#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1x2l s SER 2 N 0.00 -0.05 0.29 1.61 0.01 -1.26 -5.19 113.70 109.11 1x2l s SER 2 Ca 0.00 -0.79 -0.08 0.00 1.31 0.00 0.00 55.95 56.39 1x2l s SER 2 Cb 0.00 0.49 0.03 0.00 0.21 0.00 0.00 66.02 66.75 1x2l s SER 2 CO 0.00 -0.97 0.53 -0.24 0.41 0.00 0.00 173.24 172.98 1x2l n SER 3 N -0.27 -1.54 0.00 2.44 2.88 -1.26 -5.18 113.62 110.69 1x2l n SER 3 Ca -0.07 -2.27 0.00 0.00 -1.33 0.00 0.00 58.87 55.20 1x2l n SER 3 Cb 0.63 2.63 0.00 0.00 -0.75 0.00 0.00 64.21 66.72 1x2l n SER 3 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1x2l n GLY 4 N -0.41 -1.76 3.19 0.46 0.00 -1.26 -5.18 105.19 100.23 1x2l n GLY 4 Ca -0.05 -1.28 -0.12 0.00 0.00 0.00 0.00 46.02 44.57 1x2l n GLY 4 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1x2l s SER 5 N -2.82 -0.10 0.05 1.61 1.04 -1.26 -5.17 113.70 107.05 1x2l s SER 5 Ca 0.00 -0.04 -0.26 0.00 0.48 0.00 0.00 55.95 56.13 1x2l s SER 5 Cb 0.00 0.27 0.07 0.00 0.10 0.00 0.00 66.02 66.46 1x2l s SER 5 CO 0.00 -0.42 0.63 -0.44 0.98 0.00 0.00 173.24 173.98 1x2l s SER 6 N -1.37 -0.59 0.00 7.02 0.01 -1.26 -5.11 113.70 112.39 1x2l s SER 6 Ca -0.14 0.34 0.00 0.00 1.31 0.00 0.00 55.95 57.46 1x2l s SER 6 Cb -0.06 0.56 0.00 0.00 0.21 0.00 0.00 66.02 66.73 1x2l s SER 6 CO 0.03 -0.78 0.00 0.61 0.41 0.00 0.00 173.24 173.51 1x2l n GLY 7 N 0.29 -1.62 3.10 3.44 0.00 -1.26 -5.15 105.19 103.99 1x2l n GLY 7 Ca -0.18 0.70 0.01 0.00 0.00 0.00 0.00 46.02 46.55 1x2l n GLY 7 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1x2l s ALA 8 N 0.00 -2.03 -0.46 4.61 0.00 -1.26 -5.12 121.76 117.50 1x2l s ALA 8 Ca 0.00 1.52 0.04 0.00 0.00 0.00 0.00 51.96 53.52 1x2l s ALA 8 Cb 0.00 -2.13 0.19 0.00 0.00 0.00 0.00 23.12 21.19 1x2l s ALA 8 CO 0.00 -1.40 0.79 0.20 0.00 0.00 0.00 175.76 175.35 1x2l s GLY 9 N 2.79 -1.39 0.98 0.00 0.00 -1.26 -5.16 107.32 103.28 1x2l s GLY 9 Ca 0.18 -0.03 -0.12 0.00 0.00 0.00 0.00 44.72 44.75 1x2l s GLY 9 CO -0.21 3.81 1.08 2.56 0.00 0.00 0.00 173.10 180.34 1x2l s PRO 10 N 1.14 0.58 0.00 2.90 0.04 -1.26 -5.06 135.00 133.34 1x2l s PRO 10 Ca 0.25 0.88 0.00 0.00 0.04 0.00 0.00 61.00 62.17 1x2l s PRO 10 Cb 0.02 -1.73 0.00 0.00 0.04 0.00 0.00 34.50 32.83 1x2l s PRO 10 CO -0.07 -2.72 0.00 0.41 0.04 0.00 0.00 177.00 174.66 1x2l n GLY 11 N -0.49 -0.86 0.00 0.56 0.00 -1.26 -5.18 105.19 97.96 1x2l n GLY 11 Ca 0.06 0.89 0.00 0.00 0.00 0.00 0.00 46.02 46.98 1x2l n GLY 11 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1x2l n ALA 12 N 0.00 0.00 -0.94 4.61 0.00 -1.26 -5.13 120.51 117.79 1x2l n ALA 12 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.44 1x2l n ALA 12 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.45 1x2l n ALA 12 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.50 177.89 1x2l n GLU 13 N 0.00 0.00 -3.35 0.00 4.71 -1.26 -4.26 120.64 116.49 1x2l n GLU 13 Ca 0.00 0.00 -0.45 0.00 -0.01 0.00 0.00 57.16 56.70 1x2l n GLU 13 Cb 0.00 0.00 -0.06 0.00 -1.01 0.00 0.00 31.44 30.37 1x2l n GLU 13 CO 0.00 0.00 0.00 -2.00 0.09 0.00 0.00 177.13 175.22 1x2l s GLU 14 N 0.00 2.96 0.00 3.49 2.12 -1.26 -5.03 118.70 120.99 1x2l s GLU 14 Ca 0.00 -1.59 0.00 0.00 0.36 0.00 0.00 54.97 53.74 1x2l s GLU 14 Cb 0.00 -4.22 0.00 0.00 0.26 0.00 0.00 34.13 30.17 1x2l s GLU 14 CO 0.00 -1.22 0.00 -0.85 -0.54 0.00 0.00 175.26 