#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 0.45 -2.74 0.00 3.45 -1.98 -3.46 116.42 112.14 3kng h ASP 12 Ca 0.00 -0.28 -0.58 0.00 0.43 0.00 0.00 57.03 56.60 3kng h ASP 12 Cb 0.00 -0.13 0.09 0.00 -0.56 0.00 0.00 39.33 38.72 3kng h ASP 12 CO 0.00 0.99 0.60 1.21 -1.57 0.00 0.00 179.24 180.48 3kng n GLU 13 N -3.87 2.04 -4.43 3.56 2.13 -1.09 -4.13 120.64 114.85 3kng n GLU 13 Ca -0.04 0.73 -0.27 0.00 0.66 0.00 0.00 57.16 58.24 3kng n GLU 13 Cb 0.67 -2.38 -0.13 0.00 0.27 0.00 0.00 31.44 29.87 3kng n GLU 13 CO 0.00 0.00 0.00 0.14 -0.41 0.00 0.00 177.13 176.86 3kng s VAL 14 N -0.16 2.05 -0.15 6.31 -7.23 -0.56 -4.55 120.40 116.11 3kng s VAL 14 Ca 0.67 -1.62 0.01 0.00 -1.81 0.00 0.00 61.98 59.23 3kng s VAL 14 Cb -0.64 -1.82 0.02 0.00 0.56 0.00 0.00 36.38 34.50 3kng s VAL 14 CO 0.51 0.09 -0.19 -0.89 -0.31 0.00 0.00 175.10 174.30 3kng s THR 15 N -1.04 1.93 -0.20 5.32 2.01 0.17 -0.86 115.64 122.95 3kng s THR 15 Ca 0.11 -0.88 -0.14 0.00 0.31 0.00 0.00 61.69 61.10 3kng s THR 15 Cb -0.10 -1.74 -0.04 0.00 0.01 0.00 0.00 72.50 70.63 3kng s THR 15 CO 0.05 0.52 0.30 0.12 -0.69 0.00 0.00 174.62 174.92 3kng s PHE 16 N 1.13 3.38 -0.19 4.92 5.36 0.95 -0.21 117.98 133.32 3kng s PHE 16 Ca -0.00 0.49 -0.01 0.00 -0.96 0.00 0.00 56.93 56.46 3kng s PHE 16 Cb -0.14 -2.40 0.01 0.00 -0.34 0.00 0.00 43.02 40.14 3kng s PHE 16 CO -0.08 0.08 -0.14 0.08 -1.46 0.00 0.00 175.22 173.70 3kng s VAL 17 N 1.02 2.59 -0.10 3.12 1.01 -0.37 -1.10 120.40 126.56 3kng s VAL 17 Ca 0.15 -0.77 0.01 0.00 0.00 0.00 0.00 61.98 61.37 3kng s VAL 17 Cb -0.14 -2.12 -0.02 0.00 0.00 0.00 0.00 36.38 34.10 3kng s VAL 17 CO 0.06 0.50 -0.13 0.21 0.00 0.00 0.00 175.10 175.73 3kng s ASN 18 N 1.23 4.06 -0.26 3.32 3.84 -0.42 -1.66 114.94 125.04 3kng s ASN 18 Ca 0.03 -0.26 -0.05 0.00 0.21 0.00 0.00 52.86 52.78 3kng s ASN 18 Cb -0.14 -1.32 0.00 0.00 -0.55 0.00 0.00 41.25 39.24 3kng s ASN 18 CO -0.07 0.24 0.02 -0.60 -2.79 0.00 0.00 177.10 173.90 3kng s ARG 19 N -0.08 3.19 -0.14 0.43 3.52 0.87 -1.06 118.95 125.68 3kng s ARG 19 Ca -0.02 -0.77 -0.08 0.00 -0.13 0.00 0.00 55.73 54.74 3kng s ARG 19 Cb -0.14 -3.20 -0.04 0.00 -1.56 0.00 0.00 34.95 30.01 3kng s ARG 19 CO 0.04 -0.34 0.14 -0.06 -0.81 0.00 0.00 175.30 174.27 3kng s PHE 20 N 1.48 3.56 -0.36 5.12 0.40 0.89 -1.47 117.98 127.61 3kng s PHE 20 Ca 0.03 0.49 -0.06 0.00 -0.60 0.00 0.00 56.93 56.79 3kng s PHE 20 Cb -0.16 -1.98 0.05 0.00 0.51 0.00 0.00 43.02 41.44 3kng s PHE 20 CO -0.00 0.65 0.14 0.99 0.70 0.00 0.00 175.22 177.70 3kng s THR 21 N -0.76 3.80 -0.20 0.64 2.01 -0.31 -2.22 115.64 118.61 3kng s THR 21 Ca 0.14 -1.26 -0.29 0.00 0.31 0.00 0.00 61.69 60.59 3kng s THR 21 Cb -0.12 -3.22 0.00 0.00 0.01 0.00 0.00 72.50 69.18 3kng s THR 21 CO 0.03 -0.27 1.04 -0.69 -0.69 0.00 0.00 174.62 174.04 3kng s VAL 22 N 1.38 4.69 -0.13 3.82 1.01 0.59 -2.17 120.40 129.59 3kng s VAL 22 Ca -0.00 2.01 -0.08 0.00 0.00 0.00 0.00 61.98 63.91 3kng s VAL 22 Cb -0.20 -4.30 -0.26 0.00 0.00 0.00 0.00 36.38 31.62 3kng s VAL 22 CO 0.02 -0.14 0.35 1.57 0.00 0.00 0.00 175.10 176.91 3kng n HIS 23 N 6.03 1.24 -0.60 5.22 -0.00 0.15 -4.83 115.22 122.44 3kng n HIS 23 Ca 0.11 0.28 0.00 0.00 -0.00 0.00 0.00 57.72 58.11 3kng n HIS 23 Cb 0.47 -1.16 0.00 0.00 -0.00 0.00 