#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3i1s s ARG 2 N 0.00 3.04 0.38 0.03 6.06 -1.26 -5.08 118.95 122.11 3i1s s ARG 2 Ca 0.00 -0.92 -0.18 0.00 -2.50 0.00 0.00 55.73 52.14 3i1s s ARG 2 Cb 0.00 -3.55 -0.10 0.00 0.06 0.00 0.00 34.95 31.36 3i1s s ARG 2 CO 0.00 -0.54 0.84 -1.01 -2.50 0.00 0.00 175.30 172.09 3i1s s HIS 3 N 1.54 3.35 0.00 5.12 3.76 -1.26 -3.75 115.29 124.05 3i1s s HIS 3 Ca 0.03 1.39 -0.04 0.00 -0.15 0.00 0.00 55.06 56.29 3i1s s HIS 3 Cb -0.18 -2.68 -0.00 0.00 1.11 0.00 0.00 32.58 30.83 3i1s s HIS 3 CO 0.05 -0.01 0.07 0.71 -0.85 0.00 0.00 174.74 174.71 3i1s s TYR 4 N -2.09 0.09 -0.20 1.40 2.02 -1.11 -2.16 117.35 115.30 3i1s s TYR 4 Ca 0.58 -0.19 -0.03 0.00 -0.37 0.00 0.00 57.07 57.05 3i1s s TYR 4 Cb -0.10 -0.08 -0.01 0.00 -0.40 0.00 0.00 41.96 41.37 3i1s s TYR 4 CO 0.16 -0.20 -0.06 -2.00 -1.57 0.00 0.00 175.55 171.88 3i1s s GLU 5 N -1.10 3.40 -0.10 -0.62 2.12 -1.26 -0.94 118.70 120.19 3i1s s GLU 5 Ca -0.12 -0.63 0.02 0.00 0.36 0.00 0.00 54.97 54.60 3i1s s GLU 5 Cb -0.07 -2.93 -0.02 0.00 0.26 0.00 0.00 34.13 31.37 3i1s s GLU 5 CO 0.00 -0.10 -0.16 0.42 -0.54 0.00 0.00 175.26 174.89 3i1s s ILE 6 N 1.21 2.84 -0.32 -3.70 1.09 -1.26 -2.25 121.20 118.80 3i1s s ILE 6 Ca 0.02 -0.76 -0.02 0.00 -1.10 0.00 0.00 60.65 58.80 3i1s s ILE 6 Cb -0.14 -2.15 0.12 0.00 -1.06 0.00 0.00 42.46 39.23 3i1s s ILE 6 CO -0.02 0.55 0.19 0.54 -0.10 0.00 0.00 174.94 176.10 3i1s s VAL 7 N 0.07 0.02 -0.04 2.92 0.11 -0.85 -1.95 120.40 120.66 3i1s s VAL 7 Ca -0.06 -1.26 0.00 0.00 -2.93 0.00 0.00 61.98 57.73 3i1s s VAL 7 Cb -0.15 -1.04 -0.03 0.00 -1.53 0.00 0.00 36.38 33.63 3i1s s VAL 7 CO 0.05 -0.85 -0.01 0.72 -3.33 0.00 0.00 175.10 171.67 3i1s s PHE 8 N 1.55 3.07 0.01 1.54 -0.12 -1.19 -2.65 117.98 120.19 3i1s s PHE 8 Ca 0.14 0.11 0.01 0.00 -0.05 0.00 0.00 56.93 57.14 3i1s s PHE 8 Cb -0.20 -1.72 -0.04 0.00 -0.63 0.00 0.00 43.02 40.44 3i1s s PHE 8 CO -0.16 0.44 0.02 -1.64 -0.05 0.00 0.00 175.22 173.83 3i1s s MET 9 N -1.17 2.83 0.34 1.99 -1.94 -0.98 -2.04 119.30 118.32 3i1s s MET 9 Ca 0.16 -0.61 0.07 0.00 -1.71 0.00 0.00 55.69 53.60 3i1s s MET 9 Cb -0.11 -2.70 -0.07 0.00 2.01 0.00 0.00 34.83 33.96 3i1s s MET 9 CO 0.06 0.62 -0.03 0.08 -0.01 0.00 0.00 175.02 175.74 3i1s s VAL 10 N -1.13 1.81 -0.20 -6.03 1.01 -1.12 -2.60 120.40 112.14 3i1s s VAL 10 Ca 0.21 -2.09 -0.21 0.00 0.00 0.00 0.00 61.98 59.89 3i1s s VAL 10 Cb -0.12 -2.72 -0.02 0.00 0.00 0.00 0.00 36.38 33.52 3i1s s VAL 10 CO 0.12 -0.13 0.66 -2.28 0.00 0.00 0.00 175.10 173.46 3i1s s HIS 11 N -2.88 3.38 0.52 5.22 2.46 -1.09 -2.52 115.29 120.38 3i1s s HIS 11 Ca 0.33 0.97 0.07 0.00 0.47 0.00 0.00 55.06 56.89 3i1s s HIS 11 Cb 0.06 -2.83 0.36 0.00 -0.13 0.00 0.00 32.58 30.05 3i1s s HIS 11 CO 0.15 -0.19 1.14 -1.00 -2.47 0.00 0.00 174.74 172.37 3i1s h PRO 12 N 7.47 0.00 0.12 2.88 0.13 -1.94 -0.15 132.00 140.52 3i1s h PRO 12 Ca -0.31 0.00 0.02 0.00 -0.87 0.00 0.00 66.00 64.84 3i1s h PRO 12 Cb 1.14 0.00 -0.04 0.00 0.13 0.00 0.00 31.00 32.23 3i1s h PRO 12 CO 0.78 0.00 -0.37 -0.44 -0.23 0.00 0.00 178.00 177.74 3i1s h ASP 13 N 0.00 -1.08 -0.52 1.44 3.45 -1.97 -2.93 116.42 114.80 3i1s h ASP 13 Ca 0.00 0.12 -0.17 0.00 0.43 0.00 0.00 57.03 57.41 3i1s h ASP 13 Cb 1.50 0.41 -0.10 0.00 -0.56 0.00 0.00 39.33 40.58 3i1s h ASP 13 CO 0.00 -0.45 0.22 0.00 -1.57 0.00 0.00 179.24 177.43 3i1s n GLN 14 N -5.45 