#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1si4 s LEU 2 N 0.00 4.43 0.39 7.52 1.43 -1.26 -5.08 118.68 126.11 1si4 s LEU 2 Ca 0.00 1.69 0.01 0.00 -1.03 0.00 0.00 54.13 54.80 1si4 s LEU 2 Cb 0.00 -3.69 -0.02 0.00 0.03 0.00 0.00 46.19 42.51 1si4 s LEU 2 CO 0.00 0.05 0.59 -0.94 0.23 0.00 0.00 176.35 176.28 1si4 s SER 3 N -1.48 6.06 0.23 2.29 1.04 -1.26 -4.94 113.70 115.65 1si4 s SER 3 Ca 0.44 0.30 -0.07 0.00 0.48 0.00 0.00 55.95 57.11 1si4 s SER 3 Cb -0.20 -1.73 0.33 0.00 0.10 0.00 0.00 66.02 64.52 1si4 s SER 3 CO 0.24 -0.48 1.80 -0.65 0.98 0.00 0.00 173.24 175.14 1si4 h PRO 4 N 0.62 0.70 -0.32 4.02 0.11 -1.99 0.21 132.00 135.35 1si4 h PRO 4 Ca -0.48 -0.04 -0.02 0.00 0.11 0.00 0.00 66.00 65.56 1si4 h PRO 4 Cb 1.24 -0.16 -0.02 0.00 0.11 0.00 0.00 31.00 32.17 1si4 h PRO 4 CO 0.59 0.46 0.09 0.00 -0.21 0.00 0.00 178.00 178.93 1si4 h ALA 5 N 1.41 1.56 -0.39 -0.75 0.00 -1.99 -1.21 119.26 117.89 1si4 h ALA 5 Ca 0.35 -0.12 -0.09 0.00 0.00 0.00 0.00 54.91 55.05 1si4 h ALA 5 Cb 0.30 -0.14 -0.01 0.00 0.00 0.00 0.00 17.79 17.94 1si4 h ALA 5 CO -0.23 0.34 -0.13 -0.44 0.00 0.00 0.00 179.25 178.79 1si4 h ASP 6 N 0.46 0.79 0.45 0.00 3.32 -1.03 -2.32 116.42 118.08 1si4 h ASP 6 Ca 0.11 -0.38 -0.06 0.00 0.02 0.00 0.00 57.03 56.73 1si4 h ASP 6 Cb 0.16 -0.22 -0.01 0.00 0.22 0.00 0.00 39.33 39.48 1si4 h ASP 6 CO -0.01 0.99 -0.28 0.11 -1.72 0.00 0.00 179.24 178.33 1si4 h LYS 7 N 0.58 0.00 0.14 3.56 1.57 -0.48 -1.34 116.57 120.59 1si4 h LYS 7 Ca 0.09 0.00 -0.29 0.00 -1.87 0.00 0.00 60.65 58.59 1si4 h LYS 7 Cb 0.66 0.00 0.02 0.00 0.08 0.00 0.00 32.23 32.99 1si4 h LYS 7 CO 0.04 0.28 -1.26 1.15 -0.57 0.00 0.00 179.45 179.09 1si4 h THR 8 N 0.00 1.38 -0.06 -0.16 2.02 -1.10 -2.53 112.91 112.45 1si4 h THR 8 Ca -0.00 -2.74 -0.16 0.00 0.77 0.00 0.00 66.41 64.27 1si4 h THR 8 Cb 0.57 2.83 -0.01 0.00 -1.74 0.00 0.00 68.15 69.81 1si4 h THR 8 CO 0.04 0.82 -0.67 0.78 0.37 0.00 0.00 175.52 176.85 1si4 h ASN 9 N 0.16 0.31 0.58 4.18 2.35 -1.20 -2.23 115.58 119.74 1si4 h ASN 9 Ca -0.17 -0.19 -0.03 0.00 -0.55 0.00 0.00 56.30 55.36 1si4 h ASN 9 Cb 1.95 -0.09 0.01 0.00 0.05 0.00 0.00 38.32 40.23 1si4 h ASN 9 CO 0.22 0.89 -0.28 0.58 -1.65 0.00 0.00 177.43 177.20 1si4 h VAL 10 N 0.19 0.29 -0.32 2.81 2.07 -1.29 0.76 116.25 120.76 1si4 h VAL 10 Ca -0.02 -0.33 0.05 0.00 0.82 0.00 0.00 66.70 67.22 1si4 h VAL 10 Cb 1.21 0.38 -0.05 0.00 -1.52 0.00 0.00 31.29 31.32 1si4 h VAL 10 CO 0.11 0.04 0.04 0.11 0.02 0.00 0.00 177.57 177.88 1si4 h LYS 11 N -1.03 0.14 -0.16 1.57 1.57 -1.50 0.13 116.57 117.28 1si4 h LYS 11 Ca -0.08 -0.01 0.00 0.00 -1.87 0.00 0.00 60.65 58.69 1si4 h LYS 11 Cb 0.66 -0.03 -0.01 0.00 0.08 0.00 0.00 32.23 32.93 1si4 h LYS 11 CO 0.13 0.09 0.11 0.00 -0.57 0.00 0.00 179.45 179.21 1si4 h ALA 12 N 1.25 0.21 0.38 3.86 0.00 -1.44 -0.69 119.26 122.84 1si4 h ALA 12 Ca 0.15 -0.01 -0.01 0.00 0.00 0.00 0.00 54.91 55.04 1si4 h ALA 12 Cb 0.18 -0.06 -0.01 0.00 0.00 0.00 0.00 17.79 17.90 1si4 h ALA 12 CO -0.22 -0.31 -0.30 0.00 0.00 0.00 0.00 179.25 178.41 1si4 h ALA 13 N 1.06 -0.69 0.00 0.00 0.00 -0.32 -1.23 119.26 118.08 1si4 h ALA 13 Ca 0.06 -0.12 -0.01 0.00 0.00 0.00 0.00 54.91 54.84 1si4 h ALA 13 Cb -0.02 0.41 -0.00 0.00 0.00 0.00 0.00 17.79 18.17 1si4 h ALA 13 CO -0.02 -0.91 -0.03 2.35 0.00 0.00 0.00 179.25 180.64 1si4 h TRP 14 N -0.69 0.00 0.05 0.00 -0.00 -0.72 -2.59 115.95 112.00 1si4 h TRP 14 Ca -0.03 0.00 0.00 0.00 -0.00 0.00 0.00 58.89 58.86 1si4 h TRP 14 Cb 0.60 0.00 -0.00 0.00 -0.00 0.00 0.00 29.16 29.75 1si4 h TRP 14 CO -0.15 0.03 -0.04 0.78 -0.00 0.00 0.00 178.44 179.07 1si4 h GLY 15 N 0.34 -0.08 1.52 2.65 0.00 0.12 -1.53 103.07 106.09 1si4 h GLY 15 Ca -0.00 0.04 -0.07 0.00 0.00 0.00 0.00 47.33 47.30 1si4 h GLY 15 CO 0.00 -0.04 -0.06 0.50 0.00 0.00 0.00 176.54 176.94 1si4 h LYS 16 N -0.09 0.58 -0.76 4.80 1.79 -1.20 -1.40 116.57 120.29 1si4 h LYS 16 Ca -0.00 -0.15 0.13 0.00 -2.18 0.00 0.00 60.65 58.45 1si4 h LYS 16 Cb 0.08 -0.07 -0.09 0.00 -1.58 0.00 0.00 32.23 30.57 1si4 h LYS 16 CO -0.00 0.65 0.33 0.28 -1.08 0.00 0.00 179.45 179.63 1si4 h VAL 17 N 0.54 0.70 0.00 0.50 2.07 -1.24 -3.44 116.25 115.38 1si4 h VAL 17 Ca 0.11 -0.17 0.00 0.00 0.82 0.00 0.00 66.70 67.45 1si4 h VAL 17 Cb 0.44 0.16 0.00 0.00 -1.52 0.00 0.00 31.29 30.38 1si4 h VAL 17 CO 0.02 0.09 0.00 0.61 0.02 0.00 0.00 177.57 178.31 1si4 n GLY 18 N -1.32 2.75 0.00 2.17 0.00 -0.53 -0.76 105.19 107.49 1si4 n GLY 18 Ca 0.14 0.09 0.03 0.00 0.00 0.00 0.00 46.02 46.28 1si4 n GLY 18 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1si4 n ALA 19 N 9.02 2.32 0.87 4.61 0.00 -1.26 -2.55 120.51 133.52 1si4 n ALA 19 Ca 0.00 -0.04 0.10 0.00 0.00 0.00 0.00 53.44 53.51 1si4 n ALA 19 Cb 0.00 -1.10 