#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 -0.16 -0.54 3.17 0.00 -1.26 -5.10 121.76 117.87 2kot s ALA 2 Ca 0.00 -0.33 -0.26 0.00 0.00 0.00 0.00 51.96 51.37 2kot s ALA 2 Cb 0.00 0.15 0.03 0.00 0.00 0.00 0.00 23.12 23.30 2kot s ALA 2 CO 0.00 -0.22 1.05 0.00 0.00 0.00 0.00 175.76 176.59 2kot s ALA 3 N -1.63 3.11 -0.17 0.00 0.00 -1.26 -5.03 121.76 116.78 2kot s ALA 3 Ca -0.13 -0.94 -0.06 0.00 0.00 0.00 0.00 51.96 50.83 2kot s ALA 3 Cb -0.07 -3.85 -0.03 0.00 0.00 0.00 0.00 23.12 19.17 2kot s ALA 3 CO -0.00 -2.42 0.02 -2.00 0.00 0.00 0.00 175.76 171.36 2kot s GLU 4 N 4.34 3.83 0.07 0.00 2.12 -1.26 -4.99 118.70 122.80 2kot s GLU 4 Ca 0.38 -0.43 -0.34 0.00 0.36 0.00 0.00 54.97 54.95 2kot s GLU 4 Cb -0.10 -3.08 -0.13 0.00 0.26 0.00 0.00 34.13 31.08 2kot s GLU 4 CO 0.24 0.25 1.71 -2.30 -0.54 0.00 0.00 175.26 174.62 2kot n PRO 5 N 3.56 2.22 -0.84 4.30 -0.02 -1.26 -4.98 135.00 137.97 2kot n PRO 5 Ca -0.17 0.81 0.00 0.00 -2.02 0.00 0.00 63.50 62.12 2kot n PRO 5 Cb 0.52 -2.62 0.00 0.00 -0.02 0.00 0.00 33.50 31.39 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 4.78 0.00 -4.53 2.45 4.77 -1.26 -5.05 117.00 118.16 2kot n LEU 6 Ca 0.19 0.00 -0.32 0.00 -0.03 0.00 0.00 56.01 55.85 2kot n LEU 6 Cb 0.30 0.00 0.14 0.00 -2.33 0.00 0.00 43.42 41.53 2kot n LEU 6 CO 0.67 0.00 0.25 0.41 -1.33 0.00 0.00 177.39 177.39 2kot n THR 7 N 0.00 0.14 -0.36 -5.08 -1.04 -1.26 -4.22 114.28 102.45 2kot n THR 7 Ca 0.00 -0.12 -0.07 0.00 -2.04 0.00 0.00 64.05 61.82 2kot n THR 7 Cb 0.00 -0.80 -0.05 0.00 -1.82 0.00 0.00 70.33 67.67 2kot n THR 7 CO 0.00 0.00 0.00 1.21 -0.64 0.00 0.00 175.07 175.64 2kot n GLU 8 N -2.75 -0.32 0.12 -2.82 2.13 -1.26 0.61 120.64 116.35 2kot n GLU 8 Ca 0.09 1.34 -0.02 0.00 0.66 0.00 0.00 57.16 59.23 2kot n GLU 8 Cb 0.53 -1.97 0.19 0.00 0.27 0.00 0.00 31.44 30.45 2kot n GLU 8 CO 0.00 0.00 0.00 -0.07 -0.41 0.00 0.00 177.13 176.65 2kot h LEU 9 N 0.00 0.11 -0.71 4.31 3.38 -2.01 -2.28 115.31 118.11 2kot h LEU 9 Ca 0.20 -0.06 -0.13 0.00 0.09 0.00 0.00 57.88 57.98 2kot h LEU 9 Cb 0.42 -0.03 -0.02 0.00 0.09 0.00 0.00 40.66 41.12 2kot h LEU 9 CO -0.84 0.64 -0.64 -0.33 0.09 0.00 0.00 178.44 177.36 2kot h GLU 10 N 0.07 0.00 0.00 1.13 5.08 -1.33 -3.06 114.58 116.48 2kot h GLU 10 Ca -0.00 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.36 2kot h GLU 10 Cb 1.00 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.25 2kot h GLU 10 CO 0.08 0.64 -0.02 1.49 -1.00 0.00 0.00 179.01 180.20 2kot h GLU 11 N 0.00 0.00 -0.39 2.33 4.81 0.40 -3.26 114.58 118.47 2kot h GLU 11 Ca -0.01 0.00 0.04 0.00 -0.13 0.00 0.00 59.36 59.26 2kot h GLU 11 Cb 1.14 0.00 -0.04 0.00 0.63 0.00 0.00 28.75 30.49 2kot h GLU 11 CO 0.08 0.00 0.18 0.77 -0.73 0.00 0.00 179.01 179.31 2kot h SER 12 N 0.00 0.24 0.78 1.04 0.02 -1.30 -1.86 113.55 112.47 2kot h SER 12 Ca 0.00 0.03 0.00 0.00 -0.84 0.00 0.00 61.79 60.98 2kot h SER 12 Cb 0.85 -0.01 0.00 0.00 0.14 0.00 0.00 62.40 63.37 2kot h SER 12 CO 0.00 0.18 -0.46 2.30 -1.14 0.00 0.00 176.83 177.70 2kot n ILE 13 N -4.95 0.19 0.01 3.27 -6.64 -1.25 -4.10 119.36 105.88 2kot n ILE 13 Ca 0.02 -0.14 -0.18 0.00 -1.77 0.00 0.00 62.75 60.68 2kot n ILE 13 Cb 0.11 -0.06 -0.10 0.00 -1.44 0.00 0.00 39.64 38.16 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 0.55 0.00 6.28 4.22 -1.47 -3.25 114.58 120.91 2kot h GLU 14 Ca 0.00 -0.56 -0.03 0.00 0.08 0.00 0.00 59.36 58.86 2kot h GLU 14 Cb 0.62 0.15 -0.00 0.00 0.50 0.00 0.00 28.75 30.02 2kot h GLU 14 CO 0.00 1.18 -0.13 1.15 -2.18 0.00 0.00 179.01 179.03 2kot h THR 15 N 0.14 0.73 0.00 0.32 2.02 -1.50 -2.05 112.91 112.56 2kot h THR 15 Ca -0.09 -0.52 -0.11 0.00 0.77 0.00 0.00 66.41 66.47 2kot h THR 15 Cb 1.42 1.31 -0.02 0.00 -1.74 0.00 0.00 68.15 69.13 2kot h THR 15 CO 0.15 0.13 -0.53 0.58 0.37 0.00 0.00 175.52 176.21 2kot h VAL 16 N 0.00 1.17 -0.38 3.16 2.07 -1.73 -2.52 116.25 118.02 2kot h VAL 16 Ca -0.00 -1.98 0.00 0.00 0.82 0.00 0.00 66.70 65.54 2kot h VAL 16 Cb 0.30 2.14 0.00 0.00 -1.52 0.00 0.00 31.29 32.21 2kot h VAL 16 CO 0.02 0.52 0.00 0.52 0.02 0.00 0.00 177.57 178.65 2kot n VAL 17 N -3.59 0.70 0.00 2.57 0.31 -0.78 -4.07 118.33 113.47 2kot n VAL 17 Ca -0.00 -0.56 0.00 0.00 -0.01 0.00 0.00 64.34 63.76 2kot n VAL 17 Cb 0.61 0.14 0.00 0.00 -0.91 0.00 0.00 33.84 33.67 2kot n VAL 17 CO 0.00 0.00 0.00 0.35 -1.32 0.00 0.00 176.83 175.86 2kot n THR 18 N 0.58 0.00 -0.15 2.52 -2.24 -1.16 -4.47 114.28 109.36 2kot n THR 18 Ca 0.13 0.00 -0.09 0.00 -2.27 0.00 0.00 64.05 61.83 2kot n THR 18 Cb 0.41 -1.01 0.00 0.00 -2.10 0.00 0.00 70.33 67.63 2kot n THR 18 CO 0.00 0.00 0.00 0.74 -0.57 0.00 0.00 175.07 175.24 2kot h THR 19 N 0.00 1.19 0.00 4.28 2.02 -1.64 -3.31 112.91 115.45 2kot h THR 19 Ca 0.00 -0.57 -0.15 0.00 0.77 0.00 0.00 66.41 66.45 2kot h THR 19 Cb 0.80 0.75 -0.03 0.00 -1.74 0.00 0.00 68.15 67.92 2kot h THR 19 CO 0.00 0.22 -2.00 0.33 0.37 0.00 0.00 175.52 174.43 2kot n PHE 20 N -4.63 0.00 0.30 3.16 7.35 -1.26 -4.49 117.46 117.89 2kot n PHE 20 Ca 0.01 0.00 0.18 0.00 -0.76 0.00 0.00 57.45 56.87 2kot n PHE 20 Cb 0.13 -0.63 0.94 0.00 0.35 0.00 0.00 39.48 40.27 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 0.00 -5.13 -1.00 -1.76 -0.63 116.94 108.41 2kot h PHE 21 Ca -0.23 0.00 -0.09 0.00 2.81 0.00 0.00 57.97 60.46 2kot h PHE 21 Cb 1.44 0.00 -0.01 0.00 3.61 0.00 0.00 35.95 40.99 2kot h PHE 21 CO 0.00 0.04 -0.45 1.15 -1.61 0.00 0.00 178.31 177.44 2kot h THR 22 N 0.00 1.26 0.06 -1.55 2.02 -1.79 -1.46 112.91 111.45 2kot h THR 22 Ca -0.00 -1.56 -0.35 0.00 0.77 0.00 0.00 66.41 65.27 2kot h THR 22 Cb 0.17 1.85 -0.04 0.00 -1.74 0.00 0.00 68.15 68.39 2kot h THR 22 CO 0.00 0.44 -2.08 0.49 0.37 0.00 0.00 175.52 174.75 2kot n PHE 23 N -3.92 0.79 0.18 3.16 3.72 -0.71 -4.39 117.46 116.29 2kot n PHE 23 Ca -0.01 0.20 0.06 0.00 -0.05 0.00 0.00 57.45 57.64 2kot n PHE 23 Cb 0.48 -1.12 0.24 0.00 -0.94 0.00 0.00 39.48 38.14 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 0.38 0.87 0.00 4.37 0.00 -1.18 -3.28 119.26 120.42 2kot h ALA 24 Ca -0.44 -0.35 -0.00 0.00 0.00 0.00 0.00 54.91 54.12 2kot h ALA 24 Cb 2.03 -0.06 -0.00 0.00 0.00 0.00 0.00 17.79 19.76 2kot h ALA 24 CO 0.04 0.48 -0.02 0.07 0.00 0.00 0.00 179.25 179.82 2kot h ARG 25 N 0.00 0.00 0.00 0.00 0.11 -1.47 -2.61 114.38 110.42 2kot h ARG 25 Ca -0.00 0.00 0.00 0.00 0.10 0.00 0.00 59.98 60.08 2kot h ARG 25 Cb 1.06 0.00 0.00 0.00 1.11 0.00 0.00 29.97 