#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1jjx n GLU 2 N 0.00 0.00 0.26 1.45 2.13 -1.26 -3.98 120.64 119.24 1jjx n GLU 2 Ca 0.00 0.00 0.09 0.00 0.66 0.00 0.00 57.16 57.91 1jjx n GLU 2 Cb 0.00 0.00 0.67 0.00 0.27 0.00 0.00 31.44 32.38 1jjx n GLU 2 CO 0.00 0.00 0.00 0.00 -0.41 0.00 0.00 177.13 176.72 1jjx h ALA 3 N 0.00 1.91 -0.00 4.31 0.00 -2.03 -3.02 119.26 120.43 1jjx h ALA 3 Ca 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 54.90 1jjx h ALA 3 Cb 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 17.79 17.79 1jjx h ALA 3 CO 0.00 0.02 -0.07 1.19 0.00 0.00 0.00 179.25 180.39 1jjx n PHE 4 N -4.43 0.00 -2.30 0.00 3.01 -1.26 -4.89 117.46 107.59 1jjx n PHE 4 Ca -0.03 0.00 -0.35 0.00 1.01 0.00 0.00 57.45 58.08 1jjx n PHE 4 Cb 0.10 -0.28 -0.04 0.00 -0.01 0.00 0.00 39.48 39.25 1jjx n PHE 4 CO 0.00 0.00 0.00 0.00 1.01 0.00 0.00 176.76 177.77 1jjx s ALA 6 N 7.52 -1.77 -0.19 0.00 0.00 -0.89 -5.00 121.76 121.43 1jjx s ALA 6 Ca 0.57 0.29 -0.23 0.00 0.00 0.00 0.00 51.96 52.60 1jjx s ALA 6 Cb -0.04 0.57 -0.02 0.00 0.00 0.00 0.00 23.12 23.63 1jjx s ALA 6 CO -0.02 -1.02 0.74 0.99 0.00 0.00 0.00 175.76 176.45 1jjx s THR 7 N -3.12 4.94 -0.20 0.00 2.01 -1.26 -1.70 115.64 116.32 1jjx s THR 7 Ca 0.12 1.41 0.00 0.00 0.31 0.00 0.00 61.69 63.54 1jjx s THR 7 Cb -0.00 -4.04 0.02 0.00 0.01 0.00 0.00 72.50 68.48 1jjx s THR 7 CO 0.00 0.05 -0.16 0.26 -0.69 0.00 0.00 174.62 174.09 1jjx s TRP 8 N 2.12 2.88 -0.12 4.92 0.52 0.01 -0.55 118.94 128.72 1jjx s TRP 8 Ca 0.33 -1.59 -0.05 0.00 0.02 0.00 0.00 56.10 54.81 1jjx s TRP 8 Cb -0.16 -1.96 -0.04 0.00 -1.15 0.00 0.00 33.47 30.16 1jjx s TRP 8 CO 0.11 -0.77 0.06 0.15 0.02 0.00 0.00 176.95 176.51 1jjx s LYS 9 N 1.30 3.40 -0.04 4.98 1.02 -0.19 -0.30 119.74 129.91 1jjx s LYS 9 Ca 0.03 -0.31 -0.30 0.00 0.02 0.00 0.00 55.97 55.41 1jjx s LYS 9 Cb -0.14 -3.02 -0.06 0.00 -0.52 0.00 0.00 37.83 34.09 1jjx s LYS 9 CO -0.10 0.60 1.62 -1.17 -0.92 0.00 0.00 175.35 175.38 1jjx s LEU 10 N -0.55 4.32 -0.07 3.17 0.20 -1.23 -1.42 118.68 123.10 1jjx s LEU 10 Ca 0.10 2.24 0.11 0.00 0.69 0.00 0.00 54.13 57.27 1jjx s LEU 10 Cb -0.12 -3.54 -0.16 0.00 -0.43 0.00 0.00 46.19 41.94 1jjx s LEU 10 CO 0.02 -0.90 0.13 0.35 -0.29 0.00 0.00 176.35 175.66 1jjx n THR 11 N 5.32 0.47 -3.48 3.68 -2.24 0.20 -4.93 114.28 113.29 1jjx n THR 11 Ca 0.17 -0.40 -0.10 0.00 -2.27 0.00 0.00 64.05 61.45 1jjx n THR 11 Cb 0.43 -0.34 -0.09 0.00 -2.10 0.00 0.00 70.33 68.23 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 -3.99 0.19 -0.90 3.42 2.47 -1.19 -4.97 114.94 109.97 1jjx s ASN 12 Ca -0.05 0.45 -0.16 0.00 0.42 0.00 0.00 52.86 53.51 1jjx s ASN 12 Cb 0.05 1.09 0.18 0.00 -1.45 0.00 0.00 41.25 41.11 1jjx s ASN 12 CO 0.48 -0.28 0.98 -0.94 -3.72 0.00 0.00 177.10 173.62 1jjx s SER 13 N 2.54 6.73 -0.45 -4.21 1.04 -1.26 -1.06 113.70 117.02 1jjx s SER 13 Ca 0.07 -2.41 -0.23 0.00 0.48 0.00 0.00 55.95 53.86 1jjx s SER 13 Cb -0.14 -2.31 0.02 0.00 0.10 0.00 0.00 66.02 63.69 1jjx s SER 13 CO -0.14 -0.81 0.77 -1.58 0.98 0.00 0.00 173.24 172.46 1jjx s GLN 14 N 1.41 3.41 -1.34 4.02 0.74 -0.01 -4.03 119.66 123.86 1jjx s GLN 14 Ca 0.26 -0.12 -0.04 0.00 0.05 0.00 0.00 55.36 55.52 1jjx s GLN 14 Cb -0.07 -3.93 0.00 0.00 1.10 0.00 0.00 33.01 30.11 1jjx s GLN 14 CO -0.09 -1.09 0.55 -1.71 -0.55 0.00 0.00 175.29 172.39 1jjx n ASN 15 N 6.66 -5.53 -3.61 6.67 5.15 -1.26 -0.71 115.26 122.62 1jjx n ASN 15 Ca 0.02 -0.26 -0.41 0.00 -0.60 0.00 0.00 54.58 53.33 1jjx n ASN 15 Cb 0.48 -4.35 -0.01 0.00 -0.53 0.00 0.00 39.78 35.37 1jjx n ASN 15 CO 0.00 0.00 0.00 0.33 1.40 0.00 0.00 177.26 178.99 1jjx n PHE 16 N -4.36 2.99 0.03 1.20 7.35 -1.26 -3.64 117.46 119.78 1jjx n PHE 16 Ca -0.09 -2.95 0.00 0.00 -0.76 0.00 0.00 57.45 53.64 1jjx n PHE 16 Cb 0.60 -2.33 0.00 0.00 0.35 0.00 0.00 39.48 38.10 1jjx n PHE 16 CO 0.00 0.00 0.00 -3.47 -0.76 0.00 0.00 176.76 172.53 1jjx n ASP 17 N 4.42 -0.60 -0.18 -2.13 -0.08 -1.26 -4.87 116.55 111.86 1jjx n ASP 17 Ca 0.58 0.15 -0.09 0.00 -1.51 0.00 0.00 54.79 53.92 1jjx n ASP 17 Cb 0.32 0.88 0.01 0.00 2.34 0.00 0.00 41.12 44.67 1jjx n ASP 17 CO 0.00 0.00 0.00 -0.08 0.12 0.00 0.00 177.20 177.24 1jjx h GLU 18 N 0.00 0.85 -0.60 -0.67 4.81 -1.94 -2.18 114.58 114.85 1jjx h GLU 18 Ca 0.00 -0.25 0.11 0.00 -0.13 