#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1sqq n HIS 2 N 0.00 0.00 1.02 0.66 1.44 -1.26 -2.78 115.22 114.30 1sqq n HIS 2 Ca 0.00 0.00 0.13 0.00 -2.01 0.00 0.00 57.72 55.84 1sqq n HIS 2 Cb 0.00 -0.21 0.51 0.00 0.12 0.00 0.00 29.99 30.42 1sqq n HIS 2 CO 0.00 0.00 0.00 0.25 -2.81 0.00 0.00 176.34 173.78 1sqq n THR 3 N -1.21 0.00 1.88 0.61 -2.24 -1.26 -3.10 114.28 108.96 1sqq n THR 3 Ca 0.16 -0.00 0.14 0.00 -2.27 0.00 0.00 64.05 62.08 1sqq n THR 3 Cb 0.19 -0.27 0.83 0.00 -2.10 0.00 0.00 70.33 68.98 1sqq n THR 3 CO 0.00 0.00 0.00 0.47 -0.57 0.00 0.00 175.07 174.97 1sqq n ASP 4 N -1.48 0.00 -4.59 3.42 10.43 -1.12 -4.72 116.55 118.49 1sqq n ASP 4 Ca 0.07 -1.01 -0.41 0.00 2.57 0.00 0.00 54.79 56.01 1sqq n ASP 4 Cb 0.34 0.00 -0.06 0.00 1.84 0.00 0.00 41.12 43.23 1sqq n ASP 4 CO 0.00 0.00 0.00 -0.63 -1.07 0.00 0.00 177.20 175.50 1sqq s ILE 5 N -2.00 4.90 0.21 0.53 1.01 -1.18 -5.02 121.20 119.66 1sqq s ILE 5 Ca 0.42 0.78 0.09 0.00 0.00 0.00 0.00 60.65 61.93 1sqq s ILE 5 Cb 0.19 -4.04 -0.04 0.00 0.01 0.00 0.00 42.46 38.58 1sqq s ILE 5 CO 0.32 -0.22 -0.03 -0.54 0.00 0.00 0.00 174.94 174.47 1sqq s LYS 6 N 2.69 2.26 -0.01 2.79 1.02 -1.26 -5.10 119.74 122.12 1sqq s LYS 6 Ca 0.26 -1.28 -0.25 0.00 0.02 0.00 0.00 55.97 54.71 1sqq s LYS 6 Cb -0.15 -2.22 -0.04 0.00 -0.52 0.00 0.00 37.83 34.90 1sqq s LYS 6 CO 0.13 0.41 0.78 0.08 -0.92 0.00 0.00 175.35 175.84 1sqq s VAL 7 N -1.97 4.88 0.79 3.17 1.01 -1.26 -5.04 120.40 121.99 1sqq s VAL 7 Ca 0.28 1.65 -0.16 0.00 0.00 0.00 0.00 61.98 63.76 1sqq s VAL 7 Cb -0.08 -4.13 -0.04 0.00 0.00 0.00 0.00 36.38 32.13 1sqq s VAL 7 CO 0.18 0.28 0.32 -2.65 0.00 0.00 0.00 175.10 173.23 1sqq n PRO 8 N 3.41 0.10 -2.59 2.72 -0.02 -1.26 -4.92 135.00 132.44 1sqq n PRO 8 Ca -0.00 0.07 -0.41 0.00 -2.02 0.00 0.00 63.50 61.14 1sqq n PRO 8 Cb 0.51 -1.70 -0.04 0.00 -0.02 0.00 0.00 33.50 32.25 1sqq n PRO 8 CO 0.00 0.00 0.00 0.34 1.98 0.00 0.00 175.50 177.82 1sqq s ASP 9 N -1.53 7.31 -0.12 2.55 2.15 -1.26 -4.92 116.67 120.85 1sqq s ASP 9 Ca 0.60 1.91 0.15 0.00 0.43 0.00 0.00 52.55 55.64 1sqq s ASP 9 Cb -0.31 -2.59 0.40 0.00 -0.30 0.00 0.00 42.92 40.12 1sqq s ASP 9 CO 0.63 -0.23 1.30 0.49 -0.17 0.00 0.00 175.17 177.19 1sqq n PHE 10 N 3.08 0.58 -0.23 -5.34 3.01 -1.26 -4.75 117.46 112.55 1sqq n PHE 10 Ca 0.04 -0.81 0.15 0.00 1.01 0.00 0.00 57.45 57.85 1sqq n PHE 10 Cb 0.48 -0.21 0.46 0.00 -0.01 0.00 0.00 39.48 40.20 1sqq n PHE 10 CO 0.00 0.00 0.00 0.77 1.01 0.00 0.00 176.76 178.54 1sqq h SER 11 N 1.31 0.50 -0.73 4.37 0.02 -1.93 0.45 113.55 117.54 1sqq h SER 11 Ca 0.00 0.04 0.07 0.00 -0.84 0.00 0.00 61.79 61.05 1sqq h SER 11 Cb 1.14 -0.06 -0.05 0.00 0.14 0.00 0.00 62.40 63.58 1sqq h SER 11 CO 0.12 0.24 0.48 0.44 -1.14 0.00 0.00 176.83 176.97 1sqq h ASP 12 N 0.52 0.66 0.26 3.07 5.19 -2.02 -3.11 116.42 121.00 1sqq h ASP 12 Ca 0.43 0.00 -0.33 0.00 -0.62 0.00 0.00 57.03 56.52 1sqq h ASP 12 Cb 0.89 -0.14 -0.06 0.00 0.18 0.00 0.00 39.33 40.20 1sqq h ASP 12 CO -0.17 0.42 -2.02 -1.22 -3.12 0.00 0.00 179.24 173.13 1sqq n TYR 13 N -4.48 0.55 -1.68 4.55 4.01 0.14 -4.94 117.16 115.30 1sqq n TYR 13 Ca 0.11 0.20 -0.45 0.00 -0.16 0.00 0.00 57.90 57.60 1sqq n TYR 13 Cb 0.24 -1.10 -0.04 0.00 -0.31 0.00 0.00 39.34 38.13 1sqq n TYR 13 CO 0.00 0.00 0.00 0.54 -0.46 0.00 0.00 176.86 176.94 1sqq n ARG 14 N -2.92 2.26 -0.68 -0.72 1.74 0.10 -4.95 116.66 111.49 1sqq n ARG 14 Ca -0.24 0.81 -0.31 0.00 -0.77 0.00 0.00 57.85 57.34 1sqq n ARG 14 Cb 1.10 -2.58 0.17 0.00 -1.02 0.00 0.00 32.46 30.13 1sqq n ARG 14 CO 0.00 0.00 0.00 0.54 -1.52 0.00 0.00 177.63 176.65 1sqq n ARG 15 N 3.22 -0.87 -0.19 5.56 1.74 -1.26 -4.92 116.66 119.94 1sqq n ARG 15 Ca 0.15 -0.21 -0.10 0.00 -0.77 0.00 0.00 57.85 56.93 1sqq n ARG 15 Cb 0.31 -2.09 0.01 0.00 -1.02 0.00 0.00 32.46 29.67 1sqq n ARG 15 CO 0.00 0.00 0.00 -1.35 -1.52 0.00 0.00 177.63 174.76 1sqq h PRO 16 N -1.94 0.94 0.00 5.56 0.11 -1.97 -2.90 132.00 131.80 1sqq h PRO 16 Ca -0.47 -0.30 0.00 0.00 0.11 0.00 0.00 66.00 65.34 1sqq h PRO 16 Cb 1.29 -0.09 0.00 0.00 0.11 0.00 0.00 31.00 32.32 1sqq h PRO 16 CO 0.40 0.95 0.00 0.39 -0.21 0.00 0.00 178.00 179.53 1sqq n GLU 17 N -4.28 0.05 -3.19 1.05 1.02 -1.26 -2.08 120.64 111.95 1sqq n GLU 17 Ca 0.02 0.26 -0.24 0.00 -0.02 0.00 0.00 57.16 57.18 1sqq n GLU 17 Cb 0.32 -1.50 -0.05 0.00 -0.02 0.00 0.00 31.44 30.19 1sqq n GLU 17 CO 0.00 0.00 0.00 0.28 1.18 0.00 0.00 177.13 178.59 1sqq n VAL 18 N -1.30 0.88 0.00 2.62 0.31 -1.09 -4.76 118.33 114.99 1sqq n VAL 18 Ca 0.02 -4.76 0.00 0.00 -0.01 0.00 0.00 64.34 59.59 1sqq n VAL 18 Cb 0.03 -1.39 0.00 0.00 -0.91 0.00 0.00 33.84 31.58 1sqq n VAL 18 CO 0.00 0.00 0.00 0.18 -1.32 0.00 0.00 176.83 175.69 1sqq n LEU 19 N 0.62 0.00 -4.52 7.52 4.77 -0.89 -4.53 117.00 119.98 1sqq n LEU 19 Ca 0.26 -0.11 -0.42 0.00 -0.03 0.00 0.00 56.01 55.71 1sqq n LEU 19 Cb 0.51 0.00 -0.09 0.00 -2.33 0.00 0.00 43.42 41.51 1sqq n LEU 19 CO 0.27 0.00 0.02 -0.62 -1.33 0.00 0.00 177.39 175.73 1sqq s ASP 20 N -1.47 6.16 0.50 -1.43 3.68 -1.26 -4.90 116.67 117.95 1sqq s ASP 20 Ca 0.00 -0.46 0.18 0.00 2.13 0.00 0.00 52.55 54.40 1sqq s ASP 20 Cb 0.00 -2.19 1.24 0.00 -1.45 0.00 0.00 42.92 40.52 1sqq s ASP 20 CO 0.00 -0.40 2.08 0.28 0.13 0.00 0.00 175.17 177.25 1sqq h SER 21 N 8.56 0.09 1.08 -0.34 0.02 -1.99 -1.88 113.55 119.08 1sqq h SER 21 Ca -0.29 -0.00 -0.02 0.00 -0.84 0.00 0.00 61.79 60.64 1sqq h SER 21 Cb 1.13 -0.02 -0.00 0.00 0.14 0.00 0.00 62.40 63.65 1sqq h SER 21 CO 0.72 0.06 -0.10 0.00 -1.14 0.00 0.00 176.83 176.36 1sqq h THR 22 N 0.10 0.25 -3.47 -2.27 1.03 -2.05 -3.46 112.91 103.05 1sqq h THR 22 Ca 0.12 -0.84 -0.57 0.00 -0.01 0.00 0.00 66.41 65.11 1sqq h THR 22 Cb 0.35 1.68 -0.19 0.00 -1.07 0.00 0.00 68.15 68.91 1sqq h THR 22 CO -0.01 0.10 -0.81 -0.75 -0.01 0.00 0.00 175.52 174.04 1sqq s LYS 23 N -3.61 1.29 0.99 0.00 2.20 -0.71 -5.13 119.74 114.78 1sqq s LYS 23 Ca 0.01 -1.37 -0.13 0.00 -0.36 0.00 0.00 55.97 54.12 1sqq s LYS 23 Cb 0.09 -1.48 0.08 0.00 -1.51 0.00 0.00 37.83 35.01 1sqq s LYS 23 CO 0.60 0.32 0.50 0.45 -0.36 0.00 0.00 175.35 176.86 1sqq n SER 24 N 0.52 -1.71 -0.00 1.43 2.88 -1.26 -4.79 113.62 110.68 1sqq n SER 24 Ca -0.15 0.23 0.00 0.00 -1.33 0.00 0.00 58.87 57.63 1sqq n SER 24 Cb 0.56 -1.21 -0.00 0.00 -0.75 0.00 0.00 64.21 62.80 1sqq n SER 24 CO 0.00 0.00 0.00 -1.20 -1.23 0.00 0.00 175.04 172.61 1sqq n SER 25 N -2.12 2.96 0.02 -3.46 7.64 -1.26 -4.49 113.62 112.91 1sqq n SER 25 Ca 0.06 -0.20 0.22 0.00 1.01 0.00 0.00 58.87 59.96 1sqq n SER 