172.65 1x2l n GLU 15 N 5.22 3.53 -4.05 4.30 0.28 -1.26 -5.10 120.64 123.56 1x2l n GLU 15 Ca -0.13 0.00 -0.35 0.00 -0.16 0.00 0.00 57.16 56.52 1x2l n GLU 15 Cb 0.41 0.00 -0.13 0.00 1.43 0.00 0.00 31.44 33.16 1x2l n GLU 15 CO 0.00 0.00 0.00 -0.65 -0.16 0.00 0.00 177.13 176.32 1x2l s GLN 16 N 4.19 3.61 -0.00 3.44 -0.21 -1.26 -5.10 119.66 124.33 1x2l s GLN 16 Ca 0.00 -0.52 0.02 0.00 0.02 0.00 0.00 55.36 54.88 1x2l s GLN 16 Cb 0.00 -3.09 -0.03 0.00 1.00 0.00 0.00 33.01 30.89 1x2l s GLN 16 CO 0.00 -0.01 -0.04 -0.51 -2.12 0.00 0.00 175.29 172.61 1x2l s LEU 17 N 1.05 3.31 -0.75 2.90 1.43 -1.26 -5.06 118.68 120.30 1x2l s LEU 17 Ca 0.02 -0.08 -0.26 0.00 -1.03 0.00 0.00 54.13 52.78 1x2l s LEU 17 Cb -0.14 -1.88 0.02 0.00 0.03 0.00 0.00 46.19 44.21 1x2l s LEU 17 CO 0.02 0.29 1.48 -1.81 0.23 0.00 0.00 176.35 176.55 1x2l s ASP 18 N -1.43 5.93 0.21 2.29 1.11 -1.26 -4.44 116.67 119.07 1x2l s ASP 18 Ca 0.18 -0.38 -0.10 0.00 0.18 0.00 0.00 52.55 52.43 1x2l s ASP 18 Cb -0.11 -2.55 0.20 0.00 1.07 0.00 0.00 42.92 41.52 1x2l s ASP 18 CO 0.08 -1.98 1.84 0.71 1.18 0.00 0.00 175.17 177.00 1x2l h THR 19 N 6.39 1.07 0.00 -1.27 1.35 -1.95 -0.21 112.91 118.30 1x2l h THR 19 Ca -0.20 -0.28 -0.05 0.00 -0.55 0.00 0.00 66.41 65.33 1x2l h THR 19 Cb 1.07 0.17 -0.01 0.00 -1.73 0.00 0.00 68.15 67.66 1x2l h THR 19 CO 1.28 0.15 -0.22 0.00 -0.25 0.00 0.00 175.52 176.48 1x2l h ALA 20 N 1.31 1.26 0.37 6.62 0.00 -1.84 0.31 119.26 127.28 1x2l h ALA 20 Ca 0.28 -0.20 -0.02 0.00 0.00 0.00 0.00 54.91 54.97 1x2l h ALA 20 Cb 0.05 -0.04 0.00 0.00 0.00 0.00 0.00 17.79 17.80 1x2l h ALA 20 CO -0.12 0.28 -0.18 1.49 0.00 0.00 0.00 179.25 180.72 1x2l h GLU 21 N 0.00 -0.48 -0.65 0.00 4.81 -1.75 -2.14 114.58 114.37 1x2l h GLU 21 Ca -0.00 0.03 0.08 0.00 -0.13 0.00 0.00 59.36 59.34 1x2l h GLU 21 Cb 0.53 0.11 -0.07 0.00 0.63 0.00 0.00 28.75 29.95 1x2l h GLU 21 CO 0.03 -0.20 0.30 0.82 -0.73 0.00 0.00 179.01 179.23 1x2l h ILE 22 N -1.04 0.85 0.14 2.32 2.04 -0.63 0.39 117.51 121.59 1x2l h ILE 22 Ca -0.05 -0.18 -0.00 0.00 1.00 0.00 0.00 64.86 65.62 1x2l h ILE 22 Cb 0.49 0.27 -0.00 0.00 -0.74 0.00 0.00 36.82 36.83 1x2l h ILE 22 CO 0.08 0.10 -0.09 0.00 0.00 0.00 0.00 178.15 178.24 1x2l h ALA 23 N 1.40 -0.22 0.04 1.87 0.00 -1.06 -1.86 119.26 119.44 1x2l h ALA 23 Ca 0.32 -0.04 -0.00 0.00 0.00 0.00 0.00 54.91 55.19 1x2l h ALA 23 Cb 0.33 0.12 -0.00 0.00 0.00 0.00 0.00 17.79 18.23 1x2l h ALA 23 CO -0.26 -0.63 -0.07 0.35 0.00 0.00 0.00 179.25 178.64 1x2l h PHE 24 N -0.23 -0.20 -0.95 0.00 3.57 -0.44 -2.03 116.94 116.67 1x2l h PHE 24 Ca -0.01 0.00 0.26 0.00 3.53 0.00 0.00 57.97 61.76 1x2l h PHE 24 Cb 0.20 0.08 -0.17 0.00 2.79 0.00 0.00 35.95 38.85 1x2l h PHE 24 CO -0.09 -0.09 0.08 1.96 -2.23 0.00 0.00 178.31 177.94 1x2l h GLN 25 N -0.12 0.05 0.01 1.11 1.08 -0.30 0.21 115.11 117.14 1x2l h GLN 25 Ca -0.01 -0.00 -0.00 0.00 -1.45 0.00 0.00 58.65 57.19 1x2l h GLN 25 Cb 0.11 -0.01 0.00 0.00 -0.05 0.00 0.00 27.48 27.53 1x2l h GLN 25 CO -0.02 0.03 -0.00 0.28 -0.95 0.00 0.00 178.83 178.17 1x2l h VAL 26 N 0.05 1.30 -0.76 -0.54 2.07 -1.32 -1.01 116.25 116.04 1x2l h VAL 26 Ca 0.58 -0.89 0.17 0.00 0.82 0.00 0.00 66.70 67.38 1x2l h VAL 26 Cb 1.21 1.90 -0.12 0.00 -1.52 0.00 0.00 31.29 32.76 1x2l h VAL 26 CO -0.85 0.23 0.16 0.11 0.02 0.00 0.00 177.57 177.25 1x2l h LYS 27 N -0.39 