#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1jjx n GLU 2 N 0.00 0.52 0.29 5.55 2.13 -1.26 -3.90 120.64 123.97 1jjx n GLU 2 Ca 0.00 0.30 0.19 0.00 0.66 0.00 0.00 57.16 58.30 1jjx n GLU 2 Cb 0.00 -1.51 0.97 0.00 0.27 0.00 0.00 31.44 31.17 1jjx n GLU 2 CO 0.00 0.00 0.00 0.00 -0.41 0.00 0.00 177.13 176.72 1jjx h ALA 3 N -0.98 1.39 0.00 4.31 0.00 -2.02 -2.15 119.26 119.81 1jjx h ALA 3 Ca -0.08 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.83 1jjx h ALA 3 Cb 0.96 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.75 1jjx h ALA 3 CO -0.05 -0.19 -0.28 0.74 0.00 0.00 0.00 179.25 179.47 1jjx h PHE 4 N 0.00 0.00 -1.66 0.00 0.04 -1.99 -3.47 116.94 109.86 1jjx h PHE 4 Ca 0.03 0.00 -0.47 0.00 2.80 0.00 0.00 57.97 60.33 1jjx h PHE 4 Cb 0.34 0.00 -0.06 0.00 2.20 0.00 0.00 35.95 38.43 1jjx h PHE 4 CO 0.00 0.00 1.16 0.00 -0.60 0.00 0.00 178.31 178.87 1jjx s ALA 6 N 8.06 -2.20 0.20 0.00 0.00 -0.93 -5.01 121.76 121.87 1jjx s ALA 6 Ca 0.58 0.57 -0.24 0.00 0.00 0.00 0.00 51.96 52.87 1jjx s ALA 6 Cb -0.09 0.44 -0.08 0.00 0.00 0.00 0.00 23.12 23.39 1jjx s ALA 6 CO 0.11 -1.06 0.78 0.99 0.00 0.00 0.00 175.76 176.57 1jjx s THR 7 N -2.45 4.40 -0.08 0.00 2.01 -1.26 -1.15 115.64 117.12 1jjx s THR 7 Ca 0.15 1.60 -0.01 0.00 0.31 0.00 0.00 61.69 63.75 1jjx s THR 7 Cb 0.04 -4.05 0.03 0.00 0.01 0.00 0.00 72.50 68.52 1jjx s THR 7 CO -0.03 0.40 -0.03 0.26 -0.69 0.00 0.00 174.62 174.53 1jjx s TRP 8 N -1.30 0.93 -0.26 4.92 0.52 0.06 -0.45 118.94 123.36 1jjx s TRP 8 Ca 0.39 -0.35 -0.06 0.00 0.02 0.00 0.00 56.10 56.10 1jjx s TRP 8 Cb -0.21 -0.93 -0.01 0.00 -1.15 0.00 0.00 33.47 31.18 1jjx s TRP 8 CO 0.25 -0.38 0.05 0.15 0.02 0.00 0.00 176.95 177.04 1jjx s LYS 9 N 1.82 3.37 -0.21 4.98 1.02 0.14 -0.85 119.74 130.02 1jjx s LYS 9 Ca 0.04 -0.66 -0.29 0.00 0.02 0.00 0.00 55.97 55.08 1jjx s LYS 9 Cb -0.12 -3.28 -0.03 0.00 -0.52 0.00 0.00 37.83 33.88 1jjx s LYS 9 CO -0.06 -0.29 1.56 -1.17 -0.92 0.00 0.00 175.35 174.46 1jjx s LEU 10 N 1.54 3.96 -0.21 3.17 0.20 -1.25 -0.95 118.68 125.14 1jjx s LEU 10 Ca 0.05 1.64 -0.20 0.00 0.69 0.00 0.00 54.13 56.31 1jjx s LEU 10 Cb -0.16 -3.53 -0.19 0.00 -0.43 0.00 0.00 46.19 41.88 1jjx s LEU 10 CO 0.02 -1.16 0.20 0.35 -0.29 0.00 0.00 176.35 175.47 1jjx n THR 11 N 6.21 1.55 -3.76 3.68 -2.24 0.32 -4.91 114.28 115.13 1jjx n THR 11 Ca 0.18 -0.08 -0.15 0.00 -2.27 0.00 0.00 64.05 61.73 1jjx n THR 11 Cb 0.45 -2.02 -0.16 0.00 -2.10 0.00 0.00 70.33 66.51 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 -6.89 0.08 -0.64 3.42 2.47 -1.22 -5.00 114.94 107.16 1jjx s ASN 12 Ca -0.29 0.11 -0.09 0.00 0.42 0.00 0.00 52.86 53.01 1jjx s ASN 12 Cb 0.06 -0.01 0.17 0.00 -1.45 0.00 0.00 41.25 40.02 1jjx s ASN 12 CO 0.60 -0.14 0.51 -0.94 -3.72 0.00 0.00 177.10 173.41 1jjx s SER 13 N 1.17 5.90 -0.02 -4.21 1.04 -1.26 -0.90 113.70 115.41 1jjx s SER 13 Ca -0.08 -2.47 -0.30 0.00 0.48 0.00 0.00 55.95 53.58 1jjx s SER 13 Cb -0.13 -2.03 -0.05 0.00 0.10 0.00 0.00 66.02 63.92 1jjx s SER 13 CO -0.04 -0.55 1.35 -1.58 0.98 0.00 0.00 173.24 173.40 1jjx s GLN 14 N 0.52 4.30 -1.15 4.02 2.00 0.43 -4.10 119.66 125.67 1jjx s GLN 14 Ca 0.13 1.88 0.00 0.00 -2.00 0.00 0.00 55.36 55.37 1jjx s GLN 14 Cb -0.19 -3.59 0.00 0.00 0.80 0.00 0.00 33.01 30.03 1jjx s GLN 14 CO -0.04 -0.55 0.00 -1.71 -0.50 0.00 0.00 175.29 172.49 1jjx n ASN 15 N 5.42 -3.89 -0.07 6.67 2.85 -1.26 -1.16 115.26 123.81 1jjx n ASN 15 Ca 0.13 0.21 -0.14 0.00 -0.11 0.00 0.00 54.58 54.67 1jjx n ASN 15 Cb 0.44 -3.36 -0.06 0.00 1.24 0.00 0.00 39.78 38.04 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 0.67 -0.60 1.20 3.57 -1.92 -2.79 116.94 117.07 1jjx h PHE 16 Ca -0.30 -0.22 0.12 0.00 3.53 0.00 0.00 57.97 61.11 1jjx h PHE 16 Cb 1.15 -0.13 -0.10 0.00 2.79 0.00 0.00 35.95 39.65 1jjx h PHE 16 CO 0.63 0.93 -0.03 0.22 -2.23 0.00 0.00 178.31 177.82 1jjx h ASP 17 N 0.22 -0.33 -0.01 0.41 3.58 -1.91 0.36 116.42 118.75 1jjx h ASP 17 Ca 0.02 0.16 0.00 0.00 0.42 0.00 0.00 57.03 57.63 1jjx h ASP 17 Cb 0.84 0.29 -0.00 0.00 1.72 0.00 0.00 39.33 42.18 1jjx h ASP 17 CO 0.06 -0.13 -0.01 -0.08 -2.88 0.00 0.00 179.24 176.21 1jjx h GLU 18 N 0.09 -0.01 -0.57 0.28 4.81 -1.98 -1.13 114.58 116.07 1jjx h GLU 18 Ca 0.31 0.00 0.12 0.00 -0.13 0.00 0.00 59.36 59.66 1jjx