#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 0.26 -0.67 1.45 4.57 -2.04 -2.43 114.58 115.73 1jjx h GLU 2 Ca 0.00 -0.06 0.17 0.00 -1.18 0.00 0.00 59.36 58.30 1jjx h GLU 2 Cb 0.00 -0.04 -0.03 0.00 -0.16 0.00 0.00 28.75 28.52 1jjx h GLU 2 CO 0.00 0.38 0.47 0.00 -1.18 0.00 0.00 179.01 178.68 1jjx h ALA 3 N 1.64 2.45 0.00 2.92 0.00 -2.06 -2.35 119.26 121.86 1jjx h ALA 3 Ca 0.05 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 54.95 1jjx h ALA 3 Cb 0.35 0.02 0.00 0.00 0.00 0.00 0.00 17.79 18.16 1jjx h ALA 3 CO 0.02 -0.64 0.00 0.74 0.00 0.00 0.00 179.25 179.37 1jjx h PHE 4 N 0.13 0.00 -1.94 0.00 0.04 -1.86 -3.45 116.94 109.85 1jjx h PHE 4 Ca 0.32 0.00 -0.52 0.00 2.80 0.00 0.00 57.97 60.58 1jjx h PHE 4 Cb 1.10 0.00 -0.07 0.00 2.20 0.00 0.00 35.95 39.18 1jjx h PHE 4 CO -0.00 0.00 1.18 0.00 -0.60 0.00 0.00 178.31 178.89 1jjx s ALA 6 N 6.86 -1.72 -0.37 0.00 0.00 -0.74 -4.98 121.76 120.83 1jjx s ALA 6 Ca 0.48 0.35 -0.28 0.00 0.00 0.00 0.00 51.96 52.51 1jjx s ALA 6 Cb -0.08 0.58 0.02 0.00 0.00 0.00 0.00 23.12 23.64 1jjx s ALA 6 CO 0.12 -0.96 1.03 0.99 0.00 0.00 0.00 175.76 176.93 1jjx s THR 7 N -3.21 4.48 -0.31 0.00 2.01 -1.26 -1.58 115.64 115.78 1jjx s THR 7 Ca 0.11 1.44 -0.08 0.00 0.31 0.00 0.00 61.69 63.47 1jjx s THR 7 Cb -0.01 -4.42 0.00 0.00 0.01 0.00 0.00 72.50 68.08 1jjx s THR 7 CO -0.01 -0.59 0.12 0.26 -0.69 0.00 0.00 174.62 173.71 1jjx s TRP 8 N 3.73 3.17 -0.13 4.92 0.52 -0.27 -0.43 118.94 130.44 1jjx s TRP 8 Ca 0.43 -0.76 -0.13 0.00 0.02 0.00 0.00 56.10 55.66 1jjx s TRP 8 Cb -0.11 -2.32 -0.05 0.00 -1.15 0.00 0.00 33.47 29.85 1jjx s TRP 8 CO 0.19 -0.51 0.30 0.15 0.02 0.00 0.00 176.95 177.10 1jjx s LYS 9 N 1.56 4.10 0.05 4.98 1.02 0.08 -0.99 119.74 130.55 1jjx s LYS 9 Ca 0.04 0.13 -0.31 0.00 0.02 0.00 0.00 55.97 55.86 1jjx s LYS 9 Cb -0.17 -3.36 -0.06 0.00 -0.52 0.00 0.00 37.83 33.71 1jjx s LYS 9 CO 0.05 0.38 1.35 -1.17 -0.92 0.00 0.00 175.35 175.03 1jjx s LEU 10 N 0.03 4.34 -0.24 3.17 1.98 -1.26 -1.66 118.68 125.04 1jjx s LEU 10 Ca 0.18 2.15 0.01 0.00 -2.89 0.00 0.00 54.13 53.58 1jjx s LEU 10 Cb -0.14 -3.57 -0.18 0.00 0.66 0.00 0.00 46.19 42.96 1jjx s LEU 10 CO 0.06 -0.64 -0.16 0.35 -1.89 0.00 0.00 176.35 174.07 1jjx n THR 11 N 4.26 1.52 -3.66 3.68 -2.24 0.34 -4.96 114.28 113.23 1jjx n THR 11 Ca 0.12 -0.58 -0.06 0.00 -2.27 0.00 0.00 64.05 61.25 1jjx n THR 11 Cb 0.44 -1.45 -0.08 0.00 -2.10 0.00 0.00 70.33 67.14 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 -6.58 -0.56 -0.63 3.42 2.47 -1.21 -5.00 114.94 106.85 1jjx s ASN 12 Ca -0.34 1.18 -0.14 0.00 0.42 0.00 0.00 52.86 53.98 1jjx s ASN 12 Cb 0.09 1.58 0.16 0.00 -1.45 0.00 0.00 41.25 41.63 1jjx s ASN 12 CO 0.62 -0.23 0.57 -0.94 -3.72 0.00 0.00 177.10 173.40 1jjx s SER 13 N 2.55 6.28 -0.04 -4.21 1.04 -1.26 -0.98 113.70 117.08 1jjx s SER 13 Ca -0.04 -2.15 -0.30 0.00 0.48 0.00 0.00 55.95 53.94 1jjx s SER 13 Cb -0.11 -2.17 -0.04 0.00 0.10 0.00 0.00 66.02 63.79 1jjx s SER 13 CO -0.15 -0.72 1.33 -1.58 0.98 0.00 0.00 173.24 173.10 1jjx s GLN 14 N 1.02 4.30 -1.06 4.02 2.00 0.19 -4.13 119.66 126.01 1jjx s GLN 14 Ca 0.09 1.84 0.00 0.00 -2.00 0.00 0.00 55.36 55.29 1jjx s GLN 14 Cb -0.23 -3.60 0.00 0.00 0.80 0.00 0.00 33.01 29.98 1jjx s GLN 14 CO -0.02 -0.55 0.00 -1.71 -0.50 0.00 0.00 175.29 172.51 1jjx n ASN 15 N 5.49 -3.56 -0.05 6.67 2.85 -1.26 -1.21 115.26 124.19 1jjx n ASN 15 Ca 0.13 0.23 -0.14 0.00 -0.11 0.00 0.00 54.58 54.69 1jjx n ASN 15 Cb 0.45 -3.12 -0.08 0.00 1.24 0.00 0.00 39.78 38.27 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 0.44 -0.51 1.20 3.57 -1.92 -2.54 116.94 117.19 1jjx h PHE 16 Ca -0.27 -0.15 0.10 0.00 3.53 0.00 0.00 57.97 61.18 1jjx h PHE 16 Cb 1.09 -0.09 -0.10 0.00 2.79 0.00 0.00 35.95 39.64 1jjx h PHE 16 CO 0.61 0.81 -0.13 0.22 -2.23 0.00 0.00 178.31 177.59 1jjx h ASP 17 N -0.05 -0.48 -0.80 0.41 3.58 -1.91 0.39 116.42 117.56 1jjx h ASP 17 Ca 0.01 0.15 0.04 0.00 0.42 0.00 0.00 57.03 57.65 1jjx h ASP 17 Cb 0.77 0.32 -0.05 0.00 1.72 0.00 0.00 39.33 42.09 1jjx h ASP 17 CO 0.05 -0.17 0.50 -0.08 -2.88 0.00 0.00 179.24 176.66 1jjx h GLU 18 N -0.00 0.93 -0.20 0.28 4.57 -1.98 -1.83 114.58 116.35 1jjx h GLU 18 Ca 0.24 -0.06 0.02 0.00 -1.18 0.00 0.00 59.36 58.39 1jjx h GLU 18 Cb 0.37 -0.21 -0.02 0.00 -0.16 0.00 0.00 28.75 28.73 1jjx h GLU 18 CO -0.53 0.62 0.08 -0.92 -1.18 0.00 0.00 179.01 177.08 1jjx h TYR 19 N 0.96 0.14 -0.39 0.92 3.20 -1.19 -2.59 116.97 118.02 1jjx h TYR 19 Ca 0.33 0.01 0.04 0.00 3.14 0.00 0.00 58.73 62.25 1jjx h TYR 19 Cb 0.06 -0.03 -0.04 0.00 1.54 0.00 0.00 36.73 38.26 1jjx h TYR 19 CO -0.03 0.07 0.17 0.52 -1.64 0.00 0.00 178.16 177.25 1jjx h MET 20 N 0.18 0.34 -0.73 1.82 2.86 -0.67 0.59 114.93 119.32 1jjx h MET 20 Ca 0.09 -0.02 -0.01 0.00 -2.06 0.00 0.00 59.70 57.70 1jjx h MET 20 Cb 0.05 -0.08 -0.03 0.00 0.06 0.00 0.00 31.60 31.60 1jjx h MET 20 CO -0.08 0.23 0.43 1.57 1.06 0.00 0.00 176.91 180.11 1jjx h LYS 21 N 0.35 0.99 -0.59 1.72 2.10 -1.44 -2.03 116.57 117.67 1jjx h LYS 21 Ca 0.17 -0.10 -0.01 0.00 -2.00 0.00 0.00 60.65 58.71 1jjx h LYS 21 Cb 0.11 -0.20 -0.03 0.00 -0.90 0.00 0.00 32.23 31.21 1jjx h LYS 21 CO -0.15 0.72 0.33 0.00 -2.00 0.00 0.00 179.45 178.35 1jjx h ALA 22 N 1.22 0.76 0.00 0.07 0.00 -1.20 -2.64 119.26 117.48 1jjx h ALA 22 Ca 0.26 -0.10 0.00 0.00 0.00 0.00 0.00 54.91 55.07 1jjx h ALA 22 Cb -0.01 -0.24 0.00 0.00 0.00 0.00 0.00 17.79 17.54 1jjx h ALA 22 CO -0.05 0.27 0.00 1.25 0.00 0.00 0.00 179.25 180.72 1jjx h LEU 23 N 0.80 0.00 -1.45 0.00 5.85 -0.93 -3.48 115.31 116.10 1jjx h LEU 23 Ca 0.21 0.00 0.00 0.00 0.84 0.00 0.00 57.88 58.93 1jjx h LEU 23 Cb 0.04 0.00 0.00 0.00 0.37 0.00 0.00 40.66 41.07 1jjx h LEU 23 CO -0.03 0.00 0.00 0.61 -0.34 0.00 0.00 178.44 178.68 1jjx n GLY 24 N -0.93 0.56 3.85 3.75 0.00 -0.99 -5.08 105.19 106.35 1jjx n GLY 24 Ca -0.01 -0.35 -0.36 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 -2.38 5.00 1.07 1.61 -7.23 -0.80 -5.04 120.40 112.63 1jjx s VAL 25 Ca 0.00 0.69 -0.12 0.00 -1.81 0.00 0.00 61.98 60.74 1jjx s VAL 25 Cb 0.00 -3.70 0.23 0.00 0.56 0.00 0.00 36.38 33.47 1jjx s VAL 25 CO 0.00 0.36 1.07 -0.83 -0.31 0.00 0.00 175.10 175.39 1jjx s GLY 26 N -1.54 1.59 0.14 2.32 0.00 -1.26 -4.80 107.32 103.76 1jjx s GLY 26 Ca 0.32 0.09 -0.15 0.00 0.00 0.00 0.00 44.72 44.98 1jjx s GLY 26 CO 0.17 0.70 1.64 -2.75 0.00 0.00 0.00 173.10 172.87 1jjx h PHE 27 N -2.33 0.73 -0.38 1.90 3.04 -2.00 -1.63 116.94 116.28 1jjx h PHE 27 Ca -0.55 -0.09 0.02 0.00 3.98 0.00 0.00 57.97 61.33 1jjx h PHE 27 Cb 1.31 -0.21 -0.03 0.00 2.56 0.00 0.00 35.95 39.59 1jjx h PHE 27 CO 0.35 0.68 0.22 0.00 -2.02 0.00 0.00 178.31 177.53 1jjx h ALA 28 N 0.97 0.48 -0.96 2.41 0.00 -2.00 -2.93 119.26 117.23 1jjx h ALA 28 Ca 0.14 -0.00 0.05 0.00 0.00 0.00 0.00 54.91 55.09 1jjx h ALA 28 Cb 0.31 -0.10 -0.06 0.00 0.00 0.00 0.00 17.79 17.95 1jjx h ALA 28 CO 0.00 -0.13 0.62 1.15 0.00 0.00 0.00 179.25 180.90 1jjx h THR 29 N 0.44 1.13 -0.66 0.00 2.02 -1.81 -1.65 112.91 112.38 1jjx h THR 29 Ca 0.15 -0.40 -0.03 0.00 0.77 0.00 0.00 66.41 66.90 1jjx h THR 29 Cb 0.02 -0.14 -0.03 0.00 -1.74 0.00 0.00 68.15 66.26 1jjx h THR 29 CO -0.08 0.21 0.29 0.08 0.37 0.00 0.00 175.52 176.40 1jjx h ARG 30 N 1.16 0.96 -0.36 6.66 0.11 -1.28 -2.85 114.38 118.78 1jjx h ARG 30 Ca 0.39 -0.14 0.03 0.00 0.10 0.00 0.00 59.98 60.36 1jjx h ARG 30 Cb 0.08 -0.17 -0.03 0.00 1.11 0.00 0.00 29.97 30.96 1jjx h ARG 30 CO -0.14 0.76 0.17 1.96 0.10 0.00 0.00 179.97 182.82 1jjx h GLN 31 N 0.95 0.33 -0.61 0.08 7.50 -1.28 -2.21 115.11 119.87 1jjx h GLN 31 Ca 0.23 -0.02 0.08 0.00 0.50 0.00 0.00 58.65 59.44 1jjx h GLN 31 Cb 0.14 -0.08 -0.04 0.00 0.05 0.00 0.00 27.48 27.56 1jjx h GLN 31 CO -0.03 0.22 0.41 0.28 -1.50 0.00 0.00 178.83 178.21 1jjx h VAL 32 N 0.34 0.94 0.00 -0.54 2.07 -1.08 0.89 116.25 118.87 1jjx h VAL 32 Ca 0.15 -0.17 0.00 0.00 0.82 0.00 0.00 66.70 67.50 1jjx h VAL 32 Cb 0.08 0.40 0.00 0.00 -1.52 0.00 0.00 31.29 30.25 1jjx h VAL 32 CO -0.12 0.09 -1.22 0.61 0.02 0.00 0.00 177.57 176.95 1jjx n GLY 33 N -1.50 -1.21 0.12 2.17 0.00 -1.15 -4.50 105.19 99.13 1jjx n GLY 33 Ca 0.09 -0.40 -0.21 0.00 0.00 0.00 0.00 46.02 45.50 1jjx n GLY 33 CO 0.00 0.00 0.00 3.43 0.00 0.00 0.00 173.32 176.75 1jjx h ASN 34 N 0.00 0.29 -0.88 1.61 2.35 -1.06 -3.41 115.58 114.49 1jjx h ASN 34 Ca 0.00 -0.80 -0.50 0.00 -0.55 0.00 0.00 56.30 54.45 1jjx h ASN 34 Cb 0.83 -0.10 -0.20 0.00 0.05 0.00 0.00 38.32 38.90 1jjx h ASN 34 CO 0.00 1.66 0.61 1.33 -1.65 0.00 0.00 177.43 179.38 1jjx n VAL 35 N -3.92 3.21 -3.63 2.81 0.24 0.28 -4.89 118.33 112.42 1jjx n VAL 35 Ca -0.29 -2.51 -0.04 0.00 -2.04 0.00 0.00 64.34 59.45 1jjx n VAL 35 Cb 0.89 -1.32 -0.06 0.00 -1.47 0.00 0.00 33.84 31.88 1jjx n VAL 35 CO 0.00 0.00 0.00 -0.89 -2.14 0.00 0.00 176.83 173.80 1jjx s THR 36 N -3.29 0.00 -0.57 3.34 2.01 -1.26 -4.98 115.64 110.89 1jjx s THR 36 Ca 0.48 0.00 -0.24 0.00 0.31 0.00 0.00 61.69 62.24 1jjx s THR 36 Cb 0.37 -1.00 0.05 0.00 0.01 0.00 0.00 72.50 71.92 1jjx s THR 36 CO -0.08 0.00 0.94 -1.59 -0.69 0.00 0.00 174.62 173.20 1jjx s LYS 37 N -0.56 3.28 -0.33 4.92 -2.85 -1.26 -4.78 119.74 118.16 1jjx s LYS 37 Ca 0.06 -0.39 -0.29 0.00 -1.00 0.00 0.00 55.97 54.35 1jjx s LYS 37 Cb -0.03 -4.09 0.00 0.00 -2.06 0.00 0.00 37.83 31.65 1jjx s LYS 37 CO -0.09 -1.55 1.39 -1.25 0.10 0.00 0.00 175.35 173.95 1jjx s PRO 38 N 3.96 3.77 -0.34 1.78 0.04 -1.26 -4.72 135.00 138.23 1jjx s PRO 38 Ca 0.28 1.20 -0.16 0.00 0.04 0.00 0.00 61.00 62.36 1jjx s PRO 38 Cb -0.13 -3.95 -0.01 0.00 0.04 0.00 0.00 34.50 30.44 1jjx s PRO 38 CO 0.17 -1.31 0.41 0.99 0.04 0.00 0.00 177.00 177.31 1jjx s THR 39 N 4.88 5.12 -0.63 1.26 2.01 -0.14 -4.51 115.64 123.64 1jjx s THR 39 Ca 0.60 0.16 -0.20 0.00 0.31 0.00 0.00 61.69 62.56 1jjx s THR 39 Cb -0.17 -3.87 0.09 0.00 0.01 0.00 0.00 72.50 68.57 1jjx s THR 39 CO 0.27 -0.13 0.81 -0.69 -0.69 0.00 0.00 174.62 174.19 1jjx s VAL 40 N 2.14 4.64 -0.61 3.82 1.01 -0.16 -0.85 120.40 130.40 1jjx s VAL 40 Ca 0.14 -0.79 -0.20 0.00 0.00 0.00 0.00 61.98 61.13 1jjx s VAL 40 Cb -0.16 -4.57 0.10 0.00 0.00 0.00 0.00 36.38 31.75 1jjx s VAL 40 CO 0.12 -1.26 0.77 -0.63 0.00 0.00 0.00 175.10 174.10 1jjx s ILE 41 N 3.17 4.71 -0.17 2.22 1.01 0.06 -1.11 121.20 131.08 1jjx s ILE 41 Ca 0.16 -0.86 -0.21 0.00 0.00 0.00 0.00 60.65 59.74 1jjx s ILE 41 Cb -0.21 -4.54 -0.03 0.00 0.01 0.00 0.00 42.46 37.69 1jjx s ILE 41 CO 0.07 -1.21 0.62 -0.63 0.00 0.00 0.00 174.94 173.80 1jjx s ILE 42 N 2.99 5.04 -0.16 2.92 1.01 -0.61 -0.61 121.20 131.79 1jjx s ILE 42 Ca 0.14 1.20 -0.04 0.00 0.00 0.00 0.00 60.65 61.94 1jjx s ILE 42 Cb -0.22 -3.94 0.08 0.00 0.01 0.00 0.00 42.46 38.38 1jjx s ILE 42 CO 0.07 0.15 0.26 -0.94 0.00 0.00 0.00 174.94 174.48 1jjx s SER 43 N 1.09 0.59 -0.29 3.58 1.04 -0.48 -1.79 113.70 117.44 1jjx s SER 43 Ca 0.30 0.36 -0.25 0.00 0.48 0.00 0.00 55.95 56.83 1jjx s SER 43 Cb -0.16 0.66 0.00 0.00 0.10 0.00 0.00 66.02 66.63 1jjx s SER 43 CO 0.11 -0.27 0.88 -1.10 0.98 0.00 0.00 173.24 173.85 1jjx s GLN 44 N 2.41 4.07 -0.86 4.02 -0.21 -1.26 -0.25 119.66 127.57 1jjx s GLN 44 Ca 0.04 0.84 -0.03 0.00 0.02 0.00 0.00 55.36 56.23 1jjx s GLN 44 Cb -0.13 -3.70 0.22 0.00 1.00 0.00 0.00 33.01 30.39 1jjx s GLN 44 CO -0.10 -0.68 0.75 -1.21 -2.12 0.00 0.00 175.29 171.93 1jjx s GLU 45 N 3.09 3.26 4.12 2.91 0.41 -0.16 -4.98 118.70 127.35 1jjx s GLU 45 Ca 0.37 -3.11 0.00 0.00 -0.41 0.00 0.00 54.97 51.82 1jjx s GLU 45 Cb -0.14 -4.00 0.00 0.00 -1.78 0.00 0.00 34.13 28.21 1jjx s GLU 45 CO 0.11 -1.25 0.00 0.41 -0.49 0.00 0.00 175.26 174.04 1jjx n GLY 46 N 2.64 1.82 0.08 -1.39 0.00 -1.26 -3.36 105.19 103.71 1jjx n GLY 46 Ca 0.19 0.01 0.02 0.00 0.00 0.00 0.00 46.02 46.24 1jjx n GLY 46 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 1jjx n ASP 47 N 7.34 0.47 -4.90 1.61 4.64 -1.26 -5.01 116.55 119.44 1jjx n ASP 47 Ca 0.00 0.20 -0.33 0.00 -1.38 0.00 0.00 54.79 53.28 1jjx n ASP 47 Cb 0.00 0.82 -0.05 0.00 -1.04 0.00 0.00 41.12 40.86 1jjx n ASP 47 CO 0.00 0.00 0.00 -1.59 -0.82 0.00 0.00 177.20 174.79 1jjx s LYS 48 N -3.04 3.52 -0.35 -0.67 -2.85 -1.21 -4.79 119.74 110.35 1jjx s LYS 48 Ca -0.05 -0.20 -0.21 0.00 -1.00 0.00 0.00 55.97 54.51 1jjx s LYS 48 Cb 0.10 -3.05 0.00 0.00 -2.06 0.00 0.00 37.83 32.81 1jjx s LYS 48 CO 0.84 0.63 0.68 0.08 0.10 0.00 0.00 175.35 177.68 1jjx s VAL 49 N -1.37 4.85 -0.46 1.79 1.01 0.58 -0.99 120.40 125.81 1jjx s VAL 49 Ca 0.30 0.73 -0.15 0.00 0.00 0.00 0.00 61.98 62.86 1jjx s VAL 49 Cb -0.13 -4.10 0.06 0.00 0.00 0.00 0.00 36.38 32.21 1jjx s VAL 49 CO 0.19 -0.32 0.38 -0.69 0.00 0.00 0.00 175.10 174.66 1jjx s VAL 50 N 2.81 5.23 -0.30 2.92 1.01 0.65 -2.23 120.40 130.49 1jjx s VAL 50 Ca 0.27 -0.95 -0.16 0.00 0.00 0.00 0.00 61.98 61.14 1jjx s VAL 50 Cb -0.14 -4.08 -0.02 0.00 0.00 0.00 0.00 36.38 32.13 1jjx s VAL 