#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 -1.58 -0.23 3.17 0.00 -1.26 -5.12 121.76 116.74 2kot s ALA 2 Ca 0.00 1.90 -0.14 0.00 0.00 0.00 0.00 51.96 53.72 2kot s ALA 2 Cb 0.00 -1.11 -0.04 0.00 0.00 0.00 0.00 23.12 21.96 2kot s ALA 2 CO 0.00 -0.31 0.31 0.00 0.00 0.00 0.00 175.76 175.76 2kot s ALA 3 N 0.76 3.57 -0.02 0.00 0.00 -1.26 -5.08 121.76 119.73 2kot s ALA 3 Ca -0.03 -0.72 0.02 0.00 0.00 0.00 0.00 51.96 51.22 2kot s ALA 3 Cb -0.05 -2.54 0.01 0.00 0.00 0.00 0.00 23.12 20.54 2kot s ALA 3 CO -0.06 -0.34 -0.05 -2.00 0.00 0.00 0.00 175.76 173.31 2kot s GLU 4 N 1.39 0.68 0.41 0.00 2.12 -1.26 -4.97 118.70 117.07 2kot s GLU 4 Ca 0.14 -0.16 -0.23 0.00 0.36 0.00 0.00 54.97 55.08 2kot s GLU 4 Cb -0.15 -0.68 -0.10 0.00 0.26 0.00 0.00 34.13 33.47 2kot s GLU 4 CO 0.07 0.03 0.99 -1.25 -0.54 0.00 0.00 175.26 174.56 2kot s PRO 5 N 0.41 4.19 0.00 4.30 0.04 -1.26 -4.95 135.00 137.73 2kot s PRO 5 Ca -0.05 1.31 0.00 0.00 0.04 0.00 0.00 61.00 62.30 2kot s PRO 5 Cb -0.09 -2.38 0.00 0.00 0.04 0.00 0.00 34.50 32.07 2kot s PRO 5 CO -0.00 -0.08 0.00 1.28 0.04 0.00 0.00 177.00 178.24 2kot n LEU 6 N -0.32 0.00 -4.90 -3.56 4.77 -1.26 -5.03 117.00 106.69 2kot n LEU 6 Ca 0.06 0.00 -0.20 0.00 -0.03 0.00 0.00 56.01 55.84 2kot n LEU 6 Cb 0.52 0.00 -0.02 0.00 -2.33 0.00 0.00 43.42 41.58 2kot n LEU 6 CO 0.41 -0.25 -0.02 -0.89 -1.33 0.00 0.00 177.39 175.31 2kot s THR 7 N -0.50 3.56 0.13 -5.08 2.01 -1.26 -4.93 115.64 109.57 2kot s THR 7 Ca 0.00 -1.24 -0.20 0.00 0.31 0.00 0.00 61.69 60.56 2kot s THR 7 Cb 0.00 -3.22 -0.02 0.00 0.01 0.00 0.00 72.50 69.27 2kot s THR 7 CO 0.00 -0.14 1.70 -0.08 -0.69 0.00 0.00 174.62 175.41 2kot h GLU 8 N 1.08 -0.02 -0.30 4.92 4.81 -2.01 0.40 114.58 123.46 2kot h GLU 8 Ca -0.44 0.00 -0.09 0.00 -0.13 0.00 0.00 59.36 58.70 2kot h GLU 8 Cb 1.26 0.00 -0.02 0.00 0.63 0.00 0.00 28.75 30.63 2kot h GLU 8 CO 0.56 -0.01 -0.20 -0.07 -0.73 0.00 0.00 179.01 178.56 2kot h LEU 9 N -0.02 0.55 -0.43 1.64 3.38 -2.00 -1.66 115.31 116.77 2kot h LEU 9 Ca 0.10 -0.17 -0.16 0.00 0.09 0.00 0.00 57.88 57.73 2kot h LEU 9 Cb 0.17 -0.15 -0.00 0.00 0.09 0.00 0.00 40.66 40.77 2kot h LEU 9 CO -0.22 0.76 -0.46 -0.33 0.09 0.00 0.00 178.44 178.27 2kot h GLU 10 N 0.50 0.80 -0.02 1.13 5.08 -1.87 -3.09 114.58 117.10 2kot h GLU 10 Ca 0.08 -0.45 -0.07 0.00 -1.00 0.00 0.00 59.36 57.91 2kot h GLU 10 Cb 0.62 0.03 -0.01 0.00 0.50 0.00 0.00 28.75 29.89 2kot h GLU 10 CO 0.04 1.09 -0.34 1.49 -1.00 0.00 0.00 179.01 180.29 2kot h GLU 11 N 0.63 0.05 -0.44 2.33 4.81 0.01 -0.40 114.58 121.56 2kot h GLU 11 Ca 0.04 -0.02 -0.04 0.00 -0.13 0.00 0.00 59.36 59.21 2kot h GLU 11 Cb 1.04 -0.00 -0.02 0.00 0.63 0.00 0.00 28.75 30.40 2kot h GLU 11 CO 0.10 0.38 0.12 0.77 -0.73 0.00 0.00 179.01 179.65 2kot h SER 12 N 0.04 0.66 0.89 1.04 0.02 -1.22 0.03 113.55 115.01 2kot h SER 12 Ca 0.00 -0.22 0.00 0.00 -0.84 0.00 0.00 61.79 60.73 2kot h SER 12 Cb 0.62 -0.17 0.00 0.00 0.14 0.00 0.00 62.40 62.99 2kot h SER 12 CO 0.05 0.71 -0.34 2.30 -1.14 0.00 0.00 176.83 178.41 2kot n ILE 13 N -4.53 0.21 0.01 3.27 -6.64 -1.13 -3.85 119.36 106.70 2kot n ILE 13 Ca 0.00 -0.13 -0.22 0.00 -1.77 0.00 0.00 62.75 60.63 2kot n ILE 13 Cb 0.20 -0.18 -0.14 0.00 -1.44 0.00 0.00 39.64 38.08 2kot n