#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 4.61 0.63 7.52 1.43 -1.26 -5.06 118.68 126.54 1si4 s LEU 2 Ca 0.00 1.92 -0.02 0.00 -1.03 0.00 0.00 54.13 55.00 1si4 s LEU 2 Cb 0.00 -3.60 0.05 0.00 0.03 0.00 0.00 46.19 42.67 1si4 s LEU 2 CO 0.00 0.09 0.89 -0.94 0.23 0.00 0.00 176.35 176.62 1si4 s SER 3 N -0.86 4.99 0.51 2.29 1.04 -1.26 -4.94 113.70 115.46 1si4 s SER 3 Ca 0.43 0.11 0.28 0.00 0.48 0.00 0.00 55.95 57.25 1si4 s SER 3 Cb -0.26 -0.85 1.36 0.00 0.10 0.00 0.00 66.02 66.37 1si4 s SER 3 CO 0.32 -1.40 2.02 -0.65 0.98 0.00 0.00 173.24 174.51 1si4 h PRO 4 N -0.25 0.00 0.00 4.02 0.11 -2.01 -2.17 132.00 131.71 1si4 h PRO 4 Ca -0.42 0.00 -0.20 0.00 0.11 0.00 0.00 66.00 65.49 1si4 h PRO 4 Cb 1.30 0.00 -0.03 0.00 0.11 0.00 0.00 31.00 32.38 1si4 h PRO 4 CO 0.53 0.13 -1.05 0.00 -0.21 0.00 0.00 178.00 177.41 1si4 h ALA 5 N 1.87 0.50 0.03 -0.75 0.00 -1.99 -3.20 119.26 115.71 1si4 h ALA 5 Ca -0.00 -0.91 -0.00 0.00 0.00 0.00 0.00 54.91 54.00 1si4 h ALA 5 Cb 0.44 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.21 1si4 h ALA 5 CO 0.02 1.17 -0.02 -0.44 0.00 0.00 0.00 179.25 179.98 1si4 h ASP 6 N 0.00 -0.04 -0.99 0.00 3.32 -1.76 -2.79 116.42 114.15 1si4 h ASP 6 Ca -0.06 -0.37 0.11 0.00 0.02 0.00 0.00 57.03 56.73 1si4 h ASP 6 Cb 1.73 0.01 -0.08 0.00 0.22 0.00 0.00 39.33 41.20 1si4 h ASP 6 CO 0.10 0.36 0.63 0.11 -1.72 0.00 0.00 179.24 178.72 1si4 h LYS 7 N -0.44 0.97 -0.03 3.56 1.57 -1.60 -0.36 116.57 120.26 1si4 h LYS 7 Ca -0.00 -0.06 -0.06 0.00 -1.87 0.00 0.00 60.65 58.65 1si4 h LYS 7 Cb 0.41 -0.22 -0.01 0.00 0.08 0.00 0.00 32.23 32.49 1si4 h LYS 7 CO 0.01 0.64 -0.28 1.15 -0.57 0.00 0.00 179.45 180.40 1si4 h THR 8 N 1.00 1.22 0.11 -0.16 2.02 -1.54 -0.76 112.91 114.80 1si4 h THR 8 Ca 0.48 -1.03 -0.19 0.00 0.77 0.00 0.00 66.41 66.44 1si4 h THR 8 Cb 0.46 1.52 0.02 0.00 -1.74 0.00 0.00 68.15 68.41 1si4 h THR 8 CO -0.25 0.30 -0.83 0.78 0.37 0.00 0.00 175.52 175.89 1si4 h ASN 9 N 0.04 0.54 -0.09 4.18 -0.26 -0.82 -2.84 115.58 116.34 1si4 h ASN 9 Ca 0.00 -0.89 0.01 0.00 -0.56 0.00 0.00 56.30 54.86 1si4 h ASN 9 Cb 0.53 -0.17 -0.01 0.00 -1.06 0.00 0.00 38.32 37.61 1si4 h ASN 9 CO 0.04 1.38 0.04 0.58 -1.06 0.00 0.00 177.43 178.41 1si4 h VAL 10 N -0.22 0.99 -0.71 2.81 2.07 -1.14 -0.21 116.25 119.85 1si4 h VAL 10 Ca -0.13 -0.03 0.02 0.00 0.82 0.00 0.00 66.70 67.38 1si4 h VAL 10 Cb 1.61 0.90 -0.04 0.00 -1.52 0.00 0.00 31.29 32.23 1si4 h VAL 10 CO 0.16 0.02 0.45 0.11 0.02 0.00 0.00 177.57 178.33 1si4 h LYS 11 N 0.08 0.88 0.03 1.57 1.57 -1.24 0.18 116.57 119.63 1si4 h LYS 11 Ca 0.04 -0.05 -0.00 0.00 -1.87 0.00 0.00 60.65 58.76 1si4 h LYS 11 Cb 0.01 -0.20 0.00 0.00 0.08 0.00 0.00 32.23 32.12 1si4 h LYS 11 CO -0.03 0.58 -0.01 0.00 -0.57 0.00 0.00 179.45 179.42 1si4 h ALA 12 N 1.29 -0.04 -0.08 3.86 0.00 -1.21 -3.03 119.26 120.06 1si4 h ALA 12 Ca 0.27 -0.05 -0.12 0.00 0.00 0.00 0.00 54.91 55.01 1si4 h ALA 12 Cb -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 17.79 17.76 1si4 h ALA 12 CO -0.09 -0.47 -0.51 0.00 0.00 0.00 0.00 179.25 178.17 1si4 h ALA 13 N 0.84 0.99 -0.01 0.00 0.00 -0.73 -3.06 119.26 117.29 1si4 h ALA 13 Ca -0.00 -0.48 0.00 0.00 0.00 0.00 0.00 54.91 54.42 1si4 h ALA 13 Cb 0.12 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 17.82 1si4 h ALA 13 CO 0.01 0.66 -0.06 1.87 0.00 0.00 0.00 179.25 181.73 1si4 n TRP 14 N -3.94 0.00 0.06 0.00 -0.00 0.02 -3.20 117.44 110.39 1si4 n TRP 14 Ca -0.02 0.00 0.01 0.00 -0.00 0.00 0.00 57.50 57.50 1si4 n TRP 14 Cb 0.55 -0.07 -0.05 0.00 -0.00 0.00 0.00 31.31 31.74 1si4 n TRP 14 CO 0.00 0.00 0.00 0.78 -0.00 0.00 0.00 177.69 178.47 1si4 h GLY 15 N 4.93 0.00 2.00 5.87 0.00 -1.42 -3.30 103.07 111.15 1si4 h GLY 15 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.33 1si4 h GLY 15 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 176.54 176.82 1si4 n LYS 16 N -2.96 0.21 -0.26 4.80 4.76 -1.19 -2.89 118.16 120.62 1si4 n LYS 16 Ca -0.06 0.25 -0.06 0.00 -2.87 0.00 0.00 58.31 55.57 1si4 n LYS 16 Cb 0.79 -1.78 0.05 0.00 -1.84 0.00 0.00 35.03 32.25 1si4 n LYS 16 CO 0.00 0.00 0.00 0.28 -1.37 0.00 0.00 177.40 176.31 1si4 h VAL 17 N 0.00 1.22 0.00 -0.18 2.07 -1.71 -3.45 116.25 114.20 1si4 h VAL 17 Ca 0.00 -0.58 0.00 0.00 0.82 0.00 0.00 66.70 66.94 1si4 h VAL 17 Cb 0.60 0.29 0.00 0.00 -1.52 0.00 0.00 31.29 30.66 1si4 h VAL 17 CO 0.00 0.25 0.00 0.61 0.02 0.00 0.00 177.57 178.45 1si4 n GLY 18 N -1.06 2.17 0.14 2.17 0.00 -1.14 -0.17 105.19 107.30 1si4 n GLY 18 Ca 0.06 0.41 0.13 0.00 0.00 0.00 0.00 46.02 46.62 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 9.95 3.05 -1.20 4.61 0.00 -1.26 -3.80 120.51 131.86 1si4 n ALA 19 Ca 0.00 -0.33 -0.29 0.00 0.00 0.00 0.00 53.44 52.81 1si4 n ALA 19 Cb 0.00 -1.21 0.09 0.00 0.00 0.00 0.00 19.45 18.33 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 -0.98 2.88 0.07 0.00 8.25 0.76 -4.48 115.22 121.72 1si4 n HIS 20 Ca 0.11 -2.61 -0.11 0.00 -0.26 0.00 0.00 57.72 54.85 1si4 n HIS 20 Cb 0.32 -1.27 -0.13 0.00 1.12 0.00 0.00 29.99 30.04 1si4 n HIS 20 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 1si4 h ALA 21 N 1.74 0.28 -1.36 -1.41 0.00 -1.67 -3.17 119.26 113.67 1si4 h ALA 21 Ca 0.55 -0.94 -0.56 0.00 0.00 0.00 0.00 54.91 53.97 1si4 h ALA 21 Cb 1.19 -0.05 -0.42 0.00 0.00 0.00 0.00 17.79 18.51 1si4 h ALA 21 CO 1.35 1.16 -0.79 0.41 0.00 0.00 0.00 179.25 181.38 1si4 n GLY 22 N 1.44 5.56 0.00 0.00 0.00 -1.26 -2.82 105.19 108.11 1si4 n GLY 22 Ca -0.04 -2.59 0.00 0.00 0.00 0.00 0.00 46.02 43.39 1si4 n GLY 22 CO 0.00 0.00 0.00 -2.21 0.00 0.00 0.00 173.32 171.11 1si4 n GLU 23 N -0.47 2.17 0.01 1.61 2.13 -1.25 -4.21 120.64 120.63 1si4 n GLU 23 Ca 0.36 0.00 -0.12 0.00 0.66 0.00 0.00 57.16 58.06 1si4 n GLU 23 Cb 0.72 -0.70 -0.14 0.00 0.27 0.00 0.00 31.44 31.59 1si4 n GLU 23 CO 0.00 0.00 0.00 1.88 -0.41 0.00 0.00 177.13 178.60 1si4 h TYR 24 N 0.00 0.16 0.00 4.31 -1.99 -1.66 -2.95 116.97 114.84 1si4 h TYR 24 Ca 0.00 -0.11 -0.17 0.00 2.00 0.00 0.00 58.73 60.45 1si4 h TYR 24 Cb 0.29 -0.01 -0.02 0.00 2.00 0.00 0.00 36.73 38.99 1si4 h TYR 24 CO 0.00 1.20 -0.81 0.78 -0.00 0.00 0.00 178.16 179.33 1si4 h GLY 25 N 2.75 0.00 1.06 3.88 0.00 -1.68 -1.81 103.07 107.28 1si4 h GLY 25 Ca -0.27 -0.01 -0.21 0.00 0.00 0.00 0.00 47.33 46.84 1si4 h GLY 25 CO 0.10 0.01 -0.77 0.00 0.00 0.00 0.00 176.54 175.88 1si4 h ALA 26 N 1.19 0.20 0.00 3.60 0.00 -1.72 -2.73 119.26 119.80 1si4 h ALA 26 Ca -0.01 -0.60 -0.00 0.00 0.00 0.00 0.00 54.91 54.30 1si4 h ALA 26 Cb 1.43 0.02 0.00 0.00 0.00 0.00 0.00 17.79 19.24 1si4 h ALA 26 CO 0.11 0.57 -0.00 1.49 0.00 0.00 0.00 179.25 181.41 1si4 h GLU 27 N 0.31 -0.00 -0.48 0.00 4.81 -1.46 -0.83 114.58 116.93 1si4 h GLU 27 Ca -0.07 0.00 0.05 0.00 -0.13 0.00 0.00 59.36 59.20 1si4 h GLU 27 Cb 1.42 0.00 -0.03 0.00 0.63 0.00 0.00 28.75 30.77 1si4 h GLU 27 CO 0.16 0.16 0.32 0.00 -0.73 0.00 0.00 179.01 178.92 1si4 h ALA 28 N 0.84 1.85 -0.24 2.92 0.00 -1.41 0.49 119.26 123.71 1si4 h ALA 28 Ca -0.00 -0.02 -0.09 0.00 0.00 0.00 0.00 54.91 54.80 1si4 h ALA 28 Cb 0.16 -0.12 -0.00 0.00 0.00 0.00 0.00 17.79 17.82 1si4 h ALA 28 CO 0.00 0.08 -0.22 -0.07 0.00 0.00 0.00 179.25 179.04 1si4 h LEU 29 N 0.48 0.60 -0.25 0.00 3.38 -1.15 -0.07 115.31 118.30 1si4 h LEU 29 Ca 0.20 -0.46 -0.07 0.00 0.09 0.00 0.00 57.88 57.64 1si4 h LEU 29 Cb 0.21 -0.17 -0.01 0.00 0.09 0.00 0.00 40.66 40.78 1si4 h LEU 29 CO -0.05 0.94 -0.11 -0.08 0.09 0.00 0.00 178.44 179.23 1si4 h GLU 30 N 0.27 0.51 -0.93 1.13 4.81 -0.42 -0.19 114.58 119.77 1si4 h GLU 30 Ca 0.04 -0.22 0.07 0.00 -0.13 0.00 0.00 59.36 59.12 1si4 h GLU 30 Cb 0.76 -0.02 -0.06 0.00 0.63 0.00 0.00 28.75 30.06 1si4 h GLU 30 CO 0.05 0.77 0.60 0.00 -0.73 0.00 0.00 179.01 179.70 1si4 h ARG 31 N 0.24 1.00 -0.24 1.92 3.08 -0.00 0.29 114.38 120.67 1si4 h ARG 31 Ca 0.06 -0.06 -0.11 0.00 0.07 0.00 0.00 59.98 59.94 1si4 h ARG 31 Cb 0.61 -0.23 -0.00 0.00 0.08 0.00 0.00 29.97 30.43 1si4 h ARG 31 CO 0.03 0.66 -0.27 1.98 -1.07 0.00 0.00 179.97 181.31 1si4 h MET 32 N 1.03 0.61 -0.70 0.04 4.05 -0.67 0.29 114.93 119.58 1si4 h MET 32 Ca 0.41 -0.33 -0.06 0.00 -0.28 0.00 0.00 59.70 59.44 1si4 h MET 32 Cb 0.24 0.02 -0.03 0.00 -0.80 0.00 0.00 31.60 31.03 1si4 h MET 32 CO -0.16 0.93 0.21 0.74 0.23 0.00 0.00 176.91 178.86 1si4 h PHE 33 N 0.32 1.14 -0.00 1.39 0.04 -0.35 0.19 116.94 119.67 1si4 h PHE 33 Ca 0.04 -0.12 -0.12 0.00 2.80 0.00 0.00 57.97 60.57 1si4 h PHE 33 Cb 0.83 -0.33 0.01 0.00 2.20 0.00 0.00 35.95 38.66 1si4 h PHE 33 CO 0.08 0.91 -0.45 1.25 -0.60 0.00 0.00 178.31 179.50 1si4 h LEU 34 N 1.04 0.40 -0.24 1.54 5.85 -0.97 -3.02 115.31 119.91 1si4 h LEU 34 Ca 0.23 -0.76 -0.18 0.00 0.84 0.00 0.00 57.88 58.00 1si4 h LEU 34 Cb 0.31 -0.12 0.00 0.00 0.37 0.00 0.00 40.66 41.22 1si4 h LEU 34 CO -0.01 1.11 -0.57 0.28 -0.34 0.00 0.00 178.44 178.92 1si4 h SER 35 N -0.27 0.92 -2.53 1.25 0.02 -0.92 -3.38 113.55 108.64 1si4 h SER 35 Ca -0.06 -0.56 -0.60 0.00 -0.84 0.00 0.00 61.79 59.74 1si4 h SER 35 Cb 1.18 -0.27 -0.40 0.00 0.14 0.00 0.00 62.40 63.05 1si4 h SER 35 CO 0.09 1.31 -0.78 0.49 -1.14 0.00 0.00 176.83 176.80 1si4 n PHE 36 N -4.04 1.53 -0.53 3.45 3.72 0.67 -5.01 117.46 117.25 1si4 n PHE 36 Ca -0.05 -3.87 0.43 0.00 -0.05 0.00 0.00 57.45 53.91 1si4 n PHE 36 Cb 0.64 -0.31 0.73 0.00 -0.94 0.00 0.00 39.48 39.60 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 