#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 0.96 -0.00 1.45 4.11 -2.04 -1.81 114.58 117.24 1jjx h GLU 2 Ca 0.00 -0.06 0.00 0.00 0.07 0.00 0.00 59.36 59.37 1jjx h GLU 2 Cb 0.00 -0.22 -0.00 0.00 0.50 0.00 0.00 28.75 29.03 1jjx h GLU 2 CO 0.00 0.63 0.01 0.00 0.07 0.00 0.00 179.01 179.72 1jjx h ALA 3 N 1.53 1.24 0.00 1.06 0.00 -2.04 -2.68 119.26 118.37 1jjx h ALA 3 Ca 0.45 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.36 1jjx h ALA 3 Cb 0.39 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.19 1jjx h ALA 3 CO -0.21 -0.01 -0.04 1.19 0.00 0.00 0.00 179.25 180.17 1jjx n PHE 4 N -3.41 0.50 -2.57 0.00 3.72 -0.68 -4.83 117.46 110.19 1jjx n PHE 4 Ca -0.03 0.15 -0.41 0.00 -0.05 0.00 0.00 57.45 57.11 1jjx n PHE 4 Cb 0.09 -0.73 -0.03 0.00 -0.94 0.00 0.00 39.48 37.87 1jjx n PHE 4 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 176.76 176.71 1jjx s ALA 6 N 5.04 -1.65 -0.45 0.00 0.00 -0.87 -5.00 121.76 118.81 1jjx s ALA 6 Ca 0.43 0.32 -0.29 0.00 0.00 0.00 0.00 51.96 52.42 1jjx s ALA 6 Cb -0.02 0.62 0.03 0.00 0.00 0.00 0.00 23.12 23.75 1jjx s ALA 6 CO -0.05 -0.94 1.13 0.99 0.00 0.00 0.00 175.76 176.88 1jjx s THR 7 N -3.33 4.25 -0.34 0.00 2.01 -1.26 -1.72 115.64 115.26 1jjx s THR 7 Ca 0.10 1.29 -0.08 0.00 0.31 0.00 0.00 61.69 63.31 1jjx s THR 7 Cb -0.02 -4.58 0.03 0.00 0.01 0.00 0.00 72.50 67.95 1jjx s THR 7 CO -0.01 -0.93 0.13 0.26 -0.69 0.00 0.00 174.62 173.38 1jjx s TRP 8 N 4.33 3.23 -0.17 4.92 0.52 -0.55 -0.47 118.94 130.75 1jjx s TRP 8 Ca 0.47 -1.17 -0.08 0.00 0.02 0.00 0.00 56.10 55.35 1jjx s TRP 8 Cb -0.08 -2.33 -0.04 0.00 -1.15 0.00 0.00 33.47 29.87 1jjx s TRP 8 CO 0.29 -0.67 0.09 0.15 0.02 0.00 0.00 176.95 176.84 1jjx s LYS 9 N 1.47 3.84 -0.26 4.98 1.02 -0.60 -0.18 119.74 130.00 1jjx s LYS 9 Ca 0.00 -0.27 -0.29 0.00 0.02 0.00 0.00 55.97 55.44 1jjx s LYS 9 Cb -0.19 -3.23 -0.02 0.00 -0.52 0.00 0.00 37.83 33.87 1jjx s LYS 9 CO 0.04 0.42 1.57 -1.17 -0.92 0.00 0.00 175.35 175.30 1jjx s LEU 10 N -0.03 3.81 -0.23 3.17 0.20 -1.18 -1.70 118.68 122.73 1jjx s LEU 10 Ca 0.08 1.45 0.09 0.00 0.69 0.00 0.00 54.13 56.43 1jjx s LEU 10 Cb -0.12 -3.53 -0.21 0.00 -0.43 0.00 0.00 46.19 41.90 1jjx s LEU 10 CO 0.00 -1.30 -0.07 0.35 -0.29 0.00 0.00 176.35 175.05 1jjx n THR 11 N 6.57 1.46 -3.67 3.68 -2.24 0.08 -4.92 114.28 115.24 1jjx n THR 11 Ca 0.18 -0.70 -0.18 0.00 -2.27 0.00 0.00 64.05 61.09 1jjx n THR 11 Cb 0.46 -1.03 -0.17 0.00 -2.10 0.00 0.00 70.33 67.49 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 -6.11 0.90 -0.40 3.42 2.47 -1.20 -4.98 114.94 109.04 1jjx s ASN 12 Ca -0.24 0.21 -0.07 0.00 0.42 0.00 0.00 52.86 53.18 1jjx s ASN 12 Cb 0.08 0.07 0.08 0.00 -1.45 0.00 0.00 41.25 40.03 1jjx s ASN 12 CO 0.71 -0.24 0.22 -0.94 -3.72 0.00 0.00 177.10 173.12 1jjx s SER 13 N 2.18 5.48 -0.18 -4.21 1.04 -1.26 -0.84 113.70 115.92 1jjx s SER 13 Ca 0.03 -1.58 -0.28 0.00 0.48 0.00 0.00 55.95 54.60 1jjx s SER 13 Cb -0.12 -1.93 -0.00 0.00 0.10 0.00 0.00 66.02 64.07 1jjx s SER 13 CO -0.04 -0.51 0.98 -1.58 0.98 0.00 0.00 173.24 173.07 1jjx s GLN 14 N 1.35 4.31 -0.75 4.02 2.00 0.01 -4.43 119.66 126.18 1jjx s GLN 14 Ca 0.03 1.28 -0.01 0.00 -2.00 0.00 0.00 55.36 54.66 1jjx s GLN 14 Cb -0.23 -3.60 0.00 0.00 0.80 0.00 0.00 33.01 29.99 1jjx s GLN 14 CO 0.01 -0.47 0.67 -1.71 -0.50 0.00 0.00 175.29 173.29 1jjx n ASN 15 N 5.68 -7.00 -3.35 6.67 2.85 -1.26 -1.54 115.26 117.31 1jjx n ASN 15 Ca 0.09 -0.29 -0.34 0.00 -0.11 0.00 0.00 54.58 53.93 1jjx n ASN 15 Cb 0.47 -4.31 -0.02 0.00 1.24 0.00 0.00 39.78 37.17 1jjx n ASN 15 CO 0.00 0.00 0.00 0.33 -2.11 0.00 0.00 177.26 175.48 1jjx n PHE 16 N -1.93 3.37 0.12 1.20 -0.00 -1.26 -4.43 117.46 114.52 1jjx n PHE 16 Ca -0.08 -3.34 0.00 0.00 -0.00 0.00 0.00 57.45 54.03 1jjx n PHE 16 Cb 0.55 -0.83 0.00 0.00 -0.00 0.00 0.00 39.48 39.20 1jjx n PHE 16 CO 0.00 0.00 0.00 -3.47 -0.00 0.00 0.00 176.76 173.29 1jjx n ASP 17 N 0.06 -1.79 -0.18 -2.13 2.03 -1.26 -4.21 116.55 109.07 1jjx n ASP 17 Ca 0.37 0.44 -0.02 0.00 0.52 0.00 0.00 54.79 56.09 1jjx n ASP 17 Cb 0.34 1.87 0.20 0.00 -0.72 0.00 0.00 41.12 42.81 1jjx n ASP 17 CO 0.00 0.00 0.00 -0.08 -1.92 0.00 0.00 177.20 175.20 1jjx h GLU 18 N 0.00 0.93 -0.42 -0.67 4.57 -2.00 -2.61 114.58 114.39 1jjx h GLU 18 Ca 0.00 -0.13 0.09 0.00 -1.18 0.00 0.00 59.36 58.13 1jjx h