#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 -0.08 0.00 7.34 4.81 -2.03 -1.38 114.58 123.24 1jjx h GLU 2 Ca 0.00 0.01 -0.01 0.00 -0.13 0.00 0.00 59.36 59.23 1jjx h GLU 2 Cb 0.00 0.02 -0.00 0.00 0.63 0.00 0.00 28.75 29.40 1jjx h GLU 2 CO 0.00 0.27 -0.03 0.00 -0.73 0.00 0.00 179.01 178.52 1jjx h ALA 3 N 0.45 1.34 0.00 2.92 0.00 -2.03 -3.13 119.26 118.81 1jjx h ALA 3 Ca -0.01 -0.02 -0.05 0.00 0.00 0.00 0.00 54.91 54.83 1jjx h ALA 3 Cb 0.39 -0.00 -0.01 0.00 0.00 0.00 0.00 17.79 18.17 1jjx h ALA 3 CO 0.01 0.03 -0.93 0.74 0.00 0.00 0.00 179.25 179.11 1jjx h PHE 4 N 0.00 0.00 -1.69 0.00 0.04 -1.94 -3.46 116.94 109.88 1jjx h PHE 4 Ca -0.00 0.00 -0.52 0.00 2.80 0.00 0.00 57.97 60.25 1jjx h PHE 4 Cb 0.09 0.00 -0.07 0.00 2.20 0.00 0.00 35.95 38.17 1jjx h PHE 4 CO 0.00 0.18 1.20 0.00 -0.60 0.00 0.00 178.31 179.09 1jjx s ALA 6 N 6.68 -1.68 -0.52 0.00 0.00 -0.78 -4.99 121.76 120.49 1jjx s ALA 6 Ca 0.49 0.31 -0.24 0.00 0.00 0.00 0.00 51.96 52.51 1jjx s ALA 6 Cb -0.06 0.61 0.04 0.00 0.00 0.00 0.00 23.12 23.70 1jjx s ALA 6 CO 0.06 -0.96 0.90 0.99 0.00 0.00 0.00 175.76 176.75 1jjx s THR 7 N -3.28 4.47 -0.38 0.00 2.01 -1.26 -1.80 115.64 115.39 1jjx s THR 7 Ca 0.10 0.34 -0.10 0.00 0.31 0.00 0.00 61.69 62.34 1jjx s THR 7 Cb -0.01 -4.48 0.04 0.00 0.01 0.00 0.00 72.50 68.05 1jjx s THR 7 CO -0.00 -0.99 0.20 0.26 -0.69 0.00 0.00 174.62 173.40 1jjx s TRP 8 N 3.75 3.26 -0.16 4.92 0.52 -0.09 -0.37 118.94 130.77 1jjx s TRP 8 Ca 0.31 -1.08 -0.15 0.00 0.02 0.00 0.00 56.10 55.20 1jjx s TRP 8 Cb -0.12 -2.48 -0.04 0.00 -1.15 0.00 0.00 33.47 29.67 1jjx s TRP 8 CO 0.21 -0.69 0.33 0.15 0.02 0.00 0.00 176.95 176.97 1jjx s LYS 9 N 1.52 4.26 -0.12 4.98 1.02 -0.27 -0.40 119.74 130.72 1jjx s LYS 9 Ca 0.02 0.15 -0.29 0.00 0.02 0.00 0.00 55.97 55.87 1jjx s LYS 9 Cb -0.20 -3.44 -0.02 0.00 -0.52 0.00 0.00 37.83 33.65 1jjx s LYS 9 CO 0.06 0.19 1.21 -1.17 -0.92 0.00 0.00 175.35 174.71 1jjx s LEU 10 N 0.62 4.22 -0.20 3.17 0.20 -1.20 -1.51 118.68 123.97 1jjx s LEU 10 Ca 0.18 1.71 -0.18 0.00 0.69 0.00 0.00 54.13 56.53 1jjx s LEU 10 Cb -0.13 -3.55 -0.14 0.00 -0.43 0.00 0.00 46.19 41.94 1jjx s LEU 10 CO 0.05 -0.67 0.03 0.35 -0.29 0.00 0.00 176.35 175.82 1jjx n THR 11 N 5.04 1.51 -3.68 3.68 -2.24 0.36 -4.88 114.28 114.06 1jjx n THR 11 Ca 0.12 -0.02 -0.24 0.00 -2.27 0.00 0.00 64.05 61.64 1jjx n THR 11 Cb 0.46 -2.10 -0.17 0.00 -2.10 0.00 0.00 70.33 66.41 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 -6.68 2.00 -1.09 3.42 2.47 -1.23 -4.99 114.94 108.84 1jjx s ASN 12 Ca -0.27 -0.37 -0.07 0.00 0.42 0.00 0.00 52.86 52.56 1jjx s ASN 12 Cb 0.06 -0.33 0.28 0.00 -1.45 0.00 0.00 41.25 39.81 1jjx s ASN 12 CO 0.49 -0.28 1.16 -1.54 -3.72 0.00 0.00 177.10 173.20 1jjx n SER 13 N 5.21 5.56 -4.72 -4.21 3.41 -1.26 -0.94 113.62 116.67 1jjx n SER 13 Ca -0.06 -3.12 -0.41 0.00 -0.26 0.00 0.00 58.87 55.01 1jjx n SER 13 Cb 0.49 -1.32 -0.04 0.00 -0.26 0.00 0.00 64.21 63.08 1jjx n SER 13 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 1jjx s GLN 14 N -1.61 4.66 -1.82 4.33 -2.07 -0.41 -3.68 119.66 119.07 1jjx s GLN 14 Ca 0.31 1.44 0.00 0.00 -1.82 0.00 0.00 55.36 55.29 1jjx s GLN 14 Cb -0.07 -3.40 0.00 0.00 -1.09 0.00 0.00 33.01 28.45 1jjx s GLN 14 CO -0.05 0.13 0.00 -1.71 -1.32 0.00 0.00 175.29 172.35 1jjx n ASN 15 N 3.12 -4.99 -0.05 12.60 5.15 -1.26 -1.66 115.26 128.16 1jjx n ASN 15 Ca 0.03 0.32 -0.13 0.00 -0.60 0.00 0.00 54.58 54.20 1jjx n ASN 15 Cb 0.50 -4.36 -0.07 0.00 -0.53 0.00 0.00 39.78 35.31 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 0.41 -0.57 1.20 3.57 -1.90 -2.93 116.94 116.73 1jjx h PHE 16 Ca -0.40 -0.12 0.11 0.00 3.53 0.00 0.00 57.97 61.10 1jjx h PHE 16 Cb 1.24 -0.09 -0.11 0.00 2.79 0.00 0.00 35.95 39.78 1jjx h PHE 16 CO 0.54 0.72 -0.21 0.22 -2.23 0.00 0.00 178.31 177.36 1jjx h ASP 17 N -0.02 -0.73 -0.48 0.41 3.58 -1.92 -0.59 116.42 116.67 1jjx h ASP 17 Ca 0.03 0.19 -0.14 0.00 0.42 0.00 0.00 57.03 57.53 1jjx h ASP 17 Cb 0.64 0.43 -0.01 0.00 1.72 0.00 0.00 39.33 42.11 1jjx h ASP 17 CO 0.03 -0.24 -0.23 -0.08 -2.88 0.00 0.00 179.24 175.85 1jjx h GLU 18 N -0.07 1.00 -0.32 0.28 4.57 -1.99 -0.12 114.58 117.94 1jjx h GLU 18 Ca 0.26 -0.44 0.07 0.00 -1.18 0.00 0.00 59.36 58.08 1jjx h GLU 18 Cb 0.48 -0.03 -0.08 0.00 -0.16 0.00 0.00 28.75 28.96 1jjx h GLU 18 CO -0.62 1.12 -0.24 -0.92 -1.18 0.00 0.00 179.01 177.17 1jjx h TYR 19 N 0.86 -0.64 -0.68 0.92 3.20 -1.43 -0.54 116.97 118.66 1jjx h TYR 19 Ca 0.11 0.04 0.02 0.00 3.14 0.00 0.00 58.73 62.04 1jjx h TYR 19 Cb 0.81 0.33 -0.04 0.00 1.54 0.00 0.00 36.73 39.37 1jjx h TYR 19 CO 0.05 -0.32 0.43 0.52 -1.64 0.00 0.00 178.16 177.21 1jjx h MET 20 N -0.21 0.83 -0.28 1.82 2.86 -0.97 -0.31 114.93 118.67 1jjx h MET 20 Ca 0.16 -0.05 0.02 0.00 -2.06 0.00 0.00 59.70 57.77 1jjx h MET 20 Cb 0.46 -0.19 -0.02 0.00 0.06 0.00 0.00 31.60 31.92 1jjx h MET 20 CO -0.44 0.55 0.14 -0.22 1.06 0.00 0.00 176.91 177.99 1jjx h LYS 21 N 0.85 0.28 -0.51 1.72 3.64 -1.02 -1.74 116.57 119.79 1jjx h LYS 21 Ca 0.27 -0.02 -0.11 0.00 -1.27 0.00 0.00 60.65 59.52 1jjx h LYS 21 Cb -0.02 -0.06 -0.02 0.00 -0.41 0.00 0.00 32.23 31.72 1jjx h LYS 21 CO -0.09 0.19 -0.11 0.00 -2.27 0.00 0.00 179.45 177.16 1jjx h ALA 22 N 1.14 0.83 -0.24 5.00 0.00 -0.86 -3.03 119.26 122.11 1jjx h ALA 22 Ca 0.11 -0.34 -0.00 0.00 0.00 0.00 0.00 54.91 54.68 1jjx h ALA 22 Cb 0.03 -0.19 -0.01 0.00 0.00 0.00 0.00 17.79 17.62 1jjx h ALA 22 CO -0.08 0.65 0.15 1.25 0.00 0.00 0.00 179.25 181.22 1jjx h LEU 23 N 0.85 0.28 0.00 0.00 6.46 -1.17 -3.49 115.31 118.24 1jjx h LEU 23 Ca 0.13 -0.04 0.00 0.00 -0.12 0.00 0.00 57.88 57.85 1jjx h LEU 23 Cb 0.66 -0.07 0.00 0.00 -0.73 0.00 0.00 40.66 40.52 1jjx h LEU 23 CO 0.05 0.24 0.00 0.61 -0.62 0.00 0.00 178.44 178.71 1jjx n GLY 24 N -1.07 0.61 3.83 3.75 0.00 -0.72 -5.10 105.19 106.49 1jjx n GLY 24 Ca -0.03 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.67 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 -1.14 4.47 0.63 1.61 -7.23 -0.79 -5.05 120.40 112.90 1jjx s VAL 25 Ca 0.00 1.34 -0.18 0.00 -1.81 0.00 0.00 61.98 61.33 1jjx s VAL 25 Cb 0.00 -3.64 -0.03 0.00 0.56 0.00 0.00 36.38 33.27 1jjx s VAL 25 CO 0.00 -0.44 1.11 0.61 -0.31 0.00 0.00 175.10 176.07 1jjx n GLY 26 N -0.96 0.07 0.28 2.32 0.00 -1.26 -4.80 105.19 100.85 1jjx n GLY 26 Ca 0.06 -0.16 0.01 0.00 0.00 0.00 0.00 46.02 45.94 1jjx n GLY 26 CO 0.00 0.00 0.00 -2.75 0.00 0.00 0.00 173.32 170.57 1jjx h PHE 27 N 0.45 0.74 -0.68 1.61 3.57 -1.97 -2.05 116.94 118.61 1jjx h PHE 27 Ca -0.50 0.03 0.11 0.00 3.53 0.00 0.00 57.97 61.14 1jjx h PHE 27 Cb 1.35 -0.22 -0.08 0.00 2.79 0.00 0.00 35.95 39.79 1jjx h PHE 27 CO 0.39 0.31 0.28 0.00 -2.23 0.00 0.00 178.31 177.05 1jjx h ALA 28 N 1.41 0.92 -0.73 2.41 0.00 -1.98 -1.54 119.26 119.75 1jjx h ALA 28 Ca 0.35 0.09 -0.06 0.00 0.00 0.00 0.00 54.91 55.29 1jjx h ALA 28 Cb 0.31 0.05 -0.03 0.00 0.00 0.00 0.00 17.79 18.11 1jjx h ALA 28 CO -0.23 -0.17 0.23 1.15 0.00 0.00 0.00 179.25 180.23 1jjx h THR 29 N 0.46 1.26 -0.08 0.00 2.02 -1.69 -0.45 112.91 114.44 1jjx h THR 29 Ca 0.35 -0.91 -0.00 0.00 0.77 0.00 0.00 66.41 66.62 1jjx h THR 29 Cb 0.46 0.46 -0.00 0.00 -1.74 0.00 0.00 68.15 67.33 1jjx h THR 29 CO -0.34 0.36 0.05 0.03 0.37 0.00 0.00 175.52 175.99 1jjx h ARG 30 N 1.09 0.11 0.00 6.66 3.08 -1.29 0.13 114.38 124.15 1jjx h ARG 30 Ca 0.24 -0.01 -0.10 0.00 0.07 0.00 0.00 59.98 60.17 1jjx h ARG 30 Cb 0.31 -0.02 -0.01 0.00 0.08 0.00 0.00 29.97 30.32 1jjx h ARG 30 CO -0.01 0.12 -0.49 1.96 -1.07 0.00 0.00 179.97 180.49 1jjx h GLN 31 N 0.06 0.00 0.37 0.04 7.50 -1.27 -2.90 115.11 118.91 1jjx h GLN 31 Ca 0.03 0.00 -0.02 0.00 0.50 0.00 0.00 58.65 59.16 1jjx h GLN 31 Cb 0.04 0.00 0.00 0.00 0.05 0.00 0.00 27.48 27.58 1jjx h GLN 31 CO -0.01 0.49 -0.18 0.28 -1.50 0.00 0.00 178.83 177.91 1jjx h VAL 32 N 0.00 0.00 -0.16 -0.54 2.07 -1.16 -3.38 116.25 113.07 1jjx h VAL 32 Ca -0.00 -0.42 0.01 0.00 0.82 0.00 0.00 66.70 67.10 1jjx h VAL 32 Cb 0.93 0.00 -0.01 0.00 -1.52 0.00 0.00 31.29 30.69 1jjx h VAL 32 CO 0.06 0.00 0.11 1.23 0.02 0.00 0.00 177.57 178.99 1jjx h GLY 33 N -0.92 0.20 1.83 2.17 0.00 -0.74 -1.62 103.07 103.99 1jjx h GLY 33 Ca -0.05 -0.07 -0.16 0.00 0.00 0.00 0.00 47.33 47.05 1jjx h GLY 33 CO 0.08 0.07 -0.69 3.43 0.00 0.00 0.00 176.54 179.43 1jjx h ASN 34 N 0.19 0.20 0.56 0.19 2.35 -1.74 -3.35 115.58 113.98 1jjx h ASN 34 Ca 0.06 -0.13 -0.29 0.00 -0.55 0.00 0.00 56.30 55.39 1jjx h ASN 34 Cb 0.02 -0.06 -0.01 0.00 0.05 0.00 0.00 38.32 38.32 1jjx h ASN 34 CO -0.01 0.83 -1.39 -0.37 -1.65 0.00 0.00 177.43 