#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1a3n s LEU 3 N 0.00 4.04 0.72 2.39 1.02 -1.26 -5.05 118.68 120.54 1a3n s LEU 3 Ca 0.00 1.87 -0.08 0.00 0.02 0.00 0.00 54.13 55.93 1a3n s LEU 3 Cb 0.00 -4.36 0.06 0.00 0.02 0.00 0.00 46.19 41.90 1a3n s LEU 3 CO 0.00 -0.45 1.05 0.42 0.02 0.00 0.00 176.35 177.39 1a3n s THR 4 N -1.90 2.48 0.24 5.49 -4.23 -1.26 -4.83 115.64 111.64 1a3n s THR 4 Ca 0.60 -0.10 -0.04 0.00 -1.18 0.00 0.00 61.69 60.97 1a3n s THR 4 Cb -0.16 -3.10 0.21 0.00 1.34 0.00 0.00 72.50 70.80 1a3n s THR 4 CO 0.20 -0.11 1.81 -0.65 -0.54 0.00 0.00 174.62 175.33 1a3n h PRO 5 N -0.67 0.78 -0.73 3.99 0.11 -2.00 -0.60 132.00 132.88 1a3n h PRO 5 Ca -0.45 -0.05 -0.06 0.00 0.11 0.00 0.00 66.00 65.55 1a3n h PRO 5 Cb 1.31 -0.18 -0.03 0.00 0.11 0.00 0.00 31.00 32.21 1a3n h PRO 5 CO 0.62 0.52 0.21 0.93 -0.21 0.00 0.00 178.00 180.06 1a3n h GLU 6 N 0.80 1.16 -0.69 1.05 3.07 -1.99 -1.88 114.58 116.10 1a3n h GLU 6 Ca 0.39 -0.26 -0.07 0.00 -0.50 0.00 0.00 59.36 58.92 1a3n h GLU 6 Cb 0.35 -0.16 -0.03 0.00 -0.84 0.00 0.00 28.75 28.07 1a3n h GLU 6 CO -0.24 1.00 0.14 0.93 -1.40 0.00 0.00 179.01 179.44 1a3n h GLU 7 N 1.10 1.11 -0.21 2.33 5.08 -1.70 -0.01 114.58 122.29 1a3n h GLU 7 Ca 0.23 -0.28 -0.00 0.00 -1.00 0.00 0.00 59.36 58.31 1a3n h GLU 7 Cb 0.34 -0.14 -0.01 0.00 0.50 0.00 0.00 28.75 29.44 1a3n h GLU 7 CO -0.00 1.00 0.12 0.87 -1.00 0.00 0.00 179.01 180.00 1a3n h LYS 8 N 1.04 0.29 -0.76 2.33 1.57 -0.90 -0.72 116.57 119.42 1a3n h LYS 8 Ca 0.21 -0.03 0.06 0.00 -1.87 0.00 0.00 60.65 59.02 1a3n h LYS 8 Cb 0.40 -0.06 -0.06 0.00 0.08 0.00 0.00 32.23 32.60 1a3n h LYS 8 CO 0.01 0.27 0.46 0.77 -0.57 0.00 0.00 179.45 180.38 1a3n h SER 9 N 0.24 0.71 -0.41 0.86 0.02 -1.11 -1.00 113.55 112.86 1a3n h SER 9 Ca 0.07 0.02 -0.12 0.00 -0.84 0.00 0.00 61.79 60.93 1a3n h SER 9 Cb 0.06 -0.12 -0.02 0.00 0.14 0.00 0.00 62.40 62.46 1a3n h SER 9 CO -0.01 0.46 -0.17 0.00 -1.14 0.00 0.00 176.83 175.96 1a3n h ALA 10 N 1.37 0.82 -0.24 3.77 0.00 -0.75 -0.68 119.26 123.55 1a3n h ALA 10 Ca 0.34 -0.36 -0.01 0.00 0.00 0.00 0.00 54.91 54.87 1a3n h ALA 10 Cb 0.17 -0.17 -0.01 0.00 0.00 0.00 0.00 17.79 17.77 1a3n h ALA 10 CO -0.17 0.65 0.12 0.28 0.00 0.00 0.00 179.25 180.13 1a3n h VAL 11 N 0.79 1.13 -0.50 0.00 2.07 -0.80 -2.16 116.25 116.77 1a3n h VAL 11 Ca 0.12 -0.38 -0.01 0.00 0.82 0.00 0.00 66.70 67.25 1a3n h VAL 11 Cb 0.71 0.94 -0.02 0.00 -1.52 0.00 0.00 31.29 31.39 1a3n h VAL 11 CO 0.05 0.13 0.28 0.74 0.02 0.00 0.00 177.57 178.79 1a3n h THR 12 N 0.27 1.17 -0.29 2.57 2.02 -1.07 -1.00 112.91 116.59 1a3n h THR 12 Ca 0.08 -0.44 -0.01 0.00 0.77 0.00 0.00 66.41 66.81 1a3n h THR 12 Cb 0.10 0.55 -0.01 0.00 -1.74 0.00 0.00 68.15 67.05 1a3n h THR 12 CO -0.01 0.19 0.13 0.00 0.37 0.00 0.00 175.52 176.20 1a3n h ALA 13 N 1.12 0.37 -0.31 6.16 0.00 -1.09 -2.16 119.26 123.35 1a3n h ALA 13 Ca 0.18 -0.10 -0.12 0.00 0.00 0.00 0.00 54.91 54.87 1a3n h ALA 13 Cb 0.05 -0.11 -0.01 0.00 0.00 0.00 0.00 17.79 17.72 1a3n h ALA 13 CO -0.03 -0.06 -0.28 1.25 0.00 0.00 0.00 179.25 180.13 1a3n h LEU 14 N 0.32 0.65 -1.51 0.00 5.85 -1.28 -3.00 115.31 116.33 1a3n h LEU 14 Ca 0.10 -0.25 -0.04 0.00 0.84 0.00 0.00 57.88 58.53 1a3n h LEU 14 Cb 0.14 -0.18 -0.01 0.00 0.37 0.00 0.00 40.66 40.98 1a3n h LEU 14 CO -0.01 0.90 -0.20 -0.25 -0.34 0.00 0.00 178.44 178.55 1a3n h TRP 15 N 0.55 0.00 0.00 1.25 2.91 -0.97 -1.72 115.95 117.97 1a3n h TRP 15 Ca 0.07 0.00 -0.00 0.00 1.13 0.00 0.00 58.89 60.09 1a3n h TRP 15 Cb 0.77 0.00 -0.00 0.00 -0.51 0.00 0.00 29.16 29.42 1a3n h TRP 15 CO 0.03 0.20 -0.00 0.78 -1.03 0.00 0.00 178.44 178.42 1a3n h GLY 16 N 1.38 0.00 -1.55 2.65 0.00 -1.24 -1.56 103.07 102.74 1a3n h GLY 16 Ca -0.00 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.33 1a3n h GLY 16 CO 0.03 0.00 0.00 0.28 0.00 0.00 0.00 176.54 176.85 1a3n n LYS 17 N -3.18 2.16 -3.14 4.80 5.02 -0.65 -4.98 118.16 118.19 1a3n n LYS 17 Ca -0.03 -1.68 -0.39 0.00 -2.02 0.00 0.00 58.31 54.19 1a3n n LYS 17 Cb 0.10 -1.47 -0.05 0.00 -0.02 0.00 0.00 35.03 33.59 1a3n n LYS 17 CO 0.00 0.00 0.00 0.08 -0.52 0.00 0.00 177.40 176.96 1a3n s VAL 18 N -2.00 4.83 -0.64 -0.18 1.01 -0.59 -5.01 120.40 117.81 1a3n s VAL 18 Ca 0.31 1.37 -0.22 0.00 0.00 0.00 0.00 61.98 63.44 1a3n s VAL 18 Cb 0.20 -3.99 0.08 0.00 0.00 0.00 0.00 36.38 32.67 1a3n s VAL 18 CO 0.31 0.41 0.91 0.21 0.00 0.00 0.00 175.10 176.95 1a3n s ASN 19 N -0.23 6.18 0.18 3.32 3.84 -1.26 -4.93 114.94 122.03 1a3n s ASN 19 Ca 0.33 -1.07 -0.14 0.00 0.21 0.00 0.00 52.86 52.19 1a3n s ASN 19 Cb -0.19 -2.40 0.08 0.00 -0.55 0.00 0.00 41.25 38.19 1a3n s ASN 19 CO 0.19 -1.38 1.83 0.58 -2.79 0.00 0.00 177.10 175.54 1a3n h VAL 20 N 5.96 1.11 -0.41 -5.21 2.07 -1.95 -0.88 116.25 116.95 1a3n h VAL 20 Ca -0.29 -0.24 -0.00 0.00 0.82 0.00 0.00 66.70 