5.01 0.04 0.00 -1.08 0.11 -1.68 -2.26 132.00 132.14 1si4 h PRO 37 Ca 0.18 -0.00 -0.01 0.00 0.11 0.00 0.00 66.00 66.28 1si4 h PRO 37 Cb 0.80 -0.01 -0.00 0.00 0.11 0.00 0.00 31.00 31.90 1si4 h PRO 37 CO 0.60 0.03 -0.05 1.79 -0.21 0.00 0.00 178.00 180.16 1si4 h THR 38 N 0.04 0.28 0.00 -1.15 1.35 -1.91 -2.01 112.91 109.51 1si4 h THR 38 Ca 0.83 -0.30 -0.01 0.00 -0.55 0.00 0.00 66.41 66.38 1si4 h THR 38 Cb 3.00 1.23 -0.00 0.00 -1.73 0.00 0.00 68.15 70.64 1si4 h THR 38 CO -0.21 0.04 -0.06 0.71 -0.25 0.00 0.00 175.52 175.76 1si4 h THR 39 N 0.00 0.23 0.00 6.82 1.35 -1.73 -1.77 112.91 117.82 1si4 h THR 39 Ca -0.00 -0.45 0.00 0.00 -0.55 0.00 0.00 66.41 65.41 1si4 h THR 39 Cb 0.22 1.36 0.00 0.00 -1.73 0.00 0.00 68.15 68.00 1si4 h THR 39 CO 0.01 0.06 0.00 0.29 -0.25 0.00 0.00 175.52 175.62 1si4 n LYS 40 N -3.29 0.19 0.15 4.72 5.02 -0.76 -2.40 118.16 121.79 1si4 n LYS 40 Ca -0.01 0.41 0.12 0.00 -2.02 0.00 0.00 58.31 56.81 1si4 n LYS 40 Cb 0.24 -1.86 0.53 0.00 -0.02 0.00 0.00 35.03 33.92 1si4 n LYS 40 CO 0.00 0.00 0.00 1.79 -0.52 0.00 0.00 177.40 178.67 1si4 h THR 41 N 0.00 0.00 -0.00 -0.18 1.35 -1.50 -0.44 112.91 112.14 1si4 h THR 41 Ca 0.00 -0.21 0.00 0.00 -0.55 0.00 0.00 66.41 65.65 1si4 h THR 41 Cb 0.38 0.91 0.00 0.00 -1.73 0.00 0.00 68.15 67.71 1si4 h THR 41 CO 0.00 0.00 -0.24 -1.22 -0.25 0.00 0.00 175.52 173.81 1si4 n TYR 42 N -2.30 0.00 -3.13 4.73 4.01 -1.01 -4.18 117.16 115.28 1si4 n TYR 42 Ca 0.01 0.00 -0.23 0.00 -0.16 0.00 0.00 57.90 57.52 1si4 n TYR 42 Cb 0.20 -0.18 -0.05 0.00 -0.31 0.00 0.00 39.34 39.00 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 -0.92 2.01 -0.27 -0.72 3.01 -0.17 -4.96 117.46 115.44 1si4 n PHE 43 Ca 0.12 -3.90 0.03 0.00 1.01 0.00 0.00 57.45 54.71 1si4 n PHE 43 Cb 0.32 -0.46 0.16 0.00 -0.01 0.00 0.00 39.48 39.50 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 3.31 0.64 -0.54 -1.08 0.11 -1.73 -3.10 132.00 129.62 1si4 h PRO 44 Ca 0.12 -0.04 -0.24 0.00 0.11 0.00 0.00 66.00 65.95 1si4 h PRO 44 Cb 0.74 -0.14 -0.14 0.00 0.11 0.00 0.00 31.00 31.56 1si4 h PRO 44 CO 0.66 0.42 0.15 0.72 -0.21 0.00 0.00 178.00 179.75 1si4 n HIS 45 N -4.83 1.72 -4.00 0.65 8.25 -1.26 -4.96 115.22 110.79 1si4 n HIS 45 Ca 0.13 -1.51 -0.32 0.00 -0.26 0.00 0.00 57.72 55.76 1si4 n HIS 45 Cb 0.30 -0.60 -0.06 0.00 1.12 0.00 0.00 29.99 30.75 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 -3.17 3.37 -0.63 4.41 0.40 -1.17 -5.04 117.98 116.14 1si4 s PHE 46 Ca 0.49 0.20 -0.22 0.00 -0.60 0.00 0.00 56.93 56.80 1si4 s PHE 46 Cb 0.42 -1.72 0.07 0.00 0.51 0.00 0.00 43.02 42.30 1si4 s PHE 46 CO 0.05 0.57 0.89 0.34 0.70 0.00 0.00 175.22 177.78 1si4 s ASP 47 N -2.22 6.19 0.00 1.36 3.68 -1.26 -4.84 116.67 119.58 1si4 s ASP 47 Ca 0.29 -1.04 0.22 0.00 2.13 0.00 0.00 52.55 54.16 1si4 s ASP 47 Cb -0.12 -2.39 0.60 0.00 -1.45 0.00 0.00 42.92 39.56 1si4 s ASP 47 CO 0.22 -1.33 1.51 0.18 0.13 0.00 0.00 175.17 175.87 1si4 n LEU 48 N 7.33 3.73 -4.67 -1.34 4.77 -1.26 -4.37 117.00 121.19 1si4 n LEU 48 Ca -0.05 -1.83 -0.35 0.00 -0.03 0.00 0.00 56.01 53.75 1si4 n LEU 48 Cb 0.45 -0.44 0.10 0.00 -2.33 0.00 0.00 43.42 41.20 1si4 n LEU 48 CO 0.62 0.92 0.71 -1.54 -1.33 0.00 0.00 177.39 176.78 1si4 n SER 49 N 1.55 1.05 -4.68 -1.43 3.41 -1.26 -4.83 113.62 107.42 1si4 n SER 49 Ca 0.23 0.66 -0.49 0.00 -0.26 0.00 0.00 58.87 59.01 1si4 n SER 49 Cb 0.60 -1.49 -0.05 0.00 -0.26 0.00 0.00 64.21 63.01 1si4 n SER 49 CO 0.00 0.00 0.00 1.57 -0.16 0.00 0.00 175.04 176.45 1si4 n HIS 50 N -2.78 2.25 -0.99 7.33 -0.00 -1.26 -1.67 115.22 118.10 1si4 n HIS 50 Ca 0.14 0.15 0.00 0.00 0.46 0.00 0.00 57.72 58.47 1si4 n HIS 50 Cb 0.50 -2.60 0.00 0.00 -0.12 0.00 0.00 29.99 27.77 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 4.08 0.47 3.74 1.57 0.00 -1.26 -5.01 105.19 108.77 1si4 n GLY 51 Ca 0.22 -0.34 -0.40 0.00 0.00 0.00 0.00 46.02 45.50 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 0.61 3.03 0.00 1.61 2.88 -0.67 -4.93 113.62 116.16 1si4 n SER 52 Ca 0.00 1.10 -0.10 0.00 -1.33 0.00 0.00 58.87 58.54 1si4 n SER 52 Cb 0.00 -1.57 0.05 0.00 -0.75 0.00 0.00 64.21 61.94 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 2.15 0.67 -0.52 -1.46 0.00 -1.90 -2.83 119.26 115.37 1si4 h ALA 53 Ca -0.50 -0.52 -0.04 0.00 0.00 0.00 0.00 54.91 53.85 1si4 h ALA 53 Cb 1.28 -0.08 -0.02 0.00 0.00 0.00 0.00 17.79 18.97 1si4 h ALA 53 CO 0.60 0.69 0.15 0.37 0.00 0.00 0.00 179.25 181.07 1si4 h GLN 54 N 0.43 0.77 -0.02 0.00 4.15 -1.92 0.07 115.11 118.60 1si4 h GLN 54 Ca 0.00 -0.14 -0.15 0.00 0.77 0.00 0.00 58.65 59.13 1si4 h GLN 54 Cb 1.12 -0.13 -0.02 0.00 0.21 0.00 0.00 27.48 28.67 1si4 h GLN 54 CO 0.11 0.68 -0.70 0.28 -1.93 