#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kg1 s ASP 12 N 0.00 4.13 0.05 0.00 -0.00 -1.26 -4.98 116.67 114.61 3kg1 s ASP 12 Ca 0.00 -0.24 -0.30 0.00 -0.00 0.00 0.00 52.55 52.01 3kg1 s ASP 12 Cb 0.00 -0.85 -0.09 0.00 -0.00 0.00 0.00 42.92 41.98 3kg1 s ASP 12 CO 0.00 0.31 1.91 -0.70 -0.00 0.00 0.00 175.17 176.69 3kg1 s GLU 13 N -1.08 4.14 -0.12 8.23 2.12 -1.19 -3.97 118.70 126.83 3kg1 s GLU 13 Ca 0.14 2.57 -0.05 0.00 0.36 0.00 0.00 54.97 57.99 3kg1 s GLU 13 Cb -0.11 -4.02 -0.04 0.00 0.26 0.00 0.00 34.13 30.23 3kg1 s GLU 13 CO 0.03 -0.92 0.07 0.54 -0.54 0.00 0.00 175.26 174.44 3kg1 s VAL 14 N 4.02 4.87 -0.20 3.70 0.11 -0.91 -4.34 120.40 127.64 3kg1 s VAL 14 Ca 0.85 -0.03 -0.01 0.00 -2.93 0.00 0.00 61.98 59.87 3kg1 s VAL 14 Cb -0.43 -3.12 0.01 0.00 -1.53 0.00 0.00 36.38 31.32 3kg1 s VAL 14 CO 0.39 0.57 -0.14 -0.89 -3.33 0.00 0.00 175.10 171.71 3kg1 s THR 15 N -0.59 2.55 -0.25 5.04 2.01 0.13 -1.29 115.64 123.25 3kg1 s THR 15 Ca 0.11 -0.82 -0.12 0.00 0.31 0.00 0.00 61.69 61.17 3kg1 s THR 15 Cb -0.12 -2.14 -0.05 0.00 0.01 0.00 0.00 72.50 70.21 3kg1 s THR 15 CO 0.02 0.46 0.25 0.12 -0.69 0.00 0.00 174.62 174.78 3kg1 s PHE 16 N 1.35 3.28 -0.16 4.92 5.36 0.28 0.26 117.98 133.26 3kg1 s PHE 16 Ca 0.04 0.29 0.02 0.00 -0.96 0.00 0.00 56.93 56.32 3kg1 s PHE 16 Cb -0.14 -2.40 0.02 0.00 -0.34 0.00 0.00 43.02 40.15 3kg1 s PHE 16 CO -0.09 -0.07 -0.20 0.08 -1.46 0.00 0.00 175.22 173.47 3kg1 s VAL 17 N 1.52 2.00 -0.15 3.12 1.01 -0.67 -0.94 120.40 126.29 3kg1 s VAL 17 Ca 0.11 -0.93 0.00 0.00 0.00 0.00 0.00 61.98 61.16 3kg1 s VAL 17 Cb -0.15 -1.79 0.03 0.00 0.00 0.00 0.00 36.38 34.47 3kg1 s VAL 17 CO 0.08 0.53 -0.10 0.21 0.00 0.00 0.00 175.10 175.83 3kg1 s ASN 18 N 1.06 2.72 -0.25 3.32 3.04 0.38 -1.07 114.94 124.14 3kg1 s ASN 18 Ca -0.01 -0.55 -0.18 0.00 0.04 0.00 0.00 52.86 52.15 3kg1 s ASN 18 Cb -0.14 -1.05 -0.03 0.00 -1.54 0.00 0.00 41.25 38.49 3kg1 s ASN 18 CO -0.07 -0.12 0.54 -0.13 -3.04 0.00 0.00 177.10 174.28 3kg1 s ARG 19 N 1.56 4.09 0.01 0.43 0.52 0.13 0.39 118.95 126.08 3kg1 s ARG 19 Ca 0.03 0.38 0.04 0.00 -0.52 0.00 0.00 55.73 55.65 3kg1 s ARG 19 Cb -0.14 -3.64 -0.03 0.00 0.52 0.00 0.00 34.95 31.66 3kg1 s ARG 19 CO -0.09 -0.34 -0.08 -0.06 0.02 0.00 0.00 175.30 174.75 3kg1 s PHE 20 N 2.27 2.84 -0.16 -0.53 0.40 0.62 -0.79 117.98 122.62 3kg1 s PHE 20 Ca 0.22 -0.07 0.00 0.00 -0.60 0.00 0.00 56.93 56.48 3kg1 s PHE 20 Cb -0.16 -1.59 0.00 0.00 0.51 0.00 0.00 43.02 41.79 3kg1 s PHE 20 CO 0.09 0.35 -0.16 0.99 0.70 0.00 0.00 175.22 177.19 3kg1 s THR 21 N -0.99 2.52 -0.19 0.64 2.01 -1.00 -1.48 115.64 117.15 3kg1 s THR 21 Ca 0.17 -0.81 -0.13 0.00 0.31 0.00 0.00 61.69 61.23 3kg1 s THR 21 Cb -0.11 -2.07 -0.05 0.00 0.01 0.00 0.00 72.50 70.29 3kg1 s THR 21 CO 0.07 0.52 0.25 -0.69 -0.69 0.00 0.00 174.62 174.07 3kg1 s VAL 22 N 0.99 5.33 -0.35 3.82 1.01 0.11 -1.67 120.40 129.63 3kg1 s VAL 22 Ca -0.02 0.42 0.03 0.00 0.00 0.00 0.00 61.98 62.41 3kg1 s VAL 22 Cb -0.15 -3.58 0.02 0.00 0.00 0.00 0.00 36.38 32.66 3kg1 s VAL 22 CO -0.03 0.37 0.52 1.41 0.00 0.00 0.00 175.10 177.37 3kg1 n HIS 23 N 3.82 0.00 -1.36 5.22 8.25 0.14 -4.79 115.22 126.50 3kg1 n HIS 23 Ca -0.13 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.33 3kg1 n HIS 23 Cb 0.52 