#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3iba h ALA 2 N 0.00 1.00 -0.63 -5.12 0.00 -2.06 -2.20 119.26 110.24 3iba h ALA 2 Ca 0.00 -0.18 -0.05 0.00 0.00 0.00 0.00 54.91 54.67 3iba h ALA 2 Cb 0.00 -0.30 -0.03 0.00 0.00 0.00 0.00 17.79 17.46 3iba h ALA 2 CO 0.00 0.61 0.18 1.03 0.00 0.00 0.00 179.25 181.07 3iba h SER 3 N 1.11 0.91 0.54 0.00 0.87 -2.06 -2.46 113.55 112.46 3iba h SER 3 Ca 0.26 -0.16 -0.14 0.00 -1.23 0.00 0.00 61.79 60.52 3iba h SER 3 Cb 0.19 -0.24 -0.02 0.00 -0.44 0.00 0.00 62.40 61.90 3iba h SER 3 CO -0.02 0.86 -0.62 -0.03 -0.53 0.00 0.00 176.83 176.48 3iba h MET 4 N 0.93 0.08 0.00 2.24 -1.53 -1.94 -2.61 114.93 112.11 3iba h MET 4 Ca 0.21 -0.06 -0.13 0.00 -3.44 0.00 0.00 59.70 56.28 3iba h MET 4 Cb 0.29 0.01 -0.02 0.00 -0.55 0.00 0.00 31.60 31.34 3iba h MET 4 CO -0.01 0.68 -0.62 0.93 0.14 0.00 0.00 176.91 178.03 3iba h GLU 5 N 0.06 0.00 -0.00 0.39 4.39 -1.17 -1.67 114.58 116.58 3iba h GLU 5 Ca -0.01 0.00 -0.15 0.00 0.34 0.00 0.00 59.36 59.54 3iba h GLU 5 Cb 1.12 0.00 -0.02 0.00 -0.10 0.00 0.00 28.75 29.75 3iba h GLU 5 CO 0.09 0.62 -0.72 0.00 -1.16 0.00 0.00 179.01 177.84 3iba h ARG 6 N 0.00 0.01 -0.36 2.33 3.08 -1.36 -2.10 114.38 115.98 3iba h ARG 6 Ca -0.01 -0.01 -0.14 0.00 0.07 0.00 0.00 59.98 59.89 3iba h ARG 6 Cb 1.22 0.00 -0.01 0.00 0.08 0.00 0.00 29.97 31.27 3iba h ARG 6 CO 0.08 0.73 -0.34 0.35 -1.07 0.00 0.00 179.97 179.72 3iba h PHE 7 N 0.01 0.98 0.00 3.04 3.57 -1.29 -3.08 116.94 120.17 3iba h PHE 7 Ca -0.01 -0.27 -0.07 0.00 3.53 0.00 0.00 57.97 61.15 3iba h PHE 7 Cb 1.27 -0.21 -0.01 0.00 2.79 0.00 0.00 35.95 39.79 3iba h PHE 7 CO 0.00 1.05 -0.35 -0.07 -2.23 0.00 0.00 178.31 176.71 3iba h LEU 8 N 0.69 0.00 -1.13 0.59 3.38 -1.21 -2.86 115.31 114.77 3iba h LEU 8 Ca 0.07 0.00 -0.07 0.00 0.09 0.00 0.00 57.88 57.97 3iba h LEU 8 Cb 0.90 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.64 3iba h LEU 8 CO 0.08 0.35 -0.33 0.77 0.09 0.00 0.00 178.44 179.40 3iba h SER 9 N 0.00 0.00 0.44 -0.43 4.64 -1.29 -2.65 113.55 114.26 3iba h SER 9 Ca -0.00 0.00 -0.21 0.00 -0.47 0.00 0.00 61.79 61.10 3iba h SER 9 Cb 0.87 0.00 -0.00 0.00 -0.31 0.00 0.00 62.40 62.95 3iba h SER 9 CO 0.05 0.33 -0.91 0.58 -0.87 0.00 0.00 176.83 176.01 3iba h VAL 10 N 0.00 1.44 -0.75 0.95 2.07 -1.47 -2.84 116.25 115.65 3iba h VAL 10 Ca -0.00 -2.51 0.08 0.00 0.82 0.00 0.00 66.70 65.08 3iba h VAL 10 Cb 0.78 2.43 -0.07 0.00 -1.52 0.00 0.00 31.29 32.91 3iba h VAL 10 CO 0.04 0.74 0.42 0.22 0.02 0.00 0.00 177.57 179.02 3iba h TYR 11 N 0.18 0.77 -0.61 1.57 3.20 -1.37 0.40 116.97 121.12 3iba h TYR 11 Ca -0.06 0.03 -0.06 0.00 3.14 0.00 0.00 58.73 61.78 3iba h TYR 11 Cb 1.54 -0.23 -0.03 0.00 1.54 0.00 0.00 36.73 39.55 3iba h TYR 11 CO 0.05 0.34 0.15 -0.44 -1.64 0.00 0.00 178.16 176.61 3iba h ASP 12 N 0.74 0.88 -0.21 -2.11 3.32 -1.42 0.25 116.42 117.87 3iba h ASP 12 Ca 0.35 -0.17 -0.01 0.00 0.02 0.00 0.00 57.03 57.23 3iba h ASP 12 Cb 0.28 -0.23 -0.01 0.00 0.22 0.00 0.00 39.33 39.59 3iba h ASP 12 CO -0.22 0.85 0.09 -0.33 -1.72 0.00 0.00 179.24 177.92 3iba h GLU 13 N 0.90 0.31 -0.37 3.56 5.08 -1.17 -1.07 114.58 121.82 3iba h GLU 13 Ca 0.20 -0.05 -0.02 0.00 -1.00 0.00 0.00 59.36 58.49 3iba h GLU 13 Cb 0.32 -0.05 -0.02 0.00 0.50 0.00 0.00 28.75 29.50 3iba h GLU 13 CO -0.00 0.35 0.17 0.28 -1.00 0.00 0.00 179.01 178.81 3iba h VAL 14 N 0.20 1.18 -0.69 3.13 2.07 -0.56 -1.37 116.25 120.20 3iba h VAL 14 Ca 0.07 -0.53 -0.01 0.00 0.82 0.00 0.00 66.70 67.05 3iba h VAL 14 Cb 0.15 0.83 -0.03 0.00 -1.52 0.00 0.00 31.29 30.72 3iba h VAL 14 CO -0.01 0.19 0.39 -0.61 0.02 0.00 0.00 177.57 177.56 3iba h GLN 15 N 0.46 0.96 -0.45 1.57 4.15 -0.48 -0.99 115.11 120.33 3iba h GLN 15 Ca 0.13 -0.10 -0.01 0.00 0.77 0.00 0.00 58.65 59.43 3iba h GLN 15 Cb 0.15 -0.19 -0.02 0.00 0.21 0.00 0.00 27.48 27.63 3iba h GLN 15 CO -0.01 0.70 0.24 0.00 -1.93 0.00 0.00 178.83 177.83 3iba h ALA 16 N 1.20 0.57 -0.40 3.38 0.00 -0.98 -1.65 119.26 121.39 3iba h ALA 16 Ca 0.25 -0.09 -0.03 0.00 0.00 0.00 0.00 54.91 55.03 3iba h ALA 16 Cb 0.02 -0.18 -0.02 0.00 0.00 0.00 0.00 17.79 17.61 3iba h ALA 16 CO -0.04 0.11 0.12 0.35 0.00 0.00 0.00 