0.00 0.00 178.83 177.26 1si4 h VAL 55 N 0.75 1.47 0.15 2.39 2.07 -1.74 -0.53 116.25 120.81 1si4 h VAL 55 Ca 0.17 -2.31 -0.01 0.00 0.82 0.00 0.00 66.70 65.37 1si4 h VAL 55 Cb 0.24 2.24 0.00 0.00 -1.52 0.00 0.00 31.29 32.25 1si4 h VAL 55 CO -0.01 0.67 -0.07 0.50 0.02 0.00 0.00 177.57 178.68 1si4 h LYS 56 N 0.07 -0.20 -0.57 1.57 3.64 -1.15 -0.15 116.57 119.78 1si4 h LYS 56 Ca -0.01 0.01 0.07 0.00 -1.27 0.00 0.00 60.65 59.45 1si4 h LYS 56 Cb 1.24 0.04 -0.06 0.00 -0.41 0.00 0.00 32.23 33.05 1si4 h LYS 56 CO 0.10 0.15 0.25 0.78 -2.27 0.00 0.00 179.45 178.46 1si4 h GLY 57 N -0.58 0.80 2.00 5.01 0.00 -0.96 0.12 103.07 109.46 1si4 h GLY 57 Ca -0.02 -0.15 -0.03 0.00 0.00 0.00 0.00 47.33 47.13 1si4 h GLY 57 CO 0.03 0.05 -0.15 0.84 0.00 0.00 0.00 176.54 177.31 1si4 h HIS 58 N 0.46 0.00 0.00 5.60 -0.00 -1.02 -2.20 115.15 117.99 1si4 h HIS 58 Ca 0.27 0.00 -0.10 0.00 -0.00 0.00 0.00 60.37 60.54 1si4 h HIS 58 Cb 0.26 0.00 -0.01 0.00 -0.00 0.00 0.00 27.41 27.66 1si4 h HIS 58 CO -0.13 0.15 -0.46 0.78 -0.00 0.00 0.00 177.93 178.27 1si4 h GLY 59 N 0.97 0.00 0.64 5.26 0.00 0.12 -2.82 103.07 107.24 1si4 h GLY 59 Ca -0.00 0.00 -0.01 0.00 0.00 0.00 0.00 47.33 47.32 1si4 h GLY 59 CO 0.02 0.00 -0.10 1.70 0.00 0.00 0.00 176.54 178.16 1si4 h LYS 60 N 0.00 -0.26 -0.34 4.80 3.11 -0.83 -2.50 116.57 120.55 1si4 h LYS 60 Ca -0.00 0.02 0.03 0.00 -2.81 0.00 0.00 60.65 57.88 1si4 h LYS 60 Cb 0.94 0.06 -0.03 0.00 -1.00 0.00 0.00 32.23 32.19 1si4 h LYS 60 CO 0.06 0.07 0.15 0.87 -2.81 0.00 0.00 179.45 177.79 1si4 h LYS 61 N -0.64 0.30 -0.28 1.90 1.57 -1.56 0.47 116.57 118.34 1si4 h LYS 61 Ca -0.03 -0.02 0.07 0.00 -1.87 0.00 0.00 60.65 58.80 1si4 h LYS 61 Cb 0.46 -0.07 -0.07 0.00 0.08 0.00 0.00 32.23 32.63 1si4 h LYS 61 CO 0.05 0.20 -0.22 0.28 -0.57 0.00 0.00 179.45 179.19 1si4 h VAL 62 N 0.31 0.42 -0.86 0.50 2.07 -1.54 0.20 116.25 117.36 1si4 h VAL 62 Ca 0.15 0.00 0.01 0.00 0.82 0.00 0.00 66.70 67.67 1si4 h VAL 62 Cb 0.09 0.42 -0.04 0.00 -1.52 0.00 0.00 31.29 30.23 1si4 h VAL 62 CO -0.12 0.00 0.56 0.00 0.02 0.00 0.00 177.57 178.03 1si4 h ALA 63 N 0.91 1.09 -0.16 1.67 0.00 -0.96 -2.10 119.26 119.71 1si4 h ALA 63 Ca 0.15 -0.07 -0.12 0.00 0.00 0.00 0.00 54.91 54.87 1si4 h ALA 63 Cb 0.43 -0.35 -0.01 0.00 0.00 0.00 0.00 17.79 17.86 1si4 h ALA 63 CO -0.40 0.51 -0.43 -0.44 0.00 0.00 0.00 179.25 178.49 1si4 h ASP 64 N 1.17 0.40 -0.91 0.00 3.32 -0.31 -1.88 116.42 118.22 1si4 h ASP 64 Ca 0.31 -0.18 -0.01 0.00 0.02 0.00 0.00 57.03 57.17 1si4 h ASP 64 Cb -0.12 -0.11 -0.04 0.00 0.22 0.00 0.00 39.33 39.27 1si4 h ASP 64 CO -0.07 0.79 0.52 0.00 -1.72 0.00 0.00 179.24 178.76 1si4 h ALA 65 N 1.23 1.16 -0.15 3.45 0.00 -0.03 0.44 119.26 125.37 1si4 h ALA 65 Ca 0.02 -0.12 -0.13 0.00 0.00 0.00 0.00 54.91 54.68 1si4 h ALA 65 Cb 0.89 -0.36 -0.01 0.00 0.00 0.00 0.00 17.79 18.31 1si4 h ALA 65 CO 0.07 0.65 -0.48 -0.07 0.00 0.00 0.00 179.25 179.43 1si4 h LEU 66 N 1.27 0.43 -0.57 0.00 3.38 -1.16 0.16 115.31 118.83 1si4 h LEU 66 Ca 0.32 -0.20 -0.09 0.00 0.09 0.00 0.00 57.88 58.00 1si4 h LEU 66 Cb -0.01 -0.12 -0.02 0.00 0.09 0.00 0.00 40.66 40.60 1si4 h LEU 66 CO -0.06 0.84 0.02 0.74 0.09 0.00 0.00 178.44 180.07 1si4 h THR 67 N 0.32 1.26 0.00 0.22 2.02 -0.49 0.27 112.91 116.51 1si4 h THR 67 Ca 0.02 -1.10 -0.10 0.00 0.77 0.00 0.00 66.41 66.00 1si4 h THR 67 Cb 0.96 0.85 -0.01 0.00 -1.74 0.00 0.00 68.15 68.21 1si4 h THR 67 CO 0.08 0.40 -0.48 -1.13 0.37 0.00 0.00 175.52 174.76 1si4 h ASN 68 N 0.87 0.00 -0.29 4.18 -1.24 -0.74 -1.85 115.58 116.51 1si4 h ASN 68 Ca 0.16 0.00 -0.07 0.00 0.71 0.00 0.00 56.30 57.10 1si4 h ASN 68 Cb 0.52 0.00 -0.01 0.00 0.73 0.00 0.00 38.32 39.56 1si4 h ASN 68 CO 0.03 0.48 -0.10 0.00 -1.29 0.00 0.00 177.43 176.55 1si4 h ALA 69 N 1.52 0.40 -0.67 1.57 0.00 -0.21 -2.48 119.26 119.38 1si4 h ALA 69 Ca -0.00 -0.30 0.02 0.00 0.00 0.00 0.00 54.91 54.62 1si4 h ALA 69 Cb 0.86 -0.10 -0.04 0.00 0.00 0.00 0.00 17.79 18.51 1si4 h ALA 69 CO 0.06 0.25 0.43 0.28 0.00 0.00 0.00 179.25 180.28 1si4 h VAL 70 N 0.33 1.14 -0.62 0.00 2.07 -0.12 -0.11 116.25 118.93 1si4 h VAL 70 Ca 0.07 -0.30 0.00 0.00 0.82 0.00 0.00 66.70 67.29 1si4 h VAL 70 Cb 0.60 0.19 -0.03 0.00 -1.52 0.00 0.00 31.29 30.53 1si4 h VAL 70 CO 0.03 0.16 0.40 0.00 0.02 0.00 0.00 177.57 178.18 1si4 h ALA 71 N 1.26 1.53 -0.55 1.67 0.00 -1.20 -2.68 119.26 119.29 1si4 h ALA 71 Ca 0.25 -0.05 -0.38 0.00 0.00 0.00 0.00 54.91 54.73 1si4 h ALA 71 Cb -0.06 -0.25 -0.26 0.00 0.00 0.00 0.00 17.79 17.22 1si4 h ALA 71 CO -0.07 0.43 -0.40 0.72 0.00 0.00 0.00 179.25 179.93 1si4 n HIS 72 N -4.43 1.91 0.28 0.00 8.25 -0.95 -4.79 115.22 115.48 1si4 n HIS 72 Ca 0.06 -2.04 0.10 0.00 -0.26 0.00 0.00 57.72 55.58 1si4 n HIS 72 Cb 0.05 -0.49 0.53 0.00 1.12 0.00 0.00 29.99 31.21 1si4 n HIS 72 CO 0.00 0.00 0.00 -0.24 0.64 0.00 0.00 176.34 176.74 1si4 h VAL 73 N 1.55 0.00 -0.53 1.59 3.04 -0.66 0.15 116.25 121.38 1si4 h VAL 73 Ca 0.29 0.00 0.00 0.00 -1.01 0.00 0.00 66.70 65.98 1si4 h VAL 73 Cb 1.38 0.43 0.00 0.00 -2.01 0.00 0.00 31.29 31.10 1si4 h VAL 73 CO 0.63 0.00 0.00 0.47 -1.01 0.00 0.00 177.57 177.66 1si4 n ASP 74 N -2.54 4.04 -1.92 3.17 8.00 -1.26 -4.37 116.55 121.67 1si4 n ASP 74 Ca -0.01 -2.33 -0.03 0.00 0.71 0.00 0.00 54.79 53.12 1si4 n ASP 74 Cb 0.47 -0.47 0.03 0.00 -0.02 0.00 0.00 41.12 41.13 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 0.84 -0.81 -0.29 -2.24 2.03 0.46 -5.01 116.55 111.53 1si4 n ASP 75 Ca 0.21 -2.10 0.05 0.00 0.52 0.00 0.00 54.79 53.48 1si4 n ASP 75 Cb 0.73 0.35 0.20 0.00 -0.72 0.00 0.00 41.12 41.67 1si4 n ASP 75 CO 0.00 0.00 0.00 0.24 -1.92 0.00 0.00 177.20 175.52 1si4 h MET 76 N 0.74 0.69 -0.38 -0.67 2.86 -1.64 0.55 114.93 117.08 1si4 h MET 76 Ca -0.45 -0.04 0.07 0.00 -2.06 0.00 0.00 59.70 57.22 1si4 h MET 76 Cb 1.39 -0.15 -0.07 0.00 0.06 0.00 0.00 31.60 32.83 1si4 h MET 76 CO -0.17 0.45 -0.06 -1.35 1.06 0.00 0.00 176.91 176.84 1si4 h PRO 77 N 0.71 0.03 -0.15 -0.22 0.11 -1.93 0.52 132.00 131.07 1si4 h PRO 77 Ca 0.43 -0.00 -0.05 0.00 0.11 0.00 0.00 66.00 66.49 1si4 h PRO 77 Cb 0.51 -0.01 -0.00 0.00 0.11 0.00 0.00 31.00 31.61 1si4 h PRO 77 CO -0.31 0.02 -0.09 -0.91 -0.21 0.00 0.00 178.00 176.51 1si4 h ASN 78 N 0.03 0.33 -0.83 -2.05 2.35 -1.88 -2.72 115.58 110.83 1si4 h ASN 78 Ca 0.19 -0.43 0.09 0.00 -0.55 0.00 0.00 56.30 55.59 1si4 h ASN 78 Cb 0.28 -0.09 -0.07 0.00 0.05 0.00 0.00 38.32 38.49 1si4 h ASN 78 CO -0.37 0.69 0.48 0.00 -1.65 0.00 0.00 177.43 176.59 1si4 h ALA 79 N 0.66 1.17 -0.64 -0.83 0.00 -0.33 -2.97 119.26 116.32 1si4 h ALA 79 Ca 0.03 0.02 -0.36 0.00 0.00 0.00 0.00 54.91 54.60 1si4 h ALA 79 Cb 0.57 -0.16 -0.21 0.00 0.00 0.00 0.00 17.79 17.99 1si4 h ALA 79 CO 0.02 0.14 0.19 1.28 0.00 0.00 0.00 179.25 180.88 1si4 n LEU 80 N -4.71 5.34 0.09 0.00 4.77 0.18 -4.70 117.00 117.97 1si4 n LEU 80 Ca 0.13 -3.85 0.04 0.00 -0.03 0.00 0.00 56.01 52.30 1si4 n LEU 80 Cb 0.25 -0.71 0.45 0.00 -2.33 0.00 0.00 43.42 41.07 1si4 n LEU 80 CO 0.28 1.28 1.03 0.77 -1.33 0.00 0.00 177.39 179.42 1si4 h SER 81 N 1.17 0.29 -0.17 -1.43 4.64 -1.31 -1.92 113.55 114.83 1si4 h SER 81 Ca 0.40 -0.03 -0.12 0.00 -0.47 0.00 0.00 61.79 61.58 1si4 h SER 81 Cb 1.96 -0.07 0.00 0.00 -0.31 0.00 0.00 62.40 63.98 1si4 h SER 81 CO 0.75 0.30 -0.34 0.00 -0.87 0.00 0.00 176.83 176.67 1si4 h ALA 82 N 1.74 0.27 -0.26 5.18 0.00 -1.86 -1.79 119.26 122.54 1si4 h ALA 82 Ca 0.08 -0.43 -0.06 0.00 0.00 0.00 0.00 54.91 54.50 1si4 h ALA 82 Cb 0.13 -0.04 -0.02 0.00 0.00 0.00 0.00 17.79 17.86 1si4 h ALA 82 CO -0.00 0.32 -0.11 -0.07 0.00 0.00 0.00 179.25 179.39 1si4 h LEU 83 N 0.17 0.42 -0.86 0.00 3.38 -1.87 -0.93 115.31 115.62 1si4 h LEU 83 Ca 0.00 -0.10 -0.09 0.00 0.09 0.00 0.00 57.88 57.78 1si4 h LEU 83 Cb 0.94 -0.11 -0.02 0.00 0.09 0.00 0.00 40.66 41.57 1si4 h LEU 83 CO 0.08 0.57 -0.15 -1.28 0.09 0.00 0.00 178.44 177.75 1si4 h SER 84 N 0.41 0.68 -0.34 -0.43 0.87 -1.26 0.70 113.55 114.18 1si4 h SER 84 Ca 0.08 -0.21 -0.09 0.00 -1.23 0.00 0.00 61.79 60.34 1si4 h SER 84 Cb 0.45 -0.18 -0.02 0.00 -0.44 0.00 0.00 62.40 62.21 1si4 h SER 84 CO 0.03 0.85 -0.10 0.44 -0.53 0.00 0.00 176.83 177.51 1si4 h ASP 85 N 0.62 0.76 0.16 6.23 5.19 -0.35 -1.23 116.42 127.80 1si4 h ASP 85 Ca 0.10 -0.22 -0.01 0.00 -0.62 0.00 0.00 57.03 56.28 1si4 h ASP 85 Cb 0.60 -0.20 0.00 0.00 0.18 0.00 0.00 39.33 39.91 1si4 h ASP 85 CO 0.04 0.89 -0.08 0.25 -3.12 0.00 0.00 179.24 177.22 1si4 h LEU 86 N 0.70 -0.18 -0.11 1.55 5.85 -0.54 -2.43 115.31 120.14 1si4 h LEU 86 Ca 0.12 -0.36 -0.23 0.00 0.84 0.00 0.00 57.88 58.26 1si4 h LEU 86 Cb 0.58 0.05 -0.00 0.00 0.37 0.00 0.00 40.66 41.65 1si4 h LEU 86 CO 0.04 0.36 -1.01 0.45 -0.34 0.00 0.00 178.44 177.94 1si4 h HIS 87 N -0.84 0.41 0.00 1.25 3.86 -0.94 0.11 115.15 119.00 1si4 h HIS 87 Ca -0.02 -0.25 -0.19 0.00 -1.16 0.00 0.00 60.37 58.74 1si4 h HIS 87 Cb 0.53 -0.04 -0.03 0.00 1.06 0.00 0.00 27.41 28.93 1si4 h HIS 87 CO 0.08 1.11 -1.07 0.00 0.86 0.00 0.00 177.93 178.91 1si4 h ALA 88 N 0.80 0.22 0.00 2.45 0.00 -1.10 0.10 119.26 121.73 1si4 h ALA 88 Ca -0.08 -1.10 -0.00 0.00 0.00 0.00 0.00 54.91 53.73 1si4 h ALA 88 Cb 1.68 0.64 -0.00 0.00 0.00 0.00 0.00 17.79 20.11 1si4 h ALA 88 CO 0.16 0.60 -0.01 0.45 0.00 0.00 0.00 179.25 180.46 1si4 h HIS 89 N -1.00 0.00 0.19 0.00 3.86 -1.48 -3.29 115.15 113.42 1si4 h HIS 89 Ca -0.29 0.00 -0.32 0.00 -1.16 0.00 0.00 60.37 