#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kng h ASP 12 N 0.00 0.00 -3.06 0.00 3.45 -1.97 -3.47 116.42 111.37 3kng h ASP 12 Ca 0.00 0.00 -0.58 0.00 0.43 0.00 0.00 57.03 56.88 3kng h ASP 12 Cb 0.00 0.00 0.11 0.00 -0.56 0.00 0.00 39.33 38.88 3kng h ASP 12 CO 0.00 0.43 0.44 -0.62 -1.57 0.00 0.00 179.24 177.92 3kng n GLU 13 N -3.27 1.95 -4.51 3.56 1.02 -1.07 -4.07 120.64 114.25 3kng n GLU 13 Ca 0.02 0.69 -0.30 0.00 -0.02 0.00 0.00 57.16 57.55 3kng n GLU 13 Cb 0.66 -2.23 -0.13 0.00 -0.02 0.00 0.00 31.44 29.72 3kng n GLU 13 CO 0.00 0.00 0.00 0.14 1.18 0.00 0.00 177.13 178.45 3kng s VAL 14 N -0.95 2.47 -0.17 2.62 -7.23 -0.67 -4.56 120.40 111.91 3kng s VAL 14 Ca 0.58 -1.53 0.01 0.00 -1.81 0.00 0.00 61.98 59.23 3kng s VAL 14 Cb -0.61 -2.07 0.02 0.00 0.56 0.00 0.00 36.38 34.28 3kng s VAL 14 CO 0.60 0.19 -0.20 -0.89 -0.31 0.00 0.00 175.10 174.49 3kng s THR 15 N -1.01 1.99 -0.23 5.32 2.01 0.19 -1.08 115.64 122.84 3kng s THR 15 Ca 0.15 -0.91 -0.14 0.00 0.31 0.00 0.00 61.69 61.10 3kng s THR 15 Cb -0.10 -1.80 -0.04 0.00 0.01 0.00 0.00 72.50 70.57 3kng s THR 15 CO 0.06 0.53 0.33 0.12 -0.69 0.00 0.00 174.62 174.98 3kng s PHE 16 N 1.22 3.33 -0.19 4.92 5.36 0.54 -0.16 117.98 133.00 3kng s PHE 16 Ca 0.03 0.47 -0.01 0.00 -0.96 0.00 0.00 56.93 56.46 3kng s PHE 16 Cb -0.13 -2.47 0.01 0.00 -0.34 0.00 0.00 43.02 40.08 3kng s PHE 16 CO -0.10 -0.04 -0.14 0.08 -1.46 0.00 0.00 175.22 173.56 3kng s VAL 17 N 1.41 2.61 -0.13 3.12 1.01 -0.44 -1.06 120.40 126.93 3kng s VAL 17 Ca 0.15 -0.76 -0.00 0.00 0.00 0.00 0.00 61.98 61.37 3kng s VAL 17 Cb -0.15 -2.13 -0.02 0.00 0.00 0.00 0.00 36.38 34.09 3kng s VAL 17 CO 0.08 0.50 -0.12 0.20 0.00 0.00 0.00 175.10 175.76 3kng s ASN 18 N 1.24 4.14 -0.28 3.32 -0.87 -0.30 -1.44 114.94 120.75 3kng s ASN 18 Ca 0.03 -0.28 -0.07 0.00 -1.57 0.00 0.00 52.86 50.97 3kng s ASN 18 Cb -0.14 -1.57 -0.00 0.00 -0.02 0.00 0.00 41.25 39.52 3kng s ASN 18 CO -0.07 0.18 0.08 -0.60 -2.57 0.00 0.00 177.10 174.13 3kng s ARG 19 N 0.24 3.28 -0.09 -0.60 3.52 0.95 -0.80 118.95 125.45 3kng s ARG 19 Ca -0.08 -0.73 -0.10 0.00 -0.13 0.00 0.00 55.73 54.70 3kng s ARG 19 Cb -0.15 -3.37 -0.05 0.00 -1.56 0.00 0.00 34.95 29.83 3kng s ARG 19 CO 0.05 -0.36 0.22 -0.06 -0.81 0.00 0.00 175.30 174.34 3kng s PHE 20 N 1.54 3.62 -0.26 5.12 0.40 0.60 -1.39 117.98 127.60 3kng s PHE 20 Ca 0.04 0.65 -0.04 0.00 -0.60 0.00 0.00 56.93 56.98 3kng s PHE 20 Cb -0.16 -2.07 0.02 0.00 0.51 0.00 0.00 43.02 41.32 3kng s PHE 20 CO 0.03 0.66 -0.01 0.99 0.70 0.00 0.00 175.22 177.60 3kng s THR 21 N -0.88 3.33 -0.19 0.64 2.01 0.09 -2.16 115.64 118.47 3kng s THR 21 Ca 0.17 -0.86 -0.20 0.00 0.31 0.00 0.00 61.69 61.11 3kng s THR 21 Cb -0.13 -2.69 -0.03 0.00 0.01 0.00 0.00 72.50 69.66 3kng s THR 21 CO 0.06 0.17 0.58 -0.69 -0.69 0.00 0.00 174.62 174.06 3kng s VAL 22 N 1.40 5.06 -0.15 3.82 1.01 0.40 -1.17 120.40 130.77 3kng s VAL 22 Ca 0.01 1.10 0.17 0.00 0.00 0.00 0.00 61.98 63.27 3kng s VAL 22 Cb -0.17 -3.90 -0.25 0.00 0.00 0.00 0.00 36.38 32.05 3kng s VAL 22 CO -0.02 0.15 0.43 1.41 0.00 0.00 0.00 175.10 177.08 3kng n HIS 23 N 4.86 0.00 -1.61 5.22 8.25 0.54 -4.80 115.22 127.68 3kng n HIS 23 Ca -0.03 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.43 3kng n HIS 23 Cb 0.50 -0.33 0.00 0.00 1.12 0.00 0.00 29.99 31.28 