#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 2.79 -0.47 3.17 0.00 -1.26 -5.08 121.76 120.91 2kot s ALA 2 Ca 0.00 -1.28 -0.15 0.00 0.00 0.00 0.00 51.96 50.53 2kot s ALA 2 Cb 0.00 -0.77 0.07 0.00 0.00 0.00 0.00 23.12 22.42 2kot s ALA 2 CO 0.00 0.61 0.39 0.00 0.00 0.00 0.00 175.76 176.76 2kot s ALA 3 N -1.14 3.55 0.06 0.00 0.00 -1.26 -5.08 121.76 117.88 2kot s ALA 3 Ca 0.19 -2.13 -0.11 0.00 0.00 0.00 0.00 51.96 49.92 2kot s ALA 3 Cb -0.11 -3.05 -0.06 0.00 0.00 0.00 0.00 23.12 19.91 2kot s ALA 3 CO 0.11 -1.73 0.39 -2.00 0.00 0.00 0.00 175.76 172.53 2kot s GLU 4 N 1.63 3.77 0.22 0.00 2.12 -1.26 -4.87 118.70 120.31 2kot s GLU 4 Ca 0.04 0.20 -0.32 0.00 0.36 0.00 0.00 54.97 55.25 2kot s GLU 4 Cb -0.24 -3.05 -0.12 0.00 0.26 0.00 0.00 34.13 30.98 2kot s GLU 4 CO 0.06 0.59 1.65 -2.30 -0.54 0.00 0.00 175.26 174.73 2kot n PRO 5 N 1.11 2.60 0.00 4.30 -0.02 -1.26 -4.94 135.00 136.79 2kot n PRO 5 Ca -0.10 0.94 0.00 0.00 -2.02 0.00 0.00 63.50 62.32 2kot n PRO 5 Cb 0.52 -2.74 0.00 0.00 -0.02 0.00 0.00 33.50 31.26 2kot n PRO 5 CO 0.00 0.00 0.00 1.28 1.98 0.00 0.00 175.50 178.76 2kot n LEU 6 N 3.38 0.00 -4.36 2.45 4.77 -1.26 -5.02 117.00 116.95 2kot n LEU 6 Ca 0.14 0.00 -0.30 0.00 -0.03 0.00 0.00 56.01 55.82 2kot n LEU 6 Cb 0.34 0.00 0.28 0.00 -2.33 0.00 0.00 43.42 41.71 2kot n LEU 6 CO 0.64 0.00 0.45 0.42 -1.33 0.00 0.00 177.39 177.57 2kot s THR 7 N 2.11 1.30 0.19 -5.08 -4.23 -1.26 -4.43 115.64 104.24 2kot s THR 7 Ca 0.00 0.00 -0.12 0.00 -1.18 0.00 0.00 61.69 60.39 2kot s THR 7 Cb 0.00 -2.16 0.11 0.00 1.34 0.00 0.00 72.50 71.79 2kot s THR 7 CO 0.00 0.00 1.76 -0.08 -0.54 0.00 0.00 174.62 175.76 2kot h GLU 8 N -3.24 0.39 0.22 3.99 4.81 -2.01 0.29 114.58 119.03 2kot h GLU 8 Ca -0.44 -0.02 -0.30 0.00 -0.13 0.00 0.00 59.36 58.46 2kot h GLU 8 Cb 1.33 -0.09 0.03 0.00 0.63 0.00 0.00 28.75 30.66 2kot h GLU 8 CO 0.30 0.26 -1.32 -0.07 -0.73 0.00 0.00 179.01 177.45 2kot h LEU 9 N 0.41 0.78 -1.69 1.64 3.38 -2.01 -2.92 115.31 114.90 2kot h LEU 9 Ca 0.26 -0.92 -0.04 0.00 0.09 0.00 0.00 57.88 57.28 2kot h LEU 9 Cb 0.27 -0.25 -0.01 0.00 0.09 0.00 0.00 40.66 40.76 2kot h LEU 9 CO -0.24 1.64 -0.17 -0.33 0.09 0.00 0.00 178.44 179.43 2kot h GLU 10 N 0.06 0.00 0.00 1.13 5.08 -1.87 -2.73 114.58 116.25 2kot h GLU 10 Ca -0.23 0.00 -0.20 0.00 -1.00 0.00 0.00 59.36 57.93 2kot h GLU 10 Cb 2.03 0.00 -0.03 0.00 0.50 0.00 0.00 28.75 31.25 2kot h GLU 10 CO 0.25 0.17 -1.17 1.49 -1.00 0.00 0.00 179.01 178.74 2kot h GLU 11 N 0.00 0.00 0.22 2.33 4.81 -0.49 -3.25 114.58 118.20 2kot h GLU 11 Ca -0.00 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.23 2kot h GLU 11 Cb 0.44 0.00 -0.02 0.00 0.63 0.00 0.00 28.75 29.80 2kot h GLU 11 CO 0.02 0.61 -0.24 0.77 -0.73 0.00 0.00 179.01 179.44 2kot h SER 12 N 0.00 -0.65 0.90 1.04 0.02 -1.28 0.45 113.55 114.04 2kot h SER 12 Ca -0.11 0.06 -0.03 0.00 -0.84 0.00 0.00 61.79 60.87 2kot h SER 12 Cb 1.72 0.23 -0.00 0.00 0.14 0.00 0.00 62.40 64.48 2kot h SER 12 CO 0.09 -0.35 -0.16 0.16 -1.14 0.00 0.00 176.83 175.43 2kot h ILE 13 N -0.50 0.41 -0.23 3.27 -0.00 -1.73 -3.04 117.51 115.70 2kot h ILE 13 Ca 0.00 -0.92 -0.19 0.00 -0.00 0.00 0.00 64.86 63.76 2kot h ILE 13 Cb 0.47 1.67 0.00 0.00 -0.00 0.00 0.00 36.82 