#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 0.39 -0.03 1.45 4.81 -2.03 -2.61 114.58 116.57 1jjx h GLU 2 Ca 0.00 -0.04 0.01 0.00 -0.13 0.00 0.00 59.36 59.20 1jjx h GLU 2 Cb 0.00 -0.08 -0.00 0.00 0.63 0.00 0.00 28.75 29.30 1jjx h GLU 2 CO 0.00 0.34 0.05 0.00 -0.73 0.00 0.00 179.01 178.67 1jjx h ALA 3 N 1.04 1.44 0.00 2.92 0.00 -2.03 -2.68 119.26 119.93 1jjx h ALA 3 Ca 0.10 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.01 1jjx h ALA 3 Cb 0.06 0.00 0.00 0.00 0.00 0.00 0.00 17.79 17.85 1jjx h ALA 3 CO -0.02 -0.07 0.00 0.74 0.00 0.00 0.00 179.25 179.91 1jjx h PHE 4 N 0.00 0.00 -1.15 0.00 0.04 -1.89 -3.46 116.94 110.49 1jjx h PHE 4 Ca 0.02 0.00 -0.44 0.00 2.80 0.00 0.00 57.97 60.35 1jjx h PHE 4 Cb 0.12 0.00 -0.07 0.00 2.20 0.00 0.00 35.95 38.20 1jjx h PHE 4 CO 0.00 0.00 1.09 0.00 -0.60 0.00 0.00 178.31 178.80 1jjx s ALA 6 N 7.94 -1.76 -0.42 0.00 0.00 -0.83 -4.99 121.76 121.69 1jjx s ALA 6 Ca 0.59 0.48 -0.25 0.00 0.00 0.00 0.00 51.96 52.77 1jjx s ALA 6 Cb -0.05 0.53 0.02 0.00 0.00 0.00 0.00 23.12 23.62 1jjx s ALA 6 CO 0.00 -0.92 0.92 0.99 0.00 0.00 0.00 175.76 176.75 1jjx s THR 7 N -3.15 4.53 -0.27 0.00 2.01 -1.26 -1.79 115.64 115.71 1jjx s THR 7 Ca 0.10 0.92 -0.08 0.00 0.31 0.00 0.00 61.69 62.94 1jjx s THR 7 Cb -0.01 -4.38 -0.02 0.00 0.01 0.00 0.00 72.50 68.10 1jjx s THR 7 CO -0.02 -0.70 0.09 0.26 -0.69 0.00 0.00 174.62 173.56 1jjx s TRP 8 N 3.62 3.11 -0.12 4.92 0.52 -0.13 -1.29 118.94 129.56 1jjx s TRP 8 Ca 0.37 -0.49 -0.05 0.00 0.02 0.00 0.00 56.10 55.95 1jjx s TRP 8 Cb -0.11 -2.26 -0.04 0.00 -1.15 0.00 0.00 33.47 29.91 1jjx s TRP 8 CO 0.23 -0.39 0.07 0.15 0.02 0.00 0.00 176.95 177.03 1jjx s LYS 9 N 1.61 3.39 0.07 4.98 1.02 0.20 -0.41 119.74 130.60 1jjx s LYS 9 Ca 0.06 -0.28 -0.31 0.00 0.02 0.00 0.00 55.97 55.46 1jjx s LYS 9 Cb -0.16 -3.05 -0.06 0.00 -0.52 0.00 0.00 37.83 34.04 1jjx s LYS 9 CO 0.04 0.64 1.25 -1.17 -0.92 0.00 0.00 175.35 175.20 1jjx s LEU 10 N -0.67 4.37 -0.22 3.17 1.98 -1.26 -1.33 118.68 124.71 1jjx s LEU 10 Ca 0.12 2.10 0.05 0.00 -2.89 0.00 0.00 54.13 53.51 1jjx s LEU 10 Cb -0.12 -3.58 -0.17 0.00 0.66 0.00 0.00 46.19 42.98 1jjx s LEU 10 CO 0.02 -0.52 -0.14 0.35 -1.89 0.00 0.00 176.35 174.17 1jjx n THR 11 N 3.94 1.31 -3.54 3.68 -2.24 0.23 -4.93 114.28 112.73 1jjx n THR 11 Ca 0.10 -0.57 -0.02 0.00 -2.27 0.00 0.00 64.05 61.29 1jjx n THR 11 Cb 0.45 -1.12 -0.05 0.00 -2.10 0.00 0.00 70.33 67.52 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 -5.99 -0.96 -0.88 3.42 2.47 -1.23 -4.99 114.94 106.78 1jjx s ASN 12 Ca -0.26 1.27 -0.15 0.00 0.42 0.00 0.00 52.86 54.14 1jjx s ASN 12 Cb 0.07 2.05 0.20 0.00 -1.45 0.00 0.00 41.25 42.12 1jjx s ASN 12 CO 0.59 -0.23 0.89 -0.94 -3.72 0.00 0.00 177.10 173.68 1jjx s SER 13 N 2.82 6.76 -0.14 -4.21 1.04 -1.26 -0.93 113.70 117.78 1jjx s SER 13 Ca 0.01 -2.57 -0.28 0.00 0.48 0.00 0.00 55.95 53.59 1jjx s SER 13 Cb -0.13 -2.26 -0.01 0.00 0.10 0.00 0.00 66.02 63.72 1jjx s SER 13 CO -0.18 -0.69 0.93 -1.58 0.98 0.00 0.00 173.24 172.70 1jjx s GLN 14 N 0.79 4.36 -0.06 4.02 -0.44 0.10 -3.88 119.66 124.55 1jjx s GLN 14 Ca 0.23 1.22 0.00 0.00 -2.50 0.00 0.00 55.36 54.31 1jjx s GLN 14 Cb -0.08 -3.56 0.00 0.00 -1.64 0.00 0.00 33.01 27.72 1jjx s GLN 14 CO -0.09 -0.34 0.00 -1.71 0.50 0.00 0.00 175.29 173.65 1jjx n ASN 15 N 5.19 -5.70 0.04 6.67 2.85 -1.26 -0.86 115.26 122.18 1jjx n ASN 15 Ca 0.07 0.01 0.02 0.00 -0.11 0.00 0.00 54.58 54.58 1jjx n ASN 15 Cb 0.49 -3.25 0.38 0.00 1.24 0.00 0.00 39.78 38.64 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 0.45 -0.24 1.20 3.57 -1.92 -2.58 116.94 117.42 1jjx h PHE 16 Ca -0.01 -0.02 0.06 0.00 3.53 0.00 0.00 57.97 61.53 1jjx h PHE 16 Cb 0.92 -0.14 -0.07 0.00 2.79 0.00 0.00 35.95 39.45 1jjx h PHE 16 CO 0.57 0.39 -0.21 0.22 -2.23 0.00 0.00 178.31 177.04 1jjx h ASP 17 N 0.45 -0.69 -0.54 0.41 3.58 -1.92 -0.79 116.42 116.92 1jjx h ASP 17 Ca 0.11 0.13 -0.04 0.00 0.42 0.00 0.00 57.03 57.65 1jjx h ASP 17 Cb 0.16 0.33 -0.02 0.00 1.72 0.00 0.00 39.33 41.52 1jjx h ASP 17 CO -0.01 -0.25 0.18 -0.08 -2.88 0.00 0.00 179.24 176.20 1jjx h GLU 18 N -0.22 0.83 -0.23 0.28 4.81 -1.93 -1.38 114.58 116.74 1jjx h GLU 18 Ca 0.14 -0.17 0.06 0.00 -0.13 0.00 0.00 59.36 59.25 1jjx h GLU 18 Cb 0.43 -0.12 -0.06 0.00 0.63 0.00 0.00 28.75 