h GLU 18 Cb 0.50 0.00 -0.10 0.00 0.63 0.00 0.00 28.75 29.78 1jjx h GLU 18 CO -0.54 -0.01 -0.09 -0.92 -0.73 0.00 0.00 179.01 176.73 1jjx h TYR 19 N -0.01 -0.20 -0.37 0.92 3.20 -1.34 -2.14 116.97 117.02 1jjx h TYR 19 Ca 0.01 0.05 0.00 0.00 3.14 0.00 0.00 58.73 61.93 1jjx h TYR 19 Cb 0.02 0.18 -0.02 0.00 1.54 0.00 0.00 36.73 38.45 1jjx h TYR 19 CO -0.09 -0.21 0.24 0.52 -1.64 0.00 0.00 178.16 176.99 1jjx h MET 20 N 0.04 0.50 -0.49 1.82 2.86 -0.80 0.15 114.93 119.01 1jjx h MET 20 Ca 0.28 -0.03 0.07 0.00 -2.06 0.00 0.00 59.70 57.95 1jjx h MET 20 Cb 0.44 -0.11 -0.06 0.00 0.06 0.00 0.00 31.60 31.93 1jjx h MET 20 CO -0.55 0.34 0.17 0.87 1.06 0.00 0.00 176.91 178.80 1jjx h LYS 21 N 0.50 0.34 -0.57 1.72 1.57 -1.14 -2.78 116.57 116.21 1jjx h LYS 21 Ca 0.14 -0.02 -0.05 0.00 -1.87 0.00 0.00 60.65 58.85 1jjx h LYS 21 Cb -0.05 -0.08 -0.03 0.00 0.08 0.00 0.00 32.23 32.16 1jjx h LYS 21 CO -0.03 0.22 0.15 0.00 -0.57 0.00 0.00 179.45 179.23 1jjx h ALA 22 N 1.32 1.20 0.00 3.86 0.00 -1.26 -3.23 119.26 121.15 1jjx h ALA 22 Ca 0.23 -0.20 -0.01 0.00 0.00 0.00 0.00 54.91 54.93 1jjx h ALA 22 Cb 0.24 -0.23 -0.00 0.00 0.00 0.00 0.00 17.79 17.80 1jjx h ALA 22 CO -0.24 0.56 -0.06 1.25 0.00 0.00 0.00 179.25 180.75 1jjx h LEU 23 N 0.84 0.00 -1.61 0.00 5.85 -0.84 -3.48 115.31 116.07 1jjx h LEU 23 Ca 0.19 0.00 0.00 0.00 0.84 0.00 0.00 57.88 58.91 1jjx h LEU 23 Cb 0.28 0.00 0.00 0.00 0.37 0.00 0.00 40.66 41.31 1jjx h LEU 23 CO -0.00 0.06 0.00 0.61 -0.34 0.00 0.00 178.44 178.77 1jjx n GLY 24 N -0.30 0.21 3.87 3.75 0.00 -1.06 -5.08 105.19 106.57 1jjx n GLY 24 Ca -0.01 -0.45 -0.36 0.00 0.00 0.00 0.00 46.02 45.20 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 -2.47 5.29 -0.21 1.61 -7.23 -1.14 -5.02 120.40 111.24 1jjx s VAL 25 Ca 0.00 0.38 -0.04 0.00 -1.81 0.00 0.00 61.98 60.51 1jjx s VAL 25 Cb 0.00 -3.55 -0.08 0.00 0.56 0.00 0.00 36.38 33.31 1jjx s VAL 25 CO 0.00 0.51 3.03 0.61 -0.31 0.00 0.00 175.10 178.94 1jjx n GLY 26 N 1.61 3.59 5.00 2.32 0.00 -1.26 -4.94 105.19 111.51 1jjx n GLY 26 Ca -0.15 -1.37 0.00 0.00 0.00 0.00 0.00 46.02 44.50 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 1.60 0.00 -0.26 1.61 7.35 -1.26 -4.46 117.46 122.04 1jjx n PHE 27 Ca 0.41 0.00 0.05 0.00 -0.76 0.00 0.00 57.45 57.15 1jjx n PHE 27 Cb 0.71 0.00 0.18 0.00 0.35 0.00 0.00 39.48 40.73 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 1.07 -0.31 3.13 0.00 -2.00 -1.71 119.26 119.45 1jjx h ALA 28 Ca 0.00 0.10 -0.09 0.00 0.00 0.00 0.00 54.91 54.92 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 -0.17 -0.19 1.15 0.00 0.00 0.00 179.25 180.05 1jjx h THR 29 N 0.49 1.25 -0.57 0.00 2.02 -1.85 -1.12 112.91 113.14 1jjx h THR 29 Ca 0.41 -1.18 -0.09 0.00 0.77 0.00 0.00 66.41 66.32 1jjx h THR 29 Cb 0.59 1.22 -0.02 0.00 -1.74 0.00 0.00 68.15 68.20 1jjx h THR 29 CO -0.37 0.38 0.01 0.08 0.37 0.00 0.00 175.52 175.99 1jjx h ARG 30 N 0.50 1.00 -0.71 6.66 0.11 -1.86 0.13 114.38 120.20 1jjx h ARG 30 Ca 0.08 -0.31 0.01 0.00 0.10 0.00 0.00 59.98 59.85 1jjx h ARG 30 Cb 0.61 -0.09 -0.04 0.00 1.11 0.00 0.00 29.97 31.56 1jjx h ARG 30 CO 0.04 0.99 0.47 1.96 0.10 0.00 0.00 179.97 183.53 1jjx h GLN 31 N 0.89 0.94 0.67 0.08 1.08 -1.20 -2.50 115.11 115.07 1jjx h GLN 31 Ca 0.16 -0.06 -0.03 0.00 -1.45 0.00 0.00 58.65 57.27 1jjx h GLN 31 Cb 0.54 -0.21 0.01 0.00 -0.05 0.00 0.00 27.48 27.76 1jjx h GLN 31 CO 0.03 0.63 -0.32 0.28 -0.95 0.00 0.00 178.83 178.49 1jjx h VAL 32 N 0.97 0.00 -0.11 -0.54 2.07 -1.27 -3.34 116.25 114.02 1jjx h VAL 32 Ca 0.26 -0.26 0.03 0.00 0.82 0.00 0.00 66.70 67.55 1jjx h VAL 32 Cb -0.10 0.00 -0.00 0.00 -1.52 0.00 0.00 31.29 29.66 1jjx h VAL 32 CO -0.06 0.00 0.12 1.23 0.02 0.00 0.00 177.57 178.88 1jjx h GLY 33 N -1.17 0.00 1.28 2.17 0.00 -0.78 -1.10 103.07 103.47 1jjx h GLY 33 Ca -0.09 0.00 -0.22 0.00 0.00 0.00 0.00 47.33 47.02 1jjx h GLY 33 CO 0.15 0.00 -0.79 3.43 0.00 0.00 0.00 176.54 179.33 1jjx h ASN 34 N 0.00 0.84 0.49 0.19 2.35 -1.63 -3.37 115.58 114.45 1jjx h ASN 34 Ca 0.05 -0.56 -0.23 0.00 -0.55 0.00 0.00 56.30 55.01 1jjx h ASN 34 Cb 0.28 -0.25 -0.00 0.00 0.05 0.00 0.00 38.32 38.40 1jjx h ASN 34 CO -0.00 1.35 -1.01 -0.37 -1.65 0.00 0.00 177.43 175.75 1jjx h VAL 35 N 0.47 1.46 -3.38 2.81 -1.51 -1.54 -3.47 116.25 111.09 