ILE 13 CO 0.00 0.00 0.00 -0.08 -1.77 0.00 0.00 176.55 174.70 2kot h GLU 14 N 0.00 0.27 0.00 6.28 4.22 -0.88 -3.37 114.58 121.10 2kot h GLU 14 Ca 0.00 -0.46 -0.03 0.00 0.08 0.00 0.00 59.36 58.95 2kot h GLU 14 Cb 0.62 0.17 -0.00 0.00 0.50 0.00 0.00 28.75 30.03 2kot h GLU 14 CO 0.00 1.22 -0.13 1.79 -2.18 0.00 0.00 179.01 179.71 2kot h THR 15 N -0.07 1.01 0.00 0.32 1.35 -1.12 -1.70 112.91 112.70 2kot h THR 15 Ca -0.38 -0.47 -0.05 0.00 -0.55 0.00 0.00 66.41 64.96 2kot h THR 15 Cb 1.94 1.26 -0.01 0.00 -1.73 0.00 0.00 68.15 69.62 2kot h THR 15 CO 0.08 0.13 -0.24 0.58 -0.25 0.00 0.00 175.52 175.82 2kot h VAL 16 N 0.00 1.03 0.00 6.82 2.07 -1.72 -2.53 116.25 121.92 2kot h VAL 16 Ca -0.00 -0.85 0.00 0.00 0.82 0.00 0.00 66.70 66.67 2kot h VAL 16 Cb 0.25 1.48 0.00 0.00 -1.52 0.00 0.00 31.29 31.50 2kot h VAL 16 CO 0.02 0.23 -0.04 0.58 0.02 0.00 0.00 177.57 178.38 2kot h VAL 17 N 0.00 0.00 -0.99 2.57 2.07 -1.48 -3.36 116.25 115.06 2kot h VAL 17 Ca -0.00 -0.55 0.17 0.00 0.82 0.00 0.00 66.70 67.13 2kot h VAL 17 Cb 0.46 0.00 -0.09 0.00 -1.52 0.00 0.00 31.29 30.13 2kot h VAL 17 CO 0.03 0.00 0.62 0.71 0.02 0.00 0.00 177.57 178.95 2kot h THR 18 N -0.55 0.77 -0.26 2.57 1.35 -1.54 0.28 112.91 115.53 2kot h THR 18 Ca 0.00 -0.27 -0.08 0.00 -0.55 0.00 0.00 66.41 65.50 2kot h THR 18 Cb 0.04 -0.09 -0.01 0.00 -1.73 0.00 0.00 68.15 66.35 2kot h THR 18 CO 0.00 0.14 -0.20 0.74 -0.25 0.00 0.00 175.52 175.95 2kot h THR 19 N 0.79 1.25 0.00 6.82 2.02 -1.66 -3.33 112.91 118.80 2kot h THR 19 Ca 0.54 -1.15 0.00 0.00 0.77 0.00 0.00 66.41 66.56 2kot h THR 19 Cb 0.80 1.27 0.00 0.00 -1.74 0.00 0.00 68.15 68.49 2kot h THR 19 CO -0.32 0.37 -1.35 0.33 0.37 0.00 0.00 175.52 174.92 2kot n PHE 20 N -4.16 0.00 0.58 3.16 7.35 -0.99 -4.62 117.46 118.78 2kot n PHE 20 Ca -0.00 0.00 0.12 0.00 -0.76 0.00 0.00 57.45 56.81 2kot n PHE 20 Cb 0.37 -0.19 0.45 0.00 0.35 0.00 0.00 39.48 40.46 2kot n PHE 20 CO 0.00 0.00 0.00 1.19 -0.76 0.00 0.00 176.76 177.19 2kot n PHE 21 N -1.78 0.61 0.15 -5.13 3.01 0.96 -1.60 117.46 113.69 2kot n PHE 21 Ca -0.01 0.21 -0.00 0.00 1.01 0.00 0.00 57.45 58.65 2kot n PHE 21 Cb 0.23 -0.84 0.23 0.00 -0.01 0.00 0.00 39.48 39.09 2kot n PHE 21 CO 0.00 0.00 0.00 1.15 1.01 0.00 0.00 176.76 178.92 2kot h THR 22 N 0.00 1.38 0.00 4.37 2.02 -1.79 -2.65 112.91 116.24 2kot h THR 22 Ca 0.00 -1.86 -0.34 0.00 0.77 0.00 0.00 66.41 64.99 2kot h THR 22 Cb 0.49 2.00 -0.06 0.00 -1.74 0.00 0.00 68.15 68.84 2kot h THR 22 CO 0.00 0.53 -2.24 0.49 0.37 0.00 0.00 175.52 174.67 2kot n PHE 23 N -3.89 0.19 0.18 3.16 3.72 -1.13 -4.43 117.46 115.26 2kot n PHE 23 Ca -0.01 0.07 0.04 0.00 -0.05 0.00 0.00 57.45 57.49 2kot n PHE 23 Cb 0.55 -1.01 0.30 0.00 -0.94 0.00 0.00 39.48 38.37 2kot n PHE 23 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 176.76 176.71 2kot h ALA 24 N 1.05 1.01 0.00 4.37 0.00 -1.34 -3.16 119.26 121.19 2kot h ALA 24 Ca -0.47 -0.40 -0.00 0.00 0.00 0.00 0.00 54.91 54.04 2kot h ALA 24 Cb 2.15 -0.07 -0.00 0.00 0.00 0.00 0.00 17.79 19.87 2kot h ALA 24 CO 0.04 0.55 -0.01 0.07 0.00 0.00 0.00 179.25 179.90 2kot h ARG 25 N 0.00 0.00 -0.79 0.00 0.11 -1.68 -3.11 114.38 108.92 2kot h ARG 25 Ca -0.00 0.00 0.13 0.00 0.10 0.00 0.00 59.98 60.21 2kot h ARG 25 Cb 0.93 0.00 -0.09 0.00 1.11 0.00 0.00 29.97 31.93 2kot h ARG 25 CO 0.06 0.01 0.38 0.37 0.10 0.00 0.00 179.97 180.88 2kot h GLN 26 N 0.00 0.56 0.00 0.08 4.15 -1.82 -3.44 115.11 114.64 2kot h GLN 26 Ca -0.00 -0.03 -0.43 0.00 0.77 0.00 0.00 58.65 58.95 2kot h GLN 26 Cb 0.07 -0.13 0.13 0.00 0.21 0.00 0.00 27.48 27.77 2kot h GLN 26 CO 0.00 0.37 0.29 0.39 -1.93 0.00 0.00 178.83 177.95 2kot n GLU 27 N -4.90 -0.79 -1.50 1.69 -0.58 -1.17 -5.02 120.64 108.37 2kot n GLU 27 Ca 0.15 -2.27 -0.44 0.00 -0.42 0.00 0.00 57.16 54.18 2kot n GLU 27 Cb 0.38 -1.05 -0.01 0.00 -0.57 0.00 0.00 31.44 30.19 2kot n GLU 27 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06 2kot n GLY 28 N -3.05 -1.04 1.09 0.62 0.00 -1.26 -4.73 105.19 96.82 2kot n GLY 28 Ca 0.16 0.23 0.00 0.00 0.00 0.00 0.00 46.02 46.41 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 0.73 -3.01 0.05 1.61 1.74 -1.26 -4.72 116.66 111.80 2kot n ARG 29 Ca 0.12 2.29 0.12 0.00 -0.77 0.00 0.00 57.85 59.61 2kot n ARG 29 Cb 0.33 -2.71 0.21 0.00 -1.02 0.00 0.00 32.46 29.27 2kot n ARG 29 CO 0.00 0.00 0.00 1.63 -1.52 0.00 0.00 177.63 177.74 2kot n LYS 30 N -1.58 0.24 -2.94 5.56 4.76 -1.26 -4.31 118.16 118.62 2kot n LYS 30 Ca 0.00 0.08 -0.25 0.00 -2.87 0.00 0.00 58.31 55.27 2kot n LYS 30 Cb 0.16 -1.66 -0.03 0.00 -1.84 0.00 0.00 35.03 31.66 2kot n LYS 30 CO 0.00 0.00 0.00 -0.25 -1.37 0.00 0.00 177.40 175.78 2kot n ASP 31 N -2.02 3.93 -3.60 4.39 8.00 -1.26 -4.80 116.55 121.19 2kot n ASP 31 Ca 0.04 -3.58 -0.16 0.00 0.71 0.00 0.00 54.79 51.80 2kot n ASP 31 Cb 0.42 -0.56 -0.07 0.00 -0.02 0.00 0.00 41.12 40.89 2kot n ASP 31 CO 0.00 0.00 0.00 -0.94 -0.39 0.00 0.00 177.20 175.87 2kot s SER 32 N -3.33 -0.53 0.25 -2.24 1.04 -1.26 -3.85 113.70 103.79 2kot s SER 32 Ca 0.47 0.59 -0.13 0.00 0.48 0.00 0.00 55.95 57.37 2kot s SER 32 Cb 0.30 0.54 -0.08 0.00 0.10 0.00 0.00 66.02 66.88 2kot s SER 32 CO -0.13 -0.53 0.63 -0.76 0.98 0.00 0.00 173.24 173.42 2kot s LEU 33 N -1.10 4.16 0.43 2.42 1.02 0.15 -4.50 118.68 121.27 2kot s LEU 33 Ca -0.11 1.10 -0.13 0.00 0.02 0.00 0.00 54.13 55.01 2kot s LEU 33 Cb -0.02 -3.77 -0.07 0.00 0.02 0.00 0.00 46.19 42.35 2kot s LEU 33 CO 0.08 -0.09 0.83 -0.55 0.02 0.00 0.00 176.35 176.63 2kot s SER 34 N -2.21 6.58 0.18 2.29 0.15 -1.26 -0.89 113.70 118.53 2kot s SER 34 Ca 0.48 1.28 0.02 0.00 0.70 0.00 0.00 55.95 58.44 2kot s SER 34 Cb -0.12 -2.38 0.04 0.00 -1.71 0.00 0.00 66.02 61.85 2kot s SER 34 CO 0.20 -0.44 1.41 1.62 1.20 0.00 0.00 173.24 177.23 2kot h VAL 35 N 1.13 1.47 0.14 4.45 3.04 -1.95 -2.69 116.25 121.83 2kot h VAL 35 Ca -0.47 -2.47 -0.25 0.00 -1.01 0.00 0.00 66.70 62.50 2kot h VAL 35 Cb 1.19 2.36 0.01 0.00 -2.01 0.00 0.00 31.29 32.83 2kot h VAL 35 CO 0.63 0.72 -1.20 -1.13 -1.01 0.00 0.00 177.57 175.58 2kot h ASN 36 N 0.13 0.45 0.48 3.17 -1.24 -1.95 -3.31 115.58 113.32 2kot h ASN 36 Ca -0.04 -0.90 -0.05 0.00 0.71 0.00 0.00 56.30 56.02 2kot h ASN 36 Cb 1.42 -0.15 -0.01 0.00 0.73 0.00 0.00 38.32 40.32 2kot h ASN 36 CO 0.13 1.54 -0.26 -0.33 -1.29 0.00 0.00 177.43 177.22 2kot h GLU 37 N -0.29 0.00 -0.40 6.67 5.08 -1.99 -2.95 114.58 120.70 2kot h GLU 37 Ca -0.24 0.00 -0.10 0.00 -1.00 0.00 0.00 59.36 58.01 2kot h GLU 37 Cb 1.75 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 