#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 0.00 -0.07 1.45 2.13 -1.26 -4.48 120.64 118.41 1jjx n GLU 2 Ca 0.00 0.00 0.18 0.00 0.66 0.00 0.00 57.16 58.00 1jjx n GLU 2 Cb 0.00 0.00 0.61 0.00 0.27 0.00 0.00 31.44 32.32 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 0.00 2.33 0.00 4.31 0.00 -2.05 -2.18 119.26 121.67 1jjx h ALA 3 Ca 0.00 -0.01 -0.08 0.00 0.00 0.00 0.00 54.91 54.82 1jjx h ALA 3 Cb 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 17.79 17.77 1jjx h ALA 3 CO 0.00 -0.50 -0.37 0.74 0.00 0.00 0.00 179.25 179.12 1jjx h PHE 4 N 0.19 0.00 -1.77 0.00 0.04 -1.99 -3.45 116.94 109.96 1jjx h PHE 4 Ca 0.30 0.00 -0.55 0.00 2.80 0.00 0.00 57.97 60.52 1jjx h PHE 4 Cb 0.94 0.00 -0.08 0.00 2.20 0.00 0.00 35.95 39.00 1jjx h PHE 4 CO -0.00 0.37 1.24 0.00 -0.60 0.00 0.00 178.31 179.32 1jjx s ALA 6 N 5.82 -1.78 -0.05 0.00 0.00 -0.65 -4.97 121.76 120.13 1jjx s ALA 6 Ca 0.43 0.12 -0.30 0.00 0.00 0.00 0.00 51.96 52.21 1jjx s ALA 6 Cb -0.05 0.62 -0.02 0.00 0.00 0.00 0.00 23.12 23.66 1jjx s ALA 6 CO 0.05 -1.06 1.04 0.99 0.00 0.00 0.00 175.76 176.78 1jjx s THR 7 N -2.81 4.67 -0.22 0.00 2.01 -1.26 -1.04 115.64 116.98 1jjx s THR 7 Ca 0.15 1.93 0.01 0.00 0.31 0.00 0.00 61.69 64.10 1jjx s THR 7 Cb -0.00 -4.24 0.05 0.00 0.01 0.00 0.00 72.50 68.32 1jjx s THR 7 CO 0.02 0.07 -0.08 0.26 -0.69 0.00 0.00 174.62 174.20 1jjx s TRP 8 N 1.61 2.49 -0.18 4.92 0.52 -0.37 -0.53 118.94 127.41 1jjx s TRP 8 Ca 0.52 -1.75 -0.07 0.00 0.02 0.00 0.00 56.10 54.81 1jjx s TRP 8 Cb -0.21 -1.64 -0.04 0.00 -1.15 0.00 0.00 33.47 30.44 1jjx s TRP 8 CO 0.23 -0.77 0.05 0.15 0.02 0.00 0.00 176.95 176.63 1jjx s LYS 9 N 1.37 3.92 0.19 4.98 1.02 0.17 -0.34 119.74 131.05 1jjx s LYS 9 Ca -0.04 -0.37 -0.30 0.00 0.02 0.00 0.00 55.97 55.27 1jjx s LYS 9 Cb -0.18 -3.18 -0.08 0.00 -0.52 0.00 0.00 37.83 33.87 1jjx s LYS 9 CO -0.07 0.25 1.27 -1.17 -0.92 0.00 0.00 175.35 174.72 1jjx s LEU 10 N 0.41 4.43 -0.17 3.17 1.98 -0.91 -1.28 118.68 126.30 1jjx s LEU 10 Ca 0.02 2.34 0.01 0.00 -2.89 0.00 0.00 54.13 53.61 1jjx s LEU 10 Cb -0.13 -3.61 -0.11 0.00 0.66 0.00 0.00 46.19 43.00 1jjx s LEU 10 CO 0.01 -0.48 -0.15 0.35 -1.89 0.00 0.00 176.35 174.19 1jjx n THR 11 N 2.61 0.98 -3.66 3.68 -2.24 -0.01 -4.85 114.28 110.78 1jjx n THR 11 Ca 0.06 -0.37 -0.08 0.00 -2.27 0.00 0.00 64.05 61.38 1jjx n THR 11 Cb 0.43 -1.10 -0.09 0.00 -2.10 0.00 0.00 70.33 67.47 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 -5.65 -0.50 -0.51 3.42 2.47 -1.23 -5.00 114.94 107.95 1jjx s ASN 12 Ca -0.23 1.10 -0.13 0.00 0.42 0.00 0.00 52.86 54.02 1jjx s ASN 12 Cb 0.06 1.36 0.12 0.00 -1.45 0.00 0.00 41.25 41.34 1jjx s ASN 12 CO 0.39 -0.22 0.43 -0.94 -3.72 0.00 0.00 177.10 173.04 1jjx s SER 13 N 2.31 5.97 -0.17 -4.21 1.04 -1.26 -1.17 113.70 116.20 1jjx s SER 13 Ca -0.05 -1.83 -0.29 0.00 0.48 0.00 0.00 55.95 54.26 1jjx s SER 13 Cb -0.11 -2.12 -0.01 0.00 0.10 0.00 0.00 66.02 63.89 1jjx s SER 13 CO -0.14 -0.78 1.19 -1.58 0.98 0.00 0.00 173.24 172.91 1jjx s GLN 14 N 1.49 4.26 -1.44 4.02 0.74 0.25 -4.07 119.66 124.91 1jjx s GLN 14 Ca 0.04 1.57 -0.07 0.00 0.05 0.00 0.00 55.36 56.95 1jjx s GLN 14 Cb -0.28 -3.71 0.01 0.00 1.10 0.00 0.00 33.01 30.13 1jjx s GLN 14 CO 0.01 -0.65 0.96 -1.71 -0.55 0.00 0.00 175.29 173.35 1jjx n ASN 15 N 6.37 -6.30 0.03 6.67 2.85 -1.26 -2.03 115.26 121.59 1jjx n ASN 15 Ca 0.13 -0.44 -0.20 0.00 -0.11 0.00 0.00 54.58 53.97 1jjx n ASN 15 Cb 0.45 -5.00 -0.11 0.00 1.24 0.00 0.00 39.78 36.37 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 -2.18 0.95 -0.12 1.20 3.57 -1.96 -2.93 116.94 115.47 1jjx h PHE 16 Ca -0.55 -0.52 0.03 0.00 3.53 0.00 0.00 57.97 60.46 1jjx h PHE 16 Cb 1.37 -0.11 -0.03 0.00 2.79 0.00 0.00 35.95 39.97 1jjx h PHE 16 CO 0.51 1.35 -0.08 0.22 -2.23 0.00 0.00 178.31 178.08 1jjx h ASP 17 N 0.27 -0.26 -0.36 0.41 3.58 -1.93 -1.14 116.42 116.99 1jjx h ASP 17 Ca -0.12 0.06 0.06 0.00 0.42 0.00 0.00 57.03 57.44 1jjx h ASP 17 Cb 1.62 0.14 -0.05 0.00 1.72 0.00 0.00 39.33 42.76 1jjx h ASP 17 CO 0.19 -0.11 0.06 -0.08 -2.88 0.00 0.00 179.24 176.42 1jjx h GLU 18 N -0.09 0.18 -0.58 0.28 4.81 -2.00 -2.31 114.58 114.87 1jjx h GLU 18 Ca 0.07 -0.01 0.11 0.00 -0.13 0.00 0.00 59.36 59.40 1jjx h GLU 18 Cb 0.19 -0.04 -0.08 0.00 0.63 0.00 0.00 28.75 