#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3d4t s GLU 2 N 0.00 3.91 0.17 0.00 2.02 -1.26 -4.41 118.70 119.12 3d4t s GLU 2 Ca 0.00 0.46 -0.25 0.00 0.02 0.00 0.00 54.97 55.21 3d4t s GLU 2 Cb 0.00 -3.74 -0.08 0.00 0.10 0.00 0.00 34.13 30.41 3d4t s GLU 2 CO 0.00 -0.68 0.77 -0.51 0.02 0.00 0.00 175.26 174.85 3d4t s LEU 3 N 2.90 4.56 0.06 1.80 1.43 -1.26 -0.95 118.68 127.21 3d4t s LEU 3 Ca 0.30 1.61 -0.06 0.00 -1.03 0.00 0.00 54.13 54.95 3d4t s LEU 3 Cb -0.14 -3.33 -0.01 0.00 0.03 0.00 0.00 46.19 42.74 3d4t s LEU 3 CO 0.13 0.19 0.12 0.00 0.23 0.00 0.00 176.35 177.02 3d4t s ARG 4 N -1.26 0.71 -0.36 1.70 1.70 -0.84 -4.05 118.95 116.56 3d4t s ARG 4 Ca 0.37 -0.92 -0.06 0.00 -0.47 0.00 0.00 55.73 54.64 3d4t s ARG 4 Cb -0.22 0.28 0.05 0.00 -0.57 0.00 0.00 34.95 34.49 3d4t s ARG 4 CO 0.25 -0.20 0.14 -1.17 -1.08 0.00 0.00 175.30 173.25 3d4t s LEU 5 N -2.59 4.57 -0.06 -1.89 2.96 -0.12 -0.92 118.68 120.62 3d4t s LEU 5 Ca 0.02 -1.31 -0.30 0.00 -0.22 0.00 0.00 54.13 52.32 3d4t s LEU 5 Cb 0.03 -1.88 -0.02 0.00 0.50 0.00 0.00 46.19 44.82 3d4t s LEU 5 CO -0.08 -0.39 1.02 -0.76 -1.32 0.00 0.00 176.35 174.82 3d4t s LEU 6 N 1.38 4.29 -0.31 -0.68 1.43 -0.25 -0.52 118.68 124.03 3d4t s LEU 6 Ca 0.00 1.61 -0.06 0.00 -1.03 0.00 0.00 54.13 54.65 3d4t s LEU 6 Cb -0.21 -3.56 0.02 0.00 0.03 0.00 0.00 46.19 42.48 3d4t s LEU 6 CO 0.02 -0.40 0.08 -0.32 0.23 0.00 0.00 176.35 175.96 3d4t s MET 7 N 1.66 2.88 -0.10 1.70 -2.45 0.64 0.02 119.30 123.64 3d4t s MET 7 Ca 0.51 -1.00 -0.20 0.00 -1.25 0.00 0.00 55.69 53.74 3d4t s MET 7 Cb -0.20 -3.37 -0.04 0.00 1.25 0.00 0.00 34.83 32.47 3d4t s MET 7 CO 0.22 -0.53 0.58 -0.06 1.05 0.00 0.00 175.02 176.28 3d4t s PHE 8 N 1.44 3.53 0.32 4.11 0.08 0.62 -0.57 117.98 127.51 3d4t s PHE 8 Ca 0.01 1.04 0.03 0.00 0.12 0.00 0.00 56.93 58.12 3d4t s PHE 8 Cb -0.18 -2.67 -0.05 0.00 -0.57 0.00 0.00 43.02 39.55 3d4t s PHE 8 CO 0.02 0.10 0.10 -1.21 -0.10 0.00 0.00 175.22 174.14 3d4t s GLU 9 N 0.81 1.63 0.14 0.44 2.02 0.31 -2.80 118.70 121.26 3d4t s GLU 9 Ca 0.31 -1.93 -0.17 0.00 0.02 0.00 0.00 54.97 53.20 3d4t s GLU 9 Cb -0.16 -0.50 0.04 0.00 0.10 0.00 0.00 34.13 33.60 3d4t s GLU 9 CO 0.13 -0.33 0.45 1.14 0.02 0.00 0.00 175.26 176.68 3d4t s GLN 10 N -3.88 1.16 0.33 1.61 -2.07 -1.26 -0.86 119.66 114.69 3d4t s GLN 10 Ca 0.34 -0.72 -0.28 0.00 -1.82 0.00 0.00 55.36 52.89 3d4t s GLN 10 Cb 0.07 0.49 -0.13 0.00 -1.09 0.00 0.00 33.01 32.35 3d4t s GLN 10 CO 0.15 -0.47 1.18 -2.30 -1.32 0.00 0.00 175.29 172.53 3d4t n PRO 11 N -0.27 1.83 -1.06 9.60 -0.02 -1.26 -2.39 135.00 141.44 3d4t n PRO 11 Ca -0.15 0.64 -0.02 0.00 -2.02 0.00 0.00 63.50 61.95 3d4t n PRO 11 Cb 0.64 -2.15 -0.01 0.00 -0.02 0.00 0.00 33.50 31.96 3d4t n PRO 11 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3d4t n GLY 12 N 0.94 0.53 3.52 -1.23 0.00 -1.26 -4.97 105.19 102.71 3d4t n GLY 12 Ca 0.06 -0.28 -0.42 0.00 0.00 0.00 0.00 46.02 45.39 3d4t n GLY 12 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3d4t h LEU 14 N 11.98 0.58 -0.97 0.00 6.46 -1.93 -1.93 115.31 129.49 3d4t h LEU 14 Ca 0.07 0.05 -0.11 0.00 -0.12 0.00 0.00 57.88 57.78 3d4t h LEU 14 