30.99 2kot h GLU 37 CO 0.11 0.26 -0.16 0.35 -1.00 0.00 0.00 179.01 178.57 2kot h PHE 38 N 0.00 0.93 -0.10 4.33 3.57 -1.61 -0.65 116.94 123.41 2kot h PHE 38 Ca -0.00 -0.22 -0.05 0.00 3.53 0.00 0.00 57.97 61.22 2kot h PHE 38 Cb 0.57 -0.22 -0.01 0.00 2.79 0.00 0.00 35.95 39.08 2kot h PHE 38 CO 0.00 0.97 -0.19 -0.22 -2.23 0.00 0.00 178.31 176.64 2kot h LYS 39 N 0.62 0.16 0.07 1.11 3.64 -1.60 -2.79 116.57 117.78 2kot h LYS 39 Ca 0.09 -0.04 -0.28 0.00 -1.27 0.00 0.00 60.65 59.15 2kot h LYS 39 Cb 0.70 -0.02 -0.02 0.00 -0.41 0.00 0.00 32.23 32.49 2kot h LYS 39 CO 0.05 0.35 -1.46 0.93 -2.27 0.00 0.00 179.45 177.05 2kot h GLU 40 N 0.15 0.16 -0.63 1.90 5.08 -1.46 -3.26 114.58 116.52 2kot h GLU 40 Ca 0.03 -0.27 -0.07 0.00 -1.00 0.00 0.00 59.36 58.06 2kot h GLU 40 Cb 0.43 0.10 -0.03 0.00 0.50 0.00 0.00 28.75 29.75 2kot h GLU 40 CO 0.03 0.98 0.13 1.25 -1.00 0.00 0.00 179.01 180.40 2kot h LEU 41 N 0.04 0.94 -0.82 1.33 5.85 -1.00 -2.83 115.31 118.82 2kot h LEU 41 Ca -0.21 -0.20 -0.12 0.00 0.84 0.00 0.00 57.88 58.20 2kot h LEU 41 Cb 1.97 -0.25 -0.02 0.00 0.37 0.00 0.00 40.66 42.73 2kot h LEU 41 CO 0.14 0.93 -0.57 0.58 -0.34 0.00 0.00 178.44 179.17 2kot h VAL 42 N 0.95 1.37 -1.58 1.05 2.07 -1.63 -1.89 116.25 116.58 2kot h VAL 42 Ca 0.20 -1.99 -0.66 0.00 0.82 0.00 0.00 66.70 65.07 2kot h VAL 42 Cb 0.37 2.08 -0.35 0.00 -1.52 0.00 0.00 31.29 31.87 2kot h VAL 42 CO 0.00 0.56 0.07 0.41 0.02 0.00 0.00 177.57 178.64 2kot n THR 43 N -3.80 2.95 0.04 2.57 -1.04 -1.08 -2.51 114.28 111.41 2kot n THR 43 Ca -0.01 -4.46 0.00 0.00 -2.04 0.00 0.00 64.05 57.54 2kot n THR 43 Cb 0.59 -1.24 0.00 0.00 -1.82 0.00 0.00 70.33 67.86 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 -0.56 0.00 0.00 -2.82 7.27 -1.12 -4.95 117.38 115.20 2kot n GLN 44 Ca 0.47 0.00 0.04 0.00 0.07 0.00 0.00 57.00 57.58 2kot n GLN 44 Cb 0.53 0.00 0.01 0.00 2.41 0.00 0.00 30.24 33.19 2kot n GLN 44 CO 0.00 0.00 0.00 0.94 0.07 0.00 0.00 177.06 178.07 2kot n GLN 45 N -2.58 1.58 -2.83 3.69 7.27 -0.92 -4.72 117.38 118.88 2kot n GLN 45 Ca 0.00 -0.68 -0.00 0.00 0.07 0.00 0.00 57.00 56.39 2kot n GLN 45 Cb 0.00 -1.06 0.05 0.00 2.41 0.00 0.00 30.24 31.64 2kot n GLN 45 CO 0.00 0.00 0.00 -0.11 0.07 0.00 0.00 177.06 177.02 2kot n LEU 46 N -0.06 1.48 0.14 1.69 7.94 -0.76 -4.96 117.00 122.47 2kot n LEU 46 Ca 0.04 -3.05 -0.25 0.00 -1.11 0.00 0.00 56.01 51.65 2kot n LEU 46 Cb 0.18 0.47 -0.16 0.00 0.53 0.00 0.00 43.42 44.44 2kot n LEU 46 CO 0.08 1.07 -0.24 1.55 -1.11 0.00 0.00 177.39 178.74 2kot h PRO 47 N 2.58 0.52 -0.19 1.96 0.13 -1.76 -3.21 132.00 132.03 2kot h PRO 47 Ca -0.15 -0.89 -0.19 0.00 -0.87 0.00 0.00 66.00 63.90 2kot h PRO 47 Cb 1.27 0.33 0.00 0.00 0.13 0.00 0.00 31.00 32.73 2kot h PRO 47 CO 0.18 1.43 -0.64 0.45 -0.23 0.00 0.00 178.00 179.19 2kot h HIS 48 N 0.11 0.89 0.88 1.56 3.86 -1.93 -3.33 115.15 117.19 2kot h HIS 48 Ca -0.26 -0.35 -0.04 0.00 -1.16 0.00 0.00 60.37 58.56 2kot h HIS 48 Cb 2.14 -0.15 0.01 0.00 1.06 0.00 0.00 27.41 30.46 2kot h HIS 48 CO 0.13 1.14 -0.42 1.25 0.86 0.00 0.00 177.93 180.89 2kot h LEU 49 N 0.50 -1.00 -8.08 2.43 5.85 -1.94 -3.37 115.31 109.70 2kot h LEU 49 Ca -0.01 0.03 -0.75 0.00 0.84 0.00 0.00 57.88 57.98 2kot h LEU 49 Cb 1.23 0.26 -0.24 0.00 