#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1yit s HIS 2 N 0.00 2.59 -0.26 1.12 3.76 0.15 -4.34 115.29 118.31 1yit s HIS 2 Ca 0.00 -0.24 -0.14 0.00 -0.15 0.00 0.00 55.06 54.53 1yit s HIS 2 Cb 0.00 -1.31 -0.04 0.00 1.11 0.00 0.00 32.58 32.34 1yit s HIS 2 CO 0.00 0.47 0.34 0.00 -0.85 0.00 0.00 174.74 174.69 1yit s ALA 3 N -1.50 3.56 -0.19 -1.40 0.00 0.53 -0.57 121.76 122.19 1yit s ALA 3 Ca 0.22 -0.81 -0.07 0.00 0.00 0.00 0.00 51.96 51.29 1yit s ALA 3 Cb -0.09 -2.64 -0.04 0.00 0.00 0.00 0.00 23.12 20.35 1yit s ALA 3 CO 0.13 -0.55 0.07 -0.51 0.00 0.00 0.00 175.76 174.90 1yit s LEU 4 N 1.83 3.80 -0.10 0.00 1.43 0.11 -2.52 118.68 123.23 1yit s LEU 4 Ca 0.14 0.07 -0.01 0.00 -1.03 0.00 0.00 54.13 53.30 1yit s LEU 4 Cb -0.15 -1.97 0.03 0.00 0.03 0.00 0.00 46.19 44.13 1yit s LEU 4 CO 0.09 0.16 -0.05 -0.69 0.23 0.00 0.00 176.35 176.09 1yit s VAL 5 N 0.46 0.84 -0.01 -1.59 1.01 -0.18 -0.93 120.40 119.99 1yit s VAL 5 Ca 0.03 -0.19 -0.30 0.00 0.00 0.00 0.00 61.98 61.53 1yit s VAL 5 Cb -0.13 -0.91 -0.04 0.00 0.00 0.00 0.00 36.38 35.30 1yit s VAL 5 CO 0.01 0.32 1.24 -1.58 0.00 0.00 0.00 175.10 175.09 1yit s GLN 6 N 1.78 4.36 -0.00 2.72 0.74 -1.03 -0.35 119.66 127.89 1yit s GLN 6 Ca 0.05 1.76 0.02 0.00 0.05 0.00 0.00 55.36 57.24 1yit s GLN 6 Cb -0.13 -3.51 -0.03 0.00 1.10 0.00 0.00 33.01 30.45 1yit s GLN 6 CO -0.07 -0.42 0.09 1.28 -0.55 0.00 0.00 175.29 175.61 1yit n LEU 7 N 4.90 0.09 -4.23 3.68 4.77 -0.62 -0.45 117.00 125.14 1yit n LEU 7 Ca 0.11 -0.42 -0.29 0.00 -0.03 0.00 0.00 56.01 55.38 1yit n LEU 7 Cb 0.46 0.00 -0.16 0.00 -2.33 0.00 0.00 43.42 41.38 1yit n LEU 7 CO 0.56 0.02 -0.54 -0.13 -1.33 0.00 0.00 177.39 175.97 1yit s ARG 8 N -1.38 2.20 1.17 3.23 0.52 -1.10 -4.92 118.95 118.68 1yit s ARG 8 Ca 0.01 -0.80 -0.13 0.00 -0.52 0.00 0.00 55.73 54.28 1yit s ARG 8 Cb 0.02 -1.92 0.29 0.00 0.52 0.00 0.00 34.95 33.86 1yit s ARG 8 CO 0.10 0.36 1.03 0.20 0.02 0.00 0.00 175.30 177.00 1yit s GLY 9 N -0.17 1.54 0.17 -3.53 0.00 -1.26 -4.90 107.32 99.16 1yit s GLY 9 Ca -0.01 -0.12 -0.03 0.00 0.00 0.00 0.00 44.72 44.56 1yit s GLY 9 CO 0.02 0.61 1.42 1.05 0.00 0.00 0.00 173.10 176.20 1yit h GLU 10 N -2.67 0.44 -6.38 2.90 4.11 -1.97 -3.43 114.58 107.57 1yit h GLU 10 Ca -0.62 -0.36 -0.62 0.00 0.07 0.00 0.00 59.36 57.82 1yit h GLU 10 Cb 1.33 0.08 0.05 0.00 0.50 0.00 0.00 28.75 30.71 1yit h GLU 10 CO 0.50 1.00 0.76 0.28 0.07 0.00 0.00 179.01 181.63 1yit n VAL 11 N -3.84 0.11 -0.70 -1.06 0.31 -1.26 -1.37 118.33 110.53 1yit n VAL 11 Ca -0.05 -0.02 0.00 0.00 -0.01 0.00 0.00 64.34 64.26 1yit n VAL 11 Cb 0.72 -1.38 0.00 0.00 -0.91 0.00 0.00 33.84 32.27 1yit n VAL 11 CO 0.00 0.00 0.00 0.59 -1.32 0.00 0.00 176.83 176.10 1yit n ASN 12 N 3.83 0.00 -4.78 4.52 3.02 -1.26 -5.00 115.26 115.59 1yit n ASN 12 Ca 0.19 0.00 -0.39 0.00 -0.03 0.00 0.00 54.58 54.35 1yit n ASN 12 Cb 0.25 -0.66 -0.06 0.00 -0.61 0.00 0.00 39.78 38.70 1yit n ASN 12 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 1yit s MET 13 N -0.23 4.31 0.16 3.52 0.23 -0.47 -4.98 119.30 121.84 1yit s MET 13 Ca 0.00 0.82 -0.32 0.00 -1.03 0.00 0.00 55.69 55.15 1yit s MET 13 Cb 0.00 -3.29 -0.17 0.00 -1.53 0.00 0.00 34.83 29.84 1yit s MET 13 CO 0.00 0.51 0.93 0.72 -2.03 0.00 0.00 175.02 175.14 1yit n HIS 14 N 2.15 0.60 -0.22 3.16 8.25 -1.26 -4.73 115.22 123.17 1yit n HIS 14 Ca -0.08 0.85 -0.06 0.00 -0.26 0.00 0.00 57.72 58.17 1yit n HIS 14 Cb 0.51 -2.14 0.04 0.00 1.12 0.00 0.00 29.99 29.51 1yit n HIS 14 CO 0.00 0.00 0.00 1.15 0.64 0.00 0.00 176.34 178.13 1yit h THR 15 N 2.14 1.20 0.00 1.59 2.02 -1.96 -0.55 112.91 117.34 1yit h THR 15 Ca -0.40 -0.50 -0.01 0.00 0.77 0.00 0.00 66.41 66.27 1yit h THR 15 Cb 1.39 0.40 -0.00 0.00 -1.74 0.00 0.00 68.15 68.20 1yit h THR 15 CO 0.64 0.22 -0.06 -2.24 0.37 0.00 0.00 175.52 174.45 1yit h ASP 16 N 0.84 0.00 0.15 4.18 2.03 -1.99 0.46 116.42 122.09 1yit h ASP 16 Ca 0.22 0.00 -0.24 0.00 -0.73 0.00 0.00 57.03 56.28 1yit h ASP 16 Cb 0.05 0.00 0.02 0.00 -0.83 0.00 0.00 39.33 38.56 1yit h ASP 16 CO -0.03 0.06 -1.10 0.40 -1.03 0.00 0.00 179.24 177.53 1yit h ILE 17 N 0.00 1.32 -0.80 4.15 2.04 -1.70 -3.16 117.51 119.36 1yit h ILE 17 Ca -0.00 -2.51 -0.03 0.00 1.00 0.00 0.00 64.86 63.32 1yit h ILE 17 Cb 0.23 3.02 -0.04 0.00 -0.74 0.00 0.00 36.82 39.29 1yit h ILE 17 CO 0.01 0.72 0.38 -0.61 0.00 0.00 0.00 178.15 178.65 1yit h GLN 18 N -0.29 1.16 -0.50 2.37 4.15 -0.44 -2.01 115.11 119.56 1yit h GLN 18 Ca -0.21 -0.18 -0.02 0.00 0.77 0.00 0.00 58.65 59.01 1yit h GLN 18 Cb 1.75 -0.21 -0.02 0.00 0.21 0.00 0.00 27.48 29.21 1yit h GLN 18 CO 0.14 0.91 0.22 -0.44 -1.93 0.00 0.00 178.83 177.72 1yit h ASP 19 N 1.14 0.64 -0.12 -0.69 3.32 -1.04 -1.64 116.42 118.04 1yit h ASP 19 Ca 0.27 -0.07 -0.01 0.00 0.02 0.00 0.00 57.03 57.25 1yit h ASP 19 Cb 0.13 -0.16 -0.00 0.00 0.22 0.00 0.00 39.33 39.51 1yit h ASP 19 CO -0.03 0.57 0.03 0.74 -1.72 0.00 0.00 179.24 178.82 1yit h THR 20 N 0.71 1.20 -0.88 0.35 2.02 -1.35 0.17 112.91 115.13 1yit h THR 20 Ca 0.18 -0.61 0.14 0.00 0.77 0.00 0.00 66.41 66.89 1yit h THR 20 Cb 0.11 1.38 -0.07 0.00 -1.74 0.00 0.00 68.15 67.84 1yit h THR 20 