#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3i6p s GLU 2 N 0.00 3.51 0.95 3.17 2.02 -1.26 -4.89 118.70 122.21 3i6p s GLU 2 Ca 0.00 1.51 -0.11 0.00 0.02 0.00 0.00 54.97 56.39 3i6p s GLU 2 Cb 0.00 -2.04 0.17 0.00 0.10 0.00 0.00 34.13 32.36 3i6p s GLU 2 CO 0.00 -0.70 1.11 0.00 0.02 0.00 0.00 175.26 175.69 3i6p s ALA 3 N -1.87 1.12 -0.09 5.21 0.00 0.37 -4.51 121.76 121.98 3i6p s ALA 3 Ca 0.70 0.37 0.01 0.00 0.00 0.00 0.00 51.96 53.05 3i6p s ALA 3 Cb -0.21 -3.38 0.02 0.00 0.00 0.00 0.00 23.12 19.55 3i6p s ALA 3 CO 0.25 -2.89 -0.12 -1.17 0.00 0.00 0.00 175.76 171.82 3i6p s LEU 4 N -6.66 1.57 -0.03 0.00 2.96 -0.20 -2.57 118.68 113.74 3i6p s LEU 4 Ca 0.66 -0.34 0.06 0.00 -0.22 0.00 0.00 54.13 54.29 3i6p s LEU 4 Cb -0.22 -0.92 -0.02 0.00 0.50 0.00 0.00 46.19 45.52 3i6p s LEU 4 CO 0.59 -0.01 -0.19 -0.83 -1.32 0.00 0.00 176.35 174.59 3i6p s GLY 5 N 1.02 1.44 0.01 7.98 0.00 -0.18 -0.54 107.32 117.04 3i6p s GLY 5 Ca -0.07 -1.05 0.01 0.00 0.00 0.00 0.00 44.72 43.60 3i6p s GLY 5 CO -0.01 -0.86 -0.03 1.06 0.00 0.00 0.00 173.10 173.26 3i6p s MET 6 N -0.75 0.27 -0.01 2.90 1.00 -0.28 -1.08 119.30 121.35 3i6p s MET 6 Ca 0.11 -0.24 0.05 0.00 0.00 0.00 0.00 55.69 55.62 3i6p s MET 6 Cb -0.10 -0.18 -0.01 0.00 0.00 0.00 0.00 34.83 34.53 3i6p s MET 6 CO 0.00 0.04 -0.17 0.42 0.00 0.00 0.00 175.02 175.32 3i6p s ILE 7 N -0.39 1.33 -0.07 2.53 -1.09 -0.74 -1.67 121.20 121.10 3i6p s ILE 7 Ca -0.02 -0.77 0.01 0.00 -2.23 0.00 0.00 60.65 57.64 3i6p s ILE 7 Cb -0.03 -1.12 0.02 0.00 -1.58 0.00 0.00 42.46 39.75 3i6p s ILE 7 CO -0.00 0.34 -0.07 -0.70 -1.23 0.00 0.00 174.94 173.27 3i6p s GLU 8 N -0.49 1.26 0.28 2.79 2.12 -0.32 -0.80 118.70 123.53 3i6p s GLU 8 Ca 0.06 -0.22 0.07 0.00 0.36 0.00 0.00 54.97 55.25 3i6p s GLU 8 Cb -0.07 -1.21 -0.06 0.00 0.26 0.00 0.00 34.13 33.05 3i6p s GLU 8 CO -0.00 -0.11 -0.08 0.95 -0.54 0.00 0.00 175.26 175.48 3i6p s THR 9 N 1.12 1.78 -0.53 -1.70 -4.23 -0.06 -0.00 115.64 112.01 3i6p s THR 9 Ca -0.07 -2.16 -0.15 0.00 -1.18 0.00 0.00 61.69 58.14 3i6p s THR 9 Cb -0.14 -2.44 0.13 0.00 1.34 0.00 0.00 72.50 71.39 3i6p s THR 9 CO -0.01 -0.32 0.48 -0.60 -0.54 0.00 0.00 174.62 173.63 3i6p s ARG 10 N -3.69 2.90 0.00 3.99 3.52 -0.69 -0.95 118.95 124.02 3i6p s ARG 10 Ca 0.29 -1.74 0.00 0.00 -0.13 0.00 0.00 55.73 54.15 3i6p s ARG 10 Cb 0.03 -4.23 0.00 0.00 -1.56 0.00 0.00 34.95 29.19 3i6p s ARG 10 CO 0.12 -1.30 0.00 0.41 -0.81 0.00 0.00 175.30 173.72 3i6p n GLY 11 N 5.15 3.85 0.09 8.12 0.00 -0.30 -4.30 105.19 117.80 3i6p n GLY 11 Ca -0.12 -1.36 -0.13 0.00 0.00 0.00 0.00 46.02 44.41 3i6p n GLY 11 CO 0.00 0.00 0.00 -2.00 0.00 0.00 0.00 173.32 171.32 3i6p h LEU 12 N 0.00 0.28 -0.13 0.99 5.85 -1.91 -3.22 115.31 117.17 3i6p h LEU 12 Ca 0.00 -0.30 -0.01 0.00 0.84 0.00 0.00 57.88 58.41 3i6p h LEU 12 Cb 0.00 -0.09 -0.01 0.00 0.37 0.00 0.00 40.66 40.93 3i6p h LEU 12 