#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1u2p n LEU 5 N 0.00 4.19 -3.93 1.53 7.94 -1.03 -4.72 117.00 120.98 1u2p n LEU 5 Ca 0.00 1.22 -0.27 0.00 -1.11 0.00 0.00 56.01 55.84 1u2p n LEU 5 Cb 0.00 -1.55 -0.17 0.00 0.53 0.00 0.00 43.42 42.23 1u2p n LEU 5 CO 0.00 -0.17 -0.45 -2.28 -1.11 0.00 0.00 177.39 173.39 1u2p s HIS 6 N -1.11 1.61 -0.09 1.96 5.65 -1.26 0.39 115.29 122.44 1u2p s HIS 6 Ca 0.54 -0.83 0.04 0.00 0.25 0.00 0.00 55.06 55.06 1u2p s HIS 6 Cb -0.52 -1.30 -0.00 0.00 -1.18 0.00 0.00 32.58 29.57 1u2p s HIS 6 CO 0.63 -0.54 -0.23 0.08 -0.65 0.00 0.00 174.74 174.03 1u2p s VAL 7 N 1.67 2.21 -0.02 0.89 1.01 -0.40 -0.51 120.40 125.25 1u2p s VAL 7 Ca 0.05 -0.97 0.04 0.00 0.00 0.00 0.00 61.98 61.09 1u2p s VAL 7 Cb -0.13 -1.85 -0.01 0.00 0.00 0.00 0.00 36.38 34.40 1u2p s VAL 7 CO -0.09 0.56 -0.14 0.28 0.00 0.00 0.00 175.10 175.71 1u2p s THR 8 N 0.22 1.11 -0.07 3.92 -1.32 -0.79 -1.78 115.64 116.93 1u2p s THR 8 Ca -0.14 -0.58 -0.06 0.00 -1.21 0.00 0.00 61.69 59.69 1u2p s THR 8 Cb -0.17 -0.94 -0.04 0.00 -1.51 0.00 0.00 72.50 69.84 1u2p s THR 8 CO 0.07 0.32 0.18 -0.36 -2.21 0.00 0.00 174.62 172.62 1u2p s PHE 9 N -0.16 3.59 -0.06 9.09 0.40 -0.18 -0.36 117.98 130.31 1u2p s PHE 9 Ca 0.02 0.52 0.02 0.00 -0.60 0.00 0.00 56.93 56.89 1u2p s PHE 9 Cb -0.07 -1.94 0.01 0.00 0.51 0.00 0.00 43.02 41.53 1u2p s PHE 9 CO 0.00 0.70 -0.10 0.08 0.70 0.00 0.00 175.22 176.60 1u2p s VAL 10 N -1.13 0.99 0.00 -0.44 1.01 0.29 -1.17 120.40 119.94 1u2p s VAL 10 Ca 0.20 -0.40 0.00 0.00 0.00 0.00 0.00 61.98 61.78 1u2p s VAL 10 Cb -0.13 -0.92 0.00 0.00 0.00 0.00 0.00 36.38 35.34 1u2p s VAL 10 CO 0.09 0.32 0.00 0.00 0.00 0.00 0.00 175.10 175.51 1u2p h THR 12 N 0.15 0.93 0.00 0.00 2.02 -1.93 -0.66 112.91 113.41 1u2p h THR 12 Ca 0.00 -1.91 0.00 0.00 0.77 0.00 0.00 66.41 65.27 1u2p h THR 12 Cb 0.00 1.96 0.00 0.00 -1.74 0.00 0.00 68.15 68.37 1u2p h THR 12 CO 0.00 0.31 -0.99 0.61 0.37 0.00 0.00 175.52 175.82 1u2p n GLY 13 N 1.55 -1.09 2.78 2.16 0.00 -1.26 -1.39 105.19 107.95 1u2p n GLY 13 Ca -0.18 -0.51 -0.22 0.00 0.00 0.00 0.00 46.02 45.12 1u2p n GLY 13 CO 0.00 0.00 0.00 -2.01 0.00 0.00 0.00 173.32 171.31 1u2p n ASN 14 N -1.65 -5.95 0.00 1.61 4.05 -1.26 -4.61 115.26 107.44 1u2p n ASN 14 Ca 0.03 -0.17 0.00 0.00 0.45 0.00 0.00 54.58 54.89 1u2p n ASN 14 Cb 0.37 -4.87 0.00 0.00 1.23 0.00 0.00 39.78 36.51 1u2p n ASN 14 CO 0.00 0.00 0.00 2.30 -3.05 0.00 0.00 177.26 176.51 1u2p n ILE 15 N -4.28 0.00 0.00 -1.44 -5.35 -1.26 -4.51 119.36 102.51 1u2p n ILE 15 Ca -0.16 -0.21 0.00 0.00 -0.27 0.00 0.00 62.75 62.11 1u2p n ILE 15 Cb 0.65 0.73 0.00 0.00 -1.74 0.00 0.00 39.64 39.27 1u2p n ILE 15 CO 0.00 0.00 0.00 0.00 -1.76 0.00 0.00 176.55 174.79 1u2p h ARG 17 N 0.00 -0.97 -0.52 0.00 3.08 -1.94 -2.76 114.38 111.27 1u2p h ARG 17 Ca 0.00 0.07 -0.06 0.00 0.07 0.00 0.00 59.98 60.06 1u2p h ARG 17 Cb 0.00 0.22 -0.02 0.00 0.08 0.00 0.00 29.97 30.25 1u2p h ARG 17 CO 0.00 -0.64 0.09 0.66 -1.07 0.00 0.00 179.97 179.00 1u2p h SER 18 N -1.00 0.83 -0.04 7.04 4.64 -1.90 -2.39 113.55 120.73 1u2p h SER 18 Ca -0.08 -0.26 -0.06 0.00 -0.47 0.00 0.00 61.79 60.92 1u2p h SER 18 Cb 0.82 -0.22 -0.01 0.00 -0.31 0.00 0.00 62.40 62.68 1u2p h SER 18 CO 0.07 0.87 -0.14 1.55 -0.87 0.00 0.00 176.83 178.31 1u2p h PRO 19 N 0.75 0.35 -0.38 4.77 0.13 -1.82 -0.03 132.00 135.77 1u2p h PRO 19 Ca 0.16 -0.09 -0.01 0.00 -0.87 0.00 0.00 66.00 65.18 1u2p h PRO 19 Cb 0.40 -0.04 -0.02 0.00 0.13 0.00 0.00 31.00 31.47 1u2p h PRO 19 CO 0.01 0.50 0.19 0.52 -0.23 0.00 0.00 178.00 178.99 1u2p h MET 20 N 0.33 0.54 -0.70 0.86 2.86 -1.27 -0.87 114.93 116.68 1u2p h MET 20 Ca 0.06 -0.08 -0.07 0.00 -2.06 0.00 0.00 59.70 57.56 1u2p h MET 20 Cb 0.46 -0.10 -0.03 0.00 0.06 0.00 0.00 31.60 31.99 1u2p h MET 20 CO 0.03 0.48 0.16 0.00 1.06 0.00 0.00 176.91 178.64 1u2p h ALA 21 N 1.04 0.96 0.74 6.32 0.00 -1.05 -2.13 119.26 125.14 1u2p h ALA 21 Ca 0.13 -0.25 -0.04 0.00 0.00 0.00 0.00 54.91 54.75 1u2p h ALA 21 Cb 0.11 -0.27 0.01 0.00 0.00 0.00 0.00 17.79 17.64 1u2p h ALA 21 CO -0.02 0.67 -0.36 1.49 0.00 0.00 0.00 179.25 181.03 1u2p h GLU 22 N 1.06 -0.96 -0.90 0.00 4.81 -0.60 -0.89 114.58 117.11 1u2p h GLU 22 Ca 0.22 0.07 0.03 0.00 -0.13 0.00 0.00 59.36 59.54 1u2p h GLU 22 Cb 0.38 0.22 -0.05 0.00 0.63 0.00 0.00 28.75 29.93 1u2p h GLU 22 CO 0.00 -0.64 0.59 0.87 -0.73 0.00 0.00 179.01 179.10 1u2p h LYS 23 N -1.00 1.12 0.11 1.92 1.79 -1.15 -0.32 116.57 119.04 1u2p h LYS 23 Ca -0.10 -0.07 -0.01 0.00 -2.18 0.00 0.00 60.65 58.30 1u2p h LYS 23 Cb 0.76 -0.25 0.00 0.00 -1.58 0.00 0.00 32.23 31.16 1u2p h LYS 23 CO 0.17 0.74 -0.06 0.52 -1.08 0.00 0.00 179.45 179.74 1u2p h MET 24 N 1.15 -0.15 -0.57 3.15 2.86 -1.32 -1.59 114.93 118.47 1u2p h MET 24 Ca 0.35 0.01 -0.11 0.00 -2.06 0.00 0.00 59.70 57.90 1u2p h MET 24 Cb -0.03 0.03 -0.02 0.00 0.06 0.00 0.00 31.60 31.65 1u2p h MET 24 CO -0.11 0.01 -0.06 0.35 1.06 0.00 0.00 176.91 178.16 1u2p h PHE 25 N -0.28 1.16 -0.51 -0.22 3.57 -0.95 -1.78 116.94 117.93 1u2p h PHE 25 Ca -0.02 -0.22 -0.01 0.00 3.53 0.00 0.00 57.97 61.25 1u2p h PHE 25 Cb 0.23 -0.29 -0.02 0.00 2.79 0.00 0.00 35.95 38.65 