29.62 1jjx h GLU 18 CO -0.37 0.75 -0.19 -0.92 -0.73 0.00 0.00 179.01 177.55 1jjx h TYR 19 N 0.74 -0.50 -0.17 0.92 3.20 -1.42 -1.04 116.97 118.70 1jjx h TYR 19 Ca 0.18 0.03 0.01 0.00 3.14 0.00 0.00 58.73 62.09 1jjx h TYR 19 Cb 0.26 0.26 -0.02 0.00 1.54 0.00 0.00 36.73 38.77 1jjx h TYR 19 CO 0.01 -0.27 0.07 0.52 -1.64 0.00 0.00 178.16 176.85 1jjx h MET 20 N -0.20 0.15 -0.41 1.82 2.86 -1.11 -0.77 114.93 117.28 1jjx h MET 20 Ca 0.13 -0.01 0.07 0.00 -2.06 0.00 0.00 59.70 57.83 1jjx h MET 20 Cb 0.40 -0.03 -0.06 0.00 0.06 0.00 0.00 31.60 31.96 1jjx h MET 20 CO -0.35 0.10 0.05 -0.22 1.06 0.00 0.00 176.91 177.55 1jjx h LYS 21 N 0.16 0.16 -0.81 1.72 3.11 -1.24 -2.87 116.57 116.80 1jjx h LYS 21 Ca 0.07 -0.01 0.00 0.00 -2.81 0.00 0.00 60.65 57.90 1jjx h LYS 21 Cb 0.03 -0.04 -0.04 0.00 -1.00 0.00 0.00 32.23 31.18 1jjx h LYS 21 CO -0.06 0.11 0.52 0.00 -2.81 0.00 0.00 179.45 177.21 1jjx h ALA 22 N 1.33 1.39 0.00 5.00 0.00 -1.11 -3.18 119.26 122.69 1jjx h ALA 22 Ca 0.20 -0.07 0.00 0.00 0.00 0.00 0.00 54.91 55.04 1jjx h ALA 22 Cb 0.27 -0.33 0.00 0.00 0.00 0.00 0.00 17.79 17.73 1jjx h ALA 22 CO -0.29 0.55 0.00 -0.11 0.00 0.00 0.00 179.25 179.40 1jjx n LEU 23 N -4.40 0.00 -0.79 0.00 7.94 -0.30 -4.94 117.00 114.51 1jjx n LEU 23 Ca 0.09 0.10 0.00 0.00 -1.11 0.00 0.00 56.01 55.09 1jjx n LEU 23 Cb 0.04 -0.10 0.00 0.00 0.53 0.00 0.00 43.42 43.89 1jjx n LEU 23 CO 0.37 -0.04 0.00 0.61 -1.11 0.00 0.00 177.39 177.22 1jjx n GLY 24 N 0.25 0.51 3.72 -3.96 0.00 -1.18 -5.07 105.19 99.46 1jjx n GLY 24 Ca 0.13 -0.42 -0.41 0.00 0.00 0.00 0.00 46.02 45.32 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 -2.70 4.83 -1.28 1.61 -7.23 -1.17 -5.01 120.40 109.45 1jjx s VAL 25 Ca 0.00 1.84 -0.09 0.00 -1.81 0.00 0.00 61.98 61.92 1jjx s VAL 25 Cb 0.00 -4.22 -0.09 0.00 0.56 0.00 0.00 36.38 32.63 1jjx s VAL 25 CO 0.00 0.24 3.00 0.61 -0.31 0.00 0.00 175.10 178.64 1jjx n GLY 26 N 2.76 4.17 5.00 2.32 0.00 -1.26 -4.87 105.19 113.31 1jjx n GLY 26 Ca 0.02 -1.53 0.00 0.00 0.00 0.00 0.00 46.02 44.51 1jjx n GLY 26 CO 0.00 0.00 0.00 0.33 0.00 0.00 0.00 173.32 173.65 1jjx n PHE 27 N 3.08 0.00 -0.15 1.61 7.35 -1.26 -4.59 117.46 123.50 1jjx n PHE 27 Ca 0.70 0.00 -0.04 0.00 -0.76 0.00 0.00 57.45 57.35 1jjx n PHE 27 Cb 0.36 0.00 0.05 0.00 0.35 0.00 0.00 39.48 40.24 1jjx n PHE 27 CO 0.00 0.00 0.00 0.00 -0.76 0.00 0.00 176.76 176.00 1jjx h ALA 28 N 0.00 0.56 -0.26 3.13 0.00 -1.99 -1.61 119.26 119.08 1jjx h ALA 28 Ca 0.00 0.07 -0.05 0.00 0.00 0.00 0.00 54.91 54.93 1jjx h ALA 28 Cb 0.00 0.05 -0.02 0.00 0.00 0.00 0.00 17.79 17.83 1jjx h ALA 28 CO 0.00 -0.24 -0.04 1.15 0.00 0.00 0.00 179.25 180.12 1jjx h THR 29 N 0.32 1.18 0.38 0.00 2.02 -1.83 -0.07 112.91 114.91 1jjx h THR 29 Ca 0.22 -0.75 -0.02 0.00 0.77 0.00 0.00 66.41 66.64 1jjx h THR 29 Cb 0.24 1.03 0.00 0.00 -1.74 0.00 0.00 68.15 67.68 1jjx h THR 29 CO -0.24 0.25 -0.18 -0.09 0.37 0.00 0.00 175.52 175.63 1jjx h ARG 30 N 0.39 -0.49 -0.55 6.66 1.12 -1.85 -0.60 114.38 119.07 1jjx h ARG 30 Ca 0.08 0.03 -0.05 0.00 -1.11 0.00 0.00 59.98 58.93 1jjx h ARG 30 Cb 0.33 0.11 -0.03 0.00 -0.01 0.00 0.00 29.97 30.37 1jjx h ARG 30 CO 0.01 -0.32 0.13 1.96 -3.11 0.00 0.00 179.97 178.64 1jjx h GLN 31 N -0.52 0.85 0.29 0.20 7.50 -1.09 0.26 115.11 122.61 1jjx h GLN 31 Ca -0.05 -0.18 -0.00 0.00 0.50 0.00 0.00 58.65 58.91 1jjx h GLN 31 Cb 0.40 -0.13 -0.02 0.00 0.05 0.00 0.00 27.48 27.78 1jjx h GLN 31 CO 0.09 0.77 -0.40 0.28 -1.50 0.00 0.00 178.83 178.06 1jjx h VAL 32 N 0.82 0.00 -0.89 -0.54 2.07 -1.13 -3.16 116.25 113.42 1jjx h VAL 32 Ca 0.18 0.00 0.19 0.00 0.82 0.00 0.00 66.70 67.89 1jjx h VAL 32 Cb 0.31 0.00 -0.07 0.00 -1.52 0.00 0.00 31.29 30.01 1jjx h VAL 32 CO -0.00 0.00 0.58 1.23 0.02 0.00 0.00 177.57 179.40 1jjx h GLY 33 N -0.72 0.95 0.68 2.17 0.00 -0.68 -1.85 103.07 103.61 1jjx h GLY 33 Ca -0.03 -0.21 -0.04 0.00 0.00 0.00 0.00 47.33 47.04 1jjx h GLY 33 CO -0.11 0.01 -0.09 3.43 0.00 0.00 0.00 176.54 179.79 1jjx h ASN 34 N 0.47 0.26 0.65 0.19 4.21 -1.06 -3.37 115.58 116.92 1jjx h ASN 34 Ca 0.46 -0.47 -0.23 0.00 1.21 0.00 0.00 56.30 57.27 1jjx h ASN 34 Cb 1.05 -0.07 -0.01 0.00 -1.12 0.00 0.00 38.32 38.17 1jjx h ASN 34 CO -0.19 0.67 -1.03 -0.37 -1.29 0.00 0.00 177.43 175.23 1jjx h VAL 35 N -0.16 1.53 -3.78 2.81 -1.51 -1.49 -3.48 116.25 110.17 1jjx h VAL 35 Ca 0.02 -2.89 -0.48 0.00 -1.23 0.00 0.00 66.70 62.11 1jjx h VAL 35 Cb 0.59 2.69 -0.02 0.00 -2.13 0.00 0.00 31.29 32.42 1jjx h VAL 35 CO 0.02 0.84 0.20 0.28 -1.23 0.00 0.00 177.57 177.68 1jjx s THR 36 N -2.94 4.49 -0.69 7.19 -1.32 -0.71 -5.06 115.64 116.59 1jjx s THR 36 Ca -0.03 1.34 -0.08 0.00 -1.21 0.00 0.00 61.69 61.72 1jjx s THR 36 Cb 0.09 -3.77 0.18 0.00 -1.51 0.00 0.00 72.50 67.49 1jjx s THR 36 CO 0.85 -0.02 0.56 -0.54 -2.21 0.00 0.00 174.62 173.25 1jjx s LYS 37 N -2.52 2.96 -0.24 7.08 3.01 -1.26 -4.89 119.74 123.87 1jjx s LYS 37 Ca 0.51 -2.44 -0.29 0.00 -1.01 0.00 0.00 55.97 52.74 1jjx s LYS 37 Cb -0.14 -4.02 0.00 0.00 -1.01 0.00 0.00 37.83 32.67 1jjx s LYS 37 CO 0.19 -1.22 1.17 -1.25 0.51 0.00 0.00 175.35 174.75 1jjx s PRO 38 N 0.14 4.14 -0.20 -1.68 0.04 -1.26 -4.76 135.00 131.42 1jjx s PRO 38 Ca 0.16 1.37 -0.22 0.00 0.04 0.00 0.00 61.00 62.36 1jjx s PRO 38 Cb -0.17 -3.75 -0.02 0.00 0.04 0.00 0.00 34.50 30.60 1jjx s PRO 38 CO -0.05 -0.81 0.67 0.99 0.04 0.00 0.00 177.00 177.84 1jjx s THR 39 N 3.62 4.99 -0.51 1.26 2.01 -0.16 -4.37 115.64 122.47 1jjx s THR 39 Ca 0.50 1.28 -0.15 0.00 0.31 0.00 0.00 61.69 63.63 1jjx s THR 39 Cb -0.17 -3.99 0.11 0.00 0.01 0.00 0.00 72.50 68.47 1jjx s THR 39 CO 0.14 0.08 0.46 -0.69 -0.69 0.00 0.00 174.62 173.92 1jjx s VAL 40 N 2.02 5.15 -0.41 3.82 1.01 0.45 -0.60 120.40 131.84 1jjx s VAL 40 Ca 0.31 -1.38 -0.20 0.00 0.00 0.00 0.00 61.98 60.70 1jjx s VAL 40 Cb -0.16 -4.23 0.02 0.00 0.00 0.00 0.00 36.38 32.01 1jjx s VAL 40 CO 0.10 -0.77 0.59 -0.63 0.00 0.00 0.00 175.10 174.39 1jjx s ILE 41 N 1.60 4.90 -0.26 2.22 1.01 -0.91 -0.96 121.20 128.80 1jjx s ILE 41 Ca 0.03 0.13 -0.10 0.00 0.00 0.00 0.00 60.65 60.72 1jjx s ILE 41 Cb -0.28 -4.13 -0.04 0.00 0.01 0.00 0.00 42.46 38.02 1jjx s ILE 41 CO 0.04 -0.48 0.15 -0.63 0.00 0.00 0.00 174.94 174.01 1jjx s ILE 42 N 2.64 5.02 0.10 2.92 1.01 -0.74 -0.72 121.20 131.42 1jjx s ILE 42 Ca 0.21 0.07 0.01 0.00 0.00 0.00 0.00 60.65 60.94 1jjx s ILE 42 Cb -0.15 -3.37 -0.00 0.00 0.01 0.00 0.00 42.46 38.95 1jjx s ILE 42 CO 0.17 0.30 0.10 -0.24 0.00 0.00 0.00 174.94 175.27 1jjx n SER 43 N 4.82 -0.27 -3.77 3.58 2.88 -0.13 -1.97 113.62 118.76 1jjx n SER 43 Ca -0.15 -1.59 -0.24 0.00 -1.33 0.00 0.00 58.87 55.57 1jjx n SER 43 Cb 0.52 0.57 -0.17 0.00 -0.75 0.00 0.00 64.21 64.37 1jjx n SER 43 CO 0.00 0.00 0.00 -1.10 -1.23 0.00 0.00 175.04 172.71 1jjx s GLN 44 N -2.32 0.63 -0.77 -1.46 -0.21 -1.26 -0.54 119.66 113.73 1jjx s GLN 44 Ca 0.10 0.01 -0.14 0.00 0.02 0.00 0.00 55.36 55.35 1jjx s GLN 44 Cb 0.00 -1.19 0.20 0.00 1.00 0.00 0.00 33.01 33.02 1jjx s GLN 44 CO 0.07 -0.36 0.71 -1.83 -2.12 0.00 0.00 175.29 171.76 1jjx s GLU 45 N 1.95 3.46 0.00 2.91 4.04 -0.55 -4.87 118.70 125.64 1jjx s GLU 45 Ca 0.04 -2.34 0.00 0.00 0.04 0.00 0.00 54.97 52.71 1jjx s GLU 45 Cb -0.13 -4.38 0.00 0.00 0.02 0.00 0.00 34.13 29.64 1jjx s GLU 45 CO -0.06 -1.29 0.00 0.41 -1.84 0.00 0.00 175.26 172.48 1jjx n GLY 46 N 4.16 1.79 0.64 -3.83 0.00 -1.26 -3.56 105.19 103.14 1jjx n GLY 46 Ca 0.09 0.09 0.00 0.00 0.00 0.00 0.00 46.02 46.20 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 3.59 1.48 -4.89 1.61 9.92 -1.26 -5.11 116.55 121.89 1jjx n ASP 47 Ca 0.00 0.00 -0.29 0.00 -0.53 0.00 0.00 54.79 53.97 1jjx n ASP 47 Cb 0.00 0.00 -0.02 0.00 -0.64 0.00 0.00 41.12 40.46 1jjx n ASP 47 CO 0.00 0.00 0.00 -1.59 0.13 0.00 0.00 177.20 175.74 1jjx s LYS 48 N -1.97 3.68 -0.05 -1.24 -2.85 -1.23 -5.01 119.74 111.08 1jjx s LYS 48 Ca 0.00 0.26 -0.19 0.00 -1.00 0.00 0.00 55.97 55.04 1jjx s LYS 48 Cb 0.00 -2.47 -0.05 0.00 -2.06 0.00 0.00 37.83 33.26 1jjx s LYS 48 CO 0.00 0.00 0.53 0.08 0.10 0.00 0.00 175.35 176.07 1jjx s VAL 49 N -2.37 5.04 -0.23 1.79 1.01 -0.10 -1.48 120.40 124.07 1jjx s VAL 49 Ca 0.48 1.10 -0.02 0.00 0.00 0.00 0.00 61.98 63.54 1jjx s VAL 49 Cb -0.10 -3.87 0.01 0.00 0.00 0.00 0.00 36.38 32.42 1jjx s VAL 49 CO 0.34 0.39 -0.07 -0.69 0.00 0.00 0.00 175.10 175.07 1jjx s VAL 50 N 0.06 2.94 -0.46 2.92 1.01 0.30 -1.19 120.40 125.98 1jjx s VAL 50 Ca 0.29 -0.84 -0.18 0.00 0.00 0.00 0.00 61.98 61.25 1jjx s VAL 50 Cb -0.17 -2.41 0.04 0.00 0.00 0.00 0.00 36.38 33.84 1jjx s VAL 50 CO 0.14 0.32 0.54 -0.63 0.00 0.00 0.00 175.10 175.47 1jjx s ILE 51 N 1.37 