#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2jrh s SER 2 N 0.00 0.50 -0.36 1.69 0.01 -1.26 -4.99 113.70 109.29 2jrh s SER 2 Ca 0.00 -0.46 -0.03 0.00 1.31 0.00 0.00 55.95 56.77 2jrh s SER 2 Cb 0.00 1.05 0.19 0.00 0.21 0.00 0.00 66.02 67.46 2jrh s SER 2 CO 0.00 -0.35 0.90 1.51 0.41 0.00 0.00 173.24 175.71 2jrh s ASP 3 N 2.48 -0.76 -0.32 2.44 1.47 -1.26 -4.26 116.67 116.46 2jrh s ASP 3 Ca 0.10 -0.39 -0.20 0.00 1.18 0.00 0.00 52.55 53.23 2jrh s ASP 3 Cb -0.12 0.97 -0.00 0.00 -0.34 0.00 0.00 42.92 43.43 2jrh s ASP 3 CO -0.29 -0.08 0.64 -0.69 0.68 0.00 0.00 175.17 175.42 2jrh s VAL 4 N 1.91 4.92 -0.23 2.11 1.01 0.13 -4.82 120.40 125.43 2jrh s VAL 4 Ca 0.15 0.76 -0.20 0.00 0.00 0.00 0.00 61.98 62.70 2jrh s VAL 4 Cb 0.01 -4.03 -0.02 0.00 0.00 0.00 0.00 36.38 32.33 2jrh s VAL 4 CO -0.12 -0.21 0.60 -0.13 0.00 0.00 0.00 175.10 175.24 2jrh s ARG 5 N 2.65 4.15 -0.12 2.72 0.52 -1.26 -0.06 118.95 127.55 2jrh s ARG 5 Ca 0.25 0.53 0.01 0.00 -0.52 0.00 0.00 55.73 56.00 2jrh s ARG 5 Cb -0.15 -3.61 -0.01 0.00 0.52 0.00 0.00 34.95 31.70 2jrh s ARG 5 CO 0.13 -0.31 -0.16 0.42 0.02 0.00 0.00 175.30 175.40 2jrh s ILE 6 N 2.15 2.80 -0.19 1.52 1.01 -0.23 -3.61 121.20 124.66 2jrh s ILE 6 Ca 0.26 -0.75 -0.15 0.00 0.00 0.00 0.00 60.65 60.01 2jrh s ILE 6 Cb -0.16 -2.15 -0.04 0.00 0.01 0.00 0.00 42.46 40.12 2jrh s ILE 6 CO 0.09 0.53 0.34 -0.75 0.00 0.00 0.00 174.94 175.16 2jrh s LYS 7 N 0.34 4.20 -0.06 2.79 2.20 -1.00 -2.11 119.74 126.09 2jrh s LYS 7 Ca -0.13 0.12 0.04 0.00 -0.36 0.00 0.00 55.97 55.65 2jrh s LYS 7 Cb -0.16 -3.50 -0.02 0.00 -1.51 0.00 0.00 37.83 32.64 2jrh s LYS 7 CO 0.07 0.06 -0.20 -0.06 -0.36 0.00 0.00 175.35 174.86 2jrh s PHE 8 N 1.00 2.58 -0.11 4.03 0.08 -0.31 -3.57 117.98 121.68 2jrh s PHE 8 Ca 0.17 -0.51 0.03 0.00 0.12 0.00 0.00 56.93 56.74 2jrh s PHE 8 Cb -0.14 -1.64 0.01 0.00 -0.57 0.00 0.00 43.02 40.67 2jrh s PHE 8 CO 0.06 -0.07 -0.20 -1.21 -0.10 0.00 0.00 175.22 173.70 2jrh s GLU 9 N -0.29 2.73 -0.18 0.44 2.02 -1.20 -1.13 118.70 121.09 2jrh s GLU 9 Ca 0.01 -0.76 -0.01 0.00 0.02 0.00 0.00 54.97 54.23 2jrh s GLU 9 Cb -0.13 -2.17 0.05 0.00 0.10 0.00 0.00 34.13 31.99 2jrh s GLU 9 CO 0.03 0.06 -0.01 -1.58 0.02 0.00 0.00 175.26 173.77 2jrh s HIS 10 N 0.65 1.48 -1.44 1.61 2.46 0.33 -1.94 115.29 118.44 2jrh s HIS 10 Ca -0.12 -1.05 -0.06 0.00 0.47 0.00 0.00 55.06 54.30 2jrh s HIS 10 Cb -0.16 -1.21 0.03 0.00 -0.13 0.00 0.00 32.58 31.11 2jrh s HIS 10 CO 0.03 -0.62 0.51 0.09 -2.47 0.00 0.00 174.74 172.27 2jrh n ASN 11 N 4.93 -5.14 0.00 9.88 4.13 -1.26 -1.42 115.26 126.37 2jrh n ASN 11 Ca -0.10 -0.28 0.00 0.00 1.68 0.00 0.00 54.58 55.87 2jrh n ASN 11 Cb 0.47 -4.19 0.00 0.00 -1.54 0.00 0.00 39.78 34.52 2jrh n ASN 11 CO 0.00 0.00 0.00 0.61 0.28 0.00 0.00 177.26 178.15 2jrh n GLY 12 N -1.34 2.97 3.75 7.41 0.00 -1.26 -5.04 105.19 111.69 2jrh n GLY 12 Ca -0.09 -0.45 -0.41 0.00 0.00 0.00 0.00 46.02 45.08 2jrh n GLY 12 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 2jrh s GLU 13 N 0.00 4.26 0.03 1.61 2.12 -0.51 -5.02 118.70 121.19 2jrh s GLU 13 Ca 0.00 2.33 0.05 0.00 0.36 0.00 0.00 54.97 57.72 