#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1upf h GLU 22 N 0.00 0.34 -0.51 -1.09 4.81 -1.99 0.21 114.58 116.36 1upf h GLU 22 Ca 0.00 -0.02 -0.08 0.00 -0.13 0.00 0.00 59.36 59.13 1upf h GLU 22 Cb 0.00 -0.08 -0.02 0.00 0.63 0.00 0.00 28.75 29.28 1upf h GLU 22 CO 0.00 0.23 0.01 1.49 -0.73 0.00 0.00 179.01 180.01 1upf h GLU 23 N 0.35 0.84 0.59 1.92 4.57 -2.01 0.28 114.58 121.12 1upf h GLU 23 Ca 0.71 -0.23 -0.03 0.00 -1.18 0.00 0.00 59.36 58.63 1upf h GLU 23 Cb 1.68 -0.10 0.01 0.00 -0.16 0.00 0.00 28.75 30.18 1upf h GLU 23 CO -0.52 0.84 -0.29 0.66 -1.18 0.00 0.00 179.01 178.52 1upf h SER 24 N 0.79 -0.68 -0.98 1.04 4.64 -1.03 0.19 113.55 117.52 1upf h SER 24 Ca 0.15 0.02 0.14 0.00 -0.47 0.00 0.00 61.79 61.64 1upf h SER 24 Cb 0.46 0.17 -0.15 0.00 -0.31 0.00 0.00 62.40 62.57 1upf h SER 24 CO 0.02 -0.46 -0.42 0.40 -0.87 0.00 0.00 176.83 175.50 1upf h ILE 25 N -0.85 0.01 -0.49 0.95 2.04 -1.37 1.30 117.51 119.10 1upf h ILE 25 Ca -0.08 0.00 0.08 0.00 1.00 0.00 0.00 64.86 65.86 1upf h ILE 25 Cb 0.61 0.01 -0.07 0.00 -0.74 0.00 0.00 36.82 36.63 1upf h ILE 25 CO 0.13 0.00 0.10 -0.07 0.00 0.00 0.00 178.15 178.31 1upf h LEU 26 N -0.01 0.00 0.21 1.44 3.38 -0.27 -1.45 115.31 118.61 1upf h LEU 26 Ca 0.31 0.09 0.00 0.00 0.09 0.00 0.00 57.88 58.37 1upf h LEU 26 Cb 0.56 0.12 -0.02 0.00 0.09 0.00 0.00 40.66 41.42 1upf h LEU 26 CO -0.97 0.03 -0.20 1.56 0.09 0.00 0.00 178.44 178.95 1upf h GLN 27 N 0.24 -0.42 -0.32 1.13 1.08 0.48 -0.46 115.11 116.84 1upf h GLN 27 Ca 0.25 0.03 0.05 0.00 -1.45 0.00 0.00 58.65 57.52 1upf h GLN 27 Cb 0.33 0.10 -0.04 0.00 -0.05 0.00 0.00 27.48 27.81 1upf h GLN 27 CO -0.32 -0.28 0.04 0.22 -0.95 0.00 0.00 178.83 177.54 1upf h ASP 28 N -0.44 -0.03 -0.63 1.46 3.58 -0.80 0.78 116.42 120.33 1upf h ASP 28 Ca -0.00 0.06 0.04 0.00 0.42 0.00 0.00 57.03 57.54 1upf h ASP 28 Cb 0.41 0.09 -0.04 0.00 1.72 0.00 0.00 39.33 41.51 1upf h ASP 28 CO -0.05 0.02 0.38 0.40 -2.88 0.00 0.00 179.24 177.11 1upf h ILE 29 N 0.15 1.04 -0.25 2.25 1.08 -1.13 0.78 117.51 121.44 1upf h ILE 29 Ca 0.15 -0.25 -0.08 0.00 -0.39 0.00 0.00 64.86 64.29 1upf h ILE 29 Cb 0.18 0.25 -0.01 0.00 -3.07 0.00 0.00 36.82 34.17 1upf h ILE 29 CO -0.22 0.13 -0.21 0.40 -0.69 0.00 0.00 178.15 177.57 1upf h ILE 30 N 0.73 1.25 0.15 -0.67 1.08 -0.10 -1.64 117.51 118.31 1upf h ILE 30 Ca 0.26 -1.16 -0.27 0.00 -0.39 0.00 0.00 64.86 63.30 1upf h ILE 30 Cb 0.07 1.29 0.03 0.00 -3.07 0.00 0.00 36.82 35.14 1upf h ILE 30 CO -0.13 0.37 -1.16 0.74 -0.69 0.00 0.00 178.15 177.29 1upf h THR 31 N 0.40 1.35 -0.01 -0.27 2.02 0.24 -3.34 112.91 113.30 1upf h THR 31 Ca 0.07 -2.50 0.00 0.00 0.77 0.00 0.00 66.41 64.74 1upf h THR 31 Cb 0.59 2.89 0.00 0.00 -1.74 0.00 0.00 68.15 69.90 1upf h THR 31 CO 0.04 0.74 -0.15 0.54 0.37 0.00 0.00 175.52 177.07 1upf n ARG 32 N -3.89 1.16 -3.43 6.66 1.74 0.25 -4.59 116.66 114.56 1upf n ARG 32 Ca -0.14 -0.67 -0.28 0.00 -0.77 0.00 0.00 57.85 55.98 1upf n ARG 32 Cb 0.95 -1.49 -0.11 0.00 -1.02 0.00 0.00 32.46 30.80 1upf n ARG 32 CO 0.00 0.00 0.00 -0.06 -1.52 0.00 0.00 177.63 176.05 1upf s PHE 33 N -2.30 0.82 -1.71 -1.55 0.08 -0.62 -4.99 117.98 107.71 1upf s PHE 33 Ca 0.30 -1.86 0.18 0.00 0.12 0.00 0.00 56.93 55.68 1upf s PHE 33 Cb 0.20 -0.90 1.00 0.00 -0.57 0.00 0.00 43.02 42.75 1upf s PHE 33 CO 0.44 -0.83 1.52 -0.35 -0.10 0.00 0.00 175.22 175.90 1upf n PRO 34 N 3.62 0.41 -0.29 0.24 -0.05 -1.26 -2.32 135.00 135.36 1upf n PRO 34 Ca 0.18 0.06 0.08 0.00 -0.05 0.00 0.00 63.50 63.77 1upf n PRO 34 Cb 0.41 -1.50 0.23 0.00 -0.05 0.00 0.00 33.50 32.59 1upf n PRO 34 CO 0.00 0.00 0.00 0.09 -0.05 0.00 0.00 175.50 175.54 1upf n ASN 35 N -1.15 3.46 -4.88 3.54 5.03 -1.26 -4.91 115.26 115.08 1upf n ASN 35 Ca 0.11 -2.13 -0.31 0.00 0.87 0.00 0.00 54.58 53.11 1upf n ASN 35 Cb 0.10 -0.36 -0.05 0.00 -1.02 0.00 0.00 39.78 38.46 1upf n ASN 35 CO 0.00 0.00 0.00 -0.69 -1.83 0.00 0.00 177.26 174.74 1upf s VAL 36 N -1.24 5.00 -0.31 2.41 1.01 -0.98 -1.20 120.40 125.10 1upf s VAL 36 Ca 0.34 0.32 0.01 0.00 0.00 0.00 0.00 61.98 62.64 1upf s VAL 36 Cb 0.19 -3.63 0.14 0.00 0.00 0.00 0.00 36.38 33.09 1upf s VAL 36 CO 0.20 -0.07 0.32 -0.69 0.00 0.00 0.00 175.10 174.86 1upf s VAL 37 N -1.81 -0.41 0.05 2.92 1.01 -0.11 -4.93 120.40 117.13 1upf s VAL 37 Ca 0.45 -0.58 -0.25 0.00 0.00 0.00 0.00 61.98 61.60 1upf s VAL 37 Cb -0.11 -0.93 -0.06 0.00 0.00 0.00 0.00 36.38 35.28 1upf s VAL 37 CO 0.23 -0.48 0.78 -0.22 0.00 0.00 0.00 175.10 175.41 1upf s LEU 38 N 2.18 4.46 0.72 3.92 0.20 -1.26 -0.45 118.68 128.46 1upf s LEU 38 Ca 0.11 1.47 -0.11 0.00 0.69 0.00 0.00 54.13 56.29 1upf s LEU 38 Cb -0.14 -3.25 0.03 0.00 -0.43 0.00 0.00 46.19 42.39 1upf s LEU 38 CO -0.27 0.02 1.08 0.00 -0.29 0.00 0.00 176.35 176.89 1upf s MET 39 N -0.09 2.65 -0.08 1.98 0.23 0.17 -4.90 119.30 119.25 1upf s MET 39 Ca 0.39 1.07 -0.34 0.00 -1.03 0.00 0.00 55.69 55.78 1upf s MET 39 Cb -0.21 -1.95 -0.11 0.00 -1.53 0.00 0.00 34.83 31.03 1upf s MET 39 CO 0.23 -1.33 1.90 0.36 -2.03 0.00 0.00 175.02 174.15 1upf n LYS 40 N -3.23 2.23 -1.96 3.16 2.85 -1.26 -4.85 118.16 115.09 1upf n LYS 40 Ca 0.08 0.82 -0.41 0.00 -1.05 0.00 0.00 58.31 57.75 1upf n LYS 40 Cb 0.53 -2.68 -0.00 0.00 -0.65 0.00 0.00 35.03 32.22 1upf n LYS 40 CO 0.00 0.00 0.00 1.04 -0.05 0.00 0.00 177.40 178.39 1upf n GLN 41 N 6.80 3.69 -1.16 -1.58 1.13 -1.26 -4.88 117.38 120.12 1upf n GLN 41 Ca 0.23 -3.10 -0.29 0.00 -1.94 0.00 0.00 57.00 51.90 1upf n GLN 41 Cb 0.31 -2.92 0.17 0.00 0.11 0.00 0.00 30.24 27.91 1upf n GLN 41 CO 0.00 0.00 0.00 0.95 -1.44 0.00 0.00 177.06 176.57 1upf s THR 42 N 0.93 2.13 0.32 5.09 -4.23 -1.26 -4.84 115.64 113.78 1upf s THR 42 Ca 0.49 0.04 0.12 0.00 -1.18 0.00 0.00 61.69 61.16 1upf s THR 42 Cb 0.14 -2.52 0.04 0.00 1.34 0.00 0.00 72.50 71.50 1upf s THR 42 CO -0.05 -0.05 1.73 0.00 -0.54 0.00 0.00 174.62 175.70 1upf h ALA 43 N -1.88 1.19 -0.21 3.99 0.00 -2.00 -2.27 119.26 118.08 1upf h ALA 43 Ca -0.54 -0.44 -0.13 0.00 0.00 0.00 0.00 54.91 53.80 1upf h ALA 43 Cb 1.32 -0.08 0.00 0.00 0.00 0.00 0.00 17.79 19.04 1upf h ALA 43 CO 0.57 0.61 -0.38 1.96 0.00 0.00 0.00 179.25 182.00 1upf h GLN 44 N 0.00 0.63 0.05 0.00 1.08 -1.98 -1.95 115.11 112.94 1upf h GLN 44 Ca -0.00 -0.40 0.03 0.00 -1.45 0.00 0.00 58.65 56.83 1upf h GLN 44 Cb 0.86 0.05 -0.05 0.00 -0.05 0.00 0.00 27.48 28.29 1upf h GLN 44 CO 0.06 1.01 -0.31 1.25 -0.95 0.00 0.00 178.83 179.89 1upf h LEU 45 N 0.32 -0.92 -0.37 1.46 5.85 -1.84 -0.78 115.31 119.04 1upf h LEU 45 Ca 0.01 0.11 0.08 0.00 0.84 0.00 0.00 57.88 58.93 1upf h LEU 45 Cb 0.98 0.36 -0.08 0.00 0.37 0.00 0.00 40.66 42.29 1upf h LEU 45 CO 0.09 -0.39 -0.21 0.03 -0.34 0.00 0.00 178.44 177.62 1upf h ARG 46 N -0.49 -0.15 -0.84 1.25 2.47 -1.44 0.18 114.38 115.36 1upf h ARG 46 Ca 0.05 0.01 0.16 0.00 -1.26 0.00 0.00 59.98 58.94 1upf h ARG 46 Cb 0.55 0.03 -0.10 0.00 -1.65 0.00 0.00 29.97 28.81 1upf h ARG 46 CO -0.23 -0.10 0.41 0.00 0.56 0.00 0.00 179.97 180.61 1upf h ALA 47 N 1.06 1.27 0.13 0.04 0.00 -0.74 2.00 119.26 123.03 1upf h ALA 47 Ca 0.18 0.10 -0.01 0.00 0.00 0.00 0.00 54.91 55.19 1upf h ALA 47 Cb 0.43 0.03 0.00 0.00 0.00 0.00 0.00 17.79 18.25 1upf h ALA 47 CO -0.46 -0.15 -0.06 0.52 0.00 0.00 0.00 179.25 179.09 1upf h MET 48 N 0.56 -0.17 -0.75 0.00 2.86 -0.41 -1.74 114.93 115.27 1upf h MET 48 Ca 0.47 0.01 0.11 0.00 -2.06 0.00 0.00 59.70 58.23 1upf h MET 48 Cb 0.72 0.04 -0.08 0.00 0.06 0.00 0.00 31.60 32.34 1upf h MET 48 CO -0.40 0.08 0.37 1.98 1.06 0.00 0.00 