2.75 0.00 3.56 1.13 -0.07 -4.54 117.38 114.77 3i1s n GLN 14 Ca -0.07 -2.07 0.01 0.00 -1.94 0.00 0.00 57.00 52.94 3i1s n GLN 14 Cb 0.36 -1.91 0.06 0.00 0.11 0.00 0.00 30.24 28.86 3i1s n GLN 14 CO 0.00 0.00 0.00 0.45 -1.44 0.00 0.00 177.06 176.07 3i1s n SER 15 N -0.08 0.00 -1.03 1.08 2.88 -1.11 -0.33 113.62 115.03 3i1s n SER 15 Ca 0.29 0.21 0.09 0.00 -1.33 0.00 0.00 58.87 58.13 3i1s n SER 15 Cb 1.09 -0.24 0.25 0.00 -0.75 0.00 0.00 64.21 64.55 3i1s n SER 15 CO 0.00 0.00 0.00 -1.84 -1.23 0.00 0.00 175.04 171.97 3i1s n GLU 16 N -1.24 2.93 -0.02 -1.46 0.00 -1.26 -4.20 120.64 115.39 3i1s n GLU 16 Ca 0.01 -2.43 0.04 0.00 0.00 0.00 0.00 57.16 54.79 3i1s n GLU 16 Cb 0.02 -1.49 -0.11 0.00 0.00 0.00 0.00 31.44 29.86 3i1s n GLU 16 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 177.13 178.17 3i1s n GLN 17 N 0.95 0.72 0.03 3.44 6.02 0.55 -4.68 117.38 124.41 3i1s n GLN 17 Ca 0.19 -0.10 -0.11 0.00 -0.01 0.00 0.00 57.00 56.96 3i1s n GLN 17 Cb 0.58 -1.33 -0.04 0.00 1.02 0.00 0.00 30.24 30.47 3i1s n GLN 17 CO 0.00 0.00 0.00 0.28 -1.01 0.00 0.00 177.06 176.33 3i1s h VAL 18 N 0.00 0.33 -0.49 5.09 2.07 -1.73 0.15 116.25 121.67 3i1s h VAL 18 Ca -0.07 0.00 0.14 0.00 0.82 0.00 0.00 66.70 67.59 3i1s h VAL 18 Cb 0.86 0.33 -0.02 0.00 -1.52 0.00 0.00 31.29 30.94 3i1s h VAL 18 CO 0.00 0.00 0.37 1.55 0.02 0.00 0.00 177.57 179.52 3i1s h PRO 19 N -0.41 0.00 0.00 1.57 0.13 -1.84 0.68 132.00 132.13 3i1s h PRO 19 Ca 0.08 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.21 3i1s h PRO 19 Cb 0.53 0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.66 3i1s h PRO 19 CO -0.29 0.00 -0.21 0.78 -0.23 0.00 0.00 178.00 178.05 3i1s h GLY 20 N 0.00 0.00 0.49 1.56 0.00 -1.25 -3.20 103.07 100.68 3i1s h GLY 20 Ca 0.24 0.00 -0.11 0.00 0.00 0.00 0.00 47.33 47.46 3i1s h GLY 20 CO -0.00 0.00 -0.44 -0.33 0.00 0.00 0.00 176.54 175.76 3i1s h MET 21 N 0.00 0.22 0.27 4.80 2.86 0.29 -3.26 114.93 120.10 3i1s h MET 21 Ca 0.00 -0.30 0.00 0.00 -2.06 0.00 0.00 59.70 57.35 3i1s h MET 21 Cb 0.89 0.10 -0.04 0.00 0.06 0.00 0.00 31.60 32.62 3i1s h MET 21 CO 0.00 1.07 -0.52 0.82 1.06 0.00 0.00 176.91 179.35 3i1s h ILE 22 N -0.50 0.00 -0.59 -1.22 1.08 -1.04 0.16 117.51 115.40 3i1s h ILE 22 Ca -0.07 0.00 0.11 0.00 -0.39 0.00 0.00 64.86 64.51 3i1s h ILE 22 Cb 1.27 0.00 -0.12 0.00 -3.07 0.00 0.00 36.82 34.90 3i1s h ILE 22 CO 0.08 0.00 -0.28 1.05 -0.69 0.00 0.00 178.15 178.32 3i1s h GLU 23 N -0.85 -0.12 -0.83 2.37 4.11 -1.72 0.38 114.58 117.92 3i1s h GLU 23 Ca -0.03 0.01 0.05 0.00 0.07 0.00 0.00 59.36 59.46 3i1s h GLU 23 Cb 0.80 0.03 -0.06 0.00 0.50 0.00 0.00 28.75 30.02 3i1s h GLU 23 CO -0.20 -0.08 0.51 -0.09 0.07 0.00 0.00 179.01 179.22 3i1s h ARG 24 N -0.12 0.93 -0.05 1.06 2.43 -1.47 0.32 114.38 117.48 3i1s h ARG 24 Ca 0.25 -0.06 -0.02 0.00 -0.81 0.00 0.00 59.98 59.35 3i1s h ARG 24 Cb 0.53 -0.21 -0.00 0.00 -0.42 0.00 0.00 29.97 29.87 3i1s h ARG 24 CO -0.66 0.61 -0.03 1.88 -1.51 0.00 0.00 179.97 180.26 3i1s h TYR 25 N 0.95 0.13 0.00 2.20 0.99 0.15 -2.09 116.97 119.30 3i1s h TYR 25 Ca 0.35 -0.03 -0.02 0.00 2.00 0.00 0.00 58.73 61.03 3i1s h TYR 25 Cb 0.13 -0.03 -0.00 0.00 1.00 0.00 0.00 36.73 37.83 3i1s h TYR 25 CO -0.03 0.52 -0.08 1.79 -0.00 0.00 0.00 178.16 180.36 3i1s h THR 26 N -0.31 0.59 -0.22 -2.88 1.35 -0.10 0.81 112.91 112.15 3i1s h THR 26 Ca 0.01 -0.34 0.00 0.00 -0.55 0.00 