0.37 0.00 0.00 40.66 42.28 2kot h LEU 49 CO 0.13 -0.67 -0.15 -0.22 -0.34 0.00 0.00 178.44 177.19 2kot s LEU 50 N -9.87 6.12 0.55 2.25 0.20 -1.21 -4.42 118.68 112.29 2kot s LEU 50 Ca -0.18 -1.81 0.23 0.00 0.69 0.00 0.00 54.13 53.05 2kot s LEU 50 Cb 0.02 -2.22 1.44 0.00 -0.43 0.00 0.00 46.19 45.00 2kot s LEU 50 CO 0.55 -0.87 2.10 0.07 -0.29 0.00 0.00 176.35 177.91 2kot h LYS 51 N 8.84 0.00 -5.79 1.98 2.10 -1.74 -3.35 116.57 118.61 2kot h LYS 51 Ca -0.27 0.00 -0.61 0.00 -2.00 0.00 0.00 60.65 57.77 2kot h LYS 51 Cb 1.09 0.00 -0.07 0.00 -0.90 0.00 0.00 32.23 32.35 2kot h LYS 51 CO 1.03 0.00 1.97 0.34 -2.00 0.00 0.00 179.45 180.79 2kot s ASP 52 N -6.43 6.48 -0.18 7.07 2.15 -1.26 -4.67 116.67 119.83 2kot s ASP 52 Ca -0.05 -2.27 0.06 0.00 0.43 0.00 0.00 52.55 50.72 2kot s ASP 52 Cb 0.17 -2.58 -0.22 0.00 -0.30 0.00 0.00 42.92 39.99 2kot s ASP 52 CO 0.65 -1.55 0.13 1.33 -0.17 0.00 0.00 175.17 175.56 2kot n VAL 53 N 6.68 1.55 -0.04 1.11 0.24 -1.26 -4.62 118.33 122.00 2kot n VAL 53 Ca 0.48 -0.70 -0.13 0.00 -2.04 0.00 0.00 64.34 61.95 2kot n VAL 53 Cb 0.46 -1.18 -0.11 0.00 -1.47 0.00 0.00 33.84 31.54 2kot n VAL 53 CO 0.00 0.00 0.00 1.23 -2.14 0.00 0.00 176.83 175.92 2kot h GLY 54 N 2.56 -0.01 -7.36 7.63 0.00 -1.96 -3.41 103.07 100.53 2kot h GLY 54 Ca -0.49 0.01 -0.65 0.00 0.00 0.00 0.00 47.33 46.19 2kot h GLY 54 CO 0.01 -0.01 1.27 -0.45 0.00 0.00 0.00 176.54 177.36 2kot s SER 55 N -6.00 6.62 -0.66 0.19 0.15 -1.26 -4.85 113.70 107.89 2kot s SER 55 Ca -0.17 -1.89 -0.00 0.00 0.70 0.00 0.00 55.95 54.59 2kot s SER 55 Cb -0.01 -2.49 0.41 0.00 -1.71 0.00 0.00 66.02 62.22 2kot s SER 55 CO 0.65 -1.24 1.82 -0.11 1.20 0.00 0.00 173.24 175.56 2kot n LEU 56 N 7.64 6.94 -0.03 3.45 -0.00 -1.26 -4.52 117.00 129.21 2kot n LEU 56 Ca 0.31 -4.67 -0.06 0.00 -0.00 0.00 0.00 56.01 51.59 2kot n LEU 56 Cb 0.49 -0.87 -0.03 0.00 -0.00 0.00 0.00 43.42 43.01 2kot n LEU 56 CO 0.60 1.75 -0.72 -0.90 -0.00 0.00 0.00 177.39 178.12 2kot n ASP 57 N -0.70 2.51 -0.12 1.96 5.75 -1.26 -4.09 116.55 120.60 2kot n ASP 57 Ca 0.54 0.00 -0.04 0.00 -0.01 0.00 0.00 54.79 55.29 2kot n ASP 57 Cb 0.54 -0.14 0.16 0.00 -1.03 0.00 0.00 41.12 40.65 2kot n ASP 57 CO 0.00 0.00 0.00 -0.08 -0.11 0.00 0.00 177.20 177.01 2kot h GLU 58 N -0.08 0.81 -0.03 0.11 4.81 -2.01 -0.84 114.58 117.34 2kot h GLU 58 Ca -0.16 -0.21 -0.06 0.00 -0.13 0.00 0.00 59.36 58.80 2kot h GLU 58 Cb 1.20 -0.10 0.00 0.00 0.63 0.00 0.00 28.75 30.49 2kot h GLU 58 CO -0.05 0.79 -0.23 0.87 -0.73 0.00 0.00 179.01 179.66 2kot h LYS 59 N 0.76 0.21 -0.92 1.92 6.56 -1.84 -3.21 116.57 120.04 2kot h LYS 59 Ca 0.15 -0.18 0.02 0.00 -1.06 0.00 0.00 60.65 59.58 2kot h LYS 59 Cb 0.42 0.04 -0.05 0.00 -0.57 0.00 0.00 32.23 32.07 2kot h LYS 59 CO 0.01 0.86 0.61 1.98 -2.06 0.00 0.00 179.45 180.85 2kot h MET 60 N -0.38 1.17 -0.33 3.15 4.05 -1.68 -2.63 114.93 118.28 2kot h MET 60 Ca -0.02 -0.07 -0.08 0.00 -0.28 0.00 0.00 59.70 59.25 2kot h MET 60 Cb 0.92 -0.26 -0.01 0.00 -0.80 0.00 0.00 31.60 31.44 2kot h MET 60 CO 0.05 0.78 -0.09 0.87 0.23 0.00 0.00 176.91 178.74 2kot h LYS 61 N 1.21 0.65 -0.06 0.39 1.79 -1.26 -2.40 116.57 116.88 2kot h LYS 61 Ca 0.35 -0.25 -0.05 0.00 -2.18 0.00 0.00 60.65 58.51 2kot h LYS 61 Cb -0.08 -0.03 -0.01 