#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 1.03 0.00 1.45 4.11 -2.03 -2.21 114.58 116.92 1jjx h GLU 2 Ca 0.00 -0.10 -0.00 0.00 0.07 0.00 0.00 59.36 59.33 1jjx h GLU 2 Cb 0.00 -0.21 -0.00 0.00 0.50 0.00 0.00 28.75 29.04 1jjx h GLU 2 CO 0.00 0.74 -0.02 0.00 0.07 0.00 0.00 179.01 179.79 1jjx h ALA 3 N 1.23 1.41 0.00 1.06 0.00 -2.04 -2.89 119.26 118.04 1jjx h ALA 3 Ca 0.27 -0.02 -0.03 0.00 0.00 0.00 0.00 54.91 55.13 1jjx h ALA 3 Cb -0.02 -0.00 -0.00 0.00 0.00 0.00 0.00 17.79 17.76 1jjx h ALA 3 CO -0.05 0.03 -0.14 0.74 0.00 0.00 0.00 179.25 179.83 1jjx h PHE 4 N 0.00 0.00 -0.84 0.00 0.04 -1.82 -3.45 116.94 110.87 1jjx h PHE 4 Ca -0.00 0.00 -0.42 0.00 2.80 0.00 0.00 57.97 60.35 1jjx h PHE 4 Cb 0.06 0.00 -0.07 0.00 2.20 0.00 0.00 35.95 38.15 1jjx h PHE 4 CO 0.00 0.14 1.09 0.00 -0.60 0.00 0.00 178.31 178.94 1jjx s ALA 6 N 8.10 -1.51 0.14 0.00 0.00 -0.77 -4.99 121.76 122.73 1jjx s ALA 6 Ca 0.61 0.08 -0.30 0.00 0.00 0.00 0.00 51.96 52.35 1jjx s ALA 6 Cb -0.03 0.72 -0.07 0.00 0.00 0.00 0.00 23.12 23.74 1jjx s ALA 6 CO -0.03 -0.98 1.05 0.99 0.00 0.00 0.00 175.76 176.79 1jjx s THR 7 N -3.55 4.14 -0.15 0.00 2.01 -1.26 -1.73 115.64 115.10 1jjx s THR 7 Ca 0.10 1.79 0.01 0.00 0.31 0.00 0.00 61.69 63.90 1jjx s THR 7 Cb -0.03 -4.14 0.02 0.00 0.01 0.00 0.00 72.50 68.36 1jjx s THR 7 CO 0.01 0.28 -0.15 0.26 -0.69 0.00 0.00 174.62 174.33 1jjx s TRP 8 N -0.04 2.23 -0.19 4.92 0.52 0.09 -0.61 118.94 125.86 1jjx s TRP 8 Ca 0.49 -1.24 -0.10 0.00 0.02 0.00 0.00 56.10 55.27 1jjx s TRP 8 Cb -0.27 -1.62 -0.05 0.00 -1.15 0.00 0.00 33.47 30.38 1jjx s TRP 8 CO 0.32 -0.66 0.12 0.15 0.02 0.00 0.00 176.95 176.90 1jjx s LYS 9 N 1.39 4.11 -0.16 4.98 1.02 -0.19 -0.99 119.74 129.90 1jjx s LYS 9 Ca 0.03 -0.22 -0.29 0.00 0.02 0.00 0.00 55.97 55.51 1jjx s LYS 9 Cb -0.13 -3.38 -0.03 0.00 -0.52 0.00 0.00 37.83 33.77 1jjx s LYS 9 CO -0.10 0.34 1.45 -1.17 -0.92 0.00 0.00 175.35 174.95 1jjx s LEU 10 N 0.25 4.14 -0.22 3.17 0.20 -1.26 -1.10 118.68 123.86 1jjx s LEU 10 Ca 0.08 1.79 -0.19 0.00 0.69 0.00 0.00 54.13 56.50 1jjx s LEU 10 Cb -0.11 -3.54 -0.18 0.00 -0.43 0.00 0.00 46.19 41.94 1jjx s LEU 10 CO -0.01 -0.93 0.08 0.35 -0.29 0.00 0.00 176.35 175.55 1jjx n THR 11 N 5.68 1.54 -3.62 3.68 -2.24 0.32 -4.96 114.28 114.68 1jjx n THR 11 Ca 0.16 -0.12 -0.22 0.00 -2.27 0.00 0.00 64.05 61.59 1jjx n THR 11 Cb 0.44 -2.00 -0.16 0.00 -2.10 0.00 0.00 70.33 66.51 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 -7.01 1.68 -0.59 3.42 2.47 -1.21 -4.99 114.94 108.72 1jjx s ASN 12 Ca -0.31 -0.25 -0.17 0.00 0.42 0.00 0.00 52.86 52.55 1jjx s ASN 12 Cb 0.08 -0.06 0.13 0.00 -1.45 0.00 0.00 41.25 39.95 1jjx s ASN 12 CO 0.57 -0.31 0.58 -0.94 -3.72 0.00 0.00 177.10 173.29 1jjx s SER 13 N 2.19 6.25 -0.18 -4.21 1.04 -1.26 -1.25 113.70 116.28 1jjx s SER 13 Ca 0.04 -1.81 -0.26 0.00 0.48 0.00 0.00 55.95 54.40 1jjx s SER 13 Cb -0.14 -2.23 -0.01 0.00 0.10 0.00 0.00 66.02 63.73 1jjx s SER 13 CO -0.07 -0.89 0.87 -1.58 0.98 0.00 0.00 173.24 172.55 1jjx s GLN 14 N 1.72 4.29 -1.59 4.02 0.74 0.22 -4.48 119.66 124.57 1jjx s GLN 14 Ca 0.07 1.09 -0.00 0.00 0.05 0.00 0.00 55.36 56.56 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 0.02 -0.39 0.01 -1.71 -0.55 0.00 0.00 175.29 172.67 1jjx n ASN 15 N 5.46 -5.39 -0.02 6.67 5.15 -1.26 -1.19 115.26 124.68 1jjx n ASN 15 Ca 0.06 0.03 -0.14 0.00 -0.60 0.00 0.00 54.58 53.94 1jjx n ASN 15 Cb 0.48 -4.50 -0.02 0.00 -0.53 0.00 0.00 39.78 35.21 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 -0.02 0.92 -0.02 1.20 3.57 -1.89 -3.20 116.94 117.50 1jjx h PHE 16 Ca -0.44 -0.37 0.03 0.00 3.53 0.00 0.00 57.97 60.72 1jjx h PHE 16 Cb 1.33 -0.16 -0.04 0.00 2.79 0.00 0.00 35.95 39.87 1jjx h PHE 16 CO 0.60 1.17 -0.21 0.22 -2.23 0.00 0.00 178.31 177.86 1jjx h ASP 17 N 0.51 -0.62 -0.85 0.41 3.58 -1.95 -0.34 116.42 117.16 1jjx h ASP 17 Ca -0.02 0.09 0.06 0.00 0.42 0.00 0.00 57.03 57.58 1jjx h ASP 17 Cb 1.26 0.26 -0.06 0.00 1.72 0.00 0.00 39.33 42.51 1jjx h ASP 17 CO 0.13 -0.27 0.53 -0.08 -2.88 0.00 0.00 179.24 176.67 1jjx h GLU 18 N -0.32 0.94 -0.27 0.28 4.81 -1.99 -2.12 114.58 115.91 1jjx h GLU 18 Ca 0.07 -0.06 0.02 0.00 -0.13 0.00 0.00 59.36 59.26 1jjx h GLU 18 Cb 0.41 -0.21 -0.03 0.00 0.63 0.00 0.00 28.75 29.55 1jjx h