0.00 66.41 65.53 3i1s h THR 26 Cb 0.50 1.21 0.00 0.00 -1.73 0.00 0.00 68.15 68.13 3i1s h THR 26 CO 0.01 0.08 0.00 0.00 -0.25 0.00 0.00 175.52 175.36 3i1s n ALA 27 N -2.31 2.92 0.00 6.62 0.00 0.11 -0.64 120.51 127.21 3i1s n ALA 27 Ca -0.02 -0.67 0.00 0.00 0.00 0.00 0.00 53.44 52.75 3i1s n ALA 27 Cb 0.18 -1.04 0.00 0.00 0.00 0.00 0.00 19.45 18.59 3i1s n ALA 27 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3i1s n ALA 28 N 0.25 0.95 -0.09 0.00 0.00 0.24 -4.04 120.51 117.81 3i1s n ALA 28 Ca 0.10 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.54 3i1s n ALA 28 Cb 0.54 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.99 3i1s n ALA 28 CO 0.00 0.00 0.00 -0.89 0.00 0.00 0.00 177.50 176.61 3i1s n ILE 29 N -0.68 0.00 0.34 0.00 -0.00 0.11 -3.99 119.36 115.14 3i1s n ILE 29 Ca 0.00 0.46 0.14 0.00 -0.00 0.00 0.00 62.75 63.34 3i1s n ILE 29 Cb 0.00 -1.42 0.59 0.00 -0.00 0.00 0.00 39.64 38.81 3i1s n ILE 29 CO 0.00 0.00 0.00 0.74 -0.00 0.00 0.00 176.55 177.29 3i1s h THR 30 N 0.00 0.00 0.00 1.39 2.02 -1.00 0.28 112.91 115.60 3i1s h THR 30 Ca 0.00 -0.27 0.00 0.00 0.77 0.00 0.00 66.41 66.91 3i1s h THR 30 Cb 0.00 1.06 0.00 0.00 -1.74 0.00 0.00 68.15 67.47 3i1s h THR 30 CO 0.00 0.00 0.00 0.61 0.37 0.00 0.00 175.52 176.50 3i1s n GLY 31 N -0.18 1.59 0.16 2.16 0.00 -0.97 -2.69 105.19 105.26 3i1s n GLY 31 Ca 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.03 3i1s n GLY 31 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3i1s n ALA 32 N 0.11 1.31 -2.11 4.61 0.00 0.88 -4.62 120.51 120.69 3i1s n ALA 32 Ca 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 53.44 53.43 3i1s n ALA 32 Cb 0.30 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.75 3i1s n ALA 32 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.50 177.89 3i1s n GLU 33 N 0.00 -1.63 -3.21 0.00 4.71 -0.57 -4.93 120.64 115.02 3i1s n GLU 33 Ca 0.00 1.57 0.00 0.00 -0.01 0.00 0.00 57.16 58.73 3i1s n GLU 33 Cb 0.49 -3.26 -0.01 0.00 -1.01 0.00 0.00 31.44 27.65 3i1s n GLU 33 CO 0.00 0.00 0.00 0.20 0.09 0.00 0.00 177.13 177.42 3i1s s GLY 34 N -1.02 -1.20 -0.72 0.62 0.00 -1.10 -4.72 107.32 99.18 3i1s s GLY 34 Ca 0.03 0.26 -0.25 0.00 0.00 0.00 0.00 44.72 44.76 3i1s s GLY 34 CO 0.39 3.62 2.42 0.28 0.00 0.00 0.00 173.10 179.81 3i1s n LYS 35 N 4.54 0.62 -2.05 2.90 5.02 -1.26 -3.96 118.16 123.96 3i1s n LYS 35 Ca 0.10 -0.32 -0.28 0.00 -2.02 0.00 0.00 58.31 55.79 3i1s n LYS 35 Cb 0.56 -3.03 -0.05 0.00 -0.02 0.00 0.00 35.03 32.49 3i1s n LYS 35 CO 0.00 0.00 0.00 0.42 -0.52 0.00 0.00 177.40 177.30 3i1s s ILE 36 N 11.46 3.44 -1.45 -0.18 1.01 -1.26 -4.29 121.20 129.93 3i1s s ILE 36 Ca 1.05 -0.30 0.09 0.00 0.00 0.00 0.00 60.65 61.49 3i1s s ILE 36 Cb -0.37 -4.01 0.17 0.00 0.01 0.00 0.00 42.46 38.26 3i1s s ILE 36 CO 0.26 -0.96 1.17 1.41 0.00 0.00 0.00 174.94 176.82 3i1s n HIS 37 N 13.75 0.00 -3.86 3.97 8.25 -1.24 -4.80 115.22 131.28 3i1s n HIS 37 Ca 0.37 0.00 0.03 0.00 -0.26 0.00 0.00 57.72 57.87 3i1s n HIS 37 Cb 0.48 -0.27 0.01 0.00 1.12 0.00 0.00 29.99 31.32 3i1s n HIS 37 CO 0.00 0.00 0.00 -0.98 0.64 0.00 0.00 176.34 176.00 3i1s s ARG 38 N -2.55 0.24 0.00 -0.41 1.04 -1.24 -4.53 118.95 111.50 3i1s s ARG 38 Ca 0.09 -0.15 0.00 0.00 -1.04 0.00 0.00 55.73 54.63 3i1s s ARG 38 Cb 0.06 0.07 0.00 0.00 -2.04 0.00 0.00 34.95 33.04 3i1s s ARG 38 CO 0.14 -0.11 0.00 -0.11 -0.04 0.00 0.00 175.30 