1u2p h PHE 25 CO -0.03 1.05 0.29 0.00 -2.23 0.00 0.00 178.31 177.39 1u2p h ALA 26 N 0.97 0.66 -0.64 2.41 0.00 -1.03 -1.29 119.26 120.34 1u2p h ALA 26 Ca 0.16 -0.09 -0.09 0.00 0.00 0.00 0.00 54.91 54.89 1u2p h ALA 26 Cb 0.63 -0.21 -0.02 0.00 0.00 0.00 0.00 17.79 18.19 1u2p h ALA 26 CO 0.04 0.17 0.05 0.37 0.00 0.00 0.00 179.25 179.89 1u2p h GLN 27 N 0.69 1.10 -0.69 0.00 5.75 -1.17 -1.95 115.11 118.84 1u2p h GLN 27 Ca 0.18 -0.32 -0.03 0.00 -0.15 0.00 0.00 58.65 58.33 1u2p h GLN 27 Cb 0.04 -0.11 -0.03 0.00 1.07 0.00 0.00 27.48 28.44 1u2p h GLN 27 CO -0.03 1.04 0.30 1.96 -2.65 0.00 0.00 178.83 179.45 1u2p h GLN 28 N 1.01 0.99 -0.38 1.69 4.20 -1.00 -1.79 115.11 119.83 1u2p h GLN 28 Ca 0.19 -0.15 -0.11 0.00 0.06 0.00 0.00 58.65 58.64 1u2p h GLN 28 Cb 0.51 -0.18 -0.01 0.00 0.30 0.00 0.00 27.48 28.09 1u2p h GLN 28 CO 0.02 0.79 -0.20 -0.07 -0.67 0.00 0.00 178.83 178.70 1u2p h LEU 29 N 0.98 0.74 -0.74 1.46 3.38 -0.94 -2.61 115.31 117.58 1u2p h LEU 29 Ca 0.23 -0.26 -0.01 0.00 0.09 0.00 0.00 57.88 57.94 1u2p h LEU 29 Cb 0.15 -0.20 -0.03 0.00 0.09 0.00 0.00 40.66 40.66 1u2p h LEU 29 CO -0.03 0.94 0.41 0.03 0.09 0.00 0.00 178.44 179.88 1u2p h ARG 30 N 0.65 1.03 0.00 1.13 3.08 -0.64 -0.19 114.38 119.44 1u2p h ARG 30 Ca 0.10 -0.12 -0.02 0.00 0.07 0.00 0.00 59.98 60.00 1u2p h ARG 30 Cb 0.69 -0.20 -0.00 0.00 0.08 0.00 0.00 29.97 30.54 1u2p h ARG 30 CO 0.05 0.76 -0.12 0.45 -1.07 0.00 0.00 179.97 180.05 1u2p h HIS 31 N 1.02 0.00 -0.01 3.04 3.86 -1.10 -0.89 115.15 121.07 1u2p h HIS 31 Ca 0.26 0.00 0.00 0.00 -1.16 0.00 0.00 60.37 59.47 1u2p h HIS 31 Cb 0.03 0.00 0.00 0.00 1.06 0.00 0.00 27.41 28.50 1u2p h HIS 31 CO -0.00 0.12 -0.11 0.54 0.86 0.00 0.00 177.93 179.34 1u2p n ARG 32 N -4.37 0.90 -2.08 2.45 1.74 -0.57 -4.92 116.66 109.83 1u2p n ARG 32 Ca -0.03 -0.37 -0.07 0.00 -0.77 0.00 0.00 57.85 56.61 1u2p n ARG 32 Cb 0.19 -1.49 -0.00 0.00 -1.02 0.00 0.00 32.46 30.13 1u2p n ARG 32 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 1u2p n GLY 33 N 1.25 0.14 0.32 -0.13 0.00 -0.34 -4.92 105.19 101.50 1u2p n GLY 33 Ca 0.16 -0.61 0.04 0.00 0.00 0.00 0.00 46.02 45.61 1u2p n GLY 33 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 1u2p n LEU 34 N -0.96 2.59 0.25 0.99 4.77 -0.19 -4.74 117.00 119.71 1u2p n LEU 34 Ca -0.08 -2.31 0.09 0.00 -0.03 0.00 0.00 56.01 53.68 1u2p n LEU 34 Cb 0.54 -0.21 0.65 0.00 -2.33 0.00 0.00 43.42 42.07 1u2p n LEU 34 CO 0.09 0.63 0.99 1.23 -1.33 0.00 0.00 177.39 179.00 1u2p h GLY 35 N 0.86 0.00 1.48 -0.72 0.00 -1.84 -2.37 103.07 100.48 1u2p h GLY 35 Ca 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 47.33 47.31 1u2p h GLY 35 CO 0.03 0.00 -0.60 -0.55 0.00 0.00 0.00 176.54 175.42 1u2p h ASP 36 N 0.00 0.00 0.86 0.19 3.32 -1.94 -3.34 116.42 115.52 1u2p h ASP 36 Ca -0.00 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.05 1u2p h ASP 36 Cb 0.20 0.00 0.00 0.00 0.22 0.00 0.00 39.33 39.75 1u2p h ASP 36 CO 0.01 0.09 -0.73 0.00 -1.72 0.00 0.00 179.24 176.89 1u2p h ALA 37 N 1.91 0.54 -3.44 3.45 0.00 -1.78 -3.46 119.26 116.48 1u2p h ALA 37 Ca -0.01 0.00 -0.43 0.00 0.00 0.00 0.00 54.91 54.47 1u2p h ALA 37 Cb 1.08 0.00 -0.34 0.00 0.00 0.00 0.00 17.79 18.53 1u2p h ALA 37 CO 0.01 0.00 -0.78 0.08 0.00 0.00 0.00 179.25 178.56 1u2p s VAL 38 N -3.21 0.63 -0.19 0.00 1.01 -1.02 -2.48 120.40 115.14 1u2p s VAL 38 Ca 0.05 -0.17 -0.11 0.00 0.00 0.00 0.00 61.98 61.74 1u2p s VAL 38 Cb 0.13 -0.64 -0.05 0.00 0.00 0.00 0.00 36.38 35.82 1u2p s VAL 38 CO 0.74 0.25 0.19 -0.60 0.00 0.00 0.00 175.10 175.68 1u2p s ARG 39 N 0.93 4.20 -0.10 2.72 3.52 0.16 -4.79 118.95 125.59 1u2p s ARG 39 Ca -0.11 -0.11 0.03 0.00 -0.13 0.00 0.00 55.73 55.41 1u2p s ARG 39 Cb -0.14 -3.44 0.01 0.00 -1.56 0.00 0.00 34.95 29.81 1u2p s ARG 39 CO 0.00 0.24 -0.20 0.08 -0.81 0.00 0.00 175.30 174.61 1u2p s VAL 40 N 0.51 1.83 0.22 7.11 1.01 -1.26 -1.27 120.40 128.55 1u2p s VAL 40 Ca 0.11 -0.87 0.04 0.00 0.00 0.00 0.00 61.98 61.26 1u2p s VAL 40 Cb -0.12 -1.61 -0.02 0.00 0.00 0.00 0.00 36.38 34.63 1u2p s VAL 40 CO 0.01 0.51 0.20 0.35 0.00 0.00 0.00 175.10 176.16 1u2p n THR 41 N 3.77 0.00 -3.51 3.92 -2.24 -0.73 -5.01 114.28 110.47 1u2p n THR 41 Ca -0.20 -1.55 -0.13 0.00 -2.27 0.00 0.00 64.05 59.91 1u2p n THR 41 Cb 0.52 0.79 -0.04 0.00 -2.10 0.00 0.00 70.33 69.50 1u2p n THR 41 CO 0.00 0.00 0.00 -0.94 -0.57 0.00 0.00 175.07 173.56 1u2p s SER 42 N -2.51 -0.47 0.22 3.42 1.04 -1.26 -1.01 113.70 113.12 1u2p s SER 42 Ca 0.25 0.05 -0.18 0.00 0.48 0.00 0.00 55.95 56.54 1u2p s SER 42 Cb 0.01 0.54 0.03 0.00 0.10 0.00 0.00 66.02 66.70 1u2p s SER 42 CO 0.18 -0.85 0.58 0.00 0.98 0.00 0.00 173.24 174.13 1u2p s ALA 43 N -3.19 -1.00 0.16 5.32 0.00 -0.32 -4.67 121.76 118.07 1u2p s ALA 43 Ca -0.01 -0.25 0.09 0.00 0.00 0.00 0.00 51.96 51.78 1u2p s ALA 43 Cb -0.00 0.88 -0.04 0.00 0.00 0.00 0.00 23.12 23.96 1u2p s ALA 43 CO -0.08 -0.87 -0.11 0.20 0.00 0.00 0.00 175.76 174.90 1u2p s GLY 44 N -2.89 1.73 0.29 0.00 0.00 0.65 -2.55 107.32 104.55 1u2p s GLY 44 Ca 0.10 -1.43 0.10 0.00 0.00 0.00 0.00 44.72 43.49 1u2p s GLY 44 CO 0.00 -1.45 1.66 -0.91 0.00 0.00 0.00 173.10 172.41 1u2p h THR 45 N 