#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1jig s THR 3 N 0.00 2.34 0.39 0.44 -4.23 -1.26 -4.19 115.64 109.12 1jig s THR 3 Ca 0.00 -1.88 0.05 0.00 -1.18 0.00 0.00 61.69 58.68 1jig s THR 3 Cb 0.00 -2.92 0.26 0.00 1.34 0.00 0.00 72.50 71.18 1jig s THR 3 CO 0.00 -0.08 2.03 0.07 -0.54 0.00 0.00 174.62 176.11 1jig h LYS 4 N 1.66 0.64 -0.38 3.99 2.10 -1.98 -1.23 116.57 121.37 1jig h LYS 4 Ca -0.43 -0.04 -0.07 0.00 -2.00 0.00 0.00 60.65 58.10 1jig h LYS 4 Cb 1.25 -0.14 -0.02 0.00 -0.90 0.00 0.00 32.23 32.42 1jig h LYS 4 CO 0.72 0.44 -0.07 1.15 -2.00 0.00 0.00 179.45 179.68 1jig h THR 5 N 0.65 1.24 -0.64 0.07 2.02 -1.96 -0.00 112.91 114.29 1jig h THR 5 Ca 0.17 -1.02 -0.04 0.00 0.77 0.00 0.00 66.41 66.29 1jig h THR 5 Cb -0.05 1.02 -0.03 0.00 -1.74 0.00 0.00 68.15 67.36 1jig h THR 5 CO -0.04 0.35 0.23 0.78 0.37 0.00 0.00 175.52 177.22 1jig h ASN 6 N 0.60 0.91 -0.50 4.18 -0.26 -1.63 -1.19 115.58 117.69 1jig h ASN 6 Ca 0.11 -0.19 -0.12 0.00 -0.56 0.00 0.00 56.30 55.55 1jig h ASN 6 Cb 0.49 -0.24 -0.01 0.00 -1.06 0.00 0.00 38.32 37.49 1jig h ASN 6 CO 0.03 0.85 -0.16 0.58 -1.06 0.00 0.00 177.43 177.67 1jig h VAL 7 N 0.91 1.27 -0.94 2.81 2.07 -1.01 -1.64 116.25 119.72 1jig h VAL 7 Ca 0.21 -1.31 0.01 0.00 0.82 0.00 0.00 66.70 66.43 1jig h VAL 7 Cb 0.24 1.06 -0.05 0.00 -1.52 0.00 0.00 31.29 31.03 1jig h VAL 7 CO -0.01 0.46 0.63 0.58 0.02 0.00 0.00 177.57 179.24 1jig h VAL 8 N 0.86 1.24 -0.24 2.57 2.07 -0.70 0.17 116.25 122.21 1jig h VAL 8 Ca 0.12 -0.44 -0.04 0.00 0.82 0.00 0.00 66.70 67.16 1jig h VAL 8 Cb 0.73 -0.15 -0.01 0.00 -1.52 0.00 0.00 31.29 30.34 1jig h VAL 8 CO 0.06 0.23 -0.01 -0.33 0.02 0.00 0.00 177.57 177.54 1jig h GLU 9 N 1.28 0.44 -0.88 1.57 4.39 -0.94 -0.73 114.58 119.70 1jig h GLU 9 Ca 0.35 -0.14 -0.01 0.00 0.34 0.00 0.00 59.36 59.90 1jig h GLU 9 Cb -0.15 -0.04 -0.04 0.00 -0.10 0.00 0.00 28.75 28.42 1jig h GLU 9 CO -0.07 0.62 0.52 -0.39 -1.16 0.00 0.00 179.01 178.52 1jig h VAL 10 N 0.21 1.25 -0.59 3.13 -1.51 -0.82 -1.73 116.25 116.18 1jig h VAL 10 Ca 0.07 -0.56 -0.08 0.00 -1.23 0.00 0.00 66.70 64.90 1jig h VAL 10 Cb 0.42 0.01 -0.02 0.00 -2.13 0.00 0.00 31.29 29.57 1jig h VAL 10 CO 0.01 0.26 0.03 -0.07 -1.23 0.00 0.00 177.57 176.58 1jig h LEU 11 N 1.22 0.97 -1.01 4.19 4.07 -0.78 -2.90 115.31 121.07 1jig h LEU 11 Ca 0.32 -0.25 -0.10 0.00 0.08 0.00 0.00 57.88 57.92 1jig h LEU 11 Cb -0.03 -0.26 -0.01 0.00 1.08 0.00 0.00 40.66 41.43 1jig h LEU 11 CO -0.06 1.01 -0.49 0.78 -1.08 0.00 0.00 178.44 178.60 1jig h ASN 12 N 0.93 0.02 -0.22 -0.43 2.35 -0.53 -1.33 115.58 116.37 1jig h ASN 12 Ca 0.18 -0.01 -0.07 0.00 -0.55 0.00 0.00 56.30 55.84 1jig h ASN 12 Cb 0.49 -0.01 -0.02 0.00 0.05 0.00 0.00 38.32 38.84 1jig h ASN 12 CO 0.02 0.51 -0.08 0.50 -1.65 0.00 0.00 177.43 176.72 1jig h LYS 13 N 0.02 0.59 0.01 0.81 3.64 -1.14 -0.96 116.57 119.54 1jig h LYS 13 Ca -0.00 -0.16 -0.19 0.00 -1.27 0.00 0.00 60.65 59.02 1jig h LYS 13 Cb 0.87 -0.06 -0.02 0.00 -0.41 0.00 0.00 32.23 32.61 1jig h LYS 13 CO 0.06 0.67 -0.89 1.96 -2.27 0.00 0.00 179.45 178.99 1jig h GLN 14 N 0.55 0.10 -0.23 1.90 1.08 -1.35 0.56 115.11 117.72 1jig h GLN 14 Ca 0.10 -0.12 -0.00 0.00 -1.45 0.00 0.00 58.65 57.19 1jig h GLN 14 Cb 0.48 0.04 -0.01 0.00 -0.05 0.00 0.00 27.48 27.93 1jig h GLN 14 CO 0.03 0.92 0.13 0.28 -0.95 0.00 0.00 178.83 179.24 1jig h VAL 15 N 0.05 1.10 0.08 -0.54 2.07 -0.77 0.12 116.25 118.35 1jig h VAL 15 Ca -0.03 -0.24 -0.00 0.00 0.82 0.00 0.00 66.70 67.24 1jig h VAL 15 Cb 1.54 0.85 0.00 0.00 -1.52 0.00 0.00 31.29 32.16 1jig h VAL 15 CO 0.13 0.09 -0.04 0.00 0.02 0.00 0.00 177.57 177.77 1jig h ALA 16 N 1.03 -0.10 -0.51 1.67 0.00 -1.06 -2.24 119.26 118.04 1jig h ALA 16 Ca 0.08 -0.04 0.06 0.00 0.00 0.00 0.00 54.91 55.01 1jig h ALA 16 Cb 0.03 0.04 -0.05 0.00 0.00 0.00 0.00 17.79 17.81 1jig h ALA 16 CO -0.01 -0.54 0.21 -0.91 0.00 0.00 0.00 179.25 178.00 1jig h ASN 17 N -0.15 0.25 1.12 0.00 2.35 -0.61 -1.73 115.58 116.81 1jig h ASN 17 Ca -0.01 0.05 0.00 0.00 -0.55 0.00 0.00 56.30 55.79 1jig h ASN 17 Cb 0.12 0.02 0.00 0.00 0.05 0.00 0.00 38.32 38.50 1jig h ASN 17 CO 0.02 0.17 0.00 -0.50 -1.65 0.00 0.00 177.43 175.47 1jig h TRP 18 N 0.41 0.00 0.02 1.19 6.55 -0.65 0.35 115.95 123.82 1jig h TRP 18 Ca 0.24 0.00 -0.14 0.00 0.95 0.00 0.00 58.89 59.94 1jig h TRP 18 Cb 0.23 0.00 0.01 0.00 -0.86 0.00 0.00 29.16 28.54 1jig h TRP 18 CO -0.14 0.00 -0.57 -0.91 -1.05 0.00 0.00 178.44 175.77 1jig h ASN 19 N 0.00 0.47 -0.62 -3.49 2.35 -0.78 -0.78 115.58 112.74 1jig h ASN 19 Ca 0.00 -0.79 -0.04 0.00 -0.55 0.00 0.00 56.30 54.92 1jig h ASN 19 Cb 0.56 -0.14 -0.03 0.00 0.05 0.00 0.00 38.32 38.75 1jig h ASN 19 CO 0.00 1.21 0.25 0.58 -1.65 0.00 0.00 177.43 177.82 1jig h VAL 20 N -0.21 1.23 -0.16 2.81 2.07 -1.00 -2.30 116.25 118.68 1jig h VAL 20 Ca -0.08 -0.72 -0.13 0.00 0.82 0.00 0.00 66.70 66.60 1jig h VAL 20 Cb 1.31 0.46 -0.01 0.00 -1.52 0.00 0.00 31.29 31.53 1jig h