175.18 3i1s n LEU 39 N -0.78 0.00 -4.05 -1.89 7.94 -1.23 -4.49 117.00 112.51 3i1s n LEU 39 Ca -0.00 0.00 -0.11 0.00 -1.11 0.00 0.00 56.01 54.78 3i1s n LEU 39 Cb 0.60 0.00 -0.11 0.00 0.53 0.00 0.00 43.42 44.44 3i1s n LEU 39 CO 0.14 0.00 -0.39 -1.61 -1.11 0.00 0.00 177.39 174.42 3i1s s GLU 40 N 0.00 0.49 -0.35 1.96 0.41 -1.26 -5.00 118.70 114.95 3i1s s GLU 40 Ca 0.00 -0.77 0.03 0.00 -0.41 0.00 0.00 54.97 53.81 3i1s s GLU 40 Cb 0.00 -0.14 0.10 0.00 -1.78 0.00 0.00 34.13 32.31 3i1s s GLU 40 CO 0.00 0.01 0.08 0.34 -0.49 0.00 0.00 175.26 175.20 3i1s s ASP 41 N -1.70 4.87 0.19 -0.19 3.68 -1.26 -0.79 116.67 121.48 3i1s s ASP 41 Ca -0.10 -2.13 -0.17 0.00 2.13 0.00 0.00 52.55 52.28 3i1s s ASP 41 Cb -0.08 -1.67 0.17 0.00 -1.45 0.00 0.00 42.92 39.89 3i1s s ASP 41 CO -0.01 -0.41 1.61 -0.50 0.13 0.00 0.00 175.17 175.99 3i1s h TRP 42 N 7.70 -0.60 0.00 -5.34 4.06 -1.93 -3.48 115.95 116.37 3i1s h TRP 42 Ca -0.06 0.06 0.00 0.00 2.06 0.00 0.00 58.89 60.95 3i1s h TRP 42 Cb 1.03 0.35 0.00 0.00 -1.00 0.00 0.00 29.16 29.53 3i1s h TRP 42 CO 0.48 -0.32 0.00 0.41 -3.56 0.00 0.00 178.44 175.45 3i1s n GLY 43 N -1.43 1.45 0.00 1.49 0.00 -1.25 -4.90 105.19 100.56 3i1s n GLY 43 Ca 0.05 -1.25 0.00 0.00 0.00 0.00 0.00 46.02 44.83 3i1s n GLY 43 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 173.32 171.19 3i1s n ARG 44 N 2.97 0.00 -3.49 1.61 0.00 -1.26 -4.60 116.66 111.89 3i1s n ARG 44 Ca 0.00 0.00 -0.22 0.00 -0.00 0.00 0.00 57.85 57.63 3i1s n ARG 44 Cb 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 32.46 32.45 3i1s n ARG 44 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 177.63 178.13 3i1s s ARG 45 N 0.00 3.32 0.49 -0.14 3.52 0.89 -4.74 118.95 122.28 3i1s s ARG 45 Ca 0.00 -0.63 -0.18 0.00 -0.13 0.00 0.00 55.73 54.79 3i1s s ARG 45 Cb 0.00 -2.74 -0.09 0.00 -1.56 0.00 0.00 34.95 30.56 3i1s s ARG 45 CO 0.00 0.13 0.98 -1.14 -0.81 0.00 0.00 175.30 174.46 3i1s s GLN 46 N -4.24 4.01 0.39 5.12 2.00 -1.26 -0.02 119.66 125.67 3i1s s GLN 46 Ca 0.41 1.04 0.08 0.00 -2.00 0.00 0.00 55.36 54.88 3i1s s GLN 46 Cb -0.09 -2.14 -0.03 0.00 0.80 0.00 0.00 33.01 31.54 3i1s s GLN 46 CO 0.33 -0.22 0.29 -0.51 -0.50 0.00 0.00 175.29 174.69 3i1s s LEU 47 N -3.76 3.35 -0.17 3.68 1.43 -1.25 -4.83 118.68 117.13 3i1s s LEU 47 Ca 0.60 -0.78 0.04 0.00 -1.03 0.00 0.00 54.13 52.96 3i1s s LEU 47 Cb -0.10 -1.91 -0.13 0.00 0.03 0.00 0.00 46.19 44.07 3i1s s LEU 47 CO 0.25 -0.54 -0.12 0.00 0.23 0.00 0.00 176.35 176.17 3i1s n ALA 48 N -1.40 1.62 -3.27 4.21 0.00 -1.26 -4.96 120.51 115.44 3i1s n ALA 48 Ca 0.01 -0.81 -0.24 0.00 0.00 0.00 0.00 53.44 52.40 3i1s n ALA 48 Cb 0.62 0.05 -0.16 0.00 0.00 0.00 0.00 19.45 19.96 3i1s n ALA 48 CO 0.00 0.00 0.00 1.52 0.00 0.00 0.00 177.50 179.02 3i1s s TYR 49 N -2.36 1.33 -0.77 0.00 1.13 -1.26 -5.07 117.35 110.36 3i1s s TYR 49 Ca -0.21 -0.43 -0.18 0.00 -1.41 0.00 0.00 57.07 54.84 3i1s s TYR 49 Cb 0.06 -0.96 -0.18 0.00 -1.10 0.00 0.00 41.96 39.77 3i1s s TYR 49 CO 0.45 -0.21 2.00 -0.35 -2.51 0.00 0.00 175.55 174.94 3i1s n PRO 50 N 3.58 0.20 -2.61 -3.49 -0.04 -1.26 -4.92 135.00 126.46 3i1s n PRO 50 Ca -0.21 -0.74 -0.43 0.00 -0.04 0.00 0.00 63.50 62.08 3i1s n PRO 50 Cb 0.52 -2.67 -0.02 0.00 -0.04 0.00 0.00 33.50 31.30 3i1s n PRO 50 CO 0.00 0.00 0.00 0.42 -0.04 0.00 0.00 175.50 175.88 3i1s s ILE 51 N 9.54 4.25 -0.82 0.52 1.01 -1.20 -3.31 121.20 