GLU 18 CO -0.21 0.62 0.11 -0.92 -0.73 0.00 0.00 179.01 177.88 1jjx h TYR 19 N 0.97 0.20 -0.26 0.92 3.20 -1.52 -2.18 116.97 118.30 1jjx h TYR 19 Ca 0.37 0.01 0.03 0.00 3.14 0.00 0.00 58.73 62.28 1jjx h TYR 19 Cb 0.16 -0.05 -0.03 0.00 1.54 0.00 0.00 36.73 38.35 1jjx h TYR 19 CO -0.03 0.10 0.09 0.52 -1.64 0.00 0.00 178.16 177.20 1jjx h MET 20 N 0.24 0.21 -0.71 1.82 2.86 -0.74 0.11 114.93 118.71 1jjx h MET 20 Ca 0.12 -0.01 -0.00 0.00 -2.06 0.00 0.00 59.70 57.74 1jjx h MET 20 Cb 0.07 -0.05 -0.03 0.00 0.06 0.00 0.00 31.60 31.65 1jjx h MET 20 CO -0.10 0.14 0.43 1.57 1.06 0.00 0.00 176.91 180.01 1jjx h LYS 21 N 0.21 0.96 -0.77 1.72 2.10 -1.48 -2.50 116.57 116.83 1jjx h LYS 21 Ca 0.11 -0.08 -0.01 0.00 -2.00 0.00 0.00 60.65 58.66 1jjx h LYS 21 Cb 0.07 -0.20 -0.04 0.00 -0.90 0.00 0.00 32.23 31.16 1jjx h LYS 21 CO -0.11 0.68 0.43 0.00 -2.00 0.00 0.00 179.45 178.45 1jjx h ALA 22 N 1.23 0.98 0.00 0.07 0.00 -1.22 -2.93 119.26 117.39 1jjx h ALA 22 Ca 0.26 -0.11 -0.01 0.00 0.00 0.00 0.00 54.91 55.04 1jjx h ALA 22 Cb -0.04 -0.31 -0.00 0.00 0.00 0.00 0.00 17.79 17.44 1jjx h ALA 22 CO -0.05 0.49 -0.05 1.25 0.00 0.00 0.00 179.25 180.89 1jjx h LEU 23 N 1.06 0.00 -1.06 0.00 5.85 -1.00 -3.48 115.31 116.68 1jjx h LEU 23 Ca 0.27 0.00 0.00 0.00 0.84 0.00 0.00 57.88 58.99 1jjx h LEU 23 Cb 0.02 0.00 0.00 0.00 0.37 0.00 0.00 40.66 41.05 1jjx h LEU 23 CO -0.04 0.05 0.00 0.61 -0.34 0.00 0.00 178.44 178.71 1jjx n GLY 24 N -0.69 0.72 3.71 3.75 0.00 -1.08 -5.10 105.19 106.51 1jjx n GLY 24 Ca -0.02 -0.42 -0.30 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 -2.15 4.16 1.04 1.61 -7.23 -0.96 -5.05 120.40 111.81 1jjx s VAL 25 Ca 0.00 -0.92 -0.12 0.00 -1.81 0.00 0.00 61.98 59.14 1jjx s VAL 25 Cb 0.00 -2.99 0.22 0.00 0.56 0.00 0.00 36.38 34.17 1jjx s VAL 25 CO 0.00 0.13 1.08 -0.83 -0.31 0.00 0.00 175.10 175.17 1jjx s GLY 26 N -2.31 1.60 0.19 2.32 0.00 -1.26 -4.73 107.32 103.13 1jjx s GLY 26 Ca 0.27 0.13 -0.09 0.00 0.00 0.00 0.00 44.72 45.02 1jjx s GLY 26 CO 0.19 0.71 1.69 -2.75 0.00 0.00 0.00 173.10 172.94 1jjx h PHE 27 N -2.22 1.14 -0.80 1.90 3.57 -2.01 -1.14 116.94 117.38 1jjx h PHE 27 Ca -0.54 -0.15 0.07 0.00 3.53 0.00 0.00 57.97 60.89 1jjx h PHE 27 Cb 1.30 -0.32 -0.06 0.00 2.79 0.00 0.00 35.95 39.67 1jjx h PHE 27 CO 0.37 0.94 0.48 0.00 -2.23 0.00 0.00 178.31 177.87 1jjx h ALA 28 N 1.06 1.10 -0.52 2.41 0.00 -1.99 -0.70 119.26 120.62 1jjx h ALA 28 Ca 0.21 0.01 -0.02 0.00 0.00 0.00 0.00 54.91 55.10 1jjx h ALA 28 Cb 0.40 -0.19 -0.02 0.00 0.00 0.00 0.00 17.79 17.98 1jjx h ALA 28 CO 0.01 0.19 0.25 1.15 0.00 0.00 0.00 179.25 180.84 1jjx h THR 29 N 0.86 1.20 -0.46 0.00 2.02 -1.89 -0.60 112.91 114.04 1jjx h THR 29 Ca 0.36 -0.56 0.07 0.00 0.77 0.00 0.00 66.41 67.05 1jjx h THR 29 Cb 0.21 0.61 -0.06 0.00 -1.74 0.00 0.00 68.15 67.17 1jjx h THR 29 CO -0.19 0.22 0.10 0.03 0.37 0.00 0.00 175.52 176.06 1jjx h ARG 30 N 0.69 0.24 0.17 6.66 3.08 -1.10 -0.04 114.38 124.08 1jjx h ARG 30 Ca 0.18 -0.01 -0.00 0.00 0.07 0.00 0.00 59.98 60.21 1jjx h ARG 30 Cb 0.12 -0.05 -0.01 0.00 0.08 0.00 0.00 29.97 30.11 1jjx h ARG 30 CO -0.02 0.16 -0.13 1.96 -1.07 0.00 0.00 179.97 180.87 1jjx h GLN 31 N 0.24 -0.29 -0.48 0.04 1.08 -1.01 -1.55 115.11 113.15 1jjx h GLN 31 Ca 0.23 0.02 0.10 0.00 -1.45 0.00 0.00 58.65 57.54 1jjx h GLN 31 Cb 0.28 0.07 -0.10 0.00 -0.05 0.00 0.00 27.48 27.68 1jjx h GLN 31 CO -0.28 -0.19 -0.20 0.28 -0.95 0.00 0.00 178.83 177.48 1jjx h VAL 32 N -0.30 0.38 -0.19 -0.54 2.07 -1.09 -1.81 116.25 114.77 1jjx h VAL 32 Ca -0.01 0.00 -0.06 0.00 0.82 0.00 0.00 66.70 67.45 1jjx h VAL 32 Cb 0.27 0.38 -0.01 0.00 -1.52 0.00 0.00 31.29 30.41 1jjx h VAL 32 CO -0.01 0.00 -0.17 1.23 0.02 0.00 0.00 177.57 178.65 1jjx h GLY 33 N -0.09 0.33 0.89 2.17 0.00 -0.95 -3.30 103.07 102.12 1jjx h GLY 33 Ca 0.23 -0.23 -0.24 0.00 0.00 0.00 0.00 47.33 47.10 1jjx h GLY 33 CO -0.54 0.21 -1.03 3.43 0.00 0.00 0.00 176.54 178.61 1jjx h ASN 34 N 0.29 0.61 0.07 0.19 2.35 -1.16 -3.41 115.58 114.52 1jjx h ASN 34 Ca 0.05 -0.93 -0.14 0.00 -0.55 0.00 0.00 56.30 54.74 1jjx h ASN 34 Cb 0.47 -0.20 -0.01 0.00 0.05 0.00 0.00 38.32 38.63 1jjx h ASN 34 CO 0.03 1.49 -0.48 -0.37 -1.65 0.00 0.00 177.43 176.45 1jjx h VAL 35 N -0.17 1.32 -1.01 2.81 -1.51 -1.43 -3.48 116.25 112.79 1jjx