#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1j3y s LEU 2 N 0.00 4.12 0.74 7.52 1.43 -1.26 -5.05 118.68 126.19 1j3y s LEU 2 Ca 0.00 1.23 -0.12 0.00 -1.03 0.00 0.00 54.13 54.21 1j3y s LEU 2 Cb 0.00 -3.36 0.04 0.00 0.03 0.00 0.00 46.19 42.90 1j3y s LEU 2 CO 0.00 -0.54 1.13 -0.94 0.23 0.00 0.00 176.35 176.23 1j3y s SER 3 N 1.23 5.09 0.24 2.29 1.04 -1.26 -4.83 113.70 117.50 1j3y s SER 3 Ca 0.40 1.00 -0.05 0.00 0.48 0.00 0.00 55.95 57.78 1j3y s SER 3 Cb -0.16 -1.69 0.39 0.00 0.10 0.00 0.00 66.02 64.66 1j3y s SER 3 CO 0.09 -1.55 1.79 -0.65 0.98 0.00 0.00 173.24 173.89 1j3y h PRO 4 N -0.81 0.66 -0.90 4.02 0.11 -2.00 -1.42 132.00 131.68 1j3y h PRO 4 Ca -0.45 -0.04 -0.02 0.00 0.11 0.00 0.00 66.00 65.60 1j3y h PRO 4 Cb 1.28 -0.15 -0.04 0.00 0.11 0.00 0.00 31.00 32.20 1j3y h PRO 4 CO 0.65 0.44 0.48 0.00 -0.21 0.00 0.00 178.00 179.36 1j3y h ALA 5 N 1.46 1.15 -0.26 -0.75 0.00 -1.99 -1.28 119.26 117.58 1j3y h ALA 5 Ca 0.38 -0.14 0.01 0.00 0.00 0.00 0.00 54.91 55.17 1j3y h ALA 5 Cb 0.41 -0.36 -0.02 0.00 0.00 0.00 0.00 17.79 17.82 1j3y h ALA 5 CO -0.27 0.66 0.16 -0.44 0.00 0.00 0.00 179.25 179.36 1j3y h ASP 6 N 1.26 0.26 -0.56 0.00 3.32 -1.69 -0.14 116.42 118.87 1j3y h ASP 6 Ca 0.31 -0.00 -0.02 0.00 0.02 0.00 0.00 57.03 57.35 1j3y h ASP 6 Cb 0.04 -0.06 -0.03 0.00 0.22 0.00 0.00 39.33 39.50 1j3y h ASP 6 CO -0.05 0.19 0.29 0.11 -1.72 0.00 0.00 179.24 178.06 1j3y h LYS 7 N 0.33 0.79 -0.53 3.56 1.57 -0.92 0.52 116.57 121.89 1j3y h LYS 7 Ca 0.10 -0.10 0.05 0.00 -1.87 0.00 0.00 60.65 58.83 1j3y h LYS 7 Cb -0.01 -0.15 -0.05 0.00 0.08 0.00 0.00 32.23 32.10 1j3y h LYS 7 CO -0.04 0.63 0.26 1.15 -0.57 0.00 0.00 179.45 180.88 1j3y h THR 8 N 0.75 0.93 -0.28 -0.16 2.02 -0.94 -1.00 112.91 114.22 1j3y h THR 8 Ca 0.19 -0.17 -0.02 0.00 0.77 0.00 0.00 66.41 67.18 1j3y h THR 8 Cb 0.08 0.39 -0.01 0.00 -1.74 0.00 0.00 68.15 66.86 1j3y h THR 8 CO -0.03 0.09 0.10 0.78 0.37 0.00 0.00 175.52 176.84 1j3y h ASN 9 N 0.50 0.40 -0.44 4.18 -0.26 -0.47 -0.53 115.58 118.96 1j3y h ASN 9 Ca 0.24 -0.18 -0.04 0.00 -0.56 0.00 0.00 56.30 55.76 1j3y h ASN 9 Cb 0.17 -0.10 -0.02 0.00 -1.06 0.00 0.00 38.32 37.30 1j3y h ASN 9 CO -0.18 0.47 0.14 0.58 -1.06 0.00 0.00 177.43 177.38 1j3y h VAL 10 N 0.30 1.22 -0.73 2.81 2.07 -0.76 -0.97 116.25 120.20 1j3y h VAL 10 Ca 0.09 -0.74 -0.06 0.00 0.82 0.00 0.00 66.70 66.81 1j3y h VAL 10 Cb 0.21 0.87 -0.03 0.00 -1.52 0.00 0.00 31.29 30.81 1j3y h VAL 10 CO -0.01 0.27 0.21 0.11 0.02 0.00 0.00 177.57 178.17 1j3y h LYS 11 N 0.58 1.14 0.13 1.57 1.57 -1.03 0.60 116.57 121.13 1j3y h LYS 11 Ca 0.14 -0.26 -0.01 0.00 -1.87 0.00 0.00 60.65 58.66 1j3y h LYS 11 Cb 0.27 -0.16 0.00 0.00 0.08 0.00 0.00 32.23 32.42 1j3y h LYS 11 CO -0.00 0.99 -0.06 0.00 -0.57 0.00 0.00 179.45 179.80 1j3y h ALA 12 N 1.11 -0.17 -0.05 3.86 0.00 -0.91 0.60 119.26 123.70 1j3y h ALA 12 Ca 0.23 -0.10 -0.01 0.00 0.00 0.00 0.00 54.91 55.04 1j3y h ALA 12 Cb 0.33 0.07 -0.00 0.00 0.00 0.00 0.00 17.79 18.19 1j3y h ALA 12 CO -0.00 -0.53 -0.01 0.00 0.00 0.00 0.00 179.25 178.72 1j3y h ALA 13 N 0.54 0.07 -0.05 0.00 0.00 -1.07 -1.92 119.26 116.84 1j3y h ALA 13 Ca -0.02 -0.18 -0.08 0.00 0.00 0.00 0.00 54.91 54.63 1j3y h ALA 13 Cb 0.25 -0.02 -0.01 0.00 0.00 0.00 0.00 17.79 18.01 1j3y h ALA 13 CO 0.03 -0.24 -0.32 2.35 0.00 0.00 0.00 179.25 181.07 1j3y h TRP 14 N -0.22 0.11 -0.67 0.00 2.91 -0.93 -2.15 115.95 114.99 1j3y h TRP 14 Ca 0.01 -0.02 -0.06 0.00 1.13 0.00 0.00 58.89 59.95 1j3y h TRP 14 Cb 0.36 -0.03 -0.03 0.00 -0.51 0.00 0.00 29.16 28.96 1j3y h TRP 14 CO 0.04 0.41 0.17 0.78 -1.03 0.00 0.00 178.44 178.81 1j3y h GLY 15 N 1.03 1.14 1.94 2.65 0.00 -0.76 -2.40 103.07 106.67 1j3y h GLY 15 Ca 0.01 -0.70 -0.09 0.00 0.00 0.00 0.00 47.33 46.55 1j3y h GLY 15 CO 0.05 0.65 -0.41 1.70 0.00 0.00 0.00 176.54 178.52 1j3y h LYS 16 N 1.01 0.07 -0.74 4.80 1.63 -0.91 -2.02 116.57 120.41 1j3y h LYS 16 Ca 0.21 -0.03 0.05 0.00 -0.85 0.00 0.00 60.65 60.03 1j3y h LYS 16 Cb 0.35 -0.00 -0.05 0.00 -0.60 0.00 0.00 32.23 31.92 1j3y h LYS 16 CO 0.00 0.48 0.45 0.28 -3.45 0.00 0.00 179.45 177.20 1j3y h VAL 17 N 0.06 1.03 0.00 2.00 2.07 -0.99 -3.45 116.25 116.97 1j3y h VAL 17 Ca 0.00 -0.29 0.00 0.00 0.82 0.00 0.00 66.70 67.24 1j3y h VAL 17 Cb 0.76 0.12 0.00 0.00 -1.52 0.00 0.00 31.29 30.65 1j3y h VAL 17 CO 0.06 0.15 0.00 0.61 0.02 0.00 0.00 177.57 178.41 1j3y n GLY 18 N -1.30 2.50 0.00 2.17 0.00 -0.76 -0.61 105.19 107.19 1j3y n GLY 18 Ca 0.09 0.17 0.08 0.00 0.00 0.00 0.00 46.02 46.36 1j3y n GLY 18 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1j3y n ALA 19 N 9.00 1.99 1.23 4.61 0.00 -1.26 -1.97 120.51 134.11 1j3y n ALA 19 Ca 0.00 -0.09 0.13 0.00 0.00 0.00 0.00 53.44 53.48 1j3y n ALA 19 Cb 0.00 -1.27 0.34 