GLU 18 Cb 0.00 -0.17 -0.09 0.00 -0.16 0.00 0.00 28.75 28.33 1jjx h GLU 18 CO 0.00 0.74 -0.16 -0.92 -1.18 0.00 0.00 179.01 177.48 1jjx h TYR 19 N 0.92 -0.40 -0.13 0.92 3.20 -1.93 0.87 116.97 120.42 1jjx h TYR 19 Ca 0.22 0.04 0.03 0.00 3.14 0.00 0.00 58.73 62.16 1jjx h TYR 19 Cb 0.13 0.24 -0.03 0.00 1.54 0.00 0.00 36.73 38.61 1jjx h TYR 19 CO 0.01 -0.25 -0.04 0.52 -1.64 0.00 0.00 178.16 176.76 1jjx h MET 20 N -0.08 -0.02 -0.94 1.82 2.86 -1.87 -1.23 114.93 115.48 1jjx h MET 20 Ca 0.20 0.00 0.04 0.00 -2.06 0.00 0.00 59.70 57.89 1jjx h MET 20 Cb 0.39 0.00 -0.06 0.00 0.06 0.00 0.00 31.60 32.00 1jjx h MET 20 CO -0.47 -0.01 0.61 -0.22 1.06 0.00 0.00 176.91 177.88 1jjx h LYS 21 N -0.02 1.12 -0.51 1.72 1.63 -1.27 -3.03 116.57 116.22 1jjx h LYS 21 Ca 0.07 -0.07 -0.08 0.00 -0.85 0.00 0.00 60.65 59.72 1jjx h LYS 21 Cb 0.12 -0.25 -0.02 0.00 -0.60 0.00 0.00 32.23 31.48 1jjx h LYS 21 CO -0.15 0.74 0.02 0.00 -3.45 0.00 0.00 179.45 176.62 1jjx h ALA 22 N 1.40 0.68 0.00 5.00 0.00 -0.79 -3.31 119.26 122.25 1jjx h ALA 22 Ca 0.39 -0.27 -0.01 0.00 0.00 0.00 0.00 54.91 55.02 1jjx h ALA 22 Cb 0.06 -0.19 -0.00 0.00 0.00 0.00 0.00 17.79 17.66 1jjx h ALA 22 CO -0.14 0.47 -0.03 1.25 0.00 0.00 0.00 179.25 180.80 1jjx h LEU 23 N 0.75 0.00 -0.91 0.00 5.85 -1.10 -3.48 115.31 116.42 1jjx h LEU 23 Ca 0.15 0.00 0.00 0.00 0.84 0.00 0.00 57.88 58.87 1jjx h LEU 23 Cb 0.49 0.00 0.00 0.00 0.37 0.00 0.00 40.66 41.52 1jjx h LEU 23 CO 0.02 0.03 0.00 0.61 -0.34 0.00 0.00 178.44 178.76 1jjx n GLY 24 N -1.01 0.72 3.86 3.75 0.00 -1.18 -5.11 105.19 106.22 1jjx n GLY 24 Ca -0.02 -0.43 -0.31 0.00 0.00 0.00 0.00 46.02 45.25 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 -2.07 4.64 0.30 1.61 -7.23 -1.20 -4.85 120.40 111.60 1jjx s VAL 25 Ca 0.00 0.96 -0.29 0.00 -1.81 0.00 0.00 61.98 60.84 1jjx s VAL 25 Cb 0.00 -3.71 -0.10 0.00 0.56 0.00 0.00 36.38 33.13 1jjx s VAL 25 CO 0.00 -0.56 1.33 -0.83 -0.31 0.00 0.00 175.10 174.74 1jjx s GLY 26 N -2.99 2.80 0.43 2.32 0.00 -1.11 -4.96 107.32 103.82 1jjx s GLY 26 Ca 0.55 1.26 0.12 0.00 0.00 0.00 0.00 44.72 46.65 1jjx s GLY 26 CO 0.29 2.00 2.01 -2.75 0.00 0.00 0.00 173.10 174.65 1jjx h PHE 27 N 3.94 0.43 -0.89 1.90 3.57 -1.98 -1.51 116.94 122.40 1jjx h PHE 27 Ca -0.48 0.01 0.13 0.00 3.53 0.00 0.00 57.97 61.16 1jjx h PHE 27 Cb 1.22 -0.14 -0.09 0.00 2.79 0.00 0.00 35.95 39.73 1jjx h PHE 27 CO 0.57 0.23 0.50 0.00 -2.23 0.00 0.00 178.31 177.38 1jjx h ALA 28 N 1.73 1.33 -0.94 2.41 0.00 -1.99 -1.19 119.26 120.60 1jjx h ALA 28 Ca 0.23 0.06 0.01 0.00 0.00 0.00 0.00 54.91 55.20 1jjx h ALA 28 Cb 0.35 -0.09 -0.05 0.00 0.00 0.00 0.00 17.79 18.00 1jjx h ALA 28 CO -0.06 0.02 0.62 1.15 0.00 0.00 0.00 179.25 180.98 1jjx h THR 29 N 0.75 1.24 -0.74 0.00 2.02 -1.57 -0.39 112.91 114.22 1jjx h THR 29 Ca 0.46 -0.45 0.01 0.00 0.77 0.00 0.00 66.41 67.20 1jjx h THR 29 Cb 0.57 -0.14 -0.04 0.00 -1.74 0.00 0.00 68.15 66.80 1jjx h THR 29 CO -0.31 0.24 0.48 0.08 0.37 0.00 0.00 175.52 176.38 1jjx h ARG 30 N 1.28 0.98 0.10 6.66 -0.00 -1.37 0.24 114.38 122.27 1jjx h ARG 30 Ca 0.34 -0.07 0.00 0.00 -0.00 0.00 0.00 59.98 60.26 1jjx h ARG 30 Cb -0.14 -0.22 -0.01 0.00 -0.00 0.00 0.00 29.97 29.60 1jjx h ARG 30 CO -0.07 0.66 -0.10 1.96 -0.00 0.00 0.00 179.97 182.42 1jjx h GLN 31 N 1.01 -0.22 0.28 0.08 1.08 -1.12 -3.18 115.11 113.05 1jjx h GLN 31 Ca 0.27 0.01 0.00 0.00 -1.45 0.00 0.00 58.65 57.49 1jjx h GLN 31 Cb -0.10 0.05 -0.02 0.00 -0.05 0.00 0.00 27.48 27.35 1jjx h GLN 31 CO -0.06 -0.14 -0.32 0.28 -0.95 0.00 0.00 178.83 177.64 1jjx h VAL 32 N -0.22 0.33 -0.06 -0.54 2.07 -1.00 -3.03 116.25 113.80 1jjx h VAL 32 Ca 0.01 0.00 0.02 0.00 0.82 0.00 0.00 66.70 67.54 1jjx h VAL 32 Cb 0.22 0.33 -0.00 0.00 -1.52 0.00 0.00 31.29 30.32 1jjx h VAL 32 CO -0.03 0.00 0.07 1.23 0.02 0.00 0.00 177.57 178.86 1jjx h GLY 33 N -0.64 0.00 0.69 2.17 0.00 -1.04 -0.95 103.07 103.29 1jjx h GLY 33 Ca -0.01 0.00 -0.10 0.00 0.00 0.00 0.00 47.33 47.22 1jjx h GLY 33 CO -0.09 0.00 -0.35 3.43 0.00 0.00 0.00 176.54 179.53 1jjx h ASN 34 N 0.00 0.41 0.88 0.19 2.35 -1.56 -3.39 115.58 114.46 1jjx h ASN 34 Ca 0.03 -0.67 -0.20 0.00 -0.55 0.00 0.00 56.30 54.91 1jjx h ASN 34 Cb 0.17 -0.12 -0.02 0.00 0.05 0.00 0.00 38.32 38.39 1jjx h ASN 34 CO -0.00 1.02 -0.93 -0.37 -1.65 0.00 0.00 177.43 175.50 1jjx h