0.23 0.40 1.57 1.57 0.13 -0.41 116.57 119.68 1x2l h LYS 27 Ca -0.00 -0.01 -0.02 0.00 -1.87 0.00 0.00 60.65 58.75 1x2l h LYS 27 Cb 0.38 -0.05 0.00 0.00 0.08 0.00 0.00 32.23 32.65 1x2l h LYS 27 CO 0.00 0.15 -0.19 0.93 -0.57 0.00 0.00 179.45 179.77 1x2l h GLU 28 N 0.24 -0.52 -0.96 3.15 4.39 -1.11 -2.30 114.58 117.46 1x2l h GLU 28 Ca 0.44 0.04 0.09 0.00 0.34 0.00 0.00 59.36 60.26 1x2l h GLU 28 Cb 0.77 0.12 -0.07 0.00 -0.10 0.00 0.00 28.75 29.47 1x2l h GLU 28 CO -0.55 -0.25 0.60 1.96 -1.16 0.00 0.00 179.01 179.61 1x2l h GLN 29 N -0.72 1.00 -0.02 2.33 1.08 -0.79 0.22 115.11 118.22 1x2l h GLN 29 Ca -0.06 -0.06 -0.00 0.00 -1.45 0.00 0.00 58.65 57.08 1x2l h GLN 29 Cb 0.51 -0.23 -0.00 0.00 -0.05 0.00 0.00 27.48 27.71 1x2l h GLN 29 CO 0.09 0.66 0.00 -0.07 -0.95 0.00 0.00 178.83 178.57 1x2l h LEU 30 N 1.03 0.04 -1.27 1.46 3.38 -1.02 -2.54 115.31 116.39 1x2l h LEU 30 Ca 0.44 -0.28 0.13 0.00 0.09 0.00 0.00 57.88 58.26 1x2l h LEU 30 Cb 0.31 -0.01 -0.07 0.00 0.09 0.00 0.00 40.66 40.98 1x2l h LEU 30 CO -0.22 0.31 0.57 -0.07 0.09 0.00 0.00 178.44 179.12 1x2l h LEU 31 N -0.23 0.69 -2.14 1.67 3.38 -0.84 0.37 115.31 118.20 1x2l h LEU 31 Ca 0.01 0.03 0.07 0.00 0.09 0.00 0.00 57.88 58.08 1x2l h LEU 31 Cb 0.29 -0.11 -0.01 0.00 0.09 0.00 0.00 40.66 40.92 1x2l h LEU 31 CO 0.00 0.37 0.28 0.50 0.09 0.00 0.00 178.44 179.69 1x2l h LYS 32 N 0.75 0.00 0.00 1.13 3.64 -0.14 -0.16 116.57 121.78 1x2l h LYS 32 Ca 0.43 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.81 1x2l h LYS 32 Cb 0.61 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 32.43 1x2l h LYS 32 CO -0.19 0.00 -0.10 0.72 -2.27 0.00 0.00 179.45 177.61 1x2l n HIS 33 N -3.72 0.00 -3.65 1.91 8.25 -0.81 -5.04 115.22 112.17 1x2l n HIS 33 Ca 0.03 -0.56 -0.33 0.00 -0.26 0.00 0.00 57.72 56.61 1x2l n HIS 33 Cb 0.42 -0.09 0.02 0.00 1.12 0.00 0.00 29.99 31.46 1x2l n HIS 33 CO 0.00 0.00 0.00 0.09 0.64 0.00 0.00 176.34 177.07 1x2l n ASN 34 N -0.75 -5.17 -4.55 0.41 5.03 -0.07 -5.00 115.26 105.16 1x2l n ASN 34 Ca 0.07 -0.55 -0.28 0.00 0.87 0.00 0.00 54.58 54.69 1x2l n ASN 34 Cb 0.54 -1.63 -0.10 0.00 -1.02 0.00 0.00 39.78 37.57 1x2l n ASN 34 CO 0.00 0.00 0.00 -0.63 -1.83 0.00 0.00 177.26 174.80 1x2l s ILE 35 N -2.18 3.12 0.48 2.41 1.01 0.12 -4.95 121.20 121.21 1x2l s ILE 35 Ca 0.21 -1.54 0.08 0.00 0.00 0.00 0.00 60.65 59.40 1x2l s ILE 35 Cb -0.02 -2.50 0.04 0.00 0.01 0.00 0.00 42.46 39.99 1x2l s ILE 35 CO 0.89 -0.00 0.66 -0.83 0.00 0.00 0.00 174.94 175.66 1x2l s GLY 36 N -2.50 1.87 0.08 6.18 0.00 -1.26 -4.29 107.32 107.40 1x2l s GLY 36 Ca 0.22 -1.78 0.22 0.00 0.00 0.00 0.00 44.72 43.38 1x2l s GLY 36 CO 0.13 -1.50 0.75 -1.06 0.00 0.00 0.00 173.10 171.42 1x2l n GLN 37 N -2.03 0.63 0.26 2.90 6.02 -1.26 -3.87 117.38 120.03 1x2l n GLN 37 Ca 0.10 -0.04 -0.16 0.00 -0.01 0.00 0.00 57.00 56.90 1x2l n GLN 37 Cb 0.60 -1.67 -0.08 0.00 1.02 0.00 0.00 30.24 30.11 1x2l n GLN 37 CO 0.00 0.00 0.00 -0.09 -1.01 0.00 0.00 177.06 175.96 1x2l h ARG 38 N 0.00 -0.65 0.37 -1.09 2.43 -1.97 -0.89 114.38 112.58 1x2l h ARG 38 Ca -0.01 0.04 -0.02 0.00 -0.81 0.00 0.00 59.98 59.19 1x2l h ARG 38 Cb 1.02 0.15 0.00 0.00 -0.42 0.00 0.00 29.97 30.72 1x2l h ARG 38 CO 0.00 -0.43 -0.18 0.28 -1.51 0.00 0.00 179.97 178.13 1x2l h VAL 39 N -0.68 0.64 -0.64 0.20 2.07 -1.99 -1.01 116.25 114.84 1x2l h VAL 