#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 1.09 -0.38 1.45 5.08 -2.03 -2.82 114.58 116.98 1jjx h GLU 2 Ca 0.00 -0.27 0.10 0.00 -1.00 0.00 0.00 59.36 58.19 1jjx h GLU 2 Cb 0.00 -0.14 -0.02 0.00 0.50 0.00 0.00 28.75 29.09 1jjx h GLU 2 CO 0.00 0.98 0.27 0.00 -1.00 0.00 0.00 179.01 179.26 1jjx h ALA 3 N 1.07 2.32 0.00 3.43 0.00 -2.04 -2.30 119.26 121.74 1jjx h ALA 3 Ca 0.21 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 55.11 1jjx h ALA 3 Cb 0.38 0.02 0.00 0.00 0.00 0.00 0.00 17.79 18.20 1jjx h ALA 3 CO 0.00 -0.43 0.00 0.74 0.00 0.00 0.00 179.25 179.57 1jjx h PHE 4 N 0.02 0.00 -2.52 0.00 0.04 -1.92 -3.45 116.94 109.10 1jjx h PHE 4 Ca 0.18 0.00 -0.67 0.00 2.80 0.00 0.00 57.97 60.28 1jjx h PHE 4 Cb 0.68 0.00 -0.17 0.00 2.20 0.00 0.00 35.95 38.67 1jjx h PHE 4 CO -0.00 0.00 0.67 0.00 -0.60 0.00 0.00 178.31 178.38 1jjx s ALA 6 N 3.24 -1.35 -0.27 0.00 0.00 -0.63 -4.97 121.76 117.77 1jjx s ALA 6 Ca 0.27 -0.20 -0.27 0.00 0.00 0.00 0.00 51.96 51.76 1jjx s ALA 6 Cb -0.11 0.75 0.01 0.00 0.00 0.00 0.00 23.12 23.77 1jjx s ALA 6 CO -0.01 -1.04 0.96 0.99 0.00 0.00 0.00 175.76 176.67 1jjx s THR 7 N -3.43 4.68 -0.26 0.00 2.01 -1.26 -0.99 115.64 116.39 1jjx s THR 7 Ca 0.13 1.70 -0.02 0.00 0.31 0.00 0.00 61.69 63.80 1jjx s THR 7 Cb -0.04 -4.27 0.03 0.00 0.01 0.00 0.00 72.50 68.22 1jjx s THR 7 CO 0.06 -0.26 -0.03 0.26 -0.69 0.00 0.00 174.62 173.95 1jjx s TRP 8 N 3.22 3.10 -0.17 4.92 0.52 -0.03 -0.24 118.94 130.25 1jjx s TRP 8 Ca 0.40 -1.49 -0.11 0.00 0.02 0.00 0.00 56.10 54.93 1jjx s TRP 8 Cb -0.14 -2.09 -0.05 0.00 -1.15 0.00 0.00 33.47 30.04 1jjx s TRP 8 CO 0.10 -0.71 0.18 0.15 0.02 0.00 0.00 176.95 176.69 1jjx s LYS 9 N 1.35 4.08 -0.16 4.98 1.02 -0.46 -0.47 119.74 130.08 1jjx s LYS 9 Ca 0.00 -0.11 -0.29 0.00 0.02 0.00 0.00 55.97 55.59 1jjx s LYS 9 Cb -0.17 -3.38 -0.03 0.00 -0.52 0.00 0.00 37.83 33.73 1jjx s LYS 9 CO -0.03 0.37 1.55 -1.17 -0.92 0.00 0.00 175.35 175.15 1jjx s LEU 10 N 0.13 4.07 -0.19 3.17 0.20 -1.11 -2.14 118.68 122.81 1jjx s LEU 10 Ca 0.12 1.80 -0.18 0.00 0.69 0.00 0.00 54.13 56.56 1jjx s LEU 10 Cb -0.12 -3.53 -0.21 0.00 -0.43 0.00 0.00 46.19 41.90 1jjx s LEU 10 CO 0.01 -1.06 0.26 0.71 -0.29 0.00 0.00 176.35 175.98 1jjx h THR 11 N 5.85 0.86 -3.14 3.68 1.35 -1.24 -3.46 112.91 116.81 1jjx h THR 11 Ca -0.34 -2.22 -0.33 0.00 -0.55 0.00 0.00 66.41 62.97 1jjx h THR 11 Cb 1.15 2.31 -0.37 0.00 -1.73 0.00 0.00 68.15 69.50 1jjx h THR 11 CO 0.98 0.45 -0.68 0.21 -0.25 0.00 0.00 175.52 176.24 1jjx s ASN 12 N -6.90 0.97 -0.51 5.36 2.47 -1.20 -5.00 114.94 110.13 1jjx s ASN 12 Ca -0.27 0.19 -0.11 0.00 0.42 0.00 0.00 52.86 53.09 1jjx s ASN 12 Cb 0.06 0.12 0.13 0.00 -1.45 0.00 0.00 41.25 40.11 1jjx s ASN 12 CO 0.64 -0.25 0.41 -0.94 -3.72 0.00 0.00 177.10 173.24 1jjx s SER 13 N 2.25 5.88 -0.17 -4.21 1.04 -1.26 -1.29 113.70 115.94 1jjx s SER 13 Ca 0.04 -1.95 -0.28 0.00 0.48 0.00 0.00 55.95 54.25 1jjx s SER 13 Cb -0.12 -2.07 -0.01 0.00 0.10 0.00 0.00 66.02 63.92 1jjx s SER 13 CO -0.05 -0.73 0.94 -1.58 0.98 0.00 0.00 173.24 172.80 1jjx s GLN 14 N 1.33 4.32 -1.96 4.02 0.74 0.31 -4.36 119.66 124.05 1jjx s GLN 14 Ca 0.06 1.22 0.00 0.00 0.05 0.00 0.00 55.36 56.69 1jjx s GLN 14 Cb -0.26 -3.59 0.00 0.00 1.10 0.00 0.00 33.01 30.26 1jjx s GLN 14 CO -0.00 -0.42 0.00 -1.71 -0.55 0.00 0.00 175.29 172.61 1jjx n ASN 15 N 5.52 -5.45 -0.07 6.67 5.15 -1.26 -1.10 115.26 124.71 1jjx n ASN 15 Ca 0.08 0.30 -0.12 0.00 -0.60 0.00 0.00 54.58 54.24 1jjx n ASN 15 Cb 0.48 -4.72 -0.05 0.00 -0.53 0.00 0.00 39.78 34.96 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 0.00 0.52 -0.58 1.20 3.57 -1.91 -2.92 116.94 116.81 1jjx h PHE 16 Ca -0.44 -0.13 0.11 0.00 3.53 0.00 0.00 57.97 61.05 1jjx h PHE 16 Cb 1.32 -0.12 -0.11 0.00 2.79 0.00 0.00 35.95 39.83 1jjx h PHE 16 CO 0.57 0.73 -0.24 0.22 -2.23 0.00 0.00 178.31 177.36 1jjx h ASP 17 N 0.15 -0.85 -0.48 0.41 3.58 -1.93 -0.75 116.42 116.55 1jjx h ASP 17 Ca 0.05 0.20 -0.03 0.00 0.42 0.00 0.00 57.03 57.67 1jjx h ASP 17 Cb 0.60 0.47 -0.02 0.00 1.72 0.00 0.00 39.33 42.10 1jjx h ASP 17 CO 0.03 -0.26 0.17 -0.08 -2.88 0.00 0.00 179.24 176.22 1jjx h GLU 18 N -0.09 0.73 -0.44 0.28 4.81 -1.99 -1.03 114.58 116.85 1jjx h GLU 18 Ca 0.26 -0.15 0.09 0.00 -0.13 0.00 0.00 59.36 59.43 