25 Cb 0.55 1.02 0.73 0.00 -1.01 0.00 0.00 64.21 65.50 1sqq n SER 25 CO 0.00 0.00 0.00 0.11 -3.01 0.00 0.00 175.04 172.14 1sqq h LYS 26 N 0.00 0.00 0.35 1.43 1.79 -1.98 -2.72 116.57 115.44 1sqq h LYS 26 Ca 0.00 0.00 -0.02 0.00 -2.18 0.00 0.00 60.65 58.45 1sqq h LYS 26 Cb 0.02 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 30.68 1sqq h LYS 26 CO 0.00 0.00 -0.17 0.93 -1.08 0.00 0.00 179.45 179.13 1sqq h GLU 27 N 0.00 -0.46 0.00 3.15 5.08 -1.98 -3.29 114.58 117.09 1sqq h GLU 27 Ca 0.25 0.03 0.00 0.00 -1.00 0.00 0.00 59.36 58.64 1sqq h GLU 27 Cb 1.17 0.10 0.00 0.00 0.50 0.00 0.00 28.75 30.52 1sqq h GLU 27 CO -0.00 -0.31 0.00 -1.13 -1.00 0.00 0.00 179.01 176.57 1sqq n SER 28 N -4.66 0.37 -0.14 1.42 3.41 -1.08 -3.38 113.62 109.56 1sqq n SER 28 Ca -0.06 0.64 -0.04 0.00 -0.26 0.00 0.00 58.87 59.15 1sqq n SER 28 Cb 0.19 -0.70 0.02 0.00 -0.26 0.00 0.00 64.21 63.46 1sqq n SER 28 CO 0.00 0.00 0.00 0.77 -0.16 0.00 0.00 175.04 175.65 1sqq h SER 29 N 0.00 -0.58 0.06 4.04 4.64 -1.56 0.19 113.55 120.34 1sqq h SER 29 Ca 0.00 0.15 0.02 0.00 -0.47 0.00 0.00 61.79 61.50 1sqq h SER 29 Cb 0.12 0.34 -0.03 0.00 -0.31 0.00 0.00 62.40 62.52 1sqq h SER 29 CO 0.00 -0.20 -0.22 -0.33 -0.87 0.00 0.00 176.83 175.21 1sqq h GLU 30 N -0.07 -0.37 -0.83 4.77 5.08 -1.77 0.48 114.58 121.88 1sqq h GLU 30 Ca 0.22 0.03 -0.02 0.00 -1.00 0.00 0.00 59.36 58.58 1sqq h GLU 30 Cb 0.40 0.08 -0.04 0.00 0.50 0.00 0.00 28.75 29.70 1sqq h GLU 30 CO -0.50 -0.25 0.42 0.00 -1.00 0.00 0.00 179.01 177.68 1sqq h ALA 31 N 0.44 1.06 -0.28 3.43 0.00 -1.71 1.06 119.26 123.26 1sqq h ALA 31 Ca 0.04 -0.15 -0.02 0.00 0.00 0.00 0.00 54.91 54.78 1sqq h ALA 31 Cb 0.43 -0.33 -0.01 0.00 0.00 0.00 0.00 17.79 17.88 1sqq h ALA 31 CO -0.16 0.61 0.09 0.00 0.00 0.00 0.00 179.25 179.78 1sqq h ARG 32 N 1.16 0.43 -0.09 0.00 3.08 0.35 0.71 114.38 120.02 1sqq h ARG 32 Ca 0.29 -0.09 -0.07 0.00 0.07 0.00 0.00 59.98 60.17 1sqq h ARG 32 Cb 0.09 -0.06 0.00 0.00 0.08 0.00 0.00 29.97 30.07 1sqq h ARG 32 CO -0.04 0.49 -0.22 0.87 -1.07 0.00 0.00 179.97 180.00 1sqq h LYS 33 N 0.29 0.31 -0.73 0.04 1.57 0.09 -2.52 116.57 115.63 1sqq h LYS 33 Ca 0.09 -0.21 0.08 0.00 -1.87 0.00 0.00 60.65 58.74 1sqq h LYS 33 Cb 0.24 0.03 -0.11 0.00 0.08 0.00 0.00 32.23 32.47 1sqq h LYS 33 CO -0.00 0.82 -0.55 0.78 -0.57 0.00 0.00 179.45 179.93 1sqq h GLY 34 N -0.15 -0.80 0.18 3.86 0.00 0.14 0.41 103.07 106.72 1sqq h GLY 34 Ca -0.00 0.72 0.05 0.00 0.00 0.00 0.00 47.33 48.10 1sqq h GLY 34 CO 0.05 -0.06 -0.32 -2.75 0.00 0.00 0.00 176.54 173.47 1sqq h PHE 35 N -0.18 -0.87 -0.08 5.60 3.04 0.47 0.21 116.94 125.14 1sqq h PHE 35 Ca 0.14 0.04 -0.07 0.00 3.98 0.00 0.00 57.97 62.06 1sqq h PHE 35 Cb 0.51 0.40 -0.01 0.00 2.56 0.00 0.00 35.95 39.41 1sqq h PHE 35 CO -0.87 -0.40 -0.28 0.77 -2.02 0.00 0.00 178.31 175.52 1sqq h SER 36 N -0.40 0.13 -0.07 0.41 0.02 -0.85 -2.73 113.55 110.06 1sqq h SER 36 Ca 0.09 -0.04 -0.12 0.00 -0.84 0.00 0.00 61.79 60.88 1sqq h SER 36 Cb 0.54 -0.04 0.01 0.00 0.14 0.00 0.00 62.40 63.05 1sqq h SER 36 CO -0.34 0.42 -0.43 1.88 -1.14 0.00 0.00 176.83 177.21 1sqq h TYR 37 N 0.12 0.56 -0.62 3.45 0.05 0.23 -3.12 116.97 117.64 1sqq h TYR 37 Ca 0.02 -0.26 0.11 0.00 0.05 0.00 0.00 58.73 58.65 1sqq h TYR 37 Cb 0.56 -0.08 -0.12 0.00 1.01 0.00 0.00 36.73 38.10 1sqq h TYR 37 CO 0.01 1.03 -0.29 1.25 -1.05 0.00 0.00 178.16 179.11 1sqq h LEU 38 N -0.06 -1.01 -0.70 3.88 5.85 -0.35 0.17 115.31 123.09 1sqq h LEU 38 Ca -0.04 0.22 0.13 0.00 0.84 0.00 0.00 57.88 59.03 1sqq h LEU 38 Cb 1.10 0.53 -0.13 0.00 0.37 0.00 0.00 40.66 42.53 1sqq h LEU 38 CO 0.09 -0.28 -0.30 0.58 -0.34 0.00 0.00 178.44 178.19 1sqq h VAL 39 N -0.12 0.17 -0.50 1.05 2.07 -1.50 0.14 116.25 117.57 1sqq h VAL 39 Ca 0.26 0.00 -0.08 0.00 0.82 0.00 0.00 66.70 67.70 1sqq h VAL 39 Cb 0.54 0.17 -0.02 0.00 -1.52 0.00 0.00 31.29 30.45 1sqq h VAL 39 CO -0.69 0.00 -0.02 0.71 0.02 0.00 0.00 177.57 177.59 1sqq h THR 40 N -0.09 1.25 0.48 2.57 1.35 -0.71 -1.19 112.91 116.57 1sqq h THR 40 Ca 0.29 -1.07 -0.02 0.00 -0.55 0.00 0.00 66.41 65.06 1sqq h THR 40 Cb 0.56 0.89 0.00 0.00 -1.73 0.00 0.00 68.15 67.87 1sqq h THR 40 CO -0.76 0.38 -0.26 0.00 -0.25 0.00 0.00 175.52 174.63 1sqq h ALA 41 N 1.19 -1.14 -0.97 6.62 0.00 0.61 -1.14 119.26 124.42 1sqq h ALA 41 Ca 0.15 -0.15 0.26 0.00 0.00 0.00 0.00 54.91 55.17 1sqq h ALA 41 Cb 0.50 0.34 -0.18 0.00 0.00 0.00 0.00 17.79 18.45 1sqq h ALA 41 CO 0.03 -1.11 -0.01 2.41 0.00 0.00 0.00 179.25 180.57 1sqq n THR 42 N -3.97 -0.41 0.09 0.00 -1.04 0.34 -0.43 114.28 108.87 1sqq n THR 42 Ca -0.08 2.15 -0.12 0.00 -2.04 0.00 0.00 64.05 63.95 1sqq n THR 42 Cb 0.28 -3.12 -0.06 0.00 -1.82 0.00 0.00 70.33 65.61 1sqq n THR 42 CO 0.00 0.00 0.00 0.74 -0.64 0.00 0.00 175.07 175.17 1sqq h THR 43 N 0.00 0.77 -0.49 12.58 2.02 -0.96 -0.18 112.91 126.65 1sqq h THR 43 Ca 0.58 0.00 -0.01 0.00 0.77 0.00 0.00 66.41 67.75 1sqq h THR 43 Cb 1.16 0.77 -0.02 0.00 -1.74 0.00 0.00 68.15 68.31 1sqq h THR 43 CO -0.92 0.00 0.27 0.71 0.37 0.00 0.00 175.52 175.95 1sqq h THR 44 N -0.22 1.17 -0.30 3.16 1.35 0.55 0.16 112.91 118.78 1sqq h THR 44 Ca 0.01 -0.42 0.07 0.00 -0.55 0.00 0.00 66.41 65.51 1sqq h THR 44 Cb 0.22 0.56 -0.08 0.00 -1.73 0.00 0.00 68.15 67.12 1sqq h THR 44 CO -0.03 0.18 -0.34 0.58 -0.25 0.00 0.00 175.52 175.66 1sqq h VAL 45 N 0.64 0.24 0.09 6.82 2.07 -0.58 1.07 116.25 126.60 1sqq h VAL 45 Ca 0.17 0.00 0.01 0.00 0.82 0.00 0.00 66.70 67.70 1sqq h VAL 45 Cb 0.04 0.24 -0.02 0.00 -1.52 0.00 0.00 31.29 30.03 1sqq h VAL 45 CO -0.03 0.00 -0.15 1.23 0.02 0.00 0.00 177.57 178.64 1sqq h GLY 46 N -0.32 -0.27 0.13 2.17 0.00 -0.64 -1.95 103.07 102.19 1sqq h GLY 46 Ca 0.14 0.17 0.10 0.00 0.00 0.00 0.00 47.33 47.74 1sqq h GLY 46 CO -0.47 -0.15 0.02 -2.08 0.00 0.00 0.00 176.54 173.86 1sqq h VAL 47 N -0.30 0.59 -0.25 4.60 2.07 0.45 -0.91 116.25 122.50 1sqq h VAL 47 Ca 0.02 -0.05 0.05 0.00 0.82 0.00 0.00 66.70 67.55 1sqq h VAL 47 Cb 0.31 0.45 -0.08 0.00 -1.52 0.00 0.00 31.29 30.45 1sqq h VAL 47 CO -0.08 0.02 -0.47 0.00 0.02 0.00 0.00 177.57 177.07 1sqq h ALA 48 N 1.47 -0.63 -0.98 1.67 0.00 0.15 0.29 119.26 121.24 1sqq h ALA 48 Ca 0.27 0.00 0.19 0.00 0.00 0.00 0.00 54.91 55.38 1sqq h ALA 48 Cb 0.41 0.91 -0.18 0.00 0.00 0.00 0.00 17.79 18.93 1sqq h ALA 48 CO -0.44 -0.96 -0.26 -0.92 0.00 0.00 0.00 179.25 176.68 1sqq h TYR 49 N -0.45 -0.57 -0.12 0.00 3.20 -0.41 -0.29 116.97 118.33 1sqq h TYR 49 Ca 0.09 0.09 -0.12 0.00 3.14 0.00 0.00 58.73 61.93 1sqq h TYR 49 Cb 0.62 0.40 0.00 0.00 1.54 