174.84 1jjx h VAL 35 N 0.12 1.31 -3.31 2.81 -1.51 -1.60 -3.46 116.25 110.61 1jjx h VAL 35 Ca -0.02 -2.94 -0.56 0.00 -1.23 0.00 0.00 66.70 61.95 1jjx h VAL 35 Cb 1.23 2.82 -0.04 0.00 -2.13 0.00 0.00 31.29 33.17 1jjx h VAL 35 CO 0.10 0.84 0.45 0.28 -1.23 0.00 0.00 177.57 178.01 1jjx s THR 36 N -2.64 4.84 -0.70 7.19 -1.32 -0.66 -5.04 115.64 117.32 1jjx s THR 36 Ca -0.06 1.91 -0.11 0.00 -1.21 0.00 0.00 61.69 62.22 1jjx s THR 36 Cb 0.07 -4.25 0.18 0.00 -1.51 0.00 0.00 72.50 66.99 1jjx s THR 36 CO 0.86 0.06 0.61 -0.54 -2.21 0.00 0.00 174.62 173.40 1jjx s LYS 37 N 1.73 3.16 0.64 7.08 3.01 -1.26 -4.88 119.74 129.22 1jjx s LYS 37 Ca 0.46 -2.29 -0.15 0.00 -1.01 0.00 0.00 55.97 52.98 1jjx s LYS 37 Cb -0.18 -4.20 -0.01 0.00 -1.01 0.00 0.00 37.83 32.43 1jjx s LYS 37 CO 0.19 -1.26 1.08 -1.25 0.51 0.00 0.00 175.35 174.62 1jjx s PRO 38 N 0.45 2.97 -0.65 -1.68 0.04 -1.26 -4.54 135.00 130.33 1jjx s PRO 38 Ca 0.14 1.27 -0.22 0.00 0.04 0.00 0.00 61.00 62.23 1jjx s PRO 38 Cb -0.17 -1.98 0.07 0.00 0.04 0.00 0.00 34.50 32.46 1jjx s PRO 38 CO -0.05 -1.10 0.93 0.99 0.04 0.00 0.00 177.00 177.82 1jjx s THR 39 N -2.48 4.38 -0.63 1.26 2.01 -0.86 -3.22 115.64 116.09 1jjx s THR 39 Ca 0.64 -0.40 -0.18 0.00 0.31 0.00 0.00 61.69 62.07 1jjx s THR 39 Cb -0.18 -4.66 0.12 0.00 0.01 0.00 0.00 72.50 67.79 1jjx s THR 39 CO 0.42 -1.41 0.71 -0.69 -0.69 0.00 0.00 174.62 172.96 1jjx s VAL 40 N 3.91 4.94 -0.61 3.82 1.01 0.46 -1.98 120.40 131.96 1jjx s VAL 40 Ca 0.21 -1.24 -0.22 0.00 0.00 0.00 0.00 61.98 60.73 1jjx s VAL 40 Cb -0.17 -4.49 0.06 0.00 0.00 0.00 0.00 36.38 31.78 1jjx s VAL 40 CO 0.10 -1.11 0.90 -0.63 0.00 0.00 0.00 175.10 174.36 1jjx s ILE 41 N 2.30 4.44 -0.31 2.22 1.01 -0.10 -0.91 121.20 129.85 1jjx s ILE 41 Ca 0.12 -0.25 -0.24 0.00 0.00 0.00 0.00 60.65 60.29 1jjx s ILE 41 Cb -0.22 -4.59 0.00 0.00 0.01 0.00 0.00 42.46 37.66 1jjx s ILE 41 CO 0.03 -1.27 0.80 -0.63 0.00 0.00 0.00 174.94 173.88 1jjx s ILE 42 N 3.77 4.78 -0.22 2.92 1.01 -0.75 -1.18 121.20 131.53 1jjx s ILE 42 Ca 0.23 1.19 -0.08 0.00 0.00 0.00 0.00 60.65 61.98 1jjx s ILE 42 Cb -0.16 -4.16 0.09 0.00 0.01 0.00 0.00 42.46 38.24 1jjx s ILE 42 CO 0.12 -0.27 0.47 -0.94 0.00 0.00 0.00 174.94 174.32 1jjx s SER 43 N 1.63 -0.47 -0.03 3.58 1.04 -0.47 -1.86 113.70 117.13 1jjx s SER 43 Ca 0.33 1.11 -0.30 0.00 0.48 0.00 0.00 55.95 57.57 1jjx s SER 43 Cb -0.14 1.47 -0.03 0.00 0.10 0.00 0.00 66.02 67.43 1jjx s SER 43 CO 0.13 -0.23 0.98 -1.10 0.98 0.00 0.00 173.24 174.00 1jjx s GLN 44 N 2.52 4.52 -0.51 4.02 -0.21 -1.26 -0.90 119.66 127.83 1jjx s GLN 44 Ca -0.04 1.39 0.04 0.00 0.02 0.00 0.00 55.36 56.78 1jjx s GLN 44 Cb -0.11 -3.48 0.13 0.00 1.00 0.00 0.00 33.01 30.54 1jjx s GLN 44 CO -0.14 -0.12 0.25 -1.21 -2.12 0.00 0.00 175.29 171.95 1jjx s GLU 45 N 1.29 1.95 -0.39 2.91 2.02 -0.43 -4.88 118.70 121.16 1jjx s GLU 45 Ca 0.50 -2.59 -0.00 0.00 0.02 0.00 0.00 54.97 52.90 1jjx s GLU 45 Cb -0.20 -3.29 -0.00 0.00 0.10 0.00 0.00 34.13 30.73 1jjx s GLU 45 CO 0.25 -1.11 0.36 0.41 0.02 0.00 0.00 175.26 175.20 1jjx n GLY 46 N 3.14 -0.71 5.00 -1.39 0.00 -1.26 -4.07 105.19 105.90 1jjx n GLY 46 Ca 0.05 0.14 0.00 0.00 0.00 0.00 0.00 46.02 46.21 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 -1.49 0.00 -4.78 1.61 2.03 -1.26 -4.97 116.55 107.69 1jjx n ASP 47 Ca -0.00 0.00 -0.36 0.00 0.52 0.00 0.00 54.79 54.95 1jjx n ASP 47 Cb 0.51 0.00 -0.02 0.00 -0.72 0.00 0.00 41.12 40.88 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 3.81 -0.24 -0.67 -2.85 -1.26 -4.96 119.74 113.57 1jjx s LYS 48 Ca 0.00 1.57 -0.14 0.00 -1.00 0.00 0.00 55.97 56.39 1jjx s LYS 48 Cb 0.00 -2.29 -0.04 0.00 -2.06 0.00 0.00 37.83 33.44 1jjx s LYS 48 CO 0.00 -0.46 0.34 0.08 0.10 0.00 0.00 175.35 175.41 1jjx s VAL 49 N -1.73 5.22 -0.37 1.79 1.01 0.42 -1.32 120.40 125.43 1jjx s VAL 49 Ca 0.65 0.53 -0.11 0.00 0.00 0.00 0.00 61.98 63.04 1jjx s VAL 49 Cb -0.23 -3.67 0.02 0.00 0.00 0.00 0.00 36.38 32.51 1jjx s VAL 49 CO 0.28 0.22 0.20 -0.69 0.00 0.00 0.00 175.10 175.11 1jjx s VAL 50 N 1.64 4.61 -0.62 2.92 1.01 -0.08 -1.46 120.40 128.42 1jjx s VAL 50 Ca 0.15 -0.80 -0.20 0.00 0.00 0.00 0.00 61.98 61.13 1jjx s VAL 50 Cb -0.15 -3.55 0.10 0.00 0.00 0.00 0.00 36.38 32.78 1jjx s VAL 50 CO 0.08 -0.20 0.79 -0.63 0.00 