0.00 0.00 0.00 0.00 19.45 18.52 1j3y n ALA 19 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 177.50 178.22 1j3y n HIS 20 N -1.18 0.00 -0.26 0.00 8.25 0.22 -4.42 115.22 117.84 1j3y n HIS 20 Ca 0.10 0.00 0.05 0.00 -0.26 0.00 0.00 57.72 57.60 1j3y n HIS 20 Cb 0.10 -0.09 0.15 0.00 1.12 0.00 0.00 29.99 31.27 1j3y n HIS 20 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 1j3y h ALA 21 N 3.78 0.74 -0.08 -1.41 0.00 -1.45 -0.23 119.26 120.61 1j3y h ALA 21 Ca 0.00 0.25 0.04 0.00 0.00 0.00 0.00 54.91 55.20 1j3y h ALA 21 Cb 0.55 0.45 -0.04 0.00 0.00 0.00 0.00 17.79 18.74 1j3y h ALA 21 CO 0.00 -0.43 -0.16 0.78 0.00 0.00 0.00 179.25 179.44 1j3y h GLY 22 N 0.08 -0.15 0.94 0.00 0.00 -1.85 0.11 103.07 102.19 1j3y h GLY 22 Ca 0.41 0.20 0.02 0.00 0.00 0.00 0.00 47.33 47.95 1j3y h GLY 22 CO -0.69 -0.16 0.48 -2.09 0.00 0.00 0.00 176.54 174.09 1j3y h GLU 23 N -0.23 0.94 -0.44 4.80 4.81 -1.49 -2.38 114.58 120.59 1j3y h GLU 23 Ca 0.08 -0.06 -0.13 0.00 -0.13 0.00 0.00 59.36 59.12 1j3y h GLU 23 Cb 0.34 -0.21 -0.01 0.00 0.63 0.00 0.00 28.75 29.50 1j3y h GLU 23 CO -0.21 0.62 -0.23 1.88 -0.73 0.00 0.00 179.01 180.34 1j3y h TYR 24 N 0.97 1.04 -0.35 0.92 -1.99 -0.86 -0.78 116.97 115.91 1j3y h TYR 24 Ca 0.29 -0.25 0.08 0.00 2.00 0.00 0.00 58.73 60.84 1j3y h TYR 24 Cb -0.05 -0.24 -0.08 0.00 2.00 0.00 0.00 36.73 38.36 1j3y h TYR 24 CO -0.03 1.04 -0.20 0.78 -0.00 0.00 0.00 178.16 179.75 1j3y h GLY 25 N 0.91 0.03 1.03 3.88 0.00 -0.54 0.76 103.07 109.13 1j3y h GLY 25 Ca 0.10 0.25 -0.03 0.00 0.00 0.00 0.00 47.33 47.65 1j3y h GLY 25 CO 0.07 -0.19 0.34 0.00 0.00 0.00 0.00 176.54 176.76 1j3y h ALA 26 N 1.06 0.99 -0.70 3.60 0.00 -1.22 -1.80 119.26 121.18 1j3y h ALA 26 Ca 0.18 -0.17 -0.02 0.00 0.00 0.00 0.00 54.91 54.90 1j3y h ALA 26 Cb 0.42 -0.30 -0.03 0.00 0.00 0.00 0.00 17.79 17.88 1j3y h ALA 26 CO -0.44 0.58 0.36 1.49 0.00 0.00 0.00 179.25 181.24 1j3y h GLU 27 N 1.09 0.99 -0.58 0.00 4.81 -0.86 -0.11 114.58 119.92 1j3y h GLU 27 Ca 0.26 -0.13 -0.07 0.00 -0.13 0.00 0.00 59.36 59.29 1j3y h GLU 27 Cb 0.16 -0.19 -0.02 0.00 0.63 0.00 0.00 28.75 29.33 1j3y h GLU 27 CO -0.03 0.76 0.07 0.00 -0.73 0.00 0.00 179.01 179.08 1j3y h ALA 28 N 1.18 0.77 -0.35 2.92 0.00 -0.57 0.22 119.26 123.43 1j3y h ALA 28 Ca 0.24 -0.27 -0.00 0.00 0.00 0.00 0.00 54.91 54.89 1j3y h ALA 28 Cb 0.07 -0.22 -0.02 0.00 0.00 0.00 0.00 17.79 17.63 1j3y h ALA 28 CO -0.04 0.54 0.21 -0.07 0.00 0.00 0.00 179.25 179.90 1j3y h LEU 29 N 0.87 0.42 -0.65 0.00 3.38 -1.15 -0.57 115.31 117.61 1j3y h LEU 29 Ca 0.17 -0.05 0.02 0.00 0.09 0.00 0.00 57.88 58.11 1j3y h LEU 29 Cb 0.45 -0.11 -0.04 0.00 0.09 0.00 0.00 40.66 41.06 1j3y h LEU 29 CO 0.02 0.35 0.41 -0.08 0.09 0.00 0.00 178.44 179.22 1j3y h GLU 30 N 0.45 0.79 -0.74 1.13 4.81 -0.66 -0.06 114.58 120.30 1j3y h GLU 30 Ca 0.13 -0.05 0.00 0.00 -0.13 0.00 0.00 59.36 59.31 1j3y h GLU 30 Cb 0.01 -0.18 -0.04 0.00 0.63 0.00 0.00 28.75 29.17 1j3y h GLU 30 CO -0.02 0.52 0.48 0.00 -0.73 0.00 0.00 179.01 179.25 1j3y h ARG 31 N 0.81 0.98 -0.48 1.92 3.08 -0.80 -1.54 114.38 118.36 1j3y h ARG 31 Ca 0.25 -0.07 -0.04 0.00 0.07 0.00 0.00 59.98 60.20 1j3y h ARG 31 Cb -0.02 -0.22 -0.02 0.00 0.08 0.00 0.00 29.97 29.79 1j3y h ARG 31 CO -0.09 0.67 0.16 1.98 -1.07 0.00 0.00 179.97 181.62 1j3y h MET 32 N 1.00 0.73 -0.21 0.04 4.05 -0.23 0.41 114.93 120.74 1j3y h MET 32 Ca 0.27 -0.15 -0.12 0.00 -0.28 0.00 0.00 59.70 59.42 1j3y h MET 32 Cb -0.09 -0.11 -0.01 0.00 -0.80 0.00 0.00 31.60 30.59 1j3y h MET 32 CO -0.06 0.69 -0.38 0.74 0.23 0.00 0.00 176.91 178.13 1j3y h PHE 33 N 0.63 0.54 0.04 1.39 0.04 -0.70 0.13 116.94 119.02 1j3y h PHE 33 Ca 0.16 -0.15 -0.20 0.00 2.80 0.00 0.00 57.97 60.57 1j3y h PHE 33 Cb 0.25 -0.12 0.02 0.00 2.20 0.00 0.00 35.95 38.30 1j3y h PHE 33 CO 0.01 0.78 -0.82 -0.07 -0.60 0.00 0.00 178.31 177.62 1j3y h LEU 34 N 0.39 0.64 -0.04 1.54 3.38 -1.14 -3.23 115.31 116.86 1j3y h LEU 34 Ca 0.04 -0.80 -0.23 0.00 0.09 0.00 0.00 57.88 56.98 1j3y h LEU 34 Cb 0.85 -0.20 -0.01 0.00 0.09 0.00 0.00 40.66 41.39 1j3y h LEU 34 CO 0.07 1.37 -1.05 0.28 0.09 0.00 0.00 178.44 179.20 1j3y h SER 35 N -0.00 0.22 -2.37 -0.43 0.02 -0.78 -3.38 113.55 106.82 1j3y h SER 35 Ca -0.11 -0.22 -0.59 0.00 -0.84 0.00 0.00 61.79 60.02 1j3y h SER 35 Cb 1.53 -0.07 -0.40 0.00 0.14 0.00 0.00 62.40 63.60 1j3y h SER 35 CO 0.16 1.13 -0.82 0.49 -1.14 0.00 0.00 176.83 176.64 1j3y n PHE 36 N -3.51 1.39 0.29 3.45 3.72 0.45 -4.99 117.46 118.26 1j3y n PHE 36 Ca -0.04 -3.83 0.18 0.00 -0.05 0.00 0.00 57.45 53.72 1j3y n PHE 36 Cb 0.93 -0.33 0.99 0.00 -0.94 0.00 0.00 39.48 40.13 1j3y n PHE 36 CO 0.00 0.00 0.00 -1.35 -0.05 0.00 0.00 176.76 175.36 1j3y h PRO 37 N 4.72 0.00 -0.04 -1.08 0.11 -1.73 -0.49 132.00 