#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kg1 n ALA 11 N 0.00 2.68 -1.76 -1.67 0.00 -1.26 -4.33 120.51 114.17 3kg1 n ALA 11 Ca 0.00 -0.23 -0.37 0.00 0.00 0.00 0.00 53.44 52.84 3kg1 n ALA 11 Cb 0.00 -1.38 0.01 0.00 0.00 0.00 0.00 19.45 18.08 3kg1 n ALA 11 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.50 176.99 3kg1 s ASP 12 N -2.48 5.69 0.23 0.00 1.01 -1.26 -4.71 116.67 115.15 3kg1 s ASP 12 Ca 0.29 2.40 -0.31 0.00 0.71 0.00 0.00 52.55 55.65 3kg1 s ASP 12 Cb 0.20 -2.61 -0.11 0.00 1.01 0.00 0.00 42.92 41.42 3kg1 s ASP 12 CO 0.47 -1.25 1.57 -0.70 0.21 0.00 0.00 175.17 175.47 3kg1 s GLU 13 N -2.97 4.19 -0.10 8.23 2.12 -1.21 -4.10 118.70 124.86 3kg1 s GLU 13 Ca 0.70 2.45 -0.01 0.00 0.36 0.00 0.00 54.97 58.47 3kg1 s GLU 13 Cb -0.31 -3.09 -0.03 0.00 0.26 0.00 0.00 34.13 30.96 3kg1 s GLU 13 CO 0.36 -0.60 -0.05 0.54 -0.54 0.00 0.00 175.26 174.97 3kg1 s VAL 14 N 0.58 3.82 -0.30 3.70 0.11 -0.43 -4.26 120.40 123.62 3kg1 s VAL 14 Ca 0.67 -0.42 0.02 0.00 -2.93 0.00 0.00 61.98 59.31 3kg1 s VAL 14 Cb -0.45 -2.60 0.07 0.00 -1.53 0.00 0.00 36.38 31.86 3kg1 s VAL 14 CO 0.39 0.57 -0.03 -0.89 -3.33 0.00 0.00 175.10 171.80 3kg1 s THR 15 N -0.44 2.47 -0.09 5.04 2.01 0.29 -0.70 115.64 124.21 3kg1 s THR 15 Ca 0.07 -1.74 -0.27 0.00 0.31 0.00 0.00 61.69 60.05 3kg1 s THR 15 Cb -0.12 -2.53 -0.02 0.00 0.01 0.00 0.00 72.50 69.84 3kg1 s THR 15 CO 0.02 -0.20 0.89 0.12 -0.69 0.00 0.00 174.62 174.76 3kg1 s PHE 16 N 1.10 3.53 -0.13 4.92 5.36 0.35 -1.41 117.98 131.69 3kg1 s PHE 16 Ca -0.03 1.45 0.02 0.00 -0.96 0.00 0.00 56.93 57.41 3kg1 s PHE 16 Cb -0.20 -3.05 0.01 0.00 -0.34 0.00 0.00 43.02 39.45 3kg1 s PHE 16 CO -0.05 -0.12 -0.20 0.08 -1.46 0.00 0.00 175.22 173.47 3kg1 s VAL 17 N 1.61 1.89 -0.12 3.12 1.01 -0.65 -1.18 120.40 126.07 3kg1 s VAL 17 Ca 0.44 -0.88 -0.01 0.00 0.00 0.00 0.00 61.98 61.54 3kg1 s VAL 17 Cb -0.18 -1.68 0.03 0.00 0.00 0.00 0.00 36.38 34.55 3kg1 s VAL 17 CO 0.18 0.52 -0.04 0.21 0.00 0.00 0.00 175.10 175.97 3kg1 s ASN 18 N 0.88 2.22 -0.15 3.32 3.84 -0.41 -0.59 114.94 124.05 3kg1 s ASN 18 Ca -0.07 -0.36 -0.17 0.00 0.21 0.00 0.00 52.86 52.47 3kg1 s ASN 18 Cb -0.15 -0.72 -0.04 0.00 -0.55 0.00 0.00 41.25 39.78 3kg1 s ASN 18 CO -0.02 -0.17 0.43 -0.13 -2.79 0.00 0.00 177.10 174.42 3kg1 s ARG 19 N 1.78 4.27 -0.04 0.43 0.52 0.13 -1.12 118.95 124.92 3kg1 s ARG 19 Ca 0.04 0.32 0.07 0.00 -0.52 0.00 0.00 55.73 55.64 3kg1 s ARG 19 Cb -0.13 -3.47 -0.02 0.00 0.52 0.00 0.00 34.95 31.85 3kg1 s ARG 19 CO -0.07 0.10 -0.24 -0.06 0.02 0.00 0.00 175.30 175.05 3kg1 s PHE 20 N 0.85 2.42 -0.22 -0.53 0.40 0.27 -1.70 117.98 119.46 3kg1 s PHE 20 Ca 0.22 -0.50 -0.06 0.00 -0.60 0.00 0.00 56.93 55.99 3kg1 s PHE 20 Cb -0.15 -1.55 -0.03 0.00 0.51 0.00 0.00 43.02 41.81 3kg1 s PHE 20 CO 0.08 -0.07 0.04 0.99 0.70 0.00 0.00 175.22 176.96 3kg1 s THR 21 N -0.47 4.15 -0.24 0.64 2.01 -0.72 -1.52 115.64 119.49 3kg1 s THR 21 Ca 0.06 -0.24 -0.15 0.00 0.31 0.00 0.00 61.69 61.67 3kg1 s THR 21 Cb -0.11 -2.91 -0.04 0.00 0.01 0.00 0.00 72.50 69.45 3kg1 s THR 21 CO 0.01 0.39 0.36 -0.69 -0.69 0.00 0.00 174.62 173.99 3kg1 s VAL 22 N 1.29 5.21 -0.07 3.82 1.01 0.10 -1.52 120.40 130.24 3kg1 s VAL 22 Ca 0.04 0.57 0.14 0.00 0.00 0.00 0.00 61.98 62.74 3kg1 s VAL 22 Cb -0.15 -3.68 -0.21 0.00 0.00 0.00 0.00 36.38 32.34 3kg1 s VAL 22 CO 0.02 0.22 0.22 1.41 0.00 0.00 0.00 175.10 176.97 3kg1 n HIS 23 N 4.85 0.00 -1.21 5.22 8.25 -0.56 -4.76 115.22 127.01 3kg1 n HIS 23 Ca -0.09 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.37 3kg1 n HIS 23 Cb 0.51 -0.50 0.00 0.00 1.12 0.00 0.00 29.99 31.12 3kg1 n HIS 23 CO 0.00 0.00 0.00 0.41 0.64 0.00 0.00 176.34 177.39 3kg1 n GLY 24 N 1.83 1.03 3.69 -1.41 0.00 -1.05 -5.01 105.19 104.26 3kg1 n GLY 24 Ca -0.11 -1.88 -0.42 0.00 0.00 0.00 0.00 46.02 43.61 3kg1 n GLY 24 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3kg1 s ALA 25 N -2.79 3.59 0.31 4.61 0.00 -1.26 -4.90 121.76 121.31 3kg1 s ALA 25 Ca 0.00 0.86 0.03 0.00 0.00 0.00 0.00 51.96 52.85 3kg1 s ALA 25 Cb 0.00 -3.60 0.63 0.00 0.00 0.00 0.00 23.12 20.14 3kg1 s ALA 25 CO 0.00 -0.95 1.87 -1.35 0.00 0.00 0.00 175.76 175.34 3kg1 h PRO 26 N 7.93 0.89 -0.78 0.00 0.11 -1.93 -1.72 132.00 136.49 3kg1 h PRO 26 Ca -0.37 -0.05 0.01 0.00 0.11 0.00 0.00 66.00 65.69 3kg1 h PRO 26 Cb 1.17 -0.20 -0.04 0.00 0.11 0.00 0.00 31.00 32.05 3kg1 h PRO 26 CO 0.91 0.59 0.51 0.00 -0.21 0.00 0.00 178.00 179.79 3kg1 h ALA 27 N 1.55 0.99 -0.09 -0.75 0.00 -1.95 -0.31 119.26 118.69 3kg1 h ALA 27 Ca 0.44 -0.06 -0.21 0.00 0.00 0.00 0.00 54.91 55.09 3kg1 h ALA 27 Cb 0.45 -0.32 0.00 0.00 0.00 0.00 0.00 17.79 17.93 3kg1 h ALA 27 CO -0.20 0.42 -0.78 1.49 0.00 0.00 0.00 179.25 180.17 3kg1 h GLU 28 N 1.06 0.54 -0.13 0.00 4.57 -1.84 -2.33 114.58 116.46 3kg1 h GLU 28 Ca 0.28 -0.46 0.04 0.00 -1.18 0.00 0.00 59.36 58.04 3kg1 h GLU 28 Cb -0.11 0.10 -0.04 0.00 -0.16 0.00 0.00 28.75 28.55 3kg1 h GLU 28 CO -0.06 1.09 -0.11 0.35 -1.18 0.00 0.00 179.01 179.10 3kg1 h PHE 29 N 0.36 -0.27 -0.52 0.92 3.57 -1.01 -1.19 116.94 118.80 3kg1 h PHE 29 Ca -0.05 0.02 0.04 0.00 3.53 0.00 0.00 57.97 61.51 3kg1 h PHE 29 Cb 1.39 0.14 -0.04 0.00 2.79 0.00 0.00 35.95 40.22 3kg1 h PHE 29 CO 0.06 -0.16 0.28 0.93 -2.23 0.00 0.00 178.31 177.19 3kg1 h GLU 30 N -0.12 0.54 0.10 1.11 5.08 -0.95 -0.26 114.58 120.07 3kg1 h GLU 30 Ca 0.08 -0.03 -0.00 0.00 -1.00 0.00 0.00 59.36 58.41 3kg1 h GLU 30 Cb 0.25 -0.12 0.00 0.00 0.50 0.00 0.00 28.75 29.38 3kg1 h GLU 30 CO -0.20 0.35 -0.05 1.03 -1.00 0.00 0.00 179.01 179.14 3kg1 h SER 31 N 0.55 -0.11 -0.65 1.42 0.87 -1.29 -0.30 113.55 114.04 3kg1 h SER 31 Ca 0.22 -0.03 0.11 0.00 -1.23 0.00 0.00 61.79 60.86 3kg1 h SER 31 Cb 0.09 0.03 -0.08 0.00 -0.44 0.00 0.00 62.40 62.00 3kg1 h SER 31 CO -0.13 -0.05 0.24 0.58 -0.53 0.00 0.00 176.83 176.95 3kg1 h VAL 32 N -0.17 0.74 -0.96 2.23 2.07 -1.11 -2.20 116.25 116.86 3kg1 h VAL 32 Ca -0.01 -0.14 0.00 0.00 0.82 0.00 0.00 66.70 67.36 3kg1 h VAL 32 Cb 0.13 0.28 -0.05 0.00 -1.52 0.00 0.00 31.29 30.14 3kg1 h VAL 32 CO 0.02 0.08 0.61 0.15 0.02 0.00 0.00 177.57 178.45 3kg1 h PHE 33 N 0.42 1.24 -0.66 1.57 3.57 -0.48 -1.40 116.94 121.19 3kg1 h PHE 33 Ca 0.33 0.01 -0.00 0.00 3.53 0.00 0.00 57.97 61.85 3kg1 h PHE 33 Cb 0.44 -0.41 -0.03 0.00 2.79 0.00 0.00 35.95 38.73 3kg1 h PHE 33 CO -0.17 0.80 0.41 0.00 -2.23 0.00 0.00 178.31 177.12 3kg1 h ALA 34 N 1.36 0.84 -0.32 2.41 0.00 -0.46 0.28 119.26 123.37 3kg1 h ALA 34 Ca 0.35 -0.07 -0.01 0.00 0.00 0.00 0.00 54.91 55.18 3kg1 h ALA 34 Cb -0.11 -0.27 -0.01 0.00 