131.18 3i1s s ILE 51 Ca 0.80 1.30 0.00 0.00 0.00 0.00 0.00 60.65 62.75 3i1s s ILE 51 Cb -0.24 -4.58 0.00 0.00 0.01 0.00 0.00 42.46 37.66 3i1s s ILE 51 CO 0.20 -0.93 0.00 0.59 0.00 0.00 0.00 174.94 174.80 3i1s n ASN 52 N 7.69 -5.49 0.00 3.58 3.02 -1.26 -0.52 115.26 122.28 3i1s n ASN 52 Ca 0.12 0.19 0.00 0.00 -0.03 0.00 0.00 54.58 54.86 3i1s n ASN 52 Cb 0.49 -3.68 0.00 0.00 -0.61 0.00 0.00 39.78 35.98 3i1s n ASN 52 CO 0.00 0.00 0.00 1.17 -2.62 0.00 0.00 177.26 175.81 3i1s n LYS 53 N -0.69 0.00 -1.48 3.52 0.00 -1.21 -5.06 118.16 113.24 3i1s n LYS 53 Ca -0.08 0.00 -0.43 0.00 0.00 0.00 0.00 58.31 57.81 3i1s n LYS 53 Cb 0.51 -0.15 0.00 0.00 0.00 0.00 0.00 35.03 35.40 3i1s n LYS 53 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.40 178.68 3i1s n LEU 54 N 0.00 0.40 -0.66 3.14 7.99 0.33 -4.88 117.00 123.33 3i1s n LEU 54 Ca 0.00 0.98 0.06 0.00 -0.01 0.00 0.00 56.01 57.04 3i1s n LEU 54 Cb 0.00 -1.15 0.13 0.00 -0.11 0.00 0.00 43.42 42.29 3i1s n LEU 54 CO 0.00 -2.53 0.33 1.41 -1.51 0.00 0.00 177.39 175.10 3i1s n HIS 55 N -0.58 0.00 -3.61 -1.77 8.25 -1.26 -3.26 115.22 112.99 3i1s n HIS 55 Ca 0.12 -1.03 -0.05 0.00 -0.26 0.00 0.00 57.72 56.50 3i1s n HIS 55 Cb 0.37 -0.19 -0.03 0.00 1.12 0.00 0.00 29.99 31.26 3i1s n HIS 55 CO 0.00 0.00 0.00 0.15 0.64 0.00 0.00 176.34 177.13 3i1s s LYS 56 N -2.16 0.29 -0.15 -0.41 1.02 -1.26 -3.74 119.74 113.33 3i1s s LYS 56 Ca 0.32 -0.01 -0.29 0.00 0.02 0.00 0.00 55.97 56.01 3i1s s LYS 56 Cb 0.32 0.14 0.10 0.00 -0.52 0.00 0.00 37.83 37.86 3i1s s LYS 56 CO -0.06 -0.11 0.84 0.00 -0.92 0.00 0.00 175.35 175.10 3i1s s ALA 57 N -1.63 -1.85 -0.89 5.17 0.00 0.97 -4.53 121.76 119.00 3i1s s ALA 57 Ca 0.07 1.58 -0.21 0.00 0.00 0.00 0.00 51.96 53.39 3i1s s ALA 57 Cb -0.01 -0.59 0.09 0.00 0.00 0.00 0.00 23.12 22.61 3i1s s ALA 57 CO -0.04 -0.33 1.20 -1.58 0.00 0.00 0.00 175.76 175.01 3i1s s HIS 58 N -0.77 2.80 0.74 0.00 2.46 -1.05 0.30 115.29 119.78 3i1s s HIS 58 Ca -0.05 -0.97 -0.13 0.00 0.47 0.00 0.00 55.06 54.38 3i1s s HIS 58 Cb -0.01 -4.43 0.04 0.00 -0.13 0.00 0.00 32.58 28.05 3i1s s HIS 58 CO 0.04 -1.69 1.12 0.71 -2.47 0.00 0.00 174.74 172.44 3i1s s TYR 59 N 3.83 2.44 -0.06 3.88 1.51 -1.26 -2.79 117.35 124.89 3i1s s TYR 59 Ca 0.35 1.58 -0.04 0.00 -1.01 0.00 0.00 57.07 57.95 3i1s s TYR 59 Cb -0.06 -3.18 0.02 0.00 -0.11 0.00 0.00 41.96 38.64 3i1s s TYR 59 CO -0.04 -1.95 0.15 0.08 -1.11 0.00 0.00 175.55 172.68 3i1s s VAL 60 N -2.54 -0.02 0.52 0.71 1.01 -0.87 -3.59 120.40 115.63 3i1s s VAL 60 Ca 0.66 0.07 0.04 0.00 0.00 0.00 0.00 61.98 62.74 3i1s s VAL 60 Cb -0.20 -0.23 0.04 0.00 0.00 0.00 0.00 36.38 35.98 3i1s s VAL 60 CO 0.49 0.03 0.73 -0.22 0.00 0.00 0.00 175.10 176.13 3i1s s LEU 61 N 0.53 3.36 0.00 3.92 1.98 0.03 -3.17 118.68 125.33 3i1s s LEU 61 Ca -0.04 -0.21 0.00 0.00 -2.89 0.00 0.00 54.13 51.00 3i1s s LEU 61 Cb -0.05 -2.68 0.00 0.00 0.66 0.00 0.00 46.19 44.12 3i1s s LEU 61 CO -0.02 -1.09 0.00 0.80 -1.89 0.00 0.00 176.35 174.15 3i1s n MET 62 N -2.22 0.00 -3.15 1.98 0.00 -0.82 -4.22 117.12 108.68 3i1s n MET 62 Ca 0.09 0.00 -0.07 0.00 -0.00 0.00 0.00 57.70 57.72 3i1s n MET 62 Cb 0.60 0.00 0.03 0.00 0.00 0.00 0.00 33.22 33.85 3i1s n MET 62 CO 0.00 0.00 0.00 0.09 0.00 0.00 0.00 175.97 176.06 3i1s n ASN 63 N -0.74 -7.30 -0.68 6.12 4.13 -1.20 -3.50 115.26 112.09 3i1s n ASN 63 Ca 0.00 -0.34 0.00 0.00 1.68 0.00 0.00 