58.60 1si4 h HIS 89 Cb 1.24 0.00 0.02 0.00 1.06 0.00 0.00 27.41 29.73 1si4 h HIS 89 CO 0.11 0.65 -1.51 -0.22 0.86 0.00 0.00 177.93 177.82 1si4 h LYS 90 N -1.00 0.40 0.00 2.45 3.64 -1.41 -3.39 116.57 117.25 1si4 h LYS 90 Ca -0.00 -0.68 -0.01 0.00 -1.27 0.00 0.00 60.65 58.69 1si4 h LYS 90 Cb 0.65 0.25 -0.00 0.00 -0.41 0.00 0.00 32.23 32.72 1si4 h LYS 90 CO -0.00 1.32 -1.95 1.28 -2.27 0.00 0.00 179.45 177.83 1si4 n LEU 91 N -3.75 0.05 -4.02 5.20 4.77 0.39 -5.01 117.00 114.62 1si4 n LEU 91 Ca -0.22 0.02 -0.37 0.00 -0.03 0.00 0.00 56.01 55.41 1si4 n LEU 91 Cb 1.02 0.01 -0.01 0.00 -2.33 0.00 0.00 43.42 42.11 1si4 n LEU 91 CO 0.52 -0.00 -0.22 0.54 -1.33 0.00 0.00 177.39 176.89 1si4 n ARG 92 N -2.29 -1.08 -2.20 3.23 1.74 -0.31 -4.85 116.66 110.90 1si4 n ARG 92 Ca -0.04 0.21 -0.42 0.00 -0.77 0.00 0.00 57.85 56.83 1si4 n ARG 92 Cb 0.58 -3.40 -0.03 0.00 -1.02 0.00 0.00 32.46 28.59 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 -3.76 3.71 0.24 1.55 1.01 -0.13 -4.97 120.40 118.05 1si4 s VAL 93 Ca 0.31 1.05 -0.31 0.00 0.00 0.00 0.00 61.98 63.04 1si4 s VAL 93 Cb -0.15 -3.68 -0.11 0.00 0.00 0.00 0.00 36.38 32.44 1si4 s VAL 93 CO 0.94 -0.02 1.57 -0.62 0.00 0.00 0.00 175.10 176.97 1si4 s ASP 94 N 2.10 6.49 0.46 3.32 -1.08 -1.26 -4.87 116.67 121.83 1si4 s ASP 94 Ca 0.65 2.80 0.26 0.00 -0.52 0.00 0.00 52.55 55.74 1si4 s ASP 94 Cb -0.31 -2.62 1.30 0.00 -1.46 0.00 0.00 42.92 39.83 1si4 s ASP 94 CO 0.26 -0.85 1.79 -0.65 0.52 0.00 0.00 175.17 176.24 1si4 h PRO 95 N 5.58 0.21 -0.46 4.34 0.11 -1.97 -1.42 132.00 138.40 1si4 h PRO 95 Ca -0.45 -0.01 0.02 0.00 0.11 0.00 0.00 66.00 65.66 1si4 h PRO 95 Cb 1.21 -0.05 -0.02 0.00 0.11 0.00 0.00 31.00 32.25 1si4 h PRO 95 CO 0.84 0.14 0.31 -0.24 -0.21 0.00 0.00 178.00 178.84 1si4 h VAL 96 N 0.22 1.08 0.00 3.15 3.04 -2.01 -2.10 116.25 119.62 1si4 h VAL 96 Ca 0.57 -0.19 -0.07 0.00 -1.01 0.00 0.00 66.70 66.00 1si4 h VAL 96 Cb 1.80 0.46 -0.01 0.00 -2.01 0.00 0.00 31.29 31.54 1si4 h VAL 96 CO -0.17 0.10 -0.31 0.78 -1.01 0.00 0.00 177.57 176.96 1si4 h ASN 97 N 0.57 0.00 0.73 3.17 4.21 -1.62 -1.92 115.58 120.71 1si4 h ASN 97 Ca 0.18 0.00 -0.06 0.00 1.21 0.00 0.00 56.30 57.63 1si4 h ASN 97 Cb 0.03 0.00 -0.01 0.00 -1.12 0.00 0.00 38.32 37.22 1si4 h ASN 97 CO -0.04 0.31 -0.30 -0.26 -1.29 0.00 0.00 177.43 175.85 1si4 h PHE 98 N 0.00 0.00 -0.03 1.19 -1.00 -1.52 -1.90 116.94 113.68 1si4 h PHE 98 Ca -0.00 0.00 -0.18 0.00 2.81 0.00 0.00 57.97 60.60 1si4 h PHE 98 Cb 0.60 0.00 -0.01 0.00 3.61 0.00 0.00 35.95 40.15 1si4 h PHE 98 CO 0.00 0.30 -0.77 0.87 -1.61 0.00 0.00 178.31 177.10 1si4 h LYS 99 N 0.00 0.24 -0.08 1.51 1.57 -1.34 -1.66 116.57 116.80 1si4 h LYS 99 Ca -0.00 -0.21 -0.03 0.00 -1.87 0.00 0.00 60.65 58.54 1si4 h LYS 99 Cb 0.74 0.05 -0.00 0.00 0.08 0.00 0.00 32.23 33.10 1si4 h LYS 99 CO 0.04 0.89 -0.05 -0.07 -0.57 0.00 0.00 179.45 179.69 1si4 h LEU 100 N 0.15 0.18 -0.37 2.94 3.38 -1.02 -2.15 115.31 118.43 1si4 h LEU 100 Ca -0.03 -0.44 -0.11 0.00 0.09 0.00 0.00 57.88 57.38 1si4 h LEU 100 Cb 1.35 -0.05 -0.01 0.00 0.09 0.00 0.00 40.66 42.04 1si4 h LEU 100 CO 0.12 0.58 -0.22 0.25 0.09 0.00 0.00 178.44 179.26 1si4 h LEU 101 N -0.22 0.83 -0.39 1.67 5.85 -1.42 -1.46 115.31 120.17 1si4 h LEU 101 Ca 0.02 -0.42 0.08 0.00 0.84 0.00 0.00 57.88 58.39 1si4 h LEU 101 Cb 0.52 -0.23 -0.07 0.00 0.37 0.00 0.00 40.66 41.25 1si4 h LEU 101 CO 0.01 1.07 -0.05 0.28 -0.34 0.00 0.00 178.44 179.41 1si4 h SER 102 N 0.59 -0.27 -0.89 1.25 0.02 -1.33 0.41 113.55 113.33 1si4 h SER 102 Ca 0.08 0.11 0.01 0.00 -0.84 0.00 0.00 61.79 61.15 1si4 h SER 102 Cb 0.78 0.21 -0.05 0.00 0.14 0.00 0.00 62.40 63.48 1si4 h SER 102 CO 0.06 -0.09 0.59 -0.74 -1.14 0.00 0.00 176.83 175.51 1si4 h HIS 103 N 0.04 1.11 0.00 3.45 -0.00 -1.22 0.24 115.15 118.77 1si4 h HIS 103 Ca 0.19 0.03 -0.06 0.00 -0.00 0.00 0.00 60.37 60.52 1si4 h HIS 103 Cb 0.28 -0.37 -0.01 0.00 -0.00 0.00 0.00 27.41 27.31 1si4 h HIS 103 CO -0.31 0.69 -0.30 0.00 -0.00 0.00 0.00 177.93 178.01 1si4 h LEU 105 N 0.00 0.63 -1.62 0.00 3.38 0.95 -2.43 115.31 116.22 1si4 h LEU 105 Ca -0.00 -0.54 0.00 0.00 0.09 0.00 0.00 57.88 57.42 1si4 h LEU 105 Cb 0.85 -0.20 0.00 0.00 0.09 0.00 0.00 40.66 41.40 1si4 h LEU 105 CO 0.04 1.36 0.00 -0.07 0.09 0.00 0.00 178.44 179.86 1si4 h LEU 106 N 0.24 0.00 0.07 1.67 3.38 -0.53 -1.78 115.31 118.36 1si4 h LEU 106 Ca -0.11 0.00 -0.32 0.00 0.09 0.00 0.00 57.88 57.53 1si4 h LEU 106 Cb 1.71 0.00 -0.03 0.00 0.09 0.00 0.00 40.66 42.43 1si4 h LEU 106 CO 0.19 0.00 -1.81 0.58 0.09 0.00 0.00 178.44 177.49 1si4 h VAL 107 N 0.00 0.79 0.00 1.22 2.07 -1.21 -2.85 116.25 116.27 1si4 h VAL 107 Ca 0.00 -2.56 -0.11 0.00 0.82 0.00 