4.98 0.44 2.22 1.01 0.20 -0.95 121.20 130.47 1jjx s ILE 51 Ca 0.03 -0.39 -0.21 0.00 0.00 0.00 0.00 60.65 60.07 1jjx s ILE 51 Cb -0.15 -4.17 -0.10 0.00 0.01 0.00 0.00 42.46 38.04 1jjx s ILE 51 CO -0.05 -0.61 0.97 -0.13 0.00 0.00 0.00 174.94 175.12 1jjx s ARG 52 N 2.39 4.15 -0.29 2.79 1.81 0.10 -0.45 118.95 129.44 1jjx s ARG 52 Ca 0.14 1.18 -0.00 0.00 -1.72 0.00 0.00 55.73 55.33 1jjx s ARG 52 Cb -0.18 -2.19 0.14 0.00 -0.45 0.00 0.00 34.95 32.27 1jjx s ARG 52 CO 0.13 -0.10 0.31 0.99 -0.68 0.00 0.00 175.30 175.95 1jjx s THR 53 N -2.11 -0.42 -0.33 0.02 2.01 -0.54 -2.14 115.64 112.13 1jjx s THR 53 Ca 0.63 -0.50 0.02 0.00 0.31 0.00 0.00 61.69 62.15 1jjx s THR 53 Cb -0.11 -0.97 0.09 0.00 0.01 0.00 0.00 72.50 71.51 1jjx s THR 53 CO 0.15 -0.46 0.04 -0.76 -0.69 0.00 0.00 174.62 172.90 1jjx s LEU 54 N 2.33 4.49 0.63 4.42 1.43 0.23 -1.66 118.68 130.55 1jjx s LEU 54 Ca 0.10 -1.87 -0.09 0.00 -1.03 0.00 0.00 54.13 51.24 1jjx s LEU 54 Cb -0.14 -1.66 -0.00 0.00 0.03 0.00 0.00 46.19 44.41 1jjx s LEU 54 CO -0.31 -0.36 1.00 -0.55 0.23 0.00 0.00 176.35 176.36 1jjx s SER 55 N 1.17 5.74 0.00 2.29 0.15 -0.64 -0.99 113.70 121.42 1jjx s SER 55 Ca 0.04 1.06 0.00 0.00 0.70 0.00 0.00 55.95 57.76 1jjx s SER 55 Cb -0.20 -2.02 0.00 0.00 -1.71 0.00 0.00 66.02 62.09 1jjx s SER 55 CO -0.06 -1.09 0.00 0.35 1.20 0.00 0.00 173.24 173.64 1jjx n THR 56 N -2.77 0.00 0.02 6.45 -2.24 -1.26 -4.07 114.28 110.41 1jjx n THR 56 Ca 0.05 0.00 0.00 0.00 -2.27 0.00 0.00 64.05 61.83 1jjx n THR 56 Cb 0.56 -0.24 0.00 0.00 -2.10 0.00 0.00 70.33 68.55 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 0.02 -1.02 -3.63 4.78 3.01 -1.26 -5.10 117.46 114.26 1jjx n PHE 57 Ca 0.00 0.08 -0.37 0.00 1.01 0.00 0.00 57.45 58.16 1jjx n PHE 57 Cb 0.00 0.61 -0.11 0.00 -0.01 0.00 0.00 39.48 39.98 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 -1.09 3.97 -1.09 -1.08 -0.14 -1.26 -5.05 119.74 114.01 1jjx s LYS 58 Ca 0.00 -0.31 -0.12 0.00 -1.36 0.00 0.00 55.97 54.18 1jjx s LYS 58 Cb 0.00 -3.60 0.23 0.00 -1.68 0.00 0.00 37.83 32.78 1jjx s LYS 58 CO 0.00 -0.10 1.15 -0.80 -0.76 0.00 0.00 175.35 174.84 1jjx s ASN 59 N 1.51 7.13 0.44 2.83 0.01 -1.26 -1.61 114.94 123.99 1jjx s ASN 59 Ca 0.07 -3.21 -0.10 0.00 -0.71 0.00 0.00 52.86 48.91 1jjx s ASN 59 Cb -0.15 -2.27 -0.06 0.00 0.41 0.00 0.00 41.25 39.18 1jjx s ASN 59 CO 0.08 -0.50 0.81 0.42 -1.51 0.00 0.00 177.10 176.40 1jjx s THR 60 N -0.04 4.78 -0.05 1.60 -4.23 -0.67 -4.94 115.64 112.09 1jjx s THR 60 Ca 0.32 0.62 -0.03 0.00 -1.18 0.00 0.00 61.69 61.43 1jjx s THR 60 Cb -0.08 -3.76 0.03 0.00 1.34 0.00 0.00 72.50 70.03 1jjx s THR 60 CO -0.06 -0.63 0.11 -1.83 -0.54 0.00 0.00 174.62 171.67 1jjx s GLU 61 N -4.10 0.08 -0.29 3.99 -1.05 -1.26 -1.46 118.70 114.61 1jjx s GLU 61 Ca 0.52 0.25 0.00 0.00 -0.15 0.00 0.00 54.97 55.58 1jjx s GLU 61 Cb -0.10 -0.09 0.09 0.00 -0.44 0.00 0.00 34.13 33.59 1jjx s GLU 61 CO 0.35 -0.10 0.06 0.42 0.95 0.00 0.00 175.26 176.93 1jjx s ILE 62 N 0.69 1.21 -0.23 1.83 1.01 0.40 -5.00 121.20 121.10 1jjx s ILE 62 Ca -0.05 -1.46 -0.08 0.00 0.00 0.00 0.00 60.65 59.06 1jjx s ILE 62 Cb -0.07 -1.81 -0.04 0.00 0.01 0.00 0.00 42.46 40.55 1jjx s ILE 62 CO -0.03 -0.52 0.08 -0.94 0.00 0.00 0.00 174.94 173.53 1jjx s SER 63 N 1.47 5.38 -0.09 3.58 1.04 -1.26 -0.62 113.70 123.20 1jjx s SER 63 Ca 0.06 -0.09 -0.12 0.00 0.48 0.00 0.00 55.95 56.29 1jjx s SER 63 Cb -0.18 -1.95 0.03 0.00 0.10 0.00 0.00 66.02 64.02 1jjx s SER 63 CO -0.17 0.04 0.31 0.72 0.98 0.00 0.00 173.24 175.11 1jjx s PHE 64 N 1.20 -0.30 -1.77 5.02 -0.71 -0.33 -4.96 117.98 116.13 1jjx s PHE 64 Ca 0.05 0.69 0.05 0.00 -1.04 0.00 0.00 56.93 56.68 1jjx s PHE 64 Cb -0.14 0.11 0.16 0.00 -1.21 0.00 0.00 43.02 41.94 1jjx s PHE 64 CO 0.04 -0.22 1.07 1.04 -1.34 0.00 0.00 175.22 175.81 1jjx n GLN 65 N 2.53 1.51 -2.17 1.99 6.02 -1.26 -0.92 117.38 125.08 1jjx n GLN 65 Ca -0.15 -0.66 -0.02 0.00 -0.01 0.00 0.00 57.00 56.16 1jjx n GLN 65 Cb 0.57 -1.24 -0.02 0.00 1.02 0.00 0.00 30.24 30.57 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 0.05 -5.39 -0.69 1.08 4.77 -1.26 -4.83 117.00 110.72 1jjx n LEU 66 Ca 0.06 2.02 -0.03 0.00 -0.03 0.00 0.00 56.01 58.02 1jjx n LEU 66 Cb 0.21 -2.75 0.01 0.00 -2.33 0.00 0.00 43.42 38.56 1jjx n LEU 66 CO 0.05 -2.64 0.01 0.61 -1.33 