0.00 0.00 0.00 1.12 0.00 0.00 29.99 31.63 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 0.32 2.51 3.71 -1.41 0.00 -1.10 -5.01 105.19 104.20 3kg1 n GLY 24 Ca 0.02 -1.92 -0.42 0.00 0.00 0.00 0.00 46.02 43.70 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 -2.67 3.40 0.31 4.61 0.00 -1.26 -4.95 121.76 121.19 3kg1 s ALA 25 Ca 0.00 0.80 0.00 0.00 0.00 0.00 0.00 51.96 52.76 3kg1 s ALA 25 Cb 0.00 -3.45 0.49 0.00 0.00 0.00 0.00 23.12 20.16 3kg1 s ALA 25 CO 0.00 -0.49 1.90 -1.35 0.00 0.00 0.00 175.76 175.82 3kg1 h PRO 26 N 6.93 0.82 -0.77 0.00 0.11 -1.93 -2.14 132.00 135.03 3kg1 h PRO 26 Ca -0.40 -0.12 0.10 0.00 0.11 0.00 0.00 66.00 65.68 3kg1 h PRO 26 Cb 1.21 -0.15 -0.07 0.00 0.11 0.00 0.00 31.00 32.10 3kg1 h PRO 26 CO 0.82 0.67 0.41 0.00 -0.21 0.00 0.00 178.00 179.69 3kg1 h ALA 27 N 1.45 1.08 -0.28 -0.75 0.00 -1.96 -1.94 119.26 116.86 3kg1 h ALA 27 Ca 0.19 0.05 -0.12 0.00 0.00 0.00 0.00 54.91 55.03 3kg1 h ALA 27 Cb 0.15 -0.08 -0.01 0.00 0.00 0.00 0.00 17.79 17.85 3kg1 h ALA 27 CO -0.02 0.01 -0.33 1.49 0.00 0.00 0.00 179.25 180.40 3kg1 h GLU 28 N 0.68 0.61 -0.52 0.00 4.81 -1.83 -2.91 114.58 115.41 3kg1 h GLU 28 Ca 0.38 -0.28 -0.07 0.00 -0.13 0.00 0.00 59.36 59.26 3kg1 h GLU 28 Cb 0.38 -0.01 -0.02 0.00 0.63 0.00 0.00 28.75 29.73 3kg1 h GLU 28 CO -0.26 0.86 0.06 0.35 -0.73 0.00 0.00 179.01 179.29 3kg1 h PHE 29 N 0.51 0.94 -0.40 0.92 3.57 -0.96 -2.16 116.94 119.37 3kg1 h PHE 29 Ca 0.06 -0.14 -0.05 0.00 3.53 0.00 0.00 57.97 61.37 3kg1 h PHE 29 Cb 0.82 -0.26 -0.02 0.00 2.79 0.00 0.00 35.95 39.29 3kg1 h PHE 29 CO 0.03 0.85 0.03 0.93 -2.23 0.00 0.00 178.31 177.93 3kg1 h GLU 30 N 0.76 0.62 0.17 1.11 5.08 -1.33 0.26 114.58 121.25 3kg1 h GLU 30 Ca 0.16 -0.13 -0.01 0.00 -1.00 0.00 0.00 59.36 58.38 3kg1 h GLU 30 Cb 0.44 -0.09 0.00 0.00 0.50 0.00 0.00 28.75 29.60 3kg1 h GLU 30 CO 0.01 0.62 -0.08 1.03 -1.00 0.00 0.00 179.01 179.59 3kg1 h SER 31 N 0.59 -0.19 -0.52 1.42 0.87 -1.39 0.27 113.55 114.61 3kg1 h SER 31 Ca 0.13 -0.04 -0.06 0.00 -1.23 0.00 0.00 61.79 60.60 3kg1 h SER 31 Cb 0.33 0.05 -0.02 0.00 -0.44 0.00 0.00 62.40 62.31 3kg1 h SER 31 CO 0.01 -0.09 0.11 0.58 -0.53 0.00 0.00 176.83 176.91 3kg1 h VAL 32 N -0.27 1.25 -0.32 2.23 2.07 -1.09 -2.07 116.25 118.04 3kg1 h VAL 32 Ca -0.02 -0.90 -0.00 0.00 0.82 0.00 0.00 66.70 66.60 3kg1 h VAL 32 Cb 0.21 0.83 -0.02 0.00 -1.52 0.00 0.00 31.29 30.80 3kg1 h VAL 32 CO 0.04 0.32 0.18 0.15 0.02 0.00 0.00 177.57 178.28 3kg1 h PHE 33 N 0.73 0.43 -0.97 1.57 3.57 -0.91 -0.26 116.94 121.11 3kg1 h PHE 33 Ca 0.16 -0.01 0.12 0.00 3.53 0.00 0.00 57.97 61.77 3kg1 h PHE 33 Cb 0.37 -0.14 -0.08 0.00 2.79 0.00 0.00 35.95 38.89 3kg1 h PHE 33 CO 0.03 0.34 0.62 0.00 -2.23 0.00 0.00 178.31 177.06 3kg1 h ALA 34 N 1.06 1.58 -0.20 2.41 0.00 -0.16 0.83 119.26 124.78 3kg1 h ALA 34 Ca 0.11 0.01 -0.17 0.00 0.00 0.00 0.00 54.91 54.86 3kg1 h ALA 34 Cb 0.04 -0.20 -0.00 0.00 0.00 0.00 0.00 17.79 17.62 3kg1 h ALA 34 CO -0.02 0.19 -0.58 0.00 0.00 0.00 0.00 179.25 178.84 3kg1 h ARG 35 N 0.94 0.64 -0.48 0.00 3.08 -1.20 -1.74 114.38 115.61 3kg1 h ARG 35 Ca 0.47 -0.42 -0.11 0.00 0.07 0.00 0.00 59.98 59.99 3kg1 h ARG 35 Cb 0.49 0.05 -0.01 0.00 0.08 0.00 0.00 29.97 30.58 3kg1 h ARG 35 CO -0.23 1.04 -0.13 1.15 -1.07 0.00 