0.00 0.00 59.36 59.10 1jjx h GLU 18 Cb 0.00 -0.09 -0.12 0.00 0.63 0.00 0.00 28.75 29.17 1jjx h GLU 18 CO 0.00 0.86 -0.26 -0.92 -0.73 0.00 0.00 179.01 177.96 1jjx h TYR 19 N 0.72 -0.68 -0.00 0.92 3.20 -1.84 -0.53 116.97 118.76 1jjx h TYR 19 Ca 0.15 0.07 0.00 0.00 3.14 0.00 0.00 58.73 62.08 1jjx h TYR 19 Cb 0.45 0.39 -0.00 0.00 1.54 0.00 0.00 36.73 39.11 1jjx h TYR 19 CO 0.03 -0.34 0.00 0.52 -1.64 0.00 0.00 178.16 176.73 1jjx h MET 20 N -0.11 0.00 -0.50 1.82 2.86 -1.86 -1.27 114.93 115.87 1jjx h MET 20 Ca 0.26 -0.00 0.07 0.00 -2.06 0.00 0.00 59.70 57.97 1jjx h MET 20 Cb 0.52 -0.00 -0.06 0.00 0.06 0.00 0.00 31.60 32.13 1jjx h MET 20 CO -0.67 0.01 0.19 -0.22 1.06 0.00 0.00 176.91 177.29 1jjx h LYS 21 N -0.01 0.37 -0.24 1.72 1.63 -1.35 -3.01 116.57 115.68 1jjx h LYS 21 Ca 0.00 -0.02 -0.13 0.00 -0.85 0.00 0.00 60.65 59.65 1jjx h LYS 21 Cb 0.01 -0.08 -0.01 0.00 -0.60 0.00 0.00 32.23 31.55 1jjx h LYS 21 CO -0.00 0.24 -0.40 0.00 -3.45 0.00 0.00 179.45 175.85 1jjx h ALA 22 N 1.33 0.86 -0.76 5.00 0.00 -1.04 -3.27 119.26 121.37 1jjx h ALA 22 Ca 0.24 -0.44 -0.04 0.00 0.00 0.00 0.00 54.91 54.68 1jjx h ALA 22 Cb 0.24 -0.11 -0.03 0.00 0.00 0.00 0.00 17.79 17.89 1jjx h ALA 22 CO -0.23 0.64 0.32 1.25 0.00 0.00 0.00 179.25 181.23 1jjx h LEU 23 N 0.47 1.03 -0.56 0.00 6.46 -1.26 -3.49 115.31 117.96 1jjx h LEU 23 Ca 0.04 -0.14 0.00 0.00 -0.12 0.00 0.00 57.88 57.66 1jjx h LEU 23 Cb 0.90 -0.27 0.00 0.00 -0.73 0.00 0.00 40.66 40.56 1jjx h LEU 23 CO 0.08 0.90 0.00 0.61 -0.62 0.00 0.00 178.44 179.40 1jjx n GLY 24 N -0.96 0.73 3.93 3.75 0.00 -1.14 -5.11 105.19 106.39 1jjx n GLY 24 Ca 0.07 -0.45 -0.25 0.00 0.00 0.00 0.00 46.02 45.39 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 -1.88 4.19 0.33 1.61 -7.23 -1.18 -5.10 120.40 111.15 1jjx s VAL 25 Ca 0.00 -0.23 -0.27 0.00 -1.81 0.00 0.00 61.98 59.66 1jjx s VAL 25 Cb 0.00 -3.58 -0.09 0.00 0.56 0.00 0.00 36.38 33.26 1jjx s VAL 25 CO 0.00 -0.49 1.13 -0.83 -0.31 0.00 0.00 175.10 174.60 1jjx s GLY 26 N -4.20 2.96 0.24 2.32 0.00 -1.26 -4.97 107.32 102.40 1jjx s GLY 26 Ca 0.49 0.91 -0.07 0.00 0.00 0.00 0.00 44.72 46.05 1jjx s GLY 26 CO 0.41 1.47 1.90 -2.75 0.00 0.00 0.00 173.10 174.13 1jjx h PHE 27 N 3.26 1.11 -0.93 1.90 3.04 -1.99 -2.22 116.94 121.10 1jjx h PHE 27 Ca -0.48 0.03 0.14 0.00 3.98 0.00 0.00 57.97 61.65 1jjx h PHE 27 Cb 1.22 -0.37 -0.09 0.00 2.56 0.00 0.00 35.95 39.26 1jjx h PHE 27 CO 0.57 0.67 0.54 0.00 -2.02 0.00 0.00 178.31 178.08 1jjx h ALA 28 N 1.35 1.44 -0.05 2.41 0.00 -1.99 -1.85 119.26 120.57 1jjx h ALA 28 Ca 0.34 0.06 0.01 0.00 0.00 0.00 0.00 54.91 55.33 1jjx h ALA 28 Cb -0.07 -0.10 -0.01 0.00 0.00 0.00 0.00 17.79 17.60 1jjx h ALA 28 CO -0.09 0.03 -0.04 1.15 0.00 0.00 0.00 179.25 180.30 1jjx h THR 29 N 0.79 0.89 -0.53 0.00 2.02 -1.68 -0.02 112.91 114.36 1jjx h THR 29 Ca 0.50 0.00 -0.03 0.00 0.77 0.00 0.00 66.41 67.65 1jjx h THR 29 Cb 0.64 0.89 -0.03 0.00 -1.74 0.00 0.00 68.15 67.91 1jjx h THR 29 CO -0.33 0.00 0.21 0.08 0.37 0.00 0.00 175.52 175.85 1jjx h ARG 30 N -0.04 0.77 0.08 6.66 0.11 -1.41 -2.44 114.38 118.11 1jjx h ARG 30 Ca 0.03 -0.12 -0.00 0.00 0.10 0.00 0.00 59.98 59.99 1jjx h ARG 30 Cb 0.09 -0.14 0.00 0.00 1.11 0.00 0.00 29.97 31.04 1jjx h ARG 30 CO -0.08 0.64 -0.04 1.96 0.10 0.00 0.00 179.97 182.56 1jjx h GLN 31 N 0.76 -0.10 -0.71 0.08 1.08 -1.29 -2.02 115.11 112.92 1jjx h GLN 31 Ca 0.18 0.01 0.15 0.00 -1.45 0.00 0.00 58.65 57.54 1jjx h GLN 31 Cb 0.16 0.02 -0.13 0.00 -0.05 0.00 0.00 27.48 27.48 1jjx h GLN 31 CO -0.02 0.08 -0.09 0.28 -0.95 0.00 0.00 178.83 178.13 1jjx h VAL 32 N -0.26 0.34 -0.01 -0.54 2.07 -0.91 0.01 116.25 116.95 1jjx h VAL 32 Ca -0.01 -0.02 -0.13 0.00 0.82 0.00 0.00 66.70 67.37 1jjx h VAL 32 Cb 0.22 0.29 -0.02 0.00 -1.52 0.00 0.00 31.29 30.26 1jjx h VAL 32 CO 0.02 0.01 -0.59 1.23 0.02 0.00 0.00 177.57 178.26 1jjx h GLY 33 N 0.05 0.02 0.54 2.17 0.00 -1.51 -3.35 103.07 100.99 1jjx h GLY 33 Ca 0.36 -0.03 -0.10 0.00 0.00 0.00 0.00 47.33 47.56 1jjx h GLY 33 CO -0.68 0.02 -0.40 3.43 0.00 0.00 0.00 176.54 178.91 1jjx h ASN 34 N 0.01 0.33 -0.82 0.19 2.35 -0.88 -3.37 115.58 113.39 1jjx h ASN 34 Ca -0.01 -0.81 -0.43 0.00 -0.55 0.00 0.00 56.30 54.51 1jjx h ASN 34 Cb 1.05 -0.10 -0.16 0.00 0.05 0.00 0.00 38.32 39.16 1jjx h ASN 