#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kot s ALA 2 N 0.00 3.00 -0.32 3.17 0.00 -1.26 -4.99 121.76 121.36 2kot s ALA 2 Ca 0.00 -0.86 -0.26 0.00 0.00 0.00 0.00 51.96 50.83 2kot s ALA 2 Cb 0.00 -1.34 0.01 0.00 0.00 0.00 0.00 23.12 21.79 2kot s ALA 2 CO 0.00 0.47 0.94 0.00 0.00 0.00 0.00 175.76 177.17 2kot s ALA 3 N -0.46 3.50 -0.09 0.00 0.00 -1.26 -5.05 121.76 118.40 2kot s ALA 3 Ca 0.07 -0.26 -0.03 0.00 0.00 0.00 0.00 51.96 51.74 2kot s ALA 3 Cb -0.12 -3.50 -0.04 0.00 0.00 0.00 0.00 23.12 19.46 2kot s ALA 3 CO 0.02 -1.38 0.06 -2.00 0.00 0.00 0.00 175.76 172.46 2kot s GLU 4 N 3.34 3.16 0.33 0.00 2.12 -1.26 -4.83 118.70 121.56 2kot s GLU 4 Ca 0.39 -0.32 -0.29 0.00 0.36 0.00 0.00 54.97 55.11 2kot s GLU 4 Cb -0.13 -2.95 -0.11 0.00 0.26 0.00 0.00 34.13 31.21 2kot s GLU 4 CO 0.14 0.72 1.45 -2.14 -0.54 0.00 0.00 175.26 174.90 2kot s PRO 5 N -1.06 4.20 0.00 4.30 0.02 -1.26 -4.93 135.00 136.27 2kot s PRO 5 Ca 0.15 2.44 0.00 0.00 0.02 0.00 0.00 61.00 63.61 2kot s PRO 5 Cb -0.12 -3.03 0.00 0.00 0.02 0.00 0.00 34.50 31.37 2kot s PRO 5 CO 0.05 -0.45 0.00 1.28 -0.33 0.00 0.00 177.00 177.55 2kot n LEU 6 N 1.20 0.00 -4.77 -5.54 4.77 -1.26 -5.01 117.00 106.39 2kot n LEU 6 Ca 0.03 0.00 -0.30 0.00 -0.03 0.00 0.00 56.01 55.71 2kot n LEU 6 Cb 0.40 0.00 0.10 0.00 -2.33 0.00 0.00 43.42 41.59 2kot n LEU 6 CO 0.62 0.00 0.69 -0.89 -1.33 0.00 0.00 177.39 176.48 2kot s THR 7 N 3.29 3.06 0.31 -5.08 2.01 -1.26 -4.61 115.64 113.35 2kot s THR 7 Ca 0.00 0.34 0.07 0.00 0.31 0.00 0.00 61.69 62.41 2kot s THR 7 Cb 0.00 -2.95 0.30 0.00 0.01 0.00 0.00 72.50 69.86 2kot s THR 7 CO 0.00 -0.45 1.75 -0.08 -0.69 0.00 0.00 174.62 175.15 2kot h GLU 8 N -1.23 0.62 0.03 4.92 4.81 -2.01 0.74 114.58 122.45 2kot h GLU 8 Ca -0.47 -0.04 -0.22 0.00 -0.13 0.00 0.00 59.36 58.50 2kot h GLU 8 Cb 1.26 -0.14 0.02 0.00 0.63 0.00 0.00 28.75 30.52 2kot h GLU 8 CO 0.56 0.41 -0.87 -0.07 -0.73 0.00 0.00 179.01 178.30 2kot h LEU 9 N 0.64 0.71 -1.15 1.64 3.38 -2.01 -2.75 115.31 115.77 2kot h LEU 9 Ca 0.60 -0.78 -0.08 0.00 0.09 0.00 0.00 57.88 57.71 2kot h LEU 9 Cb 1.06 -0.22 -0.01 0.00 0.09 0.00 0.00 40.66 41.58 2kot h LEU 9 CO -0.44 1.41 -0.32 -0.33 0.09 0.00 0.00 178.44 178.85 2kot h GLU 10 N 0.09 0.18 0.00 1.13 5.08 -1.69 -2.81 114.58 116.57 2kot h GLU 10 Ca -0.12 -0.07 -0.12 0.00 -1.00 0.00 0.00 59.36 58.05 2kot h GLU 10 Cb 1.57 -0.01 -0.02 0.00 0.50 0.00 0.00 28.75 30.79 2kot h GLU 10 CO 0.17 0.49 -0.58 1.49 -1.00 0.00 0.00 179.01 179.57 2kot h GLU 11 N 0.16 0.00 0.75 2.33 4.81 0.40 -2.84 114.58 120.19 2kot h GLU 11 Ca 0.02 0.00 -0.03 0.00 -0.13 0.00 0.00 59.36 59.22 2kot h GLU 11 Cb 0.65 0.00 -0.00 0.00 0.63 0.00 0.00 28.75 30.03 2kot h GLU 11 CO 0.05 0.58 -0.47 0.77 -0.73 0.00 0.00 179.01 179.21 2kot h SER 12 N 0.00 -1.20 0.41 1.04 0.02 -1.21 -1.41 113.55 111.21 2kot h SER 12 Ca -0.01 0.07 -0.06 0.00 -0.84 0.00 0.00 61.79 60.96 2kot h SER 12 Cb 1.12 0.35 -0.01 0.00 0.14 0.00 0.00 62.40 64.00 2kot h SER 12 CO 0.08 -0.72 -0.26 0.16 -1.14 0.00 0.00 176.83 174.94 2kot h ILE 13 N -1.15 0.98 -0.71 3.27 -0.00 -1.67 -3.02 117.51 115.21 2kot h ILE 13 Ca -0.10 -0.98 -0.05 0.00 -0.00 0.00 0.00 64.86 63.73 2kot h ILE 13 Cb 0.92 1.56 -0.03 0.00 -0.00 0.00 0.00 36.82 39.27 2kot h ILE 13 CO 0.10 