CO -0.02 0.18 0.57 -0.07 0.37 0.00 0.00 175.52 176.55 1yit h LEU 21 N -0.02 0.66 -0.50 2.58 3.38 -0.92 0.12 115.31 120.61 1yit h LEU 21 Ca 0.04 0.04 -0.17 0.00 0.09 0.00 0.00 57.88 57.88 1yit h LEU 21 Cb 0.25 -0.09 -0.01 0.00 0.09 0.00 0.00 40.66 40.90 1yit h LEU 21 CO 0.00 0.34 -0.64 -0.33 0.09 0.00 0.00 178.44 177.90 1yit h GLU 22 N 0.70 0.43 0.00 1.13 5.08 -0.66 0.98 114.58 122.23 1yit h GLU 22 Ca 0.44 -0.31 -0.06 0.00 -1.00 0.00 0.00 59.36 58.43 1yit h GLU 22 Cb 0.70 0.05 -0.01 0.00 0.50 0.00 0.00 28.75 29.99 1yit h GLU 22 CO -0.20 0.93 -0.29 0.52 -1.00 0.00 0.00 179.01 178.96 1yit h MET 23 N 0.31 0.00 -1.13 2.33 2.86 0.18 -1.18 114.93 118.30 1yit h MET 23 Ca -0.01 0.00 -0.43 0.00 -2.06 0.00 0.00 59.70 57.20 1yit h MET 23 Cb 1.18 0.00 -0.22 0.00 0.06 0.00 0.00 31.60 32.63 1yit h MET 23 CO 0.11 0.29 0.55 1.28 1.06 0.00 0.00 176.91 180.20 1yit n LEU 24 N -3.76 6.32 -2.03 1.22 4.77 -0.05 -4.90 117.00 118.58 1yit n LEU 24 Ca -0.01 -3.36 -0.09 0.00 -0.03 0.00 0.00 56.01 52.51 1yit n LEU 24 Cb 0.39 -0.87 -0.02 0.00 -2.33 0.00 0.00 43.42 40.59 1yit n LEU 24 CO 0.35 1.10 -0.11 0.59 -1.33 0.00 0.00 177.39 178.00 1yit n ASN 25 N -0.48 -2.90 -4.29 -1.43 3.02 -0.45 -4.84 115.26 103.90 1yit n ASN 25 Ca 0.44 0.26 -0.34 0.00 -0.03 0.00 0.00 54.58 54.90 1yit n ASN 25 Cb 1.01 -2.62 -0.14 0.00 -0.61 0.00 0.00 39.78 37.41 1yit n ASN 25 CO 0.00 0.00 0.00 0.27 -2.62 0.00 0.00 177.26 174.91 1yit s ILE 26 N -2.22 3.10 -0.05 2.41 -4.36 0.31 -4.66 121.20 115.73 1yit s ILE 26 Ca 0.00 -0.59 0.01 0.00 -0.26 0.00 0.00 60.65 59.80 1yit s ILE 26 Cb 0.00 -2.38 0.00 0.00 1.25 0.00 0.00 42.46 41.33 1yit s ILE 26 CO 0.00 0.46 0.35 1.41 0.24 0.00 0.00 174.94 177.40 1yit n HIS 27 N 4.56 0.00 -4.16 1.37 8.25 -1.26 -3.42 115.22 120.55 1yit n HIS 27 Ca -0.19 0.00 -0.10 0.00 -0.26 0.00 0.00 57.72 57.17 1yit n HIS 27 Cb 0.51 0.00 -0.10 0.00 1.12 0.00 0.00 29.99 31.52 1yit n HIS 27 CO 0.00 0.00 0.00 -1.01 0.64 0.00 0.00 176.34 175.97 1yit s HIS 28 N -0.39 0.94 0.48 4.41 3.76 -1.26 -5.07 115.29 118.16 1yit s HIS 28 Ca 0.00 -1.27 -0.22 0.00 -0.15 0.00 0.00 55.06 53.43 1yit s HIS 28 Cb 0.00 -0.50 -0.07 0.00 1.11 0.00 0.00 32.58 33.12 1yit s HIS 28 CO 0.01 -0.55 1.12 0.08 -0.85 0.00 0.00 174.74 174.56 1yit s VAL 29 N -4.07 3.28 0.00 -0.90 1.01 -1.26 -2.90 120.40 115.56 1yit s VAL 29 Ca 0.28 0.89 0.00 0.00 0.00 0.00 0.00 61.98 63.14 1yit s VAL 29 Cb 0.07 -3.41 0.00 0.00 0.00 0.00 0.00 36.38 33.04 1yit s VAL 29 CO 0.04 -0.09 0.00 0.59 0.00 0.00 0.00 175.10 175.65 1yit n ASN 30 N -0.77 0.00 -4.77 3.32 3.02 0.40 -4.97 115.26 111.50 1yit n ASN 30 Ca 0.09 0.00 -0.38 0.00 -0.03 0.00 0.00 54.58 54.25 1yit n ASN 30 Cb 0.50 -0.84 -0.06 0.00 -0.61 0.00 0.00 39.78 38.76 1yit n ASN 30 CO 0.00 0.00 0.00 -1.00 -2.62 0.00 0.00 177.26 173.64 1yit s HIS 31 N -2.81 3.80 0.03 3.10 3.76 -1.14 -2.76 115.29 119.26 1yit s HIS 31 Ca 0.00 1.83 0.07 0.00 -0.15 0.00 0.00 55.06 56.82 1yit s HIS 31 Cb 0.00 -2.98 -0.02 0.00 1.11 0.00 0.00 32.58 30.69 1yit s HIS 31 CO 0.00 0.24 -0.22 0.00 -0.85 0.00 0.00 174.74 173.91 1yit s THR 33 N -0.71 0.80 -0.41 0.00 -1.32 -0.11 0.91 115.64 114.80 1yit s THR 33 Ca 0.08 -1.53 -0.09 0.00 -1.21 0.00 0.00 61.69 58.94 1yit s THR 33 Cb -0.09 -1.21 0.07 0.00 -1.51 0.00 0.00 72.50 69.76 1yit s THR 33 CO 0.01 -0.55 0.24 -0.76 -2.21 0.00 0.00 174.62 171.35 1yit s LEU 34 N -2.29 5.03 -0.11 9.08 1.43 -1.26 0.09 118.68 130.65 1yit s LEU 34 Ca 0.02 -1.41 -0.03 0.00 -1.03 0.00 0.00 54.13 51.68 1yit s LEU 34 Cb -0.04 -1.98 -0.03 0.00 0.03 0.00 0.00 46.19 44.17 1yit s LEU 34 CO -0.01 -0.50 0.02 0.54 0.23 0.00 0.00 176.35 176.63 1yit s VAL 35 N 1.44 4.44 0.92 -1.59 0.11 0.26 -4.93 120.40 121.05 1yit s VAL 35 Ca 0.03 -0.19 -0.12 0.00 -2.93 0.00 0.00 61.98 58.77 1yit s VAL 35 Cb -0.22 -2.90 0.14 0.00 -1.53 0.00 0.00 36.38 31.87 1yit s VAL 35 CO 0.03 0.57 1.09 -2.84 -3.33 0.00 0.00 175.10 170.63 1yit s PRO 36 N -0.58 1.03 -0.46 1.54 0.02 -1.26 0.29 135.00 135.59 1yit s PRO 36 Ca 0.10 0.70 -0.10 0.00 0.02 0.00 0.00 61.00 61.72 1yit s PRO 36 Cb -0.12 -1.79 0.11 0.00 0.02 0.00 0.00 34.50 32.72 1yit s PRO 36 CO 0.02 -2.36 0.33 -1.21 -0.33 0.00 0.00 177.00 173.45 1yit s GLU 37 N -4.97 2.56 0.23 5.54 2.02 -1.26 -4.68 118.70 118.14 1yit s GLU 37 Ca 0.64 -1.66 0.02 0.00 0.02 0.00 0.00 54.97 53.99 1yit s GLU 37 Cb -0.18 -3.91 -0.05 0.00 0.10 0.00 0.00 34.13 30.09 1yit s GLU 37 CO 0.57 -1.12 0.05 0.99 0.02 0.00 0.00 175.26 175.76 1yit s THR 38 N 1.40 0.70 0.10 3.63 2.01 -1.26 -4.87 115.64 117.36 1yit s THR 38 Ca 0.05 -2.00 -0.24 0.00 0.31 0.00 0.00 61.69 59.81 1yit s THR 38 Cb -0.25 -2.41 -0.10 0.00 0.01 0.00 0.00 72.50 69.74 1yit s THR 38 CO 0.01 -0.22 1.69 0.44 -0.69 0.00 0.00 174.62 175.85 1yit h ASP 39 N 2.50 -0.30 -0.50 3.53 3.32 -1.99 0.14 116.42 123.11 1yit h ASP 39 Ca -0.38 0.04 0.03 0.00 0.02 0.00 0.00 57.03 56.74 1yit h ASP 39 Cb 1.23 0.12 -0.04 0.00 0.22 0.00 0.00 39.33 40.86 1yit h ASP 39 CO 0.62 -0.16 0.28 0.00 -1.72 0.00 0.00 179.24 178.26 1yit h ALA 40 N 0.72 0.64 -0.05 3.45 0.00 -1.99 -1.52 119.26 120.51 1yit h ALA 40 Ca 0.02 0.00 -0.11 0.00 0.00 