1jjx h GLU 18 Cb 0.51 -0.11 -0.08 0.00 0.63 0.00 0.00 28.75 29.69 1jjx h GLU 18 CO -0.65 0.68 -0.12 -0.92 -0.73 0.00 0.00 179.01 177.27 1jjx h TYR 19 N 0.64 -0.26 -0.88 0.92 3.20 -1.35 -1.28 116.97 117.96 1jjx h TYR 19 Ca 0.16 0.04 -0.02 0.00 3.14 0.00 0.00 58.73 62.05 1jjx h TYR 19 Cb 0.24 0.18 -0.04 0.00 1.54 0.00 0.00 36.73 38.65 1jjx h TYR 19 CO 0.01 -0.20 0.47 0.52 -1.64 0.00 0.00 178.16 177.32 1jjx h MET 20 N -0.01 1.23 0.02 1.82 2.86 -1.00 -0.16 114.93 119.69 1jjx h MET 20 Ca 0.21 -0.15 0.00 0.00 -2.06 0.00 0.00 59.70 57.70 1jjx h MET 20 Cb 0.34 -0.24 -0.00 0.00 0.06 0.00 0.00 31.60 31.76 1jjx h MET 20 CO -0.46 0.91 -0.02 -0.22 1.06 0.00 0.00 176.91 178.18 1jjx h LYS 21 N 1.24 -0.04 -0.91 1.72 3.11 -1.12 -2.99 116.57 117.57 1jjx h LYS 21 Ca 0.31 0.00 0.01 0.00 -2.81 0.00 0.00 60.65 58.16 1jjx h LYS 21 Cb 0.05 0.01 -0.05 0.00 -1.00 0.00 0.00 32.23 31.24 1jjx h LYS 21 CO -0.05 -0.03 0.60 0.00 -2.81 0.00 0.00 179.45 177.16 1jjx h ALA 22 N 0.93 1.37 0.00 5.00 0.00 -1.08 -2.98 119.26 122.50 1jjx h ALA 22 Ca 0.00 -0.06 -0.02 0.00 0.00 0.00 0.00 54.91 54.83 1jjx h ALA 22 Cb 0.04 -0.36 -0.00 0.00 0.00 0.00 0.00 17.79 17.47 1jjx h ALA 22 CO -0.01 0.58 -0.09 1.25 0.00 0.00 0.00 179.25 180.99 1jjx h LEU 23 N 1.21 0.00 -0.31 0.00 5.85 -1.08 -3.48 115.31 117.51 1jjx h LEU 23 Ca 0.34 0.00 0.00 0.00 0.84 0.00 0.00 57.88 59.06 1jjx h LEU 23 Cb -0.11 0.00 0.00 0.00 0.37 0.00 0.00 40.66 40.92 1jjx h LEU 23 CO -0.08 0.09 0.00 0.61 -0.34 0.00 0.00 178.44 178.72 1jjx n GLY 24 N -0.73 1.02 3.98 3.75 0.00 -1.13 -5.09 105.19 106.99 1jjx n GLY 24 Ca -0.02 -0.44 -0.21 0.00 0.00 0.00 0.00 46.02 45.35 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 -2.31 2.58 0.75 1.61 -7.23 -1.14 -5.09 120.40 109.58 1jjx s VAL 25 Ca 0.00 -0.65 -0.11 0.00 -1.81 0.00 0.00 61.98 59.41 1jjx s VAL 25 Cb 0.00 -2.93 0.04 0.00 0.56 0.00 0.00 36.38 34.05 1jjx s VAL 25 CO 0.00 0.00 1.08 -0.83 -0.31 0.00 0.00 175.10 175.04 1jjx s GLY 26 N -4.47 1.65 0.10 2.32 0.00 -1.26 -4.86 107.32 100.80 1jjx s GLY 26 Ca 0.59 -0.04 -0.18 0.00 0.00 0.00 0.00 44.72 45.08 1jjx s GLY 26 CO 0.39 0.33 1.61 -2.75 0.00 0.00 0.00 173.10 172.68 1jjx h PHE 27 N -0.94 0.48 -0.97 1.90 3.57 -1.99 -2.21 116.94 116.78 1jjx h PHE 27 Ca -0.45 -0.05 0.16 0.00 3.53 0.00 0.00 57.97 61.15 1jjx h PHE 27 Cb 1.24 -0.14 -0.10 0.00 2.79 0.00 0.00 35.95 39.75 1jjx h PHE 27 CO 0.54 0.51 0.58 0.00 -2.23 0.00 0.00 178.31 177.71 1jjx h ALA 28 N 0.91 1.52 -0.52 2.41 0.00 -1.99 -0.37 119.26 121.23 1jjx h ALA 28 Ca 0.09 0.06 -0.05 0.00 0.00 0.00 0.00 54.91 55.01 1jjx h ALA 28 Cb 0.26 -0.11 -0.02 0.00 0.00 0.00 0.00 17.79 17.92 1jjx h ALA 28 CO -0.00 0.04 0.12 1.15 0.00 0.00 0.00 179.25 180.56 1jjx h THR 29 N 0.82 1.24 -0.73 0.00 2.02 -1.93 -0.37 112.91 113.95 1jjx h THR 29 Ca 0.52 -0.86 0.04 0.00 0.77 0.00 0.00 66.41 66.89 1jjx h THR 29 Cb 0.70 0.81 -0.05 0.00 -1.74 0.00 0.00 68.15 67.87 1jjx h THR 29 CO -0.34 0.31 0.45 0.03 0.37 0.00 0.00 175.52 176.35 1jjx h ARG 30 N 0.72 0.83 0.21 6.66 3.08 -1.09 0.76 114.38 125.56 1jjx h ARG 30 Ca 0.16 -0.05 0.01 0.00 0.07 0.00 0.00 59.98 60.17 1jjx h ARG 30 Cb 0.34 -0.19 -0.02 0.00 0.08 0.00 0.00 29.97 30.18 1jjx h ARG 30 CO 0.00 0.55 -0.26 1.96 -1.07 0.00 0.00 179.97 181.15 1jjx h GLN 31 N 0.86 -0.50 0.07 0.04 1.08 -0.98 -2.43 115.11 113.24 1jjx h GLN 31 Ca 0.31 0.03 0.01 0.00 -1.45 0.00 0.00 58.65 57.55 1jjx h GLN 31 Cb 0.08 0.11 -0.05 0.00 -0.05 0.00 0.00 27.48 27.58 1jjx h GLN 31 CO -0.14 -0.33 -0.50 0.28 -0.95 0.00 0.00 178.83 177.19 1jjx h VAL 32 N -0.52 0.00 0.00 -0.54 2.07 -1.03 -1.98 116.25 114.26 1jjx h VAL 32 Ca 0.01 0.00 -0.00 0.00 0.82 0.00 0.00 66.70 67.52 1jjx h VAL 32 Cb 0.50 0.00 -0.00 0.00 -1.52 0.00 0.00 31.29 30.27 1jjx h VAL 32 CO -0.09 0.00 -0.01 1.23 0.02 0.00 0.00 177.57 178.73 1jjx h GLY 33 N -0.68 0.00 0.80 2.17 0.00 -0.89 -1.64 103.07 102.83 1jjx h GLY 33 Ca 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 47.33 47.00 1jjx h GLY 33 CO -0.30 0.00 -1.66 3.43 0.00 0.00 0.00 176.54 178.01 1jjx h ASN 34 N 0.00 0.55 0.16 0.19 2.35 -1.41 -3.42 115.58 114.00 1jjx h ASN 34 Ca -0.00 -0.92 -0.23 0.00 -0.55 0.00 0.00 56.30 54.61 1jjx h ASN 34 Cb 0.06 -0.18 0.01 0.00 0.05 0.00 0.00 38.32 38.26 1jjx h ASN 34 