VAL 35 N -0.16 1.64 -3.15 2.81 -1.51 -1.31 -3.48 116.25 111.10 1jjx h VAL 35 Ca -0.03 -3.10 -0.67 0.00 -1.23 0.00 0.00 66.70 61.67 1jjx h VAL 35 Cb 1.02 2.69 -0.12 0.00 -2.13 0.00 0.00 31.29 32.74 1jjx h VAL 35 CO 0.07 0.89 -0.59 0.28 -1.23 0.00 0.00 177.57 176.99 1jjx s THR 36 N -2.92 4.62 -0.26 7.19 -1.32 -0.41 -5.11 115.64 117.44 1jjx s THR 36 Ca 0.00 -0.19 -0.20 0.00 -1.21 0.00 0.00 61.69 60.08 1jjx s THR 36 Cb 0.10 -2.99 -0.02 0.00 -1.51 0.00 0.00 72.50 68.08 1jjx s THR 36 CO 0.81 0.56 0.63 -0.75 -2.21 0.00 0.00 174.62 173.66 1jjx s LYS 37 N -1.08 4.09 -0.01 7.08 2.20 -1.26 -4.86 119.74 125.90 1jjx s LYS 37 Ca 0.15 0.53 -0.30 0.00 -0.36 0.00 0.00 55.97 55.99 1jjx s LYS 37 Cb -0.12 -3.66 -0.03 0.00 -1.51 0.00 0.00 37.83 32.52 1jjx s LYS 37 CO 0.05 -0.43 0.98 -1.25 -0.36 0.00 0.00 175.35 174.34 1jjx s PRO 38 N 2.52 4.55 -0.47 4.03 0.04 -1.26 -4.55 135.00 139.86 1jjx s PRO 38 Ca 0.26 1.41 -0.18 0.00 0.04 0.00 0.00 61.00 62.53 1jjx s PRO 38 Cb -0.15 -3.46 0.05 0.00 0.04 0.00 0.00 34.50 30.97 1jjx s PRO 38 CO 0.09 -0.06 0.54 0.99 0.04 0.00 0.00 177.00 178.59 1jjx s THR 39 N 1.07 4.99 -0.66 1.26 2.01 0.00 -3.09 115.64 121.22 1jjx s THR 39 Ca 0.52 -0.51 -0.15 0.00 0.31 0.00 0.00 61.69 61.85 1jjx s THR 39 Cb -0.21 -4.20 0.16 0.00 0.01 0.00 0.00 72.50 68.27 1jjx s THR 39 CO 0.27 -0.65 0.63 -0.69 -0.69 0.00 0.00 174.62 173.49 1jjx s VAL 40 N 2.35 5.33 -0.68 3.82 1.01 0.74 -0.87 120.40 132.11 1jjx s VAL 40 Ca 0.13 -1.85 -0.21 0.00 0.00 0.00 0.00 61.98 60.05 1jjx s VAL 40 Cb -0.19 -4.41 0.08 0.00 0.00 0.00 0.00 36.38 31.86 1jjx s VAL 40 CO 0.12 -0.96 0.94 -0.63 0.00 0.00 0.00 175.10 174.56 1jjx s ILE 41 N 1.13 4.46 -0.32 2.22 1.09 0.22 -1.48 121.20 128.52 1jjx s ILE 41 Ca 0.10 -0.62 -0.26 0.00 -1.10 0.00 0.00 60.65 58.78 1jjx s ILE 41 Cb -0.21 -4.66 0.01 0.00 -1.06 0.00 0.00 42.46 36.53 1jjx s ILE 41 CO -0.02 -1.41 0.90 -0.63 -0.10 0.00 0.00 174.94 173.69 1jjx s ILE 42 N 3.66 4.67 -0.06 2.92 1.01 -0.70 -1.10 121.20 131.61 1jjx s ILE 42 Ca 0.21 1.37 -0.03 0.00 0.00 0.00 0.00 60.65 62.20 1jjx s ILE 42 Cb -0.17 -4.27 0.04 0.00 0.01 0.00 0.00 42.46 38.08 1jjx s ILE 42 CO 0.07 -0.37 0.11 -0.94 0.00 0.00 0.00 174.94 173.81 1jjx s SER 43 N 1.67 0.81 -0.66 3.58 1.04 -0.55 -2.05 113.70 117.54 1jjx s SER 43 Ca 0.38 0.21 -0.28 0.00 0.48 0.00 0.00 55.95 56.74 1jjx s SER 43 Cb -0.13 0.08 0.03 0.00 0.10 0.00 0.00 66.02 66.09 1jjx s SER 43 CO 0.14 -0.23 1.24 -1.10 0.98 0.00 0.00 173.24 174.27 1jjx s GLN 44 N 2.09 3.34 -0.59 4.02 -0.21 -1.26 -0.11 119.66 126.95 1jjx s GLN 44 Ca 0.02 0.01 -0.12 0.00 0.02 0.00 0.00 55.36 55.29 1jjx s GLN 44 Cb -0.12 -4.10 0.15 0.00 1.00 0.00 0.00 33.01 29.94 1jjx s GLN 44 CO -0.04 -1.93 0.51 -1.21 -2.12 0.00 0.00 175.29 170.49 1jjx s GLU 45 N 5.37 2.93 0.00 2.91 2.02 -0.64 -4.77 118.70 126.52 1jjx s GLU 45 Ca 0.39 -1.97 0.00 0.00 0.02 0.00 0.00 54.97 53.41 1jjx s GLU 45 Cb -0.08 -4.16 0.00 0.00 0.10 0.00 0.00 34.13 29.99 1jjx s GLU 45 CO 0.20 -1.26 0.00 0.41 0.02 0.00 0.00 175.26 174.63 1jjx n GLY 46 N 4.69 2.24 1.64 -1.39 0.00 -1.26 -4.03 105.19 107.09 1jjx n GLY 46 Ca -0.04 -0.13 0.00 0.00 0.00 0.00 0.00 46.02 45.86 1jjx n GLY 46 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 1jjx n ASP 47 N 4.38 0.09 -4.88 1.61 10.43 -1.26 -5.15 116.55 121.78 1jjx n ASP 47 Ca 0.00 0.12 -0.30 0.00 2.57 0.00 0.00 54.79 57.18 1jjx n ASP 47 Cb 0.00 0.05 0.01 0.00 1.84 0.00 0.00 41.12 43.02 1jjx n ASP 47 CO 0.00 0.00 0.00 -1.59 -1.07 0.00 0.00 177.20 174.54 1jjx s LYS 48 N -2.00 3.56 -0.36 -1.24 -2.85 -1.26 -4.96 119.74 110.63 1jjx s LYS 48 Ca 0.00 0.64 -0.26 0.00 -1.00 0.00 0.00 55.97 55.35 1jjx s LYS 48 Cb 0.00 -2.13 0.01 0.00 -2.06 0.00 0.00 37.83 33.65 1jjx s LYS 48 CO 0.00 -0.52 0.91 0.08 0.10 0.00 0.00 175.35 175.92 1jjx s VAL 49 N -3.11 4.60 -0.38 1.79 1.01 -0.11 -1.62 120.40 122.58 1jjx s VAL 49 Ca 0.54 1.19 -0.09 0.00 0.00 0.00 0.00 61.98 63.62 1jjx s VAL 49 Cb -0.11 -4.32 0.05 0.00 0.00 0.00 0.00 36.38 32.01 1jjx s VAL 49 CO 0.52 -0.51 0.20 -0.69 0.00 0.00 0.00 175.10 174.62 1jjx s VAL 50 N 3.42 4.19 -0.23 2.92 1.01 0.85 -0.94 120.40 131.62 1jjx s VAL 50 Ca 0.38 -1.18 -0.19 0.00 0.00 0.00 0.00 61.98 60.99 1jjx s VAL 50 Cb -0.12 -3.45 -0.03 0.00 0.00 0.00 0.00 36.38 32.78 1jjx s VAL 50 CO 0.18 -0.34 0.53 -0.63 