39 Ca -0.05 -0.00 0.09 0.00 0.82 0.00 0.00 66.70 67.56 1x2l h VAL 39 Cb 0.55 0.64 -0.07 0.00 -1.52 0.00 0.00 31.29 30.89 1x2l h VAL 39 CO 0.06 0.00 0.27 0.15 0.02 0.00 0.00 177.57 178.07 1x2l h PHE 40 N -0.50 0.48 0.00 1.57 3.04 -1.64 0.16 116.94 120.05 1x2l h PHE 40 Ca -0.05 0.03 -0.06 0.00 3.98 0.00 0.00 57.97 61.87 1x2l h PHE 40 Cb 0.38 -0.12 -0.01 0.00 2.56 0.00 0.00 35.95 38.77 1x2l h PHE 40 CO -0.05 0.15 -0.26 0.78 -2.02 0.00 0.00 178.31 176.91 1x2l h GLY 41 N 0.48 0.00 1.44 2.40 0.00 -1.07 -1.10 103.07 105.22 1x2l h GLY 41 Ca 0.32 0.00 -0.30 0.00 0.00 0.00 0.00 47.33 47.35 1x2l h GLY 41 CO -0.29 0.00 -1.34 0.84 0.00 0.00 0.00 176.54 175.75 1x2l h HIS 42 N 0.00 0.75 0.00 5.60 -0.00 0.59 0.44 115.15 122.53 1x2l h HIS 42 Ca -0.00 -0.54 0.00 0.00 -0.00 0.00 0.00 60.37 59.83 1x2l h HIS 42 Cb 0.78 -0.03 0.00 0.00 -0.00 0.00 0.00 27.41 28.16 1x2l h HIS 42 CO 0.00 1.41 0.00 0.66 -0.00 0.00 0.00 177.93 180.00 1x2l n TYR 43 N -3.64 0.00 0.02 5.26 4.02 0.18 -3.28 117.16 119.72 1x2l n TYR 43 Ca -0.12 0.00 -0.11 0.00 -0.01 0.00 0.00 57.90 57.66 1x2l n TYR 43 Cb 1.05 -0.21 -0.05 0.00 -0.02 0.00 0.00 39.34 40.11 1x2l n TYR 43 CO 0.00 0.00 0.00 0.28 -1.01 0.00 0.00 176.86 176.13 1x2l h VAL 44 N 0.00 0.87 0.04 -0.72 2.07 -1.41 -3.28 116.25 113.81 1x2l h VAL 44 Ca 0.00 0.00 -0.37 0.00 0.82 0.00 0.00 66.70 67.15 1x2l h VAL 44 Cb 0.00 0.87 -0.05 0.00 -1.52 0.00 0.00 31.29 30.59 1x2l h VAL 44 CO 0.00 0.00 -2.22 0.18 0.02 0.00 0.00 177.57 175.55 1x2l n LEU 45 N -5.16 2.14 0.00 2.57 4.77 -1.14 -4.94 117.00 115.23 1x2l n LEU 45 Ca -0.05 0.06 0.00 0.00 -0.03 0.00 0.00 56.01 55.99 1x2l n LEU 45 Cb 0.09 -0.62 0.00 0.00 -2.33 0.00 0.00 43.42 40.56 1x2l n LEU 45 CO 0.29 0.78 0.00 0.61 -1.33 0.00 0.00 177.39 177.74 1x2l n GLY 46 N 2.01 0.72 3.98 -0.72 0.00 0.12 -4.92 105.19 106.38 1x2l n GLY 46 Ca -0.36 0.00 -0.23 0.00 0.00 0.00 0.00 46.02 45.43 1x2l n GLY 46 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1x2l s LEU 47 N 0.00 3.09 0.72 0.99 1.43 0.54 -4.87 118.68 120.57 1x2l s LEU 47 Ca 0.00 -0.15 -0.15 0.00 -1.03 0.00 0.00 54.13 52.80 1x2l s LEU 47 Cb 0.00 -2.45 0.03 0.00 0.03 0.00 0.00 46.19 43.80 1x2l s LEU 47 CO 0.00 -1.53 1.19 -0.55 0.23 0.00 0.00 176.35 175.70 1x2l s SER 48 N -4.58 4.37 0.59 2.29 0.15 -1.26 -4.00 113.70 111.25 1x2l s SER 48 Ca 0.62 2.30 0.34 0.00 0.70 0.00 0.00 55.95 59.91 1x2l s SER 48 Cb -0.08 -2.58 1.83 0.00 -1.71 0.00 0.00 66.02 63.47 1x2l s SER 48 CO 0.42 -2.14 2.20 0.06 1.20 0.00 0.00 173.24 174.97 1x2l h GLN 49 N -0.21 0.00 0.40 5.44 3.07 -1.90 -2.38 115.11 119.52 1x2l h GLN 49 Ca -0.48 0.00 -0.02 0.00 0.09 0.00 0.00 58.65 58.24 1x2l h GLN 49 Cb 1.29 0.00 0.00 0.00 0.08 0.00 0.00 27.48 28.85 1x2l h GLN 49 CO 0.50 0.04 -0.19 0.78 0.09 0.00 0.00 178.83 180.06 1x2l h GLY 50 N 0.55 -0.56 -0.05 0.06 0.00 -1.98 -3.18 103.07 97.91 1x2l h GLY 50 Ca -0.00 0.21 0.08 0.00 0.00 0.00 0.00 47.33 47.62 1x2l h GLY 50 CO 0.01 -0.20 -0.24 1.76 0.00 0.00 0.00 176.54 177.86 1x2l h SER 51 N -1.14 -0.80 -0.41 0.19 0.02 -1.84 -1.01 113.55 108.56 1x2l h SER 51 Ca -0.05 0.17 -0.09 0.00 -0.84 0.00 0.00 61.79 60.97 1x2l h SER 51 Cb 0.42 0.41 -0.02 0.00 0.14 0.00 0.00 62.40 63.35 1x2l h SER 51 CO 0.09 -0.26 -0.08 -0.37 -1.14 0.00 0.00 176.83 175.07 1x2l h VAL 52 N -0.17 1.26 -0.49 2.27 -1.51 -1.63 -3.08 116.25 112.90 1x2l h VAL 52 Ca 0.19 -1.16 0.00 0.00 -1.23 0.00 0.00 66.70 64.50 1x2l h VAL 52 Cb 0.47 0.98 -0.02 0.00 -2.13 0.00 0.00 31.29 30.59 1x2l h VAL 52 CO -0.50 0.40 0.31 -1.28 -1.23 0.00 0.00 177.57 175.28 1x2l h SER 53 N 0.77 0.57 -0.19 4.19 0.87 -1.19 0.83 113.55 119.40 1x2l h SER 53 Ca 0.13 -0.02 0.02 0.00 -1.23 0.00 0.00 61.79 60.70 1x2l h SER 53 Cb 0.58 -0.14 -0.02 0.00 -0.44 0.00 0.00 62.40 62.38 1x2l h SER 53 CO 0.04 0.42 0.04 -0.08 -0.53 0.00 0.00 176.83 176.72 1x2l h GLU 54 N 0.67 0.12 -0.98 2.24 4.57 -1.27 0.11 114.58 120.04 1x2l h GLU 54 Ca 0.18 -0.01 0.05 0.00 -1.18 0.00 0.00 59.36 58.40 1x2l h GLU 54 Cb -0.06 -0.03 -0.06 0.00 -0.16 0.00 0.00 28.75 28.44 1x2l h GLU 54 CO -0.04 0.08 0.64 0.82 -1.18 0.00 0.00 179.01 179.33 1x2l h ILE 55 N 0.13 1.14 0.06 2.32 2.04 -0.84 0.95 117.51 123.30 1x2l h ILE 55 Ca 0.09 -0.41 -0.24 0.00 1.00 0.00 0.00 64.86 65.29 1x2l h ILE 55 Cb 0.08 -0.17 0.00 0.00 -0.74 0.00 0.00 36.82 35.99 1x2l h ILE 55 CO -0.11 0.22 -1.06 -0.07 0.00 0.00 0.00 178.15 177.13 1x2l h LEU 56 N 1.20 0.45 0.75 1.44 3.38 -1.04 -2.56 115.31 118.94 1x2l h LEU 56 Ca 0.40 -0.41 -0.04 0.00 0.09 0.00 0.00 57.88 57.92 1x2l h LEU 56 Cb 0.07 -0.14 0.01 0.00 0.09 0.00 0.00 40.66 40.69 1x2l h LEU 56 CO -0.14 1.25 -0.36 0.00 0.09 0.00 0.00 178.44 179.28 1x2l h ALA 57 N 0.70 -1.05 -2.19 1.53 0.00 -0.27 -3.42 119.26 114.56 1x2l h ALA 57 Ca -0.10 -0.22 -0.58 0.00 0.00 0.00 0.00 54.91 54.01 1x2l h ALA 57 Cb 1.74 0.39 -0.40 0.00 0.00 0.00 0.00 17.79 19.52 1x2l h ALA 57 CO 0.18 -0.97 -0.94 0.54 0.00 0.00 0.00 179.25 178.05 1x2l n ARG 58 N -5.32 1.04 -1.89 0.00 1.74 0.28 -5.06 116.66 107.45 1x2l n ARG 58 Ca -0.13 -3.59 -0.42 0.00 -0.77 0.00 0.00 57.85 52.95 1x2l n ARG 58 Cb 0.40 -1.58 -0.03 0.00 -1.02 0.00 0.00 32.46 30.23 1x2l n ARG 58 CO 0.00 0.00 0.00 -1.25 -1.52 0.00 0.00 177.63 174.86 1x2l s PRO 59 N -1.21 3.12 0.81 5.56 0.04 -0.96 -4.69 135.00 137.66 1x2l s PRO 59 Ca 0.35 1.45 -0.11 0.00 0.04 0.00 0.00 61.00 62.73 1x2l s PRO 59 Cb 0.13 -4.28 0.08 0.00 0.04 0.00 0.00 34.50 30.46 1x2l s PRO 59 CO -0.11 -2.12 1.11 0.15 0.04 0.00 0.00 177.00 176.07 1x2l s LYS 60 N 6.15 1.92 0.55 4.56 1.02 -1.26 -4.69 119.74 127.99 1x2l s LYS 60 Ca 0.84 1.30 -0.20 0.00 0.02 0.00 0.00 55.97 57.93 1x2l s LYS 60 Cb -0.23 -1.85 -0.05 0.00 -0.52 0.00 0.00 37.83 35.18 1x2l s LYS 60 CO 0.32 -1.92 1.18 -1.25 -0.92 0.00 0.00 175.35 172.76 1x2l s PRO 61 N -4.77 3.25 0.26 -1.68 0.04 -1.26 -4.72 135.00 126.12 1x2l s PRO 61 Ca 0.63 1.77 -0.04 0.00 0.04 0.00 0.00 61.00 63.41 1x2l s PRO 61 Cb -0.19 -2.05 0.54 0.00 0.04 0.00 0.00 34.50 32.84 1x2l s PRO 61 CO 0.56 -0.97 1.63 2.35 0.04 0.00 0.00 177.00 180.61 1x2l h TRP 62 N 1.22 0.05 -0.49 0.56 2.91 -1.95 -0.62 115.95 117.64 1x2l h TRP 62 Ca -0.50 0.06 0.09 0.00 1.13 0.00 0.00 58.89 59.66 1x2l h TRP 62 Cb 1.28 0.11 -0.03 0.00 -0.51 0.00 0.00 29.16 30.01 1x2l h TRP 62 CO 0.49 -0.25 0.33 0.07 -1.03 0.00 0.00 178.44 178.05 1x2l h ARG 63 N 0.12 0.27 0.00 2.65 0.11 -1.92 -1.53 114.38 114.08 1x2l h ARG 63 Ca 0.47 -0.02 -0.11 0.00 0.10 0.00 0.00 59.98 60.42 1x2l h ARG 63 Cb 0.88 -0.06 -0.02 0.00 1.11 0.00 0.00 29.97 31.88 1x2l h ARG 63 CO -0.69 0.18 -0.54 0.87 0.10 0.00 0.00 179.97 179.88 1x2l h LYS 64 N 0.27 0.00 -7.24 0.08 1.79 -1.47 -3.47 116.57 106.53 1x2l