VAL 20 CO 0.11 0.29 -0.46 -0.07 0.02 0.00 0.00 177.57 177.46 1jig h LEU 21 N 0.93 0.43 -0.34 2.57 -0.00 -0.94 -1.02 115.31 116.94 1jig h LEU 21 Ca 0.22 -0.20 0.01 0.00 -0.00 0.00 0.00 57.88 57.91 1jig h LEU 21 Cb 0.19 -0.12 -0.02 0.00 -0.00 0.00 0.00 40.66 40.70 1jig h LEU 21 CO -0.02 0.83 0.20 0.22 -0.00 0.00 0.00 178.44 179.67 1jig h TYR 22 N 0.33 0.37 -0.21 1.13 5.03 -0.58 0.20 116.97 123.24 1jig h TYR 22 Ca 0.02 0.01 -0.05 0.00 2.58 0.00 0.00 58.73 61.30 1jig h TYR 22 Cb 0.93 -0.12 -0.01 0.00 1.55 0.00 0.00 36.73 39.08 1jig h TYR 22 CO 0.03 0.22 -0.05 0.28 -1.32 0.00 0.00 178.16 177.31 1jig h VAL 23 N 0.41 1.29 -0.78 1.81 2.07 -1.35 -2.55 116.25 117.14 1jig h VAL 23 Ca 0.13 -1.04 0.00 0.00 0.82 0.00 0.00 66.70 66.61 1jig h VAL 23 Cb 0.00 1.54 -0.04 0.00 -1.52 0.00 0.00 31.29 31.28 1jig h VAL 23 CO -0.06 0.32 0.49 0.50 0.02 0.00 0.00 177.57 178.84 1jig h LYS 24 N 0.13 1.04 -0.13 1.57 3.64 -0.92 0.03 116.57 121.93 1jig h LYS 24 Ca 0.05 -0.08 -0.11 0.00 -1.27 0.00 0.00 60.65 59.24 1jig h LYS 24 Cb 0.51 -0.23 -0.01 0.00 -0.41 0.00 0.00 32.23 32.09 1jig h LYS 24 CO 0.02 0.71 -0.40 -0.07 -2.27 0.00 0.00 179.45 177.44 1jig h LEU 25 N 1.07 0.31 -0.53 5.20 3.38 -0.58 -1.41 115.31 122.75 1jig h LEU 25 Ca 0.28 -0.13 -0.11 0.00 0.09 0.00 0.00 57.88 58.01 1jig h LEU 25 Cb -0.08 -0.09 -0.02 0.00 0.09 0.00 0.00 40.66 40.57 1jig h LEU 25 CO -0.06 0.68 -0.10 0.45 0.09 0.00 0.00 178.44 179.51 1jig h HIS 26 N 0.25 1.12 0.00 1.13 3.86 -0.84 -0.27 115.15 120.40 1jig h HIS 26 Ca 0.02 -0.23 0.03 0.00 -1.16 0.00 0.00 60.37 59.03 1jig h HIS 26 Cb 0.82 -0.28 -0.04 0.00 1.06 0.00 0.00 27.41 28.98 1jig h HIS 26 CO 0.02 1.04 -0.21 -0.97 0.86 0.00 0.00 177.93 178.67 1jig h ASN 27 N 0.87 -0.62 0.03 2.45 -0.00 -0.42 -0.15 115.58 117.74 1jig h ASN 27 Ca 0.14 0.09 -0.11 0.00 -0.00 0.00 0.00 56.30 56.42 1jig h ASN 27 Cb 0.66 0.25 -0.01 0.00 -0.00 0.00 0.00 38.32 39.22 1jig h ASN 27 CO 0.05 -0.28 -0.33 1.88 -0.00 0.00 0.00 177.43 178.75 1jig h TYR 28 N -0.34 0.49 -0.88 0.67 0.05 -1.21 0.40 116.97 116.16 1jig h TYR 28 Ca 0.06 -0.12 -0.01 0.00 0.05 0.00 0.00 58.73 58.70 1jig h TYR 28 Cb 0.41 -0.11 -0.04 0.00 1.01 0.00 0.00 36.73 38.00 1jig h TYR 28 CO -0.25 0.71 0.49 1.25 -1.05 0.00 0.00 178.16 179.31 1jig h HIS 29 N 0.37 1.19 0.22 4.88 -0.00 -0.53 -1.84 115.15 119.44 1jig h HIS 29 Ca 0.05 -0.02 -0.34 0.00 -0.00 0.00 0.00 60.37 60.05 1jig h HIS 29 Cb 0.75 -0.38 0.02 0.00 -0.00 0.00 0.00 27.41 27.80 1jig h HIS 29 CO 0.02 0.82 -1.62 -1.49 -0.00 0.00 0.00 177.93 175.66 1jig h TRP 30 N 1.22 0.83 -0.01 5.26 6.55 -0.72 -3.38 115.95 125.70 1jig h TRP 30 Ca 0.31 -0.61 0.00 0.00 0.95 0.00 0.00 58.89 59.54 1jig h TRP 30 Cb 0.01 -0.03 0.00 0.00 -0.86 0.00 0.00 29.16 28.28 1jig h TRP 30 CO 0.01 1.61 -0.13 0.66 -1.05 0.00 0.00 178.44 179.54 1jig n TYR 31 N -3.64 0.00 -2.00 0.49 4.01 0.10 -4.94 117.16 111.18 1jig n TYR 31 Ca -0.21 0.00 -0.40 0.00 -0.16 0.00 0.00 57.90 57.13 1jig n TYR 31 Cb 1.09 -0.06 -0.00 0.00 -0.31 0.00 0.00 39.34 40.05 1jig n TYR 31 CO 0.00 0.00 0.00 0.14 -0.46 0.00 0.00 176.86 176.54 1jig s VAL 32 N -2.25 2.50 0.26 -0.72 -7.23 -0.70 -4.97 120.40 107.29 1jig s VAL 32 Ca 0.31 0.47 -0.02 0.00 -1.81 0.00 0.00 61.98 60.93 1jig s VAL 32 Cb 0.20 -3.28 -0.02 0.00 0.56 0.00 0.00 36.38 33.83 1jig s VAL 32 CO 0.43 0.08 0.28 0.42 -0.31 0.00 0.00 175.10 176.00 1jig s THR 33 N -1.21 0.00 0.00 5.32 -4.23 -1.26 -4.94 115.64 109.32 1jig s THR 33 Ca 0.55 -1.82 0.00 0.00 -1.18 0.00 0.00 61.69 59.24 1jig s THR 33 Cb -0.40 -2.47 0.00 0.00 1.34 0.00 0.00 72.50 70.97 1jig s THR 33 CO 0.52 0.00 0.00 0.61 -0.54 0.00 0.00 174.62 175.21 1jig n GLY 34 N -0.40 1.89 0.09 3.99 0.00 -1.26 -4.49 105.19 105.00 1jig n GLY 34 Ca 0.02 -1.97 0.05 0.00 0.00 0.00 0.00 46.02 44.12 1jig n GLY 34 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 1jig n PRO 35 N 1.62 0.07 -1.02 1.61 -0.04 -1.26 -0.30 135.00 135.69 1jig n PRO 35 Ca 0.00 0.53 -0.12 0.00 -0.04 0.00 0.00 63.50 63.88 1jig n PRO 35 Cb 0.00 -1.81 0.23 0.00 -0.04 0.00 0.00 33.50 31.88 1jig n PRO 35 CO 0.00 0.00 0.00 0.72 -0.04 0.00 0.00 175.50 176.18 1jig n HIS 36 N -1.85 2.29 0.27 0.54 8.25 -1.26 -4.63 115.22 118.83 1jig n HIS 36 Ca -0.01 -1.52 -0.16 0.00 -0.26 0.00 0.00 57.72 55.77 1jig n HIS 36 Cb 0.10 -0.72 -0.08 0.00 1.12 0.00 0.00 29.99 30.41 1jig n HIS 36 CO 0.00 0.00 0.00 0.35 0.64 0.00 0.00 176.34 177.33 1jig h PHE 37 N 1.59 -0.59 -0.92 4.41 3.57 -0.88 -2.47 116.94 121.66 1jig h PHE 37 Ca 0.38 -0.01 0.06 0.00 3.53 0.00 0.00 57.97 61.93 1jig h PHE 37 Cb 2.33 0.19 -0.06 0.00 2.79 0.00 0.00 35.95 41.21 1jig h PHE 37 CO 1.30 -0.33 0.58 0.74 -2.23 0.00 0.00 178.31 178.36 1jig h PHE 38 N -0.69 1.08 0.84 0.41 0.04 -1.84 0.23 116.94 117.00 1jig h PHE 38 Ca -0.06 0.03 -0.04 0.00 2.80 0.00 0.00 57.97 60.69 1jig h PHE 38 Cb 0.52 -0.35 0.01 0.00 2.20 0.00 0.00 35.95 38.32 1jig h PHE 38 CO -0.03 0.56 -0.40 0.00 -0.60 0.00 