0.00 0.00 177.39 174.08 1jjx n GLY 67 N 1.37 0.54 2.93 -0.72 0.00 -0.19 -5.00 105.19 104.11 1jjx n GLY 67 Ca -0.15 -0.64 -0.18 0.00 0.00 0.00 0.00 46.02 45.06 1jjx n GLY 67 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1jjx s GLU 68 N -4.76 0.57 -0.32 1.61 0.41 -1.26 -5.02 118.70 109.93 1jjx s GLU 68 Ca 0.05 -0.14 -0.21 0.00 -0.41 0.00 0.00 54.97 54.26 1jjx s GLU 68 Cb -0.02 -0.58 -0.00 0.00 -1.78 0.00 0.00 34.13 31.74 1jjx s GLU 68 CO 0.06 0.03 0.67 -2.00 -0.49 0.00 0.00 175.26 173.53 1jjx s GLU 69 N 0.33 3.86 -0.02 1.61 2.12 -1.26 -4.46 118.70 120.89 1jjx s GLU 69 Ca -0.04 0.31 0.06 0.00 0.36 0.00 0.00 54.97 55.66 1jjx s GLU 69 Cb -0.08 -3.75 -0.03 0.00 0.26 0.00 0.00 34.13 30.54 1jjx s GLU 69 CO -0.00 -0.64 -0.19 -0.59 -0.54 0.00 0.00 175.26 173.30 1jjx s PHE 70 N 2.73 2.55 0.18 5.30 -0.71 -0.61 -4.84 117.98 122.60 1jjx s PHE 70 Ca 0.27 -0.27 -0.30 0.00 -1.04 0.00 0.00 56.93 55.59 1jjx s PHE 70 Cb -0.15 -1.55 -0.08 0.00 -1.21 0.00 0.00 43.02 40.04 1jjx s PHE 70 CO 0.13 0.14 1.17 -0.51 -1.34 0.00 0.00 175.22 174.80 1jjx s ASP 71 N -0.87 7.14 -0.25 1.98 1.11 -1.26 -0.38 116.67 124.15 1jjx s ASP 71 Ca 0.12 2.19 -0.02 0.00 0.18 0.00 0.00 52.55 55.02 1jjx s ASP 71 Cb -0.10 -2.61 0.08 0.00 1.07 0.00 0.00 42.92 41.36 1jjx s ASP 71 CO 0.01 -0.32 0.07 -0.70 1.18 0.00 0.00 175.17 175.41 1jjx s GLU 72 N -0.31 0.64 -0.72 8.23 2.12 -0.68 -4.92 118.70 123.05 1jjx s GLU 72 Ca 0.52 -0.68 -0.27 0.00 0.36 0.00 0.00 54.97 54.89 1jjx s GLU 72 Cb -0.32 -1.96 0.03 0.00 0.26 0.00 0.00 34.13 32.14 1jjx s GLU 72 CO 0.36 -0.81 1.28 0.99 -0.54 0.00 0.00 175.26 176.54 1jjx s THR 73 N 1.79 3.74 0.98 -1.70 2.01 -1.26 -0.79 115.64 120.41 1jjx s THR 73 Ca 0.04 0.45 -0.15 0.00 0.31 0.00 0.00 61.69 62.34 1jjx s THR 73 Cb -0.17 -4.89 0.19 0.00 0.01 0.00 0.00 72.50 67.64 1jjx s THR 73 CO -0.18 -1.80 1.21 0.42 -0.69 0.00 0.00 174.62 173.58 1jjx s THR 74 N 5.73 1.92 -1.75 -0.82 -4.23 -0.93 -4.86 115.64 110.70 1jjx s THR 74 Ca 0.36 0.00 0.01 0.00 -1.18 0.00 0.00 61.69 60.89 1jjx s THR 74 Cb -0.08 -2.82 0.03 0.00 1.34 0.00 0.00 72.50 70.97 1jjx s THR 74 CO 0.16 0.00 0.69 0.00 -0.54 0.00 0.00 174.62 174.93 1jjx n ALA 75 N -3.92 1.43 0.37 3.99 0.00 -1.26 -0.89 120.51 120.23 1jjx n ALA 75 Ca 0.11 -0.01 0.10 0.00 0.00 0.00 0.00 53.44 53.65 1jjx n ALA 75 Cb 0.60 -1.02 0.16 0.00 0.00 0.00 0.00 19.45 19.19 1jjx n ALA 75 CO 0.00 0.00 0.00 -3.47 0.00 0.00 0.00 177.50 174.03 1jjx n ASP 76 N -1.13 3.11 -1.80 0.00 2.03 -1.26 -4.67 116.55 112.83 1jjx n ASP 76 Ca 0.01 -1.91 -0.18 0.00 0.52 0.00 0.00 54.79 53.23 1jjx n ASP 76 Cb 0.01 -0.17 -0.04 0.00 -0.72 0.00 0.00 41.12 40.20 1jjx n ASP 76 CO 0.00 0.00 0.00 -0.67 -1.92 0.00 0.00 177.20 174.61 1jjx n ASP 77 N 1.23 -5.26 -4.68 1.67 -0.08 -0.06 -4.93 116.55 104.44 1jjx n ASP 77 Ca 0.16 0.17 -0.39 0.00 -1.51 0.00 0.00 54.79 53.22 1jjx n ASP 77 Cb 0.54 -4.34 -0.06 0.00 2.34 0.00 0.00 41.12 39.60 1jjx n ASP 77 CO 0.00 0.00 0.00 0.00 0.12 0.00 0.00 177.20 177.32 1jjx s ARG 78 N -4.35 4.27 -0.65 -0.67 1.70 -1.26 -4.83 118.95 113.16 1jjx s ARG 78 Ca 0.00 0.60 -0.24 0.00 -0.47 0.00 0.00 55.73 55.62 1jjx s ARG 78 Cb 0.00 -3.52 0.05 0.00 -0.57 0.00 0.00 34.95 30.91 1jjx s ARG 78 CO 0.00 -0.09 1.04 0.54 -1.08 0.00 0.00 175.30 175.70 1jjx s ASN 79 N 1.01 6.22 -0.31 -2.89 2.20 -1.26 -2.20 114.94 117.71 1jjx s ASN 79 Ca 0.29 -0.69 -0.11 0.00 -0.94 0.00 0.00 52.86 51.41 1jjx s ASN 79 Cb -0.16 -2.46 -0.02 0.00 -2.00 0.00 0.00 41.25 36.61 1jjx s ASN 79 CO 0.11 -1.48 0.18 0.00 -2.94 0.00 0.00 177.10 172.97 1jjx s LYS 81 N 1.68 2.64 -0.17 0.00 3.01 0.30 -1.69 119.74 125.51 1jjx s LYS 81 Ca 0.06 1.07 -0.01 0.00 -1.01 0.00 0.00 55.97 56.08 1jjx s LYS 81 Cb -0.17 -4.41 -0.01 0.00 -1.01 0.00 0.00 37.83 32.24 1jjx s LYS 81 CO 0.08 -2.69 -0.11 -1.12 0.51 0.00 0.00 175.35 172.03 1jjx s SER 82 N 8.89 4.00 -0.15 2.83 0.01 0.49 -1.22 113.70 128.55 1jjx s SER 82 Ca 0.80 -0.39 0.01 0.00 1.31 0.00 0.00 55.95 57.68 1jjx s SER 82 Cb -0.17 -1.64 0.02 0.00 0.21 0.00 0.00 66.02 64.44 1jjx s SER 82 CO 0.25 0.08 -0.17 -0.69 0.41 0.00 0.00 173.24 173.12 1jjx s VAL 83 N 0.86 1.76 -0.22 3.43 1.01 -0.24 -1.57 120.40 125.44 1jjx s VAL 83 Ca -0.03 -0.77 -0.05 0.00 0.00 0.00 0.00 61.98 61.13 1jjx s VAL 83 Cb -0.15 -1.61 -0.02 0.00 0.00 