0.00 179.97 180.72 3kg1 h THR 36 N 0.48 1.27 -0.65 2.04 2.02 0.68 -1.34 112.91 117.42 3kg1 h THR 36 Ca 0.00 -1.27 -0.09 0.00 0.77 0.00 0.00 66.41 65.82 3kg1 h THR 36 Cb 1.14 1.10 -0.02 0.00 -1.74 0.00 0.00 68.15 68.62 3kg1 h THR 36 CO 0.11 0.44 0.06 0.00 0.37 0.00 0.00 175.52 176.51 3kg1 h ALA 37 N 0.88 0.86 -0.40 6.16 0.00 0.59 -2.48 119.26 124.88 3kg1 h ALA 37 Ca 0.12 -0.29 -0.06 0.00 0.00 0.00 0.00 54.91 54.68 3kg1 h ALA 37 Cb 0.69 -0.24 -0.02 0.00 0.00 0.00 0.00 17.79 18.22 3kg1 h ALA 37 CO 0.05 0.66 -0.02 0.00 0.00 0.00 0.00 179.25 179.94 3kg1 h ALA 38 N 1.02 1.23 -0.62 0.00 0.00 -1.11 -1.41 119.26 118.38 3kg1 h ALA 38 Ca 0.19 -0.24 -0.04 0.00 0.00 0.00 0.00 54.91 54.82 3kg1 h ALA 38 Cb 0.49 -0.17 -0.03 0.00 0.00 0.00 0.00 17.79 18.09 3kg1 h ALA 38 CO 0.02 0.51 0.23 0.35 0.00 0.00 0.00 179.25 180.36 3kg1 h PHE 39 N 0.60 0.97 0.00 0.00 3.04 -0.97 -2.81 116.94 117.76 3kg1 h PHE 39 Ca 0.12 -0.08 -0.10 0.00 3.98 0.00 0.00 57.97 61.89 3kg1 h PHE 39 Cb 0.41 -0.29 -0.01 0.00 2.56 0.00 0.00 35.95 38.62 3kg1 h PHE 39 CO 0.02 0.78 -0.49 0.74 -2.02 0.00 0.00 178.31 177.34 3kg1 h PHE 40 N 0.87 0.00 0.00 0.41 0.04 -1.14 -3.13 116.94 113.99 3kg1 h PHE 40 Ca 0.20 0.00 -0.02 0.00 2.80 0.00 0.00 57.97 60.95 3kg1 h PHE 40 Cb 0.24 0.00 -0.00 0.00 2.20 0.00 0.00 35.95 38.38 3kg1 h PHE 40 CO 0.01 0.49 -0.11 0.00 -0.60 0.00 0.00 178.31 178.11 3kg1 h ALA 41 N 1.51 1.23 -0.02 2.45 0.00 -1.00 -1.95 119.26 121.49 3kg1 h ALA 41 Ca -0.00 -0.10 0.00 0.00 0.00 0.00 0.00 54.91 54.81 3kg1 h ALA 41 Cb 0.95 -0.02 0.00 0.00 0.00 0.00 0.00 17.79 18.72 3kg1 h ALA 41 CO 0.06 0.13 0.00 0.54 0.00 0.00 0.00 179.25 179.99 3kg1 n ARG 42 N -3.55 1.22 -3.73 0.00 1.74 -1.18 -4.92 116.66 106.25 3kg1 n ARG 42 Ca -0.02 -0.33 -0.36 0.00 -0.77 0.00 0.00 57.85 56.38 3kg1 n ARG 42 Cb 0.24 -1.45 -0.06 0.00 -1.02 0.00 0.00 32.46 30.18 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 -1.98 3.62 0.20 5.56 -1.52 -0.73 -5.04 119.66 119.77 3kg1 s GLN 43 Ca 0.41 0.02 -0.32 0.00 -1.95 0.00 0.00 55.36 53.51 3kg1 s GLN 43 Cb 0.20 -3.12 -0.15 0.00 -0.22 0.00 0.00 33.01 29.72 3kg1 s GLN 43 CO 0.32 0.68 1.31 -2.30 -0.25 0.00 0.00 175.29 175.05 3kg1 n PRO 44 N 1.41 1.61 -0.22 2.91 -0.01 -1.26 -2.95 135.00 136.50 3kg1 n PRO 44 Ca -0.13 0.58 0.00 0.00 -0.01 0.00 0.00 63.50 63.93 3kg1 n PRO 44 Cb 0.53 -2.17 0.00 0.00 -0.01 0.00 0.00 33.50 31.85 3kg1 n PRO 44 CO 0.00 0.00 0.00 0.41 -0.01 0.00 0.00 175.50 175.90 3kg1 n GLY 45 N 2.21 0.93 3.72 -1.23 0.00 -1.26 -4.82 105.19 104.74 3kg1 n GLY 45 Ca 0.14 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.74 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 -2.62 3.20 -0.07 1.61 5.36 -1.15 -0.16 117.98 124.15 3kg1 s PHE 46 Ca 0.00 0.95 -0.09 0.00 -0.96 0.00 0.00 56.93 56.83 3kg1 s PHE 46 Cb 0.00 -3.72 -0.04 0.00 -0.34 0.00 0.00 43.02 38.92 3kg1 s PHE 46 CO 0.00 -2.48 -0.19 0.28 -1.46 0.00 0.00 175.22 171.37 3kg1 n VAL 47 N 3.61 1.26 -3.85 3.12 0.31 -0.19 -4.89 118.33 117.70 3kg1 n VAL 47 Ca 0.11 0.17 -0.10 0.00 -0.01 0.00 0.00 64.34 64.50 3kg1 n VAL 47 Cb 0.42 -1.93 0.01 0.00 -0.91 0.00 0.00 33.84 31.42 3kg1 n VAL 47 CO 0.00 0.00 0.00 -2.11 -1.32 0.00 0.00 176.83 173.40 3kg1 n ARG 48 N -3.94 0.92 -3.70 5.55 1.85 -1.14 -4.99 