CO 0.00 1.23 0.05 0.58 -0.34 0.00 0.00 178.44 179.96 3i6p h VAL 13 N 0.05 1.15 -0.99 1.05 2.07 -1.98 0.19 116.25 117.79 3i6p h VAL 13 Ca -0.09 -0.45 0.18 0.00 0.82 0.00 0.00 66.70 67.16 3i6p h VAL 13 Cb 1.89 1.21 -0.10 0.00 -1.52 0.00 0.00 31.29 32.77 3i6p h VAL 13 CO 0.18 0.14 0.61 0.00 0.02 0.00 0.00 177.57 178.52 3i6p h ALA 14 N 0.89 1.72 -0.09 1.67 0.00 -1.88 -0.97 119.26 120.61 3i6p h ALA 14 Ca 0.04 0.06 -0.22 0.00 0.00 0.00 0.00 54.91 54.79 3i6p h ALA 14 Cb 0.17 -0.10 0.01 0.00 0.00 0.00 0.00 17.79 17.86 3i6p h ALA 14 CO -0.00 -0.05 -0.82 1.25 0.00 0.00 0.00 179.25 179.63 3i6p h LEU 15 N 0.77 0.75 -0.27 0.00 5.85 -1.31 -0.69 115.31 120.40 3i6p h LEU 15 Ca 0.54 -0.52 -0.03 0.00 0.84 0.00 0.00 57.88 58.71 3i6p h LEU 15 Cb 0.84 -0.22 -0.01 0.00 0.37 0.00 0.00 40.66 41.64 3i6p h LEU 15 CO -0.32 1.30 0.04 0.40 -0.34 0.00 0.00 178.44 179.51 3i6p h ILE 16 N 0.40 1.24 -0.67 4.05 2.04 -0.07 0.52 117.51 125.02 3i6p h ILE 16 Ca -0.06 -0.81 0.04 0.00 1.00 0.00 0.00 64.86 65.03 3i6p h ILE 16 Cb 1.44 1.24 -0.05 0.00 -0.74 0.00 0.00 36.82 38.71 3i6p h ILE 16 CO 0.16 0.26 0.40 -0.08 0.00 0.00 0.00 178.15 178.89 3i6p h GLU 17 N 0.27 0.74 -0.63 2.37 4.57 -1.22 -0.96 114.58 119.72 3i6p h GLU 17 Ca 0.08 -0.04 -0.00 0.00 -1.18 0.00 0.00 59.36 58.22 3i6p h GLU 17 Cb 0.35 -0.17 -0.03 0.00 -0.16 0.00 0.00 28.75 28.74 3i6p h GLU 17 CO 0.01 0.49 0.39 0.00 -1.18 0.00 0.00 179.01 178.72 3i6p h ALA 18 N 1.32 0.81 -0.36 2.92 0.00 -0.95 -1.12 119.26 121.88 3i6p h ALA 18 Ca 0.29 -0.07 -0.06 0.00 0.00 0.00 0.00 54.91 55.06 3i6p h ALA 18 Cb 0.10 -0.26 -0.01 0.00 0.00 0.00 0.00 17.79 17.62 3i6p h ALA 18 CO -0.14 0.28 -0.02 0.77 0.00 0.00 0.00 179.25 180.14 3i6p h SER 19 N 0.86 0.63 -0.25 0.00 0.02 -0.40 -0.02 113.55 114.39 3i6p h SER 19 Ca 0.23 -0.32 0.06 0.00 -0.84 0.00 0.00 61.79 60.92 3i6p h SER 19 Cb -0.03 -0.17 -0.06 0.00 0.14 0.00 0.00 62.40 62.28 3i6p h SER 19 CO -0.04 0.80 -0.13 -0.78 -1.14 0.00 0.00 176.83 175.54 3i6p h ASP 20 N 0.45 -0.43 -0.49 3.07 3.58 -1.12 -1.22 116.42 120.26 3i6p h ASP 20 Ca 0.10 0.10 -0.02 0.00 0.42 0.00 0.00 57.03 57.63 3i6p h ASP 20 Cb 0.48 0.24 -0.03 0.00 1.72 0.00 0.00 39.33 41.74 3i6p h ASP 20 CO 0.02 -0.17 0.23 0.00 -2.88 0.00 0.00 179.24 176.45 3i6p h ALA 21 N 1.09 1.42 0.30 -0.78 0.00 -0.83 -2.41 119.26 118.05 3i6p h ALA 21 Ca 0.13 -0.13 -0.01 0.00 0.00 0.00 0.00 54.91 54.90 3i6p h ALA 21 Cb 0.30 -0.22 0.00 0.00 0.00 0.00 0.00 17.79 17.88 3i6p h ALA 21 CO -0.31 0.45 -0.14 0.52 0.00 0.00 0.00 179.25 179.76 3i6p h MET 22 N 0.74 -0.39 0.00 0.00 2.86 0.02 -1.57 114.93 116.60 3i6p h MET 22 Ca 0.18 0.03 -0.07 0.00 -2.06 0.00 0.00 59.70 57.78 3i6p h MET 22 Cb 0.12 0.09 -0.01 0.00 0.06 0.00 0.00 31.60 31.85 3i6p h MET 22 CO -0.02 -0.14 -0.34 -0.39 1.06 0.00 0.00 176.91 177.08 3i6p h VAL 23 N -0.58 0.81 0.00 -2.22 -1.51 -1.25 -2.64 116.25 108.86 