179.25 179.79 3iba h PHE 17 N 0.58 0.65 -0.42 0.00 3.57 -0.99 -1.49 116.94 118.84 3iba h PHE 17 Ca 0.16 -0.07 -0.11 0.00 3.53 0.00 0.00 57.97 61.48 3iba h PHE 17 Cb 0.07 -0.19 -0.02 0.00 2.79 0.00 0.00 35.95 38.60 3iba h PHE 17 CO -0.02 0.60 -0.17 -0.07 -2.23 0.00 0.00 178.31 176.43 3iba h LEU 18 N 0.51 0.79 0.04 0.59 3.38 -1.09 -1.61 115.31 117.92 3iba h LEU 18 Ca 0.13 -0.26 -0.24 0.00 0.09 0.00 0.00 57.88 57.59 3iba h LEU 18 Cb 0.26 -0.22 -0.01 0.00 0.09 0.00 0.00 40.66 40.79 3iba h LEU 18 CO -0.00 0.96 -1.12 -0.07 0.09 0.00 0.00 178.44 178.30 3iba h LEU 19 N 0.70 0.27 -0.92 1.67 3.38 -1.29 -2.69 115.31 116.43 3iba h LEU 19 Ca 0.11 -0.28 -0.11 0.00 0.09 0.00 0.00 57.88 57.68 3iba h LEU 19 Cb 0.67 -0.09 -0.01 0.00 0.09 0.00 0.00 40.66 41.32 3iba h LEU 19 CO 0.05 1.20 -0.51 0.44 0.09 0.00 0.00 178.44 179.71 3iba h ASP 20 N 0.06 0.08 -0.28 -0.43 3.45 -1.24 -2.65 116.42 115.40 3iba h ASP 20 Ca -0.08 -0.04 -0.14 0.00 0.43 0.00 0.00 57.03 57.20 3iba h ASP 20 Cb 1.85 -0.02 -0.00 0.00 -0.56 0.00 0.00 39.33 40.60 3iba h ASP 20 CO 0.17 0.58 -0.37 -0.61 -1.57 0.00 0.00 179.24 177.44 3iba h GLN 21 N 0.06 0.75 -0.84 3.56 4.15 -1.27 -0.12 115.11 121.40 3iba h GLN 21 Ca -0.00 -0.43 0.02 0.00 0.77 0.00 0.00 58.65 59.01 3iba h GLN 21 Cb 0.93 0.03 -0.04 0.00 0.21 0.00 0.00 27.48 28.60 3iba h GLN 21 CO 0.07 1.06 0.56 -0.07 -1.93 0.00 0.00 178.83 178.51 3iba h LEU 22 N 0.50 0.94 -0.17 -2.39 3.38 -1.46 0.26 115.31 116.38 3iba h LEU 22 Ca 0.03 -0.02 -0.04 0.00 0.09 0.00 0.00 57.88 57.95 3iba h LEU 22 Cb 0.96 -0.23 -0.01 0.00 0.09 0.00 0.00 40.66 41.48 3iba h LEU 22 CO 0.09 0.67 -0.04 -0.61 0.09 0.00 0.00 178.44 178.64 3iba h GLN 23 N 1.11 0.32 0.00 1.13 4.15 -1.29 -2.15 115.11 118.37 3iba h GLN 23 Ca 0.32 -0.12 -0.21 0.00 0.77 0.00 0.00 58.65 59.41 3iba h GLN 23 Cb -0.07 -0.02 -0.03 0.00 0.21 0.00 0.00 27.48 27.57 3iba h GLN 23 CO -0.08 0.58 -1.26 0.66 -1.93 0.00 0.00 178.83 176.80 3iba h SER 24 N 0.03 0.00 0.00 -0.69 4.64 -0.76 -3.36 113.55 113.41 3iba h SER 24 Ca 0.04 0.00 -0.00 0.00 -0.47 0.00 0.00 61.79 61.36 3iba h SER 24 Cb 0.46 0.00 -0.00 0.00 -0.31 0.00 0.00 62.40 62.55 3iba h SER 24 CO 0.02 0.82 -1.05 0.29 -0.87 0.00 0.00 176.83 176.03 3iba n LYS 25 N -3.11 0.18 -0.07 4.77 5.02 0.89 -4.78 118.16 121.07 3iba n LYS 25 Ca -0.08 -0.01 0.02 0.00 -2.02 0.00 0.00 58.31 56.23 3iba n LYS 25 Cb 0.92 -1.03 0.06 0.00 -0.02 0.00 0.00 35.03 34.96 3iba n LYS 25 CO 0.00 0.00 0.00 0.66 -0.52 0.00 0.00 177.40 177.54 3iba n TYR 26 N -1.56 0.18 -2.49 2.13 4.01 -0.86 -5.00 117.16 113.57 3iba n TYR 26 Ca -0.00 -0.47 -0.19 0.00 -0.16 0.00 0.00 57.90 57.07 3iba n TYR 26 Cb 0.05 -0.04 -0.00 0.00 -0.31 0.00 0.00 39.34 39.04 3iba n TYR 26 CO 0.00 0.00 0.00 0.39 -0.46 0.00 0.00 176.86 176.79 3iba n GLU 27 N -0.06 -2.15 -2.27 -0.72 1.02 -0.91 -4.93 120.64 110.62 3iba n GLU 27 Ca 0.05 0.91 -0.34 0.00 -0.02 0.00 0.00 57.16 57.75 3iba n GLU 27 Cb 0.31 -5.58 -0.00 0.00 -0.02 0.00 0.00 31.44 26.14 3iba n GLU 27 CO 0.00 0.00 0.00 -1.50 1.18 0.00 0.00 177.13 176.81 3iba s ILE 28 N -2.97 3.47 0.27 -3.67 2.07 -0.93 -5.03 121.20 114.40 3iba s ILE 28 Ca 0.04 0.85 -0.04 0.00 -1.41 0.00 0.00 60.65 60.09 3iba s ILE 28 Cb -0.02 -3.33 -0.05 0.00 0.13 0.00 0.00 42.46 39.19 3iba s ILE 28 CO 0.05 -0.25 0.52 1.51 -1.91 0.00 0.00 174.94 174.85 3iba s ASP 29 N -2.07 6.43 0.44 4.50 -4.77 -1.26 -4.76 116.67 115.17 3iba s ASP 29 Ca 0.69 0.64 0.16 0.00 -3.30 0.00 0.00 52.55 50.74 3iba s ASP 29 Cb -0.20 -2.11 1.08 0.00 -1.09 0.00 0.00 42.92 40.60 3iba s ASP 29 CO 0.28 -0.16 1.94 -0.65 0.70 0.00 0.00 175.17 177.28 3iba h PRO 30 N 1.74 0.36 -0.23 2.11 0.11 -1.98 -0.91 132.00 133.20 3iba h PRO 30 Ca -0.48 -0.02 -0.16 0.00 0.11 0.00 0.00 66.00 65.45 3iba h PRO 30 Cb 1.19 -0.08 -0.01 0.00 0.11 0.00 0.00 31.00 32.21 3iba h PRO 30 CO 0.66 0.24 -0.52 -0.91 -0.21 0.00 0.00 178.00 177.26 3iba h ASN 31 N 0.37 0.72 1.30 -2.05 2.35 -1.99 -0.45 115.58 115.83 3iba h ASN 31 Ca 0.33 -0.37 -0.15 0.00 -0.55 0.00 0.00 56.30 55.56 3iba h ASN 31 Cb 0.79 -0.21 -0.02 0.00 0.05 0.00 0.00 38.32 38.93 3iba h ASN 31 CO -0.09 1.11 -0.70 0.03 -1.65 0.00 0.00 177.43 