0.00 0.00 36.73 39.30 1sqq h TYR 49 CO -0.58 -0.42 -0.40 0.00 -1.64 0.00 0.00 178.16 175.12 1sqq h ALA 50 N 1.93 0.21 -0.39 1.82 0.00 -0.98 -3.03 119.26 118.82 1sqq h ALA 50 Ca 0.46 -0.46 0.07 0.00 0.00 0.00 0.00 54.91 54.98 1sqq h ALA 50 Cb 0.71 -0.02 -0.07 0.00 0.00 0.00 0.00 17.79 18.41 1sqq h ALA 50 CO -1.01 0.31 -0.05 0.00 0.00 0.00 0.00 179.25 178.50 1sqq h ALA 51 N 0.50 0.31 0.46 0.00 0.00 0.72 -0.85 119.26 120.40 1sqq h ALA 51 Ca -0.02 0.13 -0.02 0.00 0.00 0.00 0.00 54.91 55.00 1sqq h ALA 51 Cb 1.02 0.24 0.00 0.00 0.00 0.00 0.00 17.79 19.06 1sqq h ALA 51 CO 0.08 -0.43 -0.22 1.57 0.00 0.00 0.00 179.25 180.25 1sqq h LYS 52 N 0.05 -0.60 -0.96 0.00 2.10 -1.37 0.14 116.57 115.92 1sqq h LYS 52 Ca 0.19 0.04 0.10 0.00 -2.00 0.00 0.00 60.65 58.98 1sqq h LYS 52 Cb 0.28 0.14 -0.13 0.00 -0.90 0.00 0.00 32.23 31.62 1sqq h LYS 52 CO -0.36 -0.35 -0.53 -0.91 -2.00 0.00 0.00 179.45 175.30 1sqq h ASN 53 N -0.71 -1.95 -0.51 7.07 2.35 -1.27 2.51 115.58 123.06 1sqq h ASN 53 Ca -0.06 0.32 0.01 0.00 -0.55 0.00 0.00 56.30 56.02 1sqq h ASN 53 Cb 0.52 0.89 -0.03 0.00 0.05 0.00 0.00 38.32 39.76 1sqq h ASN 53 CO 0.10 -0.25 0.32 0.58 -1.65 0.00 0.00 177.43 176.53 1sqq h VAL 54 N -0.02 1.09 0.18 2.81 2.07 -1.03 0.33 116.25 121.68 1sqq h VAL 54 Ca 0.20 -0.22 -0.01 0.00 0.82 0.00 0.00 66.70 67.49 1sqq h VAL 54 Cb 0.47 0.39 0.00 0.00 -1.52 0.00 0.00 31.29 30.63 1sqq h VAL 54 CO -0.93 0.12 -0.09 0.58 0.02 0.00 0.00 177.57 177.27 1sqq h VAL 55 N 0.65 0.87 -0.22 2.57 2.07 0.24 -2.14 116.25 120.28 1sqq h VAL 55 Ca 0.20 -0.22 0.06 0.00 0.82 0.00 0.00 66.70 67.56 1sqq h VAL 55 Cb -0.03 1.00 -0.07 0.00 -1.52 0.00 0.00 31.29 30.67 1sqq h VAL 55 CO -0.07 0.05 -0.26 0.28 0.02 0.00 0.00 177.57 177.59 1sqq h SER 56 N -0.35 -0.82 -0.21 0.57 0.02 0.45 0.74 113.55 113.95 1sqq h SER 56 Ca -0.02 0.14 0.06 0.00 -0.84 0.00 0.00 61.79 61.12 1sqq h SER 56 Cb 0.27 0.38 -0.06 0.00 0.14 0.00 0.00 62.40 63.13 1sqq h SER 56 CO 0.04 -0.29 -0.19 1.56 -1.14 0.00 0.00 176.83 176.80 1sqq h GLN 57 N -0.28 -0.20 -0.90 3.45 4.20 -0.24 0.50 115.11 121.64 1sqq h GLN 57 Ca 0.13 0.01 0.06 0.00 0.06 0.00 0.00 58.65 58.91 1sqq h GLN 57 Cb 0.48 0.05 -0.06 0.00 0.30 0.00 0.00 27.48 28.24 1sqq h GLN 57 CO -0.38 -0.13 0.57 0.74 -0.67 0.00 0.00 178.83 178.95 1sqq h PHE 58 N -0.21 1.05 0.72 2.96 -1.00 -0.87 -2.27 116.94 117.32 1sqq h PHE 58 Ca 0.13 0.03 -0.04 0.00 2.81 0.00 0.00 57.97 60.90 1sqq h PHE 58 Cb 0.40 -0.34 0.01 0.00 3.61 0.00 0.00 35.95 39.62 1sqq h PHE 58 CO -0.34 0.55 -0.35 0.28 -1.61 0.00 0.00 178.31 176.84 1sqq h VAL 59 N 1.04 0.29 -0.16 -0.55 2.07 0.62 -2.84 116.25 116.72 1sqq h VAL 59 Ca 0.38 -0.01 0.05 0.00 0.82 0.00 0.00 66.70 67.94 1sqq h VAL 59 Cb 0.14 0.29 -0.01 0.00 -1.52 0.00 0.00 31.29 30.20 1sqq h VAL 59 CO -0.16 0.00 0.51 0.28 0.02 0.00 0.00 177.57 178.21 1sqq h SER 60 N -0.97 0.00 0.82 0.57 0.02 0.45 -1.53 113.55 112.91 1sqq h SER 60 Ca -0.10 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 60.85 1sqq h SER 60 Cb 0.74 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.28 1sqq h SER 60 CO 0.16 0.00 0.00 -1.54 -1.14 0.00 0.00 176.83 174.31 1sqq n SER 61 N -3.05 0.00 -0.71 3.07 3.41 -0.90 -2.61 113.62 112.83 1sqq n SER 61 Ca 0.02 0.28 0.13 0.00 -0.26 0.00 0.00 58.87 59.04 1sqq n SER 61 Cb 0.59 -0.43 0.33 0.00 -0.26 0.00 0.00 64.21 64.45 1sqq n SER 61 CO 0.00 0.00 0.00 0.23 -0.16 0.00 0.00 175.04 175.11 1sqq n MET 62 N -1.43 1.97 0.00 4.33 2.81 -0.58 -4.81 117.12 119.42 1sqq n MET 62 Ca 0.09 -1.42 0.00 0.00 -1.81 0.00 0.00 57.70 54.57 1sqq n MET 62 Cb 0.30 -1.47 0.00 0.00 -0.71 0.00 0.00 33.22 31.34 1sqq n MET 62 CO 0.00 0.00 0.00 0.43 1.51 0.00 0.00 175.97 177.91 1sqq n SER 63 N 0.71 0.00 0.00 7.83 7.64 -1.07 -5.05 113.62 123.68 1sqq n SER 63 Ca 0.17 0.00 0.00 0.00 1.01 0.00 0.00 58.87 60.05 1sqq n SER 63 Cb 0.46 0.00 0.00 0.00 -1.01 0.00 0.00 64.21 63.66 1sqq n SER 63 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 1sqq n ALA 64 N -3.00 0.00 0.00 -0.43 0.00 -1.26 -4.99 120.51 110.83 1sqq n ALA 64 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.44 1sqq n ALA 64 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.45 1sqq n ALA 64 CO 0.00 0.00 0.00 0.43 0.00 0.00 0.00 177.50 177.93 1sqq n SER 65 N 0.00 0.00 -0.16 0.00 7.64 -1.26 -4.71 113.62 115.13 1sqq n SER 65 Ca 0.00 0.00 0.13 0.00 1.01 0.00 0.00 58.87 60.01 1sqq n SER 65 Cb 0.00 0.00 0.24 0.00 -1.01 0.00 0.00 64.21 63.44 1sqq n SER 65 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 1sqq n ALA 66 N 0.00 0.42 -1.00 -0.43 0.00 -1.26 0.68 120.51 118.92 1sqq n ALA 66 Ca 0.00 0.50 0.00 0.00 0.00 0.00 0.00 53.44 53.94 1sqq n ALA 66 Cb 0.00 -0.46 0.00 0.00 0.00 0.00 0.00 19.45 18.99 1sqq n ALA 66 CO 0.00 0.00 0.00 -3.47 0.00 0.00 0.00 177.50 174.03 1sqq n ASP 67 N -4.24 0.00 0.40 0.00 4.64 -1.26 -3.21 116.55 112.87 1sqq n ASP 67 Ca 0.16 0.44 -0.19 0.00 -1.38 0.00 0.00 54.79 53.82 1sqq n ASP 67 Cb 0.55 0.00 -0.10 0.00 -1.04 0.00 0.00 41.12 40.53 1sqq n ASP 67 CO 0.00 0.00 0.00 0.58 -0.82 0.00 0.00 177.20 176.96 1sqq h VAL 68 N 0.00 0.00 0.00 5.18 2.07 -0.04 -3.34 116.25 120.12 1sqq h VAL 68 Ca 0.00 0.00 0.00 0.00 0.82 0.00 0.00 66.70 67.52 1sqq h VAL 68 Cb 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 31.29 29.77 1sqq h VAL 68 CO 0.00 0.00 0.00 0.18 0.02 0.00 0.00 177.57 177.77 1sqq n LEU 69 N -5.45 0.00 -0.51 2.57 4.77 -0.04 -1.49 117.00 116.85 1sqq n LEU 69 Ca -0.14 0.00 0.42 0.00 -0.03 0.00 0.00 56.01 56.26 1sqq n LEU 69 Cb 0.48 0.00 0.70 0.00 -2.33 0.00 0.00 43.42 42.27 1sqq n LEU 69 CO 0.32 0.00 1.28 0.00 -1.33 0.00 0.00 177.39 177.66 1sqq h ALA 70 N -0.84 3.00 0.00 -1.18 0.00 -1.73 -0.98 119.26 117.52 1sqq h ALA 70 Ca 0.00 0.09 0.00 0.00 0.00 0.00 0.00 54.91 55.00 1sqq h ALA 70 Cb 0.00 0.23 0.00 0.00 0.00 0.00 0.00 17.79 18.02 1sqq h ALA 70 CO 0.00 -1.66 0.00 -0.12 0.00 0.00 0.00 179.25 177.47 1sqq n MET 71 N -4.58 0.00 -3.59 0.00 1.56 -0.56 -4.42 117.12 105.53 1sqq n MET 71 Ca 0.40 0.00 -0.39 0.00 -0.27 0.00 0.00 57.70 57.45 1sqq n MET 71 Cb 1.62 -0.96 -0.11 0.00 2.15 0.00 0.00 33.22 35.92 1sqq n MET 71 CO 0.00 0.00 0.00 -1.12 -0.73 0.00 0.00 175.97 174.12 1sqq s SER 72 N -1.26 5.90 0.00 6.12 0.01 -0.38 -4.32 113.70 119.77 1sqq s SER 72 Ca 0.00 -0.21 0.00 0.00 1.31 0.00 0.00 55.95 57.05 1sqq s SER 72 Cb 0.00 -2.09 0.00 0.00 0.21 0.00 0.00 66.02 64.14 1sqq s SER 72 CO 0.00 -0.12 0.00 0.29 0.41 0.00 0.00 173.24 173.82 1sqq n LYS 73 N 5.05 0.00 0.00 12.44 5.02 -1.26 -4.99 