#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kwo n SER 2 N 0.00 0.00 -0.06 0.00 3.41 -1.26 -3.47 113.62 112.25 3kwo n SER 2 Ca 0.00 0.00 -0.12 0.00 -0.26 0.00 0.00 58.87 58.49 3kwo n SER 2 Cb 0.00 0.00 -0.06 0.00 -0.26 0.00 0.00 64.21 63.89 3kwo n SER 2 CO 0.00 0.00 0.00 0.58 -0.16 0.00 0.00 175.04 175.46 3kwo h VAL 3 N 0.00 1.27 -0.02 -3.33 2.07 -1.95 -1.73 116.25 112.56 3kwo h VAL 3 Ca 0.00 -0.94 -0.13 0.00 0.82 0.00 0.00 66.70 66.45 3kwo h VAL 3 Cb 0.00 1.56 -0.02 0.00 -1.52 0.00 0.00 31.29 31.31 3kwo h VAL 3 CO 0.00 0.28 -0.59 0.71 0.02 0.00 0.00 177.57 177.99 3kwo h THR 4 N 0.04 1.41 -0.28 2.57 1.35 -1.99 -0.95 112.91 115.06 3kwo h THR 4 Ca 0.04 -1.99 -0.00 0.00 -0.55 0.00 0.00 66.41 63.91 3kwo h THR 4 Cb 0.43 2.05 -0.01 0.00 -1.73 0.00 0.00 68.15 68.90 3kwo h THR 4 CO 0.01 0.57 0.16 0.50 -0.25 0.00 0.00 175.52 176.52 3kwo h LYS 5 N 0.05 0.39 -0.39 4.72 3.64 -1.85 -1.40 116.57 121.73 3kwo h LYS 5 Ca -0.01 -0.04 -0.10 0.00 -1.27 0.00 0.00 60.65 59.23 3kwo h LYS 5 Cb 1.05 -0.08 -0.02 0.00 -0.41 0.00 0.00 32.23 32.78 3kwo h LYS 5 CO 0.08 0.33 -0.17 0.37 -2.27 0.00 0.00 179.45 177.79 3kwo h GLN 6 N 0.34 0.74 -0.85 1.90 5.75 -1.00 -0.93 115.11 121.07 3kwo h GLN 6 Ca 0.10 -0.27 -0.01 0.00 -0.15 0.00 0.00 58.65 58.32 3kwo h GLN 6 Cb 0.05 -0.05 -0.04 0.00 1.07 0.00 0.00 27.48 28.51 3kwo h GLN 6 CO -0.02 0.87 0.49 -0.07 -2.65 0.00 0.00 178.83 177.45 3kwo h LEU 7 N 0.66 1.04 -0.40 -2.39 3.38 -1.08 -2.79 115.31 113.73 3kwo h LEU 7 Ca 0.10 -0.08 -0.09 0.00 0.09 0.00 0.00 57.88 57.90 3kwo h LEU 7 Cb 0.66 -0.26 -0.01 0.00 0.09 0.00 0.00 40.66 41.13 3kwo h LEU 7 CO 0.05 0.82 -0.09 -0.07 0.09 0.00 0.00 178.44 179.23 3kwo h LEU 8 N 1.17 0.77 -1.26 1.67 3.38 -1.06 0.65 115.31 120.63 3kwo h LEU 8 Ca 0.30 -0.36 0.00 0.00 0.09 0.00 0.00 57.88 57.91 3kwo h LEU 8 Cb -0.01 -0.21 0.00 0.00 0.09 0.00 0.00 40.66 40.53 3kwo h LEU 8 CO -0.05 0.95 0.00 1.67 0.09 0.00 0.00 178.44 181.10 3kwo n GLN 9 N -4.35 0.00 0.00 1.13 -0.06 -0.37 -2.00 117.38 111.74 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 0.35 -0.90 0.00 0.00 -4.06 0.00 0.00 30.24 25.64 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 0.43 0.00 -0.07 3.69 7.27 0.22 -1.26 117.38 127.66 3kwo n GLN 11 Ca 0.00 0.00 -0.06 0.00 0.07 0.00 0.00 57.00 57.01 3kwo n GLN 11 Cb 0.00 0.00 0.13 0.00 2.41 0.00 0.00 30.24 32.78 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 0.98 -0.16 1.69 0.00 -1.67 -1.89 119.26 118.20 3kwo h ALA 12 Ca 0.00 -0.33 -0.20 0.00 0.00 0.00 0.00 54.91 54.38 3kwo h ALA 12 Cb 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 17.79 17.63 3kwo h ALA 12 CO 0.00 0.60 -0.68 -0.44 0.00 0.00 0.00 179.25 178.73 3kwo h ASP 13 N 0.65 0.77 -0.45 0.00 3.32 -1.45 -1.57 116.42 117.68 3kwo h ASP 13 Ca 0.10 -0.47 0.01 0.00 0.02 0.00 0.00 57.03 56.70 3kwo h ASP 13 Cb 0.64 -0.23 -0.03 0.00 0.22 0.00 0.00 39.33 39.94 3kwo h ASP 13 CO 0.04 1.24 0.28 0.00 -1.72 0.00 0.00 179.24 179.08 3kwo h ALA 14 N 0.76 0.58 -0.37 3.45 0.00 -1.79 0.14 119.26 122.02 3kwo h ALA 14 Ca -0.02 -0.02 0.04 0.00 0.00 0.00 0.00 54.91 54.90 3kwo h ALA 14 Cb 1.28 -0.15 -0.04 0.00 0.00 0.00 0.00 17.79 18.88 3kwo h ALA 14 CO 0.13 -0.02 0.15 1.25 0.00 0.00 0.00 179.25 180.77 3kwo h HIS 15 N 0.57 0.28 -0.51 0.00 -0.00 -1.21 -0.70 115.15 113.58 3kwo h HIS 15 Ca 0.18 0.02 0.03 0.00 -0.00 0.00 0.00 60.37 60.59 3kwo h HIS 15 Cb -0.02 -0.07 -0.04 0.00 -0.00 0.00 0.00 27.41 27.28 3kwo h HIS 15 CO -0.06 0.13 0.29 1.25 -0.00 0.00 0.00 177.93 179.55 3kwo h HIS 16 N 0.32 0.55 -0.05 5.26 6.17 -0.73 -1.54 115.15 125.14 3kwo h HIS 16 Ca 0.16 0.02 -0.12 0.00 0.71 0.00 0.00 60.37 61.14 3kwo h HIS 16 Cb 0.11 -0.17 -0.01 0.00 2.52 0.00 0.00 27.41 29.85 3kwo h HIS 16 CO -0.12 0.30 -0.50 -0.07 0.71 0.00 0.00 177.93 178.25 3kwo h LEU 17 N 0.58 0.14 -0.27 0.26 3.38 -0.55 0.19 115.31 119.04 3kwo h LEU 17 Ca 0.21 -0.07 -0.01 0.00 0.09 0.00 0.00 57.88 58.10 3kwo h LEU 17 Cb 0.04 -0.04 -0.01 0.00 0.09 0.00 0.00 40.66 40.74 3kwo h LEU 17 CO -0.11 0.62 0.15 -0.25 0.09 0.00 0.00 178.44 178.94 3kwo h TRP 18 N 0.11 0.38 -0.02 1.13 7.01 -0.66 0.31 115.95 124.21 3kwo h TRP 18 Ca 0.00 -0.01 -0.00 0.00 2.11 0.00 0.00 58.89 60.99 3kwo h TRP 18 Cb 0.92 -0.12 -0.00 0.00 -2.10 0.00 0.00 29.16 27.86 3kwo h TRP 18 CO 0.01 0.33 0.01 0.28 -2.79 0.00 0.00 178.44 176.27 3kwo h VAL 19 N 0.32 1.13 -0.79 2.65 2.07 -0.96 -2.79 116.25 117.88 3kwo h VAL 19 Ca 0.10 -0.38 0.05 0.00 0.82 0.00 0.00 66.70 67.28 3kwo h VAL 19 Cb 0.08 1.36 -0.05 0.00 -1.52 0.00 0.00 31.29 31.16 3kwo h VAL 19 CO -0.01 0.10 0.49 0.50 0.02 0.00 0.00 177.57 178.67 3kwo h LYS 20 N -0.13 0.90 -0.11 1.57 3.64 -0.77 -2.18 116.57 119.48 3kwo h LYS 20 Ca 0.01 -0.05 -0.07 0.00 -1.27 0.00 0.00 60.65 59.26 3kwo h LYS 20 Cb 0.16 -0.20 -0.01 0.00 -0.41 0.00 0.00 32.23 31.77 3kwo h LYS 20 CO -0.00 0.59 -0.25 0.74 -2.27 0.00 0.00 179.45 178.26 3kwo h PHE 21 N 0.92 0.20 -0.78 1.91 0.04 -0.38 -0.86 116.94 118.00 3kwo h PHE 21 Ca 0.33 -0.03 0.03 0.00 2.80 0.00 0.00 57.97 61.09 3kwo h PHE 21 Cb 0.09 -0.05 -0.05 0.00 2.20 0.00 0.00 35.95 38.15 3kwo h PHE 21 CO -0.04 0.43 0.50 0.45 -0.60 0.00 0.00 178.31 179.05 3kwo h HIS 22 N 0.17 0.94 -0.42 -0.55 3.86 -1.12 -1.62 115.15 116.41 3kwo h HIS 22 Ca 0.03 0.02 0.07 0.00 -1.16 0.00 0.00 60.37 59.34 3kwo h HIS 22 Cb 0.54 -0.31 -0.06 0.00 1.06 0.00 0.00 27.41 28.64 3kwo h HIS 22 CO 0.01 0.55 0.03 -0.97 0.86 0.00 0.00 177.93 178.41 3kwo h ASN 23 N 0.98 -0.10 -0.70 2.45 -1.24 -0.86 0.30 115.58 116.41 3kwo h ASN 23 Ca 0.31 0.09 -0.01 0.00 0.71 0.00 0.00 56.30 57.40 3kwo h ASN 23 Cb -0.01 0.14 -0.03 0.00 0.73 0.00 0.00 38.32 39.15 3kwo h ASN 23 CO -0.10 -0.02 0.40 1.88 -1.29 0.00 0.00 177.43 178.30 3kwo h TYR 24 N 0.15 0.94 -0.85 0.67 0.05 -1.19 -1.81 116.97 114.94 3kwo h TYR 24 Ca 0.21 -0.01 -0.02 0.00 0.05 0.00 0.00 58.73 58.95 3kwo h TYR 24 Cb 0.28 -0.30 -0.04 0.00 1.01 0.00 0.00 36.73 37.68 3kwo h TYR 24 CO -0.25 0.65 0.45 1.25 -1.05 0.00 0.00 178.16 179.22 3kwo h HIS 25 N 0.95 1.18 0.11 4.88 2.76 -0.52 -2.68 115.15 121.82 3kwo h HIS 25 Ca 0.25 -0.03 -0.31 0.00 -2.20 0.00 0.00 60.37 58.07 3kwo h HIS 25 Cb 0.01 -0.37 -0.01 0.00 1.55 0.00 0.00 27.41 28.58 3kwo h HIS 25 CO -0.01 0.82 -1.62 -1.49 -1.30 0.00 0.00 177.93 174.34 3kwo h TRP 26 N 1.19 0.41 -0.24 5.26 6.55 -0.82 -3.41 115.95 124.89 3kwo h TRP 26 Ca 0.30 -0.30 0.00 0.00 0.95 0.00 0.00 58.89 59.84 3kwo h TRP 26 Cb 0.05 -0.02 0.00 0.00 -0.86 0.00 0.00 29.16 28.33 3kwo h TRP 26 CO 0.01 1.40 0.00 0.09 -1.05 0.00 0.00 178.44 178.89 3kwo n ASN 27 N -3.41 2.60 -4.78 -3.49 5.03 -0.69 -4.97 115.26 105.55 3kwo n ASN 27 Ca -0.19 -1.92 -0.36 0.00 0.87 0.00 0.00 54.58 52.99 3kwo n ASN 27 Cb 1.04 -0.16 -0.03 0.00 -1.02 0.00 0.00 39.78 39.62 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 -0.97 3.54 -0.00 2.41 0.11 -1.02 -1.98 120.40 122.50 3kwo s VAL 28 Ca 0.17 1.10 0.02 0.00 -2.93 0.00 0.00 61.98 60.35 3kwo s VAL 28 Cb 0.09 -3.53 -0.01 0.00 -1.53 0.00 0.00 36.38 31.41 3kwo s VAL 28 CO 0.12 -0.07 -0.08 -0.54 -3.33 0.00 0.00 175.10 171.20 3kwo s LYS 29 N -2.79 0.63 0.00 1.54 -0.14 0.24 -4.87 119.74 114.35 3kwo s LYS 29 Ca 0.63 -0.33 0.00 0.00 -1.36 0.00 0.00 55.97 54.91 3kwo s LYS 29 Cb -0.22 -0.59 0.00 0.00 -1.68 0.00 0.00 37.83 35.33 3kwo s LYS 29 CO 0.27 0.16 0.00 0.41 -0.76 0.00 0.00 175.35 175.43 3kwo n GLY 30 N 2.75 0.88 0.30 -3.33 0.00 -1.26 -3.90 105.19 100.63 3kwo n GLY 30 Ca -0.14 -2.14 0.02 0.00 0.00 0.00 0.00 46.02 43.76 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 0.55 -2.46 0.99 5.85 -2.01 -0.42 115.31 117.82 3kwo h LEU 31 Ca 0.00 -0.04 -0.03 0.00 0.84 0.00 0.00 57.88 58.65 3kwo h LEU 31 Cb 0.00 -0.14 -0.02 0.00 0.37 0.00 0.00 40.66 40.87 3kwo h LEU 31 CO 0.00 0.47 0.04 0.00 -0.34 0.00 0.00 178.44 178.60 3kwo n GLN 32 N -4.40 2.97 -0.24 1.25 3.00 -1.26 -4.49 117.38 114.21 3kwo n GLN 32 Ca 0.03 -1.70 -0.03 0.00 -0.01 0.00 0.00 57.00 55.29 3kwo n GLN 32 Cb 0.11 -1.89 0.03 0.00 0.00 0.00 0.00 30.24 28.49 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 2.00 -0.85 -0.33 1.08 3.57 -1.39 -1.90 116.94 119.12 3kwo h PHE 33 Ca 0.04 0.08 -0.06 0.00 3.53 0.00 0.00 57.97 61.55 3kwo h PHE 33 Cb 1.38 0.47 -0.01 0.00 2.79 0.00 0.00 35.95 40.58 3kwo h PHE 33 CO 0.62 -0.37 -0.05 0.35 -2.23 0.00 0.00 178.31 176.63 3kwo h PHE 34 N -0.11 0.67 -0.10 0.41 3.57 -1.85 0.21 116.94 119.74 3kwo h PHE 34 Ca 0.27 -0.13 -0.09 0.00 3.53 0.00 0.00 57.97 61.55 3kwo h PHE 34 Cb 0.56 -0.17 -0.01 0.00 2.79 0.00 0.00 35.95 39.12 3kwo h PHE 34 CO -0.66 0.76 -0.33 0.66 -2.23 0.00 0.00 178.31 176.50 3kwo h SER 35 N 0.39 0.20 -0.37 0.41 4.64 -1.83 -0.47 113.55 116.52 3kwo h SER 35 Ca 0.09 -0.07 -0.14 0.00 -0.47 0.00 0.00 61.79 61.19 3kwo h SER 35 Cb 0.52 -0.05 -0.01 0.00 -0.31 0.00 0.00 62.40 62.55 3kwo h SER 35 CO 0.03 0.53 -0.33 0.40 -0.87 0.00 0.00 176.83 176.58 3kwo h ILE 36 N 0.17 1.28 -0.21 0.95 1.08 -1.09 0.62 117.51 120.32 3kwo h ILE 36 Ca 0.02 -1.50 0.03 0.00 -0.39 0.00 0.00 64.86 63.02 3kwo h ILE 36 Cb 0.68 1.41 -0.03 0.00 -3.07 0.00 0.00 36.82 35.80 3kwo h ILE 36 CO 0.05 0.50 0.02 -0.74 -0.69 0.00 0.00 178.15 177.29 3kwo h HIS 37 N 0.68 0.03 -0.48 1.37 2.76 -0.57 0.68 115.15 119.62 3kwo h HIS 37 Ca 0.06 0.01 -0.06 0.00 -2.20 0.00 0.00 60.37 58.19 3kwo h HIS 37 Cb 0.92 0.02 -0.02 0.00 1.55 0.00 0.00 