176.91 180.01 1upf h MET 49 N -0.41 0.59 -0.77 1.72 -1.53 0.23 0.32 114.93 115.08 1upf h MET 49 Ca -0.02 -0.04 0.09 0.00 -3.44 0.00 0.00 59.70 56.30 1upf h MET 49 Cb 0.33 -0.13 -0.07 0.00 -0.55 0.00 0.00 31.60 31.18 1upf h MET 49 CO 0.03 0.39 0.42 0.00 0.14 0.00 0.00 176.91 177.89 1upf h THR 50 N 0.61 0.89 -0.01 -0.77 1.03 0.38 -1.45 112.91 113.58 1upf h THR 50 Ca 0.38 -0.24 -0.26 0.00 -0.01 0.00 0.00 66.41 66.27 1upf h THR 50 Cb 0.44 0.12 0.02 0.00 -1.07 0.00 0.00 68.15 67.66 1upf h THR 50 CO -0.30 0.13 -1.03 0.40 -0.01 0.00 0.00 175.52 174.71 1upf h ILE 51 N 0.71 1.28 -0.62 0.00 5.03 -0.30 -3.09 117.51 120.53 1upf h ILE 51 Ca 0.37 -2.25 -0.06 0.00 -0.12 0.00 0.00 64.86 62.81 1upf h ILE 51 Cb 0.35 2.37 -0.03 0.00 -3.03 0.00 0.00 36.82 36.48 1upf h ILE 51 CO -0.25 0.70 0.16 0.16 -0.68 0.00 0.00 178.15 178.23 1upf h ILE 52 N 0.39 1.24 0.00 -0.67 3.07 -0.02 -3.03 117.51 118.49 1upf h ILE 52 Ca -0.12 -0.87 -0.09 0.00 1.55 0.00 0.00 64.86 65.32 1upf h ILE 52 Cb 1.68 0.60 -0.01 0.00 -0.27 0.00 0.00 36.82 38.82 1upf h ILE 52 CO 0.20 0.33 -0.43 0.03 -1.05 0.00 0.00 178.15 177.23 1upf h ARG 53 N 0.92 0.00 -6.58 0.16 3.08 -1.35 -3.46 114.38 107.15 1upf h ARG 53 Ca 0.20 0.00 -0.58 0.00 0.07 0.00 0.00 59.98 59.67 1upf h ARG 53 Cb 0.32 0.00 0.08 0.00 0.08 0.00 0.00 29.97 30.44 1upf h ARG 53 CO -0.00 0.43 0.67 -3.47 -1.07 0.00 0.00 179.97 176.53 1upf n ASP 54 N -3.49 2.90 0.17 7.04 -0.08 -1.15 -4.85 116.55 117.10 1upf n ASP 54 Ca 0.00 1.13 0.03 0.00 -1.51 0.00 0.00 54.79 54.44 1upf n ASP 54 Cb 0.56 -1.44 0.30 0.00 2.34 0.00 0.00 41.12 42.89 1upf n ASP 54 CO 0.00 0.00 0.00 0.07 0.12 0.00 0.00 177.20 177.39 1upf h LYS 55 N 4.65 0.00 0.00 -0.67 2.10 -1.90 -3.12 116.57 117.63 1upf h LYS 55 Ca -0.45 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 58.20 1upf h LYS 55 Cb 1.27 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 32.60 1upf h LYS 55 CO 0.79 0.44 0.00 0.93 -2.00 0.00 0.00 179.45 179.61 1upf h GLU 56 N 0.00 0.00 -6.19 0.07 4.39 -1.94 -3.47 114.58 107.44 1upf h GLU 56 Ca -0.00 0.00 -0.71 0.00 0.34 0.00 0.00 59.36 58.99 1upf h GLU 56 Cb 0.90 0.00 0.02 0.00 -0.10 0.00 0.00 28.75 29.57 1upf h GLU 56 CO 0.06 0.00 0.88 2.41 -1.16 0.00 0.00 179.01 181.19 1upf n THR 57 N -3.02 0.30 -2.02 1.13 -1.04 -1.18 -4.94 114.28 103.51 1upf n THR 57 Ca 0.03 -0.05 -0.39 0.00 -2.04 0.00 0.00 64.05 61.59 1upf n THR 57 Cb 0.47 -1.28 -0.00 0.00 -1.82 0.00 0.00 70.33 67.70 1upf n THR 57 CO 0.00 0.00 0.00 -2.16 -0.64 0.00 0.00 175.07 172.27 1upf s PRO 58 N 3.20 3.93 0.39 -2.82 0.04 -1.26 -4.73 135.00 133.75 1upf s PRO 58 Ca 0.95 2.19 0.26 0.00 0.04 0.00 0.00 61.00 64.44 1upf s PRO 58 Cb -0.99 -2.75 1.36 0.00 0.04 0.00 0.00 34.50 32.16 1upf s PRO 58 CO 0.61 -0.53 1.50 0.36 0.04 0.00 0.00 177.00 178.97 1upf n LYS 59 N 0.09 -0.05 -0.10 4.56 2.85 -1.26 -0.79 118.16 123.46 1upf n LYS 59 Ca 0.04 1.25 -0.13 0.00 -1.05 0.00 0.00 58.31 58.42 1upf n LYS 59 Cb 0.43 -2.36 -0.04 0.00 -0.65 0.00 0.00 35.03 32.41 1upf n LYS 59 CO 0.00 0.00 0.00 1.05 -0.05 0.00 0.00 177.40 178.40 1upf h GLU 60 N 0.00 0.77 -0.26 -1.58 9.09 -1.96 -1.84 114.58 118.81 1upf h GLU 60 Ca 0.83 -0.40 -0.17 0.00 0.05 0.00 0.00 59.36 59.66 1upf h GLU 60 Cb 2.45 0.01 0.00 0.00 -1.65 0.00 0.00 28.75 29.56 1upf h GLU 60 CO -0.58 1.03 -0.50 0.93 0.05 0.00 0.00 179.01 179.94 1upf h GLU 61 N 0.54 0.80 0.18 1.06 4.39 -1.33 -2.23 114.58 118.00 1upf h GLU 61 Ca 0.05 -0.51 0.00 0.00 0.34 0.00 0.00 59.36 59.24 1upf h GLU 61 Cb 0.88 0.06 -0.01 0.00 -0.10 0.00 0.00 28.75 29.58 1upf h GLU 61 CO 0.08 1.14 -0.16 0.35 -1.16 0.00 0.00 179.01 179.25 1upf h PHE 62 N 0.56 -0.43 -0.58 4.33 3.04 -1.03 -1.57 116.94 121.26 1upf h PHE 62 Ca 0.01 0.00 0.04 0.00 3.98 0.00 0.00 57.97 62.01 1upf h PHE 62 Cb 1.10 0.16 -0.05 0.00 2.56 0.00 0.00 35.95 39.73 1upf h PHE 62 CO 0.08 -0.25 0.32 0.28 -2.02 0.00 0.00 178.31 176.72 1upf h VAL 63 N -0.37 1.00 -0.45 1.41 2.07 -1.36 0.91 116.25 119.46 1upf h VAL 63 Ca -0.00 -0.21 -0.01 0.00 0.82 0.00 0.00 66.70 67.29 1upf h VAL 63 Cb 0.34 0.32 -0.02 0.00 -1.52 0.00 0.00 31.29 30.41 1upf h VAL 63 CO -0.03 0.11 0.23 0.15 0.02 0.00 0.00 177.57 178.06 1upf h PHE 64 N 0.62 0.63 0.00 1.57 3.57 -1.12 -1.27 116.94 120.94 1upf h PHE 64 Ca 0.25 -0.02 -0.11 0.00 3.53 0.00 0.00 57.97 61.62 1upf h PHE 64 Cb 0.11 -0.20 -0.02 0.00 2.79 0.00 0.00 35.95 38.64 1upf h PHE 64 CO -0.08 0.49 -0.54 1.88 -2.23 0.00 0.00 178.31 177.83 1upf h TYR 65 N 0.58 0.00 -0.29 0.41 0.05 -1.05 -2.58 116.97 114.10 1upf h TYR 65 Ca 0.16 0.00 -0.09 0.00 0.05 0.00 0.00 58.73 58.85 1upf h TYR 65 Cb 0.08 0.00 -0.01 0.00 1.01 0.00 0.00 36.73 37.81 1upf h TYR 65 CO -0.02 0.54 -0.17 0.00 -1.05 0.00 0.00 178.16 177.46 1upf h ALA 66 N 1.46 0.41 -0.81 3.88 0.00 -0.44 -1.07 119.26 122.69 1upf h ALA 66 Ca -0.01 -0.34 -0.04 0.00 0.00 0.00 0.00 54.91 54.52 1upf h ALA 66 Cb 1.12 -0.10 -0.04 0.00 0.00 0.00 0.00 17.79 18.77 1upf h ALA 66 CO 0.07 0.32 0.34 -0.44 0.00 0.00 0.00 179.25 179.54 1upf h ASP 67 N 0.36 1.11 0.41 0.00 3.32 -1.21 0.58 116.42 120.99 1upf h ASP 67 Ca 0.06 -0.17 -0.02 0.00 0.02 0.00 0.00 57.03 56.93 1upf h ASP 67 Cb 0.70 -0.29 -0.00 0.00 0.22 0.00 0.00 39.33 39.96 1upf h ASP 67 CO 0.05 0.97 -0.22 -0.09 -1.72 0.00 0.00 179.24 178.23 1upf h ARG 68 N 1.18 -0.57 -0.74 3.56 2.43 -1.13 0.23 114.38 119.33 1upf h ARG 68 Ca 0.27 0.04 0.07 0.00 -0.81 0.00 0.00 59.98 59.56 1upf h ARG 68 Cb 0.20 0.13 -0.06 0.00 -0.42 0.00 0.00 29.97 29.81 1upf h ARG 68 CO -0.02 -0.38 0.42 1.25 -1.51 0.00 0.00 179.97 179.72 1upf h LEU 69 N -0.59 0.61 -0.37 3.80 5.85 -0.96 -1.69 115.31 121.95 1upf h LEU 69 Ca -0.05 0.04 0.01 0.00 0.84 0.00 0.00 57.88 58.71 1upf h LEU 69 Cb 0.47 -0.08 -0.02 0.00 0.37 0.00 0.00 40.66 41.40 1upf h LEU 69 CO 0.07 0.37 0.24 0.40 -0.34 0.00 0.00 178.44 179.19 1upf h ILE 70 N 0.74 1.08 -0.62 4.05 2.04 0.90 -1.91 117.51 123.79 1upf h ILE 70 Ca 0.34 -0.17 0.09 0.00 1.00 0.00 0.00 64.86 66.12 1upf h ILE 70 Cb 0.26 0.55 -0.07 0.00 -0.74 0.00 0.00 36.82 36.82 1upf h ILE 70 CO -0.21 0.09 0.27 0.03 0.00 0.00 0.00 178.15 178.33 1upf h ARG 71 N 0.49 0.47 -0.60 2.37 2.47 0.36 -0.63 114.38 119.31 1upf h ARG 71 Ca 0.14 -0.03 -0.03 0.00 -1.26 0.00 0.00 59.98 58.80 1upf h ARG 71 Cb -0.04 -0.10 -0.03 0.00 -1.65 0.00 0.00 29.97 28.14 1upf h ARG 71 CO -0.04 0.31 0.23 -0.07 0.56 0.00 0.00 179.97 180.96 1upf h LEU 72 N 0.48 0.80 -0.48 3.04 3.38 -1.05 -1.71 115.31 119.77 1upf h LEU 72 Ca 0.31 -0.11 -0.10 0.00 0.09 0.00 0.00 57.88 58.07 1upf h LEU 72 Cb 0.34 -0.21 -0.02 0.00 0.09 0.00 0.00 40.66 40.86 1upf h LEU 72 CO -0.27 0.72 -0.10 0.25 0.09 0.00 0.00 178.44 179.13 1upf h LEU 73 N 0.86 0.91 -0.36 1.67 5.85 -0.59 0.34 115.31 123.99 1upf h LEU 73 Ca 0.20 -0.35 -0.03 0.00 0.84 0.00 0.00 57.88 58.54 1upf h LEU 73 Cb 0.18 -0.25 -0.02 0.00 0.37 0.00 0.00 40.66 40.95 1upf h LEU 73 CO -0.02 1.06 0.10 0.40 -0.34 0.00 0.00 178.44 179.64 1upf h ILE 74 N 0.76 1.22 -0.81 4.05 1.08 -0.93 0.95 117.51 123.82 1upf h ILE 74 Ca 0.12 -0.72 0.06 0.00 -0.39 0.00 0.00 64.86 63.93 1upf h ILE 74 Cb 0.65 1.01 -0.06 0.00 -3.07 0.00 0.00 36.82 35.34 1upf h ILE 74 CO 0.04 0.25 0.50 -0.33 -0.69 0.00 0.00 178.15 177.92 1upf h GLU 75 N 0.43 0.89 0.48 2.37 4.39 -1.01 0.13 114.58 122.26 1upf h GLU 75 Ca 0.11 -0.05 -0.02 0.00 0.34 0.00 0.00 59.36 59.74 1upf h GLU 75 Cb 0.28 -0.20 0.00 0.00 -0.10 0.00 0.00 28.75 28.73 1upf h GLU 75 CO -0.00 0.59 -0.25 1.49 -1.16 0.00 0.00 179.01 