3i6p h VAL 23 Ca -0.04 -1.42 -0.17 0.00 -1.23 0.00 0.00 66.70 63.84 3i6p h VAL 23 Cb 0.42 1.89 -0.02 0.00 -2.13 0.00 0.00 31.29 31.45 3i6p h VAL 23 CO 0.07 0.33 -0.80 0.11 -1.23 0.00 0.00 177.57 176.05 3i6p h LYS 24 N 0.00 0.00 0.06 5.19 1.57 -1.39 -3.36 116.57 118.64 3i6p h LYS 24 Ca -0.00 0.00 -0.24 0.00 -1.87 0.00 0.00 60.65 58.53 3i6p h LYS 24 Cb 0.86 0.00 -0.01 0.00 0.08 0.00 0.00 32.23 33.16 3i6p h LYS 24 CO 0.04 0.80 -1.14 0.00 -0.57 0.00 0.00 179.45 178.58 3i6p h ALA 25 N 1.20 0.25 -2.92 3.86 0.00 -0.91 -3.48 119.26 117.26 3i6p h ALA 25 Ca -0.01 -0.92 -0.03 0.00 0.00 0.00 0.00 54.91 53.95 3i6p h ALA 25 Cb 1.42 -0.06 -0.06 0.00 0.00 0.00 0.00 17.79 19.09 3i6p h ALA 25 CO 0.10 1.14 0.05 0.00 0.00 0.00 0.00 179.25 180.54 3i6p s ALA 26 N -2.68 -0.55 -1.21 0.00 0.00 -1.16 -4.81 121.76 111.35 3i6p s ALA 26 Ca -0.02 -0.73 -0.15 0.00 0.00 0.00 0.00 51.96 51.07 3i6p s ALA 26 Cb 0.09 0.95 0.15 0.00 0.00 0.00 0.00 23.12 24.31 3i6p s ALA 26 CO 0.85 -0.93 1.46 1.03 0.00 0.00 0.00 175.76 178.17 3i6p s ARG 27 N -3.67 4.05 0.14 0.00 1.81 -1.26 -4.56 118.95 115.46 3i6p s ARG 27 Ca 0.18 -2.45 0.10 0.00 -1.72 0.00 0.00 55.73 51.84 3i6p s ARG 27 Cb -0.03 -5.13 -0.04 0.00 -0.45 0.00 0.00 34.95 29.30 3i6p s ARG 27 CO 0.10 -1.84 -0.24 0.14 -0.68 0.00 0.00 175.30 172.77 3i6p s VAL 28 N 2.03 2.12 -0.28 3.52 -7.23 -1.26 -4.66 120.40 114.64 3i6p s VAL 28 Ca 0.44 -1.77 -0.14 0.00 -1.81 0.00 0.00 61.98 58.69 3i6p s VAL 28 Cb -0.02 -1.91 -0.04 0.00 0.56 0.00 0.00 36.38 34.97 3i6p s VAL 28 CO 0.01 -0.01 0.35 -0.75 -0.31 0.00 0.00 175.10 174.39 3i6p s LYS 29 N -2.18 3.96 -0.44 4.82 2.36 0.26 -4.84 119.74 123.68 3i6p s LYS 29 Ca 0.14 -0.05 -0.28 0.00 -2.55 0.00 0.00 55.97 53.23 3i6p s LYS 29 Cb -0.09 -3.67 0.00 0.00 -1.05 0.00 0.00 37.83 33.02 3i6p s LYS 29 CO 0.06 -0.29 1.51 -1.17 1.55 0.00 0.00 175.35 177.02 3i6p s LEU 30 N 2.03 3.51 0.00 5.43 2.96 -1.26 -1.31 118.68 130.05 3i6p s LEU 30 Ca 0.14 0.78 0.11 0.00 -0.22 0.00 0.00 54.13 54.94 3i6p s LEU 30 Cb -0.16 -3.38 0.25 0.00 0.50 0.00 0.00 46.19 43.40 3i6p s LEU 30 CO 0.10 -1.60 1.14 1.33 -1.32 0.00 0.00 176.35 176.00 3i6p n VAL 31 N 7.11 0.71 0.00 1.68 0.24 0.40 -4.98 118.33 123.49 3i6p n VAL 31 Ca 0.17 -0.86 0.00 0.00 -2.04 0.00 0.00 64.34 61.62 3i6p n VAL 31 Cb 0.48 0.71 0.00 0.00 -1.47 0.00 0.00 33.84 33.56 3i6p n VAL 31 CO 0.00 0.00 0.00 0.61 -2.14 0.00 0.00 176.83 175.30 3i6p n GLY 32 N 0.56 3.25 3.12 7.63 0.00 -1.21 -4.70 105.19 113.84 3i6p n GLY 32 Ca 0.10 -1.03 -0.22 0.00 0.00 0.00 0.00 46.02 44.87 3i6p n GLY 32 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 3i6p s VAL 33 N -2.00 1.15 -0.05 1.61 1.01 -1.26 -1.64 120.40 119.23 3i6p s VAL 33 Ca 0.00 -0.68 0.01 0.00 0.00 0.00 0.00 61.98 61.31 3i6p s VAL 33 Cb 0.00 -0.97 0.02 0.00 0.00 0.00 0.00 36.38 35.43 3i6p s VAL 33 CO 0.00 0.28 -0.05 -0.54 0.00 0.00 0.00 