#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 -0.06 -0.36 7.34 4.81 -2.00 -2.55 114.58 121.75 1jjx h GLU 2 Ca 0.00 0.00 0.10 0.00 -0.13 0.00 0.00 59.36 59.34 1jjx h GLU 2 Cb 0.00 0.01 -0.01 0.00 0.63 0.00 0.00 28.75 29.38 1jjx h GLU 2 CO 0.00 0.56 0.33 0.00 -0.73 0.00 0.00 179.01 179.17 1jjx h ALA 3 N 0.03 2.12 -0.00 2.92 0.00 -2.04 -2.33 119.26 119.95 1jjx h ALA 3 Ca -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 54.89 1jjx h ALA 3 Cb 0.65 0.03 0.00 0.00 0.00 0.00 0.00 17.79 18.47 1jjx h ALA 3 CO 0.01 -0.52 -0.19 1.19 0.00 0.00 0.00 179.25 179.74 1jjx n PHE 4 N -3.96 0.00 -2.58 0.00 3.01 -1.20 -4.90 117.46 107.83 1jjx n PHE 4 Ca 0.06 0.00 -0.41 0.00 1.01 0.00 0.00 57.45 58.11 1jjx n PHE 4 Cb 0.50 -0.24 -0.03 0.00 -0.01 0.00 0.00 39.48 39.70 1jjx n PHE 4 CO 0.00 0.00 0.00 0.00 1.01 0.00 0.00 176.76 177.77 1jjx s ALA 6 N 5.10 -1.67 -0.32 0.00 0.00 -1.06 -5.03 121.76 118.77 1jjx s ALA 6 Ca 0.42 0.04 -0.21 0.00 0.00 0.00 0.00 51.96 52.21 1jjx s ALA 6 Cb -0.03 0.65 -0.00 0.00 0.00 0.00 0.00 23.12 23.73 1jjx s ALA 6 CO -0.02 -1.05 0.65 0.99 0.00 0.00 0.00 175.76 176.33 1jjx s THR 7 N -2.92 4.90 -0.31 0.00 2.01 -1.26 -1.86 115.64 116.20 1jjx s THR 7 Ca 0.15 0.84 -0.02 0.00 0.31 0.00 0.00 61.69 62.98 1jjx s THR 7 Cb -0.01 -4.04 0.06 0.00 0.01 0.00 0.00 72.50 68.52 1jjx s THR 7 CO 0.03 -0.20 0.02 0.26 -0.69 0.00 0.00 174.62 174.04 1jjx s TRP 8 N 2.69 3.32 -0.08 4.92 0.52 -0.11 -0.78 118.94 129.42 1jjx s TRP 8 Ca 0.26 -1.98 -0.13 0.00 0.02 0.00 0.00 56.10 54.28 1jjx s TRP 8 Cb -0.15 -2.26 -0.05 0.00 -1.15 0.00 0.00 33.47 29.86 1jjx s TRP 8 CO 0.13 -0.83 0.32 0.15 0.02 0.00 0.00 176.95 176.74 1jjx s LYS 9 N 1.23 3.94 0.15 4.98 1.02 -0.16 -0.38 119.74 130.51 1jjx s LYS 9 Ca -0.03 0.21 -0.31 0.00 0.02 0.00 0.00 55.97 55.86 1jjx s LYS 9 Cb -0.20 -3.29 -0.09 0.00 -0.52 0.00 0.00 37.83 33.73 1jjx s LYS 9 CO -0.02 0.55 1.46 -1.17 -0.92 0.00 0.00 175.35 175.25 1jjx s LEU 10 N -0.52 4.37 -0.02 3.17 1.98 -1.08 -1.23 118.68 125.35 1jjx s LEU 10 Ca 0.20 2.47 0.04 0.00 -2.89 0.00 0.00 54.13 53.95 1jjx s LEU 10 Cb -0.15 -3.59 -0.05 0.00 0.66 0.00 0.00 46.19 43.06 1jjx s LEU 10 CO 0.08 -0.72 0.05 0.35 -1.89 0.00 0.00 176.35 174.23 1jjx n THR 11 N 3.76 0.12 -3.65 3.68 -2.24 0.03 -4.87 114.28 111.11 1jjx n THR 11 Ca 0.12 -0.12 -0.04 0.00 -2.27 0.00 0.00 64.05 61.73 1jjx n THR 11 Cb 0.41 -0.22 -0.06 0.00 -2.10 0.00 0.00 70.33 68.35 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 -2.94 -0.83 -0.57 3.42 2.47 -1.20 -5.01 114.94 110.29 1jjx s ASN 12 Ca -0.02 1.36 -0.02 0.00 0.42 0.00 0.00 52.86 54.60 1jjx s ASN 12 Cb 0.02 1.84 0.15 0.00 -1.45 0.00 0.00 41.25 41.80 1jjx s ASN 12 CO 0.16 -0.22 0.37 -0.94 -3.72 0.00 0.00 177.10 172.75 1jjx s SER 13 N 2.59 5.19 -0.32 -4.21 1.04 -1.26 -0.81 113.70 115.92 1jjx s SER 13 Ca -0.05 -2.66 -0.22 0.00 0.48 0.00 0.00 55.95 53.49 1jjx s SER 13 Cb -0.11 -1.84 -0.00 0.00 0.10 0.00 0.00 66.02 64.17 1jjx s SER 13 CO -0.17 -0.40 0.72 -1.10 0.98 0.00 0.00 173.24 173.27 1jjx s GLN 14 N 0.22 3.87 -1.12 4.02 -0.21 -0.37 -3.82 119.66 122.24 1jjx s GLN 14 Ca 0.15 0.38 0.00 0.00 0.02 0.00 0.00 55.36 55.91 1jjx s GLN 14 Cb -0.21 -3.75 0.00 0.00 1.00 0.00 0.00 33.01 30.04 1jjx s GLN 14 CO -0.03 -0.69 0.00 -1.71 -2.12 0.00 0.00 175.29 170.73 1jjx n ASN 15 N 6.14 -4.07 -0.03 5.90 2.85 -1.26 -1.00 115.26 123.78 1jjx n ASN 15 Ca 0.02 0.12 -0.14 0.00 -0.11 0.00 0.00 54.58 54.46 1jjx n ASN 15 Cb 0.48 -3.02 -0.10 0.00 1.24 0.00 0.00 39.78 38.39 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 0.19 -0.63 1.20 3.57 -1.90 -2.76 116.94 116.62 1jjx h PHE 16 Ca -0.27 -0.08 0.12 0.00 3.53 0.00 0.00 57.97 61.28 1jjx h PHE 16 Cb 1.03 -0.03 -0.12 0.00 2.79 0.00 0.00 35.95 39.62 1jjx h PHE 16 CO 0.33 0.75 -0.19 0.22 -2.23 0.00 0.00 178.31 177.19 1jjx h ASP 17 N -0.42 -0.69 -0.51 0.41 3.58 -1.95 0.48 116.42 117.33 1jjx h ASP 17 Ca -0.01 0.20 0.02 0.00 0.42 0.00 0.00 57.03 57.67 1jjx h ASP 17 Cb 0.76 0.43 -0.03 0.00 1.72 0.00 0.00 39.33 42.20 1jjx h ASP 17 CO 0.03 -0.23 0.30 -0.33 -2.88 0.00 0.00 179.24 176.13 1jjx h GLU 18 N -0.03 0.58 -0.33 0.28 3.07 -2.00 -2.00 114.58 114.15 1jjx h GLU 18 Ca 0.30 -0.03 0.05 0.00 -0.50 0.00 0.00 59.36 59.17 1jjx h GLU 18 Cb 0.49 -0.13 -0.05 0.00 -0.84 0.00 0.00 28.75 28.22 1jjx h GLU 18 CO -0.66 0.38 0.05 -0.92 -1.40 0.00 0.00 179.01 176.46 1jjx h TYR 19 N 0.60 0.07 -0.11 4.33 3.20 -1.17 -2.39 116.97 121.50 1jjx h TYR 19 Ca 0.20 0.02 0.02 0.00 3.14 0.00 0.00 58.73 62.11 1jjx h TYR 19 Cb 0.02 0.02 -0.02 0.00 1.54 0.00 0.00 36.73 38.30 1jjx h TYR 19 CO -0.07 -0.00 0.01 0.52 -1.64 0.00 0.00 178.16 176.98 1jjx h MET 20 N 0.16 0.05 -0.77 1.82 2.86 -0.71 0.11 114.93 118.45 1jjx h MET 20 Ca 0.16 -0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.80 1jjx h MET 20 Cb 0.18 -0.01 -0.04 0.00 0.06 0.00 0.00 31.60 31.80 1jjx h MET 20 CO -0.22 0.03 0.49 1.57 1.06 0.00 0.00 176.91 179.84 1jjx h LYS 21 N 0.05 1.02 -0.70 1.72 2.10 -1.45 -2.51 116.57 116.80 1jjx h LYS 21 Ca 0.05 -0.07 -0.07 0.00 -2.00 0.00 0.00 60.65 58.56 1jjx h LYS 21 Cb 0.05 -0.22 -0.03 0.00 -0.90 0.00 0.00 32.23 31.13 1jjx h LYS 21 CO -0.08 0.69 0.18 0.00 -2.00 0.00 0.00 179.45 178.24 1jjx h ALA 22 N 1.27 0.93 0.00 0.07 0.00 -1.26 -3.02 119.26 117.24 1jjx h ALA 22 Ca 0.28 -0.25 -0.01 0.00 0.00 0.00 0.00 54.91 54.94 1jjx h ALA 22 Cb -0.09 -0.27 -0.00 0.00 0.00 0.00 0.00 17.79 17.43 1jjx h ALA 22 CO -0.06 0.65 -0.03 1.25 0.00 0.00 0.00 179.25 181.06 1jjx h LEU 23 N 1.06 0.00 -0.67 0.00 5.85 -0.80 -3.48 115.31 117.27 1jjx h LEU 23 Ca 0.22 0.00 0.00 0.00 0.84 0.00 0.00 57.88 58.94 1jjx h LEU 23 Cb 0.37 0.00 0.00 0.00 0.37 0.00 0.00 40.66 41.40 1jjx h LEU 23 CO 0.00 0.03 0.00 0.61 -0.34 0.00 0.00 178.44 178.74 1jjx n GLY 24 N -1.15 0.75 3.91 3.75 0.00 -1.09 -5.09 105.19 106.26 1jjx n GLY 24 Ca -0.03 -0.47 -0.32 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 -1.97 5.37 1.15 1.61 -7.23 -0.97 -5.05 120.40 113.32 1jjx s VAL 25 Ca 0.00 -0.29 -0.13 0.00 -1.81 0.00 0.00 61.98 59.75 1jjx s VAL 25 Cb 0.00 -3.56 0.28 0.00 0.56 0.00 0.00 36.38 33.65 1jjx s VAL 25 CO 0.00 0.23 1.03 -0.83 -0.31 0.00 0.00 175.10 175.23 1jjx s GLY 26 N -2.21 1.54 0.11 2.32 0.00 -1.26 -4.79 107.32 103.02 1jjx s GLY 26 Ca 0.31 -0.23 -0.15 0.00 0.00 0.00 0.00 44.72 44.64 1jjx s GLY 26 CO 0.23 0.49 1.49 -2.75 0.00 0.00 0.00 173.10 172.56 1jjx h PHE 27 N -2.55 0.77 -0.50 1.90 3.57 -2.00 -1.57 116.94 116.56 1jjx h PHE 27 Ca -0.61 -0.18 0.00 0.00 3.53 0.00 0.00 57.97 60.71 1jjx h PHE 27 Cb 1.34 -0.18 -0.02 0.00 2.79 0.00 0.00 35.95 39.87 1jjx h PHE 27 CO 0.20 0.87 0.32 0.00 -2.23 0.00 0.00 178.31 177.47 1jjx h ALA 28 N 0.79 0.63 -0.68 2.41 0.00 -2.00 -2.75 119.26 117.66 1jjx h ALA 28 Ca 0.08 -0.05 -0.01 0.00 0.00 0.00 0.00 54.91 54.93 1jjx h ALA 28 Cb 0.64 -0.20 -0.03 0.00 0.00 0.00 0.00 17.79 18.20 1jjx h ALA 28 CO 0.04 0.09 0.39 1.15 0.00 0.00 0.00 179.25 180.92 1jjx h THR 29 N 0.67 1.21 -0.75 0.00 2.02 -1.92 -0.34 112.91 113.80 1jjx h THR 29 Ca 0.18 -0.50 -0.06 0.00 0.77 0.00 0.00 66.41 66.81 1jjx h THR 29 Cb -0.05 0.30 -0.03 0.00 -1.74 0.00 0.00 68.15 66.63 1jjx h THR 29 CO -0.04 0.22 0.25 0.08 0.37 0.00 0.00 175.52 176.41 1jjx h ARG 30 N 0.93 1.15 -0.12 6.66 0.11 -1.36 0.35 114.38 122.10 1jjx h ARG 30 Ca 0.24 -0.23 -0.00 0.00 0.10 0.00 0.00 59.98 60.09 1jjx h ARG 30 Cb 0.02 -0.17 -0.01 0.00 1.11 0.00 0.00 29.97 30.92 1jjx h ARG 30 CO -0.04 0.96 0.07 1.96 0.10 0.00 0.00 179.97 183.02 1jjx h GLN 31 N 1.10 0.16 0.67 0.08 7.50 -1.35 -2.45 115.11 120.82 1jjx h GLN 31 Ca 0.24 -0.01 -0.03 0.00 0.50 0.00 0.00 58.65 59.35 1jjx h GLN 31 Cb 0.28 -0.03 -0.01 0.00 0.05 0.00 0.00 27.48 27.77 1jjx h GLN 31 CO -0.01 0.14 -0.46 0.28 -1.50 0.00 0.00 178.83 177.28 1jjx h VAL 32 N 0.13 0.00 0.00 -0.54 2.07 -1.06 -3.04 116.25 113.80 1jjx h VAL 32 Ca 0.04 0.00 -0.02 0.00 0.82 0.00 0.00 66.70 67.54 1jjx h VAL 32 Cb 0.02 0.00 -0.00 0.00 -1.52 0.00 0.00 31.29 29.79 1jjx h VAL 32 CO -0.01 0.00 -0.11 1.23 0.02 0.00 0.00 177.57 178.70 1jjx h GLY 33 N -1.07 0.00 1.01 2.17 0.00 -1.01 -2.85 103.07 101.32 1jjx h GLY 33 Ca -0.09 0.00 -0.18 0.00 0.00 0.00 0.00 47.33 47.06 1jjx h GLY 33 CO 0.06 0.00 -0.63 3.43 0.00 0.00 0.00 176.54 179.40 1jjx h ASN 34 N 0.00 0.77 -0.07 0.19 2.35 -1.55 -3.38 115.58 113.88 1jjx h ASN 34 Ca -0.00 -0.64 -0.15 0.00 -0.55 0.00 0.00 56.30 54.96 1jjx h ASN 34 Cb 0.22 -0.23 -0.01 0.00 0.05 0.00 0.00 38.32 38.36 1jjx h ASN 34 CO 0.01 1.28 -0.48 -0.37 -1.65 0.00 0.00 177.43 176.23 1jjx h VAL 35 N 0.30 