50 CO 0.15 -0.52 0.40 -0.63 0.00 0.00 0.00 175.10 174.49 1jjx s ILE 51 N 1.68 5.14 -0.59 2.22 1.01 -0.38 -1.39 121.20 128.89 1jjx s ILE 51 Ca 0.05 0.39 -0.09 0.00 0.00 0.00 0.00 60.65 61.00 1jjx s ILE 51 Cb -0.23 -3.78 0.15 0.00 0.01 0.00 0.00 42.46 38.61 1jjx s ILE 51 CO 0.08 0.02 0.47 -0.13 0.00 0.00 0.00 174.94 175.38 1jjx s ARG 52 N 2.11 2.76 -0.61 2.79 0.52 0.23 -1.07 118.95 125.68 1jjx s ARG 52 Ca 0.15 -2.10 -0.22 0.00 -0.52 0.00 0.00 55.73 53.04 1jjx s ARG 52 Cb -0.16 -4.01 0.07 0.00 0.52 0.00 0.00 34.95 31.37 1jjx s ARG 52 CO 0.11 -1.22 0.88 0.99 0.02 0.00 0.00 175.30 176.08 1jjx s THR 53 N 0.78 4.48 -0.41 0.02 2.01 -0.60 -0.76 115.64 121.16 1jjx s THR 53 Ca 0.11 -0.39 -0.08 0.00 0.31 0.00 0.00 61.69 61.63 1jjx s THR 53 Cb -0.21 -4.58 0.07 0.00 0.01 0.00 0.00 72.50 67.79 1jjx s THR 53 CO -0.03 -1.27 0.23 -0.76 -0.69 0.00 0.00 174.62 172.10 1jjx s LEU 54 N 3.64 5.05 0.47 4.42 1.43 -0.03 -1.92 118.68 131.74 1jjx s LEU 54 Ca 0.21 -1.49 -0.19 0.00 -1.03 0.00 0.00 54.13 51.63 1jjx s LEU 54 Cb -0.18 -1.96 -0.10 0.00 0.03 0.00 0.00 46.19 43.99 1jjx s LEU 54 CO 0.11 -0.51 0.97 -0.44 0.23 0.00 0.00 176.35 176.71 1jjx s SER 55 N 2.00 6.79 0.25 2.29 0.01 -0.66 -0.96 113.70 123.41 1jjx s SER 55 Ca 0.03 1.64 -0.10 0.00 1.31 0.00 0.00 55.95 58.83 1jjx s SER 55 Cb -0.22 -2.53 0.37 0.00 0.21 0.00 0.00 66.02 63.85 1jjx s SER 55 CO 0.02 -0.47 1.43 0.35 0.41 0.00 0.00 173.24 174.98 1jjx n THR 56 N -1.07 -0.41 -0.02 1.44 -2.24 -1.26 -3.24 114.28 107.49 1jjx n THR 56 Ca 0.07 2.12 -0.17 0.00 -2.27 0.00 0.00 64.05 63.80 1jjx n THR 56 Cb 0.54 -2.90 -0.14 0.00 -2.10 0.00 0.00 70.33 65.74 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 0.24 -3.77 4.78 0.04 -1.95 -3.44 116.94 112.84 1jjx h PHE 57 Ca 0.41 -0.18 -0.68 0.00 2.80 0.00 0.00 57.97 60.32 1jjx h PHE 57 Cb 0.64 -0.01 -0.33 0.00 2.20 0.00 0.00 35.95 38.45 1jjx h PHE 57 CO -0.74 1.16 -0.70 0.15 -0.60 0.00 0.00 178.31 177.58 1jjx s LYS 58 N -2.32 2.41 -0.88 1.51 -0.14 -1.20 -5.07 119.74 114.05 1jjx s LYS 58 Ca -0.17 -1.28 -0.16 0.00 -1.36 0.00 0.00 55.97 53.00 1jjx s LYS 58 Cb -0.01 -3.17 0.18 0.00 -1.68 0.00 0.00 37.83 33.15 1jjx s LYS 58 CO 0.75 -0.62 0.94 -0.80 -0.76 0.00 0.00 175.35 174.86 1jjx s ASN 59 N 1.25 6.71 0.13 2.83 0.01 -1.25 -1.66 114.94 122.97 1jjx s ASN 59 Ca -0.05 -2.41 -0.10 0.00 -0.71 0.00 0.00 52.86 49.59 1jjx s ASN 59 Cb -0.20 -2.30 -0.06 0.00 0.41 0.00 0.00 41.25 39.10 1jjx s ASN 59 CO -0.01 -0.79 0.46 0.42 -1.51 0.00 0.00 177.10 175.66 1jjx s THR 60 N 1.30 5.03 -0.20 1.60 -4.23 -0.81 -4.99 115.64 113.35 1jjx s THR 60 Ca 0.25 0.46 -0.05 0.00 -1.18 0.00 0.00 61.69 61.17 1jjx s THR 60 Cb -0.08 -3.65 0.10 0.00 1.34 0.00 0.00 72.50 70.21 1jjx s THR 60 CO -0.09 0.16 0.36 -1.83 -0.54 0.00 0.00 174.62 172.68 1jjx s GLU 61 N -2.23 0.28 -0.15 3.99 1.03 -1.26 -1.56 118.70 118.79 1jjx s GLU 61 Ca 0.38 0.76 -0.01 0.00 0.03 0.00 0.00 54.97 56.14 1jjx s GLU 61 Cb -0.13 -0.10 0.04 0.00 -0.80 0.00 0.00 34.13 33.13 1jjx s GLU 61 CO 0.20 -0.41 -0.06 0.96 -1.33 0.00 0.00 175.26 174.63 1jjx s ILE 62 N 2.53 1.08 -0.34 1.83 -4.36 -0.23 -5.01 121.20 116.69 1jjx s ILE 62 Ca 0.04 -0.53 -0.11 0.00 -0.26 0.00 0.00 60.65 59.79 1jjx s ILE 62 Cb -0.13 -1.21 0.01 0.00 1.25 0.00 0.00 42.46 42.37 1jjx s ILE 62 CO -0.13 0.19 0.19 -0.94 0.24 0.00 0.00 174.94 174.50 1jjx s SER 63 N 1.66 5.71 -0.00 4.36 1.04 -1.26 -1.25 113.70 123.95 1jjx s SER 63 Ca 0.02 -0.71 -0.11 0.00 0.48 0.00 0.00 55.95 55.62 1jjx s SER 63 Cb -0.14 -2.04 0.01 0.00 0.10 0.00 0.00 66.02 63.95 1jjx s SER 63 CO -0.08 -0.29 0.23 0.72 0.98 0.00 0.00 173.24 174.80 1jjx s PHE 64 N 1.61 -0.07 0.29 5.02 -0.12 -0.95 -5.00 117.98 118.76 1jjx s PHE 64 Ca 0.04 0.07 -0.14 0.00 -0.05 0.00 0.00 56.93 56.84 1jjx s PHE 64 Cb -0.18 0.03 -0.08 0.00 -0.63 0.00 0.00 43.02 42.15 1jjx s PHE 64 CO 0.07 -0.35 0.69 -0.65 -0.05 0.00 0.00 175.22 174.94 1jjx s GLN 65 N -1.40 3.98 0.01 1.99 -0.21 -1.26 -0.31 119.66 122.46 1jjx s GLN 65 Ca -0.14 0.60 -0.30 0.00 0.02 0.00 0.00 55.36 55.54 1jjx s GLN 65 Cb -0.06 -2.53 -0.06 0.00 1.00 0.00 0.00 33.01 31.36 1jjx s GLN 65 CO 0.03 0.22 1.53 -0.51 -2.12 0.00 0.00 175.29 174.43 1jjx s LEU 66 N -2.83 4.33 0.00 2.90 1.43 -1.26 -1.73 118.68 121.52 1jjx s LEU 