0.00 178.31 177.84 1jig h THR 39 N 1.06 0.03 -0.30 -1.55 1.03 -1.88 -2.65 112.91 108.65 1jig h THR 39 Ca 0.39 -0.16 -0.02 0.00 -0.01 0.00 0.00 66.41 66.61 1jig h THR 39 Cb 0.15 0.04 -0.01 0.00 -1.07 0.00 0.00 68.15 67.26 1jig h THR 39 CO -0.17 0.00 0.11 -0.07 -0.01 0.00 0.00 175.52 175.39 1jig h LEU 40 N -1.28 0.42 -0.45 0.00 4.07 -1.35 0.31 115.31 117.03 1jig h LEU 40 Ca -0.11 -0.18 0.09 0.00 0.08 0.00 0.00 57.88 57.76 1jig h LEU 40 Cb 0.87 -0.11 -0.09 0.00 1.08 0.00 0.00 40.66 42.40 1jig h LEU 40 CO 0.19 0.49 -0.18 -0.74 -1.08 0.00 0.00 178.44 177.11 1jig h HIS 41 N 0.33 -0.45 -0.20 1.13 2.76 -0.63 0.36 115.15 118.46 1jig h HIS 41 Ca 0.10 0.05 -0.04 0.00 -2.20 0.00 0.00 60.37 58.27 1jig h HIS 41 Cb 0.20 0.27 -0.01 0.00 1.55 0.00 0.00 27.41 29.42 1jig h HIS 41 CO -0.00 -0.27 -0.04 0.93 -1.30 0.00 0.00 177.93 177.25 1jig h GLU 42 N -0.09 0.38 -0.41 5.26 4.39 -1.31 -2.84 114.58 119.97 1jig h GLU 42 Ca 0.22 -0.14 0.06 0.00 0.34 0.00 0.00 59.36 59.84 1jig h GLU 42 Cb 0.42 -0.02 -0.05 0.00 -0.10 0.00 0.00 28.75 28.99 1jig h GLU 42 CO -0.51 0.63 0.09 -0.22 -1.16 0.00 0.00 179.01 177.84 1jig h LYS 43 N 0.10 0.22 0.00 2.33 1.63 -0.22 -1.34 116.57 119.29 1jig h LYS 43 Ca 0.05 -0.01 -0.04 0.00 -0.85 0.00 0.00 60.65 59.80 1jig h LYS 43 Cb 0.48 -0.05 -0.01 0.00 -0.60 0.00 0.00 32.23 32.06 1jig h LYS 43 CO 0.02 0.14 -0.19 0.74 -3.45 0.00 0.00 179.45 176.71 1jig h PHE 44 N 0.22 0.00 -0.32 1.91 0.04 -0.32 -1.47 116.94 117.00 1jig h PHE 44 Ca 0.20 0.00 -0.11 0.00 2.80 0.00 0.00 57.97 60.86 1jig h PHE 44 Cb 0.23 0.00 -0.01 0.00 2.20 0.00 0.00 35.95 38.37 1jig h PHE 44 CO -0.19 0.19 -0.22 1.49 -0.60 0.00 0.00 178.31 178.98 1jig h GLU 45 N 0.00 0.71 -0.63 1.51 4.22 -1.02 -0.50 114.58 118.88 1jig h GLU 45 Ca -0.00 -0.34 -0.03 0.00 0.08 0.00 0.00 59.36 59.07 1jig h GLU 45 Cb 0.34 -0.01 -0.03 0.00 0.50 0.00 0.00 28.75 29.56 1jig h GLU 45 CO 0.02 0.95 0.28 0.93 -2.18 0.00 0.00 179.01 179.02 1jig h GLU 46 N 0.48 0.92 -0.64 1.92 4.39 -0.81 -1.48 114.58 119.36 1jig h GLU 46 Ca 0.06 -0.15 0.00 0.00 0.34 0.00 0.00 59.36 59.62 1jig h GLU 46 Cb 0.77 -0.16 -0.03 0.00 -0.10 0.00 0.00 28.75 29.23 1jig h GLU 46 CO 0.06 0.75 0.41 0.74 -1.16 0.00 0.00 179.01 179.81 1jig h PHE 47 N 0.87 0.81 -0.12 4.33 0.04 -1.05 -1.91 116.94 119.92 1jig h PHE 47 Ca 0.21 0.01 -0.10 0.00 2.80 0.00 0.00 57.97 60.90 1jig h PHE 47 Cb 0.15 -0.27 -0.01 0.00 2.20 0.00 0.00 35.95 38.02 1jig h PHE 47 CO 0.01 0.52 -0.38 0.10 -0.60 0.00 0.00 178.31 177.95 1jig h TYR 48 N 0.86 0.28 -0.69 -0.55 -0.00 -0.85 -0.80 116.97 115.22 1jig h TYR 48 Ca 0.23 -0.07 -0.03 0.00 0.00 0.00 0.00 58.73 58.86 1jig h TYR 48 Cb -0.08 -0.06 -0.03 0.00 0.00 0.00 0.00 36.73 36.55 1jig h TYR 48 CO -0.03 0.60 0.33 -0.91 -0.00 0.00 0.00 178.16 178.15 1jig h ASN 49 N 0.21 0.91 -0.42 0.10 -0.26 -0.74 -1.05 115.58 114.33 1jig h ASN 49 Ca 0.02 -0.14 -0.13 0.00 -0.56 0.00 0.00 56.30 55.49 1jig h ASN 49 Cb 0.77 -0.23 -0.01 0.00 -1.06 0.00 0.00 38.32 37.79 1jig h ASN 49 CO 0.06 0.79 -0.25 -0.08 -1.06 0.00 0.00 177.43 176.89 1jig h GLU 50 N 0.96 0.90 -0.75 0.81 4.22 -1.01 -2.59 114.58 117.13 1jig h GLU 50 Ca 0.24 -0.42 0.08 0.00 0.08 0.00 0.00 59.36 59.34 1jig h GLU 50 Cb 0.13 -0.01 -0.07 0.00 0.50 0.00 0.00 28.75 29.30 1jig h GLU 50 CO -0.03 1.07 0.42 0.00 -2.18 0.00 0.00 179.01 178.29 1jig h ALA 51 N 0.81 1.04 -0.69 2.92 0.00 -0.66 -0.54 119.26 122.15 1jig h ALA 51 Ca 0.09 0.03 -0.05 0.00 0.00 0.00 0.00 54.91 54.97 1jig h ALA 51 Cb 0.82 -0.12 -0.03 0.00 0.00 0.00 0.00 17.79 18.46 1jig h ALA 51 CO 0.07 0.07 0.22 0.78 0.00 0.00 0.00 179.25 180.39 1jig h GLY 52 N 0.74 1.14 1.14 0.00 0.00 -1.03 -1.66 103.07 103.40 1jig h GLY 52 Ca 0.35 -0.67 -0.08 0.00 0.00 0.00 0.00 47.33 46.93 1jig h GLY 52 CO -0.22 0.63 0.09 -0.91 0.00 0.00 0.00 176.54 176.12 1jig h THR 53 N 1.00 1.26 -0.76 4.70 1.35 -0.98 -2.96 112.91 116.52 1jig h THR 53 Ca 0.22 -1.03 -0.04 0.00 -0.55 0.00 0.00 66.41 65.01 1jig h THR 53 Cb 0.29 0.68 -0.03 0.00 -1.73 0.00 0.00 68.15 67.35 1jig h THR 53 CO -0.01 0.38 0.31 1.88 -0.25 0.00 0.00 175.52 177.83 1jig h TYR 54 N 0.98 1.13 -0.60 4.73 -1.99 -0.74 -2.03 116.97 118.46 1jig h TYR 54 Ca 0.19 -0.08 -0.01 0.00 2.00 0.00 0.00 58.73 60.84 1jig h TYR 54 Cb 0.44 -0.34 -0.03 0.00 2.00 0.00 0.00 36.73 38.80 1jig h TYR 54 CO 0.03 0.86 0.34 -0.84 -0.00 0.00 0.00 178.16 178.54 1jig h ILE 55 N 1.10 1.19 -0.38 -2.88 3.07 -1.14 -0.99 117.51 117.47 1jig h ILE 55 Ca 0.25 -0.46 -0.14 0.00 1.55 0.00 0.00 64.86 66.07 1jig h ILE 55 Cb 0.20 0.41 -0.01 0.00 -0.27 0.00 0.00 36.82 37.15 1jig h ILE 55 CO -0.02 0.20 -0.31 -0.78 -1.05 0.00 0.00 178.15 176.19 1jig h ASP 56 N 0.81 0.87 0.21 2.16 3.58 -1.47 -1.96 116.42 120.62 1jig h ASP 56 Ca 0.21 -0.36 -0.01 0.00 0.42 0.00 0.00 57.03 57.29 1jig h ASP 56 Cb 0.03 -0.24 0.00 0.00 1.72 0.00 0.00 39.33 40.84 1jig h ASP 56 CO -0.04 1.10 -0.10 -0.33 -2.88 0.00 0.00 179.24 177.00 1jig h