Cb 1.03 -0.05 -0.01 0.00 -0.73 0.00 0.00 40.66 40.89 3d4t h LEU 14 CO 1.29 0.33 -0.47 1.88 -0.62 0.00 0.00 178.44 180.85 3d4t h TYR 15 N 0.70 0.12 -0.23 1.25 -1.99 -1.90 -0.74 116.97 114.18 3d4t h TYR 15 Ca 0.38 -0.04 -0.00 0.00 2.00 0.00 0.00 58.73 61.07 3d4t h TYR 15 Cb 0.37 -0.03 -0.01 0.00 2.00 0.00 0.00 36.73 39.06 3d4t h TYR 15 CO -0.08 0.55 0.14 0.00 -0.00 0.00 0.00 178.16 178.78 3d4t h ALA 17 N 1.05 1.20 -0.47 0.00 0.00 -0.89 -0.38 119.26 119.77 3d4t h ALA 17 Ca 0.08 -0.19 0.01 0.00 0.00 0.00 0.00 54.91 54.81 3d4t h ALA 17 Cb 0.01 -0.25 -0.02 0.00 0.00 0.00 0.00 17.79 17.53 3d4t h ALA 17 CO -0.02 0.57 0.31 0.00 0.00 0.00 0.00 179.25 180.11 3d4t h ARG 18 N 0.90 0.62 -0.50 0.00 3.08 -1.02 -0.95 114.38 116.51 3d4t h ARG 18 Ca 0.20 -0.04 0.03 0.00 0.07 0.00 0.00 59.98 60.25 3d4t h ARG 18 Cb 0.24 -0.14 -0.04 0.00 0.08 0.00 0.00 29.97 30.12 3d4t h ARG 18 CO -0.01 0.41 0.29 2.35 -1.07 0.00 0.00 179.97 181.94 3d4t h TRP 19 N 0.64 0.53 -0.55 3.04 7.01 -0.70 -1.46 115.95 124.47 3d4t h TRP 19 Ca 0.17 0.02 -0.01 0.00 2.11 0.00 0.00 58.89 61.19 3d4t h TRP 19 Cb -0.07 -0.17 -0.03 0.00 -2.10 0.00 0.00 29.16 26.79 3d4t h TRP 19 CO -0.04 0.29 0.31 -0.44 -2.79 0.00 0.00 178.44 175.77 3d4t h ASP 20 N 0.57 0.66 0.56 2.65 3.32 -0.66 -0.52 116.42 123.00 3d4t h ASP 20 Ca 0.21 -0.04 -0.29 0.00 0.02 0.00 0.00 57.03 56.93 3d4t h ASP 20 Cb 0.05 -0.17 0.00 0.00 0.22 0.00 0.00 39.33 39.44 3d4t h ASP 20 CO -0.11 0.52 -1.35 0.00 -1.72 0.00 0.00 179.24 176.58 3d4t h ALA 21 N 1.59 0.15 0.01 3.45 0.00 -1.05 -3.36 119.26 120.05 3d4t h ALA 21 Ca 0.20 -0.96 -0.40 0.00 0.00 0.00 0.00 54.91 53.74 3d4t h ALA 21 Cb -0.00 0.11 -0.06 0.00 0.00 0.00 0.00 17.79 17.83 3d4t h ALA 21 CO -0.03 1.02 -2.23 0.39 0.00 0.00 0.00 179.25 178.40 3d4t n GLU 22 N -3.51 0.60 -0.12 0.00 1.02 -0.56 -4.71 120.64 113.36 3d4t n GLU 22 Ca -0.11 0.32 -0.24 0.00 -0.02 0.00 0.00 57.16 57.11 3d4t n GLU 22 Cb 1.03 -1.56 -0.11 0.00 -0.02 0.00 0.00 31.44 30.78 3d4t n GLU 22 CO 0.00 0.00 0.00 -0.89 1.18 0.00 0.00 177.13 177.42 3d4t n ILE 23 N -4.14 1.54 -0.23 -3.67 2.08 -0.25 -4.62 119.36 110.07 3d4t n ILE 23 Ca -0.48 -0.45 0.03 0.00 0.56 0.00 0.00 62.75 62.42 3d4t n ILE 23 Cb 0.86 -1.70 0.14 0.00 -0.75 0.00 0.00 39.64 38.18 3d4t n ILE 23 CO 0.00 0.00 0.00 0.00 0.56 0.00 0.00 176.55 177.11 3d4t h ALA 24 N -0.45 0.74 -0.94 -1.39 0.00 -1.58 0.41 119.26 116.05 3d4t h ALA 24 Ca -0.59 0.20 -0.01 0.00 0.00 0.00 0.00 54.91 54.51 3d4t h ALA 24 Cb 1.74 0.33 -0.05 0.00 0.00 0.00 0.00 17.79 19.82 3d4t h ALA 24 CO -0.22 -0.39 0.56 -1.35 0.00 0.00 0.00 179.25 177.85 3d4t h PRO 25 N 0.14 1.27 -0.21 0.00 0.11 -1.83 -2.51 132.00 128.97 3d4t h PRO 25 Ca 0.37 -0.12 -0.14 0.00 0.11 0.00 0.00 66.00 66.22 3d4t h PRO 25 Cb 0.63 -0.27 -0.01 0.00 0.11 0.00 0.00 31.00 31.46 3d4t h PRO 25 CO -0.57 0.89 -0.44 1.96 -0.21 0.00 0.00 178.00 179.64 3d4t h GLN 26 N 1.29 0.53 -0.27 1.05 4.20 -1.58 -3.41 115.11 116.92 3d4t h GLN 26 Ca 0.33 -0.28 0.06 0.00 0.06 0.00 0.00 58.65 58.82 3d4t h GLN 26 Cb -0.05 0.01 -0.08 0.00 0.30 0.00 0.00 27.48 27.67 3d4t h GLN 26 CO -0.06 0.87 -0.38 -0.92 -0.67 0.00 0.00 