66.99 1a3n h VAL 20 Cb 1.07 0.35 -0.02 0.00 -1.52 0.00 0.00 31.29 31.18 1a3n h VAL 20 CO 1.17 0.13 0.25 0.44 0.02 0.00 0.00 177.57 179.57 1a3n h ASP 21 N 0.70 0.49 0.39 0.57 3.32 -1.91 0.41 116.42 120.38 1a3n h ASP 21 Ca 0.20 -0.05 -0.02 0.00 0.02 0.00 0.00 57.03 57.19 1a3n h ASP 21 Cb -0.05 -0.12 0.00 0.00 0.22 0.00 0.00 39.33 39.38 1a3n h ASP 21 CO -0.06 0.39 -0.19 -0.08 -1.72 0.00 0.00 179.24 177.58 1a3n h GLU 22 N 0.54 -0.51 -0.47 3.56 4.81 -1.93 -1.39 114.58 119.19 1a3n h GLU 22 Ca 0.15 0.03 -0.04 0.00 -0.13 0.00 0.00 59.36 59.37 1a3n h GLU 22 Cb -0.01 0.12 -0.02 0.00 0.63 0.00 0.00 28.75 29.46 1a3n h GLU 22 CO -0.03 -0.33 0.11 0.28 -0.73 0.00 0.00 179.01 178.32 1a3n h VAL 23 N -0.56 1.21 -0.08 0.32 2.07 -1.14 -1.85 116.25 116.21 1a3n h VAL 23 Ca -0.05 -0.74 -0.00 0.00 0.82 0.00 0.00 66.70 66.73 1a3n h VAL 23 Cb 0.42 0.72 -0.00 0.00 -1.52 0.00 0.00 31.29 30.91 1a3n h VAL 23 CO 0.09 0.27 0.04 1.23 0.02 0.00 0.00 177.57 179.22 1a3n h GLY 24 N 0.90 0.13 1.01 2.17 0.00 -0.77 0.11 103.07 106.61 1a3n h GLY 24 Ca 0.16 -0.06 -0.00 0.00 0.00 0.00 0.00 47.33 47.42 1a3n h GLY 24 CO -0.00 0.06 0.52 -1.33 0.00 0.00 0.00 176.54 175.79 1a3n h GLY 25 N -0.01 1.24 0.93 4.60 0.00 -1.10 -0.49 103.07 108.25 1a3n h GLY 25 Ca 0.03 -0.52 -0.07 0.00 0.00 0.00 0.00 47.33 46.77 1a3n h GLY 25 CO -0.00 0.50 -0.06 -2.09 0.00 0.00 0.00 176.54 174.89 1a3n h GLU 26 N 1.18 0.66 -0.33 4.80 4.57 -1.05 -1.12 114.58 123.30 1a3n h GLU 26 Ca 0.31 -0.24 -0.15 0.00 -1.18 0.00 0.00 59.36 58.10 1a3n h GLU 26 Cb -0.05 -0.04 -0.00 0.00 -0.16 0.00 0.00 28.75 28.49 1a3n h GLU 26 CO -0.06 0.81 -0.38 0.00 -1.18 0.00 0.00 179.01 178.20 1a3n h ALA 27 N 0.83 0.49 -0.45 2.92 0.00 -0.60 0.46 119.26 122.92 1a3n h ALA 27 Ca 0.09 -0.45 -0.13 0.00 0.00 0.00 0.00 54.91 54.42 1a3n h ALA 27 Cb 0.55 -0.10 -0.01 0.00 0.00 0.00 0.00 17.79 18.23 1a3n h ALA 27 CO 0.03 0.59 -0.24 1.25 0.00 0.00 0.00 179.25 180.88 1a3n h LEU 28 N 0.62 0.98 -0.46 0.00 5.85 -1.10 -0.27 115.31 120.93 1a3n h LEU 28 Ca 0.05 -0.41 -0.04 0.00 0.84 0.00 0.00 57.88 58.32 1a3n h LEU 28 Cb 0.97 -0.27 -0.02 0.00 0.37 0.00 0.00 40.66 41.71 1a3n h LEU 28 CO 0.09 1.17 0.13 1.23 -0.34 0.00 0.00 178.44 180.73 1a3n h GLY 29 N 0.79 0.78 1.56 3.75 0.00 -1.04 -1.97 103.07 106.93 1a3n h GLY 29 Ca 0.10 -0.47 -0.01 0.00 0.00 0.00 0.00 47.33 46.94 1a3n h GLY 29 CO 0.07 0.44 0.21 3.21 0.00 0.00 0.00 176.54 180.48 1a3n h ARG 30 N 0.61 0.59 -0.42 4.80 3.08 -0.81 -0.36 114.38 121.87 1a3n h ARG 30 Ca 0.15 -0.06 0.00 0.00 0.07 0.00 0.00 59.98 60.14 1a3n h ARG 30 Cb 0.29 -0.12 -0.02 0.00 0.08 0.00 0.00 29.97 30.20 1a3n h ARG 30 CO -0.00 0.45 0.27 1.25 -1.07 0.00 0.00 179.97 180.87 1a3n h LEU 31 N 0.59 0.47 -1.37 3.04 5.85 -0.55 0.16 115.31 123.50 1a3n h LEU 31 Ca 0.15 -0.01 -0.05 0.00 0.84 0.00 0.00 57.88 58.81 1a3n h LEU 31 Cb 0.05 -0.12 -0.01 0.00 0.37 0.00 0.00 40.66 40.95 1a3n h LEU 31 CO -0.02 0.34 -0.22 -0.07 -0.34 0.00 0.00 178.44 178.13 1a3n h LEU 32 N 0.56 0.00 0.02 2.25 4.07 -0.80 -1.21 115.31 120.21 1a3n h LEU 32 Ca 0.15 0.00 -0.10 0.00 0.08 0.00 0.00 57.88 58.01 1a3n h LEU 32 Cb -0.06 0.00 -0.01 0.00 1.08 0.00 0.00 40.66 41.67 1a3n h LEU 32 CO -0.03 0.22 -0.53 0.58 -1.08 0.00 0.00 178.44 177.59 1a3n h VAL 33 N 0.00 1.47 -0.06 1.22 2.07 -0.54 -3.29 116.25 117.12 1a3n h VAL 33 Ca -0.00 -2.32 -0.20 0.00 0.82 0.00 0.00 66.70 64.99 1a3n h VAL 33 Cb 0.62 3.00 -0.00 0.00 -1.52 0.00 0.00 31.29 33.40 1a3n h VAL 33 CO 0.03 0.55 -0.81 0.58 0.02 0.00 0.00 177.57 177.94 1a3n h VAL 34 N -0.88 1.37 -2.51 2.57 2.07 -0.73 -3.37 116.25 114.77 1a3n h VAL 34 Ca -0.13 -2.22 -0.60 0.00 0.82 0.00 0.00 66.70 64.57 1a3n h VAL 34 Cb 1.20 2.20 -0.41 0.00 -1.52 0.00 0.00 31.29 32.76 1a3n h VAL 34 CO -0.04 0.67 -0.72 -1.22 0.02 0.00 0.00 177.57 176.28 1a3n n TYR 35 N -3.82 2.22 0.27 1.57 4.01 -0.46 -4.99 117.16 115.97 1a3n n TYR 35 Ca -0.05 -4.00 0.16 0.00 -0.16 0.00 0.00 57.90 53.85 1a3n n TYR 35 Cb 0.75 -0.42 0.80 0.00 -0.31 0.00 0.00 39.34 40.16 1a3n n TYR 35 CO 0.00 0.00 0.00 -1.00 -0.46 0.00 0.00 176.86 175.40 1a3n h PRO 36 N 4.81 0.00 0.00 -0.72 0.13 -1.73 -1.00 132.00 133.50 1a3n h PRO 36 Ca 0.17 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.30 1a3n h PRO 36 Cb 0.76 0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.89 1a3n h PRO 36 CO 0.67 0.00 0.00 0.11 -0.23 0.00 0.00 178.00 178.55 1a3n h TRP 37 N 0.00 0.00 0.00 1.56 0.09 -1.90 -1.41 115.95 114.29 1a3n h TRP 37 Ca 0.00 0.00 0.00 0.00 0.09 0.00 0.00 58.89 58.98 1a3n h TRP 37 Cb 0.13 0.00 0.00 0.00 0.08 0.00 0.00 29.16 29.37 1a3n h TRP 37 CO 0.00 0.00 0.00 0.25 0.09 0.00 0.00 178.44 178.78 1a3n n THR 38 N -2.47 0.55 0.41 0.12 -2.24 -0.38 -2.36 114.28 107.90 1a3n n THR 38 Ca 0.00 0.14 0.11 0.00 -2.27 0.00 0.00 64.05 62.03 1a3n