34 CO 0.08 1.10 0.30 1.33 -1.65 0.00 0.00 177.43 178.59 1jjx n VAL 35 N -4.38 3.16 -3.95 2.81 0.24 -0.05 -4.90 118.33 111.26 1jjx n VAL 35 Ca -0.10 -2.53 -0.09 0.00 -2.04 0.00 0.00 64.34 59.57 1jjx n VAL 35 Cb 0.59 -1.59 -0.08 0.00 -1.47 0.00 0.00 33.84 31.30 1jjx n VAL 35 CO 0.00 0.00 0.00 0.28 -2.14 0.00 0.00 176.83 174.97 1jjx s THR 36 N -1.87 0.14 -0.76 3.34 -1.32 -1.25 -4.97 115.64 108.94 1jjx s THR 36 Ca 0.54 -1.41 -0.12 0.00 -1.21 0.00 0.00 61.69 59.49 1jjx s THR 36 Cb 0.35 -1.55 0.20 0.00 -1.51 0.00 0.00 72.50 69.98 1jjx s THR 36 CO -0.15 -0.61 0.68 -1.59 -2.21 0.00 0.00 174.62 170.73 1jjx s LYS 37 N -3.91 3.34 -0.10 7.08 -2.85 -1.26 -5.04 119.74 117.00 1jjx s LYS 37 Ca 0.10 -2.39 -0.30 0.00 -1.00 0.00 0.00 55.97 52.39 1jjx s LYS 37 Cb 0.05 -4.29 -0.02 0.00 -2.06 0.00 0.00 37.83 31.51 1jjx s LYS 37 CO -0.07 -1.27 1.17 -1.25 0.10 0.00 0.00 175.35 174.03 1jjx s PRO 38 N 0.29 4.33 -0.49 1.78 0.04 -1.26 -4.63 135.00 135.05 1jjx s PRO 38 Ca 0.16 1.60 -0.15 0.00 0.04 0.00 0.00 61.00 62.66 1jjx s PRO 38 Cb -0.14 -3.61 0.10 0.00 0.04 0.00 0.00 34.50 30.89 1jjx s PRO 38 CO -0.07 -0.50 0.42 0.99 0.04 0.00 0.00 177.00 177.89 1jjx s THR 39 N 2.55 5.07 -0.53 1.26 2.01 -0.32 -3.46 115.64 122.21 1jjx s THR 39 Ca 0.54 -1.31 -0.18 0.00 0.31 0.00 0.00 61.69 61.04 1jjx s THR 39 Cb -0.22 -4.14 0.08 0.00 0.01 0.00 0.00 72.50 68.23 1jjx s THR 39 CO 0.18 -0.70 0.61 -0.69 -0.69 0.00 0.00 174.62 173.33 1jjx s VAL 40 N 1.59 4.94 -0.43 3.82 1.01 0.59 -1.50 120.40 130.42 1jjx s VAL 40 Ca 0.04 -0.86 -0.21 0.00 0.00 0.00 0.00 61.98 60.95 1jjx s VAL 40 Cb -0.27 -4.34 0.02 0.00 0.00 0.00 0.00 36.38 31.79 1jjx s VAL 40 CO 0.04 -0.89 0.68 -0.63 0.00 0.00 0.00 175.10 174.30 1jjx s ILE 41 N 2.40 4.79 -0.23 2.22 1.01 -0.04 -0.81 121.20 130.54 1jjx s ILE 41 Ca 0.11 0.28 -0.16 0.00 0.00 0.00 0.00 60.65 60.88 1jjx s ILE 41 Cb -0.23 -4.22 -0.04 0.00 0.01 0.00 0.00 42.46 37.99 1jjx s ILE 41 CO 0.08 -0.59 0.42 -0.63 0.00 0.00 0.00 174.94 174.22 1jjx s ILE 42 N 2.93 5.16 0.02 2.92 1.01 -0.69 -0.59 121.20 131.96 1jjx s ILE 42 Ca 0.25 0.71 0.02 0.00 0.00 0.00 0.00 60.65 61.63 1jjx s ILE 42 Cb -0.14 -3.74 -0.01 0.00 0.01 0.00 0.00 42.46 38.58 1jjx s ILE 42 CO 0.19 0.19 -0.08 -0.94 0.00 0.00 0.00 174.94 174.31 1jjx s SER 43 N 1.32 0.88 -0.37 3.58 1.04 -0.65 -2.09 113.70 117.41 1jjx s SER 43 Ca 0.18 -0.29 -0.14 0.00 0.48 0.00 0.00 55.95 56.18 1jjx s SER 43 Cb -0.15 -0.05 -0.00 0.00 0.10 0.00 0.00 66.02 65.92 1jjx s SER 43 CO 0.09 -0.02 0.29 -1.10 0.98 0.00 0.00 173.24 173.48 1jjx s GLN 44 N -0.71 3.31 -0.61 4.02 -0.21 -1.26 -0.17 119.66 124.03 1jjx s GLN 44 Ca -0.02 -0.74 -0.02 0.00 0.02 0.00 0.00 55.36 54.61 1jjx s GLN 44 Cb -0.05 -3.87 0.16 0.00 1.00 0.00 0.00 33.01 30.24 1jjx s GLN 44 CO 0.00 -0.58 0.42 -1.21 -2.12 0.00 0.00 175.29 171.80 1jjx s GLU 45 N 1.78 2.49 0.00 2.91 2.02 -0.37 -4.94 118.70 122.60 1jjx s GLU 45 Ca 0.07 -2.54 0.00 0.00 0.02 0.00 0.00 54.97 52.52 1jjx s GLU 45 Cb -0.18 -3.68 0.00 0.00 0.10 0.00 0.00 34.13 30.37 1jjx s GLU 45 CO 0.11 -1.16 0.00 0.41 0.02 0.00 0.00 175.26 174.63 1jjx n GLY 46 N 3.45 2.25 0.93 -1.39 0.00 -1.26 -3.56 105.19 105.62 1jjx n GLY 46 Ca 0.07 0.04 -0.02 0.00 0.00 0.00 0.00 46.02 46.11 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 4.51 0.70 -4.85 1.61 -0.08 -1.26 -5.12 116.55 112.05 1jjx n ASP 47 Ca 0.00 0.10 -0.31 0.00 -1.51 0.00 0.00 54.79 53.06 1jjx n ASP 47 Cb 0.00 -0.23 -0.00 0.00 2.34 0.00 0.00 41.12 43.23 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 -2.07 3.63 -0.18 -0.67 -2.85 -1.23 -4.98 119.74 111.39 1jjx s LYS 48 Ca -0.03 0.86 -0.20 0.00 -1.00 0.00 0.00 55.97 55.60 1jjx s LYS 48 Cb 0.01 -2.09 -0.03 0.00 -2.06 0.00 0.00 37.83 33.66 1jjx s LYS 48 CO 0.05 -0.54 0.59 0.08 0.10 0.00 0.00 175.35 175.64 1jjx s VAL 49 N -2.95 5.06 -0.34 1.79 1.01 0.30 -1.24 120.40 124.03 1jjx s VAL 49 Ca 0.57 1.13 -0.02 0.00 0.00 0.00 0.00 61.98 63.66 1jjx s VAL 49 Cb -0.11 -3.92 0.07 0.00 0.00 0.00 0.00 36.38 32.43 1jjx s VAL 49 CO 0.46 0.16 0.08 -0.69 0.00 0.00 0.00 175.10 175.10 1jjx s VAL 50 N 1.65 3.06 -0.27 2.92 1.01 0.77 -1.40 120.40 128.14 1jjx s VAL 50 Ca 0.28 -1.69 -0.14 0.00 0.00 0.00 0.00 61.98 60.44 1jjx s VAL 50 Cb -0.16 -2.92 -0.04 0.00 0.00 0.00 0.00 36.38 