 105.19 105.64 1jjx n GLY 46 Ca -0.47 0.88 0.00 0.00 0.00 0.00 0.00 46.02 46.44 1jjx n GLY 46 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 1jjx n ASP 47 N 0.00 0.00 -4.37 1.61 2.03 -1.26 -4.93 116.55 109.63 1jjx n ASP 47 Ca 0.00 0.00 -0.19 0.00 0.52 0.00 0.00 54.79 55.12 1jjx n ASP 47 Cb 0.00 0.00 -0.10 0.00 -0.72 0.00 0.00 41.12 40.30 1jjx n ASP 47 CO 0.00 0.00 0.00 -1.59 -1.92 0.00 0.00 177.20 173.69 1jjx s LYS 48 N 0.00 1.41 -0.19 -0.67 -2.85 -1.26 -4.97 119.74 111.21 1jjx s LYS 48 Ca 0.00 -1.66 -0.24 0.00 -1.00 0.00 0.00 55.97 53.07 1jjx s LYS 48 Cb 0.00 -1.10 -0.02 0.00 -2.06 0.00 0.00 37.83 34.66 1jjx s LYS 48 CO 0.00 0.11 0.77 0.08 0.10 0.00 0.00 175.35 176.41 1jjx s VAL 49 N -3.02 4.92 -0.31 1.79 1.01 -0.35 -3.07 120.40 121.37 1jjx s VAL 49 Ca 0.25 1.47 -0.01 0.00 0.00 0.00 0.00 61.98 63.70 1jjx s VAL 49 Cb 0.01 -4.07 0.06 0.00 0.00 0.00 0.00 36.38 32.38 1jjx s VAL 49 CO 0.09 0.03 0.01 -0.69 0.00 0.00 0.00 175.10 174.54 1jjx s VAL 50 N 2.22 2.88 -0.31 2.92 1.01 0.24 -1.64 120.40 127.73 1jjx s VAL 50 Ca 0.34 -1.55 -0.19 0.00 0.00 0.00 0.00 61.98 60.58 1jjx s VAL 50 Cb -0.16 -2.73 -0.01 0.00 0.00 0.00 0.00 36.38 33.48 1jjx s VAL 50 CO 0.11 -0.20 0.56 -0.63 0.00 0.00 0.00 175.10 174.94 1jjx s ILE 51 N 1.20 4.99 -0.53 2.22 1.01 -0.14 -1.05 121.20 128.90 1jjx s ILE 51 Ca -0.03 0.71 -0.17 0.00 0.00 0.00 0.00 60.65 61.16 1jjx s ILE 51 Cb -0.20 -3.94 0.10 0.00 0.01 0.00 0.00 42.46 38.42 1jjx s ILE 51 CO -0.02 -0.10 0.55 -0.13 0.00 0.00 0.00 174.94 175.24 1jjx s ARG 52 N 2.47 3.02 -0.56 2.79 0.52 0.11 -0.81 118.95 126.50 1jjx s ARG 52 Ca 0.22 -1.38 -0.23 0.00 -0.52 0.00 0.00 55.73 53.83 1jjx s ARG 52 Cb -0.15 -4.22 0.05 0.00 0.52 0.00 0.00 34.95 31.15 1jjx s ARG 52 CO 0.12 -1.30 0.87 0.99 0.02 0.00 0.00 175.30 175.99 1jjx s THR 53 N 2.08 4.50 -0.53 0.02 2.01 -1.19 -1.02 115.64 121.52 1jjx s THR 53 Ca 0.08 -0.01 -0.13 0.00 0.31 0.00 0.00 61.69 61.93 1jjx s THR 53 Cb -0.25 -4.50 0.13 0.00 0.01 0.00 0.00 72.50 67.88 1jjx s THR 53 CO 0.06 -1.09 0.45 -0.76 -0.69 0.00 0.00 174.62 172.59 1jjx s LEU 54 N 3.64 6.00 -0.25 4.42 1.43 -0.14 -1.88 118.68 131.90 1jjx s LEU 54 Ca 0.25 -1.89 -0.01 0.00 -1.03 0.00 0.00 54.13 51.45 1jjx s LEU 54 Cb -0.15 -2.12 0.18 0.00 0.03 0.00 0.00 46.19 44.13 1jjx s LEU 54 CO 0.16 -0.77 1.97 -0.24 0.23 0.00 0.00 176.35 177.69 1jjx n SER 55 N 5.03 6.06 0.00 2.29 2.88 -0.41 -1.09 113.62 128.39 1jjx n SER 55 Ca -0.10 -2.92 0.00 0.00 -1.33 0.00 0.00 58.87 54.52 1jjx n SER 55 Cb 0.41 -1.04 0.00 0.00 -0.75 0.00 0.00 64.21 62.82 1jjx n SER 55 CO 0.00 0.00 0.00 0.35 -1.23 0.00 0.00 175.04 174.16 1jjx n THR 56 N 0.51 0.00 -0.07 2.46 -2.24 -1.26 -3.84 114.28 109.84 1jjx n THR 56 Ca 0.24 0.00 -0.22 0.00 -2.27 0.00 0.00 64.05 61.80 1jjx n THR 56 Cb 0.59 0.00 -0.12 0.00 -2.10 0.00 0.00 70.33 68.70 1jjx n THR 56 CO 0.00 0.00 