133.49 1j3y h PRO 37 Ca 0.17 0.00 0.01 0.00 0.11 0.00 0.00 66.00 66.29 1j3y h PRO 37 Cb 0.80 0.00 -0.00 0.00 0.11 0.00 0.00 31.00 31.91 1j3y h PRO 37 CO 0.60 0.00 0.05 1.79 -0.21 0.00 0.00 178.00 180.23 1j3y h THR 38 N 0.00 0.52 0.00 -1.15 1.35 -1.92 -1.83 112.91 109.89 1j3y h THR 38 Ca 0.02 0.00 -0.01 0.00 -0.55 0.00 0.00 66.41 65.87 1j3y h THR 38 Cb 0.23 0.96 -0.00 0.00 -1.73 0.00 0.00 68.15 67.61 1j3y h THR 38 CO -0.00 0.00 -0.05 0.71 -0.25 0.00 0.00 175.52 175.93 1j3y h THR 39 N 0.00 0.18 0.00 6.82 1.35 -1.40 -2.21 112.91 117.65 1j3y h THR 39 Ca 0.02 -0.46 -0.01 0.00 -0.55 0.00 0.00 66.41 65.41 1j3y h THR 39 Cb 0.11 1.38 -0.00 0.00 -1.73 0.00 0.00 68.15 67.91 1j3y h THR 39 CO -0.00 0.05 -0.04 0.11 -0.25 0.00 0.00 175.52 175.39 1j3y h LYS 40 N 0.00 0.00 -0.01 4.72 1.57 -1.51 -2.79 116.57 118.54 1j3y h LYS 40 Ca -0.00 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.78 1j3y h LYS 40 Cb 0.38 0.00 -0.00 0.00 0.08 0.00 0.00 32.23 32.69 1j3y h LYS 40 CO 0.01 0.04 0.12 1.79 -0.57 0.00 0.00 179.45 180.83 1j3y h THR 41 N 0.00 0.05 -0.01 -0.16 1.35 -1.56 -0.98 112.91 111.60 1j3y h THR 41 Ca -0.00 0.00 0.00 0.00 -0.55 0.00 0.00 66.41 65.86 1j3y h THR 41 Cb 0.16 0.88 0.00 0.00 -1.73 0.00 0.00 68.15 67.46 1j3y h THR 41 CO 0.00 0.00 -0.26 -1.22 -0.25 0.00 0.00 175.52 173.79 1j3y n TYR 42 N -3.09 0.00 -2.54 4.73 4.01 -1.05 -4.24 117.16 114.98 1j3y n TYR 42 Ca -0.02 0.00 -0.17 0.00 -0.16 0.00 0.00 57.90 57.55 1j3y n TYR 42 Cb 0.19 -0.11 0.02 0.00 -0.31 0.00 0.00 39.34 39.13 1j3y n TYR 42 CO 0.00 0.00 0.00 1.19 -0.46 0.00 0.00 176.86 177.59 1j3y n PHE 43 N -0.57 2.20 0.29 -0.72 3.01 -0.37 -4.88 117.46 116.41 1j3y n PHE 43 Ca 0.12 -2.79 0.18 0.00 1.01 0.00 0.00 57.45 55.97 1j3y n PHE 43 Cb 0.36 -0.24 0.83 0.00 -0.01 0.00 0.00 39.48 40.41 1j3y n PHE 43 CO 0.00 0.00 0.00 -1.00 1.01 0.00 0.00 176.76 176.77 1j3y h PRO 44 N 2.71 0.00 -0.01 -1.08 0.13 -1.73 -1.89 132.00 130.12 1j3y h PRO 44 Ca 0.10 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.23 1j3y h PRO 44 Cb 1.13 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.26 1j3y h PRO 44 CO 0.63 0.03 -0.16 -2.39 -0.23 0.00 0.00 178.00 175.88 1j3y n HIS 45 N -3.19 0.00 -3.73 1.56 1.44 -1.26 -4.92 115.22 105.11 1j3y n HIS 45 Ca -0.01 0.00 -0.33 0.00 -2.01 0.00 0.00 57.72 55.37 1j3y n HIS 45 Cb 0.24 -0.04 -0.05 0.00 0.12 0.00 0.00 29.99 30.26 1j3y n HIS 45 CO 0.00 0.00 0.00 -0.06 -2.81 0.00 0.00 176.34 173.47 1j3y s PHE 46 N -2.25 3.53 -0.26 -1.40 0.40 -0.71 -5.05 117.98 112.24 1j3y s PHE 46 Ca 0.29 0.54 -0.29 0.00 -0.60 0.00 0.00 56.93 56.87 1j3y s PHE 46 Cb 0.20 -1.98 0.00 0.00 0.51 0.00 0.00 43.02 41.75 1j3y s PHE 46 CO 0.43 0.53 1.19 0.34 0.70 0.00 0.00 175.22 178.41 1j3y s ASP 47 N -2.10 6.89 -0.05 1.36 2.15 -1.26 -4.92 116.67 118.74 1j3y s ASP 47 Ca 0.34 1.33 0.14 0.00 0.43 0.00 0.00 52.55 54.80 1j3y s ASP 47 Cb -0.13 -2.54 0.45 0.00 -0.30 0.00 0.00 42.92 40.41 1j3y s ASP 47 CO 0.21 -0.87 1.38 0.18 -0.17 0.00 0.00 175.17 175.90 1j3y n LEU 48 N 6.92 3.52 -4.75 -1.34 4.77 -1.26 -4.42 117.00 120.43 1j3y n LEU 48 Ca 0.13 -2.25 -0.33 0.00 -0.03 0.00 0.00 56.01 53.52 1j3y n LEU 48 Cb 0.46 -0.37 0.06 0.00 -2.33 0.00 0.00 43.42 41.24 1j3y n LEU 48 CO 0.58 0.77 0.76 -0.94 -1.33 0.00 0.00 177.39 177.23 1j3y s SER 49 N -1.16 4.82 0.19 -1.43 1.04 -1.26 -4.93 113.70 110.98 1j3y s SER 49 Ca 0.34 2.12 -0.33 0.00 0.48 0.00 0.00 55.95 58.56 1j3y s SER 49 Cb 0.21 -2.56 -0.14 0.00 0.10 0.00 0.00 66.02 63.62 1j3y s SER 49 CO 0.18 -1.83 1.35 1.57 0.98 0.00 0.00 173.24 175.49 1j3y n HIS 50 N -2.50 1.86 -0.69 5.02 -0.00 -1.26 -1.82 115.22 115.83 1j3y n HIS 50 Ca 0.11 0.50 0.00 0.00 0.46 0.00 0.00 57.72 58.80 1j3y n HIS 50 Cb 0.51 -2.41 0.00 0.00 -0.12 0.00 0.00 29.99 27.98 1j3y n HIS 50 CO 0.00 0.00 0.00 0.41 0.46 0.00 0.00 176.34 177.21 1j3y n GLY 51 N 2.32 0.90 3.72 1.57 0.00 -1.26 -5.01 105.19 107.43 1j3y n GLY 51 Ca 0.14 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.73 1j3y n GLY 51 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 1j3y n SER 52 N 0.00 3.24 -0.35 1.61 2.88 -0.75 -4.88 113.62 115.36 1j3y n SER 52 Ca 0.00 1.18 -0.00 0.00 -1.33 0.00 0.00 58.87 58.72 1j3y n SER 52 Cb 0.00 -1.52 0.15 0.00 -0.75 0.00 0.00 64.21 62.08 1j3y n SER 52 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1j3y h ALA 53 N 3.60 1.34 -0.49 -1.46 0.00 -1.91 -1.65 119.26 118.69 1j3y h ALA 53 Ca -0.47 -0.06 -0.09 0.00 0.00 0.00 0.00 54.91 54.30 1j3y h ALA 53 Cb 1.26 -0.37 -0.02 0.00 0.00 0.00 0.00 17.79 18.66 1j3y h ALA 53 CO 0.70 0.58 -0.03 1.96 0.00 0.00 0.00 179.25 182.46 1j3y h GLN 54 N 1.27 0.89 -0.47 0.00 4.20 -1.91 -0.22 115.11 118.87 1j3y h GLN 54 Ca 0.37 -0.30 -0.12 0.00 0.06 0.00 0.00 