179.67 1upf h GLU 76 N 0.91 -0.66 -0.86 2.33 4.57 0.13 -2.87 114.58 118.14 1upf h GLU 76 Ca 0.35 0.04 0.17 0.00 -1.18 0.00 0.00 59.36 58.74 1upf h GLU 76 Cb 0.15 0.15 -0.10 0.00 -0.16 0.00 0.00 28.75 28.79 1upf h GLU 76 CO -0.17 -0.44 0.41 0.00 -1.18 0.00 0.00 179.01 177.64 1upf h ALA 77 N -0.17 1.31 0.00 2.92 0.00 -0.12 -1.85 119.26 121.35 1upf h ALA 77 Ca -0.06 0.11 0.00 0.00 0.00 0.00 0.00 54.91 54.96 1upf h ALA 77 Cb 0.54 0.04 0.00 0.00 0.00 0.00 0.00 17.79 18.37 1upf h ALA 77 CO 0.09 -0.18 0.02 -0.07 0.00 0.00 0.00 179.25 179.11 1upf h LEU 78 N 0.54 0.00 -0.15 0.00 3.38 -0.54 0.30 115.31 118.84 1upf h LEU 78 Ca 0.49 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.46 1upf h LEU 78 Cb 0.78 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.53 1upf h LEU 78 CO -0.42 0.00 0.00 0.59 0.09 0.00 0.00 178.44 178.70 1upf n ASN 79 N -2.29 0.12 -0.01 -0.43 4.13 -0.70 -2.73 115.26 113.36 1upf n ASN 79 Ca -0.01 0.53 0.14 0.00 1.68 0.00 0.00 54.58 56.92 1upf n ASN 79 Cb 0.06 -0.56 0.62 0.00 -1.54 0.00 0.00 39.78 38.36 1upf n ASN 79 CO 0.00 0.00 0.00 -0.62 0.28 0.00 0.00 177.26 176.92 1upf n GLU 80 N -1.64 0.12 -2.31 3.52 -0.58 0.09 -4.87 120.64 114.97 1upf n GLU 80 Ca 0.03 -0.01 -0.29 0.00 -0.42 0.00 0.00 57.16 56.47 1upf n GLU 80 Cb 0.16 -1.50 0.01 0.00 -0.57 0.00 0.00 31.44 29.54 1upf n GLU 80 CO 0.00 0.00 0.00 -0.51 -0.48 0.00 0.00 177.13 176.14 1upf s LEU 81 N -2.89 3.42 0.39 -4.62 1.43 -1.11 -5.03 118.68 110.28 1upf s LEU 81 Ca 0.18 1.08 -0.25 0.00 -1.03 0.00 0.00 54.13 54.11 1upf s LEU 81 Cb 0.19 -4.05 -0.09 0.00 0.03 0.00 0.00 46.19 42.28 1upf s LEU 81 CO 0.53 -0.76 1.07 -2.16 0.23 0.00 0.00 176.35 175.26 1upf s PRO 82 N -4.95 4.19 0.05 1.29 0.04 -1.26 -5.06 135.00 129.30 1upf s PRO 82 Ca 0.51 1.60 0.03 0.00 0.04 0.00 0.00 61.00 63.18 1upf s PRO 82 Cb -0.11 -2.63 -0.02 0.00 0.04 0.00 0.00 34.50 31.78 1upf s PRO 82 CO 0.48 -0.14 -0.10 -0.59 0.04 0.00 0.00 177.00 176.69 1upf s PHE 83 N -1.56 0.90 0.00 0.56 -0.12 -1.26 -4.02 117.98 112.48 1upf s PHE 83 Ca 0.56 -0.45 0.00 0.00 -0.05 0.00 0.00 56.93 56.99 1upf s PHE 83 Cb -0.25 -0.52 0.00 0.00 -0.63 0.00 0.00 43.02 41.62 1upf s PHE 83 CO 0.31 -0.02 0.00 1.04 -0.05 0.00 0.00 175.22 176.50 1upf n GLN 84 N 1.51 0.00 0.00 1.99 1.13 0.63 -4.87 117.38 117.77 1upf n GLN 84 Ca -0.21 0.00 0.00 0.00 -1.94 0.00 0.00 57.00 54.85 1upf n GLN 84 Cb 0.55 -0.29 0.00 0.00 0.11 0.00 0.00 30.24 30.61 1upf n GLN 84 CO 0.00 0.00 0.00 0.36 -1.44 0.00 0.00 177.06 175.98 1upf n LYS 85 N 0.00 0.00 -3.68 -1.09 -0.00 -1.26 -4.83 118.16 107.30 1upf n LYS 85 Ca 0.00 0.00 -0.10 0.00 -0.00 0.00 0.00 58.31 58.21 1upf n LYS 85 Cb 0.00 0.00 -0.10 0.00 -0.00 0.00 0.00 35.03 34.93 1upf n LYS 85 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 177.40 177.61 1upf s LYS 86 N -3.46 0.41 -0.16 -1.58 2.20 0.47 -4.51 119.74 113.10 1upf s LYS 86 Ca 0.00 0.87 -0.08 0.00 -0.36 0.00 0.00 55.97 56.40 1upf s LYS 86 Cb 0.00 0.06 -0.04 0.00 -1.51 0.00 0.00 37.83 36.33 1upf s LYS 86 CO 0.00 -0.17 0.11 -2.00 -0.36 0.00 0.00 175.35 172.92 1upf s GLU 87 N 1.65 3.82 0.14 4.03 -6.30 -1.25 0.27 118.70 121.05 1upf s GLU 87 Ca -0.08 -0.24 0.05 0.00 -2.50 0.00 0.00 54.97 52.20 1upf s GLU 87 Cb -0.09 -3.25 -0.04 0.00 0.00 0.00 0.00 34.13 30.75 1upf s GLU 87 CO -0.13 0.47 -0.11 0.14 0.02 0.00 0.00 175.26 175.65 1upf s VAL 88 N -0.16 1.23 -0.10 3.70 -7.23 0.50 -4.89 120.40 113.44 1upf s VAL 88 Ca 0.09 -1.96 -0.01 0.00 -1.81 0.00 0.00 61.98 58.30 1upf s VAL 88 Cb -0.12 -1.74 -0.03 0.00 0.56 0.00 0.00 36.38 35.05 1upf s VAL 88 CO 0.01 -0.64 -0.06 0.28 -0.31 0.00 0.00 175.10 174.38 1upf s THR 89 N -2.94 3.76 0.75 5.32 -1.32 -1.26 0.41 115.64 120.36 1upf s THR 89 Ca 0.14 -0.44 -0.07 0.00 -1.21 0.00 0.00 61.69 60.11 1upf s THR 89 Cb 0.00 -2.58 0.10 0.00 -1.51 0.00 0.00 72.50 68.51 1upf s THR 89 CO 0.02 0.56 1.07 0.42 -2.21 0.00 0.00 174.62 174.47 1upf s THR 90 N -0.37 2.20 0.52 5.08 -4.23 0.33 -4.86 115.64 114.31 1upf s THR 90 Ca 0.06 -0.27 0.24 0.00 -1.18 0.00 0.00 61.69 60.53 1upf s THR 90 Cb -0.12 -2.93 0.30 0.00 1.34 0.00 0.00 72.50 71.09 1upf s THR 90 CO 0.02 0.00 2.16 -0.65 -0.54 0.00 0.00 174.62 175.61 1upf h PRO 91 N -0.77 0.00 0.00 3.99 0.10 -1.99 1.67 132.00 135.00 1upf h PRO 91 Ca -0.43 0.00 0.00 0.00 0.10 0.00 0.00 66.00 65.67 1upf h PRO 91 Cb 1.29 0.00 0.00 0.00 0.10 0.00 0.00 31.00 32.39 1upf h PRO 91 CO 0.53 0.05 0.00 1.28 0.10 0.00 0.00 178.00 179.96 1upf n LEU 92 N -4.03 0.00 -2.37 2.35 7.99 -1.26 -4.78 117.00 114.90 1upf n LEU 92 Ca -0.03 0.00 -0.19 0.00 -0.01 0.00 0.00 56.01 55.78 1upf n LEU 92 Cb 0.14 0.00 -0.01 0.00 -0.11 0.00 0.00 43.42 43.43 1upf n LEU 92 CO 0.31 0.00 -0.24 0.47 -1.51 0.00 0.00 177.39 176.41 1upf n ASP 93 N -0.51 -5.49 -4.49 -1.43 9.92 0.57 -4.98 116.55 110.15 1upf n ASP 93 Ca 0.00 0.05 -0.23 0.00 -0.53 0.00 0.00 54.79 54.08 1upf n ASP 93 Cb 0.00 -4.59 -0.11 0.00 -0.64 0.00 0.00 41.12 35.78 1upf n ASP 93 CO 0.00 0.00 0.00 0.68 0.13 0.00 0.00 177.20 178.01 1upf s VAL 94 N -2.94 1.65 0.13 2.53 -7.23 -1.24 -4.86 120.40 108.45 1upf s VAL 94 Ca 0.00 -2.07 0.02 0.00 -1.81 0.00 0.00 61.98 58.12 1upf s VAL 94 Cb 0.00 -2.68 -0.04 0.00 0.56 0.00 0.00 36.38 34.22 1upf s VAL 94 CO 0.00 -0.14 0.24 -0.94 -0.31 0.00 0.00 175.10 173.95 1upf s SER 95 N -3.53 6.18 -0.08 4.85 1.04 -1.26 0.12 113.70 121.02 1upf s SER 95 Ca 0.33 0.13 0.04 0.00 0.48 0.00 0.00 55.95 56.93 1upf s SER 95 Cb 0.06 -1.83 0.00 0.00 0.10 0.00 0.00 66.02 64.36 1upf s SER 95 CO 0.15 0.08 -0.21 -0.47 0.98 0.00 0.00 173.24 173.77 1upf s TYR 96 N -1.69 2.17 -0.61 5.02 5.04 1.35 -4.89 117.35 123.74 1upf s TYR 96 Ca 0.34 -0.80 -0.19 0.00 -2.44 0.00 0.00 57.07 53.98 1upf s TYR 96 Cb -0.11 -1.47 0.11 0.00 0.35 0.00 0.00 41.96 40.84 1upf s TYR 96 CO 0.27 -0.32 0.71 -1.01 -1.34 0.00 0.00 175.55 173.87 1upf s HIS 97 N 0.28 3.05 0.00 4.97 3.76 -1.26 0.19 115.29 126.28 1upf s HIS 97 Ca -0.13 -1.05 0.00 0.00 -0.15 0.00 0.00 55.06 53.73 1upf s HIS 97 Cb -0.16 -4.01 0.00 0.00 1.11 0.00 0.00 32.58 29.52 1upf s HIS 97 CO 0.06 -1.28 0.00 0.41 -0.85 0.00 0.00 174.74 173.08 1upf n GLY 98 N 5.23 3.59 3.22 -2.22 0.00 0.75 -4.93 105.19 110.83 1upf n GLY 98 Ca -0.07 -2.03 -0.11 0.00 0.00 0.00 0.00 46.02 43.80 1upf n GLY 98 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 1upf s VAL 99 N 1.74 0.09 0.04 1.61 -7.23 -1.25 -0.40 120.40 114.99 1upf s VAL 99 Ca 0.00 -0.74 0.02 0.00 -1.81 0.00 0.00 61.98 59.46 1upf s VAL 99 Cb 0.00 -0.89 -0.02 0.00 0.56 0.00 0.00 36.38 36.03 1upf s VAL 99 CO 0.00 -0.41 -0.08 -0.55 -0.31 0.00 0.00 175.10 173.75 1upf s SER 100 N -1.99 0.90 -0.25 4.85 0.15 -1.26 -4.65 113.70 111.44 1upf s SER 100 Ca -0.06 -0.47 -0.10 0.00 0.70 0.00 0.00 55.95 56.02 1upf s SER 100 Cb -0.01 0.01 -0.04 0.00 -1.71 0.00 0.00 66.02 64.26 1upf s SER 100 CO -0.03 -0.14 0.14 -0.36 1.20 0.00 0.00 173.24 174.05 1upf s PHE 101 N -1.13 3.21 -0.91 3.44 0.40 -1.26 0.23 117.98 121.96 1upf s PHE 101 Ca -0.07 -0.01 0.08 0.00 -0.60 0.00 0.00 56.93 56.33 1upf s PHE 101 Cb -0.09 -2.29 0.09 0.00 0.51 0.00 0.00 43.02 41.24 1upf s PHE 101 CO 0.00 -0.14 0.82 2.48 0.70 0.00 0.00 175.22 179.09 1upf n TYR 102 N 4.72 0.06 -1.97 0.36 4.11 -1.26 -4.93 117.16 118.24 1upf n TYR 102 Ca -0.15 -0.09 -0.28 0.00 -0.00 0.00 0.00 57.90 57.38 1upf n TYR 102 Cb 0.52 -0.01 0.08 0.00 -0.00 0.00 0.00 39.34 39.93 1upf n TYR 102 CO 0.00 0.00 0.00 -1.12 -0.00 0.00 0.00 176.86 175.74 1upf s SER 103 N -0.71 4.67 -0.17 