176.12 3iba h ARG 32 N 0.51 0.00 -0.33 0.81 3.08 -1.85 -2.24 114.38 114.35 3iba h ARG 32 Ca 0.02 0.00 -0.12 0.00 0.07 0.00 0.00 59.98 59.94 3iba h ARG 32 Cb 1.08 0.00 -0.01 0.00 0.08 0.00 0.00 29.97 31.12 3iba h ARG 32 CO 0.10 0.68 -0.30 0.00 -1.07 0.00 0.00 179.97 179.39 3iba h ALA 33 N 1.31 0.85 -0.36 0.04 0.00 -1.09 -2.42 119.26 117.59 3iba h ALA 33 Ca -0.01 -0.40 -0.04 0.00 0.00 0.00 0.00 54.91 54.46 3iba h ALA 33 Cb 1.53 -0.13 -0.01 0.00 0.00 0.00 0.00 17.79 19.18 3iba h ALA 33 CO 0.09 0.63 0.05 -0.09 0.00 0.00 0.00 179.25 179.93 3iba h ARG 34 N 0.60 0.60 -0.26 0.00 2.43 -1.03 -2.19 114.38 114.53 3iba h ARG 34 Ca 0.07 -0.17 0.03 0.00 -0.81 0.00 0.00 59.98 59.11 3iba h ARG 34 Cb 0.81 -0.07 -0.03 0.00 -0.42 0.00 0.00 29.97 30.26 3iba h ARG 34 CO 0.07 0.68 0.07 -0.92 -1.51 0.00 0.00 179.97 178.35 3iba h TYR 35 N 0.44 0.11 0.00 2.20 5.03 -1.33 -1.27 116.97 122.16 3iba h TYR 35 Ca 0.11 0.01 -0.08 0.00 2.58 0.00 0.00 58.73 61.36 3iba h TYR 35 Cb 0.37 -0.01 -0.01 0.00 1.55 0.00 0.00 36.73 38.63 3iba h TYR 35 CO 0.03 0.04 -0.36 -0.07 -1.32 0.00 0.00 178.16 176.48 3iba h LEU 36 N 0.17 0.00 -0.25 2.82 3.38 -1.44 0.63 115.31 120.62 3iba h LEU 36 Ca 0.12 0.00 -0.06 0.00 0.09 0.00 0.00 57.88 58.03 3iba h LEU 36 Cb 0.11 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 40.85 3iba h LEU 36 CO -0.14 0.36 -0.06 -0.09 0.09 0.00 0.00 178.44 178.59 3iba h ARG 37 N 0.00 0.48 -0.60 1.13 2.43 -0.95 0.81 114.38 117.68 3iba h ARG 37 Ca -0.00 -0.19 -0.08 0.00 -0.81 0.00 0.00 59.98 58.90 3iba h ARG 37 Cb 0.72 -0.03 -0.02 0.00 -0.42 0.00 0.00 29.97 30.22 3iba h ARG 37 CO 0.05 0.71 0.08 0.82 -1.51 0.00 0.00 179.97 180.11 3iba h ILE 38 N 0.22 1.26 -0.44 1.20 2.04 -1.02 -1.82 117.51 118.95 3iba h ILE 38 Ca 0.06 -1.03 0.02 0.00 1.00 0.00 0.00 64.86 64.91 3iba h ILE 38 Cb 0.53 0.75 -0.03 0.00 -0.74 0.00 0.00 36.82 37.33 3iba h ILE 38 CO 0.03 0.38 0.26 -0.03 0.00 0.00 0.00 178.15 178.78 3iba h MET 39 N 0.92 0.50 -0.53 2.37 4.05 -0.79 -0.36 114.93 121.09 3iba h MET 39 Ca 0.18 -0.03 -0.03 0.00 -0.28 0.00 0.00 59.70 59.54 3iba h MET 39 Cb 0.45 -0.11 -0.02 0.00 -0.80 0.00 0.00 31.60 31.12 3iba h MET 39 CO 0.02 0.33 0.21 1.98 0.23 0.00 0.00 176.91 179.67 3iba h MET 40 N 0.52 0.79 -0.44 0.39 -1.53 -0.71 -2.26 114.93 111.68 3iba h MET 40 Ca 0.18 -0.14 -0.10 0.00 -3.44 0.00 0.00 59.70 56.19 3iba h MET 40 Cb 0.02 -0.13 -0.01 0.00 -0.55 0.00 0.00 31.60 30.93 3iba h MET 40 CO -0.08 0.69 -0.12 -0.44 0.14 0.00 0.00 176.91 177.10 3iba h ASP 41 N 0.71 0.87 0.48 1.39 3.32 -1.10 -1.04 116.42 121.05 3iba h ASP 41 Ca 0.17 -0.37 -0.15 0.00 0.02 0.00 0.00 57.03 56.71 3iba h ASP 41 Cb 0.20 -0.24 -0.01 0.00 0.22 0.00 0.00 39.33 39.50 3iba h ASP 41 CO -0.01 1.03 -0.65 0.74 -1.72 0.00 0.00 179.24 178.63 3iba h THR 42 N 0.69 1.42 0.00 0.35 2.02 -1.02 -2.30 112.91 114.08 3iba h THR 42 Ca 0.11 -2.13 -0.26 0.00 0.77 0.00 0.00 66.41 64.90 3iba h THR 42 Cb 0.66 2.12 -0.05 0.00 -1.74 0.00 0.00 68.15 69.14 3iba h THR 42 CO 0.05 0.62 -1.88 0.35 0.37 0.00 0.00 175.52 175.03 3iba n THR 43 N -3.81 1.28 -0.04 3.16 -2.24 -0.86 -4.49 114.28 107.28 3iba n THR 43 Ca -0.02 -0.76 0.03 0.00 -2.27 0.00 0.00 64.05 61.03 3iba n THR 43 Cb 0.65 -0.67 -0.17 0.00 -2.10 0.00 0.00 70.33 68.04 3iba n THR 43 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 3iba s LEU 45 N -4.89 3.37 0.00 0.00 1.43 -0.86 -4.69 118.68 113.04 3iba s LEU 45 Ca -0.09 -0.69 0.00 0.00 -1.03 0.00 0.00 54.13 52.32 3iba s LEU 45 Cb 0.11 -1.90 0.00 0.00 0.03 0.00 0.00 46.19 44.43 3iba s LEU 45 CO 0.88 -0.34 0.00 0.61 0.23 0.00 0.00 176.35 177.73 3iba n GLY 46 N -1.25 0.27 0.00 -3.19 0.00 -1.26 -4.78 105.19 94.98 3iba n GLY 46 Ca -0.02 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.00 3iba n GLY 46 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3iba n GLY 47 N -1.74 0.99 0.10 -0.02 0.00 -1.26 -4.96 105.19 98.30 3iba n GLY 47 Ca 0.00 -1.97 0.12 0.00 0.00 0.00 0.00 46.02 44.17 3iba n GLY 47 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 3iba h LYS 48 N 0.00 0.00 -4.31 1.61 1.57 -1.98 -3.48 116.57 109.98 3iba h LYS 48 Ca 0.00 0.00 -0.39 0.00 -1.87 0.00 