58.65 58.66 1j3y h GLN 54 Cb -0.07 -0.07 -0.01 0.00 0.30 0.00 0.00 27.48 27.63 1j3y h GLN 54 CO -0.10 0.94 -0.17 0.28 -0.67 0.00 0.00 178.83 179.12 1j3y h VAL 55 N 0.75 1.27 -0.39 -0.54 2.07 -1.73 0.06 116.25 117.75 1j3y h VAL 55 Ca 0.14 -1.31 0.00 0.00 0.82 0.00 0.00 66.70 66.35 1j3y h VAL 55 Cb 0.56 1.13 -0.02 0.00 -1.52 0.00 0.00 31.29 31.44 1j3y h VAL 55 CO 0.03 0.45 0.26 0.11 0.02 0.00 0.00 177.57 178.44 1j3y h LYS 56 N 0.79 0.51 -0.48 1.57 1.79 -1.09 0.23 116.57 119.89 1j3y h LYS 56 Ca 0.11 -0.03 -0.02 0.00 -2.18 0.00 0.00 60.65 58.54 1j3y h LYS 56 Cb 0.73 -0.11 -0.02 0.00 -1.58 0.00 0.00 32.23 31.24 1j3y h LYS 56 CO 0.06 0.34 0.23 0.78 -1.08 0.00 0.00 179.45 179.78 1j3y h GLY 57 N 0.52 0.74 1.28 3.86 0.00 -0.86 -2.50 103.07 106.12 1j3y h GLY 57 Ca 0.14 -0.36 -0.17 0.00 0.00 0.00 0.00 47.33 46.94 1j3y h GLY 57 CO -0.03 0.34 -0.53 0.84 0.00 0.00 0.00 176.54 177.17 1j3y h HIS 58 N 0.63 0.94 -0.79 5.60 -0.00 -0.66 -2.95 115.15 117.91 1j3y h HIS 58 Ca 0.16 -0.33 0.13 0.00 -0.00 0.00 0.00 60.37 60.34 1j3y h HIS 58 Cb 0.11 -0.18 -0.09 0.00 -0.00 0.00 0.00 27.41 27.25 1j3y h HIS 58 CO -0.01 1.12 0.39 0.78 -0.00 0.00 0.00 177.93 180.21 1j3y h GLY 59 N 0.85 1.25 1.03 5.26 0.00 -0.45 -0.92 103.07 110.09 1j3y h GLY 59 Ca 0.02 -0.23 -0.03 0.00 0.00 0.00 0.00 47.33 47.10 1j3y h GLY 59 CO 0.11 -0.02 0.43 1.70 0.00 0.00 0.00 176.54 178.77 1j3y h LYS 60 N 0.59 1.21 -0.57 4.80 3.64 -1.29 -1.08 116.57 123.87 1j3y h LYS 60 Ca 0.42 -0.16 -0.10 0.00 -1.27 0.00 0.00 60.65 59.54 1j3y h LYS 60 Cb 0.56 -0.23 -0.02 0.00 -0.41 0.00 0.00 32.23 32.13 1j3y h LYS 60 CO -0.34 0.91 -0.03 0.87 -2.27 0.00 0.00 179.45 178.59 1j3y h LYS 61 N 1.20 1.02 -0.21 1.90 1.57 -1.16 -0.27 116.57 120.62 1j3y h LYS 61 Ca 0.30 -0.33 -0.04 0.00 -1.87 0.00 0.00 60.65 58.70 1j3y h LYS 61 Cb 0.08 -0.09 -0.01 0.00 0.08 0.00 0.00 32.23 32.30 1j3y h LYS 61 CO -0.04 1.01 -0.04 0.28 -0.57 0.00 0.00 179.45 180.09 1j3y h VAL 62 N 0.92 1.28 -0.76 0.50 2.07 -1.06 -1.53 116.25 117.67 1j3y h VAL 62 Ca 0.16 -1.02 0.01 0.00 0.82 0.00 0.00 66.70 66.68 1j3y h VAL 62 Cb 0.58 1.52 -0.04 0.00 -1.52 0.00 0.00 31.29 31.83 1j3y h VAL 62 CO 0.03 0.31 0.50 0.00 0.02 0.00 0.00 177.57 178.43 1j3y h ALA 63 N 0.75 0.97 -0.55 1.67 0.00 -1.09 -1.63 119.26 119.37 1j3y h ALA 63 Ca 0.05 -0.05 -0.07 0.00 0.00 0.00 0.00 54.91 54.84 1j3y h ALA 63 Cb 0.49 -0.30 -0.02 0.00 0.00 0.00 0.00 17.79 17.95 1j3y h ALA 63 CO 0.02 0.36 0.06 -0.44 0.00 0.00 0.00 179.25 179.25 1j3y h ASP 64 N 1.02 0.86 -0.89 0.00 3.32 -0.89 0.33 116.42 120.16 1j3y h ASP 64 Ca 0.28 -0.20 -0.00 0.00 0.02 0.00 0.00 57.03 57.13 1j3y h ASP 64 Cb -0.10 -0.23 -0.04 0.00 0.22 0.00 0.00 39.33 39.18 1j3y h ASP 64 CO -0.07 0.89 0.54 0.00 -1.72 0.00 0.00 179.24 178.88 1j3y h ALA 65 N 1.21 1.13 -0.45 3.45 0.00 -0.90 -0.96 119.26 122.74 1j3y h ALA 65 Ca 0.17 -0.09 -0.08 0.00 0.00 0.00 0.00 54.91 54.91 1j3y h ALA 65 Cb 0.42 -0.36 -0.02 0.00 0.00 0.00 0.00 17.79 17.84 1j3y h ALA 65 CO 0.01 0.58 -0.03 -0.07 0.00 0.00 0.00 179.25 179.75 1j3y h LEU 66 N 1.22 0.81 -0.87 0.00 3.38 -0.48 -0.32 115.31 119.05 1j3y h LEU 66 Ca 0.32 -0.32 0.03 0.00 0.09 0.00 0.00 57.88 58.00 1j3y h LEU 66 Cb -0.06 -0.22 -0.05 0.00 0.09 0.00 0.00 40.66 40.42 1j3y h LEU 66 CO -0.06 0.94 0.56 0.74 0.09 0.00 0.00 178.44 180.71 1j3y h THR 67 N 0.66 1.15 -0.62 0.22 2.02 -0.66 -0.43 112.91 115.24 1j3y h THR 67 Ca 0.13 -0.38 -0.07 0.00 0.77 0.00 0.00 66.41 66.86 1j3y h THR 67 Cb 0.54 -0.05 -0.02 0.00 -1.74 0.00 0.00 68.15 66.88 1j3y h THR 67 CO 0.03 0.20 0.12 -1.13 0.37 0.00 0.00 175.52 175.11 1j3y h ASN 68 N 1.10 0.98 -0.66 4.18 -1.24 -0.88 -1.44 115.58 117.62 1j3y h ASN 68 Ca 0.35 -0.25 0.00 0.00 0.71 0.00 0.00 56.30 57.11 1j3y h ASN 68 Cb -0.00 -0.26 -0.03 0.00 0.73 0.00 0.00 38.32 38.75 1j3y h ASN 68 CO -0.11 0.98 0.43 0.00 -1.29 0.00 0.00 177.43 177.44 1j3y h ALA 69 N 1.03 0.84 -0.56 1.57 0.00 -0.37 -1.92 119.26 119.85 1j3y h ALA 69 Ca 0.19 -0.05 -0.00 0.00 0.00 0.00 0.00 54.91 55.05 1j3y h ALA 69 Cb 0.41 -0.27 -0.03 0.00 0.00 0.00 0.00 17.79 17.91 1j3y h ALA 69 CO 0.01 0.27 0.34 0.28 0.00 0.00 0.00 179.25 180.15 1j3y h VAL 70 N 0.90 1.17 0.00 0.00 2.07 -0.92 -1.36 116.25 118.10 1j3y h VAL 70 Ca 0.24 -0.38 -0.01 0.00 0.82 0.00 0.00 66.70 67.37 1j3y h VAL 70 Cb -0.09 0.41 -0.00 0.00 -1.52 0.00 0.00 31.29 30.09 1j3y h VAL 70 CO -0.05 0.17 -0.05 0.00 0.02 0.00 0.00 177.57 177.67 1j3y h ALA 71 N 1.17 1.32 -0.65 1.67 0.00 -0.90 -2.70 119.26 119.17 1j3y h ALA 71 Ca 0.20 -0.04 -0.46 0.00 0.00 0.00 0.00 54.91 54.61 1j3y h ALA 71 Cb -0.01 -0.01 -0.41 0.00 0.00 0.00 0.00 17.79 17.36 1j3y h ALA 71 CO -0.04 0.06 -0.88 0.72 0.00 0.00 0.00 179.25 179.11 1j3y n HIS 72 N -3.61 2.31 0.29 