#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 0.94 -0.34 -3.33 2.07 -1.94 -0.73 116.25 112.92 3kwo h VAL 3 Ca 0.00 -0.11 -0.01 0.00 0.82 0.00 0.00 66.70 67.39 3kwo h VAL 3 Cb 0.00 0.58 -0.02 0.00 -1.52 0.00 0.00 31.29 30.33 3kwo h VAL 3 CO 0.00 0.06 0.17 0.74 0.02 0.00 0.00 177.57 178.56 3kwo h THR 4 N 0.33 1.16 -0.77 2.57 2.02 -1.99 0.23 112.91 116.47 3kwo h THR 4 Ca 0.16 -0.45 -0.05 0.00 0.77 0.00 0.00 66.41 66.84 3kwo h THR 4 Cb 0.10 0.82 -0.03 0.00 -1.74 0.00 0.00 68.15 67.30 3kwo h THR 4 CO -0.14 0.17 0.29 0.11 0.37 0.00 0.00 175.52 176.32 3kwo h LYS 5 N 0.42 1.16 -0.38 6.66 1.57 -1.95 0.54 116.57 124.58 3kwo h LYS 5 Ca 0.12 -0.21 -0.12 0.00 -1.87 0.00 0.00 60.65 58.57 3kwo h LYS 5 Cb 0.11 -0.18 -0.01 0.00 0.08 0.00 0.00 32.23 32.23 3kwo h LYS 5 CO -0.02 0.94 -0.22 0.37 -0.57 0.00 0.00 179.45 179.96 3kwo h GLN 6 N 1.12 0.83 -0.76 3.15 5.75 -0.87 -1.15 115.11 123.18 3kwo h GLN 6 Ca 0.26 -0.37 0.04 0.00 -0.15 0.00 0.00 58.65 58.42 3kwo h GLN 6 Cb 0.23 -0.02 -0.05 0.00 1.07 0.00 0.00 27.48 28.71 3kwo h GLN 6 CO -0.02 1.01 0.47 -0.07 -2.65 0.00 0.00 178.83 177.57 3kwo h LEU 7 N 0.63 0.75 -0.92 -2.39 3.38 0.00 -2.65 115.31 114.12 3kwo h LEU 7 Ca 0.08 0.01 -0.05 0.00 0.09 0.00 0.00 57.88 58.01 3kwo h LEU 7 Cb 0.78 -0.15 -0.03 0.00 0.09 0.00 0.00 40.66 41.35 3kwo h LEU 7 CO 0.06 0.51 0.20 -0.07 0.09 0.00 0.00 178.44 179.23 3kwo h LEU 8 N 0.89 0.92 -1.27 1.67 3.38 -0.76 0.20 115.31 120.34 3kwo h LEU 8 Ca 0.31 -0.16 0.00 0.00 0.09 0.00 0.00 57.88 58.12 3kwo h LEU 8 Cb 0.08 -0.24 0.00 0.00 0.09 0.00 0.00 40.66 40.59 3kwo h LEU 8 CO -0.14 0.86 0.00 1.67 0.09 0.00 0.00 178.44 180.93 3kwo n GLN 9 N -4.27 0.04 0.00 1.13 -0.06 -0.45 -1.95 117.38 111.82 3kwo n GLN 9 Ca 0.05 0.00 0.00 0.00 -2.00 0.00 0.00 57.00 55.05 3kwo n GLN 9 Cb 0.22 -1.15 0.00 0.00 -4.06 0.00 0.00 30.24 25.25 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 0.62 0.00 -0.23 3.69 7.27 0.71 -1.12 117.38 128.31 3kwo n GLN 11 Ca 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 57.00 57.05 3kwo n GLN 11 Cb 0.01 0.00 0.09 0.00 2.41 0.00 0.00 30.24 32.75 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 0.89 -0.37 1.69 0.00 -1.67 -2.38 119.26 117.43 3kwo h ALA 12 Ca 0.00 0.00 -0.15 0.00 0.00 0.00 0.00 54.91 54.76 3kwo h ALA 12 Cb 0.00 -0.16 -0.01 0.00 0.00 0.00 0.00 17.79 17.63 3kwo h ALA 12 CO 0.00 0.10 -0.37 -0.44 0.00 0.00 0.00 179.25 178.54 3kwo h ASP 13 N 0.74 0.94 -0.97 0.00 3.32 -1.39 -1.38 116.42 117.67 3kwo h ASP 13 Ca 0.29 -0.42 0.01 0.00 0.02 0.00 0.00 57.03 56.93 3kwo h ASP 13 Cb 0.13 -0.26 -0.05 0.00 0.22 0.00 0.00 39.33 39.37 3kwo h ASP 13 CO -0.15 1.20 0.65 0.00 -1.72 0.00 0.00 179.24 179.21 3kwo h ALA 14 N 0.85 1.31 -0.35 3.45 0.00 -1.80 0.13 119.26 122.85 3kwo h ALA 14 Ca 0.06 -0.07 -0.02 0.00 0.00 0.00 0.00 54.91 54.89 3kwo h ALA 14 Cb 0.95 -0.40 -0.02 0.00 0.00 0.00 0.00 17.79 18.33 3kwo h ALA 14 CO 0.09 0.65 0.16 1.25 0.00 0.00 0.00 179.25 181.39 3kwo h HIS 15 N 1.32 0.52 -0.59 0.00 -0.00 -1.07 -0.31 115.15 115.01 3kwo h HIS 15 Ca 0.36 -0.03 -0.01 0.00 -0.00 0.00 0.00 60.37 60.69 3kwo h HIS 15 Cb -0.15 -0.16 -0.03 0.00 -0.00 0.00 0.00 27.41 27.07 3kwo h HIS 15 CO -0.00 0.46 0.33 1.25 -0.00 0.00 0.00 177.93 179.98 3kwo h HIS 16 N 0.42 0.81 -0.12 5.26 6.17 -0.65 -2.07 115.15 124.97 3kwo h HIS 16 Ca 0.12 -0.02 -0.12 0.00 0.71 0.00 0.00 60.37 61.07 3kwo h HIS 16 Cb 0.15 -0.26 -0.01 0.00 2.52 0.00 0.00 27.41 29.81 3kwo h HIS 16 CO -0.01 0.58 -0.44 -0.07 0.71 0.00 0.00 177.93 178.70 3kwo h LEU 17 N 0.80 0.31 -0.44 0.26 3.38 -0.92 -0.95 115.31 117.75 3kwo h LEU 17 Ca 0.21 -0.14 0.01 0.00 0.09 0.00 0.00 57.88 58.05 3kwo h LEU 17 Cb 0.03 -0.09 -0.02 0.00 0.09 0.00 0.00 40.66 40.67 3kwo h LEU 17 CO -0.04 0.72 0.29 -0.25 0.09 0.00 0.00 178.44 179.25 3kwo h TRP 18 N 0.24 0.54 -0.14 1.13 7.01 -0.57 0.24 115.95 124.40 3kwo h TRP 18 Ca 0.02 0.01 -0.01 0.00 2.11 0.00 0.00 58.89 61.02 3kwo h TRP 18 Cb 0.88 -0.18 -0.01 0.00 -2.10 0.00 0.00 29.16 27.75 3kwo h TRP 18 CO 0.02 0.34 0.04 0.28 -2.79 0.00 0.00 178.44 176.33 3kwo h VAL 19 N 0.58 1.18 -0.68 2.65 2.07 -1.12 -2.94 116.25 118.00 3kwo h VAL 19 Ca 0.16 -0.56 -0.03 0.00 0.82 0.00 0.00 66.70 67.09 3kwo h VAL 19 Cb -0.05 1.30 -0.03 0.00 -1.52 0.00 0.00 31.29 30.99 3kwo h VAL 19 CO -0.04 0.17 0.31 0.11 0.02 0.00 0.00 177.57 178.14 3kwo h LYS 20 N 0.04 0.99 0.00 1.57 1.57 -0.91 -1.84 116.57 117.99 3kwo h LYS 20 Ca 0.04 -0.16 -0.03 0.00 -1.87 0.00 0.00 60.65 58.64 3kwo h LYS 20 Cb 0.23 -0.17 -0.00 0.00 0.08 0.00 0.00 32.23 32.36 3kwo h LYS 20 CO -0.00 0.80 -0.15 0.74 -0.57 0.00 0.00 179.45 