#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kwo h VAL 3 N 0.00 0.70 -0.42 -3.33 2.07 -1.93 -0.20 116.25 113.15 3kwo h VAL 3 Ca 0.00 0.00 -0.11 0.00 0.82 0.00 0.00 66.70 67.41 3kwo h VAL 3 Cb 0.00 0.70 -0.01 0.00 -1.52 0.00 0.00 31.29 30.46 3kwo h VAL 3 CO 0.00 0.00 -0.20 0.71 0.02 0.00 0.00 177.57 178.10 3kwo h THR 4 N -0.10 1.27 -0.46 2.57 1.35 -1.98 0.16 112.91 115.72 3kwo h THR 4 Ca 0.09 -1.31 -0.02 0.00 -0.55 0.00 0.00 66.41 64.62 3kwo h THR 4 Cb 0.23 1.16 -0.02 0.00 -1.73 0.00 0.00 68.15 67.79 3kwo h THR 4 CO -0.21 0.44 0.19 0.11 -0.25 0.00 0.00 175.52 175.81 3kwo h LYS 5 N 0.72 0.67 -0.70 4.72 1.57 -1.96 -1.50 116.57 120.09 3kwo h LYS 5 Ca 0.10 -0.12 -0.07 0.00 -1.87 0.00 0.00 60.65 58.70 3kwo h LYS 5 Cb 0.71 -0.11 -0.03 0.00 0.08 0.00 0.00 32.23 32.88 3kwo h LYS 5 CO 0.05 0.60 0.17 0.37 -0.57 0.00 0.00 179.45 180.08 3kwo h GLN 6 N 0.59 1.12 -0.94 3.15 5.75 -0.78 -1.73 115.11 122.27 3kwo h GLN 6 Ca 0.15 -0.26 -0.01 0.00 -0.15 0.00 0.00 58.65 58.38 3kwo h GLN 6 Cb 0.17 -0.15 -0.05 0.00 1.07 0.00 0.00 27.48 28.53 3kwo h GLN 6 CO -0.01 0.98 0.56 -0.07 -2.65 0.00 0.00 178.83 177.64 3kwo h LEU 7 N 1.06 1.14 -0.46 -2.39 3.38 -0.73 -2.88 115.31 114.44 3kwo h LEU 7 Ca 0.22 -0.07 -0.15 0.00 0.09 0.00 0.00 57.88 57.97 3kwo h LEU 7 Cb 0.37 -0.29 -0.01 0.00 0.09 0.00 0.00 40.66 40.82 3kwo h LEU 7 CO 0.00 0.88 -0.33 -0.07 0.09 0.00 0.00 178.44 179.01 3kwo h LEU 8 N 1.31 0.98 -1.06 1.67 3.38 -1.07 0.63 115.31 121.15 3kwo h LEU 8 Ca 0.34 -0.42 0.00 0.00 0.09 0.00 0.00 57.88 57.89 3kwo h LEU 8 Cb -0.05 -0.27 0.00 0.00 0.09 0.00 0.00 40.66 40.43 3kwo h LEU 8 CO -0.06 1.21 0.00 1.67 0.09 0.00 0.00 178.44 181.35 3kwo n GLN 9 N -4.07 0.00 0.00 1.13 -0.06 -0.67 -1.73 117.38 111.98 3kwo n GLN 9 Ca -0.01 0.00 0.00 0.00 -2.00 0.00 0.00 57.00 54.99 3kwo n GLN 9 Cb 0.51 -0.93 0.00 0.00 -4.06 0.00 0.00 30.24 25.76 3kwo n GLN 9 CO 0.00 0.00 0.00 0.94 -0.20 0.00 0.00 177.06 177.80 3kwo n GLN 11 N 0.44 0.00 -0.30 3.69 7.27 0.21 -0.98 117.38 127.71 3kwo n GLN 11 Ca 0.00 0.00 -0.04 0.00 0.07 0.00 0.00 57.00 57.03 3kwo n GLN 11 Cb 0.00 0.00 0.08 0.00 2.41 0.00 0.00 30.24 32.73 3kwo n GLN 11 CO 0.00 0.00 0.00 0.00 0.07 0.00 0.00 177.06 177.13 3kwo h ALA 12 N 0.00 1.03 -0.49 1.69 0.00 -1.61 -2.37 119.26 117.51 3kwo h ALA 12 Ca 0.00 -0.06 -0.11 0.00 0.00 0.00 0.00 54.91 54.74 3kwo h ALA 12 Cb 0.00 -0.33 -0.02 0.00 0.00 0.00 0.00 17.79 17.44 3kwo h ALA 12 CO 0.00 0.44 -0.14 -0.44 0.00 0.00 0.00 179.25 179.11 3kwo h ASP 13 N 1.10 0.94 -0.69 0.00 3.32 -1.32 -1.88 116.42 117.89 3kwo h ASP 13 Ca 0.30 -0.31 0.02 0.00 0.02 0.00 0.00 57.03 57.05 3kwo h ASP 13 Cb -0.13 -0.26 -0.04 0.00 0.22 0.00 0.00 39.33 39.13 3kwo h ASP 13 CO -0.07 1.07 0.44 0.00 -1.72 0.00 0.00 179.24 178.97 3kwo h ALA 14 N 1.00 0.89 -0.17 3.45 0.00 -1.78 0.19 119.26 122.85 3kwo h ALA 14 Ca 0.13 -0.03 -0.00 0.00 0.00 0.00 0.00 54.91 55.00 3kwo h ALA 14 Cb 0.69 -0.24 -0.01 0.00 0.00 0.00 0.00 17.79 18.22 3kwo h ALA 14 CO 0.05 0.24 0.09 1.25 0.00 0.00 0.00 179.25 180.88 3kwo h HIS 15 N 0.88 0.24 -0.41 0.00 -0.00 -1.19 0.17 115.15 114.83 3kwo h HIS 15 Ca 0.27 -0.01 0.05 0.00 -0.00 0.00 0.00 60.37 60.67 3kwo h HIS 15 Cb -0.03 -0.07 -0.04 0.00 -0.00 0.00 0.00 27.41 27.26 3kwo h HIS 15 CO -0.04 0.25 0.16 1.25 -0.00 0.00 0.00 177.93 179.55 3kwo h HIS 16 N 0.16 0.29 -0.27 5.26 6.17 -1.03 -1.96 115.15 123.76 3kwo h HIS 16 Ca 0.06 0.02 -0.10 0.00 0.71 0.00 0.00 60.37 61.06 3kwo h HIS 16 Cb 0.10 -0.07 -0.01 0.00 2.52 0.00 0.00 27.41 29.94 3kwo h HIS 16 CO -0.03 0.12 -0.24 -0.07 0.71 0.00 0.00 177.93 178.42 3kwo h LEU 17 N 0.33 0.51 -0.54 0.26 3.38 -0.83 -0.44 115.31 118.00 3kwo h LEU 17 Ca 0.19 -0.17 0.06 0.00 0.09 0.00 0.00 57.88 58.05 3kwo h LEU 17 Cb 0.16 -0.14 -0.05 0.00 0.09 0.00 0.00 40.66 40.72 3kwo h LEU 17 CO -0.18 0.75 0.25 -0.25 0.09 0.00 0.00 178.44 179.10 3kwo h TRP 18 N 0.45 0.45 -0.04 1.13 7.01 -0.65 0.48 115.95 124.78 3kwo h TRP 18 Ca 0.07 0.02 -0.01 0.00 2.11 0.00 0.00 58.89 61.08 3kwo h TRP 18 Cb 0.66 -0.12 -0.00 0.00 -2.10 0.00 0.00 29.16 27.60 3kwo h TRP 18 CO 0.02 0.19 -0.01 0.28 -2.79 0.00 0.00 178.44 176.14 3kwo h VAL 19 N 0.47 1.29 -0.86 2.65 2.07 -1.01 -3.00 116.25 117.86 3kwo h VAL 19 Ca 0.25 -0.89 -0.02 0.00 0.82 0.00 0.00 66.70 66.86 3kwo h VAL 19 Cb 0.20 1.80 -0.04 0.00 -1.52 0.00 0.00 31.29 31.74 3kwo h VAL 19 CO -0.20 0.24 0.48 0.11 0.02 0.00 0.00 177.57 178.22 3kwo h LYS 20 N -0.26 1.20 0.00 1.57 1.57 -0.84 -2.18 116.57 117.62 3kwo h LYS 20 Ca 0.01 -0.14 -0.02 0.00 -1.87 0.00 0.00 60.65 58.64 3kwo h LYS 20 Cb 0.39 -0.24 -0.00 0.00 0.08 0.00 0.00 32.23 32.46 3kwo h LYS 20 CO 0.00 0.87 -0.08 0.74 -0.57 0.00 0.00 179.45 180.41 3kwo h PHE 21 