3kng n HIS 23 CO 0.00 0.00 0.00 0.41 0.64 0.00 0.00 176.34 177.39 3kng n GLY 24 N 1.50 0.85 3.71 -1.41 0.00 -0.82 -5.03 105.19 103.99 3kng n GLY 24 Ca -0.02 -1.91 -0.42 0.00 0.00 0.00 0.00 46.02 43.67 3kng n GLY 24 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3kng s ALA 25 N -2.76 3.49 0.35 4.61 0.00 -1.26 -4.94 121.76 121.26 3kng s ALA 25 Ca 0.00 0.93 0.06 0.00 0.00 0.00 0.00 51.96 52.95 3kng s ALA 25 Cb 0.00 -3.50 0.73 0.00 0.00 0.00 0.00 23.12 20.35 3kng s ALA 25 CO 0.00 -0.59 1.92 -1.35 0.00 0.00 0.00 175.76 175.74 3kng h PRO 26 N 7.00 0.76 -0.77 0.00 0.11 -1.95 -0.52 132.00 136.63 3kng h PRO 26 Ca -0.41 -0.05 -0.01 0.00 0.11 0.00 0.00 66.00 65.65 3kng h PRO 26 Cb 1.20 -0.17 -0.04 0.00 0.11 0.00 0.00 31.00 32.11 3kng h PRO 26 CO 0.85 0.50 0.46 0.00 -0.21 0.00 0.00 178.00 179.59 3kng h ALA 27 N 1.59 0.98 -0.38 -0.75 0.00 -1.96 -0.62 119.26 118.13 3kng h ALA 27 Ca 0.37 -0.10 -0.16 0.00 0.00 0.00 0.00 54.91 55.03 3kng h ALA 27 Cb 0.41 -0.31 -0.01 0.00 0.00 0.00 0.00 17.79 17.88 3kng h ALA 27 CO -0.14 0.46 -0.39 1.49 0.00 0.00 0.00 179.25 180.67 3kng h GLU 28 N 1.06 0.92 -0.30 0.00 4.81 -1.78 -2.26 114.58 117.02 3kng h GLU 28 Ca 0.28 -0.48 0.03 0.00 -0.13 0.00 0.00 59.36 59.05 3kng h GLU 28 Cb -0.02 0.02 -0.03 0.00 0.63 0.00 0.00 28.75 29.35 3kng h GLU 28 CO -0.05 1.14 0.12 0.35 -0.73 0.00 0.00 179.01 179.84 3kng h PHE 29 N 0.75 0.23 -0.51 0.92 3.57 -0.83 -0.53 116.94 120.53 3kng h PHE 29 Ca 0.06 0.01 -0.05 0.00 3.53 0.00 0.00 57.97 61.52 3kng h PHE 29 Cb 0.98 -0.06 -0.02 0.00 2.79 0.00 0.00 35.95 39.64 3kng h PHE 29 CO 0.06 0.11 0.11 0.93 -2.23 0.00 0.00 178.31 177.30 3kng h GLU 30 N 0.27 0.79 -0.15 1.11 5.08 -1.06 0.23 114.58 120.84 3kng h GLU 30 Ca 0.13 -0.16 -0.04 0.00 -1.00 0.00 0.00 59.36 58.29 3kng h GLU 30 Cb 0.08 -0.12 -0.00 0.00 0.50 0.00 0.00 28.75 29.20 3kng h GLU 30 CO -0.11 0.72 -0.05 1.03 -1.00 0.00 0.00 179.01 179.59 3kng h SER 31 N 0.76 0.31 -0.56 1.42 0.87 -1.14 -1.36 113.55 113.84 3kng h SER 31 Ca 0.17 -0.39 -0.11 0.00 -1.23 0.00 0.00 61.79 60.23 3kng h SER 31 Cb 0.30 -0.09 -0.02 0.00 -0.44 0.00 0.00 62.40 62.15 3kng h SER 31 CO -0.00 0.63 -0.06 0.58 -0.53 0.00 0.00 176.83 177.45 3kng h VAL 32 N -0.00 1.27 -0.62 2.23 2.07 -0.93 -2.94 116.25 117.31 3kng h VAL 32 Ca 0.04 -1.22 -0.00 0.00 0.82 0.00 0.00 66.70 66.34 3kng h VAL 32 Cb 0.50 0.89 -0.03 0.00 -1.52 0.00 0.00 31.29 31.13 3kng h VAL 32 CO 0.02 0.44 0.39 0.15 0.02 0.00 0.00 177.57 178.58 3kng h PHE 33 N 0.94 0.81 -0.99 1.57 3.57 -0.53 -2.21 116.94 120.10 3kng h PHE 33 Ca 0.15 0.00 0.07 0.00 3.53 0.00 0.00 57.97 61.73 3kng h PHE 33 Cb 0.63 -0.27 -0.07 0.00 2.79 0.00 0.00 35.95 39.03 3kng h PHE 33 CO 0.04 0.54 0.64 0.00 -2.23 0.00 0.00 178.31 177.30 3kng h ALA 34 N 1.20 1.44 -0.49 2.41 0.00 -1.10 0.22 119.26 122.95 3kng h ALA 34 Ca 0.22 -0.02 -0.13 0.00 0.00 0.00 0.00 54.91 54.99 3kng h ALA 34 Cb -0.04 -0.29 -0.01 0.00 0.00 0.00 0.00 17.79 17.44 3kng h ALA 34 CO -0.04 0.40 -0.19 0.00 0.00 0.00 0.00 179.25 179.42 3kng h ARG 35 N 1.13 0.99 -0.54 0.00 3.08 -1.33 -1.40 114.38 116.31 3kng h ARG 35 Ca 0.43 -0.41 -0.10 0.00 0.07 0.00 0.00 59.98 59.97 3kng h ARG 35 Cb 0.21 -0.04 -0.02 0.00 0.08 0.00 0.00 29.97 30.21 3kng h ARG 35 CO -0.18 1.09 -0.06 1.15 -1.07 0.00 0.00 179.97 180.90 3kng h