38.96 2kot h ILE 13 CO -0.07 0.16 -0.61 -0.08 -0.00 0.00 0.00 178.15 177.55 2kot h GLU 14 N 0.00 0.76 -0.69 0.16 4.22 -1.45 -3.22 114.58 114.36 2kot h GLU 14 Ca -0.00 -0.52 0.03 0.00 0.08 0.00 0.00 59.36 58.96 2kot h GLU 14 Cb 0.65 0.07 -0.04 0.00 0.50 0.00 0.00 28.75 29.94 2kot h GLU 14 CO 0.02 1.14 0.45 1.15 -2.18 0.00 0.00 179.01 179.60 2kot h THR 15 N 0.57 1.10 -0.16 0.32 2.02 -0.80 -1.82 112.91 114.14 2kot h THR 15 Ca -0.00 -0.28 -0.09 0.00 0.77 0.00 0.00 66.41 66.81 2kot h THR 15 Cb 1.20 0.20 -0.01 0.00 -1.74 0.00 0.00 68.15 67.80 2kot h THR 15 CO 0.13 0.15 -0.28 0.58 0.37 0.00 0.00 175.52 176.47 2kot h VAL 16 N 0.82 1.26 0.39 3.16 2.07 -1.62 -2.21 116.25 120.14 2kot h VAL 16 Ca 0.28 -1.23 -0.02 0.00 0.82 0.00 0.00 66.70 66.55 2kot h VAL 16 Cb 0.07 1.45 0.00 0.00 -1.52 0.00 0.00 31.29 31.29 2kot h VAL 16 CO -0.08 0.38 -0.19 0.58 0.02 0.00 0.00 177.57 178.28 2kot h VAL 17 N 0.27 0.00 -0.38 2.57 2.07 -1.39 -3.18 116.25 116.22 2kot h VAL 17 Ca 0.04 -0.53 0.05 0.00 0.82 0.00 0.00 66.70 67.07 2kot h VAL 17 Cb 0.64 0.00 -0.02 0.00 -1.52 0.00 0.00 31.29 30.39 2kot h VAL 17 CO 0.05 0.00 0.25 0.71 0.02 0.00 0.00 177.57 178.60 2kot h THR 18 N -1.06 0.98 -0.42 2.57 1.35 -1.50 0.92 112.91 115.73 2kot h THR 18 Ca -0.05 -0.11 -0.11 0.00 -0.55 0.00 0.00 66.41 65.59 2kot h THR 18 Cb 0.41 0.64 -0.01 0.00 -1.73 0.00 0.00 68.15 67.45 2kot h THR 18 CO 0.09 0.06 -0.16 0.74 -0.25 0.00 0.00 175.52 176.00 2kot h THR 19 N 0.31 1.28 -0.31 6.82 2.02 -1.51 -3.29 112.91 118.22 2kot h THR 19 Ca 0.16 -1.29 0.00 0.00 0.77 0.00 0.00 66.41 66.05 2kot h THR 19 Cb 0.25 1.22 0.00 0.00 -1.74 0.00 0.00 68.15 67.87 2kot h THR 19 CO -0.03 0.44 0.00 0.33 0.37 0.00 0.00 175.52 176.62 2kot n PHE 20 N -4.24 0.40 0.19 3.16 7.35 -1.04 -4.48 117.46 118.80 2kot n PHE 20 Ca -0.01 -0.28 0.06 0.00 -0.76 0.00 0.00 57.45 56.45 2kot n PHE 20 Cb 0.41 -0.01 0.34 0.00 0.35 0.00 0.00 39.48 40.57 2kot n PHE 20 CO 0.00 0.00 0.00 0.35 -0.76 0.00 0.00 176.76 176.35 2kot h PHE 21 N 3.21 0.00 -0.30 -5.13 3.57 -0.89 -0.37 116.94 117.03 2kot h PHE 21 Ca 0.00 0.00 -0.10 0.00 3.53 0.00 0.00 57.97 61.40 2kot h PHE 21 Cb 0.79 0.00 -0.01 0.00 2.79 0.00 0.00 35.95 39.52 2kot h PHE 21 CO 0.20 0.37 -0.22 1.15 -2.23 0.00 0.00 178.31 177.58 2kot h THR 22 N 0.00 1.26 0.14 4.41 2.02 -1.78 -2.05 112.91 116.91 2kot h THR 22 Ca -0.00 -1.25 -0.33 0.00 0.77 0.00 0.00 66.41 65.60 2kot h THR 22 Cb 0.88 1.27 -0.00 0.00 -1.74 0.00 0.00 68.15 68.56 2kot h THR 22 CO 0.05 0.40 -1.68 -0.26 0.37 0.00 0.00 175.52 174.40 2kot h PHE 23 N 0.51 0.54 -0.16 3.16 -1.00 -1.82 -3.36 116.94 114.82 2kot h PHE 23 Ca 0.08 -0.40 -0.06 0.00 2.81 0.00 0.00 57.97 60.41 2kot h PHE 23 Cb 0.66 -0.02 -0.01 0.00 3.61 0.00 0.00 35.95 40.18 2kot h PHE 23 CO 0.03 1.53 -0.15 0.00 -1.61 0.00 0.00 178.31 178.10 2kot h ALA 24 N 0.32 1.45 0.00 2.45 0.00 -1.06 -2.70 119.26 119.73 2kot h ALA 24 Ca -0.31 -0.23 0.00 0.00 0.00 0.00 0.00 54.91 54.38 2kot h ALA 24 Cb 2.05 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 19.75 2kot h ALA 24 CO 0.16 0.38 0.00 2.89 0.00 0.00 0.00 179.25 182.68 2kot n ARG 25 N -4.25 0.24 -0.15 0.00 1.85 -0.77 -3.84 116.66 109.74 2kot n ARG 25 Ca -0.01 0.24 -0.02 0.00 -1.00 0.00 0.00 57.85 