0.00 0.00 0.00 175.10 174.84 1jjx s ILE 51 N 1.45 5.08 -0.40 2.22 1.01 -0.34 -1.48 121.20 128.73 1jjx s ILE 51 Ca 0.01 0.96 -0.10 0.00 0.00 0.00 0.00 60.65 61.52 1jjx s ILE 51 Cb -0.21 -3.85 0.06 0.00 0.01 0.00 0.00 42.46 38.47 1jjx s ILE 51 CO 0.04 0.12 0.24 -0.13 0.00 0.00 0.00 174.94 175.21 1jjx s ARG 52 N 1.99 2.68 -0.55 2.79 0.52 -0.25 -1.00 118.95 125.13 1jjx s ARG 52 Ca 0.23 -1.32 -0.20 0.00 -0.52 0.00 0.00 55.73 53.92 1jjx s ARG 52 Cb -0.15 -3.75 0.07 0.00 0.52 0.00 0.00 34.95 31.63 1jjx s ARG 52 CO 0.09 -0.86 0.71 0.99 0.02 0.00 0.00 175.30 176.25 1jjx s THR 53 N 1.47 4.75 -0.19 0.02 2.01 0.28 -0.61 115.64 123.37 1jjx s THR 53 Ca 0.02 -0.51 0.01 0.00 0.31 0.00 0.00 61.69 61.52 1jjx s THR 53 Cb -0.22 -4.41 0.03 0.00 0.01 0.00 0.00 72.50 67.92 1jjx s THR 53 CO 0.04 -0.98 -0.16 -0.76 -0.69 0.00 0.00 174.62 172.07 1jjx s LEU 54 N 2.93 2.29 0.35 4.42 1.43 -0.04 -1.38 118.68 128.68 1jjx s LEU 54 Ca 0.17 -0.78 0.04 0.00 -1.03 0.00 0.00 54.13 52.53 1jjx s LEU 54 Cb -0.19 -1.41 -0.05 0.00 0.03 0.00 0.00 46.19 44.56 1jjx s LEU 54 CO 0.11 -0.06 0.07 -0.55 0.23 0.00 0.00 176.35 176.15 1jjx s SER 55 N 1.31 2.61 0.00 2.29 0.15 -0.55 -0.82 113.70 118.69 1jjx s SER 55 Ca 0.02 -1.45 0.00 0.00 0.70 0.00 0.00 55.95 55.22 1jjx s SER 55 Cb -0.15 0.04 0.00 0.00 -1.71 0.00 0.00 66.02 64.20 1jjx s SER 55 CO -0.11 -0.67 0.37 1.07 1.20 0.00 0.00 173.24 175.10 1jjx n THR 56 N -0.77 0.22 0.16 6.45 5.66 -1.26 -3.88 114.28 120.86 1jjx n THR 56 Ca -0.04 0.00 0.00 0.00 -3.05 0.00 0.00 64.05 60.96 1jjx n THR 56 Cb 0.66 -0.47 0.00 0.00 -1.55 0.00 0.00 70.33 68.97 1jjx n THR 56 CO 0.00 0.00 0.00 0.49 -3.05 0.00 0.00 175.07 172.51 1jjx n PHE 57 N 0.45 -3.33 -3.85 1.09 3.01 -1.26 -5.11 117.46 108.46 1jjx n PHE 57 Ca 0.00 0.90 -0.35 0.00 1.01 0.00 0.00 57.45 59.01 1jjx n PHE 57 Cb 0.18 2.10 -0.08 0.00 -0.01 0.00 0.00 39.48 41.67 1jjx n PHE 57 CO 0.00 0.00 0.00 0.15 1.01 0.00 0.00 176.76 177.92 1jjx s LYS 58 N -2.00 4.04 -0.17 -1.08 -0.14 -1.25 -5.10 119.74 114.03 1jjx s LYS 58 Ca 0.00 -0.26 -0.04 0.00 -1.36 0.00 0.00 55.97 54.31 1jjx s LYS 58 Cb 0.00 -3.32 0.06 0.00 -1.68 0.00 0.00 37.83 32.89 1jjx s LYS 58 CO 0.00 0.33 0.06 0.54 -0.76 0.00 0.00 175.35 175.53 1jjx s ASN 59 N 0.24 2.53 0.06 2.83 4.22 -1.26 -1.48 114.94 122.08 1jjx s ASN 59 Ca 0.07 -0.67 0.01 0.00 -2.14 0.00 0.00 52.86 50.13 1jjx s ASN 59 Cb -0.12 -0.40 -0.03 0.00 1.28 0.00 0.00 41.25 41.99 1jjx s ASN 59 CO -0.01 -0.32 -0.05 0.28 -2.04 0.00 0.00 177.10 174.96 1jjx s THR 60 N 2.01 0.42 0.01 0.54 -1.32 -0.48 -5.02 115.64 111.82 1jjx s THR 60 Ca 0.01 -1.46 -0.00 0.00 -1.21 0.00 0.00 61.69 59.03 1jjx s THR 60 Cb -0.16 -1.06 -0.01 0.00 -1.51 0.00 0.00 72.50 69.76 1jjx s THR 60 CO -0.08 -0.69 -0.02 -1.83 -2.21 0.00 0.00 174.62 169.79 1jjx s GLU 61 N -2.75 0.21 -0.10 7.08 -1.05 -1.26 -0.56 118.70 120.28 1jjx s GLU 61 Ca -0.01 -0.42 0.00 0.00 -0.15 0.00 0.00 54.97 54.39 1jjx s GLU 61 Cb -0.01 0.08 0.02 0.00 -0.44 0.00 0.00 34.13 33.77 1jjx s GLU 61 CO -0.04 -0.03 -0.08 0.96 0.95 0.00 0.00 175.26 177.02 1jjx s ILE 62 N -1.00 0.97 -0.29 1.83 -4.36 -0.17 -5.00 121.20 113.18 1jjx s ILE 62 Ca -0.11 -0.28 -0.09 0.00 -0.26 0.00 0.00 60.65 59.91 1jjx s ILE 62 Cb -0.07 -0.97 -0.01 0.00 1.25 0.00 0.00 42.46 42.66 1jjx s ILE 62 CO -0.01 0.35 0.12 -0.94 0.24 0.00 0.00 174.94 174.70 1jjx s SER 63 N 1.47 5.41 -0.06 4.36 1.04 -1.26 -1.20 113.70 123.46 1jjx s SER 63 Ca 0.00 -0.44 -0.06 0.00 0.48 0.00 0.00 55.95 55.93 1jjx s SER 63 Cb -0.13 -1.97 0.02 0.00 0.10 0.00 0.00 66.02 64.03 1jjx s SER 63 CO -0.05 -0.14 0.17 0.72 0.98 0.00 0.00 173.24 174.91 1jjx s PHE 64 N 1.61 -0.16 0.54 5.02 -0.12 -0.12 -4.98 117.98 119.77 1jjx s PHE 64 Ca 0.05 0.40 -0.15 0.00 -0.05 0.00 0.00 56.93 57.17 1jjx s PHE 64 Cb -0.16 0.05 -0.07 0.00 -0.63 0.00 0.00 43.02 42.21 1jjx s PHE 64 CO 0.05 -0.11 1.00 -0.65 -0.05 0.00 0.00 175.22 175.46 1jjx s GLN 65 N -0.07 3.81 -0.24 1.99 -0.21 -1.26 -0.93 119.66 122.73 1jjx s GLN 65 Ca -0.02 0.95 -0.29 0.00 0.02 0.00 0.00 55.36 56.02 1jjx s GLN 65 Cb -0.02 -2.11 -0.02 0.00 1.00 0.00 0.00 33.01 31.86 1jjx s GLN 65 CO 0.00 -0.39 1.57 -0.51 -2.12 0.00 0.00 175.29 173.84 1jjx s LEU 66 N -4.33 3.86 0.00 2.90 1.43 -1.26 -1.59 118.68 119.69 1jjx s LEU 66 Ca 0.59 1.51 0.00 0.00 -1.03 0.00 0.00 