THR 36 N 0.85 1.27 -0.66 2.04 2.02 -0.71 -1.60 112.91 116.12 3kng h THR 36 Ca 0.11 -1.20 -0.04 0.00 0.77 0.00 0.00 66.41 66.05 3kng h THR 36 Cb 0.76 0.95 -0.03 0.00 -1.74 0.00 0.00 68.15 68.09 3kng h THR 36 CO 0.06 0.43 0.26 0.00 0.37 0.00 0.00 175.52 176.64 3kng h ALA 37 N 0.94 0.86 -0.90 6.16 0.00 -0.53 -2.02 119.26 123.76 3kng h ALA 37 Ca 0.15 -0.18 -0.01 0.00 0.00 0.00 0.00 54.91 54.87 3kng h ALA 37 Cb 0.62 -0.26 -0.04 0.00 0.00 0.00 0.00 17.79 18.11 3kng h ALA 37 CO 0.04 0.48 0.52 0.00 0.00 0.00 0.00 179.25 180.29 3kng h ALA 38 N 1.11 1.15 -0.34 0.00 0.00 -1.11 0.13 119.26 120.20 3kng h ALA 38 Ca 0.22 -0.11 0.03 0.00 0.00 0.00 0.00 54.91 55.05 3kng h ALA 38 Cb 0.21 -0.36 -0.03 0.00 0.00 0.00 0.00 17.79 17.61 3kng h ALA 38 CO -0.02 0.63 0.14 0.35 0.00 0.00 0.00 179.25 180.35 3kng h PHE 39 N 1.25 0.25 -0.07 0.00 3.04 -0.91 -2.82 116.94 117.68 3kng h PHE 39 Ca 0.32 0.02 -0.15 0.00 3.98 0.00 0.00 57.97 62.14 3kng h PHE 39 Cb -0.02 -0.06 -0.01 0.00 2.56 0.00 0.00 35.95 38.41 3kng h PHE 39 CO 0.00 0.12 -0.61 0.74 -2.02 0.00 0.00 178.31 176.55 3kng h PHE 40 N 0.30 0.33 0.00 0.41 0.04 -1.01 -3.13 116.94 113.89 3kng h PHE 40 Ca 0.15 -0.13 -0.01 0.00 2.80 0.00 0.00 57.97 60.78 3kng h PHE 40 Cb 0.10 -0.06 -0.00 0.00 2.20 0.00 0.00 35.95 38.19 3kng h PHE 40 CO -0.12 0.80 -0.06 0.00 -0.60 0.00 0.00 178.31 178.33 3kng h ALA 41 N 1.18 1.29 0.00 2.45 0.00 -0.51 -1.52 119.26 122.15 3kng h ALA 41 Ca -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 54.91 54.85 3kng h ALA 41 Cb 1.11 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.89 3kng h ALA 41 CO 0.09 0.07 -0.10 0.54 0.00 0.00 0.00 179.25 179.85 3kng n ARG 42 N -3.58 0.16 -2.76 0.00 1.74 -1.09 -4.85 116.66 106.28 3kng n ARG 42 Ca -0.02 0.11 -0.38 0.00 -0.77 0.00 0.00 57.85 56.80 3kng n ARG 42 Cb 0.17 -1.67 -0.06 0.00 -1.02 0.00 0.00 32.46 29.88 3kng n ARG 42 CO 0.00 0.00 0.00 -0.65 -1.52 0.00 0.00 177.63 175.46 3kng s GLN 43 N -3.07 4.63 0.31 5.56 -1.52 -0.57 -4.99 119.66 120.01 3kng s GLN 43 Ca 0.11 1.38 -0.29 0.00 -1.95 0.00 0.00 55.36 54.61 3kng s GLN 43 Cb 0.15 -2.90 -0.12 0.00 -0.22 0.00 0.00 33.01 29.92 3kng s GLN 43 CO 0.60 0.32 1.44 -2.30 -0.25 0.00 0.00 175.29 175.09 3kng n PRO 44 N 0.75 2.38 -0.25 2.91 -0.02 -1.26 -2.58 135.00 136.93 3kng n PRO 44 Ca 0.01 0.84 0.00 0.00 -2.02 0.00 0.00 63.50 62.33 3kng n PRO 44 Cb 0.49 -2.52 0.00 0.00 -0.02 0.00 0.00 33.50 31.45 3kng n PRO 44 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3kng n GLY 45 N 1.37 1.16 3.72 -1.23 0.00 -1.26 -4.80 105.19 104.15 3kng n GLY 45 Ca 0.06 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.67 3kng n GLY 45 CO 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 173.32 173.20 3kng s PHE 46 N -2.76 3.15 -0.11 1.61 5.36 -1.06 -0.56 117.98 123.60 3kng s PHE 46 Ca 0.00 0.82 -0.12 0.00 -0.96 0.00 0.00 56.93 56.66 3kng s PHE 46 Cb 0.00 -3.80 -0.04 0.00 -0.34 0.00 0.00 43.02 38.84 3kng s PHE 46 CO 0.00 -2.86 -0.24 0.28 -1.46 0.00 0.00 175.22 170.93 3kng n VAL 47 N 3.79 1.23 -3.54 3.12 0.31 -0.07 -4.89 118.33 118.28 3kng n VAL 47 Ca 0.12 0.22 -0.08 0.00 -0.01 0.00 0.00 64.34 64.59 3kng n VAL 47 Cb 0.40 -2.09 -0.02 0.00 -0.91 0.00 0.00 33.84 31.23 3kng n VAL 47 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 3kng s ARG 48 N -2.47 0.99 0.06 5.55 1.70 -1.18 -5.00 118.95 118.60 3kng s ARG 48 Ca -0.20 -0.41 -0.07 0.00 -0.47 0.00 0.00 55.73 54.58 3kng s ARG 48 Cb 0.03 0.43 -0.01 0.00 -0.57 0.00 0.00 34.95 34.83 3kng s ARG 48 CO 0.30 -0.44 0.13 -3.38 -1.08 0.00 0.00 175.30 170.83 3kng s HIS 49 N -3.28 0.20 -0.06 5.89 -3.43 -1.26 -0.29 115.29 113.06 3kng s HIS 49 Ca 0.06 -0.58 -0.01 0.00 -0.80 0.00 0.00 55.06 53.73 3kng s HIS 49 Cb -0.01 -0.13 0.03 0.00 -1.43 0.00 0.00 32.58 31.04 3kng s HIS 49 CO -0.08 -0.45 -0.00 0.99 -2.00 0.00 0.00 174.74 173.20 3kng s THR 50 N -3.31 0.33 -0.19 -5.38 2.01 -0.07 -4.99 115.64 104.05 3kng s THR 50 Ca 0.01 0.10 -0.20 0.00 0.31 0.00 0.00 61.69 61.91 3kng s THR 50 Cb 0.03 -0.46 -0.03 0.00 0.01 0.00 0.00 72.50 72.05 3kng s THR 50 CO -0.08 0.23 0.59 -0.22 -0.69 0.00 0.00 174.62 174.45 3kng s LEU 51 N 1.64 4.16 -0.03 4.42 2.96 -1.26 -1.64 118.68 128.92 3kng s LEU 51 Ca -0.00 0.81 0.04 0.00 -0.22 0.00 0.00 54.13 54.75 3kng s LEU 51 Cb -0.13 -2.84 -0.03 0.00 0.50 0.00 0.00 46.19 43.70 3kng s LEU 51 CO -0.03 -0.22 -0.12 -0.76 -1.32 0.00 0.00 176.35 173.89 3kng s LEU 52 N 1.69 2.86 -0.12 -0.68 1.43 0.95 -4.99 118.68 119.82 3kng s LEU 52 Ca 0.28 -0.19 -0.00 0.00 -1.03 0.00 0.00 54.13 53.19 3kng s LEU 52 Cb -0.16 -1.61 -0.02 0.00 0.03 0.00 0.00 46.19 44.43 3kng s LEU 52 CO 0.11 0.33 -0.10 -0.60 0.23 0.00 0.00 176.35 176.31 3kng s ARG 53 N -0.94 3.26 0.16 1.70 3.52 -1.26 -0.80 118.95 124.57 3kng s ARG 53 Ca 0.13 -0.63 -0.31 0.00 -0.13 0.00 0.00 55.73 54.78 3kng s ARG 53 Cb -0.11 -2.66 -0.10 0.00 -1.56 0.00 0.00 34.95 30.53 3kng s ARG 53 CO 0.02 0.33 1.54 -2.00 -0.81 0.00 0.00 175.30 174.39 3kng s GLU 54 N 0.06 4.23 0.34 5.12 2.12 -0.11 -4.94 118.70 125.52 3kng s GLU 54 Ca -0.04 2.32 -0.28 0.00 0.36 0.00 0.00 54.97 57.33 3kng s GLU 54 Cb -0.14 -3.18 -0.12 0.00 0.26 0.00 0.00 34.13 30.95 3kng s GLU 54 CO 0.04 -0.58 1.39 0.54 -0.54 0.00 0.00 175.26 176.10 3kng n ARG 55 N 4.00 2.35 -1.33 4.30 1.74 -1.26 -2.44 116.66 124.02 3kng n ARG 55 Ca 0.14 0.83 -0.11 0.00 -0.77 0.00 0.00 57.85 57.93 3kng n ARG 55 Cb 0.39 -2.48 -0.05 0.00 -1.02 0.00 0.00 32.46 29.30 3kng n ARG 55 CO 0.00 0.00 0.00 -0.25 -1.52 0.00 0.00 177.63 175.86 3kng n ASP 56 N 0.84 -5.21 -4.17 0.55 10.43 -1.26 -4.98 116.55 112.75 3kng n ASP 56 Ca 0.04 0.28 -0.19 0.00 2.57 0.00 0.00 54.79 57.50 3kng n ASP 56 Cb 0.37 -3.72 -0.12 0.00 1.84 0.00 0.00 41.12 39.49 3kng n ASP 56 CO 0.00 0.00 0.00 -0.54 -1.07 0.00 0.00 177.20 175.59 3kng s LYS 57 N -2.85 0.84 -0.10 -1.24 1.02 -1.02 -5.06 119.74 111.33 3kng s LYS 57 Ca 0.00 -0.94 0.18 0.00 0.02 0.00 0.00 55.97 55.23 3kng s LYS 57 Cb 0.00 -0.85 -0.25 0.00 -0.52 0.00 0.00 37.83 36.21 3kng s LYS 57 CO 0.00 0.19 0.34 -0.25 -0.92 0.00 0.00 175.35 174.72 3kng n ASP 58 N 1.33 0.21 -0.13 2.83 8.00 -1.26 -4.66 116.55 122.87 3kng n ASP 58 Ca -0.21 0.09 0.07 0.00 0.71 0.00 0.00 54.79 55.45 3kng n ASP 58 Cb 0.54 1.03 0.11 0.00 -0.02 0.00 0.00 41.12 42.77 3kng n ASP 58 CO 0.00 0.00 0.00 0.59 -0.39 0.00 0.00 177.20 177.40 3kng n ASN 59 N -2.67 2.37 -4.19 -2.24 3.02 -1.26 -4.80 115.26 105.49 3kng n ASN 59 Ca -0.21 -2.71 -0.33 0.00 -0.03 0.00 0.00 54.58 51.30 3kng n ASN 59 Cb 0.95 -0.30 -0.16 0.00 -0.61 0.00 0.00 39.78 39.66 3kng n ASN 59 CO 0.00 0.00 0.00 -0.55 -2.62 0.00 0.00 177.26 