0.00 0.49 -0.57 0.00 0.00 175.07 174.99 1jjx n PHE 57 N 0.00 0.77 -3.56 4.78 3.72 -1.26 -4.93 117.46 116.97 1jjx n PHE 57 Ca 0.00 0.22 -0.39 0.00 -0.05 0.00 0.00 57.45 57.23 1jjx n PHE 57 Cb 0.00 -1.09 -0.11 0.00 -0.94 0.00 0.00 39.48 37.34 1jjx n PHE 57 CO 0.00 0.00 0.00 0.15 -0.05 0.00 0.00 176.76 176.86 1jjx s LYS 58 N -2.49 3.73 -0.50 -1.08 -0.14 -1.25 -5.07 119.74 112.95 1jjx s LYS 58 Ca -0.29 -0.47 -0.16 0.00 -1.36 0.00 0.00 55.97 53.68 1jjx s LYS 58 Cb 0.08 -3.73 0.08 0.00 -1.68 0.00 0.00 37.83 32.58 1jjx s LYS 58 CO 0.65 -0.30 0.48 1.21 -0.76 0.00 0.00 175.35 176.62 1jjx s ASN 59 N 1.74 6.17 -0.98 2.83 2.47 -1.26 -1.29 114.94 124.62 1jjx s ASN 59 Ca 0.07 -1.33 -0.08 0.00 0.42 0.00 0.00 52.86 51.94 1jjx s ASN 59 Cb -0.17 -2.22 0.25 0.00 -1.45 0.00 0.00 41.25 37.67 1jjx s ASN 59 CO 0.11 -0.76 0.94 0.28 -3.72 0.00 0.00 177.10 173.95 1jjx s THR 60 N 1.89 5.43 -0.06 -5.21 -1.32 -0.79 -5.00 115.64 110.58 1jjx s THR 60 Ca 0.06 -3.33 -0.22 0.00 -1.21 0.00 0.00 61.69 56.99 1jjx s THR 60 Cb -0.24 -4.31 -0.04 0.00 -1.51 0.00 0.00 72.50 66.40 1jjx s THR 60 CO 0.07 -1.12 0.64 -1.83 -2.21 0.00 0.00 174.62 170.17 1jjx s GLU 61 N -0.96 4.40 -0.05 7.08 1.03 -1.26 -3.14 118.70 125.79 1jjx s GLU 61 Ca 0.27 0.78 0.02 0.00 0.03 0.00 0.00 54.97 56.06 1jjx s GLU 61 Cb -0.10 -3.42 0.02 0.00 -0.80 0.00 0.00 34.13 29.83 1jjx s GLU 61 CO -0.09 0.15 -0.08 0.96 -1.33 0.00 0.00 175.26 174.87 1jjx s ILE 62 N 0.53 0.83 -0.10 1.83 -4.36 0.01 -5.00 121.20 114.94 1jjx s ILE 62 Ca 0.34 -0.31 0.02 0.00 -0.26 0.00 0.00 60.65 60.45 1jjx s ILE 62 Cb -0.17 -0.79 -0.01 0.00 1.25 0.00 0.00 42.46 42.74 1jjx s ILE 62 CO 0.17 0.28 -0.18 -0.94 0.24 0.00 0.00 174.94 174.51 1jjx s SER 63 N 0.71 3.58 -0.15 4.36 1.04 -1.26 -0.96 113.70 121.01 1jjx s SER 63 Ca -0.12 -0.42 -0.26 0.00 0.48 0.00 0.00 55.95 55.63 1jjx s SER 63 Cb -0.14 -1.37 0.07 0.00 0.10 0.00 0.00 66.02 64.67 1jjx s SER 63 CO 0.02 0.19 0.66 0.72 0.98 0.00 0.00 173.24 175.81 1jjx s PHE 64 N 0.18 -0.68 -0.37 5.02 -0.12 -0.65 -4.97 117.98 116.39 1jjx s PHE 64 Ca -0.11 1.44 0.05 0.00 -0.05 0.00 0.00 56.93 58.27 1jjx s PHE 64 Cb -0.16 0.31 0.52 0.00 -0.63 0.00 0.00 43.02 43.07 1jjx s PHE 64 CO 0.06 -0.47 1.57 1.04 -0.05 0.00 0.00 175.22 177.38 1jjx n GLN 65 N 1.86 2.58 -1.81 1.99 6.02 -1.26 -1.21 117.38 125.55 1jjx n GLN 65 Ca -0.17 -2.21 -0.01 0.00 -0.01 0.00 0.00 57.00 54.61 1jjx n GLN 65 Cb 0.56 -1.92 -0.00 0.00 1.02 0.00 0.00 30.24 29.89 1jjx n GLN 65 CO 0.00 0.00 0.00 1.28 -1.01 0.00 0.00 177.06 177.33 1jjx n LEU 66 N -0.29 -4.54 0.00 1.08 4.77 -1.26 -4.67 117.00 112.08 1jjx n LEU 66 Ca 0.35 1.54 0.00 0.00 -0.03 0.00 0.00 56.01 57.87 1jjx n LEU 66 Cb 1.21 -2.26 0.00 0.00 -2.33 0.00 0.00 43.42 40.04 1jjx n LEU 66 CO 0.37 -1.74 0.00 0.61 -1.33 0.00 0.00 177.39 175.30 1jjx n GLY 67 N 1.01 2.52 3.68 -0.72 0.00 0.10 -5.00 105.19 106.78 1jjx n GLY 67 Ca -0.04 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.55 1jjx n GLY 67 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 1jjx s GLU 68 N -0.17 4.30 -0.13 1.61 2.12 -1.26 -4.81 118.70 120.35 1jjx s GLU 68 Ca 0.00 1.77 -0.29 0.00 0.36 0.00 0.00 54.97 56.81 1jjx s GLU 68 Cb 0.00 -3.63 -0.02 0.00 0.26 0.00 0.00 34.13 30.75 1jjx s GLU 68 CO 0.00 -0.56 1.21 -2.00 -0.54 0.00 0.00 175.26 173.37 1jjx s GLU 69 N 2.62 4.29 0.16 4.30 2.12 -1.26 -4.21 118.70 126.72 1jjx s GLU 69 Ca 0.59 1.62 0.09 0.00 0.36 0.00 0.00 54.97 57.62 1jjx s GLU 69 Cb -0.26 -3.67 -0.04 0.00 0.26 0.00 0.00 34.13 30.42 1jjx s GLU 69 CO 0.22 -0.59 -0.19 -0.59 -0.54 0.00 0.00 175.26 173.57 1jjx s PHE 70 N 2.96 1.84 0.04 5.30 -0.12 -0.71 -4.91 117.98 122.38 1jjx s PHE 70 Ca 0.54 -0.46 -0.21 0.00 -0.05 0.00 0.00 56.93 56.75 1jjx s PHE 70 Cb -0.22 -0.93 -0.06 0.00 -0.63 0.00 0.00 43.02 41.18 1jjx s PHE 70 CO 0.16 0.32 0.62 -0.51 -0.05 0.00 0.00 175.22 175.77 1jjx s ASP 71 N -2.58 7.06 -0.21 1.98 -0.00 -1.26 -0.54 116.67 121.12 1jjx s ASP 71 Ca 0.15 1.26 -0.03 0.00 -0.00 0.00 0.00 52.55 53.93 1jjx s ASP 71 Cb -0.06 -2.39 0.06 0.00 -0.00 0.00 0.00 42.92 40.54 1jjx s ASP 71 CO 0.06 0.15 0.04 -0.70 -0.00 0.00 0.00 175.17 174.73 1jjx s GLU 72 N -0.50 0.65 -0.67 8.23 2.12 -0.68 -4.94 118.70 122.91 1jjx s GLU 72 Ca 0.32 -0.49 -0.27 0.00 0.36 0.00 0.00 54.97 54.88 1jjx s GLU 72 Cb -0.19 -2.08 0.03 0.00 0.26 0.00 0.00 34.13 32.15 1jjx s GLU 72 CO 0.19 -0.69 1.27 0.99 -0.54 0.00 0.00 175.26 176.49 1jjx s THR 73 N 1.84 3.81 0.79 -1.70 2.01 -1.26 -0.83 115.64 120.30 1jjx s THR 73 Ca 0.00 0.59 -0.10 0.00 0.31 0.00 0.00 61.69 62.49 1jjx s THR 73 Cb -0.17 -4.80 0.09 0.00 0.01 0.00 0.00 72.50 67.63 1jjx s THR 73 CO -0.10 -1.62 1.14 0.42 -0.69 0.00 0.00 174.62 173.76 1jjx s THR 74 N 5.58 2.09 -0.30 -0.82 -4.23 -0.73 -4.89 115.64 112.34 1jjx s THR 74 Ca 0.40 -0.10 0.13 0.00 -1.18 0.00 0.00 61.69 60.93 1jjx s THR 74 Cb -0.08 -2.99 0.13 0.00 1.34 0.00 0.00 72.50 70.90 1jjx s THR 74 CO 0.19 0.00 1.35 0.00 -0.54 0.00 0.00 174.62 175.62 1jjx n ALA 75 N -3.22 0.85 0.51 3.99 0.00 -1.26 -1.27 120.51 120.11 1jjx n ALA 75 Ca 0.09 0.12 0.13 0.00 0.00 0.00 0.00 53.44 53.78 1jjx n ALA 75 Cb 0.61 -1.02 0.29 0.00 0.00 0.00 0.00 19.45 19.32 1jjx n ALA 75 CO 0.00 0.00 0.00 -0.44 0.00 0.00 0.00 177.50 177.06 1jjx h ASP 76 N 0.00 0.00 -3.71 0.00 5.19 -1.94 -3.43 116.42 112.53 1jjx h ASP 76 Ca 0.00 -0.05 0.00 0.00 -0.62 0.00 0.00 57.03 56.36 1jjx h ASP 76 Cb 0.23 0.00 0.00 0.00 0.18 0.00 0.00 39.33 39.74 1jjx h ASP 76 CO 0.00 0.02 -0.03 0.47 -3.12 0.00 0.00 179.24 176.58 1jjx n ASP 77 N -2.41 -3.77 -3.66 6.45 8.00 -0.39 -4.83 116.55 115.94 1jjx n ASP 77 Ca 0.04 0.02 -0.08 0.00 0.71 0.00 0.00 54.79 55.49 1jjx n ASP 77 Cb 0.46 -2.31 -0.08 0.00 -0.02 0.00 0.00 41.12 39.16 