N 1.20 0.00 -0.34 -1.35 0.04 -0.05 -0.92 116.94 115.52 3kwo h PHE 21 Ca 0.30 0.00 -0.14 0.00 2.80 0.00 0.00 57.97 60.93 3kwo h PHE 21 Cb 0.02 0.00 -0.01 0.00 2.20 0.00 0.00 35.95 38.16 3kwo h PHE 21 CO 0.01 0.08 -0.36 0.45 -0.60 0.00 0.00 178.31 177.89 3kwo h HIS 22 N 0.00 0.92 -0.21 -0.55 3.86 -1.25 -2.25 115.15 115.66 3kwo h HIS 22 Ca -0.00 -0.26 0.01 0.00 -1.16 0.00 0.00 60.37 58.96 3kwo h HIS 22 Cb 0.19 -0.20 -0.02 0.00 1.06 0.00 0.00 27.41 28.44 3kwo h HIS 22 CO 0.00 1.02 0.10 -0.97 0.86 0.00 0.00 177.93 178.94 3kwo h ASN 23 N 0.65 0.14 -0.98 2.45 -1.24 -0.91 -0.18 115.58 115.52 3kwo h ASN 23 Ca 0.06 0.01 0.05 0.00 0.71 0.00 0.00 56.30 57.13 3kwo h ASN 23 Cb 0.90 -0.01 -0.06 0.00 0.73 0.00 0.00 38.32 39.88 3kwo h ASN 23 CO 0.08 0.11 0.63 1.88 -1.29 0.00 0.00 177.43 178.85 3kwo h TYR 24 N 0.21 1.18 -0.56 0.67 0.05 -1.34 -1.18 116.97 116.00 3kwo h TYR 24 Ca 0.09 0.03 -0.07 0.00 0.05 0.00 0.00 58.73 58.82 3kwo h TYR 24 Cb 0.03 -0.39 -0.02 0.00 1.01 0.00 0.00 36.73 37.35 3kwo h TYR 24 CO -0.10 0.65 0.05 1.25 -1.05 0.00 0.00 178.16 178.96 3kwo h HIS 25 N 1.19 0.99 0.06 4.88 2.76 -0.81 -2.73 115.15 121.49 3kwo h HIS 25 Ca 0.41 -0.13 -0.30 0.00 -2.20 0.00 0.00 60.37 58.14 3kwo h HIS 25 Cb 0.08 -0.27 -0.03 0.00 1.55 0.00 0.00 27.41 28.74 3kwo h HIS 25 CO -0.01 0.86 -1.62 -1.49 -1.30 0.00 0.00 177.93 174.38 3kwo h TRP 26 N 0.87 0.23 -0.11 5.26 6.55 -0.81 -3.41 115.95 124.54 3kwo h TRP 26 Ca 0.17 -0.17 0.00 0.00 0.95 0.00 0.00 58.89 59.84 3kwo h TRP 26 Cb 0.44 -0.01 0.00 0.00 -0.86 0.00 0.00 29.16 28.73 3kwo h TRP 26 CO 0.03 1.26 0.00 0.09 -1.05 0.00 0.00 178.44 178.77 3kwo n ASN 27 N -3.29 2.07 -4.77 -3.49 5.03 -0.47 -4.97 115.26 105.38 3kwo n ASN 27 Ca -0.17 -1.60 -0.38 0.00 0.87 0.00 0.00 54.58 53.29 3kwo n ASN 27 Cb 1.04 -0.07 -0.02 0.00 -1.02 0.00 0.00 39.78 39.71 3kwo n ASN 27 CO 0.00 0.00 0.00 0.54 -1.83 0.00 0.00 177.26 175.97 3kwo s VAL 28 N -0.81 3.08 0.02 2.41 0.11 -1.03 -2.41 120.40 121.77 3kwo s VAL 28 Ca 0.12 0.92 0.05 0.00 -2.93 0.00 0.00 61.98 60.14 3kwo s VAL 28 Cb 0.08 -3.52 -0.02 0.00 -1.53 0.00 0.00 36.38 31.39 3kwo s VAL 28 CO 0.11 0.10 -0.14 -0.54 -3.33 0.00 0.00 175.10 171.29 3kwo s LYS 29 N -2.26 1.00 0.00 1.54 -0.14 0.52 -4.89 119.74 115.51 3kwo s LYS 29 Ca 0.57 -0.68 0.00 0.00 -1.36 0.00 0.00 55.97 54.50 3kwo s LYS 29 Cb -0.32 -1.00 0.00 0.00 -1.68 0.00 0.00 37.83 34.83 3kwo s LYS 29 CO 0.40 0.26 0.00 0.41 -0.76 0.00 0.00 175.35 175.66 3kwo n GLY 30 N 2.17 1.20 0.28 -3.33 0.00 -1.26 -3.93 105.19 100.32 3kwo n GLY 30 Ca -0.17 -2.25 0.05 0.00 0.00 0.00 0.00 46.02 43.66 3kwo n GLY 30 CO 0.00 0.00 0.00 -2.00 0.00 0.00 0.00 173.32 171.32 3kwo h LEU 31 N 0.00 0.27 -2.47 0.99 5.85 -2.01 -0.18 115.31 117.76 3kwo h LEU 31 Ca 0.00 -0.01 0.00 0.00 0.84 0.00 0.00 57.88 58.71 3kwo h LEU 31 Cb 0.00 -0.07 0.00 0.00 0.37 0.00 0.00 40.66 40.96 3kwo h LEU 31 CO 0.00 0.22 0.00 0.00 -0.34 0.00 0.00 178.44 178.32 3kwo n GLN 32 N -4.48 3.26 -0.24 1.25 3.00 -1.26 -4.58 117.38 114.33 3kwo n GLN 32 Ca 0.00 -1.84 0.01 0.00 -0.01 0.00 0.00 57.00 55.16 3kwo n GLN 32 Cb 0.09 -1.93 0.08 0.00 0.00 0.00 0.00 30.24 28.48 3kwo n GLN 32 CO 0.00 0.00 0.00 0.35 0.00 0.00 0.00 177.06 177.41 3kwo h PHE 33 N 2.35 -0.37 -0.23 1.08 3.57 -1.34 -1.17 116.94 120.83 3kwo h PHE 33 Ca 0.00 0.06 -0.16 0.00 3.53 0.00 0.00 57.97 61.40 3kwo h PHE 33 Cb 1.35 0.27 0.00 0.00 2.79 0.00 0.00 35.95 40.36 3kwo h PHE 33 CO 0.63 -0.30 -0.50 0.35 -2.23 0.00 0.00 178.31 176.26 3kwo h PHE 34 N 0.00 0.94 -0.59 0.41 3.57 -1.85 0.16 116.94 119.59 3kwo h PHE 34 Ca 0.34 -0.35 -0.09 0.00 3.53 0.00 0.00 57.97 61.40 3kwo h PHE 34 Cb 0.51 -0.17 -0.02 0.00 2.79 0.00 0.00 35.95 39.06 3kwo h PHE 34 CO -0.56 1.15 0.03 0.66 -2.23 0.00 0.00 178.31 177.35 3kwo h SER 35 N 0.47 0.98 -0.52 0.41 4.64 -1.81 0.36 113.55 118.08 3kwo h SER 35 Ca 0.00 -0.25 -0.09 0.00 -0.47 0.00 0.00 61.79 60.97 3kwo h SER 35 Cb 1.11 -0.26 -0.02 0.00 -0.31 0.00 0.00 62.40 62.92 3kwo h SER 35 CO 0.11 1.01 -0.04 0.40 -0.87 0.00 0.00 176.83 177.44 3kwo h ILE 36 N 0.93 1.27 -0.49 0.95 1.08 -0.97 -0.07 117.51 120.21 3kwo h ILE 36 Ca 0.17 -1.16 0.01 0.00 -0.39 0.00 0.00 64.86 63.49 3kwo h ILE 36 Cb 0.50 0.98 -0.02 0.00 -3.07 0.00 0.00 36.82 35.20 3kwo h ILE 36 CO 0.02 0.41 0.33 -0.74 -0.69 0.00 0.00 178.15 177.48 3kwo h HIS 37 N 0.80 0.62 -0.49 1.37 2.76 -0.38 -0.76 115.15 119.07 3kwo h HIS 37 Ca 0.14 0.01 -0.09 0.00 -2.20 0.00 0.00 60.37 58.23 3kwo h HIS 37 Cb 0.58 -0.21 -0.02 0.00 1.55 0.00 0.00 27.41 29.31 3kwo h HIS 37 CO 0.04 0.39 -0.06 0.93 -1.30 0.00 0.00 177.93 177.93 3kwo h GLU 38 N 0.67 0.86 -0.37 5.26 4.39 -0.72 -2.16 114.58 122.50 3kwo h GLU 38 Ca 0.18 -0.27 -0.08 0.00 0.34 