0.00 0.00 0.00 17.79 17.40 3kg1 h ALA 34 CO -0.07 0.30 0.17 0.00 0.00 0.00 0.00 179.25 179.65 3kg1 h ARG 35 N 0.89 0.44 -0.59 0.00 3.08 -1.20 -1.52 114.38 115.48 3kg1 h ARG 35 Ca 0.24 -0.05 0.03 0.00 0.07 0.00 0.00 59.98 60.27 3kg1 h ARG 35 Cb -0.05 -0.09 -0.04 0.00 0.08 0.00 0.00 29.97 29.88 3kg1 h ARG 35 CO -0.05 0.37 0.36 1.15 -1.07 0.00 0.00 179.97 180.73 3kg1 h THR 36 N 0.39 1.06 -0.48 2.04 2.02 -0.55 0.40 112.91 117.79 3kg1 h THR 36 Ca 0.11 -0.24 0.00 0.00 0.77 0.00 0.00 66.41 67.05 3kg1 h THR 36 Cb 0.06 0.30 -0.02 0.00 -1.74 0.00 0.00 68.15 66.74 3kg1 h THR 36 CO -0.02 0.13 0.31 0.00 0.37 0.00 0.00 175.52 176.31 3kg1 h ALA 37 N 1.26 0.61 -0.83 6.16 0.00 -0.39 -1.44 119.26 124.64 3kg1 h ALA 37 Ca 0.24 -0.04 0.06 0.00 0.00 0.00 0.00 54.91 55.17 3kg1 h ALA 37 Cb 0.03 -0.20 -0.05 0.00 0.00 0.00 0.00 17.79 17.57 3kg1 h ALA 37 CO -0.10 0.07 0.54 0.00 0.00 0.00 0.00 179.25 179.76 3kg1 h ALA 38 N 1.17 1.58 -0.07 0.00 0.00 -0.19 0.13 119.26 121.87 3kg1 h ALA 38 Ca 0.18 -0.02 -0.02 0.00 0.00 0.00 0.00 54.91 55.04 3kg1 h ALA 38 Cb -0.06 -0.24 -0.00 0.00 0.00 0.00 0.00 17.79 17.49 3kg1 h ALA 38 CO -0.04 0.30 -0.03 0.35 0.00 0.00 0.00 179.25 179.83 3kg1 h PHE 39 N 0.93 0.17 -1.00 0.00 3.04 -0.53 -2.94 116.94 116.61 3kg1 h PHE 39 Ca 0.35 -0.04 0.19 0.00 3.98 0.00 0.00 57.97 62.45 3kg1 h PHE 39 Cb 0.20 -0.04 -0.10 0.00 2.56 0.00 0.00 35.95 38.57 3kg1 h PHE 39 CO -0.00 0.51 0.61 0.74 -2.02 0.00 0.00 178.31 178.16 3kg1 h PHE 40 N -0.23 1.02 0.00 0.41 0.04 -0.77 -2.28 116.94 115.14 3kg1 h PHE 40 Ca 0.02 0.03 -0.02 0.00 2.80 0.00 0.00 57.97 60.80 3kg1 h PHE 40 Cb 0.47 -0.31 -0.00 0.00 2.20 0.00 0.00 35.95 38.31 3kg1 h PHE 40 CO 0.07 0.24 -0.10 0.00 -0.60 0.00 0.00 178.31 177.92 3kg1 h ALA 41 N 1.64 1.52 -0.06 2.45 0.00 -0.58 -1.28 119.26 122.95 3kg1 h ALA 41 Ca 0.57 -0.09 0.00 0.00 0.00 0.00 0.00 54.91 55.39 3kg1 h ALA 41 Cb 0.91 -0.02 0.00 0.00 0.00 0.00 0.00 17.79 18.69 3kg1 h ALA 41 CO -0.35 0.12 0.00 0.54 0.00 0.00 0.00 179.25 179.56 3kg1 n ARG 42 N -3.96 1.48 -3.48 0.00 1.74 -0.86 -4.92 116.66 106.66 3kg1 n ARG 42 Ca -0.02 -0.70 -0.38 0.00 -0.77 0.00 0.00 57.85 55.97 3kg1 n ARG 42 Cb 0.19 -1.43 -0.06 0.00 -1.02 0.00 0.00 32.46 30.14 3kg1 n ARG 42 CO 0.00 0.00 0.00 -0.65 -1.52 0.00 0.00 177.63 175.46 3kg1 s GLN 43 N -1.93 3.94 0.32 5.56 -1.52 -0.48 -5.04 119.66 120.50 3kg1 s GLN 43 Ca 0.36 0.43 -0.29 0.00 -1.95 0.00 0.00 55.36 53.91 3kg1 s GLN 43 Cb 0.19 -3.23 -0.12 0.00 -0.22 0.00 0.00 33.01 29.63 3kg1 s GLN 43 CO 0.30 0.68 1.38 -2.30 -0.25 0.00 0.00 175.29 175.09 3kg1 n PRO 44 N 1.86 2.25 -0.90 2.91 -0.02 -1.26 -2.51 135.00 137.32 3kg1 n PRO 44 Ca -0.14 0.79 0.00 0.00 -2.02 0.00 0.00 63.50 62.14 3kg1 n PRO 44 Cb 0.52 -2.43 0.00 0.00 -0.02 0.00 0.00 33.50 31.57 3kg1 n PRO 44 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3kg1 n GLY 45 N 1.18 0.63 3.68 -1.23 0.00 -1.26 -4.84 105.19 103.35 3kg1 n GLY 45 Ca 0.06 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.66 3kg1 n GLY 45 CO 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 173.32 173.20 3kg1 s PHE 46 N -2.38 2.79 -0.08 1.61 5.36 -1.04 -0.94 117.98 123.29 3kg1 s PHE 46 Ca 0.00 0.85 -0.07 0.00 -0.96 0.00 0.00 56.93 56.75 3kg1 s PHE 46 Cb 0.00 -3.61 -0.02 0.00 -0.34 0.00 0.00 43.02 39.04 3kg1 s PHE 46 CO 0.00 -2.24 -0.14 0.28 -1.46 0.00 0.00 175.22 171.66 3kg1 n VAL 47 N 4.96 0.72 -3.81 3.12 0.31 -0.36 -4.93 118.33 118.34 3kg1 n VAL 47 Ca 0.13 0.34 -0.09 0.00 -0.01 0.00 0.00 64.34 64.71 3kg1 n VAL 47 Cb 0.44 -1.93 -0.04 0.00 -0.91 0.00 0.00 33.84 31.41 3kg1 n VAL 47 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 3kg1 s ARG 48 N -1.82 1.52 -0.12 5.55 1.70 -1.19 -4.98 118.95 119.60 3kg1 s ARG 48 Ca -0.12 -0.96 -0.08 0.00 -0.47 0.00 0.00 55.73 54.09 3kg1 s ARG 48 Cb 0.02 0.54 0.04 0.00 -0.57 0.00 0.00 34.95 34.97 3kg1 s ARG 48 CO 0.17 -0.66 0.31 -1.58 -1.08 0.00 0.00 175.30 172.46 3kg1 s HIS 49 N -3.91 -0.39 -0.01 5.89 5.65 -1.26 -0.83 115.29 120.42 3kg1 s HIS 49 Ca 0.12 0.91 0.04 0.00 0.25 0.00 0.00 55.06 56.38 3kg1 s HIS 49 Cb -0.02 0.12 -0.01 0.00 -1.18 0.00 0.00 32.58 31.49 3kg1 s HIS 49 CO 0.02 -0.22 -0.13 0.99 -0.65 0.00 0.00 174.74 174.75 3kg1 s THR 50 N 0.79 1.03 -0.24 0.89 2.01 -0.33 -5.01 115.64 114.78 3kg1 s THR 50 Ca -0.05 -0.55 -0.05 0.00 0.31 0.00 0.00 61.69 61.35 3kg1 s THR 50 Cb -0.06 -0.86 -0.00 0.00 0.01 0.00 0.00 72.50 71.58 3kg1 s THR 50 CO -0.05 0.29 -0.01 -0.22 -0.69 0.00 0.00 174.62 173.94 3kg1 s LEU 51 N -0.26 3.16 0.07 4.42 2.96 -1.26 -1.37 118.68 126.39 3kg1 s LEU 51 Ca 0.04 -0.47 0.03 0.00 -0.22 0.00 0.00 54.13 53.50 3kg1 s LEU 51 Cb -0.05 -1.78 -0.04 0.00 0.50 0.00 0.00 46.19 44.82 3kg1 s LEU 51 CO -0.00 -0.06 0.07 -0.76 -1.32 0.00 0.00 176.35 174.27 3kg1 s LEU 52 N 1.48 3.76 -0.04 -0.68 1.43 0.50 -4.98 118.68 120.15 3kg1 s LEU 52 Ca 0.05 -0.01 0.04 0.00 -1.03 0.00 0.00 54.13 53.18 3kg1 s LEU 52 Cb -0.15 -2.40 -0.00 0.00 0.03 0.00 0.00 46.19 43.67 3kg1 s LEU 52 CO -0.02 0.19 -0.16 -0.60 0.23 0.00 0.00 176.35 175.99 3kg1 s ARG 53 N -2.25 1.71 0.38 1.70 3.52 -1.26 -1.35 118.95 121.39 3kg1 s ARG 53 Ca 0.28 -0.58 -0.27 0.00 -0.13 0.00 0.00 55.73 55.03 3kg1 s ARG 53 Cb -0.12 -1.49 -0.09 0.00 -1.56 0.00 0.00 34.95 31.69 3kg1 s ARG 53 CO 0.20 0.23 1.27 -2.00 -0.81 0.00 0.00 175.30 174.19 3kg1 s GLU 54 N 0.05 4.13 0.16 5.12 2.12 -0.10 -4.95 118.70 125.23 3kg1 s GLU 54 Ca -0.04 2.09 -0.30 0.00 0.36 0.00 0.00 54.97 57.09 3kg1 s GLU 54 Cb -0.11 -2.85 -0.07 0.00 0.26 0.00 0.00 34.13 31.35 3kg1 s GLU 54 CO 0.02 -0.34 1.14 1.03 -0.54 0.00 0.00 175.26 176.57 3kg1 s ARG 55 N -2.09 4.54 -1.00 4.30 0.52 -1.26 -2.89 118.95 121.07 3kg1 s ARG 55 Ca 0.54 1.77 0.00 0.00 -0.52 0.00 0.00 55.73 57.52 3kg1 s ARG 55 Cb -0.37 -3.28 0.00 0.00 0.52 0.00 0.00 34.95 31.82 3kg1 s ARG 55 CO 0.48 -0.02 0.00 -0.25 0.02 0.00 0.00 175.30 175.53 3kg1 n ASP 56 N 2.64 -5.19 -4.20 0.23 10.43 -1.26 -4.98 116.55 114.22 3kg1 n ASP 56 Ca 0.04 0.23 -0.30 0.00 2.57 0.00 0.00 54.79 57.34 3kg1 n ASP 56 Cb 0.46 -3.52 -0.17 0.00 1.84 0.00 0.00 41.12 39.73 3kg1 n ASP 56 CO 0.00 0.00 0.00 -0.54 -1.07 0.00 0.00 177.20 175.59 3kg1 s LYS 57 N -2.63 2.47 0.00 -1.24 1.02 -1.14 -5.04 119.74 113.18 3kg1 s LYS 57 Ca 0.00 -0.79 0.26 0.00 0.02 0.00 0.00 55.97 55.47 3kg1 s LYS 57 Cb 0.00 -2.00 0.73 0.00 -0.52 0.00 0.00 37.83 36.04 3kg1 s LYS 57 CO 0.00 0.25 1.57 -0.40 -0.92 0.00 0.00 175.35 175.85 3kg1 n ASP 58 N 3.26 0.49 0.00 2.83 5.75 -1.26 -4.48 116.55 123.14 3kg1 n ASP 58 Ca -0.19 -0.26 0.00 0.00 -0.01 0.00 