32.14 2kot h ARG 25 CO 0.05 0.02 0.00 0.37 0.10 0.00 0.00 179.97 180.51 2kot h GLN 26 N 0.00 0.00 -4.54 0.08 4.15 -1.82 -3.42 115.11 109.56 2kot h GLN 26 Ca -0.00 0.00 -0.64 0.00 0.77 0.00 0.00 58.65 58.78 2kot h GLN 26 Cb 0.06 0.00 -0.39 0.00 0.21 0.00 0.00 27.48 27.36 2kot h GLN 26 CO 0.00 0.00 -0.76 -1.21 -1.93 0.00 0.00 178.83 174.93 2kot s GLU 27 N -3.36 1.66 -0.19 1.69 0.41 -0.98 -4.98 118.70 112.95 2kot s GLU 27 Ca 0.04 -1.41 -0.10 0.00 -0.41 0.00 0.00 54.97 53.09 2kot s GLU 27 Cb 0.09 -2.83 0.04 0.00 -1.78 0.00 0.00 34.13 29.65 2kot s GLU 27 CO 0.44 -0.75 0.20 0.41 -0.49 0.00 0.00 175.26 175.08 2kot n GLY 28 N 4.47 -5.00 1.32 -1.39 0.00 -1.26 -4.58 105.19 98.75 2kot n GLY 28 Ca -0.06 1.49 0.16 0.00 0.00 0.00 0.00 46.02 47.61 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 1.44 -2.72 0.00 1.61 1.74 -1.26 -4.36 116.66 113.11 2kot n ARG 29 Ca -0.34 2.06 0.11 0.00 -0.77 0.00 0.00 57.85 58.90 2kot n ARG 29 Cb 0.53 -3.31 0.08 0.00 -1.02 0.00 0.00 32.46 28.73 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 -4.00 0.24 -0.10 5.56 4.76 -1.26 -4.42 118.16 118.93 2kot n LYS 30 Ca -0.04 -0.18 -0.11 0.00 -2.87 0.00 0.00 58.31 55.12 2kot n LYS 30 Cb 0.65 -1.50 -0.16 0.00 -1.84 0.00 0.00 35.03 32.19 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 -1.23 0.23 -4.92 4.39 9.92 -1.26 -4.81 116.55 118.86 2kot n ASP 31 Ca 0.06 -0.01 -0.26 0.00 -0.53 0.00 0.00 54.79 54.05 2kot n ASP 31 Cb 0.35 0.83 -0.01 0.00 -0.64 0.00 0.00 41.12 41.65 2kot n ASP 31 CO 0.00 0.00 0.00 -0.94 0.13 0.00 0.00 177.20 176.39 2kot s SER 32 N -5.61 6.33 0.43 -2.24 1.04 -1.26 -4.39 113.70 108.00 2kot s SER 32 Ca -0.13 0.63 0.04 0.00 0.48 0.00 0.00 55.95 56.98 2kot s SER 32 Cb 0.06 -2.11 0.01 0.00 0.10 0.00 0.00 66.02 64.08 2kot s SER 32 CO 0.81 -0.33 0.61 -0.76 0.98 0.00 0.00 173.24 174.55 2kot s LEU 33 N -4.20 3.65 0.40 2.42 1.02 0.05 -4.64 118.68 117.39 2kot s LEU 33 Ca 0.43 -0.11 -0.10 0.00 0.02 0.00 0.00 54.13 54.36 2kot s LEU 33 Cb -0.10 -2.84 -0.06 0.00 0.02 0.00 0.00 46.19 43.21 2kot s LEU 33 CO 0.36 -0.75 0.76 -0.55 0.02 0.00 0.00 176.35 176.20 2kot s SER 34 N -4.29 6.51 0.25 2.29 0.15 -1.26 -1.37 113.70 115.98 2kot s SER 34 Ca 0.51 1.12 0.13 0.00 0.70 0.00 0.00 55.95 58.41 2kot s SER 34 Cb -0.10 -2.32 0.16 0.00 -1.71 0.00 0.00 66.02 62.06 2kot s SER 34 CO 0.35 -0.40 1.48 1.62 1.20 0.00 0.00 173.24 177.49 2kot h VAL 35 N 1.08 1.19 0.00 4.45 3.04 -1.95 -3.24 116.25 120.82 2kot h VAL 35 Ca -0.47 -2.41 -0.36 0.00 -1.01 0.00 0.00 66.70 62.45 2kot h VAL 35 Cb 1.19 2.40 -0.06 0.00 -2.01 0.00 0.00 31.29 32.81 2kot h VAL 35 CO 0.64 0.62 -2.37 -3.20 -1.01 0.00 0.00 177.57 172.25 2kot n ASN 36 N -3.40 2.13 0.20 3.17 5.15 -1.26 -4.50 115.26 116.75 2kot n ASN 36 Ca 0.01 -0.13 0.06 0.00 -0.60 0.00 0.00 54.58 53.92 2kot n ASN 36 Cb 0.73 -0.38 0.40 0.00 -0.53 0.00 0.00 39.78 40.00 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 0.00 0.00 -0.45 1.20 5.08 -1.99 -3.15 114.58 115.27 2kot h GLU 37 Ca -0.54 0.00 -0.08 0.00 -1.00 0.00 0.00 59.36 57.74 2kot h GLU 37 Cb 1.83 0.00 -0.02 0.00 0.50 0.00 0.00 28.75 31.07 2kot h GLU 37 CO -0.08 0.34 -0.05 0.27 -1.00 0.00 0.00 179.01 178.49 2kot h PHE 38 N 