GLU 57 N 0.70 -0.28 -0.32 0.28 4.39 -1.04 -0.63 114.58 117.68 1jig h GLU 57 Ca 0.08 0.02 0.00 0.00 0.34 0.00 0.00 59.36 59.80 1jig h GLU 57 Cb 0.86 0.06 -0.02 0.00 -0.10 0.00 0.00 28.75 29.55 1jig h GLU 57 CO 0.08 -0.05 0.21 -0.07 -1.16 0.00 0.00 179.01 178.02 1jig h LEU 58 N -0.46 0.37 -0.78 1.33 -0.00 -1.21 -1.74 115.31 112.82 1jig h LEU 58 Ca -0.03 -0.01 -0.02 0.00 -0.00 0.00 0.00 57.88 57.82 1jig h LEU 58 Cb 0.35 -0.09 -0.04 0.00 -0.00 0.00 0.00 40.66 40.88 1jig h LEU 58 CO 0.05 0.27 0.40 0.00 -0.00 0.00 0.00 178.44 179.15 1jig h ALA 59 N 1.12 1.01 0.00 1.53 0.00 -1.32 -2.01 119.26 119.59 1jig h ALA 59 Ca 0.12 -0.14 -0.02 0.00 0.00 0.00 0.00 54.91 54.87 1jig h ALA 59 Cb -0.05 -0.31 -0.00 0.00 0.00 0.00 0.00 17.79 17.43 1jig h ALA 59 CO -0.03 0.55 -0.08 0.93 0.00 0.00 0.00 179.25 180.62 1jig h GLU 60 N 1.10 0.00 0.05 0.00 5.08 -0.81 -1.80 114.58 118.20 1jig h GLU 60 Ca 0.27 0.00 -0.24 0.00 -1.00 0.00 0.00 59.36 58.39 1jig h GLU 60 Cb 0.09 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 29.34 1jig h GLU 60 CO -0.04 0.08 -1.05 0.00 -1.00 0.00 0.00 179.01 177.01 1jig h ARG 61 N 0.00 0.29 -0.30 2.33 2.47 -0.82 -1.66 114.38 116.70 1jig h ARG 61 Ca -0.00 -0.38 -0.09 0.00 -1.26 0.00 0.00 59.98 58.24 1jig h ARG 61 Cb 0.59 0.13 -0.01 0.00 -1.65 0.00 0.00 29.97 29.02 1jig h ARG 61 CO 0.01 1.11 -0.21 0.97 0.56 0.00 0.00 179.97 182.41 1jig h ILE 62 N 0.13 1.26 -0.59 2.04 2.10 -0.74 -1.61 117.51 120.10 1jig h ILE 62 Ca -0.09 -1.22 -0.09 0.00 1.08 0.00 0.00 64.86 64.54 1jig h ILE 62 Cb 1.72 1.26 -0.02 0.00 -1.09 0.00 0.00 36.82 38.69 1jig h ILE 62 CO 0.17 0.40 0.02 -0.07 -1.08 0.00 0.00 178.15 177.59 1jig h LEU 63 N 0.49 1.00 -1.57 2.19 -0.00 -1.27 0.31 115.31 116.47 1jig h LEU 63 Ca 0.08 -0.30 0.09 0.00 -0.00 0.00 0.00 57.88 57.75 1jig h LEU 63 Cb 0.64 -0.27 -0.04 0.00 -0.00 0.00 0.00 40.66 40.99 1jig h LEU 63 CO 0.05 1.05 0.41 0.00 -0.00 0.00 0.00 178.44 179.95 1jig h ALA 64 N 0.98 1.93 -0.44 1.53 0.00 -0.65 0.96 119.26 123.57 1jig h ALA 64 Ca 0.17 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 55.07 1jig h ALA 64 Cb 0.53 -0.11 0.00 0.00 0.00 0.00 0.00 17.79 18.21 1jig h ALA 64 CO 0.03 -0.05 0.00 1.47 0.00 0.00 0.00 179.25 180.70 1jig n LEU 65 N -4.48 4.60 -1.35 0.00 -0.00 -0.66 -4.91 117.00 110.21 1jig n LEU 65 Ca 0.10 -2.33 -0.13 0.00 -0.00 0.00 0.00 56.01 53.64 1jig n LEU 65 Cb 0.32 -0.64 -0.02 0.00 -0.00 0.00 0.00 43.42 43.08 1jig n LEU 65 CO 0.34 0.54 -0.16 1.21 -0.00 0.00 0.00 177.39 179.32 1jig n GLU 66 N 0.48 -1.02 -3.19 1.47 0.00 0.33 -5.02 120.64 113.70 1jig n GLU 66 Ca 0.21 0.76 -0.19 0.00 0.00 0.00 0.00 57.16 57.93 1jig n GLU 66 Cb 0.97 -4.94 0.02 0.00 0.00 0.00 0.00 31.44 27.49 1jig n GLU 66 CO 0.00 0.00 0.00 0.20 0.00 0.00 0.00 177.13 177.33 1jig s GLY 67 N -2.56 1.94 -0.34 8.31 0.00 0.10 -4.99 107.32 109.79 1jig s GLY 67 Ca 0.00 -1.84 -0.09 0.00 0.00 0.00 0.00 44.72 42.79 1jig s GLY 67 CO 0.00 -1.64 0.16 0.54 0.00 0.00 0.00 173.10 172.16 1jig s LYS 68 N -4.42 3.01 0.28 2.90 -0.14 -1.26 -4.17 119.74 115.94 1jig s LYS 68 Ca 0.54 -0.94 -0.29 0.00 -1.36 0.00 0.00 55.97 53.92 1jig s LYS 68 Cb -0.07 -3.58 -0.09 0.00 -1.68 0.00 0.00 37.83 32.41 1jig s LYS 68 CO 0.33 -0.56 1.04 -1.25 -0.76 0.00 0.00 175.35 174.15 1jig s PRO 69 N 1.55 4.67 0.26 -1.68 0.04 -1.26 -4.96 135.00 133.61 1jig s PRO 69 Ca 0.02 1.66 -0.31 0.00 0.04 0.00 0.00 61.00 62.41 1jig s PRO 69 Cb -0.18 -3.14 -0.12 0.00 0.04 0.00 0.00 34.50 31.10 1jig s PRO 69 CO 0.05 0.28 1.66 -0.51 0.04 0.00 0.00 177.00 178.52 1jig s LEU 70 N -1.50 4.35 -0.16 -3.56 1.43 -1.26 -4.90 118.68 113.08 1jig s LEU 70 Ca 0.45 2.93 0.23 0.00 -1.03 0.00 0.00 54.13 56.71 1jig s LEU 70 Cb -0.29 -3.62 0.47 0.00 0.03 0.00 0.00 46.19 42.79 1jig s LEU 70 CO 0.36 -0.95 1.14 0.00 0.23 0.00 0.00 176.35 177.13 1jig n ALA 71 N 2.95 2.62 -2.99 4.21 0.00 -1.26 -4.93 120.51 121.11 1jig n ALA 71 Ca 0.12 -2.65 -0.10 0.00 0.00 0.00 0.00 53.44 50.81 1jig n ALA 71 Cb 0.36 -0.79 -0.11 0.00 0.00 0.00 0.00 19.45 18.91 1jig n ALA 71 CO 0.00 0.00 0.00 0.95 0.00 0.00 0.00 177.50 178.45 1jig s THR 72 N -2.34 0.09 0.25 0.00 -4.23 -1.26 -5.04 115.64 103.11 1jig s THR 72 Ca 0.31 -0.77 -0.04 0.00 -1.18 0.00 0.00 61.69 60.01 1jig s THR 72 Cb 0.35 -0.27 0.14 0.00 1.34 0.00 0.00 72.50 74.06 1jig s THR 72 CO -0.09 -0.42 1.78 -0.03 -0.54 0.00 0.00 174.62 175.32 1jig h MET 73 N 4.75 0.95 -0.94 3.99 4.05 -1.99 -1.77 114.93 123.97 1jig h MET 73 Ca -0.31 -0.21 0.05 0.00 -0.28 0.00 0.00 59.70 58.95 1jig h MET 73 Cb 1.21 -0.13 -0.06 0.00 -0.80 0.00 0.00 31.60 31.81 1jig h MET 73 CO 0.42 0.85 0.62 -0.22 0.23 0.00 0.00 176.91 178.81 1jig h LYS 74 N 0.91 1.10 -0.01 0.39 3.64 -1.99 -1.37 116.57 119.24 1jig h LYS 74 Ca 0.19 -0.07 -0.21 0.00 -1.27 0.00 0.00 60.65 59.30 1jig h LYS 74 Cb 0.34 -0.25 -0.00 0.00 -0.41 0.00 0.00 32.23 31.90 1jig h LYS 74 CO 0.00 0.73 -0.88 0.93 -2.27 0.00 0.00 179.45 177.96 1jig h