0.00 0.00 36.38 34.60 1jjx s VAL 83 CO 0.00 0.49 0.00 -0.69 0.00 0.00 0.00 175.10 174.91 1jjx s VAL 84 N 1.20 3.85 -0.02 2.92 1.01 -1.26 -0.38 120.40 127.73 1jjx s VAL 84 Ca 0.00 -0.34 0.07 0.00 0.00 0.00 0.00 61.98 61.71 1jjx s VAL 84 Cb -0.14 -2.76 -0.02 0.00 0.00 0.00 0.00 36.38 33.45 1jjx s VAL 84 CO -0.08 0.40 -0.22 -0.94 0.00 0.00 0.00 175.10 174.27 1jjx s SER 85 N 1.33 3.41 -0.66 3.32 1.04 -0.59 -1.03 113.70 120.51 1jjx s SER 85 Ca 0.04 -0.40 -0.19 0.00 0.48 0.00 0.00 55.95 55.88 1jjx s SER 85 Cb -0.15 -0.50 0.11 0.00 0.10 0.00 0.00 66.02 65.58 1jjx s SER 85 CO 0.01 0.32 0.81 -0.22 0.98 0.00 0.00 173.24 175.14 1jjx s LEU 86 N -0.79 5.20 -1.22 2.42 2.96 -1.26 -0.85 118.68 125.14 1jjx s LEU 86 Ca 0.11 -1.47 -0.10 0.00 -0.22 0.00 0.00 54.13 52.45 1jjx s LEU 86 Cb -0.10 -2.33 0.19 0.00 0.50 0.00 0.00 46.19 44.45 1jjx s LEU 86 CO 0.00 -1.16 1.65 -0.67 -1.32 0.00 0.00 176.35 174.86 1jjx n ASP 87 N 6.55 5.34 -2.59 3.68 -0.08 0.18 -4.65 116.55 124.98 1jjx n ASP 87 Ca -0.03 -3.11 -0.07 0.00 -1.51 0.00 0.00 54.79 50.07 1jjx n ASP 87 Cb 0.44 -1.47 0.03 0.00 2.34 0.00 0.00 41.12 42.46 1jjx n ASP 87 CO 0.00 0.00 0.00 0.61 0.12 0.00 0.00 177.20 177.93 1jjx n GLY 88 N 2.95 -0.53 3.75 0.27 0.00 -1.26 -3.76 105.19 106.61 1jjx n GLY 88 Ca 0.36 0.26 -0.24 0.00 0.00 0.00 0.00 46.02 46.41 1jjx n GLY 88 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 1jjx n ASP 89 N -2.33 -2.25 -3.51 1.61 2.03 -1.26 -5.04 116.55 105.81 1jjx n ASP 89 Ca -0.03 -0.80 -0.21 0.00 0.52 0.00 0.00 54.79 54.27 1jjx n ASP 89 Cb 0.56 -4.06 -0.13 0.00 -0.72 0.00 0.00 41.12 36.76 1jjx n ASP 89 CO 0.00 0.00 0.00 -0.75 -1.92 0.00 0.00 177.20 174.53 1jjx s LYS 90 N -6.14 0.19 -0.85 -0.67 2.20 -1.25 -4.42 119.74 108.79 1jjx s LYS 90 Ca 0.19 -0.01 -0.24 0.00 -0.36 0.00 0.00 55.97 55.55 1jjx s LYS 90 Cb -0.09 -1.23 0.05 0.00 -1.51 0.00 0.00 37.83 35.05 1jjx s LYS 90 CO 0.81 -0.77 1.29 -0.51 -0.36 0.00 0.00 175.35 175.81 1jjx s LEU 91 N 2.27 3.65 -0.52 5.43 1.43 0.06 -0.65 118.68 130.34 1jjx s LEU 91 Ca 0.07 -1.06 -0.17 0.00 -1.03 0.00 0.00 54.13 51.93 1jjx s LEU 91 Cb -0.16 -2.53 0.09 0.00 0.03 0.00 0.00 46.19 43.62 1jjx s LEU 91 CO -0.18 -1.58 0.56 -0.69 0.23 0.00 0.00 176.35 174.68 1jjx s VAL 92 N 4.91 5.02 -0.13 -1.59 1.01 -0.03 -1.39 120.40 128.20 1jjx s VAL 92 Ca 0.37 -0.95 -0.25 0.00 0.00 0.00 0.00 61.98 61.15 1jjx s VAL 92 Cb -0.06 -4.30 -0.02 0.00 0.00 0.00 0.00 36.38 32.00 1jjx s VAL 92 CO 0.02 -0.83 0.80 -2.28 0.00 0.00 0.00 175.10 172.81 1jjx s HIS 93 N 2.18 3.47 -0.24 5.22 2.46 -0.86 -1.55 115.29 125.98 1jjx s HIS 93 Ca 0.09 1.27 -0.04 0.00 0.47 0.00 0.00 55.06 56.85 1jjx s HIS 93 Cb -0.24 -2.96 0.00 0.00 -0.13 0.00 0.00 32.58 29.26 1jjx s HIS 93 CO 0.07 -0.14 -0.03 0.42 -2.47 0.00 0.00 174.74 172.60 1jjx s ILE 94 N 1.71 3.31 -0.22 0.89 1.01 0.49 -0.89 121.20 127.49 1jjx s ILE 94 Ca 0.38 -0.66 -0.09 0.00 0.00 0.00 0.00 60.65 60.28 1jjx s ILE 94 Cb -0.17 -2.57 -0.04 0.00 0.01 0.00 0.00 42.46 39.68 1jjx s ILE 94 CO 0.15 0.32 0.12 -1.10 0.00 0.00 0.00 174.94 174.43 1jjx s GLN 95 N 1.44 4.01 -0.18 2.79 -0.21 -0.32 -1.07 119.66 126.11 1jjx s GLN 95 Ca 0.04 -0.31 -0.01 0.00 0.02 0.00 0.00 55.36 55.10 1jjx s GLN 95 Cb -0.15 -3.41 -0.00 0.00 1.00 0.00 0.00 33.01 30.45 1jjx s GLN 95 CO -0.03 0.11 -0.11 0.15 -2.12 0.00 0.00 175.29 173.29 1jjx s LYS 96 N 0.86 3.27 -0.16 2.91 1.02 -0.35 -2.28 119.74 125.01 1jjx s LYS 96 Ca 0.06 -0.70 -0.06 0.00 0.02 0.00 0.00 55.97 55.29 1jjx s LYS 96 Cb -0.13 -2.77 0.07 0.00 -0.52 0.00 0.00 37.83 34.48 1jjx s LYS 96 CO 0.03 -0.07 0.35 1.67 -0.92 0.00 0.00 175.35 176.40 1jjx s TRP 97 N 1.08 -0.59 -1.51 3.18 -2.14 -0.44 -0.54 118.94 117.98 1jjx s TRP 97 Ca 0.00 1.22 -0.13 0.00 2.66 0.00 0.00 56.10 59.85 1jjx s TRP 97 Cb -0.15 0.16 0.08 0.00 -3.10 0.00 0.00 33.47 30.46 1jjx s TRP 97 CO -0.03 -0.39 1.01 -0.25 -2.66 0.00 0.00 176.95 174.63 1jjx n ASP 98 N 5.07 -5.09 0.00 -2.66 8.00 -1.26 -1.10 116.55 119.50 1jjx n ASP 98 Ca -0.12 -0.73 0.00 0.00 0.71 0.00 0.00 54.79 54.65 1jjx n ASP 98 Cb 0.51 -4.05 0.00 0.00 -0.02 0.00 0.00 41.12 37.56 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 -1.74 2.78 3.78 0.44 0.00 -1.26 -5.05 105.19 104.15 1jjx n GLY 99 Ca 0.04 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.67 