33.26 1jjx s VAL 50 CO 0.11 -0.35 0.31 -0.63 0.00 0.00 0.00 175.10 174.54 1jjx s ILE 51 N 1.19 5.22 -0.46 2.22 1.01 -0.61 -1.64 121.20 128.13 1jjx s ILE 51 Ca 0.01 0.45 -0.10 0.00 0.00 0.00 0.00 60.65 61.01 1jjx s ILE 51 Cb -0.21 -3.64 0.11 0.00 0.01 0.00 0.00 42.46 38.73 1jjx s ILE 51 CO -0.03 0.20 0.33 -0.13 0.00 0.00 0.00 174.94 175.31 1jjx s ARG 52 N 1.88 2.55 -0.74 2.79 0.52 0.24 -1.44 118.95 124.75 1jjx s ARG 52 Ca 0.13 -1.66 -0.24 0.00 -0.52 0.00 0.00 55.73 53.44 1jjx s ARG 52 Cb -0.16 -3.90 0.06 0.00 0.52 0.00 0.00 34.95 31.47 1jjx s ARG 52 CO 0.10 -1.12 1.14 0.99 0.02 0.00 0.00 175.30 176.43 1jjx s THR 53 N 1.40 4.08 -0.78 0.02 2.01 -0.48 -0.86 115.64 121.03 1jjx s THR 53 Ca 0.05 -0.17 -0.17 0.00 0.31 0.00 0.00 61.69 61.70 1jjx s THR 53 Cb -0.25 -4.81 0.15 0.00 0.01 0.00 0.00 72.50 67.59 1jjx s THR 53 CO 0.00 -1.66 0.88 -0.76 -0.69 0.00 0.00 174.62 172.40 1jjx s LEU 54 N 4.71 5.65 0.00 4.42 1.43 -0.56 -1.33 118.68 132.99 1jjx s LEU 54 Ca 0.30 -2.01 0.00 0.00 -1.03 0.00 0.00 54.13 51.39 1jjx s LEU 54 Cb -0.11 -2.31 0.00 0.00 0.03 0.00 0.00 46.19 43.80 1jjx s LEU 54 CO 0.09 -0.95 0.59 -0.24 0.23 0.00 0.00 176.35 176.07 1jjx n SER 55 N 5.75 0.79 0.00 2.29 2.88 -1.15 -1.18 113.62 123.00 1jjx n SER 55 Ca 0.09 -1.96 0.00 0.00 -1.33 0.00 0.00 58.87 55.68 1jjx n SER 55 Cb 0.46 -0.39 0.00 0.00 -0.75 0.00 0.00 64.21 63.53 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 -0.09 0.00 -0.08 2.46 -2.24 -1.26 -4.36 114.28 108.71 1jjx n THR 56 Ca 0.00 0.00 -0.11 0.00 -2.27 0.00 0.00 64.05 61.67 1jjx n THR 56 Cb 0.20 0.00 -0.04 0.00 -2.10 0.00 0.00 70.33 68.38 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 0.46 -2.73 4.78 0.04 -1.92 -3.46 116.94 114.11 1jjx h PHE 57 Ca 0.00 -0.08 -0.18 0.00 2.80 0.00 0.00 57.97 60.52 1jjx h PHE 57 Cb 0.00 -0.12 -0.31 0.00 2.20 0.00 0.00 35.95 37.72 1jjx h PHE 57 CO 0.00 0.58 -0.48 0.21 -0.60 0.00 0.00 178.31 178.02 1jjx s LYS 58 N -5.02 0.21 -0.35 1.51 2.36 -1.26 -5.15 119.74 112.04 1jjx s LYS 58 Ca -0.14 0.84 -0.10 0.00 -2.55 0.00 0.00 55.97 54.02 1jjx s LYS 58 Cb 0.07 0.07 0.01 0.00 -1.05 0.00 0.00 37.83 36.94 1jjx s LYS 58 CO 0.74 -0.28 0.18 -0.80 1.55 0.00 0.00 175.35 176.74 1jjx s ASN 59 N 2.49 5.64 -0.36 1.43 0.01 -1.26 -2.92 114.94 119.97 1jjx s ASN 59 Ca 0.00 -0.80 -0.10 0.00 -0.71 0.00 0.00 52.86 51.26 1jjx s ASN 59 Cb -0.12 -2.01 0.03 0.00 0.41 0.00 0.00 41.25 39.56 1jjx s ASN 59 CO -0.10 -0.30 0.17 0.42 -1.51 0.00 0.00 177.10 175.78 1jjx s THR 60 N 1.58 4.36 -0.36 1.60 -4.23 -0.44 -4.98 115.64 113.16 1jjx s THR 60 Ca 0.03 -0.89 -0.07 0.00 -1.18 0.00 0.00 61.69 59.58 1jjx s THR 60 Cb -0.18 -3.42 0.06 0.00 1.34 0.00 0.00 72.50 70.29 1jjx s THR 60 CO 0.06 -0.19 0.15 -1.83 -0.54 0.00 0.00 174.62 172.27 1jjx s GLU 61 N 1.52 2.55 -0.22 3.99 1.03 -1.26 -1.38 118.70 124.93 1jjx s GLU 61 Ca 0.01 -1.32 -0.05 0.00 0.03 0.00 0.00 54.97 53.64 1jjx s GLU 61 Cb -0.19 -3.55 -0.02 0.00 -0.80 0.00 0.00 34.13 29.58 1jjx s GLU 61 CO 0.06 -0.78 -0.00 0.96 -1.33 0.00 0.00 175.26 174.16 1jjx s ILE 62 N 1.38 3.76 -0.31 1.83 -4.36 -0.52 -4.99 121.20 117.99 1jjx s ILE 62 Ca 0.00 -0.36 -0.05 0.00 -0.26 0.00 0.00 60.65 59.98 1jjx s ILE 62 Cb -0.21 -2.72 0.03 0.00 1.25 0.00 0.00 42.46 40.81 1jjx s ILE 62 CO 0.02 0.40 0.07 -0.94 0.24 0.00 0.00 174.94 174.72 1jjx s SER 63 N 1.40 5.11 0.01 4.36 1.04 -1.26 -1.58 113.70 122.78 1jjx s SER 63 Ca 0.05 -1.05 -0.13 0.00 0.48 0.00 0.00 55.95 55.30 1jjx s SER 63 Cb -0.15 -1.82 0.02 0.00 0.10 0.00 0.00 66.02 64.17 1jjx s SER 63 CO -0.00 -0.27 0.26 0.72 0.98 0.00 0.00 173.24 174.93 1jjx s PHE 64 N 1.39 -0.10 0.29 5.02 -0.71 -0.49 -4.98 117.98 118.40 1jjx s PHE 64 Ca -0.01 0.07 -0.15 0.00 -1.04 0.00 0.00 56.93 55.80 1jjx s PHE 64 Cb -0.19 0.05 -0.09 0.00 -1.21 0.00 0.00 43.02 41.59 1jjx s PHE 64 CO 0.01 -0.40 0.71 -0.65 -1.34 0.00 0.00 175.22 173.56 1jjx s GLN 65 N -1.70 4.04 -0.01 1.99 -0.21 -1.26 -0.54 119.66 121.97 1jjx s GLN 65 Ca -0.11 0.67 -0.30 0.00 0.02 0.00 0.00 55.36 55.64 1jjx s GLN 65 Cb -0.04 -2.55 -0.05 0.00 1.00 0.00 0.00 33.01 31.36 1jjx s GLN 65 CO 0.02 0.23 1.39 -0.51 -2.12 0.00 0.00 175.29 174.30 1jjx s LEU 66 N -2.73 4.31 0.00 2.90 1.43 -1.26 -1.89 118.68 121.44 1jjx s LEU 66 Ca 0.51 2.08 0.00 0.00 -1.03 0.00 