0.00 8.25 -0.76 -4.86 115.22 116.84 1j3y n HIS 72 Ca -0.02 -2.16 0.17 0.00 -0.26 0.00 0.00 57.72 55.44 1j3y n HIS 72 Cb 0.15 -0.31 0.86 0.00 1.12 0.00 0.00 29.99 31.81 1j3y n HIS 72 CO 0.00 0.00 0.00 -0.24 0.64 0.00 0.00 176.34 176.74 1j3y h VAL 73 N 2.96 0.25 0.00 1.59 3.04 -0.93 0.05 116.25 123.22 1j3y h VAL 73 Ca 0.24 -0.38 0.00 0.00 -1.01 0.00 0.00 66.70 65.55 1j3y h VAL 73 Cb 1.47 1.29 0.00 0.00 -2.01 0.00 0.00 31.29 32.04 1j3y h VAL 73 CO 0.60 0.05 0.00 0.44 -1.01 0.00 0.00 177.57 177.65 1j3y h ASP 74 N 0.00 0.00 -1.11 3.17 3.32 -1.87 -3.37 116.42 116.56 1j3y h ASP 74 Ca -0.00 0.00 -0.39 0.00 0.02 0.00 0.00 57.03 56.66 1j3y h ASP 74 Cb 0.29 0.00 -0.28 0.00 0.22 0.00 0.00 39.33 39.56 1j3y h ASP 74 CO 0.01 0.00 -0.84 -0.67 -1.72 0.00 0.00 179.24 176.01 1j3y n ASP 75 N -2.66 -0.94 0.00 6.45 2.03 -0.02 -4.98 116.55 116.44 1j3y n ASP 75 Ca 0.03 -3.12 -0.07 0.00 0.52 0.00 0.00 54.79 52.15 1j3y n ASP 75 Cb 0.39 0.49 0.10 0.00 -0.72 0.00 0.00 41.12 41.39 1j3y n ASP 75 CO 0.00 0.00 0.00 0.24 -1.92 0.00 0.00 177.20 175.52 1j3y h MET 76 N 3.57 0.53 -0.98 -0.67 2.86 -1.67 -2.08 114.93 116.48 1j3y h MET 76 Ca -0.01 -0.28 0.13 0.00 -2.06 0.00 0.00 59.70 57.47 1j3y h MET 76 Cb 0.98 0.01 -0.09 0.00 0.06 0.00 0.00 31.60 32.57 1j3y h MET 76 CO 0.37 0.87 0.61 -1.35 1.06 0.00 0.00 176.91 178.47 1j3y h PRO 77 N 0.43 0.90 0.18 -0.22 0.11 -1.93 0.49 132.00 131.95 1j3y h PRO 77 Ca 0.03 -0.05 -0.30 0.00 0.11 0.00 0.00 66.00 65.79 1j3y h PRO 77 Cb 0.94 -0.20 0.02 0.00 0.11 0.00 0.00 31.00 31.87 1j3y h PRO 77 CO 0.08 0.59 -1.35 -0.91 -0.21 0.00 0.00 178.00 176.20 1j3y h ASN 78 N 0.92 0.59 -0.39 -2.05 2.35 -1.93 -3.00 115.58 112.07 1j3y h ASN 78 Ca 0.50 -0.64 -0.04 0.00 -0.55 0.00 0.00 56.30 55.57 1j3y h ASN 78 Cb 0.55 -0.19 -0.02 0.00 0.05 0.00 0.00 38.32 38.71 1j3y h ASN 78 CO -0.29 1.50 0.11 0.00 -1.65 0.00 0.00 177.43 177.10 1j3y h ALA 79 N 0.41 1.34 -0.70 -0.83 0.00 -0.84 -2.93 119.26 115.71 1j3y h ALA 79 Ca -0.19 -0.18 0.00 0.00 0.00 0.00 0.00 54.91 54.54 1j3y h ALA 79 Cb 2.05 -0.19 0.00 0.00 0.00 0.00 0.00 17.79 19.65 1j3y h ALA 79 CO 0.23 0.47 0.00 1.28 0.00 0.00 0.00 179.25 181.23 1j3y n LEU 80 N -4.30 4.17 -0.16 0.00 4.77 0.11 -4.69 117.00 116.90 1j3y n LEU 80 Ca 0.03 -2.13 -0.03 0.00 -0.03 0.00 0.00 56.01 53.85 1j3y n LEU 80 Cb 0.21 -0.51 0.07 0.00 -2.33 0.00 0.00 43.42 40.85 1j3y n LEU 80 CO 0.39 0.93 0.96 -1.28 -1.33 0.00 0.00 177.39 177.06 1j3y h SER 81 N 4.15 0.16 -0.63 -1.43 0.87 -1.36 0.18 113.55 115.49 1j3y h SER 81 Ca 0.00 0.07 -0.01 0.00 -1.23 0.00 0.00 61.79 60.62 1j3y h SER 81 Cb 1.12 0.06 -0.03 0.00 -0.44 0.00 0.00 62.40 63.11 1j3y h SER 81 CO 0.07 0.11 0.37 0.00 -0.53 0.00 0.00 176.83 176.85 1j3y h ALA 82 N 1.35 0.80 -0.32 6.23 0.00 -1.85 -1.51 119.26 123.95 1j3y h ALA 82 Ca 0.25 -0.09 -0.11 0.00 0.00 0.00 0.00 54.91 54.96 1j3y h ALA 82 Cb 0.28 -0.25 -0.01 0.00 0.00 0.00 0.00 17.79 17.81 1j3y h ALA 82 CO -0.26 0.29 -0.27 1.25 0.00 0.00 0.00 179.25 180.26 1j3y h LEU 83 N 0.85 0.67 -0.42 0.00 5.85 -1.64 -1.35 115.31 119.27 1j3y h LEU 83 Ca 0.22 -0.25 -0.03 0.00 0.84 0.00 0.00 57.88 58.66 1j3y h LEU 83 Cb -0.00 -0.19 -0.02 0.00 0.37 0.00 0.00 40.66 40.83 1j3y h LEU 83 CO -0.04 0.91 0.15 0.28 -0.34 0.00 0.00 178.44 179.40 1j3y h SER 84 N 0.57 0.60 -0.59 1.25 0.02 -0.35 -1.52 113.55 113.53 1j3y h SER 84 Ca 0.07 -0.19 0.04 0.00 -0.84 0.00 0.00 61.79 60.88 1j3y h SER 84 Cb 0.75 -0.16 -0.04 0.00 0.14 0.00 0.00 62.40 63.09 1j3y h SER 84 CO 0.06 0.62 0.33 0.44 -1.14 0.00 0.00 176.83 177.15 1j3y h ASP 85 N 0.53 0.52 -0.24 3.07 3.32 -1.07 -0.70 116.42 121.84 1j3y h ASP 85 Ca 0.14 0.02 -0.01 0.00 0.02 0.00 0.00 57.03 57.20 1j3y h ASP 85 Cb 0.23 -0.09 -0.01 0.00 0.22 0.00 0.00 39.33 39.68 1j3y h ASP 85 CO -0.01 0.35 0.13 0.25 -1.72 0.00 0.00 179.24 178.24 1j3y h LEU 86 N 0.64 0.30 -0.37 1.55 5.85 -0.98 0.64 115.31 122.95 1j3y h LEU 86 Ca 0.25 -0.09 -0.12 0.00 0.84 0.00 0.00 57.88 58.76 1j3y h LEU 86 Cb 0.10 -0.08 -0.01 0.00 0.37 0.00 0.00 40.66 41.04 1j3y h LEU 86 CO -0.14 0.31 -0.23 0.45 -0.34 0.00 0.00 178.44 178.48 1j3y h HIS 87 N 0.27 0.94 -0.56 1.25 3.86 -1.12 -0.58 115.15 119.22 1j3y h HIS 87 Ca 0.08 -0.25 -0.10 0.00 -1.16 0.00 0.00 60.37 58.95 1j3y h HIS 87 Cb 0.07 -0.21 -0.02 0.00 1.06 0.00 0.00 27.41 28.31 1j3y h HIS 87 CO -0.03 1.01 -0.03 0.00 0.86 0.00 0.00 177.93 179.75 1j3y h ALA 88 N 0.78 0.76 0.00 2.45 0.00 -0.93 0.23 119.26 122.55 1j3y h ALA 88 Ca 0.08 -0.31 -0.17 0.00 0.00 0.00 0.00 54.91 54.50 1j3y h ALA 88 Cb 0.80 -0.21 -0.03 0.00 0.00 0.00 0.00 17.79 18.35 1j3y h ALA 88 CO 0.06 0.61 -1.64 0.72 0.00 0.00 0.00 179.25 179.00 1j3y n HIS 89 N -4.22 0.00 -0.10 0.00 8.25 0.20 -4.32 115.22 115.04 1j3y n HIS 89 Ca 0.02 