1.30 -3.30 2.81 -1.51 -1.39 -3.46 116.25 111.01 1jjx h VAL 35 Ca -0.04 -1.69 -0.56 0.00 -1.23 0.00 0.00 66.70 63.18 1jjx h VAL 35 Cb 1.27 1.64 -0.04 0.00 -2.13 0.00 0.00 31.29 32.02 1jjx h VAL 35 CO 0.13 0.53 0.01 0.28 -1.23 0.00 0.00 177.57 177.29 1jjx s THR 36 N -4.14 4.71 -0.36 7.19 -1.32 -1.09 -5.08 115.64 115.55 1jjx s THR 36 Ca -0.08 1.31 -0.25 0.00 -1.21 0.00 0.00 61.69 61.46 1jjx s THR 36 Cb 0.12 -3.95 0.01 0.00 -1.51 0.00 0.00 72.50 67.17 1jjx s THR 36 CO 0.84 0.52 0.86 -1.59 -2.21 0.00 0.00 174.62 173.04 1jjx s LYS 37 N -0.92 3.80 0.12 7.08 -2.85 -1.26 -4.94 119.74 120.77 1jjx s LYS 37 Ca 0.31 0.45 -0.31 0.00 -1.00 0.00 0.00 55.97 55.42 1jjx s LYS 37 Cb -0.20 -3.80 -0.08 0.00 -2.06 0.00 0.00 37.83 31.69 1jjx s LYS 37 CO 0.20 -0.90 1.38 -1.25 0.10 0.00 0.00 175.35 174.89 1jjx s PRO 38 N 3.29 4.32 -0.55 1.78 0.04 -1.26 -4.74 135.00 137.88 1jjx s PRO 38 Ca 0.35 2.07 -0.18 0.00 0.04 0.00 0.00 61.00 63.29 1jjx s PRO 38 Cb -0.13 -3.24 0.10 0.00 0.04 0.00 0.00 34.50 31.27 1jjx s PRO 38 CO 0.18 -0.42 0.58 0.99 0.04 0.00 0.00 177.00 178.37 1jjx s THR 39 N 1.02 5.01 -0.56 1.26 2.01 -0.27 -2.64 115.64 121.48 1jjx s THR 39 Ca 0.64 -1.10 -0.16 0.00 0.31 0.00 0.00 61.69 61.38 1jjx s THR 39 Cb -0.37 -4.37 0.13 0.00 0.01 0.00 0.00 72.50 67.91 1jjx s THR 39 CO 0.31 -0.92 0.53 -0.69 -0.69 0.00 0.00 174.62 173.15 1jjx s VAL 40 N 2.18 5.21 -0.55 3.82 1.01 0.49 -1.32 120.40 131.24 1jjx s VAL 40 Ca 0.08 -1.53 -0.24 0.00 0.00 0.00 0.00 61.98 60.29 1jjx s VAL 40 Cb -0.25 -4.36 0.04 0.00 0.00 0.00 0.00 36.38 31.81 1jjx s VAL 40 CO 0.06 -0.89 0.94 -0.63 0.00 0.00 0.00 175.10 174.57 1jjx s ILE 41 N 1.58 4.40 -0.35 2.22 1.01 -0.20 -0.94 121.20 128.93 1jjx s ILE 41 Ca 0.04 0.29 -0.14 0.00 0.00 0.00 0.00 60.65 60.85 1jjx s ILE 41 Cb -0.29 -4.53 -0.01 0.00 0.01 0.00 0.00 42.46 37.64 1jjx s ILE 41 CO 0.02 -1.10 0.29 -0.63 0.00 0.00 0.00 174.94 173.52 1jjx s ILE 42 N 3.92 5.24 0.07 2.92 1.01 -0.78 -0.72 121.20 132.87 1jjx s ILE 42 Ca 0.31 -0.15 -0.06 0.00 0.00 0.00 0.00 60.65 60.74 1jjx s ILE 42 Cb -0.12 -3.76 -0.01 0.00 0.01 0.00 0.00 42.46 38.57 1jjx s ILE 42 CO 0.19 -0.06 0.12 -0.55 0.00 0.00 0.00 174.94 174.65 1jjx s SER 43 N 1.73 0.23 -0.14 3.58 0.15 -0.56 -2.58 113.70 116.11 1jjx s SER 43 Ca 0.08 -0.74 -0.10 0.00 0.70 0.00 0.00 55.95 55.89 1jjx s SER 43 Cb -0.17 0.29 -0.05 0.00 -1.71 0.00 0.00 66.02 64.38 1jjx s SER 43 CO 0.11 -0.68 0.19 -1.10 1.20 0.00 0.00 173.24 172.96 1jjx s GLN 44 N -3.78 3.85 -0.28 5.44 1.11 -1.26 -0.13 119.66 124.62 1jjx s GLN 44 Ca 0.05 -0.06 -0.00 0.00 0.01 0.00 0.00 55.36 55.35 1jjx s GLN 44 Cb 0.05 -3.30 0.09 0.00 -1.01 0.00 0.00 33.01 28.84 1jjx s GLN 44 CO -0.10 0.53 0.05 -1.83 0.01 0.00 0.00 175.29 173.96 1jjx s GLU 45 N -0.36 0.94 0.00 2.91 4.04 -0.57 -4.97 118.70 120.69 1jjx s GLU 45 Ca 0.14 -1.02 0.00 0.00 0.04 0.00 0.00 54.97 54.13 1jjx s GLU 45 Cb -0.12 -2.24 0.00 0.00 0.02 0.00 0.00 34.13 31.79 1jjx s GLU 45 CO 0.03 -0.85 0.00 0.41 -1.84 0.00 0.00 175.26 173.01 1jjx n GLY 46 N 4.79 1.78 0.00 -3.83 0.00 -1.26 -3.06 105.19 103.61 1jjx n GLY 46 Ca -0.04 0.20 0.00 0.00 0.00 0.00 0.00 46.02 46.18 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 3.71 2.53 -4.82 1.61 2.03 -1.26 -5.12 116.55 115.23 1jjx n ASP 47 Ca 0.00 0.00 -0.33 0.00 0.52 0.00 0.00 54.79 54.98 1jjx n ASP 47 Cb 0.00 0.03 -0.02 0.00 -0.72 0.00 0.00 41.12 40.41 1jjx n ASP 47 CO 0.00 0.00 0.00 -1.59 -1.92 0.00 0.00 177.20 173.69 1jjx s LYS 48 N -1.62 3.68 -0.15 -0.67 -2.85 -1.17 -4.91 119.74 112.04 1jjx s LYS 48 Ca 0.00 1.10 -0.15 0.00 -1.00 0.00 0.00 55.97 55.92 1jjx s LYS 48 Cb 0.00 -2.09 -0.04 0.00 -2.06 0.00 0.00 37.83 33.64 1jjx s LYS 48 CO 0.00 -0.51 0.35 0.08 0.10 0.00 0.00 175.35 175.37 1jjx s VAL 49 N -2.48 5.27 -0.24 1.79 1.01 0.03 -1.51 120.40 124.26 1jjx s VAL 49 Ca 0.62 0.68 -0.06 0.00 0.00 0.00 0.00 61.98 63.22 1jjx s VAL 49 Cb -0.13 -3.69 -0.01 0.00 0.00 0.00 0.00 36.38 32.55 1jjx s VAL 49 CO 0.32 0.37 0.02 -0.69 0.00 0.00 0.00 175.10 175.12 1jjx s VAL 50 N 0.53 3.80 -0.33 2.92 1.01 0.82 -1.55 120.40 127.62 1jjx s VAL 50 Ca 0.19 -0.42 -0.11 0.00 0.00 0.00 0.00 61.98 61.65 1jjx s VAL 50 Cb -0.14 -2.79 -0.01 0.00 0.00 0.00 0.00 36.38 33.44 1jjx s VAL 50 CO 0.06 0.33 0.19 -0.63 0.00 0.00 