2jrh s GLU 13 Cb 0.00 -3.08 -0.03 0.00 0.26 0.00 0.00 34.13 31.28 2jrh s GLU 13 CO 0.00 -0.40 -0.11 -0.98 -0.54 0.00 0.00 175.26 173.23 2jrh s ARG 14 N -0.86 2.32 -0.14 4.30 3.03 -1.26 -0.51 118.95 125.82 2jrh s ARG 14 Ca 0.57 -0.86 -0.08 0.00 2.03 0.00 0.00 55.73 57.39 2jrh s ARG 14 Cb -0.42 -2.36 0.05 0.00 -1.03 0.00 0.00 34.95 31.19 2jrh s ARG 14 CO 0.48 0.57 0.35 0.50 -1.13 0.00 0.00 175.30 176.06 2jrh s ARG 15 N -1.53 0.32 -0.22 3.89 3.52 -0.29 -5.02 118.95 119.63 2jrh s ARG 15 Ca 0.17 0.69 -0.09 0.00 -0.13 0.00 0.00 55.73 56.37 2jrh s ARG 15 Cb -0.11 -0.06 -0.04 0.00 -1.56 0.00 0.00 34.95 33.18 2jrh s ARG 15 CO 0.08 -0.16 0.11 0.42 -0.81 0.00 0.00 175.30 174.94 2jrh s ILE 16 N 1.33 4.96 -0.04 4.11 1.09 -1.26 -1.16 121.20 130.22 2jrh s ILE 16 Ca -0.09 0.04 0.03 0.00 -1.10 0.00 0.00 60.65 59.52 2jrh s ILE 16 Cb -0.09 -3.29 0.00 0.00 -1.06 0.00 0.00 42.46 38.03 2jrh s ILE 16 CO -0.11 0.38 -0.11 -0.63 -0.10 0.00 0.00 174.94 174.37 2jrh s ILE 17 N 0.92 0.97 0.00 2.92 1.01 -0.89 -5.01 121.20 121.12 2jrh s ILE 17 Ca 0.06 -0.44 -0.16 0.00 0.00 0.00 0.00 60.65 60.10 2jrh s ILE 17 Cb -0.13 -0.87 -0.06 0.00 0.01 0.00 0.00 42.46 41.41 2jrh s ILE 17 CO 0.03 0.30 0.45 0.00 0.00 0.00 0.00 174.94 175.72 2jrh s ALA 18 N 0.29 3.65 -0.13 9.38 0.00 -1.26 -1.06 121.76 132.62 2jrh s ALA 18 Ca -0.06 -0.16 -0.01 0.00 0.00 0.00 0.00 51.96 51.73 2jrh s ALA 18 Cb -0.11 -2.47 0.03 0.00 0.00 0.00 0.00 23.12 20.58 2jrh s ALA 18 CO 0.01 0.41 -0.04 -0.06 0.00 0.00 0.00 175.76 176.08 2jrh s PHE 19 N -0.88 1.39 0.33 0.00 0.40 0.91 -4.95 117.98 115.18 2jrh s PHE 19 Ca 0.25 -0.78 -0.27 0.00 -0.60 0.00 0.00 56.93 55.53 2jrh s PHE 19 Cb -0.17 -1.17 -0.09 0.00 0.51 0.00 0.00 43.02 42.09 2jrh s PHE 19 CO 0.14 -0.53 1.02 -1.12 0.70 0.00 0.00 175.22 175.43 2jrh s SER 20 N 1.74 7.15 0.22 1.36 0.01 -1.26 0.21 113.70 123.12 2jrh s SER 20 Ca 0.03 2.03 -0.01 0.00 1.31 0.00 0.00 55.95 59.31 2jrh s SER 20 Cb -0.14 -2.60 -0.04 0.00 0.21 0.00 0.00 66.02 63.45 2jrh s SER 20 CO -0.07 -0.21 0.42 -0.13 0.41 0.00 0.00 173.24 173.66 2jrh s ARG 21 N -1.96 3.53 0.34 12.44 0.52 -1.26 -3.94 118.95 128.63 2jrh s ARG 21 Ca 0.50 -0.30 -0.27 0.00 -0.52 0.00 0.00 55.73 55.15 2jrh s ARG 21 Cb -0.24 -2.80 -0.09 0.00 0.52 0.00 0.00 34.95 32.34 2jrh s ARG 21 CO 0.30 0.36 1.12 -2.14 0.02 0.00 0.00 175.30 174.96 2jrh s PRO 22 N -3.43 4.36 0.06 3.54 0.02 -1.26 -4.92 135.00 133.38 2jrh s PRO 22 Ca 0.39 1.77 0.06 0.00 0.02 0.00 0.00 61.00 63.24 2jrh s PRO 22 Cb -0.11 -2.90 -0.03 0.00 0.02 0.00 0.00 34.50 31.49 2jrh s PRO 22 CO 0.29 -0.03 -0.16 0.54 -0.33 0.00 0.00 177.00 177.31 2jrh s VAL 23 N -1.34 1.32 0.02 3.83 0.11 -1.25 -5.15 120.40 117.93 2jrh s VAL 23 Ca 0.51 -1.22 0.06 0.00 -2.93 0.00 0.00 61.98 58.41 2jrh s VAL 23 Cb -0.30 -1.20 -0.03 0.00 -1.53 0.00 0.00 36.38 33.32 2jrh s VAL 23 CO 0.38 -0.04 -0.18 -1.59 -3.33 0.00 0.00 175.10 170.34 2jrh s LYS 24 N -1.46 2.15 0.35 1.54 0.00 -1.26 -5.02 119.74 116.04 2jrh s LYS 24 Ca 0.02 -0.93 0.06 0.00 0.00 0.00 0.00 55.97 55.13 2jrh s LYS 24 Cb -0.09 -2.22 0.73 0.00 0.00 0.00 0.00 37.83 36.25 2jrh s LYS 