116.66 111.22 3kg1 n ARG 48 Ca -0.12 -2.30 -0.12 0.00 -1.00 0.00 0.00 57.85 54.32 3kg1 n ARG 48 Cb 0.37 2.59 -0.10 0.00 -1.05 0.00 0.00 32.46 34.27 3kg1 n ARG 48 CO 0.00 0.00 0.00 -1.58 -0.01 0.00 0.00 177.63 176.04 3kg1 s HIS 49 N -2.76 -0.58 -0.04 2.89 2.46 -1.26 -1.55 115.29 114.45 3kg1 s HIS 49 Ca 0.20 1.29 0.04 0.00 0.47 0.00 0.00 55.06 57.06 3kg1 s HIS 49 Cb -0.03 0.24 -0.00 0.00 -0.13 0.00 0.00 32.58 32.66 3kg1 s HIS 49 CO 0.14 -0.30 -0.16 0.99 -2.47 0.00 0.00 174.74 172.94 3kg1 s THR 50 N 0.87 1.31 -0.27 0.89 2.01 -0.70 -4.99 115.64 114.76 3kg1 s THR 50 Ca -0.05 -0.66 -0.06 0.00 0.31 0.00 0.00 61.69 61.23 3kg1 s THR 50 Cb -0.06 -1.13 0.00 0.00 0.01 0.00 0.00 72.50 71.32 3kg1 s THR 50 CO -0.07 0.38 0.05 -0.22 -0.69 0.00 0.00 174.62 174.07 3kg1 s LEU 51 N 0.02 3.58 0.02 4.42 2.96 -1.26 -0.83 118.68 127.59 3kg1 s LEU 51 Ca -0.03 -0.58 -0.02 0.00 -0.22 0.00 0.00 54.13 53.29 3kg1 s LEU 51 Cb -0.10 -1.85 -0.04 0.00 0.50 0.00 0.00 46.19 44.69 3kg1 s LEU 51 CO 0.02 -0.13 0.20 -0.76 -1.32 0.00 0.00 176.35 174.35 3kg1 s LEU 52 N 1.51 4.37 -0.08 -0.68 1.43 -0.06 -4.98 118.68 120.18 3kg1 s LEU 52 Ca 0.04 0.33 0.04 0.00 -1.03 0.00 0.00 54.13 53.51 3kg1 s LEU 52 Cb -0.16 -2.74 -0.01 0.00 0.03 0.00 0.00 46.19 43.31 3kg1 s LEU 52 CO 0.01 0.23 -0.22 -0.60 0.23 0.00 0.00 176.35 176.00 3kg1 s ARG 53 N -2.14 2.80 0.38 1.70 3.52 -1.26 -1.25 118.95 122.70 3kg1 s ARG 53 Ca 0.30 -0.85 -0.27 0.00 -0.13 0.00 0.00 55.73 54.78 3kg1 s ARG 53 Cb -0.13 -2.29 -0.10 0.00 -1.56 0.00 0.00 34.95 30.88 3kg1 s ARG 53 CO 0.22 0.33 1.39 -2.00 -0.81 0.00 0.00 175.30 174.42 3kg1 s GLU 54 N -0.01 4.10 0.33 5.12 2.12 0.43 -4.92 118.70 125.86 3kg1 s GLU 54 Ca -0.07 2.36 0.13 0.00 0.36 0.00 0.00 54.97 57.75 3kg1 s GLU 54 Cb -0.15 -2.91 0.55 0.00 0.26 0.00 0.00 34.13 31.88 3kg1 s GLU 54 CO 0.05 -0.46 1.70 0.00 -0.54 0.00 0.00 175.26 176.01 3kg1 h ARG 55 N 2.95 0.00 -0.14 4.30 3.08 -2.00 -3.29 114.38 119.29 3kg1 h ARG 55 Ca -0.50 0.00 0.00 0.00 0.07 0.00 0.00 59.98 59.55 3kg1 h ARG 55 Cb 1.24 0.00 0.00 0.00 0.08 0.00 0.00 29.97 31.29 3kg1 h ARG 55 CO 0.64 0.49 0.00 -0.40 -1.07 0.00 0.00 179.97 179.63 3kg1 n ASP 56 N -3.80 2.56 -3.90 7.04 5.75 -1.26 -4.92 116.55 118.02 3kg1 n ASP 56 Ca -0.01 -2.28 -0.20 0.00 -0.01 0.00 0.00 54.79 52.29 3kg1 n ASP 56 Cb 0.53 -0.20 -0.16 0.00 -1.03 0.00 0.00 41.12 40.26 3kg1 n ASP 56 CO 0.00 0.00 0.00 -0.54 -0.11 0.00 0.00 177.20 176.55 3kg1 s LYS 57 N -1.49 0.87 0.08 0.11 1.02 -1.24 -5.04 119.74 114.05 3kg1 s LYS 57 Ca 0.17 -0.13 0.25 0.00 0.02 0.00 0.00 55.97 56.28 3kg1 s LYS 57 Cb 0.12 -0.85 0.99 0.00 -0.52 0.00 0.00 37.83 37.56 3kg1 s LYS 57 CO 0.06 -0.06 1.78 -0.40 -0.92 0.00 0.00 175.35 175.81 3kg1 n ASP 58 N 3.98 0.27 0.00 2.83 5.75 -1.26 -3.93 116.55 124.18 3kg1 n ASP 58 Ca -0.25 0.54 0.00 0.00 -0.01 0.00 0.00 54.79 55.06 3kg1 n ASP 58 Cb 0.51 -0.60 0.00 0.00 -1.03 0.00 0.00 41.12 40.00 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 -1.76 1.06 -4.53 -1.12 6.94 -1.26 -4.84 115.26 109.75 3kg1 n ASN 59 Ca 0.05 -1.14 -0.40 0.00 -0.02 0.00 0.00 54.58 53.07 3kg1 n ASN 59 Cb 0.32 0.00 -0.10 0.00 -2.36 0.00 0.00 39.78 37.63 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 -0.14 6.07 0.12 0.53 0.15 -1.25 0.07 113.70 