175.10 174.79 3i6p s LYS 34 N -0.46 0.91 0.01 2.72 -0.14 0.07 -4.97 119.74 117.87 3i6p s LYS 34 Ca 0.05 -0.13 0.00 0.00 -1.36 0.00 0.00 55.97 54.53 3i6p s LYS 34 Cb -0.06 -0.90 -0.04 0.00 -1.68 0.00 0.00 37.83 35.15 3i6p s LYS 34 CO -0.00 -0.08 0.07 1.14 -0.76 0.00 0.00 175.35 175.72 3i6p s GLN 35 N 0.94 3.02 -0.03 1.68 -2.07 -1.26 -0.84 119.66 121.10 3i6p s GLN 35 Ca -0.11 -0.52 0.04 0.00 -1.82 0.00 0.00 55.36 52.95 3i6p s GLN 35 Cb -0.14 -2.83 0.06 0.00 -1.09 0.00 0.00 33.01 29.01 3i6p s GLN 35 CO 0.00 0.64 1.00 0.44 -1.32 0.00 0.00 175.29 176.05 3i6p n ILE 36 N 1.12 0.40 0.00 3.63 -5.35 -0.98 -5.02 119.36 113.17 3i6p n ILE 36 Ca -0.13 -0.48 0.00 0.00 -0.27 0.00 0.00 62.75 61.88 3i6p n ILE 36 Cb 0.53 0.38 0.00 0.00 -1.74 0.00 0.00 39.64 38.80 3i6p n ILE 36 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 3i6p n GLY 37 N -0.30 -1.20 2.58 3.28 0.00 -1.26 -4.91 105.19 103.37 3i6p n GLY 37 Ca 0.03 -1.60 0.00 0.00 0.00 0.00 0.00 46.02 44.45 3i6p n GLY 37 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3i6p n GLY 38 N -1.09 0.46 1.87 -0.02 0.00 -1.26 -2.53 105.19 102.62 3i6p n GLY 38 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.02 3i6p n GLY 38 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3i6p n GLY 39 N -1.89 0.90 3.72 -0.02 0.00 -1.26 -4.95 105.19 101.68 3i6p n GLY 39 Ca 0.00 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.61 3i6p n GLY 39 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 3i6p s LEU 40 N 0.00 4.36 -0.01 0.99 1.43 -1.05 -1.15 118.68 123.24 3i6p s LEU 40 Ca 0.00 1.45 -0.06 0.00 -1.03 0.00 0.00 54.13 54.49 3i6p s LEU 40 Cb 0.00 -3.34 0.00 0.00 0.03 0.00 0.00 46.19 42.89 3i6p s LEU 40 CO 0.00 -0.17 0.12 0.00 0.23 0.00 0.00 176.35 176.53 3i6p s THR 42 N -1.00 1.01 -0.00 0.00 2.01 -0.02 -0.88 115.64 116.75 3i6p s THR 42 Ca -0.11 -0.54 0.07 0.00 0.31 0.00 0.00 61.69 61.42 3i6p s THR 42 Cb -0.06 -0.84 -0.03 0.00 0.01 0.00 0.00 72.50 71.58 3i6p s THR 42 CO 0.01 0.29 -0.21 0.00 -0.69 0.00 0.00 174.62 174.02 3i6p s ALA 43 N -0.27 2.42 -0.02 7.40 0.00 0.02 -0.75 121.76 130.55 3i6p s ALA 43 Ca 0.04 -1.13 0.05 0.00 0.00 0.00 0.00 51.96 50.93 3i6p s ALA 43 Cb -0.05 -0.69 -0.01 0.00 0.00 0.00 0.00 23.12 22.36 3i6p s ALA 43 CO -0.00 0.55 -0.18 -1.64 0.00 0.00 0.00 175.76 174.49 3i6p s MET 44 N -0.95 1.57 0.07 0.00 -1.94 -0.65 -1.78 119.30 115.62 3i6p s MET 44 Ca 0.12 -0.63 0.04 0.00 -1.71 0.00 0.00 55.69 53.51 3i6p s MET 44 Cb -0.10 -1.46 -0.03 0.00 2.01 0.00 0.00 34.83 35.25 3i6p s MET 44 CO 0.01 0.34 -0.12 0.14 -0.01 0.00 0.00 175.02 175.38 3i6p s VAL 45 N -0.28 0.98 -0.02 -6.03 -7.23 -0.24 -0.45 120.40 107.14 3i6p s VAL 45 Ca 0.04 -1.31 0.06 0.00 -1.81 0.00 0.00 61.98 58.96 3i6p s VAL 45 Cb -0.08 -1.02 -0.02 0.00 0.56 0.00 0.00 36.38 35.82 3i6p s VAL 45 CO 0.00 -0.30 -0.21 -0.13 -0.31 0.00 0.00 175.10 174.15 