24 CO 0.02 0.56 1.92 -0.92 0.00 0.00 0.00 175.35 176.93 2jrh h TYR 25 N 4.73 0.83 -0.54 1.78 3.20 -1.92 -1.26 116.97 123.78 2jrh h TYR 25 Ca -0.47 0.02 0.02 0.00 3.14 0.00 0.00 58.73 61.44 2jrh h TYR 25 Cb 1.15 -0.27 -0.03 0.00 1.54 0.00 0.00 36.73 39.12 2jrh h TYR 25 CO 0.52 0.40 0.33 1.49 -1.64 0.00 0.00 178.16 179.26 2jrh h GLU 26 N 0.79 0.64 -0.23 1.82 4.22 -1.96 0.49 114.58 120.34 2jrh h GLU 26 Ca 0.37 -0.04 -0.09 0.00 0.08 0.00 0.00 59.36 59.68 2jrh h GLU 26 Cb 0.38 -0.14 -0.00 0.00 0.50 0.00 0.00 28.75 29.49 2jrh h GLU 26 CO -0.14 0.42 -0.21 0.22 -2.18 0.00 0.00 179.01 177.12 2jrh h ASP 27 N 0.65 0.58 -0.28 1.04 1.82 -1.77 -2.25 116.42 116.21 2jrh h ASP 27 Ca 0.21 -0.47 -0.03 0.00 -0.39 0.00 0.00 57.03 56.36 2jrh h ASP 27 Cb 0.01 -0.16 -0.01 0.00 0.68 0.00 0.00 39.33 39.84 2jrh h ASP 27 CO -0.09 0.93 0.07 0.58 -1.61 0.00 0.00 179.24 179.12 2jrh h VAL 28 N 0.24 1.21 -0.80 2.25 2.07 -1.03 -2.83 116.25 117.36 2jrh h VAL 28 Ca 0.04 -0.70 0.03 0.00 0.82 0.00 0.00 66.70 66.89 2jrh h VAL 28 Cb 0.76 1.15 -0.05 0.00 -1.52 0.00 0.00 31.29 31.63 2jrh h VAL 28 CO 0.05 0.23 0.51 -0.08 0.02 0.00 0.00 177.57 178.31 2jrh h GLU 29 N 0.28 0.97 -0.47 1.57 4.81 -0.05 0.13 114.58 121.82 2jrh h GLU 29 Ca 0.09 -0.06 0.04 0.00 -0.13 0.00 0.00 59.36 59.30 2jrh h GLU 29 Cb 0.28 -0.22 -0.04 0.00 0.63 0.00 0.00 28.75 29.40 2jrh h GLU 29 CO 0.00 0.64 0.23 1.25 -0.73 0.00 0.00 179.01 180.41 2jrh h HIS 30 N 1.00 0.43 -0.04 0.92 2.76 -1.26 0.33 115.15 119.28 2jrh h HIS 30 Ca 0.32 0.02 -0.02 0.00 -2.20 0.00 0.00 60.37 58.49 2jrh h HIS 30 Cb 0.01 -0.12 -0.00 0.00 1.55 0.00 0.00 27.41 28.85 2jrh h HIS 30 CO -0.03 0.21 -0.05 -0.22 -1.30 0.00 0.00 177.93 176.54 2jrh h LYS 31 N 0.46 0.11 -0.78 5.26 3.64 -1.20 -2.47 116.57 121.60 2jrh h LYS 31 Ca 0.21 -0.06 0.03 0.00 -1.27 0.00 0.00 60.65 59.55 2jrh h LYS 31 Cb 0.12 0.00 -0.05 0.00 -0.41 0.00 0.00 32.23 31.89 2jrh h LYS 31 CO -0.15 0.59 0.50 0.28 -2.27 0.00 0.00 179.45 178.40 2jrh h VAL 32 N -0.36 1.13 -0.71 2.00 2.07 -0.56 0.13 116.25 119.95 2jrh h VAL 32 Ca 0.01 -0.34 -0.06 0.00 0.82 0.00 0.00 66.70 67.13 2jrh h VAL 32 Cb 0.57 0.06 -0.03 0.00 -1.52 0.00 0.00 31.29 30.37 2jrh h VAL 32 CO 0.01 0.18 0.20 0.74 0.02 0.00 0.00 177.57 178.72 2jrh h THR 33 N 0.98 1.26 -0.16 2.57 2.02 -0.38 -1.47 112.91 117.73 2jrh h THR 33 Ca 0.31 -0.93 -0.15 0.00 0.77 0.00 0.00 66.41 66.41 2jrh h THR 33 Cb -0.00 0.50 0.00 0.00 -1.74 0.00 0.00 68.15 66.91 2jrh h THR 33 CO -0.11 0.36 -0.49 0.74 0.37 0.00 0.00 175.52 176.39 2jrh h THR 34 N 1.07 1.33 0.13 3.16 2.02 -0.92 0.65 112.91 120.34 2jrh h THR 34 Ca 0.23 -1.75 -0.01 0.00 0.77 0.00 0.00 66.41 65.65 2jrh h THR 34 Cb 0.33 2.00 0.00 0.00 -1.74 0.00 0.00 68.15 68.74 2jrh h THR 34 CO -0.00 0.54 -0.06 0.58 0.37 0.00 0.00 175.52 176.95 2jrh h VAL 35 N 0.27 0.93 0.00 3.16 2.07 -0.67 -3.21 116.25 118.81 2jrh h VAL 35 Ca -0.02 -0.21 -0.03 0.00 0.82 0.00 0.00 66.70 67.26 2jrh h VAL 35 Cb 1.12 1.07 -0.00 0.00 -1.52 0.00 0.00 31.29 31.95 2jrh h VAL 35 CO 0.11 0.05 -0.85 -0.26 0.02 0.00 0.00 177.57 176.63 2jrh h PHE 36 N -0.27 0.00 0.00 1.57 0.04 -1.37 -3.51 116.94 113.41 2jrh h PHE 36 Ca -0.02 0.00 0.00 0.00 2.80 0.00 0.00 57.97 60.75 2jrh h PHE 36 Cb 0.22 0.00 0.00 0.00 2.20 0.00 0.00 35.95 38.37 2jrh h PHE 36 CO -0.04 0.10 0.00 0.41 -0.60 0.00 0.00 178.31 178.18 2jrh n GLY 37 N 1.20 -2.58 3.13 -1.45 0.00 0.23 -5.06 105.19 100.66 2jrh n GLY 37 Ca -0.00 -2.13 -0.09 0.00 0.00 0.00 0.00 46.02 43.79 2jrh n GLY 37 CO 0.00 0.00 0.00 -0.86 0.00 0.00 0.00 173.32 172.46 2jrh s GLN 38 N -0.57 0.63 0.12 1.61 -2.07 -1.25 -4.20 119.66 113.92 2jrh s GLN 38 Ca 0.00 -0.77 -0.25 0.00 -1.82 0.00 0.00 55.36 52.52 2jrh s GLN 38 Cb 0.00 0.25 -0.07 0.00 -1.09 0.00 0.00 33.01 32.10 2jrh s GLN 38 CO 0.00 -0.16 0.78 -1.25 -1.32 0.00 0.00 175.29 173.34 2jrh s PRO 39 N -2.76 4.55 -0.03 9.60 0.04 -1.26 -5.04 135.00 140.10 2jrh s PRO 39 Ca -0.04 1.14 0.01 0.00 0.04 0.00 0.00 61.00 62.15 2jrh s PRO 39 Cb -0.00 -3.31 0.02 0.00 0.04 0.00 0.00 34.50 31.26 2jrh s PRO 39 CO -0.05 0.44 -0.01 -0.51 0.04 0.00 0.00 177.00 176.91 2jrh s LEU 40 N -0.67 1.25 -0.10 -3.56 1.43 -1.26 -2.42 118.68 113.35 2jrh s LEU 40 Ca 0.37 -0.05 -0.03 0.00 -1.03 0.00 0.00 54.13 53.40 2jrh s LEU 40 Cb -0.22 -0.26 -0.03 0.00 0.03 0.00 0.00 46.19 45.71 2jrh s LEU 40 CO 0.25 -0.08 0.04 -1.81 0.23 0.00 0.00 176.35 174.98 2jrh s ASP 41 N 0.93 5.54 -0.46 2.29 1.01 -0.73 -4.95 116.67 120.30 2jrh s ASP 41 Ca -0.10 0.23 -0.20 0.00 0.71 0.00 0.00 52.55 53.18 2jrh s ASP 41 Cb -0.13 -1.63 0.03 0.00 1.01 0.00 0.00 42.92 42.20 2jrh s ASP 41 CO -0.01 0.38 0.66 -0.76 0.21 0.00 0.00 175.17 175.65 2jrh s LEU 42 N -0.91 4.60 -0.26 1.23 1.43 -1.26 -2.82 118.68 120.69 2jrh s LEU 42 Ca 0.14 -0.50 -0.06 0.00 -1.03 0.00 0.00 54.13 52.68 2jrh s LEU 42 Cb -0.12 -2.65 -0.00 0.00 0.03 0.00 0.00 46.19 43.45 2jrh s LEU 42 CO 0.03 -0.84 0.03 -2.28 0.23 0.00 0.00 176.35 173.52 2jrh s HIS 43 N 2.84 3.07 -0.22 0.29 2.46 -0.98 -3.62 115.29 119.12 2jrh s HIS 43 Ca 0.21 -0.87 -0.14 0.00 0.47 0.00 0.00 55.06 54.73 2jrh s HIS 43 Cb -0.15 -2.19 -0.04 0.00 -0.13 0.00 0.00 32.58 30.06 2jrh s HIS 43 CO 0.17 -0.52 0.33 -0.47 -2.47 0.00 0.00 174.74 171.78 2jrh s TYR 44 N 1.51 3.34 -0.15 3.88 6.14 0.62 -1.43 117.35 131.26 2jrh s TYR 44 Ca 0.04 0.48 0.01 0.00 0.64 0.00 0.00 57.07 58.24 2jrh s TYR 44 Cb -0.16 -2.46 0.00 0.00 0.42 0.00 0.00 41.96 39.76 2jrh s TYR 44 CO 0.00 -0.02 -0.18 -1.64 0.64 0.00 0.00 175.55 174.36 2jrh s MET 45 N 1.34 3.16 -0.18 4.97 -1.94 -1.25 0.24 119.30 125.63 2jrh s MET 45 Ca 0.15 -0.79 -0.19 0.00 -1.71 0.00 0.00 55.69 53.16 2jrh s MET 45 Cb -0.15 -2.55 -0.16 0.00 2.01 0.00 0.00 34.83 33.99 2jrh s MET 45 CO 0.07 0.03 0.22 -0.97 -0.01 0.00 0.00 175.02 174.36 2jrh h ASN 46 N 7.24 0.00 0.00 3.03 -1.24 -1.85 -3.47 115.58 119.28 2jrh h ASN 46 Ca -0.31 -0.46 0.00 0.00 0.71 0.00 0.00 56.30 56.24 2jrh h ASN 46 Cb 1.19 0.00 0.00 0.00 0.73 0.00 0.00 38.32 40.24 2jrh h ASN 46 CO 0.56 1.19 0.00 -3.20 -1.29 0.00 0.00 177.43 174.69 2jrh n ASN 47 N -4.52 -1.07 -0.03 1.15 2.85 -1.26 -4.98 115.26 107.39 2jrh n ASN 47 Ca -0.21 0.48 -0.00 0.00 -0.11 0.00 0.00 54.58 54.74 2jrh n ASN 47 Cb 0.52 1.28 -0.09 0.00 1.24 0.00 0.00 