#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kwo n ALA 0 N 0.00 0.00 -2.09 5.41 0.00 -1.26 -5.26 120.51 117.32 3kwo n ALA 0 Ca 0.00 0.00 -0.20 0.00 0.00 0.00 0.00 53.44 53.24 3kwo n ALA 0 Cb 0.00 0.00 0.03 0.00 0.00 0.00 0.00 19.45 19.48 3kwo n ALA 0 CO 0.00 0.00 0.00 -1.54 0.00 0.00 0.00 177.50 175.96 3kwo s SER 2 N -1.64 5.23 0.17 0.00 1.04 -1.26 -5.13 113.70 112.10 3kwo s SER 2 Ca 0.00 -0.74 -0.15 0.00 0.48 0.00 0.00 55.95 55.54 3kwo s SER 2 Cb 0.00 -0.10 0.12 0.00 0.10 0.00 0.00 66.02 66.14 3kwo s SER 2 CO 0.00 -1.05 1.71 0.58 0.98 0.00 0.00 173.24 175.46 3kwo h VAL 3 N 0.49 0.72 -0.64 5.02 2.07 -1.93 -1.22 116.25 120.76 3kwo h VAL 3 Ca -0.35 -0.05 -0.05 0.00 0.82 0.00 0.00 66.70 67.07 3kwo h VAL 3 Cb 1.28 0.57 -0.03 0.00 -1.52 0.00 0.00 31.29 31.59 3kwo h VAL 3 CO 0.46 0.03 0.21 0.71 0.02 0.00 0.00 177.57 178.99 3kwo h THR 4 N 0.15 1.25 -0.24 2.57 1.35 -1.98 0.20 112.91 116.20 3kwo h THR 4 Ca 0.20 -0.83 -0.13 0.00 -0.55 0.00 0.00 66.41 65.10 3kwo h THR 4 Cb 0.28 0.58 -0.01 0.00 -1.73 0.00 0.00 68.15 67.27 3kwo h THR 4 CO -0.31 0.32 -0.39 0.11 -0.25 0.00 0.00 175.52 175.00 3kwo h LYS 5 N 0.91 0.55 -0.49 4.72 1.79 -1.96 -1.40 116.57 120.69 3kwo h LYS 5 Ca 0.21 -0.27 -0.02 0.00 -2.18 0.00 0.00 60.65 58.38 3kwo h LYS 5 Cb 0.28 0.00 -0.02 0.00 -1.58 0.00 0.00 32.23 30.91 3kwo h LYS 5 CO -0.01 0.85 0.21 0.37 -1.08 0.00 0.00 179.45 179.80 3kwo h GLN 6 N 0.46 0.72 -0.92 3.15 5.75 -0.49 -1.78 115.11 122.01 3kwo h GLN 6 Ca 0.04 -0.12 0.04 0.00 -0.15 0.00 0.00 58.65 58.46 3kwo h GLN 6 Cb 0.88 -0.12 -0.05 0.00 1.07 0.00 0.00 27.48 29.25 3kwo h GLN 6 CO 0.08 0.63 0.59 -0.07 -2.65 0.00 0.00 178.83 177.41 3kwo h LEU 7 N 0.65 0.98 -0.64 -2.39 3.38 -0.49 -2.52 115.31 114.29 3kwo h LEU 7 Ca 0.17 -0.01 -0.02 0.00 0.09 0.00 0.00 57.88 58.11 3kwo h LEU 7 Cb 0.16 -0.22 -0.03 0.00 0.09 0.00 0.00 40.66 40.66 3kwo h LEU 7 CO -0.02 0.67 0.31 -0.07 0.09 0.00 0.00 178.44 179.42 3kwo h LEU 8 N 1.15 0.84 -1.36 1.67 3.38 -1.06 0.20 115.31 120.12 3kwo h LEU 8 Ca 0.37 -0.13 0.00 0.00 0.09 0.00 0.00 57.88 58.21 3kwo h LEU 8 Cb 0.02 -0.22 0.00 0.00 0.09 0.00 0.00 40.66 40.55 3kwo h LEU 8 CO -0.12 0.74 0.00 1.67 0.09 0.00 0.00 178.44 180.81 3kwo n GLN 9 N -4.49 0.00 0.00 1.13 -0.06 -0.68 -1.89 117.38 111.39 3kwo n GLN 9 Ca 0.04 0.00 0.00 0.00 -2.00 0.00 0.00 57.00 55.04 3kwo n GLN 9 Cb 0.13 -1.14 0.00 0.00 -4.06 0.00 0.00 30.24 25.17 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 0.65 0.00 -0.19 3.69 7.27 0.70 -0.88 117.38 128.61 3kwo n GLN 11 Ca 0.00 0.00 -0.07 0.00 0.07 0.00 0.00 57.00 57.00 3kwo n GLN 11 Cb 0.00 0.00 0.02 0.00 2.41 0.00 0.00 30.24 32.67 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 0.71 -0.72 1.69 0.00 -1.64 -2.11 119.26 117.20 3kwo h ALA 12 Ca 0.00 -0.13 -0.06 0.00 0.00 0.00 0.00 54.91 54.72 3kwo h ALA 12 Cb 0.00 -0.22 -0.03 0.00 0.00 0.00 0.00 17.79 17.54 3kwo h ALA 12 CO 0.00 0.28 0.20 -0.44 0.00 0.00 0.00 179.25 179.29 3kwo h ASP 13 N 0.75 1.06 -0.64 0.00 3.32 -1.29 -1.69 116.42 117.93 3kwo h ASP 13 Ca 0.19 -0.22 -0.05 0.00 0.02 0.00 0.00 57.03 56.97 3kwo h ASP 13 Cb 0.12 -0.28 -0.03 0.00 0.22 0.00 0.00 39.33 39.36 3kwo h ASP 13 CO -0.02 1.01 0.21 0.00 -1.72 0.00 0.00 179.24 178.71 3kwo h ALA 14 N 1.10 1.12 -0.55 3.45 0.00 -1.77 0.67 119.26 123.29 3kwo h ALA 14 Ca 0.23 -0.20 -0.02 0.00 0.00 0.00 0.00 54.91 54.91 3kwo h ALA 14 Cb 0.34 -0.26 -0.02 0.00 0.00 0.00 0.00 17.79 17.84 3kwo h ALA 14 CO -0.00 0.61 0.26 1.25 0.00 0.00 0.00 179.25 181.36 3kwo h HIS 15 N 0.98 0.79 -0.55 0.00 -0.00 -1.16 -0.25 115.15 114.95 3kwo h HIS 15 Ca 0.22 -0.04 -0.04 0.00 -0.00 0.00 0.00 60.37 60.51 3kwo h HIS 15 Cb 0.27 -0.24 -0.02 0.00 -0.00 0.00 0.00 27.41 27.41 3kwo h HIS 15 CO 0.02 0.61 0.19 1.25 -0.00 0.00 0.00 177.93 180.00 3kwo h HIS 16 N 0.74 0.88 -0.06 5.26 6.17 -0.45 -2.36 115.15 125.32 3kwo h HIS 16 Ca 0.19 -0.08 -0.15 0.00 0.71 0.00 0.00 60.37 61.03 3kwo h HIS 16 Cb 0.12 -0.26 -0.01 0.00 2.52 0.00 0.00 27.41 29.79 3kwo h HIS 16 CO -0.00 0.74 -0.64 -0.07 0.71 0.00 0.00 177.93 178.66 3kwo h LEU 17 N 0.77 0.27 -0.55 0.26 3.38 -0.77 0.26 115.31 118.92 3kwo h LEU 17 Ca 0.18 -0.16 0.04 0.00 0.09 0.00 0.00 57.88 58.03 3kwo h LEU 17 Cb 0.26 -0.08 -0.04 0.00 0.09 0.00 0.00 40.66 40.89 3kwo h LEU 17 CO -0.01 0.84 0.30 -0.25 0.09 0.00 0.00 178.44 179.41 3kwo h TRP 18 N 0.17 0.55 -0.23 1.13 7.01 -0.81 0.38 115.95 124.15 3kwo h TRP 18 Ca -0.01 0.02 -0.05 0.00 2.11 0.00 0.00 58.89 60.96 3kwo h TRP 18 Cb 1.17 -0.17 -0.01 0.00 -2.10 0.00 0.00 29.16 28.05 3kwo h TRP 18 CO 0.02 0.28 -0.05 0.28 -2.79 0.00 0.00 178.44 176.19 3kwo h VAL 19 N 0.58 1.28 -0.65 2.65 2.07 -0.89 -3.04 116.25 118.25 3kwo h VAL 19 Ca 0.24 -1.03 -0.06 0.00 0.82 0.00 