174.09 3kng s SER 60 N -2.16 3.41 0.08 6.41 0.15 -1.26 -0.45 113.70 119.88 3kng s SER 60 Ca 0.23 -0.56 0.03 0.00 0.70 0.00 0.00 55.95 56.34 3kng s SER 60 Cb 0.19 -1.53 -0.03 0.00 -1.71 0.00 0.00 66.02 62.94 3kng s SER 60 CO 0.03 0.04 -0.08 -0.31 1.20 0.00 0.00 173.24 174.12 3kng s TYR 61 N 1.07 0.89 -0.04 3.44 1.51 -0.92 -0.93 117.35 122.36 3kng s TYR 61 Ca -0.01 -0.68 0.01 0.00 -1.01 0.00 0.00 57.07 55.39 3kng s TYR 61 Cb -0.14 -0.51 0.02 0.00 -0.11 0.00 0.00 41.96 41.22 3kng s TYR 61 CO -0.06 -0.07 -0.06 0.08 -1.11 0.00 0.00 175.55 174.34 3kng s VAL 62 N -2.42 0.60 -0.12 0.71 1.01 0.02 -0.30 120.40 119.90 3kng s VAL 62 Ca 0.02 -0.18 -0.03 0.00 0.00 0.00 0.00 61.98 61.79 3kng s VAL 62 Cb -0.03 -0.60 -0.03 0.00 0.00 0.00 0.00 36.38 35.72 3kng s VAL 62 CO -0.01 0.23 -0.03 0.21 0.00 0.00 0.00 175.10 175.50 3kng s ASN 63 N 0.73 4.95 -0.20 3.32 2.47 0.02 -0.04 114.94 126.19 3kng s ASN 63 Ca -0.10 -0.02 0.00 0.00 0.42 0.00 0.00 52.86 53.16 3kng s ASN 63 Cb -0.13 -1.59 0.02 0.00 -1.45 0.00 0.00 41.25 38.10 3kng s ASN 63 CO 0.01 0.27 -0.14 -0.63 -3.72 0.00 0.00 177.10 172.88 3kng s ILE 64 N -0.21 2.41 -0.06 -5.21 -1.09 -0.65 -1.15 121.20 115.24 3kng s ILE 64 Ca 0.04 -0.95 0.03 0.00 -2.23 0.00 0.00 60.65 57.54 3kng s ILE 64 Cb -0.13 -2.10 0.01 0.00 -1.58 0.00 0.00 42.46 38.66 3kng s ILE 64 CO 0.02 0.41 -0.13 0.00 -1.23 0.00 0.00 174.94 174.02 3kng s ALA 65 N 1.31 1.26 -0.12 9.38 0.00 -0.23 -0.89 121.76 132.48 3kng s ALA 65 Ca 0.03 -0.46 -0.03 0.00 0.00 0.00 0.00 51.96 51.50 3kng s ALA 65 Cb -0.14 -0.52 -0.03 0.00 0.00 0.00 0.00 23.12 22.42 3kng s ALA 65 CO -0.09 0.15 -0.02 0.08 0.00 0.00 0.00 175.76 175.88 3kng s VAL 66 N 0.48 4.14 0.07 0.00 1.01 0.60 -0.34 120.40 126.35 3kng s VAL 66 Ca -0.11 -0.29 0.08 0.00 0.00 0.00 0.00 61.98 61.65 3kng s VAL 66 Cb -0.14 -2.77 -0.03 0.00 0.00 0.00 0.00 36.38 33.44 3kng s VAL 66 CO 0.03 0.55 -0.21 0.26 0.00 0.00 0.00 175.10 175.73 3kng s TRP 67 N -0.30 1.80 0.33 5.22 0.52 -0.24 -0.89 118.94 125.38 3kng s TRP 67 Ca 0.06 -0.39 0.03 0.00 0.02 0.00 0.00 56.10 55.82 3kng s TRP 67 Cb -0.12 -1.03 0.64 0.00 -1.15 0.00 0.00 33.47 31.80 3kng s TRP 67 CO 0.02 0.14 1.94 1.79 0.02 0.00 0.00 176.95 180.86 3kng h THR 68 N 4.24 1.05 -3.06 2.01 1.35 -1.13 -1.79 112.91 115.58 3kng h THR 68 Ca -0.44 -0.30 0.03 0.00 -0.55 0.00 0.00 66.41 65.15 3kng h THR 68 Cb 1.17 0.09 -0.04 0.00 -1.73 0.00 0.00 68.15 67.64 3kng h THR 68 CO 0.42 0.16 0.22 1.51 -0.25 0.00 0.00 175.52 177.58 3kng s ASP 69 N -6.13 -0.15 0.22 5.36 -4.77 -1.26 -2.58 116.67 107.36 3kng s ASP 69 Ca -0.11 -0.80 -0.05 0.00 -3.30 0.00 0.00 52.55 48.29 3kng s ASP 69 Cb 0.19 0.76 0.21 0.00 -1.09 0.00 0.00 42.92 43.00 3kng s ASP 69 CO 0.78 -1.44 1.70 -0.74 0.70 0.00 0.00 175.17 176.17 3kng h HIS 70 N 2.02 0.97 -0.77 2.11 -0.00 -1.89 -2.94 115.15 114.65 3kng h HIS 70 Ca -0.23 -0.16 -0.04 0.00 -0.00 0.00 0.00 60.37 59.94 3kng h HIS 70 Cb 1.25 -0.26 -0.03 0.00 -0.00 0.00 0.00 27.41 28.37 3kng h HIS 70 CO 0.73 0.89 0.34 -0.44 -0.00 0.00 0.00 177.93 179.45 3kng h ASP 71 N 0.82 1.04 -0.62 3.26 3.32 -1.97 -0.81 116.42 121.46 3kng h ASP 71 Ca 0.15 -0.16 -0.04 0.00 0.02 0.00 0.00 57.03 57.00 3kng h ASP 71 Cb 0.54 -0.27 -0.03 0.00 0.22 0.00 0.00 39.33 39.79 3kng h ASP 71 CO 0.03 0.91 0.23 0.00 -1.72 0.00 0.00 