118.16 134.42 1sqq n LYS 73 Ca -0.14 0.00 0.00 0.00 -2.02 0.00 0.00 58.31 56.15 1sqq n LYS 73 Cb 0.51 0.00 0.00 0.00 -0.02 0.00 0.00 35.03 35.52 1sqq n LYS 73 CO 0.00 0.00 0.00 1.51 -0.52 0.00 0.00 177.40 178.39 1sqq n ILE 74 N 0.00 0.00 -3.99 -0.18 3.06 -1.19 -4.59 119.36 112.47 1sqq n ILE 74 Ca 0.00 0.00 -0.34 0.00 -2.50 0.00 0.00 62.75 59.91 1sqq n ILE 74 Cb 0.00 0.00 -0.15 0.00 0.54 0.00 0.00 39.64 40.03 1sqq n ILE 74 CO 0.00 0.00 0.00 -1.61 -2.50 0.00 0.00 176.55 172.44 1sqq s GLU 75 N -5.45 3.02 -0.10 9.51 2.02 -1.26 -0.95 118.70 125.50 1sqq s GLU 75 Ca 0.00 -0.84 0.00 0.00 0.02 0.00 0.00 54.97 54.15 1sqq s GLU 75 Cb 0.00 -2.87 -0.02 0.00 0.10 0.00 0.00 34.13 31.33 1sqq s GLU 75 CO 0.00 -0.29 -0.10 0.42 0.02 0.00 0.00 175.26 175.31 1sqq s ILE 76 N 1.35 3.40 -0.51 -1.63 1.01 -0.09 -4.95 121.20 119.79 1sqq s ILE 76 Ca 0.03 -0.57 -0.28 0.00 0.00 0.00 0.00 60.65 59.83 1sqq s ILE 76 Cb -0.15 -2.41 0.03 0.00 0.01 0.00 0.00 42.46 39.94 1sqq s ILE 76 CO -0.07 0.56 1.14 -0.75 0.00 0.00 0.00 174.94 175.82 1sqq s LYS 77 N -0.25 3.63 0.35 2.79 2.20 -1.26 -1.80 119.74 125.40 1sqq s LYS 77 Ca 0.03 0.41 0.03 0.00 -0.36 0.00 0.00 55.97 56.07 1sqq s LYS 77 Cb -0.13 -3.95 0.64 0.00 -1.51 0.00 0.00 37.83 32.88 1sqq s LYS 77 CO 0.03 -1.48 1.98 -0.07 -0.36 0.00 0.00 175.35 175.45 1sqq h LEU 78 N 11.41 0.66 -0.48 5.43 3.38 0.14 -2.82 115.31 133.03 1sqq h LEU 78 Ca -0.24 -0.04 0.00 0.00 0.09 0.00 0.00 57.88 57.69 1sqq h LEU 78 Cb 1.06 -0.17 0.00 0.00 0.09 0.00 0.00 40.66 41.64 1sqq h LEU 78 CO 1.14 0.53 0.00 -1.54 0.09 0.00 0.00 178.44 178.66 1sqq n SER 79 N -4.40 0.37 0.15 -0.43 3.41 -1.26 -2.47 113.62 108.98 1sqq n SER 79 Ca 0.05 0.61 0.13 0.00 -0.26 0.00 0.00 58.87 59.39 1sqq n SER 79 Cb 0.10 -0.68 0.38 0.00 -0.26 0.00 0.00 64.21 63.75 1sqq n SER 79 CO 0.00 0.00 0.00 0.44 -0.16 0.00 0.00 175.04 175.32 1sqq h ASP 80 N 0.00 0.00 -3.47 4.04 3.32 -1.86 -3.41 116.42 115.03 1sqq h ASP 80 Ca 0.00 0.00 -0.71 0.00 0.02 0.00 0.00 57.03 56.34 1sqq h ASP 80 Cb 0.25 0.00 -0.31 0.00 0.22 0.00 0.00 39.33 39.49 1sqq h ASP 80 CO 0.00 0.00 -0.51 -0.63 -1.72 0.00 0.00 179.24 176.38 1sqq s ILE 81 N -3.19 3.75 0.99 0.35 1.01 -1.03 -5.10 121.20 117.98 1sqq s ILE 81 Ca 0.08 -1.69 -0.12 0.00 0.00 0.00 0.00 60.65 58.92 1sqq s ILE 81 Cb 0.10 -3.41 0.18 0.00 0.01 0.00 0.00 42.46 39.35 1sqq s ILE 81 CO 0.58 -0.57 1.08 -2.16 0.00 0.00 0.00 174.94 173.88 1sqq s PRO 82 N 1.29 0.51 0.16 2.79 0.04 -1.26 -4.81 135.00 133.72 1sqq s PRO 82 Ca 0.04 0.70 -0.33 0.00 0.04 0.00 0.00 61.00 61.45 1sqq s PRO 82 Cb -0.23 -1.73 -0.13 0.00 0.04 0.00 0.00 34.50 32.45 1sqq s PRO 82 CO -0.01 -2.72 1.68 0.39 0.04 0.00 0.00 177.00 176.37 1sqq n GLU 83 N -4.20 2.43 -0.10 4.56 1.02 -1.26 -2.37 120.64 120.72 1sqq n GLU 83 Ca 0.06 0.88 0.00 0.00 -0.02 0.00 0.00 57.16 58.08 1sqq n GLU 83 Cb 0.56 -2.69 0.00 0.00 -0.02 0.00 0.00 31.44 29.29 1sqq n GLU 83 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 1sqq n GLY 84 N 3.75 1.25 3.86 0.62 0.00 -0.49 -4.98 105.19 109.20 1sqq n GLY 84 Ca 0.17 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.82 1sqq n GLY 84 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1sqq s LYS 85 N -0.54 3.70 -0.32 1.61 2.20 -1.00 -4.92 119.74 120.48 1sqq s LYS 85 Ca 0.00 0.14 -0.07 0.00 -0.36 0.00 0.00 55.97 55.69 1sqq s LYS 85 Cb 0.00 -3.16 0.02 0.00 -1.51 0.00 0.00 37.83 33.18 1sqq s LYS 85 CO 0.00 0.69 0.09 1.21 -0.36 0.00 0.00 175.35 176.99 1sqq s ASN 86 N -1.25 5.21 -0.18 1.43 2.47 -1.26 -2.50 114.94 118.86 1sqq s ASN 86 Ca 0.23 -0.90 -0.06 0.00 0.42 0.00 0.00 52.86 52.55 1sqq s ASN 86 Cb -0.14 -1.88 -0.04 0.00 -1.45 0.00 0.00 41.25 37.74 1sqq s ASN 86 CO 0.12 -0.25 0.03 -0.32 -3.72 0.00 0.00 177.10 172.95 1sqq s MET 87 N 1.46 3.85 -0.12 0.43 -2.45 -1.07 -4.98 119.30 116.42 1sqq s MET 87 Ca 0.01 -0.41 -0.05 0.00 -1.25 0.00 0.00 55.69 53.99 1sqq s MET 87 Cb -0.18 -3.13 -0.04 0.00 1.25 0.00 0.00 34.83 32.73 1sqq s MET 87 CO 0.03 0.22 0.07 0.00 1.05 0.00 0.00 175.02 176.39 1sqq s ALA 88 N 0.48 3.54 0.37 4.11 0.00 -1.26 -1.76 121.76 127.23 1sqq s ALA 88 Ca 0.01 -0.73 0.04 0.00 0.00 0.00 0.00 51.96 51.28 1sqq s ALA 88 Cb -0.13 -1.76 -0.05 0.00 0.00 0.00 0.00 23.12 21.17 1sqq s ALA 88 CO 0.01 0.51 0.06 -0.06 0.00 0.00 0.00 175.76 176.29 1sqq s PHE 89 N -0.67 1.99 -0.27 0.00 0.40 0.03 -4.89 117.98 114.57 1sqq s PHE 89 Ca 0.12 -0.98 -0.11 0.00 -0.60 0.00 0.00 56.93 55.35 1sqq s PHE 89 Cb -0.12 -1.35 -0.05 0.00 0.51 0.00 0.00 43.02 42.01 1sqq s PHE 89 CO 0.02 0.02 0.19 0.21 0.70 0.00 0.00 175.22 176.36 1sqq s LYS 90 N -3.83 3.97 -0.08 0.44 2.20 -1.26 0.67 119.74 121.84 1sqq s LYS 90 Ca 0.31 -0.31 -0.02 0.00 -0.36 0.00 0.00 55.97 55.59 1sqq s LYS 90 Cb 0.07 -3.64 0.03 0.00 -1.51 0.00 0.00 37.83 32.78 1sqq s LYS 90 CO 0.15 -0.14 0.04 -0.46 -0.36 0.00 0.00 175.35 174.58 1sqq s TRP 91 N 1.66 0.32 -1.65 4.03 -0.00 0.34 -4.80 118.94 118.84 1sqq s TRP 91 Ca 0.07 -0.01 -0.02 0.00 -0.00 0.00 0.00 56.10 56.14 1sqq s TRP 91 Cb -0.16 -0.64 0.00 0.00 -0.00 0.00 0.00 33.47 32.68 1sqq s TRP 91 CO 0.10 -0.30 0.25 0.54 -0.00 0.00 0.00 176.95 177.54 1sqq n ARG 92 N 5.24 -2.95 -0.94 5.86 1.74 -1.26 -0.90 116.66 123.44 1sqq n ARG 92 Ca -0.05 0.95 0.00 0.00 -0.77 0.00 0.00 57.85 57.98 1sqq n ARG 92 Cb 0.50 -5.65 0.00 0.00 -1.02 0.00 0.00 32.46 26.28 1sqq n ARG 92 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 1sqq n GLY 93 N -1.23 0.81 3.40 -0.13 0.00 -1.26 -5.01 105.19 101.77 1sqq n GLY 93 Ca -0.19 0.00 -0.24 0.00 0.00 0.00 0.00 46.02 45.60 1sqq n GLY 93 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1sqq s LYS 94 N -0.16 1.46 0.37 1.61 -0.14 -0.08 -5.11 119.74 117.69 1sqq s LYS 94 Ca 0.00 -1.56 -0.27 0.00 -1.36 0.00 0.00 55.97 52.78 1sqq s LYS 94 Cb 0.00 -1.59 -0.09 0.00 -1.68 0.00 0.00 37.83 34.47 1sqq s LYS 94 CO 0.00 0.32 1.29 -2.14 -0.76 0.00 0.00 175.35 174.06 1sqq s PRO 95 N -3.03 4.17 -0.17 -1.68 0.02 -1.26 0.13 135.00 133.19 1sqq s PRO 95 Ca 0.22 2.15 0.00 0.00 0.02 0.00 0.00 61.00 63.39 1sqq s PRO 95 Cb -0.06 -2.91 0.01 0.00 0.02 0.00 0.00 34.50 31.56 1sqq s PRO 95 CO 0.10 -0.32 -0.17 -1.17 -0.33 0.00 0.00 177.00 175.11 1sqq s LEU 96 N -2.11 2.34 -0.25 -5.54 2.96 0.21 -1.73 118.68 114.55 1sqq s LEU 96 Ca 0.53 -0.55 -0.10 0.00 -0.22 0.00 0.00 54.13 53.78 1sqq s LEU 96 Cb -0.38 -1.53 -0.05 0.00 0.50 0.00 0.00 46.19 44.73 1sqq s LEU 96 CO 0.50 0.04 0.16 -0.36 -1.32 0.00 0.00 176.35 175.37 1sqq s PHE 97 N 1.07 3.28 -0.28 5.38 0.08 -0.58 -0.79 117.98 126.14 