#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 0.17 -0.27 1.45 4.81 -2.03 -2.06 114.58 116.65 1jjx h GLU 2 Ca 0.00 -0.06 0.08 0.00 -0.13 0.00 0.00 59.36 59.25 1jjx h GLU 2 Cb 0.00 -0.01 -0.01 0.00 0.63 0.00 0.00 28.75 29.36 1jjx h GLU 2 CO 0.00 0.45 0.25 0.00 -0.73 0.00 0.00 179.01 178.98 1jjx h ALA 3 N 0.71 2.03 0.00 2.92 0.00 -2.05 -2.90 119.26 119.97 1jjx h ALA 3 Ca 0.02 -0.01 -0.09 0.00 0.00 0.00 0.00 54.91 54.83 1jjx h ALA 3 Cb 0.38 0.02 -0.01 0.00 0.00 0.00 0.00 17.79 18.18 1jjx h ALA 3 CO 0.01 -0.38 -0.68 0.74 0.00 0.00 0.00 179.25 178.93 1jjx h PHE 4 N 0.00 0.00 -2.22 0.00 -1.00 -1.87 -3.45 116.94 108.40 1jjx h PHE 4 Ca 0.13 0.00 -0.53 0.00 2.81 0.00 0.00 57.97 60.37 1jjx h PHE 4 Cb 0.62 0.00 -0.07 0.00 3.61 0.00 0.00 35.95 40.11 1jjx h PHE 4 CO 0.00 0.38 1.13 0.00 -1.61 0.00 0.00 178.31 178.21 1jjx s ALA 6 N 6.34 -1.74 -0.63 0.00 0.00 -0.83 -4.97 121.76 119.93 1jjx s ALA 6 Ca 0.41 0.29 -0.24 0.00 0.00 0.00 0.00 51.96 52.42 1jjx s ALA 6 Cb -0.08 0.58 0.05 0.00 0.00 0.00 0.00 23.12 23.67 1jjx s ALA 6 CO 0.15 -1.00 1.03 0.99 0.00 0.00 0.00 175.76 176.92 1jjx s THR 7 N -3.17 4.22 -0.41 0.00 2.01 -1.26 -1.45 115.64 115.57 1jjx s THR 7 Ca 0.12 0.11 -0.14 0.00 0.31 0.00 0.00 61.69 62.09 1jjx s THR 7 Cb -0.01 -4.67 0.04 0.00 0.01 0.00 0.00 72.50 67.87 1jjx s THR 7 CO 0.00 -1.39 0.29 0.26 -0.69 0.00 0.00 174.62 173.10 1jjx s TRP 8 N 4.38 3.25 -0.16 4.92 0.52 -0.74 -0.39 118.94 130.72 1jjx s TRP 8 Ca 0.29 -0.82 -0.16 0.00 0.02 0.00 0.00 56.10 55.43 1jjx s TRP 8 Cb -0.13 -2.70 -0.04 0.00 -1.15 0.00 0.00 33.47 29.45 1jjx s TRP 8 CO 0.16 -0.67 0.39 0.15 0.02 0.00 0.00 176.95 177.00 1jjx s LYS 9 N 1.62 4.26 -0.20 4.98 1.02 -0.30 -0.47 119.74 130.65 1jjx s LYS 9 Ca 0.04 0.25 -0.29 0.00 0.02 0.00 0.00 55.97 55.98 1jjx s LYS 9 Cb -0.20 -3.47 -0.02 0.00 -0.52 0.00 0.00 37.83 33.62 1jjx s LYS 9 CO 0.08 0.11 1.41 -1.17 -0.92 0.00 0.00 175.35 174.86 1jjx s LEU 10 N 0.82 4.05 -0.18 3.17 0.20 -1.24 -1.51 118.68 123.99 1jjx s LEU 10 Ca 0.20 1.61 -0.19 0.00 0.69 0.00 0.00 54.13 56.44 1jjx s LEU 10 Cb -0.14 -3.54 -0.22 0.00 -0.43 0.00 0.00 46.19 41.87 1jjx s LEU 10 CO 0.07 -0.99 0.32 0.71 -0.29 0.00 0.00 176.35 176.17 1jjx h THR 11 N 5.80 0.95 -2.62 3.68 1.35 -1.08 -3.46 112.91 117.53 1jjx h THR 11 Ca -0.30 -2.24 -0.30 0.00 -0.55 0.00 0.00 66.41 63.02 1jjx h THR 11 Cb 1.12 2.41 -0.35 0.00 -1.73 0.00 0.00 68.15 69.60 1jjx h THR 11 CO 0.99 0.46 -0.62 0.21 -0.25 0.00 0.00 175.52 176.32 1jjx s ASN 12 N -6.86 1.20 -0.66 5.36 2.47 -1.16 -5.01 114.94 110.28 1jjx s ASN 12 Ca -0.26 -0.07 -0.14 0.00 0.42 0.00 0.00 52.86 52.81 1jjx s ASN 12 Cb 0.05 0.41 0.17 0.00 -1.45 0.00 0.00 41.25 40.43 1jjx s ASN 12 CO 0.65 -0.31 0.60 -0.94 -3.72 0.00 0.00 177.10 173.38 1jjx s SER 13 N 2.33 6.35 -0.32 -4.21 1.04 -1.26 -1.22 113.70 116.40 1jjx s SER 13 Ca 0.06 -2.24 -0.20 0.00 0.48 0.00 0.00 55.95 54.05 1jjx s SER 13 Cb -0.15 -2.17 -0.01 0.00 0.10 0.00 0.00 66.02 63.79 1jjx s SER 13 CO -0.11 -0.70 0.61 -1.10 0.98 0.00 0.00 173.24 172.92 1jjx s GLN 14 N 0.88 3.81 -1.09 4.02 -0.21 -0.27 -3.96 119.66 122.82 1jjx s GLN 14 Ca 0.10 0.17 -0.07 0.00 0.02 0.00 0.00 55.36 55.58 1jjx s GLN 14 Cb -0.21 -3.76 0.01 0.00 1.00 0.00 0.00 33.01 30.05 1jjx s GLN 14 CO -0.03 -0.62 0.93 -1.71 -2.12 0.00 0.00 175.29 171.75 1jjx n ASN 15 N 5.90 -5.52 0.04 5.90 5.15 -1.26 -1.16 115.26 124.30 1jjx n ASN 15 Ca -0.02 -0.42 -0.19 0.00 -0.60 0.00 0.00 54.58 53.35 1jjx n ASN 15 Cb 0.49 -4.13 -0.14 0.00 -0.53 0.00 0.00 39.78 35.47 1jjx n ASN 15 CO 0.00 0.00 0.00 0.15 1.40 0.00 0.00 177.26 178.81 1jjx h PHE 16 N -2.14 0.55 -0.24 1.20 3.57 -1.87 -3.24 116.94 114.78 1jjx h PHE 16 Ca -0.45 -0.37 0.06 0.00 3.53 0.00 0.00 57.97 60.73 1jjx h PHE 16 Cb 1.30 -0.03 -0.06 0.00 2.79 0.00 0.00 35.95 39.95 1jjx h PHE 16 CO 0.40 1.26 -0.13 0.22 -2.23 0.00 0.00 178.31 177.83 1jjx h ASP 17 N -0.31 -0.43 -0.50 0.41 1.82 -1.95 -1.23 116.42 114.24 1jjx h ASP 17 Ca -0.12 0.10 -0.10 0.00 -0.39 0.00 0.00 57.03 56.52 1jjx h ASP 17 Cb 1.54 0.23 -0.02 0.00 0.68 0.00 0.00 39.33 41.76 1jjx h ASP 17 CO 0.14 -0.16 -0.06 -0.08 -1.61 0.00 0.00 179.24 177.46 1jjx h GLU 18 N -0.11 0.96 -0.29 0.28 4.57 -2.00 -0.50 114.58 117.51 1jjx h GLU 18 Ca 0.13 -0.32 0.07 0.00 -1.18 0.00 0.00 59.36 