29.45 1jjx h GLU 18 CO -0.17 0.12 0.11 -0.92 -0.73 0.00 0.00 179.01 177.41 1jjx h TYR 19 N 0.18 0.17 -0.69 0.92 3.20 -1.35 0.33 116.97 119.72 1jjx h TYR 19 Ca 0.17 0.04 -0.06 0.00 3.14 0.00 0.00 58.73 62.02 1jjx h TYR 19 Cb 0.20 0.01 -0.03 0.00 1.54 0.00 0.00 36.73 38.46 1jjx h TYR 19 CO -0.20 -0.04 0.21 0.52 -1.64 0.00 0.00 178.16 177.02 1jjx h MET 20 N 0.24 1.08 0.08 1.82 2.86 -1.10 -0.61 114.93 119.30 1jjx h MET 20 Ca 0.30 -0.24 0.01 0.00 -2.06 0.00 0.00 59.70 57.71 1jjx h MET 20 Cb 0.44 -0.16 -0.01 0.00 0.06 0.00 0.00 31.60 31.94 1jjx h MET 20 CO -0.40 0.94 -0.09 -0.22 1.06 0.00 0.00 176.91 178.20 1jjx h LYS 21 N 1.02 -0.19 -0.60 1.72 1.63 -1.34 -2.68 116.57 116.13 1jjx h LYS 21 Ca 0.22 0.01 0.00 0.00 -0.85 0.00 0.00 60.65 60.04 1jjx h LYS 21 Cb 0.31 0.04 -0.03 0.00 -0.60 0.00 0.00 32.23 31.95 1jjx h LYS 21 CO -0.01 -0.12 0.38 0.00 -3.45 0.00 0.00 179.45 176.25 1jjx h ALA 22 N 0.72 0.77 -0.13 5.00 0.00 -0.76 -3.03 119.26 121.81 1jjx h ALA 22 Ca 0.01 -0.06 -0.07 0.00 0.00 0.00 0.00 54.91 54.78 1jjx h ALA 22 Cb 0.19 -0.24 -0.01 0.00 0.00 0.00 0.00 17.79 17.73 1jjx h ALA 22 CO -0.03 0.23 -0.25 1.25 0.00 0.00 0.00 179.25 180.44 1jjx h LEU 23 N 0.82 0.23 -1.18 0.00 6.46 -1.25 -3.49 115.31 116.89 1jjx h LEU 23 Ca 0.22 -0.07 0.00 0.00 -0.12 0.00 0.00 57.88 57.91 1jjx h LEU 23 Cb -0.05 -0.06 0.00 0.00 -0.73 0.00 0.00 40.66 39.82 1jjx h LEU 23 CO -0.04 0.49 0.00 0.61 -0.62 0.00 0.00 178.44 178.87 1jjx n GLY 24 N -0.58 0.71 3.88 3.75 0.00 -1.15 -5.11 105.19 106.69 1jjx n GLY 24 Ca -0.01 -0.41 -0.30 0.00 0.00 0.00 0.00 46.02 45.30 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 -2.22 4.84 1.06 1.61 -7.23 -1.02 -5.09 120.40 112.35 1jjx s VAL 25 Ca 0.00 0.50 -0.12 0.00 -1.81 0.00 0.00 61.98 60.54 1jjx s VAL 25 Cb 0.00 -3.72 0.22 0.00 0.56 0.00 0.00 36.38 33.44 1jjx s VAL 25 CO 0.00 -0.43 1.07 -0.83 -0.31 0.00 0.00 175.10 174.59 1jjx s GLY 26 N -3.07 1.57 -1.45 2.32 0.00 -1.26 -4.89 107.32 100.53 1jjx s GLY 26 Ca 0.49 -0.20 -0.08 0.00 0.00 0.00 0.00 44.72 44.93 1jjx s GLY 26 CO 0.30 0.44 2.80 0.33 0.00 0.00 0.00 173.10 176.97 1jjx n PHE 27 N -4.47 2.37 0.20 1.90 -0.00 -1.26 -3.41 117.46 112.79 1jjx n PHE 27 Ca 0.05 -2.93 0.00 0.00 -0.00 0.00 0.00 57.45 54.57 1jjx n PHE 27 Cb 0.56 -2.23 0.00 0.00 -0.00 0.00 0.00 39.48 37.81 1jjx n PHE 27 CO 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 176.76 176.76 1jjx n ALA 28 N 2.88 0.00 0.16 3.13 0.00 -1.26 -4.92 120.51 120.50 1jjx n ALA 28 Ca 0.72 0.00 0.06 0.00 0.00 0.00 0.00 53.44 54.21 1jjx n ALA 28 Cb 0.27 0.00 0.52 0.00 0.00 0.00 0.00 19.45 20.24 1jjx n ALA 28 CO 0.00 0.00 0.00 1.15 0.00 0.00 0.00 177.50 178.65 1jjx h THR 29 N 0.00 1.07 -0.77 0.00 2.02 -1.86 -2.43 112.91 110.94 1jjx h THR 29 Ca 0.00 -0.23 0.05 0.00 0.77 0.00 0.00 66.41 67.00 1jjx h THR 29 Cb 0.00 0.91 -0.06 0.00 -1.74 0.00 0.00 68.15 67.27 1jjx h THR 29 CO 0.00 0.08 0.46 0.08 0.37 0.00 0.00 175.52 176.52 1jjx h ARG 30 N 0.20 0.83 -0.14 6.66 0.11 -1.90 0.56 114.38 120.70 1jjx h ARG 30 Ca 0.05 -0.05 -0.00 0.00 0.10 0.00 0.00 59.98 60.08 1jjx h ARG 30 Cb 0.07 -0.19 -0.01 0.00 1.11 0.00 0.00 29.97 30.95 1jjx h ARG 30 CO -0.00 0.55 0.09 1.96 0.10 0.00 0.00 179.97 182.66 1jjx h GLN 31 N 0.86 0.19 0.00 0.08 7.50 -1.80 -2.32 115.11 119.62 1jjx h GLN 31 Ca 0.33 -0.02 0.02 0.00 0.50 0.00 0.00 58.65 59.49 1jjx h GLN 31 Cb 0.15 -0.04 -0.05 0.00 0.05 0.00 0.00 27.48 27.58 1jjx h GLN 31 CO -0.16 0.16 -0.51 0.28 -1.50 0.00 0.00 178.83 177.09 1jjx h VAL 32 N 0.17 0.00 -0.96 -0.54 2.07 -1.36 -2.43 116.25 113.20 1jjx h VAL 32 Ca 0.05 0.00 0.17 0.00 0.82 0.00 0.00 66.70 67.74 1jjx h VAL 32 Cb 0.01 0.00 -0.09 0.00 -1.52 0.00 0.00 31.29 29.70 1jjx h VAL 32 CO -0.01 0.00 0.61 1.23 0.02 0.00 0.00 177.57 179.42 1jjx h GLY 33 N -0.64 1.44 0.99 2.17 0.00 -0.91 -0.84 103.07 105.27 1jjx h GLY 33 Ca 0.01 -0.33 -0.08 0.00 0.00 0.00 0.00 47.33 46.93 1jjx h GLY 33 CO -0.34 0.03 -0.05 3.43 0.00 0.00 0.00 176.54 179.61 1jjx h ASN 34 N 0.73 0.80 0.49 0.19 2.35 -1.39 -3.36 115.58 115.39 1jjx h ASN 34 Ca 0.51 -0.34 -0.25 0.00 -0.55 0.00 0.00 56.30 55.67 1jjx h ASN 34 Cb 0.82 -0.22 0.00 0.00 0.05 0.00 0.00 38.32 38.98 1jjx h ASN 34 CO -0.27 0.95 -1.10 -0.37 -1.65 0.00 0.00 177.43 174.99 1jjx h VAL 35 N 0.64 