0.00 66.70 64.85 1si4 h VAL 107 Cb 0.28 2.50 -0.02 0.00 -1.52 0.00 0.00 31.29 32.53 1si4 h VAL 107 CO 0.00 0.70 -0.52 0.74 0.02 0.00 0.00 177.57 178.52 1si4 h THR 108 N 0.04 1.32 0.14 2.57 2.02 -1.00 -1.76 112.91 116.23 1si4 h THR 108 Ca -0.34 -1.80 -0.22 0.00 0.77 0.00 0.00 66.41 64.83 1si4 h THR 108 Cb 2.02 1.98 0.02 0.00 -1.74 0.00 0.00 68.15 70.44 1si4 h THR 108 CO 0.09 0.51 -0.93 -0.07 0.37 0.00 0.00 175.52 175.49 1si4 h LEU 109 N 0.00 0.58 -1.46 2.58 3.38 -1.45 -1.36 115.31 117.58 1si4 h LEU 109 Ca -0.01 -0.91 -0.05 0.00 0.09 0.00 0.00 57.88 57.01 1si4 h LEU 109 Cb 0.94 -0.19 -0.01 0.00 0.09 0.00 0.00 40.66 41.50 1si4 h LEU 109 CO 0.07 1.44 -0.24 0.00 0.09 0.00 0.00 178.44 179.80 1si4 h ALA 110 N 0.15 1.21 0.04 1.53 0.00 -1.46 0.29 119.26 121.02 1si4 h ALA 110 Ca -0.15 -0.21 -0.13 0.00 0.00 0.00 0.00 54.91 54.41 1si4 h ALA 110 Cb 1.70 -0.04 -0.00 0.00 0.00 0.00 0.00 17.79 19.45 1si4 h ALA 110 CO 0.18 0.29 -0.67 0.00 0.00 0.00 0.00 179.25 179.05 1si4 h ALA 111 N 1.76 0.07 0.11 0.00 0.00 -1.38 -3.32 119.26 116.52 1si4 h ALA 111 Ca -0.00 -0.80 -0.27 0.00 0.00 0.00 0.00 54.91 53.84 1si4 h ALA 111 Cb 0.58 0.27 0.01 0.00 0.00 0.00 0.00 17.79 18.64 1si4 h ALA 111 CO 0.03 0.37 -1.20 0.45 0.00 0.00 0.00 179.25 178.90 1si4 h HIS 112 N -0.77 0.65 -2.15 0.00 -0.00 -1.19 -3.40 115.15 108.29 1si4 h HIS 112 Ca -0.16 -0.43 -0.56 0.00 -0.00 0.00 0.00 60.37 59.22 1si4 h HIS 112 Cb 1.31 -0.04 -0.41 0.00 -0.00 0.00 0.00 27.41 28.27 1si4 h HIS 112 CO 0.20 1.31 -0.83 1.28 -0.00 0.00 0.00 177.93 179.89 1si4 n LEU 113 N -3.64 2.75 -0.28 2.43 4.77 0.10 -4.96 117.00 118.16 1si4 n LEU 113 Ca -0.10 -5.30 0.17 0.00 -0.03 0.00 0.00 56.01 50.76 1si4 n LEU 113 Cb 0.98 -0.11 0.45 0.00 -2.33 0.00 0.00 43.42 42.41 1si4 n LEU 113 CO 0.55 2.21 1.22 -0.65 -1.33 0.00 0.00 177.39 179.38 1si4 h PRO 114 N 3.51 0.52 0.00 3.23 0.11 -1.70 -0.65 132.00 137.02 1si4 h PRO 114 Ca 0.13 -0.03 0.00 0.00 0.11 0.00 0.00 66.00 66.21 1si4 h PRO 114 Cb 0.71 -0.12 0.00 0.00 0.11 0.00 0.00 31.00 31.71 1si4 h PRO 114 CO 0.69 0.34 0.00 0.00 -0.21 0.00 0.00 178.00 178.83 1si4 n ALA 115 N -2.46 2.05 -0.07 -0.75 0.00 -1.26 -3.12 120.51 114.90 1si4 n ALA 115 Ca 0.21 0.00 -0.13 0.00 0.00 0.00 0.00 53.44 53.52 1si4 n ALA 115 Cb 0.66 -1.43 -0.14 0.00 0.00 0.00 0.00 19.45 18.54 1si4 n ALA 115 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.50 177.89 1si4 n GLU 116 N -2.12 0.68 -0.31 0.00 -0.58 -0.30 -4.57 120.64 113.44 1si4 n GLU 116 Ca 0.04 0.14 -0.02 0.00 -0.42 0.00 0.00 57.16 56.91 1si4 n GLU 116 Cb 0.34 -1.62 -0.03 0.00 -0.57 0.00 0.00 31.44 29.56 1si4 n GLU 116 CO 0.00 0.00 0.00 0.34 -0.48 0.00 0.00 177.13 176.99 1si4 n PHE 117 N -3.03 0.00 -0.62 -0.32 7.35 -0.90 -4.71 117.46 115.23 1si4 n PHE 117 Ca -0.31 -0.54 -0.30 0.00 -0.76 0.00 0.00 57.45 55.54 1si4 n PHE 117 Cb 1.08 -0.58 0.21 0.00 0.35 0.00 0.00 39.48 40.55 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 1.46 2.06 0.31 -2.13 -4.23 -1.26 -4.68 115.64 107.17 1si4 s THR 118 Ca 0.11 0.02 0.00 0.00 -1.18 0.00 0.00 61.69 60.65 1si4 s THR 118 Cb 0.05 -2.07 0.20 0.00 1.34 0.00 0.00 72.50 72.03 1si4 s THR 118 CO 0.00 -0.03 1.90 -0.65 -0.54 0.00 0.00 174.62 175.31 1si4 h PRO 119 N -2.28 0.82 -0.21 3.99 0.11 -1.99 -1.39 132.00 131.05 1si4 h PRO 119 Ca -0.53 -0.12 -0.12 0.00 0.11 0.00 0.00 66.00 65.34 1si4 h PRO 119 Cb 1.30 -0.15 -0.01 0.00 0.11 0.00 0.00 31.00 32.25 1si4 h PRO 119 CO 0.46 0.66 -0.39 0.00 -0.21 0.00 0.00 178.00 178.52 1si4 h ALA 120 N 1.46 0.94 0.00 -0.75 0.00 -1.95 -2.29 119.26 116.66 1si4 h ALA 120 Ca 0.20 -0.42 -0.18 0.00 0.00 0.00 0.00 54.91 54.51 1si4 h ALA 120 Cb 0.13 -0.11 -0.03 0.00 0.00 0.00 0.00 17.79 17.79 1si4 h ALA 120 CO -0.02 0.62 -0.84 0.28 0.00 0.00 0.00 179.25 179.29 1si4 h VAL 121 N 0.40 1.61 0.13 0.00 2.07 -1.77 -2.43 116.25 116.26 1si4 h VAL 121 Ca 0.04 -2.89 -0.01 0.00 0.82 0.00 0.00 66.70 64.66 1si4 h VAL 121 Cb 0.86 2.56 0.00 0.00 -1.52 0.00 0.00 31.29 33.19 1si4 h VAL 121 CO 0.07 0.83 -0.06 -0.74 0.02 0.00 0.00 177.57 177.68 1si4 h HIS 122 N 0.00 -0.17 0.00 1.57 6.17 -1.16 0.26 115.15 121.82 1si4 h HIS 122 Ca -0.01 -0.00 -0.05 0.00 0.71 0.00 0.00 60.37 61.02 1si4 h HIS 122 Cb 1.49 0.05 -0.01 0.00 2.52 0.00 0.00 27.41 31.47 1si4 h HIS 122 CO 0.00 0.07 -0.24 0.00 0.71 0.00 0.00 177.93 178.48 1si4 h ALA 123 N 0.44 1.38 0.06 5.26 0.00 -1.46 -0.66 119.26 124.29 1si4 h ALA 123 Ca -0.02 -0.21 -0.28 0.00 0.00 0.00 0.00 54.91 54.40 1si4 h ALA 123 Cb 0.31 -0.04 -0.02 0.00 0.00 0.00 0.00 17.79 18.04 1si4 h ALA 123 CO 0.03 0.29 -1.42 0.77 0.00 0.00 0.00 179.25 178.93 1si4 h SER 124 N 0.00 0.20 0.55 0.00 0.02 -1.24 -2.89 113.55 