0.00 0.00 54.91 54.83 1yit h ALA 40 Cb 0.24 -0.11 -0.01 0.00 0.00 0.00 0.00 17.79 17.90 1yit h ALA 40 CO -0.08 -0.04 -0.49 1.88 0.00 0.00 0.00 179.25 180.52 1yit h TYR 41 N 0.55 0.14 -0.07 0.00 0.99 -1.80 -2.77 116.97 114.01 1yit h TYR 41 Ca 0.21 -0.04 -0.15 0.00 2.00 0.00 0.00 58.73 60.75 1yit h TYR 41 Cb 0.07 -0.03 -0.01 0.00 1.00 0.00 0.00 36.73 37.76 1yit h TYR 41 CO -0.08 0.59 -0.63 0.00 -0.00 0.00 0.00 178.16 178.04 1yit h ARG 42 N 0.09 0.25 -0.91 4.88 3.08 -0.39 -2.01 114.38 119.37 1yit h ARG 42 Ca 0.00 -0.18 0.02 0.00 0.07 0.00 0.00 59.98 59.89 1yit h ARG 42 Cb 0.90 0.03 -0.05 0.00 0.08 0.00 0.00 29.97 30.94 1yit h ARG 42 CO 0.07 0.79 0.60 0.78 -1.07 0.00 0.00 179.97 181.15 1yit h GLY 43 N 1.48 1.29 0.42 0.04 0.00 -1.00 -1.44 103.07 103.87 1yit h GLY 43 Ca -0.01 -0.47 -0.01 0.00 0.00 0.00 0.00 47.33 46.85 1yit h GLY 43 CO 0.10 0.44 -0.05 -0.33 0.00 0.00 0.00 176.54 176.70 1yit h MET 44 N 1.21 -0.14 0.00 4.80 2.86 -1.35 -3.06 114.93 119.25 1yit h MET 44 Ca 0.34 0.01 -0.00 0.00 -2.06 0.00 0.00 59.70 57.99 1yit h MET 44 Cb -0.10 0.03 -0.00 0.00 0.06 0.00 0.00 31.60 31.60 1yit h MET 44 CO -0.08 0.34 -0.02 -0.39 1.06 0.00 0.00 176.91 177.83 1yit h VAL 45 N -0.72 0.51 -0.36 -2.22 -1.51 -1.28 -1.05 116.25 109.63 1yit h VAL 45 Ca -0.01 -0.07 -0.13 0.00 -1.23 0.00 0.00 66.70 65.26 1yit h VAL 45 Cb 0.54 1.04 -0.01 0.00 -2.13 0.00 0.00 31.29 30.74 1yit h VAL 45 CO 0.02 0.01 -0.27 0.00 -1.23 0.00 0.00 177.57 176.10 1yit h ALA 46 N 1.98 0.51 0.00 5.19 0.00 -1.26 -0.53 119.26 125.16 1yit h ALA 46 Ca -0.00 -0.40 -0.06 0.00 0.00 0.00 0.00 54.91 54.45 1yit h ALA 46 Cb 0.04 -0.12 -0.01 0.00 0.00 0.00 0.00 17.79 17.71 1yit h ALA 46 CO 0.00 0.53 -0.27 -0.22 0.00 0.00 0.00 179.25 179.29 1yit h LYS 47 N 0.60 0.00 0.00 0.00 3.64 -1.12 -2.77 116.57 116.93 1yit h LYS 47 Ca 0.07 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.45 1yit h LYS 47 Cb 0.85 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 32.67 1yit h LYS 47 CO 0.07 0.27 -0.90 0.28 -2.27 0.00 0.00 179.45 176.90 1yit n VAL 48 N -3.65 0.07 -0.20 2.00 0.31 -0.77 -4.63 118.33 111.45 1yit n VAL 48 Ca -0.01 -0.11 0.19 0.00 -0.01 0.00 0.00 64.34 64.41 1yit n VAL 48 Cb 0.39 0.45 0.36 0.00 -0.91 0.00 0.00 33.84 34.13 1yit n VAL 48 CO 0.00 0.00 0.00 -3.20 -1.32 0.00 0.00 176.83 172.31 1yit n ASN 49 N -1.70 0.20 -0.01 4.52 2.85 -0.22 -0.93 115.26 119.96 1yit n ASN 49 Ca 0.03 0.98 0.13 0.00 -0.11 0.00 0.00 54.58 55.62 1yit n ASN 49 Cb 0.38 -0.48 0.44 0.00 1.24 0.00 0.00 39.78 41.36 1yit n ASN 49 CO 0.00 0.00 0.00 0.47 -2.11 0.00 0.00 177.26 175.62 1yit n ASP 50 N -4.32 0.28 -0.06 1.20 8.00 -1.26 -2.93 116.55 117.46 1yit n ASP 50 Ca 0.23 0.05 0.04 0.00 0.71 0.00 0.00 54.79 55.82 1yit n ASP 50 Cb 0.78 -0.11 0.06 0.00 -0.02 0.00 0.00 41.12 41.83 1yit n ASP 50 CO 0.00 0.00 0.00 0.49 -0.39 0.00 0.00 177.20 177.30 1yit n PHE 51 N -1.45 0.00 -4.26 1.24 3.01 -0.11 -4.89 117.46 111.00 1yit n PHE 51 Ca 0.07 -0.62 -0.15 0.00 1.01 0.00 0.00 57.45 57.76 1yit n PHE 51 Cb 0.33 -0.09 -0.10 0.00 -0.01 0.00 0.00 39.48 39.62 1yit n PHE 51 CO 0.00 0.00 0.00 0.54 1.01 0.00 0.00 176.76 178.31 1yit s VAL 52 N -1.60 0.18 -0.12 -4.37 0.11 -1.14 -1.60 120.40 111.86 1yit s VAL 52 Ca 0.13 -2.00 -0.02 0.00 -2.93 0.00 0.00 61.98 57.16 1yit s VAL 52 Cb 0.11 -2.53 0.04 0.00 -1.53 0.00 0.00 36.38 32.47 1yit s VAL 52 CO 0.01 0.00 -0.00 0.00 -3.33 0.00 0.00 175.10 171.78 1yit s ALA 53 N -3.89 0.95 0.11 1.54 0.00 0.53 -1.22 121.76 119.78 1yit s ALA 53 Ca 0.38 -0.42 0.03 0.00 0.00 0.00 0.00 51.96 51.95 1yit s ALA 53 Cb 0.06 -0.93 -0.04 0.00 0.00 0.00 0.00 23.12 22.21 1yit s ALA 53 CO 0.15 -0.69 -0.08 -0.59 0.00 0.00 0.00 175.76 174.55 1yit s PHE 54 N 1.87 1.02 0.00 0.00 -0.12 -0.90 -1.01 117.98 118.83 1yit s PHE 54 Ca 0.03 -0.84 0.00 0.00 -0.05 0.00 0.00 56.93 56.07 1yit s PHE 54 Cb -0.14 -0.56 0.00 0.00 -0.63 0.00 0.00 43.02 41.69 1yit s PHE 54 CO -0.07 -0.06 0.00 0.41 -0.05 0.00 0.00 175.22 175.45 1yit n GLY 55 N -0.03 0.42 3.57 1.99 0.00 -1.05 -0.08 105.19 110.02 1yit n GLY 55 Ca -0.12 -1.00 -0.41 0.00 0.00 0.00 0.00 46.02 44.49 1yit n GLY 55 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 1yit s GLU 56 N -2.00 3.71 0.59 1.61 2.12 -1.26 0.20 118.70 123.66 1yit s GLU 56 Ca 0.00 -0.15 -0.13 0.00 0.36 0.00 0.00 54.97 55.04 1yit s GLU 56 Cb 0.00 -3.77 -0.05 0.00 0.26 0.00 0.00 34.13 30.57 1yit s GLU 56 CO 0.00 -0.53 1.02 -1.25 -0.54 0.00 0.00 175.26 173.96 1yit s PRO 57 N 2.24 3.62 0.39 4.30 0.04 -1.26 -4.20 135.00 140.13 1yit s PRO 57 Ca 0.16 0.90 -0.23 0.00 0.04 0.00 0.00 61.00 61.87 1yit s PRO 57 Cb -0.16 -2.08 -0.10 0.00 0.04 0.00 0.00 34.50 32.20 1yit s PRO 57 CO 0.12 -0.55 0.97 -1.54 0.04 0.00 0.00 177.00 176.04 1yit s SER 58 N -3.58 7.01 0.19 6.66 1.04 -1.26 -4.83 113.70 118.93 1yit s SER 58 Ca 0.58 1.80 -0.20 0.00 0.48 0.00 0.00 55.95 58.60 1yit s SER 58 Cb -0.11 -2.56 0.13 0.00 0.10 0.00 0.00 66.02 63.58 1yit s SER 58 CO 0.44 -0.30 1.59 -0.61 0.98 0.00 0.00 173.24 175.34 1yit h GLN 59 N 2.39 -0.15 -0.39 4.02 5.75 -1.97 0.22 115.11 124.98 1yit h GLN 59 Ca -0.48 0.01 0.08 0.00 -0.15 