CO 0.00 1.74 -0.90 -0.37 -1.65 0.00 0.00 177.43 176.25 1jjx h VAL 35 N -0.02 1.35 -2.98 2.81 -1.51 -1.09 -3.47 116.25 111.34 1jjx h VAL 35 Ca -0.33 -2.26 -0.61 0.00 -1.23 0.00 0.00 66.70 62.26 1jjx h VAL 35 Cb 2.00 2.28 -0.05 0.00 -2.13 0.00 0.00 31.29 33.39 1jjx h VAL 35 CO 0.14 0.69 -0.38 0.28 -1.23 0.00 0.00 177.57 177.07 1jjx s THR 36 N -3.42 5.28 -0.50 7.19 -1.32 -0.64 -5.10 115.64 117.12 1jjx s THR 36 Ca -0.07 0.05 -0.19 0.00 -1.21 0.00 0.00 61.69 60.27 1jjx s THR 36 Cb 0.09 -3.59 0.06 0.00 -1.51 0.00 0.00 72.50 67.54 1jjx s THR 36 CO 0.88 0.25 0.60 -1.59 -2.21 0.00 0.00 174.62 172.54 1jjx s LYS 37 N -2.10 3.10 0.32 7.08 0.00 -1.26 -4.83 119.74 122.04 1jjx s LYS 37 Ca 0.32 -0.96 -0.28 0.00 0.00 0.00 0.00 55.97 55.05 1jjx s LYS 37 Cb -0.13 -4.11 -0.09 0.00 0.00 0.00 0.00 37.83 33.50 1jjx s LYS 37 CO 0.20 -1.20 1.10 -1.25 0.00 0.00 0.00 175.35 174.20 1jjx s PRO 38 N 2.50 4.48 -0.32 1.78 0.04 -1.26 -4.82 135.00 137.40 1jjx s PRO 38 Ca 0.14 1.75 -0.07 0.00 0.04 0.00 0.00 61.00 62.85 1jjx s PRO 38 Cb -0.20 -3.00 0.02 0.00 0.04 0.00 0.00 34.50 31.36 1jjx s PRO 38 CO 0.11 0.08 0.10 0.99 0.04 0.00 0.00 177.00 178.32 1jjx s THR 39 N -1.29 3.94 -0.45 1.26 2.01 -0.19 -2.76 115.64 118.16 1jjx s THR 39 Ca 0.49 -0.87 -0.10 0.00 0.31 0.00 0.00 61.69 61.52 1jjx s THR 39 Cb -0.30 -3.12 0.10 0.00 0.01 0.00 0.00 72.50 69.19 1jjx s THR 39 CO 0.38 -0.04 0.32 -0.69 -0.69 0.00 0.00 174.62 173.89 1jjx s VAL 40 N 1.47 4.28 -0.61 3.82 1.01 0.38 -1.34 120.40 129.41 1jjx s VAL 40 Ca 0.01 -1.59 -0.24 0.00 0.00 0.00 0.00 61.98 60.15 1jjx s VAL 40 Cb -0.18 -3.73 0.05 0.00 0.00 0.00 0.00 36.38 32.52 1jjx s VAL 40 CO 0.03 -0.66 1.01 -0.63 0.00 0.00 0.00 175.10 174.85 1jjx s ILE 41 N 1.40 4.25 -0.53 2.22 1.01 -0.00 -0.85 121.20 128.70 1jjx s ILE 41 Ca 0.04 0.18 -0.21 0.00 0.00 0.00 0.00 60.65 60.67 1jjx s ILE 41 Cb -0.25 -4.64 0.05 0.00 0.01 0.00 0.00 42.46 37.63 1jjx s ILE 41 CO 0.01 -1.32 0.74 -0.63 0.00 0.00 0.00 174.94 173.73 1jjx s ILE 42 N 4.30 4.70 0.30 2.92 1.01 -0.16 -0.77 121.20 133.50 1jjx s ILE 42 Ca 0.30 -0.26 0.07 0.00 0.00 0.00 0.00 60.65 60.76 1jjx s ILE 42 Cb -0.13 -4.39 -0.06 0.00 0.01 0.00 0.00 42.46 37.89 1jjx s ILE 42 CO 0.17 -0.93 -0.05 -0.94 0.00 0.00 0.00 174.94 173.18 1jjx s SER 43 N 2.79 2.98 -0.10 3.58 1.04 -0.31 -1.60 113.70 122.09 1jjx s SER 43 Ca 0.20 -1.22 0.02 0.00 0.48 0.00 0.00 55.95 55.43 1jjx s SER 43 Cb -0.17 -0.21 0.02 0.00 0.10 0.00 0.00 66.02 65.75 1jjx s SER 43 CO 0.14 -0.34 -0.13 -1.10 0.98 0.00 0.00 173.24 172.78 1jjx s GLN 44 N -3.72 1.98 -0.79 4.02 -0.21 -1.26 -0.07 119.66 119.61 1jjx s GLN 44 Ca 0.31 -0.48 0.01 0.00 0.02 0.00 0.00 55.36 55.22 1jjx s GLN 44 Cb 0.04 -1.70 0.19 0.00 1.00 0.00 0.00 33.01 32.54 1jjx s GLN 44 CO 0.13 -0.06 0.64 -1.21 -2.12 0.00 0.00 175.29 172.67 1jjx s GLU 45 N 0.97 2.90 3.19 2.91 2.02 -0.22 -4.95 118.70 125.52 1jjx s GLU 45 Ca -0.08 -3.22 0.00 0.00 0.02 0.00 0.00 54.97 51.69 1jjx s GLU 45 Cb -0.15 -3.73 0.00 0.00 0.10 0.00 0.00 34.13 30.35 1jjx s GLU 45 CO -0.01 -1.26 0.00 0.41 0.02 0.00 0.00 175.26 174.43 1jjx n GLY 46 N 2.33 1.58 0.09 -1.39 0.00 -1.26 -3.29 105.19 103.25 1jjx n GLY 46 Ca 0.19 0.15 -0.04 0.00 0.00 0.00 0.00 46.02 46.33 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 -3.04 1.61 5.19 -1.99 -3.49 116.42 114.70 1jjx h ASP 47 Ca 0.00 0.00 -0.63 0.00 -0.62 0.00 0.00 57.03 55.78 1jjx h ASP 47 Cb 0.00 0.00 -0.07 0.00 0.18 0.00 0.00 39.33 39.44 1jjx h ASP 47 CO 0.00 0.75 -0.55 -1.59 -3.12 0.00 0.00 179.24 174.73 1jjx s LYS 48 N -2.79 3.16 -0.15 3.56 -2.85 -1.21 -4.76 119.74 114.70 1jjx s LYS 48 Ca -0.03 -0.55 -0.23 0.00 -1.00 0.00 0.00 55.97 54.15 1jjx s LYS 48 Cb 0.08 -2.89 -0.02 0.00 -2.06 0.00 0.00 37.83 32.94 1jjx s LYS 48 CO 0.82 0.60 0.73 0.08 0.10 0.00 0.00 175.35 177.67 1jjx s VAL 49 N -1.42 4.98 -0.38 1.79 1.01 0.62 -1.05 120.40 125.94 1jjx s VAL 49 Ca 0.31 1.43 -0.07 0.00 0.00 0.00 0.00 61.98 63.65 1jjx s VAL 49 Cb -0.13 -4.04 0.07 0.00 0.00 0.00 0.00 36.38 32.28 1jjx s VAL 49 CO 0.24 0.12 0.19 -0.69 0.00 0.00 0.00 175.10 174.95 1jjx s VAL 50 N 1.69 3.88 -0.25 2.92 1.01 0.90 -1.50 120.40 129.04 1jjx s VAL 50 Ca 0.35 -1.40 -0.18 0.00 0.00 0.00 0.00 61.98 60.75 1jjx s VAL 50 Cb -0.17 -3.34 -0.03 0.00 0.00 