39.78 42.73 2jrh n ASN 47 CO 0.00 0.00 0.00 -0.62 -2.11 0.00 0.00 177.26 174.53 2jrh n GLU 48 N -2.82 1.36 -4.24 1.20 1.02 -1.26 -5.01 120.64 110.89 2jrh n GLU 48 Ca 0.00 -0.05 -0.30 0.00 -0.02 0.00 0.00 57.16 56.79 2jrh n GLU 48 Cb 0.00 -1.29 -0.10 0.00 -0.02 0.00 0.00 31.44 30.03 2jrh n GLU 48 CO 0.00 0.00 0.00 -0.51 1.18 0.00 0.00 177.13 177.80 2jrh s LEU 49 N -4.40 3.13 -0.12 -4.62 1.43 -1.26 -5.12 118.68 107.72 2jrh s LEU 49 Ca -0.05 -0.32 -0.00 0.00 -1.03 0.00 0.00 54.13 52.72 2jrh s LEU 49 Cb 0.05 -1.90 -0.02 0.00 0.03 0.00 0.00 46.19 44.35 2jrh s LEU 49 CO 0.48 0.19 -0.12 -0.44 0.23 0.00 0.00 176.35 176.70 2jrh s SER 50 N -2.14 4.15 -0.06 2.29 0.01 -1.26 -2.66 113.70 114.03 2jrh s SER 50 Ca 0.22 -0.28 0.05 0.00 1.31 0.00 0.00 55.95 57.25 2jrh s SER 50 Cb -0.11 -1.56 -0.01 0.00 0.21 0.00 0.00 66.02 64.55 2jrh s SER 50 CO 0.14 0.19 -0.23 -0.63 0.41 0.00 0.00 173.24 173.12 2jrh s ILE 51 N 0.22 1.89 -0.22 1.44 1.01 0.14 -5.00 121.20 120.67 2jrh s ILE 51 Ca -0.07 -0.96 -0.07 0.00 0.00 0.00 0.00 60.65 59.55 2jrh s ILE 51 Cb -0.15 -1.61 -0.03 0.00 0.01 0.00 0.00 42.46 40.68 2jrh s ILE 51 CO 0.05 0.53 0.06 -0.76 0.00 0.00 0.00 174.94 174.81 2jrh s LEU 52 N 0.02 3.58 -0.83 2.97 1.02 -1.26 -0.28 118.68 123.89 2jrh s LEU 52 Ca -0.07 -0.09 -0.18 0.00 0.02 0.00 0.00 54.13 53.81 2jrh s LEU 52 Cb -0.14 -1.93 0.13 0.00 0.02 0.00 0.00 46.19 44.27 2jrh s LEU 52 CO 0.04 0.06 0.99 -0.76 0.02 0.00 0.00 176.35 176.70 2jrh s LEU 53 N 1.04 5.30 -0.32 1.79 1.02 -1.24 -4.83 118.68 121.44 2jrh s LEU 53 Ca 0.04 -1.94 0.08 0.00 0.02 0.00 0.00 54.13 52.32 2jrh s LEU 53 Cb -0.14 -2.36 0.53 0.00 0.02 0.00 0.00 46.19 44.24 2jrh s LEU 53 CO 0.03 -1.03 1.53 0.29 0.02 0.00 0.00 176.35 177.18 2jrh n LYS 54 N 6.23 1.94 -3.61 1.70 5.02 -1.26 -4.86 118.16 123.32 2jrh n LYS 54 Ca 0.14 -3.20 0.00 0.00 -2.02 0.00 0.00 58.31 53.23 2jrh n LYS 54 Cb 0.47 -1.89 -0.01 0.00 -0.02 0.00 0.00 35.03 33.59 2jrh n LYS 54 CO 0.00 0.00 0.00 0.54 -0.52 0.00 0.00 177.40 177.42 2jrh s ASN 55 N -2.40 -0.07 0.24 4.39 4.22 -1.26 -5.03 114.94 115.02 2jrh s ASN 55 Ca 0.47 -0.09 -0.05 0.00 -2.14 0.00 0.00 52.86 51.05 2jrh s ASN 55 Cb 0.42 0.14 0.25 0.00 1.28 0.00 0.00 41.25 43.35 2jrh s ASN 55 CO 0.01 -0.25 1.81 -0.61 -2.04 0.00 0.00 177.10 176.02 2jrh h GLN 56 N 2.00 1.08 -0.64 3.55 5.75 -1.97 -2.77 115.11 122.10 2jrh h GLN 56 Ca -0.25 -0.19 0.06 0.00 -0.15 0.00 0.00 58.65 58.12 2jrh h GLN 56 Cb 1.19 -0.18 -0.06 0.00 1.07 0.00 0.00 27.48 29.51 2jrh h GLN 56 CO 0.27 0.88 0.34 0.22 -2.65 0.00 0.00 178.83 177.89 2jrh h ASP 57 N 1.06 0.48 -0.27 -0.69 3.58 -1.99 0.93 116.42 119.52 2jrh h ASP 57 Ca 0.24 0.04 -0.03 0.00 0.42 0.00 0.00 57.03 57.70 2jrh h ASP 57 Cb 0.21 -0.05 -0.01 0.00 1.72 0.00 0.00 39.33 41.20 2jrh h ASP 57 CO -0.02 0.31 0.06 0.44 -2.88 0.00 0.00 179.24 177.15 2jrh h ASP 58 N 0.62 0.42 -0.81 2.28 3.32 -1.89 -1.85 116.42 118.50 2jrh h ASP 58 Ca 0.29 -0.24 -0.01 0.00 0.02 0.00 0.00 57.03 57.09 2jrh h ASP 58 Cb 0.21 -0.11 -0.04 0.00 0.22 0.00 0.00 39.33 39.61 2jrh h ASP 58 CO -0.20 0.55 0.47 0.25 -1.72 0.00 0.00 179.24 178.59 2jrh h