3i6p s ARG 46 N -1.85 1.72 0.04 4.82 1.81 -0.43 -1.01 118.95 124.05 3i6p s ARG 46 Ca -0.03 -0.75 -0.09 0.00 -1.72 0.00 0.00 55.73 53.14 3i6p s ARG 46 Cb -0.09 -1.66 0.03 0.00 -0.45 0.00 0.00 34.95 32.78 3i6p s ARG 46 CO 0.02 0.45 0.42 0.41 -0.68 0.00 0.00 175.30 175.91 3i6p n GLY 47 N 2.58 0.81 3.78 -3.53 0.00 -1.06 -0.58 105.19 107.19 3i6p n GLY 47 Ca -0.15 -0.96 -0.30 0.00 0.00 0.00 0.00 46.02 44.61 3i6p n GLY 47 CO 0.00 0.00 0.00 0.51 0.00 0.00 0.00 173.32 173.83 3i6p s ASP 48 N -1.95 4.10 0.16 1.61 1.47 -1.26 -0.48 116.67 120.31 3i6p s ASP 48 Ca 0.09 1.26 -0.16 0.00 1.18 0.00 0.00 52.55 54.93 3i6p s ASP 48 Cb -0.01 -1.96 0.06 0.00 -0.34 0.00 0.00 42.92 40.68 3i6p s ASP 48 CO 0.01 -2.21 1.77 0.58 0.68 0.00 0.00 175.17 176.00 3i6p h VAL 49 N -1.26 0.96 -1.01 2.11 2.07 -1.93 -0.67 116.25 116.53 3i6p h VAL 49 Ca -0.48 -0.13 0.08 0.00 0.82 0.00 0.00 66.70 66.99 3i6p h VAL 49 Cb 1.28 0.55 -0.07 0.00 -1.52 0.00 0.00 31.29 31.54 3i6p h VAL 49 CO 0.59 0.07 0.65 0.00 0.02 0.00 0.00 177.57 178.90 3i6p h ALA 50 N 1.21 1.43 -0.20 1.67 0.00 -1.99 -0.48 119.26 120.89 3i6p h ALA 50 Ca 0.17 -0.01 -0.16 0.00 0.00 0.00 0.00 54.91 54.91 3i6p h ALA 50 Cb 0.09 -0.28 0.00 0.00 0.00 0.00 0.00 17.79 17.60 3i6p h ALA 50 CO -0.13 0.39 -0.48 0.00 0.00 0.00 0.00 179.25 179.03 3i6p h ALA 51 N 1.48 0.33 -0.47 0.00 0.00 -1.68 -1.64 119.26 117.28 3i6p h ALA 51 Ca 0.45 -0.49 -0.08 0.00 0.00 0.00 0.00 54.91 54.80 3i6p h ALA 51 Cb 0.25 -0.05 -0.02 0.00 0.00 0.00 0.00 17.79 17.97 3i6p h ALA 51 CO -0.20 0.49 -0.02 0.00 0.00 0.00 0.00 179.25 179.53 3i6p h LYS 53 N 0.74 0.16 -0.48 0.00 3.64 -1.07 -1.24 116.57 118.32 3i6p h LYS 53 Ca 0.14 -0.06 0.05 0.00 -1.27 0.00 0.00 60.65 59.50 3i6p h LYS 53 Cb 0.48 -0.01 -0.04 0.00 -0.41 0.00 0.00 32.23 32.25 3i6p h LYS 53 CO 0.02 0.51 0.22 0.00 -2.27 0.00 0.00 179.45 177.93 3i6p h ALA 54 N 0.65 0.60 0.03 5.00 0.00 -1.18 -1.96 119.26 122.39 3i6p h ALA 54 Ca 0.02 0.03 0.01 0.00 0.00 0.00 0.00 54.91 54.97 3i6p h ALA 54 Cb 0.45 -0.04 -0.01 0.00 0.00 0.00 0.00 17.79 18.20 3i6p h ALA 54 CO 0.01 -0.14 -0.06 0.00 0.00 0.00 0.00 179.25 179.06 3i6p h ALA 55 N 1.27 -0.09 -0.22 0.00 0.00 -0.45 -2.57 119.26 117.20 3i6p h ALA 55 Ca 0.21 -0.01 -0.17 0.00 0.00 0.00 0.00 54.91 54.95 3i6p h ALA 55 Cb 0.15 0.09 -0.00 0.00 0.00 0.00 0.00 17.79 18.03 3i6p h ALA 55 CO -0.17 -0.56 -0.55 1.79 0.00 0.00 0.00 179.25 179.75 3i6p h THR 56 N -0.12 1.30 -0.32 0.00 1.35 -1.10 -0.76 112.91 113.26 3i6p h THR 56 Ca 0.01 -1.78 0.01 0.00 -0.55 0.00 0.00 66.41 64.11 3i6p h THR 56 Cb 0.13 1.72 -0.02 0.00 -1.73 0.00 0.00 68.15 68.25 3i6p h THR 56 CO -0.04 0.56 0.18 0.44 -0.25 0.00 0.00 175.52 176.42 3i6p h ASP 57 N 0.52 0.29 -0.11 5.36 3.32 -1.38 0.19 116.42 124.60 3i6p h ASP 57 Ca 0.01 0.00 -0.00 0.00 0.02 0.00 0.00 57.03 57.06 3i6p h ASP 57 Cb 1.12 -0.06 -0.01 0.00 0.22 0.00 0.00 