1jjx h VAL 35 Ca -0.05 -2.67 -0.58 0.00 -1.23 0.00 0.00 66.70 62.16 1jjx h VAL 35 Cb 1.41 2.58 -0.08 0.00 -2.13 0.00 0.00 31.29 33.07 1jjx h VAL 35 CO 0.16 0.79 -0.04 0.28 -1.23 0.00 0.00 177.57 177.52 1jjx s THR 36 N -3.08 5.12 -0.68 7.19 -1.32 -0.47 -5.06 115.64 117.35 1jjx s THR 36 Ca -0.04 1.06 -0.14 0.00 -1.21 0.00 0.00 61.69 61.35 1jjx s THR 36 Cb 0.09 -3.87 0.17 0.00 -1.51 0.00 0.00 72.50 67.38 1jjx s THR 36 CO 0.86 0.24 0.62 -0.54 -2.21 0.00 0.00 174.62 173.59 1jjx s LYS 37 N 1.11 3.23 0.43 7.08 3.01 -1.26 -4.82 119.74 128.51 1jjx s LYS 37 Ca 0.27 -2.11 -0.24 0.00 -1.01 0.00 0.00 55.97 52.89 1jjx s LYS 37 Cb -0.16 -4.32 -0.08 0.00 -1.01 0.00 0.00 37.83 32.27 1jjx s LYS 37 CO 0.11 -1.30 1.18 -1.25 0.51 0.00 0.00 175.35 174.61 1jjx s PRO 38 N 0.83 3.91 -0.43 -1.68 0.04 -1.26 -4.65 135.00 131.76 1jjx s PRO 38 Ca 0.11 1.84 -0.24 0.00 0.04 0.00 0.00 61.00 62.75 1jjx s PRO 38 Cb -0.20 -2.57 0.02 0.00 0.04 0.00 0.00 34.50 31.80 1jjx s PRO 38 CO -0.03 -0.44 0.84 0.99 0.04 0.00 0.00 177.00 178.40 1jjx s THR 39 N -1.45 4.61 -0.51 1.26 2.01 0.02 -3.86 115.64 117.72 1jjx s THR 39 Ca 0.60 0.69 -0.18 0.00 0.31 0.00 0.00 61.69 63.11 1jjx s THR 39 Cb -0.31 -4.33 0.07 0.00 0.01 0.00 0.00 72.50 67.94 1jjx s THR 39 CO 0.38 -0.67 0.58 -0.69 -0.69 0.00 0.00 174.62 173.53 1jjx s VAL 40 N 3.40 4.96 -0.52 3.82 1.01 -0.02 -1.10 120.40 131.93 1jjx s VAL 40 Ca 0.33 -0.68 -0.19 0.00 0.00 0.00 0.00 61.98 61.45 1jjx s VAL 40 Cb -0.12 -4.28 0.07 0.00 0.00 0.00 0.00 36.38 32.06 1jjx s VAL 40 CO 0.22 -0.78 0.63 -0.63 0.00 0.00 0.00 175.10 174.54 1jjx s ILE 41 N 2.40 4.89 -0.35 2.22 1.01 0.21 -0.76 121.20 130.82 1jjx s ILE 41 Ca 0.12 -0.67 -0.20 0.00 0.00 0.00 0.00 60.65 59.90 1jjx s ILE 41 Cb -0.21 -4.33 0.00 0.00 0.01 0.00 0.00 42.46 37.93 1jjx s ILE 41 CO 0.10 -0.87 0.62 -0.63 0.00 0.00 0.00 174.94 174.16 1jjx s ILE 42 N 2.56 4.91 -0.08 2.92 1.01 -0.30 -0.91 121.20 131.32 1jjx s ILE 42 Ca 0.13 0.57 0.02 0.00 0.00 0.00 0.00 60.65 61.38 1jjx s ILE 42 Cb -0.21 -4.05 0.01 0.00 0.01 0.00 0.00 42.46 38.22 1jjx s ILE 42 CO 0.10 -0.28 -0.12 -0.94 0.00 0.00 0.00 174.94 173.70 1jjx s SER 43 N 1.77 1.94 -0.15 3.58 1.04 -0.43 -2.20 113.70 119.26 1jjx s SER 43 Ca 0.24 -0.32 -0.24 0.00 0.48 0.00 0.00 55.95 56.11 1jjx s SER 43 Cb -0.15 -0.87 -0.02 0.00 0.10 0.00 0.00 66.02 65.08 1jjx s SER 43 CO 0.14 0.01 0.76 -1.10 0.98 0.00 0.00 173.24 174.04 1jjx s GLN 44 N 0.85 4.32 -0.40 4.02 -0.21 -1.26 -0.22 119.66 126.75 1jjx s GLN 44 Ca -0.11 0.91 0.01 0.00 0.02 0.00 0.00 55.36 56.19 1jjx s GLN 44 Cb -0.15 -3.54 0.14 0.00 1.00 0.00 0.00 33.01 30.45 1jjx s GLN 44 CO 0.01 -0.21 0.22 -1.21 -2.12 0.00 0.00 175.29 171.98 1jjx s GLU 45 N 1.77 1.01 0.00 2.91 0.41 -0.55 -4.97 118.70 119.27 1jjx s GLU 45 Ca 0.36 -1.74 0.00 0.00 -0.41 0.00 0.00 54.97 53.19 1jjx s GLU 45 Cb -0.17 -1.96 0.00 0.00 -1.78 0.00 0.00 34.13 30.22 1jjx s GLU 45 CO 0.14 -1.17 0.00 0.41 -0.49 0.00 0.00 175.26 174.14 1jjx n GLY 46 N 3.76 2.12 1.08 -1.39 0.00 -1.26 -3.46 105.19 106.05 1jjx n GLY 46 Ca 0.09 -0.01 0.00 0.00 0.00 0.00 0.00 46.02 46.10 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 3.95 0.55 -4.92 1.61 10.43 -1.26 -5.15 116.55 121.77 1jjx n ASP 47 Ca 0.00 0.00 -0.26 0.00 2.57 0.00 0.00 54.79 57.10 1jjx n ASP 47 Cb 0.00 0.00 0.01 0.00 1.84 0.00 0.00 41.12 42.97 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 -1.83 3.34 -0.21 -1.24 -2.85 -1.22 -4.98 119.74 110.75 1jjx s LYS 48 Ca 0.00 0.03 -0.15 0.00 -1.00 0.00 0.00 55.97 54.85 1jjx s LYS 48 Cb 0.00 -2.40 -0.04 0.00 -2.06 0.00 0.00 37.83 33.33 1jjx s LYS 48 CO 0.00 -0.29 0.38 0.08 0.10 0.00 0.00 175.35 175.61 1jjx s VAL 49 N -2.74 5.21 -0.29 1.79 1.01 -0.13 -1.48 120.40 123.76 1jjx s VAL 49 Ca 0.48 0.66 0.03 0.00 0.00 0.00 0.00 61.98 63.15 1jjx s VAL 49 Cb -0.10 -3.71 0.08 0.00 0.00 0.00 0.00 36.38 32.65 1jjx s VAL 49 CO 0.43 0.25 -0.04 -0.69 0.00 0.00 0.00 175.10 175.05 1jjx s VAL 50 N 1.34 2.20 -0.25 2.92 1.01 0.70 -1.47 120.40 126.86 1jjx s VAL 50 Ca 0.18 -1.92 -0.09 0.00 0.00 0.00 0.00 61.98 60.15 1jjx s VAL 50 Cb -0.15 -2.44 -0.04 0.00 0.00 0.00 0.00 36.38 33.76 1jjx s VAL 50 CO 0.08 -0.26 0.11 -0.63 0.00 0.00 0.00 175.10 174.39 1jjx s ILE 51 N 1.02 4.74 -0.34 2.22 1.01 -0.25 -1.31 