0.00 -1.58 0.00 0.00 32.23 30.52 2kot h LYS 61 CO -0.09 0.83 -0.21 0.77 -1.08 0.00 0.00 179.45 179.67 2kot h SER 62 N 0.43 0.09 0.24 0.86 0.02 -1.52 -3.27 113.55 110.40 2kot h SER 62 Ca 0.08 -0.02 -0.01 0.00 -0.84 0.00 0.00 61.79 61.00 2kot h SER 62 Cb 0.59 -0.02 0.00 0.00 0.14 0.00 0.00 62.40 63.11 2kot h SER 62 CO 0.04 0.31 -0.12 -0.07 -1.14 0.00 0.00 176.83 175.85 2kot h LEU 63 N 0.09 -0.27 -7.89 5.07 3.38 -1.40 -3.39 115.31 110.89 2kot h LEU 63 Ca 0.02 -0.10 -0.68 0.00 0.09 0.00 0.00 57.88 57.20 2kot h LEU 63 Cb 0.42 0.07 -0.12 0.00 0.09 0.00 0.00 40.66 41.12 2kot h LEU 63 CO 0.03 0.22 1.70 -1.81 0.09 0.00 0.00 178.44 178.67 2kot s ASP 64 N -5.24 6.80 -0.12 -0.43 1.01 -0.91 -4.51 116.67 113.27 2kot s ASP 64 Ca -0.07 -2.34 -0.07 0.00 0.71 0.00 0.00 52.55 50.78 2kot s ASP 64 Cb 0.00 -2.51 -0.26 0.00 1.01 0.00 0.00 42.92 41.16 2kot s ASP 64 CO 0.25 -1.12 0.35 0.55 0.21 0.00 0.00 175.17 175.41 2kot n VAL 65 N 5.96 1.78 0.16 -1.27 3.14 -1.26 -4.20 118.33 122.64 2kot n VAL 65 Ca 0.40 -0.65 0.04 0.00 -2.96 0.00 0.00 64.34 61.17 2kot n VAL 65 Cb 0.47 -1.73 0.19 0.00 -1.06 0.00 0.00 33.84 31.71 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 0.06 0.00 -4.92 6.55 -1.24 -1.95 -3.49 115.58 110.59 2kot h ASN 66 Ca -0.43 0.00 0.00 0.00 0.71 0.00 0.00 56.30 56.58 2kot h ASN 66 Cb 2.03 0.00 0.00 0.00 0.73 0.00 0.00 38.32 41.08 2kot h ASN 66 CO 0.08 0.46 -0.41 0.00 -1.29 0.00 0.00 177.43 176.27 2kot n GLN 67 N -3.40 -1.98 -0.76 6.67 6.02 -1.26 -5.02 117.38 117.66 2kot n GLN 67 Ca 0.01 1.85 0.05 0.00 -0.01 0.00 0.00 57.00 58.89 2kot n GLN 67 Cb 0.62 -5.02 0.08 0.00 1.02 0.00 0.00 30.24 26.94 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 -0.38 1.16 0.00 1.08 2.03 -1.26 -5.06 116.55 114.13 2kot n ASP 68 Ca 0.10 -2.65 0.00 0.00 0.52 0.00 0.00 54.79 52.76 2kot n ASP 68 Cb 0.39 -0.35 0.00 0.00 -0.72 0.00 0.00 41.12 40.44 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 -0.38 0.00 -4.78 1.67 2.88 -1.26 -4.89 113.62 106.86 2kot n SER 69 Ca 0.09 0.00 -0.34 0.00 -1.33 0.00 0.00 58.87 57.29 2kot n SER 69 Cb 0.83 0.00 -0.00 0.00 -0.75 0.00 0.00 64.21 64.29 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 0.00 3.39 -0.68 -1.46 8.01 -1.26 -4.55 118.70 122.15 2kot s GLU 70 Ca 0.00 1.51 -0.10 0.00 0.01 0.00 0.00 54.97 56.40 2kot s GLU 70 Cb 0.00 -2.02 0.18 0.00 -4.31 0.00 0.00 34.13 27.98 2kot s GLU 70 CO 0.00 -0.80 0.57 -0.51 0.01 0.00 0.00 175.26 174.53 2kot s LEU 71 N -3.88 6.04 0.81 1.80 1.02 -0.07 -4.99 118.68 119.42 2kot s LEU 71 Ca 0.70 -2.54 -0.11 0.00 0.02 0.00 0.00 54.13 52.21 2kot s LEU 71 Cb -0.21 -2.06 0.08 0.00 0.02 0.00 0.00 46.19 44.02 2kot s LEU 71 CO 0.27 -0.55 1.10 -0.75 0.02 0.00 0.00 176.35 176.44 2kot s LYS 72 N 0.41 1.91 0.56 1.70 2.20 -1.26 0.34 119.74 125.60 2kot s LYS 72 Ca 0.14 1.13 0.24 0.00 -0.36 0.00 0.00 55.97 57.13 2kot s LYS 72 Cb -0.18 -1.86 1.59 0.00 -1.51 0.00 0.00 37.83 35.87 2kot s LYS 72 CO -0.05 -1.88 2.20 0.35 -0.36 0.00 0.00 175.35 175.62 2kot h PHE 73 N -1.30 0.00 -0.07 4.03 3.04 -1.96 0.35 116.94 121.04 2kot h PHE 73 Ca -0.45 0.00 -0.12 0.00 3.98 0.00 0.00 57.97 61.38 2kot h PHE 73 Cb 1.25 0.00 -0.01 0.00 2.56 0.00 0.00 35.95 39.74 2kot h PHE 73 CO 0.54 0.02 -0.49 -0.97 -2.02 