1.45 -2.94 2.81 -1.51 -1.03 -3.48 116.25 112.18 1jjx h VAL 35 Ca 0.12 -2.76 -0.63 0.00 -1.23 0.00 0.00 66.70 62.21 1jjx h VAL 35 Cb 0.57 2.69 -0.07 0.00 -2.13 0.00 0.00 31.29 32.35 1jjx h VAL 35 CO 0.03 0.81 -0.30 0.28 -1.23 0.00 0.00 177.57 177.16 1jjx s THR 36 N -2.96 5.22 -0.49 7.19 -1.32 -0.36 -5.08 115.64 117.85 1jjx s THR 36 Ca -0.05 0.61 -0.12 0.00 -1.21 0.00 0.00 61.69 60.92 1jjx s THR 36 Cb 0.08 -3.61 0.11 0.00 -1.51 0.00 0.00 72.50 67.57 1jjx s THR 36 CO 0.87 0.56 0.39 -0.54 -2.21 0.00 0.00 174.62 173.70 1jjx s LYS 37 N -0.83 2.72 0.52 7.08 1.02 -1.26 -4.87 119.74 124.11 1jjx s LYS 37 Ca 0.20 -1.65 -0.19 0.00 0.02 0.00 0.00 55.97 54.35 1jjx s LYS 37 Cb -0.15 -4.05 -0.07 0.00 -0.52 0.00 0.00 37.83 33.04 1jjx s LYS 37 CO 0.09 -1.18 1.06 -1.25 -0.92 0.00 0.00 175.35 173.15 1jjx s PRO 38 N 1.48 3.60 -0.46 -1.68 0.04 -1.26 -4.59 135.00 132.13 1jjx s PRO 38 Ca 0.04 1.40 -0.13 0.00 0.04 0.00 0.00 61.00 62.35 1jjx s PRO 38 Cb -0.27 -2.06 0.09 0.00 0.04 0.00 0.00 34.50 32.30 1jjx s PRO 38 CO 0.02 -0.60 0.36 0.99 0.04 0.00 0.00 177.00 177.81 1jjx s THR 39 N -2.01 4.80 -0.54 1.26 2.01 -0.11 -2.14 115.64 118.90 1jjx s THR 39 Ca 0.68 -1.31 -0.18 0.00 0.31 0.00 0.00 61.69 61.19 1jjx s THR 39 Cb -0.18 -3.94 0.09 0.00 0.01 0.00 0.00 72.50 68.48 1jjx s THR 39 CO 0.24 -0.61 0.59 -0.69 -0.69 0.00 0.00 174.62 173.46 1jjx s VAL 40 N 1.54 4.98 -0.56 3.82 1.01 0.53 -1.17 120.40 130.56 1jjx s VAL 40 Ca 0.04 -0.98 -0.19 0.00 0.00 0.00 0.00 61.98 60.84 1jjx s VAL 40 Cb -0.25 -4.35 0.08 0.00 0.00 0.00 0.00 36.38 31.86 1jjx s VAL 40 CO 0.04 -0.90 0.69 -0.63 0.00 0.00 0.00 175.10 174.29 1jjx s ILE 41 N 2.27 4.81 -0.38 2.22 1.01 -0.27 -1.23 121.20 129.62 1jjx s ILE 41 Ca 0.09 -0.70 -0.23 0.00 0.00 0.00 0.00 60.65 59.82 1jjx s ILE 41 Cb -0.24 -4.41 0.01 0.00 0.01 0.00 0.00 42.46 37.83 1jjx s ILE 41 CO 0.07 -1.00 0.77 -0.63 0.00 0.00 0.00 174.94 174.15 1jjx s ILE 42 N 2.77 4.73 -0.11 2.92 1.01 -0.21 -0.88 121.20 131.42 1jjx s ILE 42 Ca 0.14 0.76 -0.00 0.00 0.00 0.00 0.00 60.65 61.55 1jjx s ILE 42 Cb -0.21 -4.22 0.02 0.00 0.01 0.00 0.00 42.46 38.06 1jjx s ILE 42 CO 0.09 -0.48 -0.08 -0.94 0.00 0.00 0.00 174.94 173.53 1jjx s SER 43 N 1.90 2.15 -0.61 3.58 1.04 -0.35 -1.63 113.70 119.78 1jjx s SER 43 Ca 0.30 -0.30 -0.24 0.00 0.48 0.00 0.00 55.95 56.19 1jjx s SER 43 Cb -0.13 -0.84 0.05 0.00 0.10 0.00 0.00 66.02 65.20 1jjx s SER 43 CO 0.18 -0.11 1.01 -1.10 0.98 0.00 0.00 173.24 174.19 1jjx s GLN 44 N 1.67 3.27 -0.78 4.02 -0.21 -1.26 -0.17 119.66 126.19 1jjx s GLN 44 Ca 0.04 -0.38 -0.08 0.00 0.02 0.00 0.00 55.36 54.97 1jjx s GLN 44 Cb -0.13 -4.11 0.20 0.00 1.00 0.00 0.00 33.01 29.97 1jjx s GLN 44 CO -0.08 -1.67 0.67 -1.21 -2.12 0.00 0.00 175.29 170.88 1jjx s GLU 45 N 4.28 3.20 0.00 2.91 0.41 -0.54 -4.87 118.70 124.09 1jjx s GLU 45 Ca 0.30 -2.66 0.00 0.00 -0.41 0.00 0.00 54.97 52.20 1jjx s GLU 45 Cb -0.13 -4.10 0.00 0.00 -1.78 0.00 0.00 34.13 28.12 1jjx s GLU 45 CO 0.17 -1.24 0.00 0.41 -0.49 0.00 0.00 175.26 174.11 1jjx n GLY 46 N 3.46 2.33 1.20 -1.39 0.00 -1.26 -3.81 105.19 105.72 1jjx n GLY 46 Ca 0.13 0.01 0.00 0.00 0.00 0.00 0.00 46.02 46.16 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 4.58 0.03 -4.86 1.61 9.92 -1.26 -5.12 116.55 121.45 1jjx n ASP 47 Ca 0.00 0.01 -0.31 0.00 -0.53 0.00 0.00 54.79 53.96 1jjx n ASP 47 Cb 0.00 -0.01 -0.01 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 -2.00 3.72 -0.34 -1.24 -2.85 -1.25 -4.95 119.74 110.84 1jjx s LYS 48 Ca 0.00 0.75 -0.20 0.00 -1.00 0.00 0.00 55.97 55.51 1jjx s LYS 48 Cb 0.00 -2.15 -0.00 0.00 -2.06 0.00 0.00 37.83 33.62 1jjx s LYS 48 CO 0.00 -0.40 0.63 0.08 0.10 0.00 0.00 175.35 175.76 1jjx s VAL 49 N -2.90 4.91 -0.42 1.79 1.01 0.18 -1.47 120.40 123.50 1jjx s VAL 49 Ca 0.55 0.66 -0.10 0.00 0.00 0.00 0.00 61.98 63.09 1jjx s VAL 49 Cb -0.11 -4.05 0.08 0.00 0.00 0.00 0.00 36.38 32.30 1jjx s VAL 49 CO 0.44 -0.26 0.27 -0.69 0.00 0.00 0.00 175.10 174.86 1jjx s VAL 50 N 2.67 4.35 -0.29 2.92 1.01 0.75 -1.65 120.40 130.17 1jjx s VAL 50 Ca 0.24 -1.35 -0.17 0.00 0.00 0.00 0.00 61.98 60.71 1jjx s VAL 50 Cb -0.15 -3.65 -0.03 0.00 0.00 0.00 0.00 36.38 32.56 1jjx s VAL 50 CO 0.14 -0.51 0.45 -0.63 0.00 0.00 0.00 175.10 174.55 1jjx s ILE 51 N 1.45 5.11 -0.50 2.22 