121.20 128.30 1jjx s ILE 51 Ca -0.01 -0.03 -0.11 0.00 0.00 0.00 0.00 60.65 60.51 1jjx s ILE 51 Cb -0.20 -3.22 0.00 0.00 0.01 0.00 0.00 42.46 39.06 1jjx s ILE 51 CO -0.06 0.33 0.19 -0.13 0.00 0.00 0.00 174.94 175.27 1jjx s ARG 52 N 1.42 3.21 -0.54 2.79 0.52 -0.08 -1.21 118.95 125.06 1jjx s ARG 52 Ca 0.06 -0.82 -0.19 0.00 -0.52 0.00 0.00 55.73 54.26 1jjx s ARG 52 Cb -0.15 -3.66 0.08 0.00 0.52 0.00 0.00 34.95 31.74 1jjx s ARG 52 CO 0.05 -0.51 0.65 0.99 0.02 0.00 0.00 175.30 176.50 1jjx s THR 53 N 1.62 4.86 -0.41 0.02 2.01 0.04 -0.62 115.64 123.16 1jjx s THR 53 Ca 0.04 -0.70 -0.04 0.00 0.31 0.00 0.00 61.69 61.30 1jjx s THR 53 Cb -0.18 -4.37 0.10 0.00 0.01 0.00 0.00 72.50 68.07 1jjx s THR 53 CO 0.07 -0.92 0.20 -0.76 -0.69 0.00 0.00 174.62 172.52 1jjx s LEU 54 N 2.62 5.16 0.40 4.42 1.43 -0.26 -2.68 118.68 129.77 1jjx s LEU 54 Ca 0.13 -1.89 -0.08 0.00 -1.03 0.00 0.00 54.13 51.26 1jjx s LEU 54 Cb -0.21 -1.85 -0.06 0.00 0.03 0.00 0.00 46.19 44.10 1jjx s LEU 54 CO 0.10 -0.53 0.74 -0.55 0.23 0.00 0.00 176.35 176.33 1jjx s SER 55 N 1.88 6.45 0.00 2.29 0.15 -1.19 -0.80 113.70 122.48 1jjx s SER 55 Ca 0.06 1.02 0.00 0.00 0.70 0.00 0.00 55.95 57.73 1jjx s SER 55 Cb -0.23 -2.28 0.00 0.00 -1.71 0.00 0.00 66.02 61.81 1jjx s SER 55 CO -0.03 -0.41 0.55 1.07 1.20 0.00 0.00 173.24 175.63 1jjx n THR 56 N -1.47 0.55 0.16 6.45 5.66 -1.26 -3.87 114.28 120.51 1jjx n THR 56 Ca 0.01 -0.08 0.00 0.00 -3.05 0.00 0.00 64.05 60.93 1jjx n THR 56 Cb 0.54 -0.91 0.00 0.00 -1.55 0.00 0.00 70.33 68.41 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 1.24 -3.36 -4.33 1.09 3.72 -1.26 -5.12 117.46 109.43 1jjx n PHE 57 Ca 0.00 0.92 -0.31 0.00 -0.05 0.00 0.00 57.45 58.01 1jjx n PHE 57 Cb 0.19 2.15 -0.16 0.00 -0.94 0.00 0.00 39.48 40.72 1jjx n PHE 57 CO 0.00 0.00 0.00 0.21 -0.05 0.00 0.00 176.76 176.92 1jjx s LYS 58 N -1.81 2.63 -0.34 -1.08 2.36 -1.25 -5.11 119.74 115.14 1jjx s LYS 58 Ca 0.00 -0.70 -0.25 0.00 -2.55 0.00 0.00 55.97 52.47 1jjx s LYS 58 Cb 0.00 -2.24 0.01 0.00 -1.05 0.00 0.00 37.83 34.55 1jjx s LYS 58 CO 0.00 -0.13 0.89 1.21 1.55 0.00 0.00 175.35 178.88 1jjx s ASN 59 N 1.13 6.71 0.03 1.43 2.47 -1.26 -3.19 114.94 122.25 1jjx s ASN 59 Ca -0.01 0.67 0.04 0.00 0.42 0.00 0.00 52.86 53.97 1jjx s ASN 59 Cb -0.14 -2.45 -0.02 0.00 -1.45 0.00 0.00 41.25 37.19 1jjx s ASN 59 CO -0.06 -0.77 -0.12 0.28 -3.72 0.00 0.00 177.10 172.71 1jjx s THR 60 N 3.30 0.90 -0.02 -5.21 -1.32 -1.09 -5.07 115.64 107.12 1jjx s THR 60 Ca 0.37 -0.84 -0.16 0.00 -1.21 0.00 0.00 61.69 59.84 1jjx s THR 60 Cb -0.13 -0.82 0.03 0.00 -1.51 0.00 0.00 72.50 70.07 1jjx s THR 60 CO 0.16 -0.01 0.35 -1.83 -2.21 0.00 0.00 174.62 171.07 1jjx s GLU 61 N -0.96 0.70 -0.07 7.08 1.03 -1.26 -0.78 118.70 124.44 1jjx s GLU 61 Ca 0.00 -0.14 0.03 0.00 0.03 0.00 0.00 54.97 54.89 1jjx s GLU 61 Cb -0.07 0.31 0.01 0.00 -0.80 0.00 0.00 34.13 33.58 1jjx s GLU 61 CO 0.01 -0.20 -0.17 0.96 -1.33 0.00 0.00 175.26 174.54 1jjx s ILE 62 N -1.29 1.46 -0.21 1.83 -4.36 -0.35 -5.01 121.20 113.27 1jjx s ILE 62 Ca -0.13 -0.68 0.01 0.00 -0.26 0.00 0.00 60.65 59.59 1jjx s ILE 62 Cb -0.05 -1.29 0.04 0.00 1.25 0.00 0.00 42.46 42.41 1jjx s ILE 62 CO 0.05 0.43 -0.13 -0.94 0.24 0.00 0.00 174.94 174.59 1jjx s SER 63 N 0.45 3.62 -0.05 4.36 1.04 -1.26 -1.09 113.70 120.77 1jjx s SER 63 Ca -0.14 -0.97 -0.08 0.00 0.48 0.00 0.00 55.95 55.24 1jjx s SER 63 Cb -0.16 -1.37 0.01 0.00 0.10 0.00 0.00 66.02 64.61 1jjx s SER 63 CO 0.05 -0.13 0.19 0.72 0.98 0.00 0.00 173.24 175.05 1jjx s PHE 64 N 1.30 -0.14 -0.32 5.02 -0.71 -0.54 -4.98 117.98 117.60 1jjx s PHE 64 Ca -0.02 0.32 0.11 0.00 -1.04 0.00 0.00 56.93 56.30 1jjx s PHE 64 Cb -0.17 0.04 0.74 0.00 -1.21 0.00 0.00 43.02 42.43 1jjx s PHE 64 CO -0.08 -0.18 1.72 1.04 -1.34 0.00 0.00 175.22 176.38 1jjx n GLN 65 N 2.41 4.10 -1.74 1.99 6.02 -1.26 -0.96 117.38 127.94 1jjx n GLN 65 Ca -0.16 -2.94 0.00 0.00 -0.01 0.00 0.00 57.00 53.88 1jjx n GLN 65 Cb 0.58 -2.20 0.00 0.00 1.02 0.00 0.00 30.24 29.63 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 0.20 -4.63 0.00 1.08 4.77 -1.26 -4.70 117.00 112.46 1jjx n LEU 66 Ca 0.33 1.64 0.00 0.00 -0.03 0.00 0.00 56.01 57.96 1jjx n LEU 66 Cb 1.26 -2.28 0.00 0.00 -2.33 0.00 0.00 43.42 40.07 1jjx n LEU 66 CO 0.37 -1.62 