9.48 0.01 -1.26 -5.06 113.70 120.66 1upf s SER 103 Ca 0.10 0.74 -0.03 0.00 1.31 0.00 0.00 55.95 58.07 1upf s SER 103 Cb 0.07 -1.30 -0.02 0.00 0.21 0.00 0.00 66.02 64.97 1upf s SER 103 CO 0.10 -1.78 -0.05 -0.54 0.41 0.00 0.00 173.24 171.38 1upf s LYS 104 N -5.48 3.54 0.38 12.44 1.02 -1.26 -5.06 119.74 125.31 1upf s LYS 104 Ca 0.61 -0.58 0.04 0.00 0.02 0.00 0.00 55.97 56.07 1upf s LYS 104 Cb -0.11 -2.91 -0.03 0.00 -0.52 0.00 0.00 37.83 34.27 1upf s LYS 104 CO 0.48 0.10 0.16 0.96 -0.92 0.00 0.00 175.35 176.13 1upf s ILE 105 N 0.73 0.45 0.25 2.17 -4.36 -1.26 -1.00 121.20 118.18 1upf s ILE 105 Ca -0.02 -2.00 -0.22 0.00 -0.26 0.00 0.00 60.65 58.15 1upf s ILE 105 Cb -0.15 -2.39 0.03 0.00 1.25 0.00 0.00 42.46 41.20 1upf s ILE 105 CO 0.02 0.00 0.76 0.00 0.24 0.00 0.00 174.94 175.96 1upf s GLY 107 N -2.91 1.61 -0.16 0.00 0.00 -0.04 -1.53 107.32 104.29 1upf s GLY 107 Ca 0.11 -0.95 0.00 0.00 0.00 0.00 0.00 44.72 43.88 1upf s GLY 107 CO 0.05 -0.74 -0.09 0.14 0.00 0.00 0.00 173.10 172.45 1upf s VAL 108 N -0.79 1.35 -0.04 1.40 1.01 0.75 0.72 120.40 124.80 1upf s VAL 108 Ca 0.12 -0.67 -0.04 0.00 0.00 0.00 0.00 61.98 61.40 1upf s VAL 108 Cb -0.11 -1.40 -0.04 0.00 0.00 0.00 0.00 36.38 34.83 1upf s VAL 108 CO 0.01 0.27 0.17 -0.94 0.00 0.00 0.00 175.10 174.61 1upf s SER 109 N 1.55 6.36 -0.31 3.32 1.04 -0.09 0.11 113.70 125.68 1upf s SER 109 Ca 0.02 0.38 -0.18 0.00 0.48 0.00 0.00 55.95 56.65 1upf s SER 109 Cb -0.14 -2.01 -0.02 0.00 0.10 0.00 0.00 66.02 63.95 1upf s SER 109 CO -0.09 0.30 0.50 -0.63 0.98 0.00 0.00 173.24 174.30 1upf s ILE 110 N -1.25 5.05 0.24 -1.02 -1.09 -0.20 -1.91 121.20 121.02 1upf s ILE 110 Ca 0.24 0.56 -0.30 0.00 -2.23 0.00 0.00 60.65 58.92 1upf s ILE 110 Cb -0.12 -3.88 -0.09 0.00 -1.58 0.00 0.00 42.46 36.78 1upf s ILE 110 CO 0.15 -0.07 1.29 -0.69 -1.23 0.00 0.00 174.94 174.40 1upf s VAL 111 N 2.33 3.11 -0.27 2.92 1.01 0.37 0.10 120.40 129.97 1upf s VAL 111 Ca 0.19 0.97 -0.03 0.00 0.00 0.00 0.00 61.98 63.11 1upf s VAL 111 Cb -0.16 -3.62 -0.15 0.00 0.00 0.00 0.00 36.38 32.45 1upf s VAL 111 CO 0.11 0.17 -0.27 0.54 0.00 0.00 0.00 175.10 175.65 1upf n ARG 112 N 2.10 0.63 -0.32 2.72 1.74 -1.26 -4.50 116.66 117.77 1upf n ARG 112 Ca 0.04 0.19 0.08 0.00 -0.77 0.00 0.00 57.85 57.39 1upf n ARG 112 Cb 0.43 -1.51 0.18 0.00 -1.02 0.00 0.00 32.46 30.54 1upf n ARG 112 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 1upf h ALA 113 N -0.33 0.82 -0.36 7.54 0.00 -1.93 0.88 119.26 125.87 1upf h ALA 113 Ca -0.62 0.33 0.11 0.00 0.00 0.00 0.00 54.91 54.72 1upf h ALA 113 Cb 1.81 0.60 -0.01 0.00 0.00 0.00 0.00 17.79 20.19 1upf h ALA 113 CO -0.20 -0.45 0.29 0.78 0.00 0.00 0.00 179.25 179.66 1upf h GLY 114 N 0.03 0.00 1.99 0.00 0.00 -0.46 -1.73 103.07 102.90 1upf h GLY 114 Ca 0.48 0.00 -0.01 0.00 0.00 0.00 0.00 47.33 47.80 1upf h GLY 114 CO -0.88 0.00 -0.06 0.83 0.00 0.00 0.00 176.54 176.43 1upf h GLU 115 N 0.00 0.01 -0.45 4.80 5.08 0.70 -0.38 114.58 124.35 1upf h GLU 115 Ca 0.17 -0.00 0.13 0.00 -1.00 0.00 0.00 59.36 58.66 1upf h GLU 115 Cb 0.75 -0.00 -0.02 0.00 0.50 0.00 0.00 28.75 29.98 1upf h GLU 115 CO -0.00 0.08 0.36 0.66 -1.00 0.00 0.00 179.01 179.11 1upf h SER 116 N 0.01 0.00 0.45 1.42 4.64 -1.39 -0.84 113.55 117.85 1upf h SER 116 Ca 0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 1upf h SER 116 Cb 0.12 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.21 1upf h SER 116 CO 0.01 0.00 -0.31 0.23 -0.87 0.00 0.00 176.83 175.89 1upf n MET 117 N -4.14 0.36 -0.31 4.77 2.81 -0.15 -4.24 117.12 116.22 1upf n MET 117 Ca 0.08 -0.18 -0.03 0.00 -1.81 0.00 0.00 57.70 55.76 1upf n MET 117 Cb 0.56 -1.50 0.09 0.00 -0.71 0.00 0.00 33.22 31.67 1upf n MET 117 CO 0.00 0.00 0.00 0.93 1.51 0.00 0.00 175.97 178.41 1upf h GLU 118 N 0.45 1.08 -0.94 0.03 5.08 -1.23 -2.09 114.58 116.95 1upf h GLU 118 Ca 0.00 -0.06 -0.01 0.00 -1.00 0.00 0.00 59.36 58.29 1upf h GLU 118 Cb 0.48 -0.24 -0.05 0.00 0.50 0.00 0.00 28.75 29.44 1upf h GLU 118 CO 0.00 0.71 0.56 0.77 -1.00 0.00 0.00 179.01 180.05 1upf h SER 119 N 1.11 1.14 -0.19 1.42 0.02 -1.75 0.19 113.55 115.50 1upf h SER 119 Ca 0.32 -0.08 -0.05 0.00 -0.84 0.00 0.00 61.79 61.15 1upf h SER 119 Cb -0.07 -0.29 -0.02 0.00 0.14 0.00 0.00 62.40 62.16 1upf h SER 119 CO -0.09 0.88 -0.02 1.23 -1.14 0.00 0.00 176.83 177.69 1upf h GLY 120 N 1.31 0.51 1.01 -3.77 0.00 -1.63 0.24 103.07 100.74 1upf h GLY 120 Ca 0.34 -0.30 -0.16 0.00 0.00 0.00 0.00 47.33 47.21 1upf h GLY 120 CO -0.06 0.28 -0.50 -2.00 0.00 0.00 0.00 176.54 174.26 1upf h LEU 121 N 0.46 0.79 -1.42 3.11 5.85 -0.77 -2.66 115.31 120.67 1upf h LEU 121 Ca 0.10 -0.57 -0.06 0.00 0.84 0.00 0.00 57.88 58.19 1upf h LEU 121 Cb 0.33 -0.23 -0.01 0.00 0.37 0.00 0.00 40.66 41.13 1upf h LEU 121 CO 0.01 1.21 -0.28 0.03 -0.34 0.00 0.00 178.44 179.07 1upf h ARG 122 N 0.40 0.00 -0.65 1.25 3.08 -0.24 0.40 114.38 118.62 1upf h ARG 122 Ca -0.00 0.00 -0.07 0.00 0.07 0.00 0.00 59.98 59.97 1upf h ARG 122 Cb 1.11 0.00 -0.03 0.00 0.08 0.00 0.00 29.97 31.13 1upf h ARG 122 CO 0.11 0.28 0.12 0.00 -1.07 0.00 0.00 179.97 179.41 1upf h ALA 123 N 1.72 0.97 0.00 0.04 0.00 -0.20 -3.18 119.26 118.62 1upf h ALA 123 Ca -0.00 -0.26 -0.26 0.00 0.00 0.00 0.00 54.91 54.38 1upf h ALA 123 Cb 0.58 -0.25 -0.05 0.00 0.00 0.00 0.00 17.79 18.07 1upf h ALA 123 CO 0.04 0.65 -1.77 1.33 0.00 0.00 0.00 179.25 179.50 1upf n VAL 124 N -4.22 1.41 -3.95 0.00 0.24 -0.93 -4.69 118.33 106.19 1upf n VAL 124 Ca 0.04 -0.77 -0.32 0.00 -2.04 0.00 0.00 64.34 61.25 1upf n VAL 124 Cb 0.28 -0.82 -0.14 0.00 -1.47 0.00 0.00 33.84 31.69 1upf n VAL 124 CO 0.00 0.00 0.00 0.00 -2.14 0.00 0.00 176.83 174.69 1upf s ARG 126 N 0.52 4.19 0.00 0.00 3.00 -1.23 -2.79 118.95 122.63 1upf s ARG 126 Ca 0.13 2.44 0.00 0.00 0.00 0.00 0.00 55.73 58.29 1upf s ARG 126 Cb -0.22 -3.10 0.00 0.00 0.00 0.00 0.00 34.95 31.64 1upf s ARG 126 CO -0.05 -0.58 0.00 0.41 0.00 0.00 0.00 175.30 175.08 1upf n GLY 127 N 2.93 0.32 3.56 -3.53 0.00 -1.26 -4.96 105.19 102.24 1upf n GLY 127 Ca 0.11 0.00 -0.54 0.00 0.00 0.00 0.00 46.02 45.59 1upf n GLY 127 CO 0.00 0.00 0.00 1.55 0.00 0.00 0.00 173.32 174.87 1upf n VAL 128 N -2.12 0.10 -1.85 1.61 3.14 -1.12 -4.87 118.33 113.22 1upf n VAL 128 Ca 0.00 -0.03 -0.40 0.00 -2.96 0.00 0.00 64.34 60.95 1upf n VAL 128 Cb 0.10 -0.57 0.00 0.00 -1.06 0.00 0.00 33.84 32.32 1upf n VAL 128 CO 0.00 0.00 0.00 -0.13 -6.46 0.00 0.00 176.83 170.24 1upf s ARG 129 N 0.25 3.95 -0.16 1.45 0.52 -1.26 -4.84 118.95 118.85 1upf s ARG 129 Ca 0.85 2.45 0.01 0.00 -0.52 0.00 0.00 55.73 58.52 1upf s ARG 129 Cb -1.04 -2.83 0.02 0.00 0.52 0.00 0.00 34.95 31.62 1upf s ARG 129 CO 0.50 -0.62 -0.19 0.42 0.02 0.00 0.00 175.30 175.43 1upf s ILE 130 N -1.17 1.94 0.08 1.52 -1.09 -1.26 -0.86 121.20 120.36 1upf s ILE 130 Ca 0.56 -0.88 -0.00 0.00 -2.23 0.00 0.00 60.65 58.10 1upf s ILE 130 Cb -0.44 -1.75 -0.04 0.00 -1.58 0.00 0.00 42.46 38.65 1upf s ILE 130 CO 0.58 0.52 0.24 -0.83 -1.23 0.00 0.00 174.94 174.23 1upf s GLY 131 N 1.16 2.14 -0.03 6.18 0.00 0.22 -4.84 107.32 112.16 1upf s GLY 131 Ca 0.01 -0.82 0.04 0.00 0.00 0.00 0.00 44.72 43.94 1upf s GLY 131 CO -0.09 -0.80 -0.13 0.54 0.00 0.00 0.00 173.10 172.63 1upf s LYS 132 N -2.62 1.24 -0.14 2.90 3.01 -0.80 -0.92 119.74 122.42 1upf s LYS 132 Ca 0.36 -0.45 -0.01 0.00 -1.01 0.00 0.00 55.97 54.86 1upf s LYS 132 Cb -0.13 -1.14 0.04 0.00 -1.01 0.00 0.00 37.83 35.60 1upf s LYS 132 CO 0.28 0.21 -0.01 0.42 0.51 0.00 0.00 175.35 176.75 1upf