0.00 0.00 175.10 175.14 1jjx s ILE 51 N 1.57 4.68 -0.64 2.22 1.01 -0.58 -1.36 121.20 128.10 1jjx s ILE 51 Ca 0.02 -0.83 -0.24 0.00 0.00 0.00 0.00 60.65 59.60 1jjx s ILE 51 Cb -0.19 -4.55 0.05 0.00 0.01 0.00 0.00 42.46 37.78 1jjx s ILE 51 CO 0.07 -1.23 1.02 -0.13 0.00 0.00 0.00 174.94 174.66 1jjx s ARG 52 N 3.08 3.20 -0.62 2.79 0.52 -0.32 -1.90 118.95 125.69 1jjx s ARG 52 Ca 0.15 -0.53 -0.22 0.00 -0.52 0.00 0.00 55.73 54.62 1jjx s ARG 52 Cb -0.22 -4.16 0.07 0.00 0.52 0.00 0.00 34.95 31.17 1jjx s ARG 52 CO 0.07 -1.77 0.88 0.99 0.02 0.00 0.00 175.30 175.49 1jjx s THR 53 N 4.35 4.48 -0.42 0.02 2.01 0.06 -0.93 115.64 125.21 1jjx s THR 53 Ca 0.27 -0.44 -0.14 0.00 0.31 0.00 0.00 61.69 61.69 1jjx s THR 53 Cb -0.14 -4.60 0.03 0.00 0.01 0.00 0.00 72.50 67.81 1jjx s THR 53 CO 0.14 -1.30 0.30 -0.76 -0.69 0.00 0.00 174.62 172.31 1jjx s LEU 54 N 3.65 5.13 0.02 4.42 1.43 -0.84 -2.66 118.68 129.84 1jjx s LEU 54 Ca 0.20 -1.04 0.01 0.00 -1.03 0.00 0.00 54.13 52.27 1jjx s LEU 54 Cb -0.18 -2.13 -0.02 0.00 0.03 0.00 0.00 46.19 43.89 1jjx s LEU 54 CO 0.10 -0.48 -0.04 -0.55 0.23 0.00 0.00 176.35 175.61 1jjx s SER 55 N 1.85 0.45 -0.47 2.29 0.15 -1.26 -2.04 113.70 114.68 1jjx s SER 55 Ca 0.04 -0.41 -0.06 0.00 0.70 0.00 0.00 55.95 56.22 1jjx s SER 55 Cb -0.20 0.05 -0.18 0.00 -1.71 0.00 0.00 66.02 63.98 1jjx s SER 55 CO 0.08 -0.19 2.99 0.35 1.20 0.00 0.00 173.24 177.67 1jjx n THR 56 N 1.90 2.92 0.10 6.45 -2.24 -1.26 -3.73 114.28 118.42 1jjx n THR 56 Ca -0.21 -1.58 0.00 0.00 -2.27 0.00 0.00 64.05 59.99 1jjx n THR 56 Cb 0.56 -2.10 0.00 0.00 -2.10 0.00 0.00 70.33 66.69 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 2.99 -3.33 -3.80 4.78 3.72 -1.26 -5.06 117.46 115.49 1jjx n PHE 57 Ca 0.47 0.67 -0.30 0.00 -0.05 0.00 0.00 57.45 58.24 1jjx n PHE 57 Cb 0.58 1.95 -0.14 0.00 -0.94 0.00 0.00 39.48 40.93 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 -1.42 1.12 -1.09 -1.08 -0.14 -1.25 -5.08 119.74 110.80 1jjx s LYS 58 Ca 0.00 -1.61 -0.12 0.00 -1.36 0.00 0.00 55.97 52.88 1jjx s LYS 58 Cb 0.00 -2.44 0.23 0.00 -1.68 0.00 0.00 37.83 33.94 1jjx s LYS 58 CO 0.00 -1.03 1.16 1.21 -0.76 0.00 0.00 175.35 175.93 1jjx s ASN 59 N 0.98 7.13 0.03 2.83 2.47 -1.24 -4.23 114.94 122.91 1jjx s ASN 59 Ca 0.13 -3.20 0.03 0.00 0.42 0.00 0.00 52.86 50.24 1jjx s ASN 59 Cb -0.20 -2.28 -0.04 0.00 -1.45 0.00 0.00 41.25 37.28 1jjx s ASN 59 CO -0.13 -0.51 -0.00 0.28 -3.72 0.00 0.00 177.10 173.02 1jjx s THR 60 N 0.03 4.08 -0.06 -5.21 -1.32 -1.09 -4.98 115.64 107.09 1jjx s THR 60 Ca 0.33 -0.73 0.01 0.00 -1.21 0.00 0.00 61.69 60.09 1jjx s THR 60 Cb -0.08 -2.85 0.02 0.00 -1.51 0.00 0.00 72.50 68.08 1jjx s THR 60 CO -0.06 0.30 -0.07 -1.83 -2.21 0.00 0.00 174.62 170.75 1jjx s GLU 61 N -1.77 1.22 -0.31 7.08 -1.05 -1.26 -0.76 118.70 121.85 1jjx s GLU 61 Ca 0.21 -0.22 -0.03 0.00 -0.15 0.00 0.00 54.97 54.78 1jjx s GLU 61 Cb -0.12 -1.15 0.04 0.00 -0.44 0.00 0.00 34.13 32.47 1jjx s GLU 61 CO 0.12 -0.08 0.03 0.42 0.95 0.00 0.00 175.26 176.71 1jjx s ILE 62 N 1.00 3.28 -0.26 1.83 1.01 -0.80 -4.95 121.20 122.32 1jjx s ILE 62 Ca -0.09 -1.24 -0.18 0.00 0.00 0.00 0.00 60.65 59.14 1jjx s ILE 62 Cb -0.14 -2.85 -0.03 0.00 0.01 0.00 0.00 42.46 39.45 1jjx s ILE 62 CO -0.00 -0.10 0.52 -0.94 0.00 0.00 0.00 174.94 174.43 1jjx s SER 63 N 1.32 6.45 -0.01 3.58 1.04 -1.26 -1.52 113.70 123.30 1jjx s SER 63 Ca -0.03 0.55 -0.06 0.00 0.48 0.00 0.00 55.95 56.88 1jjx s SER 63 Cb -0.19 -2.29 0.00 0.00 0.10 0.00 0.00 66.02 63.64 1jjx s SER 63 CO 0.00 -0.29 0.12 0.72 0.98 0.00 0.00 173.24 174.77 1jjx s PHE 64 N 2.28 0.02 -2.31 5.02 -0.12 -0.54 -4.94 117.98 117.40 1jjx s PHE 64 Ca 0.22 -0.05 0.25 0.00 -0.05 0.00 0.00 56.93 57.30 1jjx s PHE 64 Cb -0.16 -0.04 1.08 0.00 -0.63 0.00 0.00 43.02 43.28 1jjx s PHE 64 CO 0.09 -0.22 1.75 1.04 -0.05 0.00 0.00 175.22 177.83 1jjx n GLN 65 N 1.86 1.53 -1.34 1.99 6.02 -1.26 -0.43 117.38 125.75 1jjx n GLN 65 Ca -0.20 -0.78 0.00 0.00 -0.01 0.00 0.00 57.00 56.01 1jjx n GLN 65 Cb 0.56 -1.44 0.00 0.00 1.02 0.00 0.00 30.24 30.39 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 -0.04 -4.19 0.00 1.08 4.77 -1.26 -4.79 117.00 112.56 1jjx n LEU 66 Ca 0.18 1.76 0.00 0.00 -0.03 0.00 0.00 56.01 57.93 1jjx n LEU 66 Cb 0.28 -2.16 0.00 0.00 -2.33 