GLU 75 N 1.14 0.34 -0.46 1.90 4.39 -1.85 -2.62 114.58 117.40 1jig h GLU 75 Ca 0.39 -0.35 -0.04 0.00 0.34 0.00 0.00 59.36 59.70 1jig h GLU 75 Cb 0.10 0.09 -0.02 0.00 -0.10 0.00 0.00 28.75 28.83 1jig h GLU 75 CO -0.14 1.03 0.13 1.88 -1.16 0.00 0.00 179.01 180.75 1jig h TYR 76 N 0.20 0.76 -0.22 4.33 0.05 -0.79 -1.10 116.97 120.19 1jig h TYR 76 Ca -0.06 -0.08 -0.07 0.00 0.05 0.00 0.00 58.73 58.57 1jig h TYR 76 Cb 1.50 -0.22 -0.01 0.00 1.01 0.00 0.00 36.73 39.01 1jig h TYR 76 CO 0.05 0.69 -0.17 -0.07 -1.05 0.00 0.00 178.16 177.60 1jig h LEU 77 N 0.61 0.36 0.00 3.88 3.38 -1.30 0.30 115.31 122.55 1jig h LEU 77 Ca 0.15 -0.10 0.00 0.00 0.09 0.00 0.00 57.88 58.02 1jig h LEU 77 Cb 0.30 -0.10 0.00 0.00 0.09 0.00 0.00 40.66 40.95 1jig h LEU 77 CO -0.00 0.56 -0.15 0.00 0.09 0.00 0.00 178.44 178.93 1jig n ALA 78 N -2.48 2.56 -0.04 1.53 0.00 -0.99 -4.28 120.51 116.80 1jig n ALA 78 Ca -0.00 -0.13 -0.05 0.00 0.00 0.00 0.00 53.44 53.26 1jig n ALA 78 Cb 0.33 -1.38 -0.05 0.00 0.00 0.00 0.00 19.45 18.35 1jig n ALA 78 CO 0.00 0.00 0.00 0.25 0.00 0.00 0.00 177.50 177.75 1jig n THR 79 N -1.85 0.52 -1.80 0.00 -2.24 -0.44 -5.05 114.28 103.42 1jig n THR 79 Ca 0.06 -0.24 -0.35 0.00 -2.27 0.00 0.00 64.05 61.24 1jig n THR 79 Cb 0.38 -0.82 0.06 0.00 -2.10 0.00 0.00 70.33 67.85 1jig n THR 79 CO 0.00 0.00 0.00 -0.94 -0.57 0.00 0.00 175.07 173.56 1jig s SER 80 N -4.54 4.82 0.00 3.42 1.04 0.99 -4.93 113.70 114.51 1jig s SER 80 Ca -0.09 2.40 0.19 0.00 0.48 0.00 0.00 55.95 58.93 1jig s SER 80 Cb 0.03 -2.60 0.29 0.00 0.10 0.00 0.00 66.02 63.84 1jig s SER 80 CO 0.24 -1.84 1.23 -1.54 0.98 0.00 0.00 173.24 172.31 1jig n SER 81 N -1.99 2.98 -4.73 7.02 3.41 -1.26 -4.94 113.62 114.11 1jig n SER 81 Ca 0.14 -1.88 -0.37 0.00 -0.26 0.00 0.00 58.87 56.50 1jig n SER 81 Cb 0.50 -0.15 -0.07 0.00 -0.26 0.00 0.00 64.21 64.23 1jig n SER 81 CO 0.00 0.00 0.00 0.68 -0.16 0.00 0.00 175.04 175.56 1jig s VAL 82 N -1.39 5.29 0.29 -3.33 -7.23 -1.26 -5.07 120.40 107.71 1jig s VAL 82 Ca 0.29 0.60 -0.28 0.00 -1.81 0.00 0.00 61.98 60.78 1jig s VAL 82 Cb 0.18 -3.66 -0.09 0.00 0.56 0.00 0.00 36.38 33.37 1jig s VAL 82 CO 0.25 0.38 1.03 0.54 -0.31 0.00 0.00 175.10 176.99 1jig s ASN 83 N 0.48 7.31 0.65 4.85 6.03 -1.26 -5.01 114.94 128.00 1jig s ASN 83 Ca 0.18 2.10 -0.12 0.00 -1.03 0.00 0.00 52.86 53.98 1jig s ASN 83 Cb -0.13 -2.61 -0.02 0.00 -3.03 0.00 0.00 41.25 35.46 1jig s ASN 83 CO 0.05 -0.10 1.05 -1.61 -2.03 0.00 0.00 177.10 174.46 1jig s GLU 84 N -1.59 3.19 0.52 3.55 2.02 -1.26 -4.99 118.70 120.14 1jig s GLU 84 Ca 0.46 0.98 -0.22 0.00 0.02 0.00 0.00 54.97 56.20 1jig s GLU 84 Cb -0.27 -2.02 -0.06 0.00 0.10 0.00 0.00 34.13 31.88 1jig s GLU 84 CO 0.35 -0.90 1.35 0.20 0.02 0.00 0.00 175.26 176.27 1jig s GLY 85 N -3.58 2.88 0.01 -1.39 0.00 -1.26 -4.91 107.32 99.07 1jig s GLY 85 Ca 0.59 1.31 0.22 0.00 0.00 0.00 0.00 44.72 46.84 1jig s GLY 85 CO 0.49 1.84 0.98 -0.37 0.00 0.00 0.00 173.10 176.04 1jig n THR 86 N -0.84 0.03 -3.39 0.90 5.66 -1.26 -5.01 114.28 110.37 1jig n THR 86 Ca 0.09 -0.09 -0.21 0.00 -3.05 0.00 0.00 64.05 60.79 1jig n THR 86 Cb 0.45 0.63 0.01 0.00 -1.55 0.00 0.00 70.33 69.88 1jig n THR 86 CO 0.00 0.00 0.00 -1.54 -3.05 0.00 0.00 175.07 170.48 1jig n SER 87 N -1.65 -6.21 0.00 1.09 3.41 -1.26 -4.84 113.62 104.16 1jig n SER 87 Ca 0.03 -0.27 0.00 0.00 -0.26 0.00 0.00 58.87 58.37 1jig n SER 87 Cb 0.37 -3.09 0.00 0.00 -0.26 0.00 0.00 64.21 61.23 1jig n SER 87 CO 0.00 0.00 0.00 1.17 -0.16 0.00 0.00 175.04 176.05 1jig n LYS 88 N -1.30 0.00 -1.94 4.33 4.81 -1.26 -5.15 118.16 117.64 1jig n LYS 88 Ca -0.11 0.00 -0.32 0.00 -0.87 0.00 0.00 58.31 57.01 1jig n LYS 88 Cb 0.61 0.00 0.02 0.00 0.02 0.00 0.00 35.03 35.68 1jig n LYS 88 CO 0.00 0.00 0.00 -1.83 1.17 0.00 0.00 177.40 176.74 1jig s GLU 89 N 0.00 3.22 0.91 1.64 1.03 -1.26 -5.06 118.70 119.19 1jig s GLU 89 Ca 0.00 1.16 -0.14 0.00 0.03 0.00 0.00 54.97 56.02 1jig s GLU 89 Cb 0.00 -2.02 0.15 0.00 -0.80 0.00 0.00 34.13 31.46 1jig s GLU 89 CO 0.00 -0.89 1.24 -1.54 -1.33 0.00 0.00 175.26 172.74 1jig s SER 90 N -2.97 3.55 0.27 0.83 1.04 -1.26 -4.80 113.70 110.36 1jig s SER 90 Ca 0.63 0.56 -0.03 0.00 0.48 0.00 0.00 55.95 57.59 1jig s SER 90 Cb -0.16 -0.84 0.40 0.00 0.10 0.00 0.00 66.02 65.52 1jig s SER 90 CO 0.40 -2.49 1.90 0.00 0.98 0.00 0.00 173.24 174.03 1jig h ALA 91 N -1.46 1.39 -0.27 5.32 0.00 -1.93 -0.99 119.26 121.31 1jig h ALA 91 Ca -0.46 -0.03 -0.00 0.00 0.00 0.00 0.00 54.91 54.42 1jig h ALA 91 Cb 1.28 -0.32 -0.01 0.00 0.00 0.00 0.00 17.79 18.74 1jig h ALA 91 CO 0.51 0.48 0.15 1.49 0.00 0.00 0.00 179.25 181.88 1jig h GLU 92 N 1.20 0.37 -0.82 0.00 4.81 -1.94 -2.23 114.58 115.97 1jig h GLU 92 Ca 0.42 -0.04 -0.03 0.00 -0.13 0.00 0.00 59.36 59.57 1jig h GLU 92 Cb 0.11 -0.07 -0.04 0.00 0.63 0.00 0.00 28.75 29.38 1jig h GLU 92 CO -0.15 0.32 0.38 0.93 -0.73 0.00 0.00 179.01 179.76 1jig h GLU 93 N 0.33 1.18 -0.24 1.92 4.39 -1.74 -1.16 