0.00 54.13 55.69 1jjx s LEU 66 Cb -0.12 -3.56 0.00 0.00 0.03 0.00 0.00 46.19 42.54 1jjx s LEU 66 CO 0.18 -0.72 0.00 0.61 0.23 0.00 0.00 176.35 176.65 1jjx n GLY 67 N 3.65 1.19 3.67 -3.19 0.00 -0.31 -5.00 105.19 105.21 1jjx n GLY 67 Ca 0.13 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.75 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 -0.37 4.28 -0.50 1.61 2.12 -0.79 -4.94 118.70 120.11 1jjx s GLU 68 Ca 0.00 0.81 -0.24 0.00 0.36 0.00 0.00 54.97 55.90 1jjx s GLU 68 Cb 0.00 -3.56 0.03 0.00 0.26 0.00 0.00 34.13 30.87 1jjx s GLU 68 CO 0.00 -0.22 0.87 -2.00 -0.54 0.00 0.00 175.26 173.37 1jjx s GLU 69 N 1.82 3.38 0.26 4.30 2.12 -1.26 -4.23 118.70 125.10 1jjx s GLU 69 Ca 0.34 -0.18 0.09 0.00 0.36 0.00 0.00 54.97 55.59 1jjx s GLU 69 Cb -0.16 -4.00 -0.04 0.00 0.26 0.00 0.00 34.13 30.19 1jjx s GLU 69 CO 0.12 -1.31 -0.00 -0.59 -0.54 0.00 0.00 175.26 172.94 1jjx s PHE 70 N 3.63 2.70 0.13 5.30 -0.12 -0.48 -4.76 117.98 124.38 1jjx s PHE 70 Ca 0.30 -0.22 -0.26 0.00 -0.05 0.00 0.00 56.93 56.70 1jjx s PHE 70 Cb -0.12 -1.20 -0.07 0.00 -0.63 0.00 0.00 43.02 41.00 1jjx s PHE 70 CO 0.21 0.62 0.82 -0.51 -0.05 0.00 0.00 175.22 176.30 1jjx s ASP 71 N -3.66 7.38 -0.20 1.98 1.01 -1.26 -0.12 116.67 121.80 1jjx s ASP 71 Ca 0.31 1.64 -0.01 0.00 0.71 0.00 0.00 52.55 55.20 1jjx s ASP 71 Cb -0.06 -2.51 0.05 0.00 1.01 0.00 0.00 42.92 41.41 1jjx s ASP 71 CO 0.20 0.11 -0.02 -0.70 0.21 0.00 0.00 175.17 174.97 1jjx s GLU 72 N -0.68 1.21 -0.77 8.23 2.12 -0.74 -4.91 118.70 123.16 1jjx s GLU 72 Ca 0.39 -0.63 -0.26 0.00 0.36 0.00 0.00 54.97 54.82 1jjx s GLU 72 Cb -0.23 -2.22 0.00 0.00 0.26 0.00 0.00 34.13 31.94 1jjx s GLU 72 CO 0.26 -0.56 1.61 0.99 -0.54 0.00 0.00 175.26 177.03 1jjx s THR 73 N 1.64 3.59 1.02 -1.70 2.01 -1.26 -1.00 115.64 119.92 1jjx s THR 73 Ca -0.02 0.01 -0.15 0.00 0.31 0.00 0.00 61.69 61.84 1jjx s THR 73 Cb -0.17 -4.46 0.20 0.00 0.01 0.00 0.00 72.50 68.07 1jjx s THR 73 CO -0.07 -1.40 1.16 0.42 -0.69 0.00 0.00 174.62 174.04 1jjx s THR 74 N 7.45 1.88 -1.46 -0.82 -4.23 -0.78 -4.84 115.64 112.85 1jjx s THR 74 Ca 0.53 0.00 0.00 0.00 -1.18 0.00 0.00 61.69 61.05 1jjx s THR 74 Cb -0.08 -2.70 0.01 0.00 1.34 0.00 0.00 72.50 71.06 1jjx s THR 74 CO 0.10 0.00 0.78 0.00 -0.54 0.00 0.00 174.62 174.96 1jjx n ALA 75 N -4.10 1.24 1.04 3.99 0.00 -1.26 -0.87 120.51 120.55 1jjx n ALA 75 Ca 0.10 -0.00 0.11 0.00 0.00 0.00 0.00 53.44 53.65 1jjx n ALA 75 Cb 0.59 -1.00 0.10 0.00 0.00 0.00 0.00 19.45 19.14 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 -1.27 1.02 0.00 0.00 9.92 -1.26 -4.71 116.55 120.25 1jjx n ASP 76 Ca 0.00 -0.83 0.00 0.00 -0.53 0.00 0.00 54.79 53.43 1jjx n ASP 76 Cb 0.00 0.53 0.00 0.00 -0.64 0.00 0.00 41.12 41.01 1jjx n ASP 76 CO 0.00 0.00 0.00 0.47 0.13 0.00 0.00 177.20 177.80 1jjx n ASP 77 N -1.11 -2.93 -4.73 -2.24 8.00 -0.05 -4.96 116.55 108.54 1jjx n ASP 77 Ca 0.07 0.00 -0.38 0.00 0.71 0.00 0.00 54.79 55.19 1jjx n ASP 77 Cb 0.36 -0.49 -0.06 0.00 -0.02 0.00 0.00 41.12 40.91 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 -0.45 4.33 -0.45 -1.24 1.70 -1.26 -4.78 118.95 116.79 1jjx s ARG 78 Ca 0.00 0.46 -0.27 0.00 -0.47 0.00 0.00 55.73 55.44 1jjx s ARG 78 Cb 0.00 -3.43 0.03 0.00 -0.57 0.00 0.00 34.95 30.98 1jjx s ARG 78 CO 0.00 0.18 1.03 -0.80 -1.08 0.00 0.00 175.30 174.63 1jjx s ASN 79 N 0.54 6.61 -0.27 -2.89 0.01 -1.26 -1.87 114.94 115.81 1jjx s ASN 79 Ca 0.26 0.39 -0.09 0.00 -0.71 0.00 0.00 52.86 52.71 1jjx s ASN 79 Cb -0.15 -2.50 -0.03 0.00 0.41 0.00 0.00 41.25 38.97 1jjx s ASN 79 CO 0.11 -1.11 0.13 0.00 -1.51 0.00 0.00 177.10 174.71 1jjx s LYS 81 N 1.66 3.01 -0.20 0.00 -0.14 -0.19 -1.79 119.74 122.09 1jjx s LYS 81 Ca 0.06 0.95 0.01 0.00 -1.36 0.00 0.00 55.97 55.64 1jjx s LYS 81 Cb -0.16 -4.27 0.03 0.00 -1.68 0.00 0.00 37.83 31.75 1jjx s LYS 81 CO 0.07 -2.26 -0.18 -1.12 -0.76 0.00 0.00 175.35 171.10 1jjx s SER 82 N 6.81 3.42 -0.25 2.83 0.01 0.83 -1.06 113.70 126.29 1jjx s SER 82 Ca 0.71 -0.82 -0.06 0.00 1.31 0.00 0.00 55.95 57.09 1jjx s SER 82 Cb -0.16 -1.48 -0.01 0.00 0.21 0.00 0.00 66.02 64.57 1jjx s SER 82 CO 0.27 -0.05 0.03 0.54 0.41 0.00 0.00 173.24 174.44 1jjx s VAL 83 N 1.25 3.85 -0.41 3.43 0.11 -0.90 -1.38 120.40 126.35 1jjx s VAL 83 Ca 0.02 -0.45 -0.17 0.00 -2.93 0.00 0.00 