27.41 29.88 3kwo h HIS 37 CO 0.06 -0.01 0.07 0.93 -1.30 0.00 0.00 177.93 177.69 3kwo h GLU 38 N 0.09 0.80 -0.47 5.26 4.39 -0.99 -2.13 114.58 121.53 3kwo h GLU 38 Ca 0.10 -0.22 0.01 0.00 0.34 0.00 0.00 59.36 59.59 3kwo h GLU 38 Cb 0.11 -0.09 -0.03 0.00 -0.10 0.00 0.00 28.75 28.64 3kwo h GLU 38 CO -0.14 0.81 0.30 -0.92 -1.16 0.00 0.00 179.01 177.89 3kwo h TYR 39 N 0.67 0.56 0.00 4.33 3.20 -0.53 -2.31 116.97 122.89 3kwo h TYR 39 Ca 0.15 0.01 -0.02 0.00 3.14 0.00 0.00 58.73 62.01 3kwo h TYR 39 Cb 0.40 -0.19 -0.00 0.00 1.54 0.00 0.00 36.73 38.48 3kwo h TYR 39 CO 0.03 0.34 -0.09 1.79 -1.64 0.00 0.00 178.16 178.59 3kwo h THR 40 N 0.60 0.18 -0.12 1.81 1.35 -0.85 -1.54 112.91 114.34 3kwo h THR 40 Ca 0.18 -1.04 -0.03 0.00 -0.55 0.00 0.00 66.41 64.97 3kwo h THR 40 Cb -0.03 1.89 -0.00 0.00 -1.73 0.00 0.00 68.15 68.28 3kwo h THR 40 CO -0.06 0.09 -0.04 -0.08 -0.25 0.00 0.00 175.52 175.18 3kwo h GLU 41 N 0.00 0.24 -0.83 4.72 4.81 -1.00 0.92 114.58 123.44 3kwo h GLU 41 Ca -0.00 -0.10 0.03 0.00 -0.13 0.00 0.00 59.36 59.16 3kwo h GLU 41 Cb 0.89 -0.01 -0.05 0.00 0.63 0.00 0.00 28.75 30.21 3kwo h GLU 41 CO 0.01 0.55 0.54 -0.22 -0.73 0.00 0.00 179.01 179.16 3kwo h LYS 42 N -0.08 1.03 -0.45 1.92 3.64 -1.32 -2.33 116.57 118.98 3kwo h LYS 42 Ca 0.03 -0.06 -0.04 0.00 -1.27 0.00 0.00 60.65 59.31 3kwo h LYS 42 Cb 0.47 -0.23 -0.02 0.00 -0.41 0.00 0.00 32.23 32.04 3kwo h LYS 42 CO 0.01 0.68 0.13 0.00 -2.27 0.00 0.00 179.45 178.00 3kwo h ALA 43 N 1.34 0.59 0.00 5.00 0.00 -1.04 -1.64 119.26 123.51 3kwo h ALA 43 Ca 0.33 -0.19 -0.07 0.00 0.00 0.00 0.00 54.91 54.98 3kwo h ALA 43 Cb -0.02 -0.17 -0.01 0.00 0.00 0.00 0.00 17.79 17.58 3kwo h ALA 43 CO -0.10 0.25 -0.35 0.10 0.00 0.00 0.00 179.25 179.15 3kwo h TYR 44 N 0.59 0.00 -0.62 0.00 -0.00 -0.70 -2.62 116.97 113.62 3kwo h TYR 44 Ca 0.14 0.00 -0.05 0.00 0.00 0.00 0.00 58.73 58.82 3kwo h TYR 44 Cb 0.29 0.00 -0.03 0.00 0.00 0.00 0.00 36.73 36.99 3kwo h TYR 44 CO 0.02 0.35 0.20 0.93 -0.00 0.00 0.00 178.16 179.65 3kwo h GLU 45 N 0.00 0.96 -1.88 0.10 5.08 -1.03 -0.14 114.58 117.66 3kwo h GLU 45 Ca -0.00 -0.21 0.00 0.00 -1.00 0.00 0.00 59.36 58.15 3kwo h GLU 45 Cb 0.64 -0.14 0.00 0.00 0.50 0.00 0.00 28.75 29.75 3kwo h GLU 45 CO 0.05 0.85 0.00 0.39 -1.00 0.00 0.00 179.01 179.29 3kwo n GLU 46 N -4.39 0.06 0.00 2.33 1.02 -0.65 -1.60 120.64 117.42 3kwo n GLU 46 Ca 0.04 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 57.18 3kwo n GLU 46 Cb 0.21 -1.46 0.00 0.00 -0.02 0.00 0.00 31.44 30.17 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 0.95 0.00 -0.21 0.62 0.00 -0.07 -0.50 120.51 121.31 3kwo n ALA 48 Ca 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 53.44 53.36 3kwo n ALA 48 Cb 0.03 0.00 0.03 0.00 0.00 0.00 0.00 19.45 19.51 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 0.91 -0.64 0.00 5.08 -1.56 -2.13 114.58 116.23 3kwo h GLU 49 Ca 0.00 -0.19 -0.04 0.00 -1.00 0.00 0.00 59.36 58.14 3kwo h GLU 49 Cb 0.00 -0.14 -0.03 0.00 0.50 0.00 0.00 28.75 29.08 3kwo h GLU 49 CO 0.00 0.80 0.25 1.25 -1.00 0.00 0.00 179.01 180.32 3kwo h LEU 50 N 0.83 0.89 -0.23 1.33 5.85 -1.05 -0.79 115.31 122.14 3kwo h LEU 50 Ca 0.19 -0.17 0.06 0.00 0.84 0.00 0.00 57.88 58.80 3kwo h LEU 50 Cb 0.26 -0.23 -0.07 0.00 0.37 0.00 0.00 40.66 40.99 3kwo h LEU 50 CO -0.01 0.82 -0.25 0.15 -0.34 0.00 0.00 178.44 178.81 3kwo h PHE 51 N 0.90 -0.66 -0.50 1.25 3.57 -1.77 -1.08 116.94 118.66 3kwo h PHE 51 Ca 0.21 0.04 -0.03 0.00 3.53 0.00 0.00 57.97 61.72 3kwo h PHE 51 Cb 0.21 0.33 -0.02 0.00 2.79 0.00 0.00 35.95 39.25 3kwo h PHE 51 CO 0.01 -0.32 0.20 0.22 -2.23 0.00 0.00 178.31 176.19 3kwo h ASP 52 N -0.26 0.69 -0.52 0.41 3.58 -1.12 -2.36 116.42 116.83 3kwo h ASP 52 Ca 0.13 -0.17 -0.01 0.00 0.42 0.00 0.00 57.03 57.40 3kwo h ASP 52 Cb 0.47 -0.18 -0.02 0.00 1.72 0.00 0.00 39.33 41.31 3kwo h ASP 52 CO -0.38 0.67 0.28 0.28 -2.88 0.00 0.00 179.24 177.21 3kwo h SER 53 N 0.67 0.65 0.07 2.28 0.02 -0.97 0.28 113.55 116.55 3kwo h SER 53 Ca 0.17 -0.10 -0.00 0.00 -0.84 0.00 0.00 61.79 61.01 3kwo h SER 53 Cb 0.19 -0.17 0.00 0.00 0.14 0.00 0.00 62.40 62.57 3kwo h SER 53 CO -0.01 0.56 -0.04 0.00 -1.14 0.00 0.00 176.83 176.21 3kwo h ALA 55 N 0.69 0.02 -0.03 0.00 0.00 -1.31 -1.76 119.26 116.87 3kwo h ALA 55 Ca -0.01 0.09 -0.09 0.00 0.00 0.00 0.00 54.91 54.90 3kwo h ALA 55 Cb 0.19 0.35 -0.01 0.00 0.00 0.00 0.00 17.79 18.33 3kwo h ALA 55 CO 0.02 -0.57 -0.39 0.93 0.00 0.00 0.00 179.25 179.24 3kwo h GLU 56 N -0.14 0.06 -0.54 0.00 5.08 -0.80 -1.72 114.58 116.52 3kwo h GLU 56 Ca 0.14 -0.02 -0.09 0.00 -1.00 0.00 0.00 59.36 58.38 3kwo h GLU 56 Cb 0.35 -0.00 -0.02 0.00 0.50 0.00 0.00 28.75 29.57 3kwo h GLU 