0.00 0.61 -1.33 0.00 0.00 177.39 175.42 1jjx n GLY 67 N 1.05 2.42 3.69 -0.72 0.00 -0.26 -5.01 105.19 106.35 1jjx n GLY 67 Ca 0.00 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.60 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 -0.00 4.39 -0.10 1.61 -6.30 -1.26 -4.88 118.70 112.16 1jjx s GLU 68 Ca 0.00 1.16 -0.29 0.00 -2.50 0.00 0.00 54.97 53.34 1jjx s GLU 68 Cb 0.00 -3.53 -0.02 0.00 0.00 0.00 0.00 34.13 30.58 1jjx s GLU 68 CO 0.00 -0.23 0.96 -2.00 0.02 0.00 0.00 175.26 174.02 1jjx s GLU 69 N 1.76 4.43 -0.01 4.30 2.12 -1.26 -4.39 118.70 125.64 1jjx s GLU 69 Ca 0.43 1.32 0.01 0.00 0.36 0.00 0.00 54.97 57.09 1jjx s GLU 69 Cb -0.18 -3.53 0.01 0.00 0.26 0.00 0.00 34.13 30.69 1jjx s GLU 69 CO 0.17 -0.26 -0.03 -0.59 -0.54 0.00 0.00 175.26 174.01 1jjx s PHE 70 N 1.82 0.34 0.05 5.30 -0.71 -0.90 -4.86 117.98 119.02 1jjx s PHE 70 Ca 0.47 -0.05 -0.30 0.00 -1.04 0.00 0.00 56.93 56.00 1jjx s PHE 70 Cb -0.18 -0.28 -0.05 0.00 -1.21 0.00 0.00 43.02 41.30 1jjx s PHE 70 CO 0.19 -0.04 1.14 -0.51 -1.34 0.00 0.00 175.22 174.65 1jjx s ASP 71 N 0.23 7.16 -0.25 1.98 1.11 -1.26 -0.50 116.67 125.13 1jjx s ASP 71 Ca -0.02 1.93 -0.01 0.00 0.18 0.00 0.00 52.55 54.63 1jjx s ASP 71 Cb -0.05 -2.58 0.07 0.00 1.07 0.00 0.00 42.92 41.44 1jjx s ASP 71 CO -0.00 -0.41 0.03 -0.70 1.18 0.00 0.00 175.17 175.27 1jjx s GLU 72 N 1.00 0.99 -0.42 8.23 2.56 -0.73 -4.85 118.70 125.48 1jjx s GLU 72 Ca 0.57 -0.85 -0.28 0.00 0.00 0.00 0.00 54.97 54.41 1jjx s GLU 72 Cb -0.27 -2.26 -0.02 0.00 2.00 0.00 0.00 34.13 33.58 1jjx s GLU 72 CO 0.29 -0.75 1.79 0.99 -0.56 0.00 0.00 175.26 177.03 1jjx s THR 73 N 1.61 3.47 0.90 -1.70 2.01 -1.26 -1.81 115.64 118.86 1jjx s THR 73 Ca 0.01 0.43 -0.14 0.00 0.31 0.00 0.00 61.69 62.31 1jjx s THR 73 Cb -0.18 -3.76 0.14 0.00 0.01 0.00 0.00 72.50 68.71 1jjx s THR 73 CO -0.13 -0.57 1.22 0.42 -0.69 0.00 0.00 174.62 174.87 1jjx s THR 74 N 7.48 1.98 -2.00 -0.82 -4.23 -0.74 -4.88 115.64 112.43 1jjx s THR 74 Ca 0.75 0.00 0.02 0.00 -1.18 0.00 0.00 61.69 61.28 1jjx s THR 74 Cb -0.19 -2.94 0.05 0.00 1.34 0.00 0.00 72.50 70.76 1jjx s THR 74 CO 0.30 0.00 0.46 0.00 -0.54 0.00 0.00 174.62 174.84 1jjx n ALA 75 N -3.61 1.60 0.53 3.99 0.00 -1.26 -1.15 120.51 120.62 1jjx n ALA 75 Ca 0.11 -0.01 0.06 0.00 0.00 0.00 0.00 53.44 53.60 1jjx n ALA 75 Cb 0.60 -1.03 0.05 0.00 0.00 0.00 0.00 19.45 19.07 1jjx n ALA 75 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.50 177.25 1jjx n ASP 76 N -0.83 2.02 0.00 0.00 8.00 -1.26 -4.74 116.55 119.74 1jjx n ASP 76 Ca 0.01 -1.51 0.00 0.00 0.71 0.00 0.00 54.79 54.00 1jjx n ASP 76 Cb 0.01 0.03 0.00 0.00 -0.02 0.00 0.00 41.12 41.13 1jjx n ASP 76 CO 0.00 0.00 0.00 0.47 -0.39 0.00 0.00 177.20 177.28 1jjx n ASP 77 N 0.66 0.00 -4.67 -2.24 8.00 -0.30 -4.93 116.55 113.07 1jjx n ASP 77 Ca 0.07 0.00 -0.43 0.00 0.71 0.00 0.00 54.79 55.15 1jjx n ASP 77 Cb 0.31 0.00 -0.02 0.00 -0.02 0.00 0.00 41.12 41.39 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 -0.44 4.30 -0.70 -1.24 1.70 -1.26 -4.67 118.95 116.63 1jjx s ARG 78 Ca 0.00 1.57 -0.20 0.00 -0.47 0.00 0.00 55.73 56.62 1jjx s ARG 78 Cb 0.00 -3.65 0.10 0.00 -0.57 0.00 0.00 34.95 30.83 1jjx s ARG 78 CO 0.00 -0.56 0.91 0.54 -1.08 0.00 0.00 175.30 175.11 1jjx s ASN 79 N 1.55 6.30 -0.12 -2.89 2.20 -1.26 -1.80 114.94 118.92 1jjx s ASN 79 Ca 0.52 -1.43 -0.16 0.00 -0.94 0.00 0.00 52.86 50.85 1jjx s ASN 79 Cb -0.21 -2.37 -0.05 0.00 -2.00 0.00 0.00 41.25 36.63 1jjx s ASN 79 CO 0.16 -1.23 0.40 0.00 -2.94 0.00 0.00 177.10 173.49 1jjx s LYS 81 N 0.31 2.80 -0.20 0.00 3.01 0.38 -1.78 119.74 124.26 1jjx s LYS 81 Ca 0.22 0.76 -0.04 0.00 -1.01 0.00 0.00 55.97 55.90 1jjx s LYS 81 Cb -0.14 -4.33 -0.02 0.00 -1.01 0.00 0.00 37.83 32.33 1jjx s LYS 81 CO 0.08 -2.51 -0.04 -1.12 0.51 0.00 0.00 175.35 172.27 1jjx s SER 82 N 7.48 4.49 -0.22 2.83 0.01 0.34 -1.46 113.70 127.17 1jjx s SER 82 Ca 0.69 -0.30 0.01 0.00 1.31 0.00 0.00 55.95 57.66 1jjx s SER 82 Cb -0.14 -1.76 0.05 0.00 0.21 0.00 0.00 66.02 64.38 1jjx s SER 82 CO 0.23 0.04 -0.11 -0.69 0.41 0.00 0.00 173.24 173.13 1jjx s VAL 83 N 1.12 1.80 -0.32 3.43 1.01 -0.17 -2.13 120.40 125.15 1jjx s VAL 83 Ca 0.02 -1.19 -0.13 0.00 0.00 0.00 0.00 61.98 60.68 1jjx s VAL 83 Cb -0.15 -1.88 -0.03 0.00 0.00 0.00 