66 Ca 0.51 2.24 0.00 0.00 -1.03 0.00 0.00 54.13 55.86 1jjx s LEU 66 Cb -0.11 -3.56 0.00 0.00 0.03 0.00 0.00 46.19 42.55 1jjx s LEU 66 CO 0.18 -0.81 0.00 0.61 0.23 0.00 0.00 176.35 176.56 1jjx n GLY 67 N 3.85 2.51 3.69 -3.19 0.00 -0.18 -5.02 105.19 106.85 1jjx n GLY 67 Ca 0.15 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.75 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 -0.77 4.42 -0.11 1.61 2.12 -0.70 -4.85 118.70 120.42 1jjx s GLU 68 Ca 0.00 1.32 -0.23 0.00 0.36 0.00 0.00 54.97 56.42 1jjx s GLU 68 Cb 0.00 -3.53 -0.03 0.00 0.26 0.00 0.00 34.13 30.82 1jjx s GLU 68 CO 0.00 -0.27 0.71 -2.00 -0.54 0.00 0.00 175.26 173.16 1jjx s GLU 69 N 1.88 4.37 0.05 4.30 2.12 -1.26 -4.09 118.70 126.07 1jjx s GLU 69 Ca 0.47 0.86 0.03 0.00 0.36 0.00 0.00 54.97 56.69 1jjx s GLU 69 Cb -0.18 -3.49 -0.02 0.00 0.26 0.00 0.00 34.13 30.69 1jjx s GLU 69 CO 0.18 -0.06 -0.10 -0.59 -0.54 0.00 0.00 175.26 174.15 1jjx s PHE 70 N 1.24 0.86 0.07 5.30 -0.12 -0.61 -4.87 117.98 119.85 1jjx s PHE 70 Ca 0.36 -0.44 -0.30 0.00 -0.05 0.00 0.00 56.93 56.50 1jjx s PHE 70 Cb -0.17 -0.50 -0.05 0.00 -0.63 0.00 0.00 43.02 41.67 1jjx s PHE 70 CO 0.16 -0.03 1.04 -0.51 -0.05 0.00 0.00 175.22 175.83 1jjx s ASP 71 N -1.44 7.32 -0.29 1.98 1.11 -1.26 -0.36 116.67 123.73 1jjx s ASP 71 Ca -0.06 1.83 0.01 0.00 0.18 0.00 0.00 52.55 54.52 1jjx s ASP 71 Cb -0.09 -2.58 0.08 0.00 1.07 0.00 0.00 42.92 41.40 1jjx s ASP 71 CO 0.01 -0.25 0.03 -0.70 1.18 0.00 0.00 175.17 175.43 1jjx s GLU 72 N 0.57 1.26 -0.55 8.23 2.12 -0.61 -4.88 118.70 124.85 1jjx s GLU 72 Ca 0.52 -1.24 -0.28 0.00 0.36 0.00 0.00 54.97 54.34 1jjx s GLU 72 Cb -0.25 -2.55 0.00 0.00 0.26 0.00 0.00 34.13 31.60 1jjx s GLU 72 CO 0.30 -0.82 1.55 0.99 -0.54 0.00 0.00 175.26 176.74 1jjx s THR 73 N 1.35 3.66 0.78 -1.70 2.01 -1.26 -0.99 115.64 119.48 1jjx s THR 73 Ca 0.04 0.55 -0.08 0.00 0.31 0.00 0.00 61.69 62.50 1jjx s THR 73 Cb -0.18 -4.25 0.10 0.00 0.01 0.00 0.00 72.50 68.17 1jjx s THR 73 CO -0.13 -1.04 1.10 0.42 -0.69 0.00 0.00 174.62 174.28 1jjx s THR 74 N 6.75 2.16 -1.23 -0.82 -4.23 -0.58 -4.91 115.64 112.78 1jjx s THR 74 Ca 0.58 -0.22 0.00 0.00 -1.18 0.00 0.00 61.69 60.87 1jjx s THR 74 Cb -0.12 -2.94 0.00 0.00 1.34 0.00 0.00 72.50 70.78 1jjx s THR 74 CO 0.25 0.00 0.80 0.00 -0.54 0.00 0.00 174.62 175.13 1jjx n ALA 75 N -3.14 1.08 1.13 3.99 0.00 -1.26 -1.07 120.51 121.24 1jjx n ALA 75 Ca 0.11 0.00 0.13 0.00 0.00 0.00 0.00 53.44 53.67 1jjx n ALA 75 Cb 0.60 -0.93 0.25 0.00 0.00 0.00 0.00 19.45 19.38 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 -1.30 2.50 -1.80 0.00 2.03 -1.26 -4.68 116.55 112.04 1jjx n ASP 76 Ca 0.00 -1.83 -0.17 0.00 0.52 0.00 0.00 54.79 53.31 1jjx n ASP 76 Cb 0.02 -0.02 -0.03 0.00 -0.72 0.00 0.00 41.12 40.38 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 0.95 -5.10 -4.74 1.67 4.64 -0.23 -4.90 116.55 108.84 1jjx n ASP 77 Ca 0.16 0.11 -0.37 0.00 -1.38 0.00 0.00 54.79 53.31 1jjx n ASP 77 Cb 0.51 -4.17 -0.06 0.00 -1.04 0.00 0.00 41.12 36.36 1jjx n ASP 77 CO 0.00 0.00 0.00 0.00 -0.82 0.00 0.00 177.20 176.38 1jjx s ARG 78 N -4.48 4.23 -0.47 -0.67 1.70 -1.26 -4.86 118.95 113.14 1jjx s ARG 78 Ca 0.00 0.28 -0.23 0.00 -0.47 0.00 0.00 55.73 55.32 1jjx s ARG 78 Cb 0.00 -3.40 0.03 0.00 -0.57 0.00 0.00 34.95 31.01 1jjx s ARG 78 CO 0.00 0.28 0.79 0.54 -1.08 0.00 0.00 175.30 175.83 1jjx s ASN 79 N 0.29 6.38 -0.26 -2.89 2.20 -1.26 -1.53 114.94 117.88 1jjx s ASN 79 Ca 0.21 -0.23 -0.15 0.00 -0.94 0.00 0.00 52.86 51.75 1jjx s ASN 79 Cb -0.14 -2.38 -0.04 0.00 -2.00 0.00 0.00 41.25 36.69 1jjx s ASN 79 CO 0.08 -0.96 0.38 0.00 -2.94 0.00 0.00 177.10 173.66 1jjx s LYS 81 N 1.97 2.64 -0.27 0.00 -0.14 -0.19 -1.57 119.74 122.17 1jjx s LYS 81 Ca 0.16 0.61 -0.02 0.00 -1.36 0.00 0.00 55.97 55.36 1jjx s LYS 81 Cb -0.16 -4.38 0.04 0.00 -1.68 0.00 0.00 37.83 31.65 1jjx s LYS 81 CO 0.09 -2.72 -0.03 -1.12 -0.76 0.00 0.00 175.35 170.81 1jjx s SER 82 N 8.04 4.61 -0.23 2.83 0.01 0.51 -1.13 113.70 128.33 1jjx s SER 82 Ca 0.67 -1.06 -0.04 0.00 1.31 0.00 0.00 55.95 56.83 1jjx s SER 82 Cb -0.13 -1.69 -0.00 0.00 0.21 0.00 0.00 66.02 64.41 1jjx s SER 82 CO 0.21 -0.19 -0.03 0.54 0.41 0.00 0.00 173.24 174.18 1jjx s VAL 83 N 1.29 3.41 -0.26 3.43 0.11 -0.47 -1.57 120.40 126.35 