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 -0.05 4.58 -0.06 1.61 1.02 -0.26 -5.09 119.74 121.49 1jjx s LYS 100 Ca 0.00 1.19 0.00 0.00 0.02 0.00 0.00 55.97 57.19 1jjx s LYS 100 Cb 0.00 -3.16 0.02 0.00 -0.52 0.00 0.00 37.83 34.17 1jjx s LYS 100 CO 0.00 0.51 -0.04 -2.00 -0.92 0.00 0.00 175.35 172.90 1jjx s GLU 101 N -1.37 0.84 0.20 1.68 2.12 -1.26 -1.32 118.70 119.59 1jjx s GLU 101 Ca 0.39 -0.06 0.11 0.00 0.36 0.00 0.00 54.97 55.77 1jjx s GLU 101 Cb -0.22 -0.95 -0.04 0.00 0.26 0.00 0.00 34.13 33.17 1jjx s GLU 101 CO 0.26 -0.16 -0.21 -0.08 -0.54 0.00 0.00 175.26 174.53 1jjx s THR 102 N 1.30 2.51 0.06 -1.70 -1.32 -0.97 -4.48 115.64 111.05 1jjx s THR 102 Ca -0.05 -1.99 0.03 0.00 -1.21 0.00 0.00 61.69 58.47 1jjx s THR 102 Cb -0.14 -2.22 -0.03 0.00 -1.51 0.00 0.00 72.50 68.60 1jjx s THR 102 CO -0.02 -0.14 -0.09 0.54 -2.21 0.00 0.00 174.62 172.71 1jjx s ASN 103 N -2.76 1.11 -0.30 8.08 2.20 -0.68 -1.17 114.94 121.43 1jjx s ASN 103 Ca 0.22 -0.67 0.01 0.00 -0.94 0.00 0.00 52.86 51.48 1jjx s ASN 103 Cb -0.08 0.03 0.09 0.00 -2.00 0.00 0.00 41.25 39.29 1jjx s ASN 103 CO 0.11 -0.24 0.04 -0.36 -2.94 0.00 0.00 177.10 173.72 1jjx s PHE 104 N -1.89 2.48 -0.76 1.54 0.40 -0.07 -1.06 117.98 118.62 1jjx s PHE 104 Ca -0.03 -2.09 -0.17 0.00 -0.60 0.00 0.00 56.93 54.04 1jjx s PHE 104 Cb -0.06 -2.02 0.15 0.00 0.51 0.00 0.00 43.02 41.59 1jjx s PHE 104 CO -0.00 -0.86 0.83 0.08 0.70 0.00 0.00 175.22 175.97 1jjx s VAL 105 N 1.35 5.07 -0.16 -0.44 1.01 0.31 -2.02 120.40 125.53 1jjx s VAL 105 Ca 0.06 -1.65 -0.28 0.00 0.00 0.00 0.00 61.98 60.11 1jjx s VAL 105 Cb -0.18 -4.56 -0.01 0.00 0.00 0.00 0.00 36.38 31.63 1jjx s VAL 105 CO -0.15 -1.19 0.94 -0.13 0.00 0.00 0.00 175.10 174.57 1jjx s ARG 106 N 1.83 4.34 -0.09 2.72 0.52 -0.49 -1.58 118.95 126.20 1jjx s ARG 106 Ca 0.19 1.22 -0.04 0.00 -0.52 0.00 0.00 55.73 56.59 1jjx s ARG 106 Cb -0.14 -3.57 0.05 0.00 0.52 0.00 0.00 34.95 31.80 1jjx s ARG 106 CO -0.03 -0.38 0.18 -1.83 0.02 0.00 0.00 175.30 173.26 1jjx s GLU 107 N 2.29 0.08 -0.62 3.54 -1.05 -1.26 -0.76 118.70 120.92 1jjx s GLU 107 Ca 0.43 0.54 -0.28 0.00 -0.15 0.00 0.00 54.97 55.52 1jjx s GLU 107 Cb -0.17 -0.19 0.02 0.00 -0.44 0.00 0.00 34.13 33.35 1jjx s GLU 107 CO 0.13 -0.25 1.33 0.42 0.95 0.00 0.00 175.26 177.84 1jjx s ILE 108 N 1.93 3.81 -0.17 1.83 -1.09 -1.26 -1.23 121.20 125.02 1jjx s ILE 108 Ca -0.02 0.65 -0.01 0.00 -2.23 0.00 0.00 60.65 59.04 1jjx s ILE 108 Cb -0.12 -4.63 0.05 0.00 -1.58 0.00 0.00 42.46 36.18 1jjx s ILE 108 CO -0.07 -1.40 -0.02 -0.75 -1.23 0.00 0.00 174.94 171.48 1jjx s LYS 109 N 5.48 1.14 -1.40 2.79 2.20 0.22 -4.79 119.74 125.39 1jjx s LYS 109 Ca 0.46 -0.46 -0.01 0.00 -0.36 0.00 0.00 55.97 55.59 1jjx s LYS 109 Cb -0.09 -1.97 0.00 0.00 -1.51 0.00 0.00 37.83 34.26 1jjx s LYS 109 CO 0.22 -0.49 0.42 -3.47 -0.36 0.00 0.00 175.35 171.67 1jjx n ASP 110 N 4.94 -0.49 0.00 1.43 -0.08 -1.26 -2.48 116.55 118.61 1jjx n ASP 110 Ca -0.10 -1.02 0.00 0.00 -1.51 0.00 0.00 54.79 52.15 1jjx n ASP 110 Cb 0.47 -3.00 0.00 0.00 2.34 0.00 0.00 41.12 40.94 1jjx n ASP 110 CO 0.00 0.00 0.00 0.61 0.12 0.00 0.00 177.20 177.93 1jjx n GLY 111 N -2.00 1.53 3.85 0.27 0.00 -1.26 -5.03 105.19 102.55 1jjx n GLY 111 Ca -0.30 -0.16 -0.32 0.00 0.00 0.00 0.00 46.02 45.24 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 3.96 -0.73 1.61 1.02 -1.04 -4.84 119.74 119.73 1jjx s LYS 112 Ca 0.00 0.64 -0.24 0.00 0.02 0.00 0.00 55.97 56.39 1jjx s LYS 112 Cb 0.00 -2.42 0.06 0.00 -0.52 0.00 0.00 37.83 34.95 1jjx s LYS 112 CO 0.00 0.12 1.10 1.41 -0.92 0.00 0.00 175.35 177.06 1jjx s MET 113 N -3.15 3.20 -1.14 1.68 -2.45 -0.06 -0.61 119.30 116.77 1jjx s MET 113 Ca 0.54 -0.74 -0.13 0.00 -1.25 0.00 0.00 55.69 54.10 1jjx s MET 113 Cb -0.10 -4.33 0.19 0.00 1.25 0.00 0.00 34.83 31.83 1jjx s MET 113 CO 0.20 -1.94 1.31 0.08 1.05 0.00 0.00 175.02 175.71 1jjx s VAL 114 N 4.53 5.21 -0.37 10.11 1.01 -0.36 -1.33 120.40 139.20 1jjx s VAL 114 Ca 0.28 -2.66 -0.29 0.00 0.00 0.00 0.00 61.98 59.32 1jjx s VAL 114 Cb -0.12 -4.82 0.01 0.00 0.00 0.00 0.00 36.38 31.45 1jjx s VAL 114 CO 0.09 -1.50 1.27 -0.32 0.00 0.00 0.00 175.10 174.64 1jjx s MET 115 N 1.10 3.81 -0.36 2.72 0.00 -0.62 -4.32 119.30 121.63 1jjx s MET 115 Ca 0.38 1.01 -0.15 0.00 0.00 0.00 0.00 