0.00 36.38 34.32 1jjx s VAL 83 CO 0.00 0.12 0.25 -0.69 0.00 0.00 0.00 175.10 174.78 1jjx s VAL 84 N 1.31 5.27 -0.12 2.92 1.01 -1.26 -0.75 120.40 128.77 1jjx s VAL 84 Ca -0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 61.98 61.92 1jjx s VAL 84 Cb -0.17 -3.68 -0.02 0.00 0.00 0.00 0.00 36.38 32.51 1jjx s VAL 84 CO -0.08 0.06 -0.10 -0.55 0.00 0.00 0.00 175.10 174.43 1jjx s SER 85 N 1.73 4.27 -0.62 3.32 0.15 -0.69 -1.10 113.70 120.76 1jjx s SER 85 Ca 0.08 -0.24 -0.21 0.00 0.70 0.00 0.00 55.95 56.28 1jjx s SER 85 Cb -0.17 -1.56 0.08 0.00 -1.71 0.00 0.00 66.02 62.67 1jjx s SER 85 CO 0.11 0.20 0.82 -0.22 1.20 0.00 0.00 173.24 175.34 1jjx s LEU 86 N 0.17 4.90 -1.06 3.45 0.20 -1.26 -0.71 118.68 124.37 1jjx s LEU 86 Ca -0.06 -1.18 -0.14 0.00 0.69 0.00 0.00 54.13 53.44 1jjx s LEU 86 Cb -0.15 -2.38 0.19 0.00 -0.43 0.00 0.00 46.19 43.43 1jjx s LEU 86 CO 0.04 -1.25 1.17 -0.62 -0.29 0.00 0.00 176.35 175.41 1jjx s ASP 87 N 3.58 6.97 0.00 3.68 -1.08 -0.34 -4.89 116.67 124.59 1jjx s ASP 87 Ca 0.17 -2.86 0.00 0.00 -0.52 0.00 0.00 52.55 49.34 1jjx s ASP 87 Cb -0.20 -2.32 0.00 0.00 -1.46 0.00 0.00 42.92 38.93 1jjx s ASP 87 CO 0.09 -0.69 0.00 0.61 0.52 0.00 0.00 175.17 175.70 1jjx n GLY 88 N 4.09 1.95 2.49 2.66 0.00 -1.26 -2.86 105.19 112.26 1jjx n GLY 88 Ca 0.27 0.17 -0.13 0.00 0.00 0.00 0.00 46.02 46.32 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 4.43 1.40 -3.68 1.61 -0.08 -1.26 -5.08 116.55 113.89 1jjx n ASP 89 Ca 0.00 -2.87 -0.17 0.00 -1.51 0.00 0.00 54.79 50.23 1jjx n ASP 89 Cb 0.00 -0.56 -0.16 0.00 2.34 0.00 0.00 41.12 42.74 1jjx n ASP 89 CO 0.00 0.00 0.00 -1.59 0.12 0.00 0.00 177.20 175.73 1jjx s LYS 90 N -2.89 0.00 -0.51 -0.67 -2.85 -1.13 -3.97 119.74 107.72 1jjx s LYS 90 Ca 0.33 0.48 -0.22 0.00 -1.00 0.00 0.00 55.97 55.56 1jjx s LYS 90 Cb 0.41 -0.33 0.04 0.00 -2.06 0.00 0.00 37.83 35.90 1jjx s LYS 90 CO -0.01 -0.30 0.79 -0.51 0.10 0.00 0.00 175.35 175.42 1jjx s LEU 91 N 2.12 4.41 -0.57 2.77 1.43 -0.28 -1.20 118.68 127.36 1jjx s LEU 91 Ca 0.02 -0.46 -0.18 0.00 -1.03 0.00 0.00 54.13 52.48 1jjx s LEU 91 Cb -0.12 -2.74 0.11 0.00 0.03 0.00 0.00 46.19 43.47 1jjx s LEU 91 CO -0.05 -1.03 0.62 -0.69 0.23 0.00 0.00 176.35 175.43 1jjx s VAL 92 N 3.35 4.97 -0.66 -1.59 1.01 0.11 -1.35 120.40 126.24 1jjx s VAL 92 Ca 0.25 -1.16 -0.24 0.00 0.00 0.00 0.00 61.98 60.83 1jjx s VAL 92 Cb -0.14 -4.42 0.05 0.00 0.00 0.00 0.00 36.38 31.87 1jjx s VAL 92 CO 0.18 -1.01 1.04 -2.28 0.00 0.00 0.00 175.10 173.03 1jjx s HIS 93 N 2.27 2.60 -0.43 5.22 5.04 -0.81 -1.71 115.29 127.47 1jjx s HIS 93 Ca 0.08 -0.30 -0.21 0.00 -1.54 0.00 0.00 55.06 53.09 1jjx s HIS 93 Cb -0.26 -4.34 0.02 0.00 0.04 0.00 0.00 32.58 28.04 1jjx s HIS 93 CO 0.05 -1.70 0.68 0.42 -2.34 0.00 0.00 174.74 171.85 1jjx s ILE 94 N 4.48 4.78 -0.29 0.89 1.01 0.07 -1.42 121.20 130.73 1jjx s ILE 94 Ca 0.27 0.25 -0.10 0.00 0.00 0.00 0.00 60.65 61.07 1jjx s ILE 94 Cb -0.14 -4.22 -0.03 0.00 0.01 0.00 0.00 42.46 38.08 1jjx s ILE 94 CO 0.13 -0.60 0.15 -1.10 0.00 0.00 0.00 174.94 173.53 1jjx s GLN 95 N 2.94 3.66 -0.15 2.79 -0.21 0.19 -1.00 119.66 127.87 1jjx s GLN 95 Ca 0.25 -0.50 -0.04 0.00 0.02 0.00 0.00 55.36 55.09 1jjx s GLN 95 Cb -0.14 -3.56 -0.03 0.00 1.00 0.00 0.00 33.01 30.29 1jjx s GLN 95 CO 0.20 -0.27 -0.04 0.15 -2.12 0.00 0.00 175.29 173.20 1jjx s LYS 96 N 1.68 3.67 -0.19 2.91 1.02 -0.54 -2.22 119.74 126.06 1jjx s LYS 96 Ca 0.06 -0.52 -0.08 0.00 0.02 0.00 0.00 55.97 55.45 1jjx s LYS 96 Cb -0.16 -2.91 0.08 0.00 -0.52 0.00 0.00 37.83 34.32 1jjx s LYS 96 CO 0.08 0.24 0.42 1.67 -0.92 0.00 0.00 175.35 176.84 1jjx s TRP 97 N 0.36 -0.74 -1.45 3.18 -2.14 -0.25 -0.47 118.94 117.42 1jjx s TRP 97 Ca -0.04 1.46 -0.09 0.00 2.66 0.00 0.00 56.10 60.09 1jjx s TRP 97 Cb -0.14 0.30 0.05 0.00 -3.10 0.00 0.00 33.47 30.58 1jjx s TRP 97 CO 0.03 -0.44 0.72 -0.25 -2.66 0.00 0.00 176.95 174.35 1jjx n ASP 98 N 5.04 -4.98 0.00 -2.66 8.00 -1.26 -0.97 116.55 119.71 1jjx n ASP 98 Ca -0.13 -0.48 0.00 0.00 0.71 0.00 0.00 54.79 54.89 1jjx n ASP 98 Cb 0.51 -4.03 0.00 0.00 -0.02 0.00 0.00 41.12 37.59 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 -1.49 2.75 3.78 0.44 0.00 -1.26 -5.05 105.19 104.36 1jjx n GLY 99 Ca -0.03 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.62 