0.00 29.99 29.30 3kng n HIS 23 CO 0.00 0.00 0.00 0.41 -0.00 0.00 0.00 176.34 176.75 3kng n GLY 24 N 1.96 0.38 3.68 1.57 0.00 -0.49 -5.01 105.19 107.28 3kng n GLY 24 Ca -0.32 -1.74 -0.42 0.00 0.00 0.00 0.00 46.02 43.54 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 -3.40 3.56 0.42 4.61 0.00 -1.26 -4.94 121.76 120.74 3kng s ALA 25 Ca 0.00 0.70 0.14 0.00 0.00 0.00 0.00 51.96 52.80 3kng s ALA 25 Cb 0.00 -3.57 1.00 0.00 0.00 0.00 0.00 23.12 20.55 3kng s ALA 25 CO 0.00 -0.90 1.94 -1.35 0.00 0.00 0.00 175.76 175.45 3kng h PRO 26 N 7.78 0.45 -0.50 0.00 0.11 -1.94 -0.70 132.00 137.21 3kng h PRO 26 Ca -0.35 -0.03 -0.09 0.00 0.11 0.00 0.00 66.00 65.64 3kng h PRO 26 Cb 1.16 -0.10 -0.02 0.00 0.11 0.00 0.00 31.00 32.15 3kng h PRO 26 CO 0.90 0.30 -0.07 0.00 -0.21 0.00 0.00 178.00 178.92 3kng h ALA 27 N 1.66 0.94 -0.40 -0.75 0.00 -1.96 -0.70 119.26 118.05 3kng h ALA 27 Ca 0.34 -0.31 -0.12 0.00 0.00 0.00 0.00 54.91 54.81 3kng h ALA 27 Cb 0.67 -0.19 -0.01 0.00 0.00 0.00 0.00 17.79 18.26 3kng h ALA 27 CO -0.11 0.63 -0.21 1.49 0.00 0.00 0.00 179.25 181.04 3kng h GLU 28 N 0.81 0.84 -0.45 0.00 4.81 -1.74 -2.26 114.58 116.58 3kng h GLU 28 Ca 0.14 -0.38 0.05 0.00 -0.13 0.00 0.00 59.36 59.04 3kng h GLU 28 Cb 0.58 -0.02 -0.04 0.00 0.63 0.00 0.00 28.75 29.89 3kng h GLU 28 CO 0.04 1.02 0.20 0.35 -0.73 0.00 0.00 179.01 179.88 3kng h PHE 29 N 0.65 0.36 -0.63 0.92 3.57 -0.93 -0.82 116.94 120.06 3kng h PHE 29 Ca 0.09 0.02 -0.08 0.00 3.53 0.00 0.00 57.97 61.53 3kng h PHE 29 Cb 0.78 -0.09 -0.03 0.00 2.79 0.00 0.00 35.95 39.40 3kng h PHE 29 CO 0.06 0.16 0.08 0.93 -2.23 0.00 0.00 178.31 177.31 3kng h GLU 30 N 0.40 1.03 -0.38 1.11 5.08 -1.07 0.60 114.58 121.34 3kng h GLU 30 Ca 0.20 -0.28 -0.04 0.00 -1.00 0.00 0.00 59.36 58.25 3kng h GLU 30 Cb 0.15 -0.12 -0.02 0.00 0.50 0.00 0.00 28.75 29.27 3kng h GLU 30 CO -0.17 0.96 0.07 1.03 -1.00 0.00 0.00 179.01 179.90 3kng h SER 31 N 0.97 0.60 -0.71 1.42 0.87 -1.13 -0.93 113.55 114.63 3kng h SER 31 Ca 0.19 -0.25 -0.04 0.00 -1.23 0.00 0.00 61.79 60.45 3kng h SER 31 Cb 0.44 -0.16 -0.03 0.00 -0.44 0.00 0.00 62.40 62.21 3kng h SER 31 CO 0.01 0.70 0.27 0.58 -0.53 0.00 0.00 176.83 177.86 3kng h VAL 32 N 0.47 1.25 -0.48 2.23 2.07 -1.00 -2.97 116.25 117.82 3kng h VAL 32 Ca 0.12 -0.81 -0.08 0.00 0.82 0.00 0.00 66.70 66.75 3kng h VAL 32 Cb 0.35 0.45 -0.02 0.00 -1.52 0.00 0.00 31.29 30.55 3kng h VAL 32 CO 0.01 0.32 -0.03 0.15 0.02 0.00 0.00 177.57 178.03 3kng h PHE 33 N 1.02 0.89 -0.74 1.57 3.57 -0.63 -1.59 116.94 121.02 3kng h PHE 33 Ca 0.23 -0.14 0.04 0.00 3.53 0.00 0.00 57.97 61.63 3kng h PHE 33 Cb 0.24 -0.24 -0.05 0.00 2.79 0.00 0.00 35.95 38.69 3kng h PHE 33 CO 0.02 0.83 0.46 0.00 -2.23 0.00 0.00 178.31 177.39 3kng h ALA 34 N 1.20 0.98 -0.12 2.41 0.00 -1.02 0.11 119.26 122.82 3kng h ALA 34 Ca 0.14 -0.02 -0.15 0.00 0.00 0.00 0.00 54.91 54.88 3kng h ALA 34 Cb 0.51 -0.23 -0.01 0.00 0.00 0.00 0.00 17.79 18.06 3kng h ALA 34 CO 0.03 0.23 -0.57 0.00 0.00 0.00 0.00 179.25 178.94 3kng h ARG 35 N 0.89 0.38 -0.19 0.00 3.08 -1.39 -2.01 114.38 115.13 3kng h ARG 35 Ca 0.30 -0.24 -0.00 0.00 0.07 0.00 0.00 59.98 60.11 3kng h ARG 35 Cb 0.06 0.03 -0.01 0.00 0.08 0.00 0.00 29.97 30.13 3kng h ARG 35 CO -0.13 0.84 0.10 1.15 -1.07 0.00 