#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 -0.39 -0.50 3.17 0.00 -1.26 -5.13 121.76 117.65 2kot s ALA 2 Ca 0.00 -0.17 -0.24 0.00 0.00 0.00 0.00 51.96 51.55 2kot s ALA 2 Cb 0.00 0.20 0.03 0.00 0.00 0.00 0.00 23.12 23.35 2kot s ALA 2 CO 0.00 -0.30 0.90 0.00 0.00 0.00 0.00 175.76 176.36 2kot s ALA 3 N -2.04 3.22 0.02 0.00 0.00 -1.26 -5.04 121.76 116.66 2kot s ALA 3 Ca -0.09 -1.05 0.06 0.00 0.00 0.00 0.00 51.96 50.87 2kot s ALA 3 Cb -0.04 -3.64 -0.02 0.00 0.00 0.00 0.00 23.12 19.42 2kot s ALA 3 CO -0.01 -2.17 -0.16 -2.00 0.00 0.00 0.00 175.76 171.41 2kot s GLU 4 N 3.71 1.16 0.33 0.00 2.12 -1.26 -4.90 118.70 119.87 2kot s GLU 4 Ca 0.32 -0.75 -0.23 0.00 0.36 0.00 0.00 54.97 54.67 2kot s GLU 4 Cb -0.12 -1.19 -0.10 0.00 0.26 0.00 0.00 34.13 32.99 2kot s GLU 4 CO 0.22 0.31 0.90 -1.25 -0.54 0.00 0.00 175.26 174.90 2kot s PRO 5 N -0.91 4.43 0.24 4.30 0.04 -1.26 -4.93 135.00 136.90 2kot s PRO 5 Ca 0.05 1.18 0.00 0.00 0.04 0.00 0.00 61.00 62.27 2kot s PRO 5 Cb -0.08 -2.67 0.00 0.00 0.04 0.00 0.00 34.50 31.80 2kot s PRO 5 CO 0.01 0.23 0.00 1.28 0.04 0.00 0.00 177.00 178.56 2kot n LEU 6 N 0.29 -0.13 -4.57 -3.56 4.77 -1.26 -5.04 117.00 107.50 2kot n LEU 6 Ca 0.02 0.40 -0.25 0.00 -0.03 0.00 0.00 56.01 56.16 2kot n LEU 6 Cb 0.51 0.33 -0.09 0.00 -2.33 0.00 0.00 43.42 41.84 2kot n LEU 6 CO 0.42 -0.74 -0.36 -0.89 -1.33 0.00 0.00 177.39 174.49 2kot s THR 7 N -1.80 2.55 0.15 -5.08 2.01 -1.26 -4.98 115.64 107.22 2kot s THR 7 Ca 0.00 -2.12 -0.18 0.00 0.31 0.00 0.00 61.69 59.70 2kot s THR 7 Cb 0.00 -2.66 0.02 0.00 0.01 0.00 0.00 72.50 69.87 2kot s THR 7 CO 0.00 -0.25 1.70 -0.08 -0.69 0.00 0.00 174.62 175.30 2kot h GLU 8 N 1.97 0.05 -0.07 4.92 4.81 -2.01 0.22 114.58 124.46 2kot h GLU 8 Ca -0.42 -0.00 -0.22 0.00 -0.13 0.00 0.00 59.36 58.59 2kot h GLU 8 Cb 1.25 -0.01 0.01 0.00 0.63 0.00 0.00 28.75 30.63 2kot h GLU 8 CO 0.66 0.03 -0.84 -0.07 -0.73 0.00 0.00 179.01 178.06 2kot h LEU 9 N 0.05 0.72 -0.92 1.64 3.38 -2.01 -2.91 115.31 115.26 2kot h LEU 9 Ca 0.15 -0.51 -0.05 0.00 0.09 0.00 0.00 57.88 57.56 2kot h LEU 9 Cb 0.21 -0.21 -0.03 0.00 0.09 0.00 0.00 40.66 40.71 2kot h LEU 9 CO -0.27 1.29 0.20 -0.33 0.09 0.00 0.00 178.44 179.42 2kot h GLU 10 N 0.37 0.99 -0.32 1.13 5.08 -1.92 -2.89 114.58 117.02 2kot h GLU 10 Ca -0.06 -0.20 -0.10 0.00 -1.00 0.00 0.00 59.36 58.00 2kot h GLU 10 Cb 1.46 -0.15 -0.01 0.00 0.50 0.00 0.00 28.75 30.54 2kot h GLU 10 CO 0.16 0.85 -0.20 1.49 -1.00 0.00 0.00 179.01 180.31 2kot h GLU 11 N 0.96 0.61 0.35 2.33 4.81 -0.58 -2.13 114.58 120.92 2kot h GLU 11 Ca 0.21 -0.22 -0.00 0.00 -0.13 0.00 0.00 59.36 59.22 2kot h GLU 11 Cb 0.28 -0.04 -0.02 0.00 0.63 0.00 0.00 28.75 29.59 2kot h GLU 11 CO -0.01 0.77 -0.38 0.77 -0.73 0.00 0.00 179.01 179.44 2kot h SER 12 N 0.54 -1.03 1.08 1.04 0.02 -1.30 0.25 113.55 114.15 2kot h SER 12 Ca 0.08 0.09 -0.02 0.00 -0.84 0.00 0.00 61.79 61.11 2kot h SER 12 Cb 0.65 0.35 -0.00 0.00 0.14 0.00 0.00 62.40 63.54 2kot h SER 12 CO 0.05 -0.51 -0.09 0.16 -1.14 0.00 0.00 176.83 175.29 2kot h ILE 13 N -0.76 0.22 0.16 3.27 -0.00 -1.60 -3.18 117.51 115.63 2kot h ILE 13 Ca -0.02 -0.81 -0.29 0.00 -0.00 0.00 0.00 64.86 63.74 2kot h ILE 13 Cb 0.69 1.66 0.01 0.00 -0.00 0.00 