0.07 0.00 0.00 0.00 0.00 19.45 18.42 1si4 n ALA 19 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 177.50 178.22 1si4 n HIS 20 N -0.62 0.00 0.12 0.00 -0.00 0.06 -4.47 115.22 110.31 1si4 n HIS 20 Ca 0.05 0.00 -0.13 0.00 -0.00 0.00 0.00 57.72 57.63 1si4 n HIS 20 Cb 0.02 0.00 -0.08 0.00 -0.00 0.00 0.00 29.99 29.93 1si4 n HIS 20 CO 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 176.34 176.34 1si4 h ALA 21 N 3.99 -0.23 -0.89 -1.41 0.00 -1.54 -1.02 119.26 118.16 1si4 h ALA 21 Ca 0.00 -0.08 0.16 0.00 0.00 0.00 0.00 54.91 54.99 1si4 h ALA 21 Cb 0.84 0.09 -0.16 0.00 0.00 0.00 0.00 17.79 18.56 1si4 h ALA 21 CO 0.00 -0.60 -0.29 0.78 0.00 0.00 0.00 179.25 179.14 1si4 h GLY 22 N -0.30 0.37 1.18 0.00 0.00 -1.84 0.46 103.07 102.95 1si4 h GLY 22 Ca -0.02 0.39 -0.09 0.00 0.00 0.00 0.00 47.33 47.60 1si4 h GLY 22 CO 0.04 -0.28 -0.00 -2.09 0.00 0.00 0.00 176.54 174.20 1si4 h GLU 23 N -0.02 0.98 0.00 4.80 4.81 -1.80 -2.22 114.58 121.13 1si4 h GLU 23 Ca 0.38 -0.30 -0.03 0.00 -0.13 0.00 0.00 59.36 59.28 1si4 h GLU 23 Cb 0.63 -0.10 -0.00 0.00 0.63 0.00 0.00 28.75 29.91 1si4 h GLU 23 CO -0.92 0.97 -0.14 1.88 -0.73 0.00 0.00 179.01 180.07 1si4 h TYR 24 N 0.90 0.00 0.07 0.92 0.05 0.99 -1.84 116.97 118.07 1si4 h TYR 24 Ca 0.16 0.00 -0.25 0.00 0.05 0.00 0.00 58.73 58.70 1si4 h TYR 24 Cb 0.53 0.00 0.00 0.00 1.01 0.00 0.00 36.73 38.27 1si4 h TYR 24 CO 0.03 0.14 -1.09 0.78 -1.05 0.00 0.00 178.16 176.97 1si4 h GLY 25 N 1.50 0.33 1.13 3.88 0.00 0.29 -2.66 103.07 107.54 1si4 h GLY 25 Ca -0.00 -0.71 -0.24 0.00 0.00 0.00 0.00 47.33 46.38 1si4 h GLY 25 CO 0.02 0.62 -0.89 0.00 0.00 0.00 0.00 176.54 176.29 1si4 h ALA 26 N 0.70 0.18 -0.43 3.60 0.00 -1.05 -2.87 119.26 119.39 1si4 h ALA 26 Ca -0.10 -0.64 -0.01 0.00 0.00 0.00 0.00 54.91 54.16 1si4 h ALA 26 Cb 1.78 0.03 -0.02 0.00 0.00 0.00 0.00 17.79 19.58 1si4 h ALA 26 CO 0.18 0.63 0.24 1.49 0.00 0.00 0.00 179.25 181.79 1si4 h GLU 27 N 0.37 0.59 -0.38 0.00 4.81 -1.42 -0.69 114.58 117.86 1si4 h GLU 27 Ca -0.10 -0.06 0.08 0.00 -0.13 0.00 0.00 59.36 59.15 1si4 h GLU 27 Cb 1.54 -0.12 -0.07 0.00 0.63 0.00 0.00 28.75 30.73 1si4 h GLU 27 CO 0.18 0.46 -0.09 0.00 -0.73 0.00 0.00 179.01 178.83 1si4 h ALA 28 N 1.10 0.26 0.18 2.92 0.00 -1.50 0.51 119.26 122.73 1si4 h ALA 28 Ca 0.15 0.14 -0.01 0.00 0.00 0.00 0.00 54.91 55.20 1si4 h ALA 28 Cb 0.04 0.28 0.00 0.00 0.00 0.00 0.00 17.79 18.11 1si4 h ALA 28 CO -0.03 -0.45 -0.08 -0.07 0.00 0.00 0.00 179.25 178.62 1si4 h LEU 29 N 0.01 -0.20 -0.63 0.00 3.38 -1.25 0.47 115.31 117.09 1si4 h LEU 29 Ca 0.18 -0.01 0.11 0.00 0.09 0.00 0.00 57.88 58.25 1si4 h LEU 29 Cb 0.28 0.05 -0.08 0.00 0.09 0.00 0.00 40.66 40.99 1si4 h LEU 29 CO -0.38 -0.12 0.18 -0.08 0.09 0.00 0.00 178.44 178.13 1si4 h GLU 30 N -0.26 0.32 -0.59 1.13 4.81 -0.43 0.36 114.58 119.91 1si4 h GLU 30 Ca -0.02 -0.02 -0.10 0.00 -0.13 0.00 0.00 59.36 59.09 1si4 h GLU 30 Cb 0.20 -0.07 -0.02 0.00 0.63 0.00 0.00 28.75 29.49 1si4 h GLU 30 CO 0.04 0.21 -0.02 0.00 -0.73 0.00 0.00 179.01 178.51 1si4 h ARG 31 N 0.33 1.05 -0.83 1.92 3.08 0.51 -2.24 114.38 118.21 1si4 h ARG 31 Ca 0.33 -0.34 -0.02 0.00 0.07 0.00 0.00 59.98 60.02 1si4 h ARG 31 Cb 0.48 -0.09 -0.04 0.00 0.08 0.00 0.00 29.97 30.40 1si4 h ARG 31 CO -0.38 1.04 0.42 1.98 -1.07 0.00 0.00 179.97 181.97 1si4 h MET 32 N 0.95 1.17 -0.08 0.04 4.05 0.21 -1.53 114.93 119.74 1si4 h MET 32 Ca 0.17 -0.15 -0.13 0.00 -0.28 0.00 0.00 59.70 59.30 1si4 h MET 32 Cb 0.58 -0.22 -0.01 0.00 -0.80 0.00 0.00 31.60 31.14 1si4 h MET 32 CO 0.03 0.88 -0.55 0.74 0.23 0.00 0.00 176.91 178.24 1si4 h PHE 33 N 1.16 0.29 0.07 1.39 0.04 -0.27 -1.32 116.94 118.30 1si4 h PHE 33 Ca 0.29 -0.10 -0.00 0.00 2.80 0.00 0.00 57.97 60.95 1si4 h PHE 33 Cb 0.07 -0.05 0.00 0.00 2.20 0.00 0.00 35.95 38.17 1si4 h PHE 33 CO 0.01 0.73 -0.03 1.25 -0.60 0.00 0.00 178.31 179.67 1si4 h LEU 34 N 0.18 -0.07 -0.52 1.54 5.85 -1.15 -3.16 115.31 117.97 1si4 h LEU 34 Ca 0.00 -0.56 -0.11 0.00 0.84 0.00 0.00 57.88 58.06 1si4 h LEU 34 Cb 1.03 0.02 -0.02 0.00 0.37 0.00 0.00 40.66 42.06 1si4 h LEU 34 CO 0.09 0.60 -0.50 0.28 -0.34 0.00 0.00 178.44 178.56 1si4 h SER 35 N -0.84 0.00 -2.22 1.25 0.02 -1.39 -3.37 113.55 107.01 1si4 h SER 35 Ca -0.01 0.00 -0.59 0.00 -0.84 0.00 0.00 61.79 60.35 1si4 h SER 35 Cb 0.63 0.00 -0.41 0.00 0.14 0.00 0.00 62.40 62.76 1si4 h SER 35 CO 0.01 0.50 -0.81 0.49 -1.14 0.00 0.00 176.83 175.89 1si4 n PHE 36 N -3.43 1.76 -0.33 3.45 3.72 -0.50 -4.99 117.46 117.15 1si4 n PHE 36 Ca 0.00 -3.88 0.27 0.00 -0.05 0.00 0.00 57.45 53.79 1si4 n PHE 36 Cb 0.64 -0.42 0.51 0.00 -0.94 0.00 0.00 39.48 39.26 1si4 n PHE 36 CO 0.00 0.00 0.00 -1.35 -0.05 0.00 0.00 176.76 175.36 1si4 h PRO 37 N 4.33 0.08 0.00 -1.08 0.11 -1.72 -0.82 132.00 132.91 1si4 h PRO 37 Ca 0.15 -0.00 0.00 0.00 0.11 0.00 0.00 66.00 66.26 1si4 h PRO 37 Cb 0.77 -0.02 0.00 0.00 0.11 0.00 0.00 31.00 31.86 1si4 h PRO 37 CO 0.65 0.05 0.02 1.79 -0.21 0.00 0.00 178.00 180.31 1si4 h THR 38 N 0.08 0.00 0.00 -1.15 1.35 -1.92 -2.34 112.91 108.93 1si4 h THR 38 Ca 0.77 0.00 0.00 0.00 -0.55 0.00 0.00 66.41 66.63 1si4 h THR 38 Cb 1.92 0.96 0.00 0.00 -1.73 0.00 0.00 68.15 69.30 1si4 h THR 38 CO -0.75 0.00 0.00 0.71 -0.25 0.00 0.00 175.52 175.23 1si4 h THR 39 N 0.00 0.00 0.00 6.82 1.35 -1.46 -3.07 112.91 116.55 1si4 h THR 39 Ca 0.00 -0.41 -0.00 0.00 -0.55 0.00 0.00 66.41 65.45 1si4 h THR 39 Cb 0.05 1.41 -0.00 0.00 -1.73 0.00 0.00 68.15 67.88 1si4 h THR 39 CO 0.00 0.00 -0.01 0.11 -0.25 0.00 0.00 175.52 175.37 1si4 h LYS 40 N 0.00 0.00 0.00 4.72 1.57 -1.63 -2.97 116.57 118.27 1si4 h LYS 40 Ca 0.00 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.78 1si4 h LYS 40 Cb 0.41 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.72 1si4 h LYS 40 CO 0.00 0.01 0.00 0.25 -0.57 0.00 0.00 179.45 179.14 1si4 n THR 41 N -3.11 1.09 0.76 -0.16 -2.24 -1.16 0.33 114.28 109.79 1si4 n THR 41 Ca -0.00 0.27 0.11 0.00 -2.27 0.00 0.00 64.05 62.16 1si4 n THR 41 Cb 0.27 -1.10 0.08 0.00 -2.10 0.00 0.00 70.33 67.47 1si4 n THR 41 CO 0.00 0.00 0.00 -1.22 -0.57 0.00 0.00 175.07 173.28 1si4 n TYR 42 N -1.42 0.17 -3.05 4.78 4.01 -1.12 -4.39 117.16 116.13 1si4 n TYR 42 Ca 0.03 0.05 -0.23 0.00 -0.16 0.00 0.00 57.90 57.59 1si4 n TYR 42 Cb 0.10 -0.33 -0.04 0.00 -0.31 0.00 0.00 39.34 38.77 1si4 n TYR 42 CO 0.00 0.00 0.00 1.19 -0.46 0.00 0.00 176.86 177.59 1si4 n PHE 43 N -1.77 2.32 -0.01 -0.72 3.01 0.15 -4.97 117.46 115.48 1si4 n PHE 43 Ca 0.03 -3.92 -0.10 0.00 1.01 0.00 0.00 57.45 54.47 1si4 n PHE 43 Cb 0.39 -0.46 -0.05 0.00 -0.01 0.00 0.00 39.48 39.36 1si4 n PHE 43 CO 0.00 0.00 0.00 -1.35 1.01 0.00 0.00 176.76 176.42 1si4 h PRO 44 N 3.00 0.03 -0.00 -1.08 0.11 -1.75 -3.04 132.00 129.27 1si4 h PRO 44 Ca 0.12 -0.00 0.00 0.00 0.11 0.00 0.00 66.00 66.22 1si4 h PRO 44 Cb 0.71 -0.01 0.00 0.00 0.11 0.00 0.00 31.00 31.81 1si4 h PRO 44 CO 0.68 0.02 -0.08 0.72 -0.21 0.00 0.00 178.00 179.12 1si4 n HIS 45 N -5.12 0.00 -1.36 0.65 8.25 -1.26 -4.91 115.22 111.47 1si4 n HIS 45 Ca -0.04 0.00 -0.29 0.00 -0.26 0.00 0.00 57.72 57.12 1si4 n HIS 45 Cb 0.07 -0.14 0.13 0.00 1.12 0.00 0.00 29.99 31.17 1si4 n HIS 45 CO 0.00 0.00 0.00 -0.06 0.64 0.00 0.00 176.34 176.92 1si4 s PHE 46 N -2.37 2.48 -0.46 4.41 0.40 -1.15 -5.01 117.98 116.28 1si4 s PHE 46 Ca 0.32 1.13 -0.07 0.00 -0.60 0.00 0.00 56.93 57.71 1si4 s PHE 46 Cb 0.20 -3.20 0.12 0.00 0.51 0.00 0.00 43.02 40.66 1si4 s PHE 46 CO 0.45 -2.26 0.30 0.34 0.70 0.00 0.00 175.22 174.75 1si4 s ASP 47 N -3.67 5.53 -0.68 1.36 3.68 -1.26 -4.96 116.67 116.68 1si4 s ASP 47 Ca 0.63 -2.01 -0.02 0.00 2.13 0.00 0.00 52.55 53.28 1si4 s ASP 47 Cb -0.16 -1.94 0.45 0.00 -1.45 0.00 0.00 42.92 39.81 1si4 s ASP 47 CO 0.56 -0.62 2.04 0.18 0.13 0.00 0.00 175.17 177.45 1si4 n LEU 48 N 4.72 7.71 -4.84 -1.34 4.77 -1.26 -4.29 117.00 122.47 1si4 n LEU 48 Ca -0.05 -4.31 -0.35 0.00 -0.03 0.00 0.00 56.01 51.28 1si4 n LEU 48 Cb 0.41 -0.98 -0.06 0.00 -2.33 0.00 0.00 43.42 40.46 1si4 n LEU 48 CO 0.39 1.48 0.35 -0.94 -1.33 0.00 0.00 177.39 177.34 1si4 s SER 49 N -1.80 6.90 -0.63 -1.43 1.04 -1.26 -4.92 113.70 111.60 1si4 s SER 49 Ca 0.64 1.26 -0.37 0.00 0.48 0.00 0.00 55.95 57.96 1si4 s SER 49 Cb 0.51 -2.36 -0.18 0.00 0.10 0.00 0.00 66.02 64.09 1si4 s SER 49 CO -0.02 -0.01 2.35 1.57 0.98 0.00 0.00 173.24 178.10 1si4 n HIS 50 N 0.42 1.08 -0.63 5.02 -0.00 -1.26 0.20 115.22 120.05 1si4 n HIS 50 Ca -0.01 0.50 0.00 0.00 0.46 0.00 0.00 57.72 58.67 1si4 n HIS 50 Cb 0.52 -2.39 0.00 0.00 -0.12 0.00 0.00 29.99 28.00 1si4 n HIS 50 CO 0.00 0.00 0.00 0.41 0.46 0.00 0.00 176.34 177.21 1si4 n GLY 51 N 6.89 0.68 3.49 1.57 0.00 -1.26 -5.03 105.19 111.52 1si4 n GLY 51 Ca 0.54 -0.06 -0.40 0.00 0.00 0.00 0.00 46.02 46.10 1si4 n GLY 51 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 1si4 n SER 52 N 0.12 -0.59 0.11 1.61 2.88 0.54 -4.85 113.62 113.45 1si4 n SER 52 Ca 0.00 0.86 -0.02 0.00 -1.33 0.00 0.00 58.87 58.38 1si4 n SER 52 Cb 0.00 -1.18 0.20 0.00 -0.75 0.00 0.00 64.21 62.48 1si4 n SER 52 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1si4 h ALA 53 N 0.69 1.04 -0.56 -1.46 0.00 -1.88 -2.79 119.26 114.29 1si4 h ALA 53 Ca -0.43 -0.48 -0.10 0.00 0.00 0.00 0.00 54.91 53.90 1si4 h ALA 53 Cb 1.39 -0.09 -0.02 0.00 0.00 0.00 0.00 17.79 19.07 1si4 h ALA 53 CO 0.50 0.66 -0.05 0.37 0.00 0.00 0.00 179.25 180.73 1si4 h GLN 54 N 0.12 1.01 -0.47 0.00 4.15 -1.89 -1.95 115.11 116.09 1si4 h GLN 54 Ca 0.00 -0.34 -0.13 0.00 0.77 0.00 0.00 58.65 58.95 