0.00 0.00 36.38 32.84 1jjx s VAL 50 CO 0.13 -0.40 0.50 -0.63 0.00 0.00 0.00 175.10 174.70 1jjx s ILE 51 N 1.37 5.09 -0.50 2.22 1.01 -0.52 -1.17 121.20 128.70 1jjx s ILE 51 Ca 0.02 0.86 -0.13 0.00 0.00 0.00 0.00 60.65 61.40 1jjx s ILE 51 Cb -0.22 -3.82 0.12 0.00 0.01 0.00 0.00 42.46 38.55 1jjx s ILE 51 CO 0.01 0.11 0.41 -0.13 0.00 0.00 0.00 174.94 175.34 1jjx s ARG 52 N 2.18 2.76 -0.69 2.79 0.52 0.05 -1.22 118.95 125.33 1jjx s ARG 52 Ca 0.21 -1.67 -0.23 0.00 -0.52 0.00 0.00 55.73 53.52 1jjx s ARG 52 Cb -0.16 -4.09 0.07 0.00 0.52 0.00 0.00 34.95 31.29 1jjx s ARG 52 CO 0.09 -1.21 1.01 0.99 0.02 0.00 0.00 175.30 176.20 1jjx s THR 53 N 1.50 4.29 -0.65 0.02 2.01 0.13 -0.82 115.64 122.12 1jjx s THR 53 Ca 0.04 -0.38 -0.17 0.00 0.31 0.00 0.00 61.69 61.49 1jjx s THR 53 Cb -0.27 -4.72 0.14 0.00 0.01 0.00 0.00 72.50 67.66 1jjx s THR 53 CO 0.02 -1.51 0.68 -0.76 -0.69 0.00 0.00 174.62 172.36 1jjx s LEU 54 N 4.14 5.93 -0.25 4.42 1.02 -0.45 -1.13 118.68 132.35 1jjx s LEU 54 Ca 0.24 -1.86 0.01 0.00 0.02 0.00 0.00 54.13 52.54 1jjx s LEU 54 Cb -0.15 -2.26 0.27 0.00 0.02 0.00 0.00 46.19 44.07 1jjx s LEU 54 CO 0.09 -0.91 1.67 -0.24 0.02 0.00 0.00 176.35 176.97 1jjx n SER 55 N 5.49 4.61 0.00 2.29 2.88 -0.81 -1.02 113.62 127.06 1jjx n SER 55 Ca -0.04 -2.87 0.00 0.00 -1.33 0.00 0.00 58.87 54.63 1jjx n SER 55 Cb 0.43 -0.82 0.00 0.00 -0.75 0.00 0.00 64.21 63.07 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 -0.00 0.00 -0.06 2.46 -2.24 -1.26 -4.20 114.28 108.98 1jjx n THR 56 Ca 0.28 0.00 -0.05 0.00 -2.27 0.00 0.00 64.05 62.02 1jjx n THR 56 Cb 0.85 0.00 -0.02 0.00 -2.10 0.00 0.00 70.33 69.07 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 -2.88 4.78 3.72 -1.26 -4.79 117.46 117.73 1jjx n PHE 57 Ca 0.00 0.30 -0.43 0.00 -0.05 0.00 0.00 57.45 57.27 1jjx n PHE 57 Cb 0.00 -0.67 -0.04 0.00 -0.94 0.00 0.00 39.48 37.83 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 -2.17 3.27 -0.38 -1.08 -0.14 -1.26 -5.03 119.74 112.95 1jjx s LYS 58 Ca -0.15 -0.42 -0.08 0.00 -1.36 0.00 0.00 55.97 53.96 1jjx s LYS 58 Cb 0.02 -4.08 0.06 0.00 -1.68 0.00 0.00 37.83 32.15 1jjx s LYS 58 CO 0.22 -1.50 0.19 -0.80 -0.76 0.00 0.00 175.35 172.70 1jjx s ASN 59 N 2.94 5.48 -0.06 2.83 0.01 -1.26 -1.92 114.94 122.97 1jjx s ASN 59 Ca 0.27 -1.36 0.06 0.00 -0.71 0.00 0.00 52.86 51.12 1jjx s ASN 59 Cb -0.14 -1.93 -0.01 0.00 0.41 0.00 0.00 41.25 39.58 1jjx s ASN 59 CO 0.17 -0.44 -0.24 0.42 -1.51 0.00 0.00 177.10 175.49 1jjx s THR 60 N 1.40 2.11 -0.05 1.60 -4.23 -0.29 -4.98 115.64 111.20 1jjx s THR 60 Ca 0.01 -1.05 0.04 0.00 -1.18 0.00 0.00 61.69 59.51 1jjx s THR 60 Cb -0.21 -1.76 0.00 0.00 1.34 0.00 0.00 72.50 71.86 1jjx s THR 60 CO 0.02 0.57 -0.15 -1.83 -0.54 0.00 0.00 174.62 172.69 1jjx s GLU 61 N -0.19 1.75 -0.08 3.99 -1.05 -1.26 -0.69 118.70 121.17 1jjx s GLU 61 Ca -0.03 -0.54 -0.01 0.00 -0.15 0.00 0.00 54.97 54.24 1jjx s GLU 61 Cb -0.14 -1.49 0.03 0.00 -0.44 0.00 0.00 34.13 32.09 1jjx s GLU 61 CO 0.03 0.17 -0.02 0.96 0.95 0.00 0.00 175.26 177.35 1jjx s ILE 62 N 0.23 0.57 -0.20 1.83 -4.36 -0.36 -5.02 121.20 113.89 1jjx s ILE 62 Ca -0.07 -0.00 -0.06 0.00 -0.26 0.00 0.00 60.65 60.25 1jjx s ILE 62 Cb -0.13 -0.68 -0.03 0.00 1.25 0.00 0.00 42.46 42.87 1jjx s ILE 62 CO 0.03 0.29 0.03 -0.94 0.24 0.00 0.00 174.94 174.59 1jjx s SER 63 N 1.86 5.10 -0.06 4.36 1.04 -1.26 -1.44 113.70 123.29 1jjx s SER 63 Ca 0.04 -0.12 -0.25 0.00 0.48 0.00 0.00 55.95 56.10 1jjx s SER 63 Cb -0.12 -1.88 0.05 0.00 0.10 0.00 0.00 66.02 64.17 1jjx s SER 63 CO -0.06 0.08 0.56 0.72 0.98 0.00 0.00 173.24 175.52 1jjx s PHE 64 N 0.91 -0.52 -0.31 5.02 -0.12 -0.56 -5.00 117.98 117.40 1jjx s PHE 64 Ca 0.02 0.95 0.11 0.00 -0.05 0.00 0.00 56.93 57.96 1jjx s PHE 64 Cb -0.14 0.29 0.75 0.00 -0.63 0.00 0.00 43.02 43.29 1jjx s PHE 64 CO 0.02 -0.51 1.70 1.04 -0.05 0.00 0.00 175.22 177.43 1jjx n GLN 65 N 1.27 4.25 -1.76 1.99 6.02 -1.26 -0.28 117.38 127.61 1jjx n GLN 65 Ca -0.19 -2.93 0.00 0.00 -0.01 0.00 0.00 57.00 53.87 1jjx n GLN 65 Cb 0.57 -2.20 0.00 0.00 1.02 0.00 0.00 30.24 29.62 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 0.31 -4.85 0.00 1.08 4.77 -1.26 -4.63 117.00 112.42 1jjx n LEU 66 Ca 0.31 1.89 0.00 0.00 -0.03 0.00 0.00 56.01 58.18 1jjx n LEU 66 Cb 1.22 -2.41 0.00 0.00 -2.33 0.00 0.00 43.42 39.90 1jjx n LEU 66 CO 0.35 -1.65 0.00 0.61 -1.33 0.00 0.00 177.39 175.37 1jjx n GLY 67 N 1.17 2.75 3.70 -0.72 0.00 0.24 -5.00 105.19 107.33 1jjx n GLY 67 Ca 0.00 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.60 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 -0.04 4.40 0.33 1.61 -6.30 -1.26 -4.85 118.70 112.58 1jjx s GLU 68 Ca 0.00 1.65 -0.28 0.00 -2.50 0.00 0.00 54.97 53.84 1jjx s GLU 68 Cb 0.00 -3.49 -0.09 0.00 0.00 0.00 0.00 34.13 30.54 1jjx s GLU 68 CO 0.00 -0.35 1.13 -2.00 0.02 0.00 0.00 175.26 174.06 1jjx s GLU 69 N 1.79 4.43 -0.01 4.30 2.12 -1.26 -4.45 118.70 125.61 1jjx s GLU 69 Ca 0.56 1.82 -0.02 0.00 0.36 0.00 0.00 54.97 57.68 1jjx s GLU 69 Cb -0.25 -2.98 -0.00 0.00 0.26 0.00 0.00 34.13 31.15 1jjx s GLU 69 CO 0.24 0.02 0.05 -0.59 -0.54 0.00 0.00 175.26 174.44 1jjx s PHE 70 N -1.28 0.02 0.10 5.30 -0.71 -0.64 -4.93 117.98 115.85 1jjx s PHE 70 Ca 0.49 -0.03 -0.29 0.00 -1.04 0.00 0.00 56.93 56.06 1jjx s PHE 70 Cb -0.31 -0.03 -0.06 0.00 -1.21 0.00 0.00 43.02 41.41 1jjx s PHE 70 CO 0.40 -0.10 0.93 -0.51 -1.34 0.00 0.00 175.22 174.59 1jjx s ASP 71 N -0.50 7.45 -0.25 1.98 1.11 -1.26 -0.48 116.67 124.72 1jjx s ASP 71 Ca -0.06 1.74 -0.02 0.00 0.18 0.00 0.00 52.55 54.39 1jjx s ASP 71 Cb -0.04 -2.57 0.08 0.00 1.07 0.00 0.00 42.92 41.46 1jjx s ASP 71 CO 0.00 -0.04 0.06 -0.70 1.18 0.00 0.00 175.17 175.66 1jjx s GLU 72 N -0.05 0.73 -0.57 8.23 2.12 -0.55 -4.90 118.70 123.70 1jjx s GLU 72 Ca 0.45 -0.73 -0.28 0.00 0.36 0.00 0.00 54.97 54.78 1jjx s GLU 72 Cb -0.23 -2.05 0.01 0.00 0.26 0.00 0.00 34.13 32.13 1jjx s GLU 72 CO 0.29 -0.79 1.42 0.99 -0.54 0.00 0.00 175.26 176.62 1jjx s THR 73 N 1.74 3.77 0.83 -1.70 2.01 -1.26 -0.68 115.64 120.36 1jjx s THR 73 Ca 0.03 0.65 -0.14 0.00 0.31 0.00 0.00 61.69 62.54 1jjx s THR 73 Cb -0.17 -4.45 0.19 0.00 0.01 0.00 0.00 72.50 68.09 1jjx s THR 73 CO -0.16 -1.19 1.08 0.35 -0.69 0.00 0.00 174.62 174.00 1jjx n THR 74 N 6.85 0.00 0.09 -0.82 -2.24 -1.01 -4.78 114.28 112.36 1jjx n THR 74 Ca 0.12 -0.76 0.05 0.00 -2.27 0.00 0.00 64.05 61.19 1jjx n THR 74 Cb 0.49 -1.55 0.29 0.00 -2.10 0.00 0.00 70.33 67.47 1jjx n THR 74 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1jjx n ALA 75 N -3.81 0.93 -2.18 6.98 0.00 -1.26 -0.95 120.51 120.22 1jjx n ALA 75 Ca -0.18 0.10 -0.25 0.00 0.00 0.00 0.00 53.44 53.12 1jjx n ALA 75 Cb 0.48 -1.07 0.01 0.00 0.00 0.00 0.00 19.45 18.87 1jjx n ALA 75 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.50 177.25 1jjx n ASP 76 N -1.87 4.83 0.00 0.00 10.43 -1.26 -5.04 116.55 123.64 1jjx n ASP 76 Ca -0.01 -3.73 0.00 0.00 2.57 0.00 0.00 54.79 53.63 1jjx n ASP 76 Cb 0.07 -0.38 0.00 0.00 1.84 0.00 0.00 41.12 42.65 1jjx n ASP 76 CO 0.00 0.00 0.00 -0.67 -1.07 0.00 0.00 177.20 175.46 1jjx n ASP 77 N -0.63 0.00 -4.68 -2.24 2.03 -0.13 -4.98 116.55 105.92 1jjx n ASP 77 Ca 0.42 0.00 -0.43 0.00 0.52 0.00 0.00 54.79 55.30 1jjx n ASP 77 Cb 0.87 -1.68 -0.02 0.00 -0.72 0.00 0.00 41.12 39.57 1jjx n ASP 77 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 1jjx s ARG 78 N -0.62 4.32 -0.58 -0.67 1.70 -1.26 -4.53 118.95 117.30 1jjx s ARG 78 Ca 0.00 1.60 -0.28 0.00 -0.47 0.00 0.00 55.73 56.58 1jjx s ARG 78 Cb 0.00 -3.62 0.03 0.00 -0.57 0.00 0.00 34.95 30.79 1jjx s ARG 78 CO 0.00 -0.52 1.19 0.54 -1.08 0.00 0.00 175.30 175.43 1jjx s ASN 79 N 1.54 6.44 -0.25 -2.89 4.22 -1.26 -2.41 114.94 120.34 1jjx s ASN 79 Ca 0.53 0.09 -0.05 0.00 -2.14 0.00 0.00 52.86 51.29 1jjx s ASN 79 Cb -0.22 -2.55 -0.00 0.00 1.28 0.00 0.00 41.25 39.76 1jjx s ASN 79 CO 0.18 -1.48 0.02 0.00 -2.04 0.00 0.00 177.10 173.77 1jjx s LYS 81 N 1.50 2.76 -0.18 0.00 3.01 0.13 -1.49 119.74 125.46 1jjx s LYS 81 Ca 0.04 1.00 -0.01 0.00 -1.01 0.00 0.00 55.97 55.99 1jjx s LYS 81 Cb -0.16 -4.36 0.00 0.00 -1.01 0.00 0.00 37.83 32.30 1jjx s LYS 81 CO -0.00 -2.55 -0.13 -1.12 0.51 0.00 0.00 175.35 172.05 1jjx s SER 82 N 8.16 3.72 -0.24 2.83 0.01 0.37 -1.11 113.70 127.43 1jjx s SER 82 Ca 0.76 -0.49 -0.02 0.00 1.31 0.00 0.00 55.95 57.52 1jjx s SER 82 Cb -0.16 -1.60 0.02 0.00 0.21 0.00 0.00 66.02 64.49 1jjx s SER 82 CO 0.25 0.03 -0.07 -0.69 0.41 0.00 0.00 173.24 173.18 1jjx s VAL 83 N 1.13 2.86 -0.44 3.43 1.01 -0.68 -1.63 120.40 126.08 