58.05 1jjx h GLU 18 Cb 0.30 -0.08 -0.08 0.00 -0.16 0.00 0.00 28.75 28.73 1jjx h GLU 18 CO -0.31 0.99 -0.29 -0.92 -1.18 0.00 0.00 179.01 177.31 1jjx h TYR 19 N 0.87 -0.78 -0.80 0.92 3.20 -1.57 -0.59 116.97 118.22 1jjx h TYR 19 Ca 0.15 0.05 0.04 0.00 3.14 0.00 0.00 58.73 62.10 1jjx h TYR 19 Cb 0.60 0.39 -0.05 0.00 1.54 0.00 0.00 36.73 39.21 1jjx h TYR 19 CO 0.04 -0.36 0.50 0.52 -1.64 0.00 0.00 178.16 177.22 1jjx h MET 20 N -0.27 0.94 0.10 1.82 2.86 -1.03 0.05 114.93 119.41 1jjx h MET 20 Ca 0.15 -0.06 -0.00 0.00 -2.06 0.00 0.00 59.70 57.73 1jjx h MET 20 Cb 0.51 -0.21 -0.00 0.00 0.06 0.00 0.00 31.60 31.95 1jjx h MET 20 CO -0.44 0.63 -0.08 -0.22 1.06 0.00 0.00 176.91 177.85 1jjx h LYS 21 N 0.97 -0.18 -0.64 1.72 3.11 -1.08 -1.82 116.57 118.66 1jjx h LYS 21 Ca 0.32 0.01 -0.05 0.00 -2.81 0.00 0.00 60.65 58.13 1jjx h LYS 21 Cb 0.04 0.04 -0.03 0.00 -1.00 0.00 0.00 32.23 31.28 1jjx h LYS 21 CO -0.12 -0.12 0.21 0.00 -2.81 0.00 0.00 179.45 176.61 1jjx h ALA 22 N 0.71 1.17 -0.23 5.00 0.00 -0.90 -2.69 119.26 122.32 1jjx h ALA 22 Ca -0.00 -0.19 -0.02 0.00 0.00 0.00 0.00 54.91 54.69 1jjx h ALA 22 Cb 0.16 -0.26 -0.01 0.00 0.00 0.00 0.00 17.79 17.69 1jjx h ALA 22 CO -0.00 0.58 0.05 1.25 0.00 0.00 0.00 179.25 181.13 1jjx h LEU 23 N 0.94 0.29 -0.33 0.00 6.46 -1.08 -3.49 115.31 118.10 1jjx h LEU 23 Ca 0.21 -0.03 0.00 0.00 -0.12 0.00 0.00 57.88 57.94 1jjx h LEU 23 Cb 0.25 -0.07 0.00 0.00 -0.73 0.00 0.00 40.66 40.11 1jjx h LEU 23 CO -0.01 0.31 0.00 0.61 -0.62 0.00 0.00 178.44 178.73 1jjx n GLY 24 N -1.22 0.49 3.92 3.75 0.00 -1.00 -5.10 105.19 106.04 1jjx n GLY 24 Ca 0.00 -0.08 -0.27 0.00 0.00 0.00 0.00 46.02 45.68 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 -1.33 5.06 0.75 1.61 -7.23 -0.72 -5.05 120.40 113.49 1jjx s VAL 25 Ca 0.00 -0.15 -0.13 0.00 -1.81 0.00 0.00 61.98 59.89 1jjx s VAL 25 Cb 0.00 -3.78 0.05 0.00 0.56 0.00 0.00 36.38 33.20 1jjx s VAL 25 CO 0.00 -0.41 1.14 -0.83 -0.31 0.00 0.00 175.10 174.68 1jjx s GLY 26 N -3.50 2.01 0.21 2.32 0.00 -1.26 -4.84 107.32 102.25 1jjx s GLY 26 Ca 0.42 0.57 -0.09 0.00 0.00 0.00 0.00 44.72 45.62 1jjx s GLY 26 CO 0.33 0.94 1.81 -2.75 0.00 0.00 0.00 173.10 173.43 1jjx h PHE 27 N -0.65 1.08 -0.87 1.90 3.57 -1.99 -1.90 116.94 118.08 1jjx h PHE 27 Ca -0.46 -0.04 0.10 0.00 3.53 0.00 0.00 57.97 61.10 1jjx h PHE 27 Cb 1.26 -0.34 -0.08 0.00 2.79 0.00 0.00 35.95 39.58 1jjx h PHE 27 CO 0.53 0.78 0.51 0.00 -2.23 0.00 0.00 178.31 177.90 1jjx h ALA 28 N 1.20 1.27 -0.33 2.41 0.00 -1.99 -0.08 119.26 121.75 1jjx h ALA 28 Ca 0.27 0.03 -0.00 0.00 0.00 0.00 0.00 54.91 55.21 1jjx h ALA 28 Cb 0.09 -0.15 -0.02 0.00 0.00 0.00 0.00 17.79 17.71 1jjx h ALA 28 CO -0.04 0.13 0.20 1.15 0.00 0.00 0.00 179.25 180.69 1jjx h THR 29 N 0.84 1.11 -0.37 0.00 2.02 -1.75 -0.97 112.91 113.78 1jjx h THR 29 Ca 0.43 -0.24 0.07 0.00 0.77 0.00 0.00 66.41 67.43 1jjx h THR 29 Cb 0.40 0.68 -0.06 0.00 -1.74 0.00 0.00 68.15 67.43 1jjx h THR 29 CO -0.26 0.11 0.02 0.03 0.37 0.00 0.00 175.52 175.79 1jjx h ARG 30 N 0.42 0.12 -0.77 6.66 3.08 -1.15 -1.39 114.38 121.35 1jjx h ARG 30 Ca 0.12 -0.01 0.00 0.00 0.07 0.00 0.00 59.98 60.16 1jjx h ARG 30 Cb -0.00 -0.03 -0.04 0.00 0.08 0.00 0.00 29.97 29.98 1jjx h ARG 30 CO -0.02 0.08 0.49 1.96 -1.07 0.00 0.00 179.97 181.40 1jjx h GLN 31 N 0.12 1.03 0.30 0.04 1.08 -0.90 0.55 115.11 117.33 1jjx h GLN 31 Ca 0.18 -0.08 -0.00 0.00 -1.45 0.00 0.00 58.65 57.30 1jjx h GLN 31 Cb 0.25 -0.22 -0.03 0.00 -0.05 0.00 0.00 27.48 27.42 1jjx h GLN 31 CO -0.29 0.71 -0.51 0.28 -0.95 0.00 0.00 178.83 178.08 1jjx h VAL 32 N 1.05 0.00 -0.24 -0.54 2.07 -1.16 -2.48 116.25 114.95 1jjx h VAL 32 Ca 0.28 0.00 0.03 0.00 0.82 0.00 0.00 66.70 67.83 1jjx h VAL 32 Cb -0.08 0.00 -0.01 0.00 -1.52 0.00 0.00 31.29 29.68 1jjx h VAL 32 CO -0.06 0.00 0.16 1.23 0.02 0.00 0.00 177.57 178.93 1jjx h GLY 33 N -0.85 0.22 0.83 2.17 0.00 -1.07 -2.16 103.07 102.20 1jjx h GLY 33 Ca -0.03 -0.08 -0.05 0.00 0.00 0.00 0.00 47.33 47.17 1jjx h GLY 33 CO -0.18 0.07 -0.06 3.43 0.00 0.00 0.00 176.54 179.80 1jjx h ASN 34 N 0.20 0.45 0.77 0.19 2.35 -0.92 -3.38 115.58 115.25 1jjx h ASN 34 Ca 0.10 -0.37 -0.24 0.00 -0.55 0.00 0.00 56.30 55.25 1jjx h ASN 34 Cb 0.16 -0.12 -0.01 0.00 0.05 0.00 0.00 38.32 38.39 1jjx h ASN 34 CO -0.02 0.72 -1.08 -0.37 -1.65 0.00 0.00 177.43 175.02 1jjx h VAL 35 N 0.18 1.59 -3.43 2.81 -1.51 -1.25 -3.49 116.25 111.15 1jjx h VAL 35 Ca 0.06 -3.14 -0.66 0.00 -1.23 0.00 0.00 66.70 61.73 1jjx h VAL 35 Cb 0.52 2.83 -0.14 0.00 -2.13 0.00 0.00 31.29 32.37 1jjx h VAL 35 CO 0.02 0.91 -0.67 0.28 -1.23 0.00 0.00 177.57 176.88 1jjx s THR 36 N -2.77 3.93 -0.32 7.19 -1.32 -0.83 -5.11 115.64 116.41 1jjx s THR 36 Ca -0.02 -0.81 -0.19 0.00 -1.21 0.00 0.00 61.69 59.46 1jjx s THR 36 Cb 0.09 -2.79 -0.01 0.00 -1.51 0.00 0.00 72.50 68.28 1jjx s THR 36 CO 0.85 0.28 0.58 -1.59 -2.21 0.00 0.00 174.62 172.53 1jjx s LYS 37 N -1.80 3.83 -0.01 7.08 -2.85 -1.26 -4.84 119.74 119.89 1jjx s LYS 37 Ca 0.21 0.15 -0.30 0.00 -1.00 0.00 0.00 55.97 55.03 1jjx s LYS 37 Cb -0.11 -3.75 -0.03 0.00 -2.06 0.00 0.00 37.83 31.88 1jjx s LYS 37 CO 0.12 -0.57 1.07 -1.25 0.10 0.00 0.00 175.35 174.82 1jjx s PRO 38 N 2.51 4.47 -0.33 1.78 0.04 -1.26 -4.70 135.00 137.51 1jjx s PRO 38 Ca 0.23 1.54 -0.24 0.00 0.04 0.00 0.00 61.00 62.56 1jjx s PRO 38 Cb -0.15 -3.46 0.01 0.00 0.04 0.00 0.00 34.50 30.94 1jjx s PRO 38 CO 0.12 -0.20 0.84 0.99 0.04 0.00 0.00 177.00 178.79 1jjx s THR 39 N 1.37 4.71 -0.67 1.26 2.01 0.38 -3.62 115.64 121.09 1jjx s THR 39 Ca 0.54 1.17 -0.12 0.00 0.31 0.00 0.00 61.69 63.58 1jjx s THR 39 Cb -0.23 -4.22 0.17 0.00 0.01 0.00 0.00 72.50 68.23 1jjx s THR 39 CO 0.26 -0.37 0.59 -0.69 -0.69 0.00 0.00 174.62 173.72 1jjx s VAL 40 N 3.15 5.02 -0.59 3.82 1.01 0.38 -1.22 120.40 131.97 1jjx s VAL 40 Ca 0.34 -2.18 -0.22 0.00 0.00 0.00 0.00 61.98 59.92 1jjx s VAL 40 Cb -0.13 -4.18 0.06 0.00 0.00 0.00 0.00 36.38 32.13 1jjx s VAL 40 CO 0.15 -0.93 0.87 -0.63 0.00 0.00 0.00 175.10 174.56 1jjx s ILE 41 N 0.69 4.50 -0.13 2.22 1.09 -0.06 -1.80 121.20 127.70 1jjx s ILE 41 Ca 0.12 -0.29 -0.19 0.00 -1.10 0.00 0.00 60.65 59.20 1jjx s ILE 41 Cb -0.19 -4.55 -0.04 0.00 -1.06 0.00 0.00 42.46 36.62 1jjx s ILE 41 CO -0.04 -1.21 0.52 -0.63 -0.10 0.00 0.00 174.94 173.48 1jjx s ILE 42 N 3.61 5.15 0.05 2.92 1.01 -0.53 -1.06 121.20 132.34 1jjx s ILE 42 Ca 0.22 1.01 -0.04 0.00 0.00 0.00 0.00 60.65 61.84 1jjx s ILE 42 Cb -0.17 -3.85 -0.02 0.00 0.01 0.00 0.00 42.46 38.43 1jjx s ILE 42 CO 0.12 0.28 0.06 -0.94 0.00 0.00 0.00 174.94 174.45 1jjx s SER 43 N 0.79 0.29 -0.29 3.58 1.04 -0.58 -1.97 113.70 116.56 1jjx s SER 43 Ca 0.27 -0.74 -0.02 0.00 0.48 0.00 0.00 55.95 55.95 1jjx s SER 43 Cb -0.15 0.23 0.04 0.00 0.10 0.00 0.00 66.02 66.24 1jjx s SER 43 CO 0.11 -0.57 -0.02 -1.10 0.98 0.00 0.00 173.24 172.64 1jjx s GLN 44 N -3.28 2.52 -0.12 4.02 -0.21 -1.26 -0.16 119.66 121.17 1jjx s GLN 44 Ca 0.01 -1.20 -0.08 0.00 0.02 0.00 0.00 55.36 54.10 1jjx s GLN 44 Cb 0.03 -3.13 -0.07 0.00 1.00 0.00 0.00 33.01 30.84 1jjx s GLN 44 CO -0.08 -0.57 0.14 0.93 -2.12 0.00 0.00 175.29 173.59 1jjx h GLU 45 N 8.00 0.00 -1.59 2.91 5.08 -1.84 -3.46 114.58 123.68 1jjx h GLU 45 Ca -0.24 0.00 -0.28 0.00 -1.00 0.00 0.00 59.36 57.85 1jjx h GLU 45 Cb 1.07 0.00 -0.26 0.00 0.50 0.00 0.00 28.75 30.06 1jjx h GLU 45 CO 0.54 0.25 -0.62 0.20 -1.00 0.00 0.00 179.01 178.38 1jjx s GLY 46 N -3.86 -0.42 0.00 -3.84 0.00 -1.26 -4.96 107.32 92.98 1jjx s GLY 46 Ca -0.08 -0.73 0.00 0.00 0.00 0.00 0.00 44.72 43.91 1jjx s GLY 46 CO 0.20 3.06 0.00 1.34 0.00 0.00 0.00 173.10 177.71 1jjx n ASP 47 N 3.95 0.00 -4.83 1.64 2.03 -1.26 -4.96 116.55 113.12 1jjx n ASP 47 Ca 0.14 0.00 -0.33 0.00 0.52 0.00 0.00 54.79 55.13 1jjx n ASP 47 Cb 0.50 0.00 -0.04 0.00 -0.72 0.00 0.00 41.12 40.86 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 0.00 3.94 -0.16 -0.67 -2.85 -1.26 -4.98 119.74 113.75 1jjx s LYS 48 Ca 0.00 1.06 -0.21 0.00 -1.00 0.00 0.00 55.97 55.83 1jjx s LYS 48 Cb 0.00 -2.13 -0.03 0.00 -2.06 0.00 0.00 37.83 33.61 1jjx s LYS 48 CO 0.00 -0.28 0.60 0.08 0.10 0.00 0.00 175.35 175.85 1jjx s VAL 49 N -2.43 5.07 -0.32 1.79 1.01 0.10 -2.34 120.40 123.28 1jjx s VAL 49 Ca 0.61 1.16 -0.04 0.00 0.00 0.00 0.00 61.98 63.71 1jjx s VAL 49 Cb -0.11 -3.93 0.05 0.00 0.00 0.00 0.00 36.38 32.39 1jjx s VAL 49 CO 0.26 0.19 0.05 -0.69 0.00 0.00 0.00 175.10 174.91 1jjx s VAL 50 N 1.42 3.37 -0.20 2.92 1.01 0.78 -0.94 120.40 128.76 1jjx s VAL 50 Ca 0.29 -1.28 -0.10 0.00 0.00 0.00 0.00 61.98 60.89 1jjx s VAL 50 Cb -0.16 -2.93 -0.05 0.00 0.00 0.00 0.00 36.38 