0.00 0.00 58.65 58.11 1yit h GLN 59 Cb 1.19 0.03 -0.08 0.00 1.07 0.00 0.00 27.48 29.69 1yit h GLN 59 CO 0.62 -0.10 -0.19 1.49 -2.65 0.00 0.00 178.83 178.01 1yit h GLU 60 N -0.15 -0.11 -0.18 1.69 4.81 -1.99 0.57 114.58 119.22 1yit h GLU 60 Ca 0.24 0.01 -0.00 0.00 -0.13 0.00 0.00 59.36 59.47 1yit h GLU 60 Cb 0.55 0.03 -0.01 0.00 0.63 0.00 0.00 28.75 29.94 1yit h GLU 60 CO -0.67 -0.07 0.10 1.15 -0.73 0.00 0.00 179.01 178.79 1yit h THR 61 N -0.12 1.08 -0.97 0.32 2.02 -1.46 -1.05 112.91 112.74 1yit h THR 61 Ca 0.19 -0.21 0.08 0.00 0.77 0.00 0.00 66.41 67.24 1yit h THR 61 Cb 0.41 0.90 -0.07 0.00 -1.74 0.00 0.00 68.15 67.66 1yit h THR 61 CO -0.47 0.08 0.63 0.25 0.37 0.00 0.00 175.52 176.38 1yit h LEU 62 N 0.20 0.97 -0.24 2.58 5.85 -0.02 -1.49 115.31 123.16 1yit h LEU 62 Ca 0.06 0.02 -0.01 0.00 0.84 0.00 0.00 57.88 58.79 1yit h LEU 62 Cb 0.03 -0.19 -0.01 0.00 0.37 0.00 0.00 40.66 40.86 1yit h LEU 62 CO -0.01 0.60 0.12 -0.33 -0.34 0.00 0.00 178.44 178.48 1yit h GLU 63 N 1.09 0.35 -0.24 1.25 5.08 -0.30 0.37 114.58 122.17 1yit h GLU 63 Ca 0.43 -0.05 0.05 0.00 -1.00 0.00 0.00 59.36 58.80 1yit h GLU 63 Cb 0.25 -0.06 -0.05 0.00 0.50 0.00 0.00 28.75 29.38 1yit h GLU 63 CO -0.18 0.34 -0.11 1.15 -1.00 0.00 0.00 179.01 179.21 1yit h THR 64 N 0.27 0.65 -0.59 1.13 2.02 -0.24 -1.57 112.91 114.58 1yit h THR 64 Ca 0.08 0.00 -0.06 0.00 0.77 0.00 0.00 66.41 67.21 1yit h THR 64 Cb 0.11 0.65 -0.02 0.00 -1.74 0.00 0.00 68.15 67.14 1yit h THR 64 CO -0.01 0.00 0.14 0.58 0.37 0.00 0.00 175.52 176.60 1yit h VAL 65 N -0.08 1.25 -0.59 3.16 2.07 -1.17 -1.57 116.25 119.33 1yit h VAL 65 Ca 0.13 -0.90 0.00 0.00 0.82 0.00 0.00 66.70 66.75 1yit h VAL 65 Cb 0.27 0.71 -0.03 0.00 -1.52 0.00 0.00 31.29 30.72 1yit h VAL 65 CO -0.29 0.34 0.38 -0.07 0.02 0.00 0.00 177.57 177.95 1yit h LEU 66 N 0.85 0.68 0.27 2.57 3.38 -0.54 0.76 115.31 123.27 1yit h LEU 66 Ca 0.18 -0.02 -0.01 0.00 0.09 0.00 0.00 57.88 58.12 1yit h LEU 66 Cb 0.35 -0.17 0.00 0.00 0.09 0.00 0.00 40.66 40.94 1yit h LEU 66 CO 0.00 0.50 -0.13 0.00 0.09 0.00 0.00 178.44 178.90 1yit h ALA 67 N 1.21 -0.36 -0.50 1.53 0.00 -1.17 -1.41 119.26 118.55 1yit h ALA 67 Ca 0.21 -0.13 -0.10 0.00 0.00 0.00 0.00 54.91 54.89 1yit h ALA 67 Cb -0.08 0.14 -0.02 0.00 0.00 0.00 0.00 17.79 17.83 1yit h ALA 67 CO -0.05 -0.63 -0.07 0.00 0.00 0.00 0.00 179.25 178.50 1yit h THR 68 N -0.52 1.27 0.00 0.00 1.03 -1.02 -3.39 112.91 110.28 1yit h THR 68 Ca -0.04 -1.20 0.00 0.00 -0.01 0.00 0.00 66.41 65.16 1yit h THR 68 Cb 0.39 1.02 0.00 0.00 -1.07 0.00 0.00 68.15 68.48 1yit h THR 68 CO 0.06 0.42 0.00 0.54 -0.01 0.00 0.00 175.52 176.53 1yit n ARG 69 N -4.23 1.44 -2.55 0.00 5.12 0.26 -5.05 116.66 111.64 1yit n ARG 69 Ca 0.01 -1.08 -0.32 0.00 -1.93 0.00 0.00 57.85 54.52 1yit n ARG 69 Cb 0.37 -0.97 -0.05 0.00 -1.16 0.00 0.00 32.46 30.65 1yit n ARG 69 CO 0.00 0.00 0.00 0.00 -1.93 0.00 0.00 177.63 175.70 1yit s ALA 70 N -0.59 3.06 0.04 7.54 0.00 -0.53 -3.88 121.76 127.40 1yit s ALA 70 Ca 0.00 0.25 -0.03 0.00 0.00 0.00 0.00 51.96 52.18 1yit s ALA 70 Cb 0.00 -3.12 -0.02 0.00 0.00 0.00 0.00 23.12 19.98 1yit s ALA 70 CO 0.00 -0.11 0.04 -1.21 0.00 0.00 0.00 175.76 174.48 1yit s GLU 71 N -3.76 0.54 1.26 0.00 2.02 -1.26 -4.22 118.70 113.27 1yit s GLU 71 Ca 0.60 -0.85 -0.19 0.00 0.02 0.00 0.00 54.97 54.55 1yit s GLU 71 Cb -0.10 0.20 0.31 0.00 0.10 0.00 0.00 34.13 34.64 1yit s GLU 71 CO 0.25 -0.12 1.04 -2.14 0.02 0.00 0.00 175.26 174.32 1yit s PRO 72 N -2.71 -1.64 0.23 0.39 0.02 -1.26 -0.78 135.00 129.25 1yit s PRO 72 Ca -0.04 0.12 0.23 0.00 0.02 0.00 0.00 61.00 61.32 1yit s PRO 72 Cb -0.01 -1.53 0.95 0.00 0.02 0.00 0.00 34.50 33.93 1yit s PRO 72 CO -0.05 -4.03 1.69 -0.11 -0.33 0.00 0.00 177.00 174.17 1yit n LEU 73 N -5.02 0.60 -3.64 -5.54 7.94 -0.56 -3.22 117.00 107.55 1yit n LEU 73 Ca 0.11 0.65 -0.06 0.00 -1.11 0.00 0.00 56.01 55.60 1yit n LEU 73 Cb 0.59 -0.57 -0.06 0.00 0.53 0.00 0.00 43.42 43.90 1yit n LEU 73 CO 0.46 -0.53 0.33 -1.61 -1.11 0.00 0.00 177.39 174.93 1yit s GLU 74 N -3.29 0.69 0.00 1.96 2.02 -1.26 -4.84 118.70 113.97 1yit s GLU 74 Ca 0.04 1.27 0.00 0.00 0.02 0.00 0.00 54.97 56.30 1yit s GLU 74 Cb 0.09 0.27 0.00 0.00 0.10 0.00 0.00 34.13 34.59 1yit s GLU 74 CO 0.38 -0.16 0.00 0.41 0.02 0.00 0.00 175.26 175.91 1yit n GLY 75 N 4.52 1.90 0.13 -1.39 0.00 -1.26 -4.81 105.19 104.29 1yit n GLY 75 Ca -0.19 -2.03 0.02 0.00 0.00 0.00 0.00 46.02 43.82 1yit n GLY 75 CO 0.00 0.00 0.00 -0.55 0.00 0.00 0.00 173.32 172.77 1yit h ASP 76 N 0.00 0.00 0.00 1.61 3.32 -2.01 -3.38 116.42 115.96 1yit h ASP 76 Ca 0.00 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.05 1yit h ASP 76 Cb 0.00 0.00 0.00 0.00 0.22 0.00 0.00 39.33 39.55 1yit h ASP 76 CO 0.00 0.53 0.00 0.00 -1.72 0.00 0.00 179.24 178.05 1yit n ALA 77 N -2.24 0.00 -1.98 3.45 0.00 -1.26 -4.78 120.51 113.70 1yit n ALA 77 Ca 0.01 0.00 -0.41 0.00 0.00 0.00 0.00 53.44 53.04 1yit n ALA 77 Cb 0.75 0.00 -0.03 0.00 0.00 0.00 0.00 19.45 20.17 1yit n ALA 77 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.50 176.99 1yit s ASP 78 N 0.00 6.86 -0.84 0.00 -0.00 -1.26 -4.32 116.67 117.12 