0.26 0.24 -0.08 -0.00 0.00 0.00 178.15 178.67 2kot h GLU 14 N 0.00 1.08 -0.22 0.16 4.22 -1.28 -2.85 114.58 115.69 2kot h GLU 14 Ca -0.00 -0.22 -0.05 0.00 0.08 0.00 0.00 59.36 59.17 2kot h GLU 14 Cb 0.54 -0.16 -0.01 0.00 0.50 0.00 0.00 28.75 29.61 2kot h GLU 14 CO 0.03 0.92 -0.09 1.15 -2.18 0.00 0.00 179.01 178.84 2kot h THR 15 N 1.03 1.19 -0.09 0.32 2.02 -1.12 -2.05 112.91 114.21 2kot h THR 15 Ca 0.23 -0.82 -0.12 0.00 0.77 0.00 0.00 66.41 66.47 2kot h THR 15 Cb 0.27 1.13 -0.01 0.00 -1.74 0.00 0.00 68.15 67.79 2kot h THR 15 CO -0.01 0.26 -0.50 0.58 0.37 0.00 0.00 175.52 176.22 2kot h VAL 16 N 0.34 1.35 0.12 3.16 2.07 -1.55 -2.92 116.25 118.80 2kot h VAL 16 Ca 0.07 -1.73 -0.01 0.00 0.82 0.00 0.00 66.70 65.85 2kot h VAL 16 Cb 0.38 1.83 0.00 0.00 -1.52 0.00 0.00 31.29 31.98 2kot h VAL 16 CO 0.02 0.51 -0.06 0.58 0.02 0.00 0.00 177.57 178.65 2kot h VAL 17 N 0.18 0.46 0.00 2.57 2.07 -1.26 -3.30 116.25 116.98 2kot h VAL 17 Ca 0.01 -1.16 -0.03 0.00 0.82 0.00 0.00 66.70 66.34 2kot h VAL 17 Cb 0.94 0.84 -0.00 0.00 -1.52 0.00 0.00 31.29 31.55 2kot h VAL 17 CO 0.08 0.14 -0.12 0.71 0.02 0.00 0.00 177.57 178.40 2kot h THR 18 N -1.00 1.06 -0.01 2.57 1.35 -1.51 -0.22 112.91 115.16 2kot h THR 18 Ca -0.02 -0.42 -0.20 0.00 -0.55 0.00 0.00 66.41 65.23 2kot h THR 18 Cb 0.35 1.23 -0.01 0.00 -1.73 0.00 0.00 68.15 67.99 2kot h THR 18 CO 0.03 0.12 -0.86 0.74 -0.25 0.00 0.00 175.52 175.29 2kot h THR 19 N 0.00 1.46 0.00 6.82 2.02 -1.67 -3.36 112.91 118.18 2kot h THR 19 Ca -0.00 -2.50 -0.17 0.00 0.77 0.00 0.00 66.41 64.50 2kot h THR 19 Cb 0.22 2.40 -0.03 0.00 -1.74 0.00 0.00 68.15 68.99 2kot h THR 19 CO 0.02 0.73 -1.80 0.33 0.37 0.00 0.00 175.52 175.17 2kot n PHE 20 N -3.70 0.00 0.30 3.16 7.35 -1.16 -4.55 117.46 118.86 2kot n PHE 20 Ca -0.04 0.00 0.20 0.00 -0.76 0.00 0.00 57.45 56.84 2kot n PHE 20 Cb 0.79 -0.54 0.92 0.00 0.35 0.00 0.00 39.48 41.00 2kot n PHE 20 CO 0.00 0.00 0.00 0.74 -0.76 0.00 0.00 176.76 176.74 2kot h PHE 21 N 0.00 0.00 -0.05 -5.13 -1.00 -1.22 -1.03 116.94 108.51 2kot h PHE 21 Ca -0.26 0.00 -0.12 0.00 2.81 0.00 0.00 57.97 60.41 2kot h PHE 21 Cb 1.49 0.00 -0.01 0.00 3.61 0.00 0.00 35.95 41.04 2kot h PHE 21 CO 0.00 0.00 -0.51 1.15 -1.61 0.00 0.00 178.31 177.35 2kot h THR 22 N 0.00 1.36 0.00 -1.55 2.02 -1.79 -2.67 112.91 110.28 2kot h THR 22 Ca -0.00 -1.76 -0.32 0.00 0.77 0.00 0.00 66.41 65.11 2kot h THR 22 Cb 0.29 1.89 -0.06 0.00 -1.74 0.00 0.00 68.15 68.53 2kot h THR 22 CO 0.00 0.51 -2.27 0.49 0.37 0.00 0.00 175.52 174.63 2kot n PHE 23 N -3.94 0.10 0.18 3.16 3.01 -0.99 -4.46 117.46 114.52 2kot n PHE 23 Ca -0.02 0.04 0.07 0.00 1.01 0.00 0.00 57.45 58.55 2kot n PHE 23 Cb 0.54 -0.96 0.18 0.00 -0.01 0.00 0.00 39.48 39.23 2kot n PHE 23 CO 0.00 0.00 0.00 0.00 1.01 0.00 0.00 176.76 177.77 2kot h ALA 24 N 1.13 0.85 0.00 4.37 0.00 -1.27 -3.31 119.26 121.02 2kot h ALA 24 Ca -0.46 -0.27 -0.02 0.00 0.00 0.00 0.00 54.91 54.16 2kot h ALA 24 Cb 2.07 -0.05 -0.00 0.00 0.00 0.00 0.00 17.79 19.81 2kot h ALA 24 CO 0.03 0.37 -0.09 0.07 0.00 0.00 0.00 179.25 179.63 2kot h ARG 25 N 0.00 0.00 0.00 0.00 0.11 -1.69 -3.04 114.38 109.76 2kot h ARG 25 Ca -0.00 0.00 -0.07 0.00 0.10 0.00 0.00 59.98 60.01 2kot h ARG 25 Cb 1.11 0.00 -0.01 0.00 1.11 0.00 0.00 29.97 32.18 2kot h