33.24 1jjx s VAL 50 CO 0.12 -0.15 0.14 -0.63 0.00 0.00 0.00 175.10 174.57 1jjx s ILE 51 N 1.32 5.41 -0.38 2.22 1.01 -0.67 -1.53 121.20 128.58 1jjx s ILE 51 Ca -0.03 0.20 -0.08 0.00 0.00 0.00 0.00 60.65 60.74 1jjx s ILE 51 Cb -0.20 -3.48 0.05 0.00 0.01 0.00 0.00 42.46 38.85 1jjx s ILE 51 CO 0.01 0.44 0.18 -0.13 0.00 0.00 0.00 174.94 175.44 1jjx s ARG 52 N 0.35 2.62 -0.56 2.79 0.52 -0.23 -0.96 118.95 123.48 1jjx s ARG 52 Ca 0.08 -1.29 -0.21 0.00 -0.52 0.00 0.00 55.73 53.80 1jjx s ARG 52 Cb -0.11 -3.63 0.07 0.00 0.52 0.00 0.00 34.95 31.80 1jjx s ARG 52 CO -0.02 -0.79 0.77 0.99 0.02 0.00 0.00 175.30 176.27 1jjx s THR 53 N 1.43 4.67 -0.14 0.02 2.01 0.09 -0.88 115.64 122.83 1jjx s THR 53 Ca 0.01 -0.41 0.00 0.00 0.31 0.00 0.00 61.69 61.60 1jjx s THR 53 Cb -0.21 -4.45 0.02 0.00 0.01 0.00 0.00 72.50 67.87 1jjx s THR 53 CO 0.03 -1.05 -0.13 -0.76 -0.69 0.00 0.00 174.62 172.03 1jjx s LEU 54 N 3.16 1.56 0.44 4.42 1.43 -0.35 -1.66 118.68 127.69 1jjx s LEU 54 Ca 0.19 -0.44 0.03 0.00 -1.03 0.00 0.00 54.13 52.87 1jjx s LEU 54 Cb -0.18 -1.10 -0.02 0.00 0.03 0.00 0.00 46.19 44.92 1jjx s LEU 54 CO 0.12 -0.07 0.10 -0.55 0.23 0.00 0.00 176.35 176.17 1jjx s SER 55 N 1.54 3.19 0.00 2.29 0.15 -0.83 -0.47 113.70 119.58 1jjx s SER 55 Ca 0.05 -1.68 -0.05 0.00 0.70 0.00 0.00 55.95 54.97 1jjx s SER 55 Cb -0.13 0.53 -0.21 0.00 -1.71 0.00 0.00 66.02 64.51 1jjx s SER 55 CO -0.10 -0.92 3.10 0.35 1.20 0.00 0.00 173.24 176.86 1jjx n THR 56 N -1.02 2.57 0.14 6.45 -2.24 -1.26 -3.81 114.28 115.11 1jjx n THR 56 Ca -0.10 -1.22 0.00 0.00 -2.27 0.00 0.00 64.05 60.46 1jjx n THR 56 Cb 0.65 -1.88 0.00 0.00 -2.10 0.00 0.00 70.33 67.01 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 2.41 -3.74 -4.38 4.78 3.72 -1.26 -5.14 117.46 113.85 1jjx n PHE 57 Ca 0.33 0.99 -0.21 0.00 -0.05 0.00 0.00 57.45 58.51 1jjx n PHE 57 Cb 0.77 2.64 -0.16 0.00 -0.94 0.00 0.00 39.48 41.79 1jjx n PHE 57 CO 0.00 0.00 0.00 0.15 -0.05 0.00 0.00 176.76 176.86 1jjx s LYS 58 N -2.00 1.14 -0.33 -1.08 -0.14 -1.25 -5.13 119.74 110.96 1jjx s LYS 58 Ca 0.00 -0.27 -0.01 0.00 -1.36 0.00 0.00 55.97 54.33 1jjx s LYS 58 Cb 0.00 -1.03 0.11 0.00 -1.68 0.00 0.00 37.83 35.23 1jjx s LYS 58 CO 0.00 0.03 0.13 -0.80 -0.76 0.00 0.00 175.35 173.95 1jjx s ASN 59 N 0.56 3.78 -0.08 2.83 -0.87 -1.26 -1.97 114.94 117.94 1jjx s ASN 59 Ca -0.09 -1.74 0.02 0.00 -1.57 0.00 0.00 52.86 49.47 1jjx s ASN 59 Cb -0.13 -0.74 0.01 0.00 -0.02 0.00 0.00 41.25 40.38 1jjx s ASN 59 CO 0.01 -0.39 -0.13 0.28 -2.57 0.00 0.00 177.10 174.30 1jjx s THR 60 N 1.50 1.22 -0.03 1.60 -1.32 -0.66 -5.03 115.64 112.92 1jjx s THR 60 Ca 0.11 -0.51 0.07 0.00 -1.21 0.00 0.00 61.69 60.16 1jjx s THR 60 Cb -0.18 -1.12 -0.02 0.00 -1.51 0.00 0.00 72.50 69.67 1jjx s THR 60 CO -0.22 0.38 -0.25 -1.83 -2.21 0.00 0.00 174.62 170.48 1jjx s GLU 61 N 0.76 2.23 -0.12 7.08 -1.05 -1.26 -0.73 118.70 125.62 1jjx s GLU 61 Ca -0.12 -0.91 -0.02 0.00 -0.15 0.00 0.00 54.97 53.76 1jjx s GLU 61 Cb -0.16 -2.08 0.04 0.00 -0.44 0.00 0.00 34.13 31.49 1jjx s GLU 61 CO 0.03 0.52 0.01 0.96 0.95 0.00 0.00 175.26 177.73 1jjx s ILE 62 N -0.50 0.42 -0.26 1.83 -4.36 -0.13 -4.99 121.20 113.20 1jjx s ILE 62 Ca 0.07 -0.12 -0.10 0.00 -0.26 0.00 0.00 60.65 60.24 1jjx s ILE 62 Cb -0.11 -0.71 -0.05 0.00 1.25 0.00 0.00 42.46 42.85 1jjx s ILE 62 CO 0.00 0.09 0.17 -0.94 0.24 0.00 0.00 174.94 174.50 1jjx s SER 63 N 1.94 5.96 -0.11 4.36 1.04 -1.26 -1.68 113.70 123.96 1jjx s SER 63 Ca 0.03 0.02 -0.10 0.00 0.48 0.00 0.00 55.95 56.38 1jjx s SER 63 Cb -0.14 -2.09 0.03 0.00 0.10 0.00 0.00 66.02 63.92 1jjx s SER 63 CO -0.06 -0.00 0.28 0.72 0.98 0.00 0.00 173.24 175.16 1jjx s PHE 64 N 1.48 -0.32 -2.03 5.02 -0.12 -0.12 -4.97 117.98 116.92 1jjx s PHE 64 Ca 0.07 0.77 0.11 0.00 -0.05 0.00 0.00 56.93 57.83 1jjx s PHE 64 Cb -0.15 0.11 0.59 0.00 -0.63 0.00 0.00 43.02 42.94 1jjx s PHE 64 CO 0.08 -0.16 1.39 1.04 -0.05 0.00 0.00 175.22 177.52 1jjx n GLN 65 N 3.03 1.13 -1.83 1.99 6.02 -1.26 -0.72 117.38 125.74 1jjx n GLN 65 Ca -0.14 -0.20 -0.01 0.00 -0.01 0.00 0.00 57.00 56.64 1jjx n GLN 65 Cb 0.58 -1.19 -0.01 0.00 1.02 0.00 0.00 30.24 30.64 1jjx n GLN 65 CO 0.00 0.00 0.00 1.28 -1.01 0.00 0.00 177.06 177.33 1jjx n LEU 66 N -0.48 -4.18 0.00 1.08 4.77 -1.26 -4.76 117.00 112.17 1jjx n LEU 