1yit s ASP 78 Ca 0.00 2.45 -0.17 0.00 -0.00 0.00 0.00 52.55 54.83 1yit s ASP 78 Cb 0.00 -2.61 0.16 0.00 -0.00 0.00 0.00 42.92 40.47 1yit s ASP 78 CO 0.00 -0.55 0.93 -0.69 -0.00 0.00 0.00 175.17 174.86 1yit s VAL 79 N 0.04 5.07 0.51 -1.27 1.01 -1.26 -4.72 120.40 119.77 1yit s VAL 79 Ca 0.57 -1.80 0.03 0.00 0.00 0.00 0.00 61.98 60.78 1yit s VAL 79 Cb -0.37 -4.62 -0.01 0.00 0.00 0.00 0.00 36.38 31.38 1yit s VAL 79 CO 0.39 -1.27 0.12 1.51 0.00 0.00 0.00 175.10 175.86 1yit s ASP 80 N 3.09 4.27 0.18 3.32 1.47 -1.26 -4.36 116.67 123.38 1yit s ASP 80 Ca 0.24 -1.49 -0.21 0.00 1.18 0.00 0.00 52.55 52.27 1yit s ASP 80 Cb -0.10 0.37 0.11 0.00 -0.34 0.00 0.00 42.92 42.96 1yit s ASP 80 CO -0.07 -0.88 1.59 0.44 0.68 0.00 0.00 175.17 176.94 1yit h ASP 81 N 1.22 -1.08 -0.78 2.11 3.32 -1.94 0.27 116.42 119.55 1yit h ASP 81 Ca -0.42 0.21 0.14 0.00 0.02 0.00 0.00 57.03 56.98 1yit h ASP 81 Cb 1.30 0.53 -0.09 0.00 0.22 0.00 0.00 39.33 41.29 1yit h ASP 81 CO 0.70 -0.30 0.34 -0.08 -1.72 0.00 0.00 179.24 178.18 1yit h GLU 82 N -0.18 0.48 0.31 3.56 4.81 -1.96 0.62 114.58 122.23 1yit h GLU 82 Ca 0.22 -0.03 -0.02 0.00 -0.13 0.00 0.00 59.36 59.40 1yit h GLU 82 Cb 0.54 -0.11 0.00 0.00 0.63 0.00 0.00 28.75 29.81 1yit h GLU 82 CO -0.63 0.32 -0.15 2.35 -0.73 0.00 0.00 179.01 180.17 1yit h TRP 83 N 0.50 -0.39 -0.66 0.92 7.01 -1.18 -1.67 115.95 120.48 1yit h TRP 83 Ca 0.43 -0.01 0.14 0.00 2.11 0.00 0.00 58.89 61.55 1yit h TRP 83 Cb 0.63 0.13 -0.10 0.00 -2.10 0.00 0.00 29.16 27.72 1yit h TRP 83 CO -0.14 -0.11 0.09 0.28 -2.79 0.00 0.00 178.44 175.77 1yit h VAL 84 N -0.64 0.53 0.30 2.65 2.07 0.57 -1.31 116.25 120.42 1yit h VAL 84 Ca -0.04 -0.07 0.00 0.00 0.82 0.00 0.00 66.70 67.41 1yit h VAL 84 Cb 0.45 0.31 -0.03 0.00 -1.52 0.00 0.00 31.29 30.50 1yit h VAL 84 CO 0.07 0.04 -0.40 0.00 0.02 0.00 0.00 177.57 177.30 1yit h ALA 85 N 1.56 -0.81 0.00 1.67 0.00 0.42 0.35 119.26 122.46 1yit h ALA 85 Ca 0.35 -0.11 0.00 0.00 0.00 0.00 0.00 54.91 55.15 1yit h ALA 85 Cb 0.58 0.60 0.00 0.00 0.00 0.00 0.00 17.79 18.97 1yit h ALA 85 CO -0.50 -1.00 0.00 0.39 0.00 0.00 0.00 179.25 178.14 1yit n GLU 86 N -5.48 0.01 0.00 0.00 1.02 -0.65 -4.05 120.64 111.49 1yit n GLU 86 Ca -0.09 0.16 0.00 0.00 -0.02 0.00 0.00 57.16 57.21 1yit n GLU 86 Cb 0.38 -1.51 0.00 0.00 -0.02 0.00 0.00 31.44 30.29 1yit n GLU 86 CO 0.00 0.00 0.00 0.72 1.18 0.00 0.00 177.13 179.03 1yit n HIS 87 N -1.52 0.00 -3.76 -0.32 8.25 -0.54 -5.10 115.22 112.23 1yit n HIS 87 Ca 0.05 0.00 -0.25 0.00 -0.26 0.00 0.00 57.72 57.26 1yit n HIS 87 Cb 0.23 0.00 -0.00 0.00 1.12 0.00 0.00 29.99 31.34 1yit n HIS 87 CO 0.00 0.00 0.00 0.99 0.64 0.00 0.00 176.34 177.97 1yit s THR 88 N -1.84 1.83 -0.68 1.59 2.01 0.12 -4.89 115.64 113.78 1yit s THR 88 Ca 0.00 -1.42 0.04 0.00 0.31 0.00 0.00 61.69 60.62 1yit s THR 88 Cb 0.00 -2.25 0.25 0.00 0.01 0.00 0.00 72.50 70.51 1yit s THR 88 CO 0.00 0.00 0.94 0.47 -0.69 0.00 0.00 174.62 175.34 1yit n ASP 89 N -1.79 2.58 -4.26 3.53 8.00 -1.26 -4.82 116.55 118.53 1yit n ASP 89 Ca 0.01 -2.32 -0.26 0.00 0.71 0.00 0.00 54.79 52.93 1yit n ASP 89 Cb 0.64 -0.56 -0.08 0.00 -0.02 0.00 0.00 41.12 41.09 1yit n ASP 89 CO 0.00 0.00 0.00 -0.31 -0.39 0.00 0.00 177.20 176.50 1yit s TYR 90 N -1.48 1.83 -0.14 1.24 1.51 -1.26 -5.05 117.35 114.00 1yit s TYR 90 Ca 0.17 -1.19 0.17 0.00 -1.01 0.00 0.00 57.07 55.22 1yit s TYR 90 Cb 0.13 -1.24 -0.24 0.00 -0.11 0.00 0.00 41.96 40.50 1yit s TYR 90 CO 0.05 -0.17 0.37 -0.25 -1.11 0.00 0.00 175.55 174.43 1yit n ASP 91 N -1.21 0.31 -3.42 2.29 8.00 -1.26 -4.18 116.55 117.09 1yit n ASP 91 Ca -0.07 0.14 -0.05 0.00 0.71 0.00 0.00 54.79 55.52 1yit n ASP 91 Cb 0.65 0.80 0.01 0.00 -0.02 0.00 0.00 41.12 42.56 1yit n ASP 91 CO 0.00 0.00 0.00 1.51 -0.39 0.00 0.00 177.20 178.32 1yit s ASP 92 N -5.52 -0.06 0.22 -2.24 -4.77 -1.26 -4.19 116.67 98.84 1yit s ASP 92 Ca -0.08 -0.69 -0.15 0.00 -3.30 0.00 0.00 52.55 48.34 1yit s ASP 92 Cb 0.08 0.58 0.24 0.00 -1.09 0.00 0.00 42.92 42.73 1yit s ASP 92 CO 0.84 -1.13 1.60 0.40 0.70 0.00 0.00 175.17 177.58 1yit h ILE 93 N 2.00 0.23 -0.66 2.11 2.04 -1.86 0.60 117.51 121.97 1yit h ILE 93 Ca -0.27 0.00 0.10 0.00 1.00 0.00 0.00 64.86 65.69 1yit h ILE 93 Cb 1.23 0.23 -0.08 0.00 -0.74 0.00 0.00 36.82 37.46 1yit h ILE 93 CO 0.33 0.00 0.27 0.28 0.00 0.00 0.00 178.15 179.03 1yit h SER 94 N -0.05 0.28 -0.81 1.72 0.02 -1.96 0.44 113.55 113.19 1yit h SER 94 Ca 0.31 0.08 0.05 0.00 -0.84 0.00 0.00 61.79 61.39 1yit h SER 94 Cb 0.54 0.05 -0.05 0.00 0.14 0.00 0.00 62.40 63.08 1yit h SER 94 CO -0.74 0.15 0.50 1.23 -1.14 0.00 0.00 176.83 176.84 1yit h GLY 95 N 0.45 1.19 0.71 -3.77 0.00 -1.31 0.22 103.07 100.56 1yit h GLY 95 Ca 0.34 -0.37 -0.03 0.00 0.00 0.00 0.00 47.33 47.26 1yit h GLY 95 CO -0.32 0.28 -0.34 -2.00 0.00 0.00 0.00 176.54 174.16 1yit h LEU 96 N 0.95 -0.81 -0.82 3.11 5.85 -0.13 -2.63 115.31 120.83 1yit h LEU 96 Ca 0.34 0.03 0.20 0.00 0.84 0.00 0.00 57.88 59.28 1yit h LEU 96 Cb 0.09 0.21 -0.14 0.00 0.37 0.00 0.00 40.66 41.19 1yit h LEU 96 CO -0.14 -0.43 0.08 0.00 -0.34 0.00 0.00 178.44 177.61 1yit h ALA 97 N -1.26 0.97 -0.67 1.25 0.00 -0.01 