s ILE 133 N -0.01 0.71 -0.40 2.17 1.01 -0.80 -1.00 121.20 122.87 1upf s ILE 133 Ca -0.01 -0.33 -0.15 0.00 0.00 0.00 0.00 60.65 60.16 1upf s ILE 133 Cb -0.08 -0.95 0.01 0.00 0.01 0.00 0.00 42.46 41.45 1upf s ILE 133 CO 0.01 0.10 0.32 -0.22 0.00 0.00 0.00 174.94 175.15 1upf s LEU 134 N 1.81 4.97 0.05 2.97 2.96 0.64 -0.48 118.68 131.60 1upf s LEU 134 Ca 0.02 -0.78 0.05 0.00 -0.22 0.00 0.00 54.13 53.21 1upf s LEU 134 Cb -0.14 -2.21 -0.04 0.00 0.50 0.00 0.00 46.19 44.30 1upf s LEU 134 CO -0.07 -0.44 -0.10 -0.63 -1.32 0.00 0.00 176.35 173.79 1upf s ILE 135 N 1.78 3.38 -0.13 6.68 1.09 -1.26 -1.19 121.20 131.55 1upf s ILE 135 Ca 0.07 -1.03 -0.11 0.00 -1.10 0.00 0.00 60.65 58.47 1upf s ILE 135 Cb -0.18 -2.50 0.03 0.00 -1.06 0.00 0.00 42.46 38.75 1upf s ILE 135 CO 0.11 0.28 0.33 -1.58 -0.10 0.00 0.00 174.94 173.98 1upf s GLN 136 N -1.71 0.38 0.09 2.79 0.74 -0.94 -4.93 119.66 116.09 1upf s GLN 136 Ca 0.18 0.48 -0.11 0.00 0.05 0.00 0.00 55.36 55.96 1upf s GLN 136 Cb -0.11 0.17 -0.06 0.00 1.10 0.00 0.00 33.01 34.11 1upf s GLN 136 CO 0.09 -0.05 0.44 -0.98 -0.55 0.00 0.00 175.29 174.24 1upf s ARG 137 N 0.26 3.83 0.27 1.67 1.70 -1.26 -1.01 118.95 124.41 1upf s ARG 137 Ca -0.01 0.27 -0.30 0.00 -0.47 0.00 0.00 55.73 55.22 1upf s ARG 137 Cb -0.03 -2.99 -0.13 0.00 -0.57 0.00 0.00 34.95 31.24 1upf s ARG 137 CO -0.00 0.54 1.47 -3.47 -1.08 0.00 0.00 175.30 172.76 1upf n ASP 138 N 0.91 3.22 -0.32 -2.89 -0.08 0.14 -4.79 116.55 112.74 1upf n ASP 138 Ca -0.07 1.15 0.19 0.00 -1.51 0.00 0.00 54.79 54.55 1upf n ASP 138 Cb 0.52 -1.50 0.40 0.00 2.34 0.00 0.00 41.12 42.87 1upf n ASP 138 CO 0.00 0.00 0.00 -0.08 0.12 0.00 0.00 177.20 177.24 1upf h GLU 139 N 4.26 0.30 0.00 -0.67 4.57 -1.95 0.67 114.58 121.76 1upf h GLU 139 Ca -0.46 -0.02 -0.11 0.00 -1.18 0.00 0.00 59.36 57.59 1upf h GLU 139 Cb 1.26 -0.07 -0.02 0.00 -0.16 0.00 0.00 28.75 29.76 1upf h GLU 139 CO 0.76 0.20 -1.23 2.41 -1.18 0.00 0.00 179.01 179.97 1upf n THR 140 N -5.10 1.39 0.33 0.32 -1.04 -1.26 -4.63 114.28 104.29 1upf n THR 140 Ca 0.27 0.04 0.15 0.00 -2.04 0.00 0.00 64.05 62.48 1upf n THR 140 Cb 0.84 -2.09 0.62 0.00 -1.82 0.00 0.00 70.33 67.88 1upf n THR 140 CO 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 175.07 174.43 1upf h THR 141 N -0.81 0.00 0.00 12.58 1.03 -1.96 -3.46 112.91 120.28 1upf h THR 141 Ca -0.17 -0.37 0.00 0.00 -0.01 0.00 0.00 66.41 65.86 1upf h THR 141 Cb 1.01 1.25 0.00 0.00 -1.07 0.00 0.00 68.15 69.35 1upf h THR 141 CO -0.10 0.00 0.00 0.00 -0.01 0.00 0.00 175.52 175.41 1upf n ALA 142 N -1.95 0.00 -2.74 0.00 0.00 0.23 -4.93 120.51 111.12 1upf n ALA 142 Ca 0.01 0.00 -0.31 0.00 0.00 0.00 0.00 53.44 53.14 1upf n ALA 142 Cb 0.26 -0.65 -0.04 0.00 0.00 0.00 0.00 19.45 19.02 1upf n ALA 142 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 177.50 175.67 1upf s GLU 143 N -0.80 3.56 -0.13 0.00 4.04 -1.26 -4.52 118.70 119.59 1upf s GLU 143 Ca 0.00 -0.20 -0.29 0.00 0.04 0.00 0.00 54.97 54.51 1upf s GLU 143 Cb 0.00 -2.89 -0.02 0.00 0.02 0.00 0.00 34.13 31.24 1upf s GLU 143 CO 0.00 0.49 1.24 -2.14 -1.84 0.00 0.00 175.26 173.01 1upf s PRO 144 N -2.69 4.27 0.24 -4.83 0.02 -1.26 0.25 135.00 130.99 1upf s PRO 144 Ca 0.39 1.66 0.10 0.00 0.02 0.00 0.00 61.00 63.17 1upf s PRO 144 Cb -0.12 -3.70 -0.04 0.00 0.02 0.00 0.00 34.50 30.66 1upf s PRO 144 CO 0.26 -0.63 -0.08 0.15 -0.33 0.00 0.00 177.00 176.38 1upf s LYS 145 N 3.09 2.09 -0.22 5.54 -0.14 -0.18 -4.95 119.74 124.98 1upf s LYS 145 Ca 0.55 -1.43 -0.15 0.00 -1.36 0.00 0.00 55.97 53.58 1upf s LYS 145 Cb -0.23 -2.09 -0.04 0.00 -1.68 0.00 0.00 37.83 33.80 1upf s LYS 145 CO 0.17 0.38 0.38 -1.17 -0.76 0.00 0.00 175.35 174.35 1upf s LEU 146 N -3.33 4.13 -0.08 3.17 2.96 -1.26 -2.21 118.68 122.06 1upf s LEU 146 Ca 0.29 0.45 0.11 0.00 -0.22 0.00 0.00 54.13 54.75 1upf s LEU 146 Cb -0.07 -2.47 -0.16 0.00 0.50 0.00 0.00 46.19 43.99 1upf s LEU 146 CO 0.17 -0.09 0.12 2.30 -1.32 0.00 0.00 176.35 177.53 1upf n ILE 147 N 4.48 0.52 -3.63 6.68 -6.64 -0.33 -4.98 119.36 115.46 1upf n ILE 147 Ca -0.09 -0.42 -0.13 0.00 -1.77 0.00 0.00 62.75 60.34 1upf n ILE 147 Cb 0.51 -0.38 -0.07 0.00 -1.44 0.00 0.00 39.64 38.26 1upf n ILE 147 CO 0.00 0.00 0.00 -0.47 -1.77 0.00 0.00 176.55 174.31 1upf s TYR 148 N -2.48 -0.80 -0.05 4.28 5.04 -1.07 -5.01 117.35 117.27 1upf s TYR 148 Ca -0.05 1.91 -0.18 0.00 -2.44 0.00 0.00 57.07 56.30 1upf s TYR 148 Cb 0.05 0.31 0.04 0.00 0.35 0.00 0.00 41.96 42.70 1upf s TYR 148 CO 0.49 -0.39 0.41 -1.83 -1.34 0.00 0.00 175.55 172.89 1upf s GLU 149 N 0.48 0.73 -0.29 4.97 4.04 -1.26 -0.26 118.70 127.11 1upf s GLU 149 Ca -0.01 0.03 0.03 0.00 0.04 0.00 0.00 54.97 55.07 1upf s GLU 149 Cb -0.05 0.33 0.18 0.00 0.02 0.00 0.00 34.13 34.61 1upf s GLU 149 CO -0.01 -0.20 0.49 0.21 -1.84 0.00 0.00 175.26 173.91 1upf s LYS 150 N -1.05 0.48 0.38 -4.83 2.47 -0.17 -5.01 119.74 112.00 1upf s LYS 150 Ca -0.11 0.36 0.06 0.00 -1.56 0.00 0.00 55.97 54.72 1upf s LYS 150 Cb -0.04 -0.05 -0.07 0.00 -1.46 0.00 0.00 37.83 36.21 1upf s LYS 150 CO 0.05 -1.00 0.03 -0.51 0.16 0.00 0.00 175.35 174.08 1upf s LEU 151 N 2.67 2.63 0.27 5.43 1.43 -1.26 -1.90 118.68 127.96 1upf s LEU 151 Ca 0.11 -1.37 -0.29 0.00 -1.03 0.00 0.00 54.13 51.54 1upf s LEU 151 Cb -0.12 -0.72 -0.10 0.00 0.03 0.00 0.00 46.19 45.29 1upf s LEU 151 CO -0.27 -0.50 1.21 -2.84 0.23 0.00 0.00 176.35 174.18 1upf s PRO 152 N -3.77 4.49 0.49 1.29 0.02 -1.26 -4.92 135.00 131.34 1upf s PRO 152 Ca 0.36 1.99 0.20 0.00 0.02 0.00 0.00 61.00 63.57 1upf s PRO 152 Cb 0.09 -3.15 1.26 0.00 0.02 0.00 0.00 34.50 32.72 1upf s PRO 152 CO 0.17 -0.03 2.00 0.00 -0.33 0.00 0.00 177.00 178.81 1upf h ALA 153 N 4.06 2.29 -0.42 -1.55 0.00 -2.03 -2.35 119.26 119.26 1upf h ALA 153 Ca -0.47 -0.01 -0.19 0.00 0.00 0.00 0.00 54.91 54.24 1upf h ALA 153 Cb 1.22 -0.01 -0.11 0.00 0.00 0.00 0.00 17.79 18.89 1upf h ALA 153 CO 0.69 -0.42 0.03 -0.40 0.00 0.00 0.00 179.25 179.14 1upf n ASP 154 N -4.43 2.94 0.27 0.00 5.75 -1.26 -4.61 116.55 115.21 1upf n ASP 154 Ca 0.09 -3.60 0.17 0.00 -0.01 0.00 0.00 54.79 51.44 1upf n ASP 154 Cb 0.48 -0.65 0.84 0.00 -1.03 0.00 0.00 41.12 40.77 1upf n ASP 154 CO 0.00 0.00 0.00 -0.29 -0.11 0.00 0.00 177.20 176.80 1upf h ILE 155 N 1.20 0.14 -0.30 2.12 2.10 -1.81 0.45 117.51 121.41 1upf h ILE 155 Ca 0.23 0.00 0.05 0.00 1.08 0.00 0.00 64.86 66.22 1upf h ILE 155 Cb 1.78 0.71 -0.05 0.00 -1.09 0.00 0.00 36.82 38.17 1upf h ILE 155 CO 0.45 0.00 -0.00 -0.09 -1.08 0.00 0.00 178.15 177.43 1upf h ARG 156 N 0.00 0.08 -0.86 2.19 9.65 -1.82 -1.04 114.38 122.58 1upf h ARG 156 Ca 0.05 -0.00 -0.01 0.00 -1.10 0.00 0.00 59.98 58.92 1upf h ARG 156 Cb 0.68 -0.02 -0.01 0.00 -1.39 0.00 0.00 29.97 29.23 1upf h ARG 156 CO -0.00 0.05 0.01 0.39 2.80 0.00 0.00 179.97 183.23 1upf n GLU 157 N -5.17 2.35 -4.58 0.20 4.71 0.16 -4.47 120.64 113.84 1upf n GLU 157 Ca -0.00 -1.13 -0.26 0.00 -0.01 0.00 0.00 57.16 55.75 1upf n GLU 157 Cb 0.15 -1.76 -0.11 0.00 -1.01 0.00 0.00 31.44 28.72 1upf n GLU 157 CO 0.00 0.00 0.00 1.03 0.09 0.00 0.00 177.13 178.25 1upf s ARG 158 N -1.61 1.88 -0.13 3.49 0.52 -0.40 -4.81 118.95 117.90 1upf s ARG 158 Ca 0.20 -2.06 -0.17 0.00 -0.52 0.00 0.00 55.73 53.18 1upf s ARG 158 Cb 0.15 -1.47 -0.04 0.00 0.52 0.00 0.00 34.95 34.11 1upf s ARG 158 CO 0.06 -0.07 0.43 -1.58 0.02 0.00 0.00 175.30 174.16 1upf s TRP 159 N -2.84 3.49 -0.15 -0.53 0.52 -0.17 -4.73 118.94 114.53 1upf s TRP 159 Ca 0.35 0.81 -0.02 0.00 0.02 0.00 0.00 56.10 57.26 1upf