1jjx n ASP 77 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 1jjx s ARG 78 N -2.67 0.59 -0.35 -1.24 1.70 -1.26 -4.96 118.95 110.76 1jjx s ARG 78 Ca 0.02 1.09 -0.25 0.00 -0.47 0.00 0.00 55.73 56.12 1jjx s ARG 78 Cb -0.00 0.13 0.01 0.00 -0.57 0.00 0.00 34.95 34.52 1jjx s ARG 78 CO 0.23 -0.16 0.88 0.54 -1.08 0.00 0.00 175.30 175.71 1jjx s ASN 79 N 1.67 6.68 -0.23 -2.89 2.20 -1.26 -1.78 114.94 119.32 1jjx s ASN 79 Ca -0.09 0.61 -0.05 0.00 -0.94 0.00 0.00 52.86 52.39 1jjx s ASN 79 Cb -0.07 -2.44 -0.01 0.00 -2.00 0.00 0.00 41.25 36.73 1jjx s ASN 79 CO -0.17 -0.77 -0.01 0.00 -2.94 0.00 0.00 177.10 173.20 1jjx s LYS 81 N 1.51 3.14 -0.20 0.00 -0.14 -0.08 -1.68 119.74 122.28 1jjx s LYS 81 Ca 0.06 0.92 -0.00 0.00 -1.36 0.00 0.00 55.97 55.59 1jjx s LYS 81 Cb -0.15 -4.22 0.02 0.00 -1.68 0.00 0.00 37.83 31.80 1jjx s LYS 81 CO -0.02 -2.11 -0.15 -1.12 -0.76 0.00 0.00 175.35 171.19 1jjx s SER 82 N 6.13 3.54 -0.21 2.83 0.01 0.29 -1.41 113.70 124.88 1jjx s SER 82 Ca 0.68 -0.65 -0.00 0.00 1.31 0.00 0.00 55.95 57.29 1jjx s SER 82 Cb -0.16 -1.55 0.02 0.00 0.21 0.00 0.00 66.02 64.54 1jjx s SER 82 CO 0.28 -0.02 -0.13 -0.69 0.41 0.00 0.00 173.24 173.09 1jjx s VAL 83 N 1.32 2.53 -0.42 3.43 1.01 -0.46 -1.73 120.40 126.08 1jjx s VAL 83 Ca 0.04 -0.95 -0.14 0.00 0.00 0.00 0.00 61.98 60.94 1jjx s VAL 83 Cb -0.14 -2.18 0.04 0.00 0.00 0.00 0.00 36.38 34.10 1jjx s VAL 83 CO -0.10 0.37 0.30 -0.69 0.00 0.00 0.00 175.10 174.98 1jjx s VAL 84 N 1.32 4.98 -0.20 2.92 1.01 -1.26 -0.84 120.40 128.34 1jjx s VAL 84 Ca 0.03 -0.90 -0.06 0.00 0.00 0.00 0.00 61.98 61.05 1jjx s VAL 84 Cb -0.15 -3.86 -0.03 0.00 0.00 0.00 0.00 36.38 32.34 1jjx s VAL 84 CO -0.08 -0.39 0.02 -0.94 0.00 0.00 0.00 175.10 173.72 1jjx s SER 85 N 1.94 5.11 -0.64 3.32 1.04 -0.52 -0.72 113.70 123.24 1jjx s SER 85 Ca 0.04 -0.11 -0.26 0.00 0.48 0.00 0.00 55.95 56.10 1jjx s SER 85 Cb -0.21 -1.88 0.04 0.00 0.10 0.00 0.00 66.02 64.08 1jjx s SER 85 CO 0.07 0.10 1.11 -0.22 0.98 0.00 0.00 173.24 175.28 1jjx s LEU 86 N 0.81 3.72 -1.20 2.42 0.20 -1.26 -1.43 118.68 121.95 1jjx s LEU 86 Ca 0.02 -0.42 -0.11 0.00 0.69 0.00 0.00 54.13 54.31 1jjx s LEU 86 Cb -0.14 -2.73 0.20 0.00 -0.43 0.00 0.00 46.19 43.09 1jjx s LEU 86 CO 0.02 -1.52 1.50 -0.67 -0.29 0.00 0.00 176.35 175.39 1jjx n ASP 87 N 8.33 5.37 0.00 3.68 2.03 -0.10 -4.87 116.55 130.99 1jjx n ASP 87 Ca 0.02 -3.07 0.00 0.00 0.52 0.00 0.00 54.79 52.27 1jjx n ASP 87 Cb 0.48 -1.48 0.00 0.00 -0.72 0.00 0.00 41.12 39.40 1jjx n ASP 87 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 1jjx n GLY 88 N 3.22 2.30 2.36 0.27 0.00 -1.26 -3.18 105.19 108.90 1jjx n GLY 88 Ca 0.34 -0.03 -0.17 0.00 0.00 0.00 0.00 46.02 46.15 1jjx n GLY 88 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 1jjx n ASP 89 N 4.44 -0.50 -3.42 1.61 8.00 -1.26 -5.10 116.55 120.32 1jjx n ASP 89 Ca 0.00 -3.03 -0.15 0.00 0.71 0.00 0.00 54.79 52.32 1jjx n ASP 89 Cb 0.00 0.13 -0.10 0.00 -0.02 0.00 0.00 41.12 41.13 1jjx n ASP 89 CO 0.00 0.00 0.00 -0.75 -0.39 0.00 0.00 177.20 176.06 1jjx s LYS 90 N -1.04 0.28 -0.65 -1.24 2.20 -1.19 -4.44 119.74 113.66 1jjx s LYS 90 Ca 0.34 0.18 -0.22 0.00 -0.36 0.00 0.00 55.97 55.91 1jjx s LYS 90 Cb 0.25 -0.83 0.07 0.00 -1.51 0.00 0.00 37.83 35.81 1jjx s LYS 90 CO -0.12 -0.78 0.93 -0.51 -0.36 0.00 0.00 175.35 174.51 1jjx s LEU 91 N 2.40 4.53 -0.43 5.43 1.43 -0.23 -0.92 118.68 130.87 1jjx s LEU 91 Ca 0.09 -1.05 -0.10 0.00 -1.03 0.00 0.00 54.13 52.05 1jjx s LEU 91 Cb -0.15 -2.41 0.09 0.00 0.03 0.00 0.00 46.19 43.75 1jjx s LEU 91 CO -0.20 -1.39 0.28 -0.69 0.23 0.00 0.00 176.35 174.58 1jjx s VAL 92 N 3.86 4.30 -0.62 -1.59 1.01 -0.51 -1.65 120.40 125.20 1jjx s VAL 92 Ca 0.21 -1.44 -0.23 0.00 0.00 0.00 0.00 61.98 60.51 1jjx s VAL 92 Cb -0.18 -3.66 0.06 0.00 0.00 0.00 0.00 36.38 32.60 1jjx s VAL 92 CO 0.10 -0.56 0.96 -2.28 0.00 0.00 0.00 175.10 173.31 1jjx s HIS 93 N 1.43 2.71 -0.56 5.22 5.04 -0.99 -1.44 115.29 126.70 1jjx s HIS 93 Ca 0.04 -0.36 -0.21 0.00 -1.54 0.00 0.00 55.06 52.99 1jjx s HIS 93 Cb -0.24 -4.20 0.06 0.00 0.04 0.00 0.00 32.58 28.24 1jjx s HIS 93 CO 0.02 -1.55 0.78 0.42 -2.34 0.00 0.00 174.74 172.07 1jjx s ILE 94 N 4.04 4.64 -0.14 0.89 1.01 -0.02 -1.62 121.20 130.01 1jjx s ILE 94 Ca 0.25 -0.36 -0.20 0.00 0.00 0.00 0.00 60.65 60.34 1jjx s ILE 94 Cb -0.15 -4.46 -0.03 0.00 0.01 0.00 0.00 42.46 37.82 1jjx s ILE 94 CO 0.13 -1.06 0.57 -1.10 0.00 0.00 0.00 174.94 173.48 1jjx s GLN 95 N 3.23 4.30 -0.17 2.79 -0.21 -0.07 -1.35 119.66 128.18 1jjx s GLN 95 Ca 0.20 0.57 0.01 0.00 0.02 0.00 0.00 55.36 56.16 1jjx s GLN 95 Cb -0.18 -3.49 0.02 0.00 1.00 0.00 0.00 33.01 30.36 1jjx s GLN 95 CO 0.12 -0.01 -0.19 0.15 -2.12 0.00 0.00 175.29 173.25 1jjx s LYS 96 N 1.15 2.81 -0.10 2.91 1.02 -0.50 -2.16 119.74 124.87 1jjx s LYS 96 Ca 0.29 -0.76 -0.04 0.00 0.02 0.00 0.00 55.97 55.47 1jjx s LYS 96 Cb -0.16 -2.44 0.05 0.00 -0.52 0.00 0.00 37.83 34.76 1jjx s LYS 96 CO 0.12 -0.20 0.21 1.67 -0.92 0.00 0.00 175.35 176.23 1jjx s TRP 97 N 1.30 -0.29 -1.39 3.18 -2.14 -0.47 -0.90 118.94 118.24 1jjx s TRP 97 Ca 0.04 0.73 -0.02 0.00 2.66 0.00 0.00 56.10 59.50 1jjx s TRP 97 Cb -0.13 -0.04 0.01 0.00 -3.10 0.00 0.00 33.47 30.21 1jjx s TRP 97 CO -0.12 -0.24 0.20 -0.25 -2.66 0.00 0.00 176.95 173.88 1jjx n ASP 98 N 4.57 -4.86 0.00 -2.66 8.00 -1.26 -0.81 116.55 119.53 1jjx n ASP 98 Ca -0.20 -0.05 0.00 0.00 0.71 0.00 0.00 54.79 55.25 1jjx n ASP 98 Cb 0.52 -4.04 0.00 0.00 -0.02 0.00 0.00 41.12 37.58 1jjx n ASP 98 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 1jjx n GLY 99 N -1.07 3.01 3.80 0.44 0.00 -1.26 -5.06 105.19 105.05 1jjx n GLY 99 Ca -0.15 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.49 1jjx n GLY 99 