0.00 0.00 59.36 59.53 3kwo h GLU 38 Cb -0.07 -0.08 -0.01 0.00 -0.10 0.00 0.00 28.75 28.49 3kwo h GLU 38 CO -0.04 0.90 -0.07 -0.92 -1.16 0.00 0.00 179.01 177.72 3kwo h TYR 39 N 0.78 0.79 0.00 4.33 3.20 -0.62 -2.65 116.97 122.80 3kwo h TYR 39 Ca 0.14 -0.16 -0.05 0.00 3.14 0.00 0.00 58.73 61.79 3kwo h TYR 39 Cb 0.56 -0.20 -0.01 0.00 1.54 0.00 0.00 36.73 38.62 3kwo h TYR 39 CO 0.03 0.84 -0.25 1.79 -1.64 0.00 0.00 178.16 178.93 3kwo h THR 40 N 0.51 0.52 0.00 1.81 1.35 -1.11 -1.37 112.91 114.63 3kwo h THR 40 Ca 0.10 -1.36 -0.00 0.00 -0.55 0.00 0.00 66.41 64.59 3kwo h THR 40 Cb 0.57 1.96 0.00 0.00 -1.73 0.00 0.00 68.15 68.95 3kwo h THR 40 CO 0.03 0.25 -0.00 -0.08 -0.25 0.00 0.00 175.52 175.47 3kwo h GLU 41 N 0.00 -0.01 -0.59 4.72 4.81 -1.20 0.12 114.58 122.43 3kwo h GLU 41 Ca -0.00 0.00 0.03 0.00 -0.13 0.00 0.00 59.36 59.26 3kwo h GLU 41 Cb 0.94 0.00 -0.04 0.00 0.63 0.00 0.00 28.75 30.28 3kwo h GLU 41 CO 0.03 0.30 0.36 -0.22 -0.73 0.00 0.00 179.01 178.75 3kwo h LYS 42 N -0.31 0.68 -0.46 1.92 1.63 -1.37 -1.48 116.57 117.18 3kwo h LYS 42 Ca -0.00 -0.04 0.01 0.00 -0.85 0.00 0.00 60.65 59.77 3kwo h LYS 42 Cb 0.31 -0.15 -0.03 0.00 -0.60 0.00 0.00 32.23 31.76 3kwo h LYS 42 CO 0.00 0.45 0.29 0.00 -3.45 0.00 0.00 179.45 176.75 3kwo h ALA 43 N 1.26 0.59 -0.04 5.00 0.00 -1.07 -1.47 119.26 123.53 3kwo h ALA 43 Ca 0.24 -0.02 -0.08 0.00 0.00 0.00 0.00 54.91 55.05 3kwo h ALA 43 Cb 0.03 -0.17 -0.01 0.00 0.00 0.00 0.00 17.79 17.65 3kwo h ALA 43 CO -0.11 0.01 -0.33 0.10 0.00 0.00 0.00 179.25 178.92 3kwo h TYR 44 N 0.60 0.08 -0.79 0.00 -0.00 -0.55 -2.73 116.97 113.58 3kwo h TYR 44 Ca 0.18 -0.02 -0.04 0.00 0.00 0.00 0.00 58.73 58.84 3kwo h TYR 44 Cb -0.04 -0.02 -0.04 0.00 0.00 0.00 0.00 36.73 36.63 3kwo h TYR 44 CO -0.05 0.40 0.33 0.93 -0.00 0.00 0.00 178.16 179.77 3kwo h GLU 45 N 0.07 1.18 -1.83 0.10 5.08 -0.75 -0.38 114.58 118.04 3kwo h GLU 45 Ca 0.01 -0.21 0.00 0.00 -1.00 0.00 0.00 59.36 58.16 3kwo h GLU 45 Cb 0.62 -0.20 0.00 0.00 0.50 0.00 0.00 28.75 29.68 3kwo h GLU 45 CO 0.05 0.95 0.00 0.39 -1.00 0.00 0.00 179.01 179.39 3kwo n GLU 46 N -4.28 0.20 0.00 2.33 1.02 -0.60 -1.88 120.64 117.43 3kwo n GLU 46 Ca 0.07 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 57.21 3kwo n GLU 46 Cb 0.18 -1.40 0.00 0.00 -0.02 0.00 0.00 31.44 30.20 3kwo n GLU 46 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 3kwo n ALA 48 N 1.08 0.00 -0.23 0.62 0.00 -0.15 -0.77 120.51 121.06 3kwo n ALA 48 Ca 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 53.44 53.37 3kwo n ALA 48 Cb 0.10 0.00 0.04 0.00 0.00 0.00 0.00 19.45 19.59 3kwo n ALA 48 CO 0.00 0.00 0.00 0.93 0.00 0.00 0.00 177.50 178.43 3kwo h GLU 49 N 0.00 0.97 -0.79 0.00 5.08 -1.64 -2.35 114.58 115.85 3kwo h GLU 49 Ca 0.00 -0.17 -0.04 0.00 -1.00 0.00 0.00 59.36 58.15 3kwo h GLU 49 Cb 0.00 -0.16 -0.04 0.00 0.50 0.00 0.00 28.75 29.05 3kwo h GLU 49 CO 0.00 0.80 0.34 1.25 -1.00 0.00 0.00 179.01 180.40 3kwo h LEU 50 N 0.91 1.07 -0.27 1.33 5.85 -1.23 -0.63 115.31 122.35 3kwo h LEU 50 Ca 0.22 -0.16 0.05 0.00 0.84 0.00 0.00 57.88 58.83 3kwo h LEU 50 Cb 0.19 -0.28 -0.05 0.00 0.37 0.00 0.00 40.66 40.89 3kwo h LEU 50 CO -0.02 0.93 -0.06 0.15 -0.34 0.00 0.00 178.44 179.11 3kwo h PHE 51 N 1.13 -0.12 -0.42 1.25 3.57 -1.78 -0.47 116.94 120.11 3kwo h PHE 51 Ca 0.27 0.02 -0.11 0.00 3.53 0.00 0.00 57.97 61.68 3kwo h PHE 51 Cb 0.18 0.09 -0.01 0.00 2.79 0.00 0.00 35.95 39.01 3kwo h PHE 51 CO 0.02 -0.10 -0.15 0.22 -2.23 0.00 0.00 178.31 176.06 3kwo h ASP 52 N 0.01 0.85 -0.43 0.41 3.58 -1.11 -2.36 116.42 117.37 3kwo h ASP 52 Ca 0.13 -0.38 -0.10 0.00 0.42 0.00 0.00 57.03 57.10 3kwo h ASP 52 Cb 0.19 -0.23 -0.02 0.00 1.72 0.00 0.00 39.33 40.99 3kwo h ASP 52 CO -0.27 1.04 -0.09 0.28 -2.88 0.00 0.00 179.24 177.33 3kwo h SER 53 N 0.66 0.87 -0.22 2.28 0.02 -0.93 -0.37 113.55 115.87 3kwo h SER 53 Ca 0.10 -0.26 -0.07 0.00 -0.84 0.00 0.00 61.79 60.71 3kwo h SER 53 Cb 0.70 -0.24 -0.00 0.00 0.14 0.00 0.00 62.40 63.00 3kwo h SER 53 CO 0.05 0.98 -0.15 0.00 -1.14 0.00 0.00 176.83 176.57 3kwo h ALA 55 N 0.68 0.23 -0.06 0.00 0.00 -1.26 -2.11 119.26 116.74 3kwo h ALA 55 Ca 0.04 0.01 -0.07 0.00 0.00 0.00 0.00 54.91 54.89 3kwo h ALA 55 Cb 0.67 -0.02 -0.01 0.00 0.00 0.00 0.00 17.79 18.43 3kwo h ALA 55 CO 0.04 -0.33 -0.29 0.93 0.00 0.00 0.00 179.25 179.60 3kwo h GLU 56 N 0.19 0.10 -0.48 0.00 5.08 -0.99 -0.95 114.58 117.54 3kwo h GLU 56 Ca 0.08 -0.03 -0.11 0.00 -1.00 0.00 0.00 59.36 58.29 3kwo h GLU 56 Cb 0.02 -0.01 -0.02 0.00 0.50 0.00 0.00 28.75 29.25 3kwo h GLU 56 CO -0.06 0.38 -0.15 -0.09 -1.00 0.00 0.00 179.01 178.09 3kwo h ARG 57 N 0.09 0.92 -0.68 2.33 9.65 -1.06 0.31 114.38 125.93 3kwo h ARG 57 Ca 0.01 -0.34 -0.03 0.00 -1.10 0.00 0.00 59.98 58.52 3kwo h ARG 57 Cb 0.56 -0.06 -0.03 0.00 -1.39 0.00 0.00 29.97 29.05 3kwo h ARG 57 CO 0.04 1.00 0.32 0.28 2.80 0.00 0.00 179.97 184.41 3kwo h VAL 58 N 0.81 1.23 -0.54 0.20 2.07 -0.71 -0.80 116.25 118.51 3kwo h VAL 58 Ca 0.12 -0.66 -0.08 0.00 0.82 0.00 0.00 66.70 66.91 3kwo h VAL 58 Cb 0.69 0.40 -0.02 0.00 -1.52 0.00 0.00 31.29 30.84 3kwo h VAL 58 CO 0.05 0.27 0.03 -0.07 0.02 0.00 0.00 177.57 177.87 3kwo h LEU 59 N 0.95 0.90 -1.55 2.57 3.38 -0.96 -1.72 115.31 118.88 3kwo h LEU 59 Ca 0.23 -0.29 -0.01 0.00 0.09 0.00 0.00 57.88 57.90 3kwo h LEU 59 Cb 0.13 -0.24 -0.02 0.00 0.09 0.00 0.00 40.66 40.62 3kwo h LEU 59 CO -0.03 0.97 0.19 1.56 0.09 0.00 0.00 178.44 181.22 3kwo h GLN 60 N 0.80 0.49 -0.08 1.13 4.20 -0.59 -1.04 115.11 120.02 3kwo h GLN 60 Ca 0.16 -0.05 0.00 0.00 0.06 0.00 0.00 58.65 58.82 3kwo h GLN 60 Cb 0.49 -0.10 0.00 0.00 0.30 0.00 0.00 27.48 28.16 3kwo h GLN 60 CO 0.02 0.37 0.00 1.28 -0.67 0.00 0.00 178.83 179.83 3kwo n LEU 61 N -4.43 0.48 0.00 1.46 4.77 -0.34 -4.90 117.00 114.04 3kwo n LEU 61 Ca 0.02 -0.23 0.00 0.00 -0.03 0.00 0.00 56.01 55.77 3kwo n LEU 61 Cb 0.10 -0.05 0.00 0.00 -2.33 0.00 0.00 43.42 41.14 3kwo n LEU 61 CO 0.36 0.12 0.00 0.61 -1.33 0.00 0.00 177.39 177.14 3kwo n GLY 62 N 0.70 0.62 3.75 -0.72 0.00 -0.39 -5.04 105.19 104.10 3kwo n GLY 62 Ca 0.06 -0.13 -0.26 0.00 0.00 0.00 0.00 46.02 45.70 3kwo n GLY 62 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 3kwo s GLU 63 N -0.45 2.21 -0.07 1.61 2.56 -0.70 -5.02 118.70 118.84 3kwo s GLU 63 Ca 0.00 -1.93 -0.15 0.00 0.00 0.00 0.00 54.97 52.89 3kwo s GLU 63 Cb 0.00 -1.93 -0.05 0.00 2.00 0.00 0.00 34.13 34.15 3kwo s GLU 63 CO 0.00 -0.18 0.40 0.15 -0.56 0.00 0.00 175.26 175.07 3kwo s LYS 64 N -3.92 4.09 0.82 4.30 1.02 -1.26 -3.62 119.74 121.16 3kwo s LYS 64 Ca 0.37 0.34 -0.11 0.00 0.02 0.00 0.00 55.97 56.59 3kwo s LYS 64 Cb 0.04 -3.32 0.08 0.00 -0.52 0.00 0.00 37.83 34.11 3kwo s LYS 64 CO 0.21 0.46 1.09 0.00 -0.92 0.00 0.00 175.35 176.18 3kwo s ALA 65 N -0.30 2.03 0.05 5.17 0.00 -1.26 -4.91 121.76 122.53 3kwo s ALA 65 Ca 0.23 -0.03 -0.30 0.00 0.00 0.00 0.00 51.96 51.86 3kwo s ALA 65 Cb -0.15 -3.18 -0.04 0.00 0.00 0.00 0.00 23.12 19.74 3kwo s ALA 65 CO 0.10 -1.92 1.03 0.42 0.00 0.00 0.00 175.76 175.40 3kwo s ILE 66 N -3.01 4.55 0.00 0.00 1.01 -1.26 -4.93 121.20 117.56 3kwo s ILE 66 Ca 0.62 1.90 0.00 0.00 0.00 0.00 0.00 60.65 63.17 3kwo s ILE 66 Cb -0.16 -4.22 0.00 0.00 0.01 0.00 0.00 42.46 38.09 3kwo s ILE 66 CO 0.56 0.19 0.24 0.35 0.00 0.00 0.00 174.94 176.28 3kwo n THR 67 N 3.57 0.00 -3.77 2.92 -2.24 -1.26 -5.02 114.28 108.48 3kwo n THR 67 Ca 0.06 -0.40 -0.36 0.00 -2.27 0.00 0.00 64.05 61.08 3kwo n THR 67 Cb 0.49 1.12 -0.09 0.00 -2.10 0.00 0.00 70.33 69.75 3kwo n THR 67 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 3kwo h GLN 69 N 7.13 0.00 -0.27 0.00 3.07 -1.99 -1.93 115.11 121.11 3kwo h GLN 69 Ca -0.39 0.00 -0.18 0.00 0.09 0.00 0.00 58.65 58.18 3kwo h GLN 69 Cb 1.16 0.00 0.00 0.00 0.08 0.00 0.00 27.48 28.73 3kwo h GLN 69 CO 0.69 0.07 -0.53 -0.22 0.09 0.00 0.00 178.83 178.93 3kwo h LYS 70 N 0.00 0.83 -0.52 0.06 3.64 -2.04 -2.90 116.57 115.66 3kwo h LYS 70 Ca -0.00 -0.54 -0.01 0.00 -1.27 0.00 0.00 60.65 58.83 3kwo h LYS 70 Cb 0.20 0.07 -0.02 0.00 -0.41 0.00 0.00 32.23 32.06 3kwo h LYS 70 CO 0.01 1.17 0.27 0.28 -2.27 0.00 0.00 179.45 178.91 3kwo h VAL 71 N 0.60 1.18 0.00 2.00 2.07 -1.86 -1.18 116.25 119.06 3kwo h VAL 71 Ca 0.01 -0.48 0.00 0.00 0.82 0.00 0.00 66.70 67.05 3kwo h VAL 71 Cb 1.14 0.55 0.00 0.00 -1.52 0.00 0.00 31.29 31.46 3kwo h VAL 71 CO 0.12 0.20 0.00 0.18 0.02 0.00 0.00 177.57 178.08 3kwo n LEU 72 N -4.63 0.00 0.00 2.57 4.77 -0.77 -1.26 117.00 117.68 3kwo n LEU 72 Ca 0.02 0.00 0.00 0.00 -0.03 0.00 0.00 56.01 56.00 3kwo n LEU 72 Cb 0.09 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.18 3kwo n LEU 72 CO 0.37 0.00 0.00 -0.62 -1.33 0.00 0.00 177.39 175.81 3kwo n GLU 74 N 0.33 0.00 0.08 3.23 1.02 -0.45 -2.44 120.64 122.41 3kwo n GLU 74 Ca 0.00 0.00 0.12 0.00 -0.02 0.00 0.00 57.16 57.26 3kwo n GLU 74 Cb 0.00 0.00 0.08 0.00 -0.02 0.00 0.00 31.44 31.50 3kwo n GLU 74 CO 0.00 0.00 0.00 -0.91 1.18 0.00 0.00 177.13 177.40 3kwo h ASN 75 N 0.00 0.00 -3.43 1.62 4.21 -1.44 -3.47 115.58 113.07 3kwo h ASN 75 Ca 0.00 -0.14 -0.53 0.00 1.21 0.00 0.00 56.30 56.84 3kwo h ASN 75 Cb 0.00 0.00 0.06 0.00 -1.12 0.00 0.00 38.32 37.26 3kwo h ASN 75 CO 0.00 0.07 0.77 0.00 -1.29 0.00 0.00 177.43 176.98 3kwo s ALA 76 N -3.26 3.63 0.00 -0.83 0.00 -1.02 -4.84 121.76 115.44 3kwo s ALA 76 Ca 0.03 1.37 0.00 0.00 0.00 0.00 0.00 51.96 53.36 3kwo s ALA 76 Cb 0.12 -3.57 0.00 0.00 0.00 0.00 0.00 23.12 19.67 3kwo s ALA 76 