#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 -0.25 -0.02 7.34 4.22 -2.02 -2.46 114.58 121.39 1jjx h GLU 2 Ca 0.00 0.02 0.01 0.00 0.08 0.00 0.00 59.36 59.46 1jjx h GLU 2 Cb 0.00 0.06 -0.00 0.00 0.50 0.00 0.00 28.75 29.30 1jjx h GLU 2 CO 0.00 -0.06 0.08 0.00 -2.18 0.00 0.00 179.01 176.85 1jjx h ALA 3 N 0.39 1.22 0.00 2.92 0.00 -2.04 -2.59 119.26 119.16 1jjx h ALA 3 Ca -0.03 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.88 1jjx h ALA 3 Cb 0.30 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.09 1jjx h ALA 3 CO 0.04 -0.09 -0.27 0.74 0.00 0.00 0.00 179.25 179.67 1jjx h PHE 4 N 0.00 0.00 -1.27 0.00 0.04 -1.86 -3.46 116.94 110.38 1jjx h PHE 4 Ca 0.01 0.00 -0.40 0.00 2.80 0.00 0.00 57.97 60.38 1jjx h PHE 4 Cb 0.16 0.00 -0.05 0.00 2.20 0.00 0.00 35.95 38.27 1jjx h PHE 4 CO 0.00 0.00 1.03 0.00 -0.60 0.00 0.00 178.31 178.74 1jjx s ALA 6 N 9.08 -1.92 -0.38 0.00 0.00 -1.04 -5.02 121.76 122.48 1jjx s ALA 6 Ca 0.65 1.00 -0.24 0.00 0.00 0.00 0.00 51.96 53.37 1jjx s ALA 6 Cb -0.08 0.29 0.01 0.00 0.00 0.00 0.00 23.12 23.34 1jjx s ALA 6 CO 0.07 -0.77 0.82 0.99 0.00 0.00 0.00 175.76 176.87 1jjx s THR 7 N -2.85 4.68 -0.33 0.00 2.01 -1.26 -2.10 115.64 115.79 1jjx s THR 7 Ca 0.09 0.89 -0.08 0.00 0.31 0.00 0.00 61.69 62.89 1jjx s THR 7 Cb -0.00 -4.26 0.02 0.00 0.01 0.00 0.00 72.50 68.27 1jjx s THR 7 CO -0.05 -0.51 0.13 0.26 -0.69 0.00 0.00 174.62 173.76 1jjx s TRP 8 N 3.24 3.21 -0.17 4.92 0.52 -0.06 -0.64 118.94 129.96 1jjx s TRP 8 Ca 0.33 -1.09 -0.08 0.00 0.02 0.00 0.00 56.10 55.28 1jjx s TRP 8 Cb -0.13 -2.32 -0.04 0.00 -1.15 0.00 0.00 33.47 29.83 1jjx s TRP 8 CO 0.19 -0.64 0.11 0.15 0.02 0.00 0.00 176.95 176.78 1jjx s LYS 9 N 1.49 3.90 0.15 4.98 1.02 -0.11 -0.39 119.74 130.79 1jjx s LYS 9 Ca 0.01 -0.23 -0.30 0.00 0.02 0.00 0.00 55.97 55.46 1jjx s LYS 9 Cb -0.19 -3.28 -0.08 0.00 -0.52 0.00 0.00 37.83 33.76 1jjx s LYS 9 CO 0.04 0.43 1.24 -1.17 -0.92 0.00 0.00 175.35 174.98 1jjx s LEU 10 N -0.05 4.42 -0.19 3.17 1.98 -1.17 -1.63 118.68 125.22 1jjx s LEU 10 Ca 0.09 2.23 0.01 0.00 -2.89 0.00 0.00 54.13 53.57 1jjx s LEU 10 Cb -0.12 -3.60 -0.12 0.00 0.66 0.00 0.00 46.19 43.02 1jjx s LEU 10 CO 0.00 -0.45 -0.17 0.35 -1.89 0.00 0.00 176.35 174.19 1jjx n THR 11 N 2.99 1.07 -3.66 3.68 -2.24 0.18 -4.89 114.28 111.41 1jjx n THR 11 Ca 0.06 -0.40 -0.06 0.00 -2.27 0.00 0.00 64.05 61.38 1jjx n THR 11 Cb 0.44 -1.18 -0.08 0.00 -2.10 0.00 0.00 70.33 67.42 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 -5.84 -0.71 -0.46 3.42 2.47 -1.23 -4.99 114.94 107.60 1jjx s ASN 12 Ca -0.25 1.26 -0.11 0.00 0.42 0.00 0.00 52.86 54.17 1jjx s ASN 12 Cb 0.07 1.54 0.10 0.00 -1.45 0.00 0.00 41.25 41.50 1jjx s ASN 12 CO 0.43 -0.22 0.34 -0.94 -3.72 0.00 0.00 177.10 172.99 1jjx s SER 13 N 2.28 5.81 -0.01 -4.21 1.04 -1.26 -0.86 113.70 116.49 1jjx s SER 13 Ca -0.06 -1.66 -0.23 0.00 0.48 0.00 0.00 55.95 54.48 1jjx s SER 13 Cb -0.10 -2.05 -0.15 0.00 0.10 0.00 0.00 66.02 63.82 1jjx s SER 13 CO -0.16 -0.65 1.06 -0.61 0.98 0.00 0.00 173.24 173.86 1jjx h GLN 14 N 8.54 -0.48 -1.72 4.02 5.75 -1.31 -3.35 115.11 126.56 1jjx h GLN 14 Ca -0.24 0.03 -0.53 0.00 -0.15 0.00 0.00 58.65 57.76 1jjx h GLN 14 Cb 1.09 0.11 -0.41 0.00 1.07 0.00 0.00 27.48 29.33 1jjx h GLN 14 CO 0.85 -0.16 -0.85 -1.71 -2.65 0.00 0.00 178.83 174.31 1jjx n ASN 15 N -5.15 3.55 -0.04 -0.69 2.85 -1.26 -4.93 115.26 109.59 1jjx n ASN 15 Ca -0.09 -3.44 -0.10 0.00 -0.11 0.00 0.00 54.58 50.84 1jjx n ASN 15 Cb 0.28 -0.52 -0.09 0.00 1.24 0.00 0.00 39.78 40.69 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 2.83 -0.03 -0.83 1.20 3.57 -1.90 -2.83 116.94 118.95 1jjx h PHE 16 Ca 0.15 -0.00 0.17 0.00 3.53 0.00 0.00 57.97 61.82 1jjx h PHE 16 Cb 0.85 0.01 -0.10 0.00 2.79 0.00 0.00 35.95 39.50 1jjx h PHE 16 CO 0.72 0.62 0.38 0.22 -2.23 0.00 0.00 178.31 178.02 1jjx h ASP 17 N -0.95 0.38 -0.09 0.41 3.58 -1.91 0.17 116.42 118.01 1jjx h ASP 17 Ca -0.00 0.12 0.00 0.00 0.42 0.00 0.00 57.03 57.56 1jjx h ASP 17 Cb 0.67 0.07 -0.00 0.00 1.72 0.00 0.00 39.33 41.79 1jjx h ASP 17 CO 0.01 0.11 0.06 -0.08 -2.88 0.00 0.00 179.24 176.46 1jjx h GLU 18 N 0.49 0.12 -0.64 0.28 4.81 -1.99 -1.17 114.58 116.47 1jjx h GLU 18 Ca 0.48 -0.01 0.13 0.00 -0.13 0.00 0.00 59.36 59.83 1jjx h GLU 18 Cb 0.77 -0.03 -0.10 