#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 2.31 0.39 0.44 -4.23 -1.26 -4.18 115.64 109.11 1jig s THR 3 Ca 0.00 -1.89 0.06 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 71.17 1jig s THR 3 CO 0.00 -0.07 2.03 0.07 -0.54 0.00 0.00 174.62 176.11 1jig h LYS 4 N 1.67 0.61 -0.39 3.99 2.10 -1.98 -1.26 116.57 121.31 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 -0.13 -0.02 0.00 -0.90 0.00 0.00 32.23 32.42 1jig h LYS 4 CO 0.72 0.42 -0.06 1.15 -2.00 0.00 0.00 179.45 179.68 1jig h THR 5 N 0.63 1.24 -0.63 0.07 2.02 -1.96 -0.05 112.91 114.23 1jig h THR 5 Ca 0.17 -1.03 -0.04 0.00 0.77 0.00 0.00 66.41 66.28 1jig h THR 5 Cb -0.04 1.01 -0.03 0.00 -1.74 0.00 0.00 68.15 67.35 1jig h THR 5 CO -0.03 0.35 0.23 0.78 0.37 0.00 0.00 175.52 177.22 1jig h ASN 6 N 0.62 0.89 -0.50 4.18 -0.26 -1.64 -1.18 115.58 117.69 1jig h ASN 6 Ca 0.12 -0.18 -0.11 0.00 -0.56 0.00 0.00 56.30 55.56 1jig h ASN 6 Cb 0.48 -0.23 -0.02 0.00 -1.06 0.00 0.00 38.32 37.50 1jig h ASN 6 CO 0.03 0.83 -0.11 0.58 -1.06 0.00 0.00 177.43 177.69 1jig h VAL 7 N 0.89 1.27 -0.99 2.81 2.07 -1.01 -1.62 116.25 119.66 1jig h VAL 7 Ca 0.21 -1.26 0.02 0.00 0.82 0.00 0.00 66.70 66.49 1jig h VAL 7 Cb 0.24 1.06 -0.05 0.00 -1.52 0.00 0.00 31.29 31.01 1jig h VAL 7 CO -0.01 0.44 0.66 0.58 0.02 0.00 0.00 177.57 179.25 1jig h VAL 8 N 0.81 1.22 -0.22 2.57 2.07 -0.73 0.17 116.25 122.14 1jig h VAL 8 Ca 0.13 -0.45 -0.03 0.00 0.82 0.00 0.00 66.70 67.17 1jig h VAL 8 Cb 0.67 -0.20 -0.01 0.00 -1.52 0.00 0.00 31.29 30.23 1jig h VAL 8 CO 0.05 0.24 0.02 -0.33 0.02 0.00 0.00 177.57 177.57 1jig h GLU 9 N 1.31 0.37 -0.92 1.57 4.39 -0.93 -0.66 114.58 119.71 1jig h GLU 9 Ca 0.38 -0.11 -0.00 0.00 0.34 0.00 0.00 59.36 59.97 1jig h GLU 9 Cb -0.09 -0.04 -0.04 0.00 -0.10 0.00 0.00 28.75 28.48 1jig h GLU 9 CO -0.10 0.53 0.57 -0.39 -1.16 0.00 0.00 179.01 178.46 1jig h VAL 10 N 0.15 1.25 -0.57 3.13 -1.51 -0.83 -1.73 116.25 116.15 1jig h VAL 10 Ca 0.06 -0.52 -0.08 0.00 -1.23 0.00 0.00 66.70 64.93 1jig h VAL 10 Cb 0.35 -0.06 -0.02 0.00 -2.13 0.00 0.00 31.29 29.43 1jig h VAL 10 CO 0.01 0.26 0.02 -0.07 -1.23 0.00 0.00 177.57 176.55 1jig h LEU 11 N 1.26 0.93 -0.92 4.19 4.07 -0.77 -2.90 115.31 121.17 1jig h LEU 11 Ca 0.33 -0.24 -0.11 0.00 0.08 0.00 0.00 57.88 57.94 1jig h LEU 11 Cb -0.07 -0.25 -0.01 0.00 1.08 0.00 0.00 40.66 41.40 1jig h LEU 11 CO -0.06 0.98 -0.49 0.78 -1.08 0.00 0.00 178.44 178.56 1jig h ASN 12 N 0.89 0.12 -0.32 -0.43 2.35 -0.50 -1.31 115.58 116.38 1jig h ASN 12 Ca 0.17 -0.06 -0.06 0.00 -0.55 0.00 0.00 56.30 55.80 1jig h ASN 12 Cb 0.49 -0.03 -0.02 0.00 0.05 0.00 0.00 38.32 38.81 1jig h ASN 12 CO 0.02 0.59 0.02 0.50 -1.65 0.00 0.00 177.43 176.92 1jig h LYS 13 N 0.09 0.66 0.01 0.81 3.64 -1.14 -0.80 116.57 119.83 1jig h LYS 13 Ca 0.00 -0.15 -0.19 0.00 -1.27 0.00 0.00 60.65 59.04 1jig h LYS 13 Cb 0.91 -0.09 -0.02 0.00 -0.41 0.00 0.00 32.23 32.62 1jig h LYS 13 CO 0.07 0.66 -0.87 1.96 -2.27 0.00 0.00 179.45 179.00 1jig h GLN 14 N 0.63 0.13 -0.30 1.90 1.08 -1.35 0.59 115.11 117.79 1jig h GLN 14 Ca 0.13 -0.15 -0.00 0.00 -1.45 0.00 0.00 58.65 57.18 1jig h GLN 14 Cb 0.36 0.04 -0.01 0.00 -0.05 0.00 0.00 27.48 27.82 1jig h GLN 14 CO 0.01 0.92 0.18 0.28 -0.95 0.00 0.00 178.83 179.28 1jig h VAL 15 N 0.07 1.10 0.04 -0.54 2.07 -0.69 0.13 116.25 118.43 1jig h VAL 15 Ca -0.03 -0.23 -0.00 0.00 0.82 0.00 0.00 66.70 67.26 1jig h VAL 15 Cb 1.51 0.71 0.00 0.00 -1.52 0.00 0.00 31.29 31.99 1jig h VAL 15 CO 0.13 0.10 -0.02 0.00 0.02 0.00 0.00 177.57 177.80 1jig h ALA 16 N 1.08 -0.06 -0.52 1.67 0.00 -1.02 -2.26 119.26 118.14 1jig h ALA 16 Ca 0.11 -0.05 0.06 0.00 0.00 0.00 0.00 54.91 55.03 1jig h ALA 16 Cb 0.00 0.02 -0.05 0.00 0.00 0.00 0.00 17.79 17.76 1jig h ALA 16 CO -0.02 -0.50 0.24 -0.91 0.00 0.00 0.00 179.25 178.06 1jig h ASN 17 N -0.13 0.31 1.14 0.00 2.35 -0.59 -1.70 115.58 116.96 1jig h ASN 17 Ca -0.01 0.04 0.00 0.00 -0.55 0.00 0.00 56.30 55.79 1jig h ASN 17 Cb 0.11 -0.01 0.00 0.00 0.05 0.00 0.00 38.32 38.47 1jig h ASN 17 CO 0.01 0.21 0.00 -0.50 -1.65 0.00 0.00 177.43 175.50 1jig h TRP 18 N 0.46 0.00 0.03 1.19 6.55 -0.65 0.35 115.95 123.88 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 0.19 0.00 0.01 0.00 -0.86 0.00 0.00 29.16 28.51 1jig h TRP 18 CO -0.12 0.00 -0.59 -0.91 -1.05 0.00 0.00 178.44 175.77 1jig h ASN 19 N 0.00 0.46 -0.61 -3.49 2.35 -0.81 -0.81 115.58 112.67 1jig h ASN 19 Ca 0.00 -0.81 -0.03 0.00 -0.55 0.00 0.00 56.30 54.90 1jig h ASN 19 Cb 0.57 -0.14 -0.03 0.00 0.05 0.00 0.00 38.32 38.77 1jig h ASN 19 CO 0.00 1.22 0.26 0.58 -1.65 0.00 0.00 177.43 177.84 1jig h VAL 20 N -0.24 1.22 -0.15 2.81 2.07 -1.02 -2.32 116.25 118.62 1jig h VAL 20 Ca -0.08 -0.70 -0.13 0.00 0.82 0.00 0.00 66.70 66.61 1jig h VAL 20 