178.83 177.67 3d4t h TYR 27 N 0.43 -1.08 0.00 2.96 3.20 -0.48 0.26 116.97 122.26 3d4t h TYR 27 Ca 0.03 0.05 0.00 0.00 3.14 0.00 0.00 58.73 61.95 3d4t h TYR 27 Cb 0.94 0.51 0.00 0.00 1.54 0.00 0.00 36.73 39.72 3d4t h TYR 27 CO 0.04 -0.43 0.00 -0.35 -1.64 0.00 0.00 178.16 175.78 3d4t n PRO 28 N -5.42 0.64 -0.01 1.82 -0.04 -1.26 -2.37 135.00 128.35 3d4t n PRO 28 Ca -0.02 0.01 0.11 0.00 -0.04 0.00 0.00 63.50 63.57 3d4t n PRO 28 Cb 0.35 -1.50 0.10 0.00 -0.04 0.00 0.00 33.50 32.40 3d4t n PRO 28 CO 0.00 0.00 0.00 1.28 -0.04 0.00 0.00 175.50 176.74 3d4t n LEU 29 N -1.05 2.84 -4.73 1.53 4.77 0.07 -4.56 117.00 115.87 3d4t n LEU 29 Ca 0.16 -1.03 -0.22 0.00 -0.03 0.00 0.00 56.01 54.89 3d4t n LEU 29 Cb 0.09 -0.01 -0.06 0.00 -2.33 0.00 0.00 43.42 41.11 3d4t n LEU 29 CO 0.13 0.49 -0.25 0.42 -1.33 0.00 0.00 177.39 176.85 3d4t s THR 30 N -1.80 3.94 0.18 -5.08 -4.23 -1.00 -5.02 115.64 102.63 3d4t s THR 30 Ca 0.26 -1.66 -0.13 0.00 -1.18 0.00 0.00 61.69 58.98 3d4t s THR 30 Cb 0.18 -3.12 0.08 0.00 1.34 0.00 0.00 72.50 70.98 3d4t s THR 30 CO 0.27 -0.36 1.79 0.44 -0.54 0.00 0.00 174.62 176.22 3d4t h ASP 31 N 1.69 0.37 -0.17 3.99 3.32 -1.93 -1.06 116.42 122.63 3d4t h ASP 31 Ca -0.46 0.03 -0.00 0.00 0.02 0.00 0.00 57.03 56.61 3d4t h ASP 31 Cb 1.24 -0.04 -0.01 0.00 0.22 0.00 0.00 39.33 40.75 3d4t h ASP 31 CO 0.61 0.26 0.10 -0.33 -1.72 0.00 0.00 179.24 178.15 3d4t h GLU 32 N 0.50 0.23 -0.94 3.56 3.07 -1.97 0.20 114.58 119.23 3d4t h GLU 32 Ca 0.23 -0.02 0.09 0.00 -0.50 0.00 0.00 59.36 59.16 3d4t h GLU 32 Cb 0.14 -0.05 -0.07 0.00 -0.84 0.00 0.00 28.75 27.93 3d4t h GLU 32 CO -0.16 0.20 0.59 0.78 -1.40 0.00 0.00 179.01 179.02 3d4t h GLY 33 N 0.19 1.48 1.98 -3.84 0.00 -1.48 -1.56 103.07 99.83 3d4t h GLY 33 Ca 0.06 -0.41 -0.18 0.00 0.00 0.00 0.00 47.33 46.80 3d4t h GLY 33 CO -0.01 0.22 -0.83 3.21 0.00 0.00 0.00 176.54 179.13 3d4t h ARG 34 N 1.00 0.02 -0.01 4.80 3.08 -0.86 -2.94 114.38 119.47 3d4t h ARG 34 Ca 0.44 -0.02 -0.11 0.00 0.07 0.00 0.00 59.98 60.36 3d4t h ARG 34 Cb 0.32 0.01 -0.01 0.00 0.08 0.00 0.00 29.97 30.37 3d4t h ARG 34 CO -0.22 0.84 -0.51 0.00 -1.07 0.00 0.00 179.97 179.01 3d4t h ALA 35 N 1.15 1.15 -2.33 0.04 0.00 -0.30 -3.39 119.26 115.58 3d4t h ALA 35 Ca -0.01 -0.46 -0.58 0.00 0.00 0.00 0.00 54.91 53.86 3d4t h ALA 35 Cb 1.46 -0.08 -0.38 0.00 0.00 0.00 0.00 17.79 18.80 3d4t h ALA 35 CO 0.11 0.64 -0.97 0.00 0.00 0.00 0.00 179.25 179.03 3d4t s ALA 36 N -3.88 1.30 0.37 0.00 0.00 -0.65 -4.39 121.76 114.51 3d4t s ALA 36 Ca -0.02 -2.39 -0.28 0.00 0.00 0.00 0.00 51.96 49.27 3d4t s ALA 36 Cb 0.13 -1.62 -0.11 0.00 0.00 0.00 0.00 23.12 21.53 3d4t s ALA 36 CO 0.75 -1.98 1.50 -2.30 0.00 0.00 0.00 175.76 173.73 3d4t n PRO 37 N 2.87 2.70 -2.84 0.00 -0.02 -1.12 -3.66 135.00 132.93 3d4t n PRO 37 Ca 0.29 0.95 -0.37 0.00 -2.02 0.00 0.00 63.50 62.35 3d4t n PRO 37 Cb 0.48 -2.69 -0.06 0.00 -0.02 0.00 0.00 33.50 31.21 3d4t n PRO 37 CO 0.00 0.00 0.00 0.54 1.98 0.00 0.00 175.50 178.02 3d4t s VAL 38 N -1.05 4.27 -0.05 -1.45 0.11 -1.26 -0.94 120.40 120.02 3d4t s VAL 38 Ca 0.54 1.75 -0.01 0.00 -2.93 0.00 0.00 61.98 61.33 3d4t s VAL 38 Cb -0.47 -4.02 0.03 0.00 -1.53 0.00 0.00 36.38 30.39 3d4t s VAL 38 CO 0.63 0.20 0.02 -1.10 -3.33 0.00 0.00 175.10 171.52 3d4t s GLN 39 N -1.92 0.36 0.05 1.54 -1.52 0.32 -4.90 119.66 113.58 3d4t s GLN 39 Ca 0.47 0.17 -0.18 0.00 -1.95 0.00 0.00 55.36 53.87 3d4t s GLN 39 Cb -0.19 -0.73 -0.06 0.00 -0.22 0.00 0.00 33.01 31.81 3d4t s GLN 39 CO 0.24 -0.26 0.54 1.03 -0.25 0.00 0.00 175.29 176.58 3d4t s ARG 40 N 1.76 4.16 0.08 2.91 0.52 -1.26 -0.26 118.95 126.86 3d4t s ARG 40 Ca 0.01 0.66 0.01 0.00 -0.52 0.00 0.00 55.73 55.89 3d4t s ARG 40 Cb -0.13 -3.25 -0.04 0.00 0.52 0.00 0.00 34.95 32.06 3d4t s ARG 40 CO -0.04 0.62 -0.05 -0.51 0.02 0.00 0.00 175.30 175.34 3d4t s LEU 41 N -0.99 2.49 -0.08 2.53 1.43 0.26 -4.91 118.68 119.42 3d4t s LEU 41 Ca 0.28 -0.98 -0.19 0.00 -1.03 0.00 0.00 54.13 52.21 3d4t s LEU 41 Cb -0.19 0.03 -0.04 0.00 0.03 0.00 0.00 46.19 46.02 3d4t s LEU 41 CO 0.17 -0.50 0.53 -1.10 0.23 0.00 0.00 176.35 175.68 3d4t s GLN 42 N -3.74 4.32 0.28 1.70 -1.52 -1.26 -0.53 119.66 118.91 3d4t s GLN 42 Ca 0.09 0.57 0.02 0.00 -1.95 0.00 0.00 55.36 54.09 3d4t s GLN 42 Cb 0.05 -3.40 0.62 0.00 -0.22 0.00 0.00 33.01 30.07 3d4t s GLN 42 CO -0.06 0.23 1.78 1.98 -0.25 0.00 0.00 175.29 178.96 3d4t h MET 43 N 6.32 0.70 -0.00 2.91 1.85 -1.33 -2.76 114.93 122.62 3d4t h MET 43 Ca -0.43 -0.04 0.00 0.00 -0.61 0.00 0.00 59.70 58.62 3d4t h MET 43 Cb 1.19 -0.16 0.00 0.00 0.43 0.00 0.00 31.60 33.06 3d4t h MET 43 CO 0.73 0.46 -0.29 0.54 -0.40 0.00 0.00 176.91 177.95 3d4t n ARG 44 N -4.80 0.46 -2.03 0.39 1.74 -1.26 -4.89 116.66 106.27 3d4t n ARG 44 Ca 0.20 -0.24 -0.32 0.00 -0.77 0.00 0.00 57.85 56.72 3d4t n ARG 44 Cb 0.49 -1.50 0.01 0.00 -1.02 0.00 0.00 32.46 30.44 3d4t n ARG 44 CO 0.00 0.00 0.00 -0.51 -1.52 0.00 0.00 177.63 175.60 3d4t s ASP 45 N -2.70 5.98 0.68 0.55 1.01 -1.04 -5.04 116.67 116.10 3d4t s ASP 45 Ca 0.20 1.68 -0.17 0.00 0.71 0.00 0.00 52.55 54.96 3d4t s ASP 45 Cb 0.19 -2.51 0.00 0.00 1.01 0.00 0.00 42.92 41.61 3d4t s ASP 45 CO 0.57 -1.03 1.28 -2.84 0.21 0.00 0.00 175.17 173.37 3d4t s PRO 46 N -4.36 2.38 0.52 8.23 0.02 -1.26 -4.96 135.00 135.58 3d4t s PRO 46 Ca 0.60 2.03 -0.20 0.00 0.02 0.00 0.00 61.00 63.45 3d4t s PRO 46 Cb -0.14 -1.83 -0.07 0.00 0.02 0.00 0.00 34.50 32.49 3d4t s PRO 46 CO 0.40 -1.72 1.10 -0.51 -0.33 0.00 0.00 177.00 175.95 3d4t s LEU 47 N -4.59 3.79 0.39 -5.54 1.43 -1.26 -4.99 118.68 107.91 3d4t s LEU 47 Ca 0.81 2.10 -0.25 0.00 -1.03 0.00 0.00 54.13 55.76 3d4t s LEU 47 Cb -0.36 -4.56 -0.11 0.00 0.03 0.00 0.00 46.19 41.18 3d4t s LEU 47 CO 0.42 -1.06 1.06 -2.65 0.23 0.00 0.00 176.35 174.35 3d4t n PRO 48 N -1.15 1.48 -1.60 1.29 -0.02 -1.26 -4.88 135.00 128.86 3d4t n PRO 48 Ca 0.11 0.52 -0.43 0.00 -2.02 0.00 0.00 63.50 61.69 3d4t n PRO 48 Cb 0.51 -2.06 0.00 0.00 -0.02 0.00 0.00 33.50 31.94 3d4t n PRO 48 CO 0.00 0.00 0.00 -2.30 1.98 0.00 0.00 175.50 175.18 3d4t n PRO 49 N 0.30 1.36 0.00 0.52 -0.02 -1.26 -2.88 135.00 133.02 3d4t n PRO 49 Ca 0.09 0.48 0.00 0.00 -2.02 0.00 0.00 63.50 62.05 3d4t n PRO 49 Cb 0.37 -1.96 0.00 0.00 -0.02 0.00 0.00 33.50 31.89 3d4t n PRO 49 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3d4t