66 Ca 0.09 1.29 0.00 0.00 -0.03 0.00 0.00 56.01 57.36 1jjx n LEU 66 Cb 0.08 -2.12 0.00 0.00 -2.33 0.00 0.00 43.42 39.05 1jjx n LEU 66 CO 0.07 -1.69 0.00 0.61 -1.33 0.00 0.00 177.39 175.05 1jjx n GLY 67 N 0.88 0.86 3.67 -0.72 0.00 0.07 -5.00 105.19 104.94 1jjx n GLY 67 Ca -0.09 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.50 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 -0.23 4.31 -0.39 1.61 2.12 -1.26 -4.88 118.70 119.98 1jjx s GLU 68 Ca 0.00 1.21 -0.24 0.00 0.36 0.00 0.00 54.97 56.30 1jjx s GLU 68 Cb 0.00 -3.59 0.01 0.00 0.26 0.00 0.00 34.13 30.81 1jjx s GLU 68 CO 0.00 -0.43 0.83 -2.00 -0.54 0.00 0.00 175.26 173.13 1jjx s GLU 69 N 2.47 3.71 0.06 4.30 2.12 -1.26 -4.16 118.70 125.94 1jjx s GLU 69 Ca 0.42 0.31 0.07 0.00 0.36 0.00 0.00 54.97 56.14 1jjx s GLU 69 Cb -0.16 -3.84 -0.03 0.00 0.26 0.00 0.00 34.13 30.36 1jjx s GLU 69 CO 0.12 -0.95 -0.20 -0.59 -0.54 0.00 0.00 175.26 173.10 1jjx s PHE 70 N 3.29 1.75 0.24 5.30 -0.71 -0.41 -4.86 117.98 122.58 1jjx s PHE 70 Ca 0.33 -0.38 -0.30 0.00 -1.04 0.00 0.00 56.93 55.54 1jjx s PHE 70 Cb -0.12 -1.02 -0.09 0.00 -1.21 0.00 0.00 43.02 40.58 1jjx s PHE 70 CO 0.19 0.12 0.94 -0.51 -1.34 0.00 0.00 175.22 174.62 1jjx s ASP 71 N -1.37 7.65 -0.10 1.98 1.01 -1.26 -0.39 116.67 124.19 1jjx s ASP 71 Ca 0.07 1.95 -0.05 0.00 0.71 0.00 0.00 52.55 55.22 1jjx s ASP 71 Cb -0.09 -2.61 0.04 0.00 1.01 0.00 0.00 42.92 41.27 1jjx s ASP 71 CO 0.02 0.15 0.24 -0.70 0.21 0.00 0.00 175.17 175.10 1jjx s GLU 72 N -1.16 0.21 -0.01 8.23 2.12 -1.06 -4.95 118.70 122.07 1jjx s GLU 72 Ca 0.41 0.51 -0.30 0.00 0.36 0.00 0.00 54.97 55.95 1jjx s GLU 72 Cb -0.26 -0.10 -0.05 0.00 0.26 0.00 0.00 34.13 33.98 1jjx s GLU 72 CO 0.32 -0.15 1.37 0.99 -0.54 0.00 0.00 175.26 177.25 1jjx s THR 73 N 1.17 3.81 0.58 -1.70 2.01 -1.26 -1.46 115.64 118.79 1jjx s THR 73 Ca -0.09 1.17 0.05 0.00 0.31 0.00 0.00 61.69 63.14 1jjx s THR 73 Cb -0.10 -3.75 0.07 0.00 0.01 0.00 0.00 72.50 68.73 1jjx s THR 73 CO -0.08 -0.01 0.79 0.42 -0.69 0.00 0.00 174.62 175.06 1jjx s THR 74 N 2.44 2.42 0.30 -0.82 -4.23 -0.85 -4.91 115.64 110.00 1jjx s THR 74 Ca 0.63 -0.83 0.30 0.00 -1.18 0.00 0.00 61.69 60.60 1jjx s THR 74 Cb -0.30 -2.59 0.30 0.00 1.34 0.00 0.00 72.50 71.25 1jjx s THR 74 CO 0.25 0.00 1.91 0.00 -0.54 0.00 0.00 174.62 176.24 1jjx h ALA 75 N 0.07 1.09 -0.00 3.99 0.00 -1.97 -0.41 119.26 122.04 1jjx h ALA 75 Ca -0.36 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.55 1jjx h ALA 75 Cb 1.28 0.00 0.00 0.00 0.00 0.00 0.00 17.79 19.07 1jjx h ALA 75 CO 0.44 -0.09 -0.04 -3.47 0.00 0.00 0.00 179.25 176.08 1jjx n ASP 76 N -2.64 0.15 -2.70 0.00 4.64 -1.26 -4.68 116.55 110.06 1jjx n ASP 76 Ca -0.02 -0.26 -0.04 0.00 -1.38 0.00 0.00 54.79 53.09 1jjx n ASP 76 Cb 0.16 -0.21 0.02 0.00 -1.04 0.00 0.00 41.12 40.04 1jjx n ASP 76 CO 0.00 0.00 0.00 -0.67 -0.82 0.00 0.00 177.20 175.71 1jjx n ASP 77 N -1.20 -5.94 -3.69 1.67 -0.08 -0.16 -4.80 116.55 102.34 1jjx n ASP 77 Ca 0.14 -0.23 -0.13 0.00 -1.51 0.00 0.00 54.79 53.06 1jjx n ASP 77 Cb 0.26 -4.09 -0.09 0.00 2.34 0.00 0.00 41.12 39.54 1jjx n ASP 77 CO 0.00 0.00 0.00 0.00 0.12 0.00 0.00 177.20 177.32 1jjx s ARG 78 N -3.39 0.59 -0.35 -0.67 1.70 -1.26 -4.93 118.95 110.64 1jjx s ARG 78 Ca 0.13 0.76 -0.29 0.00 -0.47 0.00 0.00 55.73 55.86 1jjx s ARG 78 Cb -0.02 0.26 0.02 0.00 -0.57 0.00 0.00 34.95 34.64 1jjx s ARG 78 CO 0.55 -0.09 1.12 0.54 -1.08 0.00 0.00 175.30 176.34 1jjx s ASN 79 N 0.46 6.84 -0.26 -2.89 2.20 -1.26 -2.01 114.94 118.03 1jjx s ASN 79 Ca -0.01 0.94 -0.11 0.00 -0.94 0.00 0.00 52.86 52.74 1jjx s ASN 79 Cb -0.04 -2.54 -0.05 0.00 -2.00 0.00 0.00 41.25 36.61 1jjx s ASN 79 CO -0.02 -0.98 0.19 0.00 -2.94 0.00 0.00 177.10 173.35 1jjx s LYS 81 N 1.38 2.81 -0.25 0.00 3.01 0.22 -2.58 119.74 124.33 1jjx s LYS 81 Ca 0.08 0.08 -0.06 0.00 -1.01 0.00 0.00 55.97 55.07 1jjx s LYS 81 Cb -0.15 -4.58 -0.01 0.00 -1.01 0.00 0.00 37.83 32.09 1jjx s LYS 81 CO 0.07 -2.70 0.03 -1.12 0.51 0.00 0.00 175.35 172.14 1jjx s SER 82 N 6.90 4.81 -0.17 2.83 0.01 0.48 -1.62 113.70 126.95 1jjx s SER 82 Ca 0.59 -0.45 0.01 0.00 1.31 0.00 0.00 55.95 57.41 1jjx s SER 82 Cb -0.09 -1.84 0.02 0.00 0.21 0.00 0.00 66.02 64.32 1jjx s SER 82 CO 0.12 -0.08 -0.18 0.54 0.41 0.00 0.00 173.24 174.05 1jjx s VAL 83 N 