0.00 54.79 54.34 3kg1 n ASP 58 Cb 0.52 0.08 0.00 0.00 -1.03 0.00 0.00 41.12 40.69 3kg1 n ASP 58 CO 0.00 0.00 0.00 -0.46 -0.11 0.00 0.00 177.20 176.63 3kg1 n ASN 59 N -1.32 1.18 -4.23 -1.12 6.94 -1.26 -4.80 115.26 110.64 3kg1 n ASN 59 Ca 0.08 -1.35 -0.35 0.00 -0.02 0.00 0.00 54.58 52.94 3kg1 n ASN 59 Cb 0.33 0.00 -0.14 0.00 -2.36 0.00 0.00 39.78 37.61 3kg1 n ASN 59 CO 0.00 0.00 0.00 -0.55 -1.03 0.00 0.00 177.26 175.68 3kg1 s SER 60 N -0.35 4.25 0.10 0.53 0.15 -1.26 0.01 113.70 117.12 3kg1 s SER 60 Ca 0.00 -0.70 0.06 0.00 0.70 0.00 0.00 55.95 56.01 3kg1 s SER 60 Cb 0.00 -1.68 -0.03 0.00 -1.71 0.00 0.00 66.02 62.59 3kg1 s SER 60 CO 0.00 -0.09 -0.15 -0.31 1.20 0.00 0.00 173.24 173.89 3kg1 s TYR 61 N 1.38 1.40 -0.06 3.44 1.51 -0.58 -0.93 117.35 123.51 3kg1 s TYR 61 Ca 0.03 -0.49 0.02 0.00 -1.01 0.00 0.00 57.07 55.62 3kg1 s TYR 61 Cb -0.16 -0.76 0.01 0.00 -0.11 0.00 0.00 41.96 40.95 3kg1 s TYR 61 CO -0.04 0.12 -0.11 0.08 -1.11 0.00 0.00 175.55 174.48 3kg1 s VAL 62 N -1.58 1.08 -0.14 0.71 1.01 -0.45 -0.56 120.40 120.47 3kg1 s VAL 62 Ca 0.04 -0.45 -0.01 0.00 0.00 0.00 0.00 61.98 61.56 3kg1 s VAL 62 Cb -0.08 -1.00 -0.02 0.00 0.00 0.00 0.00 36.38 35.28 3kg1 s VAL 62 CO 0.03 0.34 -0.10 0.00 0.00 0.00 0.00 175.10 175.37 3kg1 s ALA 63 N 0.71 2.73 -0.20 5.51 0.00 -0.28 -0.37 121.76 129.87 3kg1 s ALA 63 Ca -0.14 -0.87 0.01 0.00 0.00 0.00 0.00 51.96 50.97 3kg1 s ALA 63 Cb -0.16 -1.31 0.03 0.00 0.00 0.00 0.00 23.12 21.69 3kg1 s ALA 63 CO 0.03 0.25 -0.16 0.42 0.00 0.00 0.00 175.76 176.29 3kg1 s ILE 64 N 0.33 2.01 -0.09 0.00 1.01 -0.47 -1.28 121.20 122.71 3kg1 s ILE 64 Ca -0.09 -1.10 0.03 0.00 0.00 0.00 0.00 60.65 59.49 3kg1 s ILE 64 Cb -0.15 -1.92 0.01 0.00 0.01 0.00 0.00 42.46 40.40 3kg1 s ILE 64 CO 0.05 0.35 -0.18 0.00 0.00 0.00 0.00 174.94 175.17 3kg1 s ALA 65 N 1.27 1.70 -0.11 9.38 0.00 -0.32 -1.18 121.76 132.49 3kg1 s ALA 65 Ca 0.01 -0.69 -0.02 0.00 0.00 0.00 0.00 51.96 51.26 3kg1 s ALA 65 Cb -0.15 -0.70 -0.03 0.00 0.00 0.00 0.00 23.12 22.24 3kg1 s ALA 65 CO -0.10 0.16 -0.04 0.08 0.00 0.00 0.00 175.76 175.86 3kg1 s VAL 66 N 0.57 3.94 0.04 0.00 1.01 -0.01 -0.50 120.40 125.45 3kg1 s VAL 66 Ca -0.15 -0.37 0.04 0.00 0.00 0.00 0.00 61.98 61.50 3kg1 s VAL 66 Cb -0.17 -2.67 -0.02 0.00 0.00 0.00 0.00 36.38 33.52 3kg1 s VAL 66 CO 0.05 0.55 -0.12 0.26 0.00 0.00 0.00 175.10 175.84 3kg1 s TRP 67 N -0.30 1.05 0.45 5.22 0.52 0.12 -1.22 118.94 124.77 3kg1 s TRP 67 Ca 0.05 -0.39 0.13 0.00 0.02 0.00 0.00 56.10 55.92 3kg1 s TRP 67 Cb -0.12 -0.62 1.01 0.00 -1.15 0.00 0.00 33.47 32.59 3kg1 s TRP 67 CO 0.02 0.01 2.02 1.79 0.02 0.00 0.00 176.95 180.82 3kg1 h THR 68 N 4.50 1.10 -3.16 2.01 1.35 -1.33 -1.14 112.91 116.24 3kg1 h THR 68 Ca -0.37 -0.46 0.01 0.00 -0.55 0.00 0.00 66.41 65.03 3kg1 h THR 68 Cb 1.19 1.15 -0.04 0.00 -1.73 0.00 0.00 68.15 68.71 3kg1 h THR 68 CO 0.43 0.14 0.17 1.51 -0.25 0.00 0.00 175.52 177.52 3kg1 s ASP 69 N -6.97 -0.09 0.22 5.36 3.84 -1.26 -3.36 116.67 114.42 3kg1 s ASP 69 Ca -0.05 -0.87 -0.09 0.00 -0.00 0.00 0.00 52.55 51.55 3kg1 s ASP 69 Cb 0.16 0.74 0.22 0.00 -1.38 0.00 0.00 42.92 42.66 3kg1 s ASP 69 CO 0.70 -1.42 1.86 -0.74 -0.00 0.00 0.00 175.17 175.57 3kg1 h HIS 70 N 2.04 0.92 -0.82 2.11 -0.00 -1.75 -2.86 115.15 114.79 3kg1 