2.91 1.39 -1.43 0.90 1.35 -0.79 0.34 112.91 117.58 1u2p h THR 45 Ca -0.47 -1.88 -0.47 0.00 -0.55 0.00 0.00 66.41 63.04 1u2p h THR 45 Cb 1.20 2.00 0.04 0.00 -1.73 0.00 0.00 68.15 69.66 1u2p h THR 45 CO 0.53 0.54 -0.06 -0.83 -0.25 0.00 0.00 175.52 175.45 1u2p s GLY 46 N -4.40 1.78 -0.09 5.82 0.00 -0.48 -4.72 107.32 105.23 1u2p s GLY 46 Ca -0.02 -1.88 0.13 0.00 0.00 0.00 0.00 44.72 42.95 1u2p s GLY 46 CO 0.76 -1.45 1.12 1.16 0.00 0.00 0.00 173.10 174.69 1u2p n ASN 47 N -2.35 1.34 0.00 1.64 0.23 -1.26 -4.46 115.26 110.40 1u2p n ASN 47 Ca 0.13 -2.77 0.13 0.00 -0.53 0.00 0.00 54.58 51.54 1u2p n ASN 47 Cb 0.61 -0.36 0.73 0.00 -2.08 0.00 0.00 39.78 38.68 1u2p n ASN 47 CO 0.00 0.00 0.00 1.87 -0.93 0.00 0.00 177.26 178.20 1u2p n TRP 48 N -0.66 0.00 -0.68 -2.53 -0.00 -1.26 -3.57 117.44 108.73 1u2p n TRP 48 Ca 0.10 0.00 0.00 0.00 -0.00 0.00 0.00 57.50 57.60 1u2p n TRP 48 Cb 0.75 -0.08 0.00 0.00 -0.00 0.00 0.00 31.31 31.98 1u2p n TRP 48 CO 0.00 0.00 0.00 0.72 -0.00 0.00 0.00 177.69 178.41 1u2p n HIS 49 N -1.08 0.00 -1.66 5.87 8.25 -1.26 -5.06 115.22 120.28 1u2p n HIS 49 Ca 0.17 -0.14 -0.58 0.00 -0.26 0.00 0.00 57.72 56.92 1u2p n HIS 49 Cb 0.12 -0.01 -0.08 0.00 1.12 0.00 0.00 29.99 31.14 1u2p n HIS 49 CO 0.00 0.00 0.00 0.28 0.64 0.00 0.00 176.34 177.26 1u2p n VAL 50 N -0.14 0.26 0.00 1.59 0.31 -1.23 -0.31 118.33 118.80 1u2p n VAL 50 Ca 0.00 -0.07 0.00 0.00 -0.01 0.00 0.00 64.34 64.26 1u2p n VAL 50 Cb 0.39 -1.18 0.00 0.00 -0.91 0.00 0.00 33.84 32.14 1u2p n VAL 50 CO 0.00 0.00 0.00 0.61 -1.32 0.00 0.00 176.83 176.12 1u2p n GLY 51 N 4.67 1.23 3.83 2.92 0.00 0.77 -4.96 105.19 113.66 1u2p n GLY 51 Ca 0.30 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 46.00 1u2p n GLY 51 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1u2p s SER 52 N -1.76 6.40 0.96 1.61 0.01 0.57 -4.57 113.70 116.93 1u2p s SER 52 Ca 0.00 1.65 -0.15 0.00 1.31 0.00 0.00 55.95 58.76 1u2p s SER 52 Cb 0.00 -2.52 0.18 0.00 0.21 0.00 0.00 66.02 63.89 1u2p s SER 52 CO 0.00 -0.74 1.24 0.00 0.41 0.00 0.00 173.24 174.15 1u2p s ALA 54 N -3.63 2.32 0.22 0.00 0.00 -1.26 -4.76 121.76 114.65 1u2p s ALA 54 Ca 0.70 0.49 -0.32 0.00 0.00 0.00 0.00 51.96 52.83 1u2p s ALA 54 Cb -0.07 -3.32 -0.13 0.00 0.00 0.00 0.00 23.12 19.59 1u2p s ALA 54 CO 0.53 -1.57 1.60 -3.47 0.00 0.00 0.00 175.76 172.85 1u2p n ASP 55 N -2.89 3.49 -0.38 0.00 -0.08 0.53 -4.76 116.55 112.45 1u2p n ASP 55 Ca 0.10 1.10 0.30 0.00 -1.51 0.00 0.00 54.79 54.78 1u2p n ASP 55 Cb 0.52 -1.51 0.58 0.00 2.34 0.00 0.00 41.12 43.05 1u2p n ASP 55 CO 0.00 0.00 0.00 -0.08 0.12 0.00 0.00 177.20 177.24 1u2p h GLU 56 N 5.69 0.21 0.00 -0.67 4.22 -1.91 0.59 114.58 122.73 1u2p h GLU 56 Ca -0.45 -0.01 -0.15 0.00 0.08 0.00 0.00 59.36 58.83 1u2p h GLU 56 Cb 1.23 -0.05 -0.02 0.00 0.50 0.00 0.00 28.75 30.41 1u2p h GLU 56 CO 0.87 0.14 -0.73 0.00 -2.18 0.00 0.00 179.01 177.11 1u2p h ARG 57 N 0.22 0.00 -0.18 1.92 -0.00 -1.96 -0.74 114.38 113.63 1u2p h ARG 57 Ca 0.73 0.00 -0.09 0.00 -0.50 0.00 0.00 59.98 60.12 1u2p h ARG 57 Cb 2.08 0.00 -0.00 0.00 0.00 0.00 0.00 29.97 32.05 1u2p h ARG 57 CO -0.41 0.73 -0.24 0.00 0.00 0.00 0.00 179.97 180.05 1u2p h ALA 58 N 1.27 0.28 -0.46 0.04 0.00 -0.18 -2.00 119.26 118.20 1u2p h ALA 58 Ca -0.01 -0.38 -0.06 0.00 0.00 0.00 0.00 54.91 54.47 1u2p h ALA 58 Cb 1.31 -0.05 -0.02 0.00 0.00 0.00 0.00 17.79 19.02 1u2p h ALA 58 CO 0.09 0.24 0.03 0.00 0.00 0.00 0.00 179.25 179.62 1u2p h ALA 59 N 0.61 1.19 -0.35 0.00 0.00 -1.17 -1.41 119.26 118.13 1u2p h ALA 59 Ca 0.02 -0.24 0.00 0.00 0.00 0.00 0.00 54.91 54.70 1u2p h ALA 59 Cb 0.80 -0.19 -0.02 0.00 0.00 0.00 0.00 17.79 18.38 1u2p h ALA 59 CO 0.06 0.54 0.23 0.78 0.00 0.00 0.00 179.25 180.86 1u2p h GLY 60 N 0.95 0.50 1.29 0.00 0.00 -0.91 0.05 103.07 104.94 1u2p h GLY 60 Ca 0.15 -0.18 -0.18 0.00 0.00 0.00 0.00 47.33 47.11 1u2p h GLY 60 CO 0.01 0.18 -0.56 -2.08 0.00 0.00 0.00 176.54 174.09 1u2p h VAL 61 N 0.48 1.29 -0.12 4.60 2.07 -1.17 -0.52 116.25 122.88 1u2p h VAL 61 Ca 0.13 -1.77 0.02 0.00 0.82 0.00 0.00 66.70 65.90 1u2p h VAL 61 Cb -0.05 1.70 -0.02 0.00 -1.52 0.00 0.00 31.29 31.40 1u2p h VAL 61 CO -0.03 0.57 -0.01 -0.07 0.02 0.00 0.00 177.57 178.04 1u2p h LEU 62 N 0.57 -0.07 -0.93 2.57 3.38 -1.03 -2.11 115.31 117.69 1u2p h LEU 62 Ca 0.01 0.03 -0.03 0.00 0.09 0.00 0.00 57.88 57.98 1u2p h LEU 62 Cb 1.14 0.06 -0.04 0.00 0.09 0.00 0.00 40.66 41.91 1u2p h LEU 62 CO 0.12 -0.02 0.42 -0.09 0.09 0.00 0.00 178.44 178.96 1u2p h ARG 63 N 0.02 1.19 0.00 1.13 2.43 -0.92 -0.13 114.38 118.10 1u2p h ARG 63 Ca 0.06 -0.16 0.00 0.00 -0.81 0.00 0.00 59.98 59.07 1u2p h ARG 63 Cb 0.07 -0.22 0.00 0.00 -0.42 0.00 0.00 29.97 29.40 1u2p h ARG 63 CO -0.11 0.90 0.00 0.00 -1.51 0.00 0.00 179.97 179.25 1u2p h ALA 64 N 1.28 1.00 -0.29 2.80 0.00 -0.45 -0.97 119.26 122.63 1u2p h ALA 64 Ca 0.29 0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.20 1u2p h ALA 64 Cb 0.08 0.00 0.00 0.00 0.00 0.00 0.00 17.79 17.87 1u2p h ALA 64 CO -0.04 0.00 0.00 0.72 0.00 0.00 0.00 179.25 179.93 1u2p n HIS 65 N -2.90 0.39 -0.85 0.00 8.25 -0.63 -4.99 115.22 114.49 1u2p n HIS 65 Ca -0.02 -0.48 0.00 0.00 -0.26 0.00 0.00 57.72 56.95 1u2p n HIS 65 Cb 0.09 -0.03 0.00 0.00 1.12 0.00 0.00 29.99 31.17 1u2p n HIS 65 CO 0.00 0.00 0.00 0.41 0.64 0.00 0.00 176.34 177.39 1u2p n GLY 66 N 0.39 0.56 3.93 -1.41 0.00 -0.37 -5.06 105.19 103.22 1u2p n GLY 66 Ca 0.10 -0.17 -0.27 0.00 0.00 0.00 0.00 46.02 45.68 1u2p n GLY 66 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 1u2p s TYR 67 N -2.00 3.48 0.78 1.61 1.51 -0.16 -4.97 117.35 117.60 1u2p s TYR 67 Ca 0.00 0.38 -0.12 0.00 -1.01 0.00 0.00 57.07 56.32 1u2p s TYR 67 Cb 0.00 -1.89 0.06 0.00 -0.11 0.00 0.00 41.96 40.02 1u2p s TYR 67 CO 0.00 0.30 1.13 -2.14 -1.11 0.00 0.00 175.55 173.73 1u2p s PRO 68 N -3.56 2.05 0.00 -1.71 0.02 -1.26 -3.76 135.00 126.78 1u2p s PRO 68 Ca 0.39 1.39 0.00 0.00 0.02 0.00 0.00 61.00 62.81 1u2p s PRO 68 Cb -0.11 -1.86 0.00 0.00 0.02 0.00 0.00 34.50 32.56 1u2p s PRO 68 CO 0.30 -1.83 0.00 0.25 -0.33 0.00 0.00 177.00 175.39 1u2p n THR 69 N -3.35 0.00 -1.66 0.99 -2.24 -1.26 -4.81 114.28 101.95 1u2p n THR 69 Ca 0.11 -0.26 -0.46 0.00 -2.27 0.00 0.00 64.05 61.16 1u2p n THR 69 Cb 0.52 0.87 -0.04 0.00 -2.10 0.00 0.00 70.33 69.58 1u2p n THR 69 CO 0.00 0.00 0.00 0.47 -0.57 0.00 0.00 175.07 174.97 1u2p n ASP 70 N -0.72 2.88 -3.55 3.42 8.00 -1.26 -4.68 116.55 120.65 1u2p n ASP 70 Ca 0.00 1.10 -0.15 0.00 0.71 0.00 0.00 54.79 56.44 1u2p n ASP 70 Cb 0.00 -1.40 -0.06 0.00 -0.02 0.00 0.00 41.12 39.64 1u2p n ASP 70 CO 0.00 0.00 0.00 -2.28 -0.39 0.00 0.00 177.20 174.53 1u2p s HIS 71 N 0.70 -0.59 -0.26 1.24 2.46 -1.26 -5.01 115.29 112.58 1u2p s HIS 71 Ca 0.78 1.07 -0.02 0.00 0.47 0.00 0.00 55.06 57.35 1u2p s HIS 71 Cb -0.70 0.41 0.08 0.00 -0.13 0.00 0.00 32.58 32.24 1u2p s HIS 71 CO 0.41 -0.51 0.07 0.50 -2.47 0.00 0.00 174.74 172.74 1u2p s ARG 72 N -1.00 0.64 0.44 2.88 3.52 -1.26 -4.15 118.95 120.02 1u2p s ARG 72 Ca -0.07 -0.72 -0.25 0.00 -0.13 0.00 0.00 55.73 54.56 1u2p s ARG 72 Cb -0.01 -1.94 -0.09 0.00 -1.56 0.00 0.00 34.95 31.35 1u2p s ARG 72 CO 0.07 -0.83 1.22 0.00 -0.81 0.00 0.00 175.30 174.94 1u2p n ALA 73 N 4.99 1.09 -2.84 6.12 0.00 0.89 -4.76 120.51 125.99 1u2p n ALA 73 Ca -0.06 0.24 -0.10 0.00 0.00 0.00 0.00 53.44 53.51 1u2p n ALA 73 Cb 0.44 -2.24 -0.08 0.00 0.00 0.00 0.00 19.45 17.58 1u2p n ALA 73 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1u2p s ALA 74 N -1.23 -0.42 0.21 0.00 0.00 -1.26 -0.16 121.76 118.89 1u2p s ALA 74 Ca 0.63 -0.27 -0.06 0.00 0.00 0.00 0.00 51.96 52.26 1u2p s ALA 74 Cb -0.50 0.33 -0.06 0.00 0.00 0.00 0.00 23.12 22.89 1u2p s ALA 74 CO 0.57 -0.41 0.48 -1.14 0.00 0.00 0.00 175.76 175.26 1u2p s GLN 75 N -2.82 3.68 0.03 0.00 0.74 -1.26 -0.26 119.66 119.78 1u2p s GLN 75 Ca -0.03 0.05 -0.35 0.00 0.05 0.00 0.00 55.36 55.08 1u2p s GLN 75 Cb 0.00 -2.73 -0.14 0.00 1.10 0.00 0.00 33.01 31.25 1u2p s GLN 75 CO -0.05 0.35 1.67 0.28 -0.55 0.00 0.00 175.29 176.99 1u2p n VAL 76 N -0.26 0.23 -3.66 1.34 0.31 0.12 -4.67 118.33 111.74 1u2p n VAL 76 Ca -0.01 -0.04 0.00 0.00 -0.01 0.00 0.00 64.34 64.28 1u2p n VAL 76 Cb 0.53 -1.54 0.00 0.00 -0.91 0.00 0.00 33.84 31.92 1u2p n VAL 76 CO 0.00 0.00 0.00 0.61 -1.32 0.00 0.00 176.83 176.12 1u2p n GLY 77 N 3.71 4.76 0.20 2.92 0.00 -1.26 -5.01 105.19 110.50 1u2p n GLY 77 Ca 0.20 -1.77 -0.02 0.00 0.00 0.00 0.00 46.02 44.42 1u2p n GLY 77 CO 0.00 0.00 0.00 -0.84 0.00 0.00 0.00 173.32 172.48 1u2p h THR 78 N 0.66 0.71 -0.55 2.61 2.02 -1.98 -1.23 112.91 115.15 1u2p h THR 78 Ca 0.00 -0.07 0.08 0.00 0.77 0.00 0.00 66.41 67.19 1u2p h THR 78 Cb 0.00 0.48 -0.06 0.00 -1.74 0.00 0.00 68.15 66.82 1u2p h THR 78 CO 0.00 0.04 0.19 -0.08 0.37 0.00 0.00 175.52 176.04 1u2p h GLU 79 N 0.21 0.36 -0.23 6.66 4.57 -1.97 -2.10 114.58 122.07 1u2p h GLU 79 Ca 0.25 -0.02 -0.16 0.00 -1.18 0.00 0.00 59.36 58.25 1u2p h GLU 79 Cb 0.34 -0.08 0.00 0.00 -0.16 0.00 0.00 28.75 28.85 1u2p h GLU 79 CO -0.34 0.23 -0.46 0.45 -1.18 0.00 0.00 179.01 177.71 1u2p h HIS 80 N 0.37 0.91 0.00 0.92 3.86 -1.83 -2.97 115.15 116.41 1u2p h HIS 80 Ca 0.27 -0.33 0.00 0.00 -1.16 0.00 0.00 60.37 59.15 1u2p h HIS 80 Cb 0.31 -0.17 0.00 0.00 1.06 0.00 0.00 27.41 28.61 1u2p h HIS 80 CO -0.17 1.12 0.00 1.28 0.86 0.00 0.00 177.93 181.02 1u2p n LEU 81 N -4.15 0.16 -1.30 2.43 4.77 -0.51 -1.70 117.00 116.70 1u2p n LEU 81 Ca -0.05 0.55 0.12 0.00 -0.03 0.00 0.00 56.01 56.59 1u2p n LEU 81 Cb 0.58 -0.53 0.29 0.00 -2.33 0.00 0.00 43.42 41.42 1u2p n LEU 81 CO 0.48 -0.40 0.75 0.00 -1.33 0.00 0.00 177.39 176.90 1u2p n ALA 82 N -1.57 2.39 -1.57 -1.18 0.00 -0.81 -4.97 120.51 112.80 1u2p n ALA 82 Ca 0.02 -1.20 -0.33 0.00 0.00 0.00 0.00 53.44 51.94 1u2p n ALA 82 Cb 0.14 -0.92 0.03 0.00 0.00 0.00 0.00 19.45 18.71 1u2p n ALA 82 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1u2p s ALA 83 N -1.17 2.58 0.19 0.00 0.00 -0.69 -4.93 121.76 117.75 1u2p s ALA 83 Ca 0.46 0.45 0.24 0.00 0.00 0.00 0.00 51.96 53.12 1u2p s ALA 83 Cb 0.25 -3.27 1.00 0.00 0.00 0.00 0.00 23.12 21.09 1u2p s ALA 83 CO 0.33 -1.10 1.86 -0.44 0.00 0.00 0.00 175.76 176.42 1u2p h ASP 84 N 0.13 0.00 -3.31 0.00 3.32 -1.14 -3.43 116.42 111.98 1u2p h ASP 84 Ca -0.47 0.00 -0.14 0.00 0.02 0.00 0.00 57.03 56.45 1u2p h ASP 84 Cb 