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 -0.14 -2.42 0.03 0.00 0.00 0.00 0.00 36.38 33.85 1jjx s VAL 83 CO -0.04 0.24 0.47 -0.69 0.00 0.00 0.00 175.10 175.08 1jjx s VAL 84 N 1.34 5.05 -0.25 2.92 1.01 -1.26 -0.64 120.40 128.57 1jjx s VAL 84 Ca 0.01 -0.43 -0.04 0.00 0.00 0.00 0.00 61.98 61.52 1jjx s VAL 84 Cb -0.16 -4.10 0.01 0.00 0.00 0.00 0.00 36.38 32.12 1jjx s VAL 84 CO -0.05 -0.51 -0.02 -0.94 0.00 0.00 0.00 175.10 173.58 1jjx s SER 85 N 2.05 4.52 -0.80 3.32 1.04 -0.34 -0.59 113.70 122.90 1jjx s SER 85 Ca 0.12 -0.62 -0.23 0.00 0.48 0.00 0.00 55.95 55.69 1jjx s SER 85 Cb -0.18 -1.75 0.06 0.00 0.10 0.00 0.00 66.02 64.25 1jjx s SER 85 CO 0.13 -0.10 1.19 -0.22 0.98 0.00 0.00 173.24 175.22 1jjx s LEU 86 N 1.44 3.92 -1.23 2.42 0.20 -1.26 -0.50 118.68 123.66 1jjx s LEU 86 Ca 0.03 -1.07 -0.10 0.00 0.69 0.00 0.00 54.13 53.68 1jjx s LEU 86 Cb -0.16 -2.49 0.19 0.00 -0.43 0.00 0.00 46.19 43.30 1jjx s LEU 86 CO -0.02 -1.53 1.65 -0.67 -0.29 0.00 0.00 176.35 175.50 1jjx n ASP 87 N 8.30 5.30 0.00 3.68 2.03 -0.14 -4.84 116.55 130.88 1jjx n ASP 87 Ca 0.10 -3.10 0.00 0.00 0.52 0.00 0.00 54.79 52.31 1jjx n ASP 87 Cb 0.48 -1.48 0.00 0.00 -0.72 0.00 0.00 41.12 39.40 1jjx n ASP 87 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 1jjx n GLY 88 N 3.03 2.09 2.58 0.27 0.00 -1.26 -3.86 105.19 108.04 1jjx n GLY 88 Ca 0.36 -0.14 -0.16 0.00 0.00 0.00 0.00 46.02 46.08 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 5.29 2.68 -3.66 1.61 9.92 -1.26 -4.98 116.55 126.15 1jjx n ASP 89 Ca 0.00 -3.11 -0.07 0.00 -0.53 0.00 0.00 54.79 51.07 1jjx n ASP 89 Cb 0.00 -0.51 -0.09 0.00 -0.64 0.00 0.00 41.12 39.89 1jjx n ASP 89 CO 0.00 0.00 0.00 -1.59 0.13 0.00 0.00 177.20 175.74 1jjx s LYS 90 N -3.26 0.38 -0.54 -1.24 -2.85 -1.25 -4.40 119.74 106.58 1jjx s LYS 90 Ca 0.36 1.09 -0.26 0.00 -1.00 0.00 0.00 55.97 56.16 1jjx s LYS 90 Cb 0.43 0.39 0.03 0.00 -2.06 0.00 0.00 37.83 36.62 1jjx s LYS 90 CO -0.05 -0.23 1.04 -0.51 0.10 0.00 0.00 175.35 175.69 1jjx s LEU 91 N 2.53 3.83 -0.51 2.77 1.43 0.07 -0.97 118.68 127.84 1jjx s LEU 91 Ca -0.03 -0.06 -0.13 0.00 -1.03 0.00 0.00 54.13 52.88 1jjx s LEU 91 Cb -0.12 -3.05 0.12 0.00 0.03 0.00 0.00 46.19 43.18 1jjx s LEU 91 CO -0.14 -1.29 0.43 -0.69 0.23 0.00 0.00 176.35 174.89 1jjx s VAL 92 N 4.29 4.74 -0.58 -1.59 1.01 0.34 -0.56 120.40 128.05 1jjx s VAL 92 Ca 0.37 -1.63 -0.24 0.00 0.00 0.00 0.00 61.98 60.48 1jjx s VAL 92 Cb -0.10 -4.07 0.05 0.00 0.00 0.00 0.00 36.38 32.25 1jjx s VAL 92 CO 0.23 -0.83 0.96 -2.28 0.00 0.00 0.00 175.10 173.19 1jjx s HIS 93 N 1.49 2.75 -0.54 5.22 5.04 -0.72 -1.19 115.29 127.33 1jjx s HIS 93 Ca 0.04 -0.11 -0.16 0.00 -1.54 0.00 0.00 55.06 53.29 1jjx s HIS 93 Cb -0.28 -4.14 0.12 0.00 0.04 0.00 0.00 32.58 28.32 1jjx s HIS 93 CO 0.01 -1.44 0.52 0.42 -2.34 0.00 0.00 174.74 171.91 1jjx s ILE 94 N 4.05 5.16 -0.15 0.89 1.01 0.19 -1.27 121.20 131.08 1jjx s ILE 94 Ca 0.29 -1.39 -0.22 0.00 0.00 0.00 0.00 60.65 59.32 1jjx s ILE 94 Cb -0.13 -4.34 -0.03 0.00 0.01 0.00 0.00 42.46 37.97 1jjx s ILE 94 CO 0.17 -0.88 0.69 -1.10 0.00 0.00 0.00 174.94 173.83 1jjx s GLN 95 N 1.75 4.30 -0.22 2.79 -0.21 -0.50 -1.68 119.66 125.89 1jjx s GLN 95 Ca 0.04 0.78 -0.01 0.00 0.02 0.00 0.00 55.36 56.19 1jjx s GLN 95 Cb -0.29 -3.53 0.02 0.00 1.00 0.00 0.00 33.01 30.21 1jjx s GLN 95 CO 0.04 -0.16 -0.11 0.15 -2.12 0.00 0.00 175.29 173.09 1jjx s LYS 96 N 1.59 2.99 -0.13 2.91 1.02 -0.27 -2.56 119.74 125.29 1jjx s LYS 96 Ca 0.33 -0.86 -0.07 0.00 0.02 0.00 0.00 55.97 55.40 1jjx s LYS 96 Cb -0.16 -2.83 0.05 0.00 -0.52 0.00 0.00 37.83 34.37 1jjx s LYS 96 CO 0.13 -0.29 0.31 1.67 -0.92 0.00 0.00 175.35 176.25 1jjx s TRP 97 N 1.34 -0.44 -1.48 3.18 -2.14 -0.52 -0.70 118.94 118.18 1jjx s TRP 97 Ca 0.03 0.98 -0.11 0.00 2.66 0.00 0.00 56.10 59.66 1jjx s TRP 97 Cb -0.15 0.13 0.06 0.00 -3.10 0.00 0.00 33.47 30.42 1jjx s TRP 97 CO -0.07 -0.28 0.94 -0.25 -2.66 0.00 0.00 176.95 174.62 1jjx n ASP 98 N 4.27 -4.14 -0.62 -2.66 9.92 -1.26 -0.79 116.55 121.27 1jjx n ASP 98 Ca -0.24 -0.78 -0.08 0.00 -0.53 0.00 0.00 54.79 53.16 1jjx n ASP 98 Cb 0.54 -3.97 -0.03 0.00 -0.64 0.00 0.00 41.12 37.01 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 -1.69 0.96 3.06 0.44 0.00 -1.26 -5.05 105.19 101.65 1jjx n GLY 99 