0.00 0.63 0.00 0.00 28.75 30.03 1jjx h GLU 18 CO -0.43 0.08 0.13 -0.92 -0.73 0.00 0.00 179.01 177.14 1jjx h TYR 19 N 0.11 0.19 -0.80 0.92 3.20 -1.17 -1.34 116.97 118.09 1jjx h TYR 19 Ca 0.03 0.04 0.05 0.00 3.14 0.00 0.00 58.73 61.99 1jjx h TYR 19 Cb -0.01 0.01 -0.06 0.00 1.54 0.00 0.00 36.73 38.22 1jjx h TYR 19 CO -0.07 -0.06 0.50 0.52 -1.64 0.00 0.00 178.16 177.40 1jjx h MET 20 N 0.25 0.90 -0.28 1.82 2.86 -0.54 0.34 114.93 120.27 1jjx h MET 20 Ca 0.35 -0.05 0.00 0.00 -2.06 0.00 0.00 59.70 57.93 1jjx h MET 20 Cb 0.54 -0.20 -0.01 0.00 0.06 0.00 0.00 31.60 31.99 1jjx h MET 20 CO -0.45 0.60 0.18 -0.22 1.06 0.00 0.00 176.91 178.07 1jjx h LYS 21 N 0.93 0.37 -0.75 1.72 1.63 -0.99 -3.18 116.57 116.30 1jjx h LYS 21 Ca 0.34 -0.03 -0.04 0.00 -0.85 0.00 0.00 60.65 60.07 1jjx h LYS 21 Cb 0.11 -0.08 -0.03 0.00 -0.60 0.00 0.00 32.23 31.63 1jjx h LYS 21 CO -0.15 0.26 0.31 0.00 -3.45 0.00 0.00 179.45 176.42 1jjx h ALA 22 N 1.09 1.12 0.00 5.00 0.00 -1.04 -3.29 119.26 122.13 1jjx h ALA 22 Ca 0.10 -0.18 -0.04 0.00 0.00 0.00 0.00 54.91 54.79 1jjx h ALA 22 Cb -0.03 -0.30 -0.01 0.00 0.00 0.00 0.00 17.79 17.46 1jjx h ALA 22 CO -0.02 0.63 -0.17 1.25 0.00 0.00 0.00 179.25 180.94 1jjx h LEU 23 N 1.09 0.00 -1.28 0.00 5.85 -0.99 -3.48 115.31 116.49 1jjx h LEU 23 Ca 0.25 0.00 0.00 0.00 0.84 0.00 0.00 57.88 58.97 1jjx h LEU 23 Cb 0.19 0.00 0.00 0.00 0.37 0.00 0.00 40.66 41.22 1jjx h LEU 23 CO -0.02 0.17 0.00 0.61 -0.34 0.00 0.00 178.44 178.86 1jjx n GLY 24 N -0.13 0.68 3.89 3.75 0.00 -1.21 -5.09 105.19 107.07 1jjx n GLY 24 Ca -0.00 -0.47 -0.27 0.00 0.00 0.00 0.00 46.02 45.28 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 -2.72 5.03 0.00 1.61 -7.23 -1.20 -5.09 120.40 110.81 1jjx s VAL 25 Ca 0.00 -0.75 0.00 0.00 -1.81 0.00 0.00 61.98 59.42 1jjx s VAL 25 Cb 0.00 -3.55 0.00 0.00 0.56 0.00 0.00 36.38 33.39 1jjx s VAL 25 CO 0.00 -0.04 0.00 0.61 -0.31 0.00 0.00 175.10 175.36 1jjx n GLY 26 N -0.27 -1.82 2.39 2.32 0.00 -1.26 -4.88 105.19 101.67 1jjx n GLY 26 Ca -0.07 -1.53 -0.39 0.00 0.00 0.00 0.00 46.02 44.03 1jjx n GLY 26 CO 0.00 0.00 0.00 0.33 0.00 0.00 0.00 173.32 173.65 1jjx n PHE 27 N -1.83 2.46 0.00 1.61 7.35 -1.26 -4.17 117.46 121.62 1jjx n PHE 27 Ca 0.00 -2.94 0.00 0.00 -0.76 0.00 0.00 57.45 53.75 1jjx n PHE 27 Cb 0.00 -2.17 0.00 0.00 0.35 0.00 0.00 39.48 37.66 1jjx n PHE 27 CO 0.00 0.00 0.00 0.00 -0.76 0.00 0.00 176.76 176.00 1jjx n ALA 28 N 2.67 2.38 -0.08 3.13 0.00 -1.26 -4.76 120.51 122.60 1jjx n ALA 28 Ca 0.71 0.00 0.08 0.00 0.00 0.00 0.00 53.44 54.23 1jjx n ALA 28 Cb 0.25 0.00 0.45 0.00 0.00 0.00 0.00 19.45 20.15 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 0.99 -0.77 0.00 2.02 -1.81 -0.67 112.91 112.66 1jjx h THR 29 Ca 0.00 -0.18 -0.04 0.00 0.77 0.00 0.00 66.41 66.97 1jjx h THR 29 Cb 0.00 0.42 -0.04 0.00 -1.74 0.00 0.00 68.15 66.79 1jjx h THR 29 CO 0.00 0.10 0.34 0.08 0.37 0.00 0.00 175.52 176.41 1jjx h ARG 30 N 0.52 1.13 0.45 6.66 0.11 -1.91 0.64 114.38 121.97 1jjx h ARG 30 Ca 0.24 -0.18 -0.02 0.00 0.10 0.00 0.00 59.98 60.12 1jjx h ARG 30 Cb 0.29 -0.20 0.00 0.00 1.11 0.00 0.00 29.97 31.18 1jjx h ARG 30 CO -0.07 0.89 -0.21 1.96 0.10 0.00 0.00 179.97 182.64 1jjx h GLN 31 N 1.11 -0.58 -0.56 0.08 1.08 -1.79 -3.09 115.11 111.37 1jjx h GLN 31 Ca 0.26 0.04 0.06 0.00 -1.45 0.00 0.00 58.65 57.56 1jjx h GLN 31 Cb 0.16 0.13 -0.05 0.00 -0.05 0.00 0.00 27.48 27.66 1jjx h GLN 31 CO -0.03 -0.27 0.26 0.28 -0.95 0.00 0.00 178.83 178.12 1jjx h VAL 32 N -0.96 0.90 0.00 -0.54 2.07 -1.16 -0.84 116.25 115.72 1jjx h VAL 32 Ca -0.06 -0.17 0.00 0.00 0.82 0.00 0.00 66.70 67.29 1jjx h VAL 32 Cb 0.57 0.36 0.00 0.00 -1.52 0.00 0.00 31.29 30.71 1jjx h VAL 32 CO 0.10 0.09 0.00 1.23 0.02 0.00 0.00 177.57 179.01 1jjx h GLY 33 N 0.50 0.00 0.00 2.17 0.00 -1.03 -2.96 103.07 101.75 1jjx h GLY 33 Ca 0.26 0.00 -0.26 0.00 0.00 0.00 0.00 47.33 47.32 1jjx h GLY 33 CO -0.21 0.00 -1.58 0.70 0.00 0.00 0.00 176.54 175.45 1jjx n ASN 34 N -2.31 1.89 0.06 0.19 3.02 -1.11 -4.74 115.26 112.28 1jjx n ASN 34 Ca 0.05 0.41 -0.09 0.00 -0.03 0.00 0.00 54.58 54.93 1jjx n ASN 34 Cb 0.43 -0.89 -0.13 0.00 -0.61 0.00 0.00 39.78 38.59 1jjx n ASN 34 CO 0.00 0.00 0.00 -0.37 -2.62 0.00 0.00 177.26 174.27 1jjx h VAL 35 N -1.00 1.59 -2.77 2.41 -1.51 -1.35 -3.46 