179.24 178.68 3kng h ALA 72 N 1.17 0.81 -0.44 3.45 0.00 -1.87 -0.79 119.26 121.59 3kng h ALA 72 Ca 0.26 -0.19 -0.01 0.00 0.00 0.00 0.00 54.91 54.97 3kng h ALA 72 Cb 0.17 -0.24 -0.02 0.00 0.00 0.00 0.00 17.79 17.70 3kng h ALA 72 CO -0.03 0.45 0.22 0.35 0.00 0.00 0.00 179.25 180.25 3kng h PHE 73 N 0.88 0.63 -0.59 0.00 3.57 -1.32 -2.06 116.94 118.05 3kng h PHE 73 Ca 0.20 -0.03 -0.04 0.00 3.53 0.00 0.00 57.97 61.64 3kng h PHE 73 Cb 0.24 -0.20 -0.03 0.00 2.79 0.00 0.00 35.95 38.76 3kng h PHE 73 CO 0.02 0.50 0.21 0.00 -2.23 0.00 0.00 178.31 176.81 3kng h ARG 74 N 0.58 0.90 -0.60 1.11 3.08 -0.96 -1.75 114.38 116.73 3kng h ARG 74 Ca 0.15 -0.18 -0.06 0.00 0.07 0.00 0.00 59.98 59.96 3kng h ARG 74 Cb 0.10 -0.14 -0.03 0.00 0.08 0.00 0.00 29.97 29.98 3kng h ARG 74 CO -0.02 0.78 0.12 0.00 -1.07 0.00 0.00 179.97 179.78 3kng h ARG 75 N 0.82 0.96 -0.17 0.04 3.08 -1.06 -2.06 114.38 115.98 3kng h ARG 75 Ca 0.19 -0.22 -0.03 0.00 0.07 0.00 0.00 59.98 59.99 3kng h ARG 75 Cb 0.24 -0.13 -0.01 0.00 0.08 0.00 0.00 29.97 30.15 3kng h ARG 75 CO -0.01 0.87 -0.02 0.00 -1.07 0.00 0.00 179.97 179.74 3kng h ALA 76 N 1.22 0.24 -0.01 0.04 0.00 -1.22 -2.98 119.26 116.55 3kng h ALA 76 Ca 0.19 -0.22 0.00 0.00 0.00 0.00 0.00 54.91 54.88 3kng h ALA 76 Cb 0.36 -0.06 -0.00 0.00 0.00 0.00 0.00 17.79 18.09 3kng h ALA 76 CO 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 179.25 179.17 3kng h LEU 77 N 0.05 0.00 -0.01 0.00 3.38 -1.17 -2.45 115.31 115.10 3kng h LEU 77 Ca 0.05 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.02 3kng h LEU 77 Cb 0.43 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.18 3kng h LEU 77 CO 0.01 0.00 -0.23 0.00 0.09 0.00 0.00 178.44 178.31 3kng n ALA 78 N -2.52 2.91 -1.71 1.53 0.00 -0.79 -4.87 120.51 115.06 3kng n ALA 78 Ca -0.03 -0.22 -0.43 0.00 0.00 0.00 0.00 53.44 52.76 3kng n ALA 78 Cb 0.09 -1.30 -0.02 0.00 0.00 0.00 0.00 19.45 18.22 3kng n ALA 78 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 177.50 178.54 3kng n GLN 79 N -1.48 2.47 0.22 0.00 1.13 -0.93 -4.88 117.38 113.91 3kng n GLN 79 Ca 0.07 0.88 0.08 0.00 -1.94 0.00 0.00 57.00 56.09 3kng n GLN 79 Cb 0.34 -2.63 0.62 0.00 0.11 0.00 0.00 30.24 28.67 3kng n GLN 79 CO 0.00 0.00 0.00 -1.00 -1.44 0.00 0.00 177.06 174.62 3kng h PRO 80 N 4.97 0.06 0.00 -1.09 0.13 -1.91 -1.37 132.00 132.79 3kng h PRO 80 Ca -0.46 -0.00 -0.01 0.00 -0.87 0.00 0.00 66.00 64.66 3kng h PRO 80 Cb 1.24 -0.01 -0.00 0.00 0.13 0.00 0.00 31.00 32.35 3kng h PRO 80 CO 0.81 0.04 -0.07 0.78 -0.23 0.00 0.00 178.00 179.33 3kng h GLY 81 N 0.06 0.00 1.55 1.56 0.00 -1.95 -2.78 103.07 101.51 3kng h GLY 81 Ca 0.03 0.00 -0.07 0.00 0.00 0.00 0.00 47.33 47.29 3kng h GLY 81 CO -0.00 0.00 -0.08 -2.75 0.00 0.00 0.00 176.54 173.70 3kng h PHE 82 N 0.00 0.58 -0.17 5.60 3.57 -1.56 -3.31 116.94 121.66 3kng h PHE 82 Ca -0.00 -0.08 0.03 0.00 3.53 0.00 0.00 57.97 61.45 3kng h PHE 82 Cb 0.21 -0.16 -0.03 0.00 2.79 0.00 0.00 35.95 38.76 3kng h PHE 82 CO 0.00 0.62 -0.00 -0.07 -2.23 0.00 0.00 178.31 176.62 3kng h LEU 83 N 0.51 -0.07 -1.22 0.59 3.38 -1.63 0.15 115.31 117.01 3kng h LEU 83 Ca 0.10 0.04 -0.08 0.00 0.09 0.00 0.00 57.88 58.02 3kng h LEU 83 Cb 0.45 0.07 -0.01 0.00 0.09 0.00 0.00 40.66 41.26 3kng h LEU 83 CO 0.02 -0.01 -0.39 1.55 0.09 0.00 0.00 178.44 179.70 3kng