0.00 60.65 58.39 3iba h LYS 48 Cb 0.00 0.00 0.06 0.00 0.08 0.00 0.00 32.23 32.37 3iba h LYS 48 CO 0.00 0.00 -0.58 0.66 -0.57 0.00 0.00 179.45 178.96 3iba n TYR 49 N -2.47 -1.91 -0.12 -1.35 4.02 -1.26 -4.93 117.16 109.13 3iba n TYR 49 Ca 0.01 0.52 -0.06 0.00 -0.01 0.00 0.00 57.90 58.37 3iba n TYR 49 Cb 0.51 -4.36 0.03 0.00 -0.02 0.00 0.00 39.34 35.49 3iba n TYR 49 CO 0.00 0.00 0.00 0.74 -1.01 0.00 0.00 176.86 176.59 3iba h PHE 50 N -1.39 0.30 -0.25 -0.72 -1.00 -1.98 0.20 116.94 112.10 3iba h PHE 50 Ca -0.51 0.02 -0.05 0.00 2.81 0.00 0.00 57.97 60.24 3iba h PHE 50 Cb 1.35 -0.08 -0.01 0.00 3.61 0.00 0.00 35.95 40.83 3iba h PHE 50 CO 0.50 0.13 -0.04 0.00 -1.61 0.00 0.00 178.31 177.29 3iba h ARG 51 N 0.34 0.48 -0.40 1.51 3.08 -1.92 -2.30 114.38 115.17 3iba h ARG 51 Ca 0.18 -0.17 -0.03 0.00 0.07 0.00 0.00 59.98 60.02 3iba h ARG 51 Cb 0.13 -0.03 -0.02 0.00 0.08 0.00 0.00 29.97 30.13 3iba h ARG 51 CO -0.16 0.68 0.12 0.78 -1.07 0.00 0.00 179.97 180.32 3iba h GLY 52 N 0.23 0.67 2.00 0.04 0.00 -1.71 -3.02 103.07 101.28 3iba h GLY 52 Ca 0.07 -0.40 0.00 0.00 0.00 0.00 0.00 47.33 47.00 3iba h GLY 52 CO 0.02 0.37 0.00 1.03 0.00 0.00 0.00 176.54 177.96 3iba n MET 53 N -4.60 0.20 -0.08 4.80 2.81 0.05 -2.90 117.12 117.40 3iba n MET 53 Ca -0.00 0.29 -0.13 0.00 -1.81 0.00 0.00 57.70 56.04 3iba n MET 53 Cb 0.18 -1.79 -0.05 0.00 -0.71 0.00 0.00 33.22 30.85 3iba n MET 53 CO 0.00 0.00 0.00 1.15 1.51 0.00 0.00 175.97 178.63 3iba h THR 54 N 0.00 1.31 -0.49 2.03 2.02 -1.27 -1.67 112.91 114.84 3iba h THR 54 Ca 0.00 -1.35 0.02 0.00 0.77 0.00 0.00 66.41 65.86 3iba h THR 54 Cb 0.54 1.63 -0.03 0.00 -1.74 0.00 0.00 68.15 68.55 3iba h THR 54 CO 0.00 0.42 0.29 0.58 0.37 0.00 0.00 175.52 177.18 3iba h VAL 55 N 0.29 1.04 -0.39 3.16 2.07 -1.53 -1.13 116.25 119.76 3iba h VAL 55 Ca 0.05 -0.20 -0.02 0.00 0.82 0.00 0.00 66.70 67.35 3iba h VAL 55 Cb 0.75 0.42 -0.02 0.00 -1.52 0.00 0.00 31.29 30.92 3iba h VAL 55 CO 0.05 0.10 0.18 0.58 0.02 0.00 0.00 177.57 178.51 3iba h VAL 56 N 0.57 1.17 -0.31 2.57 2.07 -1.57 -2.43 116.25 118.32 3iba h VAL 56 Ca 0.20 -0.50 0.00 0.00 0.82 0.00 0.00 66.70 67.22 3iba h VAL 56 Cb 0.03 0.79 -0.02 0.00 -1.52 0.00 0.00 31.29 30.57 3iba h VAL 56 CO -0.09 0.19 0.20 -1.13 0.02 0.00 0.00 177.57 176.76 3iba h ASN 57 N 0.48 0.36 -0.67 0.57 -0.73 -0.94 0.90 115.58 115.56 3iba h ASN 57 Ca 0.13 -0.02 0.00 0.00 1.87 0.00 0.00 56.30 58.29 3iba h ASN 57 Cb 0.13 -0.09 -0.03 0.00 0.27 0.00 0.00 38.32 38.59 3iba h ASN 57 CO -0.02 0.27 0.43 0.58 -0.37 0.00 0.00 177.43 178.33 3iba h VAL 58 N 0.42 1.18 -0.49 2.57 2.07 -1.19 -2.21 116.25 118.60 3iba h VAL 58 Ca 0.11 -0.34 -0.13 0.00 0.82 0.00 0.00 66.70 67.16 3iba h VAL 58 Cb -0.04 0.21 -0.01 0.00 -1.52 0.00 0.00 31.29 29.92 3iba h VAL 58 CO -0.02 0.17 -0.21 0.00 0.02 0.00 0.00 177.57 177.53 3iba h ALA 59 N 1.24 0.70 -0.49 1.67 0.00 -1.14 -3.05 119.26 118.19 3iba h ALA 59 Ca 0.24 -0.39 -0.03 0.00 0.00 0.00 0.00 54.91 54.74 3iba h ALA 59 Cb -0.09 -0.17 -0.02 0.00 0.00 0.00 0.00 17.79 17.51 3iba h ALA 59 CO -0.05 0.68 0.19 0.93 0.00 0.00 0.00 179.25 181.00 3iba h GLU 60 N 0.86 0.70 0.06 0.00 5.08 -0.63 -1.71 114.58 118.94 3iba h GLU 60 Ca 0.11 -0.10 -0.00 0.00 -1.00 0.00 0.00 59.36 58.37 3iba h GLU 60 Cb 0.79 -0.13 0.00 0.00 0.50 0.00 0.00 28.75 29.91 3iba h GLU 60 CO 0.07 0.58 -0.03 0.78 -1.00 0.00 0.00 179.01 179.41 3iba h GLY 61 N 0.84 -0.08 1.83 -3.84 0.00 -1.30 -2.72 103.07 97.80 3iba h GLY 61 Ca 0.17 0.03 -0.08 0.00 0.00 0.00 0.00 47.33 47.45 3iba h GLY 61 CO -0.02 -0.03 -0.29 0.74 0.00 0.00 0.00 176.54 176.95 3iba h PHE 62 N -0.19 0.23 0.00 5.60 0.04 -1.43 -2.65 116.94 118.54 3iba h PHE 62 Ca -0.01 -0.04 -0.03 0.00 2.80 0.00 0.00 57.97 60.69 3iba h PHE 62 Cb 0.16 -0.06 -0.00 0.00 2.20 0.00 0.00 35.95 38.25 3iba h PHE 62 CO -0.04 0.48 -0.15 -0.07 -0.60 0.00 0.00 178.31 177.93 3iba h LEU 63 N 0.18 0.00 -0.52 1.54 3.38 -1.19 -1.43 115.31 117.26 3iba h LEU 63 Ca 0.03 0.00 -0.01 0.00 0.09 0.00 0.00 57.88 57.98 3iba h LEU 63 Cb 0.61 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 41.35 3iba h LEU 63 CO 0.04 0.15 -0.07 0.00 0.09 0.00 0.00 178.44 