180.27 3kwo h PHE 21 N 0.95 0.00 -0.48 -1.35 0.04 -0.53 -0.97 116.94 114.60 3kwo h PHE 21 Ca 0.23 0.00 -0.10 0.00 2.80 0.00 0.00 57.97 60.91 3kwo h PHE 21 Cb 0.14 0.00 -0.02 0.00 2.20 0.00 0.00 35.95 38.28 3kwo h PHE 21 CO 0.01 0.15 -0.07 0.45 -0.60 0.00 0.00 178.31 178.24 3kwo h HIS 22 N 0.00 1.00 -0.31 -0.55 3.86 -1.15 -1.06 115.15 116.94 3kwo h HIS 22 Ca -0.00 -0.20 0.06 0.00 -1.16 0.00 0.00 60.37 59.07 3kwo h HIS 22 Cb 0.31 -0.25 -0.05 0.00 1.06 0.00 0.00 27.41 28.48 3kwo h HIS 22 CO 0.00 0.96 -0.04 -0.97 0.86 0.00 0.00 177.93 178.75 3kwo h ASN 23 N 0.75 -0.20 -0.74 2.45 -1.24 -0.87 0.14 115.58 115.87 3kwo h ASN 23 Ca 0.13 0.08 0.02 0.00 0.71 0.00 0.00 56.30 57.24 3kwo h ASN 23 Cb 0.61 0.16 -0.04 0.00 0.73 0.00 0.00 38.32 39.78 3kwo h ASN 23 CO 0.04 -0.06 0.48 1.88 -1.29 0.00 0.00 177.43 178.47 3kwo h TYR 24 N 0.05 0.90 -0.73 0.67 0.05 -1.23 -0.87 116.97 115.80 3kwo h TYR 24 Ca 0.15 0.02 -0.02 0.00 0.05 0.00 0.00 58.73 58.93 3kwo h TYR 24 Cb 0.22 -0.30 -0.03 0.00 1.01 0.00 0.00 36.73 37.62 3kwo h TYR 24 CO -0.26 0.54 0.38 1.25 -1.05 0.00 0.00 178.16 179.01 3kwo h HIS 25 N 0.95 1.04 0.12 4.88 2.76 -0.38 -2.74 115.15 121.77 3kwo h HIS 25 Ca 0.28 -0.04 -0.29 0.00 -2.20 0.00 0.00 60.37 58.12 3kwo h HIS 25 Cb -0.04 -0.33 -0.00 0.00 1.55 0.00 0.00 27.41 28.59 3kwo h HIS 25 CO -0.03 0.75 -1.41 -1.49 -1.30 0.00 0.00 177.93 174.45 3kwo h TRP 26 N 1.02 0.46 -0.09 5.26 6.55 -0.54 -3.41 115.95 125.20 3kwo h TRP 26 Ca 0.26 -0.33 0.00 0.00 0.95 0.00 0.00 58.89 59.76 3kwo h TRP 26 Cb 0.08 -0.02 0.00 0.00 -0.86 0.00 0.00 29.16 28.36 3kwo h TRP 26 CO 0.00 1.33 0.00 0.09 -1.05 0.00 0.00 178.44 178.81 3kwo n ASN 27 N -3.48 2.15 -4.76 -3.49 5.03 -0.35 -4.97 115.26 105.40 3kwo n ASN 27 Ca -0.13 -1.58 -0.38 0.00 0.87 0.00 0.00 54.58 53.36 3kwo n ASN 27 Cb 1.03 -0.05 0.00 0.00 -1.02 0.00 0.00 39.78 39.75 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 -0.95 2.74 0.02 2.41 0.11 -1.04 -2.31 120.40 121.37 3kwo s VAL 28 Ca 0.15 0.59 0.03 0.00 -2.93 0.00 0.00 61.98 59.82 3kwo s VAL 28 Cb 0.10 -3.32 -0.01 0.00 -1.53 0.00 0.00 36.38 31.62 3kwo s VAL 28 CO 0.14 0.03 -0.08 -0.54 -3.33 0.00 0.00 175.10 171.32 3kwo s LYS 29 N -2.56 0.59 0.00 1.54 -0.14 0.97 -4.88 119.74 115.27 3kwo s LYS 29 Ca 0.62 -0.50 0.00 0.00 -1.36 0.00 0.00 55.97 54.74 3kwo s LYS 29 Cb -0.34 -0.51 0.00 0.00 -1.68 0.00 0.00 37.83 35.30 3kwo s LYS 29 CO 0.42 0.13 0.00 0.41 -0.76 0.00 0.00 175.35 175.55 3kwo n GLY 30 N 2.26 1.56 0.35 -3.33 0.00 -1.26 -3.84 105.19 100.93 3kwo n GLY 30 Ca -0.17 -2.20 0.08 0.00 0.00 0.00 0.00 46.02 43.73 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 0.57 -1.83 0.99 5.85 -2.01 0.24 115.31 119.12 3kwo h LEU 31 Ca 0.00 0.01 0.00 0.00 0.84 0.00 0.00 57.88 58.73 3kwo h LEU 31 Cb 0.00 -0.11 0.00 0.00 0.37 0.00 0.00 40.66 40.92 3kwo h LEU 31 CO 0.00 0.36 0.00 0.00 -0.34 0.00 0.00 178.44 178.46 3kwo n GLN 32 N -4.48 2.30 -0.24 1.25 3.00 -1.26 -4.54 117.38 113.40 3kwo n GLN 32 Ca 0.10 -1.07 -0.02 0.00 -0.01 0.00 0.00 57.00 56.00 3kwo n GLN 32 Cb 0.28 -1.74 0.04 0.00 0.00 0.00 0.00 30.24 28.82 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 1.37 -0.76 -0.28 1.08 3.57 -0.84 -1.90 116.94 119.17 3kwo h PHE 33 Ca 0.00 0.07 -0.08 0.00 3.53 0.00 0.00 57.97 61.50 3kwo h PHE 33 Cb 0.98 0.44 -0.01 0.00 2.79 0.00 0.00 35.95 40.15 3kwo h PHE 33 CO 0.37 -0.37 -0.12 0.35 -2.23 0.00 0.00 178.31 176.31 3kwo h PHE 34 N -0.09 0.67 -0.80 0.41 3.57 -1.85 0.78 116.94 119.64 3kwo h PHE 34 Ca 0.29 -0.16 -0.03 0.00 3.53 0.00 0.00 57.97 61.60 3kwo h PHE 34 Cb 0.56 -0.16 -0.04 0.00 2.79 0.00 0.00 35.95 39.10 3kwo h PHE 34 CO -0.65 0.82 0.39 0.66 -2.23 0.00 0.00 178.31 177.30 3kwo h SER 35 N 0.33 1.03 -0.55 0.41 4.64 -1.86 0.42 113.55 117.97 3kwo h SER 35 Ca 0.07 -0.12 -0.11 0.00 -0.47 0.00 0.00 61.79 61.16 3kwo h SER 35 Cb 0.64 -0.26 -0.02 0.00 -0.31 0.00 0.00 62.40 62.44 3kwo h SER 35 CO 0.04 0.87 -0.07 0.40 -0.87 0.00 0.00 176.83 177.19 3kwo h ILE 36 N 1.13 1.27 -0.38 0.95 1.08 -1.16 0.94 117.51 121.35 3kwo h ILE 36 Ca 0.28 -1.23 0.01 0.00 -0.39 0.00 0.00 64.86 63.53 3kwo h ILE 36 Cb 0.10 0.91 -0.02 0.00 -3.07 0.00 0.00 36.82 34.74 3kwo h ILE 36 CO -0.04 0.44 0.23 -0.74 -0.69 0.00 0.00 178.15 177.35 3kwo h HIS 37 N 0.93 0.43 -0.33 1.37 2.76 -0.49 0.00 115.15 119.82 3kwo h HIS 37 Ca 0.15 0.01 -0.08 0.00 -2.20 0.00 0.00 60.37 58.25 3kwo h HIS 37 Cb 0.64 -0.14 -0.01 0.00 1.55 0.00 0.00 27.41 29.45 3kwo h HIS 37 CO 0.04 0.25 -0.12 0.93 -1.30 0.00 0.00 177.93 177.73 3kwo h GLU 38 N 0.46 0.66 -0.62 5.26 4.39 -0.70 -2.38 114.58 121.64 3kwo h GLU 38 Ca 0.15 -0.27 -0.02 