116.25 110.17 1jjx h VAL 35 Ca -0.40 -3.28 -0.65 0.00 -1.23 0.00 0.00 66.70 61.14 1jjx h VAL 35 Cb 1.29 2.83 -0.06 0.00 -2.13 0.00 0.00 31.29 33.22 1jjx h VAL 35 CO -0.24 0.92 -0.40 -0.89 -1.23 0.00 0.00 177.57 175.73 1jjx s THR 36 N -2.69 5.37 -0.51 7.19 2.01 -1.12 -5.08 115.64 120.81 1jjx s THR 36 Ca -0.01 0.35 -0.17 0.00 0.31 0.00 0.00 61.69 62.17 1jjx s THR 36 Cb 0.09 -3.50 0.09 0.00 0.01 0.00 0.00 72.50 69.19 1jjx s THR 36 CO 0.83 0.57 0.51 -0.54 -0.69 0.00 0.00 174.62 175.30 1jjx s LYS 37 N -1.15 3.02 0.42 4.92 3.01 -1.26 -4.55 119.74 124.15 1jjx s LYS 37 Ca 0.19 -1.35 -0.23 0.00 -1.01 0.00 0.00 55.97 53.57 1jjx s LYS 37 Cb -0.13 -4.19 -0.09 0.00 -1.01 0.00 0.00 37.83 32.41 1jjx s LYS 37 CO 0.08 -1.21 1.06 -1.25 0.51 0.00 0.00 175.35 174.54 1jjx s PRO 38 N 1.96 4.04 -0.53 -1.68 0.04 -1.26 -4.71 135.00 132.87 1jjx s PRO 38 Ca 0.07 1.51 -0.15 0.00 0.04 0.00 0.00 61.00 62.47 1jjx s PRO 38 Cb -0.25 -2.43 0.12 0.00 0.04 0.00 0.00 34.50 31.98 1jjx s PRO 38 CO 0.07 -0.25 0.47 0.99 0.04 0.00 0.00 177.00 178.32 1jjx s THR 39 N -1.71 5.11 -0.56 1.26 2.01 -0.36 -3.04 115.64 118.35 1jjx s THR 39 Ca 0.60 -1.48 -0.19 0.00 0.31 0.00 0.00 61.69 60.94 1jjx s THR 39 Cb -0.22 -4.26 0.09 0.00 0.01 0.00 0.00 72.50 68.13 1jjx s THR 39 CO 0.27 -0.83 0.65 -0.69 -0.69 0.00 0.00 174.62 173.33 1jjx s VAL 40 N 1.58 4.88 -0.51 3.82 1.01 0.48 -1.07 120.40 130.60 1jjx s VAL 40 Ca 0.03 -0.88 -0.21 0.00 0.00 0.00 0.00 61.98 60.93 1jjx s VAL 40 Cb -0.29 -4.40 0.05 0.00 0.00 0.00 0.00 36.38 31.74 1jjx s VAL 40 CO 0.03 -0.98 0.72 -0.63 0.00 0.00 0.00 175.10 174.24 1jjx s ILE 41 N 2.54 4.73 -0.24 2.22 1.01 -0.13 -0.88 121.20 130.45 1jjx s ILE 41 Ca 0.12 -0.17 -0.25 0.00 0.00 0.00 0.00 60.65 60.35 1jjx s ILE 41 Cb -0.23 -4.35 -0.01 0.00 0.01 0.00 0.00 42.46 37.88 1jjx s ILE 41 CO 0.08 -0.86 0.83 -0.63 0.00 0.00 0.00 174.94 174.36 1jjx s ILE 42 N 3.04 4.84 -0.02 2.92 1.01 -0.89 -0.71 121.20 131.38 1jjx s ILE 42 Ca 0.21 1.58 0.01 0.00 0.00 0.00 0.00 60.65 62.44 1jjx s ILE 42 Cb -0.16 -4.12 0.02 0.00 0.01 0.00 0.00 42.46 38.20 1jjx s ILE 42 CO 0.15 -0.06 -0.02 -0.94 0.00 0.00 0.00 174.94 174.07 1jjx s SER 43 N 1.32 0.48 -0.59 3.58 1.04 -0.77 -2.48 113.70 116.28 1jjx s SER 43 Ca 0.35 -0.05 -0.20 0.00 0.48 0.00 0.00 55.95 56.53 1jjx s SER 43 Cb -0.15 -0.20 0.09 0.00 0.10 0.00 0.00 66.02 65.86 1jjx s SER 43 CO 0.08 -0.05 0.77 -1.10 0.98 0.00 0.00 173.24 173.91 1jjx s GLN 44 N 0.65 3.08 -0.94 4.02 -0.21 -1.26 -0.13 119.66 124.87 1jjx s GLN 44 Ca -0.07 -1.09 -0.07 0.00 0.02 0.00 0.00 55.36 54.15 1jjx s GLN 44 Cb -0.10 -4.22 0.24 0.00 1.00 0.00 0.00 33.01 29.92 1jjx s GLN 44 CO -0.01 -1.56 0.87 -1.21 -2.12 0.00 0.00 175.29 171.26 1jjx s GLU 45 N 3.07 3.61 5.07 2.91 2.02 -0.32 -4.94 118.70 130.10 1jjx s GLU 45 Ca 0.15 -3.03 0.00 0.00 0.02 0.00 0.00 54.97 52.11 1jjx s GLU 45 Cb -0.21 -4.24 0.00 0.00 0.10 0.00 0.00 34.13 29.78 1jjx s GLU 45 CO 0.09 -1.25 0.00 0.41 0.02 0.00 0.00 175.26 174.53 1jjx n GLY 46 N 2.88 1.80 0.09 -1.39 0.00 -1.26 -3.74 105.19 103.57 1jjx n GLY 46 Ca 0.19 -0.24 -0.05 0.00 0.00 0.00 0.00 46.02 45.93 1jjx n GLY 46 CO 0.00 0.00 0.00 -0.55 0.00 0.00 0.00 173.32 172.77 1jjx h ASP 47 N 0.00 0.00 -2.94 1.61 3.32 -2.00 -3.49 116.42 112.91 1jjx h ASP 47 Ca 0.00 0.00 -0.61 0.00 0.02 0.00 0.00 57.03 56.44 1jjx h ASP 47 Cb 0.00 0.00 -0.11 0.00 0.22 0.00 0.00 39.33 39.44 1jjx h ASP 47 CO 0.00 0.81 -0.65 -1.59 -1.72 0.00 0.00 179.24 176.09 1jjx s LYS 48 N -2.75 2.46 -0.27 3.56 -2.85 -1.25 -4.83 119.74 113.82 1jjx s LYS 48 Ca -0.03 -1.04 -0.24 0.00 -1.00 0.00 0.00 55.97 53.65 1jjx s LYS 48 Cb 0.08 -2.41 -0.00 0.00 -2.06 0.00 0.00 37.83 33.44 1jjx s LYS 48 CO 0.81 0.47 0.82 0.08 0.10 0.00 0.00 175.35 177.64 1jjx s VAL 49 N -1.66 4.81 -0.35 1.79 1.01 0.62 -1.18 120.40 125.44 1jjx s VAL 49 Ca 0.27 1.43 -0.05 0.00 0.00 0.00 0.00 61.98 63.64 1jjx s VAL 49 Cb -0.10 -4.13 0.06 0.00 0.00 0.00 0.00 36.38 32.21 1jjx s VAL 49 CO 0.19 -0.15 0.12 -0.69 0.00 0.00 0.00 175.10 174.57 1jjx s VAL 50 N 2.91 3.56 -0.38 2.92 1.01 0.81 -1.59 120.40 129.63 1jjx s VAL 50 Ca 0.34 -1.39 -0.18 0.00 0.00 0.00 0.00 61.98 60.74 1jjx s VAL 50 Cb -0.15 -3.12 0.01 0.00 0.00 0.00 0.00 36.38 33.12 1jjx s VAL 50 CO 0.09 -0.29 0.53 -0.63 0.00 0.00 0.00 175.10 174.80 