178.66 3iba h ALA 64 N 1.85 0.97 0.00 1.53 0.00 -1.15 -3.33 119.26 119.13 3iba h ALA 64 Ca -0.00 -0.06 0.00 0.00 0.00 0.00 0.00 54.91 54.85 3iba h ALA 64 Cb 0.34 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.12 3iba h ALA 64 CO 0.02 0.09 -0.40 1.33 0.00 0.00 0.00 179.25 180.28 3iba n VAL 65 N -3.14 0.00 -4.33 0.00 0.24 -1.05 -5.03 118.33 105.03 3iba n VAL 65 Ca 0.02 -0.34 -0.32 0.00 -2.04 0.00 0.00 64.34 61.66 3iba n VAL 65 Cb 0.48 0.88 -0.09 0.00 -1.47 0.00 0.00 33.84 33.63 3iba n VAL 65 CO 0.00 0.00 0.00 -0.89 -2.14 0.00 0.00 176.83 173.80 3iba s THR 66 N -1.58 3.95 -0.19 3.34 2.01 -0.57 -5.10 115.64 117.51 3iba s THR 66 Ca 0.01 -0.71 -0.22 0.00 0.31 0.00 0.00 61.69 61.08 3iba s THR 66 Cb 0.03 -2.76 -0.02 0.00 0.01 0.00 0.00 72.50 69.76 3iba s THR 66 CO 0.17 0.35 0.69 -1.58 -0.69 0.00 0.00 174.62 173.57 3iba s GLN 67 N -1.59 4.23 0.05 4.92 0.74 -1.26 -4.82 119.66 121.94 3iba s GLN 67 Ca 0.19 0.73 0.01 0.00 0.05 0.00 0.00 55.36 56.34 3iba s GLN 67 Cb -0.11 -3.58 -0.03 0.00 1.10 0.00 0.00 33.01 30.39 3iba s GLN 67 CO 0.10 -0.27 -0.05 -1.01 -0.55 0.00 0.00 175.29 173.51 3iba s HIS 68 N 2.00 0.59 0.66 1.67 3.76 -1.26 -5.13 115.29 117.57 3iba s HIS 68 Ca 0.31 -0.77 -0.16 0.00 -0.15 0.00 0.00 55.06 54.30 3iba s HIS 68 Cb -0.16 -0.38 -0.00 0.00 1.11 0.00 0.00 32.58 33.15 3iba s HIS 68 CO 0.11 -0.21 1.15 -0.51 -0.85 0.00 0.00 174.74 174.43 3iba s ASP 69 N -2.29 4.95 0.30 1.40 1.01 -1.26 -4.87 116.67 115.91 3iba s ASP 69 Ca -0.01 2.16 0.03 0.00 0.71 0.00 0.00 52.55 55.44 3iba s ASP 69 Cb -0.01 -2.57 0.63 0.00 1.01 0.00 0.00 42.92 41.98 3iba s ASP 69 CO -0.04 -1.74 1.83 -0.08 0.21 0.00 0.00 175.17 175.34 3iba h GLU 70 N 0.19 0.88 -0.03 8.23 4.57 -2.01 -1.08 114.58 125.32 3iba h GLU 70 Ca -0.48 -0.05 -0.11 0.00 -1.18 0.00 0.00 59.36 57.54 3iba h GLU 70 Cb 1.27 -0.20 -0.01 0.00 -0.16 0.00 0.00 28.75 29.65 3iba h GLU 70 CO 0.53 0.58 -0.49 0.00 -1.18 0.00 0.00 179.01 178.45 3iba h ALA 71 N 1.57 1.12 -0.27 2.92 0.00 -1.99 -2.40 119.26 120.20 3iba h ALA 71 Ca 0.51 -0.46 -0.16 0.00 0.00 0.00 0.00 54.91 54.80 3iba h ALA 71 Cb 0.61 -0.08 -0.01 0.00 0.00 0.00 0.00 17.79 18.31 3iba h ALA 71 CO -0.28 0.63 -0.47 1.15 0.00 0.00 0.00 179.25 180.28 3iba h THR 72 N 0.06 1.29 -0.91 0.00 2.02 -1.60 -1.53 112.91 112.25 3iba h THR 72 Ca -0.00 -1.66 -0.01 0.00 0.77 0.00 0.00 66.41 65.51 3iba h THR 72 Cb 0.90 1.58 -0.04 0.00 -1.74 0.00 0.00 68.15 68.85 3iba h THR 72 CO 0.07 0.53 0.53 0.11 0.37 0.00 0.00 175.52 177.13 3iba h LYS 73 N 0.57 1.25 -0.28 6.66 1.57 -1.14 -0.80 116.57 124.40 3iba h LYS 73 Ca 0.03 -0.13 -0.11 0.00 -1.87 0.00 0.00 60.65 58.57 3iba h LYS 73 Cb 1.03 -0.25 -0.01 0.00 0.08 0.00 0.00 32.23 33.07 3iba h LYS 73 CO 0.10 0.89 -0.29 0.93 -0.57 0.00 0.00 179.45 180.51 3iba h GLU 74 N 1.26 0.57 -0.14 3.15 5.08 -1.31 -2.34 114.58 120.86 3iba h GLU 74 Ca 0.32 -0.24 -0.02 0.00 -1.00 0.00 0.00 59.36 58.43 3iba h GLU 74 Cb -0.02 -0.02 -0.01 0.00 0.50 0.00 0.00 28.75 29.20 3iba h GLU 74 CO -0.06 0.80 0.02 -0.09 -1.00 0.00 0.00 179.01 178.69 3iba h ARG 75 N 0.50 0.23 -0.55 2.33 2.43 -0.79 -2.39 114.38 116.14 3iba h ARG 75 Ca 0.06 -0.06 -0.08 0.00 -0.81 0.00 0.00 59.98 59.09 3iba h ARG 75 Cb 0.76 -0.03 -0.02 0.00 -0.42 0.00 0.00 29.97 30.26 3iba h ARG 75 CO 0.06 0.42 0.04 0.82 -1.51 0.00 0.00 179.97 179.80 3iba h ILE 76 N 0.01 1.26 -0.57 1.20 2.04 -1.13 -0.43 117.51 119.89 3iba h ILE 76 Ca 0.04 -1.05 -0.07 0.00 1.00 0.00 0.00 64.86 64.78 3iba h ILE 76 Cb 0.30 0.86 -0.02 0.00 -0.74 0.00 0.00 36.82 37.21 3iba h ILE 76 CO 0.00 0.38 0.06 -0.07 0.00 0.00 0.00 178.15 178.52 3iba h LEU 77 N 0.82 0.89 -0.50 1.44 3.38 -1.46 0.06 115.31 119.95 3iba h LEU 77 Ca 0.16 -0.21 -0.15 0.00 0.09 0.00 0.00 57.88 57.78 3iba h LEU 77 Cb 0.48 -0.24 -0.01 0.00 0.09 0.00 0.00 40.66 40.98 3iba h LEU 77 CO 0.02 0.92 -0.34 -0.74 0.09 0.00 0.00 178.44 178.39 3iba h HIS 78 N 0.88 1.02 -0.57 1.13 2.76 -1.26 -2.27 115.15 116.84 3iba h HIS 78 Ca 0.17 -0.28 -0.01 0.00 -2.20 0.00 0.00 60.37 58.05 3iba h HIS 78 Cb 0.43 -0.22 -0.03 0.00 1.55 0.00 0.00 27.41 29.14 3iba h HIS 78 CO 0.03 1.08 0.30 -0.44 -1.30 0.00 0.00 177.93 