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1jjx s LYS 100 N -0.13 4.37 -0.06 1.61 1.02 0.01 -5.09 119.74 121.47 1jjx s LYS 100 Ca 0.00 0.95 -0.00 0.00 0.02 0.00 0.00 55.97 56.94 1jjx s LYS 100 Cb 0.00 -3.14 0.02 0.00 -0.52 0.00 0.00 37.83 34.19 1jjx s LYS 100 CO 0.00 0.54 -0.02 -2.00 -0.92 0.00 0.00 175.35 172.94 1jjx s GLU 101 N -1.39 0.73 0.04 1.68 -6.30 -1.26 -1.37 118.70 110.83 1jjx s GLU 101 Ca 0.36 -0.01 0.08 0.00 -2.50 0.00 0.00 54.97 52.90 1jjx s GLU 101 Cb -0.20 -0.90 -0.03 0.00 0.00 0.00 0.00 34.13 33.00 1jjx s GLU 101 CO 0.23 -0.19 -0.23 -0.08 0.02 0.00 0.00 175.26 175.01 1jjx s THR 102 N 1.40 1.88 -0.09 -1.70 -1.32 -0.92 -4.17 115.64 110.72 1jjx s THR 102 Ca -0.04 -1.27 0.02 0.00 -1.21 0.00 0.00 61.69 59.20 1jjx s THR 102 Cb -0.13 -1.62 0.01 0.00 -1.51 0.00 0.00 72.50 69.25 1jjx s THR 102 CO -0.03 0.30 -0.17 0.54 -2.21 0.00 0.00 174.62 173.05 1jjx s ASN 103 N -1.16 2.41 -0.54 8.08 2.20 -0.95 -0.89 114.94 124.09 1jjx s ASN 103 Ca 0.09 -0.42 -0.17 0.00 -0.94 0.00 0.00 52.86 51.42 1jjx s ASN 103 Cb -0.09 -1.10 0.11 0.00 -2.00 0.00 0.00 41.25 38.17 1jjx s ASN 103 CO 0.02 0.06 0.54 -0.36 -2.94 0.00 0.00 177.10 174.42 1jjx s PHE 104 N 0.72 3.17 -0.71 1.54 0.40 -0.64 -1.94 117.98 120.52 1jjx s PHE 104 Ca -0.12 -1.10 -0.19 0.00 -0.60 0.00 0.00 56.93 54.92 1jjx s PHE 104 Cb -0.16 -3.73 0.11 0.00 0.51 0.00 0.00 43.02 39.75 1jjx s PHE 104 CO 0.03 -1.05 0.88 0.08 0.70 0.00 0.00 175.22 175.85 1jjx s VAL 105 N 1.95 4.76 -0.51 -0.44 1.01 -0.02 -2.35 120.40 124.78 1jjx s VAL 105 Ca 0.06 -1.14 -0.25 0.00 0.00 0.00 0.00 61.98 60.65 1jjx s VAL 105 Cb -0.27 -4.61 0.03 0.00 0.00 0.00 0.00 36.38 31.54 1jjx s VAL 105 CO 0.05 -1.29 0.96 -0.13 0.00 0.00 0.00 175.10 174.70 1jjx s ARG 106 N 2.76 3.44 -0.07 2.72 0.52 -0.66 -1.24 118.95 126.41 1jjx s ARG 106 Ca 0.20 -0.02 0.03 0.00 -0.52 0.00 0.00 55.73 55.42 1jjx s ARG 106 Cb -0.16 -3.99 0.01 0.00 0.52 0.00 0.00 34.95 31.32 1jjx s ARG 106 CO 0.02 -1.39 -0.15 -1.83 0.02 0.00 0.00 175.30 171.97 1jjx s GLU 107 N 3.98 1.98 -0.23 3.54 -1.05 -1.13 -1.07 118.70 124.73 1jjx s GLU 107 Ca 0.35 -0.51 -0.28 0.00 -0.15 0.00 0.00 54.97 54.38 1jjx s GLU 107 Cb -0.11 -1.60 0.00 0.00 -0.44 0.00 0.00 34.13 31.98 1jjx s GLU 107 CO 0.23 0.05 0.98 0.42 0.95 0.00 0.00 175.26 177.89 1jjx s ILE 108 N 0.63 4.73 -0.58 1.83 -1.09 -1.26 -0.74 121.20 124.72 1jjx s ILE 108 Ca -0.15 1.90 0.01 0.00 -2.23 0.00 0.00 60.65 60.18 1jjx s ILE 108 Cb -0.16 -4.25 0.15 0.00 -1.58 0.00 0.00 42.46 36.61 1jjx s ILE 108 CO 0.04 -0.14 0.36 -0.75 -1.23 0.00 0.00 174.94 173.22 1jjx s LYS 109 N 3.05 2.27 -0.88 2.79 2.47 0.55 -4.88 119.74 125.11 1jjx s LYS 109 Ca 0.41 -2.64 -0.06 0.00 -1.56 0.00 0.00 55.97 52.13 1jjx s LYS 109 Cb -0.15 -3.51 -0.00 0.00 -1.46 0.00 0.00 37.83 32.71 1jjx s LYS 109 CO 0.07 -1.15 0.70 -3.47 0.16 0.00 0.00 175.35 171.66 1jjx n ASP 