h LYS 64 Ca 0.22 0.00 -0.50 0.00 -2.18 0.00 0.00 60.65 58.20 1x2l h LYS 64 Cb 0.53 0.00 0.04 0.00 -1.58 0.00 0.00 32.23 31.22 1x2l h LYS 64 CO -0.05 0.54 0.36 -0.51 -1.08 0.00 0.00 179.45 178.72 1x2l s LEU 65 N -7.63 3.42 0.94 2.94 1.43 -0.58 -5.07 118.68 114.13 1x2l s LEU 65 Ca -0.01 1.41 -0.15 0.00 -1.03 0.00 0.00 54.13 54.35 1x2l s LEU 65 Cb 0.13 -4.41 0.17 0.00 0.03 0.00 0.00 46.19 42.11 1x2l s LEU 65 CO 0.75 -0.73 1.26 0.42 0.23 0.00 0.00 176.35 178.28 1x2l s THR 66 N -2.92 1.97 0.15 5.49 -4.23 -1.26 -4.88 115.64 109.96 1x2l s THR 66 Ca 0.55 0.00 -0.19 0.00 -1.18 0.00 0.00 61.69 60.87 1x2l s THR 66 Cb -0.11 -2.95 0.03 0.00 1.34 0.00 0.00 72.50 70.82 1x2l s THR 66 CO 0.45 0.00 1.68 -0.37 -0.54 0.00 0.00 174.62 175.83 1x2l h VAL 67 N -1.56 0.64 0.00 2.29 -1.51 -1.98 -0.51 116.25 113.64 1x2l h VAL 67 Ca -0.45 0.00 0.00 0.00 -1.23 0.00 0.00 66.70 65.02 1x2l h VAL 67 Cb 1.27 0.64 0.00 0.00 -2.13 0.00 0.00 31.29 31.07 1x2l h VAL 67 CO 0.46 0.00 0.00 0.11 -1.23 0.00 0.00 177.57 176.91 1x2l h LYS 68 N -0.06 0.00 -0.97 5.19 1.57 -2.00 0.35 116.57 120.66 1x2l h LYS 68 Ca 0.14 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.92 1x2l h LYS 68 Cb 0.27 0.00 -0.05 0.00 0.08 0.00 0.00 32.23 32.53 1x2l h LYS 68 CO -0.31 0.00 0.61 0.78 -0.57 0.00 0.00 179.45 179.97 1x2l h GLY 69 N 2.53 1.38 1.47 3.86 0.00 -1.69 -3.27 103.07 107.35 1x2l h GLY 69 Ca 0.00 -0.54 -0.21 0.00 0.00 0.00 0.00 47.33 46.58 1x2l h GLY 69 CO 0.00 0.53 -1.21 0.50 0.00 0.00 0.00 176.54 176.35 1x2l h LYS 70 N 1.32 0.00 -0.69 4.80 1.57 0.50 -3.39 116.57 120.68 1x2l h LYS 70 Ca 0.35 0.00 0.13 0.00 -1.87 0.00 0.00 60.65 59.26 1x2l h LYS 70 Cb -0.11 0.00 -0.13 0.00 0.08 0.00 0.00 32.23 32.07 1x2l h LYS 70 CO -0.07 0.60 -0.27 0.93 -0.57 0.00 0.00 179.45 180.07 1x2l h GLU 71 N 0.00 -0.08 0.20 3.15 5.08 -1.06 -0.24 114.58 121.64 1x2l h GLU 71 Ca -0.13 0.01 -0.01 0.00 -1.00 0.00 0.00 59.36 58.23 1x2l h GLU 71 Cb 1.73 0.02 0.00 0.00 0.50 0.00 0.00 28.75 31.00 1x2l h GLU 71 CO 0.08 -0.05 -0.10 -1.00 -1.00 0.00 0.00 179.01 176.95 1x2l h PRO 72 N -0.08 -0.26 -0.32 2.33 0.13 -1.75 -2.16 132.00 129.89 1x2l h PRO 72 Ca 0.30 0.02 0.02 0.00 -0.87 0.00 0.00 66.00 65.46 1x2l h PRO 72 Cb 0.55 0.06 -0.02 0.00 0.13 0.00 0.00 31.00 31.72 1x2l h PRO 72 CO -0.74 -0.14 0.22 0.74 -0.23 0.00 0.00 178.00 177.84 1x2l h PHE 73 N -0.30 0.36 0.63 1.56 0.04 -1.45 0.13 116.94 117.90 1x2l h PHE 73 Ca -0.03 0.01 -0.03 0.00 2.80 0.00 0.00 57.97 60.72 1x2l h PHE 73 Cb 0.23 -0.12 0.01 0.00 2.20 0.00 0.00 35.95 38.27 1x2l h PHE 73 CO -0.05 0.22 -0.30 0.82 -0.60 0.00 0.00 178.31 178.40 1x2l h ILE 74 N 0.38 0.37 -0.74 -0.55 2.04 -0.91 0.81 117.51 118.90 1x2l h ILE 74 Ca 0.13 -0.09 0.11 0.00 1.00 0.00 0.00 64.86 66.01 1x2l h ILE 74 Cb 0.04 0.40 -0.08 0.00 -0.74 0.00 0.00 36.82 36.44 1x2l h ILE 74 CO -0.03 0.01 0.36 0.11 0.00 0.00 0.00 178.15 178.61 1x2l h LYS 75 N -0.90 0.57 -0.29 2.37 1.57 -0.47 -0.12 116.57 119.30 1x2l h LYS 75 Ca -0.09 -0.03 -0.05 0.00 -1.87 0.00 0.00 60.65 58.61 1x2l h LYS 75 Cb 0.66 -0.13 -0.01 0.00 0.08 0.00 0.00 32.23 32.84 1x2l h LYS 75 CO 0.14 0.37 -0.00 0.52 -0.57 0.00 0.00 179.45 179.91 1x2l h MET 76 N 0.58 0.52 -0.30 3.15 2.86 -0.78 -0.85 114.93 120.12 1x2l h MET 76 Ca 0.38 -0.17 -0.04 0.00 -2.06 0.00 0.00 59.70 57.81 1x2l h MET 76 Cb 