#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 4.36 0.88 0.27 1.02 -1.26 -5.03 118.68 118.91 1a3n s LEU 3 Ca 0.00 2.36 -0.10 0.00 0.02 0.00 0.00 54.13 56.41 1a3n s LEU 3 Cb 0.00 -3.82 0.18 0.00 0.02 0.00 0.00 46.19 42.57 1a3n s LEU 3 CO 0.00 -0.45 1.21 0.42 0.02 0.00 0.00 176.35 177.55 1a3n s THR 4 N -1.29 2.03 0.18 5.49 -4.23 -1.26 -4.81 115.64 111.75 1a3n s THR 4 Ca 0.51 -0.24 0.01 0.00 -1.18 0.00 0.00 61.69 60.79 1a3n s THR 4 Cb -0.32 -2.79 -0.12 0.00 1.34 0.00 0.00 72.50 70.61 1a3n s THR 4 CO 0.41 0.00 1.42 -0.65 -0.54 0.00 0.00 174.62 175.27 1a3n h PRO 5 N -1.24 0.30 -0.59 3.99 0.11 -1.98 0.76 132.00 133.35 1a3n h PRO 5 Ca -0.41 -0.27 -0.04 0.00 0.11 0.00 0.00 66.00 65.39 1a3n h PRO 5 Cb 1.24 0.07 -0.03 0.00 0.11 0.00 0.00 31.00 32.39 1a3n h PRO 5 CO 0.37 0.94 0.21 0.93 -0.21 0.00 0.00 178.00 180.25 1a3n h GLU 6 N 0.19 0.90 0.04 1.05 3.07 -1.99 -1.39 114.58 116.45 1a3n h GLU 6 Ca -0.04 -0.18 -0.00 0.00 -0.50 0.00 0.00 59.36 58.64 1a3n h GLU 6 Cb 1.37 -0.14 0.00 0.00 -0.84 0.00 0.00 28.75 29.14 1a3n h GLU 6 CO 0.13 0.79 -0.02 0.93 -1.40 0.00 0.00 179.01 179.44 1a3n h GLU 7 N 0.83 -0.05 -0.64 2.33 5.08 -1.86 -0.41 114.58 119.87 1a3n h GLU 7 Ca 0.19 0.00 0.06 0.00 -1.00 0.00 0.00 59.36 58.62 1a3n h GLU 7 Cb 0.24 0.01 -0.06 0.00 0.50 0.00 0.00 28.75 29.45 1a3n h GLU 7 CO -0.01 0.15 0.34 0.87 -1.00 0.00 0.00 179.01 179.36 1a3n h LYS 8 N -0.24 0.60 -0.71 2.33 6.56 -0.78 -0.52 116.57 123.82 1a3n h LYS 8 Ca -0.00 -0.04 -0.06 0.00 -1.06 0.00 0.00 60.65 59.48 1a3n h LYS 8 Cb 0.22 -0.14 -0.03 0.00 -0.57 0.00 0.00 32.23 31.71 1a3n h LYS 8 CO 0.01 0.40 0.19 0.77 -2.06 0.00 0.00 179.45 178.76 1a3n h SER 9 N 0.62 1.05 -0.80 0.86 0.02 -1.08 -1.25 113.55 112.98 1a3n h SER 9 Ca 0.29 -0.21 -0.03 0.00 -0.84 0.00 0.00 61.79 60.99 1a3n h SER 9 Cb 0.21 -0.28 -0.04 0.00 0.14 0.00 0.00 62.40 62.44 1a3n h SER 9 CO -0.20 1.00 0.37 0.00 -1.14 0.00 0.00 176.83 176.86 1a3n h ALA 10 N 1.13 1.03 -0.05 3.77 0.00 -0.63 0.10 119.26 124.62 1a3n h ALA 10 Ca 0.23 -0.17 -0.01 0.00 0.00 0.00 0.00 54.91 54.96 1a3n h ALA 10 Cb 0.35 -0.32 -0.00 0.00 0.00 0.00 0.00 17.79 17.82 1a3n h ALA 10 CO -0.00 0.62 0.00 0.28 0.00 0.00 0.00 179.25 180.15 1a3n h VAL 11 N 1.14 1.24 -0.88 0.00 2.07 -0.78 -2.58 116.25 116.45 1a3n h VAL 11 Ca 0.27 -0.72 -0.01 0.00 0.82 0.00 0.00 66.70 67.06 1a3n h VAL 11 Cb 0.14 1.62 -0.04 0.00 -1.52 0.00 0.00 31.29 31.50 1a3n h VAL 11 CO -0.03 0.20 0.50 0.74 0.02 0.00 0.00 177.57 178.99 1a3n h THR 12 N -0.19 1.25 -0.28 2.57 2.02 -1.06 -1.38 112.91 115.84 1a3n h THR 12 Ca 0.01 -0.61 -0.04 0.00 0.77 0.00 0.00 66.41 66.55 1a3n h THR 12 Cb 0.31 0.05 -0.01 0.00 -1.74 0.00 0.00 68.15 66.76 1a3n h THR 12 CO 0.00 0.28 0.02 0.00 0.37 0.00 0.00 175.52 176.19 1a3n h ALA 13 N 1.27 0.38 -0.35 6.16 0.00 -0.97 -1.95 119.26 123.79 1a3n h ALA 13 Ca 0.31 -0.21 -0.14 0.00 0.00 0.00 0.00 54.91 54.88 1a3n h ALA 13 Cb 0.01 -0.10 -0.01 0.00 0.00 0.00 0.00 17.79 17.68 1a3n h ALA 13 CO -0.05 0.09 -0.34 1.25 0.00 0.00 0.00 179.25 180.20 1a3n h LEU 14 N 0.28 0.83 -1.86 0.00 5.85 -1.36 -2.90 115.31 116.15 1a3n h LEU 14 Ca 0.08 -0.35 -0.03 0.00 0.84 0.00 0.00 57.88 58.43 1a3n h LEU 14 Cb 0.38 -0.23 -0.00 0.00 0.37 0.00 0.00 40.66 41.18 1a3n h LEU 14 CO 0.01 1.09 -0.12 -0.25 -0.34 0.00 0.00 178.44 178.83 1a3n h TRP 15 N 0.66 0.00 0.00 1.25 2.91 -1.03 -1.79 115.95 117.96 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 0.88 0.00 0.00 0.00 -0.51 0.00 0.00 29.16 29.53 1a3n h TRP 15 CO 0.05 0.12 0.00 0.78 -1.03 0.00 0.00 178.44 178.36 1a3n h GLY 16 N 0.96 0.00 0.00 2.65 0.00 -1.14 -2.34 103.07 103.20 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 0.02 0.00 -0.65 0.28 0.00 0.00 0.00 176.54 176.19 1a3n n LYS 17 N -2.87 0.43 -2.87 4.80 5.02 -0.67 -4.95 118.16 117.05 1a3n n LYS 17 Ca -0.01 -0.33 -0.41 0.00 -2.02 0.00 0.00 58.31 55.54 1a3n n LYS 17 Cb 0.16 -1.49 -0.04 0.00 -0.02 0.00 0.00 35.03 33.63 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 -2.79 4.87 -0.63 -0.18 1.01 -0.88 -4.99 120.40 116.81 1a3n s VAL 18 Ca 0.14 1.68 -0.25 0.00 0.00 0.00 0.00 61.98 63.54 1a3n s VAL 18 Cb 0.17 -4.16 0.04 0.00 0.00 0.00 0.00 36.38 32.44 1a3n s VAL 18 CO 0.70 0.03 1.09 0.21 0.00 0.00 0.00 175.10 177.13 1a3n s ASN 19 N 1.13 6.28 0.24 3.32 3.84 -1.26 -4.90 114.94 123.60 1a3n s ASN 19 Ca 0.40 -0.41 -0.06 0.00 0.21 0.00 0.00 52.86 52.99 1a3n s ASN 19 Cb -0.17 -2.49 0.28 0.00 -0.55 0.00 0.00 41.25 38.32 1a3n s ASN 19 CO 0.13 -1.48 1.89 0.58 -2.79 0.00 0.00 177.10 175.43 1a3n h VAL 20 N 6.04 1.16 -0.23 -5.21 2.07 -1.94 0.10 116.25 118.23 1a3n h VAL 20 Ca -0.27 -0.39 0.00 0.00 0.82 0.00 0.00 66.70 66.86 1a3n h VAL 20 Cb 1.06 -0.09 -0.01 0.00 -1.52 0.00 0.00 31.29 30.73 1a3n h VAL 20 CO 1.18 0.21 0.15 0.44 0.02 0.00 0.00 177.57 179.56 1a3n h ASP 21 N 1.15 0.28 -0.16 0.57 3.32 -1.90 -0.10 116.42 119.58 1a3n h ASP 21 Ca 0.36 -0.03 -0.08 0.00 0.02 0.00 0.00 57.03 57.29 1a3n h ASP 21 Cb -0.01 -0.07 -0.00 0.00 0.22 0.00 0.00 39.33 39.47 1a3n h ASP 21 CO -0.12 0.23 -0.23 -0.33 -1.72 0.00 0.00 179.24 177.07 1a3n h GLU 22 N 0.30 0.44 -0.43 3.56 5.08 -1.87 -2.37 114.58 119.29 1a3n h GLU 22 Ca 0.08 -0.26 -0.07 0.00 -1.00 0.00 0.00 59.36 58.12 1a3n h GLU 22 Cb -0.00 0.02 -0.02 0.00 0.50 0.00 0.00 28.75 29.25 1a3n h GLU 22 CO -0.02 0.84 -0.00 0.28 -1.00 0.00 0.00 179.01 179.11 1a3n h VAL 23 N 0.07 1.23 -0.21 3.13 2.07 -1.00 -1.55 116.25 119.99 1a3n h VAL 23 Ca 0.02 -0.94 -0.01 0.00 0.82 0.00 0.00 66.70 66.59 1a3n h VAL 23 Cb 0.79 0.90 -0.01 0.00 -1.52 0.00 0.00 31.29 31.45 1a3n h VAL 23 CO 0.05 0.33 0.09 1.23 0.02 0.00 0.00 177.57 179.29 1a3n h GLY 24 N 0.94 0.34 0.87 2.17 0.00 -0.96 0.53 103.07 106.96 1a3n h GLY 24 Ca 0.13 -0.18 0.03 0.00 0.00 0.00 0.00 47.33 47.31 1a3n h GLY 24 CO 0.02 0.17 0.40 -1.33 0.00 0.00 0.00 176.54 175.80 1a3n h GLY 25 N 0.20 0.94 0.95 4.60 0.00 -1.18 -0.15 103.07 108.42 1a3n h GLY 25 Ca 0.07 -0.30 -0.08 0.00 0.00 0.00 0.00 47.33 47.02 1a3n h GLY 25 CO -0.01 0.26 -0.07 -2.09 0.00 0.00 0.00 176.54 174.62 1a3n h GLU 26 N 0.79 0.72 -0.20 4.80 4.57 -1.00 -0.98 114.58 123.28 1a3n h GLU 26 Ca 0.26 -0.27 -0.06 0.00 -1.18 0.00 0.00 59.36 58.12 1a3n h GLU 26 Cb 0.02 -0.04 -0.00 0.00 -0.16 0.00 0.00 28.75 28.56 1a3n h GLU 26 CO -0.11 0.86 -0.11 0.00 -1.18 0.00 0.00 179.01 178.48 1a3n h ALA 27 N 0.84 0.28 -0.55 2.92 0.00 -0.78 0.18 119.26 122.14 1a3n h ALA 27 Ca 0.10 -0.29 -0.06 0.00 0.00 0.00 0.00 54.91 54.65 1a3n h ALA 27 Cb 0.58 -0.07 -0.02 0.00 0.00 0.00 0.00 17.79 18.28 1a3n h ALA 27 CO 0.03 0.12 0.10 1.25 0.00 0.00 0.00 179.25 180.76 1a3n h LEU 28 N 0.11 0.87 -0.49 0.00 5.85 -1.04 -0.18 115.31 120.43 1a3n h LEU 28 Ca 0.04 -0.25 -0.00 0.00 0.84 0.00 0.00 57.88 58.51 1a3n h LEU 28 Cb 0.60 -0.23 -0.02 0.00 0.37 0.00 0.00 40.66 41.38 1a3n h LEU 28 CO 0.03 0.90 0.30 1.23 -0.34 0.00 0.00 178.44 180.56 1a3n h GLY 29 N 0.80 0.70 1.51 3.75 0.00 -1.05 -2.40 103.07 106.38 1a3n h GLY 29 Ca 0.17 -0.28 -0.04 0.00 0.00 0.00 0.00 47.33 47.18 1a3n h GLY 29 CO 0.01 0.28 0.09 3.21 0.00 0.00 0.00 176.54 180.13 1a3n h ARG 30 N 0.65 0.62 -0.69 4.80 3.08 -0.78 -1.17 114.38 120.90 1a3n h ARG 30 Ca 0.18 -0.11 0.04 0.00 0.07 0.00 0.00 59.98 60.15 1a3n h ARG 30 Cb -0.03 -0.10 -0.05 0.00 0.08 0.00 0.00 29.97 29.88 1a3n h ARG 30 CO -0.03 0.58 0.42 1.25 -1.07 0.00 0.00 179.97 181.11 1a3n h LEU 31 N 0.61 0.68 -1.02 3.04 5.85 -0.62 0.10 115.31 123.94 1a3n h LEU 31 Ca 0.14 0.01 -0.08 0.00 0.84 0.00 0.00 57.88 58.79 1a3n h LEU 31 Cb 0.25 -0.14 -0.01 0.00 0.37 0.00 0.00 40.66 41.13 1a3n h LEU 31 CO -0.00 0.46 -0.36 -0.07 -0.34 0.00 0.00 178.44 178.13 1a3n h LEU 32 N 0.81 0.00 0.00 2.25 4.07 -0.91 -0.73 115.31 120.79 1a3n h LEU 32 Ca 0.28 0.00 -0.03 0.00 0.08 0.00 0.00 57.88 58.21 1a3n h LEU 32 Cb 0.06 0.00 -0.00 0.00 1.08 0.00 0.00 40.66 41.79 1a3n h LEU 32 CO -0.12 0.36 -0.19 0.58 -1.08 0.00 0.00 178.44 177.99 1a3n h VAL 33 N 0.00 1.39 -0.38 1.22 2.07 -0.79 -3.28 116.25 116.48 1a3n h VAL 33 Ca -0.00 -2.11 -0.16 0.00 0.82 0.00 0.00 66.70 65.24 1a3n h VAL 33 Cb 0.85 2.70 -0.01 0.00 -1.52 0.00 0.00 31.29 33.31 1a3n h VAL 33 CO 0.05 0.47 -0.39 0.58 0.02 0.00 0.00 177.57 178.30 1a3n h VAL 34 N -1.00 1.27 -2.66 2.57 2.07 -0.85 -3.36 116.25 114.29 1a3n h VAL 34 Ca -0.05 -1.57 -0.61 0.00 0.82 0.00 0.00 66.70 65.30 1a3n h VAL 34 Cb 0.90 1.39 -0.41 0.00 -1.52 0.00 0.00 31.29 31.64 1a3n h VAL 34 CO -0.03 0.52 -0.65 -1.22 0.02 0.00 0.00 177.57 176.21 1a3n n TYR 35 N -4.05 2.74 0.27 1.57 4.01 -0.28 -4.98 117.16 116.43 1a3n n TYR 35 Ca -0.02 -4.12 0.16 0.00 -0.16 0.00 0.00 57.90 53.76 1a3n n TYR 35 Cb 0.55 -0.50 0.82 0.00 -0.31 0.00 0.00 39.34 39.90 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 4.93 0.00 0.00 -0.72 0.13 -1.72 -1.40 132.00 133.22 1a3n h PRO 36 Ca 0.17 0.00 -0.02 0.00 -0.87 0.00 0.00 66.00 65.28 1a3n h PRO 36 Cb 0.75 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 31.87 1a3n h PRO 36 CO 0.71 0.00 -0.11 0.11 -0.23 0.00 0.00 178.00 178.47 1a3n h TRP 37 N 0.00 0.00 0.00 1.56 0.09 -1.91 -1.02 115.95 114.67 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 0.12 0.00 0.00 0.00 0.08 0.00 0.00 29.16 29.36 1a3n h TRP 37 CO 0.00 0.11 0.00 1.79 0.09 0.00 0.00 178.44 180.43 1a3n h THR 38 N 0.00 0.00 0.00 0.12 1.35 -1.56 -2.27 112.91 110.54 1a3n h THR 38 Ca -0.00 -0.08 0.00 0.00 -0.55 0.00 0.00 66.41 65.78 1a3n h