Cb 1.34 0.45 -0.01 0.00 -1.52 0.00 0.00 31.29 31.55 1jig h VAL 20 CO 0.11 0.28 -0.48 -0.07 0.02 0.00 0.00 177.57 177.43 1jig h LEU 21 N 0.93 0.43 -0.36 2.57 -0.00 -0.94 -1.00 115.31 116.92 1jig h LEU 21 Ca 0.22 -0.21 0.02 0.00 -0.00 0.00 0.00 57.88 57.91 1jig h LEU 21 Cb 0.17 -0.12 -0.03 0.00 -0.00 0.00 0.00 40.66 40.69 1jig h LEU 21 CO -0.02 0.84 0.20 0.22 -0.00 0.00 0.00 178.44 179.69 1jig h TYR 22 N 0.31 0.38 -0.20 1.13 5.03 -0.60 0.20 116.97 123.23 1jig h TYR 22 Ca 0.02 0.01 -0.04 0.00 2.58 0.00 0.00 58.73 61.30 1jig h TYR 22 Cb 0.97 -0.12 -0.01 0.00 1.55 0.00 0.00 36.73 39.12 1jig h TYR 22 CO 0.03 0.22 -0.05 0.28 -1.32 0.00 0.00 178.16 177.32 1jig h VAL 23 N 0.42 1.28 -0.78 1.81 2.07 -1.35 -2.55 116.25 117.15 1jig h VAL 23 Ca 0.15 -1.03 -0.00 0.00 0.82 0.00 0.00 66.70 66.64 1jig h VAL 23 Cb 0.02 1.54 -0.04 0.00 -1.52 0.00 0.00 31.29 31.29 1jig h VAL 23 CO -0.08 0.31 0.48 0.50 0.02 0.00 0.00 177.57 178.81 1jig h LYS 24 N 0.12 1.05 -0.14 1.57 3.64 -0.92 0.09 116.57 121.98 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 0.49 -0.23 -0.01 0.00 -0.41 0.00 0.00 32.23 32.08 1jig h LYS 24 CO 0.02 0.72 -0.40 -0.07 -2.27 0.00 0.00 179.45 177.46 1jig h LEU 25 N 1.07 0.32 -0.54 5.20 3.38 -0.57 -1.38 115.31 122.80 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 -0.07 -0.09 -0.02 0.00 0.09 0.00 0.00 40.66 40.58 1jig h LEU 25 CO -0.06 0.69 -0.07 0.45 0.09 0.00 0.00 178.44 179.54 1jig h HIS 26 N 0.26 1.11 -0.01 1.13 3.86 -0.84 -0.25 115.15 120.40 1jig h HIS 26 Ca 0.03 -0.22 0.03 0.00 -1.16 0.00 0.00 60.37 59.05 1jig h HIS 26 Cb 0.81 -0.28 -0.04 0.00 1.06 0.00 0.00 27.41 28.96 1jig h HIS 26 CO 0.02 1.03 -0.22 -0.97 0.86 0.00 0.00 177.93 178.64 1jig h ASN 27 N 0.88 -0.65 0.03 2.45 -0.00 -0.41 -0.14 115.58 117.74 1jig h ASN 27 Ca 0.14 0.09 -0.11 0.00 -0.00 0.00 0.00 56.30 56.43 1jig h ASN 27 Cb 0.63 0.27 -0.01 0.00 -0.00 0.00 0.00 38.32 39.22 1jig h ASN 27 CO 0.04 -0.29 -0.33 1.88 -0.00 0.00 0.00 177.43 178.74 1jig h TYR 28 N -0.34 0.48 -0.81 0.67 0.05 -1.20 0.25 116.97 116.07 1jig h TYR 28 Ca 0.06 -0.12 -0.02 0.00 0.05 0.00 0.00 58.73 58.71 1jig h TYR 28 Cb 0.43 -0.11 -0.04 0.00 1.01 0.00 0.00 36.73 38.02 1jig h TYR 28 CO -0.27 0.70 0.43 1.25 -1.05 0.00 0.00 178.16 179.22 1jig h HIS 29 N 0.36 1.13 0.20 4.88 -0.00 -0.51 -1.83 115.15 119.38 1jig h HIS 29 Ca 0.04 -0.03 -0.34 0.00 -0.00 0.00 0.00 60.37 60.04 1jig h HIS 29 Cb 0.76 -0.36 0.02 0.00 -0.00 0.00 0.00 27.41 27.83 1jig h HIS 29 CO 0.02 0.79 -1.62 -1.49 -0.00 0.00 0.00 177.93 175.63 1jig h TRP 30 N 1.14 0.78 -0.01 5.26 6.55 -0.72 -3.38 115.95 125.56 1jig h TRP 30 Ca 0.28 -0.57 0.00 0.00 0.95 0.00 0.00 58.89 59.56 1jig h TRP 30 Cb 0.06 -0.03 0.00 0.00 -0.86 0.00 0.00 29.16 28.33 1jig h TRP 30 CO 0.01 1.59 -0.12 0.66 -1.05 0.00 0.00 178.44 179.53 1jig n TYR 31 N -3.62 0.00 -2.02 0.49 4.01 0.05 -4.94 117.16 111.14 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 1.08 -0.05 -0.01 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 -2.23 2.52 0.25 -0.72 -7.23 -0.69 -4.97 120.40 107.34 1jig s VAL 32 Ca 0.31 0.49 -0.02 0.00 -1.81 0.00 0.00 61.98 60.96 1jig s VAL 32 Cb 0.20 -3.30 -0.03 0.00 0.56 0.00 0.00 36.38 33.82 1jig s VAL 32 CO 0.42 0.09 0.27 0.42 -0.31 0.00 0.00 175.10 175.99 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 -1.84 0.00 0.00 -1.18 0.00 0.00 61.69 59.22 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 1.90 0.09 3.99 0.00 -1.26 -4.49 105.19 105.02 1jig n GLY 34 Ca 0.02 -1.97 0.05 0.00 0.00 0.00 0.00 46.02 44.13 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 1.60 0.07 -1.01 1.61 -0.04 -1.26 -0.32 135.00 135.65 1jig n PRO 35 Ca 0.00 0.53 -0.11 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 31.89 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 0.24 0.54 8.25 -1.26 -4.62 115.22 118.81 1jig n HIS 36 Ca -0.01 -1.50 -0.16 0.00 -0.26 0.00 0.00 57.72 55.80 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 1.64 -0.53 -0.91 4.41 3.57 -0.90 -2.48 116.94 121.74 1jig h PHE 37 Ca 0.37 -0.01 0.05 0.00 3.53 0.00 0.00 57.97 61.91 1jig h PHE 37 Cb 2.33 0.18 -0.06 0.00 2.79 0.00 0.00 35.95 41.19 1jig h PHE 37 CO 1.29 -0.30 0.58 0.74 -2.23 0.00 0.00 178.31 178.40 1jig h PHE 38 N -0.64 1.08 0.86 0.41 0.04 -1.84 0.24 116.94 117.09 1jig h PHE 38 Ca -0.06 0.03 -0.04 0.00 2.80 0.00 0.00 57.97 60.70 1jig h PHE 38 Cb 0.48 -0.36 0.01 0.00 2.20 0.00 0.00 35.95 38.28 1jig h PHE 38 CO -0.03 0.59 -0.41 0.00 -0.60 0.00 0.00 178.31 177.85 1jig h THR 39 N 1.09 0.02 -0.29 -1.55 1.03 -1.88 -2.63 112.91 108.70 1jig h THR 39 Ca 0.38 -0.15 -0.02 0.00 -0.01 0.00 0.00 66.41 66.62 1jig h THR 39 Cb 0.09 0.02 -0.01 0.00 -1.07 0.00 0.00 68.15 67.18 1jig h THR 39 CO -0.15 0.00 0.11 -0.07 -0.01 0.00 0.00 175.52 175.40 1jig h LEU 40 N -1.30 0.40 -0.44 0.00 4.07 -1.36 0.22 115.31 116.90 1jig h LEU 40 Ca -0.12 -0.17 0.09 0.00 0.08 0.00 0.00 57.88 57.76 1jig h LEU 40 Cb 0.89 -0.10 -0.09 0.00 1.08 0.00 0.00 40.66 42.43 1jig h LEU 40 CO 0.19 0.46 -0.20 -0.74 -1.08 0.00 0.00 178.44 177.07 1jig h HIS 41 N 0.31 -0.51 -0.19 1.13 2.76 -0.61 0.33 115.15 118.38 1jig h HIS 41 Ca 0.09 0.05 -0.03 0.00 -2.20 0.00 0.00 60.37 58.28 1jig h HIS 41 Cb 0.19 0.29 -0.01 0.00 1.55 0.00 0.00 27.41 29.44 1jig h HIS 41 CO -0.01 -0.29 -0.01 0.93 -1.30 0.00 0.00 177.93 177.25 1jig h GLU 42 N -0.11 0.34 -0.41 5.26 4.39 -1.31 -2.83 114.58 119.91 1jig h GLU 42 Ca 0.21 -0.12 0.06 0.00 0.34 0.00 0.00 59.36 59.86 1jig h GLU 42 Cb 0.44 -0.03 -0.06 0.00 -0.10 0.00 0.00 28.75 29.01 1jig h GLU 42 CO -0.52 0.56 0.08 -0.22 -1.16 0.00 0.00 179.01 177.76 1jig h LYS 43 N 0.08 0.20 0.00 2.33 1.63 -0.25 -1.21 116.57 119.34 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 0.42 -0.04 -0.01 0.00 -0.60 0.00 0.00 32.23 32.00 1jig h LYS 43 CO 0.01 0.13 -0.19 0.74 -3.45 0.00 0.00 179.45 176.70 1jig h PHE 44 N 0.20 0.00 -0.30 1.91 0.04 -0.36 -1.38 116.94 117.06 1jig h PHE 44 Ca 0.20 0.00 -0.11 0.00 2.80 0.00 0.00 57.97 60.85 1jig h PHE 44 Cb 0.24 0.00 -0.01 0.00 2.20 0.00 0.00 35.95 38.39 1jig h PHE 44 CO -0.21 0.19 -0.26 1.49 -0.60 0.00 0.00 178.31 178.92 1jig h GLU 45 N 0.00 0.70 -0.58 1.51 4.22 -0.99 -0.49 114.58 118.94 1jig h GLU 45 Ca -0.00 -0.36 -0.02 0.00 0.08 0.00 0.00 59.36 59.06 1jig h GLU 45 Cb 0.35 0.01 -0.03 0.00 0.50 0.00 0.00 28.75 29.58 1jig h GLU 45 CO 0.02 0.97 0.28 0.93 -2.18 0.00 0.00 179.01 179.03 1jig h GLU 46 N 0.45 0.84 -0.68 1.92 4.39 -0.76 -1.43 114.58 119.31 1jig h GLU 46 Ca 0.05 -0.13 0.01 0.00 0.34 0.00 0.00 59.36 59.63 1jig h GLU 46 Cb 0.82 -0.15 -0.03 0.00 -0.10 0.00 0.00 28.75 29.29 1jig h GLU 46 CO 0.07 0.69 0.45 0.74 -1.16 0.00 0.00 179.01 179.79 1jig h PHE 47 N 0.80 0.84 -0.11 4.33 0.04 -1.05 -1.85 116.94 119.95 1jig h PHE 47 Ca 0.20 0.02 -0.10 0.00 2.80 0.00 0.00 57.97 60.89 1jig h PHE 47 Cb 0.12 -0.28 -0.01 0.00 2.20 0.00 0.00 35.95 37.98 1jig h PHE 47 CO -0.00 0.53 -0.39 0.10 -0.60 0.00 0.00 178.31 177.94 1jig h TYR 48 N 0.91 0.26 -0.66 -0.55 -0.00 -0.83 -0.83 116.97 115.26 1jig h TYR 48 Ca 0.25 -0.07 -0.03 0.00 0.00 0.00 0.00 58.73 58.89 1jig h TYR 48 Cb -0.09 -0.06 -0.03 0.00 0.00 0.00 0.00 36.73 36.55 1jig h TYR 48 CO -0.03 0.59 0.31 -0.91 -0.00 0.00 0.00 178.16 178.12 1jig h ASN 49 N 0.19 0.86 -0.43 0.10 -0.26 -0.67 -1.06 115.58 114.31 1jig h ASN 49 Ca 0.02 -0.13 -0.12 0.00 -0.56 0.00 0.00 56.30 55.50 1jig h ASN 49 Cb 0.78 -0.22 -0.01 0.00 -1.06 0.00 0.00 38.32 37.81 1jig h ASN 49 CO 0.06 0.76 -0.22 -0.08 -1.06 0.00 0.00 177.43 176.89 1jig h GLU 50 N 0.91 0.91 -0.76 0.81 4.22 -1.02 -2.60 114.58 117.05 1jig h GLU 50 Ca 0.23 -0.40 0.08 0.00 0.08 0.00 0.00 59.36 59.34 1jig h GLU 50 Cb 0.12 -0.02 -0.06 0.00 0.50 0.00 0.00 28.75 29.29 1jig h GLU 50 CO -0.03 1.06 0.43 0.00 -2.18 0.00 0.00 179.01 178.29 1jig h ALA 51 N 0.83 1.05 -0.67 2.92 0.00 -0.67 -0.58 119.26 122.14 1jig h ALA 51 Ca 0.10 0.02 -0.05 0.00 0.00 0.00 0.00 54.91 54.98 1jig h ALA 51 Cb 0.79 -0.13 -0.03 0.00 0.00 0.00 0.00 17.79 18.42 1jig h ALA 51 CO 0.07 0.09 0.22 0.78 0.00 0.00 0.00 179.25 180.40 1jig h GLY 52 N 0.76 1.12 1.17 0.00 0.00 -1.02 -1.60 103.07 103.50 1jig h GLY 52 Ca 0.35 -0.66 -0.08 0.00 0.00 0.00 0.00 47.33 46.94 1jig h GLY 52 CO -0.22 0.62 0.05 -0.91 0.00 0.00 0.00 176.54 176.08 1jig h THR 53 N 0.98 1.26 -0.73 4.70 1.35 -1.00 -2.96 112.91 116.51 1jig h THR 53 Ca 0.22 -1.05 -0.04 0.00 -0.55 0.00 0.00 66.41 64.98 1jig h THR 53 Cb 0.29 0.74 -0.03 0.00 -1.73 0.00 0.00 68.15 67.42 1jig h THR 53 CO -0.01 0.39 0.28 1.88 -0.25 0.00 0.00 175.52 177.81 1jig h TYR 54 N 0.93 1.11 -0.59 4.73 -1.99 -0.74 -2.03 116.97 118.39 1jig h TYR 54 Ca 0.18 -0.08 -0.01 0.00 2.00 0.00 0.00 58.73 60.82 1jig h TYR 54 Cb 0.47 -0.33 -0.03 0.00 2.00 0.00 0.00 36.73 38.84 1jig h TYR 54 CO 0.03 0.85 0.33 -0.84 -0.00 0.00 0.00 178.16 178.53 1jig h ILE 55 N 1.06 1.19 -0.36 -2.88 3.07 -1.13 -1.14 117.51 117.31 1jig h ILE 55 Ca 0.24 -0.47 -0.13 0.00 1.55 0.00 0.00 64.86 66.05 1jig h ILE 55 Cb 0.22 0.43 -0.01 0.00 -0.27 0.00 0.00 36.82 37.20 1jig h ILE 55 CO -0.02 0.20 -0.31 -0.78 -1.05 0.00 0.00 178.15 176.20 1jig h ASP 56 N 0.79 0.83 0.20 2.16 3.58 -1.47 -1.96 116.42 120.54 1jig h ASP 56 Ca 0.21 -0.34 -0.01 0.00 0.42 0.00 0.00 57.03 57.31 1jig h ASP 56 Cb 0.04 -0.23 0.00 0.00 1.72 0.00 0.00 39.33 40.86 1jig h ASP 56 CO -0.03 1.07 -0.10 -0.33 -2.88 0.00 0.00 179.24 176.97 1jig h GLU 57 N 0.67 -0.26 -0.27 0.28 4.39 -1.05 -0.75 114.58 117.59 1jig h GLU 57 Ca 0.07 0.02 0.01 0.00 0.34 0.00 