0.00 66.70 66.66 3kwo h VAL 19 Cb 0.11 1.49 -0.03 0.00 -1.52 0.00 0.00 31.29 31.34 3kwo h VAL 19 CO -0.14 0.32 0.16 0.50 0.02 0.00 0.00 177.57 178.43 3kwo h LYS 20 N 0.18 1.02 -0.02 1.57 3.64 -0.49 -2.00 116.57 120.47 3kwo h LYS 20 Ca 0.06 -0.23 -0.05 0.00 -1.27 0.00 0.00 60.65 59.16 3kwo h LYS 20 Cb 0.50 -0.14 -0.01 0.00 -0.41 0.00 0.00 32.23 32.17 3kwo h LYS 20 CO 0.02 0.90 -0.20 0.74 -2.27 0.00 0.00 179.45 178.64 3kwo h PHE 21 N 0.98 0.04 -0.74 1.91 0.04 -0.26 -1.17 116.94 117.74 3kwo h PHE 21 Ca 0.21 -0.00 -0.04 0.00 2.80 0.00 0.00 57.97 60.93 3kwo h PHE 21 Cb 0.34 -0.01 -0.03 0.00 2.20 0.00 0.00 35.95 38.45 3kwo h PHE 21 CO 0.02 0.24 0.30 0.45 -0.60 0.00 0.00 178.31 178.73 3kwo h HIS 22 N 0.03 1.13 -0.32 -0.55 3.86 -1.25 -0.10 115.15 117.95 3kwo h HIS 22 Ca 0.00 -0.08 0.05 0.00 -1.16 0.00 0.00 60.37 59.18 3kwo h HIS 22 Cb 0.38 -0.34 -0.05 0.00 1.06 0.00 0.00 27.41 28.47 3kwo h HIS 22 CO 0.00 0.86 0.04 -0.97 0.86 0.00 0.00 177.93 178.72 3kwo h ASN 23 N 1.07 -0.04 -0.50 2.45 -1.24 -1.02 0.26 115.58 116.56 3kwo h ASN 23 Ca 0.25 0.06 -0.01 0.00 0.71 0.00 0.00 56.30 57.31 3kwo h ASN 23 Cb 0.20 0.09 -0.02 0.00 0.73 0.00 0.00 38.32 39.32 3kwo h ASN 23 CO -0.02 0.01 0.28 1.88 -1.29 0.00 0.00 177.43 178.29 3kwo h TYR 24 N 0.14 0.68 -0.53 0.67 0.05 -1.18 -1.72 116.97 115.07 3kwo h TYR 24 Ca 0.15 -0.02 0.07 0.00 0.05 0.00 0.00 58.73 58.99 3kwo h TYR 24 Cb 0.18 -0.22 -0.06 0.00 1.01 0.00 0.00 36.73 37.64 3kwo h TYR 24 CO -0.20 0.50 0.20 1.25 -1.05 0.00 0.00 178.16 178.86 3kwo h HIS 25 N 0.66 0.35 0.08 4.88 2.76 -0.16 -2.55 115.15 121.16 3kwo h HIS 25 Ca 0.18 0.03 -0.26 0.00 -2.20 0.00 0.00 60.37 58.11 3kwo h HIS 25 Cb 0.04 -0.08 0.01 0.00 1.55 0.00 0.00 27.41 28.94 3kwo h HIS 25 CO -0.02 0.11 -1.12 -1.49 -1.30 0.00 0.00 177.93 174.11 3kwo h TRP 26 N 0.38 0.67 -0.10 5.26 6.55 -0.37 -3.40 115.95 124.94 3kwo h TRP 26 Ca 0.26 -0.42 0.00 0.00 0.95 0.00 0.00 58.89 59.68 3kwo h TRP 26 Cb 0.28 -0.05 0.00 0.00 -0.86 0.00 0.00 29.16 28.53 3kwo h TRP 26 CO -0.16 1.28 0.00 0.09 -1.05 0.00 0.00 178.44 178.60 3kwo n ASN 27 N -3.69 2.04 -4.76 -3.49 3.02 -0.66 -4.97 115.26 102.75 3kwo n ASN 27 Ca -0.09 -1.60 -0.37 0.00 -0.03 0.00 0.00 54.58 52.49 3kwo n ASN 27 Cb 0.94 -0.06 0.02 0.00 -0.61 0.00 0.00 39.78 40.06 3kwo n ASN 27 CO 0.00 0.00 0.00 0.54 -2.62 0.00 0.00 177.26 175.18 3kwo s VAL 28 N -0.78 2.65 -0.01 2.41 0.11 -0.97 -2.46 120.40 121.35 3kwo s VAL 28 Ca 0.12 0.48 0.02 0.00 -2.93 0.00 0.00 61.98 59.66 3kwo s VAL 28 Cb 0.07 -3.23 -0.00 0.00 -1.53 0.00 0.00 36.38 31.69 3kwo s VAL 28 CO 0.10 -0.02 -0.06 -0.54 -3.33 0.00 0.00 175.10 171.24 3kwo s LYS 29 N -2.89 0.59 0.00 1.54 -0.14 0.85 -4.87 119.74 114.82 3kwo s LYS 29 Ca 0.69 -0.22 0.00 0.00 -1.36 0.00 0.00 55.97 55.08 3kwo s LYS 29 Cb -0.33 -0.58 0.00 0.00 -1.68 0.00 0.00 37.83 35.24 3kwo s LYS 29 CO 0.39 0.10 0.00 0.41 -0.76 0.00 0.00 175.35 175.49 3kwo n GLY 30 N 3.12 1.45 0.36 -3.33 0.00 -1.26 -4.01 105.19 101.52 3kwo n GLY 30 Ca -0.15 -2.06 0.10 0.00 0.00 0.00 0.00 46.02 43.90 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 0.61 -2.55 0.99 5.85 -2.01 0.01 115.31 118.21 3kwo h LEU 31 Ca 0.00 0.02 -0.06 0.00 0.84 0.00 0.00 57.88 58.68 3kwo h LEU 31 Cb 0.00 -0.10 -0.04 0.00 0.37 0.00 0.00 40.66 40.89 3kwo h LEU 31 CO 0.00 0.35 0.08 0.00 -0.34 0.00 0.00 178.44 178.53 3kwo n GLN 32 N -4.51 2.85 -0.18 1.25 3.00 -1.26 -4.50 117.38 114.02 3kwo n GLN 32 Ca 0.14 -1.72 -0.04 0.00 -0.01 0.00 0.00 57.00 55.37 3kwo n GLN 32 Cb 0.38 -1.87 0.02 0.00 0.00 0.00 0.00 30.24 28.77 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 1.85 -0.68 -0.29 1.08 3.57 -1.32 -1.80 116.94 119.35 3kwo h PHE 33 Ca 0.07 0.06 -0.07 0.00 3.53 0.00 0.00 57.97 61.57 3kwo h PHE 33 Cb 1.47 0.38 -0.01 0.00 2.79 0.00 0.00 35.95 40.58 3kwo h PHE 33 CO 0.66 -0.34 -0.08 0.35 -2.23 0.00 0.00 178.31 176.68 3kwo h PHE 34 N -0.12 0.64 -0.32 0.41 3.57 -1.85 -0.65 116.94 118.61 3kwo h PHE 34 Ca 0.24 -0.14 -0.06 0.00 3.53 0.00 0.00 57.97 61.55 3kwo h PHE 34 Cb 0.51 -0.15 -0.02 0.00 2.79 0.00 0.00 35.95 39.08 3kwo h PHE 34 CO -0.56 0.76 -0.04 0.66 -2.23 0.00 0.00 178.31 176.90 3kwo h SER 35 N 0.32 0.49 -0.40 0.41 4.64 -1.85 -0.01 113.55 117.15 3kwo h SER 35 Ca 0.07 -0.10 -0.13 0.00 -0.47 0.00 0.00 61.79 61.16 3kwo h SER 35 Cb 0.56 -0.13 -0.01 0.00 -0.31 0.00 0.00 62.40 62.51 3kwo h SER 35 CO 0.03 0.59 -0.26 0.40 -0.87 0.00 0.00 176.83 176.72 3kwo h ILE 36 N 0.49 1.28 -0.37 0.95 1.08 -1.10 -0.81 117.51 119.03 3kwo h ILE 36 Ca 0.10 -1.42 0.05 0.00 -0.39 0.00 0.00 64.86 63.19 3kwo h ILE 36 Cb 0.39 1.31 -0.04 0.00 -3.07 0.00 0.00 36.82 35.40 3kwo h ILE 36 CO 0.02 0.48 0.11 -0.74 -0.69 0.00 0.00 178.15 177.33 3kwo h HIS 37 N 0.71 0.20 -0.31 1.37 2.76 -0.59 0.34 115.15 119.61 3kwo h HIS 37 Ca 0.08 0.02 -0.07 0.00 -2.20 0.00 0.00 60.37 58.20 3kwo h HIS 37 Cb 0.84 -0.03 -0.01 0.00 1.55 0.00 0.00 27.41 29.76 3kwo h HIS 37 CO 0.06 0.07 -0.08 0.93 -1.30 0.00 0.00 177.93 177.61 3kwo h GLU 38 N 0.26 0.61 -0.39 5.26 4.39 -0.98 -2.07 114.58 121.65 3kwo h GLU 38 Ca 0.17 -0.23 0.00 0.00 0.34 0.00 0.00 59.36 59.64 3kwo h GLU 38 Cb 0.17 -0.03 -0.02 0.00 -0.10 0.00 0.00 28.75 28.76 3kwo h GLU 38 CO -0.19 0.79 0.25 -0.92 -1.16 0.00 0.00 179.01 177.78 3kwo h TYR 39 N 0.38 0.51 0.00 4.33 3.20 -0.86 -2.03 116.97 122.50 3kwo h TYR 39 Ca 0.08 0.00 -0.02 0.00 3.14 0.00 0.00 58.73 61.94 3kwo h TYR 39 Cb 0.57 -0.17 -0.00 0.00 1.54 0.00 0.00 36.73 38.67 3kwo h TYR 39 CO 0.05 0.34 -0.08 1.79 -1.64 0.00 0.00 178.16 178.62 3kwo h THR 40 N 0.52 0.21 -0.13 1.81 1.35 -0.96 -0.81 112.91 114.91 3kwo h THR 40 Ca 0.14 -0.74 -0.10 0.00 -0.55 0.00 0.00 66.41 65.15 3kwo h THR 40 Cb -0.03 1.61 0.00 0.00 -1.73 0.00 0.00 68.15 68.01 3kwo h THR 40 CO -0.03 0.08 -0.32 -0.08 -0.25 0.00 0.00 175.52 174.92 3kwo h GLU 41 N 0.00 0.46 -0.71 4.72 4.81 -0.89 -0.63 114.58 122.34 3kwo h GLU 41 Ca -0.00 -0.31 0.02 0.00 -0.13 0.00 0.00 59.36 58.94 3kwo h GLU 41 Cb 0.61 0.05 -0.04 0.00 0.63 0.00 0.00 28.75 29.99 3kwo h GLU 41 CO 0.01 0.92 0.46 -0.22 -0.73 0.00 0.00 179.01 179.46 3kwo h LYS 42 N 0.06 0.89 -0.40 1.92 1.63 -1.09 -2.20 116.57 117.38 3kwo h LYS 42 Ca -0.00 -0.05 0.01 0.00 -0.85 0.00 0.00 60.65 59.75 3kwo h LYS 42 Cb 0.93 -0.20 -0.02 0.00 -0.60 0.00 0.00 32.23 32.34 3kwo h LYS 42 CO 0.07 0.59 0.26 0.00 -3.45 0.00 0.00 179.45 176.92 3kwo h ALA 43 N 1.28 0.51 0.00 5.00 0.00 -1.01 -1.54 119.26 123.50 3kwo h ALA 43 Ca 0.27 -0.02 -0.08 0.00 0.00 0.00 0.00 54.91 55.08 3kwo h ALA 43 Cb -0.05 -0.15 -0.01 0.00 0.00 0.00 0.00 17.79 17.58 3kwo h ALA 43 CO -0.08 -0.05 -0.40 0.10 0.00 0.00 0.00 179.25 178.82 3kwo h TYR 44 N 0.53 0.00 -0.59 0.00 -0.00 -0.98 -2.33 116.97 113.60 3kwo h TYR 44 Ca 0.15 0.00 -0.08 0.00 0.00 0.00 0.00 58.73 58.80 3kwo h TYR 44 Cb -0.05 0.00 -0.02 0.00 0.00 0.00 0.00 36.73 36.66 3kwo h TYR 44 CO -0.05 0.40 0.06 0.93 -0.00 0.00 0.00 178.16 179.50 3kwo h GLU 45 N 0.00 1.01 -1.52 0.10 5.08 -1.07 0.12 114.58 118.29 3kwo h GLU 45 Ca -0.00 -0.29 0.00 0.00 -1.00 0.00 0.00 59.36 58.07 3kwo h GLU 45 Cb 0.71 -0.11 0.00 0.00 0.50 0.00 0.00 28.75 29.86 3kwo h GLU 45 CO 0.05 0.97 0.00 0.39 -1.00 0.00 0.00 179.01 179.42 3kwo n GLU 46 N -4.27 0.03 0.00 2.33 1.02 -0.61 -1.66 120.64 117.49 3kwo n GLU 46 Ca 0.03 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 57.17 3kwo n GLU 46 Cb 0.30 -1.38 0.00 0.00 -0.02 0.00 0.00 31.44 30.34 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 0.87 0.00 -0.29 0.62 0.00 0.03 -0.85 120.51 120.89 3kwo n ALA 48 Ca 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 53.44 53.39 3kwo n ALA 48 Cb 0.02 0.00 0.07 0.00 0.00 0.00 0.00 19.45 19.53 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 1.10 -0.77 0.00 5.08 -1.58 -2.51 114.58 115.91 3kwo h GLU 49 Ca 0.00 -0.12 -0.05 0.00 -1.00 0.00 0.00 59.36 58.19 3kwo h GLU 49 Cb 0.00 -0.22 -0.03 0.00 0.50 0.00 0.00 28.75 29.00 3kwo h GLU 49 CO 0.00 0.81 0.29 1.25 -1.00 0.00 0.00 179.01 180.35 3kwo h LEU 50 N 1.10 1.08 -0.20 1.33 5.85 -1.27 0.30 115.31 123.50 3kwo h LEU 50 Ca 0.28 -0.18 0.02 0.00 0.84 0.00 0.00 57.88 58.84 3kwo h LEU 50 Cb 0.02 -0.28 -0.03 0.00 0.37 0.00 0.00 40.66 40.74 3kwo h LEU 50 CO -0.05 0.97 0.05 0.15 -0.34 0.00 0.00 178.44 179.22 3kwo h PHE 51 N 1.12 0.08 -0.44 1.25 3.57 -1.79 -0.40 116.94 120.33 3kwo h PHE 51 Ca 0.25 0.01 -0.13 0.00 3.53 0.00 0.00 57.97 61.64 3kwo h PHE 51 Cb 0.24 -0.01 -0.01 0.00 2.79 0.00 0.00 35.95 38.97 3kwo h PHE 51 CO 0.02 0.03 -0.21 0.22 -2.23 0.00 0.00 178.31 176.14 3kwo h ASP 52 N 0.13 0.95 -0.42 0.41 3.58 -1.19 -2.30 116.42 117.58 3kwo h ASP 52 Ca 0.09 -0.40 -0.01 0.00 0.42 0.00 0.00 57.03 57.13 3kwo h ASP 52 Cb 0.08 -0.26 -0.02 0.00 1.72 0.00 0.00 39.33 40.85 3kwo h ASP 52 CO -0.11 1.14 0.22 0.28 -2.88 0.00 0.00 179.24 177.89 3kwo h SER 53 N 0.76 0.54 -0.29 2.28 0.02 -0.67 -0.82 113.55 115.37 3kwo h SER 53 Ca 0.10 -0.11 -0.05 0.00 -0.84 0.00 0.00 61.79 60.89 3kwo h SER 53 Cb 0.79 -0.14 -0.01 0.00 0.14 0.00 0.00 62.40 63.18 3kwo h SER 53 CO 0.06 0.50 -0.01 0.00 -1.14 0.00 0.00 176.83 176.24 3kwo h ALA 55 N 0.83 0.39 -0.01 0.00 0.00 -1.29 -1.54 119.26 117.64 3kwo h ALA 55 Ca 0.08 0.05 -0.10 0.00 0.00 0.00 0.00 54.91 54.94 3kwo h ALA 55 Cb 0.45 0.05 -0.01 0.00 0.00 0.00 0.00 17.79 18.27 3kwo h ALA 55 CO 0.02 -0.30 -0.48 0.93 0.00 0.00 0.00 179.25 179.42 3kwo h GLU 56 N 0.24 0.02 -0.35 0.00 5.08 -1.00 -1.93 114.58 116.63 3kwo h GLU 56 Ca 0.16 -0.01 -0.15 0.00 -1.00 0.00 