0.00 0.34 0.00 0.00 59.36 59.56 3kwo h GLU 38 Cb -0.00 -0.03 -0.03 0.00 -0.10 0.00 0.00 28.75 28.59 3kwo h GLU 38 CO -0.07 0.85 0.32 -0.92 -1.16 0.00 0.00 179.01 178.04 3kwo h TYR 39 N 0.43 0.87 0.00 4.33 3.20 -0.63 -2.42 116.97 122.76 3kwo h TYR 39 Ca 0.08 -0.03 -0.03 0.00 3.14 0.00 0.00 58.73 61.89 3kwo h TYR 39 Cb 0.64 -0.28 -0.00 0.00 1.54 0.00 0.00 36.73 38.63 3kwo h TYR 39 CO 0.06 0.64 -0.13 1.79 -1.64 0.00 0.00 178.16 178.87 3kwo h THR 40 N 0.85 0.31 -0.16 1.81 1.35 -0.98 -0.38 112.91 115.70 3kwo h THR 40 Ca 0.22 -0.97 -0.11 0.00 -0.55 0.00 0.00 66.41 64.99 3kwo h THR 40 Cb 0.08 1.76 0.00 0.00 -1.73 0.00 0.00 68.15 68.26 3kwo h THR 40 CO -0.03 0.13 -0.34 -0.08 -0.25 0.00 0.00 175.52 174.95 3kwo h GLU 41 N 0.00 0.52 -0.70 4.72 4.81 -1.06 -0.16 114.58 122.71 3kwo h GLU 41 Ca -0.00 -0.34 -0.02 0.00 -0.13 0.00 0.00 59.36 58.87 3kwo h GLU 41 Cb 0.75 0.05 -0.03 0.00 0.63 0.00 0.00 28.75 30.14 3kwo h GLU 41 CO 0.02 0.95 0.37 -0.22 -0.73 0.00 0.00 179.01 179.40 3kwo h LYS 42 N 0.16 0.99 -0.58 1.92 1.63 -1.13 -2.08 116.57 117.48 3kwo h LYS 42 Ca 0.00 -0.13 -0.00 0.00 -0.85 0.00 0.00 60.65 59.67 3kwo h LYS 42 Cb 0.94 -0.19 -0.03 0.00 -0.60 0.00 0.00 32.23 32.36 3kwo h LYS 42 CO 0.08 0.76 0.34 0.00 -3.45 0.00 0.00 179.45 177.18 3kwo h ALA 43 N 1.18 0.74 -0.06 5.00 0.00 -0.84 -0.96 119.26 124.32 3kwo h ALA 43 Ca 0.24 -0.08 -0.13 0.00 0.00 0.00 0.00 54.91 54.95 3kwo h ALA 43 Cb 0.07 -0.23 -0.01 0.00 0.00 0.00 0.00 17.79 17.61 3kwo h ALA 43 CO -0.04 0.23 -0.54 0.10 0.00 0.00 0.00 179.25 179.01 3kwo h TYR 44 N 0.78 0.21 -0.78 0.00 -0.00 -0.86 -2.53 116.97 113.79 3kwo h TYR 44 Ca 0.21 -0.07 -0.02 0.00 0.00 0.00 0.00 58.73 58.84 3kwo h TYR 44 Cb -0.00 -0.04 -0.04 0.00 0.00 0.00 0.00 36.73 36.65 3kwo h TYR 44 CO -0.02 0.67 0.39 0.93 -0.00 0.00 0.00 178.16 180.13 3kwo h GLU 45 N 0.13 1.11 -1.73 0.10 5.08 -1.08 0.41 114.58 118.60 3kwo h GLU 45 Ca 0.00 -0.15 0.00 0.00 -1.00 0.00 0.00 59.36 58.21 3kwo h GLU 45 Cb 0.99 -0.20 0.00 0.00 0.50 0.00 0.00 28.75 30.03 3kwo h GLU 45 CO 0.08 0.85 0.00 0.39 -1.00 0.00 0.00 179.01 179.33 3kwo n GLU 46 N -4.39 0.01 0.00 2.33 1.02 -0.39 -1.59 120.64 117.64 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 0.12 -1.43 0.00 0.00 -0.02 0.00 0.00 31.44 30.11 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 0.93 0.00 -0.05 0.62 0.00 0.13 -0.83 120.51 121.32 3kwo n ALA 48 Ca 0.00 0.00 -0.10 0.00 0.00 0.00 0.00 53.44 53.34 3kwo n ALA 48 Cb 0.01 0.00 -0.04 0.00 0.00 0.00 0.00 19.45 19.42 3kwo n ALA 48 CO 0.00 0.00 0.00 1.49 0.00 0.00 0.00 177.50 178.99 3kwo h GLU 49 N 0.00 0.26 -0.50 0.00 4.81 -1.55 -2.54 114.58 115.06 3kwo h GLU 49 Ca 0.00 -0.03 0.05 0.00 -0.13 0.00 0.00 59.36 59.26 3kwo h GLU 49 Cb 0.00 -0.05 -0.05 0.00 0.63 0.00 0.00 28.75 29.28 3kwo h GLU 49 CO 0.00 0.24 0.22 1.25 -0.73 0.00 0.00 179.01 179.99 3kwo h LEU 50 N 0.21 0.28 -0.49 1.64 5.85 -1.25 -0.54 115.31 121.00 3kwo h LEU 50 Ca 0.07 0.04 0.07 0.00 0.84 0.00 0.00 57.88 58.90 3kwo h LEU 50 Cb 0.05 -0.00 -0.06 0.00 0.37 0.00 0.00 40.66 41.02 3kwo h LEU 50 CO -0.01 0.19 0.16 0.15 -0.34 0.00 0.00 178.44 178.59 3kwo h PHE 51 N 0.43 0.27 -0.44 1.25 3.57 -1.80 -0.61 116.94 119.61 3kwo h PHE 51 Ca 0.23 0.03 -0.10 0.00 3.53 0.00 0.00 57.97 61.65 3kwo h PHE 51 Cb 0.19 -0.05 -0.01 0.00 2.79 0.00 0.00 35.95 38.87 3kwo h PHE 51 CO -0.13 0.07 -0.14 0.22 -2.23 0.00 0.00 178.31 176.11 3kwo h ASP 52 N 0.32 0.88 -0.40 0.41 3.58 -1.02 -2.64 116.42 117.55 3kwo h ASP 52 Ca 0.24 -0.37 -0.06 0.00 0.42 0.00 0.00 57.03 57.26 3kwo h ASP 52 Cb 0.27 -0.24 -0.01 0.00 1.72 0.00 0.00 39.33 41.07 3kwo h ASP 52 CO -0.26 1.05 0.03 0.28 -2.88 0.00 0.00 179.24 177.46 3kwo h SER 53 N 0.69 0.67 -0.20 2.28 0.02 -0.76 -0.03 113.55 116.21 3kwo h SER 53 Ca 0.11 -0.29 -0.00 0.00 -0.84 0.00 0.00 61.79 60.77 3kwo h SER 53 Cb 0.68 -0.18 -0.01 0.00 0.14 0.00 0.00 62.40 63.04 3kwo h SER 53 CO 0.05 0.79 0.11 0.00 -1.14 0.00 0.00 176.83 176.64 3kwo h ALA 55 N 1.00 0.23 0.00 0.00 0.00 -1.30 -1.26 119.26 117.93 3kwo h ALA 55 Ca 0.07 0.01 -0.09 0.00 0.00 0.00 0.00 54.91 54.90 3kwo h ALA 55 Cb 0.06 -0.02 -0.01 0.00 0.00 0.00 0.00 17.79 17.82 3kwo h ALA 55 CO -0.01 -0.33 -0.44 0.93 0.00 0.00 0.00 179.25 179.40 3kwo h GLU 56 N 0.20 0.00 -0.59 0.00 5.08 -0.90 -1.42 114.58 116.95 3kwo h GLU 56 Ca 0.08 0.00 -0.09 0.00 -1.00 0.00 0.00 59.36 58.36 3kwo h GLU 56 Cb 0.03 0.00 -0.02 0.00 0.50 0.00 0.00 28.75 29.26 3kwo h GLU 56 CO -0.07 0.44 0.03 -0.09 -1.00 0.00 0.00 179.01 178.33 3kwo h ARG 57 N 0.00 1.02 -0.54 2.33 9.65 -0.68 -1.11 114.38 125.04 3kwo h ARG 57 Ca -0.00 -0.31 0.04 0.00 -1.10 