0.25 119.26 119.78 1yit h ALA 97 Ca -0.10 0.24 0.04 0.00 0.00 0.00 0.00 54.91 55.10 1yit h ALA 97 Cb 0.73 0.40 -0.05 0.00 0.00 0.00 0.00 17.79 18.87 1yit h ALA 97 CO 0.16 -0.44 0.40 0.35 0.00 0.00 0.00 179.25 179.71 1yit h PHE 98 N 0.13 0.74 -0.31 0.00 3.57 -0.53 -1.86 116.94 118.68 1yit h PHE 98 Ca 0.47 0.02 -0.08 0.00 3.53 0.00 0.00 57.97 61.92 1yit h PHE 98 Cb 0.88 -0.24 -0.02 0.00 2.79 0.00 0.00 35.95 39.37 1yit h PHE 98 CO -0.38 0.39 -0.12 0.00 -2.23 0.00 0.00 178.31 175.97 1yit h ALA 99 N 1.31 1.20 0.51 2.41 0.00 -0.20 -1.52 119.26 122.97 1yit h ALA 99 Ca 0.28 -0.28 -0.02 0.00 0.00 0.00 0.00 54.91 54.89 1yit h ALA 99 Cb 0.09 -0.14 0.00 0.00 0.00 0.00 0.00 17.79 17.75 1yit h ALA 99 CO -0.14 0.51 -0.24 -0.07 0.00 0.00 0.00 179.25 179.31 1yit h LEU 100 N 0.50 -0.58 -1.06 0.00 3.38 -0.40 0.35 115.31 117.50 1yit h LEU 100 Ca 0.09 -0.03 0.05 0.00 0.09 0.00 0.00 57.88 58.08 1yit h LEU 100 Cb 0.51 0.15 -0.06 0.00 0.09 0.00 0.00 40.66 41.35 1yit h LEU 100 CO 0.03 -0.33 0.63 -0.07 0.09 0.00 0.00 178.44 178.79 1yit h LEU 101 N -0.80 1.02 0.00 1.67 3.38 -1.30 0.46 115.31 119.74 1yit h LEU 101 Ca -0.07 -0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.90 1yit h LEU 101 Cb 0.57 -0.22 0.00 0.00 0.09 0.00 0.00 40.66 41.10 1yit h LEU 101 CO 0.11 0.68 0.00 -1.54 0.09 0.00 0.00 178.44 177.79 1yit n SER 102 N -4.46 0.00 -3.78 -0.43 3.41 -0.58 -4.51 113.62 103.27 1yit n SER 102 Ca 0.14 -0.97 -0.24 0.00 -0.26 0.00 0.00 58.87 57.53 1yit n SER 102 Cb 0.14 0.00 0.03 0.00 -0.26 0.00 0.00 64.21 64.12 1yit n SER 102 CO 0.00 0.00 0.00 -0.62 -0.16 0.00 0.00 175.04 174.26 1yit n GLU 103 N -0.95 -5.06 0.03 4.33 1.02 0.16 -4.90 120.64 115.27 1yit n GLU 103 Ca 0.19 0.60 0.08 0.00 -0.02 0.00 0.00 57.16 58.02 1yit n GLU 103 Cb 0.09 -5.25 -0.10 0.00 -0.02 0.00 0.00 31.44 26.16 1yit n GLU 103 CO 0.00 0.00 0.00 -1.91 1.18 0.00 0.00 177.13 176.40 1yit n GLU 104 N -4.42 0.64 -3.37 3.49 4.07 0.11 -5.02 120.64 116.14 1yit n GLU 104 Ca -0.19 -0.02 -0.08 0.00 -0.06 0.00 0.00 57.16 56.81 1yit n GLU 104 Cb 0.63 -1.67 0.02 0.00 -0.06 0.00 0.00 31.44 30.36 1yit n GLU 104 CO 0.00 0.00 0.00 -2.37 -0.06 0.00 0.00 177.13 174.70 1yit n THR 105 N -2.53 0.00 -4.26 6.31 5.66 -1.24 -5.05 114.28 113.18 1yit n THR 105 Ca -0.06 -0.92 -0.14 0.00 -3.05 0.00 0.00 64.05 59.88 1yit n THR 105 Cb 0.64 0.85 -0.10 0.00 -1.55 0.00 0.00 70.33 70.17 1yit n THR 105 CO 0.00 0.00 0.00 0.42 -3.05 0.00 0.00 175.07 172.44 1yit s THR 106 N -2.31 0.86 0.55 1.09 -4.23 -1.26 -4.57 115.64 105.77 1yit s THR 106 Ca 0.15 -2.01 0.24 0.00 -1.18 0.00 0.00 61.69 58.90 1yit s THR 106 Cb -0.04 -2.09 0.35 0.00 1.34 0.00 0.00 72.50 72.06 1yit s THR 106 CO 0.11 -0.52 2.08 -0.07 -0.54 0.00 0.00 174.62 175.68 1yit h LEU 107 N 2.68 0.00 0.17 4.79 3.38 -1.91 -2.34 115.31 122.08 1yit h LEU 107 Ca -0.37 0.00 -0.01 0.00 0.09 0.00 0.00 57.88 57.59 1yit h LEU 107 Cb 1.20 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.95 1yit h LEU 107 CO 0.63 0.00 -0.08 0.03 0.09 0.00 0.00 178.44 179.11 1yit h ARG 108 N 0.00 -0.22 0.00 1.13 3.08 -1.87 1.01 114.38 117.51 1yit h ARG 108 Ca 0.12 0.01 0.00 0.00 0.07 0.00 0.00 59.98 60.19 1yit h ARG 108 Cb 0.55 0.05 0.00 0.00 0.08 0.00 0.00 29.97 30.65 1yit h ARG 108 CO -0.00 0.20 0.60 0.93 -1.07 0.00 0.00 179.97 180.63 1yit h GLU 109 N -0.87 0.00 -0.40 0.04 5.08 -1.75 1.62 114.58 118.30 1yit h GLU 109 Ca -0.02 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.34 1yit h GLU 109 Cb 0.52 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.77 1yit h GLU 109 CO 0.04 0.00 0.00 1.04 -1.00 0.00 0.00 179.01 179.09 1yit n GLN 110 N -2.63 2.91 -2.39 2.33 1.13 -1.11 -4.96 117.38 112.66 1yit n GLN 110 Ca -0.01 -2.25 -0.09 0.00 -1.94 0.00 0.00 57.00 52.70 1yit n GLN 110 Cb 0.63 -1.40 0.01 0.00 0.11 0.00 0.00 30.24 29.58 1yit n GLN 110 CO 0.00 0.00 0.00 0.41 -1.44 0.00 0.00 177.06 176.03 1yit n GLY 111 N 0.56 0.10 3.48 1.08 0.00 0.55 -4.68 105.19 106.27 1yit n GLY 111 Ca 0.15 -0.45 -0.31 0.00 0.00 0.00 0.00 46.02 45.41 1yit n GLY 111 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1yit s LEU 112 N -2.84 2.69 0.28 0.99 1.43 0.35 -1.50 118.68 120.08 1yit s LEU 112 Ca 0.07 -0.42 -0.30 0.00 -1.03 0.00 0.00 54.13 52.44 1yit s LEU 112 Cb -0.03 -1.56 -0.11 0.00 0.03 0.00 0.00 46.19 44.51 1yit s LEU 112 CO 0.09 0.24 1.60 -0.55 0.23 0.00 0.00 176.35 177.96 1yit s SER 113 N -1.59 6.39 0.00 2.29 0.15 0.04 -3.28 113.70 117.70 1yit s SER 113 Ca 0.16 2.93 0.01 0.00 0.70 0.00 0.00 55.95 59.74 1yit s SER 113 Cb -0.11 -2.63 0.03 0.00 -1.71 0.00 0.00 66.02 61.61 1yit s SER 113 CO 0.07 -0.91 1.00 -2.65 1.20 0.00 0.00 173.24 171.95 1yit n PRO 114 N 2.38 0.00 -5.25 5.44 -0.02 -1.26 -4.64 135.00 131.64 1yit n PRO 114 Ca 0.09 0.47 -0.31 0.00 -2.02 0.00 0.00 63.50 61.72 1yit n PRO 114 Cb 0.37 -1.50 -0.16 0.00 -0.02 0.00 0.00 33.50 32.19 1yit n PRO 114 CO 0.00 0.00 0.00 0.99 1.98 0.00 0.00 175.50 178.47 1yit s THR 115 N -2.96 2.13 -0.49 3.45 2.01 -1.26 -4.40 115.64 114.13 1yit s THR 115 Ca 0.00 -1.06 -0.14 0.00 0.31 0.00 0.00 61.69 60.81 1yit s THR 115 Cb 0.00 -1.76 0.10 0.00 0.01 0.00 