n THR 38 Cb 0.18 -0.80 0.45 0.00 -2.10 0.00 0.00 70.33 68.06 1a3n n THR 38 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1a3n n GLN 39 N -1.42 0.14 0.08 -0.78 6.02 -0.53 -3.68 117.38 117.22 1a3n n GLN 39 Ca 0.07 0.39 0.20 0.00 -0.01 0.00 0.00 57.00 57.64 1a3n n GLN 39 Cb 0.20 -1.78 0.75 0.00 1.02 0.00 0.00 30.24 30.43 1a3n n GLN 39 CO 0.00 0.00 0.00 0.07 -1.01 0.00 0.00 177.06 176.12 1a3n h ARG 40 N 0.00 0.00 -0.00 -1.09 0.11 -1.68 -0.24 114.38 111.48 1a3n h ARG 40 Ca 0.00 0.00 0.00 0.00 0.10 0.00 0.00 59.98 60.08 1a3n h ARG 40 Cb 0.32 0.00 0.00 0.00 1.11 0.00 0.00 29.97 31.40 1a3n h ARG 40 CO 0.00 0.00 -0.30 1.19 0.10 0.00 0.00 179.97 180.96 1a3n n PHE 41 N -3.94 0.00 -1.98 4.08 3.72 -1.24 -4.41 117.46 113.68 1a3n n PHE 41 Ca 0.07 0.00 -0.15 0.00 -0.05 0.00 0.00 57.45 57.32 1a3n n PHE 41 Cb 0.56 -0.28 0.07 0.00 -0.94 0.00 0.00 39.48 38.88 1a3n n PHE 41 CO 0.00 0.00 0.00 1.19 -0.05 0.00 0.00 176.76 177.90 1a3n n PHE 42 N -1.32 1.94 0.25 1.38 3.72 -0.10 -4.77 117.46 118.56 1a3n n PHE 42 Ca 0.08 -2.01 0.12 0.00 -0.05 0.00 0.00 57.45 55.60 1a3n n PHE 42 Cb 0.33 -0.31 0.66 0.00 -0.94 0.00 0.00 39.48 39.22 1a3n n PHE 42 CO 0.00 0.00 0.00 0.93 -0.05 0.00 0.00 176.76 177.64 1a3n h GLU 43 N 1.90 0.00 -0.00 -1.08 5.08 -1.77 -2.04 114.58 116.67 1a3n h GLU 43 Ca 0.24 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.60 1a3n h GLU 43 Cb 1.40 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.65 1a3n h GLU 43 CO 0.53 0.14 -0.03 -1.13 -1.00 0.00 0.00 179.01 177.52 1a3n n SER 44 N -3.49 0.08 0.00 1.42 3.41 -1.26 -4.10 113.62 109.67 1a3n n SER 44 Ca -0.01 -0.12 0.15 0.00 -0.26 0.00 0.00 58.87 58.63 1a3n n SER 44 Cb 0.30 -0.27 0.86 0.00 -0.26 0.00 0.00 64.21 64.83 1a3n n SER 44 CO 0.00 0.00 0.00 0.49 -0.16 0.00 0.00 175.04 175.37 1a3n n PHE 45 N -1.27 0.00 -1.49 7.33 3.01 -0.77 -5.03 117.46 119.25 1a3n n PHE 45 Ca 0.13 0.00 0.00 0.00 1.01 0.00 0.00 57.45 58.59 1a3n n PHE 45 Cb 0.26 -0.08 0.00 0.00 -0.01 0.00 0.00 39.48 39.65 1a3n n PHE 45 CO 0.00 0.00 0.00 0.41 1.01 0.00 0.00 176.76 178.18 1a3n n GLY 46 N 0.99 0.65 3.65 1.37 0.00 -1.26 -4.70 105.19 105.89 1a3n n GLY 46 Ca 0.20 -1.41 -0.43 0.00 0.00 0.00 0.00 46.02 44.39 1a3n n GLY 46 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 1a3n s ASP 47 N -4.00 6.72 -0.11 1.61 2.15 -1.26 -4.84 116.67 116.93 1a3n s ASP 47 Ca 0.00 1.75 0.19 0.00 0.43 0.00 0.00 52.55 54.92 1a3n s ASP 47 Cb 0.00 -2.54 0.43 0.00 -0.30 0.00 0.00 42.92 40.52 1a3n s ASP 47 CO 0.00 -0.95 1.19 0.18 -0.17 0.00 0.00 175.17 175.42 1a3n n LEU 48 N 7.26 1.91 0.18 -1.34 4.77 -1.26 -4.22 117.00 124.31 1a3n n LEU 48 Ca 0.16 -2.97 0.04 0.00 -0.03 0.00 0.00 56.01 53.21 1a3n n LEU 48 Cb 0.45 -0.22 0.30 0.00 -2.33 0.00 0.00 43.42 41.62 1a3n n LEU 48 CO 0.60 0.98 0.64 0.77 -1.33 0.00 0.00 177.39 179.05 1a3n h SER 49 N 1.12 0.00 -5.45 -1.43 4.64 -1.91 -3.44 113.55 107.09 1a3n h SER 49 Ca -0.10 0.00 -0.19 0.00 -0.47 0.00 0.00 61.79 61.03 1a3n h SER 49 Cb 1.47 0.00 -0.15 0.00 -0.31 0.00 0.00 62.40 63.41 1a3n h SER 49 CO 0.09 0.42 -0.62 0.42 -0.87 0.00 0.00 176.83 176.26 1a3n s THR 50 N -3.59 0.08 0.15 2.95 -4.23 -1.26 -5.01 115.64 104.73 1a3n s THR 50 Ca -0.00 -1.90 -0.18 0.00 -1.18 0.00 0.00 61.69 58.43 1a3n s THR 50 Cb 0.11 -2.12 0.04 0.00 1.34 0.00 0.00 72.50 71.88 1a3n s THR 50 CO 0.70 -0.37 1.69 -0.65 -0.54 0.00 0.00 174.62 175.45 1a3n h PRO 51 N 2.80 0.02 -0.74 3.99 0.11 -1.98 0.15 132.00 136.36 1a3n h PRO 51 Ca -0.35 -0.00 -0.02 0.00 0.11 0.00 0.00 66.00 65.74 1a3n h PRO 51 Cb 1.21 -0.00 -0.04 0.00 0.11 0.00 0.00 31.00 32.28 1a3n h PRO 51 CO 0.57 0.01 0.39 -0.44 -0.21 0.00 0.00 178.00 178.32 1a3n h ASP 52 N 0.02 0.92 -0.44 -2.05 3.32 -1.99 -1.27 116.42 114.94 1a3n h ASP 52 Ca 0.15 -0.08 -0.07 0.00 0.02 0.00 0.00 57.03 57.05 1a3n h ASP 52 Cb 0.23 -0.23 -0.02 0.00 0.22 0.00 0.00 39.33 39.53 1a3n h ASP 52 CO -0.31 0.76 -0.01 0.00 -1.72 0.00 0.00 179.24 177.95 1a3n h ALA 53 N 1.39 0.59 -0.15 3.45 0.00 -1.63 -0.77 119.26 122.14 1a3n h ALA 53 Ca 0.26 -0.28 -0.01 0.00 0.00 0.00 0.00 54.91 54.89 1a3n h ALA 53 Cb 0.05 -0.16 -0.01 0.00 0.00 0.00 0.00 17.79 17.68 1a3n h ALA 53 CO -0.04 0.39 0.07 0.28 0.00 0.00 0.00 179.25 179.95 1a3n h VAL 54 N 0.62 1.13 -0.20 0.00 2.07 -0.72 -1.29 116.25 117.86 1a3n h VAL 54 Ca 0.12 -0.39 -0.06 0.00 0.82 0.00 0.00 66.70 67.20 1a3n h VAL 54 Cb 0.51 1.11 -0.01 0.00 -1.52 0.00 0.00 31.29 31.38 1a3n h VAL 54 CO 0.02 0.12 -0.13 0.24 0.02 0.00 0.00 177.57 177.85 1a3n h MET 55 N 0.11 0.33 -0.00 1.57 2.07 -1.15 -2.63 114.93 115.22 1a3n h MET 55 Ca 0.05 -0.08 0.00 0.00 -2.07 0.00 0.00 59.70 57.60 1a3n h MET 55 Cb 0.13 -0.04 0.00 0.00 -1.87 0.00 0.00 31.60 29.82 1a3n h MET 55 CO -0.01 0.46 -0.22 0.41 1.07 0.00 0.00 176.91 178.63 1a3n n GLY 56 N -0.79 -0.86 3.66 8.32 0.00 -0.30 -4.83 105.19 110.38 1a3n n GLY 56 Ca -0.00 -0.33 -0.42 0.00 0.00 0.00 0.00 46.02 45.27 1a3n n GLY 56 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 173.32 173.53 1a3n s ASN 57 N -2.58 6.74 0.44 1.61 3.84 -0.50 -4.91 114.94 119.59 1a3n s ASN 57 Ca 0.24 2.06 0.13 0.00 0.21 0.00 0.00 52.86 55.50 1a3n s ASN 57 Cb 0.19 -2.53 0.98 0.00 -0.55 0.00 0.00 41.25 39.34 1a3n s ASN 57 CO 0.53 -0.89 2.01 1.55 -2.79 0.00 0.00 177.10 177.51 1a3n h PRO 58 N 9.18 0.12 -0.15 0.43 0.13 -1.90 -0.99 132.00 138.82 1a3n h PRO 58 Ca -0.35 -0.02 -0.19 0.00 -0.87 0.00 0.00 66.00 64.56 1a3n h PRO 58 Cb 1.16 -0.02 0.00 0.00 0.13 0.00 0.00 31.00 32.27 1a3n h PRO 58 CO 0.96 0.22 -0.69 0.87 -0.23 0.00 0.00 178.00 179.13 1a3n h LYS 59 N 0.12 0.62 -0.09 0.86 1.57 -1.91 -0.30 116.57 117.44 1a3n h LYS 59 Ca 0.03 -0.47 -0.00 0.00 -1.87 0.00 0.00 60.65 58.33 1a3n h LYS 59 Cb 0.24 0.09 -0.00 0.00 0.08 0.00 0.00 32.23 32.63 1a3n h LYS 59 CO 0.01 1.09 0.04 0.28 -0.57 0.00 0.00 179.45 180.31 1a3n h VAL 60 N 0.44 1.10 -0.78 0.50 2.07 -1.79 -0.84 116.25 116.96 1a3n h VAL 60 Ca -0.03 -0.30 0.01 0.00 0.82 0.00 0.00 66.70 67.20 1a3n h VAL 60 Cb 1.28 1.15 -0.04 0.00 -1.52 0.00 0.00 31.29 32.16 1a3n h VAL 60 CO 0.13 0.09 0.51 0.11 0.02 0.00 0.00 177.57 178.44 1a3n h LYS 61 N 0.02 1.02 -0.59 1.57 1.57 -1.13 -0.15 116.57 118.88 1a3n h LYS 61 Ca 0.03 -0.06 -0.00 0.00 -1.87 0.00 0.00 60.65 58.74 1a3n h LYS 61 Cb 0.11 -0.23 -0.03 0.00 0.08 0.00 0.00 32.23 32.16 1a3n h LYS 61 CO -0.00 0.67 0.35 0.00 -0.57 0.00 0.00 179.45 179.90 1a3n h ALA 62 N 1.29 0.75 -0.23 3.86 0.00 -0.85 0.28 119.26 124.36 1a3n h ALA 62 Ca 0.29 -0.07 -0.10 0.00 0.00 0.00 0.00 54.91 55.02 1a3n h ALA 62 Cb -0.11 -0.24 -0.01 0.00 0.00 0.00 0.00 17.79 17.43 1a3n h ALA 62 CO -0.07 0.23 -0.28 1.25 0.00 0.00 0.00 179.25 180.38 1a3n h HIS 63 N 0.79 0.51 -0.57 0.00 -0.00 -0.76 -2.32 115.15 112.80 1a3n h HIS 63 Ca 0.21 -0.11 -0.03 0.00 -0.00 0.00 0.00 60.37 60.44 1a3n h HIS 63 Cb -0.01 -0.12 -0.03 0.00 -0.00 0.00 0.00 27.41 27.25 1a3n h HIS 63 CO -0.02 0.69 0.24 0.78 -0.00 0.00 0.00 177.93 179.63 1a3n h GLY 64 N 1.04 0.89 1.01 5.26 0.00 -0.24 -0.62 103.07 110.41 1a3n h GLY 64 Ca 0.05 -0.47 0.00 0.00 0.00 0.00 0.00 47.33 46.91 1a3n h GLY 64 CO 0.05 0.44 0.55 0.50 0.00 0.00 0.00 176.54 178.09 1a3n h LYS 65 N 0.77 1.18 0.00 4.80 1.57 -0.72 -0.40 116.57 123.77 1a3n h LYS 65 Ca 0.19 -0.09 -0.00 0.00 -1.87 0.00 0.00 60.65 58.88 1a3n h LYS 65 Cb 0.17 -0.25 0.00 0.00 0.08 0.00 0.00 32.23 32.22 1a3n h LYS 65 CO -0.02 0.81 -0.00 -0.22 -0.57 0.00 0.00 179.45 179.45 1a3n h LYS 66 N 1.20 -0.00 -0.13 3.15 3.64 -0.85 -1.22 116.57 122.36 1a3n h LYS 66 Ca 0.32 0.00 -0.01 0.00 -1.27 0.00 0.00 60.65 59.68 1a3n h LYS 66 Cb -0.08 0.00 -0.01 0.00 -0.41 0.00 0.00 32.23 31.73 1a3n h LYS 66 CO -0.06 0.25 0.03 0.28 -2.27 0.00 0.00 179.45 177.68 1a3n h VAL 67 N -0.26 1.21 0.00 2.00 2.07 -1.05 -2.70 116.25 117.51 1a3n h VAL 67 Ca -0.00 -0.66 -0.08 0.00 0.82 0.00 0.00 66.70 66.78 1a3n h VAL 67 Cb 0.26 1.40 -0.01 0.00 -1.52 0.00 0.00 31.29 31.42 1a3n h VAL 67 CO 0.00 0.19 -0.39 0.25 0.02 0.00 0.00 177.57 177.64 1a3n h LEU 68 N -0.00 0.00 -0.56 2.57 5.85 -1.15 -1.25 115.31 120.77 1a3n h LEU 68 Ca 0.04 0.00 -0.01 0.00 0.84 0.00 0.00 57.88 58.75 1a3n h LEU 68 Cb 0.28 0.00 -0.03 0.00 0.37 0.00 0.00 40.66 41.28 1a3n h LEU 68 CO 0.00 0.39 0.29 1.23 -0.34 0.00 0.00 178.44 180.02 1a3n h GLY 69 N 2.14 0.85 1.01 3.75 0.00 -1.17 0.87 103.07 110.51 1a3n h GLY 69 Ca -0.00 -0.40 -0.05 0.00 0.00 0.00 0.00 47.33 46.87 1a3n h GLY 69 CO 0.05 0.38 0.16 0.00 0.00 0.00 0.00 176.54 177.13 1a3n h ALA 70 N 1.13 0.76 -0.11 3.60 0.00 -1.14 -1.17 119.26 122.33 1a3n h ALA 70 Ca 0.20 -0.21 0.04 0.00 0.00 0.00 0.00 54.91 54.93 1a3n h ALA 70 Cb 0.07 -0.22 -0.04 0.00 0.00 0.00 0.00 17.79 17.60 1a3n h ALA 70 CO -0.03 0.45 -0.15 0.35 0.00 0.00 0.00 179.25 179.88 1a3n h PHE 71 N 0.83 -0.37 -0.15 0.00 3.57 -0.98 -1.38 116.94 118.45 1a3n h PHE 71 Ca 0.18 0.02 0.04 0.00 3.53 0.00 0.00 57.97 61.75 1a3n h PHE 71 Cb 0.32 0.18 -0.05 0.00 2.79 0.00 0.00 35.95 39.19 1a3n h PHE 71 CO 0.02 -0.21 -0.14 1.03 -2.23 0.00 0.00 178.31 176.78 1a3n h SER 72 N -0.19 -0.45 -0.50 0.41 0.87 -0.69 -1.49 113.55 111.51 1a3n h SER 72 Ca 0.09 0.09 0.01 0.00 -1.23 0.00 0.00 61.79 60.75 1a3n h SER 72 Cb 0.31 0.22 -0.03 0.00 -0.44 0.00 0.00 62.40 62.47 1a3n h SER 72 CO -0.23 -0.18 0.33 0.44 -0.53 0.00 0.00 176.83 176.66 1a3n h ASP 73 N -0.16 0.56 0.45 6.23 3.32 -1.02 -1.17 116.42 124.61 1a3n h ASP 73 Ca 0.10 -0.01 -0.01 0.00 0.02 0.00 0.00 57.03 57.13 1a3n h ASP 73 Cb 0.31 -0.14 -0.00 0.00 0.22 0.00 0.00 39.33 39.72 1a3n h ASP 73 CO -0.25 0.40 -0.04 1.23 -1.72 0.00 0.00 179.24 178.86 1a3n h GLY 74 N 0.65 0.00 1.81 2.75 0.00 -0.21 -2.52 103.07 105.56 1a3n h GLY 74 Ca 0.19 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.52 1a3n h GLY 74 CO -0.04 0.00 0.00 1.04 0.00 0.00 0.00 176.54 177.54 1a3n n LEU 75 N -3.26 0.00 -0.07 3.11 4.77 -0.44 -1.44 117.00 119.67 1a3n n LEU 75 Ca -0.01 0.41 0.13 0.00 -0.03 0.00 0.00 56.01 56.50 1a3n n LEU 75 Cb 0.20 -0.41 0.44 0.00 -2.33 0.00 0.00 43.42 41.32 1a3n n LEU 75 CO 0.25 -0.18 0.70 0.00 -1.33 0.00 0.00 177.39 176.83 1a3n n ALA 76 N -1.41 3.02 -2.42 -1.18 0.00 -0.95 -4.17 120.51 113.40 1a3n n ALA 76 Ca 0.06 -0.28 -0.19 0.00 0.00 0.00 0.00 53.44 53.02 1a3n n ALA 76 Cb 0.16 -1.25 0.02 0.00 0.00 0.00 0.00 19.45 18.38 1a3n n ALA 76 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 177.50 178.22 1a3n n HIS 77 N -1.23 2.55 0.27 0.00 8.25 -0.52 -4.87 115.22 119.66 1a3n n HIS 77 Ca 0.09 -2.66 0.13 0.00 -0.26 0.00 0.00 57.72 55.02 1a3n n HIS 77 Cb 0.32 -0.23 0.76 0.00 1.12 0.00 0.00 29.99 31.96 1a3n n HIS 77 CO 0.00 0.00 0.00 -0.07 0.64 0.00 0.00 176.34 176.91 1a3n h LEU 78 N 2.54 0.00 -1.03 2.41 3.38 -1.72 -0.23 115.31 120.65 1a3n h LEU 78 Ca 0.19 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.16 1a3n h LEU 78 Cb 1.20 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.95 1a3n h LEU 78 CO 0.68 0.09 0.00 0.47 0.09 0.00 0.00 178.44 179.77 1a3n n ASP 79 N -3.74 1.54 -2.72 -0.43 8.00 -1.26 -4.22 116.55 113.72 1a3n n ASP 79 Ca -0.02 -1.72 -0.08 0.00 0.71 0.00 0.00 54.79 53.67 1a3n n ASP 79 Cb 0.20 -0.11 0.08 0.00 -0.02 0.00 0.00 41.12 41.27 1a3n n ASP 79 CO 0.00 0.00 0.00 -3.20 -0.39 0.00 0.00 177.20 173.61 1a3n n ASN 80 N 0.25 -0.78 -0.19 -2.24 5.15 -0.12 -4.97 115.26 112.36 1a3n n ASN 80 Ca 0.15 -2.69 -0.10 0.00 -0.60 0.00 0.00 54.58 51.34 1a3n n ASN 80 Cb 0.30 0.55 0.01 0.00 -0.53 0.00 0.00 39.78 40.11 1a3n n ASN 80 CO 0.00 0.00 0.00 -0.07 1.40 0.00 0.00 177.26 178.59 1a3n h LEU 81 N 2.46 1.04 -0.23 1.20 3.38 -1.68 -0.50 115.31 120.98 1a3n h LEU 81 Ca -0.19 -0.34 0.02 0.00 0.09 0.00 0.00 57.88 57.47 1a3n h LEU 81 Cb 1.23 -0.28 -0.03 0.00 0.09 0.00 0.00 40.66 41.67 1a3n h LEU 81 CO 0.16 1.13 0.08 0.11 0.09 0.00 0.00 178.44 180.00 1a3n h LYS 82 N 0.92 0.18 -0.68 1.13 1.57 -1.90 -0.66 116.57 117.12 1a3n h LYS 82 Ca 0.15 -0.01 -0.02 0.00 -1.87 0.00 0.00 60.65 58.90 1a3n h LYS 82 Cb 0.65 -0.04 -0.03 0.00 0.08 0.00 0.00 32.23 32.89 1a3n h LYS 82 CO 0.04 0.12 0.35 0.78 -0.57 0.00 0.00 179.45 180.17 1a3n h GLY 83 N 0.18 1.04 1.65 3.86 0.00 -1.94 -0.83 103.07 107.04 1a3n h GLY 83 Ca 0.10 -0.50 -0.08 0.00 0.00 0.00 0.00 47.33 46.85 1a3n h GLY 83 CO -0.11 0.48 -0.19 -0.84 0.00 0.00 0.00 176.54 175.88 1a3n h THR 84 N 0.95 1.24 -0.47 4.70 2.02 -0.70 -3.17 112.91 117.48 1a3n h THR 84 Ca 0.24 -1.10 0.00 0.00 0.77 0.00 0.00 66.41 66.32 1a3n h THR 84 Cb 0.09 1.27 0.00 0.00 -1.74 0.00 0.00 68.15 67.76 1a3n h THR 84 CO -0.03 0.35 0.00 0.49 0.37 0.00 0.00 175.52 176.70 1a3n n PHE 85 N -4.17 0.62 0.04 3.16 3.72 -0.29 -4.72 117.46 115.82 1a3n n PHE 85 Ca -0.00 -0.40 -0.11 0.00 -0.05 0.00 0.00 57.45 56.89 1a3n n PHE 85 Cb 0.35 -0.01 -0.04 0.00 -0.94 0.00 0.00 39.48 38.84 1a3n n PHE 85 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 176.76 176.71 1a3n h ALA 86 N 3.40 -0.30 -0.26 4.37 0.00 -1.12 0.37 119.26 125.72 1a3n h ALA 86 Ca 0.00 0.01 -0.11 0.00 0.00 0.00 0.00 54.91 54.81 1a3n h ALA 86 Cb 0.86 0.45 -0.01 0.00 0.00 0.00 0.00 17.79 19.09 1a3n h ALA 86 CO 0.00 -0.74 -0.30 1.15 0.00 0.00 0.00 179.25 179.37 1a3n h THR 87 N -0.36 1.28 -0.08 0.00 2.02 -1.84 -1.14 112.91 112.78 1a3n h THR 87 Ca 0.07 -1.37 -0.11 0.00 0.77 0.00 0.00 66.41 65.78 1a3n h THR 87 Cb 0.47 1.41 -0.01 0.00 -1.74 0.00 0.00 68.15 68.27 1a3n h THR 87 CO -0.25 0.43 -0.44 -0.07 0.37 0.00 0.00 175.52 175.57 1a3n h LEU 88 N 0.45 0.19 0.09 2.58 3.38 -1.79 -1.49 115.31 118.72 1a3n h LEU 88 Ca 0.06 -0.08 -0.00 0.00 0.09 0.00 0.00 57.88 57.94 1a3n h LEU 88 Cb 0.75 -0.05 0.00 0.00 0.09 0.00 0.00 40.66 41.44 1a3n h LEU 88 CO 0.06 0.60 -0.04 -1.28 0.09 0.00 0.00 178.44 177.87 1a3n h SER 89 N 0.15 -0.10 -0.87 -0.43 0.87 0.53 -0.10 113.55 113.59 1a3n h SER 89 Ca 0.01 -0.13 0.01 0.00 -1.23 0.00 0.00 61.79 60.46 1a3n h SER 89 Cb 0.83 0.03 -0.04 0.00 -0.44 0.00 0.00 62.40 62.78 1a3n h SER 89 CO 0.06 0.06 0.58 -0.33 -0.53 0.00 0.00 176.83 176.68 1a3n h GLU 90 N -0.27 1.15 -0.21 2.24 5.08 -1.07 -1.85 114.58 119.66 1a3n h GLU 90 Ca -0.01 -0.07 -0.03 0.00 -1.00 0.00 0.00 59.36 58.25 1a3n h GLU 90 Cb 0.22 -0.26 -0.01 0.00 0.50 0.00 0.00 28.75 29.21 1a3n h GLU 90 CO 0.02 0.76 0.01 1.25 -1.00 0.00 0.00 179.01 180.05 1a3n h LEU 91 N 1.18 0.35 -1.78 1.33 5.85 -1.11 -0.71 115.31 120.41 1a3n h LEU 91 Ca 0.32 -0.29 -0.02 0.00 0.84 0.00 0.00 57.88 58.73 1a3n h LEU 91 Cb -0.13 -0.09 -0.00 0.00 0.37 0.00 0.00 40.66 40.80 1a3n h