1.23 0.00 -0.27 0.00 0.22 0.00 0.00 39.33 40.51 1u2p h ASP 84 CO 0.55 0.22 -0.34 -0.22 -1.72 0.00 0.00 179.24 177.73 1u2p s LEU 85 N -6.88 0.09 -0.29 1.55 2.96 -0.99 -4.82 118.68 110.30 1u2p s LEU 85 Ca -0.00 0.79 -0.06 0.00 -0.22 0.00 0.00 54.13 54.64 1u2p s LEU 85 Cb 0.11 1.20 0.01 0.00 0.50 0.00 0.00 46.19 48.00 1u2p s LEU 85 CO 0.63 -0.18 0.07 -0.76 -1.32 0.00 0.00 176.35 174.79 1u2p s LEU 86 N 1.25 3.79 -0.42 -0.68 2.01 0.47 -1.88 118.68 123.22 1u2p s LEU 86 Ca -0.09 -0.73 -0.16 0.00 0.01 0.00 0.00 54.13 53.16 1u2p s LEU 86 Cb -0.08 -1.86 0.02 0.00 0.01 0.00 0.00 46.19 44.28 1u2p s LEU 86 CO -0.11 -0.19 0.38 -0.69 1.01 0.00 0.00 176.35 176.76 1u2p s VAL 87 N 1.48 5.17 0.10 -1.59 1.01 0.52 -1.91 120.40 125.17 1u2p s VAL 87 Ca 0.02 -0.53 -0.27 0.00 0.00 0.00 0.00 61.98 61.20 1u2p s VAL 87 Cb -0.17 -4.00 -0.06 0.00 0.00 0.00 0.00 36.38 32.14 1u2p s VAL 87 CO 0.02 -0.39 0.86 0.00 0.00 0.00 0.00 175.10 175.58 1u2p s ALA 88 N 1.92 3.32 0.10 5.51 0.00 -0.29 -0.55 121.76 131.78 1u2p s ALA 88 Ca 0.09 0.43 -0.11 0.00 0.00 0.00 0.00 51.96 52.36 1u2p s ALA 88 Cb -0.18 -3.12 -0.17 0.00 0.00 0.00 0.00 23.12 19.65 1u2p s ALA 88 CO 0.12 0.06 1.25 -0.07 0.00 0.00 0.00 175.76 177.12 1u2p h LEU 89 N 5.40 0.83 -8.95 0.00 -0.00 -1.60 -0.12 115.31 110.87 1u2p h LEU 89 Ca -0.44 -0.63 -0.40 0.00 -0.00 0.00 0.00 57.88 56.42 1u2p h LEU 89 Cb 1.21 -0.25 -0.14 0.00 -0.00 0.00 0.00 40.66 41.47 1u2p h LEU 89 CO 0.71 1.43 -0.57 1.51 -0.00 0.00 0.00 178.44 181.51 1u2p s ASP 90 N -7.19 1.44 0.57 -0.43 1.47 -1.26 -1.97 116.67 109.29 1u2p s ASP 90 Ca -0.09 -1.51 0.30 0.00 1.18 0.00 0.00 52.55 52.44 1u2p s ASP 90 Cb 0.08 0.33 1.70 0.00 -0.34 0.00 0.00 42.92 44.69 1u2p s ASP 90 CO 0.90 -0.85 2.17 0.08 0.68 0.00 0.00 175.17 178.16 1u2p h ARG 91 N 2.26 0.00 -0.20 2.11 0.11 -1.91 -2.28 114.38 114.47 1u2p h ARG 91 Ca -0.35 0.00 -0.10 0.00 0.10 0.00 0.00 59.98 59.63 1u2p h ARG 91 Cb 1.25 0.00 -0.00 0.00 1.11 0.00 0.00 29.97 32.33 1u2p h ARG 91 CO 0.54 0.06 -0.28 -0.97 0.10 0.00 0.00 179.97 179.42 1u2p h ASN 92 N 0.00 0.59 -0.68 0.08 -0.00 -1.99 -2.08 115.58 111.50 1u2p h ASN 92 Ca -0.00 -0.51 -0.01 0.00 -0.00 0.00 0.00 56.30 55.78 1u2p h ASN 92 Cb 0.17 -0.17 -0.03 0.00 -0.00 0.00 0.00 38.32 38.29 1u2p h ASN 92 CO 0.01 0.99 0.39 0.45 -0.00 0.00 0.00 177.43 179.27 1u2p h HIS 93 N 0.22 0.91 -0.36 0.67 3.86 -1.79 -1.90 115.15 116.76 1u2p h HIS 93 Ca 0.02 -0.01 0.00 0.00 -1.16 0.00 0.00 60.37 59.22 1u2p h HIS 93 Cb 0.85 -0.29 -0.02 0.00 1.06 0.00 0.00 27.41 29.01 1u2p h HIS 93 CO 0.09 0.63 0.22 0.00 0.86 0.00 0.00 177.93 179.73 1u2p h ALA 94 N 1.20 0.46 -0.14 2.45 0.00 -1.36 -1.20 119.26 120.66 1u2p h ALA 94 Ca 0.24 -0.04 -0.09 0.00 0.00 0.00 0.00 54.91 55.02 1u2p h ALA 94 Cb 0.00 -0.14 -0.01 0.00 0.00 0.00 0.00 17.79 17.63 1u2p h ALA 94 CO -0.04 -0.06 -0.30 0.07 0.00 0.00 0.00 179.25 178.92 1u2p h ARG 95 N 0.47 0.26 -0.24 0.00 -0.00 -1.17 0.01 114.38 113.72 1u2p h ARG 95 Ca 0.13 -0.10 -0.06 0.00 -0.00 0.00 0.00 59.98 59.95 1u2p h ARG 95 Cb -0.02 -0.02 -0.01 0.00 -0.00 0.00 0.00 29.97 29.93 1u2p h ARG 95 CO -0.03 0.55 -0.09 -0.07 -0.00 0.00 0.00 179.97 180.33 1u2p h LEU 96 N 0.23 0.50 -0.90 0.08 3.38 -1.01 0.57 115.31 118.15 1u2p h LEU 96 Ca 0.03 -0.39 -0.08 0.00 0.09 0.00 0.00 57.88 57.53 1u2p h LEU 96 Cb 0.65 -0.14 -0.02 0.00 0.09 0.00 0.00 40.66 41.25 1u2p h LEU 96 CO 0.05 0.78 -0.07 -0.07 0.09 0.00 0.00 178.44 179.22 1u2p h LEU 97 N 0.21 0.71 0.06 1.67 3.38 -1.05 -1.16 115.31 119.12 1u2p h LEU 97 Ca 0.06 -0.19 -0.00 0.00 0.09 0.00 0.00 57.88 57.83 1u2p h LEU 97 Cb 0.58 -0.19 0.00 0.00 0.09 0.00 0.00 40.66 41.14 1u2p h LEU 97 CO 0.03 0.82 -0.03 -0.09 0.09 0.00 0.00 178.44 179.27 1u2p h ARG 98 N 0.67 -0.07 0.00 1.13 9.65 -0.85 -2.62 114.38 122.29 1u2p h ARG 98 Ca 0.12 0.00 0.00 0.00 -1.10 0.00 0.00 59.98 59.01 1u2p h ARG 98 Cb 0.52 0.02 0.00 0.00 -1.39 0.00 0.00 29.97 29.12 1u2p h ARG 98 CO 0.03 0.18 0.00 1.96 2.80 0.00 0.00 179.97 184.94 1u2p h GLN 99 N -0.32 0.00 0.00 0.20 4.20 -0.70 -1.19 115.11 117.31 1u2p h GLN 99 Ca -0.01 0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.70 1u2p h GLN 99 Cb 0.28 0.00 0.00 0.00 0.30 0.00 0.00 27.48 28.06 1u2p h GLN 99 CO 0.01 0.00 -0.11 -0.11 -0.67 0.00 0.00 178.83 177.95 1u2p n LEU 100 N -2.37 0.40 0.00 1.46 7.94 -0.46 -4.91 117.00 119.06 1u2p n LEU 100 Ca 0.00 0.45 0.00 0.00 -1.11 0.00 0.00 56.01 55.35 1u2p n LEU 100 Cb 0.15 -0.38 0.00 0.00 0.53 0.00 0.00 43.42 43.72 1u2p n LEU 100 CO 0.16 -0.05 0.00 0.61 -1.11 0.00 0.00 177.39 177.00 1u2p n GLY 101 N 1.42 0.92 3.68 -3.96 0.00 -0.45 -5.09 105.19 101.71 1u2p n GLY 101 Ca 0.06 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.66 1u2p n GLY 101 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1u2p s VAL 102 N -2.00 4.83 0.65 1.61 1.01 -1.04 -5.01 120.40 120.45 1u2p s VAL 102 Ca 0.00 1.85 -0.17 0.00 0.00 0.00 0.00 61.98 63.66 1u2p s VAL 102 Cb 0.00 -4.23 -0.01 0.00 0.00 0.00 0.00 36.38 32.14 1u2p s VAL 102 CO 0.00 0.02 1.24 -1.83 0.00 0.00 0.00 175.10 174.53 1u2p s GLU 103 N 2.05 2.59 0.30 2.72 1.03 -1.26 -4.40 118.70 121.74 1u2p s GLU 103 Ca 0.44 