0.00 175.10 175.06 1jjx s ILE 51 N 1.53 4.92 -0.60 2.22 1.01 -0.50 -1.49 121.20 128.29 1jjx s ILE 51 Ca 0.05 -0.33 -0.11 0.00 0.00 0.00 0.00 60.65 60.26 1jjx s ILE 51 Cb -0.15 -3.52 0.15 0.00 0.01 0.00 0.00 42.46 38.95 1jjx s ILE 51 CO 0.00 0.03 0.51 -0.13 0.00 0.00 0.00 174.94 175.35 1jjx s ARG 52 N 1.66 2.91 -0.91 2.79 0.52 0.10 -1.47 118.95 124.55 1jjx s ARG 52 Ca 0.05 -2.04 -0.23 0.00 -0.52 0.00 0.00 55.73 52.99 1jjx s ARG 52 Cb -0.17 -4.12 0.07 0.00 0.52 0.00 0.00 34.95 31.24 1jjx s ARG 52 CO 0.08 -1.25 1.29 0.99 0.02 0.00 0.00 175.30 176.43 1jjx s THR 53 N 0.90 4.13 -0.48 0.02 2.01 -0.82 -1.03 115.64 120.38 1jjx s THR 53 Ca 0.10 -0.72 -0.11 0.00 0.31 0.00 0.00 61.69 61.27 1jjx s THR 53 Cb -0.22 -4.92 0.11 0.00 0.01 0.00 0.00 72.50 67.47 1jjx s THR 53 CO -0.02 -1.77 0.37 -0.76 -0.69 0.00 0.00 174.62 171.75 1jjx s LEU 54 N 4.44 5.70 -0.38 4.42 1.43 -0.44 -1.33 118.68 132.53 1jjx s LEU 54 Ca 0.38 -1.75 0.07 0.00 -1.03 0.00 0.00 54.13 51.80 1jjx s LEU 54 Cb -0.04 -2.07 0.70 0.00 0.03 0.00 0.00 46.19 44.80 1jjx s LEU 54 CO -0.03 -0.70 1.84 -1.54 0.23 0.00 0.00 176.35 176.15 1jjx n SER 55 N 5.02 4.31 0.00 2.29 3.41 -0.83 -1.11 113.62 126.71 1jjx n SER 55 Ca -0.10 -3.37 0.00 0.00 -0.26 0.00 0.00 58.87 55.14 1jjx n SER 55 Cb 0.41 -0.79 0.00 0.00 -0.26 0.00 0.00 64.21 63.58 1jjx n SER 55 CO 0.00 0.00 0.00 1.07 -0.16 0.00 0.00 175.04 175.95 1jjx n THR 56 N -0.59 0.00 -0.05 6.66 5.66 -1.26 -4.24 114.28 120.46 1jjx n THR 56 Ca 0.49 0.00 -0.01 0.00 -3.05 0.00 0.00 64.05 61.48 1jjx n THR 56 Cb 1.51 0.00 -0.00 0.00 -1.55 0.00 0.00 70.33 70.28 1jjx n THR 56 CO 0.00 0.00 0.00 -0.26 -3.05 0.00 0.00 175.07 171.76 1jjx h PHE 57 N 0.00 0.00 -3.18 1.09 0.04 -1.98 -3.44 116.94 109.47 1jjx h PHE 57 Ca 0.00 0.00 -0.73 0.00 2.80 0.00 0.00 57.97 60.04 1jjx h PHE 57 Cb 0.00 0.00 -0.22 0.00 2.20 0.00 0.00 35.95 37.93 1jjx h PHE 57 CO 0.00 0.00 -0.16 0.15 -0.60 0.00 0.00 178.31 177.70 1jjx s LYS 58 N -1.70 3.02 -0.66 1.51 -0.14 -1.26 -5.03 119.74 115.48 1jjx s LYS 58 Ca -0.04 -1.35 -0.09 0.00 -1.36 0.00 0.00 55.97 53.13 1jjx s LYS 58 Cb 0.01 -4.19 0.17 0.00 -1.68 0.00 0.00 37.83 32.14 1jjx s LYS 58 CO 0.06 -1.22 0.54 -0.80 -0.76 0.00 0.00 175.35 173.17 1jjx s ASN 59 N 3.02 5.96 0.05 2.83 0.01 -1.26 -1.97 114.94 123.59 1jjx s ASN 59 Ca 0.07 -2.51 -0.00 0.00 -0.71 0.00 0.00 52.86 49.71 1jjx s ASN 59 Cb -0.25 -2.04 -0.04 0.00 0.41 0.00 0.00 41.25 39.33 1jjx s ASN 59 CO 0.07 -0.55 0.18 0.42 -1.51 0.00 0.00 177.10 175.71 1jjx s THR 60 N 0.45 5.25 -0.11 1.60 -4.23 -0.44 -4.97 115.64 113.20 1jjx s THR 60 Ca 0.14 -0.40 -0.04 0.00 -1.18 0.00 0.00 61.69 60.21 1jjx s THR 60 Cb -0.19 -3.53 0.05 0.00 1.34 0.00 0.00 72.50 70.18 1jjx s THR 60 CO -0.04 0.18 0.21 -1.83 -0.54 0.00 0.00 174.62 172.60 1jjx s GLU 61 N -2.35 0.10 -0.09 3.99 -1.05 -1.26 -1.94 118.70 116.09 1jjx s GLU 61 Ca 0.32 0.64 0.03 0.00 -0.15 0.00 0.00 54.97 55.82 1jjx s GLU 61 Cb -0.13 -0.15 0.01 0.00 -0.44 0.00 0.00 34.13 33.42 1jjx s GLU 61 CO 0.25 -0.28 -0.20 0.96 0.95 0.00 0.00 175.26 176.94 1jjx s ILE 62 N 2.25 1.74 -0.20 1.83 -4.36 -0.54 -5.01 121.20 116.91 1jjx s ILE 62 Ca 0.01 -0.83 0.02 0.00 -0.26 0.00 0.00 60.65 59.58 1jjx s ILE 62 Cb -0.12 -1.53 0.03 0.00 1.25 0.00 0.00 42.46 42.10 1jjx s ILE 62 CO -0.07 0.49 -0.16 -0.94 0.24 0.00 0.00 174.94 174.50 1jjx s SER 63 N 0.49 3.52 -0.03 4.36 1.04 -1.26 -1.40 113.70 120.42 1jjx s SER 63 Ca -0.17 -0.89 -0.08 0.00 0.48 0.00 0.00 55.95 55.29 1jjx s SER 63 Cb -0.17 -1.45 0.01 0.00 0.10 0.00 0.00 66.02 64.51 1jjx s SER 63 CO 0.06 -0.08 0.19 0.72 0.98 0.00 0.00 173.24 175.11 1jjx s PHE 64 N 1.26 -0.09 -1.07 5.02 -0.12 -0.59 -4.99 117.98 117.40 1jjx s PHE 64 Ca 0.00 0.19 -0.06 0.00 -0.05 0.00 0.00 56.93 57.01 1jjx s PHE 64 Cb -0.15 0.02 0.28 0.00 -0.63 0.00 0.00 43.02 42.54 1jjx s PHE 64 CO -0.10 -0.23 1.20 1.04 -0.05 0.00 0.00 175.22 177.08 1jjx n GLN 65 N 2.01 3.75 -0.14 1.99 6.02 -1.26 -0.79 117.38 128.97 1jjx n GLN 65 Ca -0.19 -4.50 0.00 0.00 -0.01 0.00 0.00 57.00 52.30 1jjx n GLN 65 Cb 0.57 -2.51 0.00 0.00 1.02 0.00 0.00 30.24 29.31 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 2.11 0.00 0.00 1.08 4.77 -1.26 -3.03 117.00 120.67 1jjx n LEU 66 Ca 0.25 0.00 0.00 0.00 -0.03 0.00 0.00 56.01 56.23 