110.19 1si4 h SER 124 Ca -0.00 -0.27 -0.16 0.00 -0.84 0.00 0.00 61.79 60.52 1si4 h SER 124 Cb 0.49 -0.06 -0.02 0.00 0.14 0.00 0.00 62.40 62.95 1si4 h SER 124 CO 0.03 1.23 -0.70 -0.07 -1.14 0.00 0.00 176.83 176.18 1si4 h LEU 125 N 0.03 0.15 -0.09 5.07 3.38 -0.12 -1.88 115.31 121.85 1si4 h LEU 125 Ca -0.18 -0.10 -0.01 0.00 0.09 0.00 0.00 57.88 57.68 1si4 h LEU 125 Cb 1.94 -0.04 -0.00 0.00 0.09 0.00 0.00 40.66 42.65 1si4 h LEU 125 CO 0.14 0.80 0.01 -0.78 0.09 0.00 0.00 178.44 178.69 1si4 h ASP 126 N 0.08 0.14 0.02 -0.43 3.58 -1.19 0.07 116.42 118.69 1si4 h ASP 126 Ca -0.01 -0.29 -0.00 0.00 0.42 0.00 0.00 57.03 57.15 1si4 h ASP 126 Cb 1.24 -0.04 0.00 0.00 1.72 0.00 0.00 39.33 42.25 1si4 h ASP 126 CO 0.10 0.39 -0.01 0.11 -2.88 0.00 0.00 179.24 176.96 1si4 h LYS 127 N -0.11 -0.02 -0.83 0.28 1.57 -1.51 -1.48 116.57 114.46 1si4 h LYS 127 Ca 0.03 0.00 0.11 0.00 -1.87 0.00 0.00 60.65 58.92 1si4 h LYS 127 Cb 0.32 0.00 -0.08 0.00 0.08 0.00 0.00 32.23 32.55 1si4 h LYS 127 CO 0.00 0.09 0.46 0.35 -0.57 0.00 0.00 179.45 179.79 1si4 h PHE 128 N -0.13 0.83 0.00 -1.35 3.57 -1.30 -0.02 116.94 118.55 1si4 h PHE 128 Ca -0.00 0.03 -0.03 0.00 3.53 0.00 0.00 57.97 61.50 1si4 h PHE 128 Cb 0.12 -0.25 -0.00 0.00 2.79 0.00 0.00 35.95 38.61 1si4 h PHE 128 CO -0.04 0.30 -0.15 -0.07 -2.23 0.00 0.00 178.31 176.13 1si4 h LEU 129 N 0.75 0.00 -0.11 0.59 3.38 -0.76 -2.58 115.31 116.58 1si4 h LEU 129 Ca 0.42 0.00 -0.23 0.00 0.09 0.00 0.00 57.88 58.16 1si4 h LEU 129 Cb 0.45 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 41.19 1si4 h LEU 129 CO -0.28 0.15 -1.02 0.00 0.09 0.00 0.00 178.44 177.38 1si4 h ALA 130 N 1.85 0.33 -0.32 1.53 0.00 -0.05 -2.08 119.26 120.53 1si4 h ALA 130 Ca -0.00 -0.78 -0.12 0.00 0.00 0.00 0.00 54.91 54.00 1si4 h ALA 130 Cb 0.83 -0.04 -0.01 0.00 0.00 0.00 0.00 17.79 18.57 1si4 h ALA 130 CO 0.02 0.92 -0.31 0.77 0.00 0.00 0.00 179.25 180.65 1si4 h SER 131 N 0.13 0.70 0.49 0.00 0.02 -0.85 -1.17 113.55 112.88 1si4 h SER 131 Ca -0.08 -0.28 -0.14 0.00 -0.84 0.00 0.00 61.79 60.44 1si4 h SER 131 Cb 1.69 -0.20 -0.01 0.00 0.14 0.00 0.00 62.40 64.02 1si4 h SER 131 CO 0.16 0.97 -0.64 0.58 -1.14 0.00 0.00 176.83 176.76 1si4 h VAL 132 N 0.58 1.42 -0.27 2.27 2.07 -1.47 -2.02 116.25 118.83 1si4 h VAL 132 Ca 0.07 -2.11 -0.16 0.00 0.82 0.00 0.00 66.70 65.31 1si4 h VAL 132 Cb 0.81 2.11 -0.00 0.00 -1.52 0.00 0.00 31.29 32.69 1si4 h VAL 132 CO 0.07 0.61 -0.49 0.28 0.02 0.00 0.00 177.57 178.06 1si4 h SER 133 N 0.10 0.82 0.11 0.57 0.02 -1.06 -2.00 113.55 112.11 1si4 h SER 133 Ca -0.01 -0.41 -0.01 0.00 -0.84 0.00 0.00 61.79 60.52 1si4 h SER 133 Cb 1.15 -0.23 0.00 0.00 0.14 0.00 0.00 62.40 63.45 1si4 h SER 133 CO 0.09 1.17 -0.05 0.74 -1.14 0.00 0.00 176.83 177.64 1si4 h THR 134 N 0.59 1.04 -0.98 -2.27 2.02 -1.07 -1.76 112.91 110.48 1si4 h THR 134 Ca 0.03 -0.58 0.14 0.00 0.77 0.00 0.00 66.41 66.77 1si4 h THR 134 Cb 1.06 1.41 -0.09 0.00 -1.74 0.00 0.00 68.15 68.79 1si4 h THR 134 CO 0.10 0.14 0.62 0.58 0.37 0.00 0.00 175.52 177.33 1si4 h VAL 135 N -0.41 0.85 0.00 3.16 2.07 -1.36 -0.75 116.25 119.81 1si4 h VAL 135 Ca -0.01 -0.30 0.00 0.00 0.82 0.00 0.00 66.70 67.21 1si4 h VAL 135 Cb 0.34 -0.10 0.00 0.00 -1.52 0.00 0.00 31.29 30.01 1si4 h VAL 135 CO 0.02 0.16 -0.19 0.18 0.02 0.00 0.00 177.57 177.77 1si4 n LEU 136 N -4.64 0.23 -0.46 2.57 4.32 -0.75 -3.50 117.00 114.78 1si4 n LEU 136 Ca 0.20 0.33 0.04 0.00 -0.02 0.00 0.00 56.01 56.56 1si4 n LEU 136 Cb 0.43 -0.40 0.10 0.00 -1.62 0.00 0.00 43.42 41.94 1si4 n LEU 136 CO 0.26 0.03 0.54 0.35 -1.22 0.00 0.00 177.39 177.36 1si4 n THR 137 N -1.57 0.73 -4.64 -5.08 -2.24 -0.58 -2.93 114.28 97.98 1si4 n THR 137 Ca 0.06 -0.87 -0.33 0.00 -2.27 0.00 0.00 64.05 60.64 1si4 n THR 137 Cb 0.35 0.68 -0.12 0.00 -2.10 0.00 0.00 70.33 69.14 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 -0.93 4.46 -0.44 3.42 0.01 -0.39 -4.88 113.70 114.96 1si4 s SER 138 Ca 0.16 -0.13 -0.19 0.00 1.31 0.00 0.00 55.95 57.10 1si4 s SER 138 Cb 0.09 -1.36 0.03 0.00 0.21 0.00 0.00 66.02 64.99 1si4 s SER 138 CO 0.12 0.28 0.55 -0.54 0.41 0.00 0.00 173.24 174.05 1si4 s LYS 139 N -0.29 3.17 -0.11 12.44 1.02 -1.26 -4.89 119.74 129.82 1si4 s LYS 139 Ca 0.04 -0.62 0.14 0.00 0.02 0.00 0.00 55.97 55.55 1si4 s LYS 139 Cb -0.13 -3.98 0.26 0.00 -0.52 0.00 0.00 37.83 33.47 1si4 s LYS 139 CO 0.03 -0.96 1.13 2.48 -0.92 0.00 0.00 175.35 177.10 1si4 n TYR 140 N 5.94 0.00 1.15 3.18 0.18 -1.26 -5.18 117.16 121.17 1si4 n TYR 140 Ca -0.05 -0.84 0.09 0.00 1.88 0.00 0.00 57.90 58.98 1si4 n TYR 140 Cb 0.47 -0.15 0.55 0.00 -0.38 0.00 0.00 39.34 39.83 1si4 n TYR 140 CO 0.00 0.00 0.00 0.54 -2.08 0.00 0.00 176.86 175.32