0.00 59.36 59.80 1jig h GLU 57 Cb 0.85 0.06 -0.01 0.00 -0.10 0.00 0.00 28.75 29.54 1jig h GLU 57 CO 0.07 -0.02 0.17 -0.07 -1.16 0.00 0.00 179.01 178.00 1jig h LEU 58 N -0.47 0.30 -0.81 1.33 -0.00 -1.24 -1.79 115.31 112.63 1jig h LEU 58 Ca -0.03 -0.00 -0.02 0.00 -0.00 0.00 0.00 57.88 57.82 1jig h LEU 58 Cb 0.35 -0.07 -0.04 0.00 -0.00 0.00 0.00 40.66 40.91 1jig h LEU 58 CO 0.05 0.21 0.41 0.00 -0.00 0.00 0.00 178.44 179.11 1jig h ALA 59 N 1.11 1.04 0.00 1.53 0.00 -1.33 -2.01 119.26 119.59 1jig h ALA 59 Ca 0.10 -0.14 -0.02 0.00 0.00 0.00 0.00 54.91 54.85 1jig h ALA 59 Cb -0.03 -0.32 -0.00 0.00 0.00 0.00 0.00 17.79 17.44 1jig h ALA 59 CO -0.03 0.58 -0.09 0.93 0.00 0.00 0.00 179.25 180.64 1jig h GLU 60 N 1.13 0.00 0.05 0.00 5.08 -0.86 -1.80 114.58 118.19 1jig h GLU 60 Ca 0.28 0.00 -0.24 0.00 -1.00 0.00 0.00 59.36 58.40 1jig h GLU 60 Cb 0.08 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 29.33 1jig h GLU 60 CO -0.04 0.09 -1.04 0.00 -1.00 0.00 0.00 179.01 177.02 1jig h ARG 61 N 0.00 0.29 -0.32 2.33 2.47 -0.82 -1.66 114.38 116.67 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 0.60 0.12 -0.02 0.00 -1.65 0.00 0.00 29.97 29.03 1jig h ARG 61 CO 0.01 1.11 -0.19 0.97 0.56 0.00 0.00 179.97 182.43 1jig h ILE 62 N 0.14 1.26 -0.64 2.04 2.10 -0.77 -1.66 117.51 119.98 1jig h ILE 62 Ca -0.09 -1.21 -0.07 0.00 1.08 0.00 0.00 64.86 64.57 1jig h ILE 62 Cb 1.71 1.22 -0.02 0.00 -1.09 0.00 0.00 36.82 38.63 1jig h ILE 62 CO 0.17 0.40 0.11 -0.07 -1.08 0.00 0.00 178.15 177.67 1jig h LEU 63 N 0.54 1.01 -1.50 2.19 -0.00 -1.26 0.27 115.31 116.55 1jig h LEU 63 Ca 0.09 -0.26 0.09 0.00 -0.00 0.00 0.00 57.88 57.80 1jig h LEU 63 Cb 0.63 -0.27 -0.04 0.00 -0.00 0.00 0.00 40.66 40.98 1jig h LEU 63 CO 0.04 1.01 0.45 0.00 -0.00 0.00 0.00 178.44 179.95 1jig h ALA 64 N 1.03 1.88 -0.44 1.53 0.00 -0.61 0.90 119.26 123.56 1jig h ALA 64 Ca 0.19 -0.01 -0.00 0.00 0.00 0.00 0.00 54.91 55.09 1jig h ALA 64 Cb 0.43 -0.13 -0.00 0.00 0.00 0.00 0.00 17.79 18.09 1jig h ALA 64 CO 0.01 -0.02 0.01 1.47 0.00 0.00 0.00 179.25 180.71 1jig n LEU 65 N -4.48 4.60 -1.38 0.00 -0.00 -0.69 -4.90 117.00 110.14 1jig n LEU 65 Ca 0.11 -2.33 -0.14 0.00 -0.00 0.00 0.00 56.01 53.65 1jig n LEU 65 Cb 0.33 -0.64 -0.02 0.00 -0.00 0.00 0.00 43.42 43.09 1jig n LEU 65 CO 0.33 0.54 -0.16 1.21 -0.00 0.00 0.00 177.39 179.31 1jig n GLU 66 N 0.46 -1.04 -3.22 1.47 0.00 0.31 -5.02 120.64 113.60 1jig n GLU 66 Ca 0.21 0.76 -0.20 0.00 0.00 0.00 0.00 57.16 57.94 1jig n GLU 66 Cb 0.97 -4.96 0.02 0.00 0.00 0.00 0.00 31.44 27.47 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 -2.54 1.96 -0.34 8.31 0.00 0.90 -4.99 107.32 110.61 1jig s GLY 67 Ca 0.00 -1.83 -0.09 0.00 0.00 0.00 0.00 44.72 42.80 1jig s GLY 67 CO 0.00 -1.64 0.16 0.54 0.00 0.00 0.00 173.10 172.15 1jig s LYS 68 N -4.41 3.00 0.28 2.90 -0.14 -1.26 -4.17 119.74 115.94 1jig s LYS 68 Ca 0.54 -0.95 -0.29 0.00 -1.36 0.00 0.00 55.97 53.91 1jig s LYS 68 Cb -0.06 -3.59 -0.09 0.00 -1.68 0.00 0.00 37.83 32.40 1jig s LYS 68 CO 0.33 -0.57 1.04 -1.25 -0.76 0.00 0.00 175.35 174.14 1jig s PRO 69 N 1.54 4.65 0.25 -1.68 0.04 -1.26 -4.96 135.00 133.59 1jig s PRO 69 Ca 0.02 1.66 -0.31 0.00 0.04 0.00 0.00 61.00 62.42 1jig s PRO 69 Cb -0.18 -3.13 -0.12 0.00 0.04 0.00 0.00 34.50 31.12 1jig s PRO 69 CO 0.05 0.26 1.65 -0.51 0.04 0.00 0.00 177.00 178.50 1jig s LEU 70 N -1.53 4.35 -0.17 -3.56 1.43 -1.26 -4.90 118.68 113.04 1jig s LEU 70 Ca 0.45 2.91 0.23 0.00 -1.03 0.00 0.00 54.13 56.70 1jig s LEU 70 Cb -0.29 -3.62 0.48 0.00 0.03 0.00 0.00 46.19 42.79 1jig s LEU 70 CO 0.36 -0.94 1.14 0.00 0.23 0.00 0.00 176.35 177.14 1jig n ALA 71 N 2.98 2.62 -3.01 4.21 0.00 -1.26 -4.93 120.51 121.13 1jig n ALA 71 Ca 0.12 -2.67 -0.10 0.00 0.00 0.00 0.00 53.44 50.79 1jig n ALA 71 Cb 0.36 -0.80 -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 -2.51 0.10 0.24 0.00 -4.23 -1.26 -5.04 115.64 102.94 1jig s THR 72 Ca 0.31 -0.79 -0.04 0.00 -1.18 0.00 0.00 61.69 59.98 1jig s THR 72 Cb 0.35 -0.29 0.12 0.00 1.34 0.00 0.00 72.50 74.02 1jig s THR 72 CO -0.08 -0.44 1.76 -0.03 -0.54 0.00 0.00 174.62 175.29 1jig h MET 73 N 4.66 0.93 -0.92 3.99 4.05 -1.99 -1.72 114.93 123.92 1jig h MET 73 Ca -0.31 -0.23 0.05 0.00 -0.28 0.00 0.00 59.70 58.93 1jig h MET 73 Cb 1.21 -0.12 -0.06 0.00 -0.80 0.00 0.00 31.60 31.83 1jig h MET 73 CO 0.41 0.86 0.60 -0.22 0.23 0.00 0.00 176.91 178.80 1jig h LYS 74 N 0.88 1.08 -0.02 0.39 3.64 -1.99 -1.39 116.57 119.16 1jig h LYS 74 Ca 0.18 -0.07 -0.21 0.00 -1.27 0.00 0.00 60.65 59.28 1jig h LYS 74 Cb 0.39 -0.24 -0.00 0.00 -0.41 0.00 0.00 32.23 31.97 1jig h LYS 74 CO 0.01 0.72 -0.88 0.93 -2.27 0.00 0.00 179.45 177.95 1jig h GLU 75 N 1.12 0.39 -0.52 1.90 4.39 -1.86 -2.62 114.58 117.38 1jig h