0.00 0.91 -0.39 4.33 -0.00 -1.80 -2.74 116.94 117.25 2kot h PHE 38 Ca -0.00 -0.17 -0.04 0.00 -0.00 0.00 0.00 57.97 57.75 2kot h PHE 38 Cb 0.77 -0.23 -0.02 0.00 -0.00 0.00 0.00 35.95 36.47 2kot h PHE 38 CO 0.00 0.89 0.08 -0.22 -0.00 0.00 0.00 178.31 179.06 2kot h LYS 39 N 0.66 0.58 -0.36 6.09 3.64 -1.78 -2.28 116.57 123.13 2kot h LYS 39 Ca 0.12 -0.10 -0.07 0.00 -1.27 0.00 0.00 60.65 59.32 2kot h LYS 39 Cb 0.56 -0.10 -0.02 0.00 -0.41 0.00 0.00 32.23 32.27 2kot h LYS 39 CO 0.03 0.55 -0.09 0.93 -2.27 0.00 0.00 179.45 178.61 2kot h GLU 40 N 0.57 0.60 -0.52 1.90 5.08 -1.49 -2.57 114.58 118.15 2kot h GLU 40 Ca 0.13 -0.17 -0.12 0.00 -1.00 0.00 0.00 59.36 58.20 2kot h GLU 40 Cb 0.25 -0.07 -0.02 0.00 0.50 0.00 0.00 28.75 29.41 2kot h GLU 40 CO -0.00 0.69 -0.14 1.25 -1.00 0.00 0.00 179.01 179.81 2kot h LEU 41 N 0.56 1.01 -1.41 1.33 5.85 -1.12 -2.67 115.31 118.86 2kot h LEU 41 Ca 0.11 -0.35 -0.06 0.00 0.84 0.00 0.00 57.88 58.42 2kot h LEU 41 Cb 0.49 -0.28 -0.01 0.00 0.37 0.00 0.00 40.66 41.23 2kot h LEU 41 CO 0.03 1.14 -0.28 0.58 -0.34 0.00 0.00 178.44 179.57 2kot h VAL 42 N 0.89 0.96 -0.58 1.05 2.07 -1.27 -0.70 116.25 118.66 2kot h VAL 42 Ca 0.13 -1.05 -0.23 0.00 0.82 0.00 0.00 66.70 66.37 2kot h VAL 42 Cb 0.71 1.61 -0.14 0.00 -1.52 0.00 0.00 31.29 31.95 2kot h VAL 42 CO 0.05 0.28 0.19 0.41 0.02 0.00 0.00 177.57 178.52 2kot n THR 43 N -3.85 2.76 0.14 2.57 -1.04 -0.99 -2.22 114.28 111.64 2kot n THR 43 Ca -0.02 -2.11 0.00 0.00 -2.04 0.00 0.00 64.05 59.88 2kot n THR 43 Cb 0.37 -0.35 0.00 0.00 -1.82 0.00 0.00 70.33 68.52 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 -0.75 0.00 -0.00 -2.82 7.27 -1.02 -4.91 117.38 115.15 2kot n GLN 44 Ca 0.39 0.00 0.09 0.00 0.07 0.00 0.00 57.00 57.55 2kot n GLN 44 Cb 1.25 0.00 -0.11 0.00 2.41 0.00 0.00 30.24 33.78 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 -3.26 0.93 -2.37 3.69 7.27 -0.74 -4.58 117.38 118.32 2kot n GLN 45 Ca 0.00 -0.05 -0.10 0.00 0.07 0.00 0.00 57.00 56.92 2kot n GLN 45 Cb 0.00 -1.37 0.04 0.00 2.41 0.00 0.00 30.24 31.32 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 -1.62 3.08 0.09 1.69 7.94 -0.35 -4.89 117.00 122.94 2kot n LEU 46 Ca 0.01 -3.78 -0.04 0.00 -1.11 0.00 0.00 56.01 51.09 2kot n LEU 46 Cb 0.34 0.07 -0.07 0.00 0.53 0.00 0.00 43.42 44.29 2kot n LEU 46 CO 0.37 1.51 0.23 1.55 -1.11 0.00 0.00 177.39 179.94 2kot h PRO 47 N 2.32 0.00 0.00 1.96 0.13 -1.68 -3.31 132.00 131.43 2kot h PRO 47 Ca 0.09 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.22 2kot h PRO 47 Cb 1.40 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.53 2kot h PRO 47 CO 0.43 0.80 0.00 0.72 -0.23 0.00 0.00 178.00 179.72 2kot n HIS 48 N -3.29 0.00 -0.04 1.56 8.25 -1.26 -4.19 115.22 116.25 2kot n HIS 48 Ca 0.00 0.00 -0.02 0.00 -0.26 0.00 0.00 57.72 57.44 2kot n HIS 48 Cb 0.87 -0.49 -0.01 0.00 1.12 0.00 0.00 29.99 31.48 2kot n HIS 48 CO 0.00 0.00 0.00 1.25 0.64 0.00 0.00 176.34 178.23 2kot h LEU 49 N 0.00 0.00 -8.65 2.41 5.85 -1.89 -3.44 115.31 109.59 2kot h LEU 49 Ca 0.00 0.00 -0.58 0.00 0.84 0.00 0.00 57.88 58.14 2kot h LEU 49 Cb 0.47 0.00 -0.09 0.00 0.37 0.00 0.00 40.66 41.41 2kot h LEU 49 CO 0.00 0.38 0.76 -0.76 -0.34 0.00 