h HIS 70 Ca -0.25 0.02 -0.02 0.00 -0.00 0.00 0.00 60.37 60.13 3kg1 h HIS 70 Cb 1.25 -0.30 -0.04 0.00 -0.00 0.00 0.00 27.41 28.32 3kg1 h HIS 70 CO 0.77 0.53 0.42 -0.44 -0.00 0.00 0.00 177.93 179.21 3kg1 h ASP 71 N 0.96 1.06 -0.71 3.26 3.32 -1.96 -0.94 116.42 121.41 3kg1 h ASP 71 Ca 0.31 -0.12 -0.04 0.00 0.02 0.00 0.00 57.03 57.20 3kg1 h ASP 71 Cb 0.01 -0.27 -0.03 0.00 0.22 0.00 0.00 39.33 39.25 3kg1 h ASP 71 CO -0.11 0.88 0.29 0.00 -1.72 0.00 0.00 179.24 178.57 3kg1 h ALA 72 N 1.22 0.92 0.21 3.45 0.00 -1.87 -1.30 119.26 121.89 3kg1 h ALA 72 Ca 0.29 -0.18 -0.01 0.00 0.00 0.00 0.00 54.91 55.00 3kg1 h ALA 72 Cb 0.08 -0.28 0.00 0.00 0.00 0.00 0.00 17.79 17.59 3kg1 h ALA 72 CO -0.04 0.54 -0.10 0.35 0.00 0.00 0.00 179.25 180.00 3kg1 h PHE 73 N 1.01 -0.26 -0.88 0.00 3.57 -1.31 -1.68 116.94 117.39 3kg1 h PHE 73 Ca 0.24 -0.01 0.05 0.00 3.53 0.00 0.00 57.97 61.78 3kg1 h PHE 73 Cb 0.21 0.09 -0.05 0.00 2.79 0.00 0.00 35.95 38.98 3kg1 h PHE 73 CO 0.02 -0.09 0.58 0.00 -2.23 0.00 0.00 178.31 176.58 3kg1 h ARG 74 N -0.38 1.02 0.00 1.11 3.08 -1.06 -2.10 114.38 116.05 3kg1 h ARG 74 Ca -0.03 -0.06 -0.13 0.00 0.07 0.00 0.00 59.98 59.83 3kg1 h ARG 74 Cb 0.29 -0.23 -0.02 0.00 0.08 0.00 0.00 29.97 30.09 3kg1 h ARG 74 CO 0.05 0.67 -0.60 0.00 -1.07 0.00 0.00 179.97 179.02 3kg1 h ARG 75 N 1.05 0.00 0.42 0.04 3.08 -1.12 -2.04 114.38 115.82 3kg1 h ARG 75 Ca 0.36 0.00 -0.02 0.00 0.07 0.00 0.00 59.98 60.39 3kg1 h ARG 75 Cb 0.11 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.17 3kg1 h ARG 75 CO -0.12 0.60 -0.20 0.00 -1.07 0.00 0.00 179.97 179.17 3kg1 h ALA 76 N 1.40 -0.57 -0.20 0.04 0.00 -0.64 -3.00 119.26 116.31 3kg1 h ALA 76 Ca -0.01 -0.15 0.06 0.00 0.00 0.00 0.00 54.91 54.81 3kg1 h ALA 76 Cb 1.07 0.22 -0.01 0.00 0.00 0.00 0.00 17.79 19.07 3kg1 h ALA 76 CO 0.08 -0.77 0.18 -0.07 0.00 0.00 0.00 179.25 178.67 3kg1 h LEU 77 N -0.67 0.00 -0.05 0.00 3.38 -1.37 -2.35 115.31 114.25 3kg1 h LEU 77 Ca -0.06 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.91 3kg1 h LEU 77 Cb 0.49 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.24 3kg1 h LEU 77 CO 0.10 0.00 -0.12 0.00 0.09 0.00 0.00 178.44 178.50 3kg1 n ALA 78 N -2.42 2.68 -1.76 1.53 0.00 -0.78 -4.88 120.51 114.89 3kg1 n ALA 78 Ca 0.02 -0.19 -0.40 0.00 0.00 0.00 0.00 53.44 52.86 3kg1 n ALA 78 Cb 0.31 -1.38 -0.04 0.00 0.00 0.00 0.00 19.45 18.35 3kg1 n ALA 78 CO 0.00 0.00 0.00 -0.65 0.00 0.00 0.00 177.50 176.85 3kg1 s GLN 79 N -2.82 4.57 0.31 0.00 -1.52 -0.89 -4.92 119.66 114.39 3kg1 s GLN 79 Ca 0.19 1.87 0.05 0.00 -1.95 0.00 0.00 55.36 55.52 3kg1 s GLN 79 Cb 0.19 -3.14 0.69 0.00 -0.22 0.00 0.00 33.01 30.53 3kg1 s GLN 79 CO 0.54 0.13 1.82 -1.35 -0.25 0.00 0.00 175.29 176.18 3kg1 h PRO 80 N 3.69 0.81 0.00 2.91 0.11 -1.92 -1.17 132.00 136.44 3kg1 h PRO 80 Ca -0.47 -0.05 0.00 0.00 0.11 0.00 0.00 66.00 65.59 3kg1 h PRO 80 Cb 1.21 -0.18 0.00 0.00 0.11 0.00 0.00 31.00 32.14 3kg1 h PRO 80 CO 0.66 0.54 0.00 0.41 -0.21 0.00 0.00 178.00 179.40 3kg1 n GLY 81 N -1.36 -1.08 0.21 -0.55 0.00 -1.26 -1.72 105.19 99.43 3kg1 n GLY 81 Ca 0.20 0.10 -0.05 0.00 0.00 0.00 0.00 46.02 46.28 3kg1 n GLY 81 CO 0.00 0.00 0.00 -2.75 0.00 0.00 0.00 173.32 170.57 3kg1 h PHE 82 N 0.00 0.49 -0.75 1.61 3.57 -1.50 -3.38 116.94 