0.00 59.36 58.37 3kwo h GLU 56 Cb 0.16 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.40 3kwo h GLU 56 CO -0.18 0.50 -0.35 -0.09 -1.00 0.00 0.00 179.01 177.88 3kwo h ARG 57 N 0.01 0.85 -0.87 2.33 9.65 -0.69 -0.49 114.38 125.18 3kwo h ARG 57 Ca -0.00 -0.45 0.09 0.00 -1.10 0.00 0.00 59.98 58.52 3kwo h ARG 57 Cb 0.86 0.02 -0.07 0.00 -1.39 0.00 0.00 29.97 29.39 3kwo h ARG 57 CO 0.06 1.09 0.52 0.28 2.80 0.00 0.00 179.97 184.73 3kwo h VAL 58 N 0.64 0.93 -0.38 0.20 2.07 -1.03 -0.65 116.25 118.04 3kwo h VAL 58 Ca 0.05 -0.30 -0.11 0.00 0.82 0.00 0.00 66.70 67.17 3kwo h VAL 58 Cb 0.94 -0.01 -0.01 0.00 -1.52 0.00 0.00 31.29 30.69 3kwo h VAL 58 CO 0.09 0.16 -0.19 -0.07 0.02 0.00 0.00 177.57 177.57 3kwo h LEU 59 N 0.87 0.83 -1.69 2.57 3.38 -1.12 -1.09 115.31 119.05 3kwo h LEU 59 Ca 0.42 -0.41 0.02 0.00 0.09 0.00 0.00 57.88 58.00 3kwo h LEU 59 Cb 0.36 -0.23 -0.02 0.00 0.09 0.00 0.00 40.66 40.86 3kwo h LEU 59 CO -0.24 1.05 0.24 1.56 0.09 0.00 0.00 178.44 181.15 3kwo h GLN 60 N 0.60 0.40 -0.06 1.13 4.20 -0.66 -1.39 115.11 119.33 3kwo h GLN 60 Ca 0.08 -0.02 0.00 0.00 0.06 0.00 0.00 58.65 58.77 3kwo h GLN 60 Cb 0.74 -0.09 0.00 0.00 0.30 0.00 0.00 27.48 28.43 3kwo h GLN 60 CO 0.06 0.26 0.00 1.28 -0.67 0.00 0.00 178.83 179.76 3kwo n LEU 61 N -4.48 0.85 0.00 1.46 4.77 -0.29 -4.92 117.00 114.38 3kwo n LEU 61 Ca 0.03 -0.33 0.00 0.00 -0.03 0.00 0.00 56.01 55.68 3kwo n LEU 61 Cb 0.13 -0.04 0.00 0.00 -2.33 0.00 0.00 43.42 41.18 3kwo n LEU 61 CO 0.35 0.17 0.00 0.61 -1.33 0.00 0.00 177.39 177.18 3kwo n GLY 62 N 1.01 0.65 3.75 -0.72 0.00 -0.52 -5.06 105.19 104.30 3kwo n GLY 62 Ca 0.17 -0.44 -0.28 0.00 0.00 0.00 0.00 46.02 45.46 3kwo n GLY 62 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 3kwo s GLU 63 N -0.94 2.17 -0.08 1.61 2.02 -0.47 -5.02 118.70 118.00 3kwo s GLU 63 Ca 0.00 -2.10 -0.04 0.00 0.02 0.00 0.00 54.97 52.85 3kwo s GLU 63 Cb 0.00 -1.80 -0.04 0.00 0.10 0.00 0.00 34.13 32.39 3kwo s GLU 63 CO 0.00 -0.27 0.09 -1.59 0.02 0.00 0.00 175.26 173.51 3kwo s LYS 64 N -3.93 3.23 0.86 1.61 -2.85 -1.26 -3.65 119.74 113.74 3kwo s LYS 64 Ca 0.28 -0.30 -0.11 0.00 -1.00 0.00 0.00 55.97 54.83 3kwo s LYS 64 Cb 0.03 -3.00 0.11 0.00 -2.06 0.00 0.00 37.83 32.91 3kwo s LYS 64 CO 0.15 0.72 1.09 0.00 0.10 0.00 0.00 175.35 177.42 3kwo s ALA 65 N -1.05 1.77 0.03 0.59 0.00 -1.26 -4.93 121.76 116.91 3kwo s ALA 65 Ca 0.17 0.07 -0.30 0.00 0.00 0.00 0.00 51.96 51.90 3kwo s ALA 65 Cb -0.12 -3.23 -0.04 0.00 0.00 0.00 0.00 23.12 19.73 3kwo s ALA 65 CO 0.07 -2.17 1.13 0.42 0.00 0.00 0.00 175.76 175.20 3kwo s ILE 66 N -2.91 4.33 -0.15 0.00 1.01 -1.26 -4.91 121.20 117.31 3kwo s ILE 66 Ca 0.63 1.67 0.01 0.00 0.00 0.00 0.00 60.65 62.96 3kwo s ILE 66 Cb -0.18 -4.07 0.01 0.00 0.01 0.00 0.00 42.46 38.23 3kwo s ILE 66 CO 0.57 0.11 0.48 0.35 0.00 0.00 0.00 174.94 176.46 3kwo n THR 67 N 4.00 0.00 -4.34 2.92 -2.24 -1.26 -5.02 114.28 108.35 3kwo n THR 67 Ca 0.08 -0.50 -0.34 0.00 -2.27 0.00 0.00 64.05 61.03 3kwo n THR 67 Cb 0.48 1.02 -0.11 0.00 -2.10 0.00 0.00 70.33 69.62 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 6.45 0.00 -0.14 0.00 3.07 -1.99 -1.53 115.11 120.97 3kwo h GLN 69 Ca -0.35 0.00 -0.05 0.00 0.09 0.00 0.00 58.65 58.33 3kwo h GLN 69 Cb 1.19 0.00 -0.00 0.00 0.08 0.00 0.00 27.48 28.74 3kwo h GLN 69 CO 0.63 0.16 -0.12 -0.22 0.09 0.00 0.00 178.83 179.36 3kwo h LYS 70 N 0.00 0.34 -0.56 0.06 3.64 -2.04 -3.07 116.57 114.93 3kwo h LYS 70 Ca -0.00 -0.17 0.02 0.00 -1.27 0.00 0.00 60.65 59.23 3kwo h LYS 70 Cb 0.50 0.00 -0.03 0.00 -0.41 0.00 0.00 32.23 32.29 3kwo h LYS 70 CO 0.02 0.71 0.35 0.28 -2.27 0.00 0.00 179.45 178.54 3kwo h VAL 71 N -0.03 1.08 0.00 2.00 2.07 -1.91 -1.00 116.25 118.46 3kwo h VAL 71 Ca 0.03 -0.24 0.00 0.00 0.82 0.00 0.00 66.70 67.31 3kwo h VAL 71 Cb 0.64 0.32 0.00 0.00 -1.52 0.00 0.00 31.29 30.73 3kwo h VAL 71 CO 0.03 0.13 0.00 0.18 0.02 0.00 0.00 177.57 177.93 3kwo n LEU 72 N -4.74 0.00 0.00 2.57 4.77 -0.60 -1.60 117.00 117.39 3kwo n LEU 72 Ca 0.04 0.00 0.00 0.00 -0.03 0.00 0.00 56.01 56.02 3kwo n LEU 72 Cb 0.06 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.15 3kwo n LEU 72 CO 0.33 0.00 0.00 -0.62 -1.33 0.00 0.00 177.39 175.77 3kwo n GLU 74 N 0.50 0.00 0.05 3.23 1.02 -0.38 -2.58 120.64 122.48 3kwo n GLU 74 Ca 0.00 0.00 0.09 0.00 -0.02 0.00 0.00 57.16 57.23 3kwo n GLU 74 Cb 0.00 0.00 -0.08 0.00 -0.02 0.00 0.00 31.44 31.34 3kwo n GLU 74 CO 0.00 0.00 0.00 0.09 1.18 0.00 0.00 177.13 178.40 3kwo n ASN 75 N 0.00 0.52 -4.75 1.62 4.13 -0.63 -4.92 115.26 111.23 3kwo n ASN 75 Ca 0.00 0.20 -0.42 0.00 1.68 0.00 0.00 54.58 56.05 3kwo n ASN 75 Cb 0.00 0.99 -0.01 0.00 -1.54 0.00 0.00 39.78 39.22 3kwo n ASN 75 CO 0.00 0.00 0.00 0.00 0.28 0.00 0.00 177.26 