1jjx n LEU 66 Cb 0.37 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.46 1jjx n LEU 66 CO 0.55 0.00 0.00 0.61 -1.33 0.00 0.00 177.39 177.22 1jjx n GLY 67 N 0.75 1.14 3.74 -0.72 0.00 -0.13 -4.89 105.19 105.09 1jjx n GLY 67 Ca 0.00 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.61 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 -0.91 4.67 -0.35 1.61 2.56 -1.17 -4.86 118.70 120.25 1jjx s GLU 68 Ca 0.00 1.60 -0.29 0.00 0.00 0.00 0.00 54.97 56.28 1jjx s GLU 68 Cb 0.00 -3.31 0.02 0.00 2.00 0.00 0.00 34.13 32.84 1jjx s GLU 68 CO 0.00 0.19 1.08 -2.00 -0.56 0.00 0.00 175.26 173.97 1jjx s GLU 69 N -0.42 4.00 0.16 4.30 2.12 -1.26 -4.21 118.70 123.39 1jjx s GLU 69 Ca 0.47 0.96 0.11 0.00 0.36 0.00 0.00 54.97 56.87 1jjx s GLU 69 Cb -0.27 -3.77 -0.04 0.00 0.26 0.00 0.00 34.13 30.31 1jjx s GLU 69 CO 0.33 -0.99 -0.23 -0.59 -0.54 0.00 0.00 175.26 173.24 1jjx s PHE 70 N 3.79 2.37 0.03 5.30 -0.71 -0.26 -4.89 117.98 123.60 1jjx s PHE 70 Ca 0.46 -0.34 -0.19 0.00 -1.04 0.00 0.00 56.93 55.82 1jjx s PHE 70 Cb -0.11 -1.22 -0.06 0.00 -1.21 0.00 0.00 43.02 40.42 1jjx s PHE 70 CO 0.18 0.43 0.54 -0.51 -1.34 0.00 0.00 175.22 174.53 1jjx s ASP 71 N -2.41 6.97 -0.10 1.98 -0.00 -1.26 -0.47 116.67 121.38 1jjx s ASP 71 Ca 0.18 1.15 -0.04 0.00 -0.00 0.00 0.00 52.55 53.85 1jjx s ASP 71 Cb -0.09 -2.34 0.05 0.00 -0.00 0.00 0.00 42.92 40.54 1jjx s ASP 71 CO 0.09 0.22 0.21 -0.70 -0.00 0.00 0.00 175.17 174.99 1jjx s GLU 72 N -0.76 0.12 -0.16 8.23 2.56 -0.88 -5.00 118.70 122.81 1jjx s GLU 72 Ca 0.28 0.58 -0.29 0.00 0.00 0.00 0.00 54.97 55.54 1jjx s GLU 72 Cb -0.18 -0.15 -0.01 0.00 2.00 0.00 0.00 34.13 35.79 1jjx s GLU 72 CO 0.17 -0.24 1.17 0.99 -0.56 0.00 0.00 175.26 176.79 1jjx s THR 73 N 1.87 4.43 0.85 -1.70 2.01 -1.26 -0.99 115.64 120.85 1jjx s THR 73 Ca -0.03 1.73 -0.07 0.00 0.31 0.00 0.00 61.69 63.64 1jjx s THR 73 Cb -0.12 -4.12 0.18 0.00 0.01 0.00 0.00 72.50 68.46 1jjx s THR 73 CO -0.07 -0.11 1.16 0.35 -0.69 0.00 0.00 174.62 175.26 1jjx n THR 74 N 5.15 0.00 -0.02 -0.82 -2.24 -0.77 -4.88 114.28 110.69 1jjx n THR 74 Ca 0.12 -1.37 0.22 0.00 -2.27 0.00 0.00 64.05 60.75 1jjx n THR 74 Cb 0.46 -1.13 0.71 0.00 -2.10 0.00 0.00 70.33 68.27 1jjx n THR 74 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1jjx h ALA 75 N -1.09 2.51 -0.17 6.98 0.00 -1.97 -0.22 119.26 125.31 1jjx h ALA 75 Ca -0.38 -0.02 0.00 0.00 0.00 0.00 0.00 54.91 54.51 1jjx h ALA 75 Cb 1.24 0.04 0.00 0.00 0.00 0.00 0.00 17.79 19.07 1jjx h ALA 75 CO 0.34 -0.75 0.00 -3.47 0.00 0.00 0.00 179.25 175.37 1jjx n ASP 76 N -4.25 0.99 -1.69 0.00 2.03 -1.26 -4.97 116.55 107.40 1jjx n ASP 76 Ca 0.11 -2.01 -0.20 0.00 0.52 0.00 0.00 54.79 53.21 1jjx n ASP 76 Cb 0.68 -0.14 -0.07 0.00 -0.72 0.00 0.00 41.12 40.88 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 0.02 -5.47 -4.72 1.67 4.64 -0.09 -4.97 116.55 107.61 1jjx n ASP 77 Ca 0.06 0.39 -0.37 0.00 -1.38 0.00 0.00 54.79 53.49 1jjx n ASP 77 Cb 0.16 -4.69 -0.07 0.00 -1.04 0.00 0.00 41.12 35.48 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 -3.96 4.27 -0.57 -0.67 1.70 -1.26 -4.73 118.95 113.71 1jjx s ARG 78 Ca 0.00 0.15 -0.25 0.00 -0.47 0.00 0.00 55.73 55.16 1jjx s ARG 78 Cb 0.00 -3.44 0.04 0.00 -0.57 0.00 0.00 34.95 30.99 1jjx s ARG 78 CO 0.00 0.21 1.01 0.54 -1.08 0.00 0.00 175.30 175.98 1jjx s ASN 79 N 0.54 6.34 -0.22 -2.89 4.22 -1.26 -1.85 114.94 119.82 1jjx s ASN 79 Ca 0.18 -0.32 -0.10 0.00 -2.14 0.00 0.00 52.86 50.48 1jjx s ASN 79 Cb -0.13 -2.46 -0.05 0.00 1.28 0.00 0.00 41.25 39.88 1jjx s ASN 79 CO 0.05 -1.33 0.15 0.00 -2.04 0.00 0.00 177.10 173.93 1jjx s LYS 81 N 0.71 3.25 -0.19 0.00 -0.14 0.02 -2.08 119.74 121.31 1jjx s LYS 81 Ca 0.08 0.43 -0.03 0.00 -1.36 0.00 0.00 55.97 55.08 1jjx s LYS 81 Cb -0.12 -4.15 -0.01 0.00 -1.68 0.00 0.00 37.83 31.87 1jjx s LYS 81 CO 0.01 -2.01 -0.05 -1.12 -0.76 0.00 0.00 175.35 171.43 1jjx s SER 82 N 4.65 4.40 -0.30 2.83 0.01 0.38 -1.46 113.70 124.22 1jjx s SER 82 Ca 0.52 -0.32 -0.05 0.00 1.31 0.00 0.00 55.95 57.42 1jjx s SER 82 Cb -0.11 -1.74 0.03 0.00 0.21 0.00 0.00 66.02 64.41 1jjx s SER 82 CO 0.24 0.05 0.04 -0.69 0.41 0.00 0.00 173.24 173.29 1jjx s VAL 83 N 1.08 3.55 -0.51 3.43 1.01 -0.92 -1.11 120.40 126.94 1jjx s VAL 83 Ca 0.01 -0.97 -0.18 0.00 0.00 0.00 