57.07 2kot n ARG 25 Cb 0.29 -1.80 0.21 0.00 -1.05 0.00 0.00 32.46 30.11 2kot n ARG 25 CO 0.00 0.00 0.00 0.37 -0.01 0.00 0.00 177.63 177.99 2kot h GLN 26 N 0.00 0.86 0.00 2.89 4.15 -1.62 -3.45 115.11 117.94 2kot h GLN 26 Ca 0.00 -0.14 -0.05 0.00 0.77 0.00 0.00 58.65 59.23 2kot h GLN 26 Cb 0.66 -0.15 -0.00 0.00 0.21 0.00 0.00 27.48 28.20 2kot h GLN 26 CO 0.00 0.72 -0.01 0.39 -1.93 0.00 0.00 178.83 177.99 2kot n GLU 27 N -4.31 1.17 -1.62 1.69 -0.58 -1.25 -5.07 120.64 110.67 2kot n GLU 27 Ca 0.05 -0.29 -0.47 0.00 -0.42 0.00 0.00 57.16 56.03 2kot n GLU 27 Cb 0.18 0.00 -0.04 0.00 -0.57 0.00 0.00 31.44 31.01 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 4.40 0.46 1.60 0.62 0.00 -1.26 -4.69 105.19 106.31 2kot n GLY 28 Ca 0.01 0.55 0.00 0.00 0.00 0.00 0.00 46.02 46.57 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 2.08 -4.52 0.09 1.61 1.74 -1.26 -4.64 116.66 111.76 2kot n ARG 29 Ca 0.14 3.39 -0.18 0.00 -0.77 0.00 0.00 57.85 60.43 2kot n ARG 29 Cb 0.27 -3.89 -0.14 0.00 -1.02 0.00 0.00 32.46 27.67 2kot n ARG 29 CO 0.00 0.00 0.00 0.87 -1.52 0.00 0.00 177.63 176.98 2kot h LYS 30 N 1.38 0.31 0.00 5.56 1.79 -1.83 -3.34 116.57 120.44 2kot h LYS 30 Ca 0.00 -0.53 0.00 0.00 -2.18 0.00 0.00 60.65 57.94 2kot h LYS 30 Cb 0.18 0.20 0.00 0.00 -1.58 0.00 0.00 32.23 31.03 2kot h LYS 30 CO 0.00 1.21 0.00 -0.44 -1.08 0.00 0.00 179.45 179.14 2kot h ASP 31 N 0.09 0.00 -3.07 0.86 3.32 -1.90 -3.40 116.42 112.32 2kot h ASP 31 Ca -0.22 0.00 -0.66 0.00 0.02 0.00 0.00 57.03 56.17 2kot h ASP 31 Cb 2.03 0.00 -0.10 0.00 0.22 0.00 0.00 39.33 41.48 2kot h ASP 31 CO 0.19 0.00 -0.57 -0.94 -1.72 0.00 0.00 179.24 176.21 2kot s SER 32 N -5.13 5.73 0.13 6.45 1.04 -1.25 -3.69 113.70 116.97 2kot s SER 32 Ca 0.07 0.20 -0.06 0.00 0.48 0.00 0.00 55.95 56.64 2kot s SER 32 Cb 0.09 -1.68 -0.06 0.00 0.10 0.00 0.00 66.02 64.48 2kot s SER 32 CO 0.58 0.31 0.38 -0.76 0.98 0.00 0.00 173.24 174.73 2kot s LEU 33 N -1.51 4.28 0.29 2.42 1.02 0.15 -4.71 118.68 120.62 2kot s LEU 33 Ca 0.20 0.65 -0.25 0.00 0.02 0.00 0.00 54.13 54.75 2kot s LEU 33 Cb -0.12 -3.22 -0.09 0.00 0.02 0.00 0.00 46.19 42.78 2kot s LEU 33 CO 0.11 0.08 0.88 -0.55 0.02 0.00 0.00 176.35 176.90 2kot s SER 34 N -2.24 7.29 0.56 2.29 0.15 -1.26 -0.00 113.70 120.49 2kot s SER 34 Ca 0.39 1.73 0.32 0.00 0.70 0.00 0.00 55.95 59.10 2kot s SER 34 Cb -0.12 -2.54 1.63 0.00 -1.71 0.00 0.00 66.02 63.28 2kot s SER 34 CO 0.22 -0.02 2.11 1.62 1.20 0.00 0.00 173.24 178.38 2kot h VAL 35 N 2.70 0.32 0.04 4.45 3.04 -1.95 -1.93 116.25 122.92 2kot h VAL 35 Ca -0.47 -0.43 -0.34 0.00 -1.01 0.00 0.00 66.70 64.45 2kot h VAL 35 Cb 1.19 1.32 -0.05 0.00 -2.01 0.00 0.00 31.29 31.74 2kot h VAL 35 CO 0.65 0.07 -2.03 -3.20 -1.01 0.00 0.00 177.57 172.05 2kot n ASN 36 N -3.40 1.29 0.02 3.17 5.15 -1.26 -4.03 115.26 116.20 2kot n ASN 36 Ca -0.01 0.20 -0.18 0.00 -0.60 0.00 0.00 54.58 53.98 2kot n ASN 36 Cb 0.22 -0.19 -0.08 0.00 -0.53 0.00 0.00 39.78 39.20 2kot n ASN 36 CO 0.00 0.00 0.00 -0.33 1.40 0.00 0.00 177.26 178.33 2kot h GLU 37 N 0.02 0.69 -0.21 1.20 5.08 -1.94 -3.24 114.58 116.19 2kot h GLU 37 Ca -0.42 -0.67 -0.09 0.00 -1.00 0.00 0.00 59.36 57.18 2kot h GLU 37 Cb 2.04 0.17 -0.01 0.00 0.50 0.00 0.00 28.75 31.46 