0.00 72.50 70.85 1yit s THR 115 CO 0.01 0.57 0.40 -0.76 -0.69 0.00 0.00 174.62 174.16 1yit s LEU 116 N -0.36 5.75 -0.99 4.42 1.43 0.26 -4.69 118.68 124.49 1yit s LEU 116 Ca 0.03 -1.57 -0.23 0.00 -1.03 0.00 0.00 54.13 51.32 1yit s LEU 116 Cb -0.12 -2.14 0.02 0.00 0.03 0.00 0.00 46.19 43.97 1yit s LEU 116 CO 0.02 -0.70 1.63 -0.13 0.23 0.00 0.00 176.35 177.39 1yit s ARG 117 N 1.56 3.25 0.93 1.70 0.52 -1.25 -0.95 118.95 124.70 1yit s ARG 117 Ca 0.04 -0.87 -0.12 0.00 -0.52 0.00 0.00 55.73 54.25 1yit s ARG 117 Cb -0.26 -5.27 0.15 0.00 0.52 0.00 0.00 34.95 30.09 1yit s ARG 117 CO 0.04 -2.62 1.11 -0.51 0.02 0.00 0.00 175.30 173.33 1yit s LEU 118 N 6.73 1.99 0.18 2.53 1.43 -1.11 -4.92 118.68 125.50 1yit s LEU 118 Ca 0.54 1.20 -0.01 0.00 -1.03 0.00 0.00 54.13 54.84 1yit s LEU 118 Cb -0.02 -3.53 -0.04 0.00 0.03 0.00 0.00 46.19 42.62 1yit s LEU 118 CO -0.06 -2.71 0.37 -2.28 0.23 0.00 0.00 176.35 171.90 1yit s HIS 119 N -3.07 3.48 0.50 0.29 5.65 -0.79 -4.81 115.29 116.54 1yit s HIS 119 Ca 0.64 0.34 -0.22 0.00 0.25 0.00 0.00 55.06 56.07 1yit s HIS 119 Cb -0.17 -1.85 -0.08 0.00 -1.18 0.00 0.00 32.58 29.30 1yit s HIS 119 CO 0.56 0.41 0.94 -2.30 -0.65 0.00 0.00 174.74 173.70 1yit n PRO 120 N -0.51 1.11 -1.75 2.88 -0.02 -1.26 -4.36 135.00 131.09 1yit n PRO 120 Ca -0.05 0.41 -0.43 0.00 -2.02 0.00 0.00 63.50 61.42 1yit n PRO 120 Cb 0.53 -2.05 -0.03 0.00 -0.02 0.00 0.00 33.50 31.94 1yit n PRO 120 CO 0.00 0.00 0.00 -1.25 1.98 0.00 0.00 175.50 176.23 1yit s PRO 121 N -2.27 3.55 0.07 0.52 0.04 -1.26 -4.52 135.00 131.13 1yit s PRO 121 Ca 0.68 2.08 -0.30 0.00 0.04 0.00 0.00 61.00 63.50 1yit s PRO 121 Cb -0.49 -4.24 -0.09 0.00 0.04 0.00 0.00 34.50 29.71 1yit s PRO 121 CO 0.53 -1.62 1.85 1.03 0.04 0.00 0.00 177.00 178.83 1yit s ARG 122 N 5.46 4.15 0.00 4.56 0.52 0.54 -0.12 118.95 134.06 1yit s ARG 122 Ca 0.90 2.55 0.00 0.00 -0.52 0.00 0.00 55.73 58.66 1yit s ARG 122 Cb -0.33 -3.83 0.00 0.00 0.52 0.00 0.00 34.95 31.30 1yit s ARG 122 CO 0.36 -0.87 0.00 0.41 0.02 0.00 0.00 175.30 175.21 1yit n GLY 123 N 4.32 0.80 0.27 -3.53 0.00 -1.26 -4.89 105.19 100.88 1yit n GLY 123 Ca 0.18 0.00 0.03 0.00 0.00 0.00 0.00 46.02 46.24 1yit n GLY 123 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1yit n GLY 124 N -2.00 -2.65 3.49 -0.02 0.00 0.82 -5.03 105.19 99.82 1yit n GLY 124 Ca 0.00 -1.38 -0.17 0.00 0.00 0.00 0.00 46.02 44.46 1yit n GLY 124 CO 0.00 0.00 0.00 -2.39 0.00 0.00 0.00 173.32 170.93 1yit n HIS 125 N -2.50 -2.38 1.85 1.61 1.44 -1.26 -4.94 115.22 109.03 1yit n HIS 125 Ca -0.02 -1.89 0.01 0.00 -2.01 0.00 0.00 57.72 53.82 1yit n HIS 125 Cb 0.13 -0.50 0.04 0.00 0.12 0.00 0.00 29.99 29.78 1yit n HIS 125 CO 0.00 0.00 0.00 -0.25 -2.81 0.00 0.00 176.34 173.28 1yit n ASP 126 N -2.42 0.26 0.00 4.39 8.00 -1.26 -4.97 116.55 120.55 1yit n ASP 126 Ca 0.15 -1.98 0.00 0.00 0.71 0.00 0.00 54.79 53.66 1yit n ASP 126 Cb 0.54 -0.03 0.00 0.00 -0.02 0.00 0.00 41.12 41.60 1yit n ASP 126 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 1yit n GLY 127 N 0.59 2.36 2.25 0.44 0.00 -1.26 -4.01 105.19 105.55 1yit n GLY 127 Ca 0.02 -1.50 -0.29 0.00 0.00 0.00 0.00 46.02 44.25 1yit n GLY 127 CO 0.00 0.00 0.00 3.33 0.00 0.00 0.00 173.32 176.65 1yit n VAL 128 N 1.82 3.39 -0.30 1.61 0.24 -1.26 -1.00 118.33 122.83 1yit n VAL 128 Ca 0.00 -2.48 0.00 0.00 -2.04 0.00 0.00 64.34 59.82 1yit n VAL 128 Cb 0.00 -0.81 0.00 0.00 -1.47 0.00 0.00 33.84 31.56 1yit n VAL 128 CO 0.00 0.00 0.00 0.29 -2.14 0.00 0.00 176.83 174.98 1yit n LYS 129 N -1.03 0.20 -3.91 7.34 5.02 -1.26 -5.02 118.16 119.50 1yit n LYS 129 Ca 0.60 -0.27 -0.10 0.00 -2.02 0.00 0.00 58.31 56.53 1yit n LYS 129 Cb 1.15 -0.74 -0.10 0.00 -0.02 0.00 0.00 35.03 35.33 1yit n LYS 129 CO 0.00 0.00 0.00 -1.01 -0.52 0.00 0.00 177.40 175.87 1yit s HIS 130 N -0.11 0.14 1.07 2.13 3.76 -1.26 -5.06 115.29 115.97 1yit s HIS 130 Ca 0.00 -0.35 -0.18 0.00 -0.15 0.00 0.00 55.06 54.39 1yit s HIS 130 Cb 0.00 -0.11 0.25 0.00 1.11 0.00 0.00 32.58 33.83 1yit s HIS 130 CO 0.00 -0.31 1.26 -1.25 -0.85 0.00 0.00 174.74 173.59 1yit s PRO 131 N -1.90 -0.23 0.17 8.40 0.04 -1.26 -2.02 135.00 138.20 1yit s PRO 131 Ca -0.11 -0.35 -0.09 0.00 0.04 0.00 0.00 61.00 60.49 1yit s PRO 131 Cb -0.05 -1.74 0.05 0.00 0.04 0.00 0.00 34.50 32.80 1yit s PRO 131 CO -0.01 -3.01 1.60 0.28 0.04 0.00 0.00 177.00 175.90 1yit h VAL 132 N -2.07 1.27 0.00 -0.36 2.07 -1.23 1.08 116.25 117.00 1yit h VAL 132 Ca -0.44 -1.27 0.00 0.00 0.82 0.00 0.00 66.70 65.82 1yit h VAL 132 Cb 1.25 0.95 0.00 0.00 -1.52 0.00 0.00 31.29 31.97 1yit h VAL 132 CO 0.33 0.45 0.00 0.11 0.02 0.00 0.00 177.57 178.48 1yit h LYS 133 N 0.92 0.00 -0.33 1.57 1.57 -1.86 -0.15 116.57 118.28 1yit h LYS 133 Ca 0.14 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.92 1yit h LYS 133 Cb 0.68 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.99 1yit h LYS 133 CO 0.05 0.00 0.00 0.39 -0.57 0.00 0.00 179.45 179.32 1yit n GLU 134 N -2.47 2.92 -0.41 3.15 1.02 -1.04 -4.94 120.64 118.88 1yit n GLU 134 Ca -0.02 -2.33 0.00 0.00 -0.02 0.00 0.00 57.16 54.80 1yit n GLU 134 Cb 0.06 -1.47 0.00 0.00 -0.02 0.00 