0.00 61.98 60.84 1jjx s VAL 83 Cb -0.15 -2.90 0.07 0.00 0.00 0.00 0.00 36.38 33.40 1jjx s VAL 83 CO -0.00 0.02 0.57 -0.69 0.00 0.00 0.00 175.10 174.99 1jjx s VAL 84 N 1.40 4.97 -0.10 2.92 1.01 -1.26 -0.74 120.40 128.61 1jjx s VAL 84 Ca -0.00 -0.72 -0.01 0.00 0.00 0.00 0.00 61.98 61.25 1jjx s VAL 84 Cb -0.18 -4.27 -0.03 0.00 0.00 0.00 0.00 36.38 31.90 1jjx s VAL 84 CO 0.01 -0.78 -0.05 -0.55 0.00 0.00 0.00 175.10 173.72 1jjx s SER 85 N 2.78 4.74 -0.60 3.32 0.15 -0.80 -0.96 113.70 122.34 1jjx s SER 85 Ca 0.11 -0.04 -0.24 0.00 0.70 0.00 0.00 55.95 56.48 1jjx s SER 85 Cb -0.21 -1.39 0.05 0.00 -1.71 0.00 0.00 66.02 62.76 1jjx s SER 85 CO 0.10 0.31 0.99 -0.22 1.20 0.00 0.00 173.24 175.61 1jjx s LEU 86 N -0.47 4.06 -1.14 3.45 0.20 -1.26 -0.73 118.68 122.79 1jjx s LEU 86 Ca 0.07 -0.51 -0.11 0.00 0.69 0.00 0.00 54.13 54.27 1jjx s LEU 86 Cb -0.12 -2.71 0.24 0.00 -0.43 0.00 0.00 46.19 43.17 1jjx s LEU 86 CO 0.02 -1.35 1.22 -0.62 -0.29 0.00 0.00 176.35 175.33 1jjx s ASP 87 N 3.15 7.21 0.00 3.68 2.15 0.23 -4.88 116.67 128.21 1jjx s ASP 87 Ca 0.29 -3.33 0.00 0.00 0.43 0.00 0.00 52.55 49.94 1jjx s ASP 87 Cb -0.13 -2.28 0.00 0.00 -0.30 0.00 0.00 42.92 40.21 1jjx s ASP 87 CO 0.17 -0.47 0.00 0.61 -0.17 0.00 0.00 175.17 175.30 1jjx n GLY 88 N 3.29 2.14 2.50 2.66 0.00 -1.26 -3.16 105.19 111.35 1jjx n GLY 88 Ca 0.28 0.08 -0.14 0.00 0.00 0.00 0.00 46.02 46.24 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 4.94 1.56 -3.70 1.61 2.03 -1.26 -5.10 116.55 116.63 1jjx n ASP 89 Ca 0.00 -2.92 -0.11 0.00 0.52 0.00 0.00 54.79 52.28 1jjx n ASP 89 Cb 0.00 -0.56 -0.11 0.00 -0.72 0.00 0.00 41.12 39.73 1jjx n ASP 89 CO 0.00 0.00 0.00 -1.59 -1.92 0.00 0.00 177.20 173.69 1jjx s LYS 90 N -2.92 0.36 -0.46 -0.67 -2.85 -1.19 -4.26 119.74 107.74 1jjx s LYS 90 Ca 0.34 0.74 -0.20 0.00 -1.00 0.00 0.00 55.97 55.85 1jjx s LYS 90 Cb 0.41 -0.04 0.04 0.00 -2.06 0.00 0.00 37.83 36.18 1jjx s LYS 90 CO -0.02 -0.16 0.61 -0.51 0.10 0.00 0.00 175.35 175.37 1jjx s LEU 91 N 1.36 4.71 -0.45 2.77 1.43 0.49 -0.60 118.68 128.40 1jjx s LEU 91 Ca -0.09 -0.60 -0.11 0.00 -1.03 0.00 0.00 54.13 52.29 1jjx s LEU 91 Cb -0.09 -2.57 0.09 0.00 0.03 0.00 0.00 46.19 43.65 1jjx s LEU 91 CO -0.12 -0.80 0.32 -0.69 0.23 0.00 0.00 176.35 175.29 1jjx s VAL 92 N 2.68 4.48 -0.81 -1.59 1.01 0.09 -1.02 120.40 125.24 1jjx s VAL 92 Ca 0.18 -1.42 -0.20 0.00 0.00 0.00 0.00 61.98 60.54 1jjx s VAL 92 Cb -0.16 -3.78 0.11 0.00 0.00 0.00 0.00 36.38 32.55 1jjx s VAL 92 CO 0.16 -0.60 1.03 -2.28 0.00 0.00 0.00 175.10 173.41 1jjx s HIS 93 N 1.46 2.96 -0.72 5.22 2.46 -0.67 -1.90 115.29 124.10 1jjx s HIS 93 Ca 0.04 -1.07 -0.22 0.00 0.47 0.00 0.00 55.06 54.28 1jjx s HIS 93 Cb -0.24 -4.26 0.07 0.00 -0.13 0.00 0.00 32.58 28.02 1jjx s HIS 93 CO 0.02 -1.53 1.04 0.42 -2.47 0.00 0.00 174.74 172.22 1jjx s ILE 94 N 3.15 4.31 -0.30 0.89 1.01 0.08 -2.05 121.20 128.30 1jjx s ILE 94 Ca 0.27 -0.49 -0.18 0.00 0.00 0.00 0.00 60.65 60.25 1jjx s ILE 94 Cb -0.11 -4.74 -0.02 0.00 0.01 0.00 0.00 42.46 37.61 1jjx s ILE 94 CO -0.01 -1.52 0.52 -1.10 0.00 0.00 0.00 174.94 172.83 1jjx s GLN 95 N 4.05 3.90 -0.17 2.79 -0.21 0.55 -2.17 119.66 128.39 1jjx s GLN 95 Ca 0.26 0.15 0.00 0.00 0.02 0.00 0.00 55.36 55.78 1jjx s GLN 95 Cb -0.14 -3.71 0.01 0.00 1.00 0.00 0.00 33.01 30.17 1jjx s GLN 95 CO 0.07 -0.48 -0.16 0.15 -2.12 0.00 0.00 175.29 172.75 1jjx s LYS 96 N 2.37 3.13 -0.20 2.91 1.02 -0.53 -2.09 119.74 126.36 1jjx s LYS 96 Ca 0.21 -0.77 -0.10 0.00 0.02 0.00 0.00 55.97 55.33 1jjx s LYS 96 Cb -0.15 -2.64 0.07 0.00 -0.52 0.00 0.00 37.83 34.59 1jjx s LYS 96 CO 0.11 -0.10 0.47 1.67 -0.92 0.00 0.00 175.35 176.57 1jjx s TRP 97 N 1.09 -0.76 -1.40 3.18 -2.14 -0.60 -0.80 118.94 117.52 1jjx s TRP 97 Ca -0.00 1.53 -0.00 0.00 2.66 0.00 0.00 56.10 60.28 1jjx s TRP 97 Cb -0.14 0.36 0.00 0.00 -3.10 0.00 0.00 33.47 30.58 1jjx s TRP 97 CO -0.05 -0.42 0.42 -0.25 -2.66 0.00 0.00 176.95 173.99 1jjx n ASP 98 N 4.62 -0.32 0.00 -2.66 9.92 -1.26 -0.96 116.55 125.89 1jjx n ASP 98 Ca -0.18 -1.00 0.00 0.00 -0.53 0.00 0.00 54.79 53.07 1jjx n ASP 98 Cb 0.54 -3.09 0.00 0.00 -0.64 0.00 0.00 41.12 37.93 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 -1.97 0.42 3.26 0.44 0.00 -1.26 -5.05 105.19 101.03 1jjx n GLY 99 Ca -0.31 