CO 0.76 -0.78 0.64 1.63 0.00 0.00 0.00 175.76 178.01 3kwo n LYS 77 N 2.13 1.04 -1.17 0.00 5.02 -1.26 -5.02 118.16 118.90 3kwo n LYS 77 Ca 0.06 -0.85 -0.30 0.00 -2.02 0.00 0.00 58.31 55.20 3kwo n LYS 77 Cb 0.40 -0.81 0.14 0.00 -0.02 0.00 0.00 35.03 34.74 3kwo n LYS 77 CO 0.00 0.00 0.00 -1.54 -0.52 0.00 0.00 177.40 175.34 3kwo s SER 78 N -0.41 3.51 0.23 4.39 1.04 -1.26 -4.90 113.70 116.29 3kwo s SER 78 Ca 0.00 1.56 -0.32 0.00 0.48 0.00 0.00 55.95 57.67 3kwo s SER 78 Cb 0.00 -2.24 -0.13 0.00 0.10 0.00 0.00 66.02 63.76 3kwo s SER 78 CO 0.00 -2.63 1.56 -2.65 0.98 0.00 0.00 173.24 170.51 3kwo n PRO 79 N -3.88 2.38 -2.83 4.02 -0.02 -1.26 -4.97 135.00 128.44 3kwo n PRO 79 Ca 0.07 0.85 -0.37 0.00 -2.02 0.00 0.00 63.50 62.04 3kwo n PRO 79 Cb 0.55 -2.61 -0.06 0.00 -0.02 0.00 0.00 33.50 31.36 3kwo n PRO 79 CO 0.00 0.00 0.00 0.15 1.98 0.00 0.00 175.50 177.63 3kwo s LYS 80 N 0.22 4.51 -0.09 -0.52 1.02 -1.26 -5.07 119.74 118.54 3kwo s LYS 80 Ca 0.71 1.24 0.02 0.00 0.02 0.00 0.00 55.97 57.96 3kwo s LYS 80 Cb -0.59 -2.77 0.02 0.00 -0.52 0.00 0.00 37.83 33.96 3kwo s LYS 80 CO 0.43 0.28 -0.13 0.14 -0.92 0.00 0.00 175.35 175.14 3kwo s VAL 81 N -1.64 1.31 -0.50 3.17 -7.23 -1.26 -5.02 120.40 109.23 3kwo s VAL 81 Ca 0.50 -0.54 0.02 0.00 -1.81 0.00 0.00 61.98 60.15 3kwo s VAL 81 Cb -0.18 -1.21 0.48 0.00 0.56 0.00 0.00 36.38 36.03 3kwo s VAL 81 CO 0.23 0.40 1.72 0.00 -0.31 0.00 0.00 175.10 177.14 3kwo n ALA 82 N 4.18 5.70 -2.44 1.32 0.00 -1.26 -4.96 120.51 123.06 3kwo n ALA 82 Ca -0.19 -3.50 -0.23 0.00 0.00 0.00 0.00 53.44 49.52 3kwo n ALA 82 Cb 0.51 -1.22 -0.10 0.00 0.00 0.00 0.00 19.45 18.64 3kwo n ALA 82 CO 0.00 0.00 0.00 0.15 0.00 0.00 0.00 177.50 177.65 3kwo s LYS 83 N -3.67 1.55 0.00 0.00 1.02 -1.26 -5.05 119.74 112.34 3kwo s LYS 83 Ca 0.58 -1.66 0.14 0.00 0.02 0.00 0.00 55.97 55.05 3kwo s LYS 83 Cb 0.47 -1.63 0.23 0.00 -0.52 0.00 0.00 37.83 36.38 3kwo s LYS 83 CO 0.01 0.31 1.06 -0.40 -0.92 0.00 0.00 175.35 175.42 3kwo n ASP 84 N -0.33 0.33 -3.68 2.83 5.68 -1.26 -5.05 116.55 115.08 3kwo n ASP 84 Ca -0.08 -1.93 -0.09 0.00 -0.50 0.00 0.00 54.79 52.19 3kwo n ASP 84 Cb 0.59 -0.14 -0.10 0.00 -1.14 0.00 0.00 41.12 40.34 3kwo n ASP 84 CO 0.00 0.00 0.00 0.00 -1.33 0.00 0.00 177.20 175.87 3kwo s PHE 86 N 1.47 0.36 0.61 0.00 0.08 -1.01 -5.00 117.98 114.49 3kwo s PHE 86 Ca -0.10 -0.52 -0.07 0.00 0.12 0.00 0.00 56.93 56.36 3kwo s PHE 86 Cb -0.07 -0.24 0.01 0.00 -0.57 0.00 0.00 43.02 42.15 3kwo s PHE 86 CO -0.15 -0.16 0.94 0.95 -0.10 0.00 0.00 175.22 176.70 3kwo s THR 87 N -1.43 3.63 0.21 0.64 -4.23 -1.26 -0.35 115.64 112.85 3kwo s THR 87 Ca -0.14 0.10 -0.10 0.00 -1.18 0.00 0.00 61.69 60.37 3kwo s THR 87 Cb -0.10 -3.46 0.17 0.00 1.34 0.00 0.00 72.50 70.45 3kwo s THR 87 CO -0.01 -0.50 1.89 -0.65 -0.54 0.00 0.00 174.62 174.81 3kwo h PRO 88 N -0.27 1.04 -0.22 3.99 0.11 -1.95 -1.67 132.00 133.02 3kwo h PRO 88 Ca -0.45 -0.06 -0.08 0.00 0.11 0.00 0.00 66.00 65.51 3kwo h PRO 88 Cb 1.26 -0.23 -0.01 0.00 0.11 0.00 0.00 31.00 32.12 3kwo h PRO 88 CO 0.61 0.69 -0.21 -0.07 -0.21 0.00 0.00 178.00 178.81 3kwo h LEU 89 N 1.07 0.39 -0.38 2.35 3.38 -1.95 -2.12 115.31 118.06 3kwo h LEU 89 Ca 0.29 -0.11 -0.01 0.00 0.09 0.00 0.00 57.88 58.14 3kwo h LEU 89 Cb -0.12 -0.10 -0.02 0.00 0.09 0.00 0.00 40.66 40.50 3kwo h LEU 89 CO -0.06 0.61 0.20 -0.33 0.09 0.00 0.00 178.44 178.95 3kwo h GLU 90 N 0.36 0.53 -0.16 1.13 5.08 -1.81 -1.77 114.58 117.94 3kwo h GLU 90 Ca 0.06 -0.07 0.04 0.00 -1.00 0.00 0.00 59.36 58.39 3kwo h GLU 90 Cb 0.57 -0.10 -0.04 0.00 0.50 0.00 0.00 28.75 29.68 3kwo h GLU 90 CO 0.04 0.45 -0.10 0.28 -1.00 0.00 0.00 179.01 178.68 3kwo h VAL 91 N 0.48 0.71 -0.82 3.13 2.07 -1.14 0.13 116.25 120.81 3kwo h VAL 91 Ca 0.13 0.00 0.03 0.00 0.82 0.00 0.00 66.70 67.68 3kwo h VAL 91 Cb 0.08 0.71 -0.05 0.00 -1.52 0.00 0.00 31.29 30.51 3kwo h VAL 91 CO -0.02 0.00 0.53 0.40 0.02 0.00 0.00 177.57 178.50 3kwo h ILE 92 N -0.09 1.14 -0.65 4.57 2.04 -1.30 0.21 117.51 123.43 3kwo h ILE 92 Ca 0.09 -0.35 -0.03 0.00 1.00 0.00 0.00 64.86 65.57 3kwo h ILE 92 Cb 0.23 0.02 -0.03 0.00 -0.74 0.00 0.00 36.82 36.30 3kwo h ILE 92 CO -0.22 0.19 0.28 -0.08 0.00 0.00 0.00 178.15 178.32 3kwo h GLU 93 N 1.03 0.96 -0.35 2.37 4.57 -1.14 -0.07 114.58 121.96 3kwo h GLU 93 Ca 0.32 -0.16 -0.06 0.00 -1.18 0.00 0.00 59.36 58.28 3kwo h GLU 93 Cb -0.01 -0.16 -0.01 0.00 -0.16 0.00 0.00 28.75 28.40 3kwo h GLU 93 CO -0.11 0.79 -0.03 -0.07 -1.18 0.00 0.00 179.01 178.41 3kwo h LEU 94 N 0.91 0.62 -1.11 1.64 3.38 -0.23 -2.55 115.31 117.97 3kwo h LEU 94 Ca 0.22 -0.33 0.02 0.00 0.09 0.00 0.00 57.88 57.88 3kwo h LEU 94 Cb 0.17 -0.17 -0.05 0.00 0.09 0.00 0.00 40.66 40.70 3kwo h LEU 94 CO -0.02 0.80 