39.33 40.61 3i6p h ASP 57 CO 0.11 0.21 0.06 0.00 -1.72 0.00 0.00 179.24 177.90 3i6p h ALA 58 N 1.15 0.15 -0.85 3.45 0.00 -1.18 -2.33 119.26 119.63 3i6p h ALA 58 Ca 0.13 -0.07 -0.03 0.00 0.00 0.00 0.00 54.91 54.95 3i6p h ALA 58 Cb 0.01 -0.05 -0.04 0.00 0.00 0.00 0.00 17.79 17.71 3i6p h ALA 58 CO -0.07 -0.30 0.43 0.78 0.00 0.00 0.00 179.25 180.09 3i6p h GLY 59 N 0.07 1.30 0.84 0.00 0.00 -1.00 -1.85 103.07 102.43 3i6p h GLY 59 Ca 0.04 -0.63 -0.00 0.00 0.00 0.00 0.00 47.33 46.74 3i6p h GLY 59 CO -0.01 0.60 0.01 0.00 0.00 0.00 0.00 176.54 177.14 3i6p h ALA 60 N 1.23 0.03 -0.63 3.60 0.00 -0.50 0.77 119.26 123.76 3i6p h ALA 60 Ca 0.30 -0.09 0.06 0.00 0.00 0.00 0.00 54.91 55.17 3i6p h ALA 60 Cb 0.09 -0.01 -0.05 0.00 0.00 0.00 0.00 17.79 17.81 3i6p h ALA 60 CO -0.04 -0.38 0.34 0.00 0.00 0.00 0.00 179.25 179.17 3i6p h ALA 61 N 0.84 0.84 -0.25 0.00 0.00 -1.36 -1.70 119.26 117.62 3i6p h ALA 61 Ca 0.01 0.02 -0.05 0.00 0.00 0.00 0.00 54.91 54.89 3i6p h ALA 61 Cb 0.17 -0.11 -0.01 0.00 0.00 0.00 0.00 17.79 17.84 3i6p h ALA 61 CO -0.00 0.02 -0.03 0.00 0.00 0.00 0.00 179.25 179.24 3i6p h ALA 62 N 1.33 0.35 -0.90 0.00 0.00 -1.11 -2.92 119.26 116.01 3i6p h ALA 62 Ca 0.28 -0.24 0.01 0.00 0.00 0.00 0.00 54.91 54.96 3i6p h ALA 62 Cb 0.17 -0.09 -0.05 0.00 0.00 0.00 0.00 17.79 17.83 3i6p h ALA 62 CO -0.18 0.11 0.60 0.00 0.00 0.00 0.00 179.25 179.78 3i6p h ALA 63 N 0.79 1.15 -0.88 0.00 0.00 -0.78 -2.85 119.26 116.69 3i6p h ALA 63 Ca 0.07 -0.06 0.04 0.00 0.00 0.00 0.00 54.91 54.96 3i6p h ALA 63 Cb 0.47 -0.36 -0.05 0.00 0.00 0.00 0.00 17.79 17.85 3i6p h ALA 63 CO 0.02 0.53 0.58 1.96 0.00 0.00 0.00 179.25 182.34 3i6p h GLN 64 N 1.21 1.04 -0.44 0.00 4.20 -1.20 -0.49 115.11 119.44 3i6p h GLN 64 Ca 0.33 -0.06 -0.00 0.00 0.06 0.00 0.00 58.65 58.98 3i6p h GLN 64 Cb -0.12 -0.23 -0.02 0.00 0.30 0.00 0.00 27.48 27.40 3i6p h GLN 64 CO -0.08 0.69 0.25 0.00 -0.67 0.00 0.00 178.83 179.02 3i6p h ARG 65 N 1.07 0.59 -0.00 1.46 3.08 -1.31 -3.29 114.38 115.98 3i6p h ARG 65 Ca 0.36 -0.05 0.00 0.00 0.07 0.00 0.00 59.98 60.36 3i6p h ARG 65 Cb 0.07 -0.13 0.00 0.00 0.08 0.00 0.00 29.97 29.99 3i6p h ARG 65 CO -0.11 0.42 -0.04 0.44 -1.07 0.00 0.00 179.97 179.61 3i6p n ILE 66 N -4.44 0.00 -2.74 2.04 -5.35 -0.98 -5.10 119.36 102.79 3i6p n ILE 66 Ca 0.03 -0.48 0.00 0.00 -0.27 0.00 0.00 62.75 62.03 3i6p n ILE 66 Cb 0.08 1.02 0.00 0.00 -1.74 0.00 0.00 39.64 39.01 3i6p n ILE 66 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 3i6p n GLY 67 N 0.53 1.60 3.39 3.28 0.00 -0.23 -4.81 105.19 108.95 3i6p n GLY 67 Ca 0.01 -0.71 -0.44 0.00 0.00 0.00 0.00 46.02 44.88 3i6p n GLY 67 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 3i6p s GLU 68 N 0.46 3.04 -0.11 1.61 2.12 -1.26 -4.29 118.70 120.26 3i6p s GLU 68 Ca 0.00 -1.25 -0.28 0.00 0.36 0.00 0.00 54.97 53.80 3i6p s GLU 68 Cb 0.00 -4.17 -0.02 0.00 0.26 0.00 