0.00 0.00 43.42 39.22 1jjx n LEU 66 CO 0.15 -0.94 0.00 0.61 -1.33 0.00 0.00 177.39 175.88 1jjx n GLY 67 N 1.02 2.50 3.74 -0.72 0.00 0.11 -5.03 105.19 106.82 1jjx n GLY 67 Ca 0.00 -0.07 -0.41 0.00 0.00 0.00 0.00 46.02 45.54 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 0.00 4.56 -0.24 1.61 2.56 -1.26 -4.79 118.70 121.14 1jjx s GLU 68 Ca 0.00 1.81 -0.21 0.00 0.00 0.00 0.00 54.97 56.57 1jjx s GLU 68 Cb 0.00 -3.24 -0.02 0.00 2.00 0.00 0.00 34.13 32.87 1jjx s GLU 68 CO 0.00 0.03 0.66 -2.00 -0.56 0.00 0.00 175.26 173.39 1jjx s GLU 69 N -0.56 4.14 0.08 4.30 2.12 -1.26 -4.09 118.70 123.43 1jjx s GLU 69 Ca 0.50 0.62 0.05 0.00 0.36 0.00 0.00 54.97 56.50 1jjx s GLU 69 Cb -0.31 -3.63 -0.03 0.00 0.26 0.00 0.00 34.13 30.41 1jjx s GLU 69 CO 0.37 -0.39 -0.14 -0.59 -0.54 0.00 0.00 175.26 173.97 1jjx s PHE 70 N 2.42 1.22 0.09 5.30 -0.12 -0.18 -4.93 117.98 121.78 1jjx s PHE 70 Ca 0.28 -0.48 -0.30 0.00 -0.05 0.00 0.00 56.93 56.38 1jjx s PHE 70 Cb -0.16 -0.68 -0.05 0.00 -0.63 0.00 0.00 43.02 41.50 1jjx s PHE 70 CO 0.09 0.06 0.98 -0.51 -0.05 0.00 0.00 175.22 175.79 1jjx s ASP 71 N -1.83 7.44 -0.06 1.98 1.01 -1.26 -0.50 116.67 123.45 1jjx s ASP 71 Ca -0.01 1.79 -0.02 0.00 0.71 0.00 0.00 52.55 55.02 1jjx s ASP 71 Cb -0.09 -2.58 0.04 0.00 1.01 0.00 0.00 42.92 41.29 1jjx s ASP 71 CO 0.02 -0.13 0.12 -0.70 0.21 0.00 0.00 175.17 174.69 1jjx s GLU 72 N 0.24 0.03 0.12 8.23 2.56 -0.48 -4.96 118.70 124.44 1jjx s GLU 72 Ca 0.49 0.39 -0.30 0.00 0.00 0.00 0.00 54.97 55.55 1jjx s GLU 72 Cb -0.23 -0.26 -0.07 0.00 2.00 0.00 0.00 34.13 35.57 1jjx s GLU 72 CO 0.30 -0.23 1.20 0.99 -0.56 0.00 0.00 175.26 176.97 1jjx s THR 73 N 1.59 3.79 0.36 -1.70 2.01 -1.26 -1.25 115.64 119.18 1jjx s THR 73 Ca -0.04 1.38 0.08 0.00 0.31 0.00 0.00 61.69 63.42 1jjx s THR 73 Cb -0.12 -3.88 -0.03 0.00 0.01 0.00 0.00 72.50 68.47 1jjx s THR 73 CO -0.05 0.16 0.25 0.42 -0.69 0.00 0.00 174.62 174.71 1jjx s THR 74 N 0.53 3.08 -0.75 -0.82 -4.23 -0.45 -4.96 115.64 108.04 1jjx s THR 74 Ca 0.56 -1.50 0.07 0.00 -1.18 0.00 0.00 61.69 59.64 1jjx s THR 74 Cb -0.31 -3.06 0.07 0.00 1.34 0.00 0.00 72.50 70.54 1jjx s THR 74 CO 0.33 -0.13 1.21 0.00 -0.54 0.00 0.00 174.62 175.49 1jjx n ALA 75 N -1.32 1.02 0.19 3.99 0.00 -1.26 -1.14 120.51 121.99 1jjx n ALA 75 Ca -0.01 0.06 0.06 0.00 0.00 0.00 0.00 53.44 53.55 1jjx n ALA 75 Cb 0.61 -1.10 0.30 0.00 0.00 0.00 0.00 19.45 19.26 1jjx n ALA 75 CO 0.00 0.00 0.00 0.22 0.00 0.00 0.00 177.50 177.72 1jjx h ASP 76 N 0.00 0.00 -2.68 0.00 -0.00 -1.97 -3.44 116.42 108.32 1jjx h ASP 76 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 57.03 57.03 1jjx h ASP 76 Cb 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 39.33 39.33 1jjx h ASP 76 CO 0.00 0.36 0.00 0.47 -0.00 0.00 0.00 179.24 180.07 1jjx n ASP 77 N -3.43 -1.79 -3.61 2.28 8.00 -0.29 -4.48 116.55 113.23 1jjx n ASP 77 Ca 0.00 0.00 -0.13 0.00 0.71 0.00 0.00 54.79 55.37 1jjx n ASP 77 Cb 0.54 -0.71 -0.07 0.00 -0.02 0.00 0.00 41.12 40.86 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 -2.89 0.76 0.07 -1.24 1.70 -1.26 -4.97 118.95 111.12 1jjx s ARG 78 Ca 0.00 0.72 -0.27 0.00 -0.47 0.00 0.00 55.73 55.71 1jjx s ARG 78 Cb 0.00 0.37 -0.06 0.00 -0.57 0.00 0.00 34.95 34.69 1jjx s ARG 78 CO 0.00 -0.13 0.84 0.54 -1.08 0.00 0.00 175.30 175.47 1jjx s ASN 79 N -0.00 7.32 0.06 -2.89 2.20 -1.26 -1.34 114.94 119.03 1jjx s ASN 79 Ca -0.01 1.57 0.05 0.00 -0.94 0.00 0.00 52.86 53.54 1jjx s ASN 79 Cb -0.04 -2.51 -0.03 0.00 -2.00 0.00 0.00 41.25 36.67 1jjx s ASN 79 CO 0.00 -0.01 -0.15 0.00 -2.94 0.00 0.00 177.10 174.00 1jjx s LYS 81 N -1.56 3.23 -0.23 0.00 -0.14 0.06 -1.37 119.74 119.73 1jjx s LYS 81 Ca -0.00 -0.04 -0.13 0.00 -1.36 0.00 0.00 55.97 54.44 1jjx s LYS 81 Cb -0.09 -4.15 -0.05 0.00 -1.68 0.00 0.00 37.83 31.86 1jjx s LYS 81 CO 0.02 -2.07 0.26 -1.12 -0.76 0.00 0.00 175.35 171.68 1jjx s SER 82 N 3.88 6.25 -0.15 2.83 0.01 0.34 -1.07 113.70 125.78 1jjx s SER 82 Ca 0.40 0.27 0.02 0.00 1.31 0.00 0.00 55.95 57.95 1jjx s SER 82 Cb -0.08 -2.16 0.01 0.00 0.21 0.00 0.00 66.02 63.99 1jjx s SER 82 CO 0.18 -0.00 -0.20 0.54 0.41 0.00 0.00 173.24 174.17 1jjx s VAL 83 N 1.22 2.22 -0.24 3.43 0.11 -0.52 -1.01 120.40 125.61 1jjx s VAL 83 Ca 0.12 -0.92 -0.02 0.00 -2.93 0.00 0.00 