0.00 36.82 39.18 2kot h ILE 13 CO -0.08 0.09 -1.32 -0.08 -0.00 0.00 0.00 178.15 176.76 2kot h GLU 14 N 0.00 0.34 -0.26 0.16 4.22 -0.96 -3.33 114.58 114.75 2kot h GLU 14 Ca -0.00 -0.58 -0.06 0.00 0.08 0.00 0.00 59.36 58.80 2kot h GLU 14 Cb 0.66 0.22 -0.02 0.00 0.50 0.00 0.00 28.75 30.11 2kot h GLU 14 CO 0.01 1.28 -0.09 1.15 -2.18 0.00 0.00 179.01 179.18 2kot h THR 15 N 0.09 1.20 -0.37 0.32 2.02 -0.50 -2.47 112.91 113.21 2kot h THR 15 Ca -0.17 -0.87 -0.01 0.00 0.77 0.00 0.00 66.41 66.12 2kot h THR 15 Cb 2.03 1.10 -0.02 0.00 -1.74 0.00 0.00 68.15 69.52 2kot h THR 15 CO 0.22 0.28 0.17 0.58 0.37 0.00 0.00 175.52 177.14 2kot h VAL 16 N 0.40 1.13 0.11 3.16 2.07 -1.66 -1.68 116.25 119.77 2kot h VAL 16 Ca 0.08 -0.39 -0.15 0.00 0.82 0.00 0.00 66.70 67.06 2kot h VAL 16 Cb 0.40 0.68 0.01 0.00 -1.52 0.00 0.00 31.29 30.86 2kot h VAL 16 CO 0.02 0.16 -0.67 0.58 0.02 0.00 0.00 177.57 177.68 2kot h VAL 17 N 0.51 1.54 -0.71 2.57 2.07 -1.63 -3.30 116.25 117.30 2kot h VAL 17 Ca 0.13 -2.48 -0.03 0.00 0.82 0.00 0.00 66.70 65.14 2kot h VAL 17 Cb 0.07 3.21 -0.03 0.00 -1.52 0.00 0.00 31.29 33.02 2kot h VAL 17 CO -0.02 0.69 0.31 0.71 0.02 0.00 0.00 177.57 179.28 2kot h THR 18 N -0.52 1.23 -0.67 2.57 1.35 -1.35 -1.51 112.91 114.00 2kot h THR 18 Ca -0.12 -0.69 -0.03 0.00 -0.55 0.00 0.00 66.41 65.02 2kot h THR 18 Cb 1.50 0.36 -0.03 0.00 -1.73 0.00 0.00 68.15 68.24 2kot h THR 18 CO 0.11 0.28 0.32 0.74 -0.25 0.00 0.00 175.52 176.72 2kot h THR 19 N 1.01 1.23 -1.09 6.82 2.02 -1.46 -3.12 112.91 118.32 2kot h THR 19 Ca 0.24 -0.65 -0.62 0.00 0.77 0.00 0.00 66.41 66.16 2kot h THR 19 Cb 0.14 0.41 -0.37 0.00 -1.74 0.00 0.00 68.15 66.59 2kot h THR 19 CO -0.03 0.27 -0.13 0.33 0.37 0.00 0.00 175.52 176.33 2kot n PHE 20 N -4.45 3.03 -0.03 3.16 7.35 -1.13 -4.66 117.46 120.72 2kot n PHE 20 Ca 0.05 -2.61 -0.21 0.00 -0.76 0.00 0.00 57.45 53.92 2kot n PHE 20 Cb 0.13 -0.70 -0.13 0.00 0.35 0.00 0.00 39.48 39.14 2kot n PHE 20 CO 0.00 0.00 0.00 0.34 -0.76 0.00 0.00 176.76 176.34 2kot n PHE 21 N -0.71 1.01 -0.00 -5.13 7.35 -0.58 -3.34 117.46 116.06 2kot n PHE 21 Ca 0.49 0.24 0.02 0.00 -0.76 0.00 0.00 57.45 57.45 2kot n PHE 21 Cb 0.75 -1.13 0.37 0.00 0.35 0.00 0.00 39.48 39.82 2kot n PHE 21 CO 0.00 0.00 0.00 1.15 -0.76 0.00 0.00 176.76 177.15 2kot h THR 22 N -0.13 1.15 0.17 -2.13 2.02 -1.83 -2.37 112.91 109.80 2kot h THR 22 Ca -0.45 -0.46 -0.30 0.00 0.77 0.00 0.00 66.41 65.97 2kot h THR 22 Cb 1.90 0.70 0.02 0.00 -1.74 0.00 0.00 68.15 69.04 2kot h THR 22 CO 0.00 0.18 -1.32 -0.26 0.37 0.00 0.00 175.52 174.49 2kot h PHE 23 N 0.53 0.83 -0.02 3.16 0.04 -1.90 -3.33 116.94 116.25 2kot h PHE 23 Ca 0.13 -0.57 -0.04 0.00 2.80 0.00 0.00 57.97 60.28 2kot h PHE 23 Cb 0.11 -0.05 -0.01 0.00 2.20 0.00 0.00 35.95 38.21 2kot h PHE 23 CO 0.00 1.43 -0.20 0.00 -0.60 0.00 0.00 178.31 178.95 2kot h ALA 24 N 0.35 1.63 0.00 2.45 0.00 -1.50 -2.40 119.26 119.79 2kot h ALA 24 Ca -0.19 -0.19 0.00 0.00 0.00 0.00 0.00 54.91 54.52 2kot h ALA 24 Cb 2.01 -0.04 0.00 0.00 0.00 0.00 0.00 17.79 19.76 2kot h ALA 24 CO 0.24 0.28 0.00 2.89 0.00 0.00 0.00 179.25 182.66 2kot n ARG 25 N -4.29 0.10 -0.09 0.00 1.85 -0.92 -3.84 116.66 109.49 2kot n ARG 25 Ca -0.02 0.10 -0.10 0.00 -1.00 0.00 0.00 57.85 56.82 2kot n ARG 25 Cb 0.27 -1.62 -0.03 0.00 -1.05 0.00 0.00 32.46 30.02 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 0.42 0.00 2.89 4.15 -1.54 -3.45 115.11 117.58 2kot h GLN 26 Ca 0.00 -0.10 -0.47 0.00 0.77 0.00 0.00 58.65 58.85 2kot h GLN 26 Cb 0.58 -0.06 0.08 0.00 0.21 0.00 0.00 27.48 28.29 2kot h GLN 26 CO 0.00 0.50 0.10 0.39 -1.93 0.00 0.00 178.83 177.89 2kot n GLU 27 N -4.71 -0.07 -1.61 1.69 -0.58 -1.25 -5.04 120.64 109.06 2kot n GLU 27 Ca -0.03 -2.80 -0.45 0.00 -0.42 0.00 0.00 57.16 53.46 2kot n GLU 27 Cb 0.17 -0.64 -0.02 0.00 -0.57 0.00 0.00 31.44 30.38 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 -2.76 -0.00 1.07 0.62 0.00 -1.26 -4.72 105.19 98.14 2kot n GLY 28 Ca 0.17 0.35 0.00 0.00 0.00 0.00 0.00 46.02 46.54 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 0.88 -3.06 0.03 1.61 1.74 -1.26 -4.60 116.66 111.99 2kot n ARG 29 Ca 0.09 2.27 -0.15 0.00 -0.77 0.00 0.00 57.85 59.29 2kot n ARG 29 Cb 0.32 -2.54 -0.05 0.00 -1.02 0.00 0.00 32.46 29.18 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 1.28 0.59 -1.55 5.56 1.79 -1.84 -3.28 116.57 119.11 2kot h LYS 30 Ca 0.00 -0.54 -0.66 0.00 -2.18 0.00 0.00 60.65 57.27 2kot h LYS 30 Cb 0.00 0.13 -0.25 0.00 -1.58 0.00 0.00 32.23 30.53 2kot h LYS 30 CO 0.00 1.16 0.85 -0.25 -1.08 0.00 0.00 179.45 180.14 2kot n ASP 31 N -3.85 7.39 -3.79 0.86 8.00 -1.26 -4.49 116.55 119.40 2kot n ASP 31 Ca -0.07 -3.67 -0.13 0.00 0.71 0.00 0.00 54.79 51.63 2kot n ASP 31 Cb 0.79 -1.05 -0.11 0.00 -0.02 0.00 0.00 41.12 40.72 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 -1.10 -0.24 0.26 -2.24 0.15 -1.24 -2.23 113.70 107.07 2kot s SER 32 Ca 0.56 0.43 0.06 0.00 0.70 0.00 0.00 55.95 57.70 2kot s SER 32 Cb 0.44 0.48 -0.03 0.00 -1.71 0.00 0.00 66.02 65.20 2kot s SER 32 CO -0.19 -0.12 0.32 -0.76 1.20 0.00 0.00 173.24 173.69 2kot s LEU 33 N -0.04 4.10 0.34 3.45 1.02 0.70 -4.62 118.68 123.63 2kot s LEU 33 Ca -0.02 -0.08 0.03 0.00 0.02 0.00 0.00 54.13 54.09 2kot s LEU 33 Cb -0.02 -2.67 -0.02 0.00 0.02 0.00 0.00 46.19 43.50 2kot s LEU 33 CO 0.01 -0.12 0.51 -0.55 0.02 0.00 0.00 176.35 176.22 2kot s SER 34 N -3.96 6.09 0.37 2.29 0.15 -1.26 -1.08 113.70 116.30 2kot s SER 34 Ca 0.35 0.14 0.10 0.00 0.70 0.00 0.00 55.95 57.24 2kot s SER 34 Cb -0.09 -1.64 0.72 0.00 -1.71 0.00 0.00 66.02 63.31 2kot s SER 34 CO 0.28 -0.38 1.86 1.62 1.20 0.00 0.00 173.24 177.81 2kot h VAL 35 N 0.80 1.22 0.01 4.45 3.04 -1.98 -2.24 116.25 121.56 2kot h VAL 35 Ca -0.48 -1.05 -0.31 0.00 -1.01 0.00 0.00 66.70 63.85 2kot h VAL 35 Cb 1.24 1.45 -0.05 0.00 -2.01 0.00 0.00 31.29 31.91 2kot h VAL 35 CO 0.58 0.31 -1.84 -3.20 -1.01 0.00 0.00 177.57 172.41 2kot n ASN 36 N -4.18 0.82 -0.02 3.17 5.15 -1.26 -3.85 115.26 115.08 2kot n ASN 36 Ca -0.01 0.33 -0.08 0.00 -0.60 0.00 0.00 54.58 54.22 2kot n ASN 36 Cb 0.34 0.05 0.09 0.00 -0.53 0.00 0.00 39.78 39.73 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 0.62 -0.25 1.20 5.08 -1.94 -2.19 114.58 117.11 2kot h GLU 37 Ca -0.34 -0.32 -0.18 0.00 -1.00 0.00 0.00 59.36 57.53 2kot h GLU 37 Cb 2.05 0.01 -0.00 0.00 0.50 0.00 0.00 28.75 31.30 2kot h GLU 37 CO 0.07 0.91 -0.55 0.27 -1.00 0.00 0.00 179.01 178.71 2kot h PHE 