1.89 0.06 0.00 0.03 0.00 0.00 54.97 57.39 1u2p s GLU 103 Cb -0.17 -1.87 0.80 0.00 -0.80 0.00 0.00 34.13 32.08 1u2p s GLU 103 CO 0.15 -1.52 1.69 0.00 -1.33 0.00 0.00 175.26 174.25 1u2p h ALA 104 N 0.43 1.54 0.00 -0.84 0.00 -1.95 -1.11 119.26 117.33 1u2p h ALA 104 Ca -0.50 0.17 -0.00 0.00 0.00 0.00 0.00 54.91 54.58 1u2p h ALA 104 Cb 1.31 0.15 -0.00 0.00 0.00 0.00 0.00 17.79 19.25 1u2p h ALA 104 CO 0.53 -0.38 -0.01 0.00 0.00 0.00 0.00 179.25 179.39 1u2p h ALA 105 N 1.74 1.57 -0.20 0.00 0.00 -2.02 -2.01 119.26 118.34 1u2p h ALA 105 Ca 0.60 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 55.50 1u2p h ALA 105 Cb 1.18 -0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.96 1u2p h ALA 105 CO -0.55 0.01 0.00 0.54 0.00 0.00 0.00 179.25 179.26 1u2p n ARG 106 N -3.93 2.26 -4.00 0.00 1.74 -0.43 -4.77 116.66 107.53 1u2p n ARG 106 Ca -0.03 -1.87 -0.31 0.00 -0.77 0.00 0.00 57.85 54.87 1u2p n ARG 106 Cb 0.09 -1.48 -0.15 0.00 -1.02 0.00 0.00 32.46 29.90 1u2p n ARG 106 CO 0.00 0.00 0.00 0.08 -1.52 0.00 0.00 177.63 176.19 1u2p s VAL 107 N -1.75 1.88 -0.01 1.55 1.01 -0.76 -0.40 120.40 121.92 1u2p s VAL 107 Ca 0.34 -1.52 0.03 0.00 0.00 0.00 0.00 61.98 60.83 1u2p s VAL 107 Cb 0.21 -2.09 -0.01 0.00 0.00 0.00 0.00 36.38 34.49 1u2p s VAL 107 CO 0.31 -0.12 -0.09 -0.13 0.00 0.00 0.00 175.10 175.06 1u2p s ARG 108 N 1.22 0.80 0.22 2.72 0.52 -0.80 -4.89 118.95 118.74 1u2p s ARG 108 Ca -0.06 -0.34 -0.30 0.00 -0.52 0.00 0.00 55.73 54.52 1u2p s ARG 108 Cb -0.19 -0.77 -0.08 0.00 0.52 0.00 0.00 34.95 34.42 1u2p s ARG 108 CO -0.06 0.19 1.09 -1.64 0.02 0.00 0.00 175.30 174.90 1u2p s MET 109 N -0.16 4.63 0.20 3.54 -1.94 -1.26 -1.13 119.30 123.17 1u2p s MET 109 Ca 0.03 1.74 -0.16 0.00 -1.71 0.00 0.00 55.69 55.59 1u2p s MET 109 Cb -0.04 -3.24 0.20 0.00 2.01 0.00 0.00 34.83 33.75 1u2p s MET 109 CO -0.00 0.16 1.62 1.25 -0.01 0.00 0.00 175.02 178.03 1u2p h LEU 110 N 4.55 -0.72 0.00 -0.03 5.85 -1.28 -0.21 115.31 123.47 1u2p h LEU 110 Ca -0.45 0.19 0.00 0.00 0.84 0.00 0.00 57.88 58.46 1u2p h LEU 110 Cb 1.21 0.43 0.00 0.00 0.37 0.00 0.00 40.66 42.67 1u2p h LEU 110 CO 0.70 -0.23 0.00 0.54 -0.34 0.00 0.00 178.44 179.11 1u2p n ARG 111 N -5.43 0.05 0.09 1.25 1.74 -1.26 -1.13 116.66 111.97 1u2p n ARG 111 Ca 0.06 0.30 0.11 0.00 -0.77 0.00 0.00 57.85 57.55 1u2p n ARG 111 Cb 0.33 -1.50 0.45 0.00 -1.02 0.00 0.00 32.46 30.72 1u2p n ARG 111 CO 0.00 0.00 0.00 -1.13 -1.52 0.00 0.00 177.63 174.98 1u2p n SER 112 N -1.41 0.51 -0.09 0.55 3.41 -0.09 -2.15 113.62 114.34 1u2p n SER 112 Ca 0.03 0.60 0.12 0.00 -0.26 0.00 0.00 58.87 59.36 1u2p n SER 112 Cb 0.08 -0.72 0.21 0.00 -0.26 0.00 0.00 64.21 63.53 1u2p n SER 112 CO 0.00 0.00 0.00 0.49 -0.16 0.00 0.00 175.04 175.37 1u2p n PHE 113 N -2.03 0.00 -2.04 7.33 3.01 -0.28 -4.83 117.46 118.62 1u2p n PHE 113 Ca 0.03 0.00 -0.42 0.00 1.01 0.00 0.00 57.45 58.08 1u2p n PHE 113 Cb 0.27 -0.17 -0.03 0.00 -0.01 0.00 0.00 39.48 39.54 1u2p n PHE 113 CO 0.00 0.00 0.00 0.34 1.01 0.00 0.00 176.76 178.11 1u2p s ASP 114 N -2.84 6.70 0.56 4.37 3.68 -0.91 -2.43 116.67 125.79 1u2p s ASP 114 Ca 0.14 2.51 0.32 0.00 2.13 0.00 0.00 52.55 57.65 1u2p s ASP 114 Cb 0.18 -2.60 1.74 0.00 -1.45 0.00 0.00 42.92 40.79 1u2p s ASP 114 CO 0.67 -0.73 1.97 1.55 0.13 0.00 0.00 175.17 178.76 1u2p h PRO 115 N 6.47 0.00 -0.22 4.34 0.13 -1.86 0.61 132.00 141.47 1u2p h PRO 115 Ca -0.43 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.70 1u2p h PRO 115 Cb 1.21 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.34 1u2p h PRO 115 CO 0.87 0.00 0.00 0.54 -0.23 0.00 0.00 178.00 179.18 1u2p n ARG 116 N -2.73 2.23 -2.18 0.86 1.74 -1.26 -4.98 116.66 110.33 1u2p n ARG 116 Ca -0.02 -1.83 -0.39 0.00 -0.77 0.00 0.00 57.85 54.84 1u2p n ARG 116 Cb 0.19 -1.47 -0.01 0.00 -1.02 0.00 0.00 32.46 30.14 1u2p n ARG 116 CO 0.00 0.00 0.00 0.45 -1.52 0.00 0.00 177.63 176.56 1u2p s SER 117 N -1.68 6.39 0.24 0.55 0.15 0.20 -5.05 113.70 114.50 1u2p s SER 117 Ca 0.35 2.48 0.04 0.00 0.70 0.00 0.00 55.95 59.51 1u2p s SER 117 Cb 0.21 -2.62 0.04 0.00 -1.71 0.00 0.00 66.02 61.93 1u2p s SER 117 CO 0.30 -0.78 0.33 0.61 1.20 0.00 0.00 173.24 174.90 1u2p n GLY 118 N 0.65 1.99 0.33 9.45 0.00 -1.26 -4.96 105.19 111.39 1u2p n GLY 118 Ca 0.04 -2.17 0.15 0.00 0.00 0.00 0.00 46.02 44.04 1u2p n GLY 118 CO 0.00 0.00 0.00 -0.84 0.00 0.00 0.00 173.32 172.48 1u2p h THR 119 N 0.07 0.73 -3.54 2.61 2.02 -2.00 -3.36 112.91 109.44 1u2p h THR 119 Ca -0.11 0.00 -0.68 0.00 0.77 0.00 0.00 66.41 66.39 1u2p h THR 119 Cb 0.52 0.86 -0.17 0.00 -1.74 0.00 0.00 68.15 67.62 1u2p h THR 119 CO 0.16 0.00 -0.06 -2.28 0.37 0.00 0.00 175.52 173.71 1u2p s HIS 120 N -4.90 3.12 0.16 3.16 5.65 -1.26 -5.05 115.29 116.18 1u2p s HIS 120 Ca -0.05 -0.27 -0.30 0.00 0.25 0.00 0.00 55.06 54.69 1u2p s HIS 120 Cb 0.17 -3.11 -0.07 0.00 -1.18 0.00 0.00 32.58 28.39 1u2p s HIS 120 CO 0.65 -0.79 1.04 0.00 -0.65 0.00 0.00 174.74 174.99 1u2p s ALA 121 N 2.43 3.33 0.35 1.58 0.00 -1.26 -5.02 121.76 123.17 1u2p s ALA 121 Ca 0.16 0.72 -0.11 0.00 0.00 0.00 0.00 51.96 52.73 1u2p s ALA 121 Cb -0.16 -3.32 -0.07 0.00 0.00 0.00 0.00 23.12 19.57 1u2p s ALA 