1sqq s PHE 97 Ca -0.01 0.18 0.03 0.00 0.12 0.00 0.00 56.93 57.25 1sqq s PHE 97 Cb -0.14 -2.30 0.07 0.00 -0.57 0.00 0.00 43.02 40.09 1sqq s PHE 97 CO -0.05 -0.00 -0.04 0.08 -0.10 0.00 0.00 175.22 175.11 1sqq s VAL 98 N 1.25 1.97 -0.13 -0.44 1.01 -0.73 -1.86 120.40 121.48 1sqq s VAL 98 Ca 0.07 -1.74 -0.00 0.00 0.00 0.00 0.00 61.98 60.31 1sqq s VAL 98 Cb -0.14 -2.25 -0.01 0.00 0.00 0.00 0.00 36.38 33.97 1sqq s VAL 98 CO 0.06 -0.26 -0.13 -0.60 0.00 0.00 0.00 175.10 174.17 1sqq s ARG 99 N 1.14 3.38 -0.27 2.72 3.52 0.33 -2.59 118.95 127.18 1sqq s ARG 99 Ca -0.01 -0.69 -0.22 0.00 -0.13 0.00 0.00 55.73 54.68 1sqq s ARG 99 Cb -0.19 -2.62 -0.01 0.00 -1.56 0.00 0.00 34.95 30.56 1sqq s ARG 99 CO -0.07 0.22 0.70 -1.58 -0.81 0.00 0.00 175.30 173.75 1sqq s HIS 100 N 0.34 3.26 -0.07 5.12 5.65 -1.04 -1.16 115.29 127.39 1sqq s HIS 100 Ca -0.11 0.84 -0.10 0.00 0.25 0.00 0.00 55.06 55.94 1sqq s HIS 100 Cb -0.16 -2.99 -0.05 0.00 -1.18 0.00 0.00 32.58 28.20 1sqq s HIS 100 CO 0.06 -0.42 0.25 1.03 -0.65 0.00 0.00 174.74 175.01 1sqq s ARG 101 N 2.69 3.62 0.79 2.88 0.52 0.33 -1.40 118.95 128.39 1sqq s ARG 101 Ca 0.29 0.07 -0.07 0.00 -0.52 0.00 0.00 55.73 55.50 1sqq s ARG 101 Cb -0.15 -3.19 0.14 0.00 0.52 0.00 0.00 34.95 32.26 1sqq s ARG 101 CO 0.10 0.74 1.10 0.95 0.02 0.00 0.00 175.30 178.21 1sqq s THR 102 N -1.07 2.13 0.24 0.02 -4.23 -1.26 -4.67 115.64 106.80 1sqq s THR 102 Ca 0.19 -0.34 -0.06 0.00 -1.18 0.00 0.00 61.69 60.30 1sqq s THR 102 Cb -0.14 -2.79 0.21 0.00 1.34 0.00 0.00 72.50 71.13 1sqq s THR 102 CO 0.08 0.00 1.87 0.50 -0.54 0.00 0.00 174.62 176.53 1sqq h LYS 103 N -0.90 1.02 -0.78 3.99 3.64 -1.99 -2.87 116.57 118.68 1sqq h LYS 103 Ca -0.41 -0.06 0.02 0.00 -1.27 0.00 0.00 60.65 58.93 1sqq h LYS 103 Cb 1.27 -0.23 -0.04 0.00 -0.41 0.00 0.00 32.23 32.81 1sqq h LYS 103 CO 0.43 0.67 0.50 -0.22 -2.27 0.00 0.00 179.45 178.57 1sqq h LYS 104 N 1.05 0.97 -0.51 1.90 3.64 -2.01 -2.88 116.57 118.74 1sqq h LYS 104 Ca 0.36 -0.06 -0.07 0.00 -1.27 0.00 0.00 60.65 59.61 1sqq h LYS 104 Cb 0.08 -0.22 -0.02 0.00 -0.41 0.00 0.00 32.23 31.66 1sqq h LYS 104 CO -0.14 0.64 0.05 0.93 -2.27 0.00 0.00 179.45 178.66 1sqq h GLU 105 N 1.00 0.86 -0.42 1.90 5.08 -1.89 -2.59 114.58 118.53 1sqq h GLU 105 Ca 0.30 -0.25 -0.01 0.00 -1.00 0.00 0.00 59.36 58.40 1sqq h GLU 105 Cb -0.04 -0.09 -0.02 0.00 0.50 0.00 0.00 28.75 29.10 1sqq h GLU 105 CO -0.09 0.87 0.20 0.82 -1.00 0.00 0.00 179.01 179.81 1sqq h ILE 106 N 0.74 1.17 -0.79 3.13 2.04 -1.46 -2.26 117.51 120.08 1sqq h ILE 106 Ca 0.15 -0.49 -0.01 0.00 1.00 0.00 0.00 64.86 65.51 1sqq h ILE 106 Cb 0.45 0.73 -0.04 0.00 -0.74 0.00 0.00 36.82 37.22 1sqq h ILE 106 CO 0.02 0.19 0.44 0.44 0.00 0.00 0.00 178.15 179.23 1sqq h ASP 107 N 0.53 0.99 -0.75 1.72 3.32 -1.53 -1.72 116.42 118.98 1sqq h ASP 107 Ca 0.14 -0.10 -0.05 0.00 0.02 0.00 0.00 57.03 57.05 1sqq h ASP 107 Cb 0.11 -0.25 -0.03 0.00 0.22 0.00 0.00 39.33 39.38 1sqq h ASP 107 CO -0.02 0.80 0.28 -0.61 -1.72 0.00 0.00 179.24 177.96 1sqq h GLN 108 N 1.10 1.13 -0.02 3.56 4.15 -1.27 -1.56 115.11 122.19 1sqq h GLN 108 Ca 0.28 -0.22 -0.16 0.00 0.77 0.00 0.00 58.65 59.32 1sqq h GLN 108 Cb 0.03 -0.18 -0.02 0.00 0.21 0.00 0.00 27.48 27.53 1sqq h GLN 108 CO -0.05 0.94 -0.72 0.93 -1.93 0.00 0.00 178.83 178.00 1sqq h GLU 109 N 1.08 0.13 0.00 1.69 4.39 -1.27 -3.08 114.58 117.53 1sqq h GLU 109 Ca 0.25 -0.12 -0.01 0.00 0.34 0.00 0.00 59.36 59.81 1sqq h GLU 109 Cb 0.25 0.03 -0.00 0.00 -0.10 0.00 0.00 28.75 28.92 1sqq h GLU 109 CO -0.02 0.80 -0.07 0.00 -1.16 0.00 0.00 179.01 178.56 1sqq h ALA 110 N 1.17 0.99 -0.01 3.43 0.00 -1.05 -3.16 119.26 120.64 1sqq h ALA 110 Ca -0.02 -0.06 0.00 0.00 0.00 0.00 0.00 54.91 54.83 1sqq h ALA 110 Cb 1.28 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 19.05 1sqq h ALA 110 CO 0.10 0.09 -0.43 0.00 0.00 0.00 0.00 179.25 179.01 1sqq n ALA 111 N -2.13 3.45 -1.94 0.00 0.00 -0.61 -4.94 120.51 114.35 1sqq n ALA 111 Ca 0.01 -0.45 -0.41 0.00 0.00 0.00 0.00 53.44 52.59 1sqq n ALA 111 Cb 0.40 -1.04 -0.03 0.00 0.00 0.00 0.00 19.45 18.78 1sqq n ALA 111 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.50 177.58 1sqq s VAL 112 N -2.68 3.29 -0.49 0.00 1.01 -1.19 -4.96 120.40 115.37 1sqq s VAL 112 Ca 0.18 1.14 -0.29 0.00 0.00 0.00 0.00 61.98 63.02 1sqq s VAL 112 Cb 0.18 -3.73 0.02 0.00 0.00 0.00 0.00 36.38 32.85 1sqq s VAL 112 CO 0.61 0.21 1.31 -0.70 0.00 0.00 0.00 175.10 176.53 1sqq s GLU 113 N -0.65 3.53 0.26 2.72 -6.30 -1.26 -4.94 118.70 112.06 1sqq s GLU 113 Ca 0.52 0.62 -0.03 0.00 -2.50 0.00 0.00 54.97 53.59 1sqq s GLU 113 Cb -0.35 -4.02 0.43 0.00 0.00 0.00 0.00 34.13 30.19 1sqq s GLU 113 CO 0.41 -1.64 1.85 0.28 0.02 0.00 0.00 175.26 176.17 1sqq h VAL 114 N 6.35 0.99 0.00 3.70 2.07 -1.93 -3.14 116.25 124.29 1sqq h VAL 114 Ca -0.26 -0.34 0.00 0.00 0.82 0.00 0.00 66.70 66.92 1sqq h VAL 114 Cb 1.08 -0.09 0.00 0.00 -1.52 0.00 0.00 31.29 30.77 1sqq h VAL 114 CO 1.13 0.18 0.00 0.77 0.02 0.00 0.00 177.57 179.68 1sqq h SER 115 N 0.99 0.00 0.60 0.57 4.64 -1.99 -2.48 113.55 115.88 1sqq h SER 115 Ca 0.43 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.75 1sqq h SER 115 Cb 0.30 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.39 1sqq h SER 115 CO -0.22 0.00 -0.66 0.00 -0.87 0.00 0.00 176.83 175.08 1sqq n GLN 116 N -2.47 0.16 -2.22 4.77 1.13 -1.19 -4.93 117.38 112.64 1sqq n GLN 116 Ca -0.00 0.03 -0.38 0.00 -1.94 0.00 0.00 57.00 54.71 1sqq n GLN 116 Cb 0.14 -1.58 -0.01 0.00 0.11 0.00 0.00 30.24 28.90 1sqq n GLN 116 CO 0.00 0.00 0.00 -0.51 -1.44 0.00 0.00 177.06 175.11 1sqq s LEU 117 N -3.61 4.11 0.24 1.08 1.43 -0.93 -4.95 118.68 116.05 1sqq s LEU 117 Ca 0.08 2.40 0.00 0.00 -1.03 0.00 0.00 54.13 55.58 1sqq s LEU 117 Cb 0.15 -4.10 0.28 0.00 0.03 0.00 0.00 46.19 42.55 1sqq s LEU 117 CO 0.73 -0.84 1.63 -0.09 0.23 0.00 0.00 176.35 178.01 1sqq h ARG 118 N 2.35 0.51 -3.10 1.70 2.43 -1.89 -3.33 114.38 113.04 1sqq h ARG 118 Ca -0.49 -0.24 -0.62 0.00 -0.81 0.00 0.00 59.98 57.81 1sqq h ARG 118 Cb 1.24 -0.00 -0.41 0.00 -0.42 0.00 0.00 29.97 30.38 1sqq h ARG 118 CO 0.61 0.81 -0.68 0.34 -1.51 0.00 0.00 179.97 179.54 1sqq s ASP 119 N -6.84 4.00 0.01 -3.80 2.15 -1.26 -5.03 116.67 105.89 1sqq s ASP 119 Ca -0.07 -3.08 -0.30 0.00 0.43 0.00 0.00 52.55 49.53 1sqq s ASP 119 Cb 0.13 -1.34 -0.09 0.00 -0.30 0.00 0.00 42.92 41.32 1sqq s ASP 119 CO 0.81 -0.20 2.00 -0.81 -0.17 0.00 0.00 175.17 176.80 1sqq n PRO 120 N 2.97 2.75 -3.66 4.34 -0.04 -1.25 -4.84 135.00 135.27 1sqq n PRO 120 Ca 