0.00 -0.12 0.00 -0.26 0.00 0.00 57.72 57.35 1j3y n HIS 89 Cb 0.35 -0.45 -0.04 0.00 1.12 0.00 0.00 29.99 30.97 1j3y n HIS 89 CO 0.00 0.00 0.00 1.17 0.64 0.00 0.00 176.34 178.15 1j3y n LYS 90 N -2.47 0.53 0.04 -0.41 3.00 -0.67 -4.67 118.16 113.51 1j3y n LYS 90 Ca -0.17 0.25 -0.19 0.00 -0.00 0.00 0.00 58.31 58.20 1j3y n LYS 90 Cb 0.78 -1.47 -0.10 0.00 0.00 0.00 0.00 35.03 34.24 1j3y n LYS 90 CO 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 177.40 177.33 1j3y h LEU 91 N -1.00 0.88 -1.24 3.14 3.38 -1.27 -3.48 115.31 115.72 1j3y h LEU 91 Ca -0.13 -0.70 -0.42 0.00 0.09 0.00 0.00 57.88 56.72 1j3y h LEU 91 Cb 1.07 -0.27 0.06 0.00 0.09 0.00 0.00 40.66 41.61 1j3y h LEU 91 CO -0.08 1.50 -0.76 0.54 0.09 0.00 0.00 178.44 179.73 1j3y n ARG 92 N -3.85 -6.17 -2.31 1.13 1.74 0.79 -4.93 116.66 103.06 1j3y n ARG 92 Ca -0.10 0.70 -0.42 0.00 -0.77 0.00 0.00 57.85 57.25 1j3y n ARG 92 Cb 0.87 -5.57 -0.03 0.00 -1.02 0.00 0.00 32.46 26.71 1j3y n ARG 92 CO 0.00 0.00 0.00 0.08 -1.52 0.00 0.00 177.63 176.19 1j3y s VAL 93 N -3.40 3.79 0.18 1.55 1.01 -1.22 -4.94 120.40 117.38 1j3y s VAL 93 Ca 0.39 1.25 -0.33 0.00 0.00 0.00 0.00 61.98 63.29 1j3y s VAL 93 Cb -0.19 -3.80 -0.13 0.00 0.00 0.00 0.00 36.38 32.26 1j3y s VAL 93 CO 0.79 0.06 1.61 -0.67 0.00 0.00 0.00 175.10 176.89 1j3y n ASP 94 N 4.44 3.35 -0.06 3.32 -0.08 -1.26 -4.81 116.55 121.45 1j3y n ASP 94 Ca 0.11 1.08 0.25 0.00 -1.51 0.00 0.00 54.79 54.72 1j3y n ASP 94 Cb 0.45 -1.47 0.65 0.00 2.34 0.00 0.00 41.12 43.09 1j3y n ASP 94 CO 0.00 0.00 0.00 -0.65 0.12 0.00 0.00 177.20 176.67 1j3y h PRO 95 N 6.06 0.00 0.00 -0.67 0.11 -1.98 -1.52 132.00 134.00 1j3y h PRO 95 Ca -0.44 0.00 -0.00 0.00 0.11 0.00 0.00 66.00 65.67 1j3y h PRO 95 Cb 1.24 0.00 -0.00 0.00 0.11 0.00 0.00 31.00 32.35 1j3y h PRO 95 CO 0.90 0.00 -0.00 -0.39 -0.21 0.00 0.00 178.00 178.30 1j3y h VAL 96 N 0.00 0.01 0.00 3.15 -1.51 -2.03 -2.88 116.25 112.99 1j3y h VAL 96 Ca 0.34 -0.26 -0.04 0.00 -1.23 0.00 0.00 66.70 65.51 1j3y h VAL 96 Cb 1.82 1.26 -0.01 0.00 -2.13 0.00 0.00 31.29 32.23 1j3y h VAL 96 CO -0.00 0.00 -0.17 0.78 -1.23 0.00 0.00 177.57 176.94 1j3y h ASN 97 N 0.00 0.00 -0.19 4.19 4.21 -1.63 -3.26 115.58 118.91 1j3y h ASN 97 Ca -0.00 0.00 -0.07 0.00 1.21 0.00 0.00 56.30 57.44 1j3y h ASN 97 Cb 0.26 0.00 -0.02 0.00 -1.12 0.00 0.00 38.32 37.44 1j3y h ASN 97 CO 0.00 0.17 -0.08 -0.26 -1.29 0.00 0.00 177.43 175.98 1j3y h PHE 98 N 0.00 0.56 0.00 1.19 -1.00 -1.71 -1.47 116.94 114.52 1j3y h PHE 98 Ca -0.00 -0.08 -0.07 0.00 2.81 0.00 0.00 57.97 60.64 1j3y h PHE 98 Cb 0.90 -0.16 -0.01 0.00 3.61 0.00 0.00 35.95 40.29 1j3y h PHE 98 CO 0.00 0.60 -0.31 1.57 -1.61 0.00 0.00 178.31 178.56 1j3y h LYS 99 N 0.50 0.00 -0.16 1.51 2.10 -1.77 -1.03 116.57 117.71 1j3y h LYS 99 Ca 0.10 0.00 -0.05 0.00 -2.00 0.00 0.00 60.65 58.70 1j3y h LYS 99 Cb 0.44 0.00 -0.00 0.00 -0.90 0.00 0.00 32.23 31.77 1j3y h LYS 99 CO 0.02 0.31 -0.10 -0.07 -2.00 0.00 0.00 179.45 177.62 1j3y h LEU 100 N 0.00 0.37 -0.67 7.07 3.38 -1.43 -1.23 115.31 122.81 1j3y h LEU 100 Ca -0.00 -0.43 -0.10 0.00 0.09 0.00 0.00 57.88 57.43 1j3y h LEU 100 Cb 0.57 -0.10 -0.02 0.00 0.09 0.00 0.00 40.66 41.20 1j3y h LEU 100 CO 0.04 0.72 -0.07 0.25 0.09 0.00 0.00 178.44 179.47 1j3y h LEU 101 N 0.02 0.95 -0.54 1.67 5.85 -1.34 -1.74 115.31 120.19 1j3y h LEU 101 Ca 0.03 -0.29 0.03 0.00 0.84 0.00 0.00 57.88 58.49 1j3y h LEU 101 Cb 0.60 -0.26 -0.04 0.00 0.37 0.00 0.00 40.66 41.33 1j3y h LEU 101 CO 0.03 1.05 0.31 0.28 -0.34 0.00 0.00 178.44 179.77 1j3y h SER 102 N 0.87 0.48 -0.71 1.25 0.02 -1.12 0.20 113.55 114.54 1j3y h SER 102 Ca 0.15 0.01 -0.06 0.00 -0.84 0.00 0.00 61.79 61.05 1j3y h SER 102 Cb 0.61 -0.09 -0.03 0.00 0.14 0.00 0.00 62.40 63.03 1j3y h SER 102 CO 0.04 0.34 0.22 -0.74 -1.14 0.00 0.00 176.83 175.55 1j3y h HIS 103 N 0.61 1.16 -0.01 3.45 -0.00 -0.98 -1.55 115.15 117.82 1j3y h HIS 103 Ca 0.22 -0.12 -0.14 0.00 -0.00 0.00 0.00 60.37 60.34 1j3y h HIS 103 Cb 0.06 -0.34 -0.02 0.00 -0.00 0.00 0.00 27.41 27.12 1j3y h HIS 103 CO -0.07 0.92 -0.65 0.00 -0.00 0.00 0.00 177.93 178.13 1j3y h LEU 105 N 0.04 0.57 -0.46 0.00 -0.00 -0.32 -1.23 115.31 113.92 1j3y h LEU 105 Ca -0.01 -0.08 -0.01 0.00 -0.00 0.00 0.00 57.88 57.78 1j3y h LEU 105 Cb 1.15 -0.15 -0.02 0.00 -0.00 0.00 0.00 40.66 41.64 1j3y h LEU 105 CO 0.09 0.49 0.27 -0.07 -0.00 0.00 0.00 178.44 179.22 1j3y h LEU 106 N 0.61 0.56 -0.69 1.67 3.38 -0.73 -0.79 115.31 119.33 1j3y h LEU 106 Ca 0.16 -0.07 0.04 0.00 0.09 0.00 0.00 57.88 58.11 1j3y h LEU 106 Cb 0.04 -0.14 -0.05 0.00 0.09 0.00 0.00 40.66 40.60 1j3y h LEU 106 CO -0.03 0.47 0.41 0.58 0.09 0.00 0.00 178.44 179.97 1j3y h VAL 107 N 0.61 1.04 -0.41 1.22 2.07 -1.03 0.14 116.25 119.88 1j3y h VAL 107 