GLU 75 Ca 0.38 -0.39 -0.04 0.00 0.34 0.00 0.00 59.36 59.64 1jig h GLU 75 Cb 0.08 0.11 -0.02 0.00 -0.10 0.00 0.00 28.75 28.81 1jig h GLU 75 CO -0.13 1.06 0.17 1.88 -1.16 0.00 0.00 179.01 180.83 1jig h TYR 76 N 0.23 0.83 -0.22 4.33 0.05 -0.79 -1.16 116.97 120.25 1jig h TYR 76 Ca -0.06 -0.08 -0.08 0.00 0.05 0.00 0.00 58.73 58.56 1jig h TYR 76 Cb 1.50 -0.24 -0.01 0.00 1.01 0.00 0.00 36.73 38.99 1jig h TYR 76 CO 0.05 0.71 -0.20 -0.07 -1.05 0.00 0.00 178.16 177.60 1jig h LEU 77 N 0.71 0.38 0.00 3.88 3.38 -1.30 0.31 115.31 122.66 1jig h LEU 77 Ca 0.17 -0.11 0.00 0.00 0.09 0.00 0.00 57.88 58.03 1jig h LEU 77 Cb 0.27 -0.10 0.00 0.00 0.09 0.00 0.00 40.66 40.92 1jig h LEU 77 CO -0.01 0.60 -0.14 0.00 0.09 0.00 0.00 178.44 178.98 1jig n ALA 78 N -2.48 2.53 -0.04 1.53 0.00 -0.99 -4.28 120.51 116.78 1jig n ALA 78 Ca -0.00 -0.12 -0.05 0.00 0.00 0.00 0.00 53.44 53.26 1jig n ALA 78 Cb 0.36 -1.39 -0.05 0.00 0.00 0.00 0.00 19.45 18.37 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 -1.87 0.52 -1.86 0.00 -2.24 -0.46 -5.05 114.28 103.31 1jig n THR 79 Ca 0.06 -0.24 -0.36 0.00 -2.27 0.00 0.00 64.05 61.24 1jig n THR 79 Cb 0.39 -0.82 0.05 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 -4.52 4.93 0.00 3.42 1.04 0.10 -4.93 113.70 113.74 1jig s SER 80 Ca -0.09 2.40 0.19 0.00 0.48 0.00 0.00 55.95 58.94 1jig s SER 80 Cb 0.03 -2.60 0.31 0.00 0.10 0.00 0.00 66.02 63.86 1jig s SER 80 CO 0.24 -1.77 1.25 -1.54 0.98 0.00 0.00 173.24 172.40 1jig n SER 81 N -1.87 3.03 -4.72 7.02 3.41 -1.26 -4.94 113.62 114.29 1jig n SER 81 Ca 0.14 -1.89 -0.37 0.00 -0.26 0.00 0.00 58.87 56.49 1jig n SER 81 Cb 0.50 -0.16 -0.07 0.00 -0.26 0.00 0.00 64.21 64.22 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 0.30 0.58 -0.28 0.00 -1.81 0.00 0.00 61.98 60.77 1jig s VAL 82 Cb 0.18 -3.65 -0.09 0.00 0.56 0.00 0.00 36.38 33.38 1jig s VAL 82 CO 0.26 0.37 1.04 0.54 -0.31 0.00 0.00 175.10 177.00 1jig s ASN 83 N 0.53 7.28 0.65 4.85 6.03 -1.26 -5.01 114.94 128.01 1jig s ASN 83 Ca 0.17 2.12 -0.12 0.00 -1.03 0.00 0.00 52.86 54.00 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 0.04 -0.12 1.05 -1.61 -2.03 0.00 0.00 177.10 174.43 1jig s GLU 84 N -1.61 3.21 0.53 3.55 2.02 -1.26 -4.99 118.70 120.15 1jig s GLU 84 Ca 0.46 0.97 -0.22 0.00 0.02 0.00 0.00 54.97 56.20 1jig s GLU 84 Cb -0.28 -2.03 -0.05 0.00 0.10 0.00 0.00 34.13 31.87 1jig s GLU 84 CO 0.35 -0.88 1.34 0.20 0.02 0.00 0.00 175.26 176.29 1jig s GLY 85 N -3.60 2.88 0.00 -1.39 0.00 -1.26 -4.91 107.32 99.03 1jig s GLY 85 Ca 0.59 1.29 0.22 0.00 0.00 0.00 0.00 44.72 46.82 1jig s GLY 85 CO 0.49 1.81 0.98 -0.37 0.00 0.00 0.00 173.10 176.02 1jig n THR 86 N -0.89 0.01 -3.39 0.90 5.66 -1.26 -5.01 114.28 110.31 1jig n THR 86 Ca 0.09 -0.04 -0.21 0.00 -3.05 0.00 0.00 64.05 60.85 1jig n THR 86 Cb 0.45 0.76 0.01 0.00 -1.55 0.00 0.00 70.33 70.00 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 -1.57 -6.22 0.00 1.09 3.41 -1.26 -4.84 113.62 104.23 1jig n SER 87 Ca 0.04 -0.27 0.00 0.00 -0.26 0.00 0.00 58.87 58.38 1jig n SER 87 Cb 0.35 -3.10 0.00 0.00 -0.26 0.00 0.00 64.21 61.20 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 -1.96 4.33 4.81 -1.26 -5.15 118.16 117.62 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 3.25 0.93 1.64 1.03 -1.26 -5.06 118.70 119.22 1jig s GLU 89 Ca 0.00 1.17 -0.15 0.00 0.03 0.00 0.00 54.97 56.02 1jig s GLU 89 Cb 0.00 -2.02 0.16 0.00 -0.80 0.00 0.00 34.13 31.47 1jig s GLU 89 CO 0.00 -0.87 1.24 -1.54 -1.33 0.00 0.00 175.26 172.77 1jig s SER 90 N -2.94 3.43 0.27 0.83 1.04 -1.26 -4.80 113.70 110.26 1jig s SER 90 Ca 0.63 0.52 -0.03 0.00 0.48 0.00 0.00 55.95 57.55 1jig s SER 90 Cb -0.16 -0.77 0.37 0.00 0.10 0.00 0.00 66.02 65.56 1jig s SER 90 CO 0.40 -2.56 1.91 0.00 0.98 0.00 0.00 173.24 173.96 1jig h ALA 91 N -1.52 1.37 -0.27 5.32 0.00 -1.93 -0.97 119.26 121.26 1jig h ALA 91 Ca -0.46 -0.04 -0.00 0.00 0.00 0.00 0.00 54.91 54.41 1jig h ALA 91 Cb 1.28 -0.34 -0.01 0.00 0.00 0.00 0.00 17.79 18.71 1jig h ALA 91 CO 0.49 0.52 0.15 1.49 0.00 0.00 0.00 179.25 181.90 1jig h GLU 92 N 1.23 0.36 -0.79 0.00 4.81 -1.94 -2.26 114.58 116.00 1jig h GLU 92 Ca 0.40 -0.04 -0.03 0.00 -0.13 0.00 0.00 59.36 59.57 1jig h GLU 92 Cb 0.04 -0.07 -0.04 0.00 0.63 0.00 0.00 28.75 29.31 1jig h GLU 92 CO -0.13 0.30 0.38 0.93 -0.73 0.00 0.00 179.01 179.76 1jig h GLU 93 N 0.33 1.14 -0.22 1.92 4.39 -1.75 -1.14 114.58 119.24 1jig h GLU 93 Ca 0.09 -0.17 -0.00 0.00 0.34 0.00 0.00 59.36 59.62 1jig h GLU 93 Cb 0.04 -0.20 -0.01 0.00 -0.10 0.00 0.00 28.75 28.47 1jig h GLU 93 CO -0.02 0.88 0.12 0.52 -1.16 0.00 0.00 179.01 179.36 1jig h MET 94 N 1.12 0.30 -0.36 2.33 2.86 -0.98 0.14 114.93 120.34 1jig h MET 94 Ca 0.27 -0.03 -0.03 0.00 -2.06 0.00 0.00 59.70 57.84 