0.00 0.00 59.98 58.61 3kwo h ARG 57 Cb 0.80 -0.10 -0.04 0.00 -1.39 0.00 0.00 29.97 29.24 3kwo h ARG 57 CO 0.06 0.99 0.29 0.28 2.80 0.00 0.00 179.97 184.38 3kwo h VAL 58 N 0.91 0.98 -0.81 0.20 2.07 -0.72 -1.45 116.25 117.44 3kwo h VAL 58 Ca 0.17 -0.19 -0.01 0.00 0.82 0.00 0.00 66.70 67.49 3kwo h VAL 58 Cb 0.51 0.37 -0.04 0.00 -1.52 0.00 0.00 31.29 30.61 3kwo h VAL 58 CO 0.02 0.10 0.47 -0.07 0.02 0.00 0.00 177.57 178.12 3kwo h LEU 59 N 0.56 0.98 -1.47 2.57 3.38 -1.04 -1.63 115.31 118.67 3kwo h LEU 59 Ca 0.23 -0.08 0.03 0.00 0.09 0.00 0.00 57.88 58.15 3kwo h LEU 59 Cb 0.11 -0.25 -0.03 0.00 0.09 0.00 0.00 40.66 40.58 3kwo h LEU 59 CO -0.14 0.77 0.39 1.56 0.09 0.00 0.00 178.44 181.11 3kwo h GLN 60 N 1.11 0.69 -0.06 1.13 4.20 -0.77 -2.13 115.11 119.28 3kwo h GLN 60 Ca 0.29 -0.04 0.00 0.00 0.06 0.00 0.00 58.65 58.96 3kwo h GLN 60 Cb -0.02 -0.15 0.00 0.00 0.30 0.00 0.00 27.48 27.61 3kwo h GLN 60 CO -0.05 0.45 0.00 1.28 -0.67 0.00 0.00 178.83 179.84 3kwo n LEU 61 N -4.46 0.64 0.00 1.46 4.77 -0.59 -4.87 117.00 113.95 3kwo n LEU 61 Ca 0.07 -0.26 0.00 0.00 -0.03 0.00 0.00 56.01 55.78 3kwo n LEU 61 Cb 0.12 -0.04 0.00 0.00 -2.33 0.00 0.00 43.42 41.17 3kwo n LEU 61 CO 0.35 0.13 0.00 0.61 -1.33 0.00 0.00 177.39 177.15 3kwo n GLY 62 N 0.92 0.78 3.77 -0.72 0.00 -0.80 -5.07 105.19 104.06 3kwo n GLY 62 Ca 0.15 -0.06 -0.27 0.00 0.00 0.00 0.00 46.02 45.84 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 -0.60 2.21 -0.11 1.61 2.56 -0.69 -5.01 118.70 118.67 3kwo s GLU 63 Ca 0.00 -2.00 -0.15 0.00 0.00 0.00 0.00 54.97 52.82 3kwo s GLU 63 Cb 0.00 -1.91 -0.05 0.00 2.00 0.00 0.00 34.13 34.18 3kwo s GLU 63 CO 0.00 -0.26 0.38 0.15 -0.56 0.00 0.00 175.26 174.97 3kwo s LYS 64 N -3.97 4.18 0.92 4.30 1.02 -1.26 -3.60 119.74 121.33 3kwo s LYS 64 Ca 0.33 0.29 -0.11 0.00 0.02 0.00 0.00 55.97 56.50 3kwo s LYS 64 Cb 0.03 -3.37 0.14 0.00 -0.52 0.00 0.00 37.83 34.11 3kwo s LYS 64 CO 0.18 0.33 1.09 0.00 -0.92 0.00 0.00 175.35 176.04 3kwo s ALA 65 N 0.11 1.34 -0.01 5.17 0.00 -1.26 -4.91 121.76 122.20 3kwo s ALA 65 Ca 0.22 0.14 -0.30 0.00 0.00 0.00 0.00 51.96 52.02 3kwo s ALA 65 Cb -0.15 -3.28 -0.05 0.00 0.00 0.00 0.00 23.12 19.65 3kwo s ALA 65 CO 0.08 -2.58 1.36 0.42 0.00 0.00 0.00 175.76 175.04 3kwo s ILE 66 N -2.79 3.81 -0.25 0.00 1.01 -1.26 -4.92 121.20 116.81 3kwo s ILE 66 Ca 0.65 1.19 0.07 0.00 0.00 0.00 0.00 60.65 62.56 3kwo s ILE 66 Cb -0.20 -3.77 -0.09 0.00 0.01 0.00 0.00 42.46 38.41 3kwo s ILE 66 CO 0.58 0.00 0.27 0.35 0.00 0.00 0.00 174.94 176.14 3kwo n THR 67 N 4.63 0.00 -3.56 2.92 -2.24 -1.26 -5.00 114.28 109.76 3kwo n THR 67 Ca 0.13 -0.28 -0.37 0.00 -2.27 0.00 0.00 64.05 61.25 3kwo n THR 67 Cb 0.44 0.81 -0.09 0.00 -2.10 0.00 0.00 70.33 69.39 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 7.55 0.00 -0.14 0.00 3.07 -1.99 -1.30 115.11 122.29 3kwo h GLN 69 Ca -0.37 0.00 -0.07 0.00 0.09 0.00 0.00 58.65 58.31 3kwo h GLN 69 Cb 1.17 0.00 -0.00 0.00 0.08 0.00 0.00 27.48 28.73 3kwo h GLN 69 CO 0.67 0.03 -0.17 -0.22 0.09 0.00 0.00 178.83 179.23 3kwo h LYS 70 N 0.00 0.36 -0.60 0.06 3.64 -2.03 -2.88 116.57 115.12 3kwo h LYS 70 Ca -0.00 -0.20 0.03 0.00 -1.27 0.00 0.00 60.65 59.21 3kwo h LYS 70 Cb 0.26 0.01 -0.04 0.00 -0.41 0.00 0.00 32.23 32.05 3kwo h LYS 70 CO 0.00 0.76 0.36 0.28 -2.27 0.00 0.00 179.45 178.59 3kwo h VAL 71 N -0.02 1.06 0.00 2.00 2.07 -1.72 -1.35 116.25 118.29 3kwo h VAL 71 Ca 0.02 -0.24 0.00 0.00 0.82 0.00 0.00 66.70 67.30 3kwo h VAL 71 Cb 0.71 0.29 0.00 0.00 -1.52 0.00 0.00 31.29 30.77 3kwo h VAL 71 CO 0.04 0.13 0.00 0.18 0.02 0.00 0.00 177.57 177.94 3kwo n LEU 72 N -4.75 0.00 0.00 2.57 4.77 -0.59 -1.26 117.00 117.74 3kwo n LEU 72 Ca 0.05 0.00 0.00 0.00 -0.03 0.00 0.00 56.01 56.03 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 0.32 0.00 0.00 -0.62 -1.33 0.00 0.00 177.39 175.76 3kwo n GLU 74 N 0.56 0.00 0.05 3.23 1.02 -0.51 -2.71 120.64 122.29 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 0.16 0.00 -0.02 0.00 0.00 31.44 31.58 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 0.67 -4.76 1.62 4.13 -0.39 -4.93 115.26 111.60 3kwo n ASN 75 Ca 0.00 0.06 -0.41 0.00 1.68 0.00 0.00 54.58 55.91 3kwo n ASN 75 Cb 0.00 0.24 -0.02 0.00 -1.54 0.00 0.00 39.78 38.46 3kwo n ASN 75 CO 0.00 0.00 0.00 0.00 0.28 0.00 0.00 177.26 177.54 3kwo s ALA 76 N -3.16 3.55 0.00 5.41 0.00 -1.10 -4.84 121.76 121.62 3kwo s ALA 76 Ca 0.06 1.34 0.00 0.00 0.00 0.00 0.00 51.96 53.36 3kwo s ALA 76 Cb 0.14 -3.53 0.00 0.00 0.00 0.00 0.00 23.12 19.73 3kwo s ALA 76 CO 0.73 -0.74 0.46 1.63 0.00 0.00 0.00 175.76 177.84 3kwo n LYS 77 N 1.21 0.45 -1.42 0.00 