Ca 0.16 -0.27 -0.02 0.00 0.82 0.00 0.00 66.70 67.39 1j3y h VAL 107 Cb 0.02 0.18 -0.02 0.00 -1.52 0.00 0.00 31.29 29.95 1j3y h VAL 107 CO -0.03 0.14 0.17 0.74 0.02 0.00 0.00 177.57 178.61 1j3y h THR 108 N 0.78 1.19 -0.53 2.57 2.02 -0.90 -0.98 112.91 117.07 1j3y h THR 108 Ca 0.29 -0.59 -0.04 0.00 0.77 0.00 0.00 66.41 66.85 1j3y h THR 108 Cb 0.10 0.82 -0.02 0.00 -1.74 0.00 0.00 68.15 67.31 1j3y h THR 108 CO -0.14 0.21 0.19 -0.07 0.37 0.00 0.00 175.52 176.08 1j3y h LEU 109 N 0.51 0.75 -1.03 2.58 3.38 -0.73 -2.48 115.31 118.29 1j3y h LEU 109 Ca 0.14 -0.19 0.06 0.00 0.09 0.00 0.00 57.88 57.98 1j3y h LEU 109 Cb 0.18 -0.20 -0.06 0.00 0.09 0.00 0.00 40.66 40.67 1j3y h LEU 109 CO -0.01 0.74 0.64 0.00 0.09 0.00 0.00 178.44 179.90 1j3y h ALA 110 N 1.04 1.40 0.00 1.53 0.00 -0.45 0.16 119.26 122.94 1j3y h ALA 110 Ca 0.17 -0.03 0.00 0.00 0.00 0.00 0.00 54.91 55.05 1j3y h ALA 110 Cb 0.24 -0.32 0.00 0.00 0.00 0.00 0.00 17.79 17.71 1j3y h ALA 110 CO -0.01 0.46 0.00 0.00 0.00 0.00 0.00 179.25 179.70 1j3y h ALA 111 N 1.45 1.00 0.00 0.00 0.00 -0.75 -3.25 119.26 117.72 1j3y h ALA 111 Ca 0.42 0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.33 1j3y h ALA 111 Cb 0.13 0.00 0.00 0.00 0.00 0.00 0.00 17.79 17.92 1j3y h ALA 111 CO -0.16 0.00 -0.84 0.72 0.00 0.00 0.00 179.25 178.97 1j3y n HIS 112 N -3.03 0.00 -3.20 0.00 -0.00 -0.85 -4.85 115.22 103.29 1j3y n HIS 112 Ca 0.01 0.00 -0.27 0.00 -0.00 0.00 0.00 57.72 57.46 1j3y n HIS 112 Cb 0.33 -0.08 -0.06 0.00 -0.00 0.00 0.00 29.99 30.18 1j3y n HIS 112 CO 0.00 0.00 0.00 1.28 -0.00 0.00 0.00 176.34 177.62 1j3y n LEU 113 N -1.46 3.90 -0.22 2.41 4.77 0.50 -4.95 117.00 121.94 1j3y n LEU 113 Ca -0.00 -5.52 -0.06 0.00 -0.03 0.00 0.00 56.01 50.40 1j3y n LEU 113 Cb 0.14 -0.55 -0.01 0.00 -2.33 0.00 0.00 43.42 40.67 1j3y n LEU 113 CO 0.14 2.19 0.60 1.55 -1.33 0.00 0.00 177.39 180.54 1j3y h PRO 114 N 3.63 -0.17 -0.05 3.23 0.13 -1.85 -1.46 132.00 135.47 1j3y h PRO 114 Ca 0.16 0.01 -0.22 0.00 -0.87 0.00 0.00 66.00 65.08 1j3y h PRO 114 Cb 0.61 0.04 0.01 0.00 0.13 0.00 0.00 31.00 31.78 1j3y h PRO 114 CO 0.81 -0.11 -0.87 0.00 -0.23 0.00 0.00 178.00 177.60 1j3y h ALA 115 N 0.89 0.37 0.00 -0.56 0.00 -1.96 -3.35 119.26 114.64 1j3y h ALA 115 Ca 0.22 -0.66 -0.07 0.00 0.00 0.00 0.00 54.91 54.40 1j3y h ALA 115 Cb 0.56 -0.02 -0.01 0.00 0.00 0.00 0.00 17.79 18.32 1j3y h ALA 115 CO -0.71 0.75 -0.76 1.05 0.00 0.00 0.00 179.25 179.58 1j3y h GLU 116 N 0.34 0.00 -3.02 0.00 9.09 -1.88 -3.38 114.58 115.73 1j3y h GLU 116 Ca -0.07 0.00 -0.69 0.00 0.05 0.00 0.00 59.36 58.65 1j3y h GLU 116 Cb 1.49 0.00 -0.01 0.00 -1.65 0.00 0.00 28.75 28.58 1j3y h GLU 116 CO 0.16 0.21 3.48 0.34 0.05 0.00 0.00 179.01 183.26 1j3y n PHE 117 N -2.97 2.56 -1.62 2.06 7.35 -0.58 -4.72 117.46 119.54 1j3y n PHE 117 Ca -0.01 -3.03 -0.30 0.00 -0.76 0.00 0.00 57.45 53.35 1j3y n PHE 117 Cb 0.67 -2.36 0.10 0.00 0.35 0.00 0.00 39.48 38.24 1j3y n PHE 117 CO 0.00 0.00 0.00 0.95 -0.76 0.00 0.00 176.76 176.95 1j3y s THR 118 N 1.55 2.75 0.22 -2.13 -4.23 -1.26 -4.75 115.64 107.79 1j3y s THR 118 Ca 0.64 0.24 -0.08 0.00 -1.18 0.00 0.00 61.69 61.31 1j3y s THR 118 Cb 0.18 -3.04 0.16 0.00 1.34 0.00 0.00 72.50 71.14 1j3y s THR 118 CO -0.07 -0.32 1.81 -0.65 -0.54 0.00 0.00 174.62 174.86 1j3y h PRO 119 N -1.14 0.71 -0.78 3.99 0.11 -1.98 0.46 132.00 133.37 1j3y h PRO 119 Ca -0.48 -0.04 -0.05 0.00 0.11 0.00 0.00 66.00 65.54 1j3y h PRO 119 Cb 1.29 -0.16 -0.03 0.00 0.11 0.00 0.00 31.00 32.21 1j3y h PRO 119 CO 0.61 0.47 0.29 0.00 -0.21 0.00 0.00 178.00 179.16 1j3y h ALA 120 N 1.37 1.05 -0.31 -0.75 0.00 -1.96 -1.06 119.26 117.60 1j3y h ALA 120 Ca 0.32 -0.20 -0.13 0.00 0.00 0.00 0.00 54.91 54.90 1j3y h ALA 120 Cb 0.22 -0.30 -0.00 0.00 0.00 0.00 0.00 17.79 17.70 1j3y h ALA 120 CO -0.19 0.66 -0.31 0.28 0.00 0.00 0.00 179.25 179.68 1j3y h VAL 121 N 1.13 1.29 -0.42 0.00 2.07 -1.73 -1.63 116.25 116.96 1j3y h VAL 121 Ca 0.26 -1.48 0.08 0.00 0.82 0.00 0.00 66.70 66.37 1j3y h VAL 121 Cb 0.24 1.53 -0.07 0.00 -1.52 0.00 0.00 31.29 31.47 1j3y h VAL 121 CO -0.02 0.48 0.02 -0.74 0.02 0.00 0.00 177.57 177.34 1j3y h HIS 122 N 0.53 0.02 -0.13 1.57 6.17 -0.76 0.16 115.15 122.71 1j3y h HIS 122 Ca 0.05 0.03 0.03 0.00 0.71 0.00 0.00 60.37 61.19 1j3y h HIS 122 Cb 0.89 0.06 -0.03 0.00 2.52 0.00 0.00 27.41 30.84 1j3y h HIS 122 CO 0.07 -0.06 -0.08 0.00 0.71 0.00 0.00 177.93 178.56 1j3y h ALA 123 N 1.36 0.02 -0.30 5.26 0.00 -1.02 -0.69 119.26 123.89 1j3y h ALA 123 Ca 0.21 0.05 -0.00 0.00 0.00 0.00 0.00 54.91 55.17 1j3y h ALA 123 Cb 0.29 0.19 -0.01 0.00 0.00 0.00 0.00 17.79 18.26 1j3y h ALA 123 CO -0.33 -0.53 0.18 0.77 0.00 0.00 0.00 179.25 179.34 1j3y h SER 124 N -0.09 0.36 -0.67 0.00 0.02 -0.73 -1.72 