177.54 3kwo n ALA 76 N -2.25 2.31 -0.46 5.41 0.00 -1.07 -4.84 120.51 119.62 3kwo n ALA 76 Ca -0.04 0.36 0.00 0.00 0.00 0.00 0.00 53.44 53.76 3kwo n ALA 76 Cb 0.61 -2.42 0.00 0.00 0.00 0.00 0.00 19.45 17.64 3kwo n ALA 76 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.50 179.13 3kwo n LYS 77 N 1.30 0.06 -1.27 0.00 5.02 -1.26 -5.01 118.16 116.99 3kwo n LYS 77 Ca 0.05 -0.48 -0.31 0.00 -2.02 0.00 0.00 58.31 55.55 3kwo n LYS 77 Cb 0.37 -0.77 0.10 0.00 -0.02 0.00 0.00 35.03 34.72 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 -0.15 4.20 0.29 4.39 1.04 -1.26 -4.90 113.70 117.31 3kwo s SER 78 Ca 0.00 1.67 -0.30 0.00 0.48 0.00 0.00 55.95 57.80 3kwo s SER 78 Cb 0.00 -2.37 -0.11 0.00 0.10 0.00 0.00 66.02 63.64 3kwo s SER 78 CO 0.00 -2.20 1.50 -2.84 0.98 0.00 0.00 173.24 170.67 3kwo s PRO 79 N -4.94 4.20 0.29 4.02 0.02 -1.26 -4.98 135.00 132.35 3kwo s PRO 79 Ca 0.62 2.44 -0.11 0.00 0.02 0.00 0.00 61.00 63.96 3kwo s PRO 79 Cb -0.17 -3.06 -0.07 0.00 0.02 0.00 0.00 34.50 31.22 3kwo s PRO 79 CO 0.56 -0.50 0.64 0.15 -0.33 0.00 0.00 177.00 177.52 3kwo s LYS 80 N -0.72 3.85 -0.07 5.54 1.02 -1.26 -5.05 119.74 123.04 3kwo s LYS 80 Ca 0.59 0.40 0.02 0.00 0.02 0.00 0.00 55.97 57.01 3kwo s LYS 80 Cb -0.45 -2.54 0.01 0.00 -0.52 0.00 0.00 37.83 34.34 3kwo s LYS 80 CO 0.48 0.20 -0.12 0.14 -0.92 0.00 0.00 175.35 175.14 3kwo s VAL 81 N -1.98 1.13 -1.00 3.17 -7.23 -1.26 -5.03 120.40 108.20 3kwo s VAL 81 Ca 0.50 -0.47 -0.01 0.00 -1.81 0.00 0.00 61.98 60.19 3kwo s VAL 81 Cb -0.11 -1.04 0.32 0.00 0.56 0.00 0.00 36.38 36.11 3kwo s VAL 81 CO 0.22 0.35 1.66 0.00 -0.31 0.00 0.00 175.10 177.03 3kwo n ALA 82 N 3.86 5.74 -3.21 1.32 0.00 -1.26 -4.93 120.51 122.03 3kwo n ALA 82 Ca -0.23 -4.66 -0.13 0.00 0.00 0.00 0.00 53.44 48.42 3kwo n ALA 82 Cb 0.52 -2.08 -0.09 0.00 0.00 0.00 0.00 19.45 17.79 3kwo n ALA 82 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 177.50 177.71 3kwo s LYS 83 N -3.91 0.61 -0.01 0.00 2.20 -1.26 -5.05 119.74 112.32 3kwo s LYS 83 Ca 0.38 -0.19 0.24 0.00 -0.36 0.00 0.00 55.97 56.04 3kwo s LYS 83 Cb 0.17 0.27 0.41 0.00 -1.51 0.00 0.00 37.83 37.17 3kwo s LYS 83 CO -0.08 -0.16 1.17 -0.40 -0.36 0.00 0.00 175.35 175.52 3kwo n ASP 84 N 1.42 1.01 -3.70 1.43 5.68 -1.26 -5.05 116.55 116.07 3kwo n ASP 84 Ca -0.21 -2.12 -0.13 0.00 -0.50 0.00 0.00 54.79 51.82 3kwo n ASP 84 Cb 0.56 -0.31 -0.09 0.00 -1.14 0.00 0.00 41.12 40.14 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 0.22 -0.18 0.73 0.00 0.08 -1.03 -4.99 117.98 112.80 3kwo s PHE 86 Ca -0.00 0.39 -0.11 0.00 0.12 0.00 0.00 56.93 57.33 3kwo s PHE 86 Cb -0.03 0.06 0.03 0.00 -0.57 0.00 0.00 43.02 42.51 3kwo s PHE 86 CO 0.01 -0.21 1.10 0.95 -0.10 0.00 0.00 175.22 176.97 3kwo s THR 87 N -0.47 3.05 0.19 0.64 -4.23 -1.26 -0.11 115.64 113.45 3kwo s THR 87 Ca -0.06 0.29 -0.11 0.00 -1.18 0.00 0.00 61.69 60.62 3kwo s THR 87 Cb -0.04 -3.33 0.11 0.00 1.34 0.00 0.00 72.50 70.59 3kwo s THR 87 CO 0.01 -0.42 1.82 -0.65 -0.54 0.00 0.00 174.62 174.84 3kwo h PRO 88 N -0.73 0.66 -0.28 3.99 0.11 -1.95 -2.05 132.00 131.75 3kwo h PRO 88 Ca -0.45 -0.04 0.06 0.00 0.11 0.00 0.00 66.00 65.68 3kwo h PRO 88 Cb 1.28 -0.15 -0.07 0.00 0.11 0.00 0.00 31.00 32.17 3kwo h PRO 88 CO 0.64 0.44 -0.17 1.25 -0.21 0.00 0.00 178.00 179.95 3kwo h LEU 89 N 0.68 -0.56 -0.99 2.35 5.85 -1.95 -1.73 115.31 118.96 3kwo h LEU 89 Ca 0.25 0.12 0.10 0.00 0.84 0.00 0.00 57.88 59.19 3kwo h LEU 89 Cb 0.08 0.29 -0.08 0.00 0.37 0.00 0.00 40.66 41.32 3kwo h LEU 89 CO -0.13 -0.21 0.63 -0.33 -0.34 0.00 0.00 178.44 178.06 3kwo h GLU 90 N -0.14 1.01 -0.40 1.25 5.08 -1.84 0.26 114.58 119.80 3kwo h GLU 90 Ca 0.15 -0.06 -0.09 0.00 -1.00 0.00 0.00 59.36 58.35 3kwo h GLU 90 Cb 0.37 -0.23 -0.01 0.00 0.50 0.00 0.00 28.75 29.38 3kwo h GLU 90 CO -0.37 0.67 -0.11 0.28 -1.00 0.00 0.00 179.01 178.48 3kwo h VAL 91 N 1.04 1.28 -0.61 3.13 2.07 -0.90 -0.19 116.25 122.07 3kwo h VAL 91 Ca 0.47 -1.21 -0.06 0.00 0.82 0.00 0.00 66.70 66.72 3kwo h VAL 91 Cb 0.38 1.22 -0.02 0.00 -1.52 0.00 0.00 31.29 31.35 3kwo h VAL 91 CO -0.24 0.41 0.14 0.40 0.02 0.00 0.00 177.57 178.31 3kwo h ILE 92 N 0.61 1.25 -0.51 4.57 2.04 -0.57 0.33 117.51 125.23 3kwo h ILE 92 Ca 0.10 -0.92 -0.02 0.00 1.00 0.00 0.00 64.86 65.02 3kwo h ILE 92 Cb 0.64 0.68 -0.02 0.00 -0.74 0.00 0.00 36.82 37.38 3kwo h ILE 92 CO 0.04 0.35 0.24 -0.33 0.00 0.00 0.00 178.15 178.44 3kwo h GLU 93 N 0.89 0.73 -0.48 2.37 5.08 -0.83 -1.02 114.58 121.33 3kwo h GLU 93 Ca 0.19 -0.11 -0.11 0.00 -1.00 0.00 0.00 59.36 58.33 3kwo h GLU 93 Cb 0.36 -0.13 -0.01 0.00 0.50 0.00 0.00 28.75 29.47 3kwo h GLU 93 CO 0.00 0.62 -0.12 -0.07 -1.00 0.00 0.00 179.01 178.44 3kwo h LEU 94 N 0.67 0.93 -0.78 1.33 3.38 -0.63 -2.33 115.31 117.89 