56 CO -0.33 0.44 -0.01 -0.09 -1.00 0.00 0.00 179.01 178.02 3kwo h ARG 57 N 0.05 0.96 -0.59 2.33 9.65 -0.79 -0.61 114.38 125.38 3kwo h ARG 57 Ca 0.00 -0.31 0.07 0.00 -1.10 0.00 0.00 59.98 58.64 3kwo h ARG 57 Cb 0.71 -0.08 -0.06 0.00 -1.39 0.00 0.00 29.97 29.15 3kwo h ARG 57 CO 0.05 0.97 0.28 0.28 2.80 0.00 0.00 179.97 184.36 3kwo h VAL 58 N 0.83 0.89 -0.45 0.20 2.07 -0.86 -1.17 116.25 117.76 3kwo h VAL 58 Ca 0.15 -0.18 -0.04 0.00 0.82 0.00 0.00 66.70 67.46 3kwo h VAL 58 Cb 0.55 0.33 -0.02 0.00 -1.52 0.00 0.00 31.29 30.63 3kwo h VAL 58 CO 0.03 0.09 0.13 -0.07 0.02 0.00 0.00 177.57 177.78 3kwo h LEU 59 N 0.52 0.67 -1.52 2.57 3.38 -1.03 -1.35 115.31 118.54 3kwo h LEU 59 Ca 0.28 -0.21 0.07 0.00 0.09 0.00 0.00 57.88 58.10 3kwo h LEU 59 Cb 0.24 -0.18 -0.04 0.00 0.09 0.00 0.00 40.66 40.78 3kwo h LEU 59 CO -0.22 0.71 0.41 1.56 0.09 0.00 0.00 178.44 180.98 3kwo h GLN 60 N 0.60 0.56 -0.11 1.13 4.20 -0.89 -1.53 115.11 119.07 3kwo h GLN 60 Ca 0.15 -0.03 0.00 0.00 0.06 0.00 0.00 58.65 58.82 3kwo h GLN 60 Cb 0.28 -0.13 0.00 0.00 0.30 0.00 0.00 27.48 27.94 3kwo h GLN 60 CO -0.00 0.37 0.00 1.28 -0.67 0.00 0.00 178.83 179.81 3kwo n LEU 61 N -4.48 0.81 0.00 1.46 4.77 -0.46 -4.89 117.00 114.21 3kwo n LEU 61 Ca 0.09 -0.37 0.00 0.00 -0.03 0.00 0.00 56.01 55.70 3kwo n LEU 61 Cb 0.25 -0.07 0.00 0.00 -2.33 0.00 0.00 43.42 41.27 3kwo n LEU 61 CO 0.34 0.18 0.00 0.61 -1.33 0.00 0.00 177.39 177.19 3kwo n GLY 62 N 0.87 0.66 3.86 -0.72 0.00 -0.57 -5.05 105.19 104.23 3kwo n GLY 62 Ca 0.11 -0.24 -0.27 0.00 0.00 0.00 0.00 46.02 45.63 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 -0.67 2.26 -0.17 1.61 0.41 -0.63 -5.01 118.70 116.48 3kwo s GLU 63 Ca 0.00 -2.04 -0.10 0.00 -0.41 0.00 0.00 54.97 52.42 3kwo s GLU 63 Cb 0.00 -2.00 -0.05 0.00 -1.78 0.00 0.00 34.13 30.30 3kwo s GLU 63 CO 0.00 -0.49 0.16 0.15 -0.49 0.00 0.00 175.26 174.60 3kwo s LYS 64 N -4.15 4.05 0.90 1.61 1.02 -1.26 -3.73 119.74 118.18 3kwo s LYS 64 Ca 0.31 -0.14 -0.12 0.00 0.02 0.00 0.00 55.97 56.04 3kwo s LYS 64 Cb -0.01 -3.37 0.13 0.00 -0.52 0.00 0.00 37.83 34.06 3kwo s LYS 64 CO 0.18 0.39 1.10 0.00 -0.92 0.00 0.00 175.35 176.10 3kwo s ALA 65 N 0.08 1.55 0.08 5.17 0.00 -1.26 -4.93 121.76 122.44 3kwo s ALA 65 Ca 0.11 -0.17 -0.29 0.00 0.00 0.00 0.00 51.96 51.62 3kwo s ALA 65 Cb -0.12 -3.16 -0.05 0.00 0.00 0.00 0.00 23.12 19.79 3kwo s ALA 65 CO 0.00 -2.35 0.92 0.42 0.00 0.00 0.00 175.76 174.75 3kwo s ILE 66 N -2.99 4.61 0.00 0.00 1.01 -1.26 -4.93 121.20 117.64 3kwo s ILE 66 Ca 0.63 1.96 0.00 0.00 0.00 0.00 0.00 60.65 63.25 3kwo s ILE 66 Cb -0.17 -4.27 0.00 0.00 0.01 0.00 0.00 42.46 38.02 3kwo s ILE 66 CO 0.56 0.30 0.33 0.35 0.00 0.00 0.00 174.94 176.49 3kwo n THR 67 N 2.96 0.00 -3.95 2.92 -2.24 -1.26 -5.02 114.28 107.69 3kwo n THR 67 Ca 0.02 -0.45 -0.35 0.00 -2.27 0.00 0.00 64.05 60.99 3kwo n THR 67 Cb 0.50 1.07 -0.12 0.00 -2.10 0.00 0.00 70.33 69.68 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 7.53 0.37 -0.22 0.00 4.20 -1.99 -1.03 115.11 123.97 3kwo h GLN 69 Ca -0.36 -0.02 -0.02 0.00 0.06 0.00 0.00 58.65 58.30 3kwo h GLN 69 Cb 1.18 -0.08 -0.01 0.00 0.30 0.00 0.00 27.48 28.86 3kwo h GLN 69 CO 0.62 0.25 0.04 -0.22 -0.67 0.00 0.00 178.83 178.85 3kwo h LYS 70 N 0.38 0.35 -0.77 1.46 3.64 -2.04 -2.65 116.57 116.95 3kwo h LYS 70 Ca 0.57 -0.09 0.01 0.00 -1.27 0.00 0.00 60.65 59.87 3kwo h LYS 70 Cb 1.10 -0.04 -0.04 0.00 -0.41 0.00 0.00 32.23 32.84 3kwo h LYS 70 CO -0.54 0.48 0.51 0.28 -2.27 0.00 0.00 179.45 177.91 3kwo h VAL 71 N 0.16 1.19 0.00 2.00 2.07 -1.79 -1.10 116.25 118.78 3kwo h VAL 71 Ca 0.07 -0.36 0.00 0.00 0.82 0.00 0.00 66.70 67.23 3kwo h VAL 71 Cb 0.29 0.07 0.00 0.00 -1.52 0.00 0.00 31.29 30.13 3kwo h VAL 71 CO 0.00 0.19 0.00 0.18 0.02 0.00 0.00 177.57 177.96 3kwo n LEU 72 N -4.55 0.00 0.00 2.57 4.77 -0.46 -1.35 117.00 117.97 3kwo n LEU 72 Ca 0.07 0.00 0.00 0.00 -0.03 0.00 0.00 56.01 56.05 3kwo n LEU 72 Cb 0.02 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.11 3kwo n LEU 72 CO 0.36 0.00 0.00 -0.62 -1.33 0.00 0.00 177.39 175.80 3kwo n GLU 74 N 0.43 0.00 0.05 3.23 1.02 -0.42 -2.42 120.64 122.53 3kwo n GLU 74 Ca 0.00 0.00 0.11 0.00 -0.02 0.00 0.00 57.16 57.25 3kwo n GLU 74 Cb 0.00 0.00 -0.04 0.00 -0.02 0.00 0.00 31.44 31.38 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 0.56 -4.68 1.62 4.13 -0.46 -4.93 115.26 111.50 3kwo n ASN 75 Ca 0.00 0.10 -0.44 0.00 1.68 0.00 0.00 54.58 55.92 3kwo n ASN 75 Cb 0.00 0.95 -0.02 0.00 -1.54 0.00 0.00 39.78 39.17 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 -2.11 1.19 -0.60 5.41 0.00 -1.02 -4.88 120.51 118.51 3kwo n ALA 76 Ca -0.01 0.40 0.00 0.00 0.00 0.00 0.00 