THR 38 Cb 0.32 0.79 0.00 0.00 -1.73 0.00 0.00 68.15 67.52 1a3n h THR 38 CO 0.01 0.00 0.00 1.56 -0.25 0.00 0.00 175.52 176.84 1a3n h GLN 39 N 0.00 0.00 -0.43 4.72 4.20 -1.39 -3.04 115.11 119.17 1a3n h GLN 39 Ca 0.00 0.00 0.13 0.00 0.06 0.00 0.00 58.65 58.84 1a3n h GLN 39 Cb 0.10 0.00 -0.02 0.00 0.30 0.00 0.00 27.48 27.86 1a3n h GLN 39 CO 0.00 0.00 0.46 0.07 -0.67 0.00 0.00 178.83 178.69 1a3n h ARG 40 N 0.00 0.00 -0.00 1.46 0.11 -1.63 -1.63 114.38 112.69 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 0.17 0.00 0.00 0.00 1.11 0.00 0.00 29.97 31.25 1a3n h ARG 40 CO 0.00 0.00 -0.39 1.19 0.10 0.00 0.00 179.97 180.87 1a3n n PHE 41 N -3.72 0.00 -2.05 4.08 3.72 -1.15 -4.37 117.46 113.97 1a3n n PHE 41 Ca 0.08 0.00 -0.13 0.00 -0.05 0.00 0.00 57.45 57.35 1a3n n PHE 41 Cb 0.65 -0.21 0.07 0.00 -0.94 0.00 0.00 39.48 39.04 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 -1.17 1.82 -0.16 1.38 3.72 -0.61 -4.86 117.46 117.57 1a3n n PHE 42 Ca 0.08 -1.97 0.07 0.00 -0.05 0.00 0.00 57.45 55.59 1a3n n PHE 42 Cb 0.34 -0.30 0.38 0.00 -0.94 0.00 0.00 39.48 38.96 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 1.91 0.67 -0.06 -1.08 4.39 -1.76 -2.48 114.58 116.18 1a3n h GLU 43 Ca 0.20 -0.04 0.00 0.00 0.34 0.00 0.00 59.36 59.86 1a3n h GLU 43 Cb 1.40 -0.15 0.00 0.00 -0.10 0.00 0.00 28.75 29.90 1a3n h GLU 43 CO 0.49 0.44 0.00 -1.13 -1.16 0.00 0.00 179.01 177.65 1a3n n SER 44 N -4.48 1.03 0.00 1.42 3.41 -1.26 -4.41 113.62 109.33 1a3n n SER 44 Ca 0.10 -1.46 0.15 0.00 -0.26 0.00 0.00 58.87 57.41 1a3n n SER 44 Cb 0.25 -0.03 0.90 0.00 -0.26 0.00 0.00 64.21 65.07 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 -0.15 0.00 -1.53 7.33 3.01 -0.93 -5.03 117.46 120.15 1a3n n PHE 45 Ca 0.18 0.00 0.00 0.00 1.01 0.00 0.00 57.45 58.64 1a3n n PHE 45 Cb 0.25 -0.04 0.00 0.00 -0.01 0.00 0.00 39.48 39.68 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 -0.12 3.63 1.37 0.00 -1.26 -4.65 105.19 105.14 1a3n n GLY 46 Ca 0.22 -1.54 -0.43 0.00 0.00 0.00 0.00 46.02 44.27 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 6.14 -0.09 1.61 2.15 -1.26 -4.83 116.67 116.39 1a3n s ASP 47 Ca 0.00 1.83 0.13 0.00 0.43 0.00 0.00 52.55 54.94 1a3n s ASP 47 Cb 0.00 -2.53 0.23 0.00 -0.30 0.00 0.00 42.92 40.33 1a3n s ASP 47 CO 0.00 -1.42 1.12 0.18 -0.17 0.00 0.00 175.17 174.88 1a3n n LEU 48 N 9.17 1.61 0.11 -1.34 4.77 -1.26 -4.17 117.00 125.89 1a3n n LEU 48 Ca 0.22 -2.51 0.02 0.00 -0.03 0.00 0.00 56.01 53.71 1a3n n LEU 48 Cb 0.45 -0.29 0.37 0.00 -2.33 0.00 0.00 43.42 41.62 1a3n n LEU 48 CO 0.66 0.65 0.87 0.77 -1.33 0.00 0.00 177.39 179.01 1a3n h SER 49 N 0.21 0.24 -5.40 -1.43 4.64 -1.91 -3.43 113.55 106.46 1a3n h SER 49 Ca -0.02 -0.05 -0.17 0.00 -0.47 0.00 0.00 61.79 61.07 1a3n h SER 49 Cb 1.18 -0.06 -0.15 0.00 -0.31 0.00 0.00 62.40 63.06 1a3n h SER 49 CO 0.01 0.42 -0.64 0.42 -0.87 0.00 0.00 176.83 176.17 1a3n s THR 50 N -4.69 0.11 0.19 2.95 -4.23 -1.26 -5.04 115.64 103.68 1a3n s THR 50 Ca -0.05 -1.88 -0.13 0.00 -1.18 0.00 0.00 61.69 58.45 1a3n s THR 50 Cb 0.15 -1.98 0.13 0.00 1.34 0.00 0.00 72.50 72.14 1a3n s THR 50 CO 0.74 -0.51 1.69 -0.65 -0.54 0.00 0.00 174.62 175.35 1a3n h PRO 51 N 2.88 0.16 -0.59 3.99 0.11 -1.98 0.76 132.00 137.32 1a3n h PRO 51 Ca -0.35 -0.01 -0.04 0.00 0.11 0.00 0.00 66.00 65.71 1a3n h PRO 51 Cb 1.19 -0.04 -0.03 0.00 0.11 0.00 0.00 31.00 32.24 1a3n h PRO 51 CO 0.59 0.10 0.21 -0.44 -0.21 0.00 0.00 178.00 178.25 1a3n h ASP 52 N 0.16 0.80 -0.25 -2.05 3.32 -1.98 0.66 116.42 117.09 1a3n h ASP 52 Ca 0.26 -0.12 -0.07 0.00 0.02 0.00 0.00 57.03 57.12 1a3n h ASP 52 Cb 0.38 -0.21 -0.01 0.00 0.22 0.00 0.00 39.33 39.72 1a3n h ASP 52 CO -0.39 0.74 -0.13 0.00 -1.72 0.00 0.00 179.24 177.73 1a3n h ALA 53 N 1.37 0.35 0.04 3.45 0.00 -1.57 -0.86 119.26 122.03 1a3n h ALA 53 Ca 0.20 -0.32 -0.00 0.00 0.00 0.00 0.00 54.91 54.79 1a3n h ALA 53 Cb 0.21 -0.08 0.00 0.00 0.00 0.00 0.00 17.79 17.92 1a3n h ALA 53 CO -0.01 0.22 -0.02 0.28 0.00 0.00 0.00 179.25 179.72 1a3n h VAL 54 N 0.24 0.98 -0.43 0.00 2.07 -0.45 -2.00 116.25 116.68 1a3n h VAL 54 Ca 0.05 -0.07 -0.03 0.00 0.82 0.00 0.00 66.70 67.47 1a3n h VAL 54 Cb 0.64 1.03 -0.02 0.00 -1.52 0.00 0.00 31.29 31.43 1a3n h VAL 54 CO 0.04 0.02 0.14 0.24 0.02 0.00 0.00 177.57 178.03 1a3n h MET 55 N -0.08 0.62 -0.01 1.57 2.07 -0.80 -2.47 114.93 115.82 1a3n h MET 55 Ca -0.01 -0.09 0.00 0.00 -2.07 0.00 0.00 59.70 57.53 1a3n h MET 55 Cb 0.07 -0.11 0.00 0.00 -1.87 0.00 0.00 31.60 29.69 1a3n h MET 55 CO 0.01 0.53 -0.10 0.41 1.07 0.00 0.00 176.91 178.83 1a3n n GLY 56 N -1.10 -0.14 3.66 8.32 0.00 -0.34 -4.84 105.19 110.75 1a3n n GLY 56 Ca 0.03 -0.45 -0.42 0.00 0.00 0.00 0.00 46.02 45.17 