3kwo h LEU 94 Ca 0.17 -0.36 -0.04 0.00 0.09 0.00 0.00 57.88 57.74 3kwo h LEU 94 Cb 0.13 -0.25 -0.03 0.00 0.09 0.00 0.00 40.66 40.59 3kwo h LEU 94 CO -0.02 1.08 0.33 0.40 0.09 0.00 0.00 178.44 180.32 3kwo h ILE 95 N 0.77 1.25 -0.51 1.22 1.08 -0.89 -0.86 117.51 119.57 3kwo h ILE 95 Ca 0.12 -0.77 0.09 0.00 -0.39 0.00 0.00 64.86 63.91 3kwo h ILE 95 Cb 0.68 0.31 -0.08 0.00 -3.07 0.00 0.00 36.82 34.66 3kwo h ILE 95 CO 0.05 0.32 0.07 0.50 -0.69 0.00 0.00 178.15 178.40 3kwo h LYS 96 N 1.12 0.19 -0.86 2.37 3.64 -0.94 0.80 116.57 122.89 3kwo h LYS 96 Ca 0.26 -0.01 -0.03 0.00 -1.27 0.00 0.00 60.65 59.60 3kwo h LYS 96 Cb 0.18 -0.04 -0.04 0.00 -0.41 0.00 0.00 32.23 31.92 3kwo h LYS 96 CO -0.03 0.13 0.43 1.96 -2.27 0.00 0.00 179.45 179.67 3kwo h GLN 97 N 0.20 1.22 -0.45 1.90 1.08 -0.83 -0.95 115.11 117.29 3kwo h GLN 97 Ca 0.26 -0.17 -0.04 0.00 -1.45 0.00 0.00 58.65 57.25 3kwo h GLN 97 Cb 0.37 -0.23 -0.02 0.00 -0.05 0.00 0.00 27.48 27.56 3kwo h GLN 97 CO -0.37 0.92 0.13 -0.44 -0.95 0.00 0.00 178.83 178.12 3kwo h ASP 98 N 1.21 0.66 -0.02 1.46 3.32 -0.58 -1.52 116.42 120.96 3kwo h ASP 98 Ca 0.30 -0.22 -0.12 0.00 0.02 0.00 0.00 57.03 57.01 3kwo h ASP 98 Cb 0.09 -0.17 -0.01 0.00 0.22 0.00 0.00 39.33 39.45 3kwo h ASP 98 CO -0.04 0.70 -0.37 1.88 -1.72 0.00 0.00 179.24 179.69 3kwo h TYR 99 N 0.58 0.60 -0.66 4.55 0.05 -0.68 -0.86 116.97 120.56 3kwo h TYR 99 Ca 0.14 -0.16 -0.06 0.00 0.05 0.00 0.00 58.73 58.70 3kwo h TYR 99 Cb 0.29 -0.13 -0.03 0.00 1.01 0.00 0.00 36.73 37.87 3kwo h TYR 99 CO 0.02 0.81 0.17 0.93 -1.05 0.00 0.00 178.16 179.04 3kwo h GLU 100 N 0.43 1.04 0.12 4.88 5.08 -1.04 0.11 114.58 125.19 3kwo h GLU 100 Ca 0.04 -0.23 -0.01 0.00 -1.00 0.00 0.00 59.36 58.17 3kwo h GLU 100 Cb 0.84 -0.15 0.00 0.00 0.50 0.00 0.00 28.75 29.95 3kwo h GLU 100 CO 0.07 0.91 -0.06 -0.92 -1.00 0.00 0.00 179.01 178.01 3kwo h TYR 101 N 0.99 -0.15 -0.28 4.33 3.20 -0.93 -1.76 116.97 122.37 3kwo h TYR 101 Ca 0.21 -0.00 0.04 0.00 3.14 0.00 0.00 58.73 62.12 3kwo h TYR 101 Cb 0.33 0.05 -0.04 0.00 1.54 0.00 0.00 36.73 38.61 3kwo h TYR 101 CO 0.02 -0.02 0.03 -0.07 -1.64 0.00 0.00 178.16 176.49 3kwo h LEU 102 N -0.24 -0.04 -0.64 2.82 3.38 -0.94 -1.49 115.31 118.16 3kwo h LEU 102 Ca -0.02 0.05 0.07 0.00 0.09 0.00 0.00 57.88 58.08 3kwo h LEU 102 Cb 0.20 0.08 -0.06 0.00 0.09 0.00 0.00 40.66 40.97 3kwo h LEU 102 CO 0.03 0.01 0.32 0.25 0.09 0.00 0.00 178.44 179.14 3kwo h LEU 103 N 0.13 0.43 -1.02 1.67 5.85 -0.90 0.34 115.31 121.81 3kwo h LEU 103 Ca 0.13 0.05 -0.05 0.00 0.84 0.00 0.00 57.88 58.85 3kwo h LEU 103 Cb 0.15 -0.03 -0.03 0.00 0.37 0.00 0.00 40.66 41.13 3kwo h LEU 103 CO -0.19 0.27 0.15 0.00 -0.34 0.00 0.00 178.44 178.33 3kwo h ALA 104 N 1.37 1.21 -0.06 1.25 0.00 -0.82 -1.27 119.26 120.94 3kwo h ALA 104 Ca 0.30 -0.20 -0.21 0.00 0.00 0.00 0.00 54.91 54.80 3kwo h ALA 104 Cb 0.26 -0.23 0.00 0.00 0.00 0.00 0.00 17.79 17.82 3kwo h ALA 104 CO -0.22 0.55 -0.82 0.93 0.00 0.00 0.00 179.25 179.69 3kwo h GLU 105 N 0.83 0.47 0.00 0.00 4.39 -0.18 -2.38 114.58 117.71 3kwo h GLU 105 Ca 0.18 -0.43 -0.06 0.00 0.34 0.00 0.00 59.36 59.39 3kwo h GLU 105 Cb 0.28 0.10 -0.01 0.00 -0.10 0.00 0.00 28.75 29.02 3kwo h GLU 105 CO -0.00 1.07 -0.31 0.74 -1.16 0.00 0.00 179.01 179.35 3kwo h PHE 106 N 0.30 0.00 -0.32 4.33 0.04 -0.08 -0.69 116.94 120.53 3kwo h PHE 106 Ca -0.05 0.00 -0.12 0.00 2.80 0.00 0.00 57.97 60.60 3kwo h PHE 106 Cb 1.42 0.00 -0.01 0.00 2.20 0.00 0.00 35.95 39.56 3kwo h PHE 106 CO 0.06 0.31 -0.29 0.87 -0.60 0.00 0.00 178.31 178.65 3kwo h LYS 107 N 0.00 0.67 -0.38 1.51 1.57 -0.97 -0.30 116.57 118.67 3kwo h LYS 107 Ca -0.00 -0.29 -0.13 0.00 -1.87 0.00 0.00 60.65 58.35 3kwo h LYS 107 Cb 0.55 -0.02 -0.01 0.00 0.08 0.00 0.00 32.23 32.83 3kwo h LYS 107 CO 0.04 0.88 -0.29 0.87 -0.57 0.00 0.00 179.45 180.38 3kwo h LYS 108 N 0.58 0.82 -0.11 3.15 1.57 -0.97 -1.49 116.57 120.12 3kwo h LYS 108 Ca 0.07 -0.37 0.00 0.00 -1.87 0.00 0.00 60.65 58.48 3kwo h LYS 108 Cb 0.79 -0.02 -0.01 0.00 0.08 0.00 0.00 32.23 33.08 3kwo h LYS 108 CO 0.06 1.01 0.07 1.25 -0.57 0.00 0.00 179.45 181.27 3kwo h LEU 109 N 0.70 0.12 -0.14 2.94 5.85 -0.93 -0.80 115.31 123.05 3kwo h LEU 109 Ca 0.08 -0.00 0.04 0.00 0.84 0.00 0.00 57.88 58.83 3kwo h LEU 109 Cb 0.84 -0.03 -0.04 0.00 0.37 0.00 0.00 40.66 41.80 3kwo h LEU 109 CO 0.07 0.09 -0.09 -1.13 -0.34 0.00 0.00 178.44 177.04 3kwo h ASN 110 N 0.14 -0.31 -0.73 1.25 -1.24 -0.93 0.33 115.58 114.09 3kwo h ASN 110 Ca 0.04 0.07 0.05 0.00 0.71 0.00 0.00 56.30 57.17 3kwo h ASN 110 Cb -0.02 0.16 -0.05 0.00 0.73 0.00 0.00 38.32 39.14 3kwo h ASN 110 CO -0.01 -0.13 0.44 -0.08 -1.29 0.00 0.00 177.43 176.36 3kwo h GLU 111 N -0.10 0.78 -0.55 6.67 4.81 -1.06 0.85 114.58 125.99 3kwo h GLU 