h VAL 35 Ca -0.18 -1.69 -0.49 0.00 -1.23 0.00 0.00 66.70 63.11 1jjx h VAL 35 Cb 1.80 1.70 0.00 0.00 -2.13 0.00 0.00 31.29 32.67 1jjx h VAL 35 CO 0.19 0.52 -0.21 0.28 -1.23 0.00 0.00 177.57 177.12 1jjx s THR 36 N -4.08 2.32 -0.93 7.19 -1.32 -1.24 -5.09 115.64 112.48 1jjx s THR 36 Ca -0.06 -1.14 -0.08 0.00 -1.21 0.00 0.00 61.69 59.19 1jjx s THR 36 Cb 0.12 -2.47 0.24 0.00 -1.51 0.00 0.00 72.50 68.88 1jjx s THR 36 CO 0.82 0.00 0.87 -1.59 -2.21 0.00 0.00 174.62 172.51 1jjx s LYS 37 N -4.44 3.66 -0.16 7.08 0.00 -1.26 -5.02 119.74 119.60 1jjx s LYS 37 Ca 0.53 -2.93 -0.29 0.00 0.00 0.00 0.00 55.97 53.28 1jjx s LYS 37 Cb -0.06 -4.31 -0.03 0.00 0.00 0.00 0.00 37.83 33.43 1jjx s LYS 37 CO 0.33 -1.25 1.54 -1.25 0.00 0.00 0.00 175.35 174.71 1jjx s PRO 38 N -0.72 4.02 -0.25 1.78 0.04 -1.26 -4.74 135.00 133.87 1jjx s PRO 38 Ca 0.25 1.81 -0.11 0.00 0.04 0.00 0.00 61.00 62.99 1jjx s PRO 38 Cb -0.11 -3.96 -0.05 0.00 0.04 0.00 0.00 34.50 30.43 1jjx s PRO 38 CO -0.09 -1.02 0.17 0.99 0.04 0.00 0.00 177.00 177.09 1jjx s THR 39 N 4.43 5.34 -0.41 1.26 2.01 0.04 -4.39 115.64 123.91 1jjx s THR 39 Ca 0.68 0.17 -0.09 0.00 0.31 0.00 0.00 61.69 62.76 1jjx s THR 39 Cb -0.27 -3.50 0.07 0.00 0.01 0.00 0.00 72.50 68.81 1jjx s THR 39 CO 0.26 0.32 0.25 -0.69 -0.69 0.00 0.00 174.62 174.07 1jjx s VAL 40 N 1.22 4.26 -0.53 3.82 1.01 -0.16 -0.69 120.40 129.33 1jjx s VAL 40 Ca 0.07 -1.33 -0.22 0.00 0.00 0.00 0.00 61.98 60.50 1jjx s VAL 40 Cb -0.14 -3.58 0.05 0.00 0.00 0.00 0.00 36.38 32.71 1jjx s VAL 40 CO 0.06 -0.47 0.83 -0.63 0.00 0.00 0.00 175.10 174.89 1jjx s ILE 41 N 1.44 4.56 -0.18 2.22 1.01 0.15 -0.74 121.20 129.66 1jjx s ILE 41 Ca 0.03 0.02 -0.20 0.00 0.00 0.00 0.00 60.65 60.49 1jjx s ILE 41 Cb -0.22 -4.45 -0.03 0.00 0.01 0.00 0.00 42.46 37.76 1jjx s ILE 41 CO 0.03 -1.00 0.60 -0.63 0.00 0.00 0.00 174.94 173.93 1jjx s ILE 42 N 3.49 5.05 -0.17 2.92 1.01 -0.71 -0.62 121.20 132.17 1jjx s ILE 42 Ca 0.25 1.14 -0.07 0.00 0.00 0.00 0.00 60.65 61.97 1jjx s ILE 42 Cb -0.15 -3.92 0.08 0.00 0.01 0.00 0.00 42.46 38.48 1jjx s ILE 42 CO 0.17 0.15 0.38 -0.94 0.00 0.00 0.00 174.94 174.70 1jjx s SER 43 N 1.11 -0.17 -0.60 3.58 1.04 -0.67 -1.85 113.70 116.14 1jjx s SER 43 Ca 0.28 0.87 -0.28 0.00 0.48 0.00 0.00 55.95 57.30 1jjx s SER 43 Cb -0.16 1.07 0.03 0.00 0.10 0.00 0.00 66.02 67.06 1jjx s SER 43 CO 0.11 -0.22 1.27 -1.10 0.98 0.00 0.00 173.24 174.27 1jjx s GLN 44 N 2.30 3.40 -0.49 4.02 -0.21 -1.26 0.12 119.66 127.55 1jjx s GLN 44 Ca -0.03 0.23 -0.10 0.00 0.02 0.00 0.00 55.36 55.48 1jjx s GLN 44 Cb -0.11 -4.07 0.12 0.00 1.00 0.00 0.00 33.01 29.95 1jjx s GLN 44 CO -0.12 -1.83 0.37 -1.21 -2.12 0.00 0.00 175.29 170.38 1jjx s GLU 45 N 5.24 2.55 0.00 2.91 0.41 -0.90 -4.74 118.70 124.18 1jjx s GLU 45 Ca 0.44 -1.78 0.00 0.00 -0.41 0.00 0.00 54.97 53.23 1jjx s GLU 45 Cb -0.08 -3.98 0.00 0.00 -1.78 0.00 0.00 34.13 28.29 1jjx s GLU 45 CO 0.24 -1.21 0.00 0.41 -0.49 0.00 0.00 175.26 174.20 1jjx n GLY 46 N 4.93 2.18 1.97 -1.39 0.00 -1.26 -4.20 105.19 107.42 1jjx n GLY 46 Ca -0.08 -0.16 0.00 0.00 0.00 0.00 0.00 46.02 45.78 1jjx n GLY 46 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 1jjx n ASP 47 N 4.18 -0.15 -4.86 1.61 -0.08 -1.26 -5.16 116.55 110.84 1jjx n ASP 47 Ca 0.00 0.49 -0.31 0.00 -1.51 0.00 0.00 54.79 53.46 1jjx n ASP 47 Cb 0.00 0.40 0.02 0.00 2.34 0.00 0.00 41.12 43.88 1jjx n ASP 47 CO 0.00 0.00 0.00 -1.59 0.12 0.00 0.00 177.20 175.73 1jjx s LYS 48 N -2.00 3.48 -0.31 -0.67 -2.85 -1.26 -4.89 119.74 111.25 1jjx s LYS 48 Ca 0.00 0.80 -0.29 0.00 -1.00 0.00 0.00 55.97 55.48 1jjx s LYS 48 Cb 0.00 -2.06 0.02 0.00 -2.06 0.00 0.00 37.83 33.72 1jjx s LYS 48 CO 0.00 -0.66 1.08 0.08 0.10 0.00 0.00 175.35 175.95 1jjx s VAL 49 N -3.14 4.50 -0.41 1.79 1.01 -0.03 -2.11 120.40 122.01 1jjx s VAL 49 Ca 0.56 1.74 -0.11 0.00 0.00 0.00 0.00 61.98 64.16 1jjx s VAL 49 Cb -0.12 -4.39 0.05 0.00 0.00 0.00 0.00 36.38 31.92 1jjx s VAL 49 CO 0.54 -0.45 0.27 -0.69 0.00 0.00 0.00 175.10 174.76 1jjx s VAL 50 N 3.64 4.62 -0.25 2.92 1.01 0.12 -1.02 120.40 131.45 1jjx s VAL 50 Ca 0.46 -1.07 -0.20 0.00 0.00 0.00 0.00 61.98 61.17 1jjx s VAL 50 Cb -0.13 -3.70 -0.02 0.00 0.00 0.00 0.00 36.38 32.53 1jjx s VAL 50 CO 0.15 -0.40 0.63 -0.63 0.00 0.00 0.00 175.10 174.85 