h PRO 84 N 0.05 0.00 -0.31 1.13 0.13 -1.77 -1.72 132.00 129.51 3kng h PRO 84 Ca 0.08 0.00 -0.01 0.00 -0.87 0.00 0.00 66.00 65.19 3kng h PRO 84 Cb 0.10 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 31.21 3kng h PRO 84 CO -0.13 0.39 0.14 0.45 -0.23 0.00 0.00 178.00 178.62 3kng h HIS 85 N 0.00 0.46 -0.72 1.56 3.86 -1.43 -1.98 115.15 116.91 3kng h HIS 85 Ca -0.00 -0.03 0.01 0.00 -1.16 0.00 0.00 60.37 59.19 3kng h HIS 85 Cb 0.69 -0.14 -0.04 0.00 1.06 0.00 0.00 27.41 28.99 3kng h HIS 85 CO 0.00 0.42 0.47 0.00 0.86 0.00 0.00 177.93 179.68 3kng h ALA 86 N 0.99 0.91 -0.47 2.45 0.00 -0.58 -1.49 119.26 121.07 3kng h ALA 86 Ca 0.11 -0.04 0.05 0.00 0.00 0.00 0.00 54.91 55.02 3kng h ALA 86 Cb 0.14 -0.28 -0.04 0.00 0.00 0.00 0.00 17.79 17.61 3kng h ALA 86 CO -0.01 0.30 0.22 1.15 0.00 0.00 0.00 179.25 180.91 3kng h THR 87 N 0.95 0.93 -0.48 0.00 2.02 -1.17 -0.41 112.91 114.75 3kng h THR 87 Ca 0.27 -0.15 -0.06 0.00 0.77 0.00 0.00 66.41 67.23 3kng h THR 87 Cb -0.08 0.46 -0.02 0.00 -1.74 0.00 0.00 68.15 66.77 3kng h THR 87 CO -0.07 0.08 0.05 0.00 0.37 0.00 0.00 175.52 175.95 3kng h ALA 88 N 1.27 0.64 -0.20 6.16 0.00 -0.97 -2.60 119.26 123.56 3kng h ALA 88 Ca 0.21 -0.25 -0.18 0.00 0.00 0.00 0.00 54.91 54.68 3kng h ALA 88 Cb 0.14 -0.18 -0.00 0.00 0.00 0.00 0.00 17.79 17.75 3kng h ALA 88 CO -0.17 0.40 -0.62 1.25 0.00 0.00 0.00 179.25 180.12 3kng h LEU 89 N 0.68 0.79 -0.54 0.00 5.85 -1.07 -3.08 115.31 117.94 3kng h LEU 89 Ca 0.14 -0.45 0.00 0.00 0.84 0.00 0.00 57.88 58.41 3kng h LEU 89 Cb 0.44 -0.23 0.00 0.00 0.37 0.00 0.00 40.66 41.24 3kng h LEU 89 CO 0.02 1.21 0.00 0.03 -0.34 0.00 0.00 178.44 179.36 3kng h ARG 90 N 0.51 0.00 0.00 1.25 3.08 -1.08 -2.36 114.38 115.79 3kng h ARG 90 Ca -0.01 0.00 -0.02 0.00 0.07 0.00 0.00 59.98 60.02 3kng h ARG 90 Cb 1.20 0.00 -0.00 0.00 0.08 0.00 0.00 29.97 31.25 3kng h ARG 90 CO 0.12 0.00 -0.10 0.00 -1.07 0.00 0.00 179.97 178.93 3kng h ALA 91 N 2.24 1.17 0.00 0.04 0.00 -1.36 -3.25 119.26 118.10 3kng h ALA 91 Ca 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 54.91 54.82 3kng h ALA 91 Cb 0.61 -0.02 0.00 0.00 0.00 0.00 0.00 17.79 18.38 3kng h ALA 91 CO 0.00 0.12 -0.75 1.28 0.00 0.00 0.00 179.25 179.91 3kng n LEU 92 N -3.45 0.35 -3.58 0.00 4.77 -0.92 -4.74 117.00 109.44 3kng n LEU 92 Ca -0.01 -0.37 -0.16 0.00 -0.03 0.00 0.00 56.01 55.44 3kng n LEU 92 Cb 0.25 0.00 -0.06 0.00 -2.33 0.00 0.00 43.42 41.28 3kng n LEU 92 CO 0.29 0.09 0.32 -0.94 -1.33 0.00 0.00 177.39 175.82 3kng s SER 93 N -2.29 -0.52 0.24 -1.43 1.04 -1.01 -0.34 113.70 109.39 3kng s SER 93 Ca 0.02 0.47 0.07 0.00 0.48 0.00 0.00 55.95 56.99 3kng s SER 93 Cb 0.07 0.49 -0.04 0.00 0.10 0.00 0.00 66.02 66.64 3kng s SER 93 CO 0.42 -0.61 0.19 0.42 0.98 0.00 0.00 173.24 174.64 3kng s THR 94 N -1.52 4.44 0.01 2.02 -4.23 -0.32 -4.37 115.64 111.67 3kng s THR 94 Ca -0.10 -1.37 -0.14 0.00 -1.18 0.00 0.00 61.69 58.90 3kng s THR 94 Cb -0.01 -3.38 0.02 0.00 1.34 0.00 0.00 72.50 70.46 3kng s THR 94 CO 0.06 -0.32 0.29 -0.94 -0.54 0.00 0.00 174.62 173.17 3kng s SER 95 N -3.75 -0.14 -0.09 3.99 1.04 -1.26 -0.73 113.70 112.76 3kng s SER 95 Ca 0.33 -0.06 0.03 0.00 0.48 0.00 0.00 55.95 56.72 3kng s SER 95 Cb -0.08 0.32 0.01 0.00 0.10 0.00 0.00 66.02 66.37 3kng s SER 95 CO 0.25 -0.51 -0.18 -1.83 0.98 0.00 