0.11 0.99 -0.11 0.00 -0.04 0.00 0.00 63.50 64.45 1sqq n PRO 120 Cb 0.35 -3.02 -0.08 0.00 -0.04 0.00 0.00 33.50 30.71 1sqq n PRO 120 CO 0.00 0.00 0.00 -0.65 -0.04 0.00 0.00 175.50 174.81 1sqq s GLN 121 N 4.65 0.67 0.52 0.54 -0.21 -1.26 -5.11 119.66 119.45 1sqq s GLN 121 Ca 0.90 0.96 -0.16 0.00 0.02 0.00 0.00 55.36 57.08 1sqq s GLN 121 Cb -0.44 0.23 -0.07 0.00 1.00 0.00 0.00 33.01 33.73 1sqq s GLN 121 CO 0.42 -0.12 0.99 -1.58 -2.12 0.00 0.00 175.29 172.89 1sqq s HIS 122 N 0.89 3.41 0.41 0.91 5.65 -1.26 -4.94 115.29 120.35 1sqq s HIS 122 Ca -0.05 1.47 0.08 0.00 0.25 0.00 0.00 55.06 56.82 1sqq s HIS 122 Cb -0.05 -2.81 0.85 0.00 -1.18 0.00 0.00 32.58 29.39 1sqq s HIS 122 CO -0.08 -0.45 2.01 0.22 -0.65 0.00 0.00 174.74 175.79 1sqq h ASP 123 N 0.86 0.36 0.32 9.88 3.58 -1.95 -2.96 116.42 126.51 1sqq h ASP 123 Ca -0.47 -0.03 0.00 0.00 0.42 0.00 0.00 57.03 56.95 1sqq h ASP 123 Cb 1.19 -0.09 0.00 0.00 1.72 0.00 0.00 39.33 42.15 1sqq h ASP 123 CO 0.61 0.34 0.00 0.18 -2.88 0.00 0.00 179.24 177.49 1sqq n LEU 124 N -4.41 0.00 -0.70 2.28 4.77 -1.26 -2.39 117.00 115.29 1sqq n LEU 124 Ca 0.01 0.21 0.07 0.00 -0.03 0.00 0.00 56.01 56.27 1sqq n LEU 124 Cb 0.14 -0.21 0.12 0.00 -2.33 0.00 0.00 43.42 41.15 1sqq n LEU 124 CO 0.36 -0.05 0.57 -1.84 -1.33 0.00 0.00 177.39 175.10 1sqq n GLU 125 N -1.21 1.84 0.00 3.23 0.28 -1.12 -4.29 120.64 119.37 1sqq n GLU 125 Ca 0.13 -1.76 0.03 0.00 -0.16 0.00 0.00 57.16 55.41 1sqq n GLU 125 Cb 0.16 -1.31 -0.04 0.00 1.43 0.00 0.00 31.44 31.68 1sqq n GLU 125 CO 0.00 0.00 0.00 0.54 -0.16 0.00 0.00 177.13 177.51 1sqq n ARG 126 N 0.84 4.64 -4.21 3.44 1.74 -1.01 -5.02 116.66 117.07 1sqq n ARG 126 Ca 0.12 -0.02 -0.12 0.00 -0.77 0.00 0.00 57.85 57.06 1sqq n ARG 126 Cb 0.42 -0.83 -0.10 0.00 -1.02 0.00 0.00 32.46 30.93 1sqq n ARG 126 CO 0.00 0.00 0.00 0.14 -1.52 0.00 0.00 177.63 176.25 1sqq s VAL 127 N -1.63 0.57 -0.12 1.55 -7.23 -1.16 -4.79 120.40 107.59 1sqq s VAL 127 Ca 0.03 -1.96 0.04 0.00 -1.81 0.00 0.00 61.98 58.28 1sqq s VAL 127 Cb 0.05 -2.03 -0.10 0.00 0.56 0.00 0.00 36.38 34.87 1sqq s VAL 127 CO 0.28 -0.55 -0.07 0.29 -0.31 0.00 0.00 175.10 174.75 1sqq n LYS 128 N -0.18 0.99 -4.21 4.82 5.02 -1.26 -4.82 118.16 118.52 1sqq n LYS 128 Ca -0.07 0.05 -0.34 0.00 -2.02 0.00 0.00 58.31 55.93 1sqq n LYS 128 Cb 0.63 -1.26 -0.15 0.00 -0.02 0.00 0.00 35.03 34.22 1sqq n LYS 128 CO 0.00 0.00 0.00 0.15 -0.52 0.00 0.00 177.40 177.03 1sqq s LYS 129 N -2.26 3.18 0.38 1.97 1.02 -1.26 -5.04 119.74 117.73 1sqq s LYS 129 Ca -0.13 -0.75 0.16 0.00 0.02 0.00 0.00 55.97 55.27 1sqq s LYS 129 Cb 0.04 -2.71 1.05 0.00 -0.52 0.00 0.00 37.83 35.69 1sqq s LYS 129 CO 0.34 -0.12 1.78 -1.35 -0.92 0.00 0.00 175.35 175.07 1sqq h PRO 130 N 7.75 0.43 -0.02 -1.68 0.11 -1.99 -0.83 132.00 135.78 1sqq h PRO 130 Ca -0.40 -0.03 0.00 0.00 0.11 0.00 0.00 66.00 65.69 1sqq h PRO 130 Cb 1.16 -0.10 0.00 0.00 0.11 0.00 0.00 31.00 32.18 1sqq h PRO 130 CO 0.60 0.29 0.00 -0.85 -0.21 0.00 0.00 178.00 177.83 1sqq n GLU 131 N -4.65 1.12 -3.94 1.05 0.00 -1.26 -4.72 120.64 108.23 1sqq n GLU 131 Ca 0.25 -0.17 -0.29 0.00 0.00 0.00 0.00 57.16 56.94 1sqq n GLU 131 Cb 0.82 -1.32 -0.16 0.00 0.00 0.00 0.00 31.44 30.78 1sqq n GLU 131 CO 0.00 0.00 0.00 -1.58 0.00 0.00 0.00 177.13 175.55 1sqq s TRP 132 N -1.97 2.06 -0.20 -1.84 0.52 -0.32 -0.51 118.94 116.69 1sqq s TRP 132 Ca 0.30 -1.37 -0.03 0.00 0.02 0.00 0.00 56.10 55.03 1sqq s TRP 132 Cb 0.14 -1.47 -0.00 0.00 -1.15 0.00 0.00 33.47 30.98 1sqq s TRP 132 CO 0.23 -0.69 -0.08 0.54 0.02 0.00 0.00 176.95 176.98 1sqq s VAL 133 N 1.51 3.13 -0.15 4.03 0.11 -0.31 -4.61 120.40 124.12 1sqq s VAL 133 Ca -0.01 -0.58 0.01 0.00 -2.93 0.00 0.00 61.98 58.46 1sqq s VAL 133 Cb -0.16 -2.40 0.02 0.00 -1.53 0.00 0.00 36.38 32.31 1sqq s VAL 133 CO -0.08 0.46 -0.15 -0.63 -3.33 0.00 0.00 175.10 171.37 1sqq s ILE 134 N 1.30 1.60 0.11 7.04 1.01 -1.26 -0.51 121.20 130.48 1sqq s ILE 134 Ca 0.04 -0.65 -0.04 0.00 0.00 0.00 0.00 60.65 59.99 1sqq s ILE 134 Cb -0.14 -1.49 -0.03 0.00 0.01 0.00 0.00 42.46 40.81 1sqq s ILE 134 CO -0.04 0.46 0.11 -0.76 0.00 0.00 0.00 174.94 174.71 1sqq s LEU 135 N 1.42 1.73 -0.09 2.97 1.43 -0.77 -4.44 118.68 120.92 1sqq s LEU 135 Ca 0.04 -0.98 -0.30 0.00 -1.03 0.00 0.00 54.13 51.86 1sqq s LEU 135 Cb -0.13 0.60 -0.01 0.00 0.03 0.00 0.00 46.19 46.67 1sqq s LEU 135 CO -0.10 -0.73 1.01 -0.63 0.23 0.00 0.00 176.35 176.13 1sqq s ILE 136 N -3.96 4.77 0.00 -0.59 -1.09 0.20 -1.52 121.20 119.00 1sqq s ILE 136 Ca 0.15 2.03 -0.04 0.00 -2.23 0.00 0.00 60.65 60.55 1sqq s ILE 136 Cb 0.06 -4.30 -0.18 0.00 -1.58 0.00 0.00 42.46 36.46 1sqq s ILE 136 CO -0.04 0.02 2.88 0.61 -1.23 0.00 0.00 174.94 177.18 1sqq n GLY 137 N 3.09 2.63 2.86 6.18 0.00 -0.71 -4.49 105.19 114.75 1sqq n GLY 137 Ca 0.09 -0.81 -0.27 0.00 0.00 0.00 0.00 46.02 45.02 1sqq n GLY 137 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1sqq s VAL 138 N 1.02 0.96 0.14 1.61 1.01 -1.26 -4.33 120.40 119.54 1sqq s VAL 138 Ca 0.45 -0.53 -0.31 0.00 0.00 0.00 0.00 61.98 61.59 1sqq s VAL 138 Cb 0.21 -1.17 -0.09 0.00 0.00 0.00 0.00 36.38 35.34 1sqq s VAL 138 CO 0.00 0.11 1.47 0.00 0.00 0.00 0.00 175.10 176.68 1sqq n THR 140 N 3.96 0.91 0.00 0.00 -2.24 -1.26 -1.57 114.28 114.08 1sqq n THR 140 Ca 0.13 0.23 0.00 0.00 -2.27 0.00 0.00 64.05 62.13 1sqq n THR 140 Cb 0.41 -1.07 0.00 0.00 -2.10 0.00 0.00 70.33 67.57 1sqq n THR 140 CO 0.00 0.00 0.00 1.57 -0.57 0.00 0.00 175.07 176.07 1sqq n HIS 141 N -1.33 0.00 -1.46 4.78 -0.00 -1.26 -4.57 115.22 111.37 1sqq n HIS 141 Ca 0.04 0.00 0.05 0.00 -0.00 0.00 0.00 57.72 57.81 1sqq n HIS 141 Cb 0.08 -0.21 0.07 0.00 -0.00 0.00 0.00 29.99 29.93 1sqq n HIS 141 CO 0.00 0.00 0.00 1.28 -0.00 0.00 0.00 176.34 177.62 1sqq n LEU 142 N -1.13 1.17 0.00 0.27 4.77 -1.24 -4.98 117.00 115.85 1sqq n LEU 142 Ca 0.00 -1.98 0.00 0.00 -0.03 0.00 0.00 56.01 54.00 1sqq n LEU 142 Cb 0.00 -0.20 0.00 0.00 -2.33 0.00 0.00 43.42 40.89 1sqq n LEU 142 CO 0.00 0.47 0.00 0.61 -1.33 0.00 0.00 177.39 177.14 1sqq n GLY 143 N -0.69 0.60 3.81 -0.72 0.00 -0.61 -5.03 105.19 102.55 1sqq n GLY 143 Ca 0.07 -0.10 -0.30 0.00 0.00 0.00 0.00 46.02 45.70 1sqq n GLY 143 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1sqq s VAL 145 N -3.56 4.97 0.22 0.00 1.01 -1.26 -0.79 120.40 120.98 1sqq s VAL 145 Ca 0.73 -0.04 -0.30 0.00 0.00 0.00 0.00 61.98 62.37 1sqq s VAL 145 Cb -0.06 -3.40 -0.09 0.00 0.00 0.00 0.00 36.38 32.83 1sqq s VAL 145 CO 0.54 0.22 1.34 -2.84 0.00 0.00 0.00 175.10 174.36 1sqq s PRO 146 N 