111 Ca 0.09 -0.05 -0.01 0.00 -0.13 0.00 0.00 59.36 59.26 3kwo h GLU 111 Cb 0.22 -0.18 -0.03 0.00 0.63 0.00 0.00 28.75 29.40 3kwo h GLU 111 CO -0.20 0.52 0.30 0.00 -0.73 0.00 0.00 179.01 178.89 3kwo h ALA 112 N 1.36 0.70 -0.78 2.92 0.00 -0.83 -1.71 119.26 120.92 3kwo h ALA 112 Ca 0.32 -0.10 -0.03 0.00 0.00 0.00 0.00 54.91 55.10 3kwo h ALA 112 Cb 0.15 -0.22 -0.04 0.00 0.00 0.00 0.00 17.79 17.68 3kwo h ALA 112 CO -0.16 0.23 0.36 0.00 0.00 0.00 0.00 179.25 179.68 3kwo h ALA 113 N 1.13 1.01 -0.33 0.00 0.00 -0.34 -2.26 119.26 118.47 3kwo h ALA 113 Ca 0.19 -0.16 -0.04 0.00 0.00 0.00 0.00 54.91 54.90 3kwo h ALA 113 Cb 0.05 -0.31 -0.01 0.00 0.00 0.00 0.00 17.79 17.52 3kwo h ALA 113 CO -0.03 0.59 0.05 0.93 0.00 0.00 0.00 179.25 180.79 3kwo h GLU 114 N 1.11 0.56 0.00 0.00 5.08 -0.56 -0.16 114.58 120.61 3kwo h GLU 114 Ca 0.27 -0.15 -0.01 0.00 -1.00 0.00 0.00 59.36 58.47 3kwo h GLU 114 Cb 0.14 -0.06 -0.00 0.00 0.50 0.00 0.00 28.75 29.32 3kwo h GLU 114 CO -0.03 0.64 -0.04 0.87 -1.00 0.00 0.00 179.01 179.45 3kwo h LYS 115 N 0.38 0.00 -0.19 2.33 1.57 -1.18 -1.39 116.57 118.11 3kwo h LYS 115 Ca 0.10 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.88 3kwo h LYS 115 Cb 0.36 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.67 3kwo h LYS 115 CO 0.01 0.04 0.00 0.39 -0.57 0.00 0.00 179.45 179.32 3kwo n GLU 116 N -4.06 2.02 -3.42 3.15 1.02 -0.86 -4.95 120.64 113.53 3kwo n GLU 116 Ca -0.03 -1.52 -0.25 0.00 -0.02 0.00 0.00 57.16 55.34 3kwo n GLU 116 Cb 0.13 -1.45 0.01 0.00 -0.02 0.00 0.00 31.44 30.11 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 0.77 -4.53 -4.39 1.62 7.64 -0.52 -4.90 113.62 109.30 3kwo n SER 117 Ca 0.17 -0.46 -0.45 0.00 1.01 0.00 0.00 58.87 59.13 3kwo n SER 117 Cb 0.45 -3.69 -0.02 0.00 -1.01 0.00 0.00 64.21 59.94 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 -2.86 6.72 0.30 6.43 -1.08 -0.16 -4.88 116.67 121.14 3kwo s ASP 118 Ca 0.44 -2.42 0.02 0.00 -0.52 0.00 0.00 52.55 50.08 3kwo s ASP 118 Cb -0.22 -2.30 0.48 0.00 -1.46 0.00 0.00 42.92 39.41 3kwo s ASP 118 CO 0.55 -0.80 1.81 0.71 0.52 0.00 0.00 175.17 177.96 3kwo h THR 119 N 5.25 1.22 0.07 1.71 1.35 -1.91 -1.56 112.91 119.05 3kwo h THR 119 Ca 0.14 -0.93 -0.00 0.00 -0.55 0.00 0.00 66.41 65.06 3kwo h THR 119 Cb 1.02 0.98 0.00 0.00 -1.73 0.00 0.00 68.15 68.43 3kwo h THR 119 CO 0.94 0.32 -0.03 0.74 -0.25 0.00 0.00 175.52 177.23 3kwo h THR 120 N 0.57 1.05 -0.23 6.82 2.02 -1.98 -0.82 112.91 120.35 3kwo h THR 120 Ca 0.11 -0.42 -0.11 0.00 0.77 0.00 0.00 66.41 66.76 3kwo h THR 120 Cb 0.42 1.33 -0.01 0.00 -1.74 0.00 0.00 68.15 68.15 3kwo h THR 120 CO 0.02 0.10 -0.34 0.74 0.37 0.00 0.00 175.52 176.41 3kwo h THR 121 N -0.28 1.29 -0.29 3.16 2.02 -1.95 -1.71 112.91 115.14 3kwo h THR 121 Ca -0.01 -1.44 -0.00 0.00 0.77 0.00 0.00 66.41 65.73 3kwo h THR 121 Cb 0.24 1.48 -0.01 0.00 -1.74 0.00 0.00 68.15 68.12 3kwo h THR 121 CO 0.02 0.45 0.18 0.00 0.37 0.00 0.00 175.52 176.53 3kwo h ALA 122 N 1.21 0.37 -0.74 6.16 0.00 -1.12 0.57 119.26 125.72 3kwo h ALA 122 Ca 0.05 -0.05 -0.00 0.00 0.00 0.00 0.00 54.91 54.91 3kwo h ALA 122 Cb 0.80 -0.12 -0.04 0.00 0.00 0.00 0.00 17.79 18.43 3kwo h ALA 122 CO 0.06 -0.13 0.45 0.00 0.00 0.00 0.00 179.25 179.63 3kwo h ALA 123 N 1.07 0.94 -0.35 0.00 0.00 -0.95 0.24 119.26 120.21 3kwo h ALA 123 Ca 0.10 -0.09 0.01 0.00 0.00 0.00 0.00 54.91 54.94 3kwo h ALA 123 Cb 0.01 -0.30 -0.02 0.00 0.00 0.00 0.00 17.79 17.49 3kwo h ALA 123 CO -0.02 0.41 0.22 0.35 0.00 0.00 0.00 179.25 180.21 3kwo h PHE 124 N 1.01 0.41 -0.32 0.00 3.57 -0.83 -0.09 116.94 120.69 3kwo h PHE 124 Ca 0.27 0.01 -0.01 0.00 3.53 0.00 0.00 57.97 61.77 3kwo h PHE 124 Cb -0.03 -0.13 -0.02 0.00 2.79 0.00 0.00 35.95 38.56 3kwo h PHE 124 CO -0.01 0.25 0.17 0.00 -2.23 0.00 0.00 178.31 176.49 3kwo h ALA 125 N 1.14 0.41 -0.29 2.41 0.00 -0.39 -2.58 119.26 119.97 3kwo h ALA 125 Ca 0.14 -0.07 -0.15 0.00 0.00 0.00 0.00 54.91 54.82 3kwo h ALA 125 Cb -0.02 -0.13 -0.01 0.00 0.00 0.00 0.00 17.79 17.63 3kwo h ALA 125 CO -0.05 -0.06 -0.43 1.96 0.00 0.00 0.00 179.25 180.67 3kwo h GLN 126 N 0.40 0.73 -0.63 0.00 4.20 -0.73 0.14 115.11 119.22 3kwo h GLN 126 Ca 0.11 -0.39 0.06 0.00 0.06 0.00 0.00 58.65 58.49 3kwo h GLN 126 Cb 0.06 0.02 -0.05 0.00 0.30 0.00 0.00 27.48 27.81 3kwo h GLN 126 CO -0.02 1.01 0.34 1.49 -0.67 0.00 0.00 178.83 180.98 3kwo h GLU 127 N 0.59 0.61 -0.10 1.46 4.81 -0.97 -0.53 114.58 120.46 3kwo h GLU 127 Ca 0.04 -0.04 -0.14 0.00 -0.13 0.00 0.00 59.36 59.09 3kwo h GLU 127 Cb 0.98 -0.14 -0.01 0.00 0.63 0.00 0.00 28.75 30.21 3kwo h GLU 127 CO 0.09 0.40 -0.55 -0.91 -0.73 0.00 0.00 179.01 177.31 3kwo h ASN 128 N 0.63 0.33 -0.59 1.04 2.35 -1.00 -2.16 115.58 116.17 3kwo h ASN 128 Ca 0.28 -0.18 -0.01 