110 N 3.18 -6.19 0.00 1.43 2.03 -1.26 -3.33 116.55 112.41 1jjx n ASP 110 Ca 0.07 -0.62 0.00 0.00 0.52 0.00 0.00 54.79 54.76 1jjx n ASP 110 Cb 0.34 -3.65 0.00 0.00 -0.72 0.00 0.00 41.12 37.10 1jjx n ASP 110 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 1jjx n GLY 111 N -1.69 2.18 3.81 0.27 0.00 -1.26 -5.03 105.19 103.47 1jjx n GLY 111 Ca -0.13 -0.38 -0.36 0.00 0.00 0.00 0.00 46.02 45.14 1jjx n GLY 111 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1jjx s LYS 112 N 0.00 4.24 -0.27 1.61 1.02 -1.21 -4.68 119.74 120.44 1jjx s LYS 112 Ca 0.00 0.84 -0.22 0.00 0.02 0.00 0.00 55.97 56.61 1jjx s LYS 112 Cb 0.00 -2.94 -0.01 0.00 -0.52 0.00 0.00 37.83 34.36 1jjx s LYS 112 CO 0.00 0.43 0.70 1.41 -0.92 0.00 0.00 175.35 176.97 1jjx s MET 113 N -1.86 4.04 -0.64 1.68 -2.45 -0.52 -0.33 119.30 119.22 1jjx s MET 113 Ca 0.41 0.57 -0.22 0.00 -1.25 0.00 0.00 55.69 55.20 1jjx s MET 113 Cb -0.17 -3.68 0.07 0.00 1.25 0.00 0.00 34.83 32.30 1jjx s MET 113 CO 0.21 -0.52 0.92 0.08 1.05 0.00 0.00 175.02 176.75 1jjx s VAL 114 N 2.68 4.41 -0.58 10.11 1.01 0.08 -0.85 120.40 137.26 1jjx s VAL 114 Ca 0.29 -0.42 -0.19 0.00 0.00 0.00 0.00 61.98 61.66 1jjx s VAL 114 Cb -0.15 -4.64 0.10 0.00 0.00 0.00 0.00 36.38 31.69 1jjx s VAL 114 CO 0.10 -1.37 0.69 -0.32 0.00 0.00 0.00 175.10 174.19 1jjx s MET 115 N 3.83 3.05 -0.57 2.72 0.00 0.10 -2.82 119.30 125.61 1jjx s MET 115 Ca 0.21 -1.31 -0.17 0.00 0.00 0.00 0.00 55.69 54.42 1jjx s MET 115 Cb -0.18 -4.26 0.12 0.00 0.00 0.00 0.00 34.83 30.52 1jjx s MET 115 CO 0.10 -1.51 0.58 0.99 0.00 0.00 0.00 175.02 175.18 1jjx s THR 116 N 2.64 5.07 -0.54 10.11 2.01 -0.38 -1.01 115.64 133.54 1jjx s THR 116 Ca 0.11 -1.33 -0.22 0.00 0.31 0.00 0.00 61.69 60.56 1jjx s THR 116 Cb -0.24 -4.40 0.05 0.00 0.01 0.00 0.00 72.50 67.92 1jjx s THR 116 CO 0.06 -0.97 0.80 -0.76 -0.69 0.00 0.00 174.62 173.07 1jjx s LEU 117 N 1.98 4.52 -0.28 4.42 1.02 0.57 -0.84 118.68 130.06 1jjx s LEU 117 Ca 0.06 -0.65 -0.07 0.00 0.02 0.00 0.00 54.13 53.50 1jjx s LEU 117 Cb -0.27 -2.63 0.00 0.00 0.02 0.00 0.00 46.19 43.31 1jjx s LEU 117 CO 0.04 -1.09 0.07 0.28 0.02 0.00 0.00 176.35 175.66 1jjx s THR 118 N 3.37 3.97 -1.15 5.49 -1.32 -0.82 -1.17 115.64 124.01 1jjx s THR 118 Ca 0.23 -0.58 -0.10 0.00 -1.21 0.00 0.00 61.69 60.03 1jjx s THR 118 Cb -0.16 -2.99 0.25 0.00 -1.51 0.00 0.00 72.50 68.10 1jjx s THR 118 CO 0.15 0.16 1.22 0.33 -2.21 0.00 0.00 174.62 174.27 1jjx n PHE 119 N 4.87 5.14 0.00 9.09 7.35 -0.33 -2.23 117.46 141.35 1jjx n PHE 119 Ca -0.15 -3.74 0.00 0.00 -0.76 0.00 0.00 57.45 52.80 1jjx n PHE 119 Cb 0.49 -1.83 0.00 0.00 0.35 0.00 0.00 39.48 38.49 1jjx n PHE 119 CO 0.00 0.00 0.00 0.41 -0.76 0.00 0.00 176.76 176.41 1jjx n GLY 120 N 3.03 0.56 0.11 7.13 0.00 -1.26 -1.78 105.19 112.97 1jjx n GLY 120 Ca 0.28 0.54 0.12 0.00 0.00 0.00 0.00 46.02 46.96 1jjx n GLY 120 