1.52 1.87 -0.26 3.43 0.11 -0.72 -1.29 120.40 125.06 1jjx s VAL 83 Ca 0.05 -0.83 -0.07 0.00 -2.93 0.00 0.00 61.98 58.20 1jjx s VAL 83 Cb -0.15 -1.71 -0.01 0.00 -1.53 0.00 0.00 36.38 32.97 1jjx s VAL 83 CO 0.01 0.50 0.07 -0.69 -3.33 0.00 0.00 175.10 171.65 1jjx s VAL 84 N 1.37 4.13 -0.17 2.04 1.01 -1.26 -1.26 120.40 126.26 1jjx s VAL 84 Ca 0.05 -0.37 -0.03 0.00 0.00 0.00 0.00 61.98 61.63 1jjx s VAL 84 Cb -0.13 -2.99 -0.02 0.00 0.00 0.00 0.00 36.38 33.24 1jjx s VAL 84 CO -0.12 0.26 -0.07 -0.44 0.00 0.00 0.00 175.10 174.72 1jjx s SER 85 N 1.57 4.33 -0.71 3.32 0.01 -0.52 -0.75 113.70 120.94 1jjx s SER 85 Ca 0.05 -0.30 -0.25 0.00 1.31 0.00 0.00 55.95 56.76 1jjx s SER 85 Cb -0.16 -1.71 0.05 0.00 0.21 0.00 0.00 66.02 64.42 1jjx s SER 85 CO 0.03 0.09 1.14 -0.22 0.41 0.00 0.00 173.24 174.69 1jjx s LEU 86 N 0.80 3.74 -1.20 2.44 0.20 -1.26 -0.74 118.68 122.66 1jjx s LEU 86 Ca -0.03 -0.73 -0.12 0.00 0.69 0.00 0.00 54.13 53.94 1jjx s LEU 86 Cb -0.15 -2.50 0.19 0.00 -0.43 0.00 0.00 46.19 43.31 1jjx s LEU 86 CO 0.01 -1.65 1.45 0.47 -0.29 0.00 0.00 176.35 176.35 1jjx n ASP 87 N 8.59 5.29 0.00 3.68 9.92 0.40 -4.81 116.55 139.62 1jjx n ASP 87 Ca 0.01 -3.02 0.00 0.00 -0.53 0.00 0.00 54.79 51.25 1jjx n ASP 87 Cb 0.47 -1.52 0.00 0.00 -0.64 0.00 0.00 41.12 39.43 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 3.62 2.30 2.19 0.44 0.00 -1.26 -3.50 105.19 108.99 1jjx n GLY 88 Ca 0.35 0.05 -0.18 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 4.70 0.84 -3.22 1.61 2.03 -1.26 -5.10 116.55 116.15 1jjx n ASP 89 Ca 0.00 -3.01 -0.01 0.00 0.52 0.00 0.00 54.79 52.29 1jjx n ASP 89 Cb 0.00 -0.62 -0.03 0.00 -0.72 0.00 0.00 41.12 39.75 1jjx n ASP 89 CO 0.00 0.00 0.00 -0.75 -1.92 0.00 0.00 177.20 174.53 1jjx s LYS 90 N -2.41 0.49 -0.65 -0.67 2.20 -1.23 -4.62 119.74 112.86 1jjx s LYS 90 Ca 0.40 0.70 -0.23 0.00 -0.36 0.00 0.00 55.97 56.48 1jjx s LYS 90 Cb 0.35 0.14 0.06 0.00 -1.51 0.00 0.00 37.83 36.87 1jjx s LYS 90 CO -0.08 -0.75 0.99 -0.51 -0.36 0.00 0.00 175.35 174.64 1jjx s LEU 91 N 2.74 4.20 -0.48 5.43 1.43 0.25 -0.45 118.68 131.80 1jjx s LEU 91 Ca 0.16 -0.82 -0.13 0.00 -1.03 0.00 0.00 54.13 52.30 1jjx s LEU 91 Cb -0.14 -2.50 0.10 0.00 0.03 0.00 0.00 46.19 43.68 1jjx s LEU 91 CO -0.22 -1.45 0.39 -0.69 0.23 0.00 0.00 176.35 174.61 1jjx s VAL 92 N 4.22 4.86 -0.53 -1.59 1.01 0.08 -1.01 120.40 127.45 1jjx s VAL 92 Ca 0.25 -1.37 -0.23 0.00 0.00 0.00 0.00 61.98 60.63 1jjx s VAL 92 Cb -0.15 -4.02 0.04 0.00 0.00 0.00 0.00 36.38 32.25 1jjx s VAL 92 CO 0.12 -0.68 0.86 -2.28 0.00 0.00 0.00 175.10 173.12 1jjx s HIS 93 N 1.54 2.87 -0.48 5.22 2.46 -0.70 -1.43 115.29 124.77 1jjx s HIS 93 Ca 0.04 -0.09 -0.20 0.00 0.47 0.00 0.00 55.06 55.27 1jjx s HIS 93 Cb -0.26 -3.92 0.04 0.00 -0.13 0.00 0.00 32.58 28.31 1jjx s HIS 93 CO 0.03 -1.24 0.65 0.42 -2.47 0.00 0.00 174.74 172.13 1jjx s ILE 94 N 3.61 4.82 -0.18 0.89 1.01 -0.39 -0.96 121.20 130.00 1jjx s ILE 94 Ca 0.27 -0.21 -0.19 0.00 0.00 0.00 0.00 60.65 60.52 1jjx s ILE 94 Cb -0.14 -4.28 -0.03 0.00 0.01 0.00 0.00 42.46 38.02 1jjx s ILE 94 CO 0.18 -0.75 0.55 -1.10 0.00 0.00 0.00 174.94 173.82 1jjx s GLN 95 N 2.80 4.23 -0.13 2.79 -0.21 0.10 -1.75 119.66 127.50 1jjx s GLN 95 Ca 0.19 0.49 0.03 0.00 0.02 0.00 0.00 55.36 56.08 1jjx s GLN 95 Cb -0.17 -3.54 0.01 0.00 1.00 0.00 0.00 33.01 30.31 1jjx s GLN 95 CO 0.15 -0.11 -0.21 0.15 -2.12 0.00 0.00 175.29 173.15 1jjx s LYS 96 N 1.49 2.91 -0.20 2.91 1.02 -0.64 -1.87 119.74 125.36 1jjx s LYS 96 Ca 0.26 -0.82 -0.08 0.00 0.02 0.00 0.00 55.97 55.35 1jjx s LYS 96 Cb -0.16 -2.32 0.08 0.00 -0.52 0.00 0.00 37.83 34.92 1jjx s LYS 96 CO 0.10 0.02 0.44 1.67 -0.92 0.00 0.00 175.35 176.67 1jjx s TRP 97 N 0.72 -0.78 -1.37 3.18 -2.14 -0.58 -0.61 118.94 117.37 1jjx s TRP 97 Ca -0.10 1.52 -0.05 0.00 2.66 0.00 0.00 56.10 60.13 1jjx s TRP 97 Cb -0.16 0.33 0.03 0.00 -3.10 0.00 0.00 33.47 30.57 1jjx s TRP 97 CO 0.01 -0.45 0.35 -0.25 -2.66 0.00 0.00 176.95 173.95 1jjx n ASP 98 N 4.98 -4.74 0.00 -2.66 8.00 -1.26 -1.02 116.55 119.84 1jjx n ASP 98 Ca -0.14 -0.17 0.00 0.00 0.71 0.00 0.00 54.79 55.19 1jjx n ASP 98 Cb 0.52 -3.91 0.00 0.00 -0.02 0.00 0.00 41.12 37.71 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 -1.17 2.78 3.77 0.44 0.00 -1.26 -5.06 105.19 104.69 