1jjx s ILE 51 N 1.32 4.99 -0.58 2.22 1.01 -0.74 -1.84 121.20 127.57 1jjx s ILE 51 Ca -0.00 0.14 -0.15 0.00 0.00 0.00 0.00 60.65 60.64 1jjx s ILE 51 Cb -0.21 -4.03 0.14 0.00 0.01 0.00 0.00 42.46 38.38 1jjx s ILE 51 CO 0.01 -0.34 0.53 -0.13 0.00 0.00 0.00 174.94 175.00 1jjx s ARG 52 N 2.43 3.03 -0.83 2.79 0.52 0.11 -1.56 118.95 125.44 1jjx s ARG 52 Ca 0.18 -1.86 -0.21 0.00 -0.52 0.00 0.00 55.73 53.32 1jjx s ARG 52 Cb -0.15 -4.27 0.09 0.00 0.52 0.00 0.00 34.95 31.13 1jjx s ARG 52 CO 0.15 -1.31 1.13 0.99 0.02 0.00 0.00 175.30 176.28 1jjx s THR 53 N 1.30 4.37 -0.95 0.02 2.01 -0.11 -0.96 115.64 121.32 1jjx s THR 53 Ca 0.06 -0.84 -0.19 0.00 0.31 0.00 0.00 61.69 61.04 1jjx s THR 53 Cb -0.26 -4.80 0.13 0.00 0.01 0.00 0.00 72.50 67.58 1jjx s THR 53 CO 0.00 -1.58 1.16 -0.76 -0.69 0.00 0.00 174.62 172.76 1jjx s LEU 54 N 3.79 4.97 -0.34 4.42 1.43 -0.23 -2.20 118.68 130.53 1jjx s LEU 54 Ca 0.31 -2.08 0.06 0.00 -1.03 0.00 0.00 54.13 51.39 1jjx s LEU 54 Cb -0.09 -2.41 0.61 0.00 0.03 0.00 0.00 46.19 44.33 1jjx s LEU 54 CO -0.00 -1.07 1.74 -0.24 0.23 0.00 0.00 176.35 177.01 1jjx n SER 55 N 6.61 4.03 0.00 2.29 2.88 -1.17 -1.23 113.62 127.04 1jjx n SER 55 Ca 0.25 -3.23 0.00 0.00 -1.33 0.00 0.00 58.87 54.56 1jjx n SER 55 Cb 0.49 -0.76 0.00 0.00 -0.75 0.00 0.00 64.21 63.19 1jjx n SER 55 CO 0.00 0.00 0.00 0.35 -1.23 0.00 0.00 175.04 174.16 1jjx n THR 56 N -0.54 0.00 -0.10 2.46 -2.24 -1.26 -4.32 114.28 108.29 1jjx n THR 56 Ca 0.44 0.00 -0.15 0.00 -2.27 0.00 0.00 64.05 62.07 1jjx n THR 56 Cb 1.40 0.00 -0.07 0.00 -2.10 0.00 0.00 70.33 69.56 1jjx n THR 56 CO 0.00 0.00 0.00 0.49 -0.57 0.00 0.00 175.07 174.99 1jjx n PHE 57 N 0.00 0.69 -3.67 4.78 3.01 -1.26 -4.85 117.46 116.15 1jjx n PHE 57 Ca 0.00 0.30 -0.39 0.00 1.01 0.00 0.00 57.45 58.37 1jjx n PHE 57 Cb 0.00 -0.88 -0.11 0.00 -0.01 0.00 0.00 39.48 38.47 1jjx n PHE 57 CO 0.00 0.00 0.00 0.15 1.01 0.00 0.00 176.76 177.92 1jjx s LYS 58 N -2.42 2.67 -0.92 -1.08 -0.14 -1.26 -5.06 119.74 111.53 1jjx s LYS 58 Ca -0.25 -1.21 -0.12 0.00 -1.36 0.00 0.00 55.97 53.02 1jjx s LYS 58 Cb 0.06 -3.61 0.24 0.00 -1.68 0.00 0.00 37.83 32.83 1jjx s LYS 58 CO 0.42 -0.74 0.88 0.54 -0.76 0.00 0.00 175.35 175.69 1jjx s ASN 59 N 1.59 6.92 -0.19 2.83 4.22 -1.26 -3.03 114.94 126.03 1jjx s ASN 59 Ca 0.01 -3.00 -0.15 0.00 -2.14 0.00 0.00 52.86 47.58 1jjx s ASN 59 Cb -0.20 -2.20 -0.04 0.00 1.28 0.00 0.00 41.25 40.08 1jjx s ASN 59 CO 0.04 -0.47 0.33 0.28 -2.04 0.00 0.00 177.10 175.24 1jjx s THR 60 N -0.32 5.26 -0.49 0.54 -1.32 -0.94 -4.92 115.64 113.44 1jjx s THR 60 Ca 0.22 0.59 -0.06 0.00 -1.21 0.00 0.00 61.69 61.23 1jjx s THR 60 Cb -0.10 -3.67 0.13 0.00 -1.51 0.00 0.00 72.50 67.35 1jjx s THR 60 CO -0.09 0.31 0.34 -1.83 -2.21 0.00 0.00 174.62 171.14 1jjx s GLU 61 N 0.96 2.39 -0.44 7.08 -1.05 -1.26 -0.94 118.70 125.44 1jjx s GLU 61 Ca 0.17 -1.95 -0.18 0.00 -0.15 0.00 0.00 54.97 52.86 1jjx s GLU 61 Cb -0.14 -3.81 0.03 0.00 -0.44 0.00 0.00 34.13 29.78 1jjx s GLU 61 CO 0.06 -1.16 0.49 0.96 0.95 0.00 0.00 175.26 176.57 1jjx s ILE 62 N 1.00 5.03 -0.35 1.83 -4.36 -0.60 -4.93 121.20 118.80 1jjx s ILE 62 Ca 0.09 -0.35 -0.12 0.00 -0.26 0.00 0.00 60.65 60.01 1jjx s ILE 62 Cb -0.23 -4.11 0.00 0.00 1.25 0.00 0.00 42.46 39.37 1jjx s ILE 62 CO -0.03 -0.52 0.22 -0.94 0.24 0.00 0.00 174.94 173.91 1jjx s SER 63 N 2.02 5.84 -0.02 4.36 1.04 -1.26 -1.80 113.70 123.88 1jjx s SER 63 Ca 0.13 -0.70 -0.13 0.00 0.48 0.00 0.00 55.95 55.74 1jjx s SER 63 Cb -0.17 -2.07 0.02 0.00 0.10 0.00 0.00 66.02 63.89 1jjx s SER 63 CO 0.14 -0.30 0.28 0.72 0.98 0.00 0.00 173.24 175.05 1jjx s PHE 64 N 1.64 -0.16 0.43 5.02 -0.12 -0.62 -4.99 117.98 119.17 1jjx s PHE 64 Ca 0.04 0.26 -0.08 0.00 -0.05 0.00 0.00 56.93 57.10 1jjx s PHE 64 Cb -0.18 0.07 -0.05 0.00 -0.63 0.00 0.00 43.02 42.23 1jjx s PHE 64 CO 0.08 -0.35 0.76 -0.65 -0.05 0.00 0.00 175.22 175.02 1jjx s GLN 65 N -1.18 3.68 -0.02 1.99 -0.21 -1.26 -0.28 119.66 122.39 1jjx s GLN 65 Ca -0.12 0.35 -0.30 0.00 0.02 0.00 0.00 55.36 55.30 1jjx s GLN 65 Cb -0.05 -2.40 -0.05 0.00 1.00 0.00 0.00 33.01 31.50 1jjx s GLN 65 CO 0.03 -0.08 1.42 -0.51 -2.12 0.00 0.00 175.29 174.04 1jjx s LEU 66 N -4.15 4.31 0.00 2.90 1.43 -1.26 -1.75 118.68 120.15 1jjx s LEU 66 Ca 0.49 2.10 0.00 0.00 -1.03 0.00 0.00 54.13 