116.98 3kg1 h PHE 82 Ca 0.00 -0.13 0.17 0.00 3.53 0.00 0.00 57.97 61.53 3kg1 h PHE 82 Cb 0.22 -0.11 -0.13 0.00 2.79 0.00 0.00 35.95 38.73 3kg1 h PHE 82 CO 0.00 0.75 0.01 -0.07 -2.23 0.00 0.00 178.31 176.78 3kg1 h LEU 83 N 0.34 -0.32 -1.43 0.59 3.38 -1.46 -0.23 115.31 116.17 3kg1 h LEU 83 Ca 0.03 0.19 -0.05 0.00 0.09 0.00 0.00 57.88 58.14 3kg1 h LEU 83 Cb 0.85 0.33 -0.01 0.00 0.09 0.00 0.00 40.66 41.93 3kg1 h LEU 83 CO 0.07 -0.17 -0.22 -0.65 0.09 0.00 0.00 178.44 177.56 3kg1 h PRO 84 N 0.11 0.10 -0.01 1.13 0.11 -1.79 -1.48 132.00 130.17 3kg1 h PRO 84 Ca 0.41 -0.03 -0.25 0.00 0.11 0.00 0.00 66.00 66.24 3kg1 h PRO 84 Cb 0.72 -0.01 0.02 0.00 0.11 0.00 0.00 31.00 31.83 3kg1 h PRO 84 CO -0.65 0.32 -1.00 0.45 -0.21 0.00 0.00 178.00 176.91 3kg1 h HIS 85 N 0.09 0.93 -0.63 0.65 3.86 -1.30 -1.93 115.15 116.82 3kg1 h HIS 85 Ca 0.02 -0.50 -0.05 0.00 -1.16 0.00 0.00 60.37 58.68 3kg1 h HIS 85 Cb 0.44 -0.11 -0.03 0.00 1.06 0.00 0.00 27.41 28.78 3kg1 h HIS 85 CO 0.00 1.33 0.20 0.00 0.86 0.00 0.00 177.93 180.33 3kg1 h ALA 86 N 0.51 0.83 -0.16 2.45 0.00 -1.21 -2.71 119.26 118.96 3kg1 h ALA 86 Ca -0.11 -0.21 0.00 0.00 0.00 0.00 0.00 54.91 54.59 3kg1 h ALA 86 Cb 1.65 -0.25 -0.01 0.00 0.00 0.00 0.00 17.79 19.18 3kg1 h ALA 86 CO 0.19 0.50 0.10 1.15 0.00 0.00 0.00 179.25 181.19 3kg1 h THR 87 N 0.91 1.06 -0.30 0.00 2.02 -1.29 -0.58 112.91 114.74 3kg1 h THR 87 Ca 0.21 -0.14 0.02 0.00 0.77 0.00 0.00 66.41 67.27 3kg1 h THR 87 Cb 0.29 0.86 -0.03 0.00 -1.74 0.00 0.00 68.15 67.53 3kg1 h THR 87 CO -0.01 0.06 0.13 0.00 0.37 0.00 0.00 175.52 176.07 3kg1 h ALA 88 N 1.04 0.36 -0.48 6.16 0.00 -1.36 -2.53 119.26 122.44 3kg1 h ALA 88 Ca 0.06 0.02 -0.12 0.00 0.00 0.00 0.00 54.91 54.87 3kg1 h ALA 88 Cb 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 17.79 17.76 3kg1 h ALA 88 CO -0.01 -0.26 -0.16 -0.07 0.00 0.00 0.00 179.25 178.75 3kg1 h LEU 89 N 0.28 0.94 -1.38 0.00 3.38 -1.42 -3.11 115.31 114.01 3kg1 h LEU 89 Ca 0.13 -0.32 -0.06 0.00 0.09 0.00 0.00 57.88 57.71 3kg1 h LEU 89 Cb 0.07 -0.26 -0.01 0.00 0.09 0.00 0.00 40.66 40.55 3kg1 h LEU 89 CO -0.11 1.09 -0.22 0.03 0.09 0.00 0.00 178.44 179.32 3kg1 h ARG 90 N 0.82 0.13 0.00 1.13 2.47 -0.97 -1.42 114.38 116.54 3kg1 h ARG 90 Ca 0.12 -0.04 -0.05 0.00 -1.26 0.00 0.00 59.98 58.75 3kg1 h ARG 90 Cb 0.71 -0.02 -0.01 0.00 -1.65 0.00 0.00 29.97 29.00 3kg1 h ARG 90 CO 0.05 0.35 -0.26 0.00 0.56 0.00 0.00 179.97 180.68 3kg1 h ALA 91 N 1.65 1.16 0.00 0.04 0.00 -1.39 -3.34 119.26 117.39 3kg1 h ALA 91 Ca 0.02 -0.24 -0.23 0.00 0.00 0.00 0.00 54.91 54.47 3kg1 h ALA 91 Cb 0.47 -0.04 -0.04 0.00 0.00 0.00 0.00 17.79 18.17 3kg1 h ALA 91 CO 0.03 0.33 -2.24 1.28 0.00 0.00 0.00 179.25 178.65 3kg1 n LEU 92 N -3.64 0.00 -4.00 0.00 4.77 -0.71 -4.85 117.00 108.57 3kg1 n LEU 92 Ca -0.01 0.00 -0.08 0.00 -0.03 0.00 0.00 56.01 55.89 3kg1 n LEU 92 Cb 0.39 0.31 -0.09 0.00 -2.33 0.00 0.00 43.42 41.69 3kg1 n LEU 92 CO 0.34 0.31 -0.27 -0.94 -1.33 0.00 0.00 177.39 175.51 3kg1 s SER 93 N -5.11 0.33 0.24 -1.43 1.04 -0.62 -1.50 113.70 106.64 3kg1 s SER 93 Ca -0.09 -0.80 0.06 0.00 0.48 0.00 0.00 55.95 55.60 3kg1 s SER 93 Cb 0.09 0.24 -0.03 0.00 0.10 0.00 0.00 66.02 66.41 3kg1 s SER 93 CO 0.86 -0.60 0.26 0.42 0.98 0.00 0.00 173.24 175.16 3kg1 s THR 