38 N 0.51 0.93 -0.75 4.33 -5.15 -1.59 -2.36 116.94 112.86 2kot h PHE 38 Ca 0.04 -0.33 -0.06 0.00 -0.20 0.00 0.00 57.97 57.42 2kot h PHE 38 Cb 0.91 -0.18 -0.03 0.00 0.22 0.00 0.00 35.95 36.88 2kot h PHE 38 CO 0.04 1.12 0.23 -0.22 -2.00 0.00 0.00 178.31 177.49 2kot h LYS 39 N 0.57 1.17 -0.07 6.09 3.64 -1.65 -2.15 116.57 124.17 2kot h LYS 39 Ca 0.01 -0.25 -0.11 0.00 -1.27 0.00 0.00 60.65 59.03 2kot h LYS 39 Cb 1.13 -0.17 -0.01 0.00 -0.41 0.00 0.00 32.23 32.77 2kot h LYS 39 CO 0.11 0.99 -0.44 0.93 -2.27 0.00 0.00 179.45 178.78 2kot h GLU 40 N 1.12 0.15 -0.08 1.90 5.08 -1.38 -2.27 114.58 119.11 2kot h GLU 40 Ca 0.24 -0.08 -0.12 0.00 -1.00 0.00 0.00 59.36 58.41 2kot h GLU 40 Cb 0.31 -0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.55 2kot h GLU 40 CO -0.01 0.57 -0.48 1.25 -1.00 0.00 0.00 179.01 179.34 2kot h LEU 41 N 0.13 0.22 0.00 1.33 5.85 -1.02 -2.92 115.31 118.89 2kot h LEU 41 Ca 0.01 -0.10 -0.14 0.00 0.84 0.00 0.00 57.88 58.48 2kot h LEU 41 Cb 0.83 -0.06 -0.02 0.00 0.37 0.00 0.00 40.66 41.78 2kot h LEU 41 CO 0.06 0.67 -0.85 0.58 -0.34 0.00 0.00 178.44 178.57 2kot h VAL 42 N 0.16 0.91 -0.73 1.05 2.07 -1.26 0.48 116.25 118.94 2kot h VAL 42 Ca 0.01 -2.37 -0.43 0.00 0.82 0.00 0.00 66.70 64.73 2kot h VAL 42 Cb 0.91 2.40 -0.24 0.00 -1.52 0.00 0.00 31.29 32.84 2kot h VAL 42 CO 0.07 0.52 0.26 0.41 0.02 0.00 0.00 177.57 178.85 2kot n THR 43 N -3.16 2.97 0.21 2.57 -1.04 -0.87 -2.13 114.28 112.84 2kot n THR 43 Ca -0.02 -2.69 0.00 0.00 -2.04 0.00 0.00 64.05 59.31 2kot n THR 43 Cb 0.80 -0.62 0.00 0.00 -1.82 0.00 0.00 70.33 68.70 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 -1.05 0.00 -0.00 -2.82 7.27 -1.11 -4.95 117.38 114.72 2kot n GLN 44 Ca 0.49 0.00 0.08 0.00 0.07 0.00 0.00 57.00 57.64 2kot n GLN 44 Cb 1.16 0.00 -0.10 0.00 2.41 0.00 0.00 30.24 33.71 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 -3.37 1.24 -2.65 3.69 7.27 -1.12 -4.66 117.38 117.78 2kot n GLN 45 Ca 0.00 -0.04 -0.08 0.00 0.07 0.00 0.00 57.00 56.95 2kot n GLN 45 Cb 0.00 -1.32 0.03 0.00 2.41 0.00 0.00 30.24 31.37 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 -1.57 2.16 0.06 1.69 7.94 0.14 -4.92 117.00 122.49 2kot n LEU 46 Ca 0.02 -3.66 -0.05 0.00 -1.11 0.00 0.00 56.01 51.20 2kot n LEU 46 Cb 0.31 0.29 -0.09 0.00 0.53 0.00 0.00 43.42 44.45 2kot n LEU 46 CO 0.34 1.45 0.04 1.55 -1.11 0.00 0.00 177.39 179.67 2kot h PRO 47 N 2.71 0.00 0.00 1.96 0.13 -1.67 -3.34 132.00 131.78 2kot h PRO 47 Ca -0.03 0.00 -0.13 0.00 -0.87 0.00 0.00 66.00 64.97 2kot h PRO 47 Cb 1.23 0.00 -0.02 0.00 0.13 0.00 0.00 31.00 32.34 2kot h PRO 47 CO 0.42 0.74 -0.60 0.45 -0.23 0.00 0.00 178.00 178.78 2kot h HIS 48 N 0.00 0.00 0.31 1.56 3.86 -1.91 -3.36 115.15 115.60 2kot h HIS 48 Ca -0.08 0.00 -0.02 0.00 -1.16 0.00 0.00 60.37 59.12 2kot h HIS 48 Cb 1.73 0.00 0.00 0.00 1.06 0.00 0.00 27.41 30.20 2kot h HIS 48 CO 0.00 0.60 -0.15 1.25 0.86 0.00 0.00 177.93 180.49 2kot h LEU 49 N 0.00 -0.35 -8.69 2.43 5.85 -1.95 -3.42 115.31 109.18 2kot h LEU 49 Ca -0.01 0.01 -0.60 0.00 0.84 0.00 0.00 57.88 58.12 2kot h LEU 49 Cb 1.28 0.09 -0.11 0.00 0.37 0.00 0.00 40.66 42.29 2kot h LEU 49 CO 0.08 -0.04 0.54 -0.76 -0.34 0.00 0.00 178.44 177.92 2kot s LEU 