54.58 55.92 3i1s n ASN 63 Cb 0.00 -5.25 0.00 0.00 -1.54 0.00 0.00 39.78 32.99 3i1s n ASN 63 CO 0.00 0.00 0.00 1.33 0.28 0.00 0.00 177.26 178.87 3i1s n VAL 64 N -2.39 0.00 -2.68 2.41 0.24 -0.11 -3.69 118.33 112.11 3i1s n VAL 64 Ca -0.03 0.00 -0.08 0.00 -2.04 0.00 0.00 64.34 62.19 3i1s n VAL 64 Cb 0.55 -1.19 0.06 0.00 -1.47 0.00 0.00 33.84 31.78 3i1s n VAL 64 CO 0.00 0.00 0.00 1.21 -2.14 0.00 0.00 176.83 175.90 3i1s n GLU 65 N -0.07 1.20 -2.38 7.34 2.13 -1.26 -2.74 120.64 124.85 3i1s n GLU 65 Ca 0.00 -2.86 -0.43 0.00 0.66 0.00 0.00 57.16 54.53 3i1s n GLU 65 Cb 0.00 -0.92 -0.02 0.00 0.27 0.00 0.00 31.44 30.76 3i1s n GLU 65 CO 0.00 0.00 0.00 0.00 -0.41 0.00 0.00 177.13 176.72 3i1s s ALA 66 N -2.26 3.09 -0.25 4.31 0.00 -1.25 -4.56 121.76 120.86 3i1s s ALA 66 Ca 0.25 -0.16 -0.37 0.00 0.00 0.00 0.00 51.96 51.68 3i1s s ALA 66 Cb 0.44 -3.92 -0.13 0.00 0.00 0.00 0.00 23.12 19.50 3i1s s ALA 66 CO -0.00 -2.31 1.91 -0.35 0.00 0.00 0.00 175.76 175.01 3i1s n PRO 67 N 7.97 1.42 0.00 0.00 -0.04 -1.26 -4.41 135.00 138.68 3i1s n PRO 67 Ca 0.16 0.49 0.00 0.00 -0.04 0.00 0.00 63.50 64.11 3i1s n PRO 67 Cb 0.48 -2.35 0.00 0.00 -0.04 0.00 0.00 33.50 31.58 3i1s n PRO 67 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 3i1s n GLN 68 N 6.54 0.00 -0.47 0.54 0.00 -1.26 -0.18 117.38 122.55 3i1s n GLN 68 Ca 0.30 0.00 0.39 0.00 0.00 0.00 0.00 57.00 57.68 3i1s n GLN 68 Cb 0.20 0.00 0.69 0.00 0.00 0.00 0.00 30.24 31.13 3i1s n GLN 68 CO 0.00 0.00 0.00 0.93 0.00 0.00 0.00 177.06 177.99 3i1s h GLU 69 N 0.00 0.09 0.00 2.61 5.08 -2.02 0.88 114.58 121.21 3i1s h GLU 69 Ca 0.00 -0.01 0.00 0.00 -1.00 0.00 0.00 59.36 58.35 3i1s h GLU 69 Cb 0.00 -0.02 0.00 0.00 0.50 0.00 0.00 28.75 29.23 3i1s h GLU 69 CO 0.00 0.06 -1.14 1.33 -1.00 0.00 0.00 179.01 178.26 3i1s n VAL 70 N -4.43 0.00 0.13 3.13 0.24 0.75 -4.02 118.33 114.13 3i1s n VAL 70 Ca 0.35 -0.10 0.01 0.00 -2.04 0.00 0.00 64.34 62.57 3i1s n VAL 70 Cb 1.47 0.83 0.02 0.00 -1.47 0.00 0.00 33.84 34.69 3i1s n VAL 70 CO 0.00 0.00 0.00 -0.29 -2.14 0.00 0.00 176.83 174.40 3i1s h ILE 71 N 0.00 1.01 -0.67 1.34 6.09 -0.93 -2.19 117.51 122.17 3i1s h ILE 71 Ca 0.00 -2.38 -0.02 0.00 -1.37 0.00 0.00 64.86 61.09 3i1s h ILE 71 Cb 0.57 2.47 -0.03 0.00 0.47 0.00 0.00 36.82 40.29 3i1s h ILE 71 CO 0.00 0.57 0.33 0.44 -3.07 0.00 0.00 178.15 176.42 3i1s h ASP 72 N 0.00 0.86 0.00 2.19 5.19 -1.63 0.37 116.42 123.41 3i1s h ASP 72 Ca -0.01 -0.12 0.00 0.00 -0.62 0.00 0.00 57.03 56.28 3i1s h ASP 72 Cb 1.42 -0.22 0.00 0.00 0.18 0.00 0.00 39.33 40.71 3i1s h ASP 72 CO 0.08 0.74 0.00 -0.62 -3.12 0.00 0.00 179.24 176.32 3i1s n GLU 73 N -4.48 0.00 -0.29 3.56 -0.58 -1.11 -0.32 120.64 117.42 3i1s n GLU 73 Ca 0.05 0.58 0.06 0.00 -0.42 0.00 0.00 57.16 57.43 3i1s n GLU 73 Cb 0.12 -1.35 0.17 0.00 -0.57 0.00 0.00 31.44 29.80 3i1s n GLU 73 CO 0.00 0.00 0.00 1.25 -0.48 0.00 0.00 177.13 177.90 3i1s h LEU 74 N 0.00 -0.52 0.06 -4.62 5.85 -1.30 0.10 115.31 114.89 3i1s h LEU 74 Ca 0.00 0.23 0.00 0.00 0.84 0.00 0.00 57.88 58.95 3i1s h LEU 74 Cb 0.00 0.43 -0.01 0.00 0.37 0.00 0.00 40.66 41.45 3i1s h LEU 74 CO 0.00 -0.25 -0.14 -0.33 -0.34 0.00 0.00 178.44 177.39 3i1s h GLU 75 N 0.05 -0.21 -0.43 1.25 4.39 -0.09 -3.15 114.58 116.40 3i1s h GLU 75 Ca 0.45 0.01 0.03 0.00 0.34 0.00 0.00 59.36 60.19 3i1s h GLU 75 Cb 0.78 0.05 -0.03 0.00 -0.10 0.00 0.00 28.75 29.45 3i1s