0.00 31.44 30.01 1yit n GLU 134 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 1yit n GLY 135 N 0.22 0.78 1.97 0.62 0.00 -0.07 -4.88 105.19 103.84 1yit n GLY 135 Ca 0.15 0.00 -0.15 0.00 0.00 0.00 0.00 46.02 46.03 1yit n GLY 135 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1yit n GLY 136 N -2.00 -1.06 0.33 -0.02 0.00 0.37 -4.68 105.19 98.13 1yit n GLY 136 Ca 0.00 -1.73 0.03 0.00 0.00 0.00 0.00 46.02 44.32 1yit n GLY 136 CO 0.00 0.00 0.00 -0.18 0.00 0.00 0.00 173.32 173.14 1yit n GLN 137 N -2.38 2.91 -3.33 1.61 -0.06 -0.17 -3.74 117.38 112.23 1yit n GLN 137 Ca 0.08 -1.81 -0.29 0.00 -2.00 0.00 0.00 57.00 52.98 1yit n GLN 137 Cb 0.30 -1.15 -0.04 0.00 -4.06 0.00 0.00 30.24 25.29 1yit n GLN 137 CO 0.00 0.00 0.00 -0.51 -0.20 0.00 0.00 177.06 176.35 1yit s LEU 138 N -1.05 4.07 0.00 1.69 1.43 -0.85 -4.57 118.68 119.39 1yit s LEU 138 Ca 0.12 0.78 0.00 0.00 -1.03 0.00 0.00 54.13 54.01 1yit s LEU 138 Cb 0.07 -3.59 0.00 0.00 0.03 0.00 0.00 46.19 42.70 1yit s LEU 138 CO 0.08 -0.18 0.00 0.61 0.23 0.00 0.00 176.35 177.09 1yit n GLY 139 N -0.76 -1.72 3.77 -3.19 0.00 -0.35 -1.17 105.19 101.77 1yit n GLY 139 Ca -0.01 -1.50 -0.38 0.00 0.00 0.00 0.00 46.02 44.13 1yit n GLY 139 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1yit s LYS 140 N 0.00 3.81 0.38 1.61 2.20 -1.26 -2.12 119.74 124.35 1yit s LYS 140 Ca 0.00 1.89 0.04 0.00 -0.36 0.00 0.00 55.97 57.54 1yit s LYS 140 Cb 0.00 -2.51 -0.05 0.00 -1.51 0.00 0.00 37.83 33.76 1yit s LYS 140 CO 0.00 -0.54 0.07 -1.01 -0.36 0.00 0.00 175.35 173.50 1yit s HIS 141 N -1.45 1.96 0.64 4.03 3.76 0.89 -4.67 115.29 120.44 1yit s HIS 141 Ca 0.62 -1.02 -0.11 0.00 -0.15 0.00 0.00 55.06 54.39 1yit s HIS 141 Cb -0.32 -1.34 -0.03 0.00 1.11 0.00 0.00 32.58 32.01 1yit s HIS 141 CO 0.39 -0.01 1.04 -0.51 -0.85 0.00 0.00 174.74 174.80 1yit s ASP 142 N -3.59 6.07 0.55 1.40 1.01 -1.26 -4.65 116.67 116.20 1yit s ASP 142 Ca 0.29 1.36 0.33 0.00 0.71 0.00 0.00 52.55 55.24 1yit s ASP 142 Cb 0.06 -2.35 1.48 0.00 1.01 0.00 0.00 42.92 43.12 1yit s ASP 142 CO 0.14 -0.97 2.03 0.74 0.21 0.00 0.00 175.17 177.33 1yit h THR 143 N -0.39 0.15 0.07 -1.27 2.02 -1.98 0.19 112.91 111.70 1yit h THR 143 Ca -0.44 -0.52 -0.32 0.00 0.77 0.00 0.00 66.41 65.89 1yit h THR 143 Cb 1.20 1.45 -0.03 0.00 -1.74 0.00 0.00 68.15 69.03 1yit h THR 143 CO 0.62 0.05 -1.79 -0.08 0.37 0.00 0.00 175.52 174.69 1yit h GLU 144 N 0.00 0.15 -0.43 6.66 4.81 -1.91 -3.12 114.58 120.74 1yit h GLU 144 Ca -0.00 -0.26 -0.12 0.00 -0.13 0.00 0.00 59.36 58.85 1yit h GLU 144 Cb 0.44 0.10 -0.01 0.00 0.63 0.00 0.00 28.75 29.91 1yit h GLU 144 CO 0.01 0.90 -0.22 0.78 -0.73 0.00 0.00 179.01 179.74 1yit h GLY 145 N 2.22 0.94 1.44 1.92 0.00 -1.67 -2.15 103.07 105.76 1yit h GLY 145 Ca -0.33 -0.81 -0.19 0.00 0.00 0.00 0.00 47.33 45.99 1yit h GLY 145 CO 0.10 0.74 -0.72 1.19 0.00 0.00 0.00 176.54 177.85 1yit h ILE 146 N 0.75 1.34 -0.59 2.60 -0.00 -0.82 -3.04 117.51 117.74 1yit h ILE 146 Ca 0.10 -2.04 -0.01 0.00 -0.00 0.00 0.00 64.86 62.91 1yit h ILE 146 Cb 0.76 2.02 -0.03 0.00 -0.00 0.00 0.00 36.82 39.57 1yit h ILE 146 CO 0.06 0.63 0.33 0.44 -0.00 0.00 0.00 178.15 179.60 1yit h ASP 147 N 0.38 0.74 -0.61 2.19 5.19 -1.47 0.42 116.42 123.26 1yit h ASP 147 Ca -0.03 -0.09 0.04 0.00 -0.62 0.00 0.00 57.03 56.33 1yit h ASP 147 Cb 1.31 -0.19 -0.05 0.00 0.18 0.00 0.00 39.33 40.59 1yit h ASP 147 CO 0.13 0.62 0.35 0.44 -3.12 0.00 0.00 179.24 177.66 1yit h ASP 148 N 0.80 0.55 0.70 6.45 3.32 -1.34 0.81 116.42 127.70 1yit h ASP 148 Ca 0.21 0.02 -0.03 0.00 0.02 0.00 0.00 57.03 57.24 1yit h ASP 148 Cb 0.04 -0.09 0.01 0.00 0.22 0.00 0.00 39.33 39.50 1yit h ASP 148 CO -0.03 0.37 -0.34 0.25 -1.72 0.00 0.00 179.24 177.77 1yit h LEU 149 N 0.68 -0.80 -0.75 1.55 5.85 -1.32 0.98 115.31 121.50 1yit h LEU 149 Ca 0.26 -0.00 0.10 0.00 0.84 0.00 0.00 57.88 59.08 1yit h LEU 149 Cb 0.10 0.21 -0.07 0.00 0.37 0.00 0.00 40.66 41.27 1yit h LEU 149 CO -0.14 -0.46 0.39 -0.07 -0.34 0.00 0.00 178.44 177.82 1yit h LEU 150 N -1.14 0.53 -0.39 2.25 3.38 -0.71 0.23 115.31 119.44 1yit h LEU 150 Ca -0.10 0.06 0.02 0.00 0.09 0.00 0.00 57.88 57.95 1yit h LEU 150 Cb 0.75 -0.03 -0.03 0.00 0.09 0.00 0.00 40.66 41.44 1yit h LEU 150 CO 0.16 0.29 0.23 -0.08 0.09 0.00 0.00 178.44 179.14 1yit h GLU 151 N 0.66 0.46 0.00 1.13 4.57 0.72 -0.92 114.58 121.20 1yit h GLU 151 Ca 0.37 -0.03 -0.04 0.00 -1.18 0.00 0.00 59.36 58.48 1yit h GLU 151 Cb 0.39 -0.10 -0.01 0.00 -0.16 0.00 0.00 28.75 28.87 1yit h GLU 151 CO -0.27 0.30 -0.20 0.00 -1.18 0.00 0.00 179.01 177.67 1yit h ALA 152 N 1.17 1.22 -0.55 2.92 0.00 0.10 -1.73 119.26 122.39 1yit h ALA 152 Ca 0.16 -0.18 -0.02 0.00 0.00 0.00 0.00 54.91 54.86 1yit h ALA 152 Cb 0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 17.79 17.75 1yit h ALA 152 CO -0.07 0.25 0.03 -1.33 0.00 0.00 0.00 179.25 178.13 1yit n MET 153 N -3.65 4.53 0.00 0.00 2.81 0.62 -0.34 117.12 121.09 1yit n MET 153 Ca -0.01 -3.13 0.00 0.00 -1.81 0.00 0.00 57.70 52.75 1yit n MET 153 Cb 0.32 -2.21 0.00 0.00 -0.71 0.00 0.00 33.22 30.62 1yit n MET 153 CO 0.00 0.00 0.00 -2.13 1.51 0.00 0.00 175.97 175.35