1.01 0.44 -1.22 121.20 129.72 1jjx s ILE 51 Ca 0.03 0.61 -0.14 0.00 0.00 0.00 0.00 60.65 61.15 1jjx s ILE 51 Cb -0.23 -3.80 0.11 0.00 0.01 0.00 0.00 42.46 38.54 1jjx s ILE 51 CO 0.03 0.05 0.43 -0.13 0.00 0.00 0.00 174.94 175.31 1jjx s ARG 52 N 2.22 2.88 -0.80 2.79 0.52 -0.06 -0.54 118.95 125.95 1jjx s ARG 52 Ca 0.18 -1.59 -0.23 0.00 -0.52 0.00 0.00 55.73 53.57 1jjx s ARG 52 Cb -0.16 -4.15 0.07 0.00 0.52 0.00 0.00 34.95 31.24 1jjx s ARG 52 CO 0.10 -1.19 1.15 0.99 0.02 0.00 0.00 175.30 176.38 1jjx s THR 53 N 1.56 4.23 -0.76 0.02 2.01 -0.45 -1.12 115.64 121.13 1jjx s THR 53 Ca 0.04 -0.57 -0.15 0.00 0.31 0.00 0.00 61.69 61.31 1jjx s THR 53 Cb -0.27 -4.82 0.19 0.00 0.01 0.00 0.00 72.50 67.61 1jjx s THR 53 CO 0.03 -1.64 0.73 -0.76 -0.69 0.00 0.00 174.62 172.30 1jjx s LEU 54 N 4.23 6.47 -0.01 4.42 1.43 -0.31 -2.12 118.68 132.79 1jjx s LEU 54 Ca 0.31 -2.41 0.06 0.00 -1.03 0.00 0.00 54.13 51.07 1jjx s LEU 54 Cb -0.09 -2.23 0.19 0.00 0.03 0.00 0.00 46.19 44.09 1jjx s LEU 54 CO 0.03 -0.69 1.12 -1.54 0.23 0.00 0.00 176.35 175.49 1jjx n SER 55 N 4.51 1.26 0.00 2.29 3.41 -0.94 -0.93 113.62 123.22 1jjx n SER 55 Ca 0.08 -2.03 0.00 0.00 -0.26 0.00 0.00 58.87 56.65 1jjx n SER 55 Cb 0.45 -0.19 0.00 0.00 -0.26 0.00 0.00 64.21 64.21 1jjx n SER 55 CO 0.00 0.00 0.00 0.35 -0.16 0.00 0.00 175.04 175.23 1jjx n THR 56 N 0.12 0.00 0.04 6.66 -2.24 -1.26 -4.52 114.28 113.08 1jjx n THR 56 Ca 0.07 0.00 -0.03 0.00 -2.27 0.00 0.00 64.05 61.82 1jjx n THR 56 Cb 0.22 0.00 -0.01 0.00 -2.10 0.00 0.00 70.33 68.43 1jjx n THR 56 CO 0.00 0.00 0.00 -0.26 -0.57 0.00 0.00 175.07 174.24 1jjx h PHE 57 N 0.00 -0.17 -3.61 4.78 -1.00 -1.99 -3.45 116.94 111.51 1jjx h PHE 57 Ca 0.00 -0.00 -0.65 0.00 2.81 0.00 0.00 57.97 60.13 1jjx h PHE 57 Cb 0.00 0.05 -0.22 0.00 3.61 0.00 0.00 35.95 39.39 1jjx h PHE 57 CO 0.00 -0.10 -0.62 0.15 -1.61 0.00 0.00 178.31 176.12 1jjx s LYS 58 N -2.08 3.67 -0.58 1.51 -0.14 -1.26 -5.07 119.74 115.78 1jjx s LYS 58 Ca -0.03 -0.47 0.04 0.00 -1.36 0.00 0.00 55.97 54.15 1jjx s LYS 58 Cb 0.00 -3.30 0.15 0.00 -1.68 0.00 0.00 37.83 33.01 1jjx s LYS 58 CO 0.08 -0.15 0.38 -0.80 -0.76 0.00 0.00 175.35 174.10 1jjx s ASN 59 N 1.50 4.14 0.05 2.83 0.01 -1.26 -2.22 114.94 119.99 1jjx s ASN 59 Ca 0.06 -3.35 0.04 0.00 -0.71 0.00 0.00 52.86 48.89 1jjx s ASN 59 Cb -0.15 -1.41 -0.04 0.00 0.41 0.00 0.00 41.25 40.06 1jjx s ASN 59 CO 0.03 -0.16 -0.01 0.28 -1.51 0.00 0.00 177.10 175.73 1jjx s THR 60 N -0.70 4.02 -0.13 1.60 -1.32 -0.90 -4.94 115.64 113.27 1jjx s THR 60 Ca 0.22 -0.84 -0.04 0.00 -1.21 0.00 0.00 61.69 59.82 1jjx s THR 60 Cb -0.12 -2.86 -0.04 0.00 -1.51 0.00 0.00 72.50 67.97 1jjx s THR 60 CO -0.10 0.23 0.03 -1.83 -2.21 0.00 0.00 174.62 170.74 1jjx s GLU 61 N -1.97 3.45 -0.32 7.08 1.03 -1.26 -1.34 118.70 125.38 1jjx s GLU 61 Ca 0.23 -0.37 0.02 0.00 0.03 0.00 0.00 54.97 54.88 1jjx s GLU 61 Cb -0.12 -2.99 0.09 0.00 -0.80 0.00 0.00 34.13 30.32 1jjx s GLU 61 CO 0.14 0.51 0.05 0.42 -1.33 0.00 0.00 175.26 175.05 1jjx s ILE 62 N -0.32 1.72 -0.30 1.83 1.01 0.30 -4.96 121.20 120.48 1jjx s ILE 62 Ca 0.08 -1.89 -0.06 0.00 0.00 0.00 0.00 60.65 58.78 1jjx s ILE 62 Cb -0.12 -2.24 0.02 0.00 0.01 0.00 0.00 42.46 40.14 1jjx s ILE 62 CO 0.02 -0.56 0.06 -0.94 0.00 0.00 0.00 174.94 173.52 1jjx s SER 63 N 1.20 5.05 -0.02 3.58 1.04 -1.26 -0.42 113.70 122.88 1jjx s SER 63 Ca 0.08 -0.92 -0.01 0.00 0.48 0.00 0.00 55.95 55.58 1jjx s SER 63 Cb -0.18 -1.83 0.01 0.00 0.10 0.00 0.00 66.02 64.11 1jjx s SER 63 CO -0.14 -0.23 0.05 0.72 0.98 0.00 0.00 173.24 174.62 1jjx s PHE 64 N 1.42 -0.05 -0.38 5.02 -0.71 -0.66 -4.84 117.98 117.79 1jjx s PHE 64 Ca 0.00 0.13 0.03 0.00 -1.04 0.00 0.00 56.93 56.05 1jjx s PHE 64 Cb -0.18 0.00 0.30 0.00 -1.21 0.00 0.00 43.02 41.94 1jjx s PHE 64 CO 0.01 -0.03 1.24 1.04 -1.34 0.00 0.00 175.22 176.15 1jjx n GLN 65 N 3.14 1.95 -2.40 1.99 6.02 -1.26 -0.65 117.38 126.17 1jjx n GLN 65 Ca -0.13 -1.28 -0.05 0.00 -0.01 0.00 0.00 57.00 55.53 1jjx n GLN 65 Cb 0.59 -1.62 -0.04 0.00 1.02 0.00 0.00 30.24 30.19 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 -0.01 -5.48 0.00 1.08 4.77 -1.26 -4.66 117.00 111.44 1jjx n LEU 66 Ca 0.20 1.98 0.00 0.00 -0.03 0.00 0.00 56.01 58.16 1jjx n LEU 66 Cb 0.86 -2.92 0.00 0.00 -2.33 0.00 0.00 43.42 