61.98 58.45 1jjx s VAL 83 Cb -0.15 -2.84 0.02 0.00 -1.53 0.00 0.00 36.38 31.88 1jjx s VAL 83 CO -0.11 0.29 0.43 -0.69 -3.33 0.00 0.00 175.10 171.69 1jjx s VAL 84 N 1.53 5.10 -0.14 2.04 1.01 -1.26 -1.30 120.40 127.38 1jjx s VAL 84 Ca 0.05 -0.32 -0.02 0.00 0.00 0.00 0.00 61.98 61.69 1jjx s VAL 84 Cb -0.15 -4.02 -0.02 0.00 0.00 0.00 0.00 36.38 32.18 1jjx s VAL 84 CO 0.01 -0.39 -0.06 -0.94 0.00 0.00 0.00 175.10 173.71 1jjx s SER 85 N 1.80 4.59 -0.23 3.32 1.04 -0.55 -1.16 113.70 122.51 1jjx s SER 85 Ca 0.12 -0.16 -0.26 0.00 0.48 0.00 0.00 55.95 56.12 1jjx s SER 85 Cb -0.17 -1.67 -0.00 0.00 0.10 0.00 0.00 66.02 64.28 1jjx s SER 85 CO 0.13 0.19 0.90 -0.22 0.98 0.00 0.00 173.24 175.23 1jjx s LEU 86 N 0.21 4.10 -0.62 2.42 1.98 -1.26 -0.55 118.68 124.96 1jjx s LEU 86 Ca -0.04 1.17 0.06 0.00 -2.89 0.00 0.00 54.13 52.43 1jjx s LEU 86 Cb -0.14 -3.32 0.23 0.00 0.66 0.00 0.00 46.19 43.62 1jjx s LEU 86 CO 0.03 -0.56 0.66 0.47 -1.89 0.00 0.00 176.35 175.06 1jjx n ASP 87 N 6.03 3.07 -3.29 3.68 8.00 0.36 -4.89 116.55 129.50 1jjx n ASP 87 Ca 0.08 -3.28 -0.16 0.00 0.71 0.00 0.00 54.79 52.14 1jjx n ASP 87 Cb 0.47 -0.68 0.06 0.00 -0.02 0.00 0.00 41.12 40.95 1jjx n ASP 87 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 1jjx n GLY 88 N 1.22 -1.15 1.58 0.44 0.00 -1.26 -3.26 105.19 102.75 1jjx n GLY 88 Ca 0.27 0.56 0.00 0.00 0.00 0.00 0.00 46.02 46.85 1jjx n GLY 88 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 1jjx n ASP 89 N -3.05 0.00 -4.65 1.61 8.00 -1.26 -5.07 116.55 112.13 1jjx n ASP 89 Ca -0.07 0.00 -0.38 0.00 0.71 0.00 0.00 54.79 55.06 1jjx n ASP 89 Cb 0.61 0.00 -0.09 0.00 -0.02 0.00 0.00 41.12 41.62 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 0.00 4.10 -0.63 -1.24 1.02 -1.20 -4.48 119.74 117.30 1jjx s LYS 90 Ca 0.00 -0.05 -0.27 0.00 0.02 0.00 0.00 55.97 55.67 1jjx s LYS 90 Cb 0.00 -3.56 0.03 0.00 -0.52 0.00 0.00 37.83 33.78 1jjx s LYS 90 CO 0.00 -0.04 1.19 -0.51 -0.92 0.00 0.00 175.35 175.07 1jjx s LEU 91 N 1.33 3.46 -0.42 3.17 1.43 0.70 -0.49 118.68 127.86 1jjx s LEU 91 Ca 0.13 -0.18 -0.11 0.00 -1.03 0.00 0.00 54.13 52.94 1jjx s LEU 91 Cb -0.14 -2.89 0.07 0.00 0.03 0.00 0.00 46.19 43.25 1jjx s LEU 91 CO 0.07 -1.58 0.28 -0.69 0.23 0.00 0.00 176.35 174.66 1jjx s VAL 92 N 5.08 4.53 -0.50 -1.59 1.01 0.29 -0.67 120.40 128.54 1jjx s VAL 92 Ca 0.38 -1.21 -0.19 0.00 0.00 0.00 0.00 61.98 60.96 1jjx s VAL 92 Cb -0.09 -3.70 0.06 0.00 0.00 0.00 0.00 36.38 32.65 1jjx s VAL 92 CO 0.21 -0.47 0.63 -2.28 0.00 0.00 0.00 175.10 173.19 1jjx s HIS 93 N 1.50 3.04 -0.49 5.22 5.04 -0.94 -1.48 115.29 127.19 1jjx s HIS 93 Ca 0.03 -0.49 -0.16 0.00 -1.54 0.00 0.00 55.06 52.90 1jjx s HIS 93 Cb -0.22 -3.54 0.08 0.00 0.04 0.00 0.00 32.58 28.94 1jjx s HIS 93 CO 0.04 -1.03 0.44 0.42 -2.34 0.00 0.00 174.74 172.27 1jjx s ILE 94 N 2.68 5.19 -0.14 0.89 1.09 -0.42 -1.17 121.20 129.32 1jjx s ILE 94 Ca 0.16 -1.06 -0.25 0.00 -1.10 0.00 0.00 60.65 58.40 1jjx s ILE 94 Cb -0.19 -4.18 -0.02 0.00 -1.06 0.00 0.00 42.46 37.01 1jjx s ILE 94 CO 0.13 -0.65 0.79 -1.10 -0.10 0.00 0.00 174.94 174.00 1jjx s GLN 95 N 1.75 4.34 -0.15 2.79 -0.21 -0.11 -2.12 119.66 125.96 1jjx s GLN 95 Ca 0.05 0.97 0.00 0.00 0.02 0.00 0.00 55.36 56.40 1jjx s GLN 95 Cb -0.25 -3.54 -0.00 0.00 1.00 0.00 0.00 33.01 30.23 1jjx s GLN 95 CO 0.07 -0.20 -0.15 0.15 -2.12 0.00 0.00 175.29 173.03 1jjx s LYS 96 N 1.71 3.24 -0.16 2.91 1.02 -0.22 -2.34 119.74 125.90 1jjx s LYS 96 Ca 0.38 -0.74 -0.07 0.00 0.02 0.00 0.00 55.97 55.56 1jjx s LYS 96 Cb -0.17 -2.61 0.07 0.00 -0.52 0.00 0.00 37.83 34.60 1jjx s LYS 96 CO 0.15 0.06 0.36 1.67 -0.92 0.00 0.00 175.35 176.67 1jjx s TRP 97 N 0.72 -0.60 -1.45 3.18 -2.14 -0.75 -1.03 118.94 116.87 1jjx s TRP 97 Ca -0.07 1.24 -0.04 0.00 2.66 0.00 0.00 56.10 59.89 1jjx s TRP 97 Cb -0.16 0.19 0.02 0.00 -3.10 0.00 0.00 33.47 30.43 1jjx s TRP 97 CO 0.01 -0.38 0.40 -0.25 -2.66 0.00 0.00 176.95 174.07 1jjx n ASP 98 N 4.87 -5.16 0.00 -2.66 9.92 -1.26 -0.75 116.55 121.51 1jjx n ASP 98 Ca -0.15 -0.20 0.00 0.00 -0.53 0.00 0.00 54.79 53.91 1jjx n ASP 98 Cb 0.52 -4.23 0.00 0.00 -0.64 0.00 0.00 41.12 36.76 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 -1.26 2.98 3.84 0.44 0.00 -1.26 -5.07 105.19 104.86 1jjx n GLY 99 Ca -0.11 