CO 0.00 0.00 0.00 -1.80 0.00 0.00 0.00 173.32 171.52 1jjx h ASP 121 N 0.00 0.00 -2.93 1.61 -0.00 -1.98 -3.45 116.42 109.67 1jjx h ASP 121 Ca 0.00 -0.09 -0.67 0.00 -0.00 0.00 0.00 57.03 56.27 1jjx h ASP 121 Cb 0.00 0.00 -0.17 0.00 -0.00 0.00 0.00 39.33 39.16 1jjx h ASP 121 CO 0.00 0.05 0.27 -0.69 -0.00 0.00 0.00 179.24 178.86 1jjx s VAL 122 N -3.23 4.65 -0.32 2.25 1.01 -0.74 -5.03 120.40 119.00 1jjx s VAL 122 Ca 0.05 -0.60 -0.10 0.00 0.00 0.00 0.00 61.98 61.33 1jjx s VAL 122 Cb 0.11 -4.51 -0.01 0.00 0.00 0.00 0.00 36.38 31.97 1jjx s VAL 122 CO 0.72 -1.16 0.16 -0.69 0.00 0.00 0.00 175.10 174.13 1jjx s VAL 123 N 3.19 4.64 -0.12 2.92 1.01 -1.26 -1.18 120.40 129.59 1jjx s VAL 123 Ca 0.17 -0.44 0.01 0.00 0.00 0.00 0.00 61.98 61.72 1jjx s VAL 123 Cb -0.20 -3.38 -0.01 0.00 0.00 0.00 0.00 36.38 32.79 1jjx s VAL 123 CO 0.10 0.04 -0.17 0.00 0.00 0.00 0.00 175.10 175.06 1jjx s ALA 124 N 1.62 2.43 -0.21 5.51 0.00 -0.31 -4.78 121.76 126.01 1jjx s ALA 124 Ca 0.04 -0.95 -0.01 0.00 0.00 0.00 0.00 51.96 51.04 1jjx s ALA 124 Cb -0.17 -1.07 0.01 0.00 0.00 0.00 0.00 23.12 21.89 1jjx s ALA 124 CO 0.07 0.21 -0.10 0.08 0.00 0.00 0.00 175.76 176.01 1jjx s VAL 125 N 0.43 2.75 -0.18 0.00 1.01 -0.70 -0.32 120.40 123.40 1jjx s VAL 125 Ca -0.13 -0.81 -0.03 0.00 0.00 0.00 0.00 61.98 61.01 1jjx s VAL 125 Cb -0.17 -2.27 -0.02 0.00 0.00 0.00 0.00 36.38 33.93 1jjx s VAL 125 CO 0.06 0.40 -0.06 -0.13 0.00 0.00 0.00 175.10 175.37 1jjx s ARG 126 N 1.36 3.49 -0.43 2.72 0.52 -0.18 -0.59 118.95 125.84 1jjx s ARG 126 Ca 0.04 -0.60 -0.18 0.00 -0.52 0.00 0.00 55.73 54.47 1jjx s ARG 126 Cb -0.15 -2.90 0.03 0.00 0.52 0.00 0.00 34.95 32.45 1jjx s ARG 126 CO -0.07 0.04 0.48 -1.01 0.02 0.00 0.00 175.30 174.77 1jjx s HIS 127 N 0.86 3.15 -0.16 -0.53 3.76 -0.23 -0.72 115.29 121.42 1jjx s HIS 127 Ca -0.01 -0.36 -0.03 0.00 -0.15 0.00 0.00 55.06 54.50 1jjx s HIS 127 Cb -0.15 -3.03 -0.03 0.00 1.11 0.00 0.00 32.58 30.49 1jjx s HIS 127 CO 0.01 -0.76 -0.04 0.71 -0.85 0.00 0.00 174.74 173.81 1jjx s TYR 128 N 2.27 3.00 0.13 1.40 2.02 -0.03 -0.41 117.35 125.73 1jjx s TYR 128 Ca 0.14 -0.37 -0.02 0.00 -0.37 0.00 0.00 57.07 56.44 1jjx s TYR 128 Cb -0.17 -1.96 -0.05 0.00 -0.40 0.00 0.00 41.96 39.38 1jjx s TYR 128 CO 0.14 -0.09 0.33 -1.21 -1.57 0.00 0.00 175.55 173.15 1jjx s GLU 129 N 0.45 3.54 0.16 -0.62 0.41 -0.44 -1.44 118.70 120.76 1jjx s GLU 129 Ca -0.04 -0.25 -0.30 0.00 -0.41 0.00 0.00 54.97 53.97 1jjx s GLU 129 Cb -0.14 -2.91 -0.07 0.00 -1.78 0.00 0.00 34.13 29.23 1jjx s GLU 129 CO 0.03 0.50 1.14 0.15 -0.49 0.00 0.00 175.26 176.58 1jjx s LYS 130 N -2.75 4.54 0.00 1.61 1.02 -1.26 -0.60 119.74 122.30 1jjx s LYS 130 Ca 0.39 1.75 0.08 0.00 0.02 0.00 0.00 55.97 58.21 1jjx s LYS 130 Cb -0.12 -3.29 0.07 0.00 -0.52 0.00 0.00 37.83 33.97 1jjx s LYS 130 CO 0.27 -0.02 0.77 0.00 -0.92 0.00 0.00 175.35 175.44