119.25 3kg1 s SER 60 Ca 0.00 -0.41 0.10 0.00 0.70 0.00 0.00 55.95 56.34 3kg1 s SER 60 Cb 0.00 -2.14 -0.04 0.00 -1.71 0.00 0.00 66.02 62.13 3kg1 s SER 60 CO 0.00 -0.25 -0.24 -0.31 1.20 0.00 0.00 173.24 173.64 3kg1 s TYR 61 N 1.75 2.04 -0.14 3.44 1.51 -0.55 -0.43 117.35 124.98 3kg1 s TYR 61 Ca 0.07 -0.40 0.01 0.00 -1.01 0.00 0.00 57.07 55.74 3kg1 s TYR 61 Cb -0.17 -1.11 0.02 0.00 -0.11 0.00 0.00 41.96 40.59 3kg1 s TYR 61 CO 0.11 0.28 -0.16 0.08 -1.11 0.00 0.00 175.55 174.74 3kg1 s VAL 62 N -1.14 1.67 -0.16 0.71 1.01 -0.38 -0.27 120.40 121.84 3kg1 s VAL 62 Ca 0.10 -0.71 -0.08 0.00 0.00 0.00 0.00 61.98 61.29 3kg1 s VAL 62 Cb -0.10 -1.53 -0.04 0.00 0.00 0.00 0.00 36.38 34.71 3kg1 s VAL 62 CO 0.05 0.47 0.10 0.00 0.00 0.00 0.00 175.10 175.73 3kg1 s ALA 63 N 1.23 3.63 -0.32 5.51 0.00 0.16 -0.88 121.76 131.09 3kg1 s ALA 63 Ca 0.00 -0.70 -0.00 0.00 0.00 0.00 0.00 51.96 51.26 3kg1 s ALA 63 Cb -0.14 -1.97 0.10 0.00 0.00 0.00 0.00 23.12 21.11 3kg1 s ALA 63 CO -0.07 0.35 0.11 0.42 0.00 0.00 0.00 175.76 176.57 3kg1 s ILE 64 N -0.19 0.91 -0.17 0.00 1.01 -0.01 -0.47 121.20 122.29 3kg1 s ILE 64 Ca 0.09 -1.52 -0.03 0.00 0.00 0.00 0.00 60.65 59.19 3kg1 s ILE 64 Cb -0.12 -1.69 -0.02 0.00 0.01 0.00 0.00 42.46 40.65 3kg1 s ILE 64 CO 0.01 -0.71 -0.06 0.00 0.00 0.00 0.00 174.94 174.18 3kg1 s ALA 65 N 1.48 2.85 -0.11 9.38 0.00 -0.11 -1.73 121.76 133.52 3kg1 s ALA 65 Ca 0.11 -0.93 -0.05 0.00 0.00 0.00 0.00 51.96 51.09 3kg1 s ALA 65 Cb -0.18 -1.51 -0.04 0.00 0.00 0.00 0.00 23.12 21.39 3kg1 s ALA 65 CO -0.22 0.06 0.07 0.08 0.00 0.00 0.00 175.76 175.75 3kg1 s VAL 66 N 0.65 4.91 0.19 0.00 1.01 -0.60 -0.56 120.40 126.01 3kg1 s VAL 66 Ca -0.04 -0.01 0.08 0.00 0.00 0.00 0.00 61.98 62.01 3kg1 s VAL 66 Cb -0.15 -3.12 -0.05 0.00 0.00 0.00 0.00 36.38 33.07 3kg1 s VAL 66 CO 0.02 0.60 -0.15 0.26 0.00 0.00 0.00 175.10 175.83 3kg1 s TRP 67 N -0.82 1.69 0.32 5.22 0.52 -0.41 -1.02 118.94 124.45 3kg1 s TRP 67 Ca 0.13 -0.57 0.09 0.00 0.02 0.00 0.00 56.10 55.78 3kg1 s TRP 67 Cb -0.12 -0.80 0.55 0.00 -1.15 0.00 0.00 33.47 31.96 3kg1 s TRP 67 CO 0.03 0.34 1.75 1.79 0.02 0.00 0.00 176.95 180.87 3kg1 h THR 68 N 2.68 1.30 -2.97 2.01 1.35 -0.85 -2.42 112.91 114.01 3kg1 h THR 68 Ca -0.38 -1.46 -0.01 0.00 -0.55 0.00 0.00 66.41 64.01 3kg1 h THR 68 Cb 1.22 1.71 0.00 0.00 -1.73 0.00 0.00 68.15 69.35 3kg1 h THR 68 CO 0.60 0.43 0.30 1.51 -0.25 0.00 0.00 175.52 178.11 3kg1 s ASP 69 N -6.90 0.02 0.09 5.36 3.84 -1.26 -3.14 116.67 114.69 3kg1 s ASP 69 Ca -0.04 -1.14 -0.11 0.00 -0.00 0.00 0.00 52.55 51.27 3kg1 s ASP 69 Cb 0.14 0.83 -0.18 0.00 -1.38 0.00 0.00 42.92 42.33 3kg1 s ASP 69 CO 0.75 -1.66 1.24 -0.74 -0.00 0.00 0.00 175.17 174.77 3kg1 h HIS 70 N 2.00 0.95 -0.52 2.11 -0.00 -1.92 -3.03 115.15 114.74 3kg1 h HIS 70 Ca -0.32 -0.50 -0.10 0.00 -0.00 0.00 0.00 60.37 59.45 3kg1 h HIS 70 Cb 1.25 -0.12 -0.02 0.00 -0.00 0.00 0.00 27.41 28.52 3kg1 h HIS 70 CO 1.41 1.33 -0.07 -0.44 -0.00 0.00 0.00 177.93 180.17 3kg1 h ASP 71 N 0.38 0.91 -0.77 3.26 3.32 -1.97 0.63 116.42 122.18 3kg1 h ASP 71 Ca -0.10 -0.27 0.01 0.00 0.02 0.00 0.00 57.03 56.68 3kg1 h ASP 71 Cb 1.62 -0.25 -0.04 0.00 0.22 0.00 0.00 39.33 40.88 3kg1 h ASP 71 CO 0.19 1.01 0.50 0.00 -1.72 0.00 0.00 179.24 179.22 3kg1 h ALA 72 