1jig h MET 94 Cb 0.12 -0.06 -0.01 0.00 0.06 0.00 0.00 31.60 31.70 1jig h MET 94 CO -0.03 0.26 0.09 -0.39 1.06 0.00 0.00 176.91 177.90 1jig h VAL 95 N 0.25 1.22 -0.86 -2.22 -1.51 -1.22 -1.23 116.25 110.68 1jig h VAL 95 Ca 0.08 -0.75 -0.02 0.00 -1.23 0.00 0.00 66.70 64.78 1jig h VAL 95 Cb 0.05 1.03 -0.04 0.00 -2.13 0.00 0.00 31.29 30.20 1jig h VAL 95 CO -0.01 0.26 0.47 1.56 -1.23 0.00 0.00 177.57 178.61 1jig h GLN 96 N 0.43 1.19 -0.72 5.19 1.08 -1.07 -0.62 115.11 120.59 1jig h GLN 96 Ca 0.11 -0.14 -0.03 0.00 -1.45 0.00 0.00 58.65 57.15 1jig h GLN 96 Cb 0.30 -0.23 -0.03 0.00 -0.05 0.00 0.00 27.48 27.46 1jig h GLN 96 CO 0.00 0.88 0.35 1.15 -0.95 0.00 0.00 178.83 180.26 1jig h THR 97 N 1.19 1.23 -0.48 -0.54 2.02 -0.49 -0.71 112.91 115.13 1jig h THR 97 Ca 0.30 -0.65 -0.11 0.00 0.77 0.00 0.00 66.41 66.72 1jig h THR 97 Cb 0.03 0.33 -0.02 0.00 -1.74 0.00 0.00 68.15 66.75 1jig h THR 97 CO -0.05 0.27 -0.13 -0.07 0.37 0.00 0.00 175.52 175.92 1jig h LEU 98 N 1.01 0.90 -0.52 2.58 4.07 -0.68 0.44 115.31 123.11 1jig h LEU 98 Ca 0.25 -0.29 -0.00 0.00 0.08 0.00 0.00 57.88 57.91 1jig h LEU 98 Cb 0.11 -0.24 -0.02 0.00 1.08 0.00 0.00 40.66 41.58 1jig h LEU 98 CO -0.03 1.03 0.31 0.58 -1.08 0.00 0.00 178.44 179.24 1jig h VAL 99 N 0.80 1.16 -0.28 1.22 2.07 -0.74 0.44 116.25 120.92 1jig h VAL 99 Ca 0.13 -0.38 -0.02 0.00 0.82 0.00 0.00 66.70 67.25 1jig h VAL 99 Cb 0.66 0.47 -0.01 0.00 -1.52 0.00 0.00 31.29 30.89 1jig h VAL 99 CO 0.05 0.17 0.10 0.78 0.02 0.00 0.00 177.57 178.68 1jig h ASN 100 N 0.70 0.39 -0.16 0.57 -0.26 -0.66 0.84 115.58 117.01 1jig h ASN 100 Ca 0.19 -0.19 -0.01 0.00 -0.56 0.00 0.00 56.30 55.73 1jig h ASN 100 Cb 0.00 -0.10 -0.01 0.00 -1.06 0.00 0.00 38.32 37.15 1jig h ASN 100 CO -0.03 0.48 0.05 0.44 -1.06 0.00 0.00 177.43 177.31 1jig h ASP 101 N 0.29 0.23 -0.68 5.81 3.32 0.24 -0.93 116.42 124.69 1jig h ASP 101 Ca 0.09 -0.19 -0.02 0.00 0.02 0.00 0.00 57.03 56.93 1jig h ASP 101 Cb 0.22 -0.06 -0.03 0.00 0.22 0.00 0.00 39.33 39.68 1jig h ASP 101 CO -0.00 0.36 0.35 1.88 -1.72 0.00 0.00 179.24 180.11 1jig h TYR 102 N 0.08 0.96 -0.66 4.55 0.05 -0.09 -1.28 116.97 120.58 1jig h TYR 102 Ca 0.05 -0.03 0.04 0.00 0.05 0.00 0.00 58.73 58.84 1jig h TYR 102 Cb 0.21 -0.30 -0.05 0.00 1.01 0.00 0.00 36.73 37.60 1jig h TYR 102 CO -0.00 0.70 0.40 0.77 -1.05 0.00 0.00 178.16 178.97 1jig h SER 103 N 0.94 0.63 -0.54 3.88 0.02 -0.63 0.27 113.55 118.13 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 0.08 -0.12 -0.02 0.00 0.14 0.00 0.00 62.40 62.47 1jig h SER 103 CO -0.03 0.43 0.03 0.00 -1.14 0.00 0.00 176.83 176.12 1jig h ALA 104 N 1.30 0.72 -0.57 3.77 0.00 -0.84 -2.15 119.26 121.48 1jig h ALA 104 Ca 0.28 -0.27 -0.06 0.00 0.00 0.00 0.00 54.91 54.85 1jig h ALA 104 Cb 0.07 -0.20 -0.02 0.00 0.00 0.00 0.00 17.79 17.64 1jig h ALA 104 CO -0.13 0.51 0.10 -0.07 0.00 0.00 0.00 179.25 179.66 1jig h LEU 105 N 0.80 0.86 -0.61 0.00 3.38 -0.68 -0.84 115.31 118.22 1jig h LEU 105 Ca 0.16 -0.18 0.04 0.00 0.09 0.00 0.00 57.88 57.99 1jig h LEU 105 Cb 0.48 -0.23 -0.04 0.00 0.09 0.00 0.00 40.66 40.96 1jig h LEU 105 CO 0.02 0.86 0.35 0.40 0.09 0.00 0.00 178.44 180.16 1jig h ILE 106 N 0.86 1.02 -0.41 1.22 1.08 -0.09 0.23 117.51 121.42 1jig h ILE 106 Ca 0.18 -0.23 -0.06 0.00 -0.39 0.00 0.00 64.86 64.35 1jig h ILE 106 Cb 0.37 0.29 -0.02 0.00 -3.07 0.00 0.00 36.82 34.38 1jig h ILE 106 CO 0.01 0.12 -0.02 1.56 -0.69 0.00 0.00 178.15 179.13 1jig h GLN 107 N 0.68 0.67 -0.34 2.37 1.08 -0.75 -1.43 115.11 117.38 1jig h GLN 107 Ca 0.26 -0.17 -0.11 0.00 -1.45 0.00 0.00 58.65 57.17 1jig h GLN 107 Cb 0.09 -0.08 -0.01 0.00 -0.05 0.00 0.00 27.48 27.43 1jig h GLN 107 CO -0.13 0.70 -0.22 0.93 -0.95 0.00 0.00 178.83 179.15 1jig h GLU 108 N 0.63 0.76 -0.70 1.46 4.39 -0.33 -2.79 114.58 117.99 1jig h GLU 108 Ca 0.13 -0.36 -0.01 0.00 0.34 0.00 0.00 59.36 59.46 1jig h GLU 108 Cb 0.42 -0.01 -0.03 0.00 -0.10 0.00 0.00 28.75 29.03 1jig h GLU 108 CO 0.02 0.98 0.40 -0.07 -1.16 0.00 0.00 179.01 179.17 1jig h LEU 109 N 0.54 0.86 -0.31 1.33 -0.00 -0.25 0.16 115.31 117.63 1jig h LEU 109 Ca 0.07 -0.08 0.04 0.00 -0.00 0.00 0.00 57.88 57.91 1jig h LEU 109 Cb 0.78 -0.22 -0.04 0.00 -0.00 0.00 0.00 40.66 41.18 1jig h LEU 109 CO 0.06 0.69 0.06 0.11 -0.00 0.00 0.00 178.44 179.37 1jig h LYS 110 N 0.96 0.17 -0.41 1.13 1.57 -1.19 0.33 116.57 119.13 1jig h LYS 110 Ca 0.25 -0.01 -0.07 0.00 -1.87 0.00 0.00 60.65 58.95 1jig h LYS 110 Cb 0.01 -0.04 -0.01 0.00 0.08 0.00 0.00 32.23 32.27 1jig h LYS 110 CO -0.04 0.11 -0.02 0.93 -0.57 0.00 0.00 179.45 179.86 1jig h GLU 111 N 0.17 0.73 -0.61 3.15 5.08 -1.21 -2.56 114.58 119.35 1jig h GLU 111 Ca 0.15 -0.24 0.04 0.00 -1.00 0.00 0.00 59.36 58.30 1jig h GLU 111 Cb 0.16 -0.06 -0.03 0.00 0.50 