5.02 -1.26 -5.03 118.16 117.13 3kwo n LYS 77 Ca 0.02 -0.57 -0.30 0.00 -2.02 0.00 0.00 58.31 55.44 3kwo n LYS 77 Cb 0.41 -0.69 0.10 0.00 -0.02 0.00 0.00 35.03 34.83 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 -0.21 4.30 0.23 4.39 1.04 -1.26 -4.88 113.70 117.31 3kwo s SER 78 Ca 0.00 1.46 -0.32 0.00 0.48 0.00 0.00 55.95 57.57 3kwo s SER 78 Cb 0.00 -2.19 -0.13 0.00 0.10 0.00 0.00 66.02 63.80 3kwo s SER 78 CO 0.00 -2.11 1.51 -2.65 0.98 0.00 0.00 173.24 170.96 3kwo n PRO 79 N -3.54 2.25 -2.49 4.02 -0.02 -1.26 -4.94 135.00 129.02 3kwo n PRO 79 Ca 0.07 0.80 -0.41 0.00 -2.02 0.00 0.00 63.50 61.95 3kwo n PRO 79 Cb 0.55 -2.53 -0.04 0.00 -0.02 0.00 0.00 33.50 31.46 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 -0.04 4.63 -0.16 -0.52 3.01 -1.26 -5.04 119.74 120.35 3kwo s LYS 80 Ca 0.70 1.77 0.01 0.00 -1.01 0.00 0.00 55.97 57.44 3kwo s LYS 80 Cb -0.61 -3.22 0.02 0.00 -1.01 0.00 0.00 37.83 33.00 3kwo s LYS 80 CO 0.46 0.17 -0.19 0.08 0.51 0.00 0.00 175.35 176.38 3kwo s VAL 81 N -0.82 1.95 -0.10 3.17 1.01 -1.26 -5.00 120.40 119.35 3kwo s VAL 81 Ca 0.46 -0.88 0.15 0.00 0.00 0.00 0.00 61.98 61.72 3kwo s VAL 81 Cb -0.31 -1.76 -0.16 0.00 0.00 0.00 0.00 36.38 34.14 3kwo s VAL 81 CO 0.39 0.52 0.78 0.00 0.00 0.00 0.00 175.10 176.79 3kwo n ALA 82 N 4.53 1.79 -1.47 5.51 0.00 -1.26 -4.98 120.51 124.63 3kwo n ALA 82 Ca -0.20 -0.61 -0.30 0.00 0.00 0.00 0.00 53.44 52.33 3kwo n ALA 82 Cb 0.50 -0.93 0.09 0.00 0.00 0.00 0.00 19.45 19.11 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 -2.82 2.08 0.00 0.00 1.02 -1.26 -4.99 119.74 113.78 3kwo s LYS 83 Ca -0.03 0.77 0.22 0.00 0.02 0.00 0.00 55.97 56.95 3kwo s LYS 83 Cb 0.08 -1.91 0.37 0.00 -0.52 0.00 0.00 37.83 35.86 3kwo s LYS 83 CO 0.82 -1.65 1.14 -0.40 -0.92 0.00 0.00 175.35 174.34 3kwo n ASP 84 N -3.47 0.82 -3.63 2.83 3.85 -1.26 -5.05 116.55 110.63 3kwo n ASP 84 Ca 0.07 -2.00 -0.11 0.00 -0.71 0.00 0.00 54.79 52.04 3kwo n ASP 84 Cb 0.55 -0.26 -0.07 0.00 -1.35 0.00 0.00 41.12 39.99 3kwo n ASP 84 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.20 176.19 3kwo s PHE 86 N 0.88 -0.07 0.54 0.00 0.08 -0.98 -4.99 117.98 113.44 3kwo s PHE 86 Ca -0.04 0.06 -0.06 0.00 0.12 0.00 0.00 56.93 57.01 3kwo s PHE 86 Cb -0.05 0.03 -0.02 0.00 -0.57 0.00 0.00 43.02 42.41 3kwo s PHE 86 CO -0.07 -0.35 0.86 0.95 -0.10 0.00 0.00 175.22 176.50 3kwo s THR 87 N -1.43 4.39 0.21 0.64 -4.23 -1.26 -0.02 115.64 113.95 3kwo s THR 87 Ca -0.14 0.19 -0.10 0.00 -1.18 0.00 0.00 61.69 60.47 3kwo s THR 87 Cb -0.06 -3.70 0.17 0.00 1.34 0.00 0.00 72.50 70.24 3kwo s THR 87 CO 0.03 -0.73 1.87 -0.65 -0.54 0.00 0.00 174.62 174.60 3kwo h PRO 88 N 0.01 1.05 -0.78 3.99 0.11 -1.94 -1.84 132.00 132.59 3kwo h PRO 88 Ca -0.46 -0.08 -0.00 0.00 0.11 0.00 0.00 66.00 65.57 3kwo h PRO 88 Cb 1.22 -0.23 -0.04 0.00 0.11 0.00 0.00 31.00 32.07 3kwo h PRO 88 CO 0.61 0.72 0.47 -0.07 -0.21 0.00 0.00 178.00 179.53 3kwo h LEU 89 N 1.07 0.93 0.09 2.35 3.38 -1.94 -1.80 115.31 119.40 3kwo h LEU 89 Ca 0.29 -0.05 0.01 0.00 0.09 0.00 0.00 57.88 58.22 3kwo h LEU 89 Cb -0.08 -0.24 -0.03 0.00 0.09 0.00 0.00 40.66 40.41 3kwo h LEU 89 CO -0.06 0.72 -0.18 -0.08 0.09 0.00 0.00 178.44 178.93 3kwo h GLU 90 N 1.08 -0.33 -0.70 1.13 4.81 -1.76 -0.97 114.58 117.84 3kwo h GLU 90 Ca 0.28 0.02 0.09 0.00 -0.13 0.00 0.00 59.36 59.62 3kwo h GLU 90 Cb -0.05 0.07 -0.07 0.00 0.63 0.00 0.00 28.75 29.34 3kwo h GLU 90 CO -0.05 -0.22 0.34 0.28 -0.73 0.00 0.00 179.01 178.63 3kwo h VAL 91 N -0.34 0.85 -0.45 0.32 2.07 -1.05 0.17 116.25 117.82 3kwo h VAL 91 Ca 0.03 -0.20 -0.09 0.00 0.82 0.00 0.00 66.70 67.26 3kwo h VAL 91 Cb 0.37 0.21 -0.02 0.00 -1.52 0.00 0.00 31.29 30.33 3kwo h VAL 91 CO -0.11 0.11 -0.07 0.40 0.02 0.00 0.00 177.57 177.92 3kwo h ILE 92 N 0.59 1.25 -0.55 4.57 2.04 -0.98 0.59 117.51 125.03 3kwo h ILE 92 Ca 0.34 -1.10 -0.10 0.00 1.00 0.00 0.00 64.86 65.00 3kwo h ILE 92 Cb 0.36 0.98 -0.02 0.00 -0.74 0.00 0.00 36.82 37.40 3kwo h ILE 92 CO -0.27 0.38 -0.07 -0.08 0.00 0.00 0.00 178.15 178.12 3kwo h GLU 93 N 0.72 1.00 -0.28 2.37 4.57 -0.44 -1.23 114.58 121.28 3kwo h GLU 93 Ca 0.13 -0.34 -0.13 0.00 -1.18 0.00 0.00 59.36 57.84 3kwo h GLU 93 Cb 0.53 -0.08 -0.00 0.00 -0.16 0.00 0.00 28.75 29.04 3kwo h GLU 93 CO 0.03 1.02 -0.34 -0.07 -1.18 0.00 0.00 179.01 178.47 3kwo h LEU 94 N 0.90 0.79 -0.68 1.64 3.38 -0.68 -2.58 115.31 118.07 3kwo h LEU 94 Ca 0.15 -0.49 0.03 0.00 0.09 0.00 0.00 57.88 57.66 3kwo h LEU 94 Cb 0.62 -0.22 -0.04 0.00 0.09 0.00 0.00 40.66 41.10 3kwo h LEU 94 CO 0.04 1.12 0.43 0.40 0.09 0.00 0.00 178.44 180.52 3kwo h ILE 95 N 0.47 1.09 -0.44 1.22 2.04 -0.86 -0.25 117.51 120.78 3kwo h ILE 95 Ca 0.04 -0.29 0.07 0.00 1.00 0.00 0.00 64.86 65.68 3kwo h ILE 95 Cb 0.92 0.18 -0.06 0.00 -0.74 0.00 0.00 36.82 37.13 3kwo h ILE 95 CO 0.08 0.15 0.10 0.50 0.00 0.00 0.00 178.15 178.99 3kwo h LYS 96 N 0.83 0.24 -0.67 2.37 3.64 -1.16 0.36 116.57 122.18 3kwo h LYS 96 Ca 0.28 -0.01 -0.07 0.00 -1.27 0.00 0.00 60.65 59.57 3kwo h LYS 96 Cb 0.02 -0.05 -0.03 0.00 -0.41 0.00 0.00 32.23 31.76 3kwo h LYS 96 CO -0.11 0.16 0.14 1.96 -2.27 0.00 0.00 179.45 179.33 3kwo h GLN 97 N 0.24 1.08 -0.53 1.90 4.20 -1.09 0.23 115.11 121.15 3kwo h GLN 97 Ca 0.21 -0.27 0.00 0.00 0.06 0.00 0.00 58.65 58.65 3kwo h GLN 97 Cb 0.25 -0.13 -0.03 0.00 0.30 0.00 0.00 27.48 27.87 3kwo h GLN 97 CO -0.26 0.98 0.34 -0.44 -0.67 0.00 0.00 178.83 178.77 3kwo h ASP 98 N 1.01 0.63 0.19 1.46 3.32 -0.51 -2.01 116.42 120.50 3kwo h ASP 98 Ca 0.21 -0.04 -0.11 0.00 0.02 0.00 0.00 57.03 57.11 3kwo h ASP 98 Cb 0.40 -0.16 -0.01 0.00 0.22 0.00 0.00 39.33 39.78 3kwo h ASP 98 CO 0.01 0.48 -0.40 1.88 -1.72 0.00 0.00 179.24 179.49 3kwo h TYR 99 N 0.72 0.33 -0.65 4.55 -1.99 0.07 -0.87 116.97 119.12 3kwo h TYR 99 Ca 0.19 -0.09 -0.05 0.00 2.00 0.00 0.00 58.73 60.78 3kwo h TYR 99 Cb -0.04 -0.07 -0.03 0.00 2.00 0.00 0.00 36.73 38.58 3kwo h TYR 99 CO -0.03 0.64 0.21 0.93 -0.00 0.00 0.00 178.16 179.91 3kwo h GLU 100 N 0.24 1.01 0.28 4.88 5.08 -0.87 0.20 114.58 125.39 3kwo h GLU 100 Ca 0.02 -0.21 -0.01 0.00 -1.00 0.00 0.00 59.36 58.15 3kwo h GLU 100 Cb 0.81 -0.15 0.00 0.00 0.50 0.00 0.00 28.75 29.92 3kwo h GLU 100 CO 0.06 0.88 -0.13 -0.92 -1.00 0.00 0.00 179.01 177.90 3kwo h TYR 101 N 0.94 -0.35 -0.45 4.33 3.20 -0.96 -1.30 116.97 122.37 3kwo h TYR 101 Ca 0.21 -0.01 0.05 0.00 3.14 0.00 0.00 58.73 62.12 3kwo h TYR 101 Cb 0.29 0.12 -0.04 0.00 1.54 0.00 0.00 36.73 38.63 3kwo h TYR 101 CO 0.02 -0.16 0.20 -0.07 -1.64 0.00 0.00 178.16 176.52 3kwo h LEU 102 N -0.47 0.27 -0.59 2.82 3.38 -0.99 -1.20 115.31 118.53 3kwo h LEU 102 Ca -0.04 0.03 0.04 0.00 0.09 0.00 0.00 57.88 58.00 3kwo h LEU 102 Cb 0.35 -0.01 -0.04 0.00 0.09 0.00 0.00 40.66 41.05 3kwo h LEU 102 CO 0.06 0.19 0.34 0.25 0.09 0.00 0.00 178.44 179.38 3kwo h LEU 103 N 0.41 0.54 -1.00 1.67 5.85 -0.46 0.30 115.31 122.62 3kwo h LEU 103 Ca 0.20 0.01 -0.06 0.00 0.84 0.00 0.00 57.88 58.88 3kwo h LEU 103 Cb 0.15 -0.10 -0.02 0.00 0.37 0.00 0.00 40.66 41.06 3kwo h LEU 103 CO -0.17 0.37 0.05 0.00 -0.34 0.00 0.00 178.44 178.35 3kwo h ALA 104 N 1.28 1.18 -0.36 1.25 0.00 -0.82 -1.41 119.26 120.37 3kwo h ALA 104 Ca 0.25 -0.23 -0.12 0.00 0.00 0.00 0.00 54.91 54.80 3kwo h ALA 104 Cb 0.08 -0.20 -0.01 0.00 0.00 0.00 0.00 17.79 17.66 3kwo h ALA 104 CO -0.13 0.54 -0.24 0.93 0.00 0.00 0.00 179.25 180.35 3kwo h GLU 105 N 0.73 0.80 -0.49 0.00 4.39 -0.27 -1.74 114.58 118.01 3kwo h GLU 105 Ca 0.15 -0.38 -0.00 0.00 0.34 0.00 0.00 59.36 59.47 3kwo h GLU 105 Cb 0.38 -0.01 -0.02 0.00 -0.10 0.00 0.00 28.75 29.00 3kwo h GLU 105 CO 0.01 1.01 0.29 0.74 -1.16 0.00 0.00 179.01 179.90 3kwo h PHE 106 N 0.59 0.64 -0.52 4.33 0.04 -0.20 -0.58 116.94 121.24 3kwo h PHE 106 Ca 0.07 0.00 -0.12 0.00 2.80 0.00 0.00 57.97 60.72 3kwo h PHE 106 Cb 0.81 -0.21 -0.02 0.00 2.20 0.00 0.00 35.95 38.73 3kwo h PHE 106 CO 0.06 0.43 -0.15 0.87 -0.60 0.00 0.00 178.31 178.92 3kwo h LYS 107 N 0.67 1.02 -0.86 1.51 1.57 -1.03 -0.41 116.57 119.04 3kwo h LYS 107 Ca 0.18 -0.41 0.01 0.00 -1.87 0.00 0.00 60.65 58.56 3kwo h LYS 107 Cb -0.02 -0.05 -0.04 0.00 0.08 0.00 0.00 32.23 32.20 3kwo h LYS 107 CO -0.03 1.09 0.56 0.87 -0.57 0.00 0.00 179.45 181.37 3kwo h LYS 108 N 0.89 1.14 -0.65 3.15 1.57 -0.90 -1.92 116.57 119.85 3kwo h LYS 108 Ca 0.13 -0.07 -0.02 0.00 -1.87 0.00 0.00 60.65 58.81 3kwo h LYS 108 Cb 0.73 -0.25 -0.03 0.00 0.08 0.00 0.00 32.23 32.76 3kwo h LYS 108 CO 0.06 0.76 0.33 1.25 -0.57 0.00 0.00 179.45 181.28 3kwo h LEU 109 N 1.17 0.84 -0.10 2.94 5.85 -0.80 -1.17 115.31 124.03 3kwo h LEU 109 Ca 0.31 -0.12 0.00 0.00 0.84 0.00 0.00 57.88 58.91 3kwo h LEU 109 Cb -0.12 -0.21 -0.00 0.00 0.37 0.00 0.00 40.66 40.69 3kwo h LEU 109 CO -0.07 0.72 0.06 -1.13 -0.34 0.00 0.00 178.44 177.69 3kwo h ASN 110 N 0.89 0.12 -0.14 1.25 -0.73 -0.83 0.20 115.58 116.34 3kwo h ASN 110 Ca 0.22 -0.02 0.02 0.00 1.87 0.00 0.00 56.30 58.39 3kwo h ASN 110 Cb 0.09 -0.03 -0.02 0.00 0.27 0.00 0.00 38.32 38.63 3kwo h ASN 110 CO -0.03 0.11 -0.01 -0.33 -0.37 0.00 0.00 177.43 176.80 3kwo h GLU 111 N 0.12 0.03 -0.39 6.67 4.39 -1.18 0.25 114.58 124.46 3kwo h GLU 111 Ca 0.04 -0.00 0.07 0.00 0.34 0.00 0.00 59.36 59.80 3kwo h GLU 111 Cb 0.01 -0.01 -0.06 0.00 -0.10 0.00 0.00 28.75 28.59 3kwo h GLU 111 CO -0.01 