114.58 119.26 1jig h GLU 93 Ca 0.10 -0.18 -0.01 0.00 0.34 0.00 0.00 59.36 59.61 1jig h GLU 93 Cb 0.05 -0.21 -0.01 0.00 -0.10 0.00 0.00 28.75 28.48 1jig h GLU 93 CO -0.02 0.92 0.13 0.52 -1.16 0.00 0.00 179.01 179.40 1jig h MET 94 N 1.16 0.34 -0.37 2.33 2.86 -0.99 0.14 114.93 120.41 1jig h MET 94 Ca 0.28 -0.04 -0.04 0.00 -2.06 0.00 0.00 59.70 57.84 1jig h MET 94 Cb 0.13 -0.06 -0.01 0.00 0.06 0.00 0.00 31.60 31.71 1jig h MET 94 CO -0.03 0.32 0.08 -0.39 1.06 0.00 0.00 176.91 177.95 1jig h VAL 95 N 0.27 1.23 -0.85 -2.22 -1.51 -1.22 -1.23 116.25 110.71 1jig h VAL 95 Ca 0.08 -0.79 -0.02 0.00 -1.23 0.00 0.00 66.70 64.74 1jig h VAL 95 Cb 0.08 1.04 -0.04 0.00 -2.13 0.00 0.00 31.29 30.24 1jig h VAL 95 CO -0.01 0.27 0.45 1.56 -1.23 0.00 0.00 177.57 178.61 1jig h GLN 96 N 0.45 1.20 -0.72 5.19 1.08 -1.08 -0.64 115.11 120.59 1jig h GLN 96 Ca 0.12 -0.15 -0.03 0.00 -1.45 0.00 0.00 58.65 57.13 1jig h GLN 96 Cb 0.32 -0.23 -0.03 0.00 -0.05 0.00 0.00 27.48 27.49 1jig h GLN 96 CO 0.00 0.90 0.34 1.15 -0.95 0.00 0.00 178.83 180.27 1jig h THR 97 N 1.20 1.24 -0.45 -0.54 2.02 -0.50 -0.76 112.91 115.11 1jig h THR 97 Ca 0.30 -0.67 -0.11 0.00 0.77 0.00 0.00 66.41 66.70 1jig h THR 97 Cb 0.06 0.34 -0.02 0.00 -1.74 0.00 0.00 68.15 66.80 1jig h THR 97 CO -0.04 0.28 -0.15 -0.07 0.37 0.00 0.00 175.52 175.91 1jig h LEU 98 N 1.01 0.86 -0.53 2.58 4.07 -0.69 0.43 115.31 123.04 1jig h LEU 98 Ca 0.25 -0.28 -0.01 0.00 0.08 0.00 0.00 57.88 57.91 1jig h LEU 98 Cb 0.12 -0.23 -0.02 0.00 1.08 0.00 0.00 40.66 41.60 1jig h LEU 98 CO -0.03 1.01 0.30 0.58 -1.08 0.00 0.00 178.44 179.21 1jig h VAL 99 N 0.76 1.17 -0.32 1.22 2.07 -0.75 0.40 116.25 120.81 1jig h VAL 99 Ca 0.12 -0.43 -0.02 0.00 0.82 0.00 0.00 66.70 67.18 1jig h VAL 99 Cb 0.67 0.50 -0.01 0.00 -1.52 0.00 0.00 31.29 30.93 1jig h VAL 99 CO 0.05 0.18 0.10 0.78 0.02 0.00 0.00 177.57 178.71 1jig h ASN 100 N 0.70 0.46 -0.15 0.57 -0.26 -0.65 0.96 115.58 117.20 1jig h ASN 100 Ca 0.19 -0.20 -0.01 0.00 -0.56 0.00 0.00 56.30 55.72 1jig h ASN 100 Cb 0.03 -0.12 -0.01 0.00 -1.06 0.00 0.00 38.32 37.17 1jig h ASN 100 CO -0.03 0.53 0.04 0.44 -1.06 0.00 0.00 177.43 177.35 1jig h ASP 101 N 0.36 0.22 -0.69 5.81 3.32 0.20 -0.96 116.42 124.68 1jig h ASP 101 Ca 0.10 -0.22 -0.02 0.00 0.02 0.00 0.00 57.03 56.92 1jig h ASP 101 Cb 0.23 -0.06 -0.03 0.00 0.22 0.00 0.00 39.33 39.69 1jig h ASP 101 CO -0.00 0.38 0.34 1.88 -1.72 0.00 0.00 179.24 180.12 1jig h TYR 102 N 0.05 0.98 -0.63 4.55 0.05 -0.17 -1.12 116.97 120.68 1jig h TYR 102 Ca 0.05 -0.04 0.04 0.00 0.05 0.00 0.00 58.73 58.82 1jig h TYR 102 Cb 0.24 -0.31 -0.05 0.00 1.01 0.00 0.00 36.73 37.63 1jig h TYR 102 CO 0.00 0.72 0.37 0.77 -1.05 0.00 0.00 178.16 178.98 1jig h SER 103 N 0.96 0.59 -0.55 3.88 0.02 -0.62 0.28 113.55 118.11 1jig h SER 103 Ca 0.24 0.01 -0.08 0.00 -0.84 0.00 0.00 61.79 61.12 1jig h SER 103 Cb 0.10 -0.11 -0.02 0.00 0.14 0.00 0.00 62.40 62.51 1jig h SER 103 CO -0.03 0.40 0.02 0.00 -1.14 0.00 0.00 176.83 176.07 1jig h ALA 104 N 1.30 0.73 -0.52 3.77 0.00 -0.84 -2.18 119.26 121.52 1jig h ALA 104 Ca 0.27 -0.29 -0.06 0.00 0.00 0.00 0.00 54.91 54.82 1jig h ALA 104 Cb 0.08 -0.20 -0.02 0.00 0.00 0.00 0.00 17.79 17.65 1jig h ALA 104 CO -0.13 0.54 0.06 -0.07 0.00 0.00 0.00 179.25 179.65 1jig h LEU 105 N 0.83 0.79 -0.57 0.00 3.38 -0.64 -0.78 115.31 118.31 1jig h LEU 105 Ca 0.16 -0.17 0.04 0.00 0.09 0.00 0.00 57.88 57.99 1jig h LEU 105 Cb 0.51 -0.21 -0.04 0.00 0.09 0.00 0.00 40.66 41.01 1jig h LEU 105 CO 0.02 0.82 0.33 0.40 0.09 0.00 0.00 178.44 180.11 1jig h ILE 106 N 0.79 1.03 -0.43 1.22 1.08 -0.08 0.20 117.51 121.31 1jig h ILE 106 Ca 0.16 -0.22 -0.06 0.00 -0.39 0.00 0.00 64.86 64.35 1jig h ILE 106 Cb 0.38 0.32 -0.02 0.00 -3.07 0.00 0.00 36.82 34.44 1jig h ILE 106 CO 0.01 0.12 0.02 1.56 -0.69 0.00 0.00 178.15 179.17 1jig h GLN 107 N 0.65 0.69 -0.36 2.37 1.08 -0.75 -1.43 115.11 117.36 1jig h GLN 107 Ca 0.24 -0.16 -0.12 0.00 -1.45 0.00 0.00 58.65 57.16 1jig h GLN 107 Cb 0.07 -0.09 -0.01 0.00 -0.05 0.00 0.00 27.48 27.40 1jig h GLN 107 CO -0.12 0.69 -0.23 0.93 -0.95 0.00 0.00 178.83 179.15 1jig h GLU 108 N 0.65 0.79 -0.66 1.46 4.39 -0.38 -2.80 114.58 118.04 1jig h GLU 108 Ca 0.14 -0.37 -0.01 0.00 0.34 0.00 0.00 59.36 59.45 1jig h GLU 108 Cb 0.38 -0.01 -0.03 0.00 -0.10 0.00 0.00 28.75 28.99 1jig h GLU 108 CO 0.01 1.00 0.36 -0.07 -1.16 0.00 0.00 179.01 179.15 1jig h LEU 109 N 0.58 0.82 -0.30 1.33 -0.00 -0.31 0.16 115.31 117.60 1jig h LEU 109 Ca 0.07 -0.09 0.05 0.00 -0.00 0.00 0.00 57.88 57.91 1jig h LEU 109 Cb 0.79 -0.21 -0.04 0.00 -0.00 0.00 0.00 40.66 41.20 1jig h LEU 109 CO 0.06 0.68 0.03 0.11 -0.00 0.00 0.00 178.44 179.32 1jig h LYS 110 N 0.90 0.12 -0.43 1.13 1.57 -1.20 0.34 116.57 119.00 1jig h LYS 110 Ca 0.23 -0.01 -0.06 0.00 -1.87 0.00 0.00 60.65 58.94 1jig h LYS 110 Cb 0.04 -0.03 -0.02 0.00 0.08 0.00 0.00 32.23 32.30 1jig h LYS 110 CO -0.04 0.08 0.02 0.93 -0.57 0.00 