0.00 179.97 180.87 3kng h THR 36 N 0.29 1.11 -0.67 2.04 2.02 -0.74 -1.89 112.91 115.06 3kng h THR 36 Ca 0.00 -0.29 -0.05 0.00 0.77 0.00 0.00 66.41 66.85 3kng h THR 36 Cb 1.08 0.95 -0.03 0.00 -1.74 0.00 0.00 68.15 68.41 3kng h THR 36 CO 0.10 0.10 0.23 0.00 0.37 0.00 0.00 175.52 176.32 3kng h ALA 37 N 0.99 1.14 -0.54 6.16 0.00 -0.71 -1.62 119.26 124.68 3kng h ALA 37 Ca 0.07 -0.20 -0.07 0.00 0.00 0.00 0.00 54.91 54.71 3kng h ALA 37 Cb 0.07 -0.27 -0.02 0.00 0.00 0.00 0.00 17.79 17.57 3kng h ALA 37 CO -0.01 0.60 0.03 0.00 0.00 0.00 0.00 179.25 179.88 3kng h ALA 38 N 1.27 1.05 0.13 0.00 0.00 -1.30 0.73 119.26 121.15 3kng h ALA 38 Ca 0.22 -0.26 -0.00 0.00 0.00 0.00 0.00 54.91 54.86 3kng h ALA 38 Cb 0.25 -0.21 -0.00 0.00 0.00 0.00 0.00 17.79 17.82 3kng h ALA 38 CO -0.01 0.60 -0.09 0.35 0.00 0.00 0.00 179.25 180.10 3kng h PHE 39 N 0.83 -0.22 -0.09 0.00 3.04 -0.88 -2.87 116.94 116.74 3kng h PHE 39 Ca 0.16 -0.00 -0.07 0.00 3.98 0.00 0.00 57.97 62.05 3kng h PHE 39 Cb 0.44 0.08 -0.01 0.00 2.56 0.00 0.00 35.95 39.03 3kng h PHE 39 CO 0.03 -0.14 -0.24 0.74 -2.02 0.00 0.00 178.31 176.67 3kng h PHE 40 N -0.22 0.17 0.00 0.41 0.04 -1.04 -2.24 116.94 114.06 3kng h PHE 40 Ca -0.01 -0.03 0.00 0.00 2.80 0.00 0.00 57.97 60.73 3kng h PHE 40 Cb 0.19 -0.04 0.00 0.00 2.20 0.00 0.00 35.95 38.29 3kng h PHE 40 CO -0.09 0.39 0.00 0.00 -0.60 0.00 0.00 178.31 178.02 3kng h ALA 41 N 1.61 1.00 -0.00 2.45 0.00 -0.71 -1.98 119.26 121.62 3kng h ALA 41 Ca 0.02 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.93 3kng h ALA 41 Cb 0.51 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.30 3kng h ALA 41 CO 0.04 0.00 -0.13 0.54 0.00 0.00 0.00 179.25 179.70 3kng n ARG 42 N -2.97 0.08 -3.26 0.00 1.74 -0.84 -4.90 116.66 106.51 3kng n ARG 42 Ca -0.01 -0.02 -0.39 0.00 -0.77 0.00 0.00 57.85 56.67 3kng n ARG 42 Cb 0.20 -1.50 -0.06 0.00 -1.02 0.00 0.00 32.46 30.08 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 -2.93 4.21 0.35 5.56 -1.52 -0.75 -5.04 119.66 119.54 3kng s GLN 43 Ca 0.15 0.75 -0.29 0.00 -1.95 0.00 0.00 55.36 54.03 3kng s GLN 43 Cb 0.19 -3.23 -0.11 0.00 -0.22 0.00 0.00 33.01 29.64 3kng s GLN 43 CO 0.56 0.63 1.53 -0.35 -0.25 0.00 0.00 175.29 177.41 3kng n PRO 44 N 1.67 2.70 0.00 2.91 -0.04 -1.26 -2.53 135.00 138.45 3kng n PRO 44 Ca -0.10 0.95 0.00 0.00 -0.04 0.00 0.00 63.50 64.31 3kng n PRO 44 Cb 0.51 -2.70 0.00 0.00 -0.04 0.00 0.00 33.50 31.26 3kng n PRO 44 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 3kng n GLY 45 N 1.00 1.40 3.71 0.55 0.00 -1.26 -4.86 105.19 105.73 3kng n GLY 45 Ca 0.03 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.63 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 -2.32 2.95 -0.09 1.61 5.36 -1.05 -0.66 117.98 123.77 3kng s PHE 46 Ca 0.00 0.62 -0.10 0.00 -0.96 0.00 0.00 56.93 56.49 3kng s PHE 46 Cb 0.00 -3.89 -0.03 0.00 -0.34 0.00 0.00 43.02 38.76 3kng s PHE 46 CO 0.00 -3.32 -0.20 0.28 -1.46 0.00 0.00 175.22 170.52 3kng n VAL 47 N 4.15 1.03 -3.65 3.12 0.31 -0.18 -4.89 118.33 118.21 3kng n VAL 47 Ca 0.14 0.25 -0.08 0.00 -0.01 0.00 0.00 64.34 64.65 3kng n VAL 47 Cb 0.40 -1.96 -0.02 0.00 -0.91 0.00 0.00 33.84 31.35 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 -2.22 1.33 0.06 5.55 1.70 -1.19 -5.00 