1jjx s VAL 83 Ca -0.03 -0.55 -0.08 0.00 -2.93 0.00 0.00 61.98 58.40 1jjx s VAL 83 Cb -0.18 -2.59 -0.03 0.00 -1.53 0.00 0.00 36.38 32.05 1jjx s VAL 83 CO -0.03 0.37 0.09 -0.69 -3.33 0.00 0.00 175.10 171.52 1jjx s VAL 84 N 1.47 4.48 -0.07 2.04 1.01 -1.26 -1.35 120.40 126.73 1jjx s VAL 84 Ca 0.05 -0.12 0.01 0.00 0.00 0.00 0.00 61.98 61.92 1jjx s VAL 84 Cb -0.15 -3.11 0.02 0.00 0.00 0.00 0.00 36.38 33.14 1jjx s VAL 84 CO -0.03 0.32 -0.09 -0.94 0.00 0.00 0.00 175.10 174.36 1jjx s SER 85 N 1.64 1.67 -0.42 3.32 1.04 -0.46 -1.01 113.70 119.48 1jjx s SER 85 Ca 0.06 -0.26 -0.21 0.00 0.48 0.00 0.00 55.95 56.03 1jjx s SER 85 Cb -0.15 -0.74 0.02 0.00 0.10 0.00 0.00 66.02 65.25 1jjx s SER 85 CO 0.05 -0.02 0.66 -0.22 0.98 0.00 0.00 173.24 174.69 1jjx s LEU 86 N 0.96 4.40 -0.81 2.42 0.20 -1.26 -0.96 118.68 123.63 1jjx s LEU 86 Ca -0.09 -0.18 0.02 0.00 0.69 0.00 0.00 54.13 54.56 1jjx s LEU 86 Cb -0.15 -2.77 0.24 0.00 -0.43 0.00 0.00 46.19 43.08 1jjx s LEU 86 CO 0.00 -0.75 0.84 -0.67 -0.29 0.00 0.00 176.35 175.49 1jjx n ASP 87 N 6.26 4.23 -2.49 3.68 -0.08 0.22 -4.92 116.55 123.45 1jjx n ASP 87 Ca -0.01 -3.30 -0.04 0.00 -1.51 0.00 0.00 54.79 49.92 1jjx n ASP 87 Cb 0.48 -0.91 0.01 0.00 2.34 0.00 0.00 41.12 43.04 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 1.57 -1.10 2.80 0.27 0.00 -1.26 -3.65 105.19 103.82 1jjx n GLY 88 Ca 0.25 0.74 -0.03 0.00 0.00 0.00 0.00 46.02 46.98 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 -0.61 -5.50 -3.86 1.61 2.03 -1.26 -5.01 116.55 103.96 1jjx n ASP 89 Ca 0.07 0.08 -0.30 0.00 0.52 0.00 0.00 54.79 55.16 1jjx n ASP 89 Cb 0.36 -3.30 -0.15 0.00 -0.72 0.00 0.00 41.12 37.31 1jjx n ASP 89 CO 0.00 0.00 0.00 -0.54 -1.92 0.00 0.00 177.20 174.74 1jjx s LYS 90 N -2.06 1.17 -0.87 -0.67 1.02 -1.24 -3.59 119.74 113.51 1jjx s LYS 90 Ca 0.00 -1.05 -0.22 0.00 0.02 0.00 0.00 55.97 54.73 1jjx s LYS 90 Cb 0.00 -2.42 0.09 0.00 -0.52 0.00 0.00 37.83 34.98 1jjx s LYS 90 CO 0.00 -0.77 1.18 -1.17 -0.92 0.00 0.00 175.35 173.67 1jjx s LEU 91 N 1.47 4.30 -0.45 3.17 0.20 0.77 -0.61 118.68 127.52 1jjx s LEU 91 Ca 0.02 -1.47 -0.17 0.00 0.69 0.00 0.00 54.13 53.19 1jjx s LEU 91 Cb -0.18 -2.46 0.04 0.00 -0.43 0.00 0.00 46.19 43.16 1jjx s LEU 91 CO -0.13 -1.35 0.47 -0.69 -0.29 0.00 0.00 176.35 174.36 1jjx s VAL 92 N 3.92 5.08 -0.55 1.68 1.01 -0.13 -2.34 120.40 129.06 1jjx s VAL 92 Ca 0.34 -0.56 -0.20 0.00 0.00 0.00 0.00 61.98 61.56 1jjx s VAL 92 Cb -0.07 -4.12 0.07 0.00 0.00 0.00 0.00 36.38 32.27 1jjx s VAL 92 CO -0.02 -0.54 0.70 -2.28 0.00 0.00 0.00 175.10 172.96 1jjx s HIS 93 N 2.12 2.98 -0.52 5.22 5.04 -0.88 -1.36 115.29 127.89 1jjx s HIS 93 Ca 0.11 -0.64 -0.20 0.00 -1.54 0.00 0.00 55.06 52.79 1jjx s HIS 93 Cb -0.19 -3.80 0.06 0.00 0.04 0.00 0.00 32.58 28.69 1jjx s HIS 93 CO 0.11 -1.20 0.69 0.42 -2.34 0.00 0.00 174.74 172.43 1jjx s ILE 94 N 2.87 4.78 -0.24 0.89 1.01 -0.46 -1.52 121.20 128.54 1jjx s ILE 94 Ca 0.16 -0.40 -0.16 0.00 0.00 0.00 0.00 60.65 60.25 1jjx s ILE 94 Cb -0.20 -4.36 -0.04 0.00 0.01 0.00 0.00 42.46 37.87 1jjx s ILE 94 CO 0.10 -0.89 0.42 -1.10 0.00 0.00 0.00 174.94 173.47 1jjx s GLN 95 N 2.88 4.09 -0.13 2.79 -0.21 0.03 -1.36 119.66 127.75 1jjx s GLN 95 Ca 0.17 0.18 0.02 0.00 0.02 0.00 0.00 55.36 55.75 1jjx s GLN 95 Cb -0.18 -3.61 0.00 0.00 1.00 0.00 0.00 33.01 30.22 1jjx s GLN 95 CO 0.13 -0.20 -0.20 0.15 -2.12 0.00 0.00 175.29 173.04 1jjx s LYS 96 N 1.84 3.12 -0.16 2.91 1.02 -0.29 -2.05 119.74 126.14 1jjx s LYS 96 Ca 0.18 -0.82 -0.06 0.00 0.02 0.00 0.00 55.97 55.29 1jjx s LYS 96 Cb -0.15 -2.47 0.07 0.00 -0.52 0.00 0.00 37.83 34.76 1jjx s LYS 96 CO 0.09 0.08 0.34 1.67 -0.92 0.00 0.00 175.35 176.61 1jjx s TRP 97 N 0.62 -0.58 -1.44 3.18 -2.14 -0.46 -1.02 118.94 117.09 1jjx s TRP 97 Ca -0.11 1.20 -0.09 0.00 2.66 0.00 0.00 56.10 59.77 1jjx s TRP 97 Cb -0.16 0.14 0.05 0.00 -3.10 0.00 0.00 33.47 30.40 1jjx s TRP 97 CO 0.03 -0.39 0.69 -0.25 -2.66 0.00 0.00 176.95 174.37 1jjx n ASP 98 N 5.07 -5.05 0.00 -2.66 8.00 -1.26 -1.06 116.55 119.59 1jjx n ASP 98 Ca -0.12 -0.44 0.00 0.00 0.71 0.00 0.00 54.79 54.94 1jjx n ASP 98 Cb 0.51 -4.08 0.00 0.00 -0.02 0.00 0.00 41.12 37.53 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 -1.48 2.83 3.79 0.44 0.00 -1.26 -5.06 