53.44 53.83 3kwo n ALA 76 Cb 0.53 -2.27 0.00 0.00 0.00 0.00 0.00 19.45 17.70 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 1.69 0.14 -1.30 0.00 5.02 -1.26 -5.04 118.16 117.41 3kwo n LYS 77 Ca 0.10 -0.44 -0.31 0.00 -2.02 0.00 0.00 58.31 55.64 3kwo n LYS 77 Cb 0.33 -0.70 0.09 0.00 -0.02 0.00 0.00 35.03 34.73 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 -0.14 4.45 0.27 4.39 1.04 -1.26 -4.90 113.70 117.56 3kwo s SER 78 Ca 0.00 1.72 -0.30 0.00 0.48 0.00 0.00 55.95 57.85 3kwo s SER 78 Cb 0.00 -2.44 -0.13 0.00 0.10 0.00 0.00 66.02 63.55 3kwo s SER 78 CO 0.00 -2.05 1.36 -2.65 0.98 0.00 0.00 173.24 170.87 3kwo n PRO 79 N -3.53 2.02 -3.28 4.02 -0.02 -1.26 -4.96 135.00 127.99 3kwo n PRO 79 Ca 0.08 0.72 -0.37 0.00 -2.02 0.00 0.00 63.50 61.91 3kwo n PRO 79 Cb 0.54 -2.34 -0.06 0.00 -0.02 0.00 0.00 33.50 31.62 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 -0.84 4.10 0.01 -0.52 -0.14 -1.26 -5.07 119.74 116.01 3kwo s LYS 80 Ca 0.64 0.64 0.08 0.00 -1.36 0.00 0.00 55.97 55.98 3kwo s LYS 80 Cb -0.63 -3.02 -0.02 0.00 -1.68 0.00 0.00 37.83 32.47 3kwo s LYS 80 CO 0.53 0.51 -0.25 0.14 -0.76 0.00 0.00 175.35 175.53 3kwo s VAL 81 N -1.36 1.96 -0.75 3.17 -7.23 -1.26 -5.02 120.40 109.91 3kwo s VAL 81 Ca 0.36 -1.16 0.22 0.00 -1.81 0.00 0.00 61.98 59.59 3kwo s VAL 81 Cb -0.17 -1.65 -0.21 0.00 0.56 0.00 0.00 36.38 34.91 3kwo s VAL 81 CO 0.19 0.46 0.88 0.00 -0.31 0.00 0.00 175.10 176.32 3kwo n ALA 82 N 2.21 4.07 -2.01 1.32 0.00 -1.26 -4.99 120.51 119.85 3kwo n ALA 82 Ca -0.16 -0.53 -0.29 0.00 0.00 0.00 0.00 53.44 52.46 3kwo n ALA 82 Cb 0.52 -0.83 0.02 0.00 0.00 0.00 0.00 19.45 19.17 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 -3.13 3.21 0.00 0.00 -0.14 -1.26 -4.99 119.74 113.43 3kwo s LYS 83 Ca 0.04 0.36 0.12 0.00 -1.36 0.00 0.00 55.97 55.14 3kwo s LYS 83 Cb 0.15 -2.18 0.21 0.00 -1.68 0.00 0.00 37.83 34.33 3kwo s LYS 83 CO 0.85 -0.65 1.05 -0.40 -0.76 0.00 0.00 175.35 175.44 3kwo n ASP 84 N -2.67 0.41 -3.69 2.83 5.75 -1.26 -5.05 116.55 112.86 3kwo n ASP 84 Ca 0.05 -1.94 -0.11 0.00 -0.01 0.00 0.00 54.79 52.77 3kwo n ASP 84 Cb 0.56 -0.20 -0.10 0.00 -1.03 0.00 0.00 41.12 40.35 3kwo n ASP 84 CO 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 177.20 177.09 3kwo s PHE 86 N 1.04 0.17 0.65 0.00 0.08 -0.84 -5.00 117.98 114.08 3kwo s PHE 86 Ca -0.06 -0.35 -0.10 0.00 0.12 0.00 0.00 56.93 56.54 3kwo s PHE 86 Cb -0.06 -0.13 -0.01 0.00 -0.57 0.00 0.00 43.02 42.26 3kwo s PHE 86 CO -0.09 -0.14 1.02 0.95 -0.10 0.00 0.00 175.22 176.86 3kwo s THR 87 N -1.05 3.95 0.16 0.64 -4.23 -1.26 -0.59 115.64 113.26 3kwo s THR 87 Ca -0.11 0.49 -0.16 0.00 -1.18 0.00 0.00 61.69 60.72 3kwo s THR 87 Cb -0.07 -3.61 0.04 0.00 1.34 0.00 0.00 72.50 70.20 3kwo s THR 87 CO -0.01 -0.76 1.73 -0.65 -0.54 0.00 0.00 174.62 174.40 3kwo h PRO 88 N -0.42 0.20 -0.33 3.99 0.11 -1.95 -1.36 132.00 132.24 3kwo h PRO 88 Ca -0.45 -0.01 -0.02 0.00 0.11 0.00 0.00 66.00 65.62 3kwo h PRO 88 Cb 1.23 -0.05 -0.02 0.00 0.11 0.00 0.00 31.00 32.28 3kwo h PRO 88 CO 0.63 0.13 0.10 -0.07 -0.21 0.00 0.00 178.00 178.58 3kwo h LEU 89 N 0.21 0.43 -0.52 2.35 3.38 -1.95 -1.67 115.31 117.54 3kwo h LEU 89 Ca 0.17 -0.05 -0.03 0.00 0.09 0.00 0.00 57.88 58.07 3kwo h LEU 89 Cb 0.19 -0.11 -0.02 0.00 0.09 0.00 0.00 40.66 40.81 3kwo h LEU 89 CO -0.22 0.42 0.22 -0.33 0.09 0.00 0.00 178.44 178.62 3kwo h GLU 90 N 0.47 0.77 -0.39 1.13 5.08 -1.80 -1.32 114.58 118.52 3kwo h GLU 90 Ca 0.11 -0.13 -0.01 0.00 -1.00 0.00 0.00 59.36 58.33 3kwo h GLU 90 Cb 0.15 -0.13 -0.02 0.00 0.50 0.00 0.00 28.75 29.25 3kwo h GLU 90 CO -0.01 0.67 0.22 0.28 -1.00 0.00 0.00 179.01 179.17 3kwo h VAL 91 N 0.70 1.15 -0.83 3.13 2.07 -0.62 -0.47 116.25 121.38 3kwo h VAL 91 Ca 0.18 -0.37 -0.03 0.00 0.82 0.00 0.00 66.70 67.30 3kwo h VAL 91 Cb 0.18 0.68 -0.04 0.00 -1.52 0.00 0.00 31.29 30.59 3kwo h VAL 91 CO -0.02 0.15 0.41 0.40 0.02 0.00 0.00 177.57 178.53 3kwo h ILE 92 N 0.50 1.25 -0.67 4.57 2.04 -1.18 0.75 117.51 124.78 3kwo h ILE 92 Ca 0.14 -0.70 -0.08 0.00 1.00 0.00 0.00 64.86 65.21 3kwo h ILE 92 Cb 0.05 0.18 -0.03 0.00 -0.74 0.00 0.00 36.82 36.28 3kwo h ILE 92 CO -0.02 0.30 0.09 -0.08 0.00 0.00 0.00 178.15 178.44 3kwo h GLU 93 N 1.18 1.11 -0.52 2.37 4.81 -1.05 -1.38 114.58 121.11 3kwo h GLU 93 Ca 0.29 -0.31 -0.06 0.00 -0.13 0.00 0.00 59.36 59.15 3kwo h GLU 93 Cb 0.10 -0.13 -0.02 0.00 0.63 0.00 0.00 28.75 29.34 3kwo h GLU 93 CO -0.04 1.02 0.08 -0.07 -0.73 0.00 0.00 179.01 179.28 3kwo h LEU 94 N 1.03 0.82 -1.01 1.64 3.38 -0.50 -2.68 115.31 118.00 3kwo h LEU 94 Ca 0.20 -0.26 -0.02 0.00 0.09 0.00 0.00 57.88 57.88 3kwo h LEU 94 Cb 0.46 -0.22 -0.04 0.00 0.09 0.00 0.00 40.66 