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 -0.06 4.53 -0.03 1.61 1.02 -0.15 -5.09 119.74 121.59 1jjx s LYS 100 Ca 0.00 1.20 0.00 0.00 0.02 0.00 0.00 55.97 57.19 1jjx s LYS 100 Cb 0.00 -2.97 0.03 0.00 -0.52 0.00 0.00 37.83 34.37 1jjx s LYS 100 CO 0.00 0.40 0.01 -2.00 -0.92 0.00 0.00 175.35 172.84 1jjx s GLU 101 N -1.74 0.16 0.13 1.68 2.12 -1.26 -1.09 118.70 118.68 1jjx s GLU 101 Ca 0.44 0.13 0.08 0.00 0.36 0.00 0.00 54.97 55.99 1jjx s GLU 101 Cb -0.20 -0.40 -0.04 0.00 0.26 0.00 0.00 34.13 33.75 1jjx s GLU 101 CO 0.25 -0.16 -0.14 -0.08 -0.54 0.00 0.00 175.26 174.59 1jjx s THR 102 N 1.09 3.09 -0.04 -1.70 -1.32 -0.94 -4.28 115.64 111.54 1jjx s THR 102 Ca -0.09 -1.46 0.04 0.00 -1.21 0.00 0.00 61.69 58.97 1jjx s THR 102 Cb -0.13 -2.45 -0.00 0.00 -1.51 0.00 0.00 72.50 68.40 1jjx s THR 102 CO -0.02 0.06 -0.15 0.54 -2.21 0.00 0.00 174.62 172.83 1jjx s ASN 103 N -2.32 1.95 -0.48 8.08 2.20 -0.78 -0.63 114.94 122.96 1jjx s ASN 103 Ca 0.21 -0.32 -0.11 0.00 -0.94 0.00 0.00 52.86 51.70 1jjx s ASN 103 Cb -0.10 -0.51 0.11 0.00 -2.00 0.00 0.00 41.25 38.75 1jjx s ASN 103 CO 0.12 0.14 0.37 -0.36 -2.94 0.00 0.00 177.10 174.43 1jjx s PHE 104 N 0.03 3.37 -0.74 1.54 0.40 -0.50 -1.59 117.98 120.48 1jjx s PHE 104 Ca -0.03 -1.67 -0.23 0.00 -0.60 0.00 0.00 56.93 54.40 1jjx s PHE 104 Cb -0.10 -3.48 0.06 0.00 0.51 0.00 0.00 43.02 40.01 1jjx s PHE 104 CO 0.02 -0.97 1.12 0.08 0.70 0.00 0.00 175.22 176.16 1jjx s VAL 105 N 1.43 4.16 -0.50 -0.44 1.01 0.24 -1.93 120.40 124.37 1jjx s VAL 105 Ca 0.05 -0.31 -0.21 0.00 0.00 0.00 0.00 61.98 61.51 1jjx s VAL 105 Cb -0.27 -4.80 0.04 0.00 0.00 0.00 0.00 36.38 31.36 1jjx s VAL 105 CO 0.01 -1.62 0.73 -0.60 0.00 0.00 0.00 175.10 173.62 1jjx s ARG 106 N 4.48 3.23 -0.00 2.72 3.52 -0.46 -0.97 118.95 131.47 1jjx s ARG 106 Ca 0.29 -0.56 0.07 0.00 -0.13 0.00 0.00 55.73 55.40 1jjx s ARG 106 Cb -0.12 -4.05 -0.02 0.00 -1.56 0.00 0.00 34.95 29.21 1jjx s ARG 106 CO 0.08 -1.26 -0.21 -1.83 -0.81 0.00 0.00 175.30 171.27 1jjx s GLU 107 N 3.10 1.64 -0.23 5.12 -1.05 -0.40 -1.12 118.70 125.77 1jjx s GLU 107 Ca 0.22 -0.80 -0.29 0.00 -0.15 0.00 0.00 54.97 53.95 1jjx s GLU 107 Cb -0.16 -1.63 0.01 0.00 -0.44 0.00 0.00 34.13 31.91 1jjx s GLU 107 CO 0.16 0.44 1.08 0.42 0.95 0.00 0.00 175.26 178.31 1jjx s ILE 108 N -0.56 4.60 -0.14 1.83 -1.09 -1.25 -0.49 121.20 124.09 1jjx s ILE 108 Ca 0.08 1.92 -0.03 0.00 -2.23 0.00 0.00 60.65 60.39 1jjx s ILE 108 Cb -0.08 -4.27 0.05 0.00 -1.58 0.00 0.00 42.46 36.58 1jjx s ILE 108 CO -0.00 -0.20 0.05 -0.75 -1.23 0.00 0.00 174.94 172.81 1jjx s LYS 109 N 3.30 0.37 -1.29 2.79 2.20 0.05 -4.96 119.74 122.19 1jjx s LYS 109 Ca 0.46 -0.11 -0.16 0.00 -0.36 0.00 0.00 55.97 55.80 1jjx s LYS 109 Cb -0.16 -1.60 0.01 0.00 -1.51 0.00 0.00 37.83 34.57 1jjx s LYS 109 CO 0.08 -0.54 0.55 -3.47 -0.36 0.00 0.00 175.35 171.61 1jjx n ASP 110 N 5.17 -2.76 0.00 1.43 2.03 -1.26 -1.78 116.55 119.38 1jjx n ASP 110 Ca -0.07 -1.13 0.00 0.00 0.52 0.00 0.00 54.79 54.10 1jjx n ASP 110 Cb 0.49 -2.55 0.00 0.00 -0.72 0.00 0.00 41.12 38.33 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 -2.01 1.92 3.85 0.27 0.00 -1.26 -5.04 105.19 102.92 1jjx n GLY 111 Ca -0.19 -0.16 -0.32 0.00 0.00 0.00 0.00 46.02 45.35 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 -0.46 1.61 1.02 -0.73 -4.34 119.74 120.80 1jjx s LYS 112 Ca 0.00 0.78 -0.21 0.00 0.02 0.00 0.00 55.97 56.57 1jjx s LYS 112 Cb 0.00 -2.27 0.03 0.00 -0.52 0.00 0.00 37.83 35.07 1jjx s LYS 112 CO 0.00 -0.08 0.67 1.41 -0.92 0.00 0.00 175.35 176.43 1jjx s MET 113 N -3.65 3.26 -0.49 1.68 -2.45 0.19 -0.77 119.30 117.07 1jjx s MET 113 Ca 0.56 -0.43 -0.19 0.00 -1.25 0.00 0.00 55.69 54.38 1jjx s MET 113 Cb -0.10 -3.98 0.05 0.00 1.25 0.00 0.00 34.83 32.05 1jjx s MET 113 CO 0.26 -1.08 0.59 0.08 1.05 0.00 0.00 175.02 175.91 1jjx s VAL 114 N 2.89 4.92 -0.51 10.11 1.01 0.36 -0.84 120.40 138.34 1jjx s VAL 114 Ca 0.22 -0.48 -0.22 0.00 0.00 0.00 0.00 61.98 61.50 1jjx s VAL 114 Cb -0.15 -4.25 0.04 0.00 0.00 0.00 0.00 36.38 32.03 1jjx s VAL 114 CO 0.18 -0.73 0.80 -0.32 0.00 0.00 0.00 175.10 175.03 1jjx s MET 115 N 2.51 3.28 -0.41 2.72 0.00 -0.31 -1.27 119.30 125.81 1jjx s MET 115 Ca 0.14 -0.43 -0.18 0.00 0.00 0.00 0.00 55.69 55.23 1jjx