LEU 91 CO -0.07 0.55 -0.11 0.45 -0.34 0.00 0.00 178.44 178.92 1a3n h HIS 92 N 0.13 0.00 0.00 1.25 3.86 -0.65 -1.05 115.15 118.69 1a3n h HIS 92 Ca 0.06 -0.00 0.00 0.00 -1.16 0.00 0.00 60.37 59.27 1a3n h HIS 92 Cb 0.36 -0.00 0.00 0.00 1.06 0.00 0.00 27.41 28.83 1a3n h HIS 92 CO 0.03 0.11 -0.03 0.00 0.86 0.00 0.00 177.93 178.90 1a3n h ASP 94 N -0.94 0.77 0.00 0.00 3.32 -1.17 -3.19 116.42 115.22 1a3n h ASP 94 Ca 0.00 -0.33 -0.21 0.00 0.02 0.00 0.00 57.03 56.51 1a3n h ASP 94 Cb 0.03 -0.22 -0.04 0.00 0.22 0.00 0.00 39.33 39.33 1a3n h ASP 94 CO 0.00 1.06 -1.77 0.29 -1.72 0.00 0.00 179.24 177.10 1a3n n LYS 95 N -4.05 0.33 0.08 3.56 4.76 -0.48 -4.73 118.16 117.63 1a3n n LYS 95 Ca -0.01 0.08 0.12 0.00 -2.87 0.00 0.00 58.31 55.63 1a3n n LYS 95 Cb 0.51 -1.23 0.10 0.00 -1.84 0.00 0.00 35.03 32.57 1a3n n LYS 95 CO 0.00 0.00 0.00 -0.07 -1.37 0.00 0.00 177.40 175.96 1a3n h LEU 96 N -0.07 0.00 -1.22 -0.35 3.38 -1.43 -3.48 115.31 112.13 1a3n h LEU 96 Ca -0.31 -0.14 -0.43 0.00 0.09 0.00 0.00 57.88 57.09 1a3n h LEU 96 Cb 1.44 0.00 0.04 0.00 0.09 0.00 0.00 40.66 42.24 1a3n h LEU 96 CO -0.07 0.07 -0.76 1.41 0.09 0.00 0.00 178.44 179.18 1a3n n HIS 97 N -2.33 -2.31 -3.17 1.13 8.25 -0.35 -4.95 115.22 111.49 1a3n n HIS 97 Ca 0.02 0.92 -0.42 0.00 -0.26 0.00 0.00 57.72 57.98 1a3n n HIS 97 Cb 0.48 -4.40 -0.07 0.00 1.12 0.00 0.00 29.99 27.12 1a3n n HIS 97 CO 0.00 0.00 0.00 0.08 0.64 0.00 0.00 176.34 177.06 1a3n s VAL 98 N -3.41 4.94 0.12 1.59 1.01 -0.49 -5.02 120.40 119.14 1a3n s VAL 98 Ca 0.42 0.37 -0.34 0.00 0.00 0.00 0.00 61.98 62.43 1a3n s VAL 98 Cb -0.20 -4.05 -0.13 0.00 0.00 0.00 0.00 36.38 31.99 1a3n s VAL 98 CO 0.80 -0.33 1.63 -0.67 0.00 0.00 0.00 175.10 176.53 1a3n n ASP 99 N 5.95 3.17 0.26 3.32 -0.08 -1.26 -4.78 116.55 123.12 1a3n n ASP 99 Ca -0.03 1.06 0.17 0.00 -1.51 0.00 0.00 54.79 54.49 1a3n n ASP 99 Cb 0.48 -1.42 0.92 0.00 2.34 0.00 0.00 41.12 43.44 1a3n n ASP 99 CO 0.00 0.00 0.00 -0.65 0.12 0.00 0.00 177.20 176.67 1a3n h PRO 100 N 6.53 0.00 -0.48 -0.67 0.11 -1.96 -1.55 132.00 133.99 1a3n h PRO 100 Ca -0.46 0.00 0.09 0.00 0.11 0.00 0.00 66.00 65.75 1a3n h PRO 100 Cb 1.26 0.00 -0.03 0.00 0.11 0.00 0.00 31.00 32.34 1a3n h PRO 100 CO 0.90 0.00 0.33 1.49 -0.21 0.00 0.00 178.00 180.51 1a3n h GLU 101 N 0.00 0.25 -0.32 1.05 4.57 -1.98 -0.86 114.58 117.29 1a3n h GLU 101 Ca 0.00 -0.01 0.04 0.00 -1.18 0.00 0.00 59.36 58.21 1a3n h GLU 101 Cb 0.01 -0.06 -0.02 0.00 -0.16 0.00 0.00 28.75 28.53 1a3n h GLU 101 CO 0.00 0.16 0.21 -0.91 -1.18 0.00 0.00 179.01 177.30 1a3n h ASN 102 N 0.26 0.22 0.38 1.04 2.35 -1.64 -1.02 115.58 117.16 1a3n h ASN 102 Ca 0.22 -0.00 -0.10 0.00 -0.55 0.00 0.00 56.30 55.87 1a3n h ASN 102 Cb 0.54 -0.05 -0.01 0.00 0.05 0.00 0.00 38.32 38.85 1a3n h ASN 102 CO -0.04 0.15 -0.46 -0.26 -1.65 0.00 0.00 177.43 175.17 1a3n h PHE 103 N 0.25 0.12 0.02 1.19 0.04 -1.35 -0.48 116.94 116.74 1a3n h PHE 103 Ca 0.13 -0.03 -0.27 0.00 2.80 0.00 0.00 57.97 60.60 1a3n h PHE 103 Cb 0.22 -0.03 0.02 0.00 2.20 0.00 0.00 35.95 38.37 1a3n h PHE 103 CO -0.00 0.54 -1.07 0.00 -0.60 0.00 0.00 178.31 177.18 1a3n h ARG 104 N 0.08 0.65 -0.57 1.51 3.08 -1.20 -1.63 114.38 116.29 1a3n h ARG 104 Ca 0.00 -0.73 -0.07 0.00 0.07 0.00 0.00 59.98 59.26 1a3n h ARG 104 Cb 0.84 0.21 -0.02 0.00 0.08 0.00 0.00 29.97 31.08 1a3n h ARG 104 CO 0.06 1.31 0.09 -0.07 -1.07 0.00 0.00 179.97 180.29 1a3n h LEU 105 N 0.35 0.91 -0.83 3.04 3.38 -1.09 -0.42 115.31 120.65 1a3n h LEU 105 Ca -0.13 -0.26 -0.08 0.00 0.09 0.00 0.00 57.88 57.50 1a3n h LEU 105 Cb 1.72 -0.24 -0.02 0.00 0.09 0.00 0.00 40.66 42.21 1a3n h LEU 105 CO 0.21 0.94 0.03 0.25 0.09 0.00 0.00 178.44 179.96 1a3n h LEU 106 N 0.85 0.88 -1.07 1.67 5.85 -1.08 -0.34 115.31 122.06 1a3n h LEU 106 Ca 0.17 -0.21 -0.03 0.00 0.84 0.00 0.00 57.88 58.65 1a3n h LEU 106 Cb 0.42 -0.23 -0.03 0.00 0.37 0.00 0.00 40.66 41.18 1a3n h LEU 106 CO 0.01 0.92 0.29 1.23 -0.34 0.00 0.00 178.44 180.55 1a3n h GLY 107 N 1.00 1.02 0.99 3.75 0.00 -0.82 0.24 103.07 109.24 1a3n h GLY 107 Ca 0.17 -0.50 -0.07 0.00 0.00 0.00 0.00 47.33 46.92 1a3n h GLY 107 CO 0.02 0.48 0.00 3.43 0.00 0.00 0.00 176.54 180.47 1a3n h ASN 108 N 0.94 0.80 -0.59 0.19 2.35 -0.52 -1.49 115.58 117.26 1a3n h ASN 108 Ca 0.23 -0.31 -0.06 0.00 -0.55 0.00 0.00 56.30 55.61 1a3n h ASN 108 Cb 0.14 -0.22 -0.03 0.00 0.05 0.00 0.00 38.32 38.27 1a3n h ASN 108 CO -0.03 0.91 0.15 0.58 -1.65 0.00 0.00 177.43 177.40 1a3n h VAL 109 N 0.67 1.24 -0.58 2.81 2.07 -0.56 -2.39 116.25 119.51 1a3n h VAL 109 Ca 0.13 -0.89 0.00 0.00 0.82 0.00 0.00 66.70 66.76 1a3n h VAL 109 Cb 0.50 0.60 -0.03 0.00 -1.52 0.00 0.00 31.29 30.84 1a3n h VAL 109 CO 0.02 0.34 0.38 0.25 0.02 0.00 0.00 177.57 178.58 1a3n h LEU 110 N 0.93 0.68 -0.44 2.57 5.85 -0.23 0.28 115.31 124.94 1a3n h LEU 110 