0.00 0.00 28.75 29.31 1jig h GLU 111 CO -0.19 0.83 0.40 0.78 -1.00 0.00 0.00 179.01 179.83 1jig h GLY 112 N 0.56 0.81 2.00 -3.84 0.00 -0.06 0.45 103.07 103.00 1jig h GLY 112 Ca 0.11 -0.28 -0.08 0.00 0.00 0.00 0.00 47.33 47.09 1jig h GLY 112 CO 0.02 0.24 -0.38 -0.33 0.00 0.00 0.00 176.54 176.10 1jig h MET 113 N 0.71 0.00 -0.01 4.80 2.86 -0.14 -2.17 114.93 120.97 1jig h MET 113 Ca 0.25 0.00 -0.00 0.00 -2.06 0.00 0.00 59.70 57.88 1jig h MET 113 Cb 0.10 0.00 -0.00 0.00 0.06 0.00 0.00 31.60 31.76 1jig h MET 113 CO -0.07 0.38 -0.00 0.93 1.06 0.00 0.00 176.91 179.21 1jig h GLU 114 N 0.00 0.02 -0.28 1.72 4.39 -0.53 -1.66 114.58 118.23 1jig h GLU 114 Ca -0.00 -0.01 0.01 0.00 0.34 0.00 0.00 59.36 59.70 1jig h GLU 114 Cb 0.91 -0.00 -0.02 0.00 -0.10 0.00 0.00 28.75 29.54 1jig h GLU 114 CO 0.05 0.33 0.15 0.28 -1.16 0.00 0.00 179.01 178.66 1jig h VAL 115 N -0.29 1.01 -0.75 3.13 2.07 -1.19 -0.49 116.25 119.75 1jig h VAL 115 Ca 0.00 -0.11 -0.03 0.00 0.82 0.00 0.00 66.70 67.39 1jig h VAL 115 Cb 0.32 0.67 -0.03 0.00 -1.52 0.00 0.00 31.29 30.72 1jig h VAL 115 CO 0.00 0.06 0.37 0.00 0.02 0.00 0.00 177.57 178.01 1jig h ALA 116 N 1.13 0.96 -0.65 1.67 0.00 -1.40 -2.19 119.26 118.79 1jig h ALA 116 Ca 0.11 -0.15 -0.04 0.00 0.00 0.00 0.00 54.91 54.84 1jig h ALA 116 Cb 0.01 -0.30 -0.03 0.00 0.00 0.00 0.00 17.79 17.48 1jig h ALA 116 CO -0.06 0.52 0.26 0.78 0.00 0.00 0.00 179.25 180.74 1jig h GLY 117 N 1.05 1.04 1.91 0.00 0.00 -0.86 0.12 103.07 106.33 1jig h GLY 117 Ca 0.26 -0.56 0.00 0.00 0.00 0.00 0.00 47.33 47.02 1jig h GLY 117 CO -0.03 0.53 0.00 1.18 0.00 0.00 0.00 176.54 178.22 1jig n GLU 118 N -4.42 0.06 0.00 4.80 1.02 -0.23 -1.82 120.64 120.05 1jig n GLU 118 Ca 0.04 0.14 0.11 0.00 -0.02 0.00 0.00 57.16 57.44 1jig n GLU 118 Cb 0.17 -1.50 0.07 0.00 -0.02 0.00 0.00 31.44 30.16 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 -1.45 2.73 -2.07 0.62 0.00 -0.84 -2.90 120.51 116.58 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 0.22 -0.74 -0.01 0.00 0.00 0.00 0.00 19.45 18.92 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 1.28 0.12 3.18 0.00 0.00 -0.76 -4.88 105.19 104.13 1jig n GLY 120 Ca 0.12 -0.56 -0.39 0.00 0.00 0.00 0.00 46.02 45.19 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 -2.66 6.24 0.26 1.61 -1.08 0.38 -4.91 116.67 116.51 1jig s ASP 121 Ca 0.00 -3.46 -0.02 0.00 -0.52 0.00 0.00 52.55 48.55 1jig s ASP 121 Cb 0.00 -2.00 0.34 0.00 -1.46 0.00 0.00 42.92 39.80 1jig s ASP 121 CO 0.00 -0.27 1.77 0.00 0.52 0.00 0.00 175.17 177.18 1jig h ALA 122 N 6.48 1.11 -0.08 3.66 0.00 -1.93 -2.40 119.26 126.09 1jig h ALA 122 Ca 0.13 -0.26 -0.01 0.00 0.00 0.00 0.00 54.91 54.77 1jig h ALA 122 Cb 0.87 -0.20 -0.00 0.00 0.00 0.00 0.00 17.79 18.46 1jig h ALA 122 CO 0.86 0.57 0.00 1.79 0.00 0.00 0.00 179.25 182.47 1jig h THR 123 N 0.75 1.25 -0.67 0.00 1.35 -1.96 -0.80 112.91 112.83 1jig h THR 123 Ca 0.15 -0.77 -0.05 0.00 -0.55 0.00 0.00 66.41 65.19 1jig h THR 123 Cb 0.43 1.60 -0.03 0.00 -1.73 0.00 0.00 68.15 68.42 1jig h THR 123 CO 0.02 0.22 0.23 0.77 -0.25 0.00 0.00 175.52 176.50 1jig h SER 124 N -0.13 0.94 -0.65 5.36 4.64 -1.96 -0.81 113.55 120.94 1jig h SER 124 Ca 0.02 -0.16 0.01 0.00 -0.47 0.00 0.00 61.79 61.20 1jig h SER 124 Cb 0.34 -0.24 -0.03 0.00 -0.31 0.00 0.00 62.40 62.15 1jig h SER 124 CO 0.00 0.87 0.43 0.00 -0.87 0.00 0.00 176.83 177.26 1jig h ALA 125 N 1.26 0.83 -0.49 5.18 0.00 -1.29 -1.77 119.26 122.98 1jig h ALA 125 Ca 0.22 -0.04 -0.09 0.00 0.00 0.00 0.00 54.91 55.00 1jig h ALA 125 Cb 0.25 -0.25 -0.02 0.00 0.00 0.00 0.00 17.79 17.77 1jig h ALA 125 CO -0.01 0.24 -0.06 0.22 0.00 0.00 0.00 179.25 179.64 1jig h ASP 126 N 0.87 0.84 -0.07 0.00 1.82 -0.55 -0.48 116.42 118.83 1jig h ASP 126 Ca 0.24 -0.24 -0.00 0.00 -0.39 0.00 0.00 57.03 56.64 1jig h ASP 126 Cb -0.08 -0.22 -0.00 0.00 0.68 0.00 0.00 39.33 39.70 1jig h ASP 126 CO -0.06 0.94 0.04 -0.03 -1.61 0.00 0.00 179.24 178.51 1jig h MET 127 N 0.78 0.11 -0.91 0.28 4.05 -0.77 -1.06 114.93 117.41 1jig h MET 127 Ca 0.14 -0.02 0.01 0.00 -0.28 0.00 0.00 59.70 59.55 1jig h MET 127 Cb 0.55 -0.02 -0.04 0.00 -0.80 0.00 0.00 31.60 31.29 1jig h MET 127 CO 0.03 0.20 0.59 -0.07 0.23 0.00 0.00 176.91 177.89 1jig h LEU 128 N -0.01 1.05 -0.44 3.39 4.07 -1.19 -2.50 115.31 119.69 1jig h LEU 128 Ca 0.03 -0.03 0.00 0.00 0.08 0.00 0.00 57.88 57.95 1jig h LEU 128 Cb 0.12 -0.26 -0.02 0.00 1.08 0.00 0.00 40.66 41.58 1jig h LEU 128 CO -0.00 0.77 0.28 0.25 -1.08 0.00 0.00 178.44 178.65 1jig h LEU 129 N 1.23 0.52 -1.15 1.67 5.85 -0.67 -1.77 115.31 120.98 1jig h LEU 129 Ca 0.33 -0.04 0.14 0.00 0.84 0.00 0.00 57.88 59.15 1jig h LEU 129 Cb -0.13 -0.13 -0.08 0.00 0.37 0.00 0.00 40.66 40.69 1jig h LEU 129 CO -0.07 0.40 0.60 0.00 -0.34 0.00 0.00 178.44 179.03 1jig h ALA 130 N 1.14 1.69 -0.10 1.25 0.00 -0.74 0.16 119.26 122.65 1jig h ALA 130 Ca 0.16 0.02 -0.15 0.00 0.00 0.00 0.00 54.91 54.94 1jig h ALA 130 Cb -0.03 -0.16 0.01 0.00 0.00 0.00 0.00 17.79 17.61 1jig h ALA 130 CO -0.03 0.06 -0.53 0.97 0.00 0.00 0.00 179.25 179.72 1jig h ILE 131 N 0.83 1.36 -0.57 0.00 6.09 -1.34 -3.06 117.51 120.81 1jig h ILE 131 Ca 0.48 -1.85 0.10 0.00 -1.37 0.00 0.00 64.86 62.21 1jig h ILE 131 Cb 0.62 2.19 -0.08 0.00 0.47 0.00 0.00 36.82 40.02 1jig h ILE 131 CO -0.24 0.56 0.15 -0.74 -3.07 0.00 0.00 178.15 174.81 1jig h HIS 132 N 0.16 0.25 -0.85 2.19 2.76 -0.32 0.71 115.15 120.04 1jig h HIS 132 Ca -0.04 0.03 0.02 0.00 -2.20 0.00 0.00 60.37 58.18 1jig h HIS 132 Cb 1.18 -0.02 -0.05 0.00 1.55 0.00 0.00 27.41 30.07 1jig h HIS 132 CO 0.11 0.02 0.56 1.79 -1.30 0.00 0.00 177.93 179.11 1jig h THR 133 N 0.30 1.19 -0.13 6.26 1.35 -0.76 -1.73 112.91 119.39 1jig h THR 133 Ca 0.29 -0.38 -0.17 0.00 -0.55 0.00 0.00 66.41 65.60 1jig h THR 133 Cb 0.40 -0.03 0.01 0.00 -1.73 0.00 0.00 68.15 66.80 1jig h THR 133 CO -0.35 0.20 -0.58 0.71 -0.25 0.00 0.00 175.52 175.26 1jig h THR 134 N 1.12 1.34 -0.70 6.82 1.35 -1.17 -2.99 112.91 118.67 1jig h THR 134 Ca 0.32 -1.85 0.00 0.00 -0.55 0.00 0.00 66.41 64.33 1jig h THR 134 Cb -0.08 2.11 -0.03 0.00 -1.73 0.00 0.00 68.15 68.41 1jig h THR 134 CO -0.09 0.57 0.44 -0.07 -0.25 0.00 0.00 175.52 176.12 1jig h LEU 135 N 0.26 0.83 -1.22 3.87 3.38 -0.73 0.70 115.31 122.39 1jig h LEU 135 Ca -0.04 -0.04 -0.07 0.00 0.09 0.00 0.00 57.88 57.83 1jig h LEU 135 Cb 1.21 -0.21 -0.01 0.00 0.09 0.00 0.00 40.66 41.74 1jig h LEU 135 CO 0.12 0.62 -0.22 -0.33 0.09 0.00 0.00 178.44 178.73 1jig h GLU 136 N 0.96 0.27 -0.27 1.13 5.08 -1.33 0.81 114.58 121.23 1jig h GLU 136 Ca 0.26 -0.08 -0.10 0.00 -1.00 0.00 0.00 59.36 58.43 1jig h GLU 136 Cb -0.06 -0.03 -0.00 0.00 0.50 0.00 0.00 28.75 29.15 1jig h GLU 136 CO -0.05 0.48 -0.24 1.96 -1.00 0.00 0.00 179.01 180.16 1jig h GLN 137 N 0.24 0.64 -0.48 2.33 1.08 -0.92 -2.82 115.11 115.19 1jig h GLN 137 Ca 0.04 -0.33 0.01 0.00 -1.45 0.00 0.00 58.65 56.93 1jig h GLN 137 Cb 0.52 0.01 -0.03 0.00 -0.05 0.00 0.00 27.48 27.93 1jig h GLN 137 CO 0.04 0.93 0.30 0.45 -0.95 0.00 0.00 178.83 179.59 1jig h HIS 138 N 0.37 0.57 -1.00 2.96 3.86 -0.30 -2.55 115.15 119.06 1jig h HIS 138 Ca 0.05 0.02 0.01 0.00 -1.16 0.00 0.00 60.37 59.28 1jig h HIS 138 Cb 0.79 -0.19 -0.05 0.00 1.06 0.00 0.00 27.41 29.03 1jig h HIS 138 CO 0.07 0.34 0.66 -0.39 0.86 0.00 0.00 177.93 179.48 1jig h VAL 139 N 0.61 1.26 0.14 2.45 -1.51 -0.80 -0.18 116.25 118.21 1jig h VAL 139 Ca 0.18 -0.47 -0.01 0.00 -1.23 0.00 0.00 66.70 65.18 1jig h VAL 139 Cb -0.03 -0.22 0.00 0.00 -2.13 0.00 0.00 31.29 28.92 1jig h VAL 139 CO -0.06 0.25 -0.07 -0.25 -1.23 0.00 0.00 177.57 176.21 1jig h TRP 140 N 1.36 -0.17 -0.39 5.19 7.01 -1.23 0.12 115.95 127.84 1jig h TRP 140 Ca 0.37 -0.00 0.00 0.00 2.11 0.00 0.00 58.89 61.36 1jig h TRP 140 Cb -0.16 0.06 -0.02 0.00 -2.10 0.00 0.00 29.16 26.94 1jig h TRP 140 CO 0.00 -0.00 0.25 0.52 -2.79 0.00 0.00 178.44 176.42 1jig h MET 141 N -0.31 0.51 -0.38 2.65 0.00 -1.22 0.12 114.93 116.30 1jig h MET 141 Ca -0.02 -0.03 -0.09 0.00 0.00 0.00 0.00 59.70 59.56 1jig h MET 141 Cb 0.25 -0.11 -0.02 0.00 0.00 0.00 0.00 31.60 31.72 1jig h MET 141 CO 0.03 0.34 -0.13 -0.07 0.00 0.00 0.00 176.91 177.08 1jig h LEU 142 N 0.52 0.67 -0.51 1.22 -0.00 -0.98 -0.40 115.31 115.82 1jig h LEU 142 Ca 0.14 -0.20 -0.16 0.00 -0.00 0.00 0.00 57.88 57.66 1jig h LEU 142 Cb -0.05 -0.18 -0.01 0.00 -0.00 0.00 0.00 40.66 40.42 1jig h LEU 142 CO -0.03 0.82 -0.58 0.28 -0.00 0.00 0.00 178.44 178.93 1jig h SER 143 N 0.61 0.57 -0.44 -0.43 0.02 -0.71 -2.80 113.55 110.37 1jig h SER 143 Ca 0.11 -0.31 -0.01 0.00 -0.84 0.00 0.00 61.79 60.73 1jig h SER 143 Cb 0.58 -0.16 -0.02 0.00 0.14 0.00 0.00 62.40 62.93 1jig h SER 143 CO 0.04 1.02 0.24 0.00 -1.14 0.00 0.00 176.83 176.99 1jig h ALA 144 N 0.98 0.56 -0.69 3.77 0.00 -0.33 -2.69 119.26 120.86 1jig h ALA 144 Ca 0.00 -0.08 0.11 0.00 0.00 0.00 0.00 54.91 54.94 1jig h ALA 144 Cb 1.12 -0.18 -0.08 0.00 0.00 0.00 0.00 17.79 18.66 1jig h ALA 144 CO 0.11 0.08 0.30 0.35 0.00 0.00 0.00 179.25 180.09 1jig h PHE 145 N 0.57 0.53 0.00 0.00 3.57 -0.91 0.36 116.94 121.06 1jig h PHE 145 Ca 0.15 0.03 0.00 0.00 3.53 0.00 0.00 57.97 61.69 1jig h PHE 145 Cb 0.05 -0.13 0.00 0.00 2.79 0.00 0.00 35.95 38.65 1jig h PHE 145 CO -0.02 0.14 0.00 1.28 -2.23 0.00 0.00 178.31 177.48 1jig n LEU 146 N -4.94 0.04 0.00 0.59 4.77 -1.02 -5.12 117.00 111.32 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 0.31 -0.02 0.00 0.00 -2.33 0.00 0.00 43.42 41.39 1jig n LEU 146 CO 0.22 0.01 0.00 1.17 -1.33 0.00 0.00 177.39 177.46