177.59 3iba h ASP 79 N 0.72 0.72 -0.73 3.26 3.32 -0.75 -1.50 116.42 121.45 3iba h ASP 79 Ca 0.07 -0.10 -0.04 0.00 0.02 0.00 0.00 57.03 56.98 3iba h ASP 79 Cb 0.91 -0.18 -0.03 0.00 0.22 0.00 0.00 39.33 40.24 3iba h ASP 79 CO 0.08 0.62 0.32 0.00 -1.72 0.00 0.00 179.24 178.55 3iba h ALA 80 N 1.13 1.16 -0.32 3.45 0.00 -0.92 0.11 119.26 123.88 3iba h ALA 80 Ca 0.20 -0.17 -0.10 0.00 0.00 0.00 0.00 54.91 54.84 3iba h ALA 80 Cb 0.07 -0.30 -0.01 0.00 0.00 0.00 0.00 17.79 17.55 3iba h ALA 80 CO -0.03 0.62 -0.18 0.00 0.00 0.00 0.00 179.25 179.65 3iba h VAL 82 N 0.45 1.24 -0.35 0.00 2.07 -1.06 -1.08 116.25 117.53 3iba h VAL 82 Ca 0.07 -0.83 -0.02 0.00 0.82 0.00 0.00 66.70 66.73 3iba h VAL 82 Cb 0.72 1.30 -0.02 0.00 -1.52 0.00 0.00 31.29 31.78 3iba h VAL 82 CO 0.05 0.26 0.14 1.23 0.02 0.00 0.00 177.57 179.28 3iba h GLY 83 N 0.22 0.52 1.17 2.17 0.00 -0.80 -1.67 103.07 104.68 3iba h GLY 83 Ca 0.07 -0.24 -0.10 0.00 0.00 0.00 0.00 47.33 47.07 3iba h GLY 83 CO 0.01 0.23 -0.05 -1.33 0.00 0.00 0.00 176.54 175.39 3iba h GLY 84 N 0.64 1.06 2.00 4.60 0.00 -0.64 -3.09 103.07 107.64 3iba h GLY 84 Ca 0.12 -0.80 -0.10 0.00 0.00 0.00 0.00 47.33 46.55 3iba h GLY 84 CO -0.01 0.74 -0.49 1.49 0.00 0.00 0.00 176.54 178.27 3iba h TRP 85 N 0.89 0.00 -1.00 5.60 4.06 -0.75 -2.34 115.95 122.42 3iba h TRP 85 Ca 0.15 0.00 0.04 0.00 2.06 0.00 0.00 58.89 61.14 3iba h TRP 85 Cb 0.59 0.00 -0.06 0.00 -1.00 0.00 0.00 29.16 28.70 3iba h TRP 85 CO 0.04 0.49 0.65 0.52 -3.56 0.00 0.00 178.44 176.58 3iba h MET 86 N 0.00 1.21 -0.03 0.49 2.86 -1.24 0.92 114.93 119.13 3iba h MET 86 Ca -0.00 -0.07 -0.25 0.00 -2.06 0.00 0.00 59.70 57.31 3iba h MET 86 Cb 1.07 -0.27 0.02 0.00 0.06 0.00 0.00 31.60 32.47 3iba h MET 86 CO 0.06 0.80 -0.95 0.82 1.06 0.00 0.00 176.91 178.70 3iba h ILE 87 N 1.24 1.29 -0.69 -1.22 2.04 -1.48 -1.18 117.51 117.52 3iba h ILE 87 Ca 0.40 -2.17 -0.04 0.00 1.00 0.00 0.00 64.86 64.06 3iba h ILE 87 Cb 0.03 2.31 -0.03 0.00 -0.74 0.00 0.00 36.82 38.39 3iba h ILE 87 CO -0.13 0.67 0.29 -0.33 0.00 0.00 0.00 178.15 178.65 3iba h GLU 88 N 0.39 1.01 -0.14 2.37 4.39 -1.21 0.25 114.58 121.63 3iba h GLU 88 Ca -0.11 -0.16 -0.15 0.00 0.34 0.00 0.00 59.36 59.28 3iba h GLU 88 Cb 1.60 -0.18 -0.01 0.00 -0.10 0.00 0.00 28.75 30.07 3iba h GLU 88 CO 0.19 0.81 -0.54 0.74 -1.16 0.00 0.00 179.01 179.05 3iba h PHE 89 N 0.99 0.51 -0.35 4.33 -1.00 -0.84 -1.26 116.94 119.32 3iba h PHE 89 Ca 0.23 -0.18 -0.16 0.00 2.81 0.00 0.00 57.97 60.68 3iba h PHE 89 Cb 0.17 -0.10 -0.01 0.00 3.61 0.00 0.00 35.95 39.62 3iba h PHE 89 CO 0.01 0.86 -0.40 1.25 -1.61 0.00 0.00 178.31 178.42 3iba h LEU 90 N 0.31 0.92 -0.46 1.54 5.85 -0.65 -1.86 115.31 120.97 3iba h LEU 90 Ca 0.01 -0.42 -0.03 0.00 0.84 0.00 0.00 57.88 58.28 3iba h LEU 90 Cb 1.05 -0.26 -0.02 0.00 0.37 0.00 0.00 40.66 41.80 3iba h LEU 90 CO 0.09 1.20 0.17 -0.61 -0.34 0.00 0.00 178.44 178.95 3iba h GLN 91 N 0.70 0.70 -0.61 1.25 4.15 -0.51 -2.75 115.11 118.03 3iba h GLN 91 Ca 0.05 -0.13 0.07 0.00 0.77 0.00 0.00 58.65 59.41 3iba h GLN 91 Cb 0.98 -0.11 -0.06 0.00 0.21 0.00 0.00 27.48 28.50 3iba h GLN 91 CO 0.09 0.64 0.28 0.00 -1.93 0.00 0.00 178.83 177.92 3iba h ALA 92 N 1.02 0.80 -0.38 3.38 0.00 -1.09 0.26 119.26 123.25 3iba h ALA 92 Ca 0.15 0.05 0.07 0.00 0.00 0.00 0.00 54.91 55.18 3iba h ALA 92 Cb 0.22 -0.03 -0.06 0.00 0.00 0.00 0.00 17.79 17.91 3iba h ALA 92 CO -0.01 -0.10 0.00 1.25 0.00 0.00 0.00 179.25 180.40 3iba h HIS 93 N 0.52 -0.02 -0.09 0.00 -0.00 -1.23 -1.22 115.15 113.12 3iba h HIS 93 Ca 0.29 0.03 -0.16 0.00 -0.00 0.00 0.00 60.37 60.53 3iba h HIS 93 Cb 0.27 0.07 -0.01 0.00 -0.00 0.00 0.00 27.41 27.74 3iba h HIS 93 CO -0.12 -0.07 -0.63 1.88 -0.00 0.00 0.00 177.93 178.98 3iba h TYR 94 N 0.11 0.42 -0.62 5.26 0.05 -1.02 -2.91 116.97 118.26 3iba h TYR 94 Ca 0.19 -0.17 -0.07 0.00 0.05 0.00 0.00 58.73 58.73 3iba h TYR 94 Cb 0.26 -0.07 -0.02 0.00 1.01 0.00 0.00 36.73 37.90 3iba h TYR 94 CO -0.26 0.87 0.11 -0.07 -1.05 0.00 0.00 178.16 177.76 3iba h LEU 95 N 0.24 0.97 -0.20 3.88 4.07 -0.28 0.87 115.31 124.86 3iba h LEU 95 Ca -0.01 -0.26 -0.01 0.00 0.08 0.00 0.00 57.88 57.68 3iba h LEU 95 Cb 1.17 -0.26 -0.01 0.00 1.08 0.00 0.00 40.66 42.64 3iba h LEU 95 CO 0.10 0.98 0.10 0.58 -1.08 0.00 0.00 178.44 179.12 3iba h VAL 96 N 0.93 1.13 -0.11 1.22 2.07 -1.17 -2.08 116.25 118.23 3iba h VAL 96 Ca 0.19 -0.38 -0.22 0.00 0.82 0.00 0.00 66.70 67.11 3iba h VAL 96 Cb 0.42 1.02 0.01 0.00 -1.52 0.00 0.00 31.29 31.22 3iba h VAL 96 CO 0.01 0.13 -0.80 -0.33 0.02 0.00 0.00 177.57 176.60 3iba h GLU 97 N 0.19 0.65 -0.82 1.57 4.39 -1.49 -3.23 114.58 115.83 3iba h GLU 97 Ca 0.07 -0.55 0.04 0.00 0.34 0.00 0.00 59.36 59.26 3iba h GLU 97 Cb 0.12 0.12 -0.05 0.00 -0.10 0.00 0.00 28.75 28.84 3iba h GLU 97 CO -0.01 1.17 0.52 0.22 -1.16 0.00 0.00 179.01 179.75 3iba h ASP 98 N 0.43 0.85 -0.52 1.42 3.58 -0.78 -2.10 116.42 119.31 3iba h ASP 98 Ca -0.05 0.00 -0.06 0.00 0.42 0.00 0.00 57.03 57.34 3iba h ASP 98 Cb 1.41 -0.18 -0.03 0.00 1.72 0.00 0.00 39.33 42.26 3iba h ASP 98 CO 0.15 0.58 0.11 0.44 -2.88 0.00 0.00 179.24 177.64 3iba h ASP 99 N 1.00 0.84 -0.11 2.28 3.32 -1.41 -0.37 116.42 121.97 3iba h ASP 99 Ca 0.34 -0.17 -0.01 0.00 0.02 0.00 0.00 57.03 57.21 3iba h ASP 99 Cb 0.05 -0.22 -0.00 0.00 0.22 0.00 0.00 39.33 39.38 3iba h ASP 99 CO -0.13 0.84 0.02 0.40 -1.72 0.00 0.00 179.24 178.65 3iba h ILE 100 N 0.85 1.21 -0.38 0.35 2.04 -1.51 -0.16 117.51 119.92 3iba h ILE 100 Ca 0.18 -0.65 -0.06 0.00 1.00 0.00 0.00 64.86 65.33 3iba h ILE 100 Cb 0.35 1.44 -0.02 0.00 -0.74 0.00 0.00 36.82 37.85 3iba h ILE 100 CO 0.00 0.19 -0.02 0.24 0.00 0.00 0.00 178.15 178.56 3iba h MET 101 N -0.04 0.60 0.00 2.37 2.86 -1.13 -2.81 114.93 116.78 3iba h MET 101 Ca 0.03 -0.15 0.00 0.00 -2.06 0.00 0.00 59.70 57.53 3iba h MET 101 Cb 0.27 -0.08 0.00 0.00 0.06 0.00 0.00 31.60 31.85 3iba h MET 101 CO 0.00 0.64 -0.61 -0.25 1.06 0.00 0.00 176.91 177.75 3iba n ASP 102 N -4.25 0.59 -2.82 1.22 8.00 -0.17 -4.97 116.55 114.14 3iba n ASP 102 Ca 0.02 -0.33 -0.17 0.00 0.71 0.00 0.00 54.79 55.02 3iba n ASP 102 Cb 0.27 0.38 0.06 0.00 -0.02 0.00 0.00 41.12 41.82 3iba n ASP 102 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 3iba n GLY 103 N 1.48 -0.17 3.86 0.44 0.00 -0.22 -4.95 105.19 105.64 3iba n GLY 103 Ca 0.05 0.01 -0.31 0.00 0.00 0.00 0.00 46.02 45.76 3iba n GLY 103 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 3iba s SER 104 N -3.45 6.32 -0.23 1.61 0.01 -0.33 -5.03 113.70 112.59 3iba s SER 104 Ca 0.32 1.48 -0.10 0.00 1.31 0.00 0.00 55.95 58.95 3iba s SER 104 Cb -0.14 -2.48 -0.10 0.00 0.21 0.00 0.00 66.02 63.50 3iba s SER 104 CO 0.55 -0.81 -0.29 0.52 0.41 0.00 0.00 173.24 173.62 3iba n VAL 105 N -2.40 1.27 -4.43 3.43 0.31 -1.26 -4.76 118.33 110.48 3iba n VAL 105 Ca 0.06 -0.34 -0.22 0.00 -0.01 0.00 0.00 64.34 63.84 3iba n VAL 105 Cb 0.54 -1.76 -0.13 0.00 -0.91 0.00 0.00 33.84 31.57 3iba n VAL 105 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 3iba s MET 106 N -2.42 1.07 -0.13 5.55 0.23 -1.26 -0.88 119.30 121.45 3iba s MET 106 Ca -0.32 -0.84 0.00 0.00 -1.03 0.00 0.00 55.69 53.50 3iba s MET 106 Cb 0.12 -1.12 0.02 0.00 -1.53 0.00 0.00 34.83 32.32 3iba s MET 106 CO 0.42 0.28 -0.12 0.50 -2.03 0.00 0.00 175.02 174.07 3iba s ARG 107 N -1.21 2.01 -0.87 3.16 6.06 0.19 -4.15 118.95 124.15 3iba s ARG 107 Ca 0.03 -0.45 -0.17 0.00 -2.50 0.00 0.00 55.73 52.65 3iba s ARG 107 Cb -0.08 -1.90 0.02 0.00 0.06 0.00 0.00 34.95 33.05 3iba s ARG 107 CO 0.02 -0.23 0.53 2.89 -2.50 0.00 0.00 175.30 176.00 3iba n ARG 108 N 4.79 -0.74 0.00 5.12 1.85 -0.44 -2.19 116.66 125.05 3iba n ARG 108 Ca -0.16 0.23 0.00 0.00 -1.00 0.00 0.00 57.85 56.92 3iba n ARG 108 Cb 0.50 -1.83 0.00 0.00 -1.05 0.00 0.00 32.46 30.08 3iba n ARG 108 CO 0.00 0.00 0.00 0.41 -0.01 0.00 0.00 177.63 178.03 3iba n GLY 109 N -1.71 2.85 3.40 2.89 0.00 -0.27 -4.99 105.19 107.37 3iba n GLY 109 Ca -0.17 0.00 -0.23 0.00 0.00 0.00 0.00 46.02 45.62 3iba n GLY 109 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3iba s LYS 110 N -0.06 1.49 0.50 1.61 1.02 -0.93 -5.10 119.74 118.27 3iba s LYS 110 Ca 0.00 -1.61 -0.22 0.00 0.02 0.00 0.00 55.97 54.17 3iba s LYS 110 Cb 0.00 -1.55 -0.08 0.00 -0.52 0.00 0.00 37.83 35.68 3iba s LYS 110 CO 0.00 0.30 0.96 -2.30 -0.92 0.00 0.00 175.35 173.39 3iba