55.69 56.93 1jjx s MET 115 Cb -0.05 -3.90 -0.01 0.00 0.00 0.00 0.00 34.83 30.87 1jjx s MET 115 CO -0.03 -1.26 0.32 0.99 0.00 0.00 0.00 175.02 175.04 1jjx s THR 116 N 4.57 5.21 -0.44 10.11 2.01 -0.62 -0.72 115.64 135.76 1jjx s THR 116 Ca 0.54 -0.18 -0.14 0.00 0.31 0.00 0.00 61.69 62.22 1jjx s THR 116 Cb -0.13 -3.83 0.06 0.00 0.01 0.00 0.00 72.50 68.61 1jjx s THR 116 CO 0.26 -0.13 0.34 -0.76 -0.69 0.00 0.00 174.62 173.64 1jjx s LEU 117 N 1.89 5.38 -0.21 4.42 1.02 0.92 -0.53 118.68 131.57 1jjx s LEU 117 Ca 0.09 -1.24 -0.02 0.00 0.02 0.00 0.00 54.13 52.99 1jjx s LEU 117 Cb -0.17 -2.14 0.01 0.00 0.02 0.00 0.00 46.19 43.91 1jjx s LEU 117 CO 0.11 -0.57 -0.10 0.28 0.02 0.00 0.00 176.35 176.09 1jjx s THR 118 N 1.61 2.78 -0.97 5.49 -1.32 -0.23 -0.78 115.64 122.23 1jjx s THR 118 Ca 0.04 -0.78 -0.06 0.00 -1.21 0.00 0.00 61.69 59.68 1jjx s THR 118 Cb -0.23 -2.28 0.24 0.00 -1.51 0.00 0.00 72.50 68.73 1jjx s THR 118 CO 0.07 0.41 0.90 0.12 -2.21 0.00 0.00 174.62 173.91 1jjx s PHE 119 N 1.37 4.02 0.00 9.09 5.36 -0.56 -1.68 117.98 135.58 1jjx s PHE 119 Ca 0.04 -2.79 0.00 0.00 -0.96 0.00 0.00 56.93 53.22 1jjx s PHE 119 Cb -0.14 -3.54 0.00 0.00 -0.34 0.00 0.00 43.02 39.00 1jjx s PHE 119 CO -0.07 -0.85 0.00 0.41 -1.46 0.00 0.00 175.22 173.25 1jjx n GLY 120 N 2.68 1.09 0.07 13.12 0.00 -1.26 -2.41 105.19 118.49 1jjx n GLY 120 Ca 0.21 0.39 0.00 0.00 0.00 0.00 0.00 46.02 46.62 1jjx n GLY 120 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 1jjx n ASP 121 N 4.18 0.35 -4.56 1.61 10.43 -1.26 -4.96 116.55 122.35 1jjx n ASP 121 Ca 0.00 0.15 -0.43 0.00 2.57 0.00 0.00 54.79 57.09 1jjx n ASP 121 Cb 0.00 0.93 -0.05 0.00 1.84 0.00 0.00 41.12 43.84 1jjx n ASP 121 CO 0.00 0.00 0.00 -0.69 -1.07 0.00 0.00 177.20 175.44 1jjx s VAL 122 N -2.96 4.61 -0.29 2.53 1.01 -1.01 -5.02 120.40 119.27 1jjx s VAL 122 Ca -0.06 0.61 -0.03 0.00 0.00 0.00 0.00 61.98 62.50 1jjx s VAL 122 Cb 0.09 -4.34 0.03 0.00 0.00 0.00 0.00 36.38 32.17 1jjx s VAL 122 CO 0.84 -0.70 0.01 -0.69 0.00 0.00 0.00 175.10 174.56 1jjx s VAL 123 N 3.40 3.23 0.22 2.92 1.01 -1.26 -1.50 120.40 128.42 1jjx s VAL 123 Ca 0.32 -1.12 0.05 0.00 0.00 0.00 0.00 61.98 61.24 1jjx s VAL 123 Cb -0.12 -2.75 -0.03 0.00 0.00 0.00 0.00 36.38 33.48 1jjx s VAL 123 CO 0.23 0.01 0.28 0.00 0.00 0.00 0.00 175.10 175.62 1jjx s ALA 124 N 1.34 3.81 -0.20 5.51 0.00 0.04 -4.82 121.76 127.43 1jjx s ALA 124 Ca -0.02 -1.26 -0.01 0.00 0.00 0.00 0.00 51.96 50.67 1jjx s ALA 124 Cb -0.18 -1.58 0.06 0.00 0.00 0.00 0.00 23.12 21.41 1jjx s ALA 124 CO -0.01 0.31 -0.00 0.08 0.00 0.00 0.00 175.76 176.14 1jjx s VAL 125 N -1.97 0.89 -0.45 0.00 1.01 -0.04 -0.05 120.40 119.79 1jjx s VAL 125 Ca 0.33 -0.77 -0.18 0.00 0.00 0.00 0.00 61.98 61.36 1jjx s VAL 125 Cb -0.09 -1.30 0.03 0.00 0.00 0.00 0.00 36.38 35.03 1jjx s VAL 125 CO 0.27 -0.15 0.52 -0.13 0.00 0.00 0.00 175.10 175.62 1jjx s ARG 126 N 1.69 3.13 -0.57 2.72 0.52 0.10 -0.72 118.95 125.83 1jjx s ARG 126 Ca -0.02 -0.74 -0.23 0.00 -0.52 0.00 0.00 55.73 54.22 1jjx s ARG 126 Cb -0.17 -4.00 0.05 0.00 0.52 0.00 0.00 34.95 31.34 1jjx s ARG 126 CO -0.07 -0.98 0.88 -1.01 0.02 0.00 0.00 175.30 174.13 1jjx s HIS 127 N 2.38 2.82 -0.27 -0.53 3.76 -0.11 -1.59 115.29 121.75 1jjx s HIS 127 Ca 0.15 -0.26 -0.10 0.00 -0.15 0.00 0.00 55.06 54.70 1jjx s HIS 127 Cb -0.17 -4.01 -0.04 0.00 1.11 0.00 0.00 32.58 29.46 1jjx s HIS 127 CO 0.14 -1.35 0.16 0.71 -0.85 0.00 0.00 174.74 173.54 1jjx s TYR 128 N 3.69 3.19 0.55 1.40 2.02 -0.44 -0.60 117.35 127.16 1jjx s TYR 128 Ca 0.25 -0.01 -0.05 0.00 -0.37 0.00 0.00 57.07 56.89 1jjx s TYR 128 Cb -0.15 -2.34 -0.00 0.00 -0.40 0.00 0.00 41.96 39.07 1jjx s TYR 128 CO 0.15 -0.20 0.85 -1.83 -1.57 0.00 0.00 175.55 172.96 1jjx s GLU 129 N 1.68 3.10 0.52 -0.62 -1.05 -0.44 -0.89 118.70 120.99 1jjx s GLU 129 Ca 0.07 0.01 -0.19 0.00 -0.15 0.00 0.00 54.97 54.71 1jjx s GLU 129 Cb -0.16 -2.32 -0.07 0.00 -0.44 0.00 0.00 34.13 31.14 1jjx s GLU 129 CO 0.09 -0.54 1.05 0.15 0.95 0.00 0.00 175.26 176.96 1jjx s LYS 130 N -4.89 3.64 0.00 -4.83 1.02 -1.26 -0.63 119.74 112.78 1jjx s LYS 130 Ca 0.52 1.36 0.28 0.00 0.02 0.00 0.00 55.97 58.15 1jjx s LYS 130 Cb -0.10 -2.07 1.12 0.00 -0.52 0.00 0.00 37.83 36.25 1jjx s LYS 130 CO 0.45 -0.56 1.78 0.00 -0.92 0.00 0.00 175.35 176.09