1jjx s ILE 51 N 1.53 4.99 -0.46 2.22 1.01 -0.44 -1.66 121.20 128.38 1jjx s ILE 51 Ca 0.03 1.14 -0.13 0.00 0.00 0.00 0.00 60.65 61.68 1jjx s ILE 51 Cb -0.21 -3.93 0.09 0.00 0.01 0.00 0.00 42.46 38.41 1jjx s ILE 51 CO 0.05 0.04 0.36 -0.13 0.00 0.00 0.00 174.94 175.27 1jjx s ARG 52 N 2.40 2.81 -0.66 2.79 0.52 0.21 -0.92 118.95 126.11 1jjx s ARG 52 Ca 0.26 -1.48 -0.21 0.00 -0.52 0.00 0.00 55.73 53.78 1jjx s ARG 52 Cb -0.16 -4.02 0.09 0.00 0.52 0.00 0.00 34.95 31.38 1jjx s ARG 52 CO 0.09 -1.06 0.89 0.99 0.02 0.00 0.00 175.30 176.22 1jjx s THR 53 N 1.54 4.53 -0.60 0.02 2.01 -0.15 -0.67 115.64 122.31 1jjx s THR 53 Ca 0.04 -0.68 -0.20 0.00 0.31 0.00 0.00 61.69 61.16 1jjx s THR 53 Cb -0.25 -4.62 0.08 0.00 0.01 0.00 0.00 72.50 67.72 1jjx s THR 53 CO 0.04 -1.35 0.79 -0.76 -0.69 0.00 0.00 174.62 172.65 1jjx s LEU 54 N 3.47 4.94 0.00 4.42 1.02 0.13 -1.29 118.68 131.37 1jjx s LEU 54 Ca 0.19 -1.16 0.00 0.00 0.02 0.00 0.00 54.13 53.18 1jjx s LEU 54 Cb -0.19 -2.39 0.00 0.00 0.02 0.00 0.00 46.19 43.63 1jjx s LEU 54 CO 0.07 -1.19 0.77 -0.24 0.02 0.00 0.00 176.35 175.78 1jjx n SER 55 N 6.80 2.17 0.00 2.29 2.88 -0.02 -0.78 113.62 126.97 1jjx n SER 55 Ca -0.07 -1.82 0.00 0.00 -1.33 0.00 0.00 58.87 55.65 1jjx n SER 55 Cb 0.44 -0.46 0.00 0.00 -0.75 0.00 0.00 64.21 63.44 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 0.39 0.00 0.07 2.46 -2.24 -1.26 -4.33 114.28 109.36 1jjx n THR 56 Ca 0.00 0.00 -0.10 0.00 -2.27 0.00 0.00 64.05 61.68 1jjx n THR 56 Cb 0.39 0.00 -0.13 0.00 -2.10 0.00 0.00 70.33 68.49 1jjx n THR 56 CO 0.00 0.00 0.00 -0.26 -0.57 0.00 0.00 175.07 174.24 1jjx h PHE 57 N 0.00 0.18 -3.42 4.78 0.04 -1.98 -3.47 116.94 113.06 1jjx h PHE 57 Ca 0.00 -0.13 -0.38 0.00 2.80 0.00 0.00 57.97 60.26 1jjx h PHE 57 Cb 0.00 -0.01 -0.35 0.00 2.20 0.00 0.00 35.95 37.79 1jjx h PHE 57 CO 0.00 1.11 -0.76 0.15 -0.60 0.00 0.00 178.31 178.22 1jjx s LYS 58 N -2.68 0.47 -0.57 1.51 -0.14 -1.26 -5.12 119.74 111.95 1jjx s LYS 58 Ca -0.02 0.06 -0.23 0.00 -1.36 0.00 0.00 55.97 54.42 1jjx s LYS 58 Cb 0.09 -0.67 0.05 0.00 -1.68 0.00 0.00 37.83 35.62 1jjx s LYS 58 CO 0.84 -0.17 0.88 1.21 -0.76 0.00 0.00 175.35 177.35 1jjx s ASN 59 N 1.27 6.28 -0.52 2.83 2.47 -1.26 -0.84 114.94 125.17 1jjx s ASN 59 Ca -0.06 -0.63 -0.14 0.00 0.42 0.00 0.00 52.86 52.45 1jjx s ASN 59 Cb -0.13 -2.40 0.13 0.00 -1.45 0.00 0.00 41.25 37.39 1jjx s ASN 59 CO -0.02 -1.20 0.46 0.42 -3.72 0.00 0.00 177.10 173.03 1jjx s THR 60 N 3.68 4.92 -0.21 -5.21 -4.23 -0.41 -4.98 115.64 109.19 1jjx s THR 60 Ca 0.25 -1.59 -0.12 0.00 -1.18 0.00 0.00 61.69 59.05 1jjx s THR 60 Cb -0.15 -4.17 -0.05 0.00 1.34 0.00 0.00 72.50 69.47 1jjx s THR 60 CO 0.15 -0.84 0.23 -0.70 -0.54 0.00 0.00 174.62 172.92 1jjx s GLU 61 N 1.52 4.15 -0.13 3.99 2.12 -1.26 -0.98 118.70 128.10 1jjx s GLU 61 Ca 0.04 -0.09 -0.01 0.00 0.36 0.00 0.00 54.97 55.27 1jjx s GLU 61 Cb -0.29 -3.50 0.04 0.00 0.26 0.00 0.00 34.13 30.64 1jjx s GLU 61 CO 0.02 0.11 -0.03 0.96 -0.54 0.00 0.00 175.26 175.77 1jjx s ILE 62 N 0.90 0.83 -0.19 -3.70 -4.36 -0.10 -5.01 121.20 109.57 1jjx s ILE 62 Ca 0.12 -0.36 -0.11 0.00 -0.26 0.00 0.00 60.65 60.04 1jjx s ILE 62 Cb -0.13 -1.01 -0.05 0.00 1.25 0.00 0.00 42.46 42.52 1jjx s ILE 62 CO 0.04 0.17 0.19 -0.94 0.24 0.00 0.00 174.94 174.65 1jjx s SER 63 N 1.76 6.29 -0.14 4.36 1.04 -1.26 -1.33 113.70 124.42 1jjx s SER 63 Ca 0.03 0.33 -0.23 0.00 0.48 0.00 0.00 55.95 56.56 1jjx s SER 63 Cb -0.14 -2.13 0.06 0.00 0.10 0.00 0.00 66.02 63.91 1jjx s SER 63 CO -0.07 0.14 0.58 0.72 0.98 0.00 0.00 173.24 175.59 1jjx s PHE 64 N 0.43 -0.59 0.50 5.02 -0.12 -0.19 -4.99 117.98 118.04 1jjx s PHE 64 Ca 0.11 1.28 -0.08 0.00 -0.05 0.00 0.00 56.93 58.19 1jjx s PHE 64 Cb -0.12 0.26 -0.05 0.00 -0.63 0.00 0.00 43.02 42.49 1jjx s PHE 64 CO 0.00 -0.41 0.85 -0.65 -0.05 0.00 0.00 175.22 174.97 1jjx s GLN 65 N -0.36 3.63 -0.18 1.99 -0.21 -1.26 -0.85 119.66 122.42 1jjx s GLN 65 Ca -0.05 0.44 -0.29 0.00 0.02 0.00 0.00 55.36 55.48 1jjx s GLN 65 Cb -0.03 -2.29 -0.03 0.00 1.00 0.00 0.00 33.01 31.66 1jjx s GLN 65 CO 0.04 -0.26 1.61 -0.51 -2.12 0.00 0.00 175.29 174.04 1jjx s LEU 66 N -4.62 4.01 0.00 2.90 1.43 -1.26 -1.56 118.68 119.57 1jjx s LEU 66 Ca 0.51 1.77 0.00 0.00 -1.03 0.00 0.00 54.13 55.38 1jjx s LEU 66 Cb -0.10 -3.53 0.00 0.00 0.03 0.00 0.00 46.19 42.58 1jjx s LEU 66 CO 0.43 -1.16 0.00 0.61 0.23 0.00 0.00 176.35 176.47 1jjx n GLY 67 N 4.48 0.91 3.69 -3.19 0.00 0.02 -4.99 105.19 106.11 1jjx n GLY 67 Ca 0.18 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.79 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 -0.60 4.41 -0.40 1.61 2.12 -0.60 -4.86 118.70 120.37 1jjx s GLU 68 Ca 0.00 1.20 -0.26 0.00 0.36 0.00 0.00 54.97 56.26 1jjx s GLU 68 Cb 0.00 -3.52 0.02 0.00 0.26 0.00 0.00 34.13 30.89 1jjx s GLU 68 CO 0.00 -0.20 0.97 -2.00 -0.54 0.00 0.00 175.26 173.49 1jjx s GLU 69 N 1.65 3.78 -0.01 4.30 2.12 -1.26 -4.23 118.70 125.05 1jjx s GLU 69 Ca 0.44 0.53 0.08 0.00 0.36 0.00 0.00 54.97 56.37 1jjx s GLU 69 Cb -0.18 -3.84 -0.02 0.00 0.26 0.00 0.00 34.13 30.35 1jjx s GLU 69 CO 0.18 -1.07 -0.24 -0.59 -0.54 0.00 0.00 175.26 173.00 1jjx s PHE 70 N 3.70 2.15 0.06 5.30 -0.71 -0.59 -4.91 117.98 122.98 1jjx s PHE 70 Ca 0.40 -0.41 -0.30 0.00 -1.04 0.00 0.00 56.93 55.58 1jjx s PHE 70 Cb -0.11 -1.38 -0.05 0.00 -1.21 0.00 0.00 43.02 40.28 1jjx s PHE 70 CO 0.22 -0.02 1.11 -0.51 -1.34 0.00 0.00 175.22 174.68 1jjx s ASP 71 N -0.63 7.20 -0.27 1.98 1.01 -1.26 -0.84 116.67 123.86 1jjx s ASP 71 Ca 0.09 1.91 -0.02 0.00 0.71 0.00 0.00 52.55 55.25 1jjx s ASP 71 Cb -0.09 -2.58 0.09 0.00 1.01 0.00 0.00 42.92 41.34 1jjx s ASP 71 CO -0.01 -0.36 0.08 -0.70 0.21 0.00 0.00 175.17 174.39 1jjx s GLU 72 N 0.83 0.70 -0.49 8.23 2.12 -0.42 -4.97 118.70 124.69 1jjx s GLU 72 Ca 0.55 -0.85 -0.21 0.00 0.36 0.00 0.00 54.97 54.82 1jjx s GLU 72 Cb -0.27 -1.98 0.04 0.00 0.26 0.00 0.00 34.13 32.18 1jjx s GLU 72 CO 0.30 -0.88 0.72 0.99 -0.54 0.00 0.00 175.26 175.85 1jjx s THR 73 N 1.71 4.73 0.66 -1.70 2.01 -1.26 -1.27 115.64 120.52 1jjx s THR 73 Ca 0.06 -0.07 -0.11 0.00 0.31 0.00 0.00 61.69 61.88 1jjx s THR 73 Cb -0.17 -4.33 -0.01 0.00 0.01 0.00 0.00 72.50 67.99 1jjx s THR 73 CO -0.21 -0.81 1.06 0.42 -0.69 0.00 0.00 174.62 174.39 1jjx s THR 74 N 3.05 4.09 0.62 -0.82 -4.23 -0.67 -4.91 115.64 112.77 1jjx s THR 74 Ca 0.22 0.67 0.30 0.00 -1.18 0.00 0.00 61.69 61.70 1jjx s THR 74 Cb -0.16 -3.67 0.36 0.00 1.34 0.00 0.00 72.50 70.37 1jjx s THR 74 CO 0.16 -0.88 2.03 0.00 -0.54 0.00 0.00 174.62 175.40 1jjx h ALA 75 N -0.48 1.70 -0.03 3.99 0.00 -1.97 -1.01 119.26 121.46 1jjx h ALA 75 Ca -0.44 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 54.46 1jjx h ALA 75 Cb 1.22 0.01 0.00 0.00 0.00 0.00 0.00 17.79 19.03 1jjx h ALA 75 CO 0.63 -0.37 0.00 -3.47 0.00 0.00 0.00 179.25 176.04 1jjx n ASP 76 N -3.49 0.48 -2.28 0.00 2.03 -1.26 -5.00 116.55 107.03 1jjx n ASP 76 Ca 0.02 -1.34 -0.00 0.00 0.52 0.00 0.00 54.79 53.99 1jjx n ASP 76 Cb 0.39 -0.02 0.00 0.00 -0.72 0.00 0.00 41.12 40.78 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 -0.55 -4.90 -3.70 1.67 8.00 -0.38 -4.94 116.55 111.75 1jjx n ASP 77 Ca 0.18 -0.03 -0.13 0.00 0.71 0.00 0.00 54.79 55.52 1jjx n ASP 77 Cb 0.16 -3.16 -0.14 0.00 -0.02 0.00 0.00 41.12 37.97 1jjx n ASP 77 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 1jjx s ARG 78 N -2.98 0.15 -0.52 -1.24 1.70 -1.26 -4.96 118.95 109.84 1jjx s ARG 78 Ca 0.00 0.58 -0.21 0.00 -0.47 0.00 0.00 55.73 55.63 1jjx s ARG 78 Cb -0.00 -0.12 0.05 0.00 -0.57 0.00 0.00 34.95 34.31 1jjx s ARG 78 CO 0.37 -0.22 0.72 0.54 -1.08 0.00 0.00 175.30 175.64 1jjx s ASN 79 N 1.70 6.26 -0.11 -2.89 4.22 -1.26 -1.67 114.94 121.19 1jjx s ASN 79 Ca -0.05 -0.75 -0.02 0.00 -2.14 0.00 0.00 52.86 49.90 1jjx s ASN 79 Cb -0.11 -2.34 -0.03 0.00 1.28 0.00 0.00 41.25 40.05 1jjx s ASN 79 CO -0.08 -1.00 -0.04 0.00 -2.04 0.00 0.00 177.10 173.94 1jjx s LYS 81 N -0.27 3.00 -0.20 0.00 -0.14 -0.13 -1.30 119.74 120.70 1jjx s LYS 81 Ca 0.05 0.35 -0.08 0.00 -1.36 0.00 0.00 55.97 54.92 1jjx s LYS 81 Cb -0.13 -4.25 -0.04 0.00 -1.68 0.00 0.00 37.83 31.73 1jjx s LYS 81 CO 0.02 -2.32 0.09 -1.12 -0.76 0.00 0.00 175.35 171.26 1jjx s SER 82 N 5.77 5.78 -0.15 2.83 0.01 -0.02 -1.56 113.70 126.36 1jjx s SER 82 Ca 0.54 0.10 0.01 0.00 1.31 0.00 0.00 55.95 57.91 1jjx s SER 82 Cb -0.11 -2.00 0.02 0.00 0.21 0.00 0.00 66.02 64.13 1jjx s SER 82 CO 0.21 0.15 -0.17 -0.69 0.41 0.00 0.00 173.24 173.15 1jjx s VAL 83 N 0.51 1.74 -0.38 3.43 1.01 -0.67 -1.54 120.40 124.50 1jjx s VAL 83 Ca 0.05 -0.75 -0.11 0.00 0.00 0.00 0.00 61.98 61.16 1jjx s VAL 83 Cb -0.12 -1.59 0.03 0.00 0.00 0.00 0.00 36.38 34.70 1jjx s VAL 83 CO 0.00 0.49 0.22 -0.69 0.00 0.00 0.00 175.10 175.12 1jjx s VAL 84 N 1.24 4.57 -0.15 2.92 1.01 -1.26 -0.51 120.40 128.22 1jjx s VAL 84 Ca 0.01 -0.92 -0.03 0.00 0.00 0.00 0.00 61.98 61.04 1jjx s VAL 84 Cb -0.14 -3.58 -0.02 0.00 0.00 0.00 0.00 36.38 32.64 1jjx s VAL 84 CO -0.08 -0.28 -0.06 -0.94 0.00 0.00 0.00 175.10 173.74 1jjx s SER 85 N 1.63 4.58 -0.67 3.32 1.04 -0.78 -0.80 113.70 122.01 1jjx s SER 85 Ca 0.02 -0.18 -0.23 0.00 0.48 0.00 0.00 55.95 56.04 1jjx s SER 85 Cb -0.20 -1.73 0.07 0.00 0.10 0.00 0.00 66.02 64.26 1jjx s SER 85 CO 0.06 0.17 0.98 -0.22 0.98 0.00 0.00 173.24 175.22 1jjx s LEU 86 N 0.34 4.36 -1.08 2.42 0.20 -1.26 -0.63 118.68 123.04 1jjx s LEU 86 Ca -0.06 -1.01 -0.06 0.00 0.69 0.00 0.00 54.13 53.69 1jjx s LEU 86 Cb -0.15 -2.42 0.29 0.00 -0.43 0.00 0.00 46.19 43.48 1jjx s LEU 86 CO 0.04 -1.44 1.23 -0.67 -0.29 0.00 0.00 176.35 175.22 1jjx n ASP 87 N 7.73 5.76 -2.59 3.68 -0.08 0.50 -4.79 116.55 126.76 1jjx n ASP 87 Ca -0.03 -3.21 -0.02 0.00 -1.51 0.00 0.00 54.79 50.03 1jjx n ASP 87 Cb 0.46 -1.29 0.01 0.00 2.34 0.00 0.00 41.12 42.63 1jjx n ASP 87 CO 0.00 0.00 0.00 0.61 0.12 0.00 0.00 177.20 177.93 1jjx n GLY 88 N 2.04 -0.86 2.55 0.27 0.00 -1.26 -3.61 105.19 104.33 1jjx n GLY 88 Ca 0.25 0.27 -0.21 0.00 0.00 0.00 0.00 46.02 46.33 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 -1.74 -5.57 -3.74 1.61 8.00 -1.26 -5.02 116.55 108.83 1jjx n ASP 89 Ca -0.01 0.39 -0.28 0.00 0.71 0.00 0.00 54.79 55.59 1jjx n ASP 89 Cb 0.52 -4.81 -0.16 0.00 -0.02 0.00 0.00 41.12 36.64 1jjx n ASP 89 CO 0.00 0.00 0.00 -0.54 -0.39 0.00 0.00 177.20 176.27 1jjx s LYS 90 N -4.05 0.72 -0.63 -1.24 1.02 -1.24 -3.90 119.74 110.43 1jjx s LYS 90 Ca 0.00 -0.61 -0.26 0.00 0.02 0.00 0.00 55.97 55.13 1jjx s LYS 90 Cb 0.00 -2.08 0.04 0.00 -0.52 0.00 0.00 37.83 35.27 1jjx s LYS 90 CO 0.00 -0.73 1.11 -0.51 -0.92 0.00 0.00 175.35 174.30 1jjx s LEU 91 N 1.78 3.71 -0.56 3.17 1.43 0.50 -0.37 118.68 128.34 1jjx s LEU 91 Ca 0.01 -0.36 -0.17 0.00 -1.03 0.00 0.00 54.13 52.58 1jjx s LEU 91 Cb -0.17 -2.78 0.11 0.00 0.03 0.00 0.00 46.19 43.38 1jjx s LEU 91 CO -0.13 -1.50 0.59 -0.69 0.23 0.00 0.00 176.35 174.85 1jjx s VAL 92 N 4.75 5.03 -0.52 -1.59 1.01 0.20 -0.71 120.40 128.57 1jjx s VAL 92 Ca 0.34 -1.22 -0.25 0.00 0.00 0.00 0.00 61.98 60.84 1jjx s VAL 92 Cb -0.11 -4.39 0.03 0.00 0.00 0.00 0.00 36.38 31.92 1jjx s VAL 92 CO 0.18 -0.96 0.98 -2.28 0.00 0.00 0.00 175.10 173.02 1jjx s HIS 93 N 2.11 2.81 -0.49 5.22 2.46 -0.44 -1.87 115.29 125.09 1jjx s HIS 93 Ca 0.07 0.22 -0.16 0.00 0.47 0.00 0.00 55.06 55.66 1jjx s HIS 93 Cb -0.27 -4.12 0.09 0.00 -0.13 0.00 0.00 32.58 28.15 1jjx s HIS 93 CO 0.05 -1.30 0.44 0.42 -2.47 0.00 0.00 174.74 171.89 1jjx s ILE 94 N 4.05 5.20 -0.28 0.89 1.01 0.34 -1.11 121.20 131.29 1jjx s ILE 94 Ca 0.35 -1.13 -0.19 0.00 0.00 0.00 0.00 60.65 59.68 1jjx s ILE 94 Cb -0.11 -4.20 -0.02 0.00 0.01 0.00 0.00 42.46 38.15 1jjx s ILE 94 CO 0.23 -0.68 0.58 -1.10 0.00 0.00 0.00 174.94 173.98 1jjx s GLN 95 N 1.72 4.01 -0.30 2.79 -0.21 -0.25 -1.66 119.66 125.76 1jjx s GLN 95 Ca 0.05 0.36 -0.04 0.00 0.02 0.00 0.00 55.36 55.75 1jjx s GLN 95 Cb -0.25 -3.68 0.03 0.00 1.00 0.00 0.00 33.01 30.11 1jjx s GLN 95 CO 0.06 -0.45 0.02 0.15 -2.12 0.00 0.00 175.29 172.95 1jjx s LYS 96 N 2.46 2.68 -0.03 2.91 1.02 -0.60 -2.59 119.74 125.59 1jjx s LYS 96 Ca 0.24 -1.11 -0.01 0.00 0.02 0.00 0.00 55.97 55.11 1jjx s LYS 96 Cb -0.15 -3.23 0.03 0.00 -0.52 0.00 0.00 37.83 33.95 1jjx s LYS 96 CO 0.10 -0.55 0.03 1.67 -0.92 0.00 0.00 175.35 175.68 1jjx s TRP 97 N 1.35 0.15 -1.36 3.18 -2.14 -0.54 -0.95 118.94 118.62 1jjx s TRP 97 Ca -0.02 0.13 -0.00 0.00 2.66 0.00 0.00 56.10 58.87 1jjx s TRP 97 Cb -0.19 -0.40 0.00 0.00 -3.10 0.00 0.00 33.47 29.78 1jjx s TRP 97 CO -0.00 -0.15 0.55 -0.25 -2.66 0.00 0.00 176.95 174.43 1jjx n ASP 98 N 4.65 -0.70 0.00 -2.66 8.00 -1.26 -0.99 116.55 123.59 1jjx n ASP 98 Ca -0.17 -0.92 0.00 0.00 0.71 0.00 0.00 54.79 54.41 1jjx n ASP 98 Cb 0.50 -3.52 0.00 0.00 -0.02 0.00 0.00 41.12 38.08 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 -1.79 0.50 3.23 0.44 0.00 -1.26 -5.04 105.19 101.26 1jjx n GLY 