n GLY 50 N 1.20 2.98 3.68 -1.23 0.00 -1.26 -5.01 105.19 105.55 3d4t n GLY 50 Ca 0.09 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.69 3d4t n GLY 50 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 3d4t s LEU 51 N 0.00 4.23 -0.30 0.99 1.02 -1.14 -4.83 118.68 118.66 3d4t s LEU 51 Ca 0.00 1.51 -0.03 0.00 0.02 0.00 0.00 54.13 55.63 3d4t s LEU 51 Cb 0.00 -3.55 0.04 0.00 0.02 0.00 0.00 46.19 42.70 3d4t s LEU 51 CO 0.00 -0.46 0.02 -1.61 0.02 0.00 0.00 176.35 174.31 3d4t s GLU 52 N 2.10 2.59 0.10 1.70 0.41 0.14 -4.96 118.70 120.79 3d4t s GLU 52 Ca 0.48 -1.16 0.01 0.00 -0.41 0.00 0.00 54.97 53.88 3d4t s GLU 52 Cb -0.18 -3.22 -0.04 0.00 -1.78 0.00 0.00 34.13 28.91 3d4t s GLU 52 CO 0.17 -0.58 0.25 -0.51 -0.49 0.00 0.00 175.26 174.10 3d4t s LEU 53 N 1.32 4.35 0.29 1.80 1.43 -1.26 -1.32 118.68 125.27 3d4t s LEU 53 Ca -0.03 0.24 0.09 0.00 -1.03 0.00 0.00 54.13 53.40 3d4t s LEU 53 Cb -0.19 -2.95 0.41 0.00 0.03 0.00 0.00 46.19 43.49 3d4t s LEU 53 CO -0.01 0.12 1.65 0.00 0.23 0.00 0.00 176.35 178.34 3d4t h ALA 54 N 2.68 1.05 -2.98 4.21 0.00 -1.99 -3.47 119.26 118.77 3d4t h ALA 54 Ca -0.46 -0.49 0.03 0.00 0.00 0.00 0.00 54.91 53.99 3d4t h ALA 54 Cb 1.17 -0.09 -0.08 0.00 0.00 0.00 0.00 17.79 18.79 3d4t h ALA 54 CO 0.73 0.68 0.23 -0.98 0.00 0.00 0.00 179.25 179.91 3d4t s ARG 55 N -3.84 1.54 0.78 0.00 1.70 -1.26 -5.16 118.95 112.71 3d4t s ARG 55 Ca -0.03 -0.75 -0.15 0.00 -0.47 0.00 0.00 55.73 54.34 3d4t s ARG 55 Cb 0.13 0.59 0.03 0.00 -0.57 0.00 0.00 34.95 35.13 3d4t s ARG 55 CO 0.77 -0.70 0.91 -2.30 -1.08 0.00 0.00 175.30 172.90 3d4t n PRO 56 N -0.42 0.28 -3.05 3.89 -0.02 -1.26 -4.98 135.00 129.43 3d4t n PRO 56 Ca -0.10 0.15 -0.41 0.00 -2.02 0.00 0.00 63.50 61.13 3d4t n PRO 56 Cb 0.62 -2.19 -0.06 0.00 -0.02 0.00 0.00 33.50 31.85 3d4t n PRO 56 CO 0.00 0.00 0.00 0.08 1.98 0.00 0.00 175.50 177.56 3d4t s VAL 57 N -2.00 4.96 0.00 -1.45 1.01 -1.26 -4.92 120.40 116.75 3d4t s VAL 57 Ca 0.70 1.28 0.00 0.00 0.00 0.00 0.00 61.98 63.96 3d4t s VAL 57 Cb -0.31 -3.99 0.00 0.00 0.00 0.00 0.00 36.38 32.08 3d4t s VAL 57 CO 0.54 0.05 0.27 0.35 0.00 0.00 0.00 175.10 176.30 3d4t n THR 58 N 4.95 0.00 -4.45 3.92 -2.24 -1.26 -4.97 114.28 110.23 3d4t n THR 58 Ca 0.01 -0.42 -0.20 0.00 -2.27 0.00 0.00 64.05 61.17 3d4t n THR 58 Cb 0.49 1.10 -0.15 0.00 -2.10 0.00 0.00 70.33 69.67 3d4t n THR 58 CO 0.00 0.00 0.00 0.12 -0.57 0.00 0.00 175.07 174.62 3d4t s PHE 59 N -0.30 0.96 -0.02 4.78 5.36 -1.26 -5.15 117.98 122.35 3d4t s PHE 59 Ca 0.00 -0.19 0.07 0.00 -0.96 0.00 0.00 56.93 55.85 3d4t s PHE 59 Cb 0.00 -0.62 -0.02 0.00 -0.34 0.00 0.00 43.02 42.05 3d4t s PHE 59 CO 0.00 -0.02 -0.23 0.95 -1.46 0.00 0.00 175.22 174.47 3d4t s THR 60 N -0.28 1.78 0.26 0.12 -4.23 -1.26 -3.27 115.64 108.76 3d4t s THR 60 Ca 0.04 -0.97 -0.30 0.00 -1.18 0.00 0.00 61.69 59.28 3d4t s THR 60 Cb -0.04 -1.48 -0.09 0.00 1.34 0.00 0.00 72.50 72.22 3d4t s THR 60 CO -0.00 0.50 1.09 -2.16 -0.54 0.00 0.00 174.62 173.50 3d4t s PRO 61 N -0.55 4.65 -0.04 3.99 0.04 -1.26 -4.82 135.00 137.01 3d4t s PRO 61 Ca 0.09 1.77 0.07 0.00 0.04 0.00 0.00 61.00 62.97 3d4t s PRO 61 Cb -0.09 -3.21 -0.02 0.00 0.04 0.00 0.00 34.50 31.23 3d4t s PRO 61 CO -0.01 0.21 -0.24 0.99 0.04 0.00 0.00 177.00 177.99 3d4t s THR 62 N -1.01 2.15 -0.27 1.26 2.01 -1.12 -0.26 115.64 118.40 3d4t s THR 62 Ca 0.45 -1.06 -0.02 0.00 0.31 0.00 0.00 61.69 61.38 3d4t s THR 62 Cb -0.31 -1.76 0.04 0.00 0.01 0.00 0.00 72.50 70.47 3d4t s THR 62 CO 0.39 0.58 -0.03 -0.36 -0.69 0.00 0.00 174.62 174.51 3d4t s PHE 63 N -0.46 3.16 -0.27 4.92 0.08 0.23 -0.27 117.98 125.35 3d4t s PHE 63 Ca 0.05 -1.70 -0.10 0.00 0.12 0.00 0.00 56.93 55.30 3d4t s PHE 63 Cb -0.11 -2.08 -0.05 0.00 -0.57 0.00 0.00 43.02 40.21 3d4t s PHE 63 CO 0.01 -0.76 0.17 0.08 -0.10 0.00 0.00 175.22 174.61 3d4t s VAL 64 N 1.29 5.12 -0.30 -0.44 1.01 0.10 -0.74 120.40 126.45 3d4t s VAL 64 Ca -0.02 0.11 -0.29 0.00 0.00 0.00 0.00 61.98 61.77 3d4t s VAL 64 Cb -0.18 -3.43 0.02 0.00 0.00 0.00 0.00 36.38 32.78 3d4t s VAL 64 CO -0.03 0.27 1.07 -0.22 0.00 0.00 0.00 175.10 176.19 3d4t s LEU 65 N 1.73 3.97 -0.13 3.92 2.96 0.32 -1.09 118.68 130.37 3d4t s LEU 65 Ca 0.07 1.13 -0.05 0.00 -0.22 0.00 0.00 54.13 55.06 3d4t s LEU 65 Cb -0.16 -3.54 -0.04 0.00 0.50 0.00 0.00 46.19 42.95 3d4t s LEU 65 CO 0.10 -0.83 0.07 -0.04 -1.32 0.00 0.00 176.35 174.32 3d4t s MET 66 N 3.55 3.47 -0.40 1.98 -1.94 -0.10 0.02 119.30 125.89 3d4t s MET 66 Ca 0.45 -0.30 -0.06 0.00 -1.71 0.00 0.00 55.69 54.07 3d4t s MET 66 Cb -0.13 -3.06 0.08 0.00 2.01 0.00 0.00 34.83 33.73 3d4t s MET 66 CO 0.13 0.58 0.20 0.00 -0.01 0.00 0.00 175.02 175.92 3d4t s ALA 67 N -0.50 3.18 0.00 3.03 0.00 0.16 -1.98 121.76 125.64 3d4t s ALA 67 Ca 0.10 -2.21 0.00 0.00 0.00 0.00 0.00 51.96 49.85 3d4t s ALA 67 Cb -0.12 -2.47 0.00 0.00 0.00 0.00 0.00 23.12 20.53 3d4t s ALA 67 CO 0.02 -1.64 0.00 0.41 0.00 0.00 0.00 175.76 174.55 3d4t n GLY 68 N 4.77 2.68 1.56 0.00 0.00 -0.13 -2.43 105.19 111.64 3d4t n GLY 68 Ca -0.08 -0.26 0.10 0.00 0.00 0.00 0.00 46.02 45.78 3d4t n GLY 68 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 3d4t n ASP 69 N 6.29 4.61 -4.17 1.61 8.00 -1.26 -4.89 116.55 126.73 3d4t n ASP 69 Ca 0.00 -2.33 -0.30 0.00 0.71 0.00 0.00 54.79 52.88 3d4t n ASP 69 Cb 0.00 -0.56 -0.17 0.00 -0.02 0.00 0.00 41.12 40.37 3d4t n ASP 69 CO 0.00 0.00 0.00 -0.69 -0.39 0.00 0.00 177.20 176.12 3d4t s VAL 70 N -1.62 1.78 0.17 2.53 1.01 -1.02 0.26 120.40 123.50 3d4t s VAL 70 Ca 0.52 -0.87 -0.32 0.00 0.00 0.00 0.00 61.98 61.31 3d4t s VAL 70 Cb 0.31 -1.54 -0.12 0.00 0.00 0.00 0.00 36.38 35.03 3d4t s VAL 70 CO 0.28 0.50 1.77 1.21 0.00 0.00 0.00 175.10 178.85 3d4t n GLU 71 N 3.47 2.75 -0.02 2.72 2.13 -0.44 -0.67 120.64 130.59 3d4t n GLU 71 Ca -0.20 1.00 -0.21 0.00 0.66 0.00 0.00 57.16 58.41 3d4t n GLU 71 Cb 0.53 -2.86 -0.14 0.00 0.27 0.00 0.00 31.44 29.24 3d4t n GLU 71 CO 0.00 0.00 0.00 0.45 -0.41 0.00 0.00 177.13 177.17 3d4t n SER 72 N 4.70 2.08 -3.73 4.31 2.88 0.10 -4.84 113.62 119.12 3d4t n SER 72 Ca 0.17 0.16 0.03 0.00 -1.33 0.00 0.00 58.87 57.89 3d4t n SER 72 Cb 0.36 -0.77 0.01 0.00 -0.75 0.00 0.00 64.21 63.05 3d4t n SER 72 CO 0.00 0.00 0.00 -0.83 -1.23 0.00 0.00 175.04 172.98 3d4t s GLY 73 N -5.72 -0.27 0.11 0.46 0.00 -1.09 -5.00 107.32 95.81 