40.96 3kwo h LEU 94 CO 0.02 0.88 0.38 0.40 0.09 0.00 0.00 178.44 180.20 3kwo h ILE 95 N 0.74 1.24 -0.28 1.22 1.08 -0.79 0.07 117.51 120.78 3kwo h ILE 95 Ca 0.16 -0.64 0.04 0.00 -0.39 0.00 0.00 64.86 64.03 3kwo h ILE 95 Cb 0.40 0.24 -0.04 0.00 -3.07 0.00 0.00 36.82 34.36 3kwo h ILE 95 CO 0.01 0.28 0.03 0.50 -0.69 0.00 0.00 178.15 178.27 3kwo h LYS 96 N 1.08 0.12 -0.82 2.37 3.64 -1.10 0.35 116.57 122.20 3kwo h LYS 96 Ca 0.27 -0.01 -0.02 0.00 -1.27 0.00 0.00 60.65 59.62 3kwo h LYS 96 Cb 0.09 -0.03 -0.04 0.00 -0.41 0.00 0.00 32.23 31.84 3kwo h LYS 96 CO -0.04 0.08 0.43 0.37 -2.27 0.00 0.00 179.45 178.02 3kwo h GLN 97 N 0.12 1.16 -0.56 1.90 4.15 -1.12 0.13 115.11 120.90 3kwo h GLN 97 Ca 0.13 -0.15 -0.11 0.00 0.77 0.00 0.00 58.65 59.29 3kwo h GLN 97 Cb 0.16 -0.22 -0.02 0.00 0.21 0.00 0.00 27.48 27.61 3kwo h GLN 97 CO -0.20 0.87 -0.08 -0.44 -1.93 0.00 0.00 178.83 177.05 3kwo h ASP 98 N 1.15 1.02 0.00 -0.69 3.32 -0.06 -2.02 116.42 119.14 3kwo h ASP 98 Ca 0.29 -0.33 -0.16 0.00 0.02 0.00 0.00 57.03 56.85 3kwo h ASP 98 Cb 0.07 -0.28 -0.01 0.00 0.22 0.00 0.00 39.33 39.34 3kwo h ASP 98 CO -0.04 1.12 -0.52 1.88 -1.72 0.00 0.00 179.24 179.95 3kwo h TYR 99 N 0.92 0.71 -0.85 4.55 -1.99 -0.15 -1.68 116.97 118.47 3kwo h TYR 99 Ca 0.15 -0.24 0.00 0.00 2.00 0.00 0.00 58.73 60.64 3kwo h TYR 99 Cb 0.64 -0.14 -0.04 0.00 2.00 0.00 0.00 36.73 39.20 3kwo h TYR 99 CO 0.04 0.97 0.54 0.93 -0.00 0.00 0.00 178.16 180.64 3kwo h GLU 100 N 0.44 1.14 -0.08 4.88 5.08 -0.88 0.99 114.58 126.15 3kwo h GLU 100 Ca 0.01 -0.09 -0.00 0.00 -1.00 0.00 0.00 59.36 58.28 3kwo h GLU 100 Cb 1.06 -0.25 -0.00 0.00 0.50 0.00 0.00 28.75 30.06 3kwo h GLU 100 CO 0.10 0.78 0.03 -0.92 -1.00 0.00 0.00 179.01 178.00 3kwo h TYR 101 N 1.16 0.11 -0.51 4.33 3.20 -1.20 -1.72 116.97 122.34 3kwo h TYR 101 Ca 0.31 -0.01 0.07 0.00 3.14 0.00 0.00 58.73 62.24 3kwo h TYR 101 Cb -0.09 -0.03 -0.06 0.00 1.54 0.00 0.00 36.73 38.09 3kwo h TYR 101 CO -0.01 0.20 0.19 -0.07 -1.64 0.00 0.00 178.16 176.84 3kwo h LEU 102 N -0.01 0.20 -0.55 2.82 3.38 -1.01 -1.37 115.31 118.78 3kwo h LEU 102 Ca 0.03 0.06 0.02 0.00 0.09 0.00 0.00 57.88 58.08 3kwo h LEU 102 Cb 0.14 0.04 -0.03 0.00 0.09 0.00 0.00 40.66 40.89 3kwo h LEU 102 CO -0.00 0.14 0.33 0.25 0.09 0.00 0.00 178.44 179.25 3kwo h LEU 103 N 0.37 0.55 -0.73 1.67 5.85 -0.65 0.17 115.31 122.54 3kwo h LEU 103 Ca 0.24 0.00 -0.07 0.00 0.84 0.00 0.00 57.88 58.90 3kwo h LEU 103 Cb 0.26 -0.12 -0.03 0.00 0.37 0.00 0.00 40.66 41.14 3kwo h LEU 103 CO -0.24 0.39 0.16 0.00 -0.34 0.00 0.00 178.44 178.40 3kwo h ALA 104 N 1.24 0.96 -0.30 1.25 0.00 -0.90 -2.02 119.26 119.50 3kwo h ALA 104 Ca 0.22 -0.25 -0.14 0.00 0.00 0.00 0.00 54.91 54.73 3kwo h ALA 104 Cb 0.01 -0.27 -0.01 0.00 0.00 0.00 0.00 17.79 17.52 3kwo h ALA 104 CO -0.09 0.67 -0.40 0.93 0.00 0.00 0.00 179.25 180.35 3kwo h GLU 105 N 1.06 0.71 -0.30 0.00 4.39 -0.67 -1.69 114.58 118.09 3kwo h GLU 105 Ca 0.22 -0.37 -0.07 0.00 0.34 0.00 0.00 59.36 59.48 3kwo h GLU 105 Cb 0.39 0.01 -0.02 0.00 -0.10 0.00 0.00 28.75 29.03 3kwo h GLU 105 CO 0.00 0.98 -0.11 0.74 -1.16 0.00 0.00 179.01 179.47 3kwo h PHE 106 N 0.58 0.53 -0.15 4.33 0.04 -0.46 -0.68 116.94 121.12 3kwo h PHE 106 Ca 0.05 -0.08 -0.14 0.00 2.80 0.00 0.00 57.97 60.60 3kwo h PHE 106 Cb 0.94 -0.14 -0.01 0.00 2.20 0.00 0.00 35.95 38.94 3kwo h PHE 106 CO 0.05 0.59 -0.51 0.87 -0.60 0.00 0.00 178.31 178.71 3kwo h LYS 107 N 0.46 0.42 -0.64 1.51 1.57 -1.10 -0.71 116.57 118.09 3kwo h LYS 107 Ca 0.09 -0.25 0.00 0.00 -1.87 0.00 0.00 60.65 58.62 3kwo h LYS 107 Cb 0.47 0.02 -0.03 0.00 0.08 0.00 0.00 32.23 32.77 3kwo h LYS 107 CO 0.03 0.84 0.41 -0.22 -0.57 0.00 0.00 179.45 179.93 3kwo h LYS 108 N 0.33 0.86 -0.64 3.15 3.64 -0.94 -1.85 116.57 121.11 3kwo h LYS 108 Ca 0.01 -0.06 -0.02 0.00 -1.27 0.00 0.00 60.65 59.31 3kwo h LYS 108 Cb 1.01 -0.19 -0.03 0.00 -0.41 0.00 0.00 32.23 32.62 3kwo h LYS 108 CO 0.09 0.59 0.33 1.25 -2.27 0.00 0.00 179.45 179.43 3kwo h LEU 109 N 0.87 0.83 -0.45 5.20 5.85 -0.77 -1.80 115.31 125.04 3kwo h LEU 109 Ca 0.23 -0.12 0.01 0.00 0.84 0.00 0.00 57.88 58.85 3kwo h LEU 109 Cb -0.07 -0.21 -0.03 0.00 0.37 0.00 0.00 40.66 40.72 3kwo h LEU 109 CO -0.05 0.71 0.28 -1.13 -0.34 0.00 0.00 178.44 177.91 3kwo h ASN 110 N 0.88 0.46 -0.47 1.25 -0.00 -0.89 0.14 115.58 116.95 3kwo h ASN 110 Ca 0.22 -0.00 -0.01 0.00 -0.00 0.00 0.00 56.30 56.51 3kwo h ASN 110 Cb 0.09 -0.10 -0.02 0.00 -0.00 0.00 0.00 38.32 38.28 3kwo h ASN 110 CO -0.03 0.33 0.27 -0.33 -0.00 0.00 0.00 177.43 177.66 3kwo h GLU 111 N 0.56 0.65 -0.78 6.67 4.39 -1.08 0.13 114.58 125.12 3kwo h GLU 111 Ca 0.17 -0.07 -0.05 0.00 0.34 0.00 0.00 59.36 59.76 3kwo