0.00 178.44 178.48 2kot s LEU 50 N -6.57 3.80 0.36 2.25 1.43 -1.25 -4.64 118.68 114.06 2kot s LEU 50 Ca -0.06 0.16 0.13 0.00 -1.03 0.00 0.00 54.13 53.34 2kot s LEU 50 Cb 0.01 -3.26 0.98 0.00 0.03 0.00 0.00 46.19 43.95 2kot s LEU 50 CO 0.09 -1.22 1.76 0.07 0.23 0.00 0.00 176.35 177.28 2kot h LYS 51 N 9.24 0.50 -4.18 1.70 -0.00 -1.86 -3.32 116.57 118.64 2kot h LYS 51 Ca -0.24 -0.03 -0.74 0.00 -0.00 0.00 0.00 60.65 59.64 2kot h LYS 51 Cb 1.07 -0.11 -0.28 0.00 -0.00 0.00 0.00 32.23 32.91 2kot h LYS 51 CO 1.10 0.33 -0.31 0.34 -0.00 0.00 0.00 179.45 180.91 2kot s ASP 52 N -5.26 5.90 -0.15 7.07 -1.08 -1.26 -4.90 116.67 116.99 2kot s ASP 52 Ca -0.10 -1.95 0.13 0.00 -0.52 0.00 0.00 52.55 50.12 2kot s ASP 52 Cb 0.26 -2.08 -0.24 0.00 -1.46 0.00 0.00 42.92 39.40 2kot s ASP 52 CO 0.80 -0.73 0.25 1.33 0.52 0.00 0.00 175.17 177.33 2kot n VAL 53 N 4.93 1.50 0.08 1.11 0.24 -1.25 -4.59 118.33 120.33 2kot n VAL 53 Ca -0.08 -0.80 -0.11 0.00 -2.04 0.00 0.00 64.34 61.31 2kot n VAL 53 Cb 0.41 -0.82 -0.08 0.00 -1.47 0.00 0.00 33.84 31.87 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 3.45 -0.27 -7.29 7.63 0.00 -1.94 -3.37 103.07 101.28 2kot h GLY 54 Ca -0.46 0.10 -0.75 0.00 0.00 0.00 0.00 47.33 46.22 2kot h GLY 54 CO 0.04 -0.10 1.50 -1.26 0.00 0.00 0.00 176.54 176.72 2kot n SER 55 N -4.97 5.24 -2.81 0.19 2.88 -1.26 -4.81 113.62 108.08 2kot n SER 55 Ca -0.08 -3.04 -0.37 0.00 -1.33 0.00 0.00 58.87 54.05 2kot n SER 55 Cb 0.26 -1.52 0.03 0.00 -0.75 0.00 0.00 64.21 62.23 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 4.78 6.82 -0.08 2.46 -0.00 -1.26 -4.53 117.00 125.18 2kot n LEU 56 Ca 0.37 -4.94 -0.10 0.00 -0.00 0.00 0.00 56.01 51.34 2kot n LEU 56 Cb 0.40 -0.91 -0.10 0.00 -0.00 0.00 0.00 43.42 42.81 2kot n LEU 56 CO 0.68 1.88 -1.03 -0.90 -0.00 0.00 0.00 177.39 178.02 2kot n ASP 57 N -0.53 2.12 0.19 1.96 5.68 -1.26 -3.60 116.55 121.11 2kot n ASP 57 Ca 0.50 -0.05 0.04 0.00 -0.50 0.00 0.00 54.79 54.78 2kot n ASP 57 Cb 0.34 0.21 0.44 0.00 -1.14 0.00 0.00 41.12 40.98 2kot n ASP 57 CO 0.00 0.00 0.00 -0.08 -1.33 0.00 0.00 177.20 175.79 2kot h GLU 58 N 0.00 0.05 0.08 0.11 4.81 -2.02 -2.87 114.58 114.74 2kot h GLU 58 Ca -0.39 -0.01 -0.33 0.00 -0.13 0.00 0.00 59.36 58.50 2kot h GLU 58 Cb 1.73 -0.01 -0.03 0.00 0.63 0.00 0.00 28.75 31.08 2kot h GLU 58 CO -0.03 0.27 -1.80 0.87 -0.73 0.00 0.00 179.01 177.60 2kot h LYS 59 N 0.05 0.16 -0.92 1.92 1.57 -1.89 -3.36 116.57 114.10 2kot h LYS 59 Ca 0.01 -0.27 0.06 0.00 -1.87 0.00 0.00 60.65 58.57 2kot h LYS 59 Cb 0.41 0.10 -0.06 0.00 0.08 0.00 0.00 32.23 32.76 2kot h LYS 59 CO 0.03 0.92 0.60 1.98 -0.57 0.00 0.00 179.45 182.40 2kot h MET 60 N 0.04 1.05 -0.24 3.15 4.05 -1.59 -1.62 114.93 119.78 2kot h MET 60 Ca -0.34 -0.06 -0.09 0.00 -0.28 0.00 0.00 59.70 58.93 2kot h MET 60 Cb 2.02 -0.24 -0.01 0.00 -0.80 0.00 0.00 31.60 32.57 2kot h MET 60 CO 0.10 0.69 -0.23 0.87 0.23 0.00 0.00 176.91 178.57 2kot h LYS 61 N 1.08 0.44 -0.28 0.39 1.79 -1.69 -1.85 116.57 116.45 2kot h LYS 61 Ca 0.39 -0.16 -0.12 0.00 -2.18 0.00 0.00 60.65 58.58 2kot h LYS 61 Cb 0.15 -0.03 -0.01 0.00 -1.58 0.00 0.00 32.23 30.75 2kot h LYS 61 CO -0.14 0.65 -0.31 0.77 -1.08 0.00 0.00 179.45 