0.00 179.45 179.87 1jig h GLU 111 N 0.12 0.75 -0.68 3.15 5.08 -1.22 -2.50 114.58 119.29 1jig h GLU 111 Ca 0.14 -0.23 0.04 0.00 -1.00 0.00 0.00 59.36 58.31 1jig h GLU 111 Cb 0.17 -0.07 -0.04 0.00 0.50 0.00 0.00 28.75 29.31 1jig h GLU 111 CO -0.21 0.81 0.45 0.78 -1.00 0.00 0.00 179.01 179.84 1jig h GLY 112 N 0.59 0.91 2.00 -3.84 0.00 -0.02 0.53 103.07 103.25 1jig h GLY 112 Ca 0.12 -0.31 -0.09 0.00 0.00 0.00 0.00 47.33 47.06 1jig h GLY 112 CO 0.02 0.25 -0.42 -0.33 0.00 0.00 0.00 176.54 176.06 1jig h MET 113 N 0.77 0.00 0.04 4.80 2.86 -0.11 -2.18 114.93 121.11 1jig h MET 113 Ca 0.28 0.00 -0.00 0.00 -2.06 0.00 0.00 59.70 57.92 1jig h MET 113 Cb 0.14 0.00 0.00 0.00 0.06 0.00 0.00 31.60 31.80 1jig h MET 113 CO -0.08 0.42 -0.02 0.93 1.06 0.00 0.00 176.91 179.22 1jig h GLU 114 N 0.00 -0.05 -0.29 1.72 4.39 -0.49 -1.60 114.58 118.26 1jig h GLU 114 Ca -0.00 0.00 0.02 0.00 0.34 0.00 0.00 59.36 59.72 1jig h GLU 114 Cb 0.93 0.01 -0.03 0.00 -0.10 0.00 0.00 28.75 29.57 1jig h GLU 114 CO 0.05 0.22 0.13 0.28 -1.16 0.00 0.00 179.01 178.54 1jig h VAL 115 N -0.32 0.96 -0.82 3.13 2.07 -1.19 -0.44 116.25 119.64 1jig h VAL 115 Ca -0.01 -0.09 -0.03 0.00 0.82 0.00 0.00 66.70 67.39 1jig h VAL 115 Cb 0.30 0.67 -0.04 0.00 -1.52 0.00 0.00 31.29 30.69 1jig h VAL 115 CO 0.01 0.05 0.40 0.00 0.02 0.00 0.00 177.57 178.05 1jig h ALA 116 N 1.16 1.05 -0.61 1.67 0.00 -1.40 -2.20 119.26 118.94 1jig h ALA 116 Ca 0.12 -0.15 -0.05 0.00 0.00 0.00 0.00 54.91 54.83 1jig h ALA 116 Cb 0.06 -0.32 -0.03 0.00 0.00 0.00 0.00 17.79 17.50 1jig h ALA 116 CO -0.10 0.61 0.18 0.78 0.00 0.00 0.00 179.25 180.72 1jig h GLY 117 N 1.15 1.02 1.88 0.00 0.00 -0.80 0.16 103.07 106.48 1jig h GLY 117 Ca 0.28 -0.61 0.00 0.00 0.00 0.00 0.00 47.33 47.00 1jig h GLY 117 CO -0.04 0.57 0.00 1.18 0.00 0.00 0.00 176.54 178.25 1jig n GLU 118 N -4.39 0.08 0.00 4.80 1.02 -0.22 -1.84 120.64 120.10 1jig n GLU 118 Ca 0.03 0.14 0.11 0.00 -0.02 0.00 0.00 57.16 57.42 1jig n GLU 118 Cb 0.21 -1.50 0.07 0.00 -0.02 0.00 0.00 31.44 30.21 1jig n GLU 118 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 1jig n ALA 119 N -1.44 2.62 -2.13 0.62 0.00 -0.85 -2.89 120.51 116.44 1jig n ALA 119 Ca 0.06 -0.66 -0.08 0.00 0.00 0.00 0.00 53.44 52.76 1jig n ALA 119 Cb 0.21 -0.72 -0.00 0.00 0.00 0.00 0.00 19.45 18.94 1jig n ALA 119 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1jig n GLY 120 N 1.23 0.05 3.16 0.00 0.00 -0.76 -4.87 105.19 103.99 1jig n GLY 120 Ca 0.12 -0.54 -0.38 0.00 0.00 0.00 0.00 46.02 45.21 1jig n GLY 120 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 1jig s ASP 121 N -2.63 6.16 0.25 1.61 -1.08 0.52 -4.91 116.67 116.58 1jig s ASP 121 Ca 0.00 -3.49 -0.04 0.00 -0.52 0.00 0.00 52.55 48.51 1jig s ASP 121 Cb 0.00 -1.97 0.29 0.00 -1.46 0.00 0.00 42.92 39.77 1jig s ASP 121 CO 0.00 -0.26 1.76 0.00 0.52 0.00 0.00 175.17 177.19 1jig h ALA 122 N 6.42 1.08 -0.06 3.66 0.00 -1.93 -2.37 119.26 126.05 1jig h ALA 122 Ca 0.13 -0.25 -0.01 0.00 0.00 0.00 0.00 54.91 54.78 1jig h ALA 122 Cb 0.86 -0.22 -0.00 0.00 0.00 0.00 0.00 17.79 18.43 1jig h ALA 122 CO 0.85 0.59 0.01 1.79 0.00 0.00 0.00 179.25 182.49 1jig h THR 123 N 0.84 1.21 -0.68 0.00 1.35 -1.96 -0.61 112.91 113.06 1jig h THR 123 Ca 0.17 -0.64 -0.05 0.00 -0.55 0.00 0.00 66.41 65.35 1jig h THR 123 Cb 0.40 1.53 -0.03 0.00 -1.73 0.00 0.00 68.15 68.32 1jig h THR 123 CO 0.01 0.18 0.23 0.77 -0.25 0.00 0.00 175.52 176.46 1jig h SER 124 N -0.14 0.95 -0.61 5.36 4.64 -1.96 -0.85 113.55 120.94 1jig h SER 124 Ca 0.02 -0.16 0.02 0.00 -0.47 0.00 0.00 61.79 61.20 1jig h SER 124 Cb 0.27 -0.25 -0.03 0.00 -0.31 0.00 0.00 62.40 62.08 1jig h SER 124 CO 0.00 0.87 0.39 0.00 -0.87 0.00 0.00 176.83 177.22 1jig h ALA 125 N 1.25 0.78 -0.54 5.18 0.00 -1.27 -1.81 119.26 122.85 1jig h ALA 125 Ca 0.22 -0.03 -0.08 0.00 0.00 0.00 0.00 54.91 55.02 1jig h ALA 125 Cb 0.25 -0.22 -0.02 0.00 0.00 0.00 0.00 17.79 17.81 1jig h ALA 125 CO -0.01 0.16 0.01 0.22 0.00 0.00 0.00 179.25 179.62 1jig h ASP 126 N 0.78 0.88 -0.07 0.00 1.82 -0.53 -0.49 116.42 118.80 1jig h ASP 126 Ca 0.23 -0.22 -0.00 0.00 -0.39 0.00 0.00 57.03 56.65 1jig h ASP 126 Cb -0.04 -0.23 -0.00 0.00 0.68 0.00 0.00 39.33 39.73 1jig h ASP 126 CO -0.07 0.93 0.03 -0.03 -1.61 0.00 0.00 179.24 178.49 1jig h MET 127 N 0.84 0.09 -0.91 0.28 4.05 -0.79 -1.08 114.93 117.41 1jig h MET 127 Ca 0.16 -0.01 0.01 0.00 -0.28 0.00 0.00 59.70 59.57 1jig h MET 127 Cb 0.49 -0.02 -0.05 0.00 -0.80 0.00 0.00 31.60 31.23 1jig h MET 127 CO 0.02 0.17 0.60 -0.07 0.23 0.00 0.00 176.91 177.87 1jig h LEU 128 N -0.01 1.04 -0.41 3.39 4.07 -1.18 -2.49 115.31 119.71 1jig h LEU 128 Ca 0.02 -0.03 -0.00 0.00 0.08 0.00 0.00 57.88 57.95 1jig h LEU 128 Cb 0.11 -0.26 -0.02 0.00 1.08 0.00 0.00 40.66 41.57 1jig h LEU 128 CO -0.00 0.76 0.25 0.25 -1.08 0.00 0.00 178.44 178.62 1jig h LEU 129 N 1.23 0.49 -1.12 1.67 5.85 -0.68 -1.78 115.31 120.98 1jig h LEU 129 Ca 0.33 -0.05 