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 -2.19 6.55 0.29 1.61 3.84 -0.76 -4.88 114.94 119.40 1a3n s ASN 57 Ca 0.32 2.31 -0.00 0.00 0.21 0.00 0.00 52.86 55.69 1a3n s ASN 57 Cb 0.20 -2.53 0.49 0.00 -0.55 0.00 0.00 41.25 38.86 1a3n s ASN 57 CO 0.40 -1.02 1.92 1.55 -2.79 0.00 0.00 177.10 177.16 1a3n h PRO 58 N 10.10 1.05 -0.28 0.43 0.13 -1.90 0.21 132.00 141.74 1a3n h PRO 58 Ca -0.42 -0.06 -0.11 0.00 -0.87 0.00 0.00 66.00 64.54 1a3n h PRO 58 Cb 1.20 -0.24 -0.01 0.00 0.13 0.00 0.00 31.00 32.08 1a3n h PRO 58 CO 0.95 0.69 -0.28 0.87 -0.23 0.00 0.00 178.00 180.00 1a3n h LYS 59 N 1.08 0.56 -0.28 0.86 1.57 -1.90 0.67 116.57 119.13 1a3n h LYS 59 Ca 0.38 -0.23 -0.04 0.00 -1.87 0.00 0.00 60.65 58.89 1a3n h LYS 59 Cb 0.14 -0.02 -0.01 0.00 0.08 0.00 0.00 32.23 32.41 1a3n h LYS 59 CO -0.14 0.79 0.02 0.28 -0.57 0.00 0.00 179.45 179.83 1a3n h VAL 60 N 0.48 1.24 -0.69 0.50 2.07 -1.61 -0.57 116.25 117.68 1a3n h VAL 60 Ca 0.06 -0.86 -0.06 0.00 0.82 0.00 0.00 66.70 66.66 1a3n h VAL 60 Cb 0.74 1.27 -0.03 0.00 -1.52 0.00 0.00 31.29 31.75 1a3n h VAL 60 CO 0.06 0.28 0.20 0.11 0.02 0.00 0.00 177.57 178.23 1a3n h LYS 61 N 0.27 1.09 -0.30 1.57 1.57 -0.65 0.99 116.57 121.12 1a3n h LYS 61 Ca 0.08 -0.24 -0.03 0.00 -1.87 0.00 0.00 60.65 58.59 1a3n h LYS 61 Cb 0.38 -0.15 -0.01 0.00 0.08 0.00 0.00 32.23 32.53 1a3n h LYS 61 CO 0.01 0.95 0.07 0.00 -0.57 0.00 0.00 179.45 179.90 1a3n h ALA 62 N 1.09 0.39 -0.61 3.86 0.00 -0.72 -1.94 119.26 121.32 1a3n h ALA 62 Ca 0.22 -0.18 -0.06 0.00 0.00 0.00 0.00 54.91 54.89 1a3n h ALA 62 Cb 0.33 -0.11 -0.02 0.00 0.00 0.00 0.00 17.79 17.98 1a3n h ALA 62 CO -0.00 0.06 0.15 1.25 0.00 0.00 0.00 179.25 180.70 1a3n h HIS 63 N 0.31 1.03 -0.45 0.00 -0.00 -0.96 -2.21 115.15 112.87 1a3n h HIS 63 Ca 0.09 -0.12 0.06 0.00 -0.00 0.00 0.00 60.37 60.40 1a3n h HIS 63 Cb 0.30 -0.29 -0.06 0.00 -0.00 0.00 0.00 27.41 27.37 1a3n h HIS 63 CO 0.02 0.87 0.14 0.78 -0.00 0.00 0.00 177.93 179.73 1a3n h GLY 64 N 0.89 0.58 0.46 5.26 0.00 -0.57 0.17 103.07 109.87 1a3n h GLY 64 Ca 0.19 -0.07 0.08 0.00 0.00 0.00 0.00 47.33 47.53 1a3n h GLY 64 CO 0.00 -0.01 0.20 1.70 0.00 0.00 0.00 176.54 178.43 1a3n h LYS 65 N 0.30 0.36 -0.39 4.80 3.64 -1.10 -0.68 116.57 123.50 1a3n h LYS 65 Ca 0.22 -0.02 -0.06 0.00 -1.27 0.00 0.00 60.65 59.51 1a3n h LYS 65 Cb 0.24 -0.08 -0.01 0.00 -0.41 0.00 0.00 32.23 31.96 1a3n h LYS 65 CO -0.24 0.24 0.00 -0.22 -2.27 0.00 0.00 179.45 176.96 1a3n h LYS 66 N 0.37 0.70 0.16 1.90 3.64 -0.60 -0.18 116.57 122.55 1a3n h LYS 66 Ca 0.27 -0.22 -0.01 0.00 -1.27 0.00 0.00 60.65 59.42 1a3n h LYS 66 Cb 0.31 -0.06 0.00 0.00 -0.41 0.00 0.00 32.23 32.06 1a3n h LYS 66 CO -0.27 0.79 -0.08 0.28 -2.27 0.00 0.00 179.45 177.90 1a3n h VAL 67 N 0.52 0.92 0.00 2.00 2.07 -0.57 -2.08 116.25 119.11 1a3n h VAL 67 Ca 0.11 -0.32 -0.06 0.00 0.82 0.00 0.00 66.70 67.25 1a3n h VAL 67 Cb 0.47 1.11 -0.01 0.00 -1.52 0.00 0.00 31.29 31.35 1a3n h VAL 67 CO 0.02 0.08 -0.30 0.25 0.02 0.00 0.00 177.57 177.64 1a3n h LEU 68 N -0.36 0.00 -0.62 2.57 5.85 -1.15 -1.67 115.31 119.92 1a3n h LEU 68 Ca -0.02 0.00 -0.00 0.00 0.84 0.00 0.00 57.88 58.70 1a3n h LEU 68 Cb 0.29 0.00 -0.03 0.00 0.37 0.00 0.00 40.66 41.29 1a3n h LEU 68 CO 0.04 0.30 0.38 1.23 -0.34 0.00 0.00 178.44 180.05 1a3n h GLY 69 N 2.16 0.89 1.25 3.75 0.00 -0.84 0.20 103.07 110.47 1a3n h GLY 69 Ca -0.00 -0.36 -0.15 0.00 0.00 0.00 0.00 47.33 46.82 1a3n h GLY 69 CO 0.04 0.35 -0.36 0.00 0.00 0.00 0.00 176.54 176.57 1a3n h ALA 70 N 1.20 0.69 -0.40 3.60 0.00 -0.93 -0.82 119.26 122.59 1a3n h ALA 70 Ca 0.22 -0.44 0.04 0.00 0.00 0.00 0.00 54.91 54.73 1a3n h ALA 70 Cb -0.04 -0.12 -0.04 0.00 0.00 0.00 0.00 17.79 17.58 1a3n h ALA 70 CO -0.04 0.67 0.17 0.35 0.00 0.00 0.00 179.25 180.40 1a3n h PHE 71 N 0.68 0.31 -0.48 0.00 3.04 -0.99 -1.85 116.94 117.66 1a3n h PHE 71 Ca 0.06 0.02 0.01 0.00 3.98 0.00 0.00 57.97 62.04 1a3n h PHE 71 Cb 0.92 -0.08 -0.02 0.00 2.56 0.00 0.00 35.95 39.33 1a3n h PHE 71 CO 0.05 0.15 0.31 1.03 -2.02 0.00 0.00 178.31 177.83 1a3n h SER 72 N 0.36 0.54 -0.66 0.41 0.87 -0.36 -1.55 113.55 113.17 1a3n h SER 72 Ca 0.18 -0.01 -0.00 0.00 -1.23 0.00 0.00 61.79 60.72 1a3n h SER 72 Cb 0.13 -0.13 -0.03 0.00 -0.44 0.00 0.00 62.40 61.92 1a3n h SER 72 CO -0.16 0.39 0.41 0.44 -0.53 0.00 0.00 176.83 177.38 1a3n h ASP 73 N 0.64 0.79 0.47 6.23 3.32 -0.90 -1.17 116.42 125.80 1a3n h ASP 73 Ca 0.17 -0.04 0.00 0.00 0.02 0.00 0.00 57.03 57.19 1a3n h ASP 73 Cb -0.07 -0.20 0.00 0.00 0.22 0.00 0.00 39.33 39.28 1a3n h ASP 73 CO -0.04 0.60 0.00 1.23 -1.72 0.00 0.00 179.24 179.31 1a3n h GLY 74 N 0.94 0.00 2.00 2.75 0.00 -0.43 -2.45 103.07 105.87 1a3n h GLY 74 Ca 0.24 