99 Ca -0.31 0.00 -0.28 0.00 0.00 0.00 0.00 46.02 45.44 1jjx n GLY 99 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1jjx s LYS 100 N -0.52 1.72 -0.06 1.61 1.02 -0.16 -5.14 119.74 118.20 1jjx s LYS 100 Ca 0.00 -0.78 -0.00 0.00 0.02 0.00 0.00 55.97 55.21 1jjx s LYS 100 Cb 0.00 -1.67 0.03 0.00 -0.52 0.00 0.00 37.83 35.67 1jjx s LYS 100 CO 0.00 0.46 -0.02 -2.00 -0.92 0.00 0.00 175.35 172.87 1jjx s GLU 101 N -0.55 0.70 -0.06 1.68 2.12 -1.26 -1.47 118.70 119.87 1jjx s GLU 101 Ca 0.08 0.02 0.04 0.00 0.36 0.00 0.00 54.97 55.47 1jjx s GLU 101 Cb -0.08 -0.93 -0.02 0.00 0.26 0.00 0.00 34.13 33.36 1jjx s GLU 101 CO -0.01 -0.22 -0.17 -0.08 -0.54 0.00 0.00 175.26 174.24 1jjx s THR 102 N 1.57 2.76 -0.17 -1.70 -1.32 -1.07 -4.55 115.64 111.16 1jjx s THR 102 Ca -0.01 -0.82 -0.04 0.00 -1.21 0.00 0.00 61.69 59.61 1jjx s THR 102 Cb -0.13 -2.07 -0.03 0.00 -1.51 0.00 0.00 72.50 68.76 1jjx s THR 102 CO -0.04 0.57 -0.03 0.54 -2.21 0.00 0.00 174.62 173.46 1jjx s ASN 103 N -0.42 4.76 -0.36 8.08 6.03 -1.20 -1.09 114.94 130.74 1jjx s ASN 103 Ca 0.05 -0.17 -0.10 0.00 -1.03 0.00 0.00 52.86 51.61 1jjx s ASN 103 Cb -0.12 -1.79 0.03 0.00 -3.03 0.00 0.00 41.25 36.34 1jjx s ASN 103 CO 0.02 0.13 0.18 -0.36 -2.03 0.00 0.00 177.10 175.04 1jjx s PHE 104 N 0.58 3.25 -0.61 1.54 0.08 -0.27 -2.89 117.98 119.66 1jjx s PHE 104 Ca -0.02 -1.09 -0.20 0.00 0.12 0.00 0.00 56.93 55.74 1jjx s PHE 104 Cb -0.14 -2.39 0.08 0.00 -0.57 0.00 0.00 43.02 40.00 1jjx s PHE 104 CO 0.02 -0.67 0.80 0.08 -0.10 0.00 0.00 175.22 175.35 1jjx s VAL 105 N 1.51 4.63 -0.44 -0.44 1.01 0.35 -1.32 120.40 125.70 1jjx s VAL 105 Ca 0.01 -0.67 -0.25 0.00 0.00 0.00 0.00 61.98 61.07 1jjx s VAL 105 Cb -0.19 -4.54 0.02 0.00 0.00 0.00 0.00 36.38 31.67 1jjx s VAL 105 CO 0.06 -1.21 0.91 -0.13 0.00 0.00 0.00 175.10 174.72 1jjx s ARG 106 N 3.22 3.60 -0.06 2.72 3.00 0.11 -1.28 118.95 130.27 1jjx s ARG 106 Ca 0.16 0.24 0.02 0.00 0.00 0.00 0.00 55.73 56.15 1jjx s ARG 106 Cb -0.21 -3.90 0.02 0.00 0.00 0.00 0.00 34.95 30.86 1jjx s ARG 106 CO 0.09 -1.15 -0.10 -1.83 0.00 0.00 0.00 175.30 172.31 1jjx s GLU 107 N 3.65 1.42 -0.35 3.54 -1.05 -1.09 -0.37 118.70 124.44 1jjx s GLU 107 Ca 0.37 -0.31 -0.29 0.00 -0.15 0.00 0.00 54.97 54.58 1jjx s GLU 107 Cb -0.11 -1.22 0.01 0.00 -0.44 0.00 0.00 34.13 32.37 1jjx s GLU 107 CO 0.24 -0.01 1.33 0.42 0.95 0.00 0.00 175.26 178.19 1jjx s ILE 108 N 0.75 4.06 -0.34 1.83 -1.09 -1.25 -0.53 121.20 124.62 1jjx s ILE 108 Ca -0.13 1.16 -0.00 0.00 -2.23 0.00 0.00 60.65 59.44 1jjx s ILE 108 Cb -0.15 -4.21 0.11 0.00 -1.58 0.00 0.00 42.46 36.63 1jjx s ILE 108 CO 0.02 -0.61 0.15 -0.75 -1.23 0.00 0.00 174.94 172.52 1jjx s LYS 109 N 4.46 0.77 -1.09 2.79 2.20 0.30 -4.85 119.74 124.31 1jjx s LYS 109 Ca 0.57 -1.26 -0.18 0.00 -0.36 0.00 0.00 55.97 54.74 1jjx s LYS 109 Cb -0.15 -1.90 -0.01 0.00 -1.51 0.00 0.00 37.83 34.26 1jjx s LYS 109 CO 0.27 -1.06 0.79 -3.47 -0.36 0.00 0.00 175.35 171.52 1jjx n ASP 110 N 4.50 -5.52 0.00 1.43 2.03 -1.26 -3.24 116.55 114.48 1jjx n ASP 110 Ca 0.02 -0.95 0.00 0.00 0.52 0.00 0.00 54.79 54.38 1jjx n ASP 110 Cb 0.40 -3.47 0.00 0.00 -0.72 0.00 0.00 41.12 37.32 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 -1.66 1.87 3.81 0.27 0.00 -1.26 -5.02 105.19 103.19 1jjx n GLY 111 Ca -0.10 -0.24 -0.35 0.00 0.00 0.00 0.00 46.02 45.34 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 4.35 -0.60 1.61 1.02 -1.20 -4.76 119.74 120.16 1jjx s LYS 112 Ca 0.00 1.09 -0.26 0.00 0.02 0.00 0.00 55.97 56.81 1jjx s LYS 112 Cb 0.00 -2.63 0.04 0.00 -0.52 0.00 0.00 37.83 34.72 1jjx s LYS 112 CO 0.00 0.22 1.12 1.41 -0.92 0.00 0.00 175.35 177.18 1jjx s MET 113 N -2.41 3.39 -0.58 1.68 -2.45 0.60 -0.54 119.30 118.99 1jjx s MET 113 Ca 0.52 -0.04 -0.21 0.00 -1.25 0.00 0.00 55.69 54.71 1jjx s MET 113 Cb -0.15 -4.06 0.07 0.00 1.25 0.00 0.00 34.83 31.94 1jjx s MET 113 CO 0.20 -1.70 0.78 0.08 1.05 0.00 0.00 175.02 175.43 1jjx s VAL 114 N 4.72 4.65 -0.51 10.11 1.01 0.31 -0.56 120.40 140.13 1jjx s VAL 114 Ca 0.37 -0.52 -0.27 0.00 0.00 0.00 0.00 61.98 61.56 1jjx s VAL 114 Cb -0.10 -4.49 0.03 0.00 0.00 0.00 0.00 36.38 31.82 1jjx s VAL 114 CO 0.21 -1.12 1.03 -0.32 0.00 0.00 0.00 175.10 174.90 1jjx s MET 115 N 3.19 3.53 -0.34 2.72 0.00 -0.24 -2.66 119.30 125.50 