3d4t s GLY 73 Ca -0.24 0.36 -0.11 0.00 0.00 0.00 0.00 44.72 44.73 3d4t s GLY 73 CO 0.75 3.29 0.26 1.09 0.00 0.00 0.00 173.10 178.49 3d4t s ARG 74 N -2.15 0.95 -0.08 2.90 1.70 -1.26 -0.52 118.95 120.48 3d4t s ARG 74 Ca 0.23 -0.91 0.05 0.00 -0.47 0.00 0.00 55.73 54.63 3d4t s ARG 74 Cb 0.02 0.38 -0.00 0.00 -0.57 0.00 0.00 34.95 34.78 3d4t s ARG 74 CO -0.02 -0.33 -0.23 -0.51 -1.08 0.00 0.00 175.30 173.13 3d4t s LEU 75 N -2.86 2.03 -0.28 -1.89 1.43 0.08 -4.98 118.68 112.22 3d4t s LEU 75 Ca 0.06 -0.51 -0.07 0.00 -1.03 0.00 0.00 54.13 52.58 3d4t s LEU 75 Cb 0.04 -1.32 -0.00 0.00 0.03 0.00 0.00 46.19 44.94 3d4t s LEU 75 CO -0.10 0.18 0.06 -1.61 0.23 0.00 0.00 176.35 175.11 3d4t s GLU 76 N 0.17 3.25 0.00 1.70 2.02 -1.26 -0.60 118.70 123.98 3d4t s GLU 76 Ca -0.12 -0.75 0.00 0.00 0.02 0.00 0.00 54.97 54.12 3d4t s GLU 76 Cb -0.16 -3.32 0.00 0.00 0.10 0.00 0.00 34.13 30.75 3d4t s GLU 76 CO 0.06 -0.36 0.00 0.41 0.02 0.00 0.00 175.26 175.39 3d4t n GLY 77 N 4.87 1.03 2.39 -1.39 0.00 0.64 -4.94 105.19 107.79 3d4t n GLY 77 Ca -0.15 -2.00 -0.26 0.00 0.00 0.00 0.00 46.02 43.61 3d4t n GLY 77 CO 0.00 0.00 0.00 2.98 0.00 0.00 0.00 173.32 176.30 3d4t n TYR 78 N 1.44 -1.05 0.51 1.61 9.36 -1.26 -4.86 117.16 122.91 3d4t n TYR 78 Ca 0.00 -3.23 0.07 0.00 3.32 0.00 0.00 57.90 58.06 3d4t n TYR 78 Cb 0.00 0.28 0.30 0.00 -0.63 0.00 0.00 39.34 39.30 3d4t n TYR 78 CO 0.00 0.00 0.00 -2.30 0.22 0.00 0.00 176.86 174.78 3d4t n PRO 79 N 2.73 0.04 0.00 2.98 -0.02 -1.26 -4.95 135.00 134.53 3d4t n PRO 79 Ca 0.29 0.24 0.00 0.00 -2.02 0.00 0.00 63.50 62.01 3d4t n PRO 79 Cb 0.49 -1.50 0.00 0.00 -0.02 0.00 0.00 33.50 32.47 3d4t n PRO 79 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3d4t n GLY 80 N -0.10 3.08 0.26 -1.23 0.00 -1.26 -4.91 105.19 101.03 3d4t n GLY 80 Ca 0.04 -1.49 -0.00 0.00 0.00 0.00 0.00 46.02 44.57 3d4t n GLY 80 CO 0.00 0.00 0.00 0.83 0.00 0.00 0.00 173.32 174.15 3d4t h GLU 81 N 0.00 0.61 0.00 1.61 5.08 -1.99 -1.88 114.58 118.00 3d4t h GLU 81 Ca 0.00 -0.04 0.00 0.00 -1.00 0.00 0.00 59.36 58.32 3d4t h GLU 81 Cb 0.00 -0.14 0.00 0.00 0.50 0.00 0.00 28.75 29.11 3d4t h GLU 81 CO 0.00 0.40 0.00 -0.25 -1.00 0.00 0.00 179.01 178.16 3d4t n ASP 82 N -4.84 0.76 0.07 1.42 9.92 -1.26 -2.35 116.55 120.27 3d4t n ASP 82 Ca 0.10 0.64 -0.21 0.00 -0.53 0.00 0.00 54.79 54.78 3d4t n ASP 82 Cb 0.23 -0.82 -0.15 0.00 -0.64 0.00 0.00 41.12 39.74 3d4t n ASP 82 CO 0.00 0.00 0.00 -0.26 0.13 0.00 0.00 177.20 177.07 3d4t h PHE 83 N 0.00 0.65 0.41 1.24 0.04 -1.71 -3.40 116.94 114.17 3d4t h PHE 83 Ca 0.00 -0.48 -0.02 0.00 2.80 0.00 0.00 57.97 60.27 3d4t h PHE 83 Cb 0.51 -0.03 0.00 0.00 2.20 0.00 0.00 35.95 38.64 3d4t h PHE 83 CO 0.00 1.62 -0.20 0.35 -0.60 0.00 0.00 178.31 179.48 3d4t h PHE 84 N 0.10 -0.51 0.07 -0.55 3.57 -1.03 -2.98 116.94 115.62 3d4t h PHE 84 Ca -0.33 -0.01 0.00 0.00 3.53 0.00 0.00 57.97 61.16 3d4t h PHE 84 Cb 2.08 0.17 -0.01 0.00 2.79 0.00 0.00 35.95 40.98 3d4t h PHE 84 CO 0.09 -0.24 -0.08 -1.49 -2.23 0.00 0.00 178.31 174.37 3d4t h TRP 85 N -0.70 -0.20 0.00 0.41 4.06 -1.74 -0.33 115.95 117.46 3d4t h TRP 85 Ca -0.06 0.00 -0.10 0.00 2.06 