179.34 2kot h SER 62 N 0.39 0.62 0.44 0.86 0.02 -1.47 -3.32 113.55 111.09 2kot h SER 62 Ca 0.06 -0.24 -0.02 0.00 -0.84 0.00 0.00 61.79 60.75 2kot h SER 62 Cb 0.63 -0.17 0.00 0.00 0.14 0.00 0.00 62.40 63.00 2kot h SER 62 CO 0.04 0.89 -0.21 -0.07 -1.14 0.00 0.00 176.83 176.35 2kot h LEU 63 N 0.51 -0.50 -7.98 5.07 3.38 -1.10 -3.38 115.31 111.31 2kot h LEU 63 Ca 0.06 -0.02 -0.64 0.00 0.09 0.00 0.00 57.88 57.37 2kot h LEU 63 Cb 0.79 0.13 -0.10 0.00 0.09 0.00 0.00 40.66 41.58 2kot h LEU 63 CO 0.06 -0.07 1.80 -0.62 0.09 0.00 0.00 178.44 179.71 2kot s ASP 64 N -4.89 6.68 -0.07 -0.43 -1.08 -0.72 -4.58 116.67 111.58 2kot s ASP 64 Ca -0.10 -1.97 0.19 0.00 -0.52 0.00 0.00 52.55 50.15 2kot s ASP 64 Cb 0.01 -2.56 -0.28 0.00 -1.46 0.00 0.00 42.92 38.62 2kot s ASP 64 CO 0.30 -1.32 0.33 0.55 0.52 0.00 0.00 175.17 175.55 2kot n VAL 65 N 6.56 0.36 0.37 1.11 3.14 -1.26 -4.43 118.33 124.17 2kot n VAL 65 Ca 0.40 -0.54 0.12 0.00 -2.96 0.00 0.00 64.34 61.36 2kot n VAL 65 Cb 0.48 -0.11 0.24 0.00 -1.06 0.00 0.00 33.84 33.39 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 -4.51 6.55 -1.24 -1.95 -3.49 115.58 110.94 2kot h ASN 66 Ca -0.14 -0.01 0.00 0.00 0.71 0.00 0.00 56.30 56.86 2kot h ASN 66 Cb 1.25 0.00 0.00 0.00 0.73 0.00 0.00 38.32 40.30 2kot h ASN 66 CO 0.01 0.01 -0.56 0.00 -1.29 0.00 0.00 177.43 175.60 2kot n GLN 67 N -2.74 -2.13 0.00 6.67 3.00 -1.26 -5.04 117.38 115.87 2kot n GLN 67 Ca 0.04 1.91 0.00 0.00 -0.01 0.00 0.00 57.00 58.95 2kot n GLN 67 Cb 0.49 -4.17 0.00 0.00 0.00 0.00 0.00 30.24 26.56 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 0.16 0.00 0.00 1.08 2.03 -1.26 -5.09 116.55 113.47 2kot n ASP 68 Ca 0.03 0.00 0.00 0.00 0.52 0.00 0.00 54.79 55.34 2kot n ASP 68 Cb 0.12 0.09 0.00 0.00 -0.72 0.00 0.00 41.12 40.61 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 -1.29 0.00 -4.79 1.67 2.88 -1.26 -5.16 113.62 105.66 2kot n SER 69 Ca 0.00 0.00 -0.33 0.00 -1.33 0.00 0.00 58.87 57.21 2kot n SER 69 Cb 0.00 0.00 0.01 0.00 -0.75 0.00 0.00 64.21 63.47 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 3.34 -0.60 -1.46 2.02 -1.26 -3.97 118.70 116.78 2kot s GLU 70 Ca 0.00 1.31 0.04 0.00 0.02 0.00 0.00 54.97 56.34 2kot s GLU 70 Cb 0.00 -2.03 0.15 0.00 0.10 0.00 0.00 34.13 32.35 2kot s GLU 70 CO 0.00 -0.80 0.37 -0.51 0.02 0.00 0.00 175.26 174.34 2kot s LEU 71 N -4.27 4.31 1.03 1.80 1.02 -0.47 -4.90 118.68 117.19 2kot s LEU 71 Ca 0.66 -3.39 -0.11 0.00 0.02 0.00 0.00 54.13 51.31 2kot s LEU 71 Cb -0.18 -1.54 0.21 0.00 0.02 0.00 0.00 46.19 44.70 2kot s LEU 71 CO 0.33 -0.16 1.09 -0.75 0.02 0.00 0.00 176.35 176.88 2kot s LYS 72 N -0.78 0.15 0.46 1.70 2.20 -1.26 -0.77 119.74 121.44 2kot s LYS 72 Ca 0.21 1.24 0.16 0.00 -0.36 0.00 0.00 55.97 57.23 2kot s LYS 72 Cb -0.14 -1.65 1.09 0.00 -1.51 0.00 0.00 37.83 35.62 2kot s LYS 72 CO -0.09 -3.12 2.02 0.74 -0.36 0.00 0.00 175.35 174.54 2kot h PHE 73 N -2.21 0.00 0.00 4.03 0.04 -1.97 0.80 116.94 117.63 2kot h PHE 73 Ca -0.51 0.00 -0.11 0.00 2.80 0.00 0.00 57.97 60.15 2kot h PHE 73 Cb 1.30 0.00 -0.02 0.00 2.20 0.00 0.00 35.95 39.43 2kot h PHE 73 CO 0.40 0.16 -0.52 -0.97 -0.60 0.00 0.00 178.31 176.77 2kot h ASN 74 N 0.00 0.00 0.09 2.17 -0.73 -1.97 0.11 115.58 115.25 2kot h ASN 74 Ca -0.00 0.00 -0.16 0.00 1.87 0.00 0.00 56.30 58.01 2kot h ASN 74 Cb 0.29 0.00 0.01 0.00 0.27 0.00 0.00 38.32 38.89 2kot h ASN 74 CO 0.02 0.52 -0.75 -0.33 -0.37 0.00 0.00 177.43 176.52 2kot h GLU 75 N 0.00 0.20 0.00 6.67 5.08 -1.49 -3.32 114.58 121.72 2kot h GLU 75 Ca -0.01 -0.34 0.00 0.00 -1.00 0.00 0.00 59.36 58.01 2kot h GLU 75 Cb 0.97 0.13 0.00 0.00 0.50 0.00 0.00 28.75 30.35 2kot h GLU 75 CO 0.07 1.16 0.00 -0.92 -1.00 0.00 0.00 179.01 178.32 2kot h TYR 76 N -0.55 0.00 -0.94 4.33 3.20 0.55 -3.21 116.97 120.36 2kot h TYR 76 Ca -0.15 0.00 0.26 0.00 3.14 0.00 0.00 58.73 61.98 2kot h TYR 76 Cb 1.49 0.00 -0.05 0.00 1.54 0.00 0.00 36.73 39.71 2kot h TYR 76 CO 0.20 0.00 0.66 2.35 -1.64 0.00 0.00 178.16 179.72 2kot h TRP 77 N 0.00 0.19 -0.79 -3.82 7.01 -0.88 -0.42 115.95 117.24 2kot h TRP 77 Ca 0.00 0.01 -0.02 0.00 2.11 0.00 0.00 58.89 60.99 2kot h TRP 77 Cb 0.37 -0.06 -0.04 0.00 -2.10 0.00 0.00 29.16 27.34 2kot h TRP 77 CO 0.00 0.04 0.42 0.00 -2.79 0.00 0.00 178.44 176.10 2kot h ARG 78 N 0.13 1.11 0.11 2.65 2.47 -1.80 -2.67 114.38 116.38 2kot h ARG 78 Ca 0.47 -0.14 -0.30 0.00 -1.26 0.00 0.00 59.98 58.75 2kot h ARG 78 Cb 1.62 -0.21 -0.01 0.00 -1.65 0.00 0.00 29.97 29.72 2kot h ARG 78 CO -0.08 0.83 -1.51 1.25 0.56 0.00 0.00 179.97 181.02 2kot h LEU 79 N 1.11 0.37 -1.19 3.04 5.85 -1.38 -3.28 115.31 119.84 2kot h LEU 79 Ca 0.28 -0.51 0.16 0.00 0.84 0.00 0.00 57.88 58.64 2kot h LEU 79 Cb 0.05 -0.12 -0.08 0.00 0.37 0.00 0.00 40.66 40.88 2kot h LEU 79 CO -0.04 1.42 0.60 0.40 -0.34 0.00 0.00 178.44 180.48 2kot h ILE 80 N 0.06 0.80 -0.41 4.05 1.08 -1.19 0.78 117.51 122.69 2kot h ILE 80 Ca -0.23 -0.25 -0.11 0.00 -0.39 0.00 0.00 64.86 63.87 2kot h ILE 80 Cb 2.01 -0.00 -0.01 0.00 -3.07 0.00 0.00 36.82 35.74 2kot h ILE 80 CO 0.16 0.14 -0.17 1.23 -0.69 0.00 0.00 178.15 178.82 2kot h GLY 81 N 0.74 0.91 2.00 5.37 0.00 -1.60 -2.99 103.07 107.51 2kot h GLY 81 Ca 0.49 -0.80 -0.03 0.00 0.00 0.00 0.00 47.33 46.99 2kot h GLY 81 CO -0.25 0.73 -0.14 0.83 0.00 0.00 0.00 176.54 177.70 2kot h GLU 82 N 0.66 0.00 0.15 4.80 4.39 -0.99 0.14 114.58 123.73 2kot h GLU 82 Ca 0.10 0.00 -0.01 0.00 0.34 0.00 0.00 59.36 59.79 2kot h GLU 82 Cb 0.72 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.37 2kot h GLU 82 CO 0.05 0.14 -0.07 -0.07 -1.16 0.00 0.00 179.01 177.90 2kot h LEU 83 N 0.00 -0.17 -0.04 1.33 4.07 -0.89 0.55 115.31 120.17 2kot h LEU 83 Ca -0.00 -0.25 0.00 0.00 0.08 0.00 0.00 57.88 57.71 2kot h LEU 83 Cb 0.27 0.04 0.00 0.00 1.08 0.00 0.00 40.66 42.06 2kot h LEU 83 CO 0.02 0.17 0.00 0.00 -1.08 0.00 0.00 178.44 177.55 2kot n ALA 84 N -2.36 2.24 -0.04 1.53 0.00 -1.10 -3.23 120.51 117.55 2kot n ALA 84 Ca -0.09 -0.05 -0.20 0.00 0.00 0.00 0.00 53.44 53.11 2kot n ALA 84 Cb 0.22 -1.46 -0.13 0.00 0.00 0.00 0.00 19.45 18.08 2kot n ALA 84 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 177.50 178.67 2kot n LYS 85 N -1.95 0.72 -1.01 0.00 4.81 0.48 -4.34 118.16 116.87 2kot n LYS 85 Ca 0.06 0.23 -0.20 0.00 -0.87 0.00 0.00 58.31 57.53 2kot n LYS 85 Cb 0.38 -1.66 0.14 0.00 0.02 0.00 0.00 35.03 33.91 2kot n LYS 85 CO 0.00 0.00 0.00 0.39 1.17 0.00 0.00 177.40 