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.56 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 -0.19 4.02 -0.06 1.61 1.02 0.07 -5.10 119.74 121.11 1jjx s LYS 100 Ca 0.00 0.56 0.02 0.00 0.02 0.00 0.00 55.97 56.57 1jjx s LYS 100 Cb 0.00 -2.88 0.02 0.00 -0.52 0.00 0.00 37.83 34.45 1jjx s LYS 100 CO 0.00 0.43 -0.10 -2.00 -0.92 0.00 0.00 175.35 172.76 1jjx s GLU 101 N -2.07 1.46 -0.09 1.68 -6.30 -1.26 -1.81 118.70 110.31 1jjx s GLU 101 Ca 0.40 -0.32 0.03 0.00 -2.50 0.00 0.00 54.97 52.58 1jjx s GLU 101 Cb -0.15 -1.27 0.01 0.00 0.00 0.00 0.00 34.13 32.72 1jjx s GLU 101 CO 0.20 -0.02 -0.18 -0.08 0.02 0.00 0.00 175.26 175.19 1jjx s THR 102 N 0.79 1.65 -0.16 -1.70 -1.32 -0.99 -4.12 115.64 109.79 1jjx s THR 102 Ca -0.13 -0.77 -0.02 0.00 -1.21 0.00 0.00 61.69 59.57 1jjx s THR 102 Cb -0.15 -1.46 -0.01 0.00 -1.51 0.00 0.00 72.50 69.37 1jjx s THR 102 CO 0.02 0.47 -0.10 0.54 -2.21 0.00 0.00 174.62 173.34 1jjx s ASN 103 N 0.58 4.18 -0.45 8.08 6.03 -1.06 -0.94 114.94 131.36 1jjx s ASN 103 Ca -0.15 -0.32 -0.09 0.00 -1.03 0.00 0.00 52.86 51.26 1jjx s ASN 103 Cb -0.17 -1.67 0.10 0.00 -3.03 0.00 0.00 41.25 36.49 1jjx s ASN 103 CO 0.05 0.11 0.31 -0.36 -2.03 0.00 0.00 177.10 175.18 1jjx s PHE 104 N 0.68 3.38 -0.60 1.54 0.08 -0.32 -2.65 117.98 120.09 1jjx s PHE 104 Ca -0.05 -1.68 -0.23 0.00 0.12 0.00 0.00 56.93 55.10 1jjx s PHE 104 Cb -0.15 -3.25 0.06 0.00 -0.57 0.00 0.00 43.02 39.11 1jjx s PHE 104 CO 0.02 -0.92 0.91 0.08 -0.10 0.00 0.00 175.22 175.21 1jjx s VAL 105 N 1.40 4.41 -0.34 -0.44 1.01 0.00 -2.21 120.40 124.24 1jjx s VAL 105 Ca 0.04 -0.14 -0.07 0.00 0.00 0.00 0.00 61.98 61.81 1jjx s VAL 105 Cb -0.25 -4.58 0.03 0.00 0.00 0.00 0.00 36.38 31.58 1jjx s VAL 105 CO 0.01 -1.25 0.12 -0.13 0.00 0.00 0.00 175.10 173.85 1jjx s ARG 106 N 3.84 2.71 -0.02 2.72 0.52 0.15 -0.73 118.95 128.14 1jjx s ARG 106 Ca 0.24 -1.13 0.04 0.00 -0.52 0.00 0.00 55.73 54.36 1jjx s ARG 106 Cb -0.16 -3.51 -0.00 0.00 0.52 0.00 0.00 34.95 31.80 1jjx s ARG 106 CO 0.14 -0.65 -0.13 -1.83 0.02 0.00 0.00 175.30 172.85 1jjx s GLU 107 N 1.44 1.19 -0.72 3.54 -1.05 -0.93 -0.22 118.70 121.96 1jjx s GLU 107 Ca -0.01 -0.45 -0.27 0.00 -0.15 0.00 0.00 54.97 54.10 1jjx s GLU 107 Cb -0.19 -1.11 0.02 0.00 -0.44 0.00 0.00 34.13 32.41 1jjx s GLU 107 CO 0.04 0.22 1.46 0.42 0.95 0.00 0.00 175.26 178.35 1jjx s ILE 108 N -0.08 3.62 -0.32 1.83 -1.09 -1.26 -0.79 121.20 123.11 1jjx s ILE 108 Ca 0.01 0.29 -0.06 0.00 -2.23 0.00 0.00 60.65 58.65 1jjx s ILE 108 Cb -0.08 -4.64 0.03 0.00 -1.58 0.00 0.00 42.46 36.20 1jjx s ILE 108 CO 0.00 -1.59 0.08 -0.75 -1.23 0.00 0.00 174.94 171.46 1jjx s LYS 109 N 6.09 2.70 -1.35 2.79 2.20 -0.08 -4.69 119.74 127.40 1jjx s LYS 109 Ca 0.45 -1.12 -0.07 0.00 -0.36 0.00 0.00 55.97 54.87 1jjx s LYS 109 Cb -0.09 -3.40 0.00 0.00 -1.51 0.00 0.00 37.83 32.83 1jjx s LYS 109 CO 0.15 -0.61 0.47 -3.47 -0.36 0.00 0.00 175.35 171.53 1jjx n ASP 110 N 4.80 -1.49 0.00 1.43 -0.08 -1.26 -2.05 116.55 117.90 1jjx n ASP 110 Ca -0.13 -1.06 0.00 0.00 -1.51 0.00 0.00 54.79 52.09 1jjx n ASP 110 Cb 0.45 -2.86 0.00 0.00 2.34 0.00 0.00 41.12 41.06 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 -1.99 2.83 3.80 0.27 0.00 -1.26 -5.04 105.19 103.79 1jjx n GLY 111 Ca -0.25 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.39 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 -0.03 4.03 -0.66 1.61 1.02 -0.87 -4.77 119.74 120.07 1jjx s LYS 112 Ca 0.00 0.32 -0.27 0.00 0.02 0.00 0.00 55.97 56.04 1jjx s LYS 112 Cb 0.00 -3.30 0.03 0.00 -0.52 0.00 0.00 37.83 34.05 1jjx s LYS 112 CO 0.00 0.51 1.20 1.41 -0.92 0.00 0.00 175.35 177.55 1jjx s MET 113 N -0.46 3.32 -0.61 1.68 -2.45 -0.15 -0.90 119.30 119.73 1jjx s MET 113 Ca 0.22 -0.10 -0.22 0.00 -1.25 0.00 0.00 55.69 54.34 1jjx s MET 113 Cb -0.15 -4.11 0.07 0.00 1.25 0.00 0.00 34.83 31.88 1jjx s MET 113 CO 0.10 -1.90 0.88 0.08 1.05 0.00 0.00 175.02 175.23 1jjx s VAL 114 N 5.20 4.48 -0.64 10.11 1.01 0.03 -1.09 120.40 139.49 1jjx s VAL 114 Ca 0.37 -0.35 -0.23 0.00 0.00 0.00 0.00 61.98 61.76 1jjx s VAL 114 Cb -0.09 -4.58 0.06 0.00 0.00 0.00 0.00 36.38 31.77 1jjx s VAL 114 CO 0.19 -1.26 0.98 -0.32 0.00 0.00 0.00 175.10 174.68 1jjx s MET 115 N 3.66 3.15 -0.60 2.72 0.00 -0.35 -2.18 119.30 125.70 1jjx s MET 115 Ca 0.21 -0.70 -0.21 0.00 0.00 0.00 0.00 55.69 54.99 1jjx s MET 115 Cb -0.17 -4.19 0.08 0.00 0.00 0.00 0.00 34.83 30.54 1jjx s MET 115 CO 0.11 -1.78 0.80 0.99 0.00 0.00 0.00 175.02 175.15 1jjx s THR 116 N 4.14 4.61 -0.29 10.11 2.01 0.09 -0.84 115.64 135.47 1jjx s THR 116 Ca 0.24 -0.58 -0.21 0.00 0.31 0.00 0.00 61.69 61.45 1jjx s THR 116 Cb -0.16 -4.53 -0.01 0.00 0.01 0.00 0.00 72.50 67.81 1jjx s THR 116 CO 0.12 -1.19 0.69 -0.76 -0.69 0.00 0.00 174.62 172.78 1jjx s LEU 117 N 3.28 4.11 -0.02 4.42 1.02 0.58 -0.82 118.68 131.25 1jjx s LEU 117 Ca 0.17 0.57 0.01 0.00 0.02 0.00 0.00 54.13 54.90 1jjx s LEU 117 Cb -0.20 -2.92 0.02 0.00 0.02 0.00 0.00 46.19 43.11 1jjx s LEU 117 CO 0.10 -0.50 -0.01 0.28 0.02 0.00 0.00 176.35 176.23 1jjx s THR 118 N 2.71 0.18 -0.84 5.49 -1.32 -1.09 -0.67 115.64 120.10 1jjx s THR 118 Ca 0.28 0.02 -0.14 0.00 -1.21 0.00 0.00 61.69 60.63 1jjx s THR 118 Cb -0.15 -0.23 0.21 0.00 -1.51 0.00 0.00 72.50 70.83 1jjx s THR 118 CO 0.11 0.11 0.81 0.12 -2.21 0.00 0.00 174.62 173.56 1jjx s PHE 119 N 0.61 3.71 0.00 9.09 5.36 -0.96 -2.56 117.98 133.23 1jjx s PHE 119 Ca -0.06 -1.95 0.00 0.00 -0.96 0.00 0.00 56.93 53.96 1jjx s PHE 119 Cb -0.09 -3.86 0.00 0.00 -0.34 0.00 0.00 43.02 38.73 1jjx s PHE 119 CO -0.01 -1.04 0.00 0.41 -1.46 0.00 0.00 175.22 173.12 1jjx n GLY 120 N 4.09 1.47 0.00 13.12 0.00 -1.26 -2.96 105.19 119.65 1jjx n GLY 120 Ca 0.15 0.29 0.00 0.00 0.00 0.00 0.00 46.02 46.46 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 4.32 0.84 -4.67 1.61 4.64 -1.26 -5.05 116.55 116.97 1jjx n ASP 121 Ca 0.00 -1.22 -0.38 0.00 -1.38 0.00 0.00 54.79 51.80 1jjx n ASP 121 Cb 0.00 0.00 -0.07 0.00 -1.04 0.00 0.00 41.12 40.01 1jjx n ASP 121 CO 0.00 0.00 0.00 -0.69 -0.82 0.00 0.00 177.20 175.69 1jjx s VAL 122 N -0.22 5.17 -0.09 5.18 1.01 -1.15 -5.07 120.40 125.21 1jjx s VAL 122 Ca 0.00 0.80 0.04 0.00 0.00 0.00 0.00 61.98 62.82 1jjx s VAL 122 Cb 0.00 -3.77 -0.00 0.00 0.00 0.00 0.00 36.38 32.61 1jjx s VAL 122 CO 0.00 0.23 -0.23 -0.69 0.00 0.00 0.00 175.10 174.41 1jjx s VAL 123 N 1.39 2.00 0.08 2.92 1.01 -1.26 -2.26 120.40 124.27 1jjx s VAL 123 Ca 0.21 -0.99 0.07 0.00 0.00 0.00 0.00 61.98 61.27 1jjx s VAL 123 Cb -0.15 -1.72 -0.04 0.00 0.00 0.00 0.00 36.38 34.47 1jjx s VAL 123 CO 0.09 0.55 -0.11 0.00 0.00 0.00 0.00 175.10 175.62 1jjx s ALA 124 N 0.31 2.90 -0.26 5.51 0.00 0.16 -4.68 121.76 125.70 1jjx s ALA 124 Ca -0.17 -1.22 0.01 0.00 0.00 0.00 0.00 51.96 50.58 1jjx s ALA 124 Cb -0.17 -0.89 0.07 0.00 0.00 0.00 0.00 23.12 22.13 1jjx s ALA 124 CO 0.08 0.63 -0.02 0.08 0.00 0.00 0.00 175.76 176.53 1jjx s VAL 125 N -1.15 1.55 -0.27 0.00 1.01 0.11 -0.31 120.40 121.35 1jjx s VAL 125 Ca 0.20 -1.39 -0.15 0.00 0.00 0.00 0.00 61.98 60.64 1jjx s VAL 125 Cb -0.11 -1.90 -0.04 0.00 0.00 0.00 0.00 36.38 34.33 1jjx s VAL 125 CO 0.12 -0.23 0.37 -0.13 0.00 0.00 0.00 175.10 175.23 1jjx s ARG 126 N 1.35 4.02 -0.62 2.72 0.52 -0.02 -0.83 118.95 126.10 1jjx s ARG 126 Ca -0.02 0.05 -0.17 0.00 -0.52 0.00 0.00 55.73 55.07 1jjx s ARG 126 Cb -0.19 -3.65 0.14 0.00 0.52 0.00 0.00 34.95 31.77 1jjx s ARG 126 CO -0.09 -0.27 0.64 -1.01 0.02 0.00 0.00 175.30 174.60 1jjx s HIS 127 N 2.03 3.24 -0.08 -0.53 3.76 -0.23 -1.21 115.29 122.29 1jjx s HIS 127 Ca 0.15 -1.30 -0.14 0.00 -0.15 0.00 0.00 55.06 53.62 1jjx s HIS 127 Cb -0.16 -3.90 -0.05 0.00 1.11 0.00 0.00 32.58 29.58 1jjx s HIS 127 CO 0.10 -1.13 0.36 0.71 -0.85 0.00 0.00 174.74 173.93 1jjx s TYR 128 N 1.78 3.61 0.18 1.40 1.51 -0.25 -0.63 117.35 124.95 1jjx s TYR 128 Ca 0.10 0.82 0.10 0.00 -1.01 0.00 0.00 57.07 57.08 1jjx s TYR 128 Cb -0.24 -2.31 -0.04 0.00 -0.11 0.00 0.00 41.96 39.26 1jjx s TYR 128 CO 0.02 0.46 -0.21 -1.21 -1.11 0.00 0.00 175.55 173.50 1jjx s GLU 129 N -0.37 1.39 0.23 -0.62 2.02 -0.51 -0.97 118.70 119.87 1jjx s GLU 129 Ca 0.21 -1.47 -0.30 0.00 0.02 0.00 0.00 54.97 53.44 1jjx s GLU 129 Cb -0.15 -1.57 -0.09 0.00 0.10 0.00 0.00 34.13 32.42 1jjx s GLU 129 CO 0.09 0.33 1.20 0.15 0.02 0.00 0.00 175.26 177.05 1jjx s LYS 130 N -2.75 4.50 0.00 1.61 1.02 -1.26 -1.03 119.74 121.83 1jjx s LYS 130 Ca 0.18 1.92 0.13 0.00 0.02 0.00 0.00 55.97 58.22 1jjx s LYS 130 Cb -0.07 -3.20 0.10 0.00 -0.52 0.00 0.00 37.83 34.14 1jjx s LYS 130 CO 0.08 -0.04 0.90 0.00 -0.92 0.00 0.00 175.35 175.37