Ca 0.20 -0.03 0.00 0.00 0.84 0.00 0.00 57.88 58.89 1a3n h LEU 110 Cb 0.33 -0.17 -0.02 0.00 0.37 0.00 0.00 40.66 41.17 1a3n h LEU 110 CO -0.00 0.51 0.29 0.58 -0.34 0.00 0.00 178.44 179.47 1a3n h VAL 111 N 0.79 1.12 -0.99 1.05 2.07 -1.08 0.83 116.25 120.04 1a3n h VAL 111 Ca 0.21 -0.23 0.01 0.00 0.82 0.00 0.00 66.70 67.51 1a3n h VAL 111 Cb -0.07 0.48 -0.05 0.00 -1.52 0.00 0.00 31.29 30.13 1a3n h VAL 111 CO -0.04 0.12 0.65 0.00 0.02 0.00 0.00 177.57 178.31 1a3n h VAL 113 N 1.34 1.29 -0.68 0.00 2.07 -0.39 0.39 116.25 120.27 1a3n h VAL 113 Ca 0.36 -1.27 -0.03 0.00 0.82 0.00 0.00 66.70 66.57 1a3n h VAL 113 Cb -0.15 1.36 -0.03 0.00 -1.52 0.00 0.00 31.29 30.95 1a3n h VAL 113 CO -0.08 0.42 0.29 -0.07 0.02 0.00 0.00 177.57 178.15 1a3n h LEU 114 N 0.52 0.90 -0.29 2.57 3.38 -0.58 0.27 115.31 122.07 1a3n h LEU 114 Ca 0.08 -0.12 -0.01 0.00 0.09 0.00 0.00 57.88 57.92 1a3n h LEU 114 Cb 0.70 -0.23 -0.01 0.00 0.09 0.00 0.00 40.66 41.20 1a3n h LEU 114 CO 0.05 0.79 0.15 0.00 0.09 0.00 0.00 178.44 179.52 1a3n h ALA 115 N 1.34 0.38 -0.40 1.53 0.00 -0.76 0.17 119.26 121.52 1a3n h ALA 115 Ca 0.23 -0.09 -0.02 0.00 0.00 0.00 0.00 54.91 55.04 1a3n h ALA 115 Cb 0.16 -0.12 -0.02 0.00 0.00 0.00 0.00 17.79 17.82 1a3n h ALA 115 CO -0.02 -0.07 0.18 1.25 0.00 0.00 0.00 179.25 180.58 1a3n h HIS 116 N 0.35 0.59 -0.13 0.00 -0.00 -0.54 -0.15 115.15 115.27 1a3n h HIS 116 Ca 0.10 -0.04 -0.04 0.00 -0.00 0.00 0.00 60.37 60.40 1a3n h HIS 116 Cb 0.10 -0.18 -0.00 0.00 -0.00 0.00 0.00 27.41 27.32 1a3n h HIS 116 CO -0.02 0.51 -0.06 1.25 -0.00 0.00 0.00 177.93 179.61 1a3n h HIS 117 N 0.51 0.31 0.00 5.26 6.17 -0.28 -3.33 115.15 123.80 1a3n h HIS 117 Ca 0.14 -0.07 0.00 0.00 0.71 0.00 0.00 60.37 61.14 1a3n h HIS 117 Cb 0.15 -0.07 0.00 0.00 2.52 0.00 0.00 27.41 30.01 1a3n h HIS 117 CO -0.01 0.60 -0.76 1.19 0.71 0.00 0.00 177.93 179.66 1a3n n PHE 118 N -4.68 0.16 -2.40 5.26 3.72 0.58 -5.04 117.46 115.06 1a3n n PHE 118 Ca -0.06 0.05 0.00 0.00 -0.05 0.00 0.00 57.45 57.39 1a3n n PHE 118 Cb 0.28 -0.33 0.00 0.00 -0.94 0.00 0.00 39.48 38.49 1a3n n PHE 118 CO 0.00 0.00 0.00 0.41 -0.05 0.00 0.00 176.76 177.12 1a3n n GLY 119 N 1.43 3.29 0.33 1.37 0.00 -0.07 -2.23 105.19 109.32 1a3n n GLY 119 Ca 0.04 -0.23 0.18 0.00 0.00 0.00 0.00 46.02 46.01 1a3n n GLY 119 CO 0.00 0.00 0.00 0.07 0.00 0.00 0.00 173.32 173.39 1a3n h LYS 120 N 0.00 0.00 0.00 1.61 2.10 -1.96 -0.82 116.57 117.50 1a3n h LYS 120 Ca 0.00 0.00 -0.02 0.00 -2.00 0.00 0.00 60.65 58.63 1a3n h LYS 120 Cb 0.00 0.00 -0.00 0.00 -0.90 0.00 0.00 32.23 31.33 1a3n h LYS 120 CO 0.00 0.00 -0.11 1.49 -2.00 0.00 0.00 179.45 178.83 1a3n h GLU 121 N 0.00 0.00 -3.86 0.07 4.81 -1.84 -3.26 114.58 110.49 1a3n h GLU 121 Ca 0.04 0.00 -0.73 0.00 -0.13 0.00 0.00 59.36 58.54 1a3n h GLU 121 Cb 0.33 0.00 -0.09 0.00 0.63 0.00 0.00 28.75 29.62 1a3n h GLU 121 CO -0.00 0.11 2.60 0.34 -0.73 0.00 0.00 179.01 181.33 1a3n n PHE 122 N -3.86 3.35 -1.28 0.92 7.35 -0.31 -4.92 117.46 118.70 1a3n n PHE 122 Ca -0.02 -2.90 -0.29 0.00 -0.76 0.00 0.00 57.45 53.48 1a3n n PHE 122 Cb 0.21 -2.30 0.17 0.00 0.35 0.00 0.00 39.48 37.91 1a3n n PHE 122 CO 0.00 0.00 0.00 0.95 -0.76 0.00 0.00 176.76 176.95 1a3n s THR 123 N 2.01 1.99 0.15 -2.13 -4.23 -1.23 -4.67 115.64 107.53 1a3n s THR 123 Ca 0.44 0.00 -0.19 0.00 -1.18 0.00 0.00 61.69 60.76 1a3n s THR 123 Cb 0.11 -2.58 0.05 0.00 1.34 0.00 0.00 72.50 71.43 1a3n s THR 123 CO -0.04 0.00 1.67 -0.65 -0.54 0.00 0.00 174.62 175.06 1a3n h PRO 124 N -1.81 -0.04 -0.74 3.99 0.11 -1.93 0.15 132.00 131.74 1a3n h PRO 124 Ca -0.53 0.00 -0.03 0.00 0.11 0.00 0.00 66.00 65.54 1a3n h PRO 124 Cb 1.33 0.01 -0.03 0.00 0.11 0.00 0.00 31.00 32.42 1a3n h PRO 124 CO 0.59 -0.03 0.32 -1.35 -0.21 0.00 0.00 178.00 177.33 1a3n h PRO 125 N -0.04 1.07 -0.49 1.05 0.11 -1.99 -0.33 132.00 131.37 1a3n h PRO 125 Ca 0.16 -0.17 -0.06 0.00 0.11 0.00 0.00 66.00 66.04 1a3n h PRO 125 Cb 0.28 -0.19 -0.02 0.00 0.11 0.00 0.00 31.00 31.18 1a3n h PRO 125 CO -0.35 0.84 0.09 0.28 -0.21 0.00 0.00 178.00 178.65 1a3n h VAL 126 N 1.05 1.25 -0.23 3.15 2.07 -1.64 -2.06 116.25 119.84 1a3n h VAL 126 Ca 0.25 -0.91 0.02 0.00 0.82 0.00 0.00 66.70 66.87 1a3n h VAL 126 Cb 0.15 0.89 -0.02 0.00 -1.52 0.00 0.00 31.29 30.79 1a3n h VAL 126 CO -0.03 0.33 0.11 -0.61 0.02 0.00 0.00 177.57 177.39 1a3n h GLN 127 N 0.69 0.23 -0.63 1.57 4.15 -0.32 -0.60 115.11 120.19 1a3n h GLN 127 Ca 0.15 -0.01 0.09 0.00 0.77 0.00 0.00 58.65 59.65 1a3n h GLN 127 Cb 0.38 -0.05 -0.07 0.00 0.21 0.00 0.00 27.48 27.95 1a3n h GLN 127 CO 0.01 0.15 0.26 0.00 -1.93 0.00 0.00 178.83 177.32 1a3n h ALA 128 N 1.12 0.83 -0.05 3.38 0.00 -0.76 0.24 119.26 124.03 1a3n h ALA 128 Ca 0.09 0.08 0.02 0.00 0.00 0.00 0.00 54.91 55.10 1a3n h ALA 128 Cb 0.03 0.03 -0.02 0.00 0.00 0.00 0.00 17.79 17.83 