0.46 -0.05 -0.02 0.00 0.06 0.00 0.00 31.60 32.06 1x2l h MET 76 CO -0.31 0.67 0.00 -0.22 1.06 0.00 0.00 176.91 178.11 1x2l h LYS 77 N 0.31 0.45 -0.04 1.72 3.64 0.03 -1.59 116.57 121.08 1x2l h LYS 77 Ca 0.08 -0.09 -0.00 0.00 -1.27 0.00 0.00 60.65 59.37 1x2l h LYS 77 Cb 0.43 -0.07 -0.00 0.00 -0.41 0.00 0.00 32.23 32.18 1x2l h LYS 77 CO 0.02 0.48 0.02 1.96 -2.27 0.00 0.00 179.45 179.65 1x2l h GLN 78 N 0.44 0.05 -0.50 1.90 1.08 -1.02 -3.13 115.11 113.93 1x2l h GLN 78 Ca 0.10 -0.01 0.10 0.00 -1.45 0.00 0.00 58.65 57.39 1x2l h GLN 78 Cb 0.29 -0.01 -0.08 0.00 -0.05 0.00 0.00 27.48 27.62 1x2l h GLN 78 CO 0.01 0.16 -0.01 0.35 -0.95 0.00 0.00 178.83 178.38 1x2l h PHE 79 N -0.06 -0.05 0.00 2.96 3.57 -0.60 -1.33 116.94 121.43 1x2l h PHE 79 Ca 0.01 0.04 0.00 0.00 3.53 0.00 0.00 57.97 61.55 1x2l h PHE 79 Cb 0.12 0.10 0.00 0.00 2.79 0.00 0.00 35.95 38.96 1x2l h PHE 79 CO -0.03 -0.12 0.00 1.28 -2.23 0.00 0.00 178.31 177.20 1x2l n LEU 80 N -5.25 0.00 0.23 0.59 4.77 -0.65 -3.26 117.00 113.44 1x2l n LEU 80 Ca 0.05 0.43 0.10 0.00 -0.03 0.00 0.00 56.01 56.56 1x2l n LEU 80 Cb 0.27 -0.43 0.52 0.00 -2.33 0.00 0.00 43.42 41.46 1x2l n LEU 80 CO 0.15 -0.28 0.83 -1.28 -1.33 0.00 0.00 177.39 175.48 1x2l h SER 81 N 0.00 0.00 -3.96 -1.43 0.87 -1.20 -3.44 113.55 104.40 1x2l h SER 81 Ca 0.00 0.00 -0.16 0.00 -1.23 0.00 0.00 61.79 60.40 1x2l h SER 81 Cb 0.15 0.00 -0.25 0.00 -0.44 0.00 0.00 62.40 61.86 1x2l h SER 81 CO 0.00 0.23 -0.40 -0.62 -0.53 0.00 0.00 176.83 175.51 1x2l s ASP 82 N -6.28 -0.26 0.41 6.23 2.15 -1.20 -5.06 116.67 112.66 1x2l s ASP 82 Ca -0.01 0.48 0.09 0.00 0.43 0.00 0.00 52.55 53.54 1x2l s ASP 82 Cb 0.12 0.52 0.85 0.00 -0.30 0.00 0.00 42.92 44.11 1x2l s ASP 82 CO 0.63 -0.13 1.99 -0.08 -0.17 0.00 0.00 175.17 177.41 1x2l h GLU 83 N 5.53 0.33 -0.39 4.34 4.81 -1.85 -2.83 114.58 124.53 1x2l h GLU 83 Ca -0.26 -0.05 0.11 0.00 -0.13 0.00 0.00 59.36 59.03 1x2l h GLU 83 Cb 1.19 -0.06 -0.02 0.00 0.63 0.00 0.00 28.75 30.49 1x2l h GLU 83 CO 0.35 0.34 0.28 0.37 -0.73 0.00 0.00 179.01 179.61 1x2l h GLN 84 N 0.33 0.01 -0.46 1.92 5.75 -1.97 -1.06 115.11 119.62 1x2l h GLN 84 Ca 0.08 -0.00 -0.05 0.00 -0.15 0.00 0.00 58.65 58.53 1x2l h GLN 84 Cb 0.18 -0.00 -0.02 0.00 1.07 0.00 0.00 27.48 28.71 1x2l h GLN 84 CO 0.00 0.00 0.07 -0.91 -2.65 0.00 0.00 178.83 175.34 1x2l h ASN 85 N 0.01 0.67 0.75 -0.69 2.35 -1.75 0.13 115.58 117.05 1x2l h ASN 85 Ca 0.18 -0.13 -0.20 0.00 -0.55 0.00 0.00 56.30 55.61 1x2l h ASN 85 Cb 0.73 -0.18 -0.02 0.00 0.05 0.00 0.00 38.32 38.90 1x2l h ASN 85 CO -0.00 0.70 -0.92 1.62 -1.65 0.00 0.00 177.43 177.18 1x2l h VAL 86 N 0.69 1.57 -0.77 2.81 3.04 -1.40 -2.77 116.25 119.43 1x2l h VAL 86 Ca 0.15 -2.89 -0.02 0.00 -1.01 0.00 0.00 66.70 62.93 1x2l h VAL 86 Cb 0.33 2.61 -0.04 0.00 -2.01 0.00 0.00 31.29 32.18 1x2l h VAL 86 CO 0.01 0.83 0.41 -0.07 -1.01 0.00 0.00 177.57 177.73 1x2l h LEU 87 N 0.05 0.97 -0.92 3.16 3.38 -1.07 -1.39 115.31 119.49 1x2l h LEU 87 Ca -0.03 -0.11 -0.08 0.00 0.09 0.00 0.00 57.88 57.75 1x2l h LEU 87 Cb 1.59 -0.25 -0.02 0.00 0.09 0.00 0.00 40.66 42.07 1x2l h LEU 87 CO 0.13 0.81 -0.03 0.00 0.09 0.00 0.00 178.44 179.43 1x2l h ALA 88 N 1.21 1.10 -0.01 1.53 0.00 -0.78 -2.49 119.26 119.81 1x2l h ALA 88 Ca 0.27 -0.27 -0.08 0.00 0.00 0.00 0.00 54.91 54.83 1x2l h ALA 88 Cb 0.06 -0.18 -0.01 0.00 