1.70 4.36 -0.16 2.72 0.02 -1.26 -4.68 135.00 137.69 1sqq s PRO 146 Ca 0.06 2.12 -0.17 0.00 0.02 0.00 0.00 61.00 63.04 1sqq s PRO 146 Cb -0.16 -3.17 -0.04 0.00 0.02 0.00 0.00 34.50 31.15 1sqq s PRO 146 CO 0.09 -0.29 0.42 0.42 -0.33 0.00 0.00 177.00 177.30 1sqq s ILE 147 N 0.05 5.20 0.44 2.83 1.01 0.52 -4.82 121.20 126.43 1sqq s ILE 147 Ca 0.57 0.80 -0.25 0.00 0.00 0.00 0.00 60.65 61.78 1sqq s ILE 147 Cb -0.38 -3.76 -0.08 0.00 0.01 0.00 0.00 42.46 38.25 1sqq s ILE 147 CO 0.40 0.30 1.30 0.00 0.00 0.00 0.00 174.94 176.94 1sqq s ALA 148 N 0.92 3.14 -1.44 9.38 0.00 -1.26 -1.92 121.76 130.58 1sqq s ALA 148 Ca 0.22 1.22 -0.09 0.00 0.00 0.00 0.00 51.96 53.31 1sqq s ALA 148 Cb -0.15 -3.49 0.02 0.00 0.00 0.00 0.00 23.12 19.51 1sqq s ALA 148 CO 0.08 -0.92 0.99 0.09 0.00 0.00 0.00 175.76 176.00 1sqq n ASN 149 N -0.20 -5.98 -4.28 0.00 3.02 0.12 -4.94 115.26 102.99 1sqq n ASN 149 Ca 0.06 -0.52 -0.15 0.00 -0.03 0.00 0.00 54.58 53.94 1sqq n ASN 149 Cb 0.44 -4.75 -0.10 0.00 -0.61 0.00 0.00 39.78 34.76 1sqq n ASN 149 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 1sqq s ALA 150 N -3.27 1.62 0.00 5.41 0.00 -1.24 -4.91 121.76 119.37 1sqq s ALA 150 Ca 0.53 -1.57 0.00 0.00 0.00 0.00 0.00 51.96 50.92 1sqq s ALA 150 Cb -0.24 0.09 0.00 0.00 0.00 0.00 0.00 23.12 22.96 1sqq s ALA 150 CO 0.66 -0.09 0.00 0.41 0.00 0.00 0.00 175.76 176.74 1sqq n GLY 151 N -0.27 -0.05 0.06 0.00 0.00 -1.26 -3.43 105.19 100.24 1sqq n GLY 151 Ca -0.09 -1.89 0.14 0.00 0.00 0.00 0.00 46.02 44.19 1sqq n GLY 151 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 1sqq n ASP 152 N -0.53 0.17 -0.03 1.61 8.00 -1.26 -3.93 116.55 120.58 1sqq n ASP 152 Ca 0.00 -1.15 0.02 0.00 0.71 0.00 0.00 54.79 54.37 1sqq n ASP 152 Cb 0.00 -0.00 0.03 0.00 -0.02 0.00 0.00 41.12 41.13 1sqq n ASP 152 CO 0.00 0.00 0.00 0.49 -0.39 0.00 0.00 177.20 177.30 1sqq n PHE 153 N -0.82 0.00 -2.59 1.24 3.01 -1.26 -5.00 117.46 112.03 1sqq n PHE 153 Ca 0.21 -0.52 -0.20 0.00 1.01 0.00 0.00 57.45 57.95 1sqq n PHE 153 Cb 0.13 -0.06 0.00 0.00 -0.01 0.00 0.00 39.48 39.53 1sqq n PHE 153 CO 0.00 0.00 0.00 0.41 1.01 0.00 0.00 176.76 178.18 1sqq n GLY 154 N -0.61 -0.51 0.00 1.37 0.00 -1.25 -4.05 105.19 100.14 1sqq n GLY 154 Ca 0.03 0.03 0.00 0.00 0.00 0.00 0.00 46.02 46.09 1sqq n GLY 154 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1sqq n GLY 155 N -1.11 0.39 3.04 -0.02 0.00 -1.13 -4.28 105.19 102.07 1sqq n GLY 155 Ca -0.19 0.00 -0.08 0.00 0.00 0.00 0.00 46.02 45.74 1sqq n GLY 155 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 1sqq s TYR 156 N 0.00 0.36 -0.07 1.61 1.51 0.81 -0.71 117.35 120.86 1sqq s TYR 156 Ca 0.00 -0.75 -0.03 0.00 -1.01 0.00 0.00 57.07 55.28 1sqq s TYR 156 Cb 0.00 -0.27 0.04 0.00 -0.11 0.00 0.00 41.96 41.62 1sqq s TYR 156 CO 0.00 -0.29 0.16 -0.47 -1.11 0.00 0.00 175.55 173.84 1sqq s TYR 157 N -2.58 -0.18 -0.27 2.71 5.04 -0.81 0.14 117.35 121.39 1sqq s TYR 157 Ca -0.05 0.52 -0.06 0.00 -2.44 0.00 0.00 57.07 55.03 1sqq s TYR 157 Cb -0.02 -0.08 -0.00 0.00 0.35 0.00 0.00 41.96 42.21 1sqq s TYR 157 CO -0.05 -0.18 0.06 0.00 -1.34 0.00 0.00 175.55 174.04 1sqq h PRO 159 N 8.21 0.00 -0.36 0.00 0.13 -1.88 -2.55 132.00 135.56 1sqq h PRO 159 Ca -0.34 0.00 0.06 0.00 -0.87 0.00 0.00 66.00 64.85 1sqq h PRO 159 Cb 1.14 0.00 -0.06 0.00 0.13 0.00 0.00 31.00 32.22 1sqq h PRO 159 CO 0.60 0.00 0.01 0.00 -0.23 0.00 0.00 178.00 178.38 1sqq n HIS 161 N -5.16 0.00 -2.02 0.00 8.25 -1.25 -5.07 115.22 109.96 1sqq n HIS 161 Ca 0.02 -0.04 0.00 0.00 -0.26 0.00 0.00 57.72 57.44 1sqq n HIS 161 Cb 0.18 -0.02 0.00 0.00 1.12 0.00 0.00 29.99 31.27 1sqq n HIS 161 CO 0.00 0.00 0.00 0.41 0.64 0.00 0.00 176.34 177.39 1sqq n GLY 162 N -0.04 0.71 3.71 -1.41 0.00 -0.98 -4.53 105.19 102.65 1sqq n GLY 162 Ca 0.00 -0.52 -0.38 0.00 0.00 0.00 0.00 46.02 45.12 1sqq n GLY 162 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1sqq s SER 163 N -2.84 6.61 -0.15 1.61 0.01 -1.09 -4.06 113.70 113.78 1sqq s SER 163 Ca 0.00 0.73 -0.06 0.00 1.31 0.00 0.00 55.95 57.93 1sqq s SER 163 Cb 0.00 -2.27 -0.04 0.00 0.21 0.00 0.00 66.02 63.93 1sqq s SER 163 CO 0.00 -0.01 0.06 -1.00 0.41 0.00 0.00 173.24 172.70 1sqq s HIS 164 N 0.77 3.28 0.06 2.43 0.09 -0.22 -0.99 115.29 120.71 1sqq s HIS 164 Ca 0.24 0.16 0.08 0.00 -0.00 0.00 0.00 55.06 55.53 1sqq s HIS 164 Cb -0.15 -1.99 -0.03 0.00 -0.00 0.00 0.00 32.58 30.42 1sqq s HIS 164 CO 0.09 0.31 -0.22 0.71 -0.00 0.00 0.00 174.74 175.63 1sqq s TYR 165 N -0.14 1.87 0.80 1.40 1.51 0.36 -1.71 117.35 121.45 1sqq s TYR 165 Ca 0.07 -0.39 -0.08 0.00 -1.01 0.00 0.00 57.07 55.66 1sqq s TYR 165 Cb -0.12 -1.09 0.17 0.00 -0.11 0.00 0.00 41.96 40.81 1sqq s TYR 165 CO 0.01 0.14 1.09 -0.40 -1.11 0.00 0.00 175.55 175.28 1sqq n ASP 166 N 1.58 0.68 0.00 2.29 5.68 -1.01 -0.13 116.55 125.64 1sqq n ASP 166 Ca -0.18 -1.76 0.06 0.00 -0.50 0.00 0.00 54.79 52.41 1sqq n ASP 166 Cb 0.53 -0.78 0.31 0.00 -1.14 0.00 0.00 41.12 40.04 1sqq n ASP 166 CO 0.00 0.00 0.00 0.00 -1.33 0.00 0.00 177.20 175.87 1sqq n ALA 167 N -3.36 1.75 0.98 2.12 0.00 -1.26 -1.05 120.51 119.70 1sqq n ALA 167 Ca -0.18 -0.06 0.11 0.00 0.00 0.00 0.00 53.44 53.31 1sqq n ALA 167 Cb 0.55 -1.19 0.02 0.00 0.00 0.00 0.00 19.45 18.82 1sqq n ALA 167 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.50 177.95 1sqq n SER 168 N -1.25 0.80 0.00 0.00 2.88 -1.26 -4.92 113.62 109.87 1sqq n SER 168 Ca 0.06 -0.70 0.00 0.00 -1.33 0.00 0.00 58.87 56.90 1sqq n SER 168 Cb 0.09 0.74 0.00 0.00 -0.75 0.00 0.00 64.21 64.28 1sqq n SER 168 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1sqq n GLY 169 N 1.49 0.74 3.76 0.46 0.00 -0.21 -4.93 105.19 106.51 1sqq n GLY 169 Ca 0.04 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.67 1sqq n GLY 169 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1sqq s ARG 170 N -0.42 4.64 0.03 1.61 0.52 -1.26 -1.12 118.95 122.94 1sqq s ARG 170 Ca 0.00 1.55 -0.30 0.00 -0.52 0.00 0.00 55.73 56.45 1sqq s ARG 170 Cb 0.00 -3.05 -0.05 0.00 0.52 0.00 0.00 34.95 32.37 1sqq s ARG 170 CO 0.00 0.29 1.21 -1.50 0.02 0.00 0.00 175.30 175.32 1sqq s ILE 171 N -1.34 4.08 0.00 1.52 1.10 -1.26 -2.39 121.20 122.91 1sqq s ILE 171 Ca 0.46 1.47 0.00 0.00 -0.51 0.00 0.00 60.65 62.08 1sqq s ILE 171 Cb -0.26 -3.95 0.00 0.00 0.15 0.00 0.00 42.46 38.41 1sqq s ILE 171 CO 0.32 0.08 0.00 0.54 -2.11 0.00 0.00 174.94 173.77 1sqq n ARG 172 N 4.34 1.78 -3.58 3.50 5.12 -0.69 -4.53 116.66 122.60 1sqq n ARG 172 Ca 0.10 0.00 -0.16 0.00 -1.93 0.00 0.00 57.85 55.86 1sqq n ARG 