s TRP 159 Cb 0.09 -2.51 -0.02 0.00 -1.15 0.00 0.00 33.47 29.89 1upf s TRP 159 CO 0.17 0.16 -0.08 0.08 0.02 0.00 0.00 176.95 177.31 1upf s VAL 160 N 0.66 3.48 -0.39 4.03 1.01 -0.61 -1.59 120.40 126.99 1upf s VAL 160 Ca 0.23 -0.51 -0.14 0.00 0.00 0.00 0.00 61.98 61.56 1upf s VAL 160 Cb -0.15 -2.50 0.01 0.00 0.00 0.00 0.00 36.38 33.74 1upf s VAL 160 CO 0.09 0.51 0.29 -0.32 0.00 0.00 0.00 175.10 175.66 1upf s MET 161 N 0.39 3.17 -0.18 2.72 1.75 -0.58 -0.15 119.30 126.41 1upf s MET 161 Ca -0.07 -0.86 -0.16 0.00 -1.25 0.00 0.00 55.69 53.35 1upf s MET 161 Cb -0.15 -3.92 -0.04 0.00 2.84 0.00 0.00 34.83 33.56 1upf s MET 161 CO 0.04 -0.65 0.40 -1.17 -0.65 0.00 0.00 175.02 173.00 1upf s LEU 162 N 1.73 4.18 -0.23 4.11 2.96 -0.24 -0.18 118.68 131.00 1upf s LEU 162 Ca 0.06 0.56 -0.02 0.00 -0.22 0.00 0.00 54.13 54.51 1upf s LEU 162 Cb -0.18 -2.53 0.02 0.00 0.50 0.00 0.00 46.19 43.99 1upf s LEU 162 CO 0.10 -0.05 -0.07 -0.76 -1.32 0.00 0.00 176.35 174.26 1upf s LEU 163 N 1.13 3.01 -0.27 -0.68 1.43 0.30 -0.81 118.68 122.80 1upf s LEU 163 Ca 0.20 -0.71 -0.05 0.00 -1.03 0.00 0.00 54.13 52.54 1upf s LEU 163 Cb -0.15 -1.67 0.14 0.00 0.03 0.00 0.00 46.19 44.54 1upf s LEU 163 CO 0.08 -0.09 0.53 -0.62 0.23 0.00 0.00 176.35 176.48 1upf s ASP 164 N 1.37 -0.74 0.41 2.29 2.15 -1.12 -1.04 116.67 120.00 1upf s ASP 164 Ca 0.02 0.93 0.14 0.00 0.43 0.00 0.00 52.55 54.08 1upf s ASP 164 Cb -0.16 1.81 0.89 0.00 -0.30 0.00 0.00 42.92 45.16 1upf s ASP 164 CO -0.05 -0.25 1.91 1.55 -0.17 0.00 0.00 175.17 178.16 1upf h PRO 165 N 8.08 0.00 -6.52 4.34 0.13 -1.83 -3.39 132.00 132.81 1upf h PRO 165 Ca -0.20 0.00 -0.68 0.00 -0.87 0.00 0.00 66.00 64.25 1upf h PRO 165 Cb 1.13 0.00 -0.20 0.00 0.13 0.00 0.00 31.00 32.06 1upf h PRO 165 CO 0.19 0.27 -0.78 -1.64 -0.23 0.00 0.00 178.00 175.82 1upf s MET 166 N -4.38 2.16 -0.30 0.86 -1.94 -1.26 -0.58 119.30 113.86 1upf s MET 166 Ca -0.03 -0.95 -0.02 0.00 -1.71 0.00 0.00 55.69 52.98 1upf s MET 166 Cb 0.15 -2.26 0.10 0.00 2.01 0.00 0.00 34.83 34.83 1upf s MET 166 CO 0.70 0.54 0.11 0.00 -0.01 0.00 0.00 175.02 176.36 1upf n ALA 168 N 4.99 0.09 0.60 0.00 0.00 -1.26 -0.58 120.51 124.35 1upf n ALA 168 Ca -0.04 -0.01 0.12 0.00 0.00 0.00 0.00 53.44 53.52 1upf n ALA 168 Cb 0.42 0.00 0.27 0.00 0.00 0.00 0.00 19.45 20.14 1upf n ALA 168 CO 0.00 0.00 0.00 -2.37 0.00 0.00 0.00 177.50 175.13 1upf n THR 169 N -1.53 0.46 -1.00 0.00 5.66 -1.26 -1.69 114.28 114.92 1upf n THR 169 Ca 0.00 -0.28 -0.00 0.00 -3.05 0.00 0.00 64.05 60.72 1upf n THR 169 Cb 0.00 -0.32 -0.00 0.00 -1.55 0.00 0.00 70.33 68.46 1upf n THR 169 CO 0.00 0.00 0.00 0.00 -3.05 0.00 0.00 175.07 172.02 1upf n ALA 170 N -1.81 -0.00 -0.13 1.79 0.00 -1.26 -4.66 120.51 114.44 1upf n ALA 170 Ca 0.04 0.00 -0.06 0.00 0.00 0.00 0.00 53.44 53.42 1upf n ALA 170 Cb 0.44 -1.09 0.02 0.00 0.00 0.00 0.00 19.45 18.81 1upf n ALA 170 CO 0.00 0.00 0.00 0.78 0.00 0.00 0.00 177.50 178.28 1upf h GLY 171 N 0.00 0.58 1.26 0.00 0.00 -1.95 -1.31 103.07 101.65 1upf h GLY 171 Ca -0.00 -0.16 -0.17 0.00 0.00 0.00 0.00 47.33 47.00 1upf h GLY 171 CO 0.00 0.13 -1.22 1.48 0.00 0.00 0.00 176.54 176.93 1upf h SER 172 N 0.46 0.00 0.73 0.19 4.64 -2.00 -3.09 113.55 114.48 1upf h SER 172 Ca 0.17 0.00 -0.10 0.00 -0.47 0.00 0.00 61.79 61.39 1upf h SER 172 Cb 0.05 0.00 -0.01 0.00 -0.31 0.00 0.00 62.40 62.13 1upf h SER 172 CO -0.10 0.63 -0.47 1.62 -0.87 0.00 0.00 176.83 177.63 1upf h VAL 173 N 0.00 1.12 -0.60 0.95 3.04 -1.94 -1.03 116.25 117.79 1upf h VAL 173 Ca -0.13 -1.74 -0.03 0.00 -1.01 0.00 0.00 66.70 63.79 1upf h VAL 173 Cb 1.59 2.00 -0.03 0.00 -2.01 0.00 0.00 31.29 32.85 1upf h VAL 173 CO 0.06 0.46 0.27 0.00 -1.01 0.00 0.00 177.57 177.35 1upf h LYS 175 N 0.83 0.88 -0.60 0.00 1.63 -1.39 -1.30 116.57 116.62 1upf h LYS 175 Ca 0.20 -0.23 -0.08 0.00 -0.85 0.00 0.00 60.65 59.70 1upf h LYS 175 Cb 0.16 -0.11 -0.02 0.00 -0.60 0.00 0.00 32.23 31.66 1upf h LYS 175 CO -0.02 0.85 0.06 0.00 -3.45 0.00 0.00 179.45 176.89 1upf h ALA 176 N 1.22 0.96 -0.36 5.00 0.00 0.07 -2.60 119.26 123.55 1upf h ALA 176 Ca 0.16 -0.28 -0.05 0.00 0.00 0.00 0.00 54.91 54.75 1upf h ALA 176 Cb 0.43 -0.23 -0.02 0.00 0.00 0.00 0.00 17.79 17.97 1upf h ALA 176 CO 0.01 0.64 0.03 0.82 0.00 0.00 0.00 179.25 180.76 1upf h ILE 177 N 0.94 1.19 -0.21 0.00 2.04 -0.10 -2.57 117.51 118.81 1upf h ILE 177 Ca 0.18 -0.74 -0.01 0.00 1.00 0.00 0.00 64.86 65.29 1upf h ILE 177 Cb 0.46 0.88 -0.01 0.00 -0.74 0.00 0.00 36.82 37.42 1upf h ILE 177 CO 0.02 0.26 0.08 -0.08 0.00 0.00 0.00 178.15 178.43 1upf h GLU 178 N 0.54 0.31 -0.43 2.37 4.81 -0.89 0.84 114.58 122.12 1upf h GLU 178 Ca 0.12 -0.06 -0.10 0.00 -0.13 0.00 0.00 59.36 59.19 1upf h GLU 178 Cb 0.29 -0.05 -0.02 0.00 0.63 0.00 0.00 28.75 29.61 1upf h GLU 178 CO 0.01 0.37 -0.13 -0.39 -0.73 0.00 0.00 179.01 178.14 1upf h VAL 179 N 0.19 1.26 -0.77 0.32 -1.51 -1.37 -1.31 116.25 113.06 1upf h VAL 179 Ca 0.07 -1.20 -0.05 0.00 -1.23 0.00 0.00 66.70 64.29 1upf h VAL 179 Cb 0.18 1.07 -0.03 0.00 -2.13 0.00 0.00 31.29 30.37 1upf h VAL 179 CO -0.01 0.41 0.27 -0.07 -1.23 0.00 0.00 177.57 176.94 1upf h LEU 180 N 0.71 1.09 -1.52 4.19 -0.00 -1.17 -0.65 115.31 117.95 1upf h LEU 180 Ca 0.12 -0.19 -0.05 0.00 -0.00 0.00 0.00 57.88 57.75 1upf h LEU 180 Cb 0.61 -0.28 -0.01 0.00 -0.00 0.00 0.00 40.66 40.98 1upf h LEU 180 CO 0.04 0.99 -0.25 -0.07 -0.00 0.00 0.00 178.44 179.15 1upf h LEU 181 N 1.13 0.00 -0.85 1.67 3.38 -0.09 -1.99 115.31 118.56 1upf h LEU 181 Ca 0.25 0.00 -0.11 0.00 0.09 0.00 0.00 57.88 58.11 1upf h LEU 181 Cb 0.27 0.00 -0.02 0.00 0.09 0.00 0.00 40.66 41.00 1upf h LEU 181 CO -0.01 0.25 -0.52 0.03 0.09 0.00 0.00 178.44 178.28 1upf h ARG 182 N 0.00 0.00 0.00 1.13 3.08 -0.07 -1.52 114.38 117.00 1upf h ARG 182 Ca -0.00 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.05 1upf h ARG 182 Cb 0.48 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.53 1upf h ARG 182 CO 0.03 0.52 0.00 1.28 -1.07 0.00 0.00 179.97 180.73 1upf n LEU 183 N -3.72 0.00 0.00 3.04 7.99 -0.42 -4.90 117.00 118.99 1upf n LEU 183 Ca -0.01 0.44 0.00 0.00 -0.01 0.00 0.00 56.01 56.43 1upf n LEU 183 Cb 0.56 -0.44 0.00 0.00 -0.11 0.00 0.00 43.42 43.43 1upf n LEU 183 CO 0.40 -0.05 0.00 0.61 -1.51 0.00 0.00 177.39 176.84 1upf n GLY 184 N 1.09 0.94 3.77 -0.72 0.00 -0.57 -4.62 105.19 105.08 1upf n GLY 184 Ca 0.08 -0.07 -0.38 0.00 0.00 0.00 0.00 46.02 45.65 1upf n GLY 184 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1upf s VAL 185 N -2.00 3.68 0.23 1.61 1.01 -0.79 -4.68 120.40 119.46 1upf s VAL 185 Ca 0.00 1.46 -0.30 0.00 0.00 0.00 0.00 61.98 63.14 1upf s VAL 185 Cb 0.00 -3.84 -0.09 0.00 0.00 0.00 0.00 36.38 32.46 1upf s VAL 185 CO 0.00 0.18 1.05 -0.54 0.00 0.00 0.00 175.10 175.78 1upf s LYS 186 N -2.00 4.69 0.24 2.72 3.01 -1.26 -4.50 119.74 122.64 1upf s LYS 186 Ca 0.51 1.67 -0.07 0.00 -1.01 0.00 0.00 55.97 57.08 1upf s LYS 186 Cb -0.26 -3.25 0.23 0.00 -1.01 0.00 0.00 37.83 33.54 1upf s LYS 186 CO 0.33 0.26 1.89 1.49 0.51 0.00 0.00 175.35 179.82 1upf h GLU 187 N 4.38 1.26 -0.01 1.68 4.81 -1.95 -0.44 114.58 124.31 1upf h GLU 187 Ca -0.45 -0.11 0.00 0.00 -0.13 0.00 0.00 59.36 58.67 1upf h GLU 187 Cb 1.21 -0.27 0.00 0.00 0.63 0.00 0.00 28.75 30.32 1upf h GLU 187 CO 0.69 0.88 0.00 -0.85 -0.73 0.00 0.00 179.01 179.00 1upf n GLU 188 N -4.38 1.08 -0.16 1.92 0.00 -1.21 -2.20 120.64 115.70 1upf n GLU 188 Ca 0.10 -0.12 0.09 0.00 0.00 0.00 0.00 57.16 57.23 1upf n GLU 188 Cb 0.05 -1.43 0.17 