LEU 59 N 0.27 1.00 -0.65 1.55 5.85 -1.19 -1.03 115.31 121.10 2jrh h LEU 59 Ca 0.08 -0.08 -0.01 0.00 0.84 0.00 0.00 57.88 58.71 2jrh h LEU 59 Cb 0.30 -0.25 -0.03 0.00 0.37 0.00 0.00 40.66 41.05 2jrh h LEU 59 CO 0.00 0.79 0.38 -0.78 -0.34 0.00 0.00 178.44 178.49 2jrh h ASP 60 N 1.12 0.79 -0.55 1.25 1.82 -0.67 -1.91 116.42 118.27 2jrh h ASP 60 Ca 0.29 -0.07 -0.08 0.00 -0.39 0.00 0.00 57.03 56.78 2jrh h ASP 60 Cb -0.00 -0.20 -0.02 0.00 0.68 0.00 0.00 39.33 39.78 2jrh h ASP 60 CO -0.05 0.63 0.05 0.11 -1.61 0.00 0.00 179.24 178.37 2jrh h LYS 61 N 0.88 0.97 -0.73 0.28 1.57 -0.91 -2.32 116.57 116.32 2jrh h LYS 61 Ca 0.23 -0.27 -0.03 0.00 -1.87 0.00 0.00 60.65 58.71 2jrh h LYS 61 Cb 0.00 -0.11 -0.03 0.00 0.08 0.00 0.00 32.23 32.17 2jrh h LYS 61 CO -0.04 0.93 0.34 0.00 -0.57 0.00 0.00 179.45 180.11 2jrh h ALA 62 N 1.14 0.95 -0.43 3.86 0.00 -0.79 -2.51 119.26 121.48 2jrh h ALA 62 Ca 0.18 -0.16 -0.05 0.00 0.00 0.00 0.00 54.91 54.88 2jrh h ALA 62 Cb 0.46 -0.29 -0.02 0.00 0.00 0.00 0.00 17.79 17.94 2jrh h ALA 62 CO 0.02 0.52 0.09 0.82 0.00 0.00 0.00 179.25 180.70 2jrh h ILE 63 N 1.03 1.24 -0.63 0.00 2.04 -1.16 -1.70 117.51 118.33 2jrh h ILE 63 Ca 0.25 -0.85 0.09 0.00 1.00 0.00 0.00 64.86 65.35 2jrh h ILE 63 Cb 0.14 0.96 -0.07 0.00 -0.74 0.00 0.00 36.82 37.11 2jrh h ILE 63 CO -0.03 0.30 0.28 0.44 0.00 0.00 0.00 178.15 179.14 2jrh h ASP 64 N 0.57 0.34 -0.23 1.72 5.19 -1.16 0.65 116.42 123.49 2jrh h ASP 64 Ca 0.13 0.06 -0.06 0.00 -0.62 0.00 0.00 57.03 56.54 2jrh h ASP 64 Cb 0.35 0.01 -0.01 0.00 0.18 0.00 0.00 39.33 39.87 2jrh h ASP 64 CO 0.01 0.20 -0.11 0.40 -3.12 0.00 0.00 179.24 176.62 2jrh h ILE 65 N 0.50 1.30 -0.12 0.35 2.04 -1.32 -1.55 117.51 118.71 2jrh h ILE 65 Ca 0.31 -1.18 -0.02 0.00 1.00 0.00 0.00 64.86 64.97 2jrh h ILE 65 Cb 0.34 1.59 -0.00 0.00 -0.74 0.00 0.00 36.82 38.00 2jrh h ILE 65 CO -0.27 0.36 0.01 0.25 0.00 0.00 0.00 178.15 178.50 2jrh h LEU 66 N 0.19 0.21 -0.82 1.44 7.12 -0.83 0.70 115.31 123.32 2jrh h LEU 66 Ca 0.05 -0.30 0.01 0.00 0.13 0.00 0.00 57.88 57.77 2jrh h LEU 66 Cb 0.61 -0.06 -0.04 0.00 -0.53 0.00 0.00 40.66 40.64 2jrh h LEU 66 CO 0.03 0.45 0.53 -0.78 -0.13 0.00 0.00 178.44 178.55 2jrh h ASP 67 N -0.04 0.95 0.57 1.25 3.58 0.24 -2.57 116.42 120.40 2jrh h ASP 67 Ca 0.04 -0.03 -0.16 0.00 0.42 0.00 0.00 57.03 57.29 2jrh h ASP 67 Cb 0.34 -0.24 -0.02 0.00 1.72 0.00 0.00 39.33 41.14 2jrh h ASP 67 CO 0.01 0.70 -0.73 -0.09 -2.88 0.00 0.00 179.24 176.24 2jrh h ARG 68 N 1.12 0.13 -6.50 0.28 1.12 -1.22 -3.42 114.38 105.89 2jrh h ARG 68 Ca 0.30 -0.11 -0.57 0.00 -1.11 0.00 0.00 59.98 58.49 2jrh h ARG 68 Cb -0.11 0.03 -0.07 0.00 -0.01 0.00 0.00 29.97 29.80 2jrh h ARG 68 CO -0.06 0.80 0.84 -1.54 -3.11 0.00 0.00 179.97 176.90 2jrh s SER 69 N -6.87 6.70 0.29 -3.80 1.04 0.23 -4.90 113.70 106.38 2jrh s SER 69 Ca -0.02 0.59 0.10 0.00 0.48 0.00 0.00 55.95 57.10 2jrh s SER 69 Cb 0.11 -2.53 0.41 0.00 0.10 0.00 0.00 66.02 64.11 2jrh s SER 69 CO 0.80 -1.10 1.64 0.28 0.98 0.00 0.00 173.24 175.84 2jrh h SER 70 N 8.86 0.03 -0.46 7.02 0.02 -1.82 -3.09 113.55 124.10 2jrh h SER 70 Ca -0.22 -0.02 0.03 0.00 -0.84 0.00 0.00 61.79 60.73 2jrh h SER 70 Cb 1.06 -0.01 -0.02 0.00 0.14 0.00 0.00 62.40 63.57 2jrh h SER 70 CO 1.08 0.60 0.31 0.77 -1.14 0.00 0.00 176.83 178.44 2jrh h SER 71 N 0.02 0.46 -3.76 3.07 4.64 -1.92 -3.41 113.55 112.66 2jrh h SER 71 Ca -0.01 -0.01 -0.68 0.00 -0.47 0.00 0.00 61.79 60.62 2jrh h SER 71 Cb 1.02 -0.11 -0.20 0.00 -0.31 0.00 0.00 62.40 62.80 2jrh h SER 71 CO 0.08 0.32 -0.72 -0.32 -0.87 0.00 0.00 176.83 175.32 2jrh s MET 72 N -5.48 2.63 -0.06 4.77 0.00 -1.17 -5.02 119.30 114.97 2jrh s MET 72 Ca -0.08 -0.63 -0.01 0.00 0.00 0.00 0.00 55.69 54.97 2jrh s MET 72 Cb 0.18 -2.51 -0.03 0.00 0.00 0.00 0.00 34.83 32.47 2jrh s MET 72 CO 0.74 0.64 -0.07 1.63 0.00 0.00 0.00 175.02 177.96 2jrh n LYS 73 N 2.09 0.14 -3.05 4.11 5.02 -1.26 -4.77 118.16 120.45 2jrh n LYS 73 Ca -0.17 0.04 -0.18 0.00 -2.02 0.00 0.00 58.31 55.99 2jrh n LYS 73 Cb 0.53 -0.95 0.01 0.00 -0.02 0.00 0.00 35.03 34.60 2jrh n LYS 73 CO 0.00 0.00 0.00 -1.12 -0.52 0.00 0.00 177.40 175.76 2jrh s SER 74 N -5.01 5.56 -0.25 4.39 0.01 -1.26 -4.83 113.70 112.31 2jrh s SER 74 Ca -0.08 -0.49 -0.18 0.00 1.31 0.00 0.00 55.95 56.50 2jrh s SER 74 Cb 0.03 -0.54 -0.03 0.00 0.21 0.00 0.00 66.02 65.69 2jrh s SER 74 CO 0.13 -0.82 0.53 -0.76 0.41 0.00 0.00 173.24 172.73 2jrh s LEU 75 N -4.37 4.07 -1.22 2.44 2.01 -1.24 -4.89 118.68 115.48 2jrh s LEU 75 Ca 0.55 0.57 -0.10 0.00 0.01 0.00 0.00 54.13 55.16 2jrh s LEU 75 Cb -0.09 -2.70 0.20 0.00 0.01 0.00 0.00 46.19 43.61 2jrh s LEU 75 CO 0.33 -0.28 1.63 0.54 1.01 0.00 0.00 176.35 179.58 2jrh n ARG 76 N 5.46 3.65 -4.21 1.70 5.12 -1.26 -2.37 116.66 124.75 2jrh n ARG 76 Ca -0.04 -3.84 -0.34 0.00 -1.93 0.00 0.00 57.85 51.70 2jrh n ARG 76 Cb 0.50 -2.88 -0.13 0.00 -1.16 0.00 0.00 32.46 28.79 2jrh n ARG 76 CO 0.00 0.00 0.00 0.42 -1.93 0.00 0.00 177.63 176.12 2jrh s ILE 77 N 0.19 3.49 -0.27 0.55 1.01 -1.23 -3.89 121.20 121.03 2jrh s ILE 77 Ca 0.39 -0.48 -0.10 0.00 0.00 0.00 0.00 60.65 60.46 2jrh s ILE 77 Cb 0.04 -2.55 -0.04 0.00 0.01 0.00 0.00 42.46 39.92 2jrh s ILE 77 CO 0.01 0.46 0.15 -0.22 0.00 0.00 0.00 174.94 175.34 2jrh s LEU 78 N 0.95 3.87 -0.21 2.97 2.96 -0.51 -3.26 118.68 125.45 2jrh s LEU 78 Ca -0.00 -0.11 -0.06 0.00 -0.22 0.00 0.00 54.13 53.74 2jrh s LEU 78 Cb -0.15 -2.06 -0.03 0.00 0.50 0.00 0.00 46.19 44.46 2jrh s LEU 78 CO 0.01 -0.06 0.03 -1.48 -1.32 0.00 0.00 176.35 173.53 2jrh s LEU 79 N 1.71 3.43 0.31 -0.68 0.05 -0.82 -2.31 118.68 120.37 2jrh s LEU 79 Ca 0.07 -0.13 0.10 0.00 0.05 0.00 0.00 54.13 54.21 2jrh s LEU 79 Cb -0.16 -1.88 -0.05 0.00 -2.05 0.00 0.00 46.19 42.05 2jrh s LEU 79 CO 0.09 0.07 -0.05 -1.48 -0.55 0.00 0.00 176.35 174.42 2jrh s LEU 80 N 0.97 2.90 0.05 1.48 0.05 -1.13 -4.35 118.68 118.65 2jrh s LEU 80 Ca 0.02 -0.95 -0.21 0.00 0.05 0.00 0.00 54.13 53.04 2jrh s LEU 80 Cb -0.14 -1.33 -0.06 0.00 -2.05 0.00 0.00 46.19 42.61 2jrh s LEU 80 CO 0.02 -0.12 0.62 -0.55 -0.55 0.00 0.00 176.35 175.77 2jrh s SER 81 N -3.65 7.07 0.00 1.48 0.15 -1.26 -1.77 113.70 115.72 2jrh s SER 81 Ca 0.33 1.27 0.17 0.00 0.70 0.00 0.00 55.95 58.42 2jrh s SER 81 Cb -0.02 -2.38 0.69 0.00 -1.71 0.00 