118.95 119.18 3kng s ARG 48 Ca -0.16 -0.65 -0.09 0.00 -0.47 0.00 0.00 55.73 54.36 3kng s ARG 48 Cb 0.02 0.51 0.00 0.00 -0.57 0.00 0.00 34.95 34.91 3kng s ARG 48 CO 0.24 -0.60 0.19 -3.38 -1.08 0.00 0.00 175.30 170.67 3kng s HIS 49 N -3.57 0.11 -0.03 5.89 -3.43 -1.26 -0.77 115.29 112.23 3kng s HIS 49 Ca 0.08 -0.43 -0.01 0.00 -0.80 0.00 0.00 55.06 53.89 3kng s HIS 49 Cb -0.03 -0.05 0.03 0.00 -1.43 0.00 0.00 32.58 31.10 3kng s HIS 49 CO -0.02 -0.48 0.04 0.99 -2.00 0.00 0.00 174.74 173.27 3kng s THR 50 N -3.16 -0.08 -0.25 -5.38 2.01 -0.21 -4.99 115.64 103.58 3kng s THR 50 Ca -0.00 0.32 -0.16 0.00 0.31 0.00 0.00 61.69 62.15 3kng s THR 50 Cb 0.02 -0.12 -0.03 0.00 0.01 0.00 0.00 72.50 72.37 3kng s THR 50 CO -0.07 0.14 0.43 -0.22 -0.69 0.00 0.00 174.62 174.20 3kng s LEU 51 N 1.63 4.07 -0.04 4.42 2.96 -1.26 -1.26 118.68 129.20 3kng s LEU 51 Ca -0.02 0.43 0.01 0.00 -0.22 0.00 0.00 54.13 54.33 3kng s LEU 51 Cb -0.13 -2.53 -0.03 0.00 0.50 0.00 0.00 46.19 44.00 3kng s LEU 51 CO -0.03 -0.19 -0.05 -0.76 -1.32 0.00 0.00 176.35 174.00 3kng s LEU 52 N 1.94 3.25 -0.10 -0.68 1.43 0.11 -4.99 118.68 119.63 3kng s LEU 52 Ca 0.18 -0.04 0.02 0.00 -1.03 0.00 0.00 54.13 53.26 3kng s LEU 52 Cb -0.15 -1.78 -0.01 0.00 0.03 0.00 0.00 46.19 44.28 3kng s LEU 52 CO 0.09 0.33 -0.17 -0.60 0.23 0.00 0.00 176.35 176.23 3kng s ARG 53 N -1.08 3.04 0.10 1.70 3.52 -1.26 -0.86 118.95 124.10 3kng s ARG 53 Ca 0.15 -0.76 -0.31 0.00 -0.13 0.00 0.00 55.73 54.68 3kng s ARG 53 Cb -0.11 -2.45 -0.09 0.00 -1.56 0.00 0.00 34.95 30.74 3kng s ARG 53 CO 0.04 0.31 1.58 -2.00 -0.81 0.00 0.00 175.30 174.42 3kng s GLU 54 N 0.07 4.22 0.34 5.12 2.12 -0.06 -4.95 118.70 125.57 3kng s GLU 54 Ca -0.07 2.29 -0.29 0.00 0.36 0.00 0.00 54.97 57.26 3kng s GLU 54 Cb -0.15 -3.40 -0.12 0.00 0.26 0.00 0.00 34.13 30.72 3kng s GLU 54 CO 0.05 -0.65 1.43 0.54 -0.54 0.00 0.00 175.26 176.09 3kng n ARG 55 N 4.82 2.44 -0.71 4.30 1.74 -1.26 -2.28 116.66 125.70 3kng n ARG 55 Ca 0.14 0.86 0.00 0.00 -0.77 0.00 0.00 57.85 58.08 3kng n ARG 55 Cb 0.40 -2.54 0.00 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 0.97 -0.64 -4.62 0.55 8.00 -1.26 -4.95 116.55 114.60 3kng n ASP 56 Ca 0.04 0.00 -0.25 0.00 0.71 0.00 0.00 54.79 55.30 3kng n ASP 56 Cb 0.37 -1.75 -0.08 0.00 -0.02 0.00 0.00 41.12 39.64 3kng n ASP 56 CO 0.00 0.00 0.00 -0.54 -0.39 0.00 0.00 177.20 176.27 3kng s LYS 57 N -0.74 2.22 -0.17 -1.24 1.02 -0.97 -5.05 119.74 114.81 3kng s LYS 57 Ca 0.00 -1.32 0.10 0.00 0.02 0.00 0.00 55.97 54.77 3kng s LYS 57 Cb 0.00 -2.18 -0.18 0.00 -0.52 0.00 0.00 37.83 34.95 3kng s LYS 57 CO 0.00 0.40 -0.02 -3.47 -0.92 0.00 0.00 175.35 171.34 3kng n ASP 58 N -0.43 1.52 -0.06 2.83 2.03 -1.26 -4.64 116.55 116.54 3kng n ASP 58 Ca -0.08 -0.04 0.07 0.00 0.52 0.00 0.00 54.79 55.26 3kng n ASP 58 Cb 0.57 0.50 0.10 0.00 -0.72 0.00 0.00 41.12 41.57 3kng n ASP 58 CO 0.00 0.00 0.00 -0.46 -1.92 0.00 0.00 177.20 174.82 3kng n ASN 59 N -2.75 2.19 -4.32 1.67 6.94 -1.26 -4.85 115.26 112.88 3kng n ASN 59 Ca -0.29 -2.74 -0.36 0.00 -0.02 0.00 0.00 54.58 51.17 3kng n ASN 59 Cb 0.97 -0.30 -0.13 0.00 -2.36 0.00 0.00 39.78 37.96 3kng n ASN 59 CO 0.00 0.00 0.00 -0.55 -1.03 0.00 0.00 177.26 175.68 3kng s SER 60 N -2.27 4.73 0.11 0.53 0.15 -1.26 -0.30 113.70 115.39 3kng s SER 60 Ca 0.22 -0.59 0.07 0.00 0.70 0.00 0.00 55.95 56.35 3kng s SER 60 Cb 0.19 -1.80 -0.04 0.00 -1.71 0.00 0.00 66.02 62.66 3kng s SER 60 CO 0.02 -0.11 -0.17 -0.31 1.20 0.00 0.00 173.24 173.87 3kng s TYR 61 N 1.47 1.53 -0.06 3.44 1.51 -0.94 -0.89 117.35 123.41 3kng s TYR 61 Ca 0.04 -0.48 0.02 0.00 -1.01 0.00 0.00 57.07 55.63 3kng s TYR 61 Cb -0.16 -0.82 0.02 0.00 -0.11 0.00 0.00 41.96 40.89 3kng s TYR 61 CO -0.00 0.17 -0.10 0.08 -1.11 0.00 0.00 175.55 174.59 3kng s VAL 62 N -1.63 0.95 -0.10 0.71 1.01 -0.04 -0.08 120.40 121.22 3kng s VAL 62 Ca 0.06 -0.37 -0.02 0.00 0.00 0.00 0.00 61.98 61.66 3kng s VAL 62 Cb -0.08 -0.89 -0.03 0.00 0.00 0.00 0.00 36.38 35.38 3kng s VAL 62 CO 0.04 0.31 -0.02 0.21 0.00 0.00 0.00 175.10 175.64 3kng s ASN 63 N 0.75 5.02 -0.20 3.32 2.47 -0.23 0.04 114.94 126.12 3kng s ASN 63 Ca -0.13 0.05 -0.01 0.00 0.42 0.00 0.00 52.86 53.19 3kng s ASN 63 Cb -0.15 -1.48 0.01 0.00 -1.45 0.00 0.00 41.25 38.18 3kng s ASN 63 CO 0.02 0.32 -0.13 -0.63 -3.72 0.00 0.00 177.10 172.97 3kng s ILE 64 N -0.56 2.57 -0.09 -5.21 -1.09 -0.39 -1.31 121.20 115.12 3kng s ILE 64 Ca 0.09 -0.83 0.02 0.00 -2.23 0.00 0.00 60.65 57.71 3kng s ILE 64 Cb -0.12 -2.15 0.01 0.00 -1.58 0.00 0.00 42.46 38.62 3kng s ILE 64 CO 0.02 0.45 -0.15 0.00 -1.23 0.00 0.00 174.94 174.03 3kng s ALA 65 N 1.35 1.53 -0.15 9.38 0.00 -0.26 -1.05 121.76 132.57 3kng s ALA 65 Ca 0.04 -0.60 -0.05 0.00 0.00 0.00 0.00 51.96 51.35 3kng s ALA 65 Cb -0.14 -0.71 -0.03 0.00 0.00 0.00 0.00 23.12 22.24 3kng s ALA 65 CO -0.09 0.04 0.01 0.08 0.00 0.00 0.00 175.76 175.81 3kng s VAL 66 N 0.79 4.37 0.06 0.00 1.01 0.05 -0.03 120.40 126.65 3kng s VAL 66 Ca -0.11 -0.20 0.07 0.00 0.00 0.00 0.00 61.98 61.74 3kng s VAL 66 Cb -0.16 -2.92 -0.03 0.00 0.00 0.00 0.00 36.38 33.28 3kng s VAL 66 CO 0.02 0.51 -0.18 0.26 0.00 0.00 0.00 175.10 175.71 3kng s TRP 67 N 0.00 1.59 0.42 5.22 0.52 -0.04 -1.01 118.94 125.63 3kng s TRP 67 Ca 0.03 -0.39 0.09 0.00 0.02 0.00 0.00 56.10 55.85 3kng s TRP 67 Cb -0.13 -0.92 0.92 0.00 -1.15 0.00 0.00 33.47 32.20 3kng s TRP 67 CO 0.02 0.11 2.04 1.79 0.02 0.00 0.00 176.95 180.92 3kng h THR 68 N 4.30 1.04 -2.76 2.01 1.35 -1.19 -1.49 112.91 116.17 3kng h THR 68 Ca -0.42 -0.17 0.11 0.00 -0.55 0.00 0.00 66.41 65.37 3kng h THR 68 Cb 1.17 0.49 -0.06 0.00 -1.73 0.00 0.00 68.15 68.02 3kng h THR 68 CO 0.42 0.09 0.32 1.51 -0.25 0.00 0.00 175.52 177.61 3kng s ASP 69 N -6.55 -0.24 0.22 5.36 -4.77 -1.26 -2.68 116.67 106.76 3kng s ASP 69 Ca -0.08 -0.52 -0.08 0.00 -3.30 0.00 0.00 52.55 48.57 3kng s ASP 69 Cb 0.18 0.64 0.19 0.00 -1.09 0.00 0.00 42.92 42.84 3kng s ASP 69 CO 0.74 -1.18 1.87 -0.74 0.70 0.00 0.00 175.17 176.55 3kng h HIS 70 N 2.00 1.12 -0.65 2.11 -0.00 -1.89 -2.77 115.15 115.07 3kng h HIS 70 Ca -0.21 -0.00 0.02 0.00 -0.00 0.00 0.00 60.37 60.17 3kng h HIS 70 Cb 1.24 -0.37 -0.04 0.00 -0.00 0.00 0.00 27.41 28.25 3kng h HIS 70 CO 0.41 0.75 0.42 -0.44 -0.00 0.00 0.00 177.93 179.06 3kng h ASP 71 N 1.16 0.71 -0.44 3.26 3.32 -1.97 -1.26 116.42 121.20 3kng h ASP 71 Ca 0.30 -0.01 -0.08 0.00 0.02 0.00 0.00 57.03 57.26 3kng h ASP 71 Cb -0.04 -0.17 -0.02 0.00 0.22 0.00 0.00 39.33 39.32 3kng h ASP 71 CO -0.06 0.50 -0.00 0.00 -1.72 0.00 0.00 179.24 177.96 