0.00 173.24 171.94 3kng s GLU 96 N -1.86 2.40 0.09 4.02 -1.05 -0.49 -4.96 118.70 116.85 3kng s GLU 96 Ca -0.10 -0.65 -0.01 0.00 -0.15 0.00 0.00 54.97 54.06 3kng s GLU 96 Cb -0.03 -1.90 -0.04 0.00 -0.44 0.00 0.00 34.13 31.72 3kng s GLU 96 CO 0.01 0.08 0.01 -3.38 0.95 0.00 0.00 175.26 172.93 3kng s HIS 97 N 0.58 0.68 0.15 4.83 -3.43 -1.26 -0.03 115.29 116.81 3kng s HIS 97 Ca -0.15 -1.14 -0.18 0.00 -0.80 0.00 0.00 55.06 52.78 3kng s HIS 97 Cb -0.17 -0.43 0.04 0.00 -1.43 0.00 0.00 32.58 30.60 3kng s HIS 97 CO 0.05 -0.45 0.48 0.20 -2.00 0.00 0.00 174.74 173.03 3kng s GLY 98 N -2.98 -0.35 -0.12 -1.38 0.00 -0.52 -5.01 107.32 96.96 3kng s GLY 98 Ca 0.15 0.09 -0.02 0.00 0.00 0.00 0.00 44.72 44.95 3kng s GLY 98 CO -0.04 -0.15 -0.06 -2.27 0.00 0.00 0.00 173.10 170.58 3kng s LEU 99 N -2.80 3.16 0.16 0.66 2.96 -1.26 -1.32 118.68 120.24 3kng s LEU 99 Ca 0.03 -0.10 0.06 0.00 -0.22 0.00 0.00 54.13 53.89 3kng s LEU 99 Cb 0.00 -1.73 -0.04 0.00 0.50 0.00 0.00 46.19 44.92 3kng s LEU 99 CO -0.11 0.25 -0.12 -0.36 -1.32 0.00 0.00 176.35 174.69 3kng s PHE 100 N -0.11 1.40 -0.00 5.38 0.40 0.77 -4.96 117.98 120.86 3kng s PHE 100 Ca 0.02 -0.67 0.06 0.00 -0.60 0.00 0.00 56.93 55.74 3kng s PHE 100 Cb -0.13 -0.70 -0.03 0.00 0.51 0.00 0.00 43.02 42.67 3kng s PHE 100 CO 0.03 0.16 -0.17 0.99 0.70 0.00 0.00 175.22 176.93 3kng s THR 101 N -2.97 2.84 0.10 0.64 2.01 -1.26 -0.63 115.64 116.36 3kng s THR 101 Ca 0.16 -0.99 -0.30 0.00 0.31 0.00 0.00 61.69 60.87 3kng s THR 101 Cb 0.00 -2.14 -0.06 0.00 0.01 0.00 0.00 72.50 70.31 3kng s THR 101 CO 0.03 0.46 1.16 0.00 -0.69 0.00 0.00 174.62 175.58 3kng s ALA 102 N -0.82 3.37 -0.17 7.40 0.00 -1.26 -4.94 121.76 125.35 3kng s ALA 102 Ca 0.13 0.83 0.01 0.00 0.00 0.00 0.00 51.96 52.93 3kng s ALA 102 Cb -0.10 -3.41 -0.11 0.00 0.00 0.00 0.00 23.12 19.49 3kng s ALA 102 CO 0.03 -0.36 -0.15 0.54 0.00 0.00 0.00 175.76 175.82 3kng n ARG 103 N 3.41 0.42 -3.84 0.00 5.12 -1.26 -4.65 116.66 115.86 3kng n ARG 103 Ca 0.07 0.10 -0.12 0.00 -1.93 0.00 0.00 57.85 55.97 3kng n ARG 103 Cb 0.46 -1.33 -0.12 0.00 -1.16 0.00 0.00 32.46 30.31 3kng n ARG 103 CO 0.00 0.00 0.00 -0.65 -1.93 0.00 0.00 177.63 175.05 3kng s GLN 104 N -2.33 0.20 -0.03 5.56 -0.21 -1.26 -5.14 119.66 116.45 3kng s GLN 104 Ca -0.23 0.08 -0.05 0.00 0.02 0.00 0.00 55.36 55.18 3kng s GLN 104 Cb 0.06 0.09 0.01 0.00 1.00 0.00 0.00 33.01 34.17 3kng s GLN 104 CO 0.38 -0.03 0.13 -0.08 -2.12 0.00 0.00 175.29 173.57 3kng s THR 105 N -0.17 0.04 -0.01 -0.19 -1.32 -1.26 -5.16 115.64 107.57 3kng s THR 105 Ca -0.02 -0.34 0.02 0.00 -1.21 0.00 0.00 61.69 60.14 3kng s THR 105 Cb -0.02 -0.30 -0.00 0.00 -1.51 0.00 0.00 72.50 70.67 3kng s THR 105 CO 0.00 -0.19 -0.08 -0.76 -2.21 0.00 0.00 174.62 171.39 3kng s LEU 106 N -0.61 1.92 0.68 9.08 1.43 -1.26 -4.20 118.68 125.73 3kng s LEU 106 Ca -0.07 -0.14 -0.13 0.00 -1.03 0.00 0.00 54.13 52.76 3kng s LEU 106 Cb -0.04 -0.42 0.01 0.00 0.03 0.00 0.00 46.19 45.76 3kng s LEU 106 CO 0.01 0.08 1.08 -2.16 0.23 0.00 0.00 176.35 175.58 3kng s PRO 107 N -0.03 2.82 0.00 1.29 0.04 -1.26 -5.33 135.00 132.53 3kng s PRO 107 Ca 0.01 1.16 0.30 0.00 0.04 0.00 0.00 61.00 62.50 3kng s PRO 107 Cb -0.05 -1.97 1.50 0.00 0.04 0.00 0.00 34.50 34.02 3kng s PRO 107 CO -0.00 -1.20 2.00 0.39 0.04 0.00 0.00 177.00 178.22