54.13 55.20 1jjx s LEU 66 Cb -0.11 -3.53 0.00 0.00 0.03 0.00 0.00 46.19 42.58 1jjx s LEU 66 CO 0.36 -1.26 0.00 0.61 0.23 0.00 0.00 176.35 176.30 1jjx n GLY 67 N 4.65 0.25 3.67 -3.19 0.00 -0.14 -4.99 105.19 105.44 1jjx n GLY 67 Ca 0.18 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.78 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 -0.90 4.22 -0.28 1.61 2.12 -0.62 -4.85 118.70 120.00 1jjx s GLU 68 Ca 0.00 2.08 -0.21 0.00 0.36 0.00 0.00 54.97 57.20 1jjx s GLU 68 Cb 0.00 -3.77 -0.01 0.00 0.26 0.00 0.00 34.13 30.61 1jjx s GLU 68 CO 0.00 -0.73 0.66 -2.00 -0.54 0.00 0.00 175.26 172.65 1jjx s GLU 69 N 3.22 4.00 -0.02 4.30 2.12 -1.26 -3.96 118.70 127.11 1jjx s GLU 69 Ca 0.68 0.46 0.01 0.00 0.36 0.00 0.00 54.97 56.49 1jjx s GLU 69 Cb -0.32 -3.69 0.01 0.00 0.26 0.00 0.00 34.13 30.38 1jjx s GLU 69 CO 0.27 -0.52 -0.03 -0.59 -0.54 0.00 0.00 175.26 173.85 1jjx s PHE 70 N 2.62 0.44 0.02 5.30 -0.71 -0.83 -4.89 117.98 119.94 1jjx s PHE 70 Ca 0.27 -0.08 -0.30 0.00 -1.04 0.00 0.00 56.93 55.78 1jjx s PHE 70 Cb -0.15 -0.37 -0.04 0.00 -1.21 0.00 0.00 43.02 41.25 1jjx s PHE 70 CO 0.10 -0.07 1.13 -0.51 -1.34 0.00 0.00 175.22 174.54 1jjx s ASP 71 N 0.34 7.16 -0.21 1.98 1.11 -1.26 -0.73 116.67 125.06 1jjx s ASP 71 Ca -0.04 1.87 -0.01 0.00 0.18 0.00 0.00 52.55 54.55 1jjx s ASP 71 Cb -0.07 -2.57 0.06 0.00 1.07 0.00 0.00 42.92 41.41 1jjx s ASP 71 CO -0.00 -0.43 0.00 -0.70 1.18 0.00 0.00 175.17 175.22 1jjx s GLU 72 N 1.26 1.04 -0.62 8.23 2.12 -0.69 -4.88 118.70 125.16 1jjx s GLU 72 Ca 0.56 -0.67 -0.27 0.00 0.36 0.00 0.00 54.97 54.95 1jjx s GLU 72 Cb -0.26 -2.31 0.01 0.00 0.26 0.00 0.00 34.13 31.83 1jjx s GLU 72 CO 0.27 -0.63 1.52 0.99 -0.54 0.00 0.00 175.26 176.87 1jjx s THR 73 N 1.66 3.63 0.55 -1.70 2.01 -1.26 -1.60 115.64 118.94 1jjx s THR 73 Ca -0.03 0.45 -0.07 0.00 0.31 0.00 0.00 61.69 62.35 1jjx s THR 73 Cb -0.18 -4.41 -0.02 0.00 0.01 0.00 0.00 72.50 67.90 1jjx s THR 73 CO -0.08 -1.28 0.88 0.42 -0.69 0.00 0.00 174.62 173.88 1jjx s THR 74 N 6.89 4.38 0.62 -0.82 -4.23 -0.26 -4.92 115.64 117.29 1jjx s THR 74 Ca 0.52 0.27 0.28 0.00 -1.18 0.00 0.00 61.69 61.58 1jjx s THR 74 Cb -0.11 -3.71 0.34 0.00 1.34 0.00 0.00 72.50 70.36 1jjx s THR 74 CO 0.21 -0.76 1.83 0.00 -0.54 0.00 0.00 174.62 175.36 1jjx h ALA 75 N -0.05 1.94 -0.61 3.99 0.00 -1.95 -0.13 119.26 122.45 1jjx h ALA 75 Ca -0.46 -0.01 0.16 0.00 0.00 0.00 0.00 54.91 54.61 1jjx h ALA 75 Cb 1.22 0.02 -0.03 0.00 0.00 0.00 0.00 17.79 19.01 1jjx h ALA 75 CO 0.61 -0.66 0.43 0.22 0.00 0.00 0.00 179.25 179.86 1jjx h ASP 76 N 0.00 0.07 -3.23 0.00 3.58 -1.94 -3.45 116.42 111.45 1jjx h ASP 76 Ca 0.15 0.00 -0.02 0.00 0.42 0.00 0.00 57.03 57.59 1jjx h ASP 76 Cb 1.14 -0.01 0.01 0.00 1.72 0.00 0.00 39.33 42.19 1jjx h ASP 76 CO -0.00 0.03 -0.05 -0.67 -2.88 0.00 0.00 179.24 175.67 1jjx n ASP 77 N -4.38 -2.47 -3.71 2.28 2.03 -0.06 -2.77 116.55 107.47 1jjx n ASP 77 Ca 0.11 -0.05 -0.12 0.00 0.52 0.00 0.00 54.79 55.25 1jjx n ASP 77 Cb 0.63 -1.09 -0.10 0.00 -0.72 0.00 0.00 41.12 39.84 1jjx n ASP 77 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 1jjx s ARG 78 N -3.09 0.51 -0.41 -0.67 1.70 -1.25 -4.96 118.95 110.78 1jjx s ARG 78 Ca 0.03 0.71 -0.21 0.00 -0.47 0.00 0.00 55.73 55.78 1jjx s ARG 78 Cb -0.00 0.18 0.02 0.00 -0.57 0.00 0.00 34.95 34.57 1jjx s ARG 78 CO 0.07 -0.09 0.69 0.54 -1.08 0.00 0.00 175.30 175.42 1jjx s ASN 79 N 0.61 6.40 -0.16 -2.89 2.20 -1.26 -1.10 114.94 118.74 1jjx s ASN 79 Ca -0.03 -0.06 -0.05 0.00 -0.94 0.00 0.00 52.86 51.79 1jjx s ASN 79 Cb -0.05 -2.34 -0.03 0.00 -2.00 0.00 0.00 41.25 36.83 1jjx s ASN 79 CO -0.04 -0.74 -0.01 0.00 -2.94 0.00 0.00 177.10 173.37 1jjx s LYS 81 N 0.32 2.37 -0.24 0.00 3.01 0.29 -1.71 119.74 123.78 1jjx s LYS 81 Ca -0.02 0.88 -0.07 0.00 -1.01 0.00 0.00 55.97 55.75 1jjx s LYS 81 Cb -0.14 -4.52 -0.02 0.00 -1.01 0.00 0.00 37.83 32.14 1jjx s LYS 81 CO 0.02 -3.05 0.05 -1.12 0.51 0.00 0.00 175.35 171.76 1jjx s SER 82 N 9.85 4.98 -0.22 2.83 0.01 0.09 -1.36 113.70 129.88 1jjx s SER 82 Ca 0.80 -0.25 -0.04 0.00 1.31 0.00 0.00 55.95 57.78 1jjx s SER 82 Cb -0.14 -1.89 -0.01 0.00 0.21 0.00 0.00 66.02 64.19 1jjx s SER 82 CO 0.21 -0.03 -0.03 -0.69 0.41 0.00 0.00 173.24 173.10 1jjx s VAL 83 N 1.59 3.46 -0.15 3.43 1.01 -0.27 -1.97 120.40 127.51 1jjx s VAL 83 Ca 0.06 -0.46 -0.02 0.00 0.00 0.00 0.00 61.98 61.56 1jjx s VAL 83 Cb -0.15 -2.58 -0.02 0.00 0.00 0.00 0.00 36.38 33.63 1jjx s VAL 83 CO 0.02 0.42 -0.08 -0.69 0.00 0.00 0.00 175.10 174.77 1jjx s VAL 84 N 1.47 3.44 0.01 2.92 1.01 -1.25 -0.89 120.40 127.11 1jjx s VAL 84 Ca 0.06 -0.52 -0.20 0.00 0.00 0.00 0.00 61.98 61.32 1jjx s VAL 84 Cb -0.14 -2.48 0.04 0.00 0.00 0.00 0.00 36.38 33.79 1jjx s VAL 84 CO -0.03 0.50 0.44 -0.44 0.00 0.00 0.00 175.10 175.58 1jjx s SER 85 N 0.43 -0.34 -0.17 3.32 0.01 -1.03 -0.97 113.70 114.95 1jjx s SER 85 Ca -0.07 0.17 -0.26 0.00 1.31 0.00 0.00 55.95 57.10 1jjx s SER 85 Cb -0.15 0.42 -0.01 0.00 0.21 0.00 0.00 66.02 66.49 1jjx s SER 85 CO 0.04 -0.59 0.88 -0.76 0.41 0.00 0.00 173.24 173.22 1jjx s LEU 86 N -1.65 4.17 -0.08 2.44 1.02 -1.26 -0.77 118.68 122.56 1jjx s LEU 86 Ca -0.09 1.24 -0.03 0.00 0.02 0.00 0.00 54.13 55.27 1jjx s LEU 86 Cb -0.02 -3.31 -0.01 0.00 0.02 0.00 0.00 46.19 42.87 1jjx s LEU 86 CO 0.02 -0.45 -0.05 -0.78 0.02 0.00 0.00 176.35 175.11 1jjx h ASP 87 N 7.34 0.00 -1.69 2.29 3.58 -1.65 -3.47 116.42 122.82 1jjx h ASP 87 Ca -0.28 0.00 -0.37 0.00 0.42 0.00 0.00 57.03 56.80 1jjx h ASP 87 Cb 1.12 0.00 -0.27 0.00 1.72 0.00 0.00 39.33 41.90 1jjx h ASP 87 CO 0.86 0.39 -0.73 -0.83 -2.88 0.00 0.00 179.24 176.05 1jjx s GLY 88 N -3.27 -0.04 -1.44 -0.78 0.00 -1.26 -4.89 107.32 95.64 1jjx s GLY 88 Ca -0.04 -1.40 -0.11 0.00 0.00 0.00 0.00 44.72 43.17 1jjx s GLY 88 CO 0.06 2.89 0.70 1.34 0.00 0.00 0.00 173.10 178.10 1jjx n ASP 89 N 2.96 -4.51 -3.67 1.64 2.03 -1.26 -5.02 116.55 108.72 1jjx n ASP 89 Ca 0.23 -0.54 -0.13 0.00 0.52 0.00 0.00 54.79 54.88 1jjx n ASP 89 Cb 0.52 -3.66 -0.13 0.00 -0.72 0.00 0.00 41.12 37.13 1jjx n ASP 89 CO 0.00 0.00 0.00 -1.59 -1.92 0.00 0.00 177.20 173.69 1jjx s LYS 90 N -6.22 0.16 -0.40 -0.67 -2.85 -1.26 -4.31 119.74 104.20 1jjx s LYS 90 Ca 0.50 0.75 -0.23 0.00 -1.00 0.00 0.00 55.97 55.98 1jjx s LYS 90 Cb -0.25 -0.02 0.02 0.00 -2.06 0.00 0.00 37.83 35.51 1jjx s LYS 90 CO 0.61 -0.27 0.78 -1.17 0.10 0.00 0.00 175.35 175.40 1jjx s LEU 91 N 2.33 4.18 -0.33 2.77 0.20 0.46 -1.45 118.68 126.84 1jjx s LEU 91 Ca 0.00 0.15 -0.05 0.00 0.69 0.00 0.00 54.13 54.92 1jjx s LEU 91 Cb -0.12 -3.00 0.04 0.00 -0.43 0.00 0.00 46.19 42.69 1jjx s LEU 91 CO -0.09 -0.81 0.08 -0.69 -0.29 0.00 0.00 176.35 174.55 1jjx s VAL 92 N 3.19 3.56 -0.63 1.68 1.01 0.05 -0.98 120.40 128.28 1jjx s VAL 92 Ca 0.31 -1.21 -0.19 0.00 0.00 0.00 0.00 61.98 60.89 1jjx s VAL 92 Cb -0.13 -3.02 0.11 0.00 0.00 0.00 0.00 36.38 33.34 1jjx s VAL 92 CO 0.20 -0.16 0.76 -2.28 0.00 0.00 0.00 175.10 173.62 1jjx s HIS 93 N 1.36 3.01 -0.46 5.22 5.04 -0.97 -2.46 115.29 126.02 1jjx s HIS 93 Ca -0.03 -1.00 -0.22 0.00 -1.54 0.00 0.00 55.06 52.28 1jjx s HIS 93 Cb -0.20 -4.06 0.03 0.00 0.04 0.00 0.00 32.58 28.40 1jjx s HIS 93 CO 0.02 -1.34 0.72 0.42 -2.34 0.00 0.00 174.74 172.22 1jjx s ILE 94 N 2.72 4.73 -0.27 0.89 1.01 -0.07 -2.07 121.20 128.13 1jjx s ILE 94 Ca 0.14 0.17 -0.08 0.00 0.00 0.00 0.00 60.65 60.89 1jjx s ILE 94 Cb -0.21 -4.29 -0.02 0.00 0.01 0.00 0.00 42.46 37.95 1jjx s ILE 94 CO 0.05 -0.71 0.10 -1.10 0.00 0.00 0.00 174.94 173.28 1jjx s GLN 95 N 3.06 3.54 -0.18 2.79 -0.21 0.06 -1.11 119.66 127.61 1jjx s GLN 95 Ca 0.25 -0.57 -0.01 0.00 0.02 0.00 0.00 55.36 55.05 1jjx s GLN 95 Cb -0.14 -3.42 0.00 0.00 1.00 0.00 0.00 33.01 30.46 1jjx s GLN 95 CO 0.20 -0.27 -0.12 0.15 -2.12 0.00 0.00 175.29 173.12 1jjx s LYS 96 N 1.61 3.23 -0.17 2.91 1.02 -0.46 -2.44 119.74 125.44 1jjx s LYS 96 Ca 0.06 -0.72 -0.09 0.00 0.02 0.00 0.00 55.97 55.24 1jjx s LYS 96 Cb -0.16 -2.75 0.06 0.00 -0.52 0.00 0.00 37.83 34.46 1jjx s LYS 96 CO 0.05 -0.10 0.40 1.67 -0.92 0.00 0.00 175.35 176.45 1jjx s TRP 97 N 1.13 -0.59 -1.75 3.18 -2.14 -0.68 -0.55 118.94 117.54 1jjx s TRP 97 Ca 0.01 1.27 0.00 0.00 2.66 0.00 0.00 56.10 60.04 1jjx s TRP 97 Cb -0.14 0.26 0.00 0.00 -3.10 0.00 0.00 33.47 30.49 1jjx s TRP 97 CO -0.04 -0.34 0.00 -0.25 -2.66 0.00 0.00 176.95 173.66 1jjx n ASP 98 N 4.26 -5.44 0.00 -2.66 9.92 -1.26 -0.70 116.55 120.67 1jjx n ASP 98 Ca -0.23 0.14 0.00 0.00 -0.53 0.00 0.00 54.79 54.16 1jjx n ASP 98 Cb 0.55 -4.61 0.00 0.00 -0.64 0.00 0.00 41.12 36.42 1jjx n ASP 98 CO 0.00 0.00 0.00 0.61 0.13 0.00 0.00 177.20 177.94 1jjx n GLY 99 N -0.82 3.06 3.86 0.44 0.00 -1.26 -5.07 105.19 105.39 1jjx n GLY 99 Ca -0.22 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.47 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 -0.26 3.92 -0.00 1.61 3.01 0.12 -5.12 119.74 123.02 1jjx s LYS 100 Ca 0.00 0.45 0.03 0.00 -1.01 0.00 0.00 55.97 55.44 1jjx s LYS 100 Cb 0.00 -2.71 -0.01 0.00 -1.01 0.00 0.00 37.83 34.10 1jjx s LYS 100 CO 0.00 0.34 -0.11 -2.00 0.51 0.00 0.00 175.35 174.10 1jjx s GLU 101 N -2.53 0.83 0.02 1.68 2.12 -1.26 -1.68 118.70 117.87 1jjx s GLU 101 Ca 0.45 -0.43 0.05 0.00 0.36 0.00 0.00 54.97 55.40 1jjx s GLU 101 Cb -0.12 -0.80 -0.02 0.00 0.26 0.00 0.00 34.13 33.45 1jjx s GLU 101 CO 0.20 0.22 -0.14 -0.08 -0.54 0.00 0.00 175.26 174.92 1jjx s THR 102 N -0.35 1.09 -0.06 -1.70 -1.32 -1.02 -4.35 115.64 107.93 1jjx s THR 102 Ca 0.03 -0.83 0.04 0.00 -1.21 0.00 0.00 61.69 59.72 1jjx s THR 102 Cb -0.05 -0.96 0.00 0.00 -1.51 0.00 0.00 72.50 69.99 1jjx s THR 102 CO -0.00 0.12 -0.19 0.54 -2.21 0.00 0.00 174.62 172.88 1jjx s ASN 103 N -0.82 2.39 -0.49 8.08 2.20 -0.88 -0.76 114.94 124.68 1jjx s ASN 103 Ca 0.03 -0.41 -0.15 0.00 -0.94 0.00 0.00 52.86 51.39 1jjx s ASN 103 Cb -0.07 -0.87 0.09 0.00 -2.00 0.00 0.00 41.25 38.40 1jjx s ASN 103 CO 0.01 0.14 0.41 -0.36 -2.94 0.00 0.00 177.10 174.35 1jjx s PHE 104 N 0.23 3.26 -0.69 1.54 0.40 -0.88 -1.99 117.98 119.85 1jjx s PHE 104 Ca -0.10 -1.08 -0.22 0.00 -0.60 0.00 0.00 56.93 54.93 1jjx s PHE 104 Cb -0.14 -3.32 0.08 0.00 0.51 0.00 0.00 43.02 40.14 1jjx s PHE 104 CO 0.04 -0.86 0.98 0.08 0.70 0.00 0.00 175.22 176.16 1jjx s VAL 105 N 1.61 4.36 -0.37 -0.44 1.01 -0.12 -2.30 120.40 124.15 1jjx s VAL 105 Ca 0.04 -0.49 -0.22 0.00 0.00 0.00 0.00 61.98 61.30 1jjx s VAL 105 Cb -0.26 -4.70 0.01 0.00 0.00 0.00 0.00 36.38 31.44 1jjx s VAL 105 CO 0.05 -1.46 0.72 -0.13 0.00 0.00 0.00 175.10 174.27 1jjx s ARG 106 N 3.92 3.68 -0.05 2.72 0.52 -0.15 -0.86 118.95 128.72 1jjx s ARG 106 Ca 0.23 0.15 0.03 0.00 -0.52 0.00 0.00 55.73 55.62 1jjx s ARG 106 Cb -0.16 -3.82 0.00 0.00 0.52 0.00 0.00 34.95 31.49 1jjx s ARG 106 CO 0.08 -0.83 -0.15 -1.83 0.02 0.00 0.00 175.30 172.60 1jjx s GLU 107 N 2.94 1.72 -0.57 3.54 -1.05 -0.81 -0.40 118.70 124.08 1jjx s GLU 107 Ca 0.28 -0.51 -0.28 0.00 -0.15 0.00 0.00 54.97 54.31 1jjx s GLU 107 Cb -0.14 -1.46 0.03 0.00 -0.44 0.00 0.00 34.13 32.13 1jjx s GLU 107 CO 0.16 0.14 1.18 0.42 0.95 0.00 0.00 175.26 178.11 1jjx s ILE 108 N 0.32 4.05 -0.56 1.83 -1.09 -1.26 -0.68 121.20 123.81 1jjx s ILE 108 Ca -0.09 0.92 -0.13 0.00 -2.23 0.00 0.00 60.65 59.12 1jjx s ILE 108 Cb -0.13 -4.71 0.14 0.00 -1.58 0.00 0.00 42.46 36.18 1jjx s ILE 108 CO 0.03 -1.30 0.48 -0.75 -1.23 0.00 0.00 174.94 172.17 1jjx s LYS 109 N 4.87 2.86 -1.10 2.79 2.47 0.20 -4.78 119.74 127.05 1jjx s LYS 109 Ca 0.43 -1.87 -0.17 0.00 -1.56 0.00 0.00 55.97 52.80 1jjx s LYS 109 Cb -0.08 -4.15 -0.02 0.00 -1.46 0.00 0.00 37.83 32.12 1jjx s LYS 109 CO 0.26 -1.27 0.80 -3.47 0.16 0.00 0.00 175.35 171.84 1jjx n ASP 110 N 4.88 -5.64 0.00 1.43 2.03 -1.26 -2.40 116.55 115.59 1jjx n ASP 110 Ca -0.07 -0.93 0.00 0.00 0.52 0.00 0.00 54.79 54.31 1jjx n ASP 110 Cb 0.41 -3.67 0.00 0.00 -0.72 0.00 0.00 41.12 37.14 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 -1.62 0.71 3.17 0.27 0.00 -1.26 -5.03 105.19 101.43 1jjx n GLY 111 Ca -0.09 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.60 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 -0.29 3.07 -0.60 1.61 1.02 -1.01 -4.44 119.74 119.11 1jjx s LYS 112 Ca 0.00 -0.81 -0.26 0.00 0.02 0.00 0.00 55.97 54.92 1jjx s LYS 112 Cb 0.00 -2.57 0.04 0.00 -0.52 0.00 0.00 37.83 34.78 1jjx s LYS 112 CO 0.00 -0.11 1.12 1.41 -0.92 0.00 0.00 175.35 176.85 1jjx s MET 113 N 1.07 3.39 -0.59 1.68 -2.45 0.11 -0.63 119.30 121.87 1jjx s MET 113 Ca -0.01 -0.04 -0.23 0.00 -1.25 0.00 0.00 55.69 54.16 1jjx s MET 113 Cb -0.14 -4.06 0.05 0.00 1.25 0.00 0.00 34.83 31.93 1jjx s MET 113 CO -0.06 -1.70 0.94 0.08 1.05 0.00 0.00 175.02 175.33 1jjx s VAL 114 N 4.71 4.37 -0.50 10.11 1.01 0.14 -0.99 120.40 139.25 1jjx s VAL 114 Ca 0.37 0.02 -0.25 0.00 0.00 0.00 0.00 61.98 62.12 1jjx s VAL 114 Cb -0.10 -4.59 0.03 0.00 0.00 0.00 0.00 36.38 31.73 1jjx s VAL 114 CO 0.21 -1.24 0.93 -0.32 0.00 0.00 0.00 175.10 174.69 1jjx s MET 115 N 3.98 3.44 -0.54 2.72 1.75 -0.20 -1.92 119.30 128.53 