1jjx s MET 115 Ca 0.18 0.19 -0.13 0.00 0.00 0.00 0.00 55.69 55.92 1jjx s MET 115 Cb -0.19 -3.97 -0.02 0.00 0.00 0.00 0.00 34.83 30.66 1jjx s MET 115 CO 0.10 -1.41 0.25 0.99 0.00 0.00 0.00 175.02 174.96 1jjx s THR 116 N 4.20 5.28 -0.25 10.11 2.01 -0.40 -0.61 115.64 135.97 1jjx s THR 116 Ca 0.39 -0.22 -0.04 0.00 0.31 0.00 0.00 61.69 62.13 1jjx s THR 116 Cb -0.09 -3.73 0.00 0.00 0.01 0.00 0.00 72.50 68.69 1jjx s THR 116 CO 0.26 -0.03 -0.00 -0.76 -0.69 0.00 0.00 174.62 173.40 1jjx s LEU 117 N 1.74 3.27 -0.01 4.42 1.02 0.37 -0.49 118.68 129.00 1jjx s LEU 117 Ca 0.06 -0.57 0.01 0.00 0.02 0.00 0.00 54.13 53.65 1jjx s LEU 117 Cb -0.17 -1.78 0.00 0.00 0.02 0.00 0.00 46.19 44.26 1jjx s LEU 117 CO 0.11 -0.09 -0.03 0.28 0.02 0.00 0.00 176.35 176.63 1jjx s THR 118 N 1.46 0.28 -0.33 5.49 -1.32 -1.14 -0.60 115.64 119.47 1jjx s THR 118 Ca 0.04 -0.12 0.02 0.00 -1.21 0.00 0.00 61.69 60.42 1jjx s THR 118 Cb -0.16 -0.26 0.10 0.00 -1.51 0.00 0.00 72.50 70.68 1jjx s THR 118 CO -0.01 0.09 0.07 0.12 -2.21 0.00 0.00 174.62 172.68 1jjx s PHE 119 N 0.11 3.07 0.00 9.09 5.36 -0.88 -3.22 117.98 131.51 1jjx s PHE 119 Ca -0.01 -2.59 0.00 0.00 -0.96 0.00 0.00 56.93 53.38 1jjx s PHE 119 Cb -0.04 -2.52 0.00 0.00 -0.34 0.00 0.00 43.02 40.12 1jjx s PHE 119 CO -0.00 -0.92 0.00 0.41 -1.46 0.00 0.00 175.22 173.24 1jjx n GLY 120 N 4.44 1.53 2.55 13.12 0.00 -1.26 -2.88 105.19 122.69 1jjx n GLY 120 Ca 0.02 0.21 -0.16 0.00 0.00 0.00 0.00 46.02 46.09 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 5.14 2.23 -3.71 1.61 2.03 -1.26 -5.07 116.55 117.52 1jjx n ASP 121 Ca 0.00 -3.05 -0.18 0.00 0.52 0.00 0.00 54.79 52.07 1jjx n ASP 121 Cb 0.00 -0.54 -0.17 0.00 -0.72 0.00 0.00 41.12 39.69 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 -3.59 -0.08 -0.11 5.18 1.01 -1.14 -5.16 120.40 116.51 1jjx s VAL 122 Ca 0.36 0.34 0.03 0.00 0.00 0.00 0.00 61.98 62.70 1jjx s VAL 122 Cb 0.41 -0.13 0.01 0.00 0.00 0.00 0.00 36.38 36.67 1jjx s VAL 122 CO -0.05 0.15 -0.18 -0.69 0.00 0.00 0.00 175.10 174.33 1jjx s VAL 123 N 1.73 1.70 0.13 2.92 1.01 -1.26 -2.08 120.40 124.55 1jjx s VAL 123 Ca -0.01 -0.78 0.10 0.00 0.00 0.00 0.00 61.98 61.29 1jjx s VAL 123 Cb -0.12 -1.51 -0.04 0.00 0.00 0.00 0.00 36.38 34.70 1jjx s VAL 123 CO -0.03 0.48 -0.20 0.00 0.00 0.00 0.00 175.10 175.35 1jjx s ALA 124 N 0.74 2.63 -0.16 5.51 0.00 0.23 -4.75 121.76 125.97 1jjx s ALA 124 Ca -0.11 -1.41 -0.01 0.00 0.00 0.00 0.00 51.96 50.43 1jjx s ALA 124 Cb -0.16 -0.58 0.05 0.00 0.00 0.00 0.00 23.12 22.43 1jjx s ALA 124 CO 0.02 0.56 -0.01 0.08 0.00 0.00 0.00 175.76 176.40 1jjx s VAL 125 N -1.21 0.80 -0.28 0.00 1.01 -0.33 -0.48 120.40 119.90 1jjx s VAL 125 Ca 0.18 -0.49 -0.05 0.00 0.00 0.00 0.00 61.98 61.62 1jjx s VAL 125 Cb -0.10 -1.08 0.02 0.00 0.00 0.00 0.00 36.38 35.21 1jjx s VAL 125 CO 0.10 0.03 0.03 -0.13 0.00 0.00 0.00 175.10 175.13 1jjx s ARG 126 N 1.76 2.95 -0.44 2.72 0.52 0.22 -0.61 118.95 126.07 1jjx s ARG 126 Ca 0.01 -0.93 -0.17 0.00 -0.52 0.00 0.00 55.73 54.11 1jjx s ARG 126 Cb -0.15 -3.24 0.03 0.00 0.52 0.00 0.00 34.95 32.11 1jjx s ARG 126 CO -0.07 -0.45 0.47 -1.01 0.02 0.00 0.00 175.30 174.26 1jjx s HIS 127 N 1.43 3.16 -0.16 -0.53 3.76 -0.38 -1.08 115.29 121.48 1jjx s HIS 127 Ca 0.01 -0.47 -0.07 0.00 -0.15 0.00 0.00 55.06 54.39 1jjx s HIS 127 Cb -0.17 -3.05 -0.04 0.00 1.11 0.00 0.00 32.58 30.43 1jjx s HIS 127 CO 0.00 -0.77 0.07 0.71 -0.85 0.00 0.00 174.74 173.89 1jjx s TYR 128 N 2.17 3.29 0.26 1.40 2.02 0.28 -0.52 117.35 126.25 1jjx s TYR 128 Ca 0.12 0.15 0.07 0.00 -0.37 0.00 0.00 57.07 57.04 1jjx s TYR 128 Cb -0.18 -2.03 -0.04 0.00 -0.40 0.00 0.00 41.96 39.32 1jjx s TYR 128 CO 0.13 0.27 0.20 -1.83 -1.57 0.00 0.00 175.55 172.74 1jjx s GLU 129 N 0.03 2.86 0.29 -0.62 4.04 -0.26 -0.29 118.70 124.75 1jjx s GLU 129 Ca 0.06 -1.11 -0.29 0.00 0.04 0.00 0.00 54.97 53.67 1jjx s GLU 129 Cb -0.12 -2.52 -0.09 0.00 0.02 0.00 0.00 34.13 31.41 1jjx s GLU 129 CO 0.01 0.36 1.05 0.15 -1.84 0.00 0.00 175.26 174.98 1jjx s LYS 130 N -3.85 4.63 0.00 -4.83 1.02 -1.26 -1.02 119.74 114.42 1jjx s LYS 130 Ca 0.34 1.67 0.00 0.00 0.02 0.00 0.00 55.97 57.99 1jjx s LYS 130 Cb -0.07 -3.10 0.00 0.00 -0.52 0.00 0.00 37.83 34.13 1jjx s LYS 130 CO 0.25 0.24 0.04 0.00 -0.92 0.00 0.00 175.35 174.96