39.03 1jjx n LEU 66 CO 0.21 -3.37 0.00 0.61 -1.33 0.00 0.00 177.39 173.51 1jjx n GLY 67 N 1.44 0.82 3.71 -0.72 0.00 -0.03 -4.99 105.19 105.42 1jjx n GLY 67 Ca -0.35 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.28 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 -0.24 4.37 -0.42 1.61 2.56 -1.26 -4.84 118.70 120.48 1jjx s GLU 68 Ca 0.00 0.65 -0.22 0.00 0.00 0.00 0.00 54.97 55.40 1jjx s GLU 68 Cb 0.00 -3.45 0.02 0.00 2.00 0.00 0.00 34.13 32.69 1jjx s GLU 68 CO 0.00 0.08 0.72 -2.00 -0.56 0.00 0.00 175.26 173.50 1jjx s GLU 69 N 0.82 3.48 0.11 4.30 2.12 -1.26 -4.20 118.70 124.07 1jjx s GLU 69 Ca 0.31 -0.08 0.08 0.00 0.36 0.00 0.00 54.97 55.64 1jjx s GLU 69 Cb -0.16 -3.90 -0.04 0.00 0.26 0.00 0.00 34.13 30.29 1jjx s GLU 69 CO 0.14 -0.98 -0.12 -0.59 -0.54 0.00 0.00 175.26 173.17 1jjx s PHE 70 N 3.03 2.68 -0.01 5.30 -0.71 -0.32 -4.81 117.98 123.15 1jjx s PHE 70 Ca 0.27 -0.19 -0.26 0.00 -1.04 0.00 0.00 56.93 55.71 1jjx s PHE 70 Cb -0.13 -1.40 -0.04 0.00 -1.21 0.00 0.00 43.02 40.24 1jjx s PHE 70 CO 0.19 0.42 0.83 -0.51 -1.34 0.00 0.00 175.22 174.82 1jjx s ASP 71 N -2.23 7.20 -0.26 1.98 -0.00 -1.26 -0.13 116.67 121.97 1jjx s ASP 71 Ca 0.21 1.45 0.02 0.00 -0.00 0.00 0.00 52.55 54.23 1jjx s ASP 71 Cb -0.11 -2.49 0.07 0.00 -0.00 0.00 0.00 42.92 40.39 1jjx s ASP 71 CO 0.13 -0.14 -0.06 -0.70 -0.00 0.00 0.00 175.17 174.40 1jjx s GLU 72 N 0.66 1.85 -0.69 8.23 2.56 -0.54 -4.87 118.70 125.89 1jjx s GLU 72 Ca 0.43 -1.28 -0.27 0.00 0.00 0.00 0.00 54.97 53.86 1jjx s GLU 72 Cb -0.20 -2.79 0.02 0.00 2.00 0.00 0.00 34.13 33.16 1jjx s GLU 72 CO 0.23 -0.65 1.38 0.99 -0.56 0.00 0.00 175.26 176.66 1jjx s THR 73 N 1.20 3.69 0.89 -1.70 2.01 -1.26 -1.26 115.64 119.21 1jjx s THR 73 Ca -0.04 0.44 -0.15 0.00 0.31 0.00 0.00 61.69 62.25 1jjx s THR 73 Cb -0.19 -4.70 0.21 0.00 0.01 0.00 0.00 72.50 67.82 1jjx s THR 73 CO -0.07 -1.60 1.16 0.35 -0.69 0.00 0.00 174.62 173.78 1jjx n THR 74 N 6.59 0.00 0.00 -0.82 -2.24 -0.90 -4.80 114.28 112.11 1jjx n THR 74 Ca 0.07 -0.83 0.00 0.00 -2.27 0.00 0.00 64.05 61.02 1jjx n THR 74 Cb 0.50 -1.54 0.00 0.00 -2.10 0.00 0.00 70.33 67.19 1jjx n THR 74 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1jjx n ALA 75 N -3.84 0.88 -0.91 6.98 0.00 -1.26 -0.87 120.51 121.49 1jjx n ALA 75 Ca -0.19 0.00 0.08 0.00 0.00 0.00 0.00 53.44 53.33 1jjx n ALA 75 Cb 0.51 -0.82 0.27 0.00 0.00 0.00 0.00 19.45 19.41 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 -1.34 4.05 -0.34 0.00 8.00 -1.26 -4.77 116.55 120.88 1jjx n ASP 76 Ca 0.00 -2.91 -0.04 0.00 0.71 0.00 0.00 54.79 52.55 1jjx n ASP 76 Cb 0.08 -0.54 -0.02 0.00 -0.02 0.00 0.00 41.12 40.62 1jjx n ASP 76 CO 0.00 0.00 0.00 -0.90 -0.39 0.00 0.00 177.20 175.91 1jjx n ASP 77 N -0.26 -4.82 -4.69 -2.24 5.75 -0.05 -5.00 116.55 105.24 1jjx n ASP 77 Ca 0.21 0.10 -0.42 0.00 -0.01 0.00 0.00 54.79 54.67 1jjx n ASP 77 Cb 0.89 -3.21 -0.03 0.00 -1.03 0.00 0.00 41.12 37.75 1jjx n ASP 77 CO 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 177.20 177.09 1jjx s ARG 78 N -2.05 4.40 -0.67 0.11 1.70 -1.26 -4.65 118.95 116.53 1jjx s ARG 78 Ca 0.00 1.57 -0.25 0.00 -0.47 0.00 0.00 55.73 56.58 1jjx s ARG 78 Cb 0.00 -3.52 0.05 0.00 -0.57 0.00 0.00 34.95 30.90 1jjx s ARG 78 CO 0.00 -0.36 1.10 0.54 -1.08 0.00 0.00 175.30 175.51 1jjx s ASN 79 N 1.28 6.21 -0.21 -2.89 2.20 -1.26 -2.11 114.94 118.17 1jjx s ASN 79 Ca 0.53 -0.60 -0.10 0.00 -0.94 0.00 0.00 52.86 51.76 1jjx s ASN 79 Cb -0.23 -2.49 -0.05 0.00 -2.00 0.00 0.00 41.25 36.49 1jjx s ASN 79 CO 0.22 -1.57 0.13 0.00 -2.94 0.00 0.00 177.10 172.93 1jjx s LYS 81 N 0.61 2.77 -0.23 0.00 3.01 -0.02 -1.47 119.74 124.42 1jjx s LYS 81 Ca 0.07 0.33 -0.01 0.00 -1.01 0.00 0.00 55.97 55.35 1jjx s LYS 81 Cb -0.12 -4.38 0.02 0.00 -1.01 0.00 0.00 37.83 32.33 1jjx s LYS 81 CO 0.01 -2.61 -0.10 -1.12 0.51 0.00 0.00 175.35 172.04 1jjx s SER 82 N 6.98 4.01 -0.09 2.83 0.01 0.82 -1.16 113.70 127.10 1jjx s SER 82 Ca 0.59 -0.74 0.03 0.00 1.31 0.00 0.00 55.95 57.15 1jjx s SER 82 Cb -0.11 -1.63 0.00 0.00 0.21 0.00 0.00 66.02 64.50 1jjx s SER 82 CO 0.18 -0.07 -0.21 0.54 0.41 0.00 0.00 173.24 174.08 1jjx s VAL 83 N 1.34 1.83 -0.22 3.43 0.11 -0.43 -1.17 120.40 125.29 1jjx s VAL 83 Ca 0.02 -0.88 0.02 0.00 -2.93 0.00 0.00 61.98 58.21 1jjx s