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.57 1a3n h GLY 74 CO -0.05 0.00 0.00 1.41 0.00 0.00 0.00 176.54 177.90 1a3n h LEU 75 N 0.00 0.00 -0.20 3.11 3.38 -0.93 -1.70 115.31 118.96 1a3n h LEU 75 Ca 0.00 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.97 1a3n h LEU 75 Cb 0.23 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.98 1a3n h LEU 75 CO 0.00 0.00 -0.11 0.00 0.09 0.00 0.00 178.44 178.42 1a3n n ALA 76 N -1.89 2.76 -2.55 1.53 0.00 -0.92 -4.12 120.51 115.31 1a3n n ALA 76 Ca 0.01 -0.26 -0.12 0.00 0.00 0.00 0.00 53.44 53.07 1a3n n ALA 76 Cb 0.24 -1.34 0.03 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 -1.01 1.93 0.32 0.00 8.25 -0.64 -4.93 115.22 119.14 1a3n n HIS 77 Ca 0.14 -2.52 0.21 0.00 -0.26 0.00 0.00 57.72 55.29 1a3n n HIS 77 Cb 0.28 -0.27 1.08 0.00 1.12 0.00 0.00 29.99 32.20 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 2.62 0.00 -0.25 2.41 3.38 -1.71 -0.74 115.31 121.02 1a3n h LEU 78 Ca 0.06 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.03 1a3n h LEU 78 Cb 1.24 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.99 1a3n h LEU 78 CO 0.51 0.00 -0.23 0.47 0.09 0.00 0.00 178.44 179.28 1a3n n ASP 79 N -3.13 0.62 -2.69 -0.43 8.00 -1.26 -4.29 116.55 113.38 1a3n n ASP 79 Ca -0.02 -0.51 -0.07 0.00 0.71 0.00 0.00 54.79 54.89 1a3n n ASP 79 Cb 0.13 0.03 0.04 0.00 -0.02 0.00 0.00 41.12 41.29 1a3n n ASP 79 CO 0.00 0.00 0.00 0.59 -0.39 0.00 0.00 177.20 177.40 1a3n n ASN 80 N -1.02 1.88 -0.31 -2.24 4.13 -0.29 -4.93 115.26 112.47 1a3n n ASN 80 Ca 0.11 -2.54 -0.03 0.00 1.68 0.00 0.00 54.58 53.80 1a3n n ASN 80 Cb 0.32 -0.50 0.12 0.00 -1.54 0.00 0.00 39.78 38.18 1a3n n ASN 80 CO 0.00 0.00 0.00 -0.07 0.28 0.00 0.00 177.26 177.47 1a3n h LEU 81 N 2.77 1.08 -0.28 3.41 3.38 -1.72 -0.63 115.31 123.32 1a3n h LEU 81 Ca -0.07 -0.08 0.05 0.00 0.09 0.00 0.00 57.88 57.87 1a3n h LEU 81 Cb 1.22 -0.27 -0.05 0.00 0.09 0.00 0.00 40.66 41.65 1a3n h LEU 81 CO 0.40 0.85 -0.01 0.11 0.09 0.00 0.00 178.44 179.89 1a3n h LYS 82 N 1.22 0.07 -0.17 1.13 1.57 -1.89 -1.27 116.57 117.23 1a3n h LYS 82 Ca 0.31 -0.00 -0.12 0.00 -1.87 0.00 0.00 60.65 58.97 1a3n h LYS 82 Cb 0.00 -0.02 -0.01 0.00 0.08 0.00 0.00 32.23 32.28 1a3n h LYS 82 CO -0.05 0.05 -0.41 0.78 -0.57 0.00 0.00 179.45 179.24 1a3n h GLY 83 N 0.08 0.42 1.14 3.86 0.00 -1.89 -2.39 103.07 104.29 1a3n h GLY 83 Ca 0.14 -0.41 -0.08 0.00 0.00 0.00 0.00 47.33 46.98 1a3n h GLY 83 CO -0.23 0.37 0.09 -0.84 0.00 0.00 0.00 176.54 175.92 1a3n h THR 84 N 0.32 1.26 -0.63 4.70 2.02 -0.65 -3.17 112.91 116.76 1a3n h THR 84 Ca 0.03 -1.03 0.00 0.00 0.77 0.00 0.00 66.41 66.18 1a3n h THR 84 Cb 0.86 0.68 0.00 0.00 -1.74 0.00 0.00 68.15 67.95 1a3n h THR 84 CO 0.07 0.38 0.00 0.49 0.37 0.00 0.00 175.52 176.84 1a3n n PHE 85 N -4.21 1.10 -0.04 3.16 3.72 -0.52 -4.62 117.46 116.05 1a3n n PHE 85 Ca 0.04 -0.56 -0.09 0.00 -0.05 0.00 0.00 57.45 56.79 1a3n n PHE 85 Cb 0.29 -0.11 -0.03 0.00 -0.94 0.00 0.00 39.48 38.69 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 3.79 0.20 -0.39 4.37 0.00 -1.40 0.18 119.26 126.00 1a3n h ALA 86 Ca 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 54.91 54.92 1a3n h ALA 86 Cb 1.15 0.01 -0.02 0.00 0.00 0.00 0.00 17.79 18.93 1a3n h ALA 86 CO 0.10 -0.37 0.20 1.15 0.00 0.00 0.00 179.25 180.33 1a3n h THR 87 N 0.15 1.16 -0.03 0.00 2.02 -1.83 -1.40 112.91 112.99 1a3n h THR 87 Ca 0.08 -0.45 -0.09 0.00 0.77 0.00 0.00 66.41 66.73 1a3n h THR 87 Cb 0.05 0.74 -0.01 0.00 -1.74 0.00 0.00 68.15 67.19 1a3n h THR 87 CO -0.08 0.17 -0.39 -0.07 0.37 0.00 0.00 175.52 175.52 1a3n h LEU 88 N 0.50 0.05 0.02 2.58 3.38 -1.81 -2.28 115.31 117.75 1a3n h LEU 88 Ca 0.14 -0.02 -0.00 0.00 0.09 0.00 0.00 57.88 58.09 1a3n h LEU 88 Cb 0.09 -0.01 0.00 0.00 0.09 0.00 0.00 40.66 40.83 1a3n h LEU 88 CO -0.02 0.44 -0.01 -1.28 0.09 0.00 0.00 178.44 177.66 1a3n h SER 89 N 0.05 -0.02 -0.96 -0.43 0.87 -0.05 -0.84 113.55 112.17 1a3n h SER 89 Ca 0.00 -0.16 0.06 0.00 -1.23 0.00 0.00 61.79 60.46 1a3n h SER 89 Cb 0.71 0.01 -0.06 0.00 -0.44 0.00 0.00 62.40 62.61 1a3n h SER 89 CO 0.05 0.15 0.61 -0.33 -0.53 0.00 0.00 176.83 176.79 1a3n h GLU 90 N -0.20 1.10 -0.04 2.24 5.08 -1.12 -0.96 114.58 120.69 1a3n h GLU 90 Ca -0.00 -0.07 0.00 0.00 -1.00 0.00 0.00 59.36 58.29 1a3n h GLU 90 Cb 0.19 -0.25 -0.00 0.00 0.50 0.00 0.00 28.75 29.18 1a3n h GLU 90 CO 0.00 0.73 0.02 1.25 -1.00 0.00 0.00 179.01 180.01 1a3n h LEU 91 N 1.14 0.03 -1.42 1.33 5.85 -1.20 0.19 115.31 121.22 1a3n h LEU 91 Ca 0.41 0.00 -0.04 0.00 0.84 0.00 0.00 57.88 59.09 1a3n h LEU 91 Cb 0.13 -0.00 -0.01 0.00 0.37 0.00 0.00 40.66 41.14 1a3n h LEU 91 CO -0.16 0.02 -0.05 0.45 -0.34 0.00 0.00 178.44 178.37 1a3n h HIS 92 N 0.04 0.33 