0.00 0.00 58.89 60.79 3d4t h TRP 85 Cb 0.50 0.08 -0.01 0.00 -1.00 0.00 0.00 29.16 28.72 3d4t h TRP 85 CO -0.01 -0.12 -0.50 -1.00 -3.56 0.00 0.00 178.44 173.25 3d4t h PRO 86 N -0.17 0.00 -0.08 0.49 0.13 -1.76 -1.14 132.00 129.47 3d4t h PRO 86 Ca 0.01 0.00 -0.18 0.00 -0.87 0.00 0.00 66.00 64.95 3d4t h PRO 86 Cb 0.17 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 31.29 3d4t h PRO 86 CO -0.03 0.50 -0.74 0.52 -0.23 0.00 0.00 178.00 178.03 3d4t h MET 87 N 0.00 0.40 -0.31 0.86 2.86 -1.35 -2.22 114.93 115.18 3d4t h MET 87 Ca -0.00 -0.33 -0.04 0.00 -2.06 0.00 0.00 59.70 57.26 3d4t h MET 87 Cb 1.13 0.07 -0.01 0.00 0.06 0.00 0.00 31.60 32.85 3d4t h MET 87 CO 0.06 0.97 0.02 1.25 1.06 0.00 0.00 176.91 180.28 3d4t h LEU 88 N 0.27 0.52 -0.86 1.22 5.85 -0.96 -2.61 115.31 118.74 3d4t h LEU 88 Ca -0.03 -0.29 0.10 0.00 0.84 0.00 0.00 57.88 58.50 3d4t h LEU 88 Cb 1.31 -0.14 -0.08 0.00 0.37 0.00 0.00 40.66 42.13 3d4t h LEU 88 CO 0.13 0.68 0.50 0.00 -0.34 0.00 0.00 178.44 179.40 3d4t h ALA 89 N 0.85 1.25 -0.67 1.25 0.00 -1.10 0.90 119.26 121.74 3d4t h ALA 89 Ca 0.09 0.03 0.02 0.00 0.00 0.00 0.00 54.91 55.05 3d4t h ALA 89 Cb 0.40 -0.14 -0.04 0.00 0.00 0.00 0.00 17.79 18.02 3d4t h ALA 89 CO 0.01 0.11 0.43 -0.09 0.00 0.00 0.00 179.25 179.72 3d4t h ARG 90 N 0.82 0.85 -0.47 0.00 2.43 -1.28 0.38 114.38 117.10 3d4t h ARG 90 Ca 0.42 -0.05 -0.01 0.00 -0.81 0.00 0.00 59.98 59.53 3d4t h ARG 90 Cb 0.41 -0.19 -0.02 0.00 -0.42 0.00 0.00 29.97 29.75 3d4t h ARG 90 CO -0.26 0.56 0.24 -0.07 -1.51 0.00 0.00 179.97 178.93 3d4t h LEU 91 N 0.87 0.61 -0.68 3.80 3.38 -0.76 -2.45 115.31 120.08 3d4t h LEU 91 Ca 0.26 -0.11 -0.06 0.00 0.09 0.00 0.00 57.88 58.06 3d4t h LEU 91 Cb -0.05 -0.16 -0.03 0.00 0.09 0.00 0.00 40.66 40.52 3d4t h LEU 91 CO -0.08 0.55 0.19 0.40 0.09 0.00 0.00 178.44 179.59 3d4t h ILE 92 N 0.62 1.26 -0.91 1.22 2.04 -0.45 -2.60 117.51 118.69 3d4t h ILE 92 Ca 0.16 -0.91 0.06 0.00 1.00 0.00 0.00 64.86 65.18 3d4t h ILE 92 Cb 0.09 0.55 -0.06 0.00 -0.74 0.00 0.00 36.82 36.67 3d4t h ILE 92 CO -0.02 0.35 0.59 1.23 0.00 0.00 0.00 178.15 180.30 3d4t h GLY 93 N 1.00 1.32 1.74 5.37 0.00 -0.86 -2.86 103.07 108.77 3d4t h GLY 93 Ca 0.22 -0.42 0.00 0.00 0.00 0.00 0.00 47.33 47.12 3d4t h GLY 93 CO -0.00 0.32 -0.26 0.06 0.00 0.00 0.00 176.54 176.66 3d4t h GLN 94 N 1.05 0.00 0.00 4.80 3.07 -1.11 -2.92 115.11 120.00 3d4t h GLN 94 Ca 0.38 0.00 0.00 0.00 0.09 0.00 0.00 58.65 59.12 3d4t h GLN 94 Cb 0.17 0.00 0.00 0.00 0.08 0.00 0.00 27.48 27.73 3d4t h GLN 94 CO -0.14 0.00 0.00 0.00 0.09 0.00 0.00 178.83 178.78 3d4t n ALA 95 N -2.10 2.09 -3.36 0.06 0.00 -1.01 -3.99 120.51 112.20 3d4t n ALA 95 Ca 0.03 -0.08 -0.24 0.00 0.00 0.00 0.00 53.44 53.16 3d4t n ALA 95 Cb 0.53 -1.39 -0.09 0.00 0.00 0.00 0.00 19.45 18.50 3d4t n ALA 95 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 177.50 175.67 3d4t s GLU 96 N -3.01 0.75 0.00 0.00 -1.05 -1.11 -4.73 118.70 109.55 3d4t s GLU 96 Ca 0.11 -1.53 0.00 0.00 -0.15 0.00 0.00 54.97 53.40 3d4t s GLU 96 Cb 0.15 -1.13 0.00 0.00 -0.44 0.00 0.00 34.13 32.72 3d4t s GLU 96 CO 0.44 -1.29 0.00 -3.68 0.95 0.00 0.00 175.26 171.68