N 1.08 0.98 0.29 3.45 0.00 -1.89 0.41 119.26 123.58 3kg1 h ALA 72 Ca 0.14 -0.06 -0.01 0.00 0.00 0.00 0.00 54.91 54.98 3kg1 h ALA 72 Cb 0.59 -0.31 0.00 0.00 0.00 0.00 0.00 17.79 18.07 3kg1 h ALA 72 CO 0.04 0.41 -0.14 0.35 0.00 0.00 0.00 179.25 179.90 3kg1 h PHE 73 N 1.05 -0.36 0.00 0.00 3.57 -1.37 -1.66 116.94 118.17 3kg1 h PHE 73 Ca 0.28 -0.01 -0.05 0.00 3.53 0.00 0.00 57.97 61.72 3kg1 h PHE 73 Cb -0.11 0.12 -0.01 0.00 2.79 0.00 0.00 35.95 38.75 3kg1 h PHE 73 CO -0.02 -0.07 -0.24 -0.09 -2.23 0.00 0.00 178.31 175.67 3kg1 h ARG 74 N -0.63 0.00 -0.38 1.11 9.65 -0.77 -1.76 114.38 121.59 3kg1 h ARG 74 Ca -0.04 0.00 -0.10 0.00 -1.10 0.00 0.00 59.98 58.74 3kg1 h ARG 74 Cb 0.45 0.00 -0.01 0.00 -1.39 0.00 0.00 29.97 29.02 3kg1 h ARG 74 CO 0.07 0.24 -0.15 0.00 2.80 0.00 0.00 179.97 182.92 3kg1 h ARG 75 N 0.00 0.77 -0.25 0.20 3.08 -0.13 -2.86 114.38 115.19 3kg1 h ARG 75 Ca -0.00 -0.32 -0.07 0.00 0.07 0.00 0.00 59.98 59.65 3kg1 h ARG 75 Cb 0.58 -0.03 -0.01 0.00 0.08 0.00 0.00 29.97 30.59 3kg1 h ARG 75 CO 0.03 0.94 -0.13 0.00 -1.07 0.00 0.00 179.97 179.74 3kg1 h ALA 76 N 0.81 0.35 0.00 0.04 0.00 -0.53 -2.90 119.26 117.03 3kg1 h ALA 76 Ca 0.09 -0.31 -0.02 0.00 0.00 0.00 0.00 54.91 54.67 3kg1 h ALA 76 Cb 0.69 -0.08 -0.00 0.00 0.00 0.00 0.00 17.79 18.39 3kg1 h ALA 76 CO 0.05 0.22 -0.09 -0.07 0.00 0.00 0.00 179.25 179.36 3kg1 h LEU 77 N 0.25 0.00 -0.81 0.00 3.38 -1.44 -2.70 115.31 113.98 3kg1 h LEU 77 Ca 0.05 0.00 -0.04 0.00 0.09 0.00 0.00 57.88 57.98 3kg1 h LEU 77 Cb 0.64 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.38 3kg1 h LEU 77 CO 0.04 0.09 -0.19 0.00 0.09 0.00 0.00 178.44 178.47 3kg1 h ALA 78 N 1.91 0.96 -2.53 1.53 0.00 -1.32 -3.47 119.26 116.34 3kg1 h ALA 78 Ca -0.00 -0.17 -0.55 0.00 0.00 0.00 0.00 54.91 54.18 3kg1 h ALA 78 Cb 0.19 -0.03 0.07 0.00 0.00 0.00 0.00 17.79 18.02 3kg1 h ALA 78 CO 0.01 0.24 0.84 1.04 0.00 0.00 0.00 179.25 181.39 3kg1 n GLN 79 N -3.26 2.46 -0.11 0.00 1.13 -1.02 -4.88 117.38 111.69 3kg1 n GLN 79 Ca 0.01 0.88 0.08 0.00 -1.94 0.00 0.00 57.00 56.03 3kg1 n GLN 79 Cb 0.47 -2.65 0.41 0.00 0.11 0.00 0.00 30.24 28.58 3kg1 n GLN 79 CO 0.00 0.00 0.00 -1.35 -1.44 0.00 0.00 177.06 174.27 3kg1 h PRO 80 N 5.50 0.59 0.00 -1.09 0.11 -1.90 -1.65 132.00 133.56 3kg1 h PRO 80 Ca -0.45 -0.04 0.00 0.00 0.11 0.00 0.00 66.00 65.62 3kg1 h PRO 80 Cb 1.24 -0.13 0.00 0.00 0.11 0.00 0.00 31.00 32.21 3kg1 h PRO 80 CO 0.85 0.39 0.00 0.78 -0.21 0.00 0.00 178.00 179.82 3kg1 h GLY 81 N 0.61 0.00 1.56 -0.55 0.00 -1.95 -2.50 103.07 100.24 3kg1 h GLY 81 Ca 0.27 0.00 -0.12 0.00 0.00 0.00 0.00 47.33 47.47 3kg1 h GLY 81 CO -0.08 0.00 -0.40 -2.75 0.00 0.00 0.00 176.54 173.31 3kg1 h PHE 82 N 0.00 0.57 -0.93 5.60 3.57 -1.61 -3.38 116.94 120.77 3kg1 h PHE 82 Ca 0.00 -0.16 0.12 0.00 3.53 0.00 0.00 57.97 61.46 3kg1 h PHE 82 Cb 0.06 -0.13 -0.08 0.00 2.79 0.00 0.00 35.95 38.60 3kg1 h PHE 82 CO 0.00 0.81 0.56 -0.07 -2.23 0.00 0.00 178.31 177.38 3kg1 h LEU 83 N 0.40 0.80 -1.64 0.59 3.38 -1.60 -1.22 115.31 116.02 3kg1 h LEU 83 Ca 0.04 0.06 -0.00 0.00 0.09 0.00 0.00 57.88 58.06 3kg1 h LEU 83 Cb 0.87 -0.10 -0.02 0.00 0.09 0.00 0.00 40.66 41.51 3kg1 h LEU 83 CO 0.07 0.42 0.19 -0.65 0.09 0.00 0.00 178.44 178.56 3kg1 h PRO 84 N 0.88 0.43 -0.01 