121 CO 0.16 -0.12 0.72 -0.51 0.00 0.00 0.00 175.76 176.00 1u2p s LEU 122 N -0.30 3.95 0.47 0.00 1.43 -1.26 -4.98 118.68 117.99 1u2p s LEU 122 Ca 0.48 1.11 -0.14 0.00 -1.03 0.00 0.00 54.13 54.55 1u2p s LEU 122 Cb -0.27 -3.95 -0.07 0.00 0.03 0.00 0.00 46.19 41.92 1u2p s LEU 122 CO 0.33 -0.29 0.90 -1.81 0.23 0.00 0.00 176.35 175.70 1u2p s ASP 123 N -2.84 6.59 -0.24 2.29 1.01 -1.26 -4.34 116.67 117.87 1u2p s ASP 123 Ca 0.51 1.39 -0.09 0.00 0.71 0.00 0.00 52.55 55.07 1u2p s ASP 123 Cb -0.10 -2.43 -0.04 0.00 1.01 0.00 0.00 42.92 41.35 1u2p s ASP 123 CO 0.26 -0.51 0.13 -0.69 0.21 0.00 0.00 175.17 174.58 1u2p s VAL 124 N -2.51 5.01 0.35 -1.27 1.01 -0.83 -5.02 120.40 117.14 1u2p s VAL 124 Ca 0.56 0.06 -0.26 0.00 0.00 0.00 0.00 61.98 62.33 1u2p s VAL 124 Cb -0.10 -3.34 -0.09 0.00 0.00 0.00 0.00 36.38 32.85 1u2p s VAL 124 CO 0.31 0.33 1.09 -1.61 0.00 0.00 0.00 175.10 175.23 1u2p s GLU 125 N 1.28 4.34 -0.08 2.72 0.41 -1.26 -4.62 118.70 121.49 1u2p s GLU 125 Ca 0.06 1.69 -0.30 0.00 -0.41 0.00 0.00 54.97 56.02 1u2p s GLU 125 Cb -0.14 -2.84 -0.03 0.00 -1.78 0.00 0.00 34.13 29.34 1u2p s GLU 125 CO 0.06 -0.03 1.27 0.34 -0.49 0.00 0.00 175.26 176.41 1u2p s ASP 126 N -1.20 6.97 0.00 -0.19 2.15 -1.26 -4.91 116.67 118.23 1u2p s ASP 126 Ca 0.52 1.84 0.26 0.00 0.43 0.00 0.00 52.55 55.61 1u2p s ASP 126 Cb -0.28 -2.55 0.74 0.00 -0.30 0.00 0.00 42.92 40.53 1u2p s ASP 126 CO 0.35 -0.67 1.56 -0.81 -0.17 0.00 0.00 175.17 175.43 1u2p n PRO 127 N 5.70 0.72 -0.34 4.34 -0.04 -1.26 -4.56 135.00 139.57 1u2p n PRO 127 Ca 0.12 -0.42 0.05 0.00 -0.04 0.00 0.00 63.50 63.21 1u2p n PRO 127 Cb 0.45 -1.49 0.12 0.00 -0.04 0.00 0.00 33.50 32.54 1u2p n PRO 127 CO 0.00 0.00 0.00 -0.92 -0.04 0.00 0.00 175.50 174.54 1u2p h TYR 128 N 1.02 -0.52 -0.37 0.54 3.20 -1.96 0.28 116.97 119.16 1u2p h TYR 128 Ca 0.00 0.09 0.00 0.00 3.14 0.00 0.00 58.73 61.96 1u2p h TYR 128 Cb 0.50 0.38 0.00 0.00 1.54 0.00 0.00 36.73 39.15 1u2p h TYR 128 CO 0.00 -0.40 0.00 0.66 -1.64 0.00 0.00 178.16 176.78 1u2p n TYR 129 N -5.59 1.13 -2.03 -3.82 4.02 -1.26 -4.89 117.16 104.71 1u2p n TYR 129 Ca 0.14 -0.41 0.00 0.00 -0.01 0.00 0.00 57.90 57.62 1u2p n TYR 129 Cb 0.47 -0.28 0.00 0.00 -0.02 0.00 0.00 39.34 39.50 1u2p n TYR 129 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 176.86 176.26 1u2p n GLY 130 N 0.54 3.47 2.84 2.72 0.00 0.98 -5.16 105.19 110.58 1u2p n GLY 130 Ca 0.16 -1.99 -0.23 0.00 0.00 0.00 0.00 46.02 43.96 1u2p n GLY 130 CO 0.00 0.00 0.00 2.09 0.00 0.00 0.00 173.32 175.41 1u2p n ASP 131 N 0.00 2.83 -0.17 1.61 5.75 -1.26 -4.96 116.55 120.34 1u2p n ASP 131 Ca 0.00 -2.62 0.15 0.00 -0.01 0.00 0.00 54.79 52.31 1u2p n ASP 131 Cb 0.00 0.17 0.49 0.00 -1.03 0.00 0.00 41.12 40.75 1u2p n ASP 131 CO 0.00 0.00 0.00 1.12 -0.11 0.00 0.00 177.20 178.21 1u2p h HIS 132 N 1.00 0.52 -0.97 2.11 2.07 -1.98 0.13 115.15 118.03 1u2p h HIS 132 Ca -0.30 0.01 0.04 0.00 -2.85 0.00 0.00 60.37 57.27 1u2p h HIS 132 Cb 0.98 -0.16 -0.06 0.00 2.57 0.00 0.00 27.41 30.74 1u2p h HIS 132 CO 0.00 0.20 0.63 1.03 -3.07 0.00 0.00 177.93 176.72 1u2p h SER 133 N 0.45 1.04 -0.09 3.10 0.87 -1.99 -0.64 113.55 116.28 1u2p h SER 133 Ca 0.38 -0.01 -0.10 0.00 -1.23 0.00 0.00 61.79 60.83 1u2p h SER 133 Cb 0.82 -0.23 -0.01 0.00 -0.44 0.00 0.00 62.40 62.54 1u2p h SER 133 CO -0.13 0.70 -0.25 0.44 -0.53 0.00 0.00 176.83 177.06 1u2p h ASP 134 N 1.19 0.54 0.06 6.23 3.32 -1.13 -1.38 116.42 125.26 1u2p h ASP 134 Ca 0.39 -0.19 -0.16 0.00 0.02 0.00 0.00 57.03 57.10 1u2p h ASP 134 Cb 0.06 -0.15 -0.01 0.00 0.22 0.00 0.00 39.33 39.45 1u2p h ASP 134 CO -0.13 0.78 -0.55 -0.26 -1.72 0.00 0.00 179.24 177.36 1u2p h PHE 135 N 0.47 0.65 -0.35 4.55 -1.00 -1.01 -1.12 116.94 119.13 1u2p h PHE 135 Ca 0.07 -0.23 -0.10 0.00 2.81 0.00 0.00 57.97 60.52 1u2p h PHE 135 Cb 0.69 -0.12 -0.02 0.00 3.61 0.00 0.00 35.95 40.11 1u2p h PHE 135 CO 0.02 0.95 -0.18 0.93 -1.61 0.00 0.00 178.31 178.43 1u2p h GLU 136 N 0.40 0.64 -0.38 1.51 4.39 -0.93 -1.38 114.58 118.83 1u2p h GLU 136 Ca 0.01 -0.23 -0.15 0.00 0.34 0.00 0.00 59.36 59.33 1u2p h GLU 136 Cb 1.09 -0.05 -0.01 0.00 -0.10 0.00 0.00 28.75 29.68 1u2p h GLU 136 CO 0.10 0.79 -0.35 1.49 -1.16 0.00 0.00 179.01 179.88 1u2p h GLU 137 N 0.58 0.87 -0.59 2.33 4.81 -1.02 -1.64 114.58 119.92 1u2p h GLU 137 Ca 0.09 -0.44 -0.04 0.00 -0.13 0.00 0.00 59.36 58.85 1u2p h GLU 137 Cb 0.63 0.00 -0.03 0.00 0.63 0.00 0.00 28.75 29.99 1u2p h GLU 137 CO 0.04 1.08 0.23 0.28 -0.73 0.00 0.00 179.01 179.91 1u2p h VAL 138 N 0.72 1.23 -0.21 0.32 2.07 -0.96 -1.14 116.25 118.29 1u2p h VAL 138 Ca 0.07 -0.73 0.03 0.00 0.82 0.00 0.00 66.70 66.89 1u2p h VAL 138 Cb 0.92 0.60 -0.03 0.00 -1.52 0.00 0.00 31.29 31.26 1u2p h VAL 138 CO 0.09 0.28 0.01 0.15 0.02 0.00 0.00 177.57 178.12 1u2p h PHE 139 N 0.82 0.01 -0.77 1.57 3.57 -1.07 -1.18 116.94 119.89 1u2p h PHE 139 Ca 0.20 0.02 0.00 0.00 3.53 0.00 0.00 57.97 61.72 1u2p h PHE 139 Cb 0.21 0.03 -0.04 0.00 2.79 0.00 0.00 35.95 38.94 1u2p h PHE 139 CO 0.01 -0.02 0.50 0.00 -2.23 0.00 0.00 178.31 176.57 1u2p h ALA 140 N 1.18 0.98 -0.39 2.41 0.00 -0.94 0.17 119.26 122.66 1u2p h ALA 140 Ca 0.10 -0.07 -0.02 