1jjx s MET 115 Ca 0.27 -0.03 -0.17 0.00 -1.25 0.00 0.00 55.69 54.52 1jjx s MET 115 Cb -0.14 -3.98 0.11 0.00 2.84 0.00 0.00 34.83 33.66 1jjx s MET 115 CO 0.16 -1.34 0.53 0.99 -0.65 0.00 0.00 175.02 174.70 1jjx s THR 116 N 3.85 5.12 -0.65 10.11 2.01 -0.04 -0.86 115.64 135.19 1jjx s THR 116 Ca 0.34 -1.28 -0.20 0.00 0.31 0.00 0.00 61.69 60.86 1jjx s THR 116 Cb -0.11 -4.33 0.10 0.00 0.01 0.00 0.00 72.50 68.17 1jjx s THR 116 CO 0.23 -0.87 0.83 -0.76 -0.69 0.00 0.00 174.62 173.36 1jjx s LEU 117 N 1.87 5.06 -0.30 4.42 1.02 0.39 -0.95 118.68 130.19 1jjx s LEU 117 Ca 0.05 -1.37 -0.21 0.00 0.02 0.00 0.00 54.13 52.63 1jjx s LEU 117 Cb -0.27 -2.35 -0.01 0.00 0.02 0.00 0.00 46.19 43.58 1jjx s LEU 117 CO 0.05 -1.21 0.64 0.28 0.02 0.00 0.00 176.35 176.13 1jjx s THR 118 N 3.09 4.93 -1.09 5.49 -1.32 -0.84 -1.41 115.64 124.48 1jjx s THR 118 Ca 0.17 0.90 -0.06 0.00 -1.21 0.00 0.00 61.69 61.49 1jjx s THR 118 Cb -0.20 -4.01 0.29 0.00 -1.51 0.00 0.00 72.50 67.08 1jjx s THR 118 CO 0.06 -0.14 1.26 0.33 -2.21 0.00 0.00 174.62 173.92 1jjx n PHE 119 N 5.89 3.96 0.00 9.09 7.35 -0.13 -2.06 117.46 141.55 1jjx n PHE 119 Ca -0.01 -3.36 0.00 0.00 -0.76 0.00 0.00 57.45 53.32 1jjx n PHE 119 Cb 0.49 -1.49 0.00 0.00 0.35 0.00 0.00 39.48 38.83 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 2.06 1.69 0.00 7.13 0.00 -1.26 -1.94 105.19 112.88 1jjx n GLY 120 Ca 0.25 0.38 0.14 0.00 0.00 0.00 0.00 46.02 46.79 1jjx n GLY 120 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 1jjx n ASP 121 N 11.46 0.06 -4.43 1.61 4.64 -1.26 -4.71 116.55 123.93 1jjx n ASP 121 Ca 0.00 0.36 -0.44 0.00 -1.38 0.00 0.00 54.79 53.34 1jjx n ASP 121 Cb 0.00 -0.40 -0.04 0.00 -1.04 0.00 0.00 41.12 39.64 1jjx n ASP 121 CO 0.00 0.00 0.00 -0.69 -0.82 0.00 0.00 177.20 175.69 1jjx s VAL 122 N -2.97 4.50 -0.21 5.18 1.01 -0.82 -5.03 120.40 122.07 1jjx s VAL 122 Ca 0.15 -0.62 -0.03 0.00 0.00 0.00 0.00 61.98 61.48 1jjx s VAL 122 Cb 0.19 -4.62 -0.00 0.00 0.00 0.00 0.00 36.38 31.94 1jjx s VAL 122 CO 0.54 -1.35 -0.08 -0.69 0.00 0.00 0.00 175.10 173.53 1jjx s VAL 123 N 3.55 3.09 -0.16 2.92 1.01 -1.26 -0.96 120.40 128.60 1jjx s VAL 123 Ca 0.19 -0.59 -0.05 0.00 0.00 0.00 0.00 61.98 61.53 1jjx s VAL 123 Cb -0.19 -2.39 -0.03 0.00 0.00 0.00 0.00 36.38 33.76 1jjx s VAL 123 CO 0.08 0.44 0.00 0.00 0.00 0.00 0.00 175.10 175.63 1jjx s ALA 124 N 1.44 3.18 -0.38 5.51 0.00 -0.50 -4.79 121.76 126.22 1jjx s ALA 124 Ca 0.06 -0.79 -0.04 0.00 0.00 0.00 0.00 51.96 51.19 1jjx s ALA 124 Cb -0.14 -1.69 0.09 0.00 0.00 0.00 0.00 23.12 21.38 1jjx s ALA 124 CO -0.05 0.24 0.17 0.08 0.00 0.00 0.00 175.76 176.19 1jjx s VAL 125 N 0.24 3.47 -0.22 0.00 1.01 -0.59 -0.46 120.40 123.85 1jjx s VAL 125 Ca 0.00 -1.71 -0.02 0.00 0.00 0.00 0.00 61.98 60.25 1jjx s VAL 125 Cb -0.13 -3.21 0.01 0.00 0.00 0.00 0.00 36.38 33.05 1jjx s VAL 125 CO 0.02 -0.49 -0.09 -0.13 0.00 0.00 0.00 175.10 174.40 1jjx s ARG 126 N 1.25 3.13 -0.58 2.72 0.52 -0.04 -0.81 118.95 125.14 1jjx s ARG 126 Ca 0.04 -0.77 -0.16 0.00 -0.52 0.00 0.00 55.73 54.31 1jjx s ARG 126 Cb -0.22 -2.89 0.14 0.00 0.52 0.00 0.00 34.95 32.50 1jjx s ARG 126 CO -0.02 -0.26 0.54 -1.01 0.02 0.00 0.00 175.30 174.58 1jjx s HIS 127 N 1.39 3.30 -0.12 -0.53 3.76 -0.02 -1.03 115.29 122.04 1jjx s HIS 127 Ca 0.04 -1.36 -0.15 0.00 -0.15 0.00 0.00 55.06 53.44 1jjx s HIS 127 Cb -0.15 -3.81 -0.05 0.00 1.11 0.00 0.00 32.58 29.69 1jjx s HIS 127 CO -0.06 -1.03 0.37 0.71 -0.85 0.00 0.00 174.74 173.88 1jjx s TYR 128 N 1.47 3.53 0.25 1.40 1.51 -0.16 -0.74 117.35 124.61 1jjx s TYR 128 Ca 0.05 0.76 0.11 0.00 -1.01 0.00 0.00 57.07 56.98 1jjx s TYR 128 Cb -0.27 -2.40 -0.05 0.00 -0.11 0.00 0.00 41.96 39.13 1jjx s TYR 128 CO 0.02 0.29 -0.12 -1.21 -1.11 0.00 0.00 175.55 173.42 1jjx s GLU 129 N 0.24 1.93 -0.58 -0.62 2.02 -0.69 -0.71 118.70 120.29 1jjx s GLU 129 Ca 0.21 -1.55 -0.28 0.00 0.02 0.00 0.00 54.97 53.38 1jjx s GLU 129 Cb -0.14 -1.97 0.01 0.00 0.10 0.00 0.00 34.13 32.12 1jjx s GLU 129 CO 0.08 0.37 1.48 0.15 0.02 0.00 0.00 175.26 177.35 1jjx s LYS 130 N -3.37 3.19 0.00 1.61 1.02 -1.26 -1.56 119.74 119.36 1jjx s LYS 130 Ca 0.29 0.43 0.00 0.00 0.02 0.00 0.00 55.97 56.71 1jjx s LYS 130 Cb -0.06 -4.17 0.00 0.00 -0.52 0.00 0.00 37.83 33.07 1jjx s LYS 130 CO 0.16 -2.08 0.00 0.00 -0.92 0.00 0.00 175.35 172.51