0.60 0.40 0.09 0.00 0.00 178.44 180.31 3kwo h ILE 95 N 0.43 1.19 -0.32 1.22 2.04 -0.48 -0.21 117.51 121.37 3kwo h ILE 95 Ca 0.09 -0.41 0.06 0.00 1.00 0.00 0.00 64.86 65.61 3kwo h ILE 95 Cb 0.50 -0.10 -0.06 0.00 -0.74 0.00 0.00 36.82 36.43 3kwo h ILE 95 CO 0.02 0.22 -0.07 0.50 0.00 0.00 0.00 178.15 178.82 3kwo h LYS 96 N 1.18 0.02 -0.59 2.37 3.64 -0.81 0.26 116.57 122.64 3kwo h LYS 96 Ca 0.35 -0.00 -0.00 0.00 -1.27 0.00 0.00 60.65 59.73 3kwo h LYS 96 Cb -0.05 -0.00 -0.03 0.00 -0.41 0.00 0.00 32.23 31.74 3kwo h LYS 96 CO -0.09 0.01 0.37 1.96 -2.27 0.00 0.00 179.45 179.43 3kwo h GLN 97 N 0.02 0.80 -0.78 1.90 1.08 -0.93 0.16 115.11 117.35 3kwo h GLN 97 Ca 0.16 -0.06 -0.04 0.00 -1.45 0.00 0.00 58.65 57.25 3kwo h GLN 97 Cb 0.23 -0.17 -0.03 0.00 -0.05 0.00 0.00 27.48 27.46 3kwo h GLN 97 CO -0.32 0.56 0.34 -0.44 -0.95 0.00 0.00 178.83 178.02 3kwo h ASP 98 N 0.80 1.05 0.30 1.46 3.32 -0.63 -0.95 116.42 121.77 3kwo h ASP 98 Ca 0.21 -0.16 -0.18 0.00 0.02 0.00 0.00 57.03 56.92 3kwo h ASP 98 Cb -0.04 -0.27 -0.01 0.00 0.22 0.00 0.00 39.33 39.23 3kwo h ASP 98 CO -0.04 0.92 -0.73 1.88 -1.72 0.00 0.00 179.24 179.55 3kwo h TYR 99 N 1.12 0.50 -0.69 4.55 -1.99 -0.03 -1.44 116.97 118.99 3kwo h TYR 99 Ca 0.26 -0.22 -0.00 0.00 2.00 0.00 0.00 58.73 60.76 3kwo h TYR 99 Cb 0.18 -0.08 -0.03 0.00 2.00 0.00 0.00 36.73 38.80 3kwo h TYR 99 CO 0.02 0.98 0.42 0.93 -0.00 0.00 0.00 178.16 180.50 3kwo h GLU 100 N 0.25 0.94 -0.13 4.88 5.08 -0.49 0.40 114.58 125.51 3kwo h GLU 100 Ca -0.03 -0.09 -0.00 0.00 -1.00 0.00 0.00 59.36 58.24 3kwo h GLU 100 Cb 1.31 -0.20 -0.01 0.00 0.50 0.00 0.00 28.75 30.35 3kwo h GLU 100 CO 0.12 0.67 0.07 -0.92 -1.00 0.00 0.00 179.01 177.95 3kwo h TYR 101 N 0.94 0.18 -0.62 4.33 3.20 -0.97 -1.99 116.97 122.04 3kwo h TYR 101 Ca 0.25 -0.01 0.01 0.00 3.14 0.00 0.00 58.73 62.12 3kwo h TYR 101 Cb -0.03 -0.06 -0.03 0.00 1.54 0.00 0.00 36.73 38.15 3kwo h TYR 101 CO -0.01 0.20 0.41 -0.07 -1.64 0.00 0.00 178.16 177.04 3kwo h LEU 102 N 0.11 0.70 -0.75 2.82 3.38 -1.08 -1.71 115.31 118.79 3kwo h LEU 102 Ca 0.05 -0.02 -0.00 0.00 0.09 0.00 0.00 57.88 58.00 3kwo h LEU 102 Cb 0.08 -0.17 -0.04 0.00 0.09 0.00 0.00 40.66 40.62 3kwo h LEU 102 CO -0.01 0.51 0.45 0.25 0.09 0.00 0.00 178.44 179.73 3kwo h LEU 103 N 0.83 0.90 -0.86 1.67 5.85 -0.72 0.18 115.31 123.17 3kwo h LEU 103 Ca 0.23 -0.07 -0.06 0.00 0.84 0.00 0.00 57.88 58.82 3kwo h LEU 103 Cb -0.08 -0.23 -0.03 0.00 0.37 0.00 0.00 40.66 40.69 3kwo h LEU 103 CO -0.06 0.70 0.14 0.00 -0.34 0.00 0.00 178.44 178.88 3kwo h ALA 104 N 1.24 1.07 -0.37 1.25 0.00 -1.01 -1.26 119.26 120.17 3kwo h ALA 104 Ca 0.27 -0.24 -0.15 0.00 0.00 0.00 0.00 54.91 54.79 3kwo h ALA 104 Cb -0.03 -0.24 -0.01 0.00 0.00 0.00 0.00 17.79 17.51 3kwo h ALA 104 CO -0.05 0.61 -0.36 0.93 0.00 0.00 0.00 179.25 180.39 3kwo h GLU 105 N 0.94 0.86 -0.79 0.00 4.39 -0.57 -1.76 114.58 117.65 3kwo h GLU 105 Ca 0.20 -0.43 -0.03 0.00 0.34 0.00 0.00 59.36 59.44 3kwo h GLU 105 Cb 0.35 0.00 -0.04 0.00 -0.10 0.00 0.00 28.75 28.97 3kwo h GLU 105 CO 0.00 1.08 0.38 0.74 -1.16 0.00 0.00 179.01 180.05 3kwo h PHE 106 N 0.71 1.14 -0.76 4.33 0.04 -0.36 -0.63 116.94 121.41 3kwo h PHE 106 Ca 0.07 -0.05 -0.04 0.00 2.80 0.00 0.00 57.97 60.75 3kwo h PHE 106 Cb 0.93 -0.35 -0.03 0.00 2.20 0.00 0.00 35.95 38.69 3kwo h PHE 106 CO 0.05 0.83 0.34 0.87 -0.60 0.00 0.00 178.31 179.80 3kwo h LYS 107 N 1.13 1.11 -0.48 1.51 1.57 -1.06 0.16 116.57 120.50 3kwo h LYS 107 Ca 0.27 -0.17 -0.09 0.00 -1.87 0.00 0.00 60.65 58.79 3kwo h LYS 107 Cb 0.12 -0.19 -0.02 0.00 0.08 0.00 0.00 32.23 32.21 3kwo h LYS 107 CO -0.03 0.87 -0.05 0.87 -0.57 0.00 0.00 179.45 180.54 3kwo h LYS 108 N 1.09 0.84 -0.44 3.15 1.57 -0.66 -1.80 116.57 120.32 3kwo h LYS 108 Ca 0.26 -0.26 -0.02 0.00 -1.87 0.00 0.00 60.65 58.76 3kwo h LYS 108 Cb 0.16 -0.08 -0.02 0.00 0.08 0.00 0.00 32.23 32.36 3kwo h LYS 108 CO -0.03 0.87 0.19 1.25 -0.57 0.00 0.00 179.45 181.17 3kwo h LEU 109 N 0.77 0.59 -0.43 2.94 5.85 -0.73 -1.67 115.31 122.64 3kwo h LEU 109 Ca 0.14 -0.15 0.00 0.00 0.84 0.00 0.00 57.88 58.71 3kwo h LEU 109 Cb 0.53 -0.15 -0.02 0.00 0.37 0.00 0.00 40.66 41.39 3kwo h LEU 109 CO 0.03 0.58 0.27 -1.13 -0.34 0.00 0.00 178.44 177.85 3kwo h ASN 110 N 0.57 0.50 -0.38 1.25 -1.24 -0.68 0.55 115.58 116.15 3kwo h ASN 110 Ca 0.15 -0.03 0.04 0.00 0.71 0.00 0.00 56.30 57.17 3kwo h ASN 110 Cb 0.16 -0.12 -0.04 0.00 0.73 0.00 0.00 38.32 39.04 3kwo h ASN 110 CO -0.02 0.38 0.14 -0.33 -1.29 0.00 0.00 177.43 176.31 3kwo h GLU 111 N 0.57 0.29 -0.75 6.67 5.08 -1.18 0.21 114.58 125.47 3kwo h GLU 111 Ca 0.15 -0.02 -0.04 0.00 -1.00 0.00 0.00 59.36 58.46 3kwo h GLU 111 Cb -0.04 -0.06 -0.03 0.00 0.50 0.00 0.00 28.75 29.11 3kwo h