1si4 h GLN 54 Cb 0.95 -0.08 -0.01 0.00 0.21 0.00 0.00 27.48 28.54 1si4 h GLN 54 CO 0.07 1.02 -0.21 0.28 -1.93 0.00 0.00 178.83 178.07 1si4 h VAL 55 N 0.91 1.27 -0.34 2.39 2.07 -1.71 -1.68 116.25 119.16 1si4 h VAL 55 Ca 0.15 -1.36 -0.10 0.00 0.82 0.00 0.00 66.70 66.21 1si4 h VAL 55 Cb 0.60 1.12 -0.01 0.00 -1.52 0.00 0.00 31.29 31.49 1si4 h VAL 55 CO 0.04 0.47 -0.17 0.11 0.02 0.00 0.00 177.57 178.04 1si4 h LYS 56 N 0.83 0.72 -0.40 1.57 6.56 -1.37 -0.57 116.57 123.90 1si4 h LYS 56 Ca 0.11 -0.31 -0.12 0.00 -1.06 0.00 0.00 60.65 59.27 1si4 h LYS 56 Cb 0.77 -0.02 -0.01 0.00 -0.57 0.00 0.00 32.23 32.40 1si4 h LYS 56 CO 0.06 0.92 -0.21 0.78 -2.06 0.00 0.00 179.45 178.94 1si4 h GLY 57 N 0.49 0.92 1.27 3.86 0.00 -1.33 -1.54 103.07 106.75 1si4 h GLY 57 Ca 0.08 -0.84 -0.10 0.00 0.00 0.00 0.00 47.33 46.47 1si4 h GLY 57 CO 0.05 0.76 -0.09 0.84 0.00 0.00 0.00 176.54 178.10 1si4 h HIS 58 N 0.66 0.95 -0.86 5.60 6.17 -1.32 -2.08 115.15 124.27 1si4 h HIS 58 Ca 0.09 -0.18 0.04 0.00 0.71 0.00 0.00 60.37 61.03 1si4 h HIS 58 Cb 0.77 -0.24 -0.05 0.00 2.52 0.00 0.00 27.41 30.41 1si4 h HIS 58 CO 0.06 0.91 0.56 0.78 0.71 0.00 0.00 177.93 180.95 1si4 h GLY 59 N 0.97 1.22 1.12 5.26 0.00 -0.88 0.40 103.07 111.17 1si4 h GLY 59 Ca 0.13 -0.41 0.00 0.00 0.00 0.00 0.00 47.33 47.05 1si4 h GLY 59 CO 0.04 0.35 0.57 1.70 0.00 0.00 0.00 176.54 179.20 1si4 h LYS 60 N 1.05 1.17 -0.16 4.80 1.63 -0.60 0.56 116.57 125.02 1si4 h LYS 60 Ca 0.35 -0.08 -0.03 0.00 -0.85 0.00 0.00 60.65 60.03 1si4 h LYS 60 Cb 0.06 -0.26 -0.01 0.00 -0.60 0.00 0.00 32.23 31.43 1si4 h LYS 60 CO -0.11 0.79 -0.02 0.87 -3.45 0.00 0.00 179.45 177.53 1si4 h LYS 61 N 1.21 0.30 -0.46 1.90 1.57 -0.54 -0.86 116.57 119.69 1si4 h LYS 61 Ca 0.32 -0.11 -0.02 0.00 -1.87 0.00 0.00 60.65 58.97 1si4 h LYS 61 Cb -0.11 -0.02 -0.02 0.00 0.08 0.00 0.00 32.23 32.15 1si4 h LYS 61 CO -0.07 0.55 0.19 0.28 -0.57 0.00 0.00 179.45 179.83 1si4 h VAL 62 N 0.03 1.17 0.05 0.50 2.07 -0.99 -1.77 116.25 117.30 1si4 h VAL 62 Ca 0.04 -0.53 0.00 0.00 0.82 0.00 0.00 66.70 67.04 1si4 h VAL 62 Cb 0.43 0.62 -0.01 0.00 -1.52 0.00 0.00 31.29 30.81 1si4 h VAL 62 CO 0.01 0.21 -0.05 0.00 0.02 0.00 0.00 177.57 177.76 1si4 h ALA 63 N 1.56 -0.09 -0.02 1.67 0.00 -0.39 -1.98 119.26 120.01 1si4 h ALA 63 Ca 0.16 -0.01 -0.07 0.00 0.00 0.00 0.00 54.91 54.99 1si4 h ALA 63 Cb 0.12 0.07 -0.01 0.00 0.00 0.00 0.00 17.79 17.97 1si4 h ALA 63 CO -0.02 -0.56 -0.33 -0.44 0.00 0.00 0.00 179.25 177.91 1si4 h ASP 64 N -0.11 0.04 -0.59 0.00 3.32 -0.92 -2.11 116.42 116.06 1si4 h ASP 64 Ca 0.00 -0.01 -0.03 0.00 0.02 0.00 0.00 57.03 57.01 1si4 h ASP 64 Cb 0.11 -0.01 -0.03 0.00 0.22 0.00 0.00 39.33 39.62 1si4 h ASP 64 CO -0.02 0.37 0.25 0.00 -1.72 0.00 0.00 179.24 178.13 1si4 h ALA 65 N 1.63 0.76 -0.35 3.45 0.00 -0.85 -0.84 119.26 123.05 1si4 h ALA 65 Ca 0.00 -0.15 -0.10 0.00 0.00 0.00 0.00 54.91 54.66 1si4 h ALA 65 Cb 0.61 -0.23 -0.01 0.00 0.00 0.00 0.00 17.79 18.16 1si4 h ALA 65 CO 0.04 0.35 -0.16 -0.07 0.00 0.00 0.00 179.25 179.42 1si4 h LEU 66 N 0.80 0.75 -0.39 0.00 3.38 -1.05 0.46 115.31 119.26 1si4 h LEU 66 Ca 0.20 -0.40 0.08 0.00 0.09 0.00 0.00 57.88 57.84 1si4 h LEU 66 Cb 0.17 -0.21 -0.07 0.00 0.09 0.00 0.00 40.66 40.64 1si4 h LEU 66 CO -0.02 0.99 -0.09 0.74 0.09 0.00 0.00 178.44 180.14 1si4 h THR 67 N 0.52 0.61 -0.94 0.22 2.02 -1.09 0.13 112.91 114.38 1si4 h THR 67 Ca 0.08 -0.00 -0.00 0.00 0.77 0.00 0.00 66.41 67.26 1si4 h THR 67 Cb 0.70 0.61 -0.05 0.00 -1.74 0.00 0.00 68.15 67.67 1si4 h THR 67 CO 0.05 0.00 0.58 -1.13 0.37 0.00 0.00 175.52 175.39 1si4 h ASN 68 N 0.00 1.12 -0.88 4.18 -0.00 -0.97 -2.33 115.58 116.70 1si4 h ASN 68 Ca 0.19 -0.06 0.01 0.00 -0.00 0.00 0.00 56.30 56.43 1si4 h ASN 68 Cb 0.28 -0.28 -0.04 0.00 -0.00 0.00 0.00 38.32 38.28 1si4 h ASN 68 CO -0.40 0.85 0.58 0.00 -0.00 0.00 0.00 177.43 178.46 1si4 h ALA 69 N 1.32 1.12 -0.54 1.57 0.00 0.13 -2.78 119.26 120.07 1si4 h ALA 69 Ca 0.34 -0.07 -0.07 0.00 0.00 0.00 0.00 54.91 55.11 1si4 h ALA 69 Cb -0.07 -0.36 -0.02 0.00 0.00 0.00 0.00 17.79 17.34 1si4 h ALA 69 CO -0.06 0.53 0.05 0.28 0.00 0.00 0.00 179.25 180.05 1si4 h VAL 70 N 1.20 1.26 0.00 0.00 2.07 -0.33 -1.66 116.25 118.79 1si4 h VAL 70 Ca 0.32 -1.02 -0.03 0.00 0.82 0.00 0.00 66.70 66.79 1si4 h VAL 70 Cb -0.13 0.86 -0.00 0.00 -1.52 0.00 0.00 31.29 30.49 1si4 h VAL 70 CO -0.07 0.37 -0.14 0.00 0.02 0.00 0.00 177.57 177.75 1si4 h ALA 71 N 0.98 1.39 -0.62 1.67 0.00 -1.30 -2.48 119.26 118.90 1si4 h ALA 71 Ca 0.16 -0.12 -0.44 0.00 0.00 0.00 0.00 54.91 54.51 1si4 h ALA 71 Cb 0.46 -0.02 -0.31 0.00 0.00 0.00 0.00 17.79 17.91 1si4 h ALA 71 CO 0.02 0.17 -0.51 0.72 0.00 0.00 0.00 179.25 179.65 1si4 n HIS 72 N -3.82 2.20 0.00 0.00 -0.00 -1.06 -4.78 115.22 107.76 1si4 n HIS 72 Ca -0.02 -2.13 0.00 0.00 -0.00 0.00 0.00 57.72 55.57 1si4 n HIS 72 Cb 0.24 -0.46 0.00 0.00 -0.00 0.00 0.00 29.99 29.76 1si4 n HIS 72 CO 0.00 0.00 0.00 1.55 -0.00 0.00 0.00 176.34 177.89 1si4 n VAL 73 N -0.84 1.89 0.01 1.59 3.14 -0.65 -2.12 118.33 121.34 1si4 n VAL 73 Ca 0.41 0.48 0.07 0.00 -2.96 0.00 0.00 64.34 62.34 1si4 n VAL 73 Cb 0.90 -1.48 -0.12 0.00 -1.06 0.00 0.00 33.84 32.08 1si4 n VAL 73 CO 0.00 0.00 0.00 0.47 -6.46 0.00 0.00 176.83 170.84 1si4 n ASP 74 N -1.47 0.30 -3.15 6.55 8.00 -1.26 -4.57 116.55 120.95 1si4 n ASP 74 Ca 0.00 0.12 -0.17 0.00 0.71 0.00 0.00 54.79 55.45 1si4 n ASP 74 Cb 0.01 1.28 -0.02 0.00 -0.02 0.00 0.00 41.12 42.38 1si4 n ASP 74 CO 0.00 0.00 0.00 -0.67 -0.39 0.00 0.00 177.20 176.14 1si4 n ASP 75 N -2.50 0.52 0.15 -2.24 4.64 -0.90 -4.98 116.55 111.24 1si4 n ASP 75 Ca -0.08 -3.08 0.01 0.00 -1.38 0.00 0.00 54.79 50.26 1si4 n ASP 75 Cb 0.67 -0.37 0.21 0.00 -1.04 0.00 0.00 41.12 40.59 1si4 n ASP 75 CO 0.00 0.00 0.00 0.24 -0.82 0.00 0.00 177.20 176.62 1si4 h MET 76 N 3.01 0.00 -0.66 -0.67 2.86 -1.74 -2.90 114.93 114.83 1si4 h MET 76 Ca 0.08 0.00 -0.00 0.00 -2.06 0.00 0.00 59.70 57.72 1si4 h MET 76 Cb 0.98 0.00 -0.03 0.00 0.06 0.00 0.00 31.60 32.61 1si4 h MET 76 CO 0.46 0.56 0.41 -1.35 1.06 0.00 0.00 176.91 178.05 1si4 h PRO 77 N 0.00 0.88 -0.41 -0.22 0.11 -1.94 0.24 132.00 130.67 1si4 h PRO 77 Ca -0.01 -0.07 -0.14 0.00 0.11 0.00 0.00 66.00 65.90 1si4 h PRO 77 Cb 1.06 -0.19 -0.01 0.00 0.11 0.00 0.00 31.00 31.97 1si4 h PRO 77 CO 0.07 0.62 -0.28 -0.97 -0.21 0.00 0.00 178.00 177.23 1si4 h ASN 78 N 0.89 0.95 0.86 -2.05 -0.73 -1.97 -2.29 115.58 111.24 1si4 h ASN 78 Ca 0.24 -0.43 -0.12 0.00 1.87 0.00 0.00 56.30 57.86 1si4 h ASN 78 Cb -0.05 -0.26 -0.02 0.00 0.27 0.00 0.00 38.32 38.26 1si4 h ASN 78 CO -0.05 1.18 -0.57 0.00 -0.37 0.00 0.00 177.43 177.62 1si4 h ALA 79 N 0.80 0.85 -0.40 1.57 0.00 -1.29 -3.28 119.26 117.52 1si4 h ALA 79 Ca 0.08 -0.52 0.00 0.00 0.00 0.00 0.00 54.91 54.47 1si4 h ALA 79 Cb 0.86 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 18.55 1si4 h ALA 79 CO 0.08 0.71 0.00 1.28 0.00 0.00 0.00 179.25 181.32 1si4 n LEU 80 N -3.57 3.10 -0.24 0.00 4.77 0.84 -4.67 117.00 117.24 1si4 n LEU 80 Ca -0.00 -1.83 0.22 0.00 -0.03 0.00 0.00 56.01 54.37 1si4 n LEU 80 Cb 0.64 -0.26 0.56 0.00 -2.33 0.00 0.00 43.42 42.03 1si4 n LEU 80 CO 0.41 0.75 1.23 0.77 -1.33 0.00 0.00 177.39 179.22 1si4 h SER 81 N 2.81 0.31 -0.23 -1.43 4.64 -1.48 -0.43 113.55 117.74 1si4 h SER 81 Ca 0.00 0.04 -0.05 0.00 -0.47 0.00 0.00 61.79 61.31 1si4 h SER 81 Cb 0.79 -0.02 -0.01 0.00 -0.31 0.00 0.00 62.40 62.85 1si4 h SER 81 CO 0.00 0.11 -0.06 0.00 -0.87 0.00 0.00 176.83 176.01 1si4 h ALA 82 N 1.60 0.32 0.00 5.18 0.00 -1.87 -1.88 119.26 122.61 1si4 h ALA 82 Ca 0.48 -0.26 0.00 0.00 0.00 0.00 0.00 54.91 55.13 1si4 h ALA 82 Cb 1.36 -0.08 0.00 0.00 0.00 0.00 0.00 17.79 19.07 1si4 h ALA 82 CO -0.15 0.12 0.00 -0.07 0.00 0.00 0.00 179.25 179.14 1si4 h LEU 83 N 0.19 0.00 -0.10 0.00 3.38 -1.57 -2.42 115.31 114.79 1si4 h LEU 83 Ca 0.06 0.00 -0.07 0.00 0.09 0.00 0.00 57.88 57.96 1si4 h LEU 83 Cb 0.52 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.27 1si4 h LEU 83 CO 0.02 0.00 -0.22 -1.28 0.09 0.00 0.00 178.44 177.05 1si4 h SER 84 N 0.00 0.36 -0.93 -0.43 0.87 -1.00 -2.50 113.55 109.92 1si4 h SER 84 Ca 0.00 -0.57 0.08 0.00 -1.23 0.00 0.00 61.79 60.07 1si4 h SER 84 Cb 0.68 -0.10 -0.07 0.00 -0.44 0.00 0.00 62.40 62.47 1si4 h SER 84 CO 0.00 0.87 0.58 -0.78 -0.53 0.00 0.00 176.83 176.97 1si4 h ASP 85 N -0.13 0.90 0.00 6.23 -0.00 -0.88 -1.16 116.42 121.38 1si4 h ASP 85 Ca -0.00 0.03 0.00 0.00 -0.00 0.00 0.00 57.03 57.06 1si4 h ASP 85 Cb 0.82 -0.16 0.00 0.00 -0.00 0.00 0.00 39.33 39.99 1si4 h ASP 85 CO 0.05 0.54 0.00 -0.11 -0.00 0.00 0.00 179.24 179.72 1si4 n LEU 86 N -4.60 0.04 0.23 2.28 7.94 -0.98 -1.66 117.00 120.25 1si4 n LEU 86 Ca 0.15 0.77 0.06 0.00 -1.11 0.00 0.00 56.01 55.87 1si4 n LEU 86 Cb 0.24 -0.48 0.51 0.00 0.53 0.00 0.00 43.42 44.22 1si4 n LEU 86 CO 0.30 -0.48 0.92 0.45 -1.11 0.00 0.00 177.39 177.46 1si4 h HIS 87 N 0.00 0.00 0.04 1.96 3.86 -1.51 0.19 115.15 119.69 1si4 h HIS 87 Ca 0.00 -0.00 -0.38 0.00 -1.16 0.00 0.00 60.37 58.83 1si4 h HIS 87 Cb 0.00 -0.00 -0.05 0.00 1.06 0.00 0.00 27.41 28.42 1si4 h HIS 87 CO 0.13 0.17 -2.21 0.00 0.86 0.00 0.00 177.93 176.87 1si4 n ALA 88 N -2.51 1.16 0.05 2.45 0.00 -0.44 -1.04 120.51 120.18 1si4 n ALA 88 Ca -0.02 -0.89 -0.22 0.00 0.00 0.00 0.00 53.44 52.31 1si4 n ALA 88 Cb 0.23 -0.28 -0.14 0.00 0.00 0.00 0.00 19.45 19.26 1si4 n ALA 88 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.50 177.95 1si4 h HIS 89 N -0.28 0.58 0.01 0.00 3.86 -1.32 -3.32 115.15 114.67 1si4 h HIS 89 Ca -0.53 -0.43 -0.35 0.00 -1.16 0.00 0.00 60.37 57.90 1si4 h HIS 89 Cb 1.82 -0.02 -0.05 0.00 1.06 0.00 0.00 27.41 30.21 1si4 h HIS 89 CO 0.03 1.54 -1.92 1.63 0.86 0.00 0.00 177.93 180.07 1si4 n LYS 90 N -3.87 0.59 0.09 2.45 5.02 -0.76 -4.59 118.16 117.10 1si4 n LYS 90 Ca -0.22 0.40 0.01 0.00 -2.02 0.00 0.00 58.31 56.48 1si4 n LYS 90 Cb 0.95 -1.63 -0.03 0.00 -0.02 0.00 0.00 35.03 34.31 1si4 n LYS 90 CO 0.00 0.00 0.00 -0.07 -0.52 0.00 0.00 177.40 176.81 1si4 h LEU 91 N -0.87 0.00 -1.98 -0.35 3.38 -0.79 -3.48 115.31 111.22 1si4 h LEU 91 Ca -0.52 0.00 -0.46 0.00 0.09 0.00 0.00 57.88 56.99 1si4 h LEU 91 Cb 1.52 0.00 0.01 0.00 0.09 0.00 0.00 40.66 42.28 1si4 h LEU 91 CO -0.27 0.58 -0.87 0.54 0.09 0.00 0.00 178.44 178.51 1si4 n ARG 92 N -3.13 -3.75 -2.21 1.13 1.74 -0.71 -4.89 116.66 104.85 1si4 n ARG 92 Ca -0.02 0.50 -0.43 0.00 -0.77 0.00 0.00 57.85 57.13 1si4 n ARG 92 Cb 0.79 -4.77 -0.02 0.00 -1.02 0.00 0.00 32.46 27.44 1si4 n ARG 92 CO 0.00 0.00 0.00 0.08 -1.52 0.00 0.00 177.63 176.19 1si4 s VAL 93 N -3.79 3.91 0.17 1.55 1.01 -0.20 -4.98 120.40 118.07 1si4 s VAL 93 Ca 0.05 1.11 -0.32 0.00 0.00 0.00 0.00 61.98 62.82 1si4 s VAL 93 Cb -0.02 -3.71 -0.11 0.00 0.00 0.00 0.00 36.38 32.54 1si4 s VAL 93 CO 0.85 -0.09 1.78 -0.62 0.00 0.00 0.00 175.10 177.02 1si4 s ASP 94 N 2.66 6.39 0.62 3.32 -1.08 -1.26 -4.86 116.67 122.45 1si4 s ASP 94 Ca 0.64 2.84 0.28 0.00 -0.52 0.00 0.00 52.55 55.79 1si4 s ASP 94 Cb -0.28 -2.58 1.44 0.00 -1.46 0.00 0.00 42.92 40.03 1si4 s ASP 94 CO 0.23 -1.00 1.84 -0.65 0.52 0.00 0.00 175.17 176.10 1si4 h PRO 95 N 7.62 0.00 -0.40 4.34 0.11 -1.95 -1.78 132.00 139.96 1si4 h PRO 95 Ca -0.44 0.00 -0.04 0.00 0.11 0.00 0.00 66.00 65.62 1si4 h PRO 95 Cb 1.21 0.00 -0.02 0.00 0.11 0.00 0.00 31.00 32.30 1si4 h PRO 95 CO 0.96 0.00 0.06 -0.24 -0.21 0.00 0.00 178.00 178.57 1si4 h VAL 96 N 0.00 1.19 -0.25 3.15 3.04 -2.02 -2.40 116.25 118.97 1si4 h VAL 96 Ca 0.14 -0.72 -0.04 0.00 -1.01 0.00 0.00 66.70 65.07 1si4 h VAL 96 Cb 1.12 0.83 -0.01 0.00 -2.01 0.00 0.00 31.29 31.21 1si4 h VAL 96 CO -0.00 0.26 -0.01 0.78 -1.01 0.00 0.00 177.57 177.59 1si4 h ASN 97 N 0.58 0.35 -0.29 3.17 4.21 -1.69 -2.40 115.58 119.51 1si4 h ASN 97 Ca 0.13 -0.05 -0.11 0.00 1.21 0.00 0.00 56.30 57.48 1si4 h ASN 97 Cb 0.27 -0.09 -0.01 0.00 -1.12 0.00 0.00 38.32 37.37 1si4 h ASN 97 CO 0.00 0.41 -0.21 -0.26 -1.29 0.00 0.00 177.43 176.09 1si4 h PHE 98 N 0.37 0.85 -0.60 1.19 -1.00 -1.58 -0.76 116.94 115.42 1si4 h PHE 98 Ca 0.08 -0.19 -0.05 0.00 2.81 0.00 0.00 57.97 60.63 1si4 h PHE 98 Cb 0.26 -0.21 -0.03 0.00 3.61 0.00 0.00 35.95 39.58 1si4 h PHE 98 CO 0.01 0.90 0.18 0.87 -1.61 0.00 0.00 178.31 178.65 1si4 h LYS 99 N 0.67 0.90 -0.56 1.51 1.57 -1.42 0.42 116.57 119.66 1si4 h LYS 99 Ca 0.10 -0.18 -0.03 0.00 -1.87 0.00 0.00 60.65 58.66 1si4 h LYS 99 Cb 0.71 -0.14 -0.02 0.00 0.08 0.00 0.00 32.23 32.86 1si4 h LYS 99 CO 0.05 0.79 0.21 -0.07 -0.57 0.00 0.00 179.45 179.86 1si4 h LEU 100 N 0.88 0.78 -0.12 2.94 3.38 -1.08 -0.31 115.31 121.77 1si4 h LEU 100 Ca 0.20 -0.18 -0.06 0.00 0.09 0.00 0.00 57.88 57.92 1si4 h LEU 100 Cb 0.27 -0.20 -0.00 0.00 0.09 0.00 0.00 40.66 40.81 1si4 h LEU 100 CO -0.01 0.74 -0.18 0.25 0.09 0.00 0.00 178.44 179.34 1si4 h LEU 101 N 0.76 0.37 -1.04 1.67 5.85 -0.30 -1.87 115.31 120.75 1si4 h LEU 101 Ca 0.18 -0.52 0.07 0.00 0.84 0.00 0.00 57.88 58.46 1si4 h LEU 101 Cb 0.22 -0.10 -0.07 0.00 0.37 0.00 0.00 40.66 41.07 1si4 h LEU 101 CO -0.01 0.82 0.63 0.28 -0.34 0.00 0.00 178.44 179.82 1si4 h SER 102 N -0.07 0.99 0.07 1.25 0.02 -0.10 -0.81 113.55 114.91 1si4 h SER 102 Ca 0.01 0.01 -0.00 0.00 -0.84 0.00 0.00 61.79 60.97 1si4 h SER 102 Cb 0.74 -0.20 0.00 0.00 0.14 0.00 0.00 62.40 63.08 1si4 h SER 102 CO 0.04 0.62 -0.03 -0.74 -1.14 0.00 0.00 176.83 175.57 1si4 h HIS 103 N 1.12 -0.09 0.00 3.45 -0.00 -1.00 -2.04 115.15 116.58 1si4 h HIS 103 Ca 0.43 -0.00 -0.00 0.00 -0.00 0.00 0.00 60.37 60.80 1si4 h HIS 103 Cb 0.23 0.03 -0.00 0.00 -0.00 0.00 0.00 27.41 27.67 1si4 h HIS 103 CO -0.00 0.15 -0.02 0.00 -0.00 0.00 0.00 177.93 178.06 1si4 h LEU 105 N 0.00 0.00 -0.07 0.00 5.85 -0.91 -1.97 115.31 118.21 1si4 h LEU 105 Ca -0.00 0.00 -0.05 0.00 0.84 0.00 0.00 57.88 58.67 1si4 h LEU 105 Cb 0.05 0.00 0.00 0.00 0.37 0.00 0.00 40.66 41.08 1si4 h LEU 105 CO 0.00 0.87 -0.14 -0.07 -0.34 0.00 0.00 178.44 178.76 1si4 h LEU 106 N 0.00 0.24 -0.20 2.25 3.38 -0.35 -0.84 115.31 119.79 1si4 h LEU 106 Ca -0.02 -0.57 0.03 0.00 0.09 0.00 0.00 57.88 57.41 1si4 h LEU 106 Cb 1.68 -0.07 -0.03 0.00 0.09 0.00 0.00 40.66 42.33 1si4 h LEU 106 CO 0.11 0.77 -0.01 0.58 0.09 0.00 0.00 178.44 179.98 1si4 h VAL 107 N -0.28 0.85 -0.16 1.22 2.07 -1.03 0.29 