105.19 104.45 1jjx n GLY 99 Ca -0.04 0.00 -0.37 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 -0.07 4.51 -0.03 1.61 1.02 -0.23 -5.09 119.74 121.46 1jjx s LYS 100 Ca 0.00 1.23 0.01 0.00 0.02 0.00 0.00 55.97 57.24 1jjx s LYS 100 Cb 0.00 -2.82 0.01 0.00 -0.52 0.00 0.00 37.83 34.51 1jjx s LYS 100 CO 0.00 0.30 -0.05 -2.00 -0.92 0.00 0.00 175.35 172.68 1jjx s GLU 101 N -2.04 0.75 -0.05 1.68 -6.30 -1.26 -1.36 118.70 110.12 1jjx s GLU 101 Ca 0.49 -0.15 0.04 0.00 -2.50 0.00 0.00 54.97 52.85 1jjx s GLU 101 Cb -0.18 -0.75 -0.00 0.00 0.00 0.00 0.00 34.13 33.20 1jjx s GLU 101 CO 0.23 -0.01 -0.17 -0.08 0.02 0.00 0.00 175.26 175.25 1jjx s THR 102 N 0.59 1.41 -0.15 -1.70 -1.32 -0.87 -4.18 115.64 109.41 1jjx s THR 102 Ca -0.08 -0.69 0.02 0.00 -1.21 0.00 0.00 61.69 59.73 1jjx s THR 102 Cb -0.11 -1.22 0.01 0.00 -1.51 0.00 0.00 72.50 69.67 1jjx s THR 102 CO 0.00 0.41 -0.21 0.54 -2.21 0.00 0.00 174.62 173.15 1jjx s ASN 103 N 0.16 3.12 -0.40 8.08 6.03 -1.17 -0.79 114.94 129.97 1jjx s ASN 103 Ca -0.06 -0.62 -0.13 0.00 -1.03 0.00 0.00 52.86 51.02 1jjx s ASN 103 Cb -0.12 -1.46 0.04 0.00 -3.03 0.00 0.00 41.25 36.68 1jjx s ASN 103 CO 0.03 0.06 0.27 -0.36 -2.03 0.00 0.00 177.10 175.06 1jjx s PHE 104 N 0.96 3.25 -0.72 1.54 0.08 -0.58 -3.44 117.98 119.08 1jjx s PHE 104 Ca -0.03 -0.90 -0.19 0.00 0.12 0.00 0.00 56.93 55.92 1jjx s PHE 104 Cb -0.15 -2.63 0.12 0.00 -0.57 0.00 0.00 43.02 39.79 1jjx s PHE 104 CO -0.05 -0.67 0.87 0.08 -0.10 0.00 0.00 175.22 175.34 1jjx s VAL 105 N 1.59 4.79 -0.31 -0.44 1.01 -0.08 -2.07 120.40 124.89 1jjx s VAL 105 Ca 0.03 -1.19 -0.22 0.00 0.00 0.00 0.00 61.98 60.60 1jjx s VAL 105 Cb -0.20 -4.60 -0.00 0.00 0.00 0.00 0.00 36.38 31.58 1jjx s VAL 105 CO 0.07 -1.27 0.72 -0.13 0.00 0.00 0.00 175.10 174.49 1jjx s ARG 106 N 2.66 3.91 -0.03 2.72 3.00 -0.99 -1.12 118.95 129.10 1jjx s ARG 106 Ca 0.19 0.43 0.02 0.00 0.00 0.00 0.00 55.73 56.37 1jjx s ARG 106 Cb -0.16 -3.74 0.01 0.00 0.00 0.00 0.00 34.95 31.06 1jjx s ARG 106 CO 0.01 -0.66 -0.07 -1.83 0.00 0.00 0.00 175.30 172.76 1jjx s GLU 107 N 2.82 0.89 -0.32 3.54 -1.05 -0.59 -0.16 118.70 123.84 1jjx s GLU 107 Ca 0.29 -0.22 -0.29 0.00 -0.15 0.00 0.00 54.97 54.60 1jjx s GLU 107 Cb -0.14 -0.85 0.01 0.00 -0.44 0.00 0.00 34.13 32.70 1jjx s GLU 107 CO 0.13 0.03 1.26 0.42 0.95 0.00 0.00 175.26 178.05 1jjx s ILE 108 N 0.47 4.19 -0.14 1.83 -1.09 -1.24 -0.66 121.20 124.56 1jjx s ILE 108 Ca -0.07 1.34 -0.06 0.00 -2.23 0.00 0.00 60.65 59.63 1jjx s ILE 108 Cb -0.11 -4.22 0.06 0.00 -1.58 0.00 0.00 42.46 36.61 1jjx s ILE 108 CO 0.01 -0.52 0.31 -0.75 -1.23 0.00 0.00 174.94 172.75 1jjx s LYS 109 N 4.14 0.23 -1.26 2.79 2.47 0.04 -4.97 119.74 123.17 1jjx s LYS 109 Ca 0.54 0.75 -0.01 0.00 -1.56 0.00 0.00 55.97 55.69 1jjx s LYS 109 Cb -0.15 0.01 -0.00 0.00 -1.46 0.00 0.00 37.83 36.22 1jjx s LYS 109 CO 0.23 -0.23 0.80 -3.47 0.16 0.00 0.00 175.35 172.84 1jjx n ASP 110 N 4.90 -1.65 -1.03 1.43 2.03 -1.26 -2.59 116.55 118.38 1jjx n ASP 110 Ca -0.14 -0.76 -0.13 0.00 0.52 0.00 0.00 54.79 54.27 1jjx n ASP 110 Cb 0.51 -4.40 -0.06 0.00 -0.72 0.00 0.00 41.12 36.46 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 -1.43 1.38 3.11 0.27 0.00 -1.26 -5.02 105.19 102.24 1jjx n GLY 111 Ca -0.29 -0.25 -0.10 0.00 0.00 0.00 0.00 46.02 45.38 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 -3.07 0.53 -0.35 1.61 1.02 -1.07 -4.70 119.74 113.72 1jjx s LYS 112 Ca 0.00 -0.55 -0.25 0.00 0.02 0.00 0.00 55.97 55.19 1jjx s LYS 112 Cb 0.00 0.21 0.01 0.00 -0.52 0.00 0.00 37.83 37.53 1jjx s LYS 112 CO 0.00 -0.13 0.87 1.41 -0.92 0.00 0.00 175.35 176.58 1jjx s MET 113 N -1.90 3.87 -0.54 1.68 -2.45 -0.20 -0.78 119.30 118.98 1jjx s MET 113 Ca -0.11 0.56 -0.23 0.00 -1.25 0.00 0.00 55.69 54.67 1jjx s MET 113 Cb -0.05 -3.78 0.05 0.00 1.25 0.00 0.00 34.83 32.30 1jjx s MET 113 CO -0.01 -0.85 0.86 0.08 1.05 0.00 0.00 175.02 176.15 1jjx s VAL 114 N 3.26 4.51 -0.54 10.11 1.01 0.16 -0.88 120.40 138.03 1jjx s VAL 114 Ca 0.36 0.05 -0.19 0.00 0.00 0.00 0.00 61.98 62.20 1jjx s VAL 114 Cb -0.13 -4.48 0.08 0.00 0.00 0.00 0.00 36.38 31.85 1jjx s VAL 114 CO 0.16 -1.05 0.63 -0.32 0.00 0.00 0.00 175.10 174.52 1jjx s MET 115 N 3.61 3.07 -0.35 2.72 0.00 -0.24 -1.54 119.30 126.59 1jjx s MET 115 Ca 