61.98 58.24 1jjx s VAL 83 Cb -0.14 -1.91 0.02 0.00 -1.53 0.00 0.00 36.38 32.82 1jjx s VAL 83 CO 0.06 0.54 -0.08 -0.69 -3.33 0.00 0.00 175.10 171.60 1jjx s VAL 84 N 0.87 2.83 -0.10 2.04 1.01 -1.26 -0.92 120.40 124.87 1jjx s VAL 84 Ca -0.05 -0.95 0.02 0.00 0.00 0.00 0.00 61.98 60.99 1jjx s VAL 84 Cb -0.15 -2.39 -0.01 0.00 0.00 0.00 0.00 36.38 33.82 1jjx s VAL 84 CO -0.03 0.27 -0.16 -0.44 0.00 0.00 0.00 175.10 174.74 1jjx s SER 85 N 1.34 3.77 -0.61 3.32 0.01 -0.33 -0.71 113.70 120.49 1jjx s SER 85 Ca 0.01 -0.36 -0.22 0.00 1.31 0.00 0.00 55.95 56.69 1jjx s SER 85 Cb -0.16 -1.36 0.07 0.00 0.21 0.00 0.00 66.02 64.78 1jjx s SER 85 CO -0.05 0.21 0.89 -0.22 0.41 0.00 0.00 173.24 174.47 1jjx s LEU 86 N 0.09 4.49 -1.13 2.44 0.20 -1.26 -0.82 118.68 122.68 1jjx s LEU 86 Ca -0.07 -0.87 -0.11 0.00 0.69 0.00 0.00 54.13 53.76 1jjx s LEU 86 Cb -0.15 -2.51 0.24 0.00 -0.43 0.00 0.00 46.19 43.34 1jjx s LEU 86 CO 0.05 -1.29 1.22 -1.81 -0.29 0.00 0.00 176.35 174.23 1jjx s ASP 87 N 3.35 7.21 0.00 3.68 1.01 0.15 -4.86 116.67 127.20 1jjx s ASP 87 Ca 0.22 -3.33 0.00 0.00 0.71 0.00 0.00 52.55 50.16 1jjx s ASP 87 Cb -0.17 -2.28 0.00 0.00 1.01 0.00 0.00 42.92 41.48 1jjx s ASP 87 CO 0.12 -0.47 0.00 0.61 0.21 0.00 0.00 175.17 175.64 1jjx n GLY 88 N 3.30 2.18 2.27 0.21 0.00 -1.26 -2.73 105.19 109.15 1jjx n GLY 88 Ca 0.28 0.03 -0.22 0.00 0.00 0.00 0.00 46.02 46.11 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 5.36 1.06 -3.46 1.61 -0.08 -1.26 -5.08 116.55 114.70 1jjx n ASP 89 Ca 0.00 -2.96 -0.18 0.00 -1.51 0.00 0.00 54.79 50.14 1jjx n ASP 89 Cb 0.00 -0.63 -0.12 0.00 2.34 0.00 0.00 41.12 42.71 1jjx n ASP 89 CO 0.00 0.00 0.00 -0.75 0.12 0.00 0.00 177.20 176.57 1jjx s LYS 90 N -1.97 0.24 -0.64 -0.67 2.20 -1.11 -4.44 119.74 113.34 1jjx s LYS 90 Ca 0.39 0.09 -0.22 0.00 -0.36 0.00 0.00 55.97 55.86 1jjx s LYS 90 Cb 0.25 -1.01 0.07 0.00 -1.51 0.00 0.00 37.83 35.63 1jjx s LYS 90 CO -0.09 -0.77 0.93 -0.51 -0.36 0.00 0.00 175.35 174.55 1jjx s LEU 91 N 2.34 4.45 -0.45 5.43 1.43 0.34 -0.68 118.68 131.55 1jjx s LEU 91 Ca 0.08 -0.97 -0.12 0.00 -1.03 0.00 0.00 54.13 52.10 1jjx s LEU 91 Cb -0.15 -2.45 0.08 0.00 0.03 0.00 0.00 46.19 43.70 1jjx s LEU 91 CO -0.19 -1.38 0.33 -0.69 0.23 0.00 0.00 176.35 174.64 1jjx s VAL 92 N 3.91 4.63 -0.23 -1.59 1.01 -0.00 -1.27 120.40 126.86 1jjx s VAL 92 Ca 0.22 -1.32 -0.20 0.00 0.00 0.00 0.00 61.98 60.68 1jjx s VAL 92 Cb -0.17 -3.83 -0.02 0.00 0.00 0.00 0.00 36.38 32.35 1jjx s VAL 92 CO 0.11 -0.57 0.59 -2.28 0.00 0.00 0.00 175.10 172.95 1jjx s HIS 93 N 1.50 3.32 -0.30 5.22 2.46 -0.86 -1.18 115.29 125.45 1jjx s HIS 93 Ca 0.04 0.81 -0.02 0.00 0.47 0.00 0.00 55.06 56.35 1jjx s HIS 93 Cb -0.24 -2.78 0.05 0.00 -0.13 0.00 0.00 32.58 29.47 1jjx s HIS 93 CO 0.03 -0.24 0.01 0.42 -2.47 0.00 0.00 174.74 172.50 1jjx s ILE 94 N 2.16 3.11 -0.13 0.89 1.01 -0.10 -0.95 121.20 127.19 1jjx s ILE 94 Ca 0.26 -1.32 -0.17 0.00 0.00 0.00 0.00 60.65 59.41 1jjx s ILE 94 Cb -0.16 -2.77 -0.04 0.00 0.01 0.00 0.00 42.46 39.50 1jjx s ILE 94 CO 0.09 -0.10 0.44 -1.10 0.00 0.00 0.00 174.94 174.27 1jjx s GLN 95 N 1.28 4.32 -0.14 2.79 -0.21 -0.54 -1.44 119.66 125.71 1jjx s GLN 95 Ca -0.04 0.37 0.02 0.00 0.02 0.00 0.00 55.36 55.72 1jjx s GLN 95 Cb -0.20 -3.44 0.01 0.00 1.00 0.00 0.00 33.01 30.39 1jjx s GLN 95 CO -0.01 0.16 -0.19 0.15 -2.12 0.00 0.00 175.29 173.29 1jjx s LYS 96 N 0.64 2.69 -0.17 2.91 1.02 -0.23 -2.45 119.74 124.15 1jjx s LYS 96 Ca 0.24 -0.73 -0.07 0.00 0.02 0.00 0.00 55.97 55.43 1jjx s LYS 96 Cb -0.15 -2.26 0.07 0.00 -0.52 0.00 0.00 37.83 34.97 1jjx s LYS 96 CO 0.09 -0.10 0.37 1.67 -0.92 0.00 0.00 175.35 176.46 1jjx s TRP 97 N 1.05 -0.63 -1.48 3.18 -2.14 -0.52 -0.76 118.94 117.65 1jjx s TRP 97 Ca -0.03 1.28 -0.11 0.00 2.66 0.00 0.00 56.10 59.90 1jjx s TRP 97 Cb -0.14 0.20 0.07 0.00 -3.10 0.00 0.00 33.47 30.50 1jjx s TRP 97 CO -0.05 -0.39 0.82 -0.25 -2.66 0.00 0.00 176.95 174.41 1jjx n ASP 98 N 4.94 -4.82 0.00 -2.66 8.00 -1.26 -0.96 116.55 119.79 1jjx n ASP 98 Ca -0.14 -0.61 0.00 0.00 0.71 0.00 0.00 54.79 54.75 1jjx n ASP 98 Cb 0.52 -3.88 0.00 0.00 -0.02 0.00 0.00 41.12 37.74 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 -1.55 2.77 3.78 0.44 0.00 -1.26 -5.05 105.19 104.31 1jjx n GLY 99 Ca 0.01 