0.00 0.00 0.00 0.00 31.44 30.23 1upf n GLU 188 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.13 177.67 1upf n ARG 189 N -0.79 2.22 -3.44 3.44 5.12 -0.18 -4.89 116.66 118.13 1upf n ARG 189 Ca 0.20 -2.01 -0.38 0.00 -1.93 0.00 0.00 57.85 53.73 1upf n ARG 189 Cb 0.13 -1.38 -0.09 0.00 -1.16 0.00 0.00 32.46 29.96 1upf n ARG 189 CO 0.00 0.00 0.00 0.42 -1.93 0.00 0.00 177.63 176.12 1upf s ILE 190 N -1.19 5.22 -0.33 0.55 1.01 -0.93 -1.57 121.20 123.96 1upf s ILE 190 Ca 0.29 0.54 -0.07 0.00 0.00 0.00 0.00 60.65 61.41 1upf s ILE 190 Cb 0.17 -3.67 0.03 0.00 0.01 0.00 0.00 42.46 39.00 1upf s ILE 190 CO 0.23 0.22 0.11 -0.63 0.00 0.00 0.00 174.94 174.88 1upf s ILE 191 N 1.64 3.99 -0.52 2.92 1.01 0.79 -2.64 121.20 128.39 1upf s ILE 191 Ca 0.15 -0.93 -0.22 0.00 0.00 0.00 0.00 60.65 59.64 1upf s ILE 191 Cb -0.15 -3.18 0.04 0.00 0.01 0.00 0.00 42.46 39.18 1upf s ILE 191 CO 0.08 -0.10 0.82 0.12 0.00 0.00 0.00 174.94 175.86 1upf s PHE 192 N 1.46 2.91 -0.27 3.97 5.36 0.14 -1.08 117.98 130.47 1upf s PHE 192 Ca 0.00 -0.12 -0.20 0.00 -0.96 0.00 0.00 56.93 55.65 1upf s PHE 192 Cb -0.19 -3.83 -0.02 0.00 -0.34 0.00 0.00 43.02 38.65 1upf s PHE 192 CO 0.03 -1.19 0.63 0.54 -1.46 0.00 0.00 175.22 173.78 1upf s VAL 193 N 3.44 4.96 0.03 3.12 0.11 0.01 -1.59 120.40 130.49 1upf s VAL 193 Ca 0.26 1.04 0.01 0.00 -2.93 0.00 0.00 61.98 60.36 1upf s VAL 193 Cb -0.14 -3.96 -0.02 0.00 -1.53 0.00 0.00 36.38 30.72 1upf s VAL 193 CO 0.18 -0.04 -0.05 0.21 -3.33 0.00 0.00 175.10 172.07 1upf s ASN 194 N 1.53 0.54 -0.19 3.54 3.84 -0.47 -2.78 114.94 120.96 1upf s ASN 194 Ca 0.26 -0.53 -0.18 0.00 0.21 0.00 0.00 52.86 52.62 1upf s ASN 194 Cb -0.15 0.07 -0.14 0.00 -0.55 0.00 0.00 41.25 40.48 1upf s ASN 194 CO 0.10 -0.26 0.10 0.40 -2.79 0.00 0.00 177.10 174.65 1upf h ILE 195 N 4.56 0.64 -3.47 -5.21 2.04 -1.51 -2.95 117.51 111.60 1upf h ILE 195 Ca -0.34 -1.81 -0.42 0.00 1.00 0.00 0.00 64.86 63.29 1upf h ILE 195 Cb 1.21 1.53 -0.34 0.00 -0.74 0.00 0.00 36.82 38.48 1upf h ILE 195 CO 0.41 0.22 -0.78 -0.22 0.00 0.00 0.00 178.15 177.78 1upf s LEU 196 N -8.00 1.41 0.11 1.44 0.20 0.26 -1.24 118.68 112.85 1upf s LEU 196 Ca -0.24 -0.15 0.03 0.00 0.69 0.00 0.00 54.13 54.46 1upf s LEU 196 Cb 0.04 -0.50 -0.04 0.00 -0.43 0.00 0.00 46.19 45.27 1upf s LEU 196 CO 0.47 -0.03 -0.09 0.00 -0.29 0.00 0.00 176.35 176.40 1upf s ALA 197 N 0.83 1.15 0.02 5.97 0.00 -0.80 0.25 121.76 129.17 1upf s ALA 197 Ca -0.12 -1.30 0.02 0.00 0.00 0.00 0.00 51.96 50.57 1upf s ALA 197 Cb -0.14 0.07 -0.04 0.00 0.00 0.00 0.00 23.12 23.01 1upf s ALA 197 CO 0.01 -0.10 -0.00 0.00 0.00 0.00 0.00 175.76 175.66 1upf s ALA 198 N -2.95 3.28 0.29 0.00 0.00 0.26 0.10 121.76 122.73 1upf s ALA 198 Ca 0.10 -0.98 0.02 0.00 0.00 0.00 0.00 51.96 51.10 1upf s ALA 198 Cb 0.00 -1.31 0.61 0.00 0.00 0.00 0.00 23.12 22.43 1upf s ALA 198 CO -0.01 0.66 1.80 -1.35 0.00 0.00 0.00 175.76 176.86 1upf h PRO 199 N 4.18 0.83 -0.46 0.00 0.11 -1.85 0.18 132.00 135.00 1upf h PRO 199 Ca -0.49 -0.05 -0.03 0.00 0.11 0.00 0.00 66.00 65.54 1upf h PRO 199 Cb 1.17 -0.19 -0.02 0.00 0.11 0.00 0.00 31.00 32.07 1upf h PRO 199 CO 0.58 0.55 0.14 0.37 -0.21 0.00 0.00 178.00 179.43 1upf h GLN 200 N 0.86 0.67 0.12 1.05 4.15 -1.94 -0.17 115.11 119.85 1upf h GLN 200 Ca 0.52 -0.11 -0.01 0.00 0.77 0.00 0.00 58.65 59.82 1upf h GLN 200 Cb 0.65 -0.12 0.00 0.00 0.21 0.00 0.00 27.48 28.23 1upf h GLN 200 CO -0.32 0.59 -0.06 0.78 -1.93 0.00 0.00 178.83 177.90 1upf h GLY 201 N 0.85 -0.16 -0.04 2.39 0.00 0.22 -1.39 103.07 104.94 1upf h GLY 201 Ca 0.15 0.06 0.05 0.00 0.00 0.00 0.00 47.33 47.59 1upf h GLY 201 CO -0.01 -0.06 -0.43 -2.22 0.00 0.00 0.00 176.54 173.83 1upf h ILE 202 N -0.33 0.14 -0.39 2.60 2.04 -0.59 -1.63 117.51 119.35 1upf h ILE 202 Ca -0.02 0.00 0.08 0.00 1.00 0.00 0.00 64.86 65.93 1upf h ILE 202 Cb 0.27 0.14 -0.09 0.00 -0.74 0.00 0.00 36.82 36.39 1upf h ILE 202 CO 0.03 0.00 -0.25 -0.33 0.00 0.00 0.00 178.15 177.60 1upf h GLU 203 N -0.47 -0.18 0.05 2.37 5.08 -0.85 -1.79 114.58 118.79 1upf h GLU 203 Ca 0.08 0.01 0.03 0.00 -1.00 0.00 0.00 59.36 58.48 1upf h GLU 203 Cb 0.62 0.04 -0.05 0.00 0.50 0.00 0.00 28.75 29.86 1upf h GLU 203 CO -0.42 -0.12 -0.36 -0.09 -1.00 0.00 0.00 179.01 177.01 1upf h ARG 204 N -0.19 -0.53 -0.40 2.33 2.43 -0.70 0.44 114.38 117.77 1upf h ARG 204 Ca 0.19 0.04 0.08 0.00 -0.81 0.00 0.00 59.98 59.48 1upf h ARG 204 Cb 0.48 0.12 -0.08 0.00 -0.42 0.00 0.00 29.97 30.07 1upf h ARG 204 CO -0.50 -0.35 -0.16 0.28 -1.51 0.00 0.00 179.97 177.73 1upf h VAL 205 N -0.55 0.48 0.00 0.20 2.07 -0.74 0.15 116.25 117.86 1upf h VAL 205 Ca 0.04 0.00 0.00 0.00 0.82 0.00 0.00 66.70 67.56 1upf h VAL 205 Cb 0.61 0.48 0.00 0.00 -1.52 0.00 0.00 31.29 30.86 1upf h VAL 205 CO -0.26 0.00 0.00 -0.26 0.02 0.00 0.00 177.57 177.07 1upf h PHE 206 N -0.08 0.00 -0.04 1.57 0.04 -1.10 0.52 116.94 117.85 1upf h PHE 206 Ca 0.20 0.00 -0.15 0.00 2.80 0.00 0.00 57.97 60.82 1upf h PHE 206 Cb 0.38 0.00 0.01 0.00 2.20 0.00 0.00 35.95 38.54 1upf h PHE 206 CO -0.41 0.00 -0.54 1.57 -0.60 0.00 0.00 178.31 178.33 1upf h LYS 207 N 0.00 0.44 0.08 1.51 2.10 0.15 -2.84 116.57 118.02 1upf h LYS 207 Ca 0.00 -0.42 -0.25 0.00 -2.00 0.00 0.00 60.65 57.98 1upf h LYS 207 Cb 0.48 0.11 -0.01 0.00 -0.90 0.00 0.00 32.23 31.91 1upf h LYS 207 CO 0.00 1.07 -1.15 0.93 -2.00 0.00 0.00 179.45 178.30 1upf h GLU 208 N -0.04 0.20 -2.16 0.07 5.08 -0.87 -3.41 114.58 113.46 1upf h GLU 208 Ca -0.06 -0.33 -0.57 0.00 -1.00 0.00 0.00 59.36 57.40 1upf h GLU 208 Cb 1.22 0.12 -0.39 0.00 0.50 0.00 0.00 28.75 30.21 1upf h GLU 208 CO 0.11 1.14 -1.05 0.66 -1.00 0.00 0.00 179.01 178.87 1upf n TYR 209 N -3.50 -0.61 0.19 4.33 4.01 0.18 -4.94 117.16 116.82 1upf n TYR 209 Ca -0.06 -3.45 0.18 0.00 -0.16 0.00 0.00 57.90 54.42 1upf n TYR 209 Cb 0.98 -0.08 0.82 0.00 -0.31 0.00 0.00 39.34 40.75 1upf n TYR 209 CO 0.00 0.00 0.00 -1.00 -0.46 0.00 0.00 176.86 175.40 1upf h PRO 210 N 4.72 0.00 -0.33 -0.72 0.13 -1.67 -2.94 132.00 131.19 1upf h PRO 210 Ca 0.16 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.29 1upf h PRO 210 Cb 0.89 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.02 1upf h PRO 210 CO 0.42 0.00 0.00 1.63 -0.23 0.00 0.00 178.00 179.82 1upf n LYS 211 N -3.63 1.66 -3.22 0.86 4.76 -1.26 -4.92 118.16 112.40 1upf n LYS 211 Ca 0.03 -0.90 -0.20 0.00 -2.87 0.00 0.00 58.31 54.37 1upf n LYS 211 Cb 0.42 -1.26 0.00 0.00 -1.84 0.00 0.00 35.03 32.35 1upf n LYS 211 CO 0.00 0.00 0.00 0.14 -1.37 0.00 0.00 177.40 176.17 1upf s VAL 212 N -1.66 3.76 0.11 -0.18 -7.23 -1.11 -3.35 120.40 110.74 1upf s VAL 212 Ca 0.17 -0.87 0.07 0.00 -1.81 0.00 0.00 61.98 59.54 1upf s VAL 212 Cb 0.09 -3.32 -0.04 0.00 0.56 0.00 0.00 36.38 33.67 1upf s VAL 212 CO 0.10 -0.15 -0.09 -0.13 -0.31 0.00 0.00 175.10 174.52 1upf s ARG 213 N -4.33 2.16 -0.02 4.82 0.52 -1.08 -4.80 118.95 116.22 1upf s ARG 213 Ca 0.48 -1.01 0.00 0.00 -0.52 0.00 0.00 55.73 54.68 1upf s ARG 213 Cb -0.10 -2.32 0.03 0.00 0.52 0.00 0.00 34.95 33.08 1upf s ARG 213 CO 0.33 0.51 0.02 1.41 0.02 0.00 0.00 175.30 177.60 1upf s MET 214 N -2.24 0.02 -0.15 3.54 -2.45 -0.34 0.28 119.30 117.97 1upf s MET 214 Ca 0.22 0.17 0.01 0.00 -1.25 0.00 0.00 55.69 54.84 1upf s MET 214 Cb -0.11 -0.29 -0.00 0.00 1.25 0.00 0.00 34.83 35.68 1upf s MET 214 CO 0.14 -0.16 -0.17 0.08 1.05 0.00 0.00 175.02 175.96 1upf s VAL 215 N 1.06 2.55 0.12 10.11 1.01 -0.62 -0.93 120.40 133.70 1upf s VAL 215 Ca -0.09 -0.81 0.03 0.00 0.00 0.00 0.00 