113.55 110.72 1j3y h SER 124 Ca 0.08 -0.06 -0.03 0.00 -0.84 0.00 0.00 61.79 60.94 1j3y h SER 124 Cb 0.20 -0.09 -0.03 0.00 0.14 0.00 0.00 62.40 62.62 1j3y h SER 124 CO -0.18 0.31 0.30 -0.07 -1.14 0.00 0.00 176.83 176.05 1j3y h LEU 125 N 0.38 0.92 -0.51 5.07 3.38 -0.51 -0.23 115.31 123.81 1j3y h LEU 125 Ca 0.11 -0.12 -0.06 0.00 0.09 0.00 0.00 57.88 57.90 1j3y h LEU 125 Cb 0.02 -0.24 -0.02 0.00 0.09 0.00 0.00 40.66 40.52 1j3y h LEU 125 CO -0.02 0.81 0.08 -0.78 0.09 0.00 0.00 178.44 178.62 1j3y h ASP 126 N 1.00 0.81 -0.59 -0.43 3.58 -0.82 -0.10 116.42 119.87 1j3y h ASP 126 Ca 0.24 -0.26 -0.02 0.00 0.42 0.00 0.00 57.03 57.41 1j3y h ASP 126 Cb 0.16 -0.21 -0.03 0.00 1.72 0.00 0.00 39.33 40.97 1j3y h ASP 126 CO -0.02 0.86 0.30 0.11 -2.88 0.00 0.00 179.24 177.61 1j3y h LYS 127 N 0.72 0.84 -0.20 0.28 1.57 -0.97 -0.82 116.57 117.98 1j3y h LYS 127 Ca 0.15 -0.11 -0.00 0.00 -1.87 0.00 0.00 60.65 58.82 1j3y h LYS 127 Cb 0.40 -0.16 -0.01 0.00 0.08 0.00 0.00 32.23 32.54 1j3y h LYS 127 CO 0.01 0.67 0.12 0.35 -0.57 0.00 0.00 179.45 180.03 1j3y h PHE 128 N 0.80 0.26 -0.18 -1.35 3.57 -0.65 -0.11 116.94 119.29 1j3y h PHE 128 Ca 0.20 -0.00 -0.09 0.00 3.53 0.00 0.00 57.97 61.62 1j3y h PHE 128 Cb 0.09 -0.09 -0.01 0.00 2.79 0.00 0.00 35.95 38.73 1j3y h PHE 128 CO -0.00 0.21 -0.28 -0.07 -2.23 0.00 0.00 178.31 175.94 1j3y h LEU 129 N 0.24 0.34 -0.80 0.59 3.38 -0.94 0.54 115.31 118.67 1j3y h LEU 129 Ca 0.07 -0.11 -0.04 0.00 0.09 0.00 0.00 57.88 57.88 1j3y h LEU 129 Cb 0.02 -0.09 -0.04 0.00 0.09 0.00 0.00 40.66 40.64 1j3y h LEU 129 CO -0.01 0.62 0.33 0.00 0.09 0.00 0.00 178.44 179.46 1j3y h ALA 130 N 1.41 1.04 -0.40 1.53 0.00 -0.88 -0.83 119.26 121.14 1j3y h ALA 130 Ca 0.04 -0.19 -0.06 0.00 0.00 0.00 0.00 54.91 54.70 1j3y h ALA 130 Cb 0.65 -0.31 -0.01 0.00 0.00 0.00 0.00 17.79 18.11 1j3y h ALA 130 CO 0.05 0.66 0.01 1.03 0.00 0.00 0.00 179.25 181.00 1j3y h SER 131 N 1.16 0.68 -0.71 0.00 0.87 -0.30 0.28 113.55 115.54 1j3y h SER 131 Ca 0.27 -0.30 0.01 0.00 -1.23 0.00 0.00 61.79 60.53 1j3y h SER 131 Cb 0.21 -0.18 -0.04 0.00 -0.44 0.00 0.00 62.40 61.95 1j3y h SER 131 CO -0.02 0.82 0.47 0.58 -0.53 0.00 0.00 176.83 178.15 1j3y h VAL 132 N 0.53 1.18 -0.59 2.23 2.07 -0.77 -0.87 116.25 120.02 1j3y h VAL 132 Ca 0.11 -0.33 -0.09 0.00 0.82 0.00 0.00 66.70 67.21 1j3y h VAL 132 Cb 0.46 0.13 -0.02 0.00 -1.52 0.00 0.00 31.29 30.34 1j3y h VAL 132 CO 0.02 0.18 0.02 0.28 0.02 0.00 0.00 177.57 178.08 1j3y h SER 133 N 0.96 1.01 -0.23 0.57 0.02 -0.90 -0.58 113.55 114.41 1j3y h SER 133 Ca 0.26 -0.30 0.02 0.00 -0.84 0.00 0.00 61.79 60.94 1j3y h SER 133 Cb -0.10 -0.27 -0.02 0.00 0.14 0.00 0.00 62.40 62.14 1j3y h SER 133 CO -0.06 1.06 0.07 0.74 -1.14 0.00 0.00 176.83 177.50 1j3y h THR 134 N 0.93 0.94 -0.42 -2.27 2.02 -0.60 -1.68 112.91 111.83 1j3y h THR 134 Ca 0.17 -0.06 0.01 0.00 0.77 0.00 0.00 66.41 67.30 1j3y h THR 134 Cb 0.53 0.75 -0.03 0.00 -1.74 0.00 0.00 68.15 67.66 1j3y h THR 134 CO 0.03 0.03 0.26 0.58 0.37 0.00 0.00 175.52 176.79 1j3y h VAL 135 N 0.18 1.06 0.00 3.16 2.07 -0.92 -2.30 116.25 119.51 1j3y h VAL 135 Ca 0.10 -0.18 0.00 0.00 0.82 0.00 0.00 66.70 67.44 1j3y h VAL 135 Cb 0.07 0.50 0.00 0.00 -1.52 0.00 0.00 31.29 30.34 1j3y h VAL 135 CO -0.10 0.10 0.00 -0.07 0.02 0.00 0.00 177.57 177.51 1j3y h LEU 136 N 0.52 0.00 -2.99 2.57 3.38 -0.75 -2.48 115.31 115.57 1j3y h LEU 136 Ca 0.16 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.13 1j3y h LEU 136 Cb -0.02 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.73 1j3y h LEU 136 CO -0.06 0.00 0.00 0.35 0.09 0.00 0.00 178.44 178.82 1j3y n THR 137 N -2.61 1.35 0.50 0.22 -2.24 -0.66 -4.49 114.28 106.34 1j3y n THR 137 Ca -0.00 -1.26 0.13 0.00 -2.27 0.00 0.00 64.05 60.64 1j3y n THR 137 Cb 0.16 0.29 0.39 0.00 -2.10 0.00 0.00 70.33 69.06 1j3y n THR 137 CO 0.00 0.00 0.00 0.77 -0.57 0.00 0.00 175.07 175.27 1j3y h SER 138 N 1.65 0.00 -0.34 3.42 4.64 -0.93 -3.24 113.55 118.75 1j3y h SER 138 Ca 0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 1j3y h SER 138 Cb 0.89 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.98 1j3y h SER 138 CO 0.05 0.00 0.00 0.29 -0.87 0.00 0.00 176.83 176.30 1j3y n LYS 139 N -2.45 2.91 0.19 4.77 5.02 -1.26 -4.73 118.16 122.59 1j3y n LYS 139 Ca 0.04 -2.24 0.04 0.00 -2.02 0.00 0.00 58.31 54.13 1j3y n LYS 139 Cb 0.41 -1.41 0.36 0.00 -0.02 0.00 0.00 35.03 34.37 1j3y n LYS 139 CO 0.00 0.00 0.00 1.88 -0.52 0.00 0.00 177.40 178.76 1j3y h TYR 140 N 2.06 0.00 0.00 2.13 -1.99 -1.88 -3.46 116.97 113.83 1j3y h TYR 140 Ca 0.00 0.00 0.00 0.00 2.00 0.00 0.00 58.73 60.73 1j3y h TYR 140 Cb 0.90 0.00 0.00 0.00 2.00 0.00 0.00 36.73 39.63 1j3y h TYR 140 CO 0.30 0.39 0.00 2.89 -0.00 0.00 0.00 178.16 181.74