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.65 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 -0.03 4.59 -0.04 1.61 1.02 -0.13 -5.09 119.74 121.67 1jjx s LYS 100 Ca 0.00 1.26 -0.01 0.00 0.02 0.00 0.00 55.97 57.24 1jjx s LYS 100 Cb 0.00 -3.02 0.03 0.00 -0.52 0.00 0.00 37.83 34.32 1jjx s LYS 100 CO 0.00 0.42 0.04 -2.00 -0.92 0.00 0.00 175.35 172.88 1jjx s GLU 101 N -1.65 0.06 0.01 1.68 2.12 -1.26 -1.44 118.70 118.22 1jjx s GLU 101 Ca 0.44 0.27 0.04 0.00 0.36 0.00 0.00 54.97 56.08 1jjx s GLU 101 Cb -0.21 -0.50 -0.03 0.00 0.26 0.00 0.00 34.13 33.65 1jjx s GLU 101 CO 0.26 -0.27 -0.11 -0.08 -0.54 0.00 0.00 175.26 174.53 1jjx s THR 102 N 1.76 3.36 0.01 -1.70 -1.32 -1.03 -4.36 115.64 112.36 1jjx s THR 102 Ca -0.00 -0.89 0.08 0.00 -1.21 0.00 0.00 61.69 59.67 1jjx s THR 102 Cb -0.12 -2.44 -0.02 0.00 -1.51 0.00 0.00 72.50 68.40 1jjx s THR 102 CO -0.03 0.39 -0.25 0.54 -2.21 0.00 0.00 174.62 173.07 1jjx s ASN 103 N -1.37 2.90 -0.31 8.08 2.20 -0.79 -1.46 114.94 124.19 1jjx s ASN 103 Ca 0.16 -0.50 0.03 0.00 -0.94 0.00 0.00 52.86 51.60 1jjx s ASN 103 Cb -0.11 -0.29 0.09 0.00 -2.00 0.00 0.00 41.25 38.94 1jjx s ASN 103 CO 0.06 0.27 0.02 -0.36 -2.94 0.00 0.00 177.10 174.15 1jjx s PHE 104 N -0.68 3.24 -0.50 1.54 0.40 -0.13 -1.71 117.98 120.14 1jjx s PHE 104 Ca 0.10 -2.57 -0.16 0.00 -0.60 0.00 0.00 56.93 53.70 1jjx s PHE 104 Cb -0.09 -2.43 0.09 0.00 0.51 0.00 0.00 43.02 41.10 1jjx s PHE 104 CO 0.00 -0.91 0.46 0.08 0.70 0.00 0.00 175.22 175.56 1jjx s VAL 105 N 1.09 5.18 -0.31 -0.44 1.01 0.38 -2.02 120.40 125.29 1jjx s VAL 105 Ca 0.05 -1.18 -0.14 0.00 0.00 0.00 0.00 61.98 60.72 1jjx s VAL 105 Cb -0.19 -4.23 -0.03 0.00 0.00 0.00 0.00 36.38 31.93 1jjx s VAL 105 CO -0.10 -0.72 0.31 -0.13 0.00 0.00 0.00 175.10 174.46 1jjx s ARG 106 N 1.75 3.72 -0.03 2.72 0.52 -0.39 -0.87 118.95 126.37 1jjx s ARG 106 Ca 0.05 -0.34 0.01 0.00 -0.52 0.00 0.00 55.73 54.93 1jjx s ARG 106 Cb -0.26 -3.75 0.01 0.00 0.52 0.00 0.00 34.95 31.48 1jjx s ARG 106 CO 0.06 -0.39 -0.04 -1.83 0.02 0.00 0.00 175.30 173.11 1jjx s GLU 107 N 1.93 0.62 -0.22 3.54 -1.05 -0.42 -0.50 118.70 122.60 1jjx s GLU 107 Ca 0.11 -0.12 -0.26 0.00 -0.15 0.00 0.00 54.97 54.54 1jjx s GLU 107 Cb -0.16 -0.64 -0.00 0.00 -0.44 0.00 0.00 34.13 32.88 1jjx s GLU 107 CO 0.11 -0.00 0.90 0.42 0.95 0.00 0.00 175.26 177.64 1jjx s ILE 108 N 0.50 4.80 0.00 1.83 -1.09 -1.26 -0.84 121.20 125.14 1jjx s ILE 108 Ca -0.06 1.75 0.00 0.00 -2.23 0.00 0.00 60.65 60.11 1jjx s ILE 108 Cb -0.10 -4.19 0.00 0.00 -1.58 0.00 0.00 42.46 36.59 1jjx s ILE 108 CO -0.00 -0.08 0.00 1.17 -1.23 0.00 0.00 174.94 174.80 1jjx n LYS 109 N 5.89 0.00 -3.56 2.79 3.00 -0.20 -4.87 118.16 121.20 1jjx n LYS 109 Ca 0.07 0.07 -0.28 0.00 -0.00 0.00 0.00 58.31 58.18 1jjx n LYS 109 Cb 0.47 -0.39 -0.11 0.00 0.00 0.00 0.00 35.03 35.00 1jjx n LYS 109 CO 0.00 0.00 0.00 0.34 0.00 0.00 0.00 177.40 177.74 1jjx s ASP 110 N -1.75 2.70 0.00 3.14 -1.08 -1.26 -4.88 116.67 113.54 1jjx s ASP 110 Ca 0.00 -3.06 0.00 0.00 -0.52 0.00 0.00 52.55 48.97 1jjx s ASP 110 Cb 0.00 -0.79 0.00 0.00 -1.46 0.00 0.00 42.92 40.67 1jjx s ASP 110 CO 0.00 -0.18 0.00 0.61 0.52 0.00 0.00 175.17 176.12 1jjx n GLY 111 N 2.91 1.66 3.84 2.66 0.00 -1.26 -5.00 105.19 109.99 1jjx n GLY 111 Ca 0.22 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.87 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 3.95 -0.34 1.61 1.02 -1.26 -4.66 119.74 120.05 1jjx s LYS 112 Ca 0.00 0.44 -0.26 0.00 0.02 0.00 0.00 55.97 56.17 1jjx s LYS 112 Cb 0.00 -3.10 0.01 0.00 -0.52 0.00 0.00 37.83 34.22 1jjx s LYS 112 CO 0.00 0.60 0.91 1.41 -0.92 0.00 0.00 175.35 177.35 1jjx s MET 113 N -1.48 3.90 -0.49 1.68 -2.45 -0.41 -1.03 119.30 119.02 1jjx s MET 113 Ca 0.30 0.64 -0.21 0.00 -1.25 0.00 0.00 55.69 55.17 1jjx s MET 113 Cb -0.16 -3.77 0.04 0.00 1.25 0.00 0.00 34.83 32.18 1jjx s MET 113 CO 0.17 -0.87 0.71 0.08 1.05 0.00 0.00 175.02 176.16 1jjx s VAL 114 N 3.35 4.74 -0.44 10.11 1.01 -0.02 -1.15 120.40 138.00 1jjx s VAL 114 Ca 0.37 -0.04 -0.16 0.00 0.00 0.00 0.00 61.98 62.16 1jjx s VAL 114 Cb -0.13 -4.32 0.04 0.00 0.00 0.00 0.00 36.38 31.98 1jjx s VAL 114 CO 0.16 -0.79 0.36 -0.32 0.00 0.00 0.00 175.10 174.52 1jjx s MET 115 N 3.03 2.99 -0.35 2.72 0.00 -0.74 -1.31 119.30 