2kot h GLU 37 CO 0.05 1.27 -0.24 0.27 -1.00 0.00 0.00 179.01 179.36 2kot h PHE 38 N 0.42 0.43 -0.46 4.33 -0.00 -1.57 -2.84 116.94 117.25 2kot h PHE 38 Ca -0.10 -0.08 -0.04 0.00 -0.00 0.00 0.00 57.97 57.75 2kot h PHE 38 Cb 1.58 -0.11 -0.02 0.00 -0.00 0.00 0.00 35.95 37.40 2kot h PHE 38 CO 0.09 0.60 0.10 -0.22 -0.00 0.00 0.00 178.31 178.89 2kot h LYS 39 N 0.35 0.69 -0.09 6.09 3.64 -1.70 -2.43 116.57 123.13 2kot h LYS 39 Ca 0.05 -0.13 -0.11 0.00 -1.27 0.00 0.00 60.65 59.20 2kot h LYS 39 Cb 0.62 -0.11 -0.01 0.00 -0.41 0.00 0.00 32.23 32.31 2kot h LYS 39 CO 0.04 0.64 -0.42 0.93 -2.27 0.00 0.00 179.45 178.37 2kot h GLU 40 N 0.67 0.20 -0.07 1.90 5.08 -1.53 -2.87 114.58 117.97 2kot h GLU 40 Ca 0.15 -0.10 -0.05 0.00 -1.00 0.00 0.00 59.36 58.36 2kot h GLU 40 Cb 0.26 -0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.50 2kot h GLU 40 CO -0.00 0.60 -0.19 1.25 -1.00 0.00 0.00 179.01 179.66 2kot h LEU 41 N 0.17 0.10 -0.17 1.33 5.85 -1.31 -2.44 115.31 118.85 2kot h LEU 41 Ca 0.01 -0.02 -0.21 0.00 0.84 0.00 0.00 57.88 58.50 2kot h LEU 41 Cb 0.83 -0.03 -0.01 0.00 0.37 0.00 0.00 40.66 41.82 2kot h LEU 41 CO 0.06 0.31 -0.96 0.58 -0.34 0.00 0.00 178.44 178.09 2kot h VAL 42 N 0.10 1.54 -0.66 1.05 2.07 -1.37 0.15 116.25 119.14 2kot h VAL 42 Ca 0.02 -2.85 0.00 0.00 0.82 0.00 0.00 66.70 64.69 2kot h VAL 42 Cb 0.41 2.62 0.00 0.00 -1.52 0.00 0.00 31.29 32.79 2kot h VAL 42 CO 0.03 0.83 0.00 0.41 0.02 0.00 0.00 177.57 178.85 2kot n THR 43 N -3.58 1.85 0.08 2.57 -1.04 -1.11 -2.30 114.28 110.75 2kot n THR 43 Ca -0.04 -1.19 0.00 0.00 -2.04 0.00 0.00 64.05 60.79 2kot n THR 43 Cb 0.87 0.12 0.00 0.00 -1.82 0.00 0.00 70.33 69.50 2kot n THR 43 CO 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 175.07 174.43 2kot n GLN 44 N 1.17 0.00 0.00 -2.82 6.02 -0.94 -4.90 117.38 115.91 2kot n GLN 44 Ca 0.26 0.00 0.08 0.00 -0.01 0.00 0.00 57.00 57.33 2kot n GLN 44 Cb 0.90 0.00 0.04 0.00 1.02 0.00 0.00 30.24 32.20 2kot n GLN 44 CO 0.00 0.00 0.00 0.94 -1.01 0.00 0.00 177.06 176.99 2kot n GLN 45 N -3.04 1.42 -2.71 -1.09 7.27 -0.99 -4.67 117.38 113.57 2kot n GLN 45 Ca 0.00 -1.18 -0.06 0.00 0.07 0.00 0.00 57.00 55.83 2kot n GLN 45 Cb 0.00 -1.28 0.05 0.00 2.41 0.00 0.00 30.24 31.43 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 0.49 0.80 0.09 1.69 7.94 0.50 -4.97 117.00 123.53 2kot n LEU 46 Ca 0.08 -3.47 -0.23 0.00 -1.11 0.00 0.00 56.01 51.28 2kot n LEU 46 Cb 0.37 0.36 -0.15 0.00 0.53 0.00 0.00 43.42 44.52 2kot n LEU 46 CO 0.13 1.48 -0.42 1.55 -1.11 0.00 0.00 177.39 179.03 2kot h PRO 47 N 2.62 0.43 0.00 1.96 0.13 -1.71 -3.32 132.00 132.11 2kot h PRO 47 Ca -0.16 -0.74 -0.03 0.00 -0.87 0.00 0.00 66.00 64.20 2kot h PRO 47 Cb 1.23 0.28 -0.00 0.00 0.13 0.00 0.00 31.00 32.63 2kot h PRO 47 CO 0.29 1.35 -0.15 0.45 -0.23 0.00 0.00 178.00 179.72 2kot h HIS 48 N 0.08 0.00 0.28 1.56 3.86 -1.93 -3.18 115.15 115.82 2kot h HIS 48 Ca -0.31 0.00 -0.01 0.00 -1.16 0.00 0.00 60.37 58.89 2kot h HIS 48 Cb 2.09 0.00 0.00 0.00 1.06 0.00 0.00 27.41 30.56 2kot h HIS 48 CO 0.12 0.15 -0.13 1.25 0.86 0.00 0.00 177.93 180.17 2kot h LEU 49 N 0.00 -0.32 -8.36 2.43 5.85 -1.91 -3.41 115.31 109.59 2kot h LEU 49 Ca -0.00 -0.21 -0.72 0.00 0.84 0.00 0.00 57.88 57.79 2kot