0.00 0.00 0.00 17.79 17.66 1x2l h ALA 88 CO -0.04 0.57 -0.35 -0.07 0.00 0.00 0.00 179.25 179.36 1x2l h LEU 89 N 0.70 0.03 -0.60 0.00 -0.00 -1.04 -2.45 115.31 111.95 1x2l h LEU 89 Ca 0.13 -0.01 -0.00 0.00 -0.00 0.00 0.00 57.88 58.00 1x2l h LEU 89 Cb 0.48 -0.01 -0.03 0.00 -0.00 0.00 0.00 40.66 41.11 1x2l h LEU 89 CO 0.02 0.37 0.36 0.03 -0.00 0.00 0.00 178.44 179.23 1x2l h ARG 90 N 0.02 0.82 -0.40 1.13 3.08 -0.81 -0.22 114.38 118.00 1x2l h ARG 90 Ca 0.00 -0.08 0.08 0.00 0.07 0.00 0.00 59.98 60.05 1x2l h ARG 90 Cb 0.63 -0.17 -0.07 0.00 0.08 0.00 0.00 29.97 30.44 1x2l h ARG 90 CO 0.05 0.60 -0.03 1.15 -1.07 0.00 0.00 179.97 180.67 1x2l h THR 91 N 0.81 0.67 -0.32 2.04 2.02 -1.36 -0.21 112.91 116.57 1x2l h THR 91 Ca 0.22 -0.03 -0.06 0.00 0.77 0.00 0.00 66.41 67.31 1x2l h THR 91 Cb -0.01 0.59 -0.02 0.00 -1.74 0.00 0.00 68.15 66.97 1x2l h THR 91 CO -0.04 0.01 -0.05 0.40 0.37 0.00 0.00 175.52 176.22 1x2l h ILE 92 N 0.08 1.21 -0.29 3.11 2.04 -1.29 -1.68 117.51 120.68 1x2l h ILE 92 Ca 0.20 -0.87 -0.10 0.00 1.00 0.00 0.00 64.86 65.09 1x2l h ILE 92 Cb 0.29 1.02 -0.01 0.00 -0.74 0.00 0.00 36.82 37.38 1x2l h ILE 92 CO -0.35 0.29 -0.23 -0.61 0.00 0.00 0.00 178.15 177.25 1x2l h GLN 93 N 0.48 0.55 -0.69 2.37 5.75 0.28 -1.28 115.11 122.57 1x2l h GLN 93 Ca 0.10 -0.21 -0.06 0.00 -0.15 0.00 0.00 58.65 58.33 1x2l h GLN 93 Cb 0.39 -0.03 -0.03 0.00 1.07 0.00 0.00 27.48 28.88 1x2l h GLN 93 CO 0.02 0.74 0.19 -0.39 -2.65 0.00 0.00 178.83 176.75 1x2l h VAL 94 N 0.49 1.25 0.00 2.39 -1.51 -0.58 -2.70 116.25 115.59 1x2l h VAL 94 Ca 0.07 -0.91 0.00 0.00 -1.23 0.00 0.00 66.70 64.64 1x2l h VAL 94 Cb 0.67 0.51 0.00 0.00 -2.13 0.00 0.00 31.29 30.34 1x2l h VAL 94 CO 0.05 0.35 0.00 0.54 -1.23 0.00 0.00 177.57 177.28 1x2l n ARG 95 N -4.25 0.81 -2.31 5.19 1.74 -0.58 -4.77 116.66 112.50 1x2l n ARG 95 Ca 0.05 0.00 -0.39 0.00 -0.77 0.00 0.00 57.85 56.75 1x2l n ARG 95 Cb 0.24 -1.10 -0.02 0.00 -1.02 0.00 0.00 32.46 30.55 1x2l n ARG 95 CO 0.00 0.00 0.00 0.45 -1.52 0.00 0.00 177.63 176.56 1x2l s SER 96 N -1.35 6.70 0.41 0.55 0.15 -0.63 -5.02 113.70 114.51 1x2l s SER 96 Ca 0.08 2.37 0.00 0.00 0.70 0.00 0.00 55.95 59.10 1x2l s SER 96 Cb 0.03 -2.62 0.00 0.00 -1.71 0.00 0.00 66.02 61.72 1x2l s SER 96 CO 0.06 -0.55 0.00 0.61 1.20 0.00 0.00 173.24 174.56 1x2l n GLY 97 N 0.74 -1.55 3.75 9.45 0.00 -1.26 -5.03 105.19 111.28 1x2l n GLY 97 Ca 0.03 -1.54 -0.33 0.00 0.00 0.00 0.00 46.02 44.18 1x2l n GLY 97 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1x2l s PRO 98 N -1.24 2.27 0.00 1.61 0.04 -1.26 -5.00 135.00 131.43 1x2l s PRO 98 Ca 0.00 1.44 0.00 0.00 0.04 0.00 0.00 61.00 62.48 1x2l s PRO 98 Cb 0.00 -1.88 0.00 0.00 0.04 0.00 0.00 34.50 32.66 1x2l s PRO 98 CO 0.00 -1.67 0.00 0.45 0.04 0.00 0.00 177.00 175.82 1x2l n SER 99 N -3.01 0.00 -3.85 6.66 2.88 -1.26 -5.19 113.62 109.85 1x2l n SER 99 Ca 0.11 0.00 -0.09 0.00 -1.33 0.00 0.00 58.87 57.55 1x2l n SER 99 Cb 0.52 0.00 -0.08 0.00 -0.75 0.00 0.00 64.21 63.90 1x2l n SER 99 CO 0.00 0.00 0.00 -0.55 -1.23 0.00 0.00 175.04 173.26 1x2l s SER 100 N 0.00 0.08 0.00 -3.46 0.15 -1.26 -5.22 113.70 103.99 1x2l s SER 100 Ca 0.00 -0.53 0.00 0.00 0.70 0.00 0.00 55.95 56.12 1x2l s SER 100 Cb 0.00 0.32 0.00 0.00 -1.71 0.00 0.00 66.02 64.63 1x2l s SER 100 CO 0.00 -0.66 0.00 0.61 1.20 0.00 0.00 173.24 174.39