0.00 0.00 0.00 0.00 54.91 54.92 1u2p h ALA 140 Cb 0.12 -0.31 -0.02 0.00 0.00 0.00 0.00 17.79 17.58 1u2p h ALA 140 CO -0.16 0.42 0.17 0.28 0.00 0.00 0.00 179.25 179.96 1u2p h VAL 141 N 1.05 1.19 -0.37 0.00 2.07 -0.94 -0.60 116.25 118.65 1u2p h VAL 141 Ca 0.28 -0.56 -0.04 0.00 0.82 0.00 0.00 66.70 67.20 1u2p h VAL 141 Cb -0.09 0.83 -0.01 0.00 -1.52 0.00 0.00 31.29 30.49 1u2p h VAL 141 CO -0.06 0.20 0.07 0.40 0.02 0.00 0.00 177.57 178.20 1u2p h ILE 142 N 0.49 1.24 -0.90 4.57 2.04 -0.92 -2.44 117.51 121.59 1u2p h ILE 142 Ca 0.13 -0.82 0.07 0.00 1.00 0.00 0.00 64.86 65.24 1u2p h ILE 142 Cb 0.16 1.07 -0.06 0.00 -0.74 0.00 0.00 36.82 37.25 1u2p h ILE 142 CO -0.01 0.28 0.59 -0.08 0.00 0.00 0.00 178.15 178.92 1u2p h GLU 143 N 0.45 0.98 0.00 2.37 4.81 -0.44 -1.41 114.58 121.35 1u2p h GLU 143 Ca 0.11 -0.06 -0.01 0.00 -0.13 0.00 0.00 59.36 59.27 1u2p h GLU 143 Cb 0.35 -0.22 -0.00 0.00 0.63 0.00 0.00 28.75 29.50 1u2p h GLU 143 CO 0.01 0.65 -0.05 0.77 -0.73 0.00 0.00 179.01 179.65 1u2p h SER 144 N 1.01 0.00 0.29 1.04 0.02 -0.81 -3.31 113.55 111.78 1u2p h SER 144 Ca 0.39 0.00 -0.33 0.00 -0.84 0.00 0.00 61.79 61.01 1u2p h SER 144 Cb 0.23 0.00 -0.04 0.00 0.14 0.00 0.00 62.40 62.73 1u2p h SER 144 CO -0.15 0.05 -1.91 0.00 -1.14 0.00 0.00 176.83 173.68 1u2p n ALA 145 N -2.12 1.26 -0.18 3.77 0.00 -0.61 -4.35 120.51 118.28 1u2p n ALA 145 Ca 0.02 -0.76 0.17 0.00 0.00 0.00 0.00 53.44 52.88 1u2p n ALA 145 Cb 0.42 -0.70 0.52 0.00 0.00 0.00 0.00 19.45 19.70 1u2p n ALA 145 CO 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 177.50 177.43 1u2p h LEU 146 N 0.03 0.36 -1.36 0.00 3.38 -1.45 -2.82 115.31 113.45 1u2p h LEU 146 Ca -0.37 0.03 0.22 0.00 0.09 0.00 0.00 57.88 57.84 1u2p h LEU 146 Cb 2.03 -0.04 -0.08 0.00 0.09 0.00 0.00 40.66 42.66 1u2p h LEU 146 CO 0.07 0.17 0.62 1.55 0.09 0.00 0.00 178.44 180.95 1u2p h PRO 147 N 0.38 0.47 0.00 1.13 0.13 -1.79 0.17 132.00 132.49 1u2p h PRO 147 Ca 0.40 -0.03 -0.07 0.00 -0.87 0.00 0.00 66.00 65.42 1u2p h PRO 147 Cb 0.99 -0.11 -0.01 0.00 0.13 0.00 0.00 31.00 32.00 1u2p h PRO 147 CO -0.12 0.31 -0.35 0.78 -0.23 0.00 0.00 178.00 178.38 1u2p h GLY 148 N 0.48 0.00 2.00 1.56 0.00 -1.21 -2.44 103.07 103.47 1u2p h GLY 148 Ca 0.53 0.00 -0.14 0.00 0.00 0.00 0.00 47.33 47.72 1u2p h GLY 148 CO -0.25 0.00 -0.67 -2.00 0.00 0.00 0.00 176.54 173.62 1u2p h LEU 149 N 0.00 0.00 -0.82 3.11 5.85 -0.83 -2.05 115.31 120.56 1u2p h LEU 149 Ca -0.00 0.00 -0.11 0.00 0.84 0.00 0.00 57.88 58.61 1u2p h LEU 149 Cb 0.75 0.00 -0.01 0.00 0.37 0.00 0.00 40.66 41.77 1u2p h LEU 149 CO 0.05 0.67 -0.26 0.45 -0.34 0.00 0.00 178.44 179.01 1u2p h HIS 150 N 0.00 0.67 -0.54 1.25 3.86 -0.92 -1.15 115.15 118.32 1u2p h HIS 150 Ca -0.01 -0.15 -0.09 0.00 -1.16 0.00 0.00 60.37 58.96 1u2p h HIS 150 Cb 1.19 -0.16 -0.02 0.00 1.06 0.00 0.00 27.41 29.49 1u2p h HIS 150 CO 0.00 0.79 -0.02 -0.44 0.86 0.00 0.00 177.93 179.13 1u2p h ASP 151 N 0.51 0.94 -0.53 2.45 3.32 -1.26 -1.03 116.42 120.83 1u2p h ASP 151 Ca 0.07 -0.31 0.02 0.00 0.02 0.00 0.00 57.03 56.82 1u2p h ASP 151 Cb 0.72 -0.25 -0.03 0.00 0.22 0.00 0.00 39.33 39.98 1u2p h ASP 151 CO 0.06 1.03 0.33 -0.25 -1.72 0.00 0.00 179.24 178.69 1u2p h TRP 152 N 0.83 0.63 -0.53 4.55 7.01 -1.05 -1.43 115.95 125.96 1u2p h TRP 152 Ca 0.15 0.02 -0.01 0.00 2.11 0.00 0.00 58.89 61.16 1u2p h TRP 152 Cb 0.55 -0.21 -0.03 0.00 -2.10 0.00 0.00 29.16 27.38 1u2p h TRP 152 CO 0.04 0.38 0.30 0.28 -2.79 0.00 0.00 178.44 176.64 1u2p h VAL 153 N 0.67 1.18 -0.98 2.65 2.07 -0.96 -1.69 116.25 119.19 1u2p h VAL 153 Ca 0.20 -0.45 0.03 0.00 0.82 0.00 0.00 66.70 67.31 1u2p h VAL 153 Cb -0.03 0.50 -0.06 0.00 -1.52 0.00 0.00 31.29 30.19 1u2p h VAL 153 CO -0.07 0.19 0.64 0.44 0.02 0.00 0.00 177.57 178.79 1u2p h ASP 154 N 0.71 1.08 -0.44 0.57 3.32 -0.67 0.08 116.42 121.08 1u2p h ASP 154 Ca 0.19 -0.01 -0.06 0.00 0.02 0.00 0.00 57.03 57.16 1u2p h ASP 154 Cb 0.04 -0.25 -0.02 0.00 0.22 0.00 0.00 39.33 39.32 1u2p h ASP 154 CO -0.03 0.75 0.03 -0.33 -1.72 0.00 0.00 179.24 177.94 1u2p h GLU 155 N 1.26 0.75 -0.36 3.56 5.08 -0.95 -3.02 114.58 120.90 1u2p h GLU 155 Ca 0.38 -0.23 -0.08 0.00 -1.00 0.00 0.00 59.36 58.44 1u2p h GLU 155 Cb -0.04 -0.08 -0.01 0.00 0.50 0.00 0.00 28.75 29.13 1u2p h GLU 155 CO -0.11 0.81 -0.09 0.00 -1.00 0.00 0.00 179.01 178.61 1u2p h ARG 156 N 0.60 0.70 0.00 2.33 2.47 -0.78 -3.06 114.38 116.64 1u2p h ARG 156 Ca 0.13 -0.27 -0.02 0.00 -1.26 0.00 0.00 59.98 58.56 1u2p h ARG 156 Cb 0.45 -0.04 -0.00 0.00 -1.65 0.00 0.00 29.97 28.73 1u2p h ARG 156 CO 0.02 0.86 -0.10 -0.07 0.56 0.00 0.00 179.97 181.24 1u2p h LEU 157 N 0.50 0.00 -1.73 3.04 3.38 -1.01 -1.00 115.31 118.49 1u2p h LEU 157 Ca 0.09 0.00 0.02 0.00 0.09 0.00 0.00 57.88 58.08 1u2p h LEU 157 Cb 0.60 0.00 -0.02 0.00 0.09 0.00 0.00 40.66 41.34 1u2p h LEU 157 CO 0.04 0.10 0.21 0.00 0.09 0.00 0.00 178.44 178.87 1u2p h ALA 158 N 1.90 1.84 0.00 1.53 0.00 -1.42 -3.52 119.26 119.60 1u2p h ALA 158 Ca -0.00 -0.02 0.00 0.00 0.00 0.00 0.00 54.91 54.89 1u2p h ALA 158 Cb 0.20 -0.10 0.00 0.00 0.00 0.00 0.00 17.79 17.88 1u2p h ALA 158 CO 0.01 0.13 0.00 0.54 0.00 0.00 0.00 179.25 179.93