116.25 119.21 1si4 h VAL 107 Ca 0.00 -0.02 0.03 0.00 0.82 0.00 0.00 66.70 67.54 1si4 h VAL 107 Cb 0.73 0.79 -0.03 0.00 -1.52 0.00 0.00 31.29 31.26 1si4 h VAL 107 CO 0.03 0.01 -0.05 0.74 0.02 0.00 0.00 177.57 178.32 1si4 h THR 108 N 0.05 0.81 -0.55 2.57 2.02 -1.37 -1.33 112.91 115.11 1si4 h THR 108 Ca 0.10 0.00 -0.01 0.00 0.77 0.00 0.00 66.41 67.27 1si4 h THR 108 Cb 0.12 0.81 -0.03 0.00 -1.74 0.00 0.00 68.15 67.32 1si4 h THR 108 CO -0.17 0.00 0.32 -0.07 0.37 0.00 0.00 175.52 175.97 1si4 h LEU 109 N -0.02 0.67 -1.52 2.58 3.38 -0.65 -2.15 115.31 117.59 1si4 h LEU 109 Ca 0.08 -0.07 -0.00 0.00 0.09 0.00 0.00 57.88 57.98 1si4 h LEU 109 Cb 0.14 -0.17 -0.02 0.00 0.09 0.00 0.00 40.66 40.70 1si4 h LEU 109 CO -0.17 0.54 0.26 0.00 0.09 0.00 0.00 178.44 179.16 1si4 h ALA 110 N 1.15 1.65 -0.19 1.53 0.00 -0.15 0.83 119.26 124.08 1si4 h ALA 110 Ca 0.20 -0.05 -0.16 0.00 0.00 0.00 0.00 54.91 54.90 1si4 h ALA 110 Cb 0.01 -0.18 -0.01 0.00 0.00 0.00 0.00 17.79 17.61 1si4 h ALA 110 CO -0.04 0.31 -0.52 0.00 0.00 0.00 0.00 179.25 179.00 1si4 h ALA 111 N 1.70 0.73 0.14 0.00 0.00 -0.69 -3.23 119.26 117.90 1si4 h ALA 111 Ca 0.16 -0.50 -0.36 0.00 0.00 0.00 0.00 54.91 54.21 1si4 h ALA 111 Cb -0.02 -0.09 -0.01 0.00 0.00 0.00 0.00 17.79 17.67 1si4 h ALA 111 CO -0.03 0.68 -1.90 0.45 0.00 0.00 0.00 179.25 178.45 1si4 h HIS 112 N 0.43 0.53 -2.32 0.00 -0.00 -0.91 -3.41 115.15 109.46 1si4 h HIS 112 Ca 0.01 -0.38 -0.65 0.00 -0.00 0.00 0.00 60.37 59.35 1si4 h HIS 112 Cb 1.06 -0.02 -0.39 0.00 -0.00 0.00 0.00 27.41 28.06 1si4 h HIS 112 CO 0.04 1.75 -0.25 1.28 -0.00 0.00 0.00 177.93 180.76 1si4 n LEU 113 N -3.56 4.81 -0.14 2.43 4.77 0.24 -4.95 117.00 120.60 1si4 n LEU 113 Ca -0.30 -5.51 -0.07 0.00 -0.03 0.00 0.00 56.01 50.10 1si4 n LEU 113 Cb 1.04 -0.76 -0.01 0.00 -2.33 0.00 0.00 43.42 41.36 1si4 n LEU 113 CO 0.44 2.13 0.63 -0.65 -1.33 0.00 0.00 177.39 178.61 1si4 h PRO 114 N 3.87 -0.22 -0.14 3.23 0.11 -1.77 -1.52 132.00 135.56 1si4 h PRO 114 Ca 0.21 0.02 -0.10 0.00 0.11 0.00 0.00 66.00 66.24 1si4 h PRO 114 Cb 0.55 0.05 -0.01 0.00 0.11 0.00 0.00 31.00 31.70 1si4 h PRO 114 CO 0.93 -0.15 -0.37 0.00 -0.21 0.00 0.00 178.00 178.20 1si4 h ALA 115 N 0.80 1.12 0.00 -0.75 0.00 -1.92 -3.20 119.26 115.31 1si4 h ALA 115 Ca 0.19 -0.39 -0.20 0.00 0.00 0.00 0.00 54.91 54.50 1si4 h ALA 115 Cb 0.54 -0.09 -0.03 0.00 0.00 0.00 0.00 17.79 18.21 1si4 h ALA 115 CO -0.58 0.57 -0.97 0.93 0.00 0.00 0.00 179.25 179.21 1si4 h GLU 116 N 0.24 0.00 -2.66 0.00 3.07 -1.93 -3.36 114.58 109.94 1si4 h GLU 116 Ca 0.03 0.00 -0.30 0.00 -0.50 0.00 0.00 59.36 58.59 1si4 h GLU 116 Cb 0.78 0.00 -0.02 0.00 -0.84 0.00 0.00 28.75 28.67 1si4 h GLU 116 CO 0.06 0.92 1.23 0.34 -1.40 0.00 0.00 179.01 180.16 1si4 n PHE 117 N -3.32 0.77 -0.81 4.33 7.35 -0.59 -4.74 117.46 120.45 1si4 n PHE 117 Ca -0.00 -1.70 -0.29 0.00 -0.76 0.00 0.00 57.45 54.70 1si4 n PHE 117 Cb 0.92 -1.62 0.23 0.00 0.35 0.00 0.00 39.48 39.36 1si4 n PHE 117 CO 0.00 0.00 0.00 0.95 -0.76 0.00 0.00 176.76 176.95 1si4 s THR 118 N 2.05 1.86 0.28 -2.13 -4.23 -1.26 -4.67 115.64 107.54 1si4 s THR 118 Ca 0.52 0.00 -0.03 0.00 -1.18 0.00 0.00 61.69 61.00 1si4 s THR 118 Cb 0.20 -2.27 0.24 0.00 1.34 0.00 0.00 72.50 72.01 1si4 s THR 118 CO -0.02 0.00 1.92 -0.65 -0.54 0.00 0.00 174.62 175.33 1si4 h PRO 119 N -2.49 1.11 -0.28 3.99 0.11 -1.97 -0.16 132.00 132.31 1si4 h PRO 119 Ca -0.56 -0.10 -0.04 0.00 0.11 0.00 0.00 66.00 65.41 1si4 h PRO 119 Cb 1.33 -0.23 -0.01 0.00 0.11 0.00 0.00 31.00 32.20 1si4 h PRO 119 CO 0.49 0.78 0.03 0.00 -0.21 0.00 0.00 178.00 179.09 1si4 h ALA 120 N 1.41 0.37 -0.52 -0.75 0.00 -1.95 -1.20 119.26 116.60 1si4 h ALA 120 Ca 0.29 -0.20 -0.08 0.00 0.00 0.00 0.00 54.91 54.93 1si4 h ALA 120 Cb -0.04 -0.10 -0.02 0.00 0.00 0.00 0.00 17.79 17.63 1si4 h ALA 120 CO -0.05 0.07 0.02 0.28 0.00 0.00 0.00 179.25 179.56 1si4 h VAL 121 N 0.27 1.25 0.66 0.00 2.07 -1.80 -2.31 116.25 116.38 1si4 h VAL 121 Ca 0.08 -1.03 -0.03 0.00 0.82 0.00 0.00 66.70 66.55 1si4 h VAL 121 Cb 0.36 0.83 -0.00 0.00 -1.52 0.00 0.00 31.29 30.96 1si4 h VAL 121 CO 0.01 0.37 -0.40 -0.74 0.02 0.00 0.00 177.57 176.82 1si4 h HIS 122 N 0.82 -1.07 -0.09 1.57 6.17 -0.82 0.81 115.15 122.54 1si4 h HIS 122 Ca 0.16 -0.01 0.03 0.00 0.71 0.00 0.00 60.37 61.25 1si4 h HIS 122 Cb 0.46 0.38 -0.06 0.00 2.52 0.00 0.00 27.41 30.72 1si4 h HIS 122 CO 0.03 -0.61 -0.50 0.00 0.71 0.00 0.00 177.93 177.55 1si4 h ALA 123 N -0.75 -0.88 -0.56 5.26 0.00 -1.09 -1.20 119.26 120.04 1si4 h ALA 123 Ca -0.08 -0.06 0.11 0.00 0.00 0.00 0.00 54.91 54.87 1si4 h ALA 123 Cb 0.81 0.97 -0.08 0.00 0.00 0.00 0.00 17.79 19.48 1si4 h ALA 123 CO 0.09 -1.05 0.08 0.77 0.00 0.00 0.00 179.25 179.13 1si4 h SER 124 N -0.56 -0.08 -0.61 0.00 0.02 -1.32 0.07 113.55 111.07 1si4 h SER 124 Ca 0.02 0.11 0.01 0.00 -0.84 0.00 0.00 61.79 61.10 1si4 h SER 124 Cb 0.64 0.18 -0.03 0.00 0.14 0.00 0.00 62.40 63.33 1si4 h SER 124 CO -0.39 -0.02 0.40 -0.07 -1.14 0.00 0.00 176.83 175.61 1si4 h LEU 125 N 0.20 0.70 -0.30 5.07 3.38 -0.45 -0.29 115.31 123.62 1si4 h LEU 125 Ca 0.29 -0.02 -0.03 0.00 0.09 0.00 0.00 57.88 58.21 1si4 h LEU 125 Cb 0.43 -0.17 -0.01 0.00 0.09 0.00 0.00 40.66 41.00 1si4 h LEU 125 CO -0.41 0.51 0.05 -0.78 0.09 0.00 0.00 178.44 177.90 1si4 h ASP 126 N 0.83 0.47 -0.70 -0.43 3.58 0.21 -1.24 116.42 119.13 1si4 h ASP 126 Ca 0.22 -0.25 -0.06 0.00 0.42 0.00 0.00 57.03 57.36 1si4 h ASP 126 Cb -0.09 -0.13 -0.03 0.00 1.72 0.00 0.00 39.33 40.80 1si4 h ASP 126 CO -0.05 0.61 0.21 0.11 -2.88 0.00 0.00 179.24 177.24 1si4 h LYS 127 N 0.32 1.11 0.39 0.28 1.57 -0.80 -1.02 116.57 118.43 1si4 h LYS 127 Ca 0.09 -0.24 -0.02 0.00 -1.87 0.00 0.00 60.65 58.61 1si4 h LYS 127 Cb 0.33 -0.16 0.00 0.00 0.08 0.00 0.00 32.23 32.48 1si4 h LYS 127 CO 0.00 0.95 -0.19 0.35 -0.57 0.00 0.00 179.45 179.99 1si4 h PHE 128 N 1.07 -0.50 -0.63 -1.35 3.57 -0.84 -0.38 116.94 117.87 1si4 h PHE 128 Ca 0.23 -0.01 -0.00 0.00 3.53 0.00 0.00 57.97 61.72 1si4 h PHE 128 Cb 0.31 0.17 -0.03 0.00 2.79 0.00 0.00 35.95 39.19 1si4 h PHE 128 CO 0.02 -0.31 0.37 -0.07 -2.23 0.00 0.00 178.31 176.10 1si4 h LEU 129 N -0.53 0.76 -1.10 0.59 3.38 -1.17 -0.25 115.31 116.98 1si4 h LEU 129 Ca -0.05 -0.06 0.08 0.00 0.09 0.00 0.00 57.88 57.93 1si4 h LEU 129 Cb 0.41 -0.19 -0.07 0.00 0.09 0.00 0.00 40.66 40.91 1si4 h LEU 129 CO 0.09 0.60 0.61 0.00 0.09 0.00 0.00 178.44 179.83 1si4 h ALA 130 N 1.19 1.50 -0.17 1.53 0.00 -0.97 0.48 119.26 122.82 1si4 h ALA 130 Ca 0.22 -0.02 -0.17 0.00 0.00 0.00 0.00 54.91 54.95 1si4 h ALA 130 Cb -0.02 -0.27 -0.01 0.00 0.00 0.00 0.00 17.79 17.50 1si4 h ALA 130 CO -0.04 0.34 -0.58 0.77 0.00 0.00 0.00 179.25 179.74 1si4 h SER 131 N 1.05 0.61 -0.38 0.00 0.02 -0.33 -2.17 113.55 112.35 1si4 h SER 131 Ca 0.42 -0.34 -0.10 0.00 -0.84 0.00 0.00 61.79 60.93 1si4 h SER 131 Cb 0.25 -0.18 -0.02 0.00 0.14 0.00 0.00 62.40 62.60 1si4 h SER 131 CO -0.17 1.06 -0.14 0.58 -1.14 0.00 0.00 176.83 177.02 1si4 h VAL 132 N 0.41 1.26 -0.47 2.27 2.07 0.25 -2.54 116.25 119.50 1si4 h VAL 132 Ca -0.00 -1.24 -0.07 0.00 0.82 0.00 0.00 66.70 66.22 1si4 h VAL 132 Cb 1.14 1.06 -0.02 0.00 -1.52 0.00 0.00 31.29 31.95 1si4 h VAL 132 CO 0.11 0.42 0.02 0.28 0.02 0.00 0.00 177.57 178.43 1si4 h SER 133 N 0.75 0.73 -0.38 0.57 0.02 0.06 -2.03 113.55 113.27 1si4 h SER 133 Ca 0.12 -0.16 -0.13 0.00 -0.84 0.00 0.00 61.79 60.78 1si4 h SER 133 Cb 0.65 -0.19 -0.01 0.00 0.14 0.00 0.00 62.40 62.98 1si4 h SER 133 CO 0.05 0.78 -0.23 0.74 -1.14 0.00 0.00 176.83 177.03 1si4 h THR 134 N 0.72 1.27 -0.28 -2.27 2.02 -1.14 -1.36 112.91 111.88 1si4 h THR 134 Ca 0.15 -1.37 -0.08 0.00 0.77 0.00 0.00 66.41 65.87 1si4 h THR 134 Cb 0.41 1.18 -0.01 0.00 -1.74 0.00 0.00 68.15 67.99 1si4 h THR 134 CO 0.01 0.47 -0.14 0.58 0.37 0.00 0.00 175.52 176.81 1si4 h VAL 135 N 0.76 1.30 0.00 3.16 2.07 -1.18 -2.57 116.25 119.79 1si4 h VAL 135 Ca 0.10 -1.23 -0.07 0.00 0.82 0.00 0.00 66.70 66.32 1si4 h VAL 135 Cb 0.78 1.51 -0.01 0.00 -1.52 0.00 0.00 31.29 32.04 1si4 h VAL 135 CO 0.06 0.39 -0.32 -0.07 0.02 0.00 0.00 177.57 177.65 1si4 h LEU 136 N 0.32 0.00 -2.18 2.57 4.07 -1.33 -2.95 115.31 115.81 1si4 h LEU 136 Ca 0.06 0.00 0.00 0.00 0.08 0.00 0.00 57.88 58.02 1si4 h LEU 136 Cb 0.65 0.00 0.00 0.00 1.08 0.00 0.00 40.66 42.39 1si4 h LEU 136 CO 0.04 0.32 0.00 0.35 -1.08 0.00 0.00 178.44 178.07 1si4 n THR 137 N -3.70 0.63 -4.16 0.22 -2.24 -0.52 -2.84 114.28 101.67 1si4 n THR 137 Ca -0.01 -0.74 -0.27 0.00 -2.27 0.00 0.00 64.05 60.75 1si4 n THR 137 Cb 0.42 0.65 -0.07 0.00 -2.10 0.00 0.00 70.33 69.23 1si4 n THR 137 CO 0.00 0.00 0.00 -0.44 -0.57 0.00 0.00 175.07 174.06 1si4 s SER 138 N -1.27 5.03 -0.33 3.42 0.01 -0.97 -4.88 113.70 114.70 1si4 s SER 138 Ca 0.40 -0.28 0.00 0.00 1.31 0.00 0.00 55.95 57.38 1si4 s SER 138 Cb 0.22 -1.17 0.08 0.00 0.21 0.00 0.00 66.02 65.36 1si4 s SER 138 CO 0.30 0.10 0.04 -0.54 0.41 0.00 0.00 173.24 173.55 1si4 s LYS 139 N -2.88 2.08 0.00 12.44 1.02 -1.26 -4.81 119.74 126.33 1si4 s LYS 139 Ca 0.28 -1.55 0.00 0.00 0.02 0.00 0.00 55.97 54.72 1si4 s LYS 139 Cb -0.10 -3.23 0.00 0.00 -0.52 0.00 0.00 37.83 33.98 1si4 s LYS 139 CO 0.20 -0.79 0.28 2.48 -0.92 0.00 0.00 175.35 176.60 1si4 n TYR 140 N 4.50 0.00 0.69 3.18 0.18 -1.26 -5.19 117.16 119.26 1si4 n TYR 140 Ca -0.07 -0.00 0.06 0.00 1.88 0.00 0.00 57.90 59.76 1si4 n TYR 140 Cb 0.42 -0.00 0.33 0.00 -0.38 0.00 0.00 39.34 39.71 1si4 n TYR 140 CO 0.00 0.00 0.00 2.89 -2.08 0.00 0.00 176.86 177.67