VAL 83 Cb -0.15 -1.60 0.05 0.00 -1.53 0.00 0.00 36.38 33.14 1jjx s VAL 83 CO -0.06 0.51 -0.12 -0.69 -3.33 0.00 0.00 175.10 171.41 1jjx s VAL 84 N 0.46 1.91 -0.13 2.04 1.01 -1.26 -0.86 120.40 123.58 1jjx s VAL 84 Ca -0.17 -1.26 -0.01 0.00 0.00 0.00 0.00 61.98 60.54 1jjx s VAL 84 Cb -0.17 -1.97 -0.02 0.00 0.00 0.00 0.00 36.38 34.22 1jjx s VAL 84 CO 0.07 0.13 -0.10 -0.44 0.00 0.00 0.00 175.10 174.76 1jjx s SER 85 N 1.26 4.27 -0.56 3.32 0.01 -1.04 -0.85 113.70 120.11 1jjx s SER 85 Ca -0.04 -0.24 -0.21 0.00 1.31 0.00 0.00 55.95 56.77 1jjx s SER 85 Cb -0.17 -1.59 0.07 0.00 0.21 0.00 0.00 66.02 64.53 1jjx s SER 85 CO -0.08 0.19 0.78 -0.22 0.41 0.00 0.00 173.24 174.32 1jjx s LEU 86 N 0.22 4.74 -1.23 2.44 0.20 -1.26 -1.12 118.68 122.67 1jjx s LEU 86 Ca -0.06 -0.91 -0.15 0.00 0.69 0.00 0.00 54.13 53.70 1jjx s LEU 86 Cb -0.15 -2.50 0.15 0.00 -0.43 0.00 0.00 46.19 43.26 1jjx s LEU 86 CO 0.04 -1.12 1.51 -0.62 -0.29 0.00 0.00 176.35 175.88 1jjx s ASP 87 N 3.11 7.02 0.00 3.68 2.15 0.31 -4.79 116.67 128.15 1jjx s ASP 87 Ca 0.19 -2.87 0.00 0.00 0.43 0.00 0.00 52.55 50.30 1jjx s ASP 87 Cb -0.18 -2.45 0.00 0.00 -0.30 0.00 0.00 42.92 39.99 1jjx s ASP 87 CO 0.12 -0.85 0.00 0.61 -0.17 0.00 0.00 175.17 174.88 1jjx n GLY 88 N 4.42 2.41 2.46 2.66 0.00 -1.26 -3.40 105.19 112.49 1jjx n GLY 88 Ca 0.40 0.01 -0.17 0.00 0.00 0.00 0.00 46.02 46.25 1jjx n GLY 88 CO 0.00 0.00 0.00 2.09 0.00 0.00 0.00 173.32 175.41 1jjx n ASP 89 N 5.08 1.89 -3.28 1.61 5.75 -1.26 -4.62 116.55 121.72 1jjx n ASP 89 Ca 0.00 -3.08 -0.07 0.00 -0.01 0.00 0.00 54.79 51.63 1jjx n ASP 89 Cb 0.00 -0.57 -0.05 0.00 -1.03 0.00 0.00 41.12 39.47 1jjx n ASP 89 CO 0.00 0.00 0.00 -0.75 -0.11 0.00 0.00 177.20 176.34 1jjx s LYS 90 N -2.89 0.43 -0.34 0.11 2.20 -1.22 -4.57 119.74 113.47 1jjx s LYS 90 Ca 0.38 0.21 -0.29 0.00 -0.36 0.00 0.00 55.97 55.91 1jjx s LYS 90 Cb 0.38 -0.22 0.01 0.00 -1.51 0.00 0.00 37.83 36.48 1jjx s LYS 90 CO -0.06 -1.02 1.21 -0.51 -0.36 0.00 0.00 175.35 174.61 1jjx s LEU 91 N 2.59 3.85 -0.42 5.43 1.43 -0.81 -0.53 118.68 130.21 1jjx s LEU 91 Ca 0.10 1.03 -0.07 0.00 -1.03 0.00 0.00 54.13 54.16 1jjx s LEU 91 Cb -0.12 -3.54 0.10 0.00 0.03 0.00 0.00 46.19 42.65 1jjx s LEU 91 CO -0.29 -1.06 0.25 -0.69 0.23 0.00 0.00 176.35 174.79 1jjx s VAL 92 N 4.22 3.88 -0.45 -1.59 1.01 -0.28 -0.84 120.40 126.34 1jjx s VAL 92 Ca 0.52 -1.70 -0.24 0.00 0.00 0.00 0.00 61.98 60.56 1jjx s VAL 92 Cb -0.14 -3.50 0.03 0.00 0.00 0.00 0.00 36.38 32.77 1jjx s VAL 92 CO 0.22 -0.62 0.82 -2.28 0.00 0.00 0.00 175.10 173.25 1jjx s HIS 93 N 1.31 2.97 -0.39 5.22 2.46 -0.75 -2.49 115.29 123.64 1jjx s HIS 93 Ca 0.05 0.22 -0.13 0.00 0.47 0.00 0.00 55.06 55.67 1jjx s HIS 93 Cb -0.24 -3.74 0.02 0.00 -0.13 0.00 0.00 32.58 28.49 1jjx s HIS 93 CO -0.01 -1.02 0.25 0.42 -2.47 0.00 0.00 174.74 171.92 1jjx s ILE 94 N 3.41 4.94 -0.22 0.89 1.01 -0.04 -0.87 121.20 130.32 1jjx s ILE 94 Ca 0.32 -0.72 -0.15 0.00 0.00 0.00 0.00 60.65 60.10 1jjx s ILE 94 Cb -0.12 -3.74 -0.04 0.00 0.01 0.00 0.00 42.46 38.58 1jjx s ILE 94 CO 0.24 -0.25 0.35 -1.10 0.00 0.00 0.00 174.94 174.17 1jjx s GLN 95 N 1.62 4.14 -0.19 2.79 -0.21 -0.22 -1.31 119.66 126.28 1jjx s GLN 95 Ca 0.04 0.09 -0.03 0.00 0.02 0.00 0.00 55.36 55.47 1jjx s GLN 95 Cb -0.19 -3.55 -0.01 0.00 1.00 0.00 0.00 33.01 30.26 1jjx s GLN 95 CO 0.08 -0.04 -0.05 0.15 -2.12 0.00 0.00 175.29 173.31 1jjx s LYS 96 N 1.34 3.46 -0.21 2.91 1.02 -0.31 -2.06 119.74 125.88 1jjx s LYS 96 Ca 0.16 -0.60 -0.10 0.00 0.02 0.00 0.00 55.97 55.44 1jjx s LYS 96 Cb -0.15 -2.94 0.08 0.00 -0.52 0.00 0.00 37.83 34.31 1jjx s LYS 96 CO 0.07 -0.02 0.50 1.67 -0.92 0.00 0.00 175.35 176.65 1jjx s TRP 97 N 1.03 -0.83 -1.62 3.18 -2.14 -0.56 -0.84 118.94 117.16 1jjx s TRP 97 Ca 0.01 1.64 -0.02 0.00 2.66 0.00 0.00 56.10 60.39 1jjx s TRP 97 Cb -0.15 0.41 0.01 0.00 -3.10 0.00 0.00 33.47 30.64 1jjx s TRP 97 CO 0.00 -0.45 0.22 -0.25 -2.66 0.00 0.00 176.95 173.81 1jjx n ASP 98 N 4.62 -5.69 0.00 -2.66 9.92 -1.26 -0.89 116.55 120.60 1jjx n ASP 98 Ca -0.18 -0.10 0.00 0.00 -0.53 0.00 0.00 54.79 53.98 1jjx n ASP 98 Cb 0.54 -4.69 0.00 0.00 -0.64 0.00 0.00 41.12 36.33 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 -1.17 3.05 3.84 0.44 0.00 -1.26 -5.06 105.19 105.03 1jjx n GLY 99 Ca -0.18 