h LEU 49 Cb 0.38 0.08 -0.21 0.00 0.37 0.00 0.00 40.66 41.28 2kot h LEU 49 CO 0.02 0.15 -0.23 -0.76 -0.34 0.00 0.00 178.44 177.28 2kot s LEU 50 N -9.18 5.35 0.37 2.25 1.43 -1.20 -4.54 118.68 113.17 2kot s LEU 50 Ca -0.12 -1.13 0.12 0.00 -1.03 0.00 0.00 54.13 51.97 2kot s LEU 50 Cb 0.01 -2.27 0.92 0.00 0.03 0.00 0.00 46.19 44.88 2kot s LEU 50 CO 0.44 -0.69 1.83 0.07 0.23 0.00 0.00 176.35 178.22 2kot h LYS 51 N 8.81 0.57 -3.95 1.70 2.10 -1.81 -3.33 116.57 120.65 2kot h LYS 51 Ca -0.28 -0.03 -0.76 0.00 -2.00 0.00 0.00 60.65 57.57 2kot h LYS 51 Cb 1.11 -0.13 -0.27 0.00 -0.90 0.00 0.00 32.23 32.04 2kot h LYS 51 CO 0.88 0.37 -0.11 0.34 -2.00 0.00 0.00 179.45 178.94 2kot s ASP 52 N -5.56 6.30 0.13 7.07 -1.08 -1.26 -4.90 116.67 117.37 2kot s ASP 52 Ca -0.10 -2.33 0.14 0.00 -0.52 0.00 0.00 52.55 49.75 2kot s ASP 52 Cb 0.23 -2.15 -0.09 0.00 -1.46 0.00 0.00 42.92 39.45 2kot s ASP 52 CO 0.79 -0.66 1.06 -0.37 0.52 0.00 0.00 175.17 176.51 2kot h VAL 53 N 5.35 0.81 0.00 1.11 -1.51 -1.91 -3.40 116.25 116.69 2kot h VAL 53 Ca -0.07 -2.33 -0.01 0.00 -1.23 0.00 0.00 66.70 63.05 2kot h VAL 53 Cb 1.05 2.30 -0.00 0.00 -2.13 0.00 0.00 31.29 32.52 2kot h VAL 53 CO 0.85 0.46 -0.13 1.23 -1.23 0.00 0.00 177.57 178.76 2kot h GLY 54 N 3.53 0.00 -7.17 5.19 0.00 -1.95 -3.40 103.07 99.27 2kot h GLY 54 Ca -0.11 0.00 -0.71 0.00 0.00 0.00 0.00 47.33 46.51 2kot h GLY 54 CO 0.07 0.00 2.24 -1.26 0.00 0.00 0.00 176.54 177.58 2kot n SER 55 N -4.69 4.76 -0.34 0.19 2.88 -1.26 -4.63 113.62 110.52 2kot n SER 55 Ca -0.06 -2.94 0.11 0.00 -1.33 0.00 0.00 58.87 54.66 2kot n SER 55 Cb 0.22 -1.65 0.09 0.00 -0.75 0.00 0.00 64.21 62.12 2kot n SER 55 CO 0.00 0.00 0.00 -0.11 -1.23 0.00 0.00 175.04 173.70 2kot n LEU 56 N 6.60 1.56 0.00 2.46 -0.00 -1.26 -4.45 117.00 121.91 2kot n LEU 56 Ca 0.46 -0.56 0.08 0.00 -0.00 0.00 0.00 56.01 55.99 2kot n LEU 56 Cb 0.42 -0.04 0.48 0.00 -0.00 0.00 0.00 43.42 44.28 2kot n LEU 56 CO 0.78 0.30 1.16 -2.24 -0.00 0.00 0.00 177.39 177.39 2kot h ASP 57 N 1.68 0.37 -0.96 1.96 3.04 -1.97 0.14 116.42 120.68 2kot h ASP 57 Ca 0.00 -0.00 0.07 0.00 -3.24 0.00 0.00 57.03 53.86 2kot h ASP 57 Cb 0.65 -0.08 -0.07 0.00 -1.04 0.00 0.00 39.33 38.79 2kot h ASP 57 CO 0.00 0.25 0.61 -0.08 -2.04 0.00 0.00 179.24 177.98 2kot h GLU 58 N 0.42 1.06 0.00 4.15 4.81 -1.99 -0.06 114.58 122.97 2kot h GLU 58 Ca 0.18 -0.06 -0.19 0.00 -0.13 0.00 0.00 59.36 59.16 2kot h GLU 58 Cb 0.19 -0.24 -0.03 0.00 0.63 0.00 0.00 28.75 29.29 2kot h GLU 58 CO -0.04 0.70 -1.70 1.63 -0.73 0.00 0.00 179.01 178.86 2kot n LYS 59 N -4.55 0.64 -0.11 1.92 4.01 -0.98 -4.15 118.16 114.93 2kot n LYS 59 Ca 0.15 0.12 -0.09 0.00 -0.51 0.00 0.00 58.31 57.98 2kot n LYS 59 Cb 0.20 -1.71 0.06 0.00 -0.51 0.00 0.00 35.03 33.08 2kot n LYS 59 CO 0.00 0.00 0.00 1.98 -1.11 0.00 0.00 177.40 178.27 2kot h MET 60 N 0.00 0.85 -0.57 1.97 4.05 -0.41 0.17 114.93 120.99 2kot h MET 60 Ca -0.22 -0.35 -0.06 0.00 -0.28 0.00 0.00 59.70 58.79 2kot h MET 60 Cb 1.65 -0.04 -0.03 0.00 -0.80 0.00 0.00 31.60 32.39 2kot h MET 60 CO 0.04 0.98 0.10 0.87 0.23 0.00 0.00 176.91 179.13 2kot h LYS 61 N 0.74 0.91 0.04 0.39 1.57 -1.20 -1.93 116.57 117.09 2kot h LYS 61 Ca 0.10 -0.21 -0.24 0.00 -1.87 0.00 0.00 60.65 58.43 