0.14 0.00 0.84 0.00 0.00 57.88 59.15 1jig h LEU 129 Cb -0.14 -0.12 -0.08 0.00 0.37 0.00 0.00 40.66 40.68 1jig h LEU 129 CO -0.07 0.39 0.61 0.00 -0.34 0.00 0.00 178.44 179.03 1jig h ALA 130 N 1.12 1.67 -0.11 1.25 0.00 -0.74 0.17 119.26 122.62 1jig h ALA 130 Ca 0.15 0.03 -0.17 0.00 0.00 0.00 0.00 54.91 54.92 1jig h ALA 130 Cb -0.01 -0.15 0.01 0.00 0.00 0.00 0.00 17.79 17.63 1jig h ALA 130 CO -0.03 0.05 -0.58 0.97 0.00 0.00 0.00 179.25 179.67 1jig h ILE 131 N 0.84 1.35 -0.58 0.00 6.09 -1.34 -3.06 117.51 120.79 1jig h ILE 131 Ca 0.50 -1.88 0.09 0.00 -1.37 0.00 0.00 64.86 62.20 1jig h ILE 131 Cb 0.66 2.17 -0.07 0.00 0.47 0.00 0.00 36.82 40.06 1jig h ILE 131 CO -0.27 0.57 0.18 -0.74 -3.07 0.00 0.00 178.15 174.83 1jig h HIS 132 N 0.20 0.32 -0.85 2.19 2.76 -0.31 0.84 115.15 120.29 1jig h HIS 132 Ca -0.04 0.03 0.02 0.00 -2.20 0.00 0.00 60.37 58.17 1jig h HIS 132 Cb 1.22 -0.05 -0.04 0.00 1.55 0.00 0.00 27.41 30.09 1jig h HIS 132 CO 0.11 0.06 0.56 1.79 -1.30 0.00 0.00 177.93 179.15 1jig h THR 133 N 0.35 1.19 -0.12 6.26 1.35 -0.75 -1.71 112.91 119.49 1jig h THR 133 Ca 0.30 -0.39 -0.17 0.00 -0.55 0.00 0.00 66.41 65.60 1jig h THR 133 Cb 0.38 -0.03 0.01 0.00 -1.73 0.00 0.00 68.15 66.78 1jig h THR 133 CO -0.32 0.21 -0.58 0.71 -0.25 0.00 0.00 175.52 175.28 1jig h THR 134 N 1.13 1.34 -0.74 6.82 1.35 -1.16 -3.01 112.91 118.64 1jig h THR 134 Ca 0.32 -1.87 0.00 0.00 -0.55 0.00 0.00 66.41 64.32 1jig h THR 134 Cb -0.09 2.13 -0.04 0.00 -1.73 0.00 0.00 68.15 68.42 1jig h THR 134 CO -0.08 0.57 0.47 -0.07 -0.25 0.00 0.00 175.52 176.16 1jig h LEU 135 N 0.25 0.87 -1.27 3.87 3.38 -0.71 0.54 115.31 122.24 1jig h LEU 135 Ca -0.04 -0.03 -0.06 0.00 0.09 0.00 0.00 57.88 57.84 1jig h LEU 135 Cb 1.22 -0.22 -0.01 0.00 0.09 0.00 0.00 40.66 41.74 1jig h LEU 135 CO 0.12 0.65 -0.16 -0.33 0.09 0.00 0.00 178.44 178.81 1jig h GLU 136 N 1.01 0.30 -0.28 1.13 5.08 -1.32 0.86 114.58 121.36 1jig h GLU 136 Ca 0.27 -0.08 -0.11 0.00 -1.00 0.00 0.00 59.36 58.44 1jig h GLU 136 Cb -0.08 -0.04 -0.00 0.00 0.50 0.00 0.00 28.75 29.13 1jig h GLU 136 CO -0.06 0.46 -0.26 1.96 -1.00 0.00 0.00 179.01 180.12 1jig h GLN 137 N 0.28 0.67 -0.42 2.33 1.08 -0.93 -2.82 115.11 115.30 1jig h GLN 137 Ca 0.05 -0.35 0.01 0.00 -1.45 0.00 0.00 58.65 56.92 1jig h GLN 137 Cb 0.46 0.01 -0.03 0.00 -0.05 0.00 0.00 27.48 27.87 1jig h GLN 137 CO 0.03 0.95 0.25 0.45 -0.95 0.00 0.00 178.83 179.57 1jig h HIS 138 N 0.40 0.48 -1.00 2.96 3.86 -0.29 -2.53 115.15 119.02 1jig h HIS 138 Ca 0.05 0.01 0.02 0.00 -1.16 0.00 0.00 60.37 59.29 1jig h HIS 138 Cb 0.83 -0.16 -0.05 0.00 1.06 0.00 0.00 27.41 29.09 1jig h HIS 138 CO 0.07 0.28 0.66 -0.39 0.86 0.00 0.00 177.93 179.42 1jig h VAL 139 N 0.52 1.23 0.15 2.45 -1.51 -0.80 -0.13 116.25 118.16 1jig h VAL 139 Ca 0.16 -0.46 -0.01 0.00 -1.23 0.00 0.00 66.70 65.17 1jig h VAL 139 Cb -0.01 -0.22 0.00 0.00 -2.13 0.00 0.00 31.29 28.93 1jig h VAL 139 CO -0.06 0.24 -0.07 -0.25 -1.23 0.00 0.00 177.57 176.20 1jig h TRP 140 N 1.33 -0.19 -0.35 5.19 7.01 -1.23 0.12 115.95 127.82 1jig h TRP 140 Ca 0.38 -0.00 0.00 0.00 2.11 0.00 0.00 58.89 61.38 1jig h TRP 140 Cb -0.11 0.06 -0.02 0.00 -2.10 0.00 0.00 29.16 27.00 1jig h TRP 140 CO -0.00 -0.02 0.23 0.52 -2.79 0.00 0.00 178.44 176.38 1jig h MET 141 N -0.32 0.47 -0.45 2.65 0.00 -1.20 0.12 114.93 116.19 1jig h MET 141 Ca -0.02 -0.03 -0.08 0.00 0.00 0.00 0.00 59.70 59.57 1jig h MET 141 Cb 0.25 -0.10 -0.02 0.00 0.00 0.00 0.00 31.60 31.73 1jig h MET 141 CO 0.03 0.32 -0.06 -0.07 0.00 0.00 0.00 176.91 177.13 1jig h LEU 142 N 0.48 0.76 -0.56 1.22 -0.00 -0.97 -0.22 115.31 116.02 1jig h LEU 142 Ca 0.13 -0.20 -0.15 0.00 -0.00 0.00 0.00 57.88 57.65 1jig h LEU 142 Cb -0.05 -0.20 -0.01 0.00 -0.00 0.00 0.00 40.66 40.40 1jig h LEU 142 CO -0.03 0.86 -0.52 0.28 -0.00 0.00 0.00 178.44 179.03 1jig h SER 143 N 0.72 0.60 -0.41 -0.43 0.02 -0.73 -2.78 113.55 110.55 1jig h SER 143 Ca 0.13 -0.31 -0.01 0.00 -0.84 0.00 0.00 61.79 60.77 1jig h SER 143 Cb 0.52 -0.17 -0.02 0.00 0.14 0.00 0.00 62.40 62.87 1jig h SER 143 CO 0.03 1.01 0.23 0.00 -1.14 0.00 0.00 176.83 176.96 1jig h ALA 144 N 1.01 0.52 -0.68 3.77 0.00 -0.31 -2.70 119.26 120.88 1jig h ALA 144 Ca 0.01 -0.07 0.11 0.00 0.00 0.00 0.00 54.91 54.96 1jig h ALA 144 Cb 1.05 -0.16 -0.08 0.00 0.00 0.00 0.00 17.79 18.60 1jig h ALA 144 CO 0.10 0.04 0.26 0.35 0.00 0.00 0.00 179.25 180.00 1jig h PHE 145 N 0.53 0.46 0.00 0.00 3.57 -0.87 0.38 116.94 121.01 1jig h PHE 145 Ca 0.14 0.03 0.00 0.00 3.53 0.00 0.00 57.97 61.68 1jig h PHE 145 Cb 0.04 -0.10 0.00 0.00 2.79 0.00 0.00 35.95 38.68 1jig h PHE 145 CO -0.03 0.09 0.00 1.28 -2.23 0.00 0.00 178.31 177.43 1jig n LEU 146 N -4.99 0.04 0.00 0.59 4.77 -1.03 -5.12 117.00 111.27 1jig n LEU 146 Ca 0.11 -0.02 0.00 0.00 -0.03 0.00 0.00 56.01 56.07 1jig n LEU 146 Cb 0.33 -0.02 0.00 0.00 -2.33 0.00 0.00 43.42 41.40 1jig n LEU 146 CO 0.21 0.01 0.00 1.17 -1.33 0.00 0.00 177.39 177.44