125.64 1jjx s MET 115 Ca 0.22 -1.10 -0.16 0.00 0.00 0.00 0.00 55.69 54.65 1jjx s MET 115 Cb -0.15 -4.04 -0.00 0.00 0.00 0.00 0.00 34.83 30.64 1jjx s MET 115 CO 0.17 -0.87 0.43 0.99 0.00 0.00 0.00 175.02 175.73 1jjx s THR 116 N 1.75 5.10 -0.25 10.11 2.01 -0.05 -0.70 115.64 133.61 1jjx s THR 116 Ca 0.06 0.10 -0.09 0.00 0.31 0.00 0.00 61.69 62.07 1jjx s THR 116 Cb -0.21 -3.90 -0.04 0.00 0.01 0.00 0.00 72.50 68.37 1jjx s THR 116 CO 0.09 -0.18 0.11 -0.76 -0.69 0.00 0.00 174.62 173.20 1jjx s LEU 117 N 2.17 3.70 -0.01 4.42 1.02 0.61 -0.47 118.68 130.12 1jjx s LEU 117 Ca 0.14 -0.10 0.01 0.00 0.02 0.00 0.00 54.13 54.20 1jjx s LEU 117 Cb -0.16 -2.00 0.00 0.00 0.02 0.00 0.00 46.19 44.05 1jjx s LEU 117 CO 0.12 -0.02 -0.04 0.28 0.02 0.00 0.00 176.35 176.71 1jjx s THR 118 N 1.55 0.36 -0.97 5.49 -1.32 -0.69 -0.55 115.64 119.49 1jjx s THR 118 Ca 0.06 -0.17 -0.04 0.00 -1.21 0.00 0.00 61.69 60.34 1jjx s THR 118 Cb -0.15 -0.32 0.25 0.00 -1.51 0.00 0.00 72.50 70.77 1jjx s THR 118 CO 0.06 0.11 0.99 0.33 -2.21 0.00 0.00 174.62 173.91 1jjx n PHE 119 N 3.14 4.18 0.00 9.09 7.35 -0.89 -1.88 117.46 138.45 1jjx n PHE 119 Ca -0.15 -3.82 0.00 0.00 -0.76 0.00 0.00 57.45 52.72 1jjx n PHE 119 Cb 0.57 -1.28 0.00 0.00 0.35 0.00 0.00 39.48 39.12 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 2.13 1.21 0.11 7.13 0.00 -1.26 -3.36 105.19 111.15 1jjx n GLY 120 Ca 0.24 0.34 -0.16 0.00 0.00 0.00 0.00 46.02 46.44 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 0.27 -3.36 1.61 1.82 -1.99 -3.48 116.42 111.29 1jjx h ASP 121 Ca 0.00 -0.52 -0.56 0.00 -0.39 0.00 0.00 57.03 55.55 1jjx h ASP 121 Cb 0.00 -0.09 -0.06 0.00 0.68 0.00 0.00 39.33 39.86 1jjx h ASP 121 CO 0.00 1.46 0.07 -0.69 -1.61 0.00 0.00 179.24 178.47 1jjx s VAL 122 N -2.59 5.06 -0.11 2.25 1.01 -1.21 -5.06 120.40 119.74 1jjx s VAL 122 Ca -0.13 1.38 0.02 0.00 0.00 0.00 0.00 61.98 63.25 1jjx s VAL 122 Cb 0.07 -4.01 0.01 0.00 0.00 0.00 0.00 36.38 32.45 1jjx s VAL 122 CO 0.81 0.25 -0.17 -0.69 0.00 0.00 0.00 175.10 175.30 1jjx s VAL 123 N 0.83 1.65 0.14 2.92 1.01 -1.26 -2.10 120.40 123.59 1jjx s VAL 123 Ca 0.36 -0.74 0.09 0.00 0.00 0.00 0.00 61.98 61.68 1jjx s VAL 123 Cb -0.17 -1.49 -0.04 0.00 0.00 0.00 0.00 36.38 34.68 1jjx s VAL 123 CO 0.17 0.47 -0.14 0.00 0.00 0.00 0.00 175.10 175.60 1jjx s ALA 124 N 0.88 2.80 -0.18 5.51 0.00 0.28 -4.78 121.76 126.28 1jjx s ALA 124 Ca -0.08 -1.39 0.01 0.00 0.00 0.00 0.00 51.96 50.49 1jjx s ALA 124 Cb -0.15 -0.70 0.03 0.00 0.00 0.00 0.00 23.12 22.30 1jjx s ALA 124 CO -0.01 0.55 -0.12 0.08 0.00 0.00 0.00 175.76 176.26 1jjx s VAL 125 N -1.37 1.63 -0.44 0.00 1.01 -0.67 -0.28 120.40 120.28 1jjx s VAL 125 Ca 0.21 -0.85 -0.17 0.00 0.00 0.00 0.00 61.98 61.16 1jjx s VAL 125 Cb -0.10 -1.63 0.03 0.00 0.00 0.00 0.00 36.38 34.69 1jjx s VAL 125 CO 0.12 0.30 0.47 -0.13 0.00 0.00 0.00 175.10 175.86 1jjx s ARG 126 N 1.43 3.09 0.08 2.72 0.52 0.12 -1.29 118.95 125.62 1jjx s ARG 126 Ca 0.02 -0.84 -0.24 0.00 -0.52 0.00 0.00 55.73 54.14 1jjx s ARG 126 Cb -0.15 -4.01 -0.06 0.00 0.52 0.00 0.00 34.95 31.25 1jjx s ARG 126 CO -0.09 -0.93 0.73 -1.01 0.02 0.00 0.00 175.30 174.01 1jjx s HIS 127 N 2.17 3.79 -0.03 -0.53 3.76 -0.12 -1.80 115.29 122.54 1jjx s HIS 127 Ca 0.12 1.47 0.01 0.00 -0.15 0.00 0.00 55.06 56.52 1jjx s HIS 127 Cb -0.18 -2.75 0.01 0.00 1.11 0.00 0.00 32.58 30.78 1jjx s HIS 127 CO 0.13 0.39 -0.05 0.71 -0.85 0.00 0.00 174.74 175.07 1jjx s TYR 128 N -0.54 0.72 0.08 1.40 2.02 -0.30 -0.49 117.35 120.25 1jjx s TYR 128 Ca 0.36 -0.18 0.01 0.00 -0.37 0.00 0.00 57.07 56.88 1jjx s TYR 128 Cb -0.21 -0.60 -0.04 0.00 -0.40 0.00 0.00 41.96 40.71 1jjx s TYR 128 CO 0.23 -0.14 0.21 -1.21 -1.57 0.00 0.00 175.55 173.07 1jjx s GLU 129 N 0.62 3.37 0.06 -0.62 2.02 -0.57 -1.29 118.70 122.28 1jjx s GLU 129 Ca -0.08 -0.51 -0.31 0.00 0.02 0.00 0.00 54.97 54.09 1jjx s GLU 129 Cb -0.12 -2.98 -0.06 0.00 0.10 0.00 0.00 34.13 31.07 1jjx s GLU 129 CO 0.00 0.58 1.32 0.15 0.02 0.00 0.00 175.26 177.34 1jjx s LYS 130 N -2.68 4.35 0.00 1.61 1.02 -1.26 -1.11 119.74 121.67 1jjx s LYS 130 Ca 0.34 1.94 0.25 0.00 0.02 0.00 0.00 55.97 58.52 1jjx s LYS 130 Cb -0.12 -3.37 0.41 0.00 -0.52 0.00 0.00 37.83 34.23 1jjx s LYS 130 CO 0.27 -0.41 1.38 0.00 -0.92 0.00 0.00 175.35 175.68