61.98 61.11 1upf s VAL 215 Cb -0.13 -2.06 -0.04 0.00 0.00 0.00 0.00 36.38 34.15 1upf s VAL 215 CO -0.03 0.52 -0.09 0.28 0.00 0.00 0.00 175.10 175.79 1upf s THR 216 N 0.74 0.93 -0.08 3.92 -1.32 0.41 -1.37 115.64 118.87 1upf s THR 216 Ca -0.07 -1.92 0.21 0.00 -1.21 0.00 0.00 61.69 58.70 1upf s THR 216 Cb -0.16 -1.68 -0.30 0.00 -1.51 0.00 0.00 72.50 68.86 1upf s THR 216 CO 0.01 -0.76 0.40 0.00 -2.21 0.00 0.00 174.62 172.06 1upf n ALA 217 N 0.02 2.43 -3.38 11.08 0.00 -0.92 0.43 120.51 130.16 1upf n ALA 217 Ca -0.12 -0.73 -0.15 0.00 0.00 0.00 0.00 53.44 52.44 1upf n ALA 217 Cb 0.60 -0.62 -0.06 0.00 0.00 0.00 0.00 19.45 19.38 1upf n ALA 217 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1upf s ALA 218 N -3.22 -1.44 -0.16 0.00 0.00 -0.38 -4.62 121.76 111.95 1upf s ALA 218 Ca -0.08 0.83 -0.00 0.00 0.00 0.00 0.00 51.96 52.71 1upf s ALA 218 Cb 0.12 0.22 0.04 0.00 0.00 0.00 0.00 23.12 23.49 1upf s ALA 218 CO 0.88 -0.43 -0.07 0.08 0.00 0.00 0.00 175.76 176.22 1upf s VAL 219 N -1.88 1.24 0.85 0.00 1.01 -1.26 -1.91 120.40 118.45 1upf s VAL 219 Ca -0.08 -0.64 -0.12 0.00 0.00 0.00 0.00 61.98 61.14 1upf s VAL 219 Cb -0.01 -1.34 0.13 0.00 0.00 0.00 0.00 36.38 35.16 1upf s VAL 219 CO 0.03 0.21 1.20 -1.81 0.00 0.00 0.00 175.10 174.73 1upf s ASP 220 N 1.59 3.96 0.05 3.32 1.11 0.11 -4.95 116.67 121.87 1upf s ASP 220 Ca 0.01 0.42 -0.22 0.00 0.18 0.00 0.00 52.55 52.95 1upf s ASP 220 Cb -0.15 -0.74 -0.14 0.00 1.07 0.00 0.00 42.92 42.96 1upf s ASP 220 CO -0.08 -2.20 1.44 0.16 1.18 0.00 0.00 175.17 175.67 1upf h ILE 221 N -1.18 1.28 -1.07 0.77 -0.00 -1.83 -3.38 117.51 112.09 1upf h ILE 221 Ca -0.44 -0.93 0.00 0.00 -0.00 0.00 0.00 64.86 63.49 1upf h ILE 221 Cb 1.28 1.64 0.00 0.00 -0.00 0.00 0.00 36.82 39.74 1upf h ILE 221 CO 0.51 0.27 0.00 0.00 -0.00 0.00 0.00 178.15 178.93 1upf s LEU 223 N 0.00 2.28 0.00 0.00 -0.00 -1.26 -0.83 118.68 118.88 1upf s LEU 223 Ca 0.00 -0.68 -0.09 0.00 -0.00 0.00 0.00 54.13 53.36 1upf s LEU 223 Cb 0.00 -1.00 0.12 0.00 -0.00 0.00 0.00 46.19 45.32 1upf s LEU 223 CO 0.00 0.11 0.74 -0.46 -0.00 0.00 0.00 176.35 176.74 1upf n ASN 224 N 1.16 0.12 -0.26 1.48 0.23 0.27 -4.78 115.26 113.47 1upf n ASN 224 Ca -0.19 -1.30 0.04 0.00 -0.53 0.00 0.00 54.58 52.59 1upf n ASN 224 Cb 0.53 -0.56 0.17 0.00 -2.08 0.00 0.00 39.78 37.84 1upf n ASN 224 CO 0.00 0.00 0.00 0.28 -0.93 0.00 0.00 177.26 176.61 1upf h SER 225 N -0.94 0.47 0.00 0.53 0.02 -2.01 0.94 113.55 112.56 1upf h SER 225 Ca -0.24 0.08 0.00 0.00 -0.84 0.00 0.00 61.79 60.78 1upf h SER 225 Cb 0.68 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.22 1upf h SER 225 CO 0.18 0.24 0.00 -1.14 -1.14 0.00 0.00 176.83 174.96 1upf n ARG 226 N -4.88 0.89 -1.55 3.45 0.00 -1.26 -4.85 116.66 108.46 1upf n ARG 226 Ca 0.13 0.00 -0.12 0.00 -0.00 0.00 0.00 57.85 57.86 1upf n ARG 226 Cb 0.34 -1.09 -0.04 0.00 0.00 0.00 0.00 32.46 31.66 1upf n ARG 226 CO 0.00 0.00 0.00 0.66 0.00 0.00 0.00 177.63 178.29 1upf n TYR 227 N -0.59 -0.13 -3.51 -0.14 4.02 0.33 -5.00 117.16 112.14 1upf n TYR 227 Ca 0.04 0.00 -0.38 0.00 -0.01 0.00 0.00 57.90 57.55 1upf n TYR 227 Cb 0.02 -2.36 -0.06 0.00 -0.02 0.00 0.00 39.34 36.92 1upf n TYR 227 CO 0.00 0.00 0.00 0.71 -1.01 0.00 0.00 176.86 176.56 1upf s TYR 228 N -2.49 3.72 0.34 -0.72 1.51 -1.25 -4.73 117.35 113.73 1upf s TYR 228 Ca 0.00 0.98 -0.26 0.00 -1.01 0.00 0.00 57.07 56.78 1upf s TYR 228 Cb 0.00 -2.28 -0.09 0.00 -0.11 0.00 0.00 41.96 39.48 1upf s TYR 228 CO 0.00 0.64 1.04 0.42 -1.11 0.00 0.00 175.55 176.55 1upf s ILE 229 N -1.09 3.73 -0.02 2.71 1.01 -1.26 0.95 121.20 127.22 1upf s ILE 229 Ca 0.24 1.49 -0.04 0.00 0.00 0.00 0.00 60.65 62.34 1upf s ILE 229 Cb -0.17 -3.85 0.00 0.00 0.01 0.00 0.00 42.46 38.45 1upf s ILE 229 CO 0.13 0.17 0.10 0.68 0.00 0.00 0.00 174.94 176.02 1upf s VAL 230 N -1.46 0.03 0.41 2.92 -7.23 -0.01 -3.16 120.40 111.91 1upf s VAL 230 Ca 0.51 -0.28 0.40 0.00 -1.81 0.00 0.00 61.98 60.81 1upf s VAL 230 Cb -0.25 -0.24 0.42 0.00 0.56 0.00 0.00 36.38 36.87 1upf s VAL 230 CO 0.32 -0.15 2.20 1.55 -0.31 0.00 0.00 175.10 178.70 1upf h PRO 231 N 5.41 0.00 0.00 4.82 0.13 -1.95 -2.84 132.00 137.57 1upf h PRO 231 Ca -0.27 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.86 1upf h PRO 231 Cb 1.20 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.33 1upf h PRO 231 CO 0.43 0.00 0.00 0.41 -0.23 0.00 0.00 178.00 178.61 1upf n GLY 232 N -0.61 0.90 0.00 1.56 0.00 -1.19 -4.80 105.19 101.05 1upf n GLY 232 Ca -0.01 -0.70 0.00 0.00 0.00 0.00 0.00 46.02 45.30 1upf n GLY 232 CO 0.00 0.00 0.00 1.39 0.00 0.00 0.00 173.32 174.71 1upf n ILE 233 N 0.00 0.00 0.00 -0.61 5.41 -1.26 -4.80 119.36 118.10 1upf n ILE 233 Ca 0.00 -0.01 0.00 0.00 1.00 0.00 0.00 62.75 63.74 1upf n ILE 233 Cb 0.00 0.22 0.00 0.00 -0.71 0.00 0.00 39.64 39.15 1upf n ILE 233 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 176.55 177.16 1upf n GLY 234 N 0.68 0.16 3.36 7.39 0.00 -1.26 -4.74 105.19 110.77 1upf n GLY 234 Ca 0.00 -1.84 -0.45 0.00 0.00 0.00 0.00 46.02 43.72 1upf n GLY 234 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 1upf s ASP 235 N -4.00 6.23 0.16 1.61 2.15 -1.26 -4.91 116.67 116.66 1upf s ASP 235 Ca 0.00 -1.62 -0.21 0.00 0.43 0.00 0.00 52.55 51.15 1upf s ASP 235 Cb 0.00 -2.27 0.07 0.00 -0.30 0.00 0.00 42.92 40.41 1upf s ASP 235 CO 0.00 -1.02 1.63 0.15 -0.17 0.00 0.00 175.17 175.77 1upf h PHE 236 N 9.02 -0.57 -0.89 -5.34 3.04 -1.99 0.11 116.94 120.33 1upf h PHE 236 Ca -0.26 0.04 0.07 0.00 3.98 0.00 0.00 57.97 61.80 1upf h PHE 236 Cb 1.09 0.30 -0.06 0.00 2.56 0.00 0.00 35.95 39.83 1upf h PHE 236 CO 0.83 -0.30 0.55 0.78 -2.02 0.00 0.00 178.31 178.15 1upf h GLY 237 N -0.18 1.35 1.36 2.40 0.00 -1.92 0.33 103.07 106.41 1upf h GLY 237 Ca 0.17 -0.39 -0.13 0.00 0.00 0.00 0.00 47.33 46.97 1upf h GLY 237 CO -0.44 0.26 -0.33 -0.55 0.00 0.00 0.00 176.54 175.48 1upf h ASP 238 N 0.99 0.75 0.35 0.19 3.32 -1.24 -1.21 116.42 119.56 1upf h ASP 238 Ca 0.39 -0.31 -0.25 0.00 0.02 0.00 0.00 57.03 56.89 1upf h ASP 238 Cb 0.21 -0.21 0.01 0.00 0.22 0.00 0.00 39.33 39.56 1upf h ASP 238 CO -0.19 1.01 -1.05 0.03 -1.72 0.00 0.00 179.24 177.33 1upf h ARG 239 N 0.60 0.43 -0.12 3.56 3.08 -0.58 -1.49 114.38 119.86 1upf h ARG 239 Ca 0.07 -0.52 -0.03 0.00 0.07 0.00 0.00 59.98 59.57 1upf h ARG 239 Cb 0.85 0.16 -0.00 0.00 0.08 0.00 0.00 29.97 31.06 1upf h ARG 239 CO 0.07 1.18 -0.03 -0.92 -1.07 0.00 0.00 179.97 179.20 1upf h TYR 240 N 0.21 0.27 0.00 3.04 3.20 -0.27 -3.32 116.97 120.10 1upf h TYR 240 Ca -0.11 -0.06 0.00 0.00 3.14 0.00 0.00 58.73 61.70 1upf h TYR 240 Cb 1.71 -0.07 0.00 0.00 1.54 0.00 0.00 36.73 39.92 1upf h TYR 240 CO 0.07 0.54 -0.43 1.19 -1.64 0.00 0.00 178.16 177.89 1upf n PHE 241 N -4.73 0.32 -1.97 -3.82 3.72 -0.47 -4.88 117.46 105.64 1upf n PHE 241 Ca -0.06 0.09 0.00 0.00 -0.05 0.00 0.00 57.45 57.43 1upf n PHE 241 Cb 0.25 -0.52 0.00 0.00 -0.94 0.00 0.00 39.48 38.27 1upf n PHE 241 CO 0.00 0.00 0.00 0.41 -0.05 0.00 0.00 176.76 177.12 1upf n GLY 242 N 1.41 0.74 1.40 1.37 0.00 -0.60 -4.97 105.19 104.55 1upf n GLY 242 Ca 0.05 -0.70 -0.06 0.00 0.00 0.00 0.00 46.02 45.31 1upf n GLY 242 CO 0.00 0.00 0.00 -1.30 0.00 0.00 0.00 173.32 172.02 1upf n THR 243 N -2.99 2.67 0.00 2.61 -2.24 -0.96 -5.05 114.28 108.32 1upf n THR 243 Ca 0.00 -2.32 0.00 0.00 -2.27 0.00 0.00 64.05 59.46 1upf n THR 243 Cb 0.44 -0.34 0.00 0.00 -2.10 0.00 0.00 70.33 68.33 1upf n THR 243 CO 0.00 0.00 0.00 0.23 -0.57 0.00 0.00 175.07 174.73