3kng h ALA 72 N 1.26 1.05 -0.11 3.45 0.00 -1.85 0.24 119.26 123.29 3kng h ALA 72 Ca 0.25 -0.28 -0.01 0.00 0.00 0.00 0.00 54.91 54.87 3kng h ALA 72 Cb -0.05 -0.20 -0.00 0.00 0.00 0.00 0.00 17.79 17.54 3kng h ALA 72 CO -0.07 0.59 0.02 0.35 0.00 0.00 0.00 179.25 180.14 3kng h PHE 73 N 0.78 0.19 -0.67 0.00 3.57 -1.22 -2.15 116.94 117.44 3kng h PHE 73 Ca 0.15 -0.02 -0.06 0.00 3.53 0.00 0.00 57.97 61.56 3kng h PHE 73 Cb 0.48 -0.05 -0.03 0.00 2.79 0.00 0.00 35.95 39.14 3kng h PHE 73 CO 0.03 0.36 0.17 0.00 -2.23 0.00 0.00 178.31 176.63 3kng h ARG 74 N -0.04 1.05 -0.58 1.11 3.08 -1.08 -2.56 114.38 115.37 3kng h ARG 74 Ca 0.03 -0.24 0.03 0.00 0.07 0.00 0.00 59.98 59.87 3kng h ARG 74 Cb 0.27 -0.15 -0.04 0.00 0.08 0.00 0.00 29.97 30.14 3kng h ARG 74 CO 0.00 0.93 0.35 -0.09 -1.07 0.00 0.00 179.97 180.09 3kng h ARG 75 N 1.00 0.68 -0.54 0.04 2.43 -0.92 -2.13 114.38 114.95 3kng h ARG 75 Ca 0.21 -0.04 -0.00 0.00 -0.81 0.00 0.00 59.98 59.34 3kng h ARG 75 Cb 0.35 -0.15 -0.03 0.00 -0.42 0.00 0.00 29.97 29.72 3kng h ARG 75 CO 0.00 0.45 0.33 0.00 -1.51 0.00 0.00 179.97 179.23 3kng h ALA 76 N 1.25 0.69 0.00 2.80 0.00 -1.09 -2.35 119.26 120.55 3kng h ALA 76 Ca 0.23 -0.07 -0.05 0.00 0.00 0.00 0.00 54.91 55.02 3kng h ALA 76 Cb 0.02 -0.22 -0.01 0.00 0.00 0.00 0.00 17.79 17.58 3kng h ALA 76 CO -0.10 0.17 -0.24 -0.07 0.00 0.00 0.00 179.25 179.01 3kng h LEU 77 N 0.73 0.00 -0.46 0.00 3.38 -1.28 -2.58 115.31 115.10 3kng h LEU 77 Ca 0.19 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.16 3kng h LEU 77 Cb -0.01 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.74 3kng h LEU 77 CO -0.04 0.24 -0.06 0.00 0.09 0.00 0.00 178.44 178.68 3kng n ALA 78 N -2.49 2.70 -1.98 1.53 0.00 -0.82 -4.89 120.51 114.57 3kng n ALA 78 Ca -0.02 -0.32 -0.42 0.00 0.00 0.00 0.00 53.44 52.68 3kng n ALA 78 Cb 0.30 -1.30 -0.03 0.00 0.00 0.00 0.00 19.45 18.42 3kng n ALA 78 CO 0.00 0.00 0.00 -0.65 0.00 0.00 0.00 177.50 176.85 3kng s GLN 79 N -2.19 4.31 0.40 0.00 -1.52 -0.97 -4.91 119.66 114.78 3kng s GLN 79 Ca 0.36 2.19 0.10 0.00 -1.95 0.00 0.00 55.36 56.06 3kng s GLN 79 Cb 0.21 -3.17 0.90 0.00 -0.22 0.00 0.00 33.01 30.73 3kng s GLN 79 CO 0.40 -0.39 1.97 -1.35 -0.25 0.00 0.00 175.29 175.67 3kng h PRO 80 N 5.69 0.54 0.00 2.91 0.11 -1.90 -2.04 132.00 137.31 3kng h PRO 80 Ca -0.44 -0.03 0.00 0.00 0.11 0.00 0.00 66.00 65.63 3kng h PRO 80 Cb 1.21 -0.12 0.00 0.00 0.11 0.00 0.00 31.00 32.20 3kng h PRO 80 CO 0.81 0.36 0.00 0.78 -0.21 0.00 0.00 178.00 179.74 3kng h GLY 81 N 0.56 0.00 2.00 -0.55 0.00 -1.94 -2.66 103.07 100.48 3kng h GLY 81 Ca 0.29 0.00 -0.11 0.00 0.00 0.00 0.00 47.33 47.51 3kng h GLY 81 CO -0.09 0.00 -0.52 -2.75 0.00 0.00 0.00 176.54 173.18 3kng h PHE 82 N 0.00 0.00 -0.48 5.60 3.57 -1.67 -3.38 116.94 120.58 3kng h PHE 82 Ca 0.00 0.00 0.10 0.00 3.53 0.00 0.00 57.97 61.60 3kng h PHE 82 Cb 0.15 0.00 -0.10 0.00 2.79 0.00 0.00 35.95 38.80 3kng h PHE 82 CO 0.00 0.52 -0.18 1.25 -2.23 0.00 0.00 178.31 177.68 3kng h LEU 83 N 0.00 -0.62 -1.46 0.59 5.85 -1.63 -0.15 115.31 117.89 3kng h LEU 83 Ca -0.01 0.16 -0.02 0.00 0.84 0.00 0.00 57.88 58.86 3kng h LEU 83 Cb 0.93 0.36 -0.02 0.00 0.37 0.00 0.00 40.66 42.30 3kng h LEU 83 CO 0.07 -0.21 0.14 -0.65 -0.34 0.00 0.00 178.44 177.45 