1.13 0.11 -1.80 0.22 132.00 132.96 3kg1 h PRO 84 Ca 0.47 -0.03 -0.25 0.00 0.11 0.00 0.00 66.00 66.30 3kg1 h PRO 84 Cb 0.49 -0.09 0.01 0.00 0.11 0.00 0.00 31.00 31.52 3kg1 h PRO 84 CO -0.28 0.31 -0.98 0.45 -0.21 0.00 0.00 178.00 177.29 3kg1 h HIS 85 N 0.44 0.87 -0.28 0.65 3.86 -1.49 -2.43 115.15 116.77 3kg1 h HIS 85 Ca 0.12 -0.46 0.01 0.00 -1.16 0.00 0.00 60.37 58.87 3kg1 h HIS 85 Cb -0.01 -0.10 -0.02 0.00 1.06 0.00 0.00 27.41 28.34 3kg1 h HIS 85 CO 0.00 1.29 0.18 0.00 0.86 0.00 0.00 177.93 180.26 3kg1 h ALA 86 N 0.56 0.35 -0.76 2.45 0.00 -1.01 -1.21 119.26 119.64 3kg1 h ALA 86 Ca -0.10 -0.01 -0.02 0.00 0.00 0.00 0.00 54.91 54.78 3kg1 h ALA 86 Cb 1.62 -0.10 -0.04 0.00 0.00 0.00 0.00 17.79 19.28 3kg1 h ALA 86 CO 0.18 -0.19 0.41 1.15 0.00 0.00 0.00 179.25 180.80 3kg1 h THR 87 N 0.36 1.23 -0.44 0.00 2.02 -0.98 -1.09 112.91 114.01 3kg1 h THR 87 Ca 0.11 -0.59 -0.13 0.00 0.77 0.00 0.00 66.41 66.56 3kg1 h THR 87 Cb -0.03 0.24 -0.01 0.00 -1.74 0.00 0.00 68.15 66.61 3kg1 h THR 87 CO -0.03 0.26 -0.25 0.00 0.37 0.00 0.00 175.52 175.87 3kg1 h ALA 88 N 1.21 0.73 -0.43 6.16 0.00 -1.32 -2.92 119.26 122.70 3kg1 h ALA 88 Ca 0.27 -0.40 -0.08 0.00 0.00 0.00 0.00 54.91 54.69 3kg1 h ALA 88 Cb 0.05 -0.16 -0.02 0.00 0.00 0.00 0.00 17.79 17.66 3kg1 h ALA 88 CO -0.04 0.66 -0.08 -0.07 0.00 0.00 0.00 179.25 179.73 3kg1 h LEU 89 N 0.78 0.73 -1.52 0.00 3.38 -0.93 -3.18 115.31 114.58 3kg1 h LEU 89 Ca 0.10 -0.20 -0.05 0.00 0.09 0.00 0.00 57.88 57.81 3kg1 h LEU 89 Cb 0.81 -0.20 -0.01 0.00 0.09 0.00 0.00 40.66 41.35 3kg1 h LEU 89 CO 0.07 0.85 -0.25 0.03 0.09 0.00 0.00 178.44 179.22 3kg1 h ARG 90 N 0.69 0.00 0.00 1.13 3.08 -1.02 -1.81 114.38 116.44 3kg1 h ARG 90 Ca 0.12 0.00 -0.08 0.00 0.07 0.00 0.00 59.98 60.09 3kg1 h ARG 90 Cb 0.53 0.00 -0.01 0.00 0.08 0.00 0.00 29.97 30.57 3kg1 h ARG 90 CO 0.03 0.25 -0.38 0.00 -1.07 0.00 0.00 179.97 178.80 3kg1 h ALA 91 N 1.75 0.83 0.00 0.04 0.00 -1.49 -3.37 119.26 117.02 3kg1 h ALA 91 Ca -0.00 -0.35 -0.16 0.00 0.00 0.00 0.00 54.91 54.40 3kg1 h ALA 91 Cb 0.49 -0.06 -0.03 0.00 0.00 0.00 0.00 17.79 18.19 3kg1 h ALA 91 CO 0.03 0.48 -2.05 1.28 0.00 0.00 0.00 179.25 178.99 3kg1 n LEU 92 N -3.31 0.00 -3.76 0.00 4.77 -0.99 -4.78 117.00 108.93 3kg1 n LEU 92 Ca 0.01 0.00 -0.10 0.00 -0.03 0.00 0.00 56.01 55.90 3kg1 n LEU 92 Cb 0.61 0.22 -0.06 0.00 -2.33 0.00 0.00 43.42 41.86 3kg1 n LEU 92 CO 0.38 0.22 0.03 -0.94 -1.33 0.00 0.00 177.39 175.74 3kg1 s SER 93 N -4.71 -0.05 0.50 -1.43 1.04 -0.72 0.24 113.70 108.58 3kg1 s SER 93 Ca -0.08 -0.51 -0.01 0.00 0.48 0.00 0.00 55.95 55.83 3kg1 s SER 93 Cb 0.09 0.41 0.01 0.00 0.10 0.00 0.00 66.02 66.62 3kg1 s SER 93 CO 0.77 -0.80 0.74 0.42 0.98 0.00 0.00 173.24 175.36 3kg1 s THR 94 N -3.84 3.63 -0.01 2.02 -4.23 -0.67 -4.62 115.64 107.92 3kg1 s THR 94 Ca 0.05 -0.44 -0.27 0.00 -1.18 0.00 0.00 61.69 59.84 3kg1 s THR 94 Cb 0.03 -3.37 0.06 0.00 1.34 0.00 0.00 72.50 70.57 3kg1 s THR 94 CO -0.11 -0.28 0.61 -0.94 -0.54 0.00 0.00 174.62 173.36 3kg1 s SER 95 N -4.28 -0.58 0.04 3.99 1.04 -1.26 -2.38 113.70 110.28 3kg1 s SER 95 Ca 0.51 0.50 0.04 0.00 0.48 0.00 0.00 55.95 57.48 3kg1 s SER 95 Cb -0.10 0.52 -0.02 0.00 0.10 0.00 0.00 66.02 66.52 3kg1 s SER 95 CO 0.39 -0.65 -0.11 -1.61 0.98 0.00 0.00 173.24 