0.02 0.04 0.00 -1.16 0.00 0.00 179.01 177.91 3kwo h ALA 112 N 1.12 0.40 -0.23 3.43 0.00 -1.08 -1.49 119.26 121.40 3kwo h ALA 112 Ca 0.06 0.09 -0.00 0.00 0.00 0.00 0.00 54.91 55.07 3kwo h ALA 112 Cb 0.08 0.14 -0.01 0.00 0.00 0.00 0.00 17.79 18.00 3kwo h ALA 112 CO -0.12 -0.36 0.13 0.00 0.00 0.00 0.00 179.25 178.91 3kwo h ALA 113 N 1.32 0.29 -0.83 0.00 0.00 0.02 -2.46 119.26 117.60 3kwo h ALA 113 Ca 0.19 -0.05 0.10 0.00 0.00 0.00 0.00 54.91 55.15 3kwo h ALA 113 Cb 0.25 -0.09 -0.07 0.00 0.00 0.00 0.00 17.79 17.88 3kwo h ALA 113 CO -0.28 -0.19 0.48 0.93 0.00 0.00 0.00 179.25 180.19 3kwo h GLU 114 N 0.27 0.78 -0.44 0.00 5.08 -0.29 -0.43 114.58 119.56 3kwo h GLU 114 Ca 0.08 -0.05 -0.04 0.00 -1.00 0.00 0.00 59.36 58.35 3kwo h GLU 114 Cb 0.04 -0.18 -0.02 0.00 0.50 0.00 0.00 28.75 29.09 3kwo h GLU 114 CO -0.01 0.52 0.09 0.87 -1.00 0.00 0.00 179.01 179.47 3kwo h LYS 115 N 0.80 0.66 -0.30 2.33 1.57 -0.93 -1.96 116.57 118.74 3kwo h LYS 115 Ca 0.40 -0.13 0.00 0.00 -1.87 0.00 0.00 60.65 59.05 3kwo h LYS 115 Cb 0.37 -0.10 0.00 0.00 0.08 0.00 0.00 32.23 32.57 3kwo h LYS 115 CO -0.25 0.62 0.00 0.39 -0.57 0.00 0.00 179.45 179.64 3kwo n GLU 116 N -4.30 1.78 -3.65 3.15 1.02 -0.78 -4.92 120.64 112.96 3kwo n GLU 116 Ca 0.03 -1.21 -0.27 0.00 -0.02 0.00 0.00 57.16 55.68 3kwo n GLU 116 Cb 0.22 -1.30 0.00 0.00 -0.02 0.00 0.00 31.44 30.34 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 0.47 -4.10 -4.39 1.62 7.64 -0.71 -4.89 113.62 109.25 3kwo n SER 117 Ca 0.13 -0.60 -0.45 0.00 1.01 0.00 0.00 58.87 58.96 3kwo n SER 117 Cb 0.30 -3.35 -0.02 0.00 -1.01 0.00 0.00 64.21 60.14 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 -2.97 6.75 0.41 6.43 -1.08 -0.25 -4.89 116.67 121.07 3kwo s ASP 118 Ca 0.53 -2.47 0.13 0.00 -0.52 0.00 0.00 52.55 50.22 3kwo s ASP 118 Cb -0.28 -2.30 0.87 0.00 -1.46 0.00 0.00 42.92 39.75 3kwo s ASP 118 CO 0.65 -0.78 1.92 0.71 0.52 0.00 0.00 175.17 178.19 3kwo h THR 119 N 5.18 1.19 0.25 1.71 1.35 -1.90 -1.92 112.91 118.77 3kwo h THR 119 Ca 0.15 -0.87 -0.01 0.00 -0.55 0.00 0.00 66.41 65.12 3kwo h THR 119 Cb 1.02 1.44 0.00 0.00 -1.73 0.00 0.00 68.15 68.88 3kwo h THR 119 CO 0.95 0.25 -0.12 0.74 -0.25 0.00 0.00 175.52 177.09 3kwo h THR 120 N 0.04 0.75 -0.94 6.82 2.02 -1.97 0.01 112.91 119.64 3kwo h THR 120 Ca 0.01 -0.77 0.03 0.00 0.77 0.00 0.00 66.41 66.45 3kwo h THR 120 Cb 0.45 1.15 -0.05 0.00 -1.74 0.00 0.00 68.15 67.95 3kwo h THR 120 CO 0.03 0.15 0.61 0.74 0.37 0.00 0.00 175.52 177.42 3kwo h THR 121 N -0.78 1.17 -0.40 3.16 2.02 -1.96 -1.51 112.91 114.60 3kwo h THR 121 Ca -0.03 -0.41 0.03 0.00 0.77 0.00 0.00 66.41 66.77 3kwo h THR 121 Cb 0.51 -0.13 -0.04 0.00 -1.74 0.00 0.00 68.15 66.75 3kwo h THR 121 CO 0.06 0.22 0.19 0.00 0.37 0.00 0.00 175.52 176.36 3kwo h ALA 122 N 1.38 0.49 -0.72 6.16 0.00 -1.27 0.87 119.26 126.17 3kwo h ALA 122 Ca 0.37 0.02 -0.06 0.00 0.00 0.00 0.00 54.91 55.24 3kwo h ALA 122 Cb -0.01 -0.05 -0.03 0.00 0.00 0.00 0.00 17.79 17.70 3kwo h ALA 122 CO -0.12 -0.17 0.20 0.00 0.00 0.00 0.00 179.25 179.16 3kwo h ALA 123 N 1.22 0.98 -0.31 0.00 0.00 -0.60 -1.30 119.26 119.24 3kwo h ALA 123 Ca 0.17 -0.24 -0.00 0.00 0.00 0.00 0.00 54.91 54.84 3kwo h ALA 123 Cb 0.09 -0.28 -0.02 0.00 0.00 0.00 0.00 17.79 17.59 3kwo h ALA 123 CO -0.13 0.67 0.18 0.35 0.00 0.00 0.00 179.25 180.32 3kwo h PHE 124 N 1.09 0.42 -0.76 0.00 3.57 -0.80 -1.55 116.94 118.91 3kwo h PHE 124 Ca 0.23 -0.00 0.06 0.00 3.53 0.00 0.00 57.97 61.78 3kwo h PHE 124 Cb 0.34 -0.14 -0.06 0.00 2.79 0.00 0.00 35.95 38.89 3kwo h PHE 124 CO 0.03 0.32 0.45 0.00 -2.23 0.00 0.00 178.31 176.88 3kwo h ALA 125 N 1.06 1.03 0.01 2.41 0.00 -0.50 -2.73 119.26 120.54 3kwo h ALA 125 Ca 0.11 0.00 -0.19 0.00 0.00 0.00 0.00 54.91 54.83 3kwo h ALA 125 Cb 0.03 -0.19 -0.02 0.00 0.00 0.00 0.00 17.79 17.61 3kwo h ALA 125 CO -0.02 0.17 -0.88 1.96 0.00 0.00 0.00 179.25 180.48 3kwo h GLN 126 N 0.84 0.07 -0.52 0.00 4.20 -1.02 0.13 115.11 118.81 3kwo h GLN 126 Ca 0.33 -0.09 -0.07 0.00 0.06 0.00 0.00 58.65 58.89 3kwo h GLN 126 Cb 0.16 0.03 -0.02 0.00 0.30 0.00 0.00 27.48 27.94 3kwo h GLN 126 CO -0.17 0.90 0.05 1.49 -0.67 0.00 0.00 178.83 180.44 3kwo h GLU 127 N 0.04 0.88 -0.03 1.46 4.81 -1.22 -0.79 114.58 119.72 3kwo h GLU 127 Ca -0.03 -0.25 -0.17 0.00 -0.13 0.00 0.00 59.36 58.78 3kwo h GLU 127 Cb 1.54 -0.09 -0.01 0.00 0.63 0.00 0.00 28.75 30.81 3kwo h GLU 127 CO 0.12 0.88 -0.73 -0.91 -0.73 0.00 0.00 179.01 177.64 3kwo h ASN 128 N 0.75 0.21 -0.67 1.04 2.35 -1.17 -2.33 115.58 115.76 3kwo h ASN 128 Ca 0.15 -0.15 0.00 0.00 -0.55 0.00 0.00 56.30 55.76 3kwo h ASN 128 Cb 0.45 -0.06 -0.03 0.00 