3kng h PRO 84 N -0.07 0.50 -0.12 5.25 0.11 -1.83 0.11 132.00 135.96 3kng h PRO 84 Ca 0.23 -0.06 -0.07 0.00 0.11 0.00 0.00 66.00 66.21 3kng h PRO 84 Cb 0.42 -0.10 -0.00 0.00 0.11 0.00 0.00 31.00 31.43 3kng h PRO 84 CO -0.53 0.42 -0.18 0.45 -0.21 0.00 0.00 178.00 177.95 3kng h HIS 85 N 0.50 0.42 -0.66 0.65 3.86 -1.45 -0.64 115.15 117.84 3kng h HIS 85 Ca 0.13 -0.14 0.03 0.00 -1.16 0.00 0.00 60.37 59.22 3kng h HIS 85 Cb 0.10 -0.08 -0.04 0.00 1.06 0.00 0.00 27.41 28.45 3kng h HIS 85 CO 0.00 0.79 0.41 0.00 0.86 0.00 0.00 177.93 179.99 3kng h ALA 86 N 0.56 0.85 -0.31 2.45 0.00 -0.81 -0.61 119.26 121.40 3kng h ALA 86 Ca 0.01 -0.02 -0.03 0.00 0.00 0.00 0.00 54.91 54.87 3kng h ALA 86 Cb 0.75 -0.21 -0.01 0.00 0.00 0.00 0.00 17.79 18.31 3kng h ALA 86 CO 0.04 0.17 0.07 1.15 0.00 0.00 0.00 179.25 180.68 3kng h THR 87 N 0.80 1.22 -0.60 0.00 2.02 -0.75 -1.26 112.91 114.34 3kng h THR 87 Ca 0.26 -0.75 -0.06 0.00 0.77 0.00 0.00 66.41 66.63 3kng h THR 87 Cb 0.01 1.13 -0.03 0.00 -1.74 0.00 0.00 68.15 67.52 3kng h THR 87 CO -0.10 0.25 0.12 0.00 0.37 0.00 0.00 175.52 176.16 3kng h ALA 88 N 0.90 1.08 -0.38 6.16 0.00 -0.96 -1.10 119.26 124.96 3kng h ALA 88 Ca 0.10 -0.24 -0.06 0.00 0.00 0.00 0.00 54.91 54.71 3kng h ALA 88 Cb 0.31 -0.24 -0.01 0.00 0.00 0.00 0.00 17.79 17.85 3kng h ALA 88 CO 0.00 0.61 -0.01 -0.07 0.00 0.00 0.00 179.25 179.78 3kng h LEU 89 N 0.91 0.66 -1.14 0.00 3.38 -1.02 -3.09 115.31 115.01 3kng h LEU 89 Ca 0.19 -0.31 -0.09 0.00 0.09 0.00 0.00 57.88 57.76 3kng h LEU 89 Cb 0.36 -0.18 -0.01 0.00 0.09 0.00 0.00 40.66 40.92 3kng h LEU 89 CO 0.00 0.81 -0.41 -0.09 0.09 0.00 0.00 178.44 178.84 3kng h ARG 90 N 0.49 0.00 0.00 1.13 9.65 -1.05 -0.12 114.38 124.48 3kng h ARG 90 Ca 0.11 0.00 -0.02 0.00 -1.10 0.00 0.00 59.98 58.97 3kng h ARG 90 Cb 0.48 0.00 -0.00 0.00 -1.39 0.00 0.00 29.97 29.06 3kng h ARG 90 CO 0.02 0.41 -0.10 0.00 2.80 0.00 0.00 179.97 183.11 3kng h ALA 91 N 1.59 1.16 0.00 2.80 0.00 -1.13 -3.26 119.26 120.42 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 0.77 -0.02 0.00 0.00 0.00 0.00 0.00 17.79 18.54 3kng h ALA 91 CO 0.05 0.12 -1.39 1.28 0.00 0.00 0.00 179.25 179.31 3kng n LEU 92 N -3.44 0.05 -3.81 0.00 4.77 -0.88 -4.77 117.00 108.92 3kng n LEU 92 Ca -0.01 -0.05 -0.09 0.00 -0.03 0.00 0.00 56.01 55.83 3kng n LEU 92 Cb 0.25 0.00 -0.04 0.00 -2.33 0.00 0.00 43.42 41.31 3kng n LEU 92 CO 0.29 0.01 0.30 -0.94 -1.33 0.00 0.00 177.39 175.72 3kng s SER 93 N -3.12 -0.23 0.27 -1.43 1.04 -0.11 0.34 113.70 110.46 3kng s SER 93 Ca -0.03 -0.59 0.11 0.00 0.48 0.00 0.00 55.95 55.92 3kng s SER 93 Cb 0.07 0.61 -0.05 0.00 0.10 0.00 0.00 66.02 66.75 3kng s SER 93 CO 0.45 -1.13 -0.15 0.42 0.98 0.00 0.00 173.24 173.81 3kng s THR 94 N -3.91 2.74 0.01 2.02 -4.23 -0.92 -4.32 115.64 107.03 3kng s THR 94 Ca 0.12 -2.25 -0.03 0.00 -1.18 0.00 0.00 61.69 58.35 3kng s THR 94 Cb -0.02 -2.44 -0.01 0.00 1.34 0.00 0.00 72.50 71.37 3kng s THR 94 CO 0.01 -0.38 0.03 -0.94 -0.54 0.00 0.00 174.62 172.81 3kng s SER 95 N -3.50 0.15 -0.08 3.99 1.04 -1.26 -1.16 113.70 112.87 3kng s SER 95 Ca 0.30 -0.36 0.03 0.00 0.48 0.00 0.00 55.95 56.41 3kng s SER 95 Cb -0.06 0.14 0.00 0.00 0.10 0.00 0.00 66.02 66.21 3kng s SER 95 CO 0.16 -0.31 -0.19 -1.61 0.98 0.00 0.00 