2kot h LYS 61 Cb 0.75 -0.12 0.00 0.00 0.08 0.00 0.00 32.23 32.94 2kot h LYS 61 CO 0.06 0.84 -1.02 0.77 -0.57 0.00 0.00 179.45 179.52 2kot h SER 62 N 0.86 0.50 -0.01 0.86 0.02 -1.69 -3.33 113.55 110.76 2kot h SER 62 Ca 0.18 -0.43 0.02 0.00 -0.84 0.00 0.00 61.79 60.71 2kot h SER 62 Cb 0.36 -0.15 -0.02 0.00 0.14 0.00 0.00 62.40 62.73 2kot h SER 62 CO 0.01 1.26 -0.08 -0.07 -1.14 0.00 0.00 176.83 176.80 2kot h LEU 63 N 0.18 -0.23 -6.57 5.07 3.38 -0.44 -3.21 115.31 113.49 2kot h LEU 63 Ca -0.10 0.04 -0.77 0.00 0.09 0.00 0.00 57.88 57.14 2kot h LEU 63 Cb 1.68 0.10 -0.19 0.00 0.09 0.00 0.00 40.66 42.35 2kot h LEU 63 CO 0.17 -0.12 1.69 -0.67 0.09 0.00 0.00 178.44 179.61 2kot n ASP 64 N -5.20 5.46 0.09 -0.43 2.03 -0.75 -4.50 116.55 113.25 2kot n ASP 64 Ca -0.06 -3.19 0.12 0.00 0.52 0.00 0.00 54.79 52.17 2kot n ASP 64 Cb 0.13 -1.42 0.02 0.00 -0.72 0.00 0.00 41.12 39.13 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 2.77 0.53 0.15 5.18 3.14 -1.22 -4.08 118.33 124.80 2kot n VAL 65 Ca 0.36 -0.49 0.10 0.00 -2.96 0.00 0.00 64.34 61.35 2kot n VAL 65 Cb 0.35 -0.26 0.07 0.00 -1.06 0.00 0.00 33.84 32.94 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 0.00 0.00 -5.13 6.55 -1.24 -1.91 -3.49 115.58 110.36 2kot h ASN 66 Ca 0.00 0.00 0.00 0.00 0.71 0.00 0.00 56.30 57.01 2kot h ASN 66 Cb 0.94 0.00 0.00 0.00 0.73 0.00 0.00 38.32 39.99 2kot h ASN 66 CO 0.00 0.08 -0.26 0.00 -1.29 0.00 0.00 177.43 175.96 2kot n GLN 67 N -2.91 -1.77 -0.40 6.67 3.00 -1.26 -5.02 117.38 115.69 2kot n GLN 67 Ca 0.01 1.74 0.00 0.00 -0.01 0.00 0.00 57.00 58.75 2kot n GLN 67 Cb 0.58 -5.37 0.00 0.00 0.00 0.00 0.00 30.24 25.44 2kot n GLN 67 CO 0.00 0.00 0.00 -3.47 0.00 0.00 0.00 177.06 173.59 2kot n ASP 68 N -0.92 0.00 0.00 1.08 2.03 -1.26 -5.05 116.55 112.43 2kot n ASP 68 Ca 0.06 -1.39 0.00 0.00 0.52 0.00 0.00 54.79 53.98 2kot n ASP 68 Cb 0.46 -0.08 0.00 0.00 -0.72 0.00 0.00 41.12 40.78 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 0.00 -4.82 1.67 2.88 -1.26 -4.90 113.62 107.19 2kot n SER 69 Ca 0.00 0.00 -0.35 0.00 -1.33 0.00 0.00 58.87 57.19 2kot n SER 69 Cb 0.58 0.00 -0.06 0.00 -0.75 0.00 0.00 64.21 63.98 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 4.26 -0.46 -1.46 2.02 -1.26 -4.02 118.70 117.79 2kot s GLU 70 Ca 0.00 0.97 -0.09 0.00 0.02 0.00 0.00 54.97 55.87 2kot s GLU 70 Cb 0.00 -2.60 0.11 0.00 0.10 0.00 0.00 34.13 31.74 2kot s GLU 70 CO 0.00 0.22 0.32 -0.51 0.02 0.00 0.00 175.26 175.31 2kot s LEU 71 N -2.50 5.53 1.15 1.80 1.02 1.00 -4.94 118.68 121.74 2kot s LEU 71 Ca 0.51 -1.78 -0.14 0.00 0.02 0.00 0.00 54.13 52.74 2kot s LEU 71 Cb -0.14 -2.01 0.27 0.00 0.02 0.00 0.00 46.19 44.33 2kot s LEU 71 CO 0.19 -0.65 1.05 -0.75 0.02 0.00 0.00 176.35 176.21 2kot s LYS 72 N 1.39 -0.81 0.41 1.70 2.20 -1.26 0.30 119.74 123.67 2kot s LYS 72 Ca 0.05 0.52 0.13 0.00 -0.36 0.00 0.00 55.97 56.31 2kot s LYS 72 Cb -0.25 -1.59 0.87 0.00 -1.51 0.00 0.00 37.83 35.35 2kot s LYS 72 CO 0.00 -3.57 1.93 0.35 -0.36 0.00 0.00 175.35 173.70 2kot h PHE 73 N -2.50 0.06 0.00 4.03 3.04 -1.97 0.58 116.94 120.19 2kot h PHE 73 Ca -0.56 -0.01 -0.10 0.00 3.98 0.00 0.00 57.97 61.28 2kot h PHE 73 Cb 1.33 -0.02 -0.01 0.00 2.56 0.00 0.00 35.95 39.81 2kot h PHE 73 