0.00 34.13 30.21 3i6p s GLU 68 CO 0.00 -1.21 0.94 -1.17 -0.54 0.00 0.00 175.26 173.27 3i6p s LEU 69 N 2.11 4.25 -0.27 2.70 2.96 -1.26 -1.71 118.68 127.46 3i6p s LEU 69 Ca 0.09 1.43 -0.07 0.00 -0.22 0.00 0.00 54.13 55.35 3i6p s LEU 69 Cb -0.23 -3.44 -0.15 0.00 0.50 0.00 0.00 46.19 42.87 3i6p s LEU 69 CO 0.08 -0.39 -0.27 0.52 -1.32 0.00 0.00 176.35 174.96 3i6p n VAL 70 N 4.48 1.52 -3.78 1.68 0.31 1.00 -4.93 118.33 118.59 3i6p n VAL 70 Ca 0.07 -0.46 -0.12 0.00 -0.01 0.00 0.00 64.34 63.82 3i6p n VAL 70 Cb 0.49 -1.68 -0.08 0.00 -0.91 0.00 0.00 33.84 31.66 3i6p n VAL 70 CO 0.00 0.00 0.00 -0.44 -1.32 0.00 0.00 176.83 175.07 3i6p s SER 71 N -7.05 -0.10 -0.14 4.52 0.01 -0.76 -4.98 113.70 105.20 3i6p s SER 71 Ca -0.37 -0.17 -0.08 0.00 1.31 0.00 0.00 55.95 56.64 3i6p s SER 71 Cb 0.12 0.32 0.05 0.00 0.21 0.00 0.00 66.02 66.72 3i6p s SER 71 CO 0.55 -0.55 0.33 0.54 0.41 0.00 0.00 173.24 174.52 3i6p s VAL 72 N -2.22 -0.02 -0.11 3.43 0.11 -1.26 -1.18 120.40 119.16 3i6p s VAL 72 Ca -0.07 0.09 -0.27 0.00 -2.93 0.00 0.00 61.98 58.80 3i6p s VAL 72 Cb -0.02 -0.49 0.06 0.00 -1.53 0.00 0.00 36.38 34.40 3i6p s VAL 72 CO -0.01 0.04 0.64 -2.28 -3.33 0.00 0.00 175.10 170.15 3i6p s HIS 73 N 1.05 -0.63 -0.08 1.54 2.46 -0.67 -5.02 115.29 113.94 3i6p s HIS 73 Ca -0.07 1.23 0.04 0.00 0.47 0.00 0.00 55.06 56.73 3i6p s HIS 73 Cb -0.08 0.33 -0.01 0.00 -0.13 0.00 0.00 32.58 32.69 3i6p s HIS 73 CO -0.08 -0.51 -0.19 0.08 -2.47 0.00 0.00 174.74 171.57 3i6p s VAL 74 N -0.74 2.58 -0.38 0.89 1.01 -1.26 -1.13 120.40 121.37 3i6p s VAL 74 Ca -0.08 -0.87 -0.07 0.00 0.00 0.00 0.00 61.98 60.97 3i6p s VAL 74 Cb -0.02 -2.00 0.07 0.00 0.00 0.00 0.00 36.38 34.43 3i6p s VAL 74 CO 0.07 0.56 0.18 -0.63 0.00 0.00 0.00 175.10 175.28 3i6p s ILE 75 N -0.14 3.82 0.18 2.22 1.01 0.30 -5.00 121.20 123.60 3i6p s ILE 75 Ca -0.03 -1.45 -0.13 0.00 0.00 0.00 0.00 60.65 59.04 3i6p s ILE 75 Cb -0.14 -3.33 0.10 0.00 0.01 0.00 0.00 42.46 39.10 3i6p s ILE 75 CO 0.04 -0.42 1.72 -0.65 0.00 0.00 0.00 174.94 175.63 3i6p h PRO 76 N 8.25 0.22 -2.46 2.79 0.11 -1.95 -0.52 132.00 138.45 3i6p h PRO 76 Ca -0.21 -0.01 -0.59 0.00 0.11 0.00 0.00 66.00 65.29 3i6p h PRO 76 Cb 1.07 -0.05 -0.40 0.00 0.11 0.00 0.00 31.00 31.74 3i6p h PRO 76 CO 0.68 0.15 -0.84 0.54 -0.21 0.00 0.00 178.00 178.32 3i6p n ARG 77 N -5.11 1.08 -2.01 1.05 1.74 -1.26 -3.28 116.66 108.88 3i6p n ARG 77 Ca 0.05 -3.76 -0.41 0.00 -0.77 0.00 0.00 57.85 52.96 3i6p n ARG 77 Cb 0.23 -1.83 -0.02 0.00 -1.02 0.00 0.00 32.46 29.82 3i6p n ARG 77 CO 0.00 0.00 0.00 -1.25 -1.52 0.00 0.00 177.63 174.86 3i6p s PRO 78 N -0.98 4.27 0.42 5.56 0.04 -1.26 -4.93 135.00 138.12 3i6p s PRO 78 Ca 0.32 2.33 -0.25 0.00 0.04 0.00 0.00 61.00 63.44 3i6p s PRO 78 Cb 0.06 -3.05 -0.08 0.00 0.04 0.00 0.00 34.50 31.47 3i6p s PRO 78 CO -0.15 -0.32 1.28 -1.58 0.04 0.00 0.00 177.00 176.27 3i6p s HIS 79 N -0.93 2.82 0.45 0.56 2.46 -1.26 -4.91 115.29 114.49 3i6p s HIS 79 Ca 0.52 1.44 0.22 0.00 0.47 0.00 0.00 55.06 57.70 3i6p s HIS 79 Cb -0.42 -3.62 1.21 0.00 -0.13 0.00 0.00 32.58 29.62 3i6p s HIS 79 CO 0.54 -2.00 1.86 0.78 -2.47 0.00 0.00 174.74 173.45 3i6p h GLY 80 N 2.56 0.64 1.60 1.59 0.00 -2.04 -1.06 103.07 106.38 3i6p h GLY 80 Ca -0.50 -0.13 0.05 0.00 0.00 0.00 0.00 47.33 46.75 3i6p h GLY 80 CO 0.62 -0.02 0.15 -0.55 0.00 0.00 0.00 176.54 176.74 3i6p h ASP 81 N 0.28 0.00 0.20 0.19 5.19 -2.02 -2.94 116.42 117.31 3i6p h ASP 81 Ca 0.47 0.00 -0.13 0.00 -0.62 0.00 0.00 57.03 56.75 3i6p h ASP 81 Cb 1.38 0.00 -0.01 0.00 0.18 0.00 0.00 39.33 40.88 3i6p h ASP 81 CO -0.14 0.00 -0.51 -0.07 -3.12 0.00 0.00 179.24 175.40 3i6p h LEU 82 N 0.00 0.38 -0.76 1.55 4.07 -1.55 -3.06 115.31 115.92 3i6p h LEU 82 Ca 0.08 -0.19 -0.12 0.00 0.08 0.00 0.00 57.88 57.73 3i6p h LEU 82 Cb 0.38 -0.11 -0.01 0.00 1.08 0.00 0.00 40.66 42.00 3i6p h LEU 82 CO -0.00 0.82 -0.33 -0.33 -1.08 0.00 0.00 178.44 177.52 3i6p h GLU 83 N 0.27 0.56 -0.57 1.13 5.08 -1.68 0.41 114.58 119.77 3i6p h GLU 83 Ca 0.01 -0.25 0.03 0.00 -1.00 0.00 0.00 59.36 58.15 3i6p h GLU 83 Cb 0.99 -0.01 -0.03 0.00 0.50 0.00 0.00 28.75 30.19 3i6p h GLU 83 CO 0.08 0.82 0.38 0.93 -1.00 0.00 0.00 179.01 180.22 3i6p h GLU 84 N 0.47 0.65 0.00 2.33 5.08 -1.65 -3.33 114.58 118.14 3i6p h GLU 84 Ca 0.05 -0.04 -0.26 0.00 -1.00 0.00 0.00 59.36 58.12 3i6p h GLU 84 Cb 0.81 -0.15 -0.05 0.00 0.50 0.00 0.00 28.75 29.86 3i6p h GLU 84 CO 0.07 0.43 -1.98 0.28 -1.00 0.00 0.00 179.01 176.81 3i6p n VAL 85 N -4.47 0.98 -4.29 3.13 0.31 -0.92 -5.00 118.33 108.07 3i6p n VAL 85 Ca 0.07 -0.49 -0.27 0.00 -0.01 0.00 0.00 64.34 63.64 3i6p n VAL 85 Cb 0.14 -0.88 -0.09 0.00 -0.91 0.00 0.00 33.84 32.10 3i6p n VAL 85 CO 0.00 0.00 0.00 -0.36 -1.32 0.00 0.00 176.83 175.15 3i6p s PHE 86 N -2.34 2.62 -1.44 3.52 0.40 0.14 -5.05 117.98 115.83 3i6p s PHE 86 Ca -0.15 -0.23 -0.10 0.00 -0.60 0.00 0.00 56.93 55.86 3i6p s PHE 86 Cb 0.05 -1.29 0.05 0.00 0.51 0.00 0.00 43.02 42.34 3i6p s PHE 86 CO 0.49 0.51 2.42 -0.35 0.70 0.00 0.00 175.22 178.98 3i6p n PRO 87 N 0.09 3.74 0.00 0.24 -0.04 -1.26 -4.42 135.00 133.35 3i6p n PRO 87 Ca -0.11 -2.91 0.07 0.00 -0.04 0.00 0.00 63.50 60.51 3i6p n PRO 87 Cb 0.55 -2.89 -0.08 0.00 -0.04 0.00 0.00 33.50 31.04 3i6p n PRO 87 CO 0.00 0.00 0.00 0.44 -0.04 0.00 0.00 175.50 175.90 3i6p n ILE 88 N 3.36 0.00 -2.25 0.52 -5.35 -1.26 -4.53 119.36 109.85 3i6p n ILE 88 Ca 0.60 -0.15 -0.26 0.00 -0.27 0.00 0.00 62.75 62.67 3i6p n ILE 88 Cb 0.30 1.00 0.06 0.00 -1.74 0.00 0.00 39.64 39.26 3i6p n ILE 88 CO 0.00 0.00 0.00 -0.83 -1.76 0.00 0.00 176.55 173.96 3i6p s GLY 89 N -2.39 1.68 0.00 3.28 0.00 -1.26 -4.86 107.32 103.77 3i6p s GLY 89 Ca 0.06 -0.91 0.29 0.00 0.00 0.00 0.00 44.72 44.16 3i6p s GLY 89 CO 0.61 -0.53 1.82 1.04 0.00 0.00 0.00 173.10 176.04