0.26 -1.13 -0.19 0.00 0.00 0.00 0.00 55.69 54.63 1jjx s MET 115 Cb -0.14 -4.17 -0.00 0.00 0.00 0.00 0.00 34.83 30.51 1jjx s MET 115 CO 0.17 -1.33 0.57 0.99 0.00 0.00 0.00 175.02 175.42 1jjx s THR 116 N 2.51 4.96 -0.42 10.11 2.01 -0.27 -0.51 115.64 134.04 1jjx s THR 116 Ca 0.12 0.49 -0.10 0.00 0.31 0.00 0.00 61.69 62.51 1jjx s THR 116 Cb -0.22 -4.00 0.07 0.00 0.01 0.00 0.00 72.50 68.36 1jjx s THR 116 CO 0.09 -0.24 0.27 -0.76 -0.69 0.00 0.00 174.62 173.29 1jjx s LEU 117 N 2.52 5.14 -0.12 4.42 1.02 0.47 -0.91 118.68 131.22 1jjx s LEU 117 Ca 0.21 -1.39 0.02 0.00 0.02 0.00 0.00 54.13 53.00 1jjx s LEU 117 Cb -0.15 -2.02 0.01 0.00 0.02 0.00 0.00 46.19 44.05 1jjx s LEU 117 CO 0.14 -0.53 -0.20 0.28 0.02 0.00 0.00 176.35 176.06 1jjx s THR 118 N 1.48 1.85 -0.63 5.49 -1.32 -1.22 -0.88 115.64 120.40 1jjx s THR 118 Ca 0.03 -0.86 -0.06 0.00 -1.21 0.00 0.00 61.69 59.59 1jjx s THR 118 Cb -0.23 -1.65 0.16 0.00 -1.51 0.00 0.00 72.50 69.28 1jjx s THR 118 CO 0.03 0.51 0.48 0.12 -2.21 0.00 0.00 174.62 173.56 1jjx s PHE 119 N 0.82 3.50 0.00 9.09 5.36 -0.64 -3.03 117.98 133.08 1jjx s PHE 119 Ca -0.08 -2.43 0.00 0.00 -0.96 0.00 0.00 56.93 53.46 1jjx s PHE 119 Cb -0.16 -3.38 0.00 0.00 -0.34 0.00 0.00 43.02 39.15 1jjx s PHE 119 CO -0.01 -0.90 0.00 0.41 -1.46 0.00 0.00 175.22 173.26 1jjx n GLY 120 N 3.85 1.29 0.00 13.12 0.00 -1.26 -2.16 105.19 120.04 1jjx n GLY 120 Ca 0.06 0.41 0.00 0.00 0.00 0.00 0.00 46.02 46.50 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 3.24 0.26 -4.60 1.61 10.43 -1.26 -5.05 116.55 121.18 1jjx n ASP 121 Ca 0.00 -0.61 -0.42 0.00 2.57 0.00 0.00 54.79 56.33 1jjx n ASP 121 Cb 0.00 0.66 -0.05 0.00 1.84 0.00 0.00 41.12 43.57 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 -0.66 4.81 -0.20 2.53 1.01 -0.92 -5.04 120.40 121.94 1jjx s VAL 122 Ca 0.00 1.02 -0.02 0.00 0.00 0.00 0.00 61.98 62.99 1jjx s VAL 122 Cb 0.00 -4.13 0.00 0.00 0.00 0.00 0.00 36.38 32.25 1jjx s VAL 122 CO 0.00 -0.28 -0.11 -0.69 0.00 0.00 0.00 175.10 174.01 1jjx s VAL 123 N 2.92 2.81 0.22 2.92 1.01 -1.26 -1.62 120.40 127.40 1jjx s VAL 123 Ca 0.30 -0.69 0.07 0.00 0.00 0.00 0.00 61.98 61.66 1jjx s VAL 123 Cb -0.14 -2.24 -0.04 0.00 0.00 0.00 0.00 36.38 33.97 1jjx s VAL 123 CO 0.14 0.48 0.13 0.00 0.00 0.00 0.00 175.10 175.85 1jjx s ALA 124 N 1.29 3.48 -0.20 5.51 0.00 -0.06 -4.78 121.76 127.01 1jjx s ALA 124 Ca 0.04 -1.38 -0.02 0.00 0.00 0.00 0.00 51.96 50.59 1jjx s ALA 124 Cb -0.14 -1.22 0.06 0.00 0.00 0.00 0.00 23.12 21.82 1jjx s ALA 124 CO -0.06 0.35 0.01 0.08 0.00 0.00 0.00 175.76 176.14 1jjx s VAL 125 N -2.00 0.76 -0.26 0.00 1.01 -0.35 -0.40 120.40 119.16 1jjx s VAL 125 Ca 0.31 -0.68 -0.13 0.00 0.00 0.00 0.00 61.98 61.48 1jjx s VAL 125 Cb -0.08 -1.19 -0.04 0.00 0.00 0.00 0.00 36.38 35.06 1jjx s VAL 125 CO 0.23 -0.16 0.29 -0.13 0.00 0.00 0.00 175.10 175.33 1jjx s ARG 126 N 1.75 4.02 -0.40 2.72 0.52 0.33 -0.64 118.95 127.25 1jjx s ARG 126 Ca -0.02 -0.10 -0.15 0.00 -0.52 0.00 0.00 55.73 54.94 1jjx s ARG 126 Cb -0.17 -3.63 0.02 0.00 0.52 0.00 0.00 34.95 31.69 1jjx s ARG 126 CO -0.07 -0.17 0.32 -1.01 0.02 0.00 0.00 175.30 174.38 1jjx s HIS 127 N 1.75 3.23 -0.16 -0.53 3.76 -0.16 -1.07 115.29 122.10 1jjx s HIS 127 Ca 0.12 -0.51 -0.03 0.00 -0.15 0.00 0.00 55.06 54.49 1jjx s HIS 127 Cb -0.15 -2.63 -0.02 0.00 1.11 0.00 0.00 32.58 30.88 1jjx s HIS 127 CO 0.09 -0.59 -0.06 0.71 -0.85 0.00 0.00 174.74 174.05 1jjx s TYR 128 N 1.77 2.96 0.15 1.40 2.02 -0.06 -0.50 117.35 125.09 1jjx s TYR 128 Ca 0.06 -0.48 0.04 0.00 -0.37 0.00 0.00 57.07 56.32 1jjx s TYR 128 Cb -0.18 -1.96 -0.04 0.00 -0.40 0.00 0.00 41.96 39.37 1jjx s TYR 128 CO 0.11 -0.17 0.19 -1.21 -1.57 0.00 0.00 175.55 172.90 1jjx s GLU 129 N 0.58 3.14 0.17 -0.62 0.41 -0.66 -1.04 118.70 120.69 1jjx s GLU 129 Ca -0.04 -0.72 -0.30 0.00 -0.41 0.00 0.00 54.97 53.50 1jjx s GLU 129 Cb -0.15 -2.80 -0.08 0.00 -1.78 0.00 0.00 34.13 29.33 1jjx s GLU 129 CO 0.03 0.51 1.15 0.15 -0.49 0.00 0.00 175.26 176.61 1jjx s LYS 130 N -3.07 4.53 0.00 1.61 1.02 -1.26 -0.74 119.74 121.84 1jjx s LYS 130 Ca 0.32 1.80 0.25 0.00 0.02 0.00 0.00 55.97 58.36 1jjx s LYS 130 Cb -0.11 -3.27 0.46 0.00 -0.52 0.00 0.00 37.83 34.40 1jjx s LYS 130 CO 0.26 -0.03 1.41 0.00 -0.92 0.00 0.00 175.35 176.07