CO -0.36 0.28 -0.46 -0.97 -2.02 0.00 0.00 178.31 174.78 2kot h ASN 74 N 0.05 0.00 0.29 0.41 -0.73 -1.93 -0.54 115.58 113.13 2kot h ASN 74 Ca 0.01 0.00 -0.34 0.00 1.87 0.00 0.00 56.30 57.84 2kot h ASN 74 Cb 0.43 0.00 0.02 0.00 0.27 0.00 0.00 38.32 39.04 2kot h ASN 74 CO 0.03 0.46 -1.57 -0.33 -0.37 0.00 0.00 177.43 175.65 2kot h GLU 75 N 0.00 0.44 0.00 6.67 3.07 -1.53 -3.31 114.58 119.92 2kot h GLU 75 Ca -0.00 -0.75 0.00 0.00 -0.50 0.00 0.00 59.36 58.11 2kot h GLU 75 Cb 0.83 0.28 0.00 0.00 -0.84 0.00 0.00 28.75 29.02 2kot h GLU 75 CO 0.06 1.35 0.00 -0.92 -1.40 0.00 0.00 179.01 178.10 2kot h TYR 76 N 0.12 0.00 -1.02 4.33 3.20 0.21 -3.25 116.97 120.56 2kot h TYR 76 Ca -0.28 0.00 0.29 0.00 3.14 0.00 0.00 58.73 61.89 2kot h TYR 76 Cb 2.12 0.00 -0.04 0.00 1.54 0.00 0.00 36.73 40.35 2kot h TYR 76 CO 0.11 0.00 0.76 2.35 -1.64 0.00 0.00 178.16 179.73 2kot h TRP 77 N 0.00 0.00 -0.79 -3.82 7.01 -1.18 -1.10 115.95 116.07 2kot h TRP 77 Ca 0.00 0.00 -0.01 0.00 2.11 0.00 0.00 58.89 60.99 2kot h TRP 77 Cb 0.46 0.00 -0.04 0.00 -2.10 0.00 0.00 29.16 27.48 2kot h TRP 77 CO 0.00 0.00 0.45 0.00 -2.79 0.00 0.00 178.44 176.10 2kot h ARG 78 N 0.00 1.09 0.00 2.65 2.47 -1.80 -2.53 114.38 116.25 2kot h ARG 78 Ca 0.48 -0.11 -0.16 0.00 -1.26 0.00 0.00 59.98 58.93 2kot h ARG 78 Cb 1.99 -0.22 -0.02 0.00 -1.65 0.00 0.00 29.97 30.07 2kot h ARG 78 CO -0.01 0.79 -0.90 1.25 0.56 0.00 0.00 179.97 181.66 2kot h LEU 79 N 1.10 0.00 -1.04 3.04 5.85 -1.49 -3.29 115.31 119.48 2kot h LEU 79 Ca 0.28 0.00 0.00 0.00 0.84 0.00 0.00 57.88 59.00 2kot h LEU 79 Cb 0.00 0.00 -0.04 0.00 0.37 0.00 0.00 40.66 40.99 2kot h LEU 79 CO -0.05 0.70 0.57 0.40 -0.34 0.00 0.00 178.44 179.72 2kot h ILE 80 N 0.00 1.24 -0.38 4.05 1.08 -1.21 0.63 117.51 122.92 2kot h ILE 80 Ca -0.05 -0.50 -0.06 0.00 -0.39 0.00 0.00 64.86 63.85 2kot h ILE 80 Cb 1.58 -0.06 -0.01 0.00 -3.07 0.00 0.00 36.82 35.26 2kot h ILE 80 CO 0.08 0.25 0.00 1.23 -0.69 0.00 0.00 178.15 179.03 2kot h GLY 81 N 1.25 0.72 2.00 5.37 0.00 -1.56 -2.97 103.07 107.89 2kot h GLY 81 Ca 0.33 -0.53 0.00 0.00 0.00 0.00 0.00 47.33 47.13 2kot h GLY 81 CO -0.07 0.49 0.00 0.83 0.00 0.00 0.00 176.54 177.79 2kot h GLU 82 N 0.49 0.00 -0.36 4.80 4.39 -1.56 -2.93 114.58 119.41 2kot h GLU 82 Ca 0.11 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.81 2kot h GLU 82 Cb 0.46 0.00 -0.02 0.00 -0.10 0.00 0.00 28.75 29.09 2kot h GLU 82 CO 0.02 0.00 0.24 1.25 -1.16 0.00 0.00 179.01 179.36 2kot h LEU 83 N 0.00 0.42 0.00 1.33 5.85 -0.70 -1.40 115.31 120.80 2kot h LEU 83 Ca 0.00 -0.01 0.00 0.00 0.84 0.00 0.00 57.88 58.71 2kot h LEU 83 Cb 0.59 -0.10 0.00 0.00 0.37 0.00 0.00 40.66 41.52 2kot h LEU 83 CO 0.00 0.31 -1.15 0.00 -0.34 0.00 0.00 178.44 177.25 2kot n ALA 84 N -2.20 3.82 0.07 1.25 0.00 -1.24 -3.76 120.51 118.45 2kot n ALA 84 Ca -0.00 -0.49 -0.08 0.00 0.00 0.00 0.00 53.44 52.86 2kot n ALA 84 Cb 0.03 -0.87 -0.12 0.00 0.00 0.00 0.00 19.45 18.49 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 0.04 -0.00 0.00 3.64 -1.46 -3.31 116.57 115.49 2kot h LYS 85 Ca 0.00 -0.08 0.00 0.00 -1.27 0.00 0.00 60.65 59.30 2kot h LYS 85 Cb 0.68 0.03 0.00 0.00 -0.41 0.00 0.00 32.23 32.52 2kot h LYS 85 CO 0.00 1.03 -0.59 0.39 -2.27 0.00 0.00 