ARG 25 CO 0.04 0.09 -0.33 0.37 0.10 0.00 0.00 179.97 180.25 2kot h GLN 26 N 0.00 0.00 0.06 0.08 4.15 -1.84 -3.31 115.11 114.25 2kot h GLN 26 Ca -0.00 0.00 -0.24 0.00 0.77 0.00 0.00 58.65 59.18 2kot h GLN 26 Cb 0.29 0.00 0.02 0.00 0.21 0.00 0.00 27.48 28.00 2kot h GLN 26 CO 0.01 0.33 -0.98 0.93 -1.93 0.00 0.00 178.83 177.19 2kot h GLU 27 N 0.00 0.55 0.00 1.69 4.39 -1.77 -3.48 114.58 115.96 2kot h GLU 27 Ca -0.00 -0.68 0.00 0.00 0.34 0.00 0.00 59.36 59.02 2kot h GLU 27 Cb 0.88 0.21 0.00 0.00 -0.10 0.00 0.00 28.75 29.74 2kot h GLU 27 CO 0.04 1.28 0.00 0.41 -1.16 0.00 0.00 179.01 179.58 2kot n GLY 28 N 1.26 1.23 1.47 -3.84 0.00 -1.24 -5.09 105.19 98.98 2kot n GLY 28 Ca -0.12 0.47 0.00 0.00 0.00 0.00 0.00 46.02 46.37 2kot n GLY 28 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2kot n ARG 29 N 0.00 -4.17 0.05 1.61 3.00 -1.26 -4.49 116.66 111.39 2kot n ARG 29 Ca 0.00 3.13 -0.18 0.00 -0.01 0.00 0.00 57.85 60.78 2kot n ARG 29 Cb 0.00 -3.58 -0.09 0.00 0.00 0.00 0.00 32.46 28.79 2kot n ARG 29 CO 0.00 0.00 0.00 0.87 0.00 0.00 0.00 177.63 178.50 2kot h LYS 30 N 1.30 0.64 -0.93 5.56 1.79 -1.94 -3.27 116.57 119.72 2kot h LYS 30 Ca 0.00 -0.68 -0.34 0.00 -2.18 0.00 0.00 60.65 57.45 2kot h LYS 30 Cb 0.15 0.19 -0.20 0.00 -1.58 0.00 0.00 32.23 30.79 2kot h LYS 30 CO 0.00 1.27 0.43 -0.25 -1.08 0.00 0.00 179.45 179.83 2kot n ASP 31 N -3.83 3.92 -4.04 0.86 8.00 -1.26 -4.70 116.55 115.50 2kot n ASP 31 Ca -0.10 -3.22 -0.15 0.00 0.71 0.00 0.00 54.79 52.03 2kot n ASP 31 Cb 0.87 -0.76 -0.13 0.00 -0.02 0.00 0.00 41.12 41.08 2kot n ASP 31 CO 0.00 0.00 0.00 -0.55 -0.39 0.00 0.00 177.20 176.26 2kot s SER 32 N -0.86 0.90 0.30 -2.24 0.15 -1.23 -3.69 113.70 107.03 2kot s SER 32 Ca 0.47 -0.37 0.05 0.00 0.70 0.00 0.00 55.95 56.80 2kot s SER 32 Cb 0.39 -0.02 -0.02 0.00 -1.71 0.00 0.00 66.02 64.66 2kot s SER 32 CO 0.10 -0.07 0.44 -0.76 1.20 0.00 0.00 173.24 174.15 2kot s LEU 33 N -0.98 4.11 0.59 3.45 1.02 0.08 -4.55 118.68 122.40 2kot s LEU 33 Ca -0.04 0.01 -0.05 0.00 0.02 0.00 0.00 54.13 54.07 2kot s LEU 33 Cb -0.07 -2.87 0.02 0.00 0.02 0.00 0.00 46.19 43.29 2kot s LEU 33 CO 0.00 -0.28 0.88 -0.55 0.02 0.00 0.00 176.35 176.43 2kot s SER 34 N -4.08 5.47 0.08 2.29 0.15 -1.26 -0.65 113.70 115.70 2kot s SER 34 Ca 0.40 0.57 0.17 0.00 0.70 0.00 0.00 55.95 57.79 2kot s SER 34 Cb -0.09 -1.53 -0.12 0.00 -1.71 0.00 0.00 66.02 62.56 2kot s SER 34 CO 0.31 -1.11 0.86 1.62 1.20 0.00 0.00 173.24 176.12 2kot h VAL 35 N -0.16 0.51 0.03 4.45 3.04 -1.97 -3.30 116.25 118.85 2kot h VAL 35 Ca -0.45 -1.99 -0.38 0.00 -1.01 0.00 0.00 66.70 62.86 2kot h VAL 35 Cb 1.27 2.05 -0.06 0.00 -2.01 0.00 0.00 31.29 32.54 2kot h VAL 35 CO 0.60 0.29 -2.34 -3.20 -1.01 0.00 0.00 177.57 171.91 2kot n ASN 36 N -2.91 1.80 0.01 3.17 5.15 -1.26 -4.29 115.26 116.93 2kot n ASN 36 Ca -0.09 -0.03 -0.07 0.00 -0.60 0.00 0.00 54.58 53.79 2kot n ASN 36 Cb 0.83 -0.38 0.10 0.00 -0.53 0.00 0.00 39.78 39.80 2kot n ASN 36 CO 0.00 0.00 0.00 -0.08 1.40 0.00 0.00 177.26 178.58 2kot h GLU 37 N 0.02 0.51 0.00 1.20 4.81 -2.00 -3.04 114.58 116.09 2kot h GLU 37 Ca -0.53 -0.28 -0.06 0.00 -0.13 0.00 0.00 59.36 58.36 2kot h GLU 37 Cb 1.97 0.02 -0.01 0.00 0.63 0.00 0.00 28.75 31.35 2kot h GLU 37 CO -0.03 0.87 -0.28 0.27 -0.73 0.00 0.00 