178.96 2kot n GLU 86 N -3.38 2.03 -0.11 1.64 -0.58 0.18 -3.94 120.64 116.48 2kot n GLU 86 Ca -0.35 -2.46 -0.24 0.00 -0.42 0.00 0.00 57.16 53.70 2kot n GLU 86 Cb 1.03 -1.96 -0.11 0.00 -0.57 0.00 0.00 31.44 29.83 2kot n GLU 86 CO 0.00 0.00 0.00 1.51 -0.48 0.00 0.00 177.13 178.16 2kot n ILE 87 N -0.83 1.55 -0.11 -3.67 0.00 -1.20 -4.26 119.36 110.84 2kot n ILE 87 Ca 0.49 -0.45 -0.14 0.00 0.00 0.00 0.00 62.75 62.65 2kot n ILE 87 Cb 1.43 -1.71 -0.12 0.00 0.00 0.00 0.00 39.64 39.23 2kot n ILE 87 CO 0.00 0.00 0.00 -2.11 0.00 0.00 0.00 176.55 174.44 2kot n ARG 88 N -3.81 0.72 -2.97 9.51 0.00 -1.26 -4.73 116.66 114.12 2kot n ARG 88 Ca -0.46 0.09 -0.23 0.00 -0.00 0.00 0.00 57.85 57.25 2kot n ARG 88 Cb 0.92 -1.48 -0.03 0.00 -0.00 0.00 0.00 32.46 31.87 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 -3.02 2.37 -0.02 2.89 2.85 -1.25 -4.82 118.16 117.16 2kot n LYS 89 Ca -0.38 -4.24 -0.05 0.00 -1.05 0.00 0.00 58.31 52.59 2kot n LYS 89 Cb 1.01 -2.00 0.16 0.00 -0.65 0.00 0.00 35.03 33.54 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 2.95 0.57 -2.22 -1.58 -0.00 -1.77 -3.35 116.57 111.17 2kot h LYS 90 Ca 0.12 -0.23 -0.58 0.00 -0.00 0.00 0.00 60.65 59.96 2kot h LYS 90 Cb 0.74 -0.03 -0.40 0.00 -0.00 0.00 0.00 32.23 32.55 2kot h LYS 90 CO 0.70 0.78 -0.94 1.63 -0.00 0.00 0.00 179.45 181.62 2kot n LYS 91 N -4.10 0.99 -0.07 0.07 5.02 -1.26 -4.98 118.16 113.83 2kot n LYS 91 Ca -0.00 -3.58 0.05 0.00 -2.02 0.00 0.00 58.31 52.76 2kot n LYS 91 Cb 0.43 -1.61 0.40 0.00 -0.02 0.00 0.00 35.03 34.23 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 4.57 0.55 -0.06 4.39 3.04 -1.70 -0.29 116.42 126.93 2kot h ASP 92 Ca 0.15 -0.01 -0.23 0.00 -3.24 0.00 0.00 57.03 53.71 2kot h ASP 92 Cb 0.84 -0.13 0.01 0.00 -1.04 0.00 0.00 39.33 39.01 2kot h ASP 92 CO 0.53 0.38 -0.82 0.25 -2.04 0.00 0.00 179.24 177.54 2kot h LEU 93 N 0.64 0.87 0.03 0.15 5.85 -1.95 -3.38 115.31 117.52 2kot h LEU 93 Ca 0.21 -0.59 -0.00 0.00 0.84 0.00 0.00 57.88 58.33 2kot h LEU 93 Cb 0.04 -0.26 0.00 0.00 0.37 0.00 0.00 40.66 40.81 2kot h LEU 93 CO -0.05 1.39 -0.01 0.50 -0.34 0.00 0.00 178.44 179.92 2kot h LYS 94 N 0.48 -0.04 -6.86 1.25 1.63 -1.94 -3.47 116.57 107.63 2kot h LYS 94 Ca -0.06 0.00 -0.69 0.00 -0.85 0.00 0.00 60.65 59.05 2kot h LYS 94 Cb 1.45 0.01 -0.23 0.00 -0.60 0.00 0.00 32.23 32.86 2kot h LYS 94 CO 0.16 0.34 -0.87 0.96 -3.45 0.00 0.00 179.45 176.59 2kot s ILE 95 N -2.00 2.22 -0.28 2.00 -4.36 -0.14 -5.07 121.20 113.58 2kot s ILE 95 Ca -0.08 -1.68 0.21 0.00 -0.26 0.00 0.00 60.65 58.84 2kot s ILE 95 Cb -0.01 -1.96 0.49 0.00 1.25 0.00 0.00 42.46 42.24 2kot s ILE 95 CO 0.28 0.14 1.07 -2.11 0.24 0.00 0.00 174.94 174.57 2kot n ARG 96 N 1.09 1.55 -3.46 0.37 1.85 -1.26 -3.96 116.66 112.83 2kot n ARG 96 Ca -0.18 -3.39 0.01 0.00 -1.00 0.00 0.00 57.85 53.29 2kot n ARG 96 Cb 0.53 -1.46 -0.04 0.00 -1.05 0.00 0.00 32.46 30.44 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 -3.52 0.35 0.00 2.89 -2.85 -1.26 -5.19 119.74 110.16 2kot s LYS 97 Ca 0.27 0.83 0.00 0.00 -1.00 0.00 0.00 55.97 56.07 2kot s LYS 97 Cb 0.36 0.46 0.00 0.00 -2.06 0.00 0.00 37.83 36.59 2kot s LYS 97 CO -0.02 -0.11 0.00 1.17 0.10 0.00 0.00 175.35 176.49