179.45 178.01 2kot n GLU 86 N -3.38 0.09 -0.01 1.90 -0.58 -0.54 -2.55 120.64 115.57 2kot n GLU 86 Ca -0.01 -0.06 -0.17 0.00 -0.42 0.00 0.00 57.16 56.50 2kot n GLU 86 Cb 0.95 -1.50 -0.06 0.00 -0.57 0.00 0.00 31.44 30.26 2kot n GLU 86 CO 0.00 0.00 0.00 0.97 -0.48 0.00 0.00 177.13 177.62 2kot h ILE 87 N 0.15 1.29 0.00 -3.67 -0.00 -1.65 -3.30 117.51 110.33 2kot h ILE 87 Ca 0.00 -2.00 -0.33 0.00 -0.00 0.00 0.00 64.86 62.53 2kot h ILE 87 Cb 0.51 2.01 -0.06 0.00 -0.00 0.00 0.00 36.82 39.28 2kot h ILE 87 CO 0.00 0.63 -2.25 -2.11 -0.00 0.00 0.00 178.15 174.42 2kot n ARG 88 N -3.92 0.58 -3.58 2.19 1.85 -1.26 -4.83 116.66 107.69 2kot n ARG 88 Ca -0.07 0.12 -0.27 0.00 -1.00 0.00 0.00 57.85 56.63 2kot n ARG 88 Cb 0.75 -1.44 -0.10 0.00 -1.05 0.00 0.00 32.46 30.62 2kot n ARG 88 CO 0.00 0.00 0.00 0.36 -0.01 0.00 0.00 177.63 177.98 2kot n LYS 89 N -3.12 1.40 0.06 2.89 2.85 -1.06 -4.90 118.16 116.27 2kot n LYS 89 Ca -0.39 -4.02 -0.19 0.00 -1.05 0.00 0.00 58.31 52.67 2kot n LYS 89 Cb 0.92 -1.98 -0.14 0.00 -0.65 0.00 0.00 35.03 33.18 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 5.03 0.30 -2.47 -1.58 -0.00 -1.71 -3.39 116.57 112.74 2kot h LYS 90 Ca 0.18 -0.51 -0.59 0.00 -0.00 0.00 0.00 60.65 59.73 2kot h LYS 90 Cb 0.79 0.19 -0.40 0.00 -0.00 0.00 0.00 32.23 32.81 2kot h LYS 90 CO 0.62 1.17 -0.86 1.63 -0.00 0.00 0.00 179.45 182.01 2kot n LYS 91 N -3.49 0.95 -0.34 0.07 5.02 -1.26 -5.01 118.16 114.10 2kot n LYS 91 Ca -0.20 -3.68 0.18 0.00 -2.02 0.00 0.00 58.31 52.58 2kot n LYS 91 Cb 1.06 -1.81 0.40 0.00 -0.02 0.00 0.00 35.03 34.66 2kot n LYS 91 CO 0.00 0.00 0.00 0.38 -0.52 0.00 0.00 177.40 177.26 2kot h ASP 92 N 5.12 0.64 -2.12 4.39 2.03 -1.81 -2.35 116.42 122.33 2kot h ASP 92 Ca 0.20 0.11 -0.72 0.00 -0.73 0.00 0.00 57.03 55.89 2kot h ASP 92 Cb 0.84 0.00 -0.33 0.00 -0.83 0.00 0.00 39.33 39.01 2kot h ASP 92 CO 0.53 0.15 0.40 -0.11 -1.03 0.00 0.00 179.24 179.18 2kot n LEU 93 N -4.77 6.34 0.05 0.15 7.94 -1.26 -4.55 117.00 120.90 2kot n LEU 93 Ca 0.25 -5.33 0.00 0.00 -1.11 0.00 0.00 56.01 49.82 2kot n LEU 93 Cb 0.73 -0.90 0.00 0.00 0.53 0.00 0.00 43.42 43.77 2kot n LEU 93 CO 0.21 2.09 0.00 1.17 -1.11 0.00 0.00 177.39 179.75 2kot n LYS 94 N -0.26 0.00 -4.04 1.96 3.00 -1.01 -5.13 118.16 112.69 2kot n LYS 94 Ca 0.43 0.00 -0.24 0.00 -0.00 0.00 0.00 58.31 58.51 2kot n LYS 94 Cb 0.34 0.00 -0.17 0.00 0.00 0.00 0.00 35.03 35.20 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 -2.00 0.76 -0.11 3.15 -4.36 -0.92 -5.04 121.20 112.69 2kot s ILE 95 Ca 0.00 -0.17 0.18 0.00 -0.26 0.00 0.00 60.65 60.39 2kot s ILE 95 Cb 0.00 -0.80 0.41 0.00 1.25 0.00 0.00 42.46 43.33 2kot s ILE 95 CO 0.00 0.30 1.19 -2.11 0.24 0.00 0.00 174.94 174.57 2kot n ARG 96 N 4.61 0.83 -3.12 0.37 1.85 -1.26 -4.58 116.66 115.36 2kot n ARG 96 Ca -0.16 -2.66 -0.08 0.00 -1.00 0.00 0.00 57.85 53.95 2kot n ARG 96 Cb 0.50 -0.86 -0.03 0.00 -1.05 0.00 0.00 32.46 31.02 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 -1.71 0.87 0.00 2.89 -2.85 -1.26 -5.20 119.74 112.48 2kot s LYS 97 Ca 0.35 -0.89 0.00 0.00 -1.00 0.00 0.00 55.97 54.43 2kot s LYS 97 Cb 0.37 -0.33 0.00 0.00 -2.06 0.00 0.00 37.83 35.81 2kot s LYS 97 CO -0.11 -1.26 0.39 1.17 0.10 0.00 0.00 175.35 175.64