s MET 115 Cb -0.19 -4.04 0.02 0.00 0.00 0.00 0.00 34.83 30.62 1jjx s MET 115 CO 0.12 -1.31 0.46 0.99 0.00 0.00 0.00 175.02 175.28 1jjx s THR 116 N 3.37 5.06 -0.51 10.11 2.01 -0.14 -0.65 115.64 134.88 1jjx s THR 116 Ca 0.25 -0.23 -0.17 0.00 0.31 0.00 0.00 61.69 61.86 1jjx s THR 116 Cb -0.15 -4.04 0.09 0.00 0.01 0.00 0.00 72.50 68.41 1jjx s THR 116 CO 0.18 -0.41 0.50 -0.76 -0.69 0.00 0.00 174.62 173.43 1jjx s LEU 117 N 2.23 5.69 -0.31 4.42 1.02 0.78 -0.59 118.68 131.92 1jjx s LEU 117 Ca 0.14 -1.43 -0.07 0.00 0.02 0.00 0.00 54.13 52.79 1jjx s LEU 117 Cb -0.17 -2.24 0.02 0.00 0.02 0.00 0.00 46.19 43.82 1jjx s LEU 117 CO 0.14 -0.80 0.09 0.28 0.02 0.00 0.00 176.35 176.07 1jjx s THR 118 N 1.88 3.87 -1.13 5.49 -1.32 -0.62 -1.23 115.64 122.58 1jjx s THR 118 Ca 0.06 -0.87 -0.10 0.00 -1.21 0.00 0.00 61.69 59.57 1jjx s THR 118 Cb -0.25 -3.07 0.26 0.00 -1.51 0.00 0.00 72.50 67.92 1jjx s THR 118 CO 0.06 -0.02 1.17 0.12 -2.21 0.00 0.00 174.62 173.75 1jjx s PHE 119 N 1.46 4.15 0.00 9.09 5.36 -0.44 -1.87 117.98 135.73 1jjx s PHE 119 Ca 0.01 -2.60 0.00 0.00 -0.96 0.00 0.00 56.93 53.38 1jjx s PHE 119 Cb -0.18 -3.92 0.00 0.00 -0.34 0.00 0.00 43.02 38.58 1jjx s PHE 119 CO 0.02 -1.03 0.00 0.41 -1.46 0.00 0.00 175.22 173.17 1jjx n GLY 120 N 2.94 0.74 0.13 13.12 0.00 -1.26 -2.32 105.19 118.53 1jjx n GLY 120 Ca 0.26 0.47 0.05 0.00 0.00 0.00 0.00 46.02 46.80 1jjx n GLY 120 CO 0.00 0.00 0.00 -0.55 0.00 0.00 0.00 173.32 172.77 1jjx h ASP 121 N 0.00 0.00 -3.56 1.61 5.19 -1.99 -3.46 116.42 114.21 1jjx h ASP 121 Ca 0.00 0.00 -0.63 0.00 -0.62 0.00 0.00 57.03 55.78 1jjx h ASP 121 Cb 0.00 0.00 -0.13 0.00 0.18 0.00 0.00 39.33 39.38 1jjx h ASP 121 CO 0.00 0.36 0.24 -0.69 -3.12 0.00 0.00 179.24 176.03 1jjx s VAL 122 N -3.07 4.81 -0.21 -1.35 1.01 -0.98 -5.04 120.40 115.57 1jjx s VAL 122 Ca 0.01 0.64 -0.00 0.00 0.00 0.00 0.00 61.98 62.62 1jjx s VAL 122 Cb 0.08 -4.16 0.02 0.00 0.00 0.00 0.00 36.38 32.32 1jjx s VAL 122 CO 0.77 -0.42 -0.13 -0.69 0.00 0.00 0.00 175.10 174.63 1jjx s VAL 123 N 2.91 2.49 0.27 2.92 1.01 -1.26 -1.33 120.40 127.41 1jjx s VAL 123 Ca 0.27 -0.91 0.07 0.00 0.00 0.00 0.00 61.98 61.40 1jjx s VAL 123 Cb -0.14 -2.14 -0.03 0.00 0.00 0.00 0.00 36.38 34.07 1jjx s VAL 123 CO 0.17 0.41 0.27 0.00 0.00 0.00 0.00 175.10 175.94 1jjx s ALA 124 N 1.32 3.75 -0.17 5.51 0.00 -0.37 -4.80 121.76 127.00 1jjx s ALA 124 Ca 0.03 -1.42 -0.02 0.00 0.00 0.00 0.00 51.96 50.56 1jjx s ALA 124 Cb -0.14 -1.40 0.05 0.00 0.00 0.00 0.00 23.12 21.63 1jjx s ALA 124 CO -0.09 0.19 0.01 0.08 0.00 0.00 0.00 175.76 175.95 1jjx s VAL 125 N -2.13 0.66 -0.33 0.00 1.01 -0.31 -0.15 120.40 119.15 1jjx s VAL 125 Ca 0.35 -0.50 -0.13 0.00 0.00 0.00 0.00 61.98 61.71 1jjx s VAL 125 Cb -0.08 -1.04 -0.02 0.00 0.00 0.00 0.00 36.38 35.24 1jjx s VAL 125 CO 0.26 -0.07 0.25 -0.13 0.00 0.00 0.00 175.10 175.42 1jjx s ARG 126 N 1.81 3.60 -0.41 2.72 0.52 0.18 -0.43 118.95 126.94 1jjx s ARG 126 Ca 0.00 -0.54 -0.13 0.00 -0.52 0.00 0.00 55.73 54.54 1jjx s ARG 126 Cb -0.16 -3.78 0.04 0.00 0.52 0.00 0.00 34.95 31.57 1jjx s ARG 126 CO -0.07 -0.40 0.27 -1.01 0.02 0.00 0.00 175.30 174.11 1jjx s HIS 127 N 1.77 3.26 -0.18 -0.53 3.76 -0.08 -1.16 115.29 122.12 1jjx s HIS 127 Ca 0.07 -0.94 -0.05 0.00 -0.15 0.00 0.00 55.06 53.99 1jjx s HIS 127 Cb -0.17 -2.67 -0.03 0.00 1.11 0.00 0.00 32.58 30.82 1jjx s HIS 127 CO 0.11 -0.69 -0.00 0.71 -0.85 0.00 0.00 174.74 174.02 1jjx s TYR 128 N 1.58 3.07 0.31 1.40 1.51 -0.02 -0.52 117.35 124.67 1jjx s TYR 128 Ca 0.03 -0.32 -0.08 0.00 -1.01 0.00 0.00 57.07 55.70 1jjx s TYR 128 Cb -0.21 -2.04 -0.06 0.00 -0.11 0.00 0.00 41.96 39.54 1jjx s TYR 128 CO 0.07 -0.11 0.62 -1.21 -1.11 0.00 0.00 175.55 173.80 1jjx s GLU 129 N 0.69 3.72 0.05 -0.62 0.41 -0.12 -0.64 118.70 122.19 1jjx s GLU 129 Ca -0.00 0.21 -0.21 0.00 -0.41 0.00 0.00 54.97 54.56 1jjx s GLU 129 Cb -0.14 -2.57 -0.06 0.00 -1.78 0.00 0.00 34.13 29.58 1jjx s GLU 129 CO 0.02 0.17 0.62 0.21 -0.49 0.00 0.00 175.26 175.79 1jjx s LYS 130 N -3.45 4.32 0.00 1.61 2.20 -1.26 -0.68 119.74 122.47 1jjx s LYS 130 Ca 0.47 0.81 0.00 0.00 -0.36 0.00 0.00 55.97 56.89 1jjx s LYS 130 Cb -0.11 -3.30 0.00 0.00 -1.51 0.00 0.00 37.83 32.92 1jjx s LYS 130 CO 0.28 0.49 0.11 0.00 -0.36 0.00 0.00 175.35 175.86