55.69 1jjx s LEU 66 Cb -0.10 -3.56 0.00 0.00 0.03 0.00 0.00 46.19 42.56 1jjx s LEU 66 CO 0.36 -0.75 0.00 0.61 0.23 0.00 0.00 176.35 176.80 1jjx n GLY 67 N 3.71 1.52 3.73 -3.19 0.00 0.13 -5.00 105.19 106.09 1jjx n GLY 67 Ca 0.14 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.76 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 -0.21 4.47 0.22 1.61 2.12 -0.72 -4.84 118.70 121.35 1jjx s GLU 68 Ca 0.00 1.00 -0.30 0.00 0.36 0.00 0.00 54.97 56.03 1jjx s GLU 68 Cb 0.00 -3.41 -0.09 0.00 0.26 0.00 0.00 34.13 30.89 1jjx s GLU 68 CO 0.00 0.15 1.19 -2.00 -0.54 0.00 0.00 175.26 174.06 1jjx s GLU 69 N 0.47 4.51 -0.01 4.30 2.56 -1.26 -4.06 118.70 125.21 1jjx s GLU 69 Ca 0.39 1.90 -0.09 0.00 0.00 0.00 0.00 54.97 57.17 1jjx s GLU 69 Cb -0.19 -3.21 0.01 0.00 2.00 0.00 0.00 34.13 32.73 1jjx s GLU 69 CO 0.21 -0.04 0.18 -0.59 -0.56 0.00 0.00 175.26 174.46 1jjx s PHE 70 N -0.38 -0.03 0.05 5.30 -0.71 -0.12 -5.00 117.98 117.09 1jjx s PHE 70 Ca 0.51 0.01 -0.25 0.00 -1.04 0.00 0.00 56.93 56.16 1jjx s PHE 70 Cb -0.33 -0.01 -0.06 0.00 -1.21 0.00 0.00 43.02 41.41 1jjx s PHE 70 CO 0.39 -0.29 0.76 -0.51 -1.34 0.00 0.00 175.22 174.23 1jjx s ASP 71 N -1.24 7.22 -0.21 1.98 -0.00 -1.26 -0.54 116.67 122.62 1jjx s ASP 71 Ca -0.13 1.46 -0.02 0.00 -0.00 0.00 0.00 52.55 53.86 1jjx s ASP 71 Cb -0.07 -2.47 0.06 0.00 -0.00 0.00 0.00 42.92 40.45 1jjx s ASP 71 CO 0.02 0.03 0.02 -0.70 -0.00 0.00 0.00 175.17 174.53 1jjx s GLU 72 N -0.13 0.90 -0.53 8.23 2.12 -0.36 -4.96 118.70 123.97 1jjx s GLU 72 Ca 0.38 -0.61 -0.28 0.00 0.36 0.00 0.00 54.97 54.82 1jjx s GLU 72 Cb -0.21 -2.23 0.02 0.00 0.26 0.00 0.00 34.13 31.98 1jjx s GLU 72 CO 0.23 -0.65 1.28 0.99 -0.54 0.00 0.00 175.26 176.57 1jjx s THR 73 N 1.73 3.97 0.79 -1.70 2.01 -1.26 -1.51 115.64 119.66 1jjx s THR 73 Ca -0.02 0.90 -0.12 0.00 0.31 0.00 0.00 61.69 62.76 1jjx s THR 73 Cb -0.18 -4.55 0.07 0.00 0.01 0.00 0.00 72.50 67.85 1jjx s THR 73 CO -0.08 -1.15 1.16 0.42 -0.69 0.00 0.00 174.62 174.27 1jjx s THR 74 N 5.24 2.32 -1.11 -0.82 -4.23 -0.65 -4.93 115.64 111.47 1jjx s THR 74 Ca 0.49 0.10 0.00 0.00 -1.18 0.00 0.00 61.69 61.10 1jjx s THR 74 Cb -0.09 -3.10 0.00 0.00 1.34 0.00 0.00 72.50 70.65 1jjx s THR 74 CO 0.28 -0.14 0.91 0.00 -0.54 0.00 0.00 174.62 175.13 1jjx n ALA 75 N -3.26 1.03 -1.47 3.99 0.00 -1.26 -1.62 120.51 117.92 1jjx n ALA 75 Ca 0.08 0.00 0.02 0.00 0.00 0.00 0.00 53.44 53.54 1jjx n ALA 75 Cb 0.60 -0.96 0.20 0.00 0.00 0.00 0.00 19.45 19.29 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 -1.41 2.15 -3.11 0.00 2.03 -1.26 -4.59 116.55 110.36 1jjx n ASP 76 Ca 0.00 -3.75 -0.19 0.00 0.52 0.00 0.00 54.79 51.37 1jjx n ASP 76 Cb 0.02 -0.56 0.07 0.00 -0.72 0.00 0.00 41.12 39.92 1jjx n ASP 76 CO 0.00 0.00 0.00 0.47 -1.92 0.00 0.00 177.20 175.75 1jjx n ASP 77 N -1.12 -4.93 -4.25 1.67 9.92 -0.64 -4.81 116.55 112.39 1jjx n ASP 77 Ca 0.24 -0.47 -0.32 0.00 -0.53 0.00 0.00 54.79 53.71 1jjx n ASP 77 Cb 0.83 -4.36 -0.17 0.00 -0.64 0.00 0.00 41.12 36.78 1jjx n ASP 77 CO 0.00 0.00 0.00 0.00 0.13 0.00 0.00 177.20 177.33 1jjx s ARG 78 N -5.91 2.87 -0.34 -1.24 1.70 -1.26 -4.93 118.95 109.83 1jjx s ARG 78 Ca 0.39 -0.87 -0.19 0.00 -0.47 0.00 0.00 55.73 54.59 1jjx s ARG 78 Cb -0.17 -2.27 -0.00 0.00 -0.57 0.00 0.00 34.95 31.93 1jjx s ARG 78 CO 0.62 0.27 0.55 -0.80 -1.08 0.00 0.00 175.30 174.86 1jjx s ASN 79 N 0.13 6.36 -0.01 -2.89 0.01 -1.26 -1.63 114.94 115.65 1jjx s ASN 79 Ca -0.12 0.08 0.03 0.00 -0.71 0.00 0.00 52.86 52.13 1jjx s ASN 79 Cb -0.16 -2.29 -0.03 0.00 0.41 0.00 0.00 41.25 39.18 1jjx s ASN 79 CO 0.07 -0.50 -0.06 0.00 -1.51 0.00 0.00 177.10 175.09 1jjx s LYS 81 N -1.30 3.05 -0.16 0.00 -0.14 0.26 -1.23 119.74 120.22 1jjx s LYS 81 Ca 0.16 0.12 -0.14 0.00 -1.36 0.00 0.00 55.97 54.75 1jjx s LYS 81 Cb -0.11 -4.23 -0.05 0.00 -1.68 0.00 0.00 37.83 31.76 1jjx s LYS 81 CO 0.06 -2.28 0.29 -1.12 -0.76 0.00 0.00 175.35 171.54 1jjx s SER 82 N 5.10 6.43 -0.06 2.83 0.01 0.30 -1.41 113.70 126.89 1jjx s SER 82 Ca 0.47 0.50 -0.00 0.00 1.31 0.00 0.00 55.95 58.23 1jjx s SER 82 Cb -0.10 -2.18 0.03 0.00 0.21 0.00 0.00 66.02 63.98 1jjx s SER 82 CO 0.18 0.10 -0.02 0.54 0.41 0.00 0.00 173.24 174.45 1jjx s VAL 83 N 0.47 0.45 -0.31 3.43 0.11 -0.48 -0.95 120.40 123.14 1jjx s VAL 83 Ca 0.16 0.00 -0.04 0.00 -2.93 0.00 0.00 61.98 59.18 1jjx s VAL 83 Cb -0.13 -0.55 0.04 0.00 -1.53 0.00 0.00 36.38 34.21 1jjx s VAL 83 CO 0.04 0.24 0.03 -0.69 -3.33 0.00 0.00 175.10 171.39 1jjx s VAL 84 N 1.46 3.30 -0.16 2.04 1.01 -1.26 -1.10 120.40 125.69 1jjx s VAL 84 Ca -0.03 -1.21 -0.06 0.00 0.00 0.00 0.00 61.98 60.68 1jjx s VAL 84 Cb -0.13 -2.85 -0.04 0.00 0.00 0.00 0.00 36.38 33.36 1jjx s VAL 84 CO -0.03 -0.08 0.05 -0.94 0.00 0.00 0.00 175.10 174.09 1jjx s SER 85 N 1.33 5.52 -0.66 3.32 1.04 -0.61 -0.69 113.70 122.95 1jjx s SER 85 Ca -0.03 0.09 -0.22 0.00 0.48 0.00 0.00 55.95 56.27 1jjx s SER 85 Cb -0.19 -1.88 0.08 0.00 0.10 0.00 0.00 66.02 64.13 1jjx s SER 85 CO 0.00 0.22 0.94 -0.22 0.98 0.00 0.00 173.24 175.16 1jjx s LEU 86 N 0.08 4.52 -1.14 2.42 0.20 -1.26 -0.92 118.68 122.58 1jjx s LEU 86 Ca 0.04 -1.08 -0.09 0.00 0.69 0.00 0.00 54.13 53.70 1jjx s LEU 86 Cb -0.12 -2.41 0.26 0.00 -0.43 0.00 0.00 46.19 43.49 1jjx s LEU 86 CO 0.01 -1.40 1.32 0.47 -0.29 0.00 0.00 176.35 176.47 1jjx n ASP 87 N 7.52 5.65 -3.41 3.68 9.92 0.69 -4.75 116.55 135.84 1jjx n ASP 87 Ca -0.04 -3.12 -0.20 0.00 -0.53 0.00 0.00 54.79 50.90 1jjx n ASP 87 Cb 0.45 -1.40 0.06 0.00 -0.64 0.00 0.00 41.12 39.60 1jjx n ASP 87 CO 0.00 0.00 0.00 0.61 0.13 0.00 0.00 177.20 177.94 1jjx n GLY 88 N 2.63 -0.98 1.77 0.44 0.00 -1.26 -2.57 105.19 105.22 1jjx n GLY 88 Ca 0.28 0.47 0.00 0.00 0.00 0.00 0.00 46.02 46.77 1jjx n GLY 88 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 1jjx n ASP 89 N -3.07 0.00 -4.57 1.61 8.00 -1.26 -5.06 116.55 112.20 1jjx n ASP 89 Ca -0.12 0.00 -0.42 0.00 0.71 0.00 0.00 54.79 54.96 1jjx n ASP 89 Cb 0.62 0.00 -0.06 0.00 -0.02 0.00 0.00 41.12 41.66 1jjx n ASP 89 CO 0.00 0.00 0.00 -0.75 -0.39 0.00 0.00 177.20 176.06 1jjx s LYS 90 N 0.00 3.65 -0.15 -1.24 2.20 -1.06 -4.79 119.74 118.34 1jjx s LYS 90 Ca 0.00 0.07 -0.29 0.00 -0.36 0.00 0.00 55.97 55.39 1jjx s LYS 90 Cb 0.00 -3.83 -0.01 0.00 -1.51 0.00 0.00 37.83 32.49 1jjx s LYS 90 CO 0.00 -0.81 0.99 -0.51 -0.36 0.00 0.00 175.35 174.66 1jjx s LEU 91 N 2.84 4.19 -0.27 5.43 1.43 -0.20 -0.22 118.68 131.87 1jjx s LEU 91 Ca 0.26 1.43 0.01 0.00 -1.03 0.00 0.00 54.13 54.80 1jjx s LEU 91 Cb -0.14 -3.50 0.07 0.00 0.03 0.00 0.00 46.19 42.65 1jjx s LEU 91 CO 0.16 -0.51 -0.02 -0.69 0.23 0.00 0.00 176.35 175.52 1jjx s VAL 92 N 2.41 1.65 -0.58 -1.59 1.01 -0.10 -0.21 120.40 122.99 1jjx s VAL 92 Ca 0.45 -1.51 -0.19 0.00 0.00 0.00 0.00 61.98 60.73 1jjx s VAL 92 Cb -0.17 -2.00 0.09 0.00 0.00 0.00 0.00 36.38 34.30 1jjx s VAL 92 CO 0.13 -0.27 0.70 -2.28 0.00 0.00 0.00 175.10 173.38 1jjx s HIS 93 N 1.30 2.99 -0.40 5.22 5.04 -0.94 -1.57 115.29 126.93 1jjx s HIS 93 Ca -0.01 -0.84 -0.24 0.00 -1.54 0.00 0.00 55.06 52.44 1jjx s HIS 93 Cb -0.19 -3.92 0.02 0.00 0.04 0.00 0.00 32.58 28.53 1jjx s HIS 93 CO -0.09 -1.25 0.81 0.42 -2.34 0.00 0.00 174.74 172.29 1jjx s ILE 94 N 2.74 4.67 -0.27 0.89 1.01 -0.26 -1.51 121.20 128.47 1jjx s ILE 94 Ca 0.13 0.75 -0.11 0.00 0.00 0.00 0.00 60.65 61.42 1jjx s ILE 94 Cb -0.23 -4.28 -0.05 0.00 0.01 0.00 0.00 42.46 37.92 1jjx s ILE 94 CO 0.08 -0.57 0.18 -1.10 0.00 0.00 0.00 174.94 173.52 1jjx s GLN 95 N 3.26 3.97 -0.23 2.79 -0.21 -0.14 -1.37 119.66 127.73 1jjx s GLN 95 Ca 0.32 -0.31 -0.02 0.00 0.02 0.00 0.00 55.36 55.36 1jjx s GLN 95 Cb -0.12 -3.62 0.01 0.00 1.00 0.00 0.00 33.01 30.27 1jjx s GLN 95 CO 0.20 -0.12 -0.07 0.15 -2.12 0.00 0.00 175.29 173.32 1jjx s LYS 96 N 1.59 3.11 -0.07 2.91 1.02 -0.50 -2.35 119.74 125.46 1jjx s LYS 96 Ca 0.07 -0.79 -0.03 0.00 0.02 0.00 0.00 55.97 55.24 1jjx s LYS 96 Cb -0.15 -2.94 0.04 0.00 -0.52 0.00 0.00 37.83 34.26 1jjx s LYS 96 CO 0.09 -0.28 0.14 1.67 -0.92 0.00 0.00 175.35 176.05 1jjx s TRP 97 N 1.39 -0.14 -1.46 3.18 -2.14 -0.51 -0.57 118.94 118.69 1jjx s TRP 97 Ca 0.04 0.50 -0.10 0.00 2.66 0.00 0.00 56.10 59.20 1jjx s TRP 97 Cb -0.15 -0.20 0.05 0.00 -3.10 0.00 0.00 33.47 30.07 1jjx s TRP 97 CO -0.05 -0.21 0.80 -0.25 -2.66 0.00 0.00 176.95 174.58 1jjx n ASP 98 N 4.75 -5.18 0.00 -2.66 8.00 -1.26 -0.95 116.55 119.25 1jjx n ASP 98 Ca -0.16 -0.52 0.00 0.00 0.71 0.00 0.00 54.79 54.82 1jjx n ASP 98 Cb 0.51 -4.16 0.00 0.00 -0.02 0.00 0.00 41.12 37.44 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 -1.58 2.94 3.81 0.44 0.00 -1.26 -5.06 105.19 104.48 