h GLU 111 Cb -0.02 -0.13 -0.03 0.00 -0.10 0.00 0.00 28.75 28.47 3kwo h GLU 111 CO -0.06 0.50 0.30 0.00 -1.16 0.00 0.00 179.01 178.59 3kwo h ALA 112 N 1.11 1.01 -0.70 3.43 0.00 -0.86 -1.57 119.26 121.70 3kwo h ALA 112 Ca 0.17 -0.20 -0.02 0.00 0.00 0.00 0.00 54.91 54.86 3kwo h ALA 112 Cb 0.03 -0.30 -0.03 0.00 0.00 0.00 0.00 17.79 17.48 3kwo h ALA 112 CO -0.03 0.64 0.35 0.00 0.00 0.00 0.00 179.25 180.22 3kwo h ALA 113 N 1.16 0.90 -0.44 0.00 0.00 -0.18 -2.68 119.26 118.02 3kwo h ALA 113 Ca 0.26 -0.13 0.05 0.00 0.00 0.00 0.00 54.91 55.09 3kwo h ALA 113 Cb 0.23 -0.28 -0.05 0.00 0.00 0.00 0.00 17.79 17.69 3kwo h ALA 113 CO -0.02 0.44 0.16 1.49 0.00 0.00 0.00 179.25 181.33 3kwo h GLU 114 N 0.97 0.33 0.00 0.00 4.81 -0.26 0.70 114.58 121.13 3kwo h GLU 114 Ca 0.24 -0.02 -0.02 0.00 -0.13 0.00 0.00 59.36 59.44 3kwo h GLU 114 Cb 0.09 -0.07 -0.00 0.00 0.63 0.00 0.00 28.75 29.39 3kwo h GLU 114 CO -0.03 0.22 -0.07 0.87 -0.73 0.00 0.00 179.01 179.26 3kwo h LYS 115 N 0.34 0.00 -0.13 1.92 1.57 -0.97 -1.79 116.57 117.51 3kwo h LYS 115 Ca 0.20 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.98 3kwo h LYS 115 Cb 0.19 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.50 3kwo h LYS 115 CO -0.20 0.07 0.00 0.39 -0.57 0.00 0.00 179.45 179.14 3kwo n GLU 116 N -3.34 1.98 -3.08 3.15 1.02 -0.77 -4.95 120.64 114.65 3kwo n GLU 116 Ca -0.01 -1.85 -0.23 0.00 -0.02 0.00 0.00 57.16 55.06 3kwo n GLU 116 Cb 0.25 -1.41 0.03 0.00 -0.02 0.00 0.00 31.44 30.29 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 1.18 -5.93 -4.40 1.62 7.64 -0.43 -4.92 113.62 108.38 3kwo n SER 117 Ca 0.13 -0.31 -0.45 0.00 1.01 0.00 0.00 58.87 59.26 3kwo n SER 117 Cb 0.52 -4.79 -0.03 0.00 -1.01 0.00 0.00 64.21 58.90 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 -2.73 6.62 0.30 6.43 -1.08 0.11 -4.88 116.67 121.43 3kwo s ASP 118 Ca 0.33 -2.17 0.05 0.00 -0.52 0.00 0.00 52.55 50.24 3kwo s ASP 118 Cb -0.15 -2.33 0.47 0.00 -1.46 0.00 0.00 42.92 39.46 3kwo s ASP 118 CO 0.40 -0.92 1.73 0.71 0.52 0.00 0.00 175.17 177.62 3kwo h THR 119 N 5.50 1.28 -0.04 1.71 1.35 -1.91 -1.47 112.91 119.33 3kwo h THR 119 Ca 0.08 -1.36 -0.01 0.00 -0.55 0.00 0.00 66.41 64.58 3kwo h THR 119 Cb 1.04 1.53 -0.00 0.00 -1.73 0.00 0.00 68.15 68.98 3kwo h THR 119 CO 0.99 0.41 -0.00 0.74 -0.25 0.00 0.00 175.52 177.41 3kwo h THR 120 N 0.28 1.27 -0.16 6.82 2.02 -1.98 0.12 112.91 121.27 3kwo h THR 120 Ca 0.03 -0.82 -0.09 0.00 0.77 0.00 0.00 66.41 66.31 3kwo h THR 120 Cb 0.72 1.75 -0.01 0.00 -1.74 0.00 0.00 68.15 68.87 3kwo h THR 120 CO 0.06 0.22 -0.28 0.74 0.37 0.00 0.00 175.52 176.62 3kwo h THR 121 N -0.26 1.26 -0.38 3.16 2.02 -1.96 -1.76 112.91 114.99 3kwo h THR 121 Ca 0.01 -1.23 -0.07 0.00 0.77 0.00 0.00 66.41 65.90 3kwo h THR 121 Cb 0.35 1.45 -0.01 0.00 -1.74 0.00 0.00 68.15 68.20 3kwo h THR 121 CO 0.00 0.38 -0.02 0.00 0.37 0.00 0.00 175.52 176.25 3kwo h ALA 122 N 1.44 0.52 -0.45 6.16 0.00 -1.11 -0.09 119.26 125.73 3kwo h ALA 122 Ca 0.04 -0.27 -0.01 0.00 0.00 0.00 0.00 54.91 54.68 3kwo h ALA 122 Cb 0.64 -0.14 -0.02 0.00 0.00 0.00 0.00 17.79 18.27 3kwo h ALA 122 CO 0.05 0.31 0.26 0.00 0.00 0.00 0.00 179.25 179.87 3kwo h ALA 123 N 0.87 0.58 -0.38 0.00 0.00 -0.76 -0.67 119.26 118.90 3kwo h ALA 123 Ca 0.11 -0.07 0.03 0.00 0.00 0.00 0.00 54.91 54.97 3kwo h ALA 123 Cb 0.50 -0.18 -0.03 0.00 0.00 0.00 0.00 17.79 18.08 3kwo h ALA 123 CO 0.02 0.08 0.18 0.35 0.00 0.00 0.00 179.25 179.89 3kwo h PHE 124 N 0.60 0.33 -0.53 0.00 3.57 -1.16 -1.35 116.94 118.40 3kwo h PHE 124 Ca 0.16 0.02 0.05 0.00 3.53 0.00 0.00 57.97 61.73 3kwo h PHE 124 Cb 0.02 -0.09 -0.05 0.00 2.79 0.00 0.00 35.95 38.62 3kwo h PHE 124 CO -0.03 0.17 0.25 0.00 -2.23 0.00 0.00 178.31 176.47 3kwo h ALA 125 N 1.20 0.67 -0.02 2.41 0.00 -0.61 -2.87 119.26 120.05 3kwo h ALA 125 Ca 0.16 0.03 -0.17 0.00 0.00 0.00 0.00 54.91 54.93 3kwo h ALA 125 Cb 0.08 -0.05 -0.01 0.00 0.00 0.00 0.00 17.79 17.81 3kwo h ALA 125 CO -0.12 -0.11 -0.77 1.96 0.00 0.00 0.00 179.25 180.21 3kwo h GLN 126 N 0.48 0.17 -0.82 0.00 4.20 -0.81 0.10 115.11 118.44 3kwo h GLN 126 Ca 0.24 -0.16 -0.03 0.00 0.06 0.00 0.00 58.65 58.76 3kwo h GLN 126 Cb 0.18 0.04 -0.04 0.00 0.30 0.00 0.00 27.48 27.96 3kwo h GLN 126 CO -0.19 0.85 0.38 0.93 -0.67 0.00 0.00 178.83 180.14 3kwo h GLU 127 N 0.11 1.19 -0.20 1.46 5.08 -1.23 -1.63 114.58 119.35 3kwo h GLU 127 Ca -0.03 -0.18 -0.18 0.00 -1.00 0.00 0.00 59.36 57.97 3kwo h GLU 127 Cb 1.35 -0.21 -0.00 0.00 0.50 0.00 0.00 28.75 30.38 3kwo h GLU 127 CO 0.11 0.92 -0.61 -0.91 -1.00 0.00 0.00 179.01 177.53 3kwo h ASN 128 N 1.17 0.76 -0.52 1.42 2.35 -1.21 -2.25 115.58 117.29 3kwo h ASN 128 Ca 0.28 -0.43 0.06 