94 N -3.53 4.82 -0.12 2.02 -4.23 -0.57 -4.68 115.64 109.35 3kg1 s THR 94 Ca 0.03 -1.18 -0.30 0.00 -1.18 0.00 0.00 61.69 59.06 3kg1 s THR 94 Cb 0.05 -3.60 0.08 0.00 1.34 0.00 0.00 72.50 70.37 3kg1 s THR 94 CO -0.09 -0.31 0.77 -0.94 -0.54 0.00 0.00 174.62 173.51 3kg1 s SER 95 N -3.82 -0.60 -0.01 3.99 1.04 -1.26 -1.75 113.70 111.29 3kg1 s SER 95 Ca 0.33 0.77 0.02 0.00 0.48 0.00 0.00 55.95 57.55 3kg1 s SER 95 Cb -0.09 0.64 -0.00 0.00 0.10 0.00 0.00 66.02 66.68 3kg1 s SER 95 CO 0.27 -0.48 -0.06 -1.61 0.98 0.00 0.00 173.24 172.34 3kg1 s GLU 96 N -0.87 0.52 0.20 4.02 2.02 -0.69 -4.97 118.70 118.92 3kg1 s GLU 96 Ca -0.07 -0.20 0.02 0.00 0.02 0.00 0.00 54.97 54.74 3kg1 s GLU 96 Cb -0.01 -0.51 -0.05 0.00 0.10 0.00 0.00 34.13 33.66 3kg1 s GLU 96 CO 0.06 0.11 0.01 -3.38 0.02 0.00 0.00 175.26 172.08 3kg1 s HIS 97 N -0.03 1.36 0.09 1.61 -3.43 -1.26 0.18 115.29 113.81 3kg1 s HIS 97 Ca 0.01 -1.00 -0.12 0.00 -0.80 0.00 0.00 55.06 53.15 3kg1 s HIS 97 Cb -0.04 -0.78 0.01 0.00 -1.43 0.00 0.00 32.58 30.35 3kg1 s HIS 97 CO -0.00 -0.16 0.28 0.20 -2.00 0.00 0.00 174.74 173.06 3kg1 s GLY 98 N -3.23 -0.07 -0.20 -1.38 0.00 0.25 -4.99 107.32 97.70 3kg1 s GLY 98 Ca 0.27 -0.28 -0.03 0.00 0.00 0.00 0.00 44.72 44.68 3kg1 s GLY 98 CO 0.06 -0.50 -0.06 -2.27 0.00 0.00 0.00 173.10 170.34 3kg1 s LEU 99 N -2.61 2.90 0.31 0.66 2.96 -1.26 -1.64 118.68 119.99 3kg1 s LEU 99 Ca 0.01 -0.35 0.07 0.00 -0.22 0.00 0.00 54.13 53.64 3kg1 s LEU 99 Cb 0.02 -1.72 -0.06 0.00 0.50 0.00 0.00 46.19 44.93 3kg1 s LEU 99 CO -0.09 0.04 -0.04 -0.36 -1.32 0.00 0.00 176.35 174.58 3kg1 s PHE 100 N 1.13 2.09 -0.05 5.38 0.40 -0.50 -4.98 117.98 121.44 3kg1 s PHE 100 Ca 0.01 -0.71 0.04 0.00 -0.60 0.00 0.00 56.93 55.67 3kg1 s PHE 100 Cb -0.15 -1.25 0.00 0.00 0.51 0.00 0.00 43.02 42.13 3kg1 s PHE 100 CO -0.01 0.30 -0.15 0.99 0.70 0.00 0.00 175.22 177.05 3kg1 s THR 101 N -2.96 1.28 0.02 0.64 2.01 -1.26 -0.55 115.64 114.81 3kg1 s THR 101 Ca 0.32 -0.62 -0.30 0.00 0.31 0.00 0.00 61.69 61.40 3kg1 s THR 101 Cb 0.05 -1.12 -0.05 0.00 0.01 0.00 0.00 72.50 71.40 3kg1 s THR 101 CO 0.14 0.38 1.18 0.00 -0.69 0.00 0.00 174.62 175.63 3kg1 s ALA 102 N 0.19 3.41 -0.23 7.40 0.00 -1.26 -4.95 121.76 126.31 3kg1 s ALA 102 Ca -0.06 0.75 -0.03 0.00 0.00 0.00 0.00 51.96 52.61 3kg1 s ALA 102 Cb -0.12 -3.46 -0.13 0.00 0.00 0.00 0.00 23.12 19.41 3kg1 s ALA 102 CO 0.02 -0.54 -0.24 0.54 0.00 0.00 0.00 175.76 175.55 3kg1 n ARG 103 N 4.38 0.53 -4.20 0.00 5.12 -1.26 -5.04 116.66 116.20 3kg1 n ARG 103 Ca 0.09 0.16 -0.12 0.00 -1.93 0.00 0.00 57.85 56.06 3kg1 n ARG 103 Cb 0.47 -1.41 -0.10 0.00 -1.16 0.00 0.00 32.46 30.26 3kg1 n ARG 103 CO 0.00 0.00 0.00 -0.65 -1.93 0.00 0.00 177.63 175.05 3kg1 s GLN 104 N -2.44 0.92 -0.30 5.56 -1.52 -1.26 -5.15 119.66 115.47 3kg1 s GLN 104 Ca -0.31 -1.39 -0.14 0.00 -1.95 0.00 0.00 55.36 51.57 3kg1 s GLN 104 Cb 0.10 -0.32 0.15 0.00 -0.22 0.00 0.00 33.01 32.71 3kg1 s GLN 104 CO 0.48 -0.01 0.90 0.99 -0.25 0.00 0.00 175.29 177.40 3kg1 s THR 105 N -3.55 -0.46 0.00 -0.19 2.01 -1.26 -5.25 115.64 106.93 3kg1 s THR 105 Ca 0.14 0.00 0.00 0.00 0.31 0.00 0.00 61.69 62.14 3kg1 s THR 105 Cb 0.05 -1.00 0.00 0.00 0.01 0.00 0.00 72.50 71.56 3kg1 s THR 105 CO -0.02 0.00 0.45 0.18 -0.69 0.00 0.00 174.62 174.54