179.01 179.11 2kot h PHE 38 N 0.41 0.00 -0.34 0.92 -0.00 -1.79 -2.47 116.94 113.66 2kot h PHE 38 Ca 0.03 0.00 -0.12 0.00 -0.00 0.00 0.00 57.97 57.88 2kot h PHE 38 Cb 0.97 0.00 -0.01 0.00 -0.00 0.00 0.00 35.95 36.90 2kot h PHE 38 CO 0.04 0.28 -0.26 -0.22 -0.00 0.00 0.00 178.31 178.14 2kot h LYS 39 N 0.00 0.70 -0.13 6.09 3.64 -1.72 -2.89 116.57 122.26 2kot h LYS 39 Ca -0.00 -0.30 -0.13 0.00 -1.27 0.00 0.00 60.65 58.95 2kot h LYS 39 Cb 0.57 -0.03 -0.01 0.00 -0.41 0.00 0.00 32.23 32.35 2kot h LYS 39 CO 0.04 0.89 -0.47 0.93 -2.27 0.00 0.00 179.45 178.57 2kot h GLU 40 N 0.61 0.34 -0.79 1.90 5.08 -1.46 -2.56 114.58 117.70 2kot h GLU 40 Ca 0.08 -0.18 -0.01 0.00 -1.00 0.00 0.00 59.36 58.25 2kot h GLU 40 Cb 0.76 0.01 -0.04 0.00 0.50 0.00 0.00 28.75 29.98 2kot h GLU 40 CO 0.06 0.74 0.46 1.25 -1.00 0.00 0.00 179.01 180.52 2kot h LEU 41 N 0.27 0.96 0.00 1.33 5.85 -1.26 -1.23 115.31 121.24 2kot h LEU 41 Ca 0.02 -0.06 -0.10 0.00 0.84 0.00 0.00 57.88 58.58 2kot h LEU 41 Cb 0.93 -0.24 -0.01 0.00 0.37 0.00 0.00 40.66 41.70 2kot h LEU 41 CO 0.08 0.75 -0.57 0.58 -0.34 0.00 0.00 178.44 178.94 2kot h VAL 42 N 1.10 0.68 -0.01 1.05 2.07 -1.46 -1.11 116.25 118.56 2kot h VAL 42 Ca 0.28 -1.99 0.00 0.00 0.82 0.00 0.00 66.70 65.81 2kot h VAL 42 Cb -0.02 2.29 0.00 0.00 -1.52 0.00 0.00 31.29 32.04 2kot h VAL 42 CO -0.05 0.38 -0.18 0.41 0.02 0.00 0.00 177.57 178.15 2kot n THR 43 N -3.15 0.00 0.07 2.57 -1.04 -0.97 -2.63 114.28 109.13 2kot n THR 43 Ca 0.01 -0.18 0.00 0.00 -2.04 0.00 0.00 64.05 61.84 2kot n THR 43 Cb 0.71 0.50 0.00 0.00 -1.82 0.00 0.00 70.33 69.72 2kot n THR 43 CO 0.00 0.00 0.00 1.67 -0.64 0.00 0.00 175.07 176.10 2kot n GLN 44 N -0.32 0.00 -0.10 -2.82 7.27 -0.50 -4.83 117.38 116.08 2kot n GLN 44 Ca 0.14 0.00 0.12 0.00 0.07 0.00 0.00 57.00 57.33 2kot n GLN 44 Cb 0.36 -0.21 0.16 0.00 2.41 0.00 0.00 30.24 32.97 2kot n GLN 44 CO 0.00 0.00 0.00 1.04 0.07 0.00 0.00 177.06 178.17 2kot n GLN 45 N -3.19 2.42 -2.70 3.69 6.02 -0.79 -4.53 117.38 118.30 2kot n GLN 45 Ca 0.00 -2.10 -0.06 0.00 -0.01 0.00 0.00 57.00 54.82 2kot n GLN 45 Cb 0.08 -1.49 0.06 0.00 1.02 0.00 0.00 30.24 29.91 2kot n GLN 45 CO 0.00 0.00 0.00 -0.11 -1.01 0.00 0.00 177.06 175.94 2kot n LEU 46 N 1.41 0.38 0.06 1.08 7.94 -0.49 -4.97 117.00 122.41 2kot n LEU 46 Ca 0.17 -3.49 -0.22 0.00 -1.11 0.00 0.00 56.01 51.36 2kot n LEU 46 Cb 0.60 0.31 -0.15 0.00 0.53 0.00 0.00 43.42 44.71 2kot n LEU 46 CO 0.15 1.57 -0.21 1.55 -1.11 0.00 0.00 177.39 179.34 2kot h PRO 47 N 2.52 0.33 -0.36 1.96 0.13 -1.74 -3.24 132.00 131.61 2kot h PRO 47 Ca -0.18 -0.57 -0.04 0.00 -0.87 0.00 0.00 66.00 64.34 2kot h PRO 47 Cb 1.23 0.21 -0.02 0.00 0.13 0.00 0.00 31.00 32.56 2kot h PRO 47 CO 0.25 1.27 0.06 0.45 -0.23 0.00 0.00 178.00 179.80 2kot h HIS 48 N -0.22 0.55 0.35 1.56 3.86 -1.94 -2.26 115.15 117.05 2kot h HIS 48 Ca -0.24 -0.04 -0.02 0.00 -1.16 0.00 0.00 60.37 58.92 2kot h HIS 48 Cb 1.82 -0.16 0.00 0.00 1.06 0.00 0.00 27.41 30.13 2kot h HIS 48 CO 0.15 0.50 -0.17 1.25 0.86 0.00 0.00 177.93 180.52 2kot h LEU 49 N 0.52 -0.40 -7.29 2.43 5.85 -1.96 -3.37 115.31 111.10 2kot h LEU 49 Ca 0.12 -0.15 -0.68 0.00 0.84 0.00 0.00 57.88 58.00 2kot h LEU 49 Cb 0.25 0.10 -0.37 0.00 0.37 0.00 0.00 40.66 41.01 2kot h LEU 49 CO 0.00 -0.02 -0.27 -0.76 -0.34 0.00 0.00 178.44 177.06 2kot s LEU 50 N -9.46 5.29 0.43 2.25 1.43 -1.18 -4.76 118.68 112.67 2kot s LEU 50 Ca -0.14 -3.63 0.12 0.00 -1.03 0.00 0.00 54.13 49.45 2kot s LEU 50 Cb 0.02 -1.82 1.00 0.00 0.03 0.00 0.00 46.19 45.42 2kot s LEU 50 CO 0.51 -0.18 2.01 0.07 0.23 0.00 0.00 176.35 178.99 2kot h LYS 51 N 5.99 0.41 -5.54 1.70 2.10 -1.58 -3.34 116.57 116.31 2kot h LYS 51 Ca 0.13 -0.02 -0.69 0.00 -2.00 0.00 0.00 60.65 58.07 2kot h LYS 51 Cb 0.82 -0.09 -0.08 0.00 -0.90 0.00 0.00 32.23 31.98 2kot h LYS 51 CO 0.80 0.27 2.34 -3.47 -2.00 0.00 0.00 179.45 177.38 2kot n ASP 52 N -4.47 4.78 0.09 7.07 -0.08 -1.26 -4.75 116.55 117.92 2kot n ASP 52 Ca 0.07 -2.91 -0.05 0.00 -1.51 0.00 0.00 54.79 50.40 2kot n ASP 52 Cb 0.28 -1.73 0.12 0.00 2.34 0.00 0.00 41.12 42.13 2kot n ASP 52 CO 0.00 0.00 0.00 -0.37 0.12 0.00 0.00 177.20 176.95 2kot h VAL 53 N 5.30 1.40 -0.21 5.18 -1.51 -1.94 -3.28 116.25 121.19 2kot h VAL 53 Ca 0.47 -2.02 -0.19 0.00 -1.23 0.00 0.00 66.70 63.72 2kot h VAL 53 Cb 0.83 2.03 0.00 0.00 -2.13 0.00 0.00 31.29 32.03 2kot h VAL 53 CO 1.52 0.59 -0.64 1.23 -1.23 0.00 0.00 177.57 179.05 2kot h GLY 54 N 1.53 0.82 -4.91 5.19 0.00 -1.95 -3.31 103.07 100.43 2kot h GLY 54 Ca -0.01 -1.03 -0.58 0.00 0.00 0.00 0.00 47.33 45.71 2kot h GLY 54 CO 0.09 0.92 1.02 -1.26 0.00 0.00 0.00 176.54 177.31 2kot n SER 55 N -3.96 6.98 0.11 0.19 2.88 -1.23 -4.48 113.62 114.11 2kot n SER 55 Ca -0.05 -3.21 0.12 0.00 -1.33 0.00 0.00 58.87 54.40 2kot n SER 55 Cb 0.67 -1.27 0.13 0.00 -0.75 0.00 0.00 64.21 62.99 2kot n SER 55 CO 0.00 0.00 0.00 0.25 -1.23 0.00 0.00 175.04 174.06 2kot h LEU 56 N 4.41 0.00 -1.82 2.46 7.12 -1.72 -3.33 115.31 122.43 2kot h LEU 56 Ca 0.49 -0.07 -0.00 0.00 0.13 0.00 0.00 57.88 58.43 2kot h LEU 56 Cb 0.57 0.00 -0.01 0.00 -0.53 0.00 0.00 40.66 40.69 2kot h LEU 56 CO 1.07 0.04 0.08 -2.24 -0.13 0.00 0.00 178.44 177.26 2kot h ASP 57 N 0.00 0.18 -0.74 1.25 3.04 -1.92 0.15 116.42 118.38 2kot h ASP 57 Ca 0.00 -0.01 0.04 0.00 -3.24 0.00 0.00 57.03 53.83 2kot h ASP 57 Cb 0.89 -0.04 -0.04 0.00 -1.04 0.00 0.00 39.33 39.09 2kot h ASP 57 CO 0.00 0.14 0.49 -0.08 -2.04 0.00 0.00 179.24 177.75 2kot h GLU 58 N 0.21 0.84 0.13 4.15 4.81 -1.95 -1.35 114.58 121.42 2kot h GLU 58 Ca 0.05 -0.05 -0.36 0.00 -0.13 0.00 0.00 59.36 58.88 2kot h GLU 58 Cb 0.00 -0.19 -0.01 0.00 0.63 0.00 0.00 28.75 29.18 2kot h GLU 58 CO -0.01 0.56 -1.92 0.87 -0.73 0.00 0.00 179.01 177.78 2kot h LYS 59 N 0.87 0.28 -0.58 1.92 6.56 -1.58 -3.37 116.57 120.66 2kot h LYS 59 Ca 0.30 -0.48 0.08 0.00 -1.06 0.00 0.00 60.65 59.50 2kot h LYS 59 Cb 0.12 0.18 -0.03 0.00 -0.57 0.00 0.00 32.23 31.92 2kot h LYS 59 CO -0.09 1.19 0.39 1.98 -2.06 0.00 0.00 179.45 180.86 2kot h MET 60 N 0.08 0.45 -0.46 3.15 4.05 -0.55 -0.85 114.93 120.79 2kot h MET 60 Ca -0.39 -0.03 -0.08 0.00 -0.28 0.00 0.00 59.70 58.91 2kot h MET 60 Cb 2.05 -0.10 -0.02 0.00 -0.80 0.00 0.00 31.60 32.73 2kot h MET 60 CO 0.11 0.30 -0.06 0.87 0.23 0.00 0.00 176.91 178.36 2kot h LYS 61 N 0.47 0.79 -0.01 0.39 1.79 -1.42 0.96 116.57 119.54 2kot h LYS 61 Ca 0.26 -0.24 -0.17 0.00 -2.18 0.00 0.00 60.65 58.32 2kot h LYS 61 Cb 0.41 -0.08 -0.02 0.00 -1.58 0.00 0.00 32.23 30.97 2kot h LYS 61 CO -0.07 0.84 -0.77 0.77 -1.08 0.00 0.00 179.45 179.14 