173.24 172.27 3kng s GLU 96 N -1.33 2.50 0.13 4.02 2.02 -0.54 -4.96 118.70 120.54 3kng s GLU 96 Ca -0.14 -0.70 -0.07 0.00 0.02 0.00 0.00 54.97 54.08 3kng s GLU 96 Cb -0.09 -1.94 -0.01 0.00 0.10 0.00 0.00 34.13 32.19 3kng s GLU 96 CO -0.00 0.13 0.20 -3.38 0.02 0.00 0.00 175.26 172.23 3kng s HIS 97 N 0.45 0.40 0.12 1.61 -3.43 -1.26 -0.09 115.29 113.08 3kng s HIS 97 Ca -0.17 -0.80 -0.24 0.00 -0.80 0.00 0.00 55.06 53.05 3kng s HIS 97 Cb -0.17 -0.14 0.07 0.00 -1.43 0.00 0.00 32.58 30.91 3kng s HIS 97 CO 0.07 -0.61 0.61 0.20 -2.00 0.00 0.00 174.74 173.00 3kng s GLY 98 N -2.94 -0.60 -0.13 -1.38 0.00 -0.66 -5.01 107.32 96.59 3kng s GLY 98 Ca 0.14 0.65 -0.04 0.00 0.00 0.00 0.00 44.72 45.47 3kng s GLY 98 CO -0.04 0.31 0.01 -2.27 0.00 0.00 0.00 173.10 171.12 3kng s LEU 99 N -2.42 3.59 0.14 0.66 2.96 -1.26 -1.24 118.68 121.10 3kng s LEU 99 Ca -0.01 0.08 0.05 0.00 -0.22 0.00 0.00 54.13 54.03 3kng s LEU 99 Cb -0.01 -1.85 -0.04 0.00 0.50 0.00 0.00 46.19 44.79 3kng s LEU 99 CO -0.08 0.28 -0.12 -0.36 -1.32 0.00 0.00 176.35 174.75 3kng s PHE 100 N -0.29 1.37 0.06 5.38 0.40 0.70 -4.96 117.98 120.65 3kng s PHE 100 Ca 0.07 -0.64 0.08 0.00 -0.60 0.00 0.00 56.93 55.84 3kng s PHE 100 Cb -0.12 -0.70 -0.03 0.00 0.51 0.00 0.00 43.02 42.68 3kng s PHE 100 CO 0.02 0.14 -0.22 0.99 0.70 0.00 0.00 175.22 176.86 3kng s THR 101 N -2.72 2.52 0.18 0.64 2.01 -1.26 -0.66 115.64 116.35 3kng s THR 101 Ca 0.13 -1.36 -0.30 0.00 0.31 0.00 0.00 61.69 60.47 3kng s THR 101 Cb -0.01 -2.06 -0.08 0.00 0.01 0.00 0.00 72.50 70.36 3kng s THR 101 CO 0.02 0.29 1.16 0.00 -0.69 0.00 0.00 174.62 175.41 3kng s ALA 102 N -0.93 3.41 -0.12 7.40 0.00 -1.26 -4.95 121.76 125.32 3kng s ALA 102 Ca 0.14 0.90 -0.01 0.00 0.00 0.00 0.00 51.96 52.99 3kng s ALA 102 Cb -0.10 -3.39 -0.07 0.00 0.00 0.00 0.00 23.12 19.55 3kng s ALA 102 CO 0.05 -0.32 -0.12 0.54 0.00 0.00 0.00 175.76 175.91 3kng n ARG 103 N 2.46 0.28 -3.89 0.00 5.12 -1.26 -4.96 116.66 114.42 3kng n ARG 103 Ca 0.04 0.08 -0.11 0.00 -1.93 0.00 0.00 57.85 55.93 3kng n ARG 103 Cb 0.45 -1.15 -0.12 0.00 -1.16 0.00 0.00 32.46 30.48 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 -2.23 0.21 -0.03 5.56 -0.21 -1.26 -5.16 119.66 116.53 3kng s GLN 104 Ca -0.16 -0.17 -0.05 0.00 0.02 0.00 0.00 55.36 55.00 3kng s GLN 104 Cb 0.05 0.08 0.01 0.00 1.00 0.00 0.00 33.01 34.15 3kng s GLN 104 CO 0.25 -0.04 0.12 0.99 -2.12 0.00 0.00 175.29 174.49 3kng s THR 105 N -0.59 0.03 0.01 -0.19 2.01 -1.26 -5.16 115.64 110.49 3kng s THR 105 Ca -0.07 -0.23 0.03 0.00 0.31 0.00 0.00 61.69 61.74 3kng s THR 105 Cb -0.04 -0.25 -0.01 0.00 0.01 0.00 0.00 72.50 72.21 3kng s THR 105 CO 0.00 -0.12 -0.10 -0.76 -0.69 0.00 0.00 174.62 172.94 3kng s LEU 106 N -0.38 2.07 0.69 4.42 1.43 -1.26 -4.17 118.68 121.48 3kng s LEU 106 Ca -0.05 -0.26 -0.15 0.00 -1.03 0.00 0.00 54.13 52.65 3kng s LEU 106 Cb -0.03 -0.49 0.02 0.00 0.03 0.00 0.00 46.19 45.71 3kng s LEU 106 CO 0.00 0.08 1.14 -2.16 0.23 0.00 0.00 176.35 175.64 3kng s PRO 107 N -0.52 2.55 0.00 1.29 0.04 -1.26 -5.33 135.00 131.78 3kng s PRO 107 Ca 0.02 1.49 0.14 0.00 0.04 0.00 0.00 61.00 62.70 3kng s PRO 107 Cb -0.05 -1.91 0.11 0.00 0.04 0.00 0.00 34.50 32.69 3kng s PRO 107 CO 0.00 -1.46 0.96 -1.91 0.04 0.00 0.00 177.00 174.63