0.00 -0.55 0.00 0.00 56.30 55.65 3kwo h ASN 128 Cb 0.14 -0.22 -0.05 0.00 0.05 0.00 0.00 38.32 38.23 3kwo h ASN 128 CO -0.03 1.19 0.24 0.40 -1.65 0.00 0.00 177.43 177.57 3kwo h ILE 129 N 0.50 0.90 -0.32 2.81 2.04 -0.81 -0.55 117.51 122.07 3kwo h ILE 129 Ca -0.00 -0.16 -0.02 0.00 1.00 0.00 0.00 64.86 65.68 3kwo h ILE 129 Cb 1.19 0.40 -0.01 0.00 -0.74 0.00 0.00 36.82 37.66 3kwo h ILE 129 CO 0.12 0.08 0.13 0.00 0.00 0.00 0.00 178.15 178.49 3kwo h ALA 130 N 1.31 0.42 -0.37 1.87 0.00 -1.21 -0.54 119.26 120.73 3kwo h ALA 130 Ca 0.24 -0.12 0.07 0.00 0.00 0.00 0.00 54.91 55.09 3kwo h ALA 130 Cb 0.20 -0.13 -0.06 0.00 0.00 0.00 0.00 17.79 17.81 3kwo h ALA 130 CO -0.20 0.02 0.02 -0.22 0.00 0.00 0.00 179.25 178.86 3kwo h LYS 131 N 0.38 0.12 0.00 0.00 3.64 -1.19 -1.93 116.57 117.58 3kwo h LYS 131 Ca 0.11 -0.01 -0.16 0.00 -1.27 0.00 0.00 60.65 59.33 3kwo h LYS 131 Cb 0.18 -0.03 -0.02 0.00 -0.41 0.00 0.00 32.23 31.95 3kwo h LYS 131 CO -0.01 0.08 -0.74 1.88 -2.27 0.00 0.00 179.45 178.39 3kwo h TYR 132 N 0.12 0.00 -0.32 1.91 0.05 -0.86 -1.63 116.97 116.24 3kwo h TYR 132 Ca 0.18 0.00 -0.12 0.00 0.05 0.00 0.00 58.73 58.84 3kwo h TYR 132 Cb 0.25 0.00 -0.01 0.00 1.01 0.00 0.00 36.73 37.97 3kwo h TYR 132 CO -0.24 0.74 -0.29 0.93 -1.05 0.00 0.00 178.16 178.25 3kwo h GLU 133 N 0.00 0.66 -0.11 4.88 5.08 -0.98 0.52 114.58 124.64 3kwo h GLU 133 Ca -0.01 -0.28 -0.02 0.00 -1.00 0.00 0.00 59.36 58.05 3kwo h GLU 133 Cb 1.52 -0.02 -0.00 0.00 0.50 0.00 0.00 28.75 30.74 3kwo h GLU 133 CO 0.10 0.87 -0.02 -0.22 -1.00 0.00 0.00 179.01 178.74 3kwo h LYS 134 N 0.56 0.20 -0.53 2.33 3.64 -1.25 -2.27 116.57 119.25 3kwo h LYS 134 Ca 0.07 -0.07 0.00 0.00 -1.27 0.00 0.00 60.65 59.38 3kwo h LYS 134 Cb 0.78 -0.01 -0.03 0.00 -0.41 0.00 0.00 32.23 32.56 3kwo h LYS 134 CO 0.06 0.49 0.34 0.77 -2.27 0.00 0.00 179.45 178.85 3kwo h SER 135 N -0.11 0.62 -0.22 4.20 0.02 -1.16 -2.74 113.55 114.16 3kwo h SER 135 Ca 0.03 -0.03 -0.02 0.00 -0.84 0.00 0.00 61.79 60.93 3kwo h SER 135 Cb 0.42 -0.16 -0.01 0.00 0.14 0.00 0.00 62.40 62.79 3kwo h SER 135 CO 0.01 0.46 0.09 -0.07 -1.14 0.00 0.00 176.83 176.19 3kwo h LEU 136 N 0.72 0.35 -0.78 5.07 3.38 -0.90 0.17 115.31 123.31 3kwo h LEU 136 Ca 0.19 -0.03 0.00 0.00 0.09 0.00 0.00 57.88 58.13 3kwo h LEU 136 Cb -0.06 -0.09 0.00 0.00 0.09 0.00 0.00 40.66 40.60 3kwo h LEU 136 CO -0.04 0.34 0.00 1.87 0.09 0.00 0.00 178.44 180.70 3kwo n TRP 137 N -4.41 0.00 0.00 1.13 -0.00 -0.86 -1.02 117.44 112.29 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 0.14 -0.01 0.00 0.00 -0.00 0.00 0.00 31.31 31.44 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 0.23 0.00 -0.13 5.87 5.41 0.60 -1.80 119.36 129.54 3kwo n ILE 139 Ca 0.00 0.00 -0.04 0.00 1.00 0.00 0.00 62.75 63.71 3kwo n ILE 139 Cb 0.03 0.00 0.16 0.00 -0.71 0.00 0.00 39.64 39.12 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 0.90 1.69 7.39 0.00 -1.32 -2.30 103.07 109.42 3kwo h GLY 140 Ca 0.00 -0.57 -0.11 0.00 0.00 0.00 0.00 47.33 46.65 3kwo h GLY 140 CO 0.00 0.53 -0.37 0.00 0.00 0.00 0.00 176.54 176.70 3kwo h ALA 141 N 1.26 1.06 -0.22 3.60 0.00 -1.61 -2.04 119.26 121.32 3kwo h ALA 141 Ca 0.16 -0.40 -0.08 0.00 0.00 0.00 0.00 54.91 54.59 3kwo h ALA 141 Cb 0.41 -0.10 -0.01 0.00 0.00 0.00 0.00 17.79 18.08 3kwo h ALA 141 CO 0.01 0.59 -0.21 1.15 0.00 0.00 0.00 179.25 180.79 3kwo h THR 142 N 0.30 1.24 0.00 0.00 2.02 -1.72 -3.09 112.91 111.66 3kwo h THR 142 Ca 0.03 -1.14 0.00 0.00 0.77 0.00 0.00 66.41 66.07 3kwo h THR 142 Cb 0.79 1.31 0.00 0.00 -1.74 0.00 0.00 68.15 68.51 3kwo h THR 142 CO 0.06 0.36 -0.57 -0.07 0.37 0.00 0.00 175.52 175.67 3kwo h LEU 143 N 0.36 0.00-10.30 2.58 3.38 -1.08 -3.48 115.31 106.78 3kwo h LEU 143 Ca 0.06 -0.04 -0.50 0.00 0.09 0.00 0.00 57.88 57.49 3kwo h LEU 143 Cb 0.58 0.00 0.04 0.00 0.09 0.00 0.00 40.66 41.37 3kwo h LEU 143 CO 0.04 0.02 0.36 -1.10 0.09 0.00 0.00 178.44 177.85 3kwo s GLN 144 N -3.26 3.69 0.15 1.13 -0.21 -0.80 -5.09 119.66 115.27 3kwo s GLN 144 Ca 0.04 0.73 0.03 0.00 0.02 0.00 0.00 55.36 56.17 3kwo s GLN 144 Cb 0.09 -2.14 -0.04 0.00 1.00 0.00 0.00 33.01 31.93 3kwo s GLN 144 CO 0.73 -0.43 0.27 0.20 -2.12 0.00 0.00 175.29 173.94 3kwo s GLY 145 N -3.85 1.69 0.45 3.09 0.00 -1.26 -5.01 107.32 102.42 3kwo s GLY 145 Ca 0.55 -1.06 -0.21 0.00 0.00 0.00 0.00 44.72 44.00 3kwo s GLY 145 CO 0.46 -1.06 0.99 0.00 0.00 0.00 0.00 173.10 173.49 3kwo s ALA 146 N -1.75 2.98 -2.00 3.20 0.00 -1.26 -5.19 121.76 117.74 3kwo s ALA 146 Ca 0.34 0.50 0.00 0.00 0.00 0.00 0.00 51.96 52.80 3kwo s ALA 146 Cb -0.11 -3.20 0.03 0.00 0.00 0.00 0.00 23.12 19.84 3kwo s ALA 146 CO 0.28 -0.05 0.52 0.00 0.00 0.00 0.00 175.76 176.51