2kot h SER 62 N 0.73 0.11 0.19 0.86 0.02 -1.41 -3.36 113.55 110.68 2kot h SER 62 Ca 0.13 -0.08 -0.01 0.00 -0.84 0.00 0.00 61.79 60.99 2kot h SER 62 Cb 0.53 -0.03 0.00 0.00 0.14 0.00 0.00 62.40 63.04 2kot h SER 62 CO 0.03 0.83 -0.09 -0.07 -1.14 0.00 0.00 176.83 176.39 2kot h LEU 63 N 0.05 -0.21 -6.66 5.07 3.38 -0.96 -3.38 115.31 112.60 2kot h LEU 63 Ca -0.02 -0.04 -0.70 0.00 0.09 0.00 0.00 57.88 57.20 2kot h LEU 63 Cb 1.35 0.05 -0.06 0.00 0.09 0.00 0.00 40.66 42.09 2kot h LEU 63 CO 0.11 0.28 2.72 -0.67 0.09 0.00 0.00 178.44 180.96 2kot n ASP 64 N -4.94 4.33 -0.08 -0.43 2.03 0.31 -4.58 116.55 113.19 2kot n ASP 64 Ca -0.04 -2.89 -0.13 0.00 0.52 0.00 0.00 54.79 52.25 2kot n ASP 64 Cb 0.12 -1.67 -0.14 0.00 -0.72 0.00 0.00 41.12 38.71 2kot n ASP 64 CO 0.00 0.00 0.00 0.55 -1.92 0.00 0.00 177.20 175.83 2kot n VAL 65 N 5.36 1.51 0.15 5.18 3.14 -1.26 -4.34 118.33 128.08 2kot n VAL 65 Ca 0.50 -0.74 0.02 0.00 -2.96 0.00 0.00 64.34 61.15 2kot n VAL 65 Cb 0.41 -1.00 0.21 0.00 -1.06 0.00 0.00 33.84 32.40 2kot n VAL 65 CO 0.00 0.00 0.00 -1.13 -6.46 0.00 0.00 176.83 169.24 2kot h ASN 66 N 0.01 0.00 -4.44 6.55 -1.24 -1.95 -3.49 115.58 111.03 2kot h ASN 66 Ca -0.49 0.00 0.00 0.00 0.71 0.00 0.00 56.30 56.52 2kot h ASN 66 Cb 2.08 0.00 0.00 0.00 0.73 0.00 0.00 38.32 41.13 2kot h ASN 66 CO 0.02 0.53 -0.26 0.00 -1.29 0.00 0.00 177.43 176.42 2kot n GLN 67 N -3.60 -1.39 0.00 6.67 6.02 -1.26 -5.03 117.38 118.78 2kot n GLN 67 Ca -0.00 1.46 0.00 0.00 -0.01 0.00 0.00 57.00 58.45 2kot n GLN 67 Cb 0.61 -4.13 0.00 0.00 1.02 0.00 0.00 30.24 27.73 2kot n GLN 67 CO 0.00 0.00 0.00 -3.47 -1.01 0.00 0.00 177.06 172.58 2kot n ASP 68 N -0.55 0.00 -1.27 1.08 2.03 -1.26 -5.02 116.55 111.56 2kot n ASP 68 Ca 0.06 -1.00 -0.17 0.00 0.52 0.00 0.00 54.79 54.21 2kot n ASP 68 Cb 0.32 0.00 -0.07 0.00 -0.72 0.00 0.00 41.12 40.65 2kot n ASP 68 CO 0.00 0.00 0.00 -0.24 -1.92 0.00 0.00 177.20 175.04 2kot n SER 69 N 0.00 -5.47 -3.64 1.67 2.88 -1.26 -4.96 113.62 102.84 2kot n SER 69 Ca 0.00 0.41 -0.25 0.00 -1.33 0.00 0.00 58.87 57.70 2kot n SER 69 Cb 0.46 -4.42 -0.17 0.00 -0.75 0.00 0.00 64.21 59.32 2kot n SER 69 CO 0.00 0.00 0.00 -1.61 -1.23 0.00 0.00 175.04 172.20 2kot s GLU 70 N -3.38 0.11 -1.18 -1.46 2.02 -1.26 -4.51 118.70 109.03 2kot s GLU 70 Ca 0.00 0.01 -0.19 0.00 0.02 0.00 0.00 54.97 54.81 2kot s GLU 70 Cb 0.00 -1.49 0.08 0.00 0.10 0.00 0.00 34.13 32.82 2kot s GLU 70 CO 0.00 -0.57 1.58 -0.51 0.02 0.00 0.00 175.26 175.78 2kot s LEU 71 N 2.11 3.96 1.04 1.80 1.02 0.18 -4.90 118.68 123.90 2kot s LEU 71 Ca 0.03 -2.19 -0.11 0.00 0.02 0.00 0.00 54.13 51.87 2kot s LEU 71 Cb -0.15 -2.54 0.22 0.00 0.02 0.00 0.00 46.19 43.73 2kot s LEU 71 CO -0.07 -1.21 1.08 -0.54 0.02 0.00 0.00 176.35 175.63 2kot s LYS 72 N 4.03 0.01 0.54 1.70 1.02 -1.26 -0.74 119.74 125.04 2kot s LYS 72 Ca 0.49 1.17 0.28 0.00 0.02 0.00 0.00 55.97 57.93 2kot s LYS 72 Cb 0.01 -1.64 1.56 0.00 -0.52 0.00 0.00 37.83 37.24 2kot s LYS 72 CO 0.00 -3.20 2.12 0.35 -0.92 0.00 0.00 175.35 173.71 2kot h PHE 73 N -2.26 0.00 0.00 3.18 3.57 -1.95 0.47 116.94 119.94 2kot h PHE 73 Ca -0.53 0.00 -0.12 0.00 3.53 0.00 0.00 57.97 60.85 2kot h PHE 73 Cb 1.30 0.00 -0.02 0.00 2.79 0.00 0.00 35.95 40.02 2kot h PHE 73 CO 0.38 0.09 -0.57 -0.97 -2.23 