0.00 -0.27 0.00 0.00 0.00 0.00 46.02 45.44 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 -0.59 1.53 -0.04 1.61 1.02 -0.14 -5.15 119.74 117.97 1jjx s LYS 100 Ca 0.00 -0.92 0.02 0.00 0.02 0.00 0.00 55.97 55.08 1jjx s LYS 100 Cb 0.00 -1.61 0.02 0.00 -0.52 0.00 0.00 37.83 35.72 1jjx s LYS 100 CO 0.00 0.42 -0.07 -2.00 -0.92 0.00 0.00 175.35 172.78 1jjx s GLU 101 N -1.02 1.00 -0.02 1.68 -6.30 -1.26 -1.56 118.70 111.22 1jjx s GLU 101 Ca 0.08 -0.20 0.03 0.00 -2.50 0.00 0.00 54.97 52.38 1jjx s GLU 101 Cb -0.09 -0.93 -0.00 0.00 0.00 0.00 0.00 34.13 33.11 1jjx s GLU 101 CO 0.01 -0.02 -0.11 -0.08 0.02 0.00 0.00 175.26 175.08 1jjx s THR 102 N 0.70 0.93 -0.11 -1.70 -1.32 -0.89 -4.50 115.64 108.74 1jjx s THR 102 Ca -0.11 -0.46 0.03 0.00 -1.21 0.00 0.00 61.69 59.94 1jjx s THR 102 Cb -0.13 -0.80 0.00 0.00 -1.51 0.00 0.00 72.50 70.06 1jjx s THR 102 CO 0.01 0.27 -0.22 0.54 -2.21 0.00 0.00 174.62 173.01 1jjx s ASN 103 N -0.02 3.19 -0.47 8.08 2.20 -1.09 -0.33 114.94 126.49 1jjx s ASN 103 Ca -0.00 -0.55 -0.16 0.00 -0.94 0.00 0.00 52.86 51.22 1jjx s ASN 103 Cb -0.07 -1.44 0.07 0.00 -2.00 0.00 0.00 41.25 37.81 1jjx s ASN 103 CO 0.00 0.14 0.40 -0.36 -2.94 0.00 0.00 177.10 174.35 1jjx s PHE 104 N 0.45 3.24 -0.71 1.54 0.40 -0.87 -2.12 117.98 119.90 1jjx s PHE 104 Ca -0.16 -0.90 -0.21 0.00 -0.60 0.00 0.00 56.93 55.06 1jjx s PHE 104 Cb -0.17 -3.17 0.09 0.00 0.51 0.00 0.00 43.02 40.28 1jjx s PHE 104 CO 0.06 -0.80 0.94 0.08 0.70 0.00 0.00 175.22 176.21 1jjx s VAL 105 N 1.68 4.54 -0.48 -0.44 1.01 0.01 -1.67 120.40 125.05 1jjx s VAL 105 Ca 0.04 -0.81 -0.23 0.00 0.00 0.00 0.00 61.98 60.99 1jjx s VAL 105 Cb -0.24 -4.66 0.03 0.00 0.00 0.00 0.00 36.38 31.51 1jjx s VAL 105 CO 0.07 -1.39 0.79 -0.13 0.00 0.00 0.00 175.10 174.44 1jjx s ARG 106 N 3.40 3.34 0.11 2.72 0.52 -0.19 -1.33 118.95 127.51 1jjx s ARG 106 Ca 0.22 -0.27 0.10 0.00 -0.52 0.00 0.00 55.73 55.26 1jjx s ARG 106 Cb -0.16 -3.99 -0.04 0.00 0.52 0.00 0.00 34.95 31.29 1jjx s ARG 106 CO 0.04 -1.21 -0.23 -1.83 0.02 0.00 0.00 175.30 172.09 1jjx s GLU 107 N 3.33 1.65 -0.69 3.54 -1.05 -0.48 -0.38 118.70 124.62 1jjx s GLU 107 Ca 0.27 -1.23 -0.24 0.00 -0.15 0.00 0.00 54.97 53.63 1jjx s GLU 107 Cb -0.13 -2.01 0.06 0.00 -0.44 0.00 0.00 34.13 31.60 1jjx s GLU 107 CO 0.20 0.48 1.07 0.42 0.95 0.00 0.00 175.26 178.37 1jjx s ILE 108 N -1.05 4.14 -0.73 1.83 -1.09 -1.26 -1.23 121.20 121.82 1jjx s ILE 108 Ca 0.15 -0.15 -0.14 0.00 -2.23 0.00 0.00 60.65 58.28 1jjx s ILE 108 Cb -0.10 -4.76 0.19 0.00 -1.58 0.00 0.00 42.46 36.20 1jjx s ILE 108 CO 0.07 -1.59 0.66 -0.75 -1.23 0.00 0.00 174.94 172.11 1jjx s LYS 109 N 4.56 3.35 -1.22 2.79 2.47 0.30 -4.64 119.74 127.36 1jjx s LYS 109 Ca 0.26 -2.23 -0.11 0.00 -1.56 0.00 0.00 55.97 52.33 1jjx s LYS 109 Cb -0.14 -4.35 -0.01 0.00 -1.46 0.00 0.00 37.83 31.87 1jjx s LYS 109 CO 0.11 -1.29 0.72 -3.47 0.16 0.00 0.00 175.35 171.58 1jjx n ASP 110 N 4.35 -3.60 0.00 1.43 -0.08 -1.26 -2.30 116.55 115.09 1jjx n ASP 110 Ca 0.05 -0.94 0.00 0.00 -1.51 0.00 0.00 54.79 52.39 1jjx n ASP 110 Cb 0.44 -3.66 0.00 0.00 2.34 0.00 0.00 41.12 40.25 1jjx n ASP 110 CO 0.00 0.00 0.00 0.61 0.12 0.00 0.00 177.20 177.93 1jjx n GLY 111 N -1.67 2.70 3.86 0.27 0.00 -1.26 -5.05 105.19 104.04 1jjx n GLY 111 Ca -0.18 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.49 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 -0.04 3.87 -0.66 1.61 1.02 -0.97 -4.88 119.74 119.68 1jjx s LYS 112 Ca 0.00 0.33 -0.24 0.00 0.02 0.00 0.00 55.97 56.08 1jjx s LYS 112 Cb 0.00 -2.95 0.06 0.00 -0.52 0.00 0.00 37.83 34.41 1jjx s LYS 112 CO 0.00 0.51 1.03 1.41 -0.92 0.00 0.00 175.35 177.39 1jjx s MET 113 N -1.97 3.16 -0.39 1.68 -2.45 -0.17 -0.54 119.30 118.62 1jjx s MET 113 Ca 0.36 -0.62 -0.14 0.00 -1.25 0.00 0.00 55.69 54.04 1jjx s MET 113 Cb -0.14 -4.19 0.01 0.00 1.25 0.00 0.00 34.83 31.76 1jjx s MET 113 CO 0.19 -1.85 0.28 0.08 1.05 0.00 0.00 175.02 174.77 1jjx s VAL 114 N 4.44 5.19 -0.34 10.11 1.01 -0.37 -0.62 120.40 139.81 1jjx s VAL 114 Ca 0.26 -0.61 -0.13 0.00 0.00 0.00 0.00 61.98 61.50 1jjx s VAL 114 Cb -0.14 -3.85 -0.02 0.00 0.00 0.00 0.00 36.38 32.37 1jjx s VAL 114 CO 0.12 -0.25 0.24 -0.32 0.00 0.00 0.00 175.10 174.89 1jjx s MET 115 N 1.67 3.46 -0.45 2.72 1.75 -0.13 -1.38 