50 N -7.76 4.04 0.47 2.25 1.43 -1.25 -4.70 118.68 113.17 2kot s LEU 50 Ca -0.06 0.16 0.13 0.00 -1.03 0.00 0.00 54.13 53.33 2kot s LEU 50 Cb 0.01 -3.16 1.11 0.00 0.03 0.00 0.00 46.19 44.17 2kot s LEU 50 CO 0.18 -0.99 2.09 0.07 0.23 0.00 0.00 176.35 177.94 2kot h LYS 51 N 8.95 0.23 -5.01 1.70 -0.00 -1.81 -3.35 116.57 117.28 2kot h LYS 51 Ca -0.24 -0.01 -0.69 0.00 -0.00 0.00 0.00 60.65 59.71 2kot h LYS 51 Cb 1.08 -0.05 -0.18 0.00 -0.00 0.00 0.00 32.23 33.08 2kot h LYS 51 CO 1.00 0.15 0.71 0.34 -0.00 0.00 0.00 179.45 181.66 2kot s ASP 52 N -6.79 6.54 0.18 7.07 -1.08 -1.26 -4.84 116.67 116.48 2kot s ASP 52 Ca -0.06 -1.88 0.23 0.00 -0.52 0.00 0.00 52.55 50.32 2kot s ASP 52 Cb 0.18 -2.39 0.13 0.00 -1.46 0.00 0.00 42.92 39.38 2kot s ASP 52 CO 0.70 -1.10 1.16 -0.37 0.52 0.00 0.00 175.17 176.08 2kot h VAL 53 N 5.81 0.00 0.00 1.11 -1.51 -1.90 -3.43 116.25 116.34 2kot h VAL 53 Ca 0.06 -0.81 0.00 0.00 -1.23 0.00 0.00 66.70 64.72 2kot h VAL 53 Cb 1.04 1.35 0.00 0.00 -2.13 0.00 0.00 31.29 31.54 2kot h VAL 53 CO 1.10 0.00 -0.85 0.61 -1.23 0.00 0.00 177.57 177.20 2kot n GLY 54 N 1.24 -0.48 3.52 5.19 0.00 -1.26 -4.76 105.19 108.63 2kot n GLY 54 Ca 0.01 -0.28 -0.42 0.00 0.00 0.00 0.00 46.02 45.33 2kot n GLY 54 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 2kot s SER 55 N -5.84 6.59 -0.34 1.61 0.15 -1.26 -4.82 113.70 109.79 2kot s SER 55 Ca -0.25 -1.80 0.08 0.00 0.70 0.00 0.00 55.95 54.69 2kot s SER 55 Cb 0.03 -2.51 0.61 0.00 -1.71 0.00 0.00 66.02 62.45 2kot s SER 55 CO 0.36 -1.30 1.69 0.18 1.20 0.00 0.00 173.24 175.38 2kot n LEU 56 N 7.91 5.42 0.20 3.45 7.99 -1.26 -4.61 117.00 136.10 2kot n LEU 56 Ca 0.31 -3.54 0.06 0.00 -0.01 0.00 0.00 56.01 52.83 2kot n LEU 56 Cb 0.50 -0.72 0.38 0.00 -0.11 0.00 0.00 43.42 43.46 2kot n LEU 56 CO 0.61 1.05 0.72 -2.24 -1.51 0.00 0.00 177.39 176.02 2kot h ASP 57 N 1.40 0.00 0.03 -1.43 3.04 -1.99 0.35 116.42 117.82 2kot h ASP 57 Ca 0.36 0.00 -0.16 0.00 -3.24 0.00 0.00 57.03 53.99 2kot h ASP 57 Cb 2.21 0.00 -0.01 0.00 -1.04 0.00 0.00 39.33 40.49 2kot h ASP 57 CO 0.70 0.34 -0.54 -0.08 -2.04 0.00 0.00 179.24 177.62 2kot h GLU 58 N 0.00 0.55 0.00 4.15 4.81 -2.02 -3.20 114.58 118.86 2kot h GLU 58 Ca -0.00 -0.34 -0.09 0.00 -0.13 0.00 0.00 59.36 58.80 2kot h GLU 58 Cb 0.82 0.04 -0.02 0.00 0.63 0.00 0.00 28.75 30.22 2kot h GLU 58 CO 0.04 0.95 -1.59 1.63 -0.73 0.00 0.00 179.01 179.31 2kot n LYS 59 N -3.96 0.64 -0.16 1.92 4.01 -1.16 -3.86 118.16 115.58 2kot n LYS 59 Ca -0.03 0.03 -0.09 0.00 -0.51 0.00 0.00 58.31 57.71 2kot n LYS 59 Cb 0.60 -1.69 0.00 0.00 -0.51 0.00 0.00 35.03 33.43 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 0.78 -0.19 1.97 4.05 -0.99 0.95 114.93 121.50 2kot h MET 60 Ca -0.11 -0.21 -0.13 0.00 -0.28 0.00 0.00 59.70 58.97 2kot h MET 60 Cb 1.31 -0.09 -0.01 0.00 -0.80 0.00 0.00 31.60 32.01 2kot h MET 60 CO 0.02 0.79 -0.45 0.87 0.23 0.00 0.00 176.91 178.38 2kot h LYS 61 N 0.65 0.47 -0.26 0.39 1.79 -1.74 -2.02 116.57 115.84 2kot h LYS 61 Ca 0.14 -0.25 -0.13 0.00 -2.18 0.00 0.00 60.65 58.23 2kot h LYS 61 Cb 0.40 0.01 -0.01 0.00 -1.58 0.00 0.00 32.23 31.05 2kot h LYS 61 CO 0.01 0.82 -0.39 0.77 -1.08 0.00 0.00 179.45 179.58 2kot h SER 62 N 0.38 0.64 0.57 