h GLU 75 CO -0.78 -0.14 0.23 1.79 -1.16 0.00 0.00 179.01 178.95 3i1s h THR 76 N -0.22 1.00 -0.47 1.13 1.35 0.58 -1.81 112.91 114.48 3i1s h THR 76 Ca -0.01 -0.16 0.14 0.00 -0.55 0.00 0.00 66.41 65.83 3i1s h THR 76 Cb 0.21 0.50 -0.02 0.00 -1.73 0.00 0.00 68.15 67.10 3i1s h THR 76 CO -0.06 0.08 0.53 0.74 -0.25 0.00 0.00 175.52 176.56 3i1s h THR 77 N 0.46 0.31 -0.11 6.82 2.02 -0.87 -1.85 112.91 119.69 3i1s h THR 77 Ca 0.18 0.00 -0.01 0.00 0.77 0.00 0.00 66.41 67.35 3i1s h THR 77 Cb 0.06 0.57 -0.00 0.00 -1.74 0.00 0.00 68.15 67.04 3i1s h THR 77 CO -0.11 0.00 0.04 -0.26 0.37 0.00 0.00 175.52 175.56 3i1s h PHE 78 N 0.00 0.17 0.33 3.16 0.04 -1.28 -2.78 116.94 116.58 3i1s h PHE 78 Ca 0.22 -0.01 -0.01 0.00 2.80 0.00 0.00 57.97 60.97 3i1s h PHE 78 Cb 1.28 -0.05 -0.02 0.00 2.20 0.00 0.00 35.95 39.37 3i1s h PHE 78 CO 0.00 0.28 -0.36 0.00 -0.60 0.00 0.00 178.31 177.62 3i1s h ARG 79 N 0.01 -0.68 0.00 1.51 3.08 -1.47 -1.40 114.38 115.43 3i1s h ARG 79 Ca 0.04 0.05 0.00 0.00 0.07 0.00 0.00 59.98 60.13 3i1s h ARG 79 Cb 0.19 0.15 0.00 0.00 0.08 0.00 0.00 29.97 30.39 3i1s h ARG 79 CO -0.00 -0.45 0.16 0.74 -1.07 0.00 0.00 179.97 179.35 3i1s h PHE 80 N -0.70 0.00 -1.92 3.04 -1.00 -1.65 -3.25 116.94 111.46 3i1s h PHE 80 Ca -0.04 0.00 -0.67 0.00 2.81 0.00 0.00 57.97 60.07 3i1s h PHE 80 Cb 0.62 0.00 -0.15 0.00 3.61 0.00 0.00 35.95 40.03 3i1s h PHE 80 CO -0.23 0.00 1.18 1.21 -1.61 0.00 0.00 178.31 178.87 3i1s s ASN 81 N -3.93 6.67 0.14 2.17 3.04 -0.53 -4.84 114.94 117.66 3i1s s ASN 81 Ca -0.02 -2.05 0.14 0.00 0.04 0.00 0.00 52.86 50.97 3i1s s ASN 81 Cb 0.06 -2.46 0.66 0.00 -1.54 0.00 0.00 41.25 37.98 3i1s s ASN 81 CO 0.19 -1.15 1.44 -0.67 -3.04 0.00 0.00 177.10 173.88 3i1s n ASP 82 N 7.18 0.29 0.14 -4.21 -0.08 -1.23 -0.67 116.55 117.97 3i1s n ASP 82 Ca 0.30 0.60 0.12 0.00 -1.51 0.00 0.00 54.79 54.30 3i1s n ASP 82 Cb 0.49 -0.65 0.52 0.00 2.34 0.00 0.00 41.12 43.82 3i1s n ASP 82 CO 0.00 0.00 0.00 0.00 0.12 0.00 0.00 177.20 177.32 3i1s n ALA 83 N -1.63 1.47 -2.65 -1.67 0.00 -1.26 -4.68 120.51 110.10 3i1s n ALA 83 Ca 0.01 0.12 -0.30 0.00 0.00 0.00 0.00 53.44 53.27 3i1s n ALA 83 Cb 0.10 -1.37 -0.09 0.00 0.00 0.00 0.00 19.45 18.10 3i1s n ALA 83 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.50 178.04 3i1s s VAL 84 N -3.39 3.79 0.00 0.00 0.11 0.16 -2.68 120.40 118.38 3i1s s VAL 84 Ca 0.02 -1.10 0.00 0.00 -2.93 0.00 0.00 61.98 57.97 3i1s s VAL 84 Cb 0.08 -2.80 0.00 0.00 -1.53 0.00 0.00 36.38 32.14 3i1s s VAL 84 CO 0.33 0.11 0.00 2.30 -3.33 0.00 0.00 175.10 174.51 3i1s n ILE 85 N 0.59 0.00 -2.18 7.04 -5.35 -1.07 -4.93 119.36 113.45 3i1s n ILE 85 Ca -0.12 0.00 -0.43 0.00 -0.27 0.00 0.00 62.75 61.94 3i1s n ILE 85 Cb 0.52 0.00 -0.02 0.00 -1.74 0.00 0.00 39.64 38.40 3i1s n ILE 85 CO 0.00 0.00 0.00 -0.13 -1.76 0.00 0.00 176.55 174.66 3i1s s ARG 86 N 1.92 4.12 0.03 6.28 1.81 -1.26 -4.93 118.95 126.92 3i1s s ARG 86 Ca 0.00 1.89 0.04 0.00 -1.72 0.00 0.00 55.73 55.94 3i1s s ARG 86 Cb 0.00 -3.92 -0.02 0.00 -0.45 0.00 0.00 34.95 30.57 3i1s s ARG 86 CO 0.00 -0.88 -0.13 -1.54 -0.68 0.00 0.00 175.30 172.07 3i1s s SER 87 N 3.02 1.48 0.08 0.23 1.04 -1.26 -2.32 113.70 115.96 3i1s s SER 87 Ca 0.66 -0.40 0.02 0.00 0.48 0.00 0.00 55.95 56.71 3i1s s SER 87 Cb -0.27 -0.10 -0.04 0.00 0.10 0.00 0.00 66.02 65.71 3i1s s SER 87 CO 0.24 0.04 -0.07 -0.32 0.98 0.00 0.00 173.24 