119.30 126.96 1jjx s MET 115 Ca 0.05 -0.67 -0.13 0.00 -1.25 0.00 0.00 55.69 53.70 1jjx s MET 115 Cb -0.19 -3.81 0.08 0.00 2.84 0.00 0.00 34.83 33.75 1jjx s MET 115 CO 0.10 -0.46 0.33 0.99 -0.65 0.00 0.00 175.02 175.33 1jjx s THR 116 N 1.72 4.77 -0.55 10.11 2.01 -0.44 -0.66 115.64 132.59 1jjx s THR 116 Ca 0.06 -1.23 -0.18 0.00 0.31 0.00 0.00 61.69 60.66 1jjx s THR 116 Cb -0.17 -3.88 0.10 0.00 0.01 0.00 0.00 72.50 68.55 1jjx s THR 116 CO 0.10 -0.55 0.60 -0.76 -0.69 0.00 0.00 174.62 173.33 1jjx s LEU 117 N 1.54 5.56 -0.18 4.42 1.02 0.15 -0.81 118.68 130.38 1jjx s LEU 117 Ca 0.04 -1.43 -0.20 0.00 0.02 0.00 0.00 54.13 52.55 1jjx s LEU 117 Cb -0.24 -2.29 -0.03 0.00 0.02 0.00 0.00 46.19 43.65 1jjx s LEU 117 CO 0.04 -0.96 0.58 0.28 0.02 0.00 0.00 176.35 176.32 1jjx s THR 118 N 2.27 5.07 -0.91 5.49 -1.32 -0.90 -1.21 115.64 124.13 1jjx s THR 118 Ca 0.09 1.10 -0.01 0.00 -1.21 0.00 0.00 61.69 61.66 1jjx s THR 118 Cb -0.25 -3.90 0.24 0.00 -1.51 0.00 0.00 72.50 67.08 1jjx s THR 118 CO 0.06 0.17 0.91 0.33 -2.21 0.00 0.00 174.62 173.89 1jjx n PHE 119 N 4.68 3.94 0.00 9.09 7.35 -0.00 -2.68 117.46 139.85 1jjx n PHE 119 Ca -0.03 -3.89 0.00 0.00 -0.76 0.00 0.00 57.45 52.77 1jjx n PHE 119 Cb 0.50 -1.12 0.00 0.00 0.35 0.00 0.00 39.48 39.21 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 1.98 2.00 0.21 7.13 0.00 -1.26 -2.57 105.19 112.69 1jjx n GLY 120 Ca 0.24 0.19 0.11 0.00 0.00 0.00 0.00 46.02 46.55 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 -3.59 1.61 5.19 -2.01 -3.44 116.42 114.18 1jjx h ASP 121 Ca 0.00 0.00 -0.62 0.00 -0.62 0.00 0.00 57.03 55.79 1jjx h ASP 121 Cb 0.00 0.00 -0.12 0.00 0.18 0.00 0.00 39.33 39.39 1jjx h ASP 121 CO 0.00 0.10 0.37 -0.69 -3.12 0.00 0.00 179.24 175.90 1jjx s VAL 122 N -3.25 4.67 -0.21 -1.35 1.01 -1.06 -5.03 120.40 115.17 1jjx s VAL 122 Ca 0.05 0.61 0.01 0.00 0.00 0.00 0.00 61.98 62.66 1jjx s VAL 122 Cb 0.06 -4.28 0.04 0.00 0.00 0.00 0.00 36.38 32.20 1jjx s VAL 122 CO 0.66 -0.61 -0.11 -0.69 0.00 0.00 0.00 175.10 174.35 1jjx s VAL 123 N 3.24 1.78 -0.30 2.92 1.01 -1.26 -0.82 120.40 126.97 1jjx s VAL 123 Ca 0.31 -1.13 -0.17 0.00 0.00 0.00 0.00 61.98 60.99 1jjx s VAL 123 Cb -0.12 -1.84 -0.02 0.00 0.00 0.00 0.00 36.38 34.39 1jjx s VAL 123 CO 0.21 0.16 0.46 0.00 0.00 0.00 0.00 175.10 175.92 1jjx s ALA 124 N 1.33 3.54 -0.45 5.51 0.00 -0.35 -4.71 121.76 126.63 1jjx s ALA 124 Ca -0.02 -0.85 -0.15 0.00 0.00 0.00 0.00 51.96 50.94 1jjx s ALA 124 Cb -0.17 -2.87 0.06 0.00 0.00 0.00 0.00 23.12 20.14 1jjx s ALA 124 CO -0.08 -0.89 0.35 0.08 0.00 0.00 0.00 175.76 175.22 1jjx s VAL 125 N 2.24 5.12 -0.25 0.00 1.01 -0.17 -0.68 120.40 127.67 1jjx s VAL 125 Ca 0.18 -0.99 -0.05 0.00 0.00 0.00 0.00 61.98 61.11 1jjx s VAL 125 Cb -0.16 -4.01 -0.00 0.00 0.00 0.00 0.00 36.38 32.21 1jjx s VAL 125 CO 0.11 -0.50 0.02 -0.13 0.00 0.00 0.00 175.10 174.60 1jjx s ARG 126 N 1.63 3.28 -0.26 2.72 0.52 0.16 -1.23 118.95 125.77 1jjx s ARG 126 Ca 0.04 -0.71 -0.18 0.00 -0.52 0.00 0.00 55.73 54.36 1jjx s ARG 126 Cb -0.23 -3.19 -0.03 0.00 0.52 0.00 0.00 34.95 32.03 1jjx s ARG 126 CO 0.07 -0.30 0.54 -1.01 0.02 0.00 0.00 175.30 174.62 1jjx s HIS 127 N 1.50 3.27 -0.09 -0.53 3.76 0.01 -0.95 115.29 122.26 1jjx s HIS 127 Ca 0.04 0.67 0.03 0.00 -0.15 0.00 0.00 55.06 55.65 1jjx s HIS 127 Cb -0.16 -2.74 -0.01 0.00 1.11 0.00 0.00 32.58 30.78 1jjx s HIS 127 CO -0.00 -0.29 -0.20 0.71 -0.85 0.00 0.00 174.74 174.11 1jjx s TYR 128 N 2.35 2.61 0.16 1.40 1.51 0.21 -0.79 117.35 124.80 1jjx s TYR 128 Ca 0.22 -0.68 0.10 0.00 -1.01 0.00 0.00 57.07 55.70 1jjx s TYR 128 Cb -0.16 -1.70 -0.04 0.00 -0.11 0.00 0.00 41.96 39.95 1jjx s TYR 128 CO 0.09 -0.19 -0.21 -1.21 -1.11 0.00 0.00 175.55 172.91 1jjx s GLU 129 N 0.00 1.34 0.17 -0.62 2.02 -0.36 -1.00 118.70 120.25 1jjx s GLU 129 Ca -0.07 -1.41 -0.31 0.00 0.02 0.00 0.00 54.97 53.21 1jjx s GLU 129 Cb -0.15 -1.56 -0.09 0.00 0.10 0.00 0.00 34.13 32.44 1jjx s GLU 129 CO 0.05 0.34 1.39 0.15 0.02 0.00 0.00 175.26 177.20 1jjx s LYS 130 N -2.56 4.32 0.00 1.61 1.02 -1.26 -0.99 119.74 121.88 1jjx s LYS 130 Ca 0.16 2.13 0.26 0.00 0.02 0.00 0.00 55.97 58.55 1jjx s LYS 130 Cb -0.07 -3.20 0.72 0.00 -0.52 0.00 0.00 37.83 34.75 1jjx s LYS 130 CO 0.07 -0.39 1.56 0.00 -0.92 0.00 0.00 175.35 175.67