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.48 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 -0.10 3.97 -0.03 1.61 1.02 -0.07 -5.11 119.74 121.03 1jjx s LYS 100 Ca 0.00 0.47 0.02 0.00 0.02 0.00 0.00 55.97 56.48 1jjx s LYS 100 Cb 0.00 -3.03 0.01 0.00 -0.52 0.00 0.00 37.83 34.29 1jjx s LYS 100 CO 0.00 0.55 -0.07 -2.00 -0.92 0.00 0.00 175.35 172.91 1jjx s GLU 101 N -1.69 0.86 -0.05 1.68 2.12 -1.26 -1.50 118.70 118.85 1jjx s GLU 101 Ca 0.34 -0.22 0.04 0.00 0.36 0.00 0.00 54.97 55.48 1jjx s GLU 101 Cb -0.16 -0.82 -0.00 0.00 0.26 0.00 0.00 34.13 33.41 1jjx s GLU 101 CO 0.18 0.05 -0.16 -0.08 -0.54 0.00 0.00 175.26 174.70 1jjx s THR 102 N 0.40 1.38 -0.12 -1.70 -1.32 -0.88 -4.57 115.64 108.82 1jjx s THR 102 Ca -0.06 -0.68 0.01 0.00 -1.21 0.00 0.00 61.69 59.75 1jjx s THR 102 Cb -0.10 -1.19 -0.01 0.00 -1.51 0.00 0.00 72.50 69.69 1jjx s THR 102 CO 0.00 0.40 -0.16 0.54 -2.21 0.00 0.00 174.62 173.19 1jjx s ASN 103 N 0.11 3.71 -0.40 8.08 2.20 -0.64 -1.05 114.94 126.94 1jjx s ASN 103 Ca -0.05 -0.41 -0.05 0.00 -0.94 0.00 0.00 52.86 51.41 1jjx s ASN 103 Cb -0.12 -1.55 0.10 0.00 -2.00 0.00 0.00 41.25 37.68 1jjx s ASN 103 CO 0.02 0.16 0.21 -0.36 -2.94 0.00 0.00 177.10 174.19 1jjx s PHE 104 N 0.39 3.48 -0.42 1.54 0.08 -0.05 -0.97 117.98 122.03 1jjx s PHE 104 Ca -0.13 -2.12 -0.20 0.00 0.12 0.00 0.00 56.93 54.60 1jjx s PHE 104 Cb -0.16 -3.07 0.02 0.00 -0.57 0.00 0.00 43.02 39.23 1jjx s PHE 104 CO 0.06 -0.93 0.63 0.08 -0.10 0.00 0.00 175.22 174.96 1jjx s VAL 105 N 1.23 4.85 -0.23 -0.44 1.01 0.25 -1.80 120.40 125.26 1jjx s VAL 105 Ca 0.05 0.21 -0.05 0.00 0.00 0.00 0.00 61.98 62.19 1jjx s VAL 105 Cb -0.23 -4.17 -0.01 0.00 0.00 0.00 0.00 36.38 31.97 1jjx s VAL 105 CO -0.02 -0.53 -0.01 -0.60 0.00 0.00 0.00 175.10 173.94 1jjx s ARG 106 N 2.77 3.40 0.03 2.72 3.52 -0.02 -0.89 118.95 130.48 1jjx s ARG 106 Ca 0.23 -0.62 0.05 0.00 -0.13 0.00 0.00 55.73 55.25 1jjx s ARG 106 Cb -0.14 -3.11 -0.02 0.00 -1.56 0.00 0.00 34.95 30.12 1jjx s ARG 106 CO 0.18 -0.22 -0.15 -1.83 -0.81 0.00 0.00 175.30 172.47 1jjx s GLU 107 N 1.51 1.01 -0.53 5.12 -1.05 -0.70 -1.93 118.70 122.12 1jjx s GLU 107 Ca 0.05 -0.74 -0.23 0.00 -0.15 0.00 0.00 54.97 53.91 1jjx s GLU 107 Cb -0.15 -1.02 0.04 0.00 -0.44 0.00 0.00 34.13 32.57 1jjx s GLU 107 CO -0.01 0.26 0.86 0.42 0.95 0.00 0.00 175.26 177.74 1jjx s ILE 108 N -0.77 4.51 -0.49 1.83 -1.09 -1.26 -1.01 121.20 122.92 1jjx s ILE 108 Ca 0.03 0.12 -0.12 0.00 -2.23 0.00 0.00 60.65 58.45 1jjx s ILE 108 Cb -0.08 -4.47 0.11 0.00 -1.58 0.00 0.00 42.46 36.45 1jjx s ILE 108 CO 0.01 -1.02 0.40 -0.75 -1.23 0.00 0.00 174.94 172.35 1jjx s LYS 109 N 3.62 2.74 -1.27 2.79 2.47 0.64 -4.68 119.74 126.05 1jjx s LYS 109 Ca 0.27 -1.67 -0.08 0.00 -1.56 0.00 0.00 55.97 52.93 1jjx s LYS 109 Cb -0.14 -4.07 -0.01 0.00 -1.46 0.00 0.00 37.83 32.15 1jjx s LYS 109 CO 0.18 -1.20 0.64 -3.47 0.16 0.00 0.00 175.35 171.66 1jjx n ASP 110 N 5.07 -2.55 0.00 1.43 2.03 -1.26 -2.46 116.55 118.81 1jjx n ASP 110 Ca -0.11 -0.95 0.00 0.00 0.52 0.00 0.00 54.79 54.25 1jjx n ASP 110 Cb 0.41 -3.51 0.00 0.00 -0.72 0.00 0.00 41.12 37.30 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 -1.74 2.29 3.88 0.27 0.00 -1.26 -5.05 105.19 103.58 1jjx n GLY 111 Ca -0.22 -0.19 -0.34 0.00 0.00 0.00 0.00 46.02 45.27 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 3.66 -0.33 1.61 1.02 -1.03 -4.75 119.74 119.92 1jjx s LYS 112 Ca 0.00 0.01 -0.24 0.00 0.02 0.00 0.00 55.97 55.76 1jjx s LYS 112 Cb 0.00 -2.98 0.01 0.00 -0.52 0.00 0.00 37.83 34.33 1jjx s LYS 112 CO 0.00 0.56 0.82 1.41 -0.92 0.00 0.00 175.35 177.23 1jjx s MET 113 N -2.08 3.90 -0.46 1.68 -2.45 -0.21 -0.26 119.30 119.42 1jjx s MET 113 Ca 0.33 0.55 -0.19 0.00 -1.25 0.00 0.00 55.69 55.14 1jjx s MET 113 Cb -0.13 -3.76 0.04 0.00 1.25 0.00 0.00 34.83 32.23 1jjx s MET 113 CO 0.19 -0.77 0.55 0.08 1.05 0.00 0.00 175.02 176.13 1jjx s VAL 114 N 3.10 4.95 -0.42 10.11 1.01 -0.18 -0.81 120.40 138.16 1jjx s VAL 114 Ca 0.34 -0.33 -0.06 0.00 0.00 0.00 0.00 61.98 61.93 1jjx s VAL 114 Cb -0.13 -4.18 0.10 0.00 0.00 0.00 0.00 36.38 32.17 1jjx s VAL 114 CO 0.15 -0.61 0.24 -0.32 0.00 0.00 0.00 175.10 174.55 1jjx s MET 115 N 2.46 2.28 -0.48 2.72 0.00 -0.64 -1.72 119.30 123.92 1jjx s MET 115 Ca 0.15 -1.70 -0.19 0.00 0.00 0.00 0.00 55.69 53.96 1jjx s MET 115 Cb -0.17 -3.69 0.05 0.00 0.00 0.00 0.00 34.83 31.01 1jjx s MET 115 CO 0.14 -1.05 0.58 0.99 0.00 0.00 0.00 175.02 175.67 1jjx s THR 116 N 1.27 4.93 -0.37 10.11 2.01 -0.06 -1.01 115.64 132.51 1jjx s THR 116 Ca 0.06 -0.45 -0.20 0.00 0.31 0.00 0.00 61.69 61.41 1jjx s THR 116 Cb -0.24 -4.23 0.01 0.00 0.01 0.00 0.00 72.50 68.05 1jjx s THR 116 CO -0.02 -0.70 0.61 -0.76 -0.69 0.00 0.00 174.62 173.06 1jjx s LEU 117 N 2.50 4.32 -0.18 4.42 1.02 0.44 -0.59 118.68 130.61 1jjx s LEU 117 Ca 0.15 0.03 0.01 0.00 0.02 0.00 0.00 54.13 54.33 1jjx s LEU 117 Cb -0.19 -2.74 0.02 0.00 0.02 0.00 0.00 46.19 43.31 1jjx s LEU 117 CO 0.13 -0.61 -0.19 -0.89 0.02 0.00 0.00 176.35 174.81 1jjx s THR 118 N 2.67 1.97 -0.95 5.49 2.01 -0.14 -1.19 115.64 125.49 1jjx s THR 118 Ca 0.23 -0.89 -0.03 0.00 0.31 0.00 0.00 61.69 61.31 1jjx s THR 118 Cb -0.15 -1.79 0.25 0.00 0.01 0.00 0.00 72.50 70.82 1jjx s THR 118 CO 0.15 0.51 0.95 0.33 -0.69 0.00 0.00 174.62 175.88 1jjx n PHE 119 N 4.65 4.15 0.00 4.92 7.35 -0.36 -1.62 117.46 136.54 1jjx n PHE 119 Ca -0.20 -3.88 0.00 0.00 -0.76 0.00 0.00 57.45 52.61 1jjx n PHE 119 Cb 0.50 -1.23 0.00 0.00 0.35 0.00 0.00 39.48 39.10 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 2.12 0.64 0.09 7.13 0.00 -1.26 -2.37 105.19 111.54 1jjx n GLY 120 Ca 0.24 0.53 -0.12 0.00 0.00 0.00 0.00 46.02 46.66 1jjx n GLY 120 CO 0.00 0.00 0.00 -1.80 0.00 0.00 0.00 173.32 171.52 1jjx h ASP 121 N 0.00 0.19 -3.64 1.61 3.58 -2.01 -3.46 116.42 112.70 1jjx h ASP 121 Ca 0.00 -0.26 -0.62 0.00 0.42 0.00 0.00 57.03 56.58 1jjx h ASP 121 Cb 0.00 -0.06 -0.12 0.00 1.72 0.00 0.00 39.33 40.87 1jjx h ASP 121 CO 0.00 1.21 0.45 -0.69 -2.88 0.00 0.00 179.24 177.33 1jjx s VAL 122 N -2.65 4.57 -0.23 2.25 1.01 -1.00 -5.02 120.40 119.34 1jjx s VAL 122 Ca -0.04 0.55 -0.02 0.00 0.00 0.00 0.00 61.98 62.47 1jjx s VAL 122 Cb 0.08 -4.37 0.01 0.00 0.00 0.00 0.00 36.38 32.10 1jjx s VAL 122 CO 0.84 -0.77 -0.07 -0.69 0.00 0.00 0.00 175.10 174.41 1jjx s VAL 123 N 3.49 3.02 -0.10 2.92 1.01 -1.26 -1.23 120.40 128.24 1jjx s VAL 123 Ca 0.33 -0.75 0.03 0.00 0.00 0.00 0.00 61.98 61.59 1jjx s VAL 123 Cb -0.11 -2.42 0.01 0.00 0.00 0.00 0.00 36.38 33.86 1jjx s VAL 123 CO 0.24 0.36 -0.19 0.00 0.00 0.00 0.00 175.10 175.51 1jjx s ALA 124 N 1.40 1.87 -0.30 5.51 0.00 -0.34 -4.86 121.76 125.04 1jjx s ALA 124 Ca 0.04 -0.82 -0.09 0.00 0.00 0.00 0.00 51.96 51.09 1jjx s ALA 124 Cb -0.15 -0.81 -0.00 0.00 0.00 0.00 0.00 23.12 22.16 1jjx s ALA 124 CO -0.05 0.08 0.12 0.08 0.00 0.00 0.00 175.76 176.00 1jjx s VAL 125 N 0.69 4.38 -0.23 0.00 1.01 -0.86 -0.42 120.40 124.97 1jjx s VAL 125 Ca -0.12 -0.50 -0.14 0.00 0.00 0.00 0.00 61.98 61.22 1jjx s VAL 125 Cb -0.16 -3.23 -0.04 0.00 0.00 0.00 0.00 36.38 32.94 1jjx s VAL 125 CO 0.03 0.08 0.30 -0.13 0.00 0.00 0.00 175.10 175.38 1jjx s ARG 126 N 1.58 4.10 -0.45 2.72 0.52 -0.18 -0.58 118.95 126.66 1jjx s ARG 126 Ca 0.04 -0.01 -0.13 0.00 -0.52 0.00 0.00 55.73 55.10 1jjx s ARG 126 Cb -0.17 -3.56 0.07 0.00 0.52 0.00 0.00 34.95 31.80 1jjx s ARG 126 CO 0.05 -0.05 0.34 -1.01 0.02 0.00 0.00 175.30 174.65 1jjx s HIS 127 N 1.37 3.27 -0.16 -0.53 3.76 -0.32 -1.62 115.29 121.06 1jjx s HIS 127 Ca 0.14 -1.06 -0.05 0.00 -0.15 0.00 0.00 55.06 53.94 1jjx s HIS 127 Cb -0.15 -3.02 -0.03 0.00 1.11 0.00 0.00 32.58 30.49 1jjx s HIS 127 CO 0.07 -0.79 -0.01 0.71 -0.85 0.00 0.00 174.74 173.88 1jjx s TYR 128 N 1.58 3.09 0.24 1.40 2.02 0.01 -0.83 117.35 124.85 1jjx s TYR 128 Ca 0.04 -0.21 0.03 0.00 -0.37 0.00 0.00 57.07 56.56 1jjx s TYR 128 Cb -0.23 -2.00 -0.03 0.00 -0.40 0.00 0.00 41.96 39.30 1jjx s TYR 128 CO 0.06 0.01 0.39 -1.21 -1.57 0.00 0.00 175.55 173.22 1jjx s GLU 129 N 0.39 3.46 -0.09 -0.62 2.02 -0.40 -1.05 118.70 122.41 1jjx s GLU 129 Ca -0.02 -0.57 -0.20 0.00 0.02 0.00 0.00 54.97 54.20 1jjx s GLU 129 Cb -0.14 -2.85 -0.04 0.00 0.10 0.00 0.00 34.13 31.20 1jjx s GLU 129 CO 0.02 0.39 0.56 0.21 0.02 0.00 0.00 175.26 176.46 1jjx s LYS 130 N -3.79 4.36 0.00 1.61 2.20 -1.26 -0.66 119.74 122.21 1jjx s LYS 130 Ca 0.36 0.61 0.00 0.00 -0.36 0.00 0.00 55.97 56.58 1jjx s LYS 130 Cb -0.10 -3.43 0.00 0.00 -1.51 0.00 0.00 37.83 32.79 1jjx s LYS 130 CO 0.30 0.15 0.00 0.00 -0.36 0.00 0.00 175.35 175.45