0.86 0.02 -1.63 -3.32 113.55 111.07 2kot h SER 62 Ca 0.03 -0.28 -0.03 0.00 -0.84 0.00 0.00 61.79 60.67 2kot h SER 62 Cb 0.93 -0.18 0.01 0.00 0.14 0.00 0.00 62.40 63.30 2kot h SER 62 CO 0.08 0.96 -0.27 -0.07 -1.14 0.00 0.00 176.83 176.38 2kot h LEU 63 N 0.50 -0.65 -7.87 5.07 3.38 -0.68 -3.38 115.31 111.68 2kot h LEU 63 Ca 0.04 0.02 -0.68 0.00 0.09 0.00 0.00 57.88 57.35 2kot h LEU 63 Cb 0.90 0.17 -0.12 0.00 0.09 0.00 0.00 40.66 41.70 2kot h LEU 63 CO 0.08 -0.33 1.75 -0.62 0.09 0.00 0.00 178.44 179.41 2kot s ASP 64 N -4.14 6.83 -0.09 -0.43 2.15 -0.77 -4.52 116.67 115.70 2kot s ASP 64 Ca -0.11 -2.41 0.18 0.00 0.43 0.00 0.00 52.55 50.64 2kot s ASP 64 Cb 0.01 -2.51 -0.24 0.00 -0.30 0.00 0.00 42.92 39.88 2kot s ASP 64 CO 0.33 -1.10 0.38 0.55 -0.17 0.00 0.00 175.17 175.17 2kot n VAL 65 N 5.91 1.04 0.09 1.11 3.14 -1.26 -4.40 118.33 123.96 2kot n VAL 65 Ca 0.41 -0.73 -0.11 0.00 -2.96 0.00 0.00 64.34 60.94 2kot n VAL 65 Cb 0.46 -0.46 -0.07 0.00 -1.06 0.00 0.00 33.84 32.71 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 0.00 0.31 -4.36 6.55 -1.24 -1.95 -3.49 115.58 111.41 2kot h ASN 66 Ca -0.31 -0.28 -0.15 0.00 0.71 0.00 0.00 56.30 56.26 2kot h ASN 66 Cb 1.79 -0.10 0.11 0.00 0.73 0.00 0.00 38.32 40.86 2kot h ASN 66 CO 0.03 1.14 -0.48 0.00 -1.29 0.00 0.00 177.43 176.83 2kot n GLN 67 N -3.59 -1.55 -0.14 6.67 6.02 -1.26 -5.00 117.38 118.52 2kot n GLN 67 Ca -0.05 0.49 0.02 0.00 -0.01 0.00 0.00 57.00 57.45 2kot n GLN 67 Cb 0.89 -4.02 0.03 0.00 1.02 0.00 0.00 30.24 28.17 2kot n GLN 67 CO 0.00 0.00 0.00 -0.25 -1.01 0.00 0.00 177.06 175.80 2kot n ASP 68 N -2.45 0.97 0.00 1.08 9.92 -1.26 -5.04 116.55 119.77 2kot n ASP 68 Ca -0.05 -1.94 0.00 0.00 -0.53 0.00 0.00 54.79 52.27 2kot n ASP 68 Cb 0.57 -0.14 0.00 0.00 -0.64 0.00 0.00 41.12 40.91 2kot n ASP 68 CO 0.00 0.00 0.00 -0.24 0.13 0.00 0.00 177.20 177.09 2kot n SER 69 N -0.42 0.00 -4.69 -2.24 2.88 -1.26 -4.93 113.62 102.95 2kot n SER 69 Ca 0.03 0.00 -0.42 0.00 -1.33 0.00 0.00 58.87 57.15 2kot n SER 69 Cb 0.52 0.00 -0.03 0.00 -0.75 0.00 0.00 64.21 63.96 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 4.34 -0.95 -1.46 2.02 -1.26 -4.50 118.70 116.88 2kot s GLU 70 Ca 0.00 1.72 -0.18 0.00 0.02 0.00 0.00 54.97 56.53 2kot s GLU 70 Cb 0.00 -3.56 0.15 0.00 0.10 0.00 0.00 34.13 30.81 2kot s GLU 70 CO 0.00 -0.47 1.13 -0.51 0.02 0.00 0.00 175.26 175.43 2kot s LEU 71 N 2.26 5.24 0.96 1.80 1.02 -0.24 -4.96 118.68 124.75 2kot s LEU 71 Ca 0.57 -2.24 -0.12 0.00 0.02 0.00 0.00 54.13 52.37 2kot s LEU 71 Cb -0.26 -2.38 0.17 0.00 0.02 0.00 0.00 46.19 43.74 2kot s LEU 71 CO 0.22 -0.97 1.09 -0.75 0.02 0.00 0.00 176.35 175.96 2kot s LYS 72 N 2.26 0.73 0.60 1.70 2.20 -1.26 -0.22 119.74 125.74 2kot s LYS 72 Ca 0.32 0.95 0.30 0.00 -0.36 0.00 0.00 55.97 57.19 2kot s LYS 72 Cb -0.05 -1.74 1.75 0.00 -1.51 0.00 0.00 37.83 36.28 2kot s LYS 72 CO -0.08 -2.64 2.16 0.35 -0.36 0.00 0.00 175.35 174.78 2kot h PHE 73 N -1.85 0.00 -0.01 4.03 3.04 -1.84 0.37 116.94 120.68 2kot h PHE 73 Ca -0.51 0.00 -0.13 0.00 3.98 0.00 0.00 57.97 61.31 2kot h PHE 73 Cb 1.29 0.00 -0.02 0.00 2.56 0.00 0.00 35.95 39.78 2kot h PHE 73 CO 0.40 0.00 -0.61 -0.97 -2.02 0.00 0.00 178.31 175.12 2kot h ASN 74 N 