0.00 0.00 178.31 175.38 2kot h ASN 74 N 0.00 0.18 0.18 0.41 -0.73 -1.91 0.07 115.58 113.78 2kot h ASN 74 Ca -0.00 -0.09 -0.33 0.00 1.87 0.00 0.00 56.30 57.75 2kot h ASN 74 Cb 0.04 -0.05 0.01 0.00 0.27 0.00 0.00 38.32 38.59 2kot h ASN 74 CO 0.00 0.65 -1.63 -0.33 -0.37 0.00 0.00 177.43 175.75 2kot h GLU 75 N 0.14 0.38 0.00 6.67 3.07 -1.43 -3.32 114.58 120.09 2kot h GLU 75 Ca 0.01 -0.65 0.00 0.00 -0.50 0.00 0.00 59.36 58.21 2kot h GLU 75 Cb 0.92 0.24 0.00 0.00 -0.84 0.00 0.00 28.75 29.07 2kot h GLU 75 CO 0.07 1.31 0.00 -0.92 -1.40 0.00 0.00 179.01 178.07 2kot h TYR 76 N 0.02 0.00 -1.00 4.33 3.20 -0.37 -3.30 116.97 119.85 2kot h TYR 76 Ca -0.32 0.00 0.40 0.00 3.14 0.00 0.00 58.73 61.95 2kot h TYR 76 Cb 2.03 0.00 -0.18 0.00 1.54 0.00 0.00 36.73 40.12 2kot h TYR 76 CO 0.11 0.00 0.47 2.35 -1.64 0.00 0.00 178.16 179.46 2kot h TRP 77 N 0.00 0.71 -0.30 -3.82 7.01 -1.07 -0.46 115.95 118.02 2kot h TRP 77 Ca 0.00 0.04 -0.03 0.00 2.11 0.00 0.00 58.89 61.01 2kot h TRP 77 Cb 0.35 -0.14 -0.02 0.00 -2.10 0.00 0.00 29.16 27.26 2kot h TRP 77 CO 0.00 -0.47 0.04 0.00 -2.79 0.00 0.00 178.44 175.22 2kot h ARG 78 N 0.01 0.43 0.00 2.65 2.47 -1.83 -2.75 114.38 115.36 2kot h ARG 78 Ca 0.81 -0.07 -0.16 0.00 -1.26 0.00 0.00 59.98 59.30 2kot h ARG 78 Cb 2.10 -0.07 -0.02 0.00 -1.65 0.00 0.00 29.97 30.32 2kot h ARG 78 CO -0.79 0.43 -0.78 1.25 0.56 0.00 0.00 179.97 180.65 2kot h LEU 79 N 0.43 0.00 -0.96 3.04 5.85 -1.37 -3.17 115.31 119.12 2kot h LEU 79 Ca 0.10 0.00 0.10 0.00 0.84 0.00 0.00 57.88 58.92 2kot h LEU 79 Cb 0.22 0.00 -0.08 0.00 0.37 0.00 0.00 40.66 41.17 2kot h LEU 79 CO 0.00 0.78 0.60 0.40 -0.34 0.00 0.00 178.44 179.88 2kot h ILE 80 N 0.00 0.95 0.01 4.05 1.08 -1.41 0.16 117.51 122.35 2kot h ILE 80 Ca -0.01 -0.34 -0.21 0.00 -0.39 0.00 0.00 64.86 63.91 2kot h ILE 80 Cb 1.56 -0.12 -0.01 0.00 -3.07 0.00 0.00 36.82 35.18 2kot h ILE 80 CO 0.10 0.18 -0.93 1.23 -0.69 0.00 0.00 178.15 178.04 2kot h GLY 81 N 0.99 0.31 2.00 5.37 0.00 -1.62 -3.26 103.07 106.85 2kot h GLY 81 Ca 0.46 -0.56 -0.08 0.00 0.00 0.00 0.00 47.33 47.16 2kot h GLY 81 CO -0.24 0.49 -0.37 0.83 0.00 0.00 0.00 176.54 177.25 2kot h GLU 82 N 0.15 0.00 -0.08 4.80 4.39 -1.29 -2.74 114.58 119.80 2kot h GLU 82 Ca -0.06 0.00 -0.02 0.00 0.34 0.00 0.00 59.36 59.62 2kot h GLU 82 Cb 1.57 0.00 -0.00 0.00 -0.10 0.00 0.00 28.75 30.22 2kot h GLU 82 CO 0.15 0.37 -0.03 -0.07 -1.16 0.00 0.00 179.01 178.27 2kot h LEU 83 N 0.00 0.17 -0.12 1.33 4.07 -0.76 -2.10 115.31 117.89 2kot h LEU 83 Ca -0.00 -0.40 0.00 0.00 0.08 0.00 0.00 57.88 57.55 2kot h LEU 83 Cb 0.82 -0.05 0.00 0.00 1.08 0.00 0.00 40.66 42.51 2kot h LEU 83 CO 0.05 0.54 0.00 0.00 -1.08 0.00 0.00 178.44 177.94 2kot n ALA 84 N -2.34 2.00 0.06 1.53 0.00 -1.23 -2.76 120.51 117.78 2kot n ALA 84 Ca -0.07 -0.04 -0.23 0.00 0.00 0.00 0.00 53.44 53.11 2kot n ALA 84 Cb 0.25 -1.39 -0.15 0.00 0.00 0.00 0.00 19.45 18.17 2kot n ALA 84 CO 0.00 0.00 0.00 -0.22 0.00 0.00 0.00 177.50 177.28 2kot h LYS 85 N 0.00 0.36 0.00 0.00 3.64 -1.34 -3.37 116.57 115.86 2kot h LYS 85 Ca 0.00 -0.62 -0.00 0.00 -1.27 0.00 0.00 60.65 58.76 2kot h LYS 85 Cb 0.45 0.23 -0.00 0.00 -0.41 0.00 0.00 32.23 32.50 2kot h LYS 85 CO 0.00 1.29 -0.01 0.93 -2.27 0.00 0.00 179.45 179.40 