0.00 0.00 178.31 175.00 2kot h ASN 74 N 0.00 0.00 0.17 0.41 -0.73 -1.92 0.58 115.58 114.09 2kot h ASN 74 Ca -0.00 0.00 -0.34 0.00 1.87 0.00 0.00 56.30 57.83 2kot h ASN 74 Cb 0.25 0.00 0.01 0.00 0.27 0.00 0.00 38.32 38.85 2kot h ASN 74 CO 0.01 0.57 -1.70 -0.33 -0.37 0.00 0.00 177.43 175.62 2kot h GLU 75 N 0.00 0.37 0.00 6.67 3.07 -1.44 -3.33 114.58 119.92 2kot h GLU 75 Ca -0.01 -0.63 0.00 0.00 -0.50 0.00 0.00 59.36 58.23 2kot h GLU 75 Cb 1.07 0.23 0.00 0.00 -0.84 0.00 0.00 28.75 29.21 2kot h GLU 75 CO 0.07 1.30 0.00 -0.92 -1.40 0.00 0.00 179.01 178.07 2kot h TYR 76 N 0.03 0.00 -0.73 4.33 3.20 -0.14 -3.24 116.97 120.42 2kot h TYR 76 Ca -0.34 0.00 0.18 0.00 3.14 0.00 0.00 58.73 61.71 2kot h TYR 76 Cb 2.04 0.00 -0.04 0.00 1.54 0.00 0.00 36.73 40.27 2kot h TYR 76 CO 0.11 0.00 0.50 2.35 -1.64 0.00 0.00 178.16 179.48 2kot h TRP 77 N 0.00 0.26 0.00 -3.82 7.01 -0.99 -1.48 115.95 116.93 2kot h TRP 77 Ca 0.00 0.01 -0.06 0.00 2.11 0.00 0.00 58.89 60.95 2kot h TRP 77 Cb 0.48 -0.08 -0.01 0.00 -2.10 0.00 0.00 29.16 27.45 2kot h TRP 77 CO 0.00 0.09 -0.27 0.00 -2.79 0.00 0.00 178.44 175.47 2kot h ARG 78 N 0.21 0.00 0.05 2.65 2.47 -1.80 -3.12 114.38 114.85 2kot h ARG 78 Ca 0.36 0.00 -0.27 0.00 -1.26 0.00 0.00 59.98 58.80 2kot h ARG 78 Cb 1.10 0.00 -0.02 0.00 -1.65 0.00 0.00 29.97 29.39 2kot h ARG 78 CO -0.07 0.27 -1.41 1.25 0.56 0.00 0.00 179.97 180.57 2kot h LEU 79 N 0.00 0.17 -1.45 3.04 5.85 -1.52 -3.30 115.31 118.10 2kot h LEU 79 Ca -0.00 -0.24 0.01 0.00 0.84 0.00 0.00 57.88 58.48 2kot h LEU 79 Cb 0.66 -0.06 -0.03 0.00 0.37 0.00 0.00 40.66 41.61 2kot h LEU 79 CO 0.04 1.20 0.37 0.40 -0.34 0.00 0.00 178.44 180.11 2kot h ILE 80 N 0.03 1.14 -0.42 4.05 1.08 -1.46 0.13 117.51 122.06 2kot h ILE 80 Ca -0.18 -0.26 -0.12 0.00 -0.39 0.00 0.00 64.86 63.91 2kot h ILE 80 Cb 1.94 0.32 -0.01 0.00 -3.07 0.00 0.00 36.82 35.99 2kot h ILE 80 CO 0.13 0.14 -0.21 1.23 -0.69 0.00 0.00 178.15 178.75 2kot h GLY 81 N 0.76 0.90 1.75 5.37 0.00 -1.67 -2.95 103.07 107.23 2kot h GLY 81 Ca 0.21 -0.76 -0.14 0.00 0.00 0.00 0.00 47.33 46.64 2kot h GLY 81 CO -0.05 0.69 -0.56 0.83 0.00 0.00 0.00 176.54 177.45 2kot h GLU 82 N 0.72 0.26 -0.01 4.80 4.39 -1.40 -2.18 114.58 121.17 2kot h GLU 82 Ca 0.10 -0.17 0.01 0.00 0.34 0.00 0.00 59.36 59.65 2kot h GLU 82 Cb 0.73 0.02 -0.01 0.00 -0.10 0.00 0.00 28.75 29.39 2kot h GLU 82 CO 0.06 0.76 -0.06 -0.07 -1.16 0.00 0.00 179.01 178.54 2kot h LEU 83 N 0.20 -0.16 0.00 1.33 4.07 -0.62 -1.42 115.31 118.71 2kot h LEU 83 Ca -0.00 0.03 0.00 0.00 0.08 0.00 0.00 57.88 57.99 2kot h LEU 83 Cb 1.05 0.07 0.00 0.00 1.08 0.00 0.00 40.66 42.87 2kot h LEU 83 CO 0.09 -0.08 -0.21 0.00 -1.08 0.00 0.00 178.44 177.15 2kot h ALA 84 N 0.91 0.87 0.13 1.53 0.00 -1.57 -3.18 119.26 117.95 2kot h ALA 84 Ca 0.03 0.00 -0.30 0.00 0.00 0.00 0.00 54.91 54.64 2kot h ALA 84 Cb 0.13 0.00 0.00 0.00 0.00 0.00 0.00 17.79 17.92 2kot h ALA 84 CO -0.07 0.00 -1.42 -0.22 0.00 0.00 0.00 179.25 177.54 2kot h LYS 85 N 0.00 0.28 0.00 0.00 3.64 -1.23 -3.35 116.57 115.91 2kot h LYS 85 Ca 0.00 -0.48 -0.04 0.00 -1.27 0.00 0.00 60.65 58.86 2kot h LYS 85 Cb 0.83 0.18 -0.01 0.00 -0.41 0.00 0.00 32.23 32.83 2kot h LYS 85 CO 0.00 1.18 -0.23 0.93 -2.27 0.00 0.00 179.45 179.06 2kot h GLU 86 N 0.08 0.00 -0.73 