0.00 0.03 0.38 0.41 -0.73 -1.91 -0.05 115.58 113.71 2kot h ASN 74 Ca 0.05 -0.02 -0.32 0.00 1.87 0.00 0.00 56.30 57.88 2kot h ASN 74 Cb 0.31 -0.01 0.00 0.00 0.27 0.00 0.00 38.32 38.89 2kot h ASN 74 CO -0.00 0.63 -1.57 -0.33 -0.37 0.00 0.00 177.43 175.79 2kot h GLU 75 N 0.02 0.31 0.00 6.67 3.07 -0.96 -3.32 114.58 120.37 2kot h GLU 75 Ca -0.01 -0.54 -0.02 0.00 -0.50 0.00 0.00 59.36 58.30 2kot h GLU 75 Cb 1.08 0.20 -0.00 0.00 -0.84 0.00 0.00 28.75 29.18 2kot h GLU 75 CO 0.08 1.20 -0.09 -0.92 -1.40 0.00 0.00 179.01 177.88 2kot h TYR 76 N 0.09 0.00 -0.96 4.33 3.20 -0.42 -3.27 116.97 119.95 2kot h TYR 76 Ca -0.26 0.00 0.22 0.00 3.14 0.00 0.00 58.73 61.83 2kot h TYR 76 Cb 2.05 0.00 -0.07 0.00 1.54 0.00 0.00 36.73 40.25 2kot h TYR 76 CO 0.08 0.09 0.63 2.35 -1.64 0.00 0.00 178.16 179.66 2kot h TRP 77 N 0.00 0.57 -0.75 -3.82 7.01 -1.09 -1.94 115.95 115.93 2kot h TRP 77 Ca -0.00 0.02 -0.05 0.00 2.11 0.00 0.00 58.89 60.97 2kot h TRP 77 Cb 0.68 -0.17 -0.03 0.00 -2.10 0.00 0.00 29.16 27.54 2kot h TRP 77 CO 0.00 0.12 0.28 0.00 -2.79 0.00 0.00 178.44 176.05 2kot h ARG 78 N 0.40 1.13 0.00 2.65 2.47 -1.78 -2.69 114.38 116.56 2kot h ARG 78 Ca 0.51 -0.21 -0.09 0.00 -1.26 0.00 0.00 59.98 58.93 2kot h ARG 78 Cb 1.29 -0.18 -0.01 0.00 -1.65 0.00 0.00 29.97 29.42 2kot h ARG 78 CO -0.21 0.93 -0.42 1.25 0.56 0.00 0.00 179.97 182.08 2kot h LEU 79 N 1.10 0.00 -1.09 3.04 5.85 -1.60 -3.12 115.31 119.49 2kot h LEU 79 Ca 0.25 0.00 -0.07 0.00 0.84 0.00 0.00 57.88 58.90 2kot h LEU 79 Cb 0.24 0.00 -0.02 0.00 0.37 0.00 0.00 40.66 41.25 2kot h LEU 79 CO -0.02 0.42 -0.11 0.40 -0.34 0.00 0.00 178.44 178.80 2kot h ILE 80 N 0.00 1.23 -0.25 4.05 1.08 -1.29 -0.74 117.51 121.59 2kot h ILE 80 Ca -0.00 -1.00 -0.00 0.00 -0.39 0.00 0.00 64.86 63.46 2kot h ILE 80 Cb 1.03 1.11 -0.01 0.00 -3.07 0.00 0.00 36.82 35.88 2kot h ILE 80 CO 0.05 0.33 0.14 1.23 -0.69 0.00 0.00 178.15 179.21 2kot h GLY 81 N 0.92 0.38 2.00 5.37 0.00 -1.46 -2.78 103.07 107.49 2kot h GLY 81 Ca 0.09 -0.17 0.00 0.00 0.00 0.00 0.00 47.33 47.25 2kot h GLY 81 CO 0.03 0.16 0.00 0.83 0.00 0.00 0.00 176.54 177.56 2kot h GLU 82 N 0.30 0.00 0.01 4.80 4.39 -1.62 -3.10 114.58 119.36 2kot h GLU 82 Ca 0.09 0.00 -0.00 0.00 0.34 0.00 0.00 59.36 59.79 2kot h GLU 82 Cb 0.06 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 28.71 2kot h GLU 82 CO -0.01 0.00 -0.00 1.25 -1.16 0.00 0.00 179.01 179.08 2kot h LEU 83 N 0.00 -0.01 0.00 1.33 5.85 -0.84 -2.14 115.31 119.50 2kot h LEU 83 Ca 0.00 -0.07 0.00 0.00 0.84 0.00 0.00 57.88 58.65 2kot h LEU 83 Cb 0.77 0.00 0.00 0.00 0.37 0.00 0.00 40.66 41.80 2kot h LEU 83 CO 0.00 0.06 -0.72 0.00 -0.34 0.00 0.00 178.44 177.44 2kot h ALA 84 N 0.92 0.57 0.00 1.25 0.00 -1.66 -3.29 119.26 117.04 2kot h ALA 84 Ca -0.00 0.00 -0.13 0.00 0.00 0.00 0.00 54.91 54.78 2kot h ALA 84 Cb 0.07 0.00 -0.02 0.00 0.00 0.00 0.00 17.79 17.85 2kot h ALA 84 CO 0.00 0.00 -0.61 -0.22 0.00 0.00 0.00 179.25 178.42 2kot h LYS 85 N 0.00 0.00 0.00 0.00 3.64 -1.48 -3.32 116.57 115.41 2kot h LYS 85 Ca 0.00 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.38 2kot h LYS 85 Cb 0.83 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 32.65 2kot h LYS 85 CO 0.00 0.61 -1.11 0.39 -2.27 0.00 0.00 179.45 177.07 2kot n GLU 86 N -3.34 0.33 -0.25 1.90 1.02 -0.81 -3.56 120.64 115.93 2kot n GLU 86 Ca 0.01 -0.01 -0.02 0.00 -0.02 0.00 0.00 57.16 57.11 2kot n GLU 86 Cb 0.74 -1.60 0.16 0.00 -0.02 0.00 0.00 31.44 30.72 2kot n GLU 86 CO 0.00 0.00 0.00 0.97 1.18 0.00 0.00 177.13 179.28 2kot h ILE 87 N 0.00 1.23 0.02 -3.67 -0.00 -1.65 -1.92 117.51 111.52 2kot h ILE 87 Ca 0.00 -0.60 -0.37 0.00 -0.00 0.00 0.00 64.86 63.89 2kot h ILE 87 Cb 0.76 0.20 -0.06 0.00 -0.00 0.00 0.00 36.82 37.72 2kot h ILE 87 CO 0.00 0.27 -2.31 -2.11 -0.00 0.00 0.00 178.15 174.00 2kot n ARG 88 N -4.34 0.68 -3.21 2.19 1.85 -1.26 -4.77 116.66 107.80 2kot n ARG 88 Ca 0.08 0.12 -0.24 0.00 -1.00 0.00 0.00 57.85 56.81 2kot n ARG 88 Cb 0.11 -1.57 -0.07 0.00 -1.05 0.00 0.00 32.46 29.88 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 -3.09 0.95 0.01 2.89 2.85 -1.23 -4.85 118.16 115.69 2kot n LYS 89 Ca -0.37 -3.40 -0.03 0.00 -1.05 0.00 0.00 58.31 53.46 2kot n LYS 89 Cb 1.06 -1.37 0.21 0.00 -0.65 0.00 0.00 35.03 34.28 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 3.92 0.48 -2.79 -1.58 -0.00 -1.56 -3.36 116.57 111.67 2kot h LYS 90 Ca 0.09 -0.18 -0.60 0.00 -0.00 0.00 0.00 60.65 59.96 2kot h LYS 90 Cb 0.86 -0.03 -0.40 0.00 -0.00 0.00 0.00 32.23 32.66 2kot h LYS 90 CO 0.51 0.69 -0.78 0.15 -0.00 0.00 0.00 179.45 180.01 2kot s LYS 91 N -4.53 1.35 -1.37 0.07 1.02 -1.26 -5.00 119.74 110.02 2kot s LYS 91 Ca -0.07 -2.25 -0.15 0.00 0.02 0.00 0.00 55.97 53.52 2kot s LYS 91 Cb 0.14 -2.20 0.02 0.00 -0.52 0.00 0.00 37.83 35.27 2kot s LYS 91 CO 0.79 -1.26 2.16 -0.40 -0.92 0.00 0.00 175.35 175.72 2kot n ASP 92 N 3.06 3.79 0.00 2.83 5.75 -1.26 -3.12 116.55 127.61 2kot n ASP 92 Ca 0.17 -2.83 0.00 0.00 -0.01 0.00 0.00 54.79 52.13 2kot n ASP 92 Cb 0.39 -1.61 0.00 0.00 -1.03 0.00 0.00 41.12 38.87 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 6.47 0.00 -0.08 -2.12 7.94 -1.26 -5.01 117.00 122.94 2kot n LEU 93 Ca 0.51 0.00 -0.13 0.00 -1.11 0.00 0.00 56.01 55.29 2kot n LEU 93 Cb 0.40 0.06 -0.08 0.00 0.53 0.00 0.00 43.42 44.32 2kot n LEU 93 CO 0.90 -0.06 -0.11 0.50 -1.11 0.00 0.00 177.39 177.51 2kot h LYS 94 N 0.00 0.00 -5.55 1.96 1.63 -2.01 -3.47 116.57 109.13 2kot h LYS 94 Ca 0.00 0.00 -0.66 0.00 -0.85 0.00 0.00 60.65 59.14 2kot h LYS 94 Cb 0.00 0.00 -0.32 0.00 -0.60 0.00 0.00 32.23 31.31 2kot h LYS 94 CO 0.00 0.65 -0.87 0.96 -3.45 0.00 0.00 179.45 176.74 2kot s ILE 95 N -2.16 1.90 -0.29 2.00 -4.36 -1.18 -5.04 121.20 112.08 2kot s ILE 95 Ca -0.18 -0.96 0.20 0.00 -0.26 0.00 0.00 60.65 59.45 2kot s ILE 95 Cb 0.01 -1.63 0.48 0.00 1.25 0.00 0.00 42.46 42.57 2kot s ILE 95 CO 0.46 0.53 1.22 -2.11 0.24 0.00 0.00 174.94 175.28 2kot n ARG 96 N 3.26 1.60 -3.05 0.37 1.85 -1.26 -4.44 116.66 114.99 2kot n ARG 96 Ca -0.19 -2.87 0.03 0.00 -1.00 0.00 0.00 57.85 53.82 2kot n ARG 96 Cb 0.52 -1.04 -0.00 0.00 -1.05 0.00 0.00 32.46 30.89 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 -2.69 0.39 0.00 2.89 -2.85 -1.26 -5.15 119.74 111.07 2kot s LYS 97 Ca 0.22 0.06 0.00 0.00 -1.00 0.00 0.00 55.97 55.25 2kot s LYS 97 Cb 0.36 0.09 0.00 0.00 -2.06 0.00 0.00 37.83 36.23 2kot s LYS 97 CO -0.06 -0.63 0.00 1.17 0.10 0.00 0.00 175.35 175.93