GLU 111 CO -0.03 0.19 0.31 0.00 -1.00 0.00 0.00 179.01 178.48 3kwo h ALA 112 N 1.24 1.14 -0.38 3.43 0.00 -0.98 -1.59 119.26 122.13 3kwo h ALA 112 Ca 0.17 -0.18 -0.12 0.00 0.00 0.00 0.00 54.91 54.79 3kwo h ALA 112 Cb 0.15 -0.30 -0.01 0.00 0.00 0.00 0.00 17.79 17.63 3kwo h ALA 112 CO -0.17 0.62 -0.23 0.00 0.00 0.00 0.00 179.25 179.47 3kwo h ALA 113 N 1.26 0.53 -0.38 0.00 0.00 -0.26 -2.15 119.26 118.27 3kwo h ALA 113 Ca 0.25 -0.38 -0.08 0.00 0.00 0.00 0.00 54.91 54.70 3kwo h ALA 113 Cb 0.18 -0.13 -0.02 0.00 0.00 0.00 0.00 17.79 17.83 3kwo h ALA 113 CO -0.02 0.52 -0.10 0.93 0.00 0.00 0.00 179.25 180.58 3kwo h GLU 114 N 0.62 0.66 -0.76 0.00 5.08 -0.75 0.62 114.58 120.05 3kwo h GLU 114 Ca 0.08 -0.20 -0.06 0.00 -1.00 0.00 0.00 59.36 58.18 3kwo h GLU 114 Cb 0.79 -0.07 -0.03 0.00 0.50 0.00 0.00 28.75 29.95 3kwo h GLU 114 CO 0.06 0.74 0.25 0.87 -1.00 0.00 0.00 179.01 179.94 3kwo h LYS 115 N 0.61 1.17 -0.04 2.33 1.57 -1.07 -2.19 116.57 118.95 3kwo h LYS 115 Ca 0.11 -0.24 0.00 0.00 -1.87 0.00 0.00 60.65 58.65 3kwo h LYS 115 Cb 0.52 -0.17 0.00 0.00 0.08 0.00 0.00 32.23 32.66 3kwo h LYS 115 CO 0.03 0.98 0.00 0.39 -0.57 0.00 0.00 179.45 180.28 3kwo n GLU 116 N -4.25 1.16 -4.01 3.15 1.02 -0.83 -4.91 120.64 111.97 3kwo n GLU 116 Ca 0.06 -0.25 -0.32 0.00 -0.02 0.00 0.00 57.16 56.63 3kwo n GLU 116 Cb 0.22 -1.28 0.01 0.00 -0.02 0.00 0.00 31.44 30.37 3kwo n GLU 116 CO 0.00 0.00 0.00 0.43 1.18 0.00 0.00 177.13 178.74 3kwo n SER 117 N -0.51 -4.30 -4.30 1.62 7.64 -0.80 -4.92 113.62 108.05 3kwo n SER 117 Ca 0.13 -0.85 -0.45 0.00 1.01 0.00 0.00 58.87 58.70 3kwo n SER 117 Cb 0.11 -3.52 -0.03 0.00 -1.01 0.00 0.00 64.21 59.76 3kwo n SER 117 CO 0.00 0.00 0.00 -0.62 -3.01 0.00 0.00 175.04 171.41 3kwo s ASP 118 N -3.32 6.68 0.41 6.43 -1.08 0.14 -4.89 116.67 121.05 3kwo s ASP 118 Ca 0.68 -2.91 0.11 0.00 -0.52 0.00 0.00 52.55 49.91 3kwo s ASP 118 Cb -0.35 -2.16 0.85 0.00 -1.46 0.00 0.00 42.92 39.80 3kwo s ASP 118 CO 0.86 -0.49 1.95 0.71 0.52 0.00 0.00 175.17 178.73 3kwo h THR 119 N 4.60 1.15 0.04 1.71 1.35 -1.91 -1.71 112.91 118.14 3kwo h THR 119 Ca 0.11 -0.67 -0.00 0.00 -0.55 0.00 0.00 66.41 65.30 3kwo h THR 119 Cb 0.99 1.17 0.00 0.00 -1.73 0.00 0.00 68.15 68.59 3kwo h THR 119 CO 0.80 0.21 -0.02 0.74 -0.25 0.00 0.00 175.52 177.00 3kwo h THR 120 N 0.20 1.21 -0.60 6.82 2.02 -1.97 -0.40 112.91 120.19 3kwo h THR 120 Ca 0.04 -0.79 -0.06 0.00 0.77 0.00 0.00 66.41 66.38 3kwo h THR 120 Cb 0.32 1.73 -0.03 0.00 -1.74 0.00 0.00 68.15 68.43 3kwo h THR 120 CO 0.02 0.20 0.15 0.74 0.37 0.00 0.00 175.52 176.99 3kwo h THR 121 N -0.39 1.24 -0.67 3.16 2.02 -1.95 -2.31 112.91 114.01 3kwo h THR 121 Ca -0.00 -0.87 -0.01 0.00 0.77 0.00 0.00 66.41 66.29 3kwo h THR 121 Cb 0.36 0.62 -0.03 0.00 -1.74 0.00 0.00 68.15 67.36 3kwo h THR 121 CO 0.01 0.33 0.37 0.00 0.37 0.00 0.00 175.52 176.60 3kwo h ALA 122 N 1.26 0.85 -0.84 6.16 0.00 -1.22 -0.96 119.26 124.51 3kwo h ALA 122 Ca 0.19 -0.10 -0.03 0.00 0.00 0.00 0.00 54.91 54.97 3kwo h ALA 122 Cb 0.32 -0.27 -0.04 0.00 0.00 0.00 0.00 17.79 17.81 3kwo h ALA 122 CO -0.00 0.36 0.42 0.00 0.00 0.00 0.00 179.25 180.03 3kwo h ALA 123 N 1.18 1.09 -0.27 0.00 0.00 -0.83 0.41 119.26 120.84 3kwo h ALA 123 Ca 0.23 -0.15 0.00 0.00 0.00 0.00 0.00 54.91 54.99 3kwo h ALA 123 Cb 0.03 -0.33 -0.01 0.00 0.00 0.00 0.00 17.79 17.47 3kwo h ALA 123 CO -0.04 0.64 0.18 0.35 0.00 0.00 0.00 179.25 180.38 3kwo h PHE 124 N 1.19 0.34 -0.49 0.00 3.57 -1.13 -0.92 116.94 119.51 3kwo h PHE 124 Ca 0.29 0.01 -0.06 0.00 3.53 0.00 0.00 57.97 61.74 3kwo h PHE 124 Cb 0.10 -0.12 -0.02 0.00 2.79 0.00 0.00 35.95 38.70 3kwo h PHE 124 CO 0.01 0.22 0.07 0.00 -2.23 0.00 0.00 178.31 176.38 3kwo h ALA 125 N 1.10 0.65 -0.23 2.41 0.00 -0.71 -2.78 119.26 119.70 3kwo h ALA 125 Ca 0.10 -0.24 -0.10 0.00 0.00 0.00 0.00 54.91 54.67 3kwo h ALA 125 Cb -0.04 -0.18 -0.01 0.00 0.00 0.00 0.00 17.79 17.55 3kwo h ALA 125 CO -0.02 0.39 -0.29 1.96 0.00 0.00 0.00 179.25 181.29 3kwo h GLN 126 N 0.69 0.46 -0.49 0.00 4.20 -0.69 0.59 115.11 119.87 3kwo h GLN 126 Ca 0.15 -0.18 -0.08 0.00 0.06 0.00 0.00 58.65 58.59 3kwo h GLN 126 Cb 0.41 -0.02 -0.02 0.00 0.30 0.00 0.00 27.48 28.15 3kwo h GLN 126 CO 0.01 0.70 -0.03 0.93 -0.67 0.00 0.00 178.83 179.77 3kwo h GLU 127 N 0.40 0.84 -0.18 1.46 5.08 -1.10 -1.63 114.58 119.45 3kwo h GLU 127 Ca 0.05 -0.25 -0.20 0.00 -1.00 0.00 0.00 59.36 57.97 3kwo h GLU 127 Cb 0.71 -0.09 0.00 0.00 0.50 0.00 0.00 28.75 29.88 3kwo h GLU 127 CO 0.05 0.86 -0.67 -0.91 -1.00 0.00 0.00 179.01 177.35 3kwo h ASN 128 N 0.78 0.81 -0.64 1.42 2.35 -1.17 -2.12 115.58 117.00 3kwo h ASN 128 Ca 0.14 -0.49 0.07 0.00 -0.55 0.00 0.00 56.30 55.47 3kwo h ASN 128 Cb 0.51 -0.24 -0.06 0.00 0.05 