2kot h GLU 86 N -0.05 0.00 -0.84 1.90 4.39 -1.39 -2.94 114.58 115.65 2kot h GLU 86 Ca -0.31 0.00 -0.02 0.00 0.34 0.00 0.00 59.36 59.37 2kot h GLU 86 Cb 1.97 0.00 -0.04 0.00 -0.10 0.00 0.00 28.75 30.58 2kot h GLU 86 CO 0.15 0.01 0.44 0.97 -1.16 0.00 0.00 179.01 179.42 2kot h ILE 87 N 0.00 1.25 0.00 3.13 -0.00 -1.68 -3.16 117.51 117.06 2kot h ILE 87 Ca -0.00 -0.66 -0.36 0.00 -0.00 0.00 0.00 64.86 63.84 2kot h ILE 87 Cb 0.98 0.13 -0.06 0.00 -0.00 0.00 0.00 36.82 37.87 2kot h ILE 87 CO 0.00 0.29 -2.32 -2.11 -0.00 0.00 0.00 178.15 174.01 2kot n ARG 88 N -4.33 0.56 -3.41 2.19 0.00 -1.25 -4.87 116.66 105.56 2kot n ARG 88 Ca 0.09 0.15 -0.27 0.00 -0.00 0.00 0.00 57.85 57.82 2kot n ARG 88 Cb 0.11 -1.44 -0.10 0.00 -0.00 0.00 0.00 32.46 31.04 2kot n ARG 88 CO 0.00 0.00 0.00 0.36 0.00 0.00 0.00 177.63 177.99 2kot n LYS 89 N -3.38 0.38 0.08 2.89 2.85 -1.11 -4.76 118.16 115.12 2kot n LYS 89 Ca -0.42 -3.29 -0.13 0.00 -1.05 0.00 0.00 58.31 53.42 2kot n LYS 89 Cb 0.91 -1.67 -0.13 0.00 -0.65 0.00 0.00 35.03 33.49 2kot n LYS 89 CO 0.00 0.00 0.00 1.57 -0.05 0.00 0.00 177.40 178.92 2kot h LYS 90 N 5.42 0.16 -2.31 -1.58 2.10 -1.70 -3.37 116.57 115.29 2kot h LYS 90 Ca 0.24 -0.28 -0.64 0.00 -2.00 0.00 0.00 60.65 57.97 2kot h LYS 90 Cb 0.89 0.10 -0.39 0.00 -0.90 0.00 0.00 32.23 31.93 2kot h LYS 90 CO 0.41 1.11 -0.34 1.63 -2.00 0.00 0.00 179.45 180.26 2kot n LYS 91 N -3.45 3.01 -1.41 0.07 5.02 -1.26 -4.99 118.16 115.15 2kot n LYS 91 Ca -0.06 -4.69 -0.40 0.00 -2.02 0.00 0.00 58.31 51.15 2kot n LYS 91 Cb 1.00 -2.30 -0.02 0.00 -0.02 0.00 0.00 35.03 33.68 2kot n LYS 91 CO 0.00 0.00 0.00 -0.40 -0.52 0.00 0.00 177.40 176.48 2kot n ASP 92 N 0.75 4.62 0.00 4.39 5.75 -1.26 -2.97 116.55 127.83 2kot n ASP 92 Ca 0.30 -2.69 0.00 0.00 -0.01 0.00 0.00 54.79 52.39 2kot n ASP 92 Cb 0.39 -1.45 0.00 0.00 -1.03 0.00 0.00 41.12 39.03 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 5.72 0.00 -0.09 -2.12 7.94 -1.26 -5.02 117.00 122.17 2kot n LEU 93 Ca 0.56 0.00 -0.13 0.00 -1.11 0.00 0.00 56.01 55.33 2kot n LEU 93 Cb 0.33 0.06 -0.06 0.00 0.53 0.00 0.00 43.42 44.29 2kot n LEU 93 CO 0.90 -0.06 -0.53 1.17 -1.11 0.00 0.00 177.39 177.76 2kot n LYS 94 N -1.46 0.51 -5.02 1.96 3.00 -1.19 -4.95 118.16 111.00 2kot n LYS 94 Ca 0.00 0.49 -0.32 0.00 -0.00 0.00 0.00 58.31 58.48 2kot n LYS 94 Cb 0.00 -1.67 -0.17 0.00 0.00 0.00 0.00 35.03 33.20 2kot n LYS 94 CO 0.00 0.00 0.00 0.96 0.00 0.00 0.00 177.40 178.36 2kot s ILE 95 N -2.38 2.04 -0.34 3.15 -4.36 -1.16 -5.04 121.20 113.11 2kot s ILE 95 Ca -0.23 -0.99 0.15 0.00 -0.26 0.00 0.00 60.65 59.32 2kot s ILE 95 Cb 0.05 -1.77 0.45 0.00 1.25 0.00 0.00 42.46 42.44 2kot s ILE 95 CO 0.38 0.55 0.99 -2.11 0.24 0.00 0.00 174.94 175.00 2kot n ARG 96 N 3.71 1.69 -2.87 0.37 1.85 -1.26 -4.46 116.66 115.69 2kot n ARG 96 Ca -0.19 -3.54 -0.02 0.00 -1.00 0.00 0.00 57.85 53.09 2kot n ARG 96 Cb 0.52 -1.49 0.01 0.00 -1.05 0.00 0.00 32.46 30.46 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 -3.25 0.81 0.00 2.89 -2.85 -1.26 -5.17 119.74 110.92 2kot s LYS 97 Ca 0.32 -0.65 0.01 0.00 -1.00 0.00 0.00 55.97 54.65 2kot s LYS 97 Cb 0.44 0.00 0.00 0.00 -2.06 0.00 0.00 37.83 36.22 2kot s LYS 97 CO -0.01 -1.06 0.52 1.17 0.10 0.00 0.00 175.35 176.07