0.00 66.02 62.59 2jrh s SER 81 CO 0.18 0.17 1.49 1.67 1.20 0.00 0.00 173.24 177.96 2jrh n GLN 82 N 2.23 1.58 -2.22 5.44 -0.06 -1.02 -4.89 117.38 118.44 2jrh n GLN 82 Ca -0.08 -0.87 -0.27 0.00 -2.00 0.00 0.00 57.00 53.78 2jrh n GLN 82 Cb 0.51 -1.33 0.17 0.00 -4.06 0.00 0.00 30.24 25.53 2jrh n GLN 82 CO 0.00 0.00 0.00 0.34 -0.20 0.00 0.00 177.06 177.20 2jrh s ASP 83 N -1.43 3.40 -0.30 1.69 2.15 -1.26 -5.03 116.67 115.89 2jrh s ASP 83 Ca 0.28 -0.10 0.08 0.00 0.43 0.00 0.00 52.55 53.24 2jrh s ASP 83 Cb 0.15 0.01 0.46 0.00 -0.30 0.00 0.00 42.92 43.24 2jrh s ASP 83 CO 0.22 -2.52 1.35 -2.11 -0.17 0.00 0.00 175.17 171.94 2jrh n ARG 84 N -3.46 2.47 -3.25 4.34 1.85 -1.26 -4.94 116.66 112.42 2jrh n ARG 84 Ca 0.17 -3.58 -0.46 0.00 -1.00 0.00 0.00 57.85 52.97 2jrh n ARG 84 Cb 0.60 -1.97 -0.02 0.00 -1.05 0.00 0.00 32.46 30.02 2jrh n ARG 84 CO 0.00 0.00 0.00 1.21 -0.01 0.00 0.00 177.63 178.83 2jrh s ASN 85 N -3.05 6.89 -0.39 2.89 2.47 -1.26 -4.91 114.94 117.59 2jrh s ASN 85 Ca 0.47 -2.82 0.05 0.00 0.42 0.00 0.00 52.86 50.98 2jrh s ASN 85 Cb 0.41 -2.25 0.17 0.00 -1.45 0.00 0.00 41.25 38.12 2jrh s ASN 85 CO -0.01 -0.59 0.49 -0.22 -3.72 0.00 0.00 177.10 173.05 2jrh s LEU 86 N 0.30 -0.74 -0.35 3.21 0.20 -1.26 -5.09 118.68 114.96 2jrh s LEU 86 Ca 0.25 -1.21 0.01 0.00 0.69 0.00 0.00 54.13 53.86 2jrh s LEU 86 Cb -0.09 1.21 0.14 0.00 -0.43 0.00 0.00 46.19 47.03 2jrh s LEU 86 CO -0.08 -0.22 0.26 -1.61 -0.29 0.00 0.00 176.35 174.41 2jrh s GLU 87 N 1.63 0.52 0.00 1.98 2.02 -1.26 -4.97 118.70 118.62 2jrh s GLU 87 Ca 0.16 -1.02 0.00 0.00 0.02 0.00 0.00 54.97 54.13 2jrh s GLU 87 Cb -0.10 -1.06 0.00 0.00 0.10 0.00 0.00 34.13 33.07 2jrh s GLU 87 CO -0.05 -1.17 0.00 0.72 0.02 0.00 0.00 175.26 174.77 2jrh n HIS 88 N 4.31 0.00 0.00 1.61 8.25 -1.26 -5.06 115.22 123.08 2jrh n HIS 88 Ca 0.09 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.55 2jrh n HIS 88 Cb 0.41 0.16 0.00 0.00 1.12 0.00 0.00 29.99 31.68 2jrh n HIS 88 CO 0.00 0.00 0.00 -2.39 0.64 0.00 0.00 176.34 174.59 2jrh n HIS 89 N -2.80 0.00 -1.53 4.41 1.44 -1.26 -5.09 115.22 110.39 2jrh n HIS 89 Ca 0.00 0.00 -0.39 0.00 -2.01 0.00 0.00 57.72 55.32 2jrh n HIS 89 Cb 0.33 0.00 -0.08 0.00 0.12 0.00 0.00 29.99 30.36 2jrh n HIS 89 CO 0.00 0.00 0.00 0.72 -2.81 0.00 0.00 176.34 174.25 2jrh n HIS 90 N -0.74 1.12 0.20 -1.40 8.25 -1.26 -4.28 115.22 117.11 2jrh n HIS 90 Ca 0.00 0.22 0.00 0.00 -0.26 0.00 0.00 57.72 57.68 2jrh n HIS 90 Cb 0.00 -2.54 0.00 0.00 1.12 0.00 0.00 29.99 28.57 2jrh n HIS 90 CO 0.00 0.00 0.00 1.58 0.64 0.00 0.00 176.34 178.56 2jrh n HIS 91 N 13.55 -4.13 -2.97 4.41 -0.00 -1.26 -5.02 115.22 119.81 2jrh n HIS 91 Ca 0.48 1.29 0.09 0.00 0.46 0.00 0.00 57.72 60.04 2jrh n HIS 91 Cb 0.34 3.12 -0.02 0.00 -0.12 0.00 0.00 29.99 33.30 2jrh n HIS 91 CO 0.00 0.00 0.00 0.72 0.46 0.00 0.00 176.34 177.52 2jrh n HIS 92 N -3.40 -2.68 0.26 1.57 8.25 -1.26 -5.29 115.22 112.66 2jrh n HIS 92 Ca 0.00 0.82 0.03 0.00 -0.26 0.00 0.00 57.72 58.31 2jrh n HIS 92 Cb 0.00 -1.40 0.03 0.00 1.12 0.00 0.00 29.99 29.74 2jrh n HIS 92 CO 0.00 0.00 0.00 1.58 0.64 0.00 0.00 176.34 178.56