1jjx n GLY 99 Ca -0.10 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.54 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 4.41 -0.03 1.61 1.02 -0.19 -5.08 119.74 121.40 1jjx s LYS 100 Ca 0.00 1.57 0.02 0.00 0.02 0.00 0.00 55.97 57.58 1jjx s LYS 100 Cb 0.00 -2.82 0.01 0.00 -0.52 0.00 0.00 37.83 34.50 1jjx s LYS 100 CO 0.00 0.07 -0.08 -2.00 -0.92 0.00 0.00 175.35 172.41 1jjx s GLU 101 N -2.03 0.98 -0.04 1.68 -6.30 -1.26 -1.53 118.70 110.20 1jjx s GLU 101 Ca 0.52 -0.27 0.02 0.00 -2.50 0.00 0.00 54.97 52.73 1jjx s GLU 101 Cb -0.25 -0.91 0.02 0.00 0.00 0.00 0.00 34.13 32.99 1jjx s GLU 101 CO 0.31 0.07 -0.07 -0.08 0.02 0.00 0.00 175.26 175.51 1jjx s THR 102 N 0.37 0.69 -0.16 -1.70 -1.32 -0.78 -4.10 115.64 108.64 1jjx s THR 102 Ca -0.06 -0.23 -0.04 0.00 -1.21 0.00 0.00 61.69 60.15 1jjx s THR 102 Cb -0.10 -0.67 -0.03 0.00 -1.51 0.00 0.00 72.50 70.18 1jjx s THR 102 CO 0.01 0.25 -0.01 0.54 -2.21 0.00 0.00 174.62 173.20 1jjx s ASN 103 N 0.73 5.01 -0.42 8.08 2.20 -1.08 -0.72 114.94 128.74 1jjx s ASN 103 Ca -0.11 -0.06 -0.09 0.00 -0.94 0.00 0.00 52.86 51.66 1jjx s ASN 103 Cb -0.14 -1.80 0.09 0.00 -2.00 0.00 0.00 41.25 37.40 1jjx s ASN 103 CO 0.01 0.19 0.26 -0.36 -2.94 0.00 0.00 177.10 174.26 1jjx s PHE 104 N 0.27 3.37 -0.79 1.54 0.08 -0.14 -2.21 117.98 120.11 1jjx s PHE 104 Ca -0.01 -1.66 -0.19 0.00 0.12 0.00 0.00 56.93 55.19 1jjx s PHE 104 Cb -0.14 -3.05 0.13 0.00 -0.57 0.00 0.00 43.02 39.39 1jjx s PHE 104 CO 0.02 -0.88 0.94 0.08 -0.10 0.00 0.00 175.22 175.28 1jjx s VAL 105 N 1.39 4.82 -0.35 -0.44 1.01 0.08 -1.72 120.40 125.19 1jjx s VAL 105 Ca 0.04 -1.37 -0.28 0.00 0.00 0.00 0.00 61.98 60.37 1jjx s VAL 105 Cb -0.23 -4.64 0.02 0.00 0.00 0.00 0.00 36.38 31.52 1jjx s VAL 105 CO 0.01 -1.33 1.01 -0.13 0.00 0.00 0.00 175.10 174.66 1jjx s ARG 106 N 2.52 3.95 0.03 2.72 0.52 -0.18 -1.42 118.95 127.10 1jjx s ARG 106 Ca 0.23 0.82 0.06 0.00 -0.52 0.00 0.00 55.73 56.33 1jjx s ARG 106 Cb -0.12 -3.77 -0.02 0.00 0.52 0.00 0.00 34.95 31.55 1jjx s ARG 106 CO -0.02 -0.94 -0.17 -1.83 0.02 0.00 0.00 175.30 172.35 1jjx s GLU 107 N 3.62 1.19 -0.33 3.54 -1.05 -0.61 -0.58 118.70 124.48 1jjx s GLU 107 Ca 0.42 -0.81 -0.26 0.00 -0.15 0.00 0.00 54.97 54.17 1jjx s GLU 107 Cb -0.12 -1.24 0.01 0.00 -0.44 0.00 0.00 34.13 32.34 1jjx s GLU 107 CO 0.18 0.32 0.92 0.42 0.95 0.00 0.00 175.26 178.04 1jjx s ILE 108 N -0.75 4.64 -0.70 1.83 -1.09 -1.26 -0.89 121.20 122.98 1jjx s ILE 108 Ca 0.05 1.37 0.00 0.00 -2.23 0.00 0.00 60.65 59.84 1jjx s ILE 108 Cb -0.08 -4.29 0.17 0.00 -1.58 0.00 0.00 42.46 36.69 1jjx s ILE 108 CO 0.01 -0.40 0.52 -0.75 -1.23 0.00 0.00 174.94 173.09 1jjx s LYS 109 N 3.32 2.65 -1.08 2.79 2.47 0.25 -4.87 119.74 125.28 1jjx s LYS 109 Ca 0.38 -2.93 -0.18 0.00 -1.56 0.00 0.00 55.97 51.68 1jjx s LYS 109 Cb -0.13 -3.67 -0.01 0.00 -1.46 0.00 0.00 37.83 32.57 1jjx s LYS 109 CO 0.15 -1.21 0.77 -3.47 0.16 0.00 0.00 175.35 171.75 1jjx n ASP 110 N 2.78 -5.48 0.00 1.43 2.03 -1.26 -3.12 116.55 112.93 1jjx n ASP 110 Ca 0.14 -0.95 0.00 0.00 0.52 0.00 0.00 54.79 54.50 1jjx n ASP 110 Cb 0.36 -3.35 0.00 0.00 -0.72 0.00 0.00 41.12 37.41 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 -1.69 2.84 3.86 0.27 0.00 -1.26 -5.07 105.19 104.14 1jjx n GLY 111 Ca -0.10 -0.74 -0.32 0.00 0.00 0.00 0.00 46.02 44.86 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 3.93 -0.31 1.61 1.02 -1.18 -4.54 119.74 120.26 1jjx s LYS 112 Ca 0.00 0.61 -0.24 0.00 0.02 0.00 0.00 55.97 56.36 1jjx s LYS 112 Cb 0.00 -2.41 0.00 0.00 -0.52 0.00 0.00 37.83 34.90 1jjx s LYS 112 CO 0.00 0.09 0.83 1.41 -0.92 0.00 0.00 175.35 176.76 1jjx s MET 113 N -3.27 3.97 -0.48 1.68 -2.45 -0.60 -0.58 119.30 117.56 1jjx s MET 113 Ca 0.53 0.64 -0.19 0.00 -1.25 0.00 0.00 55.69 55.43 1jjx s MET 113 Cb -0.10 -3.73 0.05 0.00 1.25 0.00 0.00 34.83 32.29 1jjx s MET 113 CO 0.22 -0.72 0.61 0.08 1.05 0.00 0.00 175.02 176.26 1jjx s VAL 114 N 3.06 4.89 -0.38 10.11 1.01 -0.07 -1.15 120.40 137.87 1jjx s VAL 114 Ca 0.34 -0.37 -0.13 0.00 0.00 0.00 0.00 61.98 61.82 1jjx s VAL 114 Cb -0.14 -4.25 0.01 0.00 0.00 0.00 0.00 36.38 32.00 1jjx s VAL 114 CO 0.13 -0.73 0.24 -0.32 0.00 0.00 0.00 175.10 174.43 1jjx s MET 115 N 2.61 3.04 -0.45 2.72 0.00 -0.36 -1.58 119.30 125.29 1jjx s MET 115 Ca 0.16 -0.95 -0.15 0.00 0.00 0.00 0.00 55.69 54.75 1jjx s MET 115 Cb -0.18 -3.82 0.06 0.00 0.00 0.00 0.00 34.83 30.89 1jjx s MET 115 CO 0.13 -0.65 0.35 0.99 0.00 0.00 0.00 175.02 175.84 1jjx s THR 116 N 1.63 5.13 -0.46 10.11 2.01 -0.50 -0.70 115.64 132.87 1jjx s THR 116 Ca 0.04 -0.96 -0.14 0.00 0.31 0.00 0.00 61.69 60.93 1jjx s THR 116 Cb -0.19 -4.00 0.07 0.00 0.01 0.00 0.00 72.50 68.39 1jjx s THR 116 CO 0.08 -0.48 0.36 -0.76 -0.69 0.00 0.00 174.62 173.14 1jjx s LEU 117 N 1.63 5.48 -0.10 4.42 1.02 0.30 -0.74 118.68 130.70 1jjx s LEU 117 Ca 0.04 -1.29 -0.03 0.00 0.02 0.00 0.00 54.13 52.87 1jjx s LEU 117 Cb -0.22 -2.15 -0.03 0.00 0.02 0.00 0.00 46.19 43.80 1jjx s LEU 117 CO 0.07 -0.60 0.02 0.28 0.02 0.00 0.00 176.35 176.14 1jjx s THR 118 N 1.61 4.45 -1.10 5.49 -1.32 -0.94 -0.83 115.64 123.02 1jjx s THR 118 Ca 0.04 -0.19 -0.08 0.00 -1.21 0.00 0.00 61.69 60.25 1jjx s THR 118 Cb -0.23 -2.89 0.28 0.00 -1.51 0.00 0.00 72.50 68.14 1jjx s THR 118 CO 0.06 0.60 1.10 0.33 -2.21 0.00 0.00 174.62 174.50 1jjx n PHE 119 N 2.24 5.08 0.00 9.09 7.35 -0.63 -2.62 117.46 137.96 1jjx n PHE 119 Ca -0.19 -3.89 0.00 0.00 -0.76 0.00 0.00 57.45 52.61 1jjx n PHE 119 Cb 0.54 -1.63 0.00 0.00 0.35 0.00 0.00 39.48 38.73 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 2.58 1.24 2.62 7.13 0.00 -1.26 -3.33 105.19 114.16 1jjx n GLY 120 Ca 0.24 0.29 -0.22 0.00 0.00 0.00 0.00 46.02 46.33 1jjx n GLY 120 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 1jjx n ASP 121 N 5.90 3.14 -3.70 1.61 2.03 -1.26 -5.01 116.55 119.26 1jjx n ASP 121 Ca 0.00 -3.39 -0.27 0.00 0.52 0.00 0.00 54.79 51.65 1jjx n ASP 121 Cb 0.00 -0.56 -0.17 0.00 -0.72 0.00 0.00 41.12 39.68 1jjx n ASP 121 CO 0.00 0.00 0.00 -0.69 -1.92 0.00 0.00 177.20 174.59 1jjx s VAL 122 N -3.92 0.35 -0.15 5.18 1.01 -1.21 -5.15 120.40 116.51 1jjx s VAL 122 Ca 0.44 -0.42 0.01 0.00 0.00 0.00 0.00 61.98 62.01 1jjx s VAL 122 Cb 0.34 -0.88 0.00 0.00 0.00 0.00 0.00 36.38 35.84 1jjx s VAL 122 CO -0.11 -0.21 -0.18 -0.69 0.00 0.00 0.00 175.10 173.91 1jjx s VAL 123 N 1.94 2.45 -0.20 2.92 1.01 -1.26 -1.60 120.40 125.66 1jjx s VAL 123 Ca 0.00 -0.84 -0.06 0.00 0.00 0.00 0.00 61.98 61.08 1jjx s VAL 123 Cb -0.17 -2.02 -0.03 0.00 0.00 0.00 0.00 36.38 34.17 1jjx s VAL 123 CO -0.08 0.53 0.02 0.00 0.00 0.00 0.00 175.10 175.57 1jjx s ALA 124 N 0.83 3.11 -0.39 5.51 0.00 -0.01 -4.69 121.76 126.12 1jjx s ALA 124 Ca -0.06 -0.97 -0.07 0.00 0.00 0.00 0.00 51.96 50.87 1jjx s ALA 124 Cb -0.15 -1.84 0.07 0.00 0.00 0.00 0.00 23.12 21.20 1jjx s ALA 124 CO -0.01 -0.14 0.20 0.08 0.00 0.00 0.00 175.76 175.89 1jjx s VAL 125 N 0.97 3.85 -0.33 0.00 1.01 -0.31 -0.53 120.40 125.05 1jjx s VAL 125 Ca 0.02 -1.47 -0.11 0.00 0.00 0.00 0.00 61.98 60.43 1jjx s VAL 125 Cb -0.14 -3.36 0.00 0.00 0.00 0.00 0.00 36.38 32.88 1jjx s VAL 125 CO 0.02 -0.44 0.18 -0.13 0.00 0.00 0.00 175.10 174.73 1jjx s ARG 126 N 1.35 3.23 -0.32 2.72 0.52 0.13 -1.12 118.95 125.46 1jjx s ARG 126 Ca 0.02 -0.80 -0.15 0.00 -0.52 0.00 0.00 55.73 54.28 1jjx s ARG 126 Cb -0.22 -3.66 -0.02 0.00 0.52 0.00 0.00 34.95 31.57 1jjx s ARG 126 CO 0.01 -0.50 0.37 -1.01 0.02 0.00 0.00 175.30 174.19 1jjx s HIS 127 N 1.62 3.21 -0.08 -0.53 3.76 -0.36 -1.22 115.29 121.70 1jjx s HIS 127 Ca 0.04 0.10 0.00 0.00 -0.15 0.00 0.00 55.06 55.06 1jjx s HIS 127 Cb -0.18 -2.66 -0.03 0.00 1.11 0.00 0.00 32.58 30.82 1jjx s HIS 127 CO 0.07 -0.38 -0.07 0.71 -0.85 0.00 0.00 174.74 174.22 1jjx s TYR 128 N 2.06 2.94 0.13 1.40 1.51 -0.30 -0.39 117.35 124.70 1jjx s TYR 128 Ca 0.13 -0.03 0.01 0.00 -1.01 0.00 0.00 57.07 56.17 1jjx s TYR 128 Cb -0.16 -1.74 -0.04 0.00 -0.11 0.00 0.00 41.96 39.91 1jjx s TYR 128 CO 0.11 0.28 0.28 -1.21 -1.11 0.00 0.00 175.55 173.91 1jjx s GLU 129 N -0.66 3.47 0.06 -0.62 0.41 -0.57 -1.55 118.70 119.23 1jjx s GLU 129 Ca 0.10 -0.47 -0.31 0.00 -0.41 0.00 0.00 54.97 53.89 1jjx s GLU 129 Cb -0.11 -2.96 -0.06 0.00 -1.78 0.00 0.00 34.13 29.21 1jjx s GLU 129 CO 0.02 0.53 1.28 0.15 -0.49 0.00 0.00 175.26 176.74 1jjx s LYS 130 N -2.95 4.38 0.00 1.61 1.02 -1.26 -1.15 119.74 121.38 1jjx s LYS 130 Ca 0.36 1.87 0.22 0.00 0.02 0.00 0.00 55.97 58.44 1jjx s LYS 130 Cb -0.12 -3.37 0.18 0.00 -0.52 0.00 0.00 37.83 34.00 1jjx s LYS 130 CO 0.28 -0.36 1.20 0.00 -0.92 0.00 0.00 175.35 175.55