1a3n h ALA 128 CO -0.07 -0.16 -0.04 0.00 0.00 0.00 0.00 179.25 178.98 1a3n h ALA 129 N 1.42 0.00 -0.47 0.00 0.00 -1.00 -2.31 119.26 116.90 1a3n h ALA 129 Ca 0.32 0.02 -0.05 0.00 0.00 0.00 0.00 54.91 55.20 1a3n h ALA 129 Cb 0.38 0.09 -0.02 0.00 0.00 0.00 0.00 17.79 18.24 1a3n h ALA 129 CO -0.30 -0.52 0.10 1.88 0.00 0.00 0.00 179.25 180.41 1a3n h TYR 130 N -0.05 0.74 -0.69 0.00 -1.99 0.02 -2.11 116.97 112.88 1a3n h TYR 130 Ca 0.04 -0.07 0.06 0.00 2.00 0.00 0.00 58.73 60.76 1a3n h TYR 130 Cb 0.10 -0.22 -0.06 0.00 2.00 0.00 0.00 36.73 38.56 1a3n h TYR 130 CO -0.14 0.64 0.39 1.96 -0.00 0.00 0.00 178.16 181.02 1a3n h GLN 131 N 0.70 0.70 -0.75 4.88 1.08 -0.32 0.19 115.11 121.59 1a3n h GLN 131 Ca 0.15 -0.04 0.00 0.00 -1.45 0.00 0.00 58.65 57.32 1a3n h GLN 131 Cb 0.29 -0.16 -0.04 0.00 -0.05 0.00 0.00 27.48 27.52 1a3n h GLN 131 CO 0.00 0.47 0.48 0.87 -0.95 0.00 0.00 178.83 179.70 1a3n h LYS 132 N 0.72 1.00 -0.21 1.46 1.57 -0.94 -0.49 116.57 119.68 1a3n h LYS 132 Ca 0.31 -0.07 -0.02 0.00 -1.87 0.00 0.00 60.65 59.00 1a3n h LYS 132 Cb 0.18 -0.22 -0.01 0.00 0.08 0.00 0.00 32.23 32.26 1a3n h LYS 132 CO -0.18 0.68 0.07 0.28 -0.57 0.00 0.00 179.45 179.73 1a3n h VAL 133 N 1.02 1.19 -0.08 0.50 2.07 -0.68 0.12 116.25 120.39 1a3n h VAL 133 Ca 0.27 -0.60 -0.12 0.00 0.82 0.00 0.00 66.70 67.07 1a3n h VAL 133 Cb -0.09 1.19 -0.01 0.00 -1.52 0.00 0.00 31.29 30.86 1a3n h VAL 133 CO -0.06 0.19 -0.50 -0.37 0.02 0.00 0.00 177.57 176.86 1a3n h VAL 134 N 0.17 1.35 -0.34 2.57 -1.51 -0.51 -0.59 116.25 117.39 1a3n h VAL 134 Ca 0.07 -1.73 -0.15 0.00 -1.23 0.00 0.00 66.70 63.65 1a3n h VAL 134 Cb 0.23 1.84 -0.01 0.00 -2.13 0.00 0.00 31.29 31.23 1a3n h VAL 134 CO -0.00 0.51 -0.40 0.00 -1.23 0.00 0.00 177.57 176.45 1a3n h ALA 135 N 1.32 0.64 -0.32 5.19 0.00 -0.98 -2.29 119.26 122.82 1a3n h ALA 135 Ca 0.01 -0.46 0.01 0.00 0.00 0.00 0.00 54.91 54.47 1a3n h ALA 135 Cb 0.94 -0.12 -0.02 0.00 0.00 0.00 0.00 17.79 18.60 1a3n h ALA 135 CO 0.08 0.67 0.20 0.78 0.00 0.00 0.00 179.25 180.98 1a3n h GLY 136 N 0.85 0.44 0.90 0.00 0.00 -0.37 -0.05 103.07 104.86 1a3n h GLY 136 Ca 0.05 -0.16 -0.02 0.00 0.00 0.00 0.00 47.33 47.20 1a3n h GLY 136 CO 0.09 0.16 0.09 -2.08 0.00 0.00 0.00 176.54 174.80 1a3n h VAL 137 N 0.42 1.20 -0.29 4.60 2.07 -1.10 -0.42 116.25 122.71 1a3n h VAL 137 Ca 0.12 -0.63 0.04 0.00 0.82 0.00 0.00 66.70 67.05 1a3n h VAL 137 Cb -0.04 1.07 -0.03 0.00 -1.52 0.00 0.00 31.29 30.76 1a3n h VAL 137 CO -0.03 0.21 0.08 0.00 0.02 0.00 0.00 177.57 177.85 1a3n h ALA 138 N 0.93 0.32 -0.56 1.67 0.00 -1.30 0.28 119.26 120.60 1a3n h ALA 138 Ca 0.09 0.04 -0.06 0.00 0.00 0.00 0.00 54.91 54.99 1a3n h ALA 138 Cb 0.23 0.04 -0.02 0.00 0.00 0.00 0.00 17.79 18.04 1a3n h ALA 138 CO -0.00 -0.32 0.10 -0.91 0.00 0.00 0.00 179.25 178.12 1a3n h ASN 139 N 0.21 0.84 -0.45 0.00 2.35 -0.89 -0.43 115.58 117.21 1a3n h ASN 139 Ca 0.13 -0.17 -0.11 0.00 -0.55 0.00 0.00 56.30 55.60 1a3n h ASN 139 Cb 0.12 -0.22 -0.01 0.00 0.05 0.00 0.00 38.32 38.26 1a3n h ASN 139 CO -0.15 0.84 -0.16 0.00 -1.65 0.00 0.00 177.43 176.30 1a3n h ALA 140 N 1.27 0.62 0.00 -0.83 0.00 -0.53 -1.50 119.26 118.30 1a3n h ALA 140 Ca 0.18 -0.36 -0.03 0.00 0.00 0.00 0.00 54.91 54.69 1a3n h ALA 140 Cb 0.35 -0.15 -0.00 0.00 0.00 0.00 0.00 17.79 17.98 1a3n h ALA 140 CO 0.01 0.56 -0.16 -0.07 0.00 0.00 0.00 179.25 179.58 1a3n h LEU 141 N 0.73 0.00 -0.10 0.00 3.38 -0.11 -2.76 115.31 116.45 1a3n h LEU 141 Ca 0.11 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.08 1a3n h LEU 141 Cb 0.72 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.47 1a3n h LEU 141 CO 0.05 0.16 -0.49 0.00 0.09 0.00 0.00 178.44 178.26 1a3n n ALA 142 N -2.20 3.54 0.23 1.53 0.00 -0.20 -4.38 120.51 119.02 1a3n n ALA 142 Ca -0.00 -0.38 0.06 0.00 0.00 0.00 0.00 53.44 53.13 1a3n n ALA 142 Cb 0.38 -1.10 0.53 0.00 0.00 0.00 0.00 19.45 19.26 1a3n n ALA 142 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 177.50 178.75 1a3n h HIS 143 N 0.24 0.00 -0.49 0.00 6.17 -0.97 -2.66 115.15 117.44 1a3n h HIS 143 Ca 0.00 0.00 0.00 0.00 0.71 0.00 0.00 60.37 61.08 1a3n h HIS 143 Cb 0.50 0.00 0.00 0.00 2.52 0.00 0.00 27.41 30.43 1a3n h HIS 143 CO 0.00 0.20 0.00 1.63 0.71 0.00 0.00 177.93 180.47 1a3n n LYS 144 N -4.13 2.24 -2.08 5.26 4.76 -1.26 -4.93 118.16 118.02 1a3n n LYS 144 Ca -0.02 -1.92 -0.36 0.00 -2.87 0.00 0.00 58.31 53.14 1a3n n LYS 144 Cb 0.27 -1.43 0.02 0.00 -1.84 0.00 0.00 35.03 32.05 1a3n n LYS 144 CO 0.00 0.00 0.00 0.71 -1.37 0.00 0.00 177.40 176.74 1a3n s TYR 145 N -1.35 2.47 0.00 2.13 1.51 -1.01 -4.73 117.35 116.38 1a3n s TYR 145 Ca 0.37 1.52 0.00 0.00 -1.01 0.00 0.00 57.07 57.95 1a3n s TYR 145 Cb 0.19 -3.42 0.00 0.00 -0.11 0.00 0.00 41.96 38.63 1a3n s TYR 145 CO 0.26 -2.02 0.00 -2.39 -1.11 0.00 0.00 175.55 170.29