0.00 0.00 38.32 38.59 3kwo h ASN 128 CO 0.03 1.26 0.33 0.40 -1.65 0.00 0.00 177.43 177.80 3kwo h ILE 129 N 0.50 0.93 -0.45 2.81 2.04 -0.68 -0.38 117.51 122.29 3kwo h ILE 129 Ca -0.02 -0.21 -0.05 0.00 1.00 0.00 0.00 64.86 65.58 3kwo h ILE 129 Cb 1.27 0.26 -0.02 0.00 -0.74 0.00 0.00 36.82 37.59 3kwo h ILE 129 CO 0.13 0.11 0.09 0.00 0.00 0.00 0.00 178.15 178.48 3kwo h ALA 130 N 1.36 0.59 -0.26 1.87 0.00 -1.24 0.34 119.26 121.92 3kwo h ALA 130 Ca 0.29 -0.21 0.00 0.00 0.00 0.00 0.00 54.91 55.00 3kwo h ALA 130 Cb 0.23 -0.17 -0.01 0.00 0.00 0.00 0.00 17.79 17.83 3kwo h ALA 130 CO -0.20 0.30 0.17 -0.22 0.00 0.00 0.00 179.25 179.29 3kwo h LYS 131 N 0.60 0.33 0.00 0.00 3.64 -0.91 -2.16 116.57 118.06 3kwo h LYS 131 Ca 0.14 -0.02 -0.15 0.00 -1.27 0.00 0.00 60.65 59.34 3kwo h LYS 131 Cb 0.35 -0.07 -0.02 0.00 -0.41 0.00 0.00 32.23 32.08 3kwo h LYS 131 CO 0.01 0.22 -0.73 1.88 -2.27 0.00 0.00 179.45 178.55 3kwo h TYR 132 N 0.34 0.00 -0.61 1.91 0.05 -0.96 -1.52 116.97 116.18 3kwo h TYR 132 Ca 0.10 0.00 -0.10 0.00 0.05 0.00 0.00 58.73 58.78 3kwo h TYR 132 Cb -0.03 0.00 -0.02 0.00 1.01 0.00 0.00 36.73 37.69 3kwo h TYR 132 CO -0.06 0.73 0.01 0.93 -1.05 0.00 0.00 178.16 178.71 3kwo h GLU 133 N 0.00 1.07 -0.14 4.88 5.08 -0.72 0.11 114.58 124.85 3kwo h GLU 133 Ca -0.01 -0.34 -0.05 0.00 -1.00 0.00 0.00 59.36 57.97 3kwo h GLU 133 Cb 1.35 -0.10 -0.00 0.00 0.50 0.00 0.00 28.75 30.49 3kwo h GLU 133 CO 0.09 1.04 -0.10 -0.22 -1.00 0.00 0.00 179.01 178.82 3kwo h LYS 134 N 0.97 0.32 -0.71 2.33 3.64 -1.28 -2.29 116.57 119.55 3kwo h LYS 134 Ca 0.17 -0.15 -0.06 0.00 -1.27 0.00 0.00 60.65 59.34 3kwo h LYS 134 Cb 0.55 -0.00 -0.03 0.00 -0.41 0.00 0.00 32.23 32.34 3kwo h LYS 134 CO 0.03 0.68 0.22 1.03 -2.27 0.00 0.00 179.45 179.14 3kwo h SER 135 N -0.04 1.03 -0.20 4.20 0.87 -1.18 -2.61 113.55 115.62 3kwo h SER 135 Ca 0.03 -0.21 -0.04 0.00 -1.23 0.00 0.00 61.79 60.34 3kwo h SER 135 Cb 0.60 -0.27 -0.02 0.00 -0.44 0.00 0.00 62.40 62.28 3kwo h SER 135 CO 0.03 0.96 0.01 -0.07 -0.53 0.00 0.00 176.83 177.23 3kwo h LEU 136 N 1.04 0.43 -0.48 2.23 3.38 -0.78 0.11 115.31 121.24 3kwo h LEU 136 Ca 0.23 -0.07 0.00 0.00 0.09 0.00 0.00 57.88 58.13 3kwo h LEU 136 Cb 0.30 -0.11 0.00 0.00 0.09 0.00 0.00 40.66 40.94 3kwo h LEU 136 CO -0.01 0.49 0.00 1.87 0.09 0.00 0.00 178.44 180.88 3kwo n TRP 137 N -4.31 0.00 0.00 1.13 -0.00 -0.87 -0.69 117.44 112.71 3kwo n TRP 137 Ca 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 57.50 57.51 3kwo n TRP 137 Cb 0.22 0.00 0.00 0.00 -0.00 0.00 0.00 31.31 31.53 3kwo n TRP 137 CO 0.00 0.00 0.00 -0.89 -0.00 0.00 0.00 177.69 176.80 3kwo n ILE 139 N -0.02 0.00 -0.24 5.87 5.41 0.39 -1.75 119.36 129.01 3kwo n ILE 139 Ca 0.00 0.00 -0.01 0.00 1.00 0.00 0.00 62.75 63.74 3kwo n ILE 139 Cb 0.00 0.00 0.10 0.00 -0.71 0.00 0.00 39.64 39.03 3kwo n ILE 139 CO 0.00 0.00 0.00 1.23 0.00 0.00 0.00 176.55 177.78 3kwo h GLY 140 N 0.00 1.02 1.71 7.39 0.00 -1.15 -1.84 103.07 110.21 3kwo h GLY 140 Ca 0.00 -0.28 -0.12 0.00 0.00 0.00 0.00 47.33 46.94 3kwo h GLY 140 CO 0.00 0.17 -0.43 0.00 0.00 0.00 0.00 176.54 176.28 3kwo h ALA 141 N 1.36 1.01 -0.24 3.60 0.00 -1.59 -1.59 119.26 121.81 3kwo h ALA 141 Ca 0.31 -0.43 -0.02 0.00 0.00 0.00 0.00 54.91 54.76 3kwo h ALA 141 Cb 0.19 -0.09 -0.01 0.00 0.00 0.00 0.00 17.79 17.87 3kwo h ALA 141 CO -0.18 0.62 0.04 1.15 0.00 0.00 0.00 179.25 180.88 3kwo h THR 142 N 0.26 1.13 0.00 0.00 2.02 -1.63 -2.90 112.91 111.79 3kwo h THR 142 Ca 0.02 -0.45 0.00 0.00 0.77 0.00 0.00 66.41 66.75 3kwo h THR 142 Cb 0.87 0.90 0.00 0.00 -1.74 0.00 0.00 68.15 68.18 3kwo h THR 142 CO 0.07 0.16 -0.95 0.18 0.37 0.00 0.00 175.52 175.35 3kwo n LEU 143 N -4.39 0.68 -4.82 2.58 4.77 -0.85 -4.94 117.00 110.04 3kwo n LEU 143 Ca 0.00 0.16 -0.30 0.00 -0.03 0.00 0.00 56.01 55.84 3kwo n LEU 143 Cb 0.16 -0.11 0.07 0.00 -2.33 0.00 0.00 43.42 41.22 3kwo n LEU 143 CO 0.36 -0.06 0.71 -1.10 -1.33 0.00 0.00 177.39 175.98 3kwo s GLN 144 N -3.26 2.50 0.02 3.23 -0.21 -0.66 -5.10 119.66 116.19 3kwo s GLN 144 Ca 0.03 0.77 0.05 0.00 0.02 0.00 0.00 55.36 56.22 3kwo s GLN 144 Cb 0.13 -1.96 -0.03 0.00 1.00 0.00 0.00 33.01 32.15 3kwo s GLN 144 CO 0.78 -1.36 -0.12 0.20 -2.12 0.00 0.00 175.29 172.67 3kwo s GLY 145 N -3.88 1.66 0.96 3.09 0.00 -1.26 -5.02 107.32 102.86 3kwo s GLY 145 Ca 0.59 -1.10 -0.10 0.00 0.00 0.00 0.00 44.72 44.11 3kwo s GLY 145 CO 0.54 -0.98 1.13 0.00 0.00 0.00 0.00 173.10 173.79 3kwo s ALA 146 N -0.96 1.14 -2.29 3.20 0.00 -1.26 -5.22 121.76 116.37 3kwo s ALA 146 Ca 0.16 0.50 0.30 0.00 0.00 0.00 0.00 51.96 52.92 3kwo s ALA 146 Cb -0.11 -3.43 1.41 0.00 0.00 0.00 0.00 23.12 20.99 3kwo s ALA 146 CO 0.06 -2.97 1.95 0.00 0.00 0.00 0.00 175.76 174.80