1.90 4.39 -1.35 -3.13 114.58 115.73 2kot h GLU 86 Ca -0.20 0.00 -0.04 0.00 0.34 0.00 0.00 59.36 59.46 2kot h GLU 86 Cb 2.01 0.00 -0.03 0.00 -0.10 0.00 0.00 28.75 30.63 2kot h GLU 86 CO 0.19 0.19 0.32 0.97 -1.16 0.00 0.00 179.01 179.52 2kot h ILE 87 N 0.00 1.25 0.07 3.13 -0.00 -1.68 -3.06 117.51 117.21 2kot h ILE 87 Ca -0.00 -0.74 -0.15 0.00 -0.00 0.00 0.00 64.86 63.97 2kot h ILE 87 Cb 1.15 0.37 0.00 0.00 -0.00 0.00 0.00 36.82 38.35 2kot h ILE 87 CO 0.03 0.30 -0.73 0.08 -0.00 0.00 0.00 178.15 177.83 2kot h ARG 88 N 1.04 0.14 -2.11 2.19 0.11 -1.73 -3.46 114.38 110.55 2kot h ARG 88 Ca 0.25 -0.24 -0.29 0.00 0.10 0.00 0.00 59.98 59.79 2kot h ARG 88 Cb 0.17 0.09 -0.33 0.00 1.11 0.00 0.00 29.97 31.02 2kot h ARG 88 CO -0.02 1.11 -0.61 -1.59 0.10 0.00 0.00 179.97 178.96 2kot s LYS 89 N -2.36 0.32 -0.11 0.08 -2.85 -1.18 -4.83 119.74 108.81 2kot s LYS 89 Ca -0.19 -0.00 -0.03 0.00 -1.00 0.00 0.00 55.97 54.75 2kot s LYS 89 Cb 0.01 -0.66 -0.25 0.00 -2.06 0.00 0.00 37.83 34.87 2kot s LYS 89 CO 0.73 -0.95 0.39 0.36 0.10 0.00 0.00 175.35 175.98 2kot n LYS 90 N 5.32 0.74 -3.83 1.78 0.00 -1.16 -4.40 118.16 116.61 2kot n LYS 90 Ca -0.02 0.26 -0.31 0.00 -0.00 0.00 0.00 58.31 58.24 2kot n LYS 90 Cb 0.47 -1.71 -0.11 0.00 -0.00 0.00 0.00 35.03 33.68 2kot n LYS 90 CO 0.00 0.00 0.00 0.15 0.00 0.00 0.00 177.40 177.55 2kot s LYS 91 N -2.56 2.63 -1.21 -1.58 1.02 -1.26 -5.01 119.74 111.77 2kot s LYS 91 Ca -0.20 -3.24 -0.11 0.00 0.02 0.00 0.00 55.97 52.44 2kot s LYS 91 Cb 0.07 -3.56 -0.07 0.00 -0.52 0.00 0.00 37.83 33.75 2kot s LYS 91 CO 0.77 -1.26 2.37 -0.40 -0.92 0.00 0.00 175.35 175.91 2kot n ASP 92 N 2.21 5.57 0.00 2.83 5.75 -1.26 -3.04 116.55 128.61 2kot n ASP 92 Ca 0.18 -2.54 0.00 0.00 -0.01 0.00 0.00 54.79 52.42 2kot n ASP 92 Cb 0.35 -1.34 0.00 0.00 -1.03 0.00 0.00 41.12 39.11 2kot n ASP 92 CO 0.00 0.00 0.00 -0.11 -0.11 0.00 0.00 177.20 176.98 2kot n LEU 93 N 4.86 0.00 -0.06 -2.12 7.94 -1.26 -5.02 117.00 121.33 2kot n LEU 93 Ca 0.57 0.00 -0.08 0.00 -1.11 0.00 0.00 56.01 55.39 2kot n LEU 93 Cb 0.25 0.08 -0.07 0.00 0.53 0.00 0.00 43.42 44.21 2kot n LEU 93 CO 0.84 -0.08 0.13 0.50 -1.11 0.00 0.00 177.39 177.67 2kot h LYS 94 N 0.00 0.00 -4.46 1.96 1.63 -2.00 -3.46 116.57 110.24 2kot h LYS 94 Ca 0.00 0.00 -0.51 0.00 -0.85 0.00 0.00 60.65 59.29 2kot h LYS 94 Cb 0.00 0.00 -0.34 0.00 -0.60 0.00 0.00 32.23 31.29 2kot h LYS 94 CO 0.00 0.53 -0.81 0.96 -3.45 0.00 0.00 179.45 176.68 2kot s ILE 95 N -1.96 1.09 -0.33 2.00 -4.36 -1.17 -5.05 121.20 111.43 2kot s ILE 95 Ca -0.12 -0.43 0.17 0.00 -0.26 0.00 0.00 60.65 60.02 2kot s ILE 95 Cb -0.01 -1.03 0.46 0.00 1.25 0.00 0.00 42.46 43.13 2kot s ILE 95 CO 0.37 0.35 0.96 -2.11 0.24 0.00 0.00 174.94 174.76 2kot n ARG 96 N 4.07 1.33 -3.15 0.37 1.85 -1.26 -4.50 116.66 115.37 2kot n ARG 96 Ca -0.21 -3.35 0.05 0.00 -1.00 0.00 0.00 57.85 53.34 2kot n ARG 96 Cb 0.51 -1.32 -0.00 0.00 -1.05 0.00 0.00 32.46 30.60 2kot n ARG 96 CO 0.00 0.00 0.00 -1.59 -0.01 0.00 0.00 177.63 176.03 2kot s LYS 97 N -3.16 0.26 0.00 2.89 -2.85 -1.26 -5.13 119.74 110.49 2kot s LYS 97 Ca 0.29 0.29 0.00 0.00 -1.00 0.00 0.00 55.97 55.54 2kot s LYS 97 Cb 0.45 0.14 0.00 0.00 -2.06 0.00 0.00 37.83 36.36 2kot s LYS 97 CO 0.02 -0.46 0.37 1.17 0.10 0.00 0.00 175.35 176.55