172.24 3kg1 s GLU 96 N -1.67 0.71 0.19 4.02 2.02 0.03 -4.98 118.70 119.03 3kg1 s GLU 96 Ca -0.09 -0.72 -0.01 0.00 0.02 0.00 0.00 54.97 54.18 3kg1 s GLU 96 Cb -0.01 -0.64 -0.04 0.00 0.10 0.00 0.00 34.13 33.54 3kg1 s GLU 96 CO 0.05 0.15 0.10 -3.38 0.02 0.00 0.00 175.26 172.20 3kg1 s HIS 97 N -1.01 1.16 0.04 1.61 -3.43 -1.26 0.22 115.29 112.63 3kg1 s HIS 97 Ca -0.03 -1.30 -0.21 0.00 -0.80 0.00 0.00 55.06 52.72 3kg1 s HIS 97 Cb -0.08 -0.60 0.05 0.00 -1.43 0.00 0.00 32.58 30.51 3kg1 s HIS 97 CO 0.01 -0.55 0.48 0.20 -2.00 0.00 0.00 174.74 172.88 3kg1 s GLY 98 N -3.16 -0.36 -0.23 -1.38 0.00 -0.23 -4.99 107.32 96.96 3kg1 s GLY 98 Ca 0.35 0.51 -0.08 0.00 0.00 0.00 0.00 44.72 45.50 3kg1 s GLY 98 CO 0.10 0.22 0.08 1.08 0.00 0.00 0.00 173.10 174.59 3kg1 s LEU 99 N -1.92 3.66 0.22 0.66 1.43 -1.26 -1.67 118.68 119.80 3kg1 s LEU 99 Ca -0.06 -0.07 0.09 0.00 -1.03 0.00 0.00 54.13 53.06 3kg1 s LEU 99 Cb -0.01 -1.97 -0.05 0.00 0.03 0.00 0.00 46.19 44.20 3kg1 s LEU 99 CO -0.01 0.04 -0.16 -0.36 0.23 0.00 0.00 176.35 176.09 3kg1 s PHE 100 N 1.18 1.87 -0.08 0.29 0.40 0.14 -4.97 117.98 116.81 3kg1 s PHE 100 Ca 0.05 -0.51 0.05 0.00 -0.60 0.00 0.00 56.93 55.92 3kg1 s PHE 100 Cb -0.14 -0.85 -0.01 0.00 0.51 0.00 0.00 43.02 42.53 3kg1 s PHE 100 CO 0.04 0.45 -0.23 -0.08 0.70 0.00 0.00 175.22 176.11 3kg1 s THR 101 N -2.83 2.24 -0.18 0.64 -1.32 -1.26 0.22 115.64 113.14 3kg1 s THR 101 Ca 0.24 -0.98 -0.29 0.00 -1.21 0.00 0.00 61.69 59.45 3kg1 s THR 101 Cb -0.02 -1.84 -0.01 0.00 -1.51 0.00 0.00 72.50 69.12 3kg1 s THR 101 CO 0.09 0.56 1.21 0.00 -2.21 0.00 0.00 174.62 174.27 3kg1 s ALA 102 N 0.01 3.67 -0.17 11.08 0.00 -1.26 -4.92 121.76 130.17 3kg1 s ALA 102 Ca -0.08 0.39 0.16 0.00 0.00 0.00 0.00 51.96 52.43 3kg1 s ALA 102 Cb -0.15 -3.61 -0.22 0.00 0.00 0.00 0.00 23.12 19.14 3kg1 s ALA 102 CO 0.05 -1.15 0.08 0.54 0.00 0.00 0.00 175.76 175.28 3kg1 n ARG 103 N 6.55 1.06 -3.83 0.00 5.12 -1.26 -5.00 116.66 119.30 3kg1 n ARG 103 Ca 0.13 -0.02 -0.12 0.00 -1.93 0.00 0.00 57.85 55.92 3kg1 n ARG 103 Cb 0.45 -1.46 -0.11 0.00 -1.16 0.00 0.00 32.46 30.19 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 -2.47 0.38 -0.13 5.56 -0.21 -1.26 -5.16 119.66 116.37 3kg1 s GLN 104 Ca -0.09 -0.08 -0.11 0.00 0.02 0.00 0.00 55.36 55.11 3kg1 s GLN 104 Cb 0.06 0.17 0.03 0.00 1.00 0.00 0.00 33.01 34.27 3kg1 s GLN 104 CO 0.73 -0.08 0.33 -0.08 -2.12 0.00 0.00 175.29 174.07 3kg1 s THR 105 N -0.70 -0.00 0.02 -0.19 -1.32 -1.26 -5.16 115.64 107.03 3kg1 s THR 105 Ca -0.08 0.02 0.02 0.00 -1.21 0.00 0.00 61.69 60.43 3kg1 s THR 105 Cb -0.05 -0.47 -0.01 0.00 -1.51 0.00 0.00 72.50 70.46 3kg1 s THR 105 CO 0.01 0.01 -0.06 -0.76 -2.21 0.00 0.00 174.62 171.61 3kg1 s LEU 106 N 0.32 2.15 0.56 9.08 1.43 -1.26 -4.56 118.68 126.40 3kg1 s LEU 106 Ca -0.01 -0.34 0.04 0.00 -1.03 0.00 0.00 54.13 52.78 3kg1 s LEU 106 Cb -0.03 -0.16 0.06 0.00 0.03 0.00 0.00 46.19 46.09 3kg1 s LEU 106 CO -0.01 -0.10 0.78 -2.16 0.23 0.00 0.00 176.35 175.09 3kg1 s PRO 107 N -0.93 2.37 0.00 1.29 0.04 -1.26 -5.33 135.00 131.18 3kg1 s PRO 107 Ca -0.06 -1.10 0.00 0.00 0.04 0.00 0.00 61.00 59.88 3kg1 s PRO 107 Cb -0.06 -2.54 0.00 0.00 0.04 0.00 0.00 34.50 31.94 3kg1 s PRO 107 CO 0.00 -0.81 0.00 0.39 0.04 0.00 0.00 177.00 176.62