Ca -0.03 -0.35 -0.18 0.00 0.00 0.00 0.00 46.02 45.46 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 -2.42 0.75 -0.02 1.61 1.02 0.03 -5.16 119.74 115.55 1jjx s LYS 100 Ca 0.00 -0.51 0.00 0.00 0.02 0.00 0.00 55.97 55.48 1jjx s LYS 100 Cb 0.00 -0.71 0.02 0.00 -0.52 0.00 0.00 37.83 36.62 1jjx s LYS 100 CO 0.00 0.18 0.01 -2.00 -0.92 0.00 0.00 175.35 172.62 1jjx s GLU 101 N -0.68 0.18 -0.07 1.68 2.12 -1.26 -1.44 118.70 119.23 1jjx s GLU 101 Ca 0.01 0.09 0.02 0.00 0.36 0.00 0.00 54.97 55.45 1jjx s GLU 101 Cb -0.06 -0.36 0.01 0.00 0.26 0.00 0.00 34.13 33.98 1jjx s GLU 101 CO 0.00 -0.12 -0.13 -0.08 -0.54 0.00 0.00 175.26 174.39 1jjx s THR 102 N 0.87 1.20 -0.17 -1.70 -1.32 -1.06 -4.55 115.64 108.91 1jjx s THR 102 Ca -0.08 -0.52 -0.05 0.00 -1.21 0.00 0.00 61.69 59.83 1jjx s THR 102 Cb -0.12 -1.09 -0.03 0.00 -1.51 0.00 0.00 72.50 69.75 1jjx s THR 102 CO -0.02 0.37 0.00 0.54 -2.21 0.00 0.00 174.62 173.30 1jjx s ASN 103 N 0.64 5.07 -0.40 8.08 6.03 -1.21 -1.41 114.94 131.74 1jjx s ASN 103 Ca -0.15 -0.08 -0.09 0.00 -1.03 0.00 0.00 52.86 51.51 1jjx s ASN 103 Cb -0.16 -1.85 0.06 0.00 -3.03 0.00 0.00 41.25 36.27 1jjx s ASN 103 CO 0.04 0.15 0.22 -0.36 -2.03 0.00 0.00 177.10 175.12 1jjx s PHE 104 N 0.50 3.30 -0.46 1.54 0.08 -0.40 -3.30 117.98 119.24 1jjx s PHE 104 Ca -0.01 -1.37 -0.23 0.00 0.12 0.00 0.00 56.93 55.44 1jjx s PHE 104 Cb -0.14 -2.72 0.03 0.00 -0.57 0.00 0.00 43.02 39.62 1jjx s PHE 104 CO 0.02 -0.78 0.78 0.08 -0.10 0.00 0.00 175.22 175.22 1jjx s VAL 105 N 1.45 4.65 -0.46 -0.44 1.01 -0.23 -1.75 120.40 124.63 1jjx s VAL 105 Ca 0.02 0.35 -0.10 0.00 0.00 0.00 0.00 61.98 62.25 1jjx s VAL 105 Cb -0.21 -4.33 0.10 0.00 0.00 0.00 0.00 36.38 31.94 1jjx s VAL 105 CO 0.03 -0.75 0.33 -0.13 0.00 0.00 0.00 175.10 174.59 1jjx s ARG 106 N 3.28 2.61 0.01 2.72 1.81 0.27 -0.84 118.95 128.81 1jjx s ARG 106 Ca 0.29 -1.61 0.06 0.00 -1.72 0.00 0.00 55.73 52.74 1jjx s ARG 106 Cb -0.13 -3.92 -0.02 0.00 -0.45 0.00 0.00 34.95 30.44 1jjx s ARG 106 CO 0.22 -1.10 -0.18 -1.83 -0.68 0.00 0.00 175.30 171.72 1jjx s GLU 107 N 1.43 1.36 -0.28 3.54 -1.05 -0.91 -0.75 118.70 122.03 1jjx s GLU 107 Ca 0.04 -0.72 -0.28 0.00 -0.15 0.00 0.00 54.97 53.86 1jjx s GLU 107 Cb -0.25 -1.35 0.01 0.00 -0.44 0.00 0.00 34.13 32.10 1jjx s GLU 107 CO 0.01 0.36 1.03 0.42 0.95 0.00 0.00 175.26 178.03 1jjx s ILE 108 N -0.55 4.61 -0.66 1.83 -1.09 -1.26 -0.49 121.20 123.59 1jjx s ILE 108 Ca 0.06 1.79 -0.04 0.00 -2.23 0.00 0.00 60.65 60.24 1jjx s ILE 108 Cb -0.07 -4.34 0.17 0.00 -1.58 0.00 0.00 42.46 36.63 1jjx s ILE 108 CO 0.00 -0.34 0.48 -0.75 -1.23 0.00 0.00 174.94 173.11 1jjx s LYS 109 N 3.40 2.68 -0.92 2.79 2.47 0.44 -4.86 119.74 125.75 1jjx s LYS 109 Ca 0.43 -2.57 -0.08 0.00 -1.56 0.00 0.00 55.97 52.19 1jjx s LYS 109 Cb -0.13 -3.80 -0.00 0.00 -1.46 0.00 0.00 37.83 32.43 1jjx s LYS 109 CO 0.11 -1.19 0.71 -3.47 0.16 0.00 0.00 175.35 171.67 1jjx n ASP 110 N 3.45 -5.96 0.00 1.43 -0.08 -1.26 -3.02 116.55 111.11 1jjx n ASP 110 Ca 0.09 -0.71 0.00 0.00 -1.51 0.00 0.00 54.79 52.66 1jjx n ASP 110 Cb 0.38 -3.46 0.00 0.00 2.34 0.00 0.00 41.12 40.38 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 -1.69 2.15 3.79 0.27 0.00 -1.26 -5.04 105.19 103.41 1jjx n GLY 111 Ca -0.13 -0.37 -0.38 0.00 0.00 0.00 0.00 46.02 45.14 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 4.47 -0.42 1.61 1.02 -1.17 -4.75 119.74 120.51 1jjx s LYS 112 Ca 0.00 1.11 -0.21 0.00 0.02 0.00 0.00 55.97 56.89 1jjx s LYS 112 Cb 0.00 -3.00 0.02 0.00 -0.52 0.00 0.00 37.83 34.33 1jjx s LYS 112 CO 0.00 0.42 0.68 1.41 -0.92 0.00 0.00 175.35 176.94 1jjx s MET 113 N -1.70 3.43 -0.45 1.68 -2.45 -0.38 -0.42 119.30 119.01 1jjx s MET 113 Ca 0.43 -0.17 -0.19 0.00 -1.25 0.00 0.00 55.69 54.50 1jjx s MET 113 Cb -0.20 -3.90 0.03 0.00 1.25 0.00 0.00 34.83 32.01 1jjx s MET 113 CO 0.24 -0.95 0.58 0.08 1.05 0.00 0.00 175.02 176.02 1jjx s VAL 114 N 2.90 4.91 -0.40 10.11 1.01 0.36 -1.19 120.40 138.11 1jjx s VAL 114 Ca 0.25 -0.21 -0.22 0.00 0.00 0.00 0.00 61.98 61.81 1jjx s VAL 114 Cb -0.14 -4.19 0.01 0.00 0.00 0.00 0.00 36.38 32.07 1jjx s VAL 114 CO 0.19 -0.62 0.71 -0.32 0.00 0.00 0.00 175.10 175.06 1jjx s MET 115 N 2.57 3.55 -0.39 2.72 0.00 -0.13 -2.15 119.30 125.47 1jjx s MET 115 Ca 0.17 -0.01 -0.14 0.00 0.00 0.00 0.00 55.69 55.71 1jjx s MET 115 Cb -0.16 -3.87 0.01 0.00 0.00 0.00 0.00 34.83 30.81 1jjx s MET 115 CO 0.15 -0.91 0.28 0.99 0.00 0.00 0.00 175.02 175.53 1jjx s THR 116 N 2.97 5.20 -0.34 10.11 2.01 -0.02 -0.79 115.64 134.78 1jjx s THR 116 Ca 0.27 -0.58 -0.10 0.00 0.31 0.00 0.00 61.69 61.59 1jjx s THR 116 Cb -0.13 -3.84 0.01 0.00 0.01 0.00 0.00 72.50 68.54 1jjx s THR 116 CO 0.18 -0.23 0.17 -0.76 -0.69 0.00 0.00 174.62 173.29 1jjx s LEU 117 N 1.68 4.41 0.01 4.42 1.02 0.55 -1.06 118.68 129.70 1jjx s LEU 117 Ca 0.05 -0.79 0.04 0.00 0.02 0.00 0.00 54.13 53.44 1jjx s LEU 117 Cb -0.19 -2.00 -0.01 0.00 0.02 0.00 0.00 46.19 44.01 1jjx s LEU 117 CO 0.10 -0.30 -0.12 0.28 0.02 0.00 0.00 176.35 176.34 1jjx s THR 118 N 1.57 0.90 -0.64 5.49 -1.32 -1.21 -0.53 115.64 119.91 1jjx s THR 118 Ca 0.03 -0.63 0.05 0.00 -1.21 0.00 0.00 61.69 59.92 1jjx s THR 118 Cb -0.18 -0.78 0.16 0.00 -1.51 0.00 0.00 72.50 70.19 1jjx s THR 118 CO 0.06 0.15 0.45 0.12 -2.21 0.00 0.00 174.62 173.19 1jjx s PHE 119 N -0.47 3.19 0.00 9.09 5.36 -0.82 -3.34 117.98 130.99 1jjx s PHE 119 Ca 0.03 -3.17 0.00 0.00 -0.96 0.00 0.00 56.93 52.82 1jjx s PHE 119 Cb -0.05 -2.48 0.00 0.00 -0.34 0.00 0.00 43.02 40.15 1jjx s PHE 119 CO 0.00 -0.60 0.00 0.41 -1.46 0.00 0.00 175.22 173.57 1jjx n GLY 120 N 2.23 1.33 0.12 13.12 0.00 -1.26 -3.24 105.19 117.49 1jjx n GLY 120 Ca 0.19 0.27 -0.18 0.00 0.00 0.00 0.00 46.02 46.30 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 0.40 -3.50 1.61 1.82 -2.01 -3.48 116.42 111.26 1jjx h ASP 121 Ca 0.00 -0.66 -0.53 0.00 -0.39 0.00 0.00 57.03 55.45 1jjx h ASP 121 Cb 0.00 -0.13 -0.03 0.00 0.68 0.00 0.00 39.33 39.85 1jjx h ASP 121 CO 0.00 1.57 0.28 -0.69 -1.61 0.00 0.00 179.24 178.79 1jjx s VAL 122 N -2.59 4.62 -0.11 2.25 1.01 -1.20 -5.06 120.40 119.32 1jjx s VAL 122 Ca -0.13 1.88 -0.00 0.00 0.00 0.00 0.00 61.98 63.73 1jjx s VAL 122 Cb 0.07 -4.24 0.02 0.00 0.00 0.00 0.00 36.38 32.23 1jjx s VAL 122 CO 0.83 0.33 -0.08 -0.69 0.00 0.00 0.00 175.10 175.48 1jjx s VAL 123 N 0.04 1.04 0.17 2.92 1.01 -1.26 -1.95 120.40 122.38 1jjx s VAL 123 Ca 0.44 -0.31 0.07 0.00 0.00 0.00 0.00 61.98 62.17 1jjx s VAL 123 Cb -0.22 -1.05 -0.04 0.00 0.00 0.00 0.00 36.38 35.07 1jjx s VAL 123 CO 0.27 0.37 0.02 0.00 0.00 0.00 0.00 175.10 175.75 1jjx s ALA 124 N 1.58 3.25 -0.17 5.51 0.00 0.31 -4.79 121.76 127.46 1jjx s ALA 124 Ca 0.03 -1.34 -0.02 0.00 0.00 0.00 0.00 51.96 50.63 1jjx s ALA 124 Cb -0.13 -1.05 0.05 0.00 0.00 0.00 0.00 23.12 21.99 1jjx s ALA 124 CO -0.07 0.49 -0.00 0.08 0.00 0.00 0.00 175.76 176.26 1jjx s VAL 125 N -1.71 0.75 -0.21 0.00 1.01 -0.26 -0.33 120.40 119.64 1jjx s VAL 125 Ca 0.28 -0.50 -0.07 0.00 0.00 0.00 0.00 61.98 61.69 1jjx s VAL 125 Cb -0.09 -1.07 -0.03 0.00 0.00 0.00 0.00 36.38 35.18 1jjx s VAL 125 CO 0.19 -0.01 0.05 -0.13 0.00 0.00 0.00 175.10 175.20 1jjx s ARG 126 N 1.78 3.74 -0.28 2.72 0.52 0.03 -0.53 118.95 126.92 1jjx s ARG 126 Ca 0.00 -0.45 -0.06 0.00 -0.52 0.00 0.00 55.73 54.70 1jjx s ARG 126 Cb -0.16 -3.22 0.00 0.00 0.52 0.00 0.00 34.95 32.10 1jjx s ARG 126 CO -0.07 0.01 0.07 -1.01 0.02 0.00 0.00 175.30 174.31 1jjx s HIS 127 N 1.07 3.13 -0.10 -0.53 3.76 -0.41 -0.95 115.29 121.25 1jjx s HIS 127 Ca 0.04 -0.94 0.01 0.00 -0.15 0.00 0.00 55.06 54.02 1jjx s HIS 127 Cb -0.14 -2.24 -0.02 0.00 1.11 0.00 0.00 32.58 31.30 1jjx s HIS 127 CO 0.03 -0.56 -0.15 0.71 -0.85 0.00 0.00 174.74 173.92 1jjx s TYR 128 N 1.50 2.75 0.15 1.40 1.51 -0.33 -0.61 117.35 123.72 1jjx s TYR 128 Ca 0.03 -0.52 0.01 0.00 -1.01 0.00 0.00 57.07 55.58 1jjx s TYR 128 Cb -0.17 -1.76 -0.04 0.00 -0.11 0.00 0.00 41.96 39.88 1jjx s TYR 128 CO 0.02 -0.10 0.31 -1.21 -1.11 0.00 0.00 175.55 173.45 1jjx s GLU 129 N 0.00 3.47 0.18 -0.62 2.02 -0.91 -1.25 118.70 121.59 1jjx s GLU 129 Ca -0.04 -0.48 -0.30 0.00 0.02 0.00 0.00 54.97 54.17 1jjx s GLU 129 Cb -0.14 -2.94 -0.08 0.00 0.10 0.00 0.00 34.13 31.07 1jjx s GLU 129 CO 0.04 0.50 1.15 0.15 0.02 0.00 0.00 175.26 177.12 1jjx s LYS 130 N -3.12 4.54 0.00 1.61 1.02 -1.26 -1.35 119.74 121.19 1jjx s LYS 130 Ca 0.36 1.79 0.13 0.00 0.02 0.00 0.00 55.97 58.27 1jjx s LYS 130 Cb -0.11 -3.26 0.10 0.00 -0.52 0.00 0.00 37.83 34.04 1jjx s LYS 130 CO 0.28 -0.01 0.91 0.00 -0.92 0.00 0.00 175.35 175.62