0.04 1.25 3.86 -0.70 -0.48 115.15 119.49 1a3n h HIS 92 Ca 0.02 -0.03 -0.00 0.00 -1.16 0.00 0.00 60.37 59.20 1a3n h HIS 92 Cb 0.00 -0.10 0.00 0.00 1.06 0.00 0.00 27.41 28.37 1a3n h HIS 92 CO -0.08 0.38 -0.02 0.00 0.86 0.00 0.00 177.93 179.07 1a3n h ASP 94 N -0.55 0.54 0.00 0.00 3.32 -0.69 -3.15 116.42 115.89 1a3n h ASP 94 Ca -0.01 -0.22 -0.22 0.00 0.02 0.00 0.00 57.03 56.60 1a3n h ASP 94 Cb 0.04 -0.15 -0.04 0.00 0.22 0.00 0.00 39.33 39.40 1a3n h ASP 94 CO 0.01 0.85 -1.85 0.29 -1.72 0.00 0.00 179.24 176.81 1a3n n LYS 95 N -4.06 0.53 0.04 3.56 4.76 -0.38 -4.71 118.16 117.90 1a3n n LYS 95 Ca -0.01 0.08 0.11 0.00 -2.87 0.00 0.00 58.31 55.62 1a3n n LYS 95 Cb 0.48 -1.30 0.06 0.00 -1.84 0.00 0.00 35.03 32.43 1a3n n LYS 95 CO 0.00 0.00 0.00 1.28 -1.37 0.00 0.00 177.40 177.31 1a3n n LEU 96 N -2.90 0.64 -3.79 -0.35 4.77 -0.33 -4.98 117.00 110.06 1a3n n LEU 96 Ca -0.26 0.09 -0.23 0.00 -0.03 0.00 0.00 56.01 55.58 1a3n n LEU 96 Cb 0.79 -0.12 0.02 0.00 -2.33 0.00 0.00 43.42 41.78 1a3n n LEU 96 CO 0.16 -0.01 -0.09 1.41 -1.33 0.00 0.00 177.39 177.53 1a3n n HIS 97 N -2.08 -1.88 -3.49 -1.77 8.25 -0.51 -4.96 115.22 108.77 1a3n n HIS 97 Ca 0.02 0.82 -0.38 0.00 -0.26 0.00 0.00 57.72 57.92 1a3n n HIS 97 Cb 0.45 -4.18 -0.10 0.00 1.12 0.00 0.00 29.99 27.29 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 -3.70 5.24 0.19 1.59 1.01 -0.09 -5.03 120.40 119.60 1a3n s VAL 98 Ca 0.08 0.40 -0.32 0.00 0.00 0.00 0.00 61.98 62.13 1a3n s VAL 98 Cb -0.04 -3.62 -0.12 0.00 0.00 0.00 0.00 36.38 32.60 1a3n s VAL 98 CO 0.83 0.21 1.73 -0.67 0.00 0.00 0.00 175.10 177.21 1a3n n ASP 99 N 5.10 3.91 0.32 3.32 -0.08 -1.26 -4.75 116.55 123.11 1a3n n ASP 99 Ca -0.11 1.05 0.19 0.00 -1.51 0.00 0.00 54.79 54.41 1a3n n ASP 99 Cb 0.51 -1.55 1.04 0.00 2.34 0.00 0.00 41.12 43.46 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 7.00 0.00 -0.29 -0.67 0.11 -1.96 -1.81 132.00 134.38 1a3n h PRO 100 Ca -0.44 0.00 0.06 0.00 0.11 0.00 0.00 66.00 65.74 1a3n h PRO 100 Cb 1.21 0.00 -0.01 0.00 0.11 0.00 0.00 31.00 32.31 1a3n h PRO 100 CO 0.95 0.00 0.20 1.49 -0.21 0.00 0.00 178.00 180.43 1a3n h GLU 101 N 0.00 0.10 -0.58 1.05 4.57 -1.98 -0.88 114.58 116.86 1a3n h GLU 101 Ca 0.00 -0.01 0.05 0.00 -1.18 0.00 0.00 59.36 58.22 1a3n h GLU 101 Cb 0.22 -0.02 -0.03 0.00 -0.16 0.00 0.00 28.75 28.75 1a3n h GLU 101 CO 0.00 0.07 0.38 -0.91 -1.18 0.00 0.00 179.01 177.37 1a3n h ASN 102 N 0.10 0.53 -0.17 1.04 2.35 -1.69 -1.32 115.58 116.42 1a3n h ASN 102 Ca 0.13 -0.00 -0.08 0.00 -0.55 0.00 0.00 56.30 55.80 1a3n h ASN 102 Cb 0.40 -0.12 -0.02 0.00 0.05 0.00 0.00 38.32 38.63 1a3n h ASN 102 CO -0.01 0.35 -0.13 -0.26 -1.65 0.00 0.00 177.43 175.73 1a3n h PHE 103 N 0.61 0.60 -0.19 1.19 0.04 -1.35 -0.11 116.94 117.72 1a3n h PHE 103 Ca 0.24 -0.10 -0.09 0.00 2.80 0.00 0.00 57.97 60.83 1a3n h PHE 103 Cb 0.20 -0.16 -0.00 0.00 2.20 0.00 0.00 35.95 38.19 1a3n h PHE 103 CO -0.00 0.66 -0.23 0.00 -0.60 0.00 0.00 178.31 178.14 1a3n h ARG 104 N 0.51 0.50 -0.68 1.51 3.08 -1.27 -1.61 114.38 116.42 1a3n h ARG 104 Ca 0.09 -0.27 0.00 0.00 0.07 0.00 0.00 59.98 59.87 1a3n h ARG 104 Cb 0.52 0.02 -0.03 0.00 0.08 0.00 0.00 29.97 30.55 1a3n h ARG 104 CO 0.03 0.86 0.43 -0.07 -1.07 0.00 0.00 179.97 180.15 1a3n h LEU 105 N 0.16 0.80 -0.80 3.04 3.38 -1.16 -1.88 115.31 118.85 1a3n h LEU 105 Ca 0.03 -0.04 -0.03 0.00 0.09 0.00 0.00 57.88 57.92 1a3n h LEU 105 Cb 0.78 -0.20 -0.04 0.00 0.09 0.00 0.00 40.66 41.30 1a3n h LEU 105 CO 0.05 0.61 0.37 0.25 0.09 0.00 0.00 178.44 179.81 1a3n h LEU 106 N 0.93 1.06 -0.34 1.67 5.85 -0.93 -1.99 115.31 121.56 1a3n h LEU 106 Ca 0.25 -0.14 0.04 0.00 0.84 0.00 0.00 57.88 58.87 1a3n h LEU 106 Cb -0.07 -0.27 -0.04 0.00 0.37 0.00 0.00 40.66 40.65 1a3n h LEU 106 CO -0.05 0.91 0.10 1.23 -0.34 0.00 0.00 178.44 180.29 1a3n h GLY 107 N 1.14 0.41 1.04 3.75 0.00 -0.85 0.13 103.07 108.69 1a3n h GLY 107 Ca 0.27 -0.05 -0.06 0.00 0.00 0.00 0.00 47.33 47.50 1a3n h GLY 107 CO -0.03 0.01 0.20 3.43 0.00 0.00 0.00 176.54 180.15 1a3n h ASN 108 N 0.23 1.01 -0.62 0.19 2.35 -1.06 -1.20 115.58 116.48 1a3n h ASN 108 Ca 0.15 -0.21 -0.09 0.00 -0.55 0.00 0.00 56.30 55.60 1a3n h ASN 108 Cb 0.15 -0.27 -0.02 0.00 0.05 0.00 0.00 38.32 38.23 1a3n h ASN 108 CO -0.18 0.96 0.02 0.58 -1.65 0.00 0.00 177.43 177.17 1a3n h VAL 109 N 1.01 1.27 -0.60 2.81 2.07 -1.03 -1.40 116.25 120.38 1a3n h VAL 109 Ca 0.22 -1.13 -0.04 0.00 0.82 0.00 0.00 66.70 66.57 1a3n h VAL 109 Cb 0.32 0.75 -0.03 0.00 -1.52 0.00 0.00 31.29 30.81 1a3n h VAL 109 CO -0.00 0.42 0.21 0.25 0.02 0.00 0.00 177.57 178.46 1a3n h LEU 110 N 1.00 0.82 -0.48 2.57 5.85 -0.44 0.11 115.31 124.74 1a3n h LEU 110 Ca 0.18 -0.12 -0.06 0.00 0.84 0.00 