1jjx n GLY 99 Ca -0.02 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.63 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 -0.11 4.30 -0.09 1.61 1.02 -0.13 -5.10 119.74 121.26 1jjx s LYS 100 Ca 0.00 0.89 0.00 0.00 0.02 0.00 0.00 55.97 56.88 1jjx s LYS 100 Cb 0.00 -3.07 0.02 0.00 -0.52 0.00 0.00 37.83 34.26 1jjx s LYS 100 CO 0.00 0.51 -0.07 -2.00 -0.92 0.00 0.00 175.35 172.87 1jjx s GLU 101 N -1.54 1.32 -0.02 1.68 -6.30 -1.26 -1.42 118.70 111.15 1jjx s GLU 101 Ca 0.37 -0.21 0.07 0.00 -2.50 0.00 0.00 54.97 52.71 1jjx s GLU 101 Cb -0.19 -1.35 -0.02 0.00 0.00 0.00 0.00 34.13 32.58 1jjx s GLU 101 CO 0.22 -0.19 -0.24 -0.08 0.02 0.00 0.00 175.26 174.99 1jjx s THR 102 N 1.42 1.88 -0.09 -1.70 -1.32 -0.99 -4.53 115.64 110.31 1jjx s THR 102 Ca -0.01 -1.01 0.04 0.00 -1.21 0.00 0.00 61.69 59.49 1jjx s THR 102 Cb -0.13 -1.56 -0.01 0.00 -1.51 0.00 0.00 72.50 69.29 1jjx s THR 102 CO -0.04 0.53 -0.22 0.54 -2.21 0.00 0.00 174.62 173.22 1jjx s ASN 103 N -0.54 3.32 -0.46 8.08 2.20 -1.06 -0.97 114.94 125.52 1jjx s ASN 103 Ca 0.09 -0.47 -0.13 0.00 -0.94 0.00 0.00 52.86 51.40 1jjx s ASN 103 Cb -0.09 -1.20 0.08 0.00 -2.00 0.00 0.00 41.25 38.04 1jjx s ASN 103 CO -0.01 0.21 0.35 -0.36 -2.94 0.00 0.00 177.10 174.35 1jjx s PHE 104 N 0.08 3.28 -0.76 1.54 0.08 -0.57 -2.12 117.98 119.50 1jjx s PHE 104 Ca -0.10 -1.15 -0.22 0.00 0.12 0.00 0.00 56.93 55.59 1jjx s PHE 104 Cb -0.16 -3.12 0.08 0.00 -0.57 0.00 0.00 43.02 39.25 1jjx s PHE 104 CO 0.06 -0.82 1.05 0.08 -0.10 0.00 0.00 175.22 175.49 1jjx s VAL 105 N 1.57 4.38 -0.33 -0.44 1.01 0.13 -2.22 120.40 124.50 1jjx s VAL 105 Ca 0.04 -0.69 -0.19 0.00 0.00 0.00 0.00 61.98 61.13 1jjx s VAL 105 Cb -0.24 -4.75 -0.01 0.00 0.00 0.00 0.00 36.38 31.39 1jjx s VAL 105 CO 0.05 -1.52 0.57 -0.13 0.00 0.00 0.00 175.10 174.07 1jjx s ARG 106 N 3.82 3.77 -0.04 2.72 3.00 0.70 -0.80 118.95 132.12 1jjx s ARG 106 Ca 0.27 0.08 -0.02 0.00 0.00 0.00 0.00 55.73 56.06 1jjx s ARG 106 Cb -0.12 -3.77 0.03 0.00 0.00 0.00 0.00 34.95 31.10 1jjx s ARG 106 CO 0.04 -0.61 0.09 -1.83 0.00 0.00 0.00 175.30 172.99 1jjx s GLU 107 N 2.52 0.01 -0.20 3.54 4.04 -0.80 -1.04 118.70 126.78 1jjx s GLU 107 Ca 0.22 0.30 -0.28 0.00 0.04 0.00 0.00 54.97 55.25 1jjx s GLU 107 Cb -0.15 -0.25 0.00 0.00 0.02 0.00 0.00 34.13 33.75 1jjx s GLU 107 CO 0.13 -0.19 0.99 0.42 -1.84 0.00 0.00 175.26 174.77 1jjx s ILE 108 N 1.30 4.74 0.00 1.83 -1.09 -1.26 -1.47 121.20 125.25 1jjx s ILE 108 Ca -0.07 1.95 0.00 0.00 -2.23 0.00 0.00 60.65 60.30 1jjx s ILE 108 Cb -0.12 -4.28 0.00 0.00 -1.58 0.00 0.00 42.46 36.48 1jjx s ILE 108 CO -0.04 -0.11 0.00 1.17 -1.23 0.00 0.00 174.94 174.73 1jjx n LYS 109 N 5.87 0.00 -2.03 2.79 4.81 -0.34 -4.87 118.16 124.39 1jjx n LYS 109 Ca 0.10 0.00 -0.42 0.00 -0.87 0.00 0.00 58.31 57.12 1jjx n LYS 109 Cb 0.47 0.00 -0.00 0.00 0.02 0.00 0.00 35.03 35.52 1jjx n LYS 109 CO 0.00 0.00 0.00 -3.47 1.17 0.00 0.00 177.40 175.10 1jjx n ASP 110 N 0.00 5.84 0.00 3.14 2.03 -1.26 -4.59 116.55 121.70 1jjx n ASP 110 Ca 0.00 -3.00 0.00 0.00 0.52 0.00 0.00 54.79 52.31 1jjx n ASP 110 Cb 0.00 -1.50 0.00 0.00 -0.72 0.00 0.00 41.12 38.90 1jjx n ASP 110 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 1jjx n GLY 111 N 2.93 2.38 3.88 0.27 0.00 -1.26 -5.03 105.19 108.35 1jjx n GLY 111 Ca 0.51 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 46.20 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 3.74 -0.37 1.61 1.02 -1.26 -4.76 119.74 119.71 1jjx s LYS 112 Ca 0.00 0.13 -0.29 0.00 0.02 0.00 0.00 55.97 55.83 1jjx s LYS 112 Cb 0.00 -2.89 0.01 0.00 -0.52 0.00 0.00 37.83 34.43 1jjx s LYS 112 CO 0.00 0.49 1.24 1.41 -0.92 0.00 0.00 175.35 177.57 1jjx s MET 113 N -2.28 3.83 -0.54 1.68 -2.45 -0.30 -1.20 119.30 118.03 1jjx s MET 113 Ca 0.38 0.98 -0.23 0.00 -1.25 0.00 0.00 55.69 55.58 1jjx s MET 113 Cb -0.13 -3.89 0.05 0.00 1.25 0.00 0.00 34.83 32.11 1jjx s MET 113 CO 0.20 -1.23 0.85 0.08 1.05 0.00 0.00 175.02 175.97 1jjx s VAL 114 N 4.47 4.53 -0.48 10.11 1.01 -0.54 -1.17 120.40 138.32 1jjx s VAL 114 Ca 0.53 0.04 -0.14 0.00 0.00 0.00 0.00 61.98 62.41 1jjx s VAL 114 Cb -0.13 -4.47 0.09 0.00 0.00 0.00 0.00 36.38 31.87 1jjx s VAL 114 CO 0.26 -1.03 0.40 -0.32 0.00 0.00 0.00 175.10 174.40 1jjx s MET 115 N 3.57 2.90 -0.45 2.72 0.00 -0.51 -1.90 119.30 125.62 1jjx s MET 115 Ca 0.26 -1.49 -0.12 0.00 0.00 0.00 0.00 55.69 54.33 1jjx s MET 115 Cb -0.15 -4.11 0.08 0.00 0.00 0.00 0.00 34.83 30.65 1jjx s MET 115 CO 0.17 -1.11 0.34 0.99 0.00 0.00 0.00 175.02 175.41 1jjx s THR 116 N 1.58 4.73 -0.49 10.11 2.01 0.02 -0.26 115.64 133.34 1jjx s THR 116 Ca 0.04 -1.29 -0.19 0.00 0.31 0.00 0.00 61.69 60.57 1jjx s THR 116 Cb -0.26 -3.88 0.06 0.00 0.01 0.00 0.00 72.50 68.42 1jjx s THR 116 CO 0.05 -0.58 0.59 -0.76 -0.69 0.00 0.00 174.62 173.23 1jjx s LEU 117 N 1.53 5.00 -0.15 4.42 1.02 0.01 -0.69 118.68 129.82 1jjx s LEU 117 Ca 0.04 -0.91 -0.07 0.00 0.02 0.00 0.00 54.13 53.21 1jjx s LEU 117 Cb -0.24 -2.43 -0.04 0.00 0.02 0.00 0.00 46.19 43.50 1jjx s LEU 117 CO 0.04 -0.84 0.08 0.28 0.02 0.00 0.00 176.35 175.93 1jjx s THR 118 N 2.50 4.99 -0.79 5.49 -1.32 -0.90 -0.82 115.64 124.80 1jjx s THR 118 Ca 0.14 0.03 0.02 0.00 -1.21 0.00 0.00 61.69 60.67 1jjx s THR 118 Cb -0.19 -3.21 0.19 0.00 -1.51 0.00 0.00 72.50 67.78 1jjx s THR 118 CO 0.12 0.52 0.63 0.33 -2.21 0.00 0.00 174.62 174.01 1jjx n PHE 119 N 2.91 3.66 0.00 9.09 7.35 -0.48 -2.55 117.46 137.44 1jjx n PHE 119 Ca -0.18 -4.23 0.00 0.00 -0.76 0.00 0.00 57.45 52.28 1jjx n PHE 119 Cb 0.53 -0.83 0.00 0.00 0.35 0.00 0.00 39.48 39.53 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 2.04 1.07 0.08 7.13 0.00 -1.26 -2.75 105.19 111.51 1jjx n GLY 120 Ca 0.21 0.36 -0.09 0.00 0.00 0.00 0.00 46.02 46.50 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 0.04 -3.58 1.61 3.58 -2.00 -3.47 116.42 112.59 1jjx h ASP 121 Ca 0.00 -0.07 -0.64 0.00 0.42 0.00 0.00 57.03 56.75 1jjx h ASP 121 Cb 0.00 -0.01 -0.14 0.00 1.72 0.00 0.00 39.33 40.90 1jjx h ASP 121 CO 0.00 1.06 0.20 -0.69 -2.88 0.00 0.00 179.24 176.93 1jjx s VAL 122 N -2.62 4.81 -0.27 2.25 1.01 -1.11 -5.03 120.40 119.44 1jjx s VAL 122 Ca -0.05 0.44 -0.01 0.00 0.00 0.00 0.00 61.98 62.36 1jjx s VAL 122 Cb 0.08 -4.18 0.04 0.00 0.00 0.00 0.00 36.38 32.32 1jjx s VAL 122 CO 0.82 -0.49 -0.04 -0.69 0.00 0.00 0.00 175.10 174.70 1jjx s VAL 123 N 2.89 2.89 -0.38 2.92 1.01 -1.26 -1.38 120.40 127.09 1jjx s VAL 123 Ca 0.26 -1.18 -0.13 0.00 0.00 0.00 0.00 61.98 60.92 1jjx s VAL 123 Cb -0.14 -2.54 0.01 0.00 0.00 0.00 0.00 36.38 33.71 1jjx s VAL 123 CO 0.18 0.08 0.26 0.00 0.00 0.00 0.00 175.10 175.62 1jjx s ALA 124 N 1.29 3.45 -0.44 5.51 0.00 -0.00 -4.35 121.76 127.21 1jjx s ALA 124 Ca -0.02 -1.61 -0.19 0.00 0.00 0.00 0.00 51.96 50.14 1jjx s ALA 124 Cb -0.18 -2.75 0.03 0.00 0.00 0.00 0.00 23.12 20.22 1jjx s ALA 124 CO -0.03 -1.28 0.55 0.08 0.00 0.00 0.00 175.76 175.08 1jjx s VAL 125 N 1.67 4.95 -0.27 0.00 1.01 -1.26 -0.81 120.40 125.68 1jjx s VAL 125 Ca 0.05 -0.20 -0.13 0.00 0.00 0.00 0.00 61.98 61.70 1jjx s VAL 125 Cb -0.18 -4.15 -0.04 0.00 0.00 0.00 0.00 36.38 32.00 1jjx s VAL 125 CO 0.09 -0.56 0.26 -0.13 0.00 0.00 0.00 175.10 174.77 1jjx s ARG 126 N 2.49 3.99 -0.48 2.72 0.52 0.64 -0.81 118.95 128.02 1jjx s ARG 126 Ca 0.17 -0.16 -0.16 0.00 -0.52 0.00 0.00 55.73 55.06 1jjx s ARG 126 Cb -0.16 -3.65 0.07 0.00 0.52 0.00 0.00 34.95 31.73 1jjx s ARG 126 CO 0.15 -0.20 0.42 -1.01 0.02 0.00 0.00 175.30 174.68 1jjx s HIS 127 N 1.84 3.23 -0.19 -0.53 3.76 -0.04 -1.42 115.29 121.94 1jjx s HIS 127 Ca 0.10 -0.91 -0.04 0.00 -0.15 0.00 0.00 55.06 54.06 1jjx s HIS 127 Cb -0.16 -3.23 -0.02 0.00 1.11 0.00 0.00 32.58 30.29 1jjx s HIS 127 CO 0.10 -0.82 -0.03 0.71 -0.85 0.00 0.00 174.74 173.85 1jjx s TYR 128 N 1.72 3.00 0.23 1.40 2.02 -0.32 -0.65 117.35 124.75 1jjx s TYR 128 Ca 0.05 -0.52 -0.00 0.00 -0.37 0.00 0.00 57.07 56.22 1jjx s TYR 128 Cb -0.24 -2.04 -0.04 0.00 -0.40 0.00 0.00 41.96 39.24 1jjx s TYR 128 CO 0.07 -0.24 0.42 -1.21 -1.57 0.00 0.00 175.55 173.01 1jjx s GLU 129 N 0.88 3.51 0.11 -0.62 2.02 -0.64 -1.15 118.70 122.80 1jjx s GLU 129 Ca -0.00 -0.37 -0.31 0.00 0.02 0.00 0.00 54.97 54.31 1jjx s GLU 129 Cb -0.14 -2.81 -0.07 0.00 0.10 0.00 0.00 34.13 31.20 1jjx s GLU 129 CO 0.02 0.36 1.25 0.15 0.02 0.00 0.00 175.26 177.06 1jjx s LYS 130 N -3.53 4.42 0.00 1.61 1.02 -1.26 -0.93 119.74 121.06 1jjx s LYS 130 Ca 0.38 1.88 0.28 0.00 0.02 0.00 0.00 55.97 58.53 1jjx s LYS 130 Cb -0.11 -3.29 0.99 0.00 -0.52 0.00 0.00 37.83 34.90 1jjx s LYS 130 CO 0.30 -0.26 1.71 0.00 -0.92 0.00 0.00 175.35 176.17