174.10 3i1s s MET 88 N -0.96 0.72 0.03 4.02 1.75 -1.08 -5.00 119.30 118.78 3i1s s MET 88 Ca 0.01 -1.11 -0.01 0.00 -1.25 0.00 0.00 55.69 53.33 3i1s s MET 88 Cb -0.07 -0.26 -0.02 0.00 2.84 0.00 0.00 34.83 37.32 3i1s s MET 88 CO 0.01 0.01 -0.01 0.54 -0.65 0.00 0.00 175.02 174.92 3i1s s VAL 89 N -2.73 0.14 0.00 10.11 0.11 -1.26 -2.01 120.40 124.75 3i1s s VAL 89 Ca 0.03 -1.16 0.00 0.00 -2.93 0.00 0.00 61.98 57.93 3i1s s VAL 89 Cb -0.01 -0.67 0.00 0.00 -1.53 0.00 0.00 36.38 34.17 3i1s s VAL 89 CO -0.03 -0.64 0.00 0.23 -3.33 0.00 0.00 175.10 171.34 3i1s n MET 90 N 1.11 3.64 -1.93 1.54 0.00 -0.96 -4.96 117.12 115.56 3i1s n MET 90 Ca -0.21 0.00 0.00 0.00 0.00 0.00 0.00 57.70 57.49 3i1s n MET 90 Cb 0.57 0.00 0.00 0.00 0.00 0.00 0.00 33.22 33.79 3i1s n MET 90 CO 0.00 0.00 0.00 2.89 0.00 0.00 0.00 175.97 178.86 3i1s n ARG 91 N 0.00 1.97 0.00 0.03 1.85 -1.26 -4.61 116.66 114.64 3i1s n ARG 91 Ca 0.00 0.00 0.00 0.00 -1.00 0.00 0.00 57.85 56.85 3i1s n ARG 91 Cb 0.00 0.00 0.00 0.00 -1.05 0.00 0.00 32.46 31.41 3i1s n ARG 91 CO 0.00 0.00 0.00 2.41 -0.01 0.00 0.00 177.63 180.03 3i1s n THR 92 N -0.05 0.00 -1.64 8.89 -1.04 -0.92 -4.22 114.28 115.30 3i1s n THR 92 Ca 0.00 1.11 -0.14 0.00 -2.04 0.00 0.00 64.05 62.98 3i1s n THR 92 Cb 0.00 -2.06 -0.05 0.00 -1.82 0.00 0.00 70.33 66.40 3i1s n THR 92 CO 0.00 0.00 0.00 2.29 -0.64 0.00 0.00 175.07 176.72 3i1s n LYS 93 N -1.06 -1.50 -0.97 -2.82 2.85 -1.26 -4.33 118.16 109.07 3i1s n LYS 93 Ca 0.00 0.78 0.00 0.00 -1.05 0.00 0.00 58.31 58.04 3i1s n LYS 93 Cb 0.00 -5.13 0.00 0.00 -0.65 0.00 0.00 35.03 29.25 3i1s n LYS 93 CO 0.00 0.00 0.00 1.58 -0.05 0.00 0.00 177.40 178.93 3i1s n HIS 94 N -2.29 -1.85 -1.27 5.58 -0.00 -1.26 -4.94 115.22 109.20 3i1s n HIS 94 Ca -0.14 1.07 -0.37 0.00 -0.00 0.00 0.00 57.72 58.28 3i1s n HIS 94 Cb 0.50 -2.54 0.06 0.00 -0.00 0.00 0.00 29.99 28.00 3i1s n HIS 94 CO 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 176.34 176.34 3i1s n ALA 95 N 0.46 -1.86 -2.51 1.57 0.00 -1.26 -4.99 120.51 111.93 3i1s n ALA 95 Ca 0.00 -0.22 -0.30 0.00 0.00 0.00 0.00 53.44 52.92 3i1s n ALA 95 Cb 0.00 -1.76 -0.11 0.00 0.00 0.00 0.00 19.45 17.58 3i1s n ALA 95 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.50 177.58 3i1s s VAL 96 N -1.90 2.98 -0.19 0.00 1.01 -1.26 -5.12 120.40 115.92 3i1s s VAL 96 Ca 0.63 -1.39 0.00 0.00 0.00 0.00 0.00 61.98 61.22 3i1s s VAL 96 Cb -0.37 -2.36 0.01 0.00 0.00 0.00 0.00 36.38 33.67 3i1s s VAL 96 CO 0.60 0.14 -0.17 -0.89 0.00 0.00 0.00 175.10 174.77 3i1s s THR 97 N -1.13 2.30 0.06 3.92 2.01 -1.26 -4.13 115.64 117.40 3i1s s THR 97 Ca 0.18 -0.86 0.00 0.00 0.31 0.00 0.00 61.69 61.32 3i1s s THR 97 Cb -0.11 -1.98 0.00 0.00 0.01 0.00 0.00 72.50 70.42 3i1s s THR 97 CO 0.10 0.52 0.00 -1.84 -0.69 0.00 0.00 174.62 172.71 3i1s n GLU 98 N 4.63 -0.48 0.00 4.92 -0.00 -1.26 -5.01 120.64 123.44 3i1s n GLU 98 Ca -0.20 0.32 0.00 0.00 -0.00 0.00 0.00 57.16 57.27 3i1s n GLU 98 Cb 0.50 -0.59 0.00 0.00 -0.00 0.00 0.00 31.44 31.35 3i1s n GLU 98 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.13 177.13 3i1s n ALA 99 N -0.57 0.00 -0.34 -1.84 0.00 -1.26 -5.09 120.51 111.41 3i1s n ALA 99 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.44 3i1s n ALA 99 Cb 0.11 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.56 3i1s n ALA 99 CO 0.00 0.00 0.00 0.43 0.00 0.00 0.00 177.50 177.93