0.00 -0.55 0.00 0.00 56.30 55.84 3kwo h ASN 128 Cb 0.18 -0.09 -0.03 0.00 0.05 0.00 0.00 38.32 38.43 3kwo h ASN 128 CO -0.18 0.82 0.31 0.40 -1.65 0.00 0.00 177.43 177.13 3kwo h ILE 129 N 0.23 1.20 -0.73 2.81 2.04 -0.06 -1.34 117.51 121.66 3kwo h ILE 129 Ca 0.00 -0.52 -0.01 0.00 1.00 0.00 0.00 64.86 65.34 3kwo h ILE 129 Cb 1.04 0.46 -0.04 0.00 -0.74 0.00 0.00 36.82 37.55 3kwo h ILE 129 CO 0.09 0.22 0.43 0.00 0.00 0.00 0.00 178.15 178.89 3kwo h ALA 130 N 1.14 0.93 -0.37 1.87 0.00 -0.93 -1.20 119.26 120.70 3kwo h ALA 130 Ca 0.21 -0.09 -0.01 0.00 0.00 0.00 0.00 54.91 55.02 3kwo h ALA 130 Cb 0.07 -0.29 -0.02 0.00 0.00 0.00 0.00 17.79 17.55 3kwo h ALA 130 CO -0.03 0.41 0.20 -0.22 0.00 0.00 0.00 179.25 179.61 3kwo h LYS 131 N 1.00 0.51 0.00 0.00 3.64 -0.91 -2.60 116.57 118.19 3kwo h LYS 131 Ca 0.26 -0.06 -0.12 0.00 -1.27 0.00 0.00 60.65 59.46 3kwo h LYS 131 Cb -0.02 -0.10 -0.02 0.00 -0.41 0.00 0.00 32.23 31.68 3kwo h LYS 131 CO -0.05 0.41 -0.59 1.88 -2.27 0.00 0.00 179.45 178.83 3kwo h TYR 132 N 0.47 0.00 -0.40 1.91 0.05 -1.05 -1.93 116.97 116.01 3kwo h TYR 132 Ca 0.13 0.00 -0.05 0.00 0.05 0.00 0.00 58.73 58.86 3kwo h TYR 132 Cb 0.05 0.00 -0.02 0.00 1.01 0.00 0.00 36.73 37.77 3kwo h TYR 132 CO -0.03 0.59 0.07 0.93 -1.05 0.00 0.00 178.16 178.67 3kwo h GLU 133 N 0.00 0.67 0.01 4.88 5.08 -1.17 0.20 114.58 124.24 3kwo h GLU 133 Ca -0.01 -0.18 -0.00 0.00 -1.00 0.00 0.00 59.36 58.18 3kwo h GLU 133 Cb 1.38 -0.08 0.00 0.00 0.50 0.00 0.00 28.75 30.55 3kwo h GLU 133 CO 0.08 0.71 -0.00 -0.22 -1.00 0.00 0.00 179.01 178.58 3kwo h LYS 134 N 0.52 -0.01 -0.79 2.33 3.64 -1.45 -1.98 116.57 118.82 3kwo h LYS 134 Ca 0.12 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.51 3kwo h LYS 134 Cb 0.37 0.00 -0.04 0.00 -0.41 0.00 0.00 32.23 32.15 3kwo h LYS 134 CO 0.01 0.16 0.50 0.77 -2.27 0.00 0.00 179.45 178.62 3kwo h SER 135 N -0.18 0.93 0.02 4.20 0.02 -1.23 -2.53 113.55 114.77 3kwo h SER 135 Ca -0.00 -0.04 -0.09 0.00 -0.84 0.00 0.00 61.79 60.81 3kwo h SER 135 Cb 0.18 -0.23 -0.01 0.00 0.14 0.00 0.00 62.40 62.47 3kwo h SER 135 CO 0.00 0.70 -0.26 -0.07 -1.14 0.00 0.00 176.83 176.06 3kwo h LEU 136 N 1.08 0.39 -0.65 5.07 3.38 -0.59 0.85 115.31 124.85 3kwo h LEU 136 Ca 0.29 -0.13 0.00 0.00 0.09 0.00 0.00 57.88 58.13 3kwo h LEU 136 Cb -0.08 -0.11 0.00 0.00 0.09 0.00 0.00 40.66 40.56 3kwo h LEU 136 CO -0.06 0.65 0.00 1.87 0.09 0.00 0.00 178.44 181.00 3kwo n TRP 137 N -4.13 0.00 0.00 1.13 -0.00 -0.75 -0.84 117.44 112.86 3kwo n TRP 137 Ca -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 57.50 57.49 3kwo n TRP 137 Cb 0.40 0.00 0.00 0.00 -0.00 0.00 0.00 31.31 31.71 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 0.15 0.00 -0.20 5.87 5.41 0.29 -1.37 119.36 129.52 3kwo n ILE 139 Ca 0.00 0.00 -0.02 0.00 1.00 0.00 0.00 62.75 63.73 3kwo n ILE 139 Cb 0.00 0.00 0.20 0.00 -0.71 0.00 0.00 39.64 39.13 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 1.03 1.75 7.39 0.00 -1.23 -1.99 103.07 110.02 3kwo h GLY 140 Ca 0.00 -0.49 -0.11 0.00 0.00 0.00 0.00 47.33 46.73 3kwo h GLY 140 CO 0.00 0.47 -0.41 0.00 0.00 0.00 0.00 176.54 176.60 3kwo h ALA 141 N 1.40 1.08 -0.00 3.60 0.00 -1.47 -1.67 119.26 122.20 3kwo h ALA 141 Ca 0.24 -0.42 -0.08 0.00 0.00 0.00 0.00 54.91 54.65 3kwo h ALA 141 Cb 0.09 -0.09 -0.01 0.00 0.00 0.00 0.00 17.79 17.78 3kwo h ALA 141 CO -0.03 0.60 -0.39 1.15 0.00 0.00 0.00 179.25 180.58 3kwo h THR 142 N 0.23 1.28 0.00 0.00 2.02 -1.65 -3.07 112.91 111.73 3kwo h THR 142 Ca 0.02 -1.33 0.00 0.00 0.77 0.00 0.00 66.41 65.87 3kwo h THR 142 Cb 0.83 1.71 0.00 0.00 -1.74 0.00 0.00 68.15 68.95 3kwo h THR 142 CO 0.07 0.38 -1.06 0.18 0.37 0.00 0.00 175.52 175.46 3kwo n LEU 143 N -4.08 0.76 -4.80 2.58 4.77 -0.85 -4.97 117.00 110.40 3kwo n LEU 143 Ca -0.02 0.27 -0.30 0.00 -0.03 0.00 0.00 56.01 55.93 3kwo n LEU 143 Cb 0.42 -0.07 0.08 0.00 -2.33 0.00 0.00 43.42 41.53 3kwo n LEU 143 CO 0.39 -0.15 0.71 -1.10 -1.33 0.00 0.00 177.39 175.91 3kwo s GLN 144 N -3.35 2.23 -0.09 3.23 -0.21 -0.67 -5.06 119.66 115.74 3kwo s GLN 144 Ca -0.00 0.73 -0.04 0.00 0.02 0.00 0.00 55.36 56.07 3kwo s GLN 144 Cb 0.10 -1.93 -0.04 0.00 1.00 0.00 0.00 33.01 32.15 3kwo s GLN 144 CO 0.80 -1.54 0.09 0.20 -2.12 0.00 0.00 175.29 172.71 3kwo s GLY 145 N -3.84 2.03 0.54 3.09 0.00 -1.26 -5.02 107.32 102.86 3kwo s GLY 145 Ca 0.60 -0.73 -0.21 0.00 0.00 0.00 0.00 44.72 44.39 3kwo s GLY 145 CO 0.55 -0.49 1.26 0.00 0.00 0.00 0.00 173.10 174.41 3kwo s ALA 146 N -1.00 2.76 -1.40 3.20 0.00 -1.26 -5.22 121.76 118.85 3kwo s ALA 146 Ca 0.16 1.12 0.00 0.00 0.00 0.00 0.00 51.96 53.24 3kwo s ALA 146 Cb -0.12 -3.48 0.00 0.00 0.00 0.00 0.00 23.12 19.52 3kwo s ALA 146 CO 0.05 -1.12 0.35 0.00 0.00 0.00 0.00 175.76 175.04