0.05 0.00 0.00 38.32 38.72 3kwo h ASN 128 CO 0.02 0.87 0.44 0.40 -1.65 0.00 0.00 177.43 177.50 3kwo h ILE 129 N 0.12 1.18 -0.54 2.81 2.04 -0.42 -0.07 117.51 122.63 3kwo h ILE 129 Ca -0.02 -0.34 -0.03 0.00 1.00 0.00 0.00 64.86 65.46 3kwo h ILE 129 Cb 1.29 0.20 -0.02 0.00 -0.74 0.00 0.00 36.82 37.55 3kwo h ILE 129 CO 0.11 0.18 0.21 0.00 0.00 0.00 0.00 178.15 178.64 3kwo h ALA 130 N 1.24 0.70 -0.22 1.87 0.00 -1.07 -0.98 119.26 120.79 3kwo h ALA 130 Ca 0.25 -0.16 -0.00 0.00 0.00 0.00 0.00 54.91 54.99 3kwo h ALA 130 Cb -0.09 -0.21 -0.01 0.00 0.00 0.00 0.00 17.79 17.48 3kwo h ALA 130 CO -0.05 0.31 0.12 -0.22 0.00 0.00 0.00 179.25 179.41 3kwo h LYS 131 N 0.73 0.30 0.00 0.00 3.64 -0.88 -2.36 116.57 118.00 3kwo h LYS 131 Ca 0.18 -0.03 -0.16 0.00 -1.27 0.00 0.00 60.65 59.36 3kwo h LYS 131 Cb 0.21 -0.06 -0.02 0.00 -0.41 0.00 0.00 32.23 31.94 3kwo h LYS 131 CO -0.01 0.28 -0.78 1.88 -2.27 0.00 0.00 179.45 178.55 3kwo h TYR 132 N 0.25 0.00 -0.57 1.91 0.05 -0.90 -1.98 116.97 115.72 3kwo h TYR 132 Ca 0.08 0.00 -0.07 0.00 0.05 0.00 0.00 58.73 58.79 3kwo h TYR 132 Cb 0.06 0.00 -0.02 0.00 1.01 0.00 0.00 36.73 37.78 3kwo h TYR 132 CO -0.04 0.78 0.08 0.93 -1.05 0.00 0.00 178.16 178.86 3kwo h GLU 133 N 0.00 0.94 0.07 4.88 5.08 -1.12 0.20 114.58 124.63 3kwo h GLU 133 Ca -0.01 -0.26 -0.00 0.00 -1.00 0.00 0.00 59.36 58.09 3kwo h GLU 133 Cb 1.40 -0.11 0.00 0.00 0.50 0.00 0.00 28.75 30.55 3kwo h GLU 133 CO 0.10 0.91 -0.03 -0.22 -1.00 0.00 0.00 179.01 178.76 3kwo h LYS 134 N 0.84 -0.09 -0.74 2.33 3.64 -1.36 -2.28 116.57 118.90 3kwo h LYS 134 Ca 0.17 0.01 0.03 0.00 -1.27 0.00 0.00 60.65 59.58 3kwo h LYS 134 Cb 0.43 0.02 -0.04 0.00 -0.41 0.00 0.00 32.23 32.22 3kwo h LYS 134 CO 0.01 0.15 0.47 0.77 -2.27 0.00 0.00 179.45 178.58 3kwo h SER 135 N -0.32 0.78 0.26 4.20 0.02 -1.26 -2.13 113.55 115.11 3kwo h SER 135 Ca -0.01 -0.00 -0.07 0.00 -0.84 0.00 0.00 61.79 60.86 3kwo h SER 135 Cb 0.28 -0.17 -0.01 0.00 0.14 0.00 0.00 62.40 62.63 3kwo h SER 135 CO 0.02 0.54 -0.31 -0.07 -1.14 0.00 0.00 176.83 175.87 3kwo h LEU 136 N 0.93 0.08 -0.77 5.07 3.38 -0.58 0.15 115.31 123.58 3kwo h LEU 136 Ca 0.29 -0.03 0.00 0.00 0.09 0.00 0.00 57.88 58.24 3kwo h LEU 136 Cb -0.00 -0.02 0.00 0.00 0.09 0.00 0.00 40.66 40.73 3kwo h LEU 136 CO -0.10 0.40 0.00 1.87 0.09 0.00 0.00 178.44 180.69 3kwo n TRP 137 N -4.14 0.00 0.00 1.13 -0.00 -0.80 -1.11 117.44 112.52 3kwo n TRP 137 Ca -0.02 0.00 0.00 0.00 -0.00 0.00 0.00 57.50 57.48 3kwo n TRP 137 Cb 0.38 -0.01 0.00 0.00 -0.00 0.00 0.00 31.31 31.67 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 0.21 0.00 -0.25 5.87 5.41 0.53 -1.47 119.36 129.67 3kwo n ILE 139 Ca 0.00 0.00 -0.07 0.00 1.00 0.00 0.00 62.75 63.68 3kwo n ILE 139 Cb 0.03 0.00 0.04 0.00 -0.71 0.00 0.00 39.64 39.00 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 1.08 1.84 7.39 0.00 -1.35 -2.03 103.07 110.01 3kwo h GLY 140 Ca 0.00 -0.58 -0.10 0.00 0.00 0.00 0.00 47.33 46.65 3kwo h GLY 140 CO 0.00 0.55 -0.42 0.00 0.00 0.00 0.00 176.54 176.67 3kwo h ALA 141 N 1.13 1.15 -0.18 3.60 0.00 -1.51 -2.49 119.26 120.96 3kwo h ALA 141 Ca 0.23 -0.41 -0.10 0.00 0.00 0.00 0.00 54.91 54.63 3kwo h ALA 141 Cb 0.19 -0.09 -0.01 0.00 0.00 0.00 0.00 17.79 17.88 3kwo h ALA 141 CO -0.02 0.58 -0.34 1.15 0.00 0.00 0.00 179.25 180.62 3kwo h THR 142 N 0.15 1.29 0.00 0.00 2.02 -1.67 -3.01 112.91 111.69 3kwo h THR 142 Ca 0.01 -1.40 0.00 0.00 0.77 0.00 0.00 66.41 65.79 3kwo h THR 142 Cb 0.80 1.52 0.00 0.00 -1.74 0.00 0.00 68.15 68.73 3kwo h THR 142 CO 0.06 0.43 -0.33 -0.07 0.37 0.00 0.00 175.52 175.98 3kwo h LEU 143 N 0.32 0.00-10.35 2.58 3.38 -1.13 -3.48 115.31 106.64 3kwo h LEU 143 Ca 0.04 -0.11 -0.51 0.00 0.09 0.00 0.00 57.88 57.39 3kwo h LEU 143 Cb 0.75 0.00 0.08 0.00 0.09 0.00 0.00 40.66 41.59 3kwo h LEU 143 CO 0.06 0.05 0.38 -1.10 0.09 0.00 0.00 178.44 177.93 3kwo s GLN 144 N -3.14 3.09 0.09 1.13 -0.21 -0.96 -5.09 119.66 114.56 3kwo s GLN 144 Ca 0.08 0.86 0.03 0.00 0.02 0.00 0.00 55.36 56.35 3kwo s GLN 144 Cb 0.12 -2.01 -0.04 0.00 1.00 0.00 0.00 33.01 32.08 3kwo s GLN 144 CO 0.67 -0.96 0.09 0.20 -2.12 0.00 0.00 175.29 173.16 3kwo s GLY 145 N -3.94 1.99 0.44 3.09 0.00 -1.26 -5.04 107.32 102.61 3kwo s GLY 145 Ca 0.57 -1.03 -0.19 0.00 0.00 0.00 0.00 44.72 44.07 3kwo s GLY 145 CO 0.55 -1.01 0.93 0.00 0.00 0.00 0.00 173.10 173.57 3kwo s ALA 146 N -1.42 3.08 -1.31 3.20 0.00 -1.26 -5.20 121.76 118.85 3kwo s ALA 146 Ca 0.29 0.28 0.10 0.00 0.00 0.00 0.00 51.96 52.64 3kwo s ALA 146 Cb -0.12 -3.09 0.08 0.00 0.00 0.00 0.00 23.12 19.99 3kwo s ALA 146 CO 0.22 0.03 0.83 0.00 0.00 0.00 0.00 175.76 176.85