172 Cb 0.46 -0.91 -0.06 0.00 -1.16 0.00 0.00 32.46 30.79 1sqq n ARG 172 CO 0.00 0.00 0.00 0.21 -1.93 0.00 0.00 177.63 175.91 1sqq s LYS 173 N -1.69 0.99 0.01 5.56 2.20 -1.22 -5.00 119.74 120.59 1sqq s LYS 173 Ca 0.00 -0.02 0.00 0.00 -0.36 0.00 0.00 55.97 55.59 1sqq s LYS 173 Cb 0.00 0.46 0.00 0.00 -1.51 0.00 0.00 37.83 36.78 1sqq s LYS 173 CO 0.00 -0.33 0.00 0.41 -0.36 0.00 0.00 175.35 175.07 1sqq n GLY 174 N 0.76 -3.13 0.16 5.54 0.00 -1.26 -1.06 105.19 106.20 1sqq n GLY 174 Ca -0.19 -2.08 0.13 0.00 0.00 0.00 0.00 46.02 43.88 1sqq n GLY 174 CO 0.00 0.00 0.00 -2.55 0.00 0.00 0.00 173.32 170.77 1sqq h PRO 175 N 0.00 0.00 -6.41 1.61 0.11 -1.80 -3.47 132.00 122.04 1sqq h PRO 175 Ca 0.00 0.00 -0.60 0.00 0.11 0.00 0.00 66.00 65.51 1sqq h PRO 175 Cb 0.00 0.00 0.04 0.00 0.11 0.00 0.00 31.00 31.15 1sqq h PRO 175 CO 0.00 0.00 0.94 0.00 -0.21 0.00 0.00 178.00 178.73 1sqq n ALA 176 N -1.91 1.17 0.10 -0.75 0.00 -1.26 -4.93 120.51 112.92 1sqq n ALA 176 Ca 0.04 0.37 -0.06 0.00 0.00 0.00 0.00 53.44 53.80 1sqq n ALA 176 Cb 0.43 -2.42 0.06 0.00 0.00 0.00 0.00 19.45 17.51 1sqq n ALA 176 CO 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 177.50 176.50 1sqq h PRO 177 N 7.42 0.14 -4.92 0.00 0.13 -1.92 -3.48 132.00 129.36 1sqq h PRO 177 Ca -0.47 -0.12 -0.34 0.00 -0.87 0.00 0.00 66.00 64.20 1sqq h PRO 177 Cb 1.26 0.03 -0.14 0.00 0.13 0.00 0.00 31.00 32.28 1sqq h PRO 177 CO 0.91 0.82 -0.64 -0.51 -0.23 0.00 0.00 178.00 178.36 1sqq s LEU 178 N -7.53 1.94 0.54 1.56 1.43 -1.26 -4.62 118.68 110.74 1sqq s LEU 178 Ca -0.02 -1.28 -0.19 0.00 -1.03 0.00 0.00 54.13 51.61 1sqq s LEU 178 Cb 0.11 -0.09 -0.06 0.00 0.03 0.00 0.00 46.19 46.18 1sqq s LEU 178 CO 0.80 -0.62 1.08 0.20 0.23 0.00 0.00 176.35 178.04 1sqq s ASN 179 N -3.28 5.91 0.37 2.29 0.01 -1.26 -4.46 114.94 114.52 1sqq s ASN 179 Ca 0.31 1.99 -0.27 0.00 -0.71 0.00 0.00 52.86 54.18 1sqq s ASN 179 Cb 0.07 -2.56 -0.11 0.00 0.41 0.00 0.00 41.25 39.05 1sqq s ASN 179 CO 0.09 -1.08 1.31 0.18 -1.51 0.00 0.00 177.10 176.10 1sqq n LEU 180 N -1.43 3.84 -4.74 0.60 4.77 -0.28 -4.88 117.00 114.89 1sqq n LEU 180 Ca 0.10 1.19 -0.42 0.00 -0.03 0.00 0.00 56.01 56.85 1sqq n LEU 180 Cb 0.52 -1.51 -0.02 0.00 -2.33 0.00 0.00 43.42 40.08 1sqq n LEU 180 CO 0.43 -0.44 1.13 -0.70 -1.33 0.00 0.00 177.39 176.48 1sqq s GLU 181 N -1.99 4.26 -0.33 3.23 2.12 -1.26 -4.82 118.70 119.90 1sqq s GLU 181 Ca 0.56 2.31 -0.11 0.00 0.36 0.00 0.00 54.97 58.09 1sqq s GLU 181 Cb -0.54 -3.12 -0.01 0.00 0.26 0.00 0.00 34.13 30.72 1sqq s GLU 181 CO 0.61 -0.46 0.20 0.08 -0.54 0.00 0.00 175.26 175.16 1sqq s VAL 182 N 0.25 4.90 0.84 3.70 1.01 -1.26 -0.63 120.40 129.21 1sqq s VAL 182 Ca 0.62 -0.39 -0.12 0.00 0.00 0.00 0.00 61.98 62.08 1sqq s VAL 182 Cb -0.42 -3.54 0.10 0.00 0.00 0.00 0.00 36.38 32.51 1sqq s VAL 182 CO 0.41 -0.01 1.14 -2.16 0.00 0.00 0.00 175.10 174.47 1sqq s PRO 183 N 1.65 1.73 0.01 2.72 0.04 -1.26 -4.99 135.00 134.90 1sqq s PRO 183 Ca 0.05 0.32 -0.30 0.00 0.04 0.00 0.00 61.00 61.10 1sqq s PRO 183 Cb -0.17 -1.90 -0.05 0.00 0.04 0.00 0.00 34.50 32.41 1sqq s PRO 183 CO 0.08 -1.80 1.31 0.45 0.04 0.00 0.00 177.00 177.08 1sqq s SER 184 N -4.20 6.95 0.10 6.66 0.15 -1.26 -4.93 113.70 117.16 1sqq s SER 184 Ca 0.62 2.03 -0.12 0.00 0.70 0.00 0.00 55.95 59.18 1sqq s SER 184 Cb -0.13 -2.57 0.02 0.00 -1.71 0.00 0.00 66.02 61.63 1sqq s SER 184 CO 0.52 -0.63 0.29 -0.72 1.20 0.00 0.00 173.24 173.90 1sqq s TYR 185 N 1.98 -0.03 -0.11 3.44 -0.85 -1.26 0.21 117.35 120.73 1sqq s TYR 185 Ca 0.61 -0.32 -0.15 0.00 -0.52 0.00 0.00 57.07 56.68 1sqq s TYR 185 Cb -0.30 0.10 0.04 0.00 0.38 0.00 0.00 41.96 42.18 1sqq s TYR 185 CO 0.26 -0.61 0.40 -1.83 -1.52 0.00 0.00 175.55 172.25 1sqq s GLU 186 N -3.70 0.56 -0.24 -3.49 -1.05 -0.41 -5.00 118.70 105.37 1sqq s GLU 186 Ca 0.03 0.35 -0.22 0.00 -0.15 0.00 0.00 54.97 54.98 1sqq s GLU 186 Cb 0.03 0.27 -0.02 0.00 -0.44 0.00 0.00 34.13 33.97 1sqq s GLU 186 CO -0.11 -0.11 0.71 -0.06 0.95 0.00 0.00 175.26 176.64 1sqq s PHE 187 N -0.27 3.31 -0.92 4.83 0.08 -1.26 -0.10 117.98 123.65 1sqq s PHE 187 Ca -0.04 0.96 0.24 0.00 0.12 0.00 0.00 56.93 58.21 1sqq s PHE 187 Cb -0.03 -2.91 0.37 0.00 -0.57 0.00 0.00 43.02 39.88 1sqq s PHE 187 CO 0.02 -0.32 1.32 0.25 -0.10 0.00 0.00 175.22 176.39 1sqq n THR 188 N 5.11 0.06 -3.91 0.64 -2.24 -0.93 -4.97 114.28 108.04 1sqq n THR 188 Ca 0.02 -0.06 -0.01 0.00 -2.27 0.00 0.00 64.05 61.72 1sqq n THR 188 Cb 0.49 0.27 0.02 0.00 -2.10 0.00 0.00 70.33 69.00 1sqq n THR 188 CO 0.00 0.00 0.00 -0.94 -0.57 0.00 0.00 175.07 173.56 1sqq s SER 189 N -3.24 0.00 0.58 3.42 1.04 -1.23 -4.95 113.70 109.33 1sqq s SER 189 Ca 0.09 -0.53 0.37 0.00 0.48 0.00 0.00 55.95 56.36 1sqq s SER 189 Cb 0.17 0.39 1.70 0.00 0.10 0.00 0.00 66.02 68.37 1sqq s SER 189 CO 0.73 -0.77 2.11 -2.24 0.98 0.00 0.00 173.24 174.04 1sqq h ASP 190 N 2.00 0.00 0.00 7.02 2.03 -2.04 -3.11 116.42 122.32 1sqq h ASP 190 Ca -0.26 0.00 0.00 0.00 -0.73 0.00 0.00 57.03 56.04 1sqq h ASP 190 Cb 1.21 0.00 0.00 0.00 -0.83 0.00 0.00 39.33 39.71 1sqq h ASP 190 CO 0.34 0.01 -0.64 -0.90 -1.03 0.00 0.00 179.24 177.03 1sqq n ASP 191 N -3.13 0.87 -4.33 4.15 5.75 -1.26 -4.83 116.55 113.78 1sqq n ASP 191 Ca -0.01 -0.59 -0.30 0.00 -0.01 0.00 0.00 54.79 53.88 1sqq n ASP 191 Cb 0.23 1.08 -0.15 0.00 -1.03 0.00 0.00 41.12 41.26 1sqq n ASP 191 CO 0.00 0.00 0.00 -0.04 -0.11 0.00 0.00 177.20 177.05 1sqq s MET 192 N -2.06 1.77 -0.06 0.11 -1.94 -1.18 0.17 119.30 116.12 1sqq s MET 192 Ca 0.02 -1.07 0.02 0.00 -1.71 0.00 0.00 55.69 52.96 1sqq s MET 192 Cb 0.07 -1.91 0.01 0.00 2.01 0.00 0.00 34.83 35.01 1sqq s MET 192 CO 0.40 0.50 -0.10 0.54 -0.01 0.00 0.00 175.02 176.35 1sqq s VAL 193 N -0.78 0.94 -0.27 -6.03 0.11 -0.74 -2.19 120.40 111.43 1sqq s VAL 193 Ca 0.11 -0.37 -0.06 0.00 -2.93 0.00 0.00 61.98 58.73 1sqq s VAL 193 Cb -0.10 -0.88 0.00 0.00 -1.53 0.00 0.00 36.38 33.88 1sqq s VAL 193 CO 0.02 0.31 0.05 -0.63 -3.33 0.00 0.00 175.10 171.52 1sqq s ILE 194 N 0.68 3.88 -0.15 7.04 1.01 0.86 -0.91 121.20 133.61 1sqq s ILE 194 Ca -0.13 -0.58 -0.07 0.00 0.00 0.00 0.00 60.65 59.87 1sqq s ILE 194 Cb -0.15 -2.93 -0.04 0.00 0.01 0.00 0.00 42.46 39.35 1sqq s ILE 194 CO 0.02 0.19 0.10 -0.69 0.00 0.00 0.00 174.94 174.56 1sqq s VAL 195 N 1.51 5.15 0.00 2.92 1.01 -0.12 -1.29 120.40 129.57 1sqq s VAL 195 Ca 0.04 0.08 0.00 0.00 0.00 0.00 0.00 61.98 62.10 1sqq s VAL 195 Cb -0.16 -3.28 0.00 0.00 0.00 0.00 0.00 36.38 32.94 1sqq s VAL 195 CO 0.01 0.53 0.00 0.61 0.00 0.00 0.00 175.10 176.26