0.00 57.88 58.72 1a3n h LEU 110 Cb 0.54 -0.21 -0.02 0.00 0.37 0.00 0.00 40.66 41.33 1a3n h LEU 110 CO 0.03 0.76 0.08 0.58 -0.34 0.00 0.00 178.44 179.54 1a3n h VAL 111 N 0.87 1.25 -0.76 1.05 2.07 -0.82 -1.25 116.25 118.66 1a3n h VAL 111 Ca 0.20 -0.92 -0.03 0.00 0.82 0.00 0.00 66.70 66.77 1a3n h VAL 111 Cb 0.22 0.92 -0.04 0.00 -1.52 0.00 0.00 31.29 30.88 1a3n h VAL 111 CO -0.01 0.33 0.36 0.00 0.02 0.00 0.00 177.57 178.27 1a3n h VAL 113 N 1.07 1.25 -0.42 0.00 2.07 -0.28 0.19 116.25 120.14 1a3n h VAL 113 Ca 0.26 -0.97 -0.01 0.00 0.82 0.00 0.00 66.70 66.80 1a3n h VAL 113 Cb 0.11 0.95 -0.02 0.00 -1.52 0.00 0.00 31.29 30.81 1a3n h VAL 113 CO -0.03 0.34 0.21 -0.07 0.02 0.00 0.00 177.57 178.04 1a3n h LEU 114 N 0.68 0.53 -0.57 2.57 3.38 -1.06 0.18 115.31 121.02 1a3n h LEU 114 Ca 0.14 -0.11 -0.01 0.00 0.09 0.00 0.00 57.88 57.99 1a3n h LEU 114 Cb 0.43 -0.14 -0.03 0.00 0.09 0.00 0.00 40.66 41.02 1a3n h LEU 114 CO 0.01 0.49 0.31 0.00 0.09 0.00 0.00 178.44 179.35 1a3n h ALA 115 N 1.06 0.73 -0.45 1.53 0.00 -0.76 -0.08 119.26 121.30 1a3n h ALA 115 Ca 0.14 -0.10 -0.03 0.00 0.00 0.00 0.00 54.91 54.93 1a3n h ALA 115 Cb 0.09 -0.23 -0.02 0.00 0.00 0.00 0.00 17.79 17.63 1a3n h ALA 115 CO -0.02 0.25 0.17 1.25 0.00 0.00 0.00 179.25 180.90 1a3n h HIS 116 N 0.77 0.69 -0.21 0.00 -0.00 -0.60 -0.55 115.15 115.24 1a3n h HIS 116 Ca 0.20 -0.06 -0.09 0.00 -0.00 0.00 0.00 60.37 60.42 1a3n h HIS 116 Cb 0.05 -0.20 -0.00 0.00 -0.00 0.00 0.00 27.41 27.25 1a3n h HIS 116 CO -0.01 0.60 -0.23 1.25 -0.00 0.00 0.00 177.93 179.54 1a3n h HIS 117 N 0.58 0.64 0.00 5.26 6.17 -0.54 -3.34 115.15 123.92 1a3n h HIS 117 Ca 0.15 -0.20 0.00 0.00 0.71 0.00 0.00 60.37 61.03 1a3n h HIS 117 Cb 0.21 -0.13 0.00 0.00 2.52 0.00 0.00 27.41 30.01 1a3n h HIS 117 CO 0.00 0.89 -1.09 1.19 0.71 0.00 0.00 177.93 179.63 1a3n n PHE 118 N -4.40 0.79 -3.29 5.26 3.72 -0.05 -5.05 117.46 114.44 1a3n n PHE 118 Ca -0.05 0.23 0.00 0.00 -0.05 0.00 0.00 57.45 57.58 1a3n n PHE 118 Cb 0.43 -0.85 0.00 0.00 -0.94 0.00 0.00 39.48 38.11 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 1.21 2.34 0.39 1.37 0.00 -0.22 -3.54 105.19 106.75 1a3n n GLY 119 Ca -0.00 -0.46 0.18 0.00 0.00 0.00 0.00 46.02 45.74 1a3n n GLY 119 CO 0.00 0.00 0.00 1.70 0.00 0.00 0.00 173.32 175.02 1a3n h LYS 120 N 0.00 0.50 -0.19 1.61 3.64 -1.97 -0.37 116.57 119.79 1a3n h LYS 120 Ca 0.00 -0.03 0.06 0.00 -1.27 0.00 0.00 60.65 59.41 1a3n h LYS 120 Cb 0.00 -0.11 -0.01 0.00 -0.41 0.00 0.00 32.23 31.70 1a3n h LYS 120 CO 0.00 0.33 0.20 0.93 -2.27 0.00 0.00 179.45 178.64 1a3n h GLU 121 N 0.52 0.00 -4.35 1.90 5.08 -1.97 -3.22 114.58 112.54 1a3n h GLU 121 Ca 0.54 0.00 -0.72 0.00 -1.00 0.00 0.00 59.36 58.17 1a3n h GLU 121 Cb 1.17 0.00 -0.11 0.00 0.50 0.00 0.00 28.75 30.31 1a3n h GLU 121 CO -0.27 0.00 2.26 0.34 -1.00 0.00 0.00 179.01 180.34 1a3n n PHE 122 N -3.88 3.85 -1.36 4.33 7.35 -0.15 -4.91 117.46 122.69 1a3n n PHE 122 Ca 0.02 -2.97 -0.29 0.00 -0.76 0.00 0.00 57.45 53.45 1a3n n PHE 122 Cb 0.33 -2.31 0.17 0.00 0.35 0.00 0.00 39.48 38.02 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 2.20 1.93 0.17 -2.13 -4.23 -1.22 -4.65 115.64 107.70 1a3n s THR 123 Ca 0.45 0.00 -0.17 0.00 -1.18 0.00 0.00 61.69 60.79 1a3n s THR 123 Cb 0.07 -2.64 0.09 0.00 1.34 0.00 0.00 72.50 71.37 1a3n s THR 123 CO -0.01 0.00 1.66 -0.65 -0.54 0.00 0.00 174.62 175.08 1a3n h PRO 124 N -1.85 -0.03 -0.79 3.99 0.11 -1.93 0.22 132.00 131.73 1a3n h PRO 124 Ca -0.51 0.00 -0.04 0.00 0.11 0.00 0.00 66.00 65.57 1a3n h PRO 124 Cb 1.32 0.01 -0.04 0.00 0.11 0.00 0.00 31.00 32.40 1a3n h PRO 124 CO 0.54 -0.02 0.34 -1.35 -0.21 0.00 0.00 178.00 177.31 1a3n h PRO 125 N -0.03 1.16 -0.52 1.05 0.11 -1.99 -0.62 132.00 131.17 1a3n h PRO 125 Ca 0.19 -0.20 -0.03 0.00 0.11 0.00 0.00 66.00 66.08 1a3n h PRO 125 Cb 0.32 -0.20 -0.02 0.00 0.11 0.00 0.00 31.00 31.21 1a3n h PRO 125 CO -0.42 0.93 0.22 0.28 -0.21 0.00 0.00 178.00 178.79 1a3n h VAL 126 N 1.14 1.21 -0.43 3.15 2.07 -1.57 -1.99 116.25 119.84 1a3n h VAL 126 Ca 0.27 -0.64 0.03 0.00 0.82 0.00 0.00 66.70 67.18 1a3n h VAL 126 Cb 0.18 0.67 -0.04 0.00 -1.52 0.00 0.00 31.29 30.58 1a3n h VAL 126 CO -0.03 0.25 0.22 -0.61 0.02 0.00 0.00 177.57 177.42 1a3n h GLN 127 N 0.70 0.43 -0.91 1.57 4.15 -0.25 -1.39 115.11 119.41 1a3n h GLN 127 Ca 0.17 -0.03 0.07 0.00 0.77 0.00 0.00 58.65 59.64 1a3n h GLN 127 Cb 0.18 -0.10 -0.06 0.00 0.21 0.00 0.00 27.48 27.71 1a3n h GLN 127 CO -0.02 0.28 0.59 0.00 -1.93 0.00 0.00 178.83 177.76 1a3n h ALA 128 N 1.22 1.52 -0.35 3.38 0.00 -0.82 0.34 119.26 124.56 1a3n h ALA 128 Ca 0.18 -0.02 -0.04 0.00 0.00 0.00 0.00 54.91 55.03 1a3n h ALA 128 Cb 0.08 -0.26 -0.01 0.00 0.00 0.00 0.00 17.79 17.59 1a3n h ALA 128 CO -0.12 0.33 0.04 0.00 0.00 0.00 0.00 179.25 179.50 1a3n h ALA 129 N 1.51 0.46 -0.03 0.00 0.00 -0.89 -2.40 119.26 117.92 1a3n h ALA 129 Ca 0.39 -0.21 -0.07 0.00 0.00 0.00 0.00 54.91 55.02 1a3n h ALA 129 Cb 0.23 -0.13 -0.01 0.00 0.00 0.00 0.00 17.79 17.87 1a3n h ALA 129 CO -0.15 0.18 -0.31 1.88 0.00 0.00 0.00 179.25 180.85 1a3n h TYR 130 N 0.41 0.06 -0.63 0.00 0.05 -0.22 -2.32 116.97 114.33 1a3n h TYR 130 Ca 0.10 -0.01 -0.06 0.00 0.05 0.00 0.00 58.73 58.81 1a3n h TYR 130 Cb 0.38 -0.02 -0.03 0.00 1.01 0.00 0.00 36.73 38.08 1a3n h TYR 130 CO 0.03 0.36 0.14 1.96 -1.05 0.00 0.00 178.16 179.60 1a3n h GLN 131 N 0.05 1.01 -0.54 4.88 1.08 -0.07 0.76 115.11 122.29 1a3n h GLN 131 Ca 0.01 -0.25 -0.01 0.00 -1.45 0.00 0.00 58.65 56.95 1a3n h GLN 131 Cb 0.57 -0.13 -0.03 0.00 -0.05 0.00 0.00 27.48 27.85 1a3n h GLN 131 CO 0.04 0.93 0.32 0.87 -0.95 0.00 0.00 178.83 180.03 1a3n h LYS 132 N 0.93 0.73 -0.11 1.46 1.57 -1.10 -1.12 116.57 118.93 1a3n h LYS 132 Ca 0.19 -0.07 -0.01 0.00 -1.87 0.00 0.00 60.65 58.89 1a3n h LYS 132 Cb 0.38 -0.15 -0.00 0.00 0.08 0.00 0.00 32.23 32.53 1a3n h LYS 132 CO 0.00 0.54 0.04 0.28 -0.57 0.00 0.00 179.45 179.74 1a3n h VAL 133 N 0.72 1.17 -0.46 0.50 2.07 -1.13 0.20 116.25 119.33 1a3n h VAL 133 Ca 0.19 -0.53 -0.08 0.00 0.82 0.00 0.00 66.70 67.11 1a3n h VAL 133 Cb 0.00 1.32 -0.02 0.00 -1.52 0.00 0.00 31.29 31.07 1a3n h VAL 133 CO -0.03 0.15 -0.03 -0.37 0.02 0.00 0.00 177.57 177.31 1a3n h VAL 134 N -0.00 1.24 -0.58 2.57 -1.51 -0.76 0.78 116.25 118.00 1a3n h VAL 134 Ca 0.04 -1.04 -0.05 0.00 -1.23 0.00 0.00 66.70 64.42 1a3n h VAL 134 Cb 0.21 0.93 -0.02 0.00 -2.13 0.00 0.00 31.29 30.27 1a3n h VAL 134 CO -0.00 0.36 0.18 0.00 -1.23 0.00 0.00 177.57 176.88 1a3n h ALA 135 N 1.24 0.75 -0.42 5.19 0.00 -1.11 -0.73 119.26 124.18 1a3n h ALA 135 Ca 0.14 -0.20 -0.04 0.00 0.00 0.00 0.00 54.91 54.81 1a3n h ALA 135 Cb 0.48 -0.22 -0.02 0.00 0.00 0.00 0.00 17.79 18.03 1a3n h ALA 135 CO 0.02 0.42 0.12 0.78 0.00 0.00 0.00 179.25 180.60 1a3n h GLY 136 N 0.81 0.71 1.01 0.00 0.00 -0.42 -0.78 103.07 104.41 1a3n h GLY 136 Ca 0.19 -0.43 -0.07 0.00 0.00 0.00 0.00 47.33 47.01 1a3n h GLY 136 CO -0.01 0.40 0.05 -2.08 0.00 0.00 0.00 176.54 174.90 1a3n h VAL 137 N 0.54 1.26 -0.57 4.60 2.07 -0.79 -0.07 116.25 123.29 1a3n h VAL 137 Ca 0.13 -1.02 -0.09 0.00 0.82 0.00 0.00 66.70 66.54 1a3n h VAL 137 Cb 0.28 0.89 -0.02 0.00 -1.52 0.00 0.00 31.29 30.92 1a3n h VAL 137 CO -0.00 0.36 -0.01 0.00 0.02 0.00 0.00 177.57 177.94 1a3n h ALA 138 N 0.97 0.90 -0.46 1.67 0.00 -0.98 -0.76 119.26 120.59 1a3n h ALA 138 Ca 0.16 -0.31 -0.07 0.00 0.00 0.00 0.00 54.91 54.69 1a3n h ALA 138 Cb 0.46 -0.22 -0.02 0.00 0.00 0.00 0.00 17.79 18.01 1a3n h ALA 138 CO 0.02 0.65 0.01 -0.91 0.00 0.00 0.00 179.25 179.02 1a3n h ASN 139 N 0.92 0.72 -0.35 0.00 2.35 -0.94 -1.16 115.58 117.11 1a3n h ASN 139 Ca 0.16 -0.16 -0.07 0.00 -0.55 0.00 0.00 56.30 55.69 1a3n h ASN 139 Cb 0.55 -0.19 -0.01 0.00 0.05 0.00 0.00 38.32 38.71 1a3n h ASN 139 CO 0.03 0.78 -0.03 0.00 -1.65 0.00 0.00 177.43 176.55 1a3n h ALA 140 N 1.31 0.48 0.00 -0.83 0.00 -0.62 -1.50 119.26 118.09 1a3n h ALA 140 Ca 0.14 -0.27 -0.01 0.00 0.00 0.00 0.00 54.91 54.77 1a3n h ALA 140 Cb 0.42 -0.13 -0.00 0.00 0.00 0.00 0.00 17.79 18.08 1a3n h ALA 140 CO 0.02 0.28 -0.05 -0.07 0.00 0.00 0.00 179.25 179.42 1a3n h LEU 141 N 0.45 0.00 0.00 0.00 3.38 -0.98 -2.61 115.31 115.55 1a3n h LEU 141 Ca 0.10 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.07 1a3n h LEU 141 Cb 0.51 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.26 1a3n h LEU 141 CO 0.02 0.05 -0.68 0.00 0.09 0.00 0.00 178.44 177.93 1a3n n ALA 142 N -2.13 3.34 0.18 1.53 0.00 -0.45 -4.39 120.51 118.59 1a3n n ALA 142 Ca 0.00 -0.34 0.06 0.00 0.00 0.00 0.00 53.44 53.17 1a3n n ALA 142 Cb 0.30 -1.09 0.55 0.00 0.00 0.00 0.00 19.45 19.21 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 0.00 0.13 -0.55 0.00 6.17 -0.87 -2.40 115.15 117.63 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 0.64 -0.04 0.00 0.00 2.52 0.00 0.00 27.41 30.52 1a3n h HIS 143 CO 0.00 0.14 0.00 1.63 0.71 0.00 0.00 177.93 180.41 1a3n n LYS 144 N -4.46 3.05 -2.40 5.26 4.76 -1.26 -4.93 118.16 118.17 1a3n n LYS 144 Ca -0.01 -2.29 -0.34 0.00 -2.87 0.00 0.00 58.31 52.79 1a3n n LYS 144 Cb 0.13 -1.71 -0.02 0.00 -1.84 0.00 0.00 35.03 31.59 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 -1.66 2.90 0.00 2.13 1.51 -0.91 -4.72 117.35 116.61 1a3n s TYR 145 Ca 0.41 1.56 0.00 0.00 -1.01 0.00 0.00 57.07 58.03 1a3n s TYR 145 Cb 0.26 -3.12 0.00 0.00 -0.11 0.00 0.00 41.96 38.99 1a3n s TYR 145 CO 0.22 -1.07 0.00 -2.39 -1.11 0.00 0.00 175.55 171.20