n PRO 111 N -0.20 1.14 -1.54 -1.68 -0.02 -1.26 0.56 135.00 132.00 3iba n PRO 111 Ca -0.09 0.42 -0.37 0.00 -2.02 0.00 0.00 63.50 61.44 3iba n PRO 111 Cb 0.59 -2.07 0.07 0.00 -0.02 0.00 0.00 33.50 32.07 3iba n PRO 111 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 3iba h TRP 113 N 0.19 0.50 0.00 0.00 2.91 -1.92 0.27 115.95 117.91 3iba h TRP 113 Ca -0.49 0.03 0.00 0.00 1.13 0.00 0.00 58.89 59.57 3iba h TRP 113 Cb 1.35 -0.11 0.00 0.00 -0.51 0.00 0.00 29.16 29.89 3iba h TRP 113 CO 0.39 0.10 0.00 0.10 -1.03 0.00 0.00 178.44 177.99 3iba h TYR 114 N 0.46 0.00 0.00 2.65 -0.00 -1.89 -2.88 116.97 115.32 3iba h TYR 114 Ca 0.38 0.00 -0.08 0.00 -0.00 0.00 0.00 58.73 59.03 3iba h TYR 114 Cb 0.52 0.00 -0.01 0.00 -0.00 0.00 0.00 36.73 37.24 3iba h TYR 114 CO -0.16 0.00 -0.37 0.00 -0.00 0.00 0.00 178.16 177.63 3iba h ARG 115 N 0.00 0.00 -6.38 0.10 2.47 -1.27 -3.12 114.38 106.17 3iba h ARG 115 Ca 0.00 0.00 -0.64 0.00 -1.26 0.00 0.00 59.98 58.08 3iba h ARG 115 Cb 0.43 0.00 0.07 0.00 -1.65 0.00 0.00 29.97 28.82 3iba h ARG 115 CO 0.00 0.37 0.46 1.19 0.56 0.00 0.00 179.97 182.55 3iba n PHE 116 N -3.25 1.65 -0.29 3.04 3.01 -1.09 -4.86 117.46 115.68 3iba n PHE 116 Ca 0.02 0.56 -0.01 0.00 1.01 0.00 0.00 57.45 59.03 3iba n PHE 116 Cb 0.63 -2.36 0.11 0.00 -0.01 0.00 0.00 39.48 37.85 3iba n PHE 116 CO 0.00 0.00 0.00 -1.35 1.01 0.00 0.00 176.76 176.42 3iba h PRO 117 N 4.23 0.95 -0.50 -1.08 0.11 -1.90 -2.01 132.00 131.80 3iba h PRO 117 Ca -0.45 -0.06 0.00 0.00 0.11 0.00 0.00 66.00 65.60 3iba h PRO 117 Cb 1.32 -0.22 0.00 0.00 0.11 0.00 0.00 31.00 32.21 3iba h PRO 117 CO 0.76 0.63 0.00 0.41 -0.21 0.00 0.00 178.00 179.59 3iba n GLY 118 N -1.32 1.01 0.74 -0.55 0.00 -1.26 -4.37 105.19 99.44 3iba n GLY 118 Ca 0.10 -0.33 -0.01 0.00 0.00 0.00 0.00 46.02 45.79 3iba n GLY 118 CO 0.00 0.00 0.00 -0.62 0.00 0.00 0.00 173.32 172.70 3iba n VAL 119 N 0.30 0.49 -1.18 1.61 0.31 -0.78 -5.07 118.33 114.01 3iba n VAL 119 Ca 0.10 0.21 0.15 0.00 -0.01 0.00 0.00 64.34 64.79 3iba n VAL 119 Cb 0.39 -1.39 -0.07 0.00 -0.91 0.00 0.00 33.84 31.86 3iba n VAL 119 CO 0.00 0.00 0.00 0.35 -1.32 0.00 0.00 176.83 175.86 3iba n THR 120 N -2.98 -0.43 -0.29 2.52 -2.24 -1.03 -3.52 114.28 106.32 3iba n THR 120 Ca -0.01 0.61 0.01 0.00 -2.27 0.00 0.00 64.05 62.39 3iba n THR 120 Cb 0.05 -1.01 0.14 0.00 -2.10 0.00 0.00 70.33 67.42 3iba n THR 120 CO 0.00 0.00 0.00 0.74 -0.57 0.00 0.00 175.07 175.24 3iba h THR 121 N -1.15 0.97 -0.53 4.28 2.02 -1.93 -2.19 112.91 114.38 3iba h THR 121 Ca -0.12 -0.29 0.10 0.00 0.77 0.00 0.00 66.41 66.87 3iba h THR 121 Cb 1.12 0.06 -0.11 0.00 -1.74 0.00 0.00 68.15 67.49 3iba h THR 121 CO 0.05 0.15 -0.25 -0.61 0.37 0.00 0.00 175.52 175.24 3iba h GLN 122 N 0.84 -0.12 0.01 6.66 4.15 -1.95 -2.03 115.11 122.68 3iba h GLN 122 Ca 0.37 0.01 -0.20 0.00 0.77 0.00 0.00 58.65 59.60 3iba h GLN 122 Cb 0.25 0.03 -0.02 0.00 0.21 0.00 0.00 27.48 27.95 3iba h GLN 122 CO -0.20 -0.08 -0.92 0.00 -1.93 0.00 0.00 178.83 175.69 3iba h ALA 124 N 1.01 1.14 -0.35 0.00 0.00 -0.74 -1.19 119.26 119.13 3iba h ALA 124 Ca -0.03 -0.33 0.01 0.00 0.00 0.00 0.00 54.91 54.56 3iba h ALA 124 Cb 1.60 -0.12 -0.02 0.00 0.00 0.00 0.00 17.79 19.25 3iba h ALA 124 CO 0.13 0.54 0.21 0.82 0.00 0.00 0.00 179.25 180.95 3iba h ILE 125 N 0.42 1.05 -0.09 0.00 2.04 -1.54 -1.28 117.51 118.10 3iba h ILE 125 Ca 0.06 -0.15 -0.16 0.00 1.00 0.00 0.00 64.86 65.62 3iba h ILE 125 Cb 0.63 0.58 -0.01 0.00 -0.74 0.00 0.00 36.82 37.28 3iba h ILE 125 CO 0.04 0.08 -0.64 -1.13 0.00 0.00 0.00 178.15 176.50 3iba h ASN 126 N 0.43 0.40 -0.78 1.72 -1.24 -1.69 -2.59 115.58 111.84 3iba h ASN 126 Ca 0.14 -0.24 -0.01 0.00 0.71 0.00 0.00 56.30 56.90 3iba h ASN 126 Cb -0.01 -0.12 -0.04 0.00 0.73 0.00 0.00 38.32 38.89 3iba h ASN 126 CO -0.06 0.94 0.46 0.44 -1.29 0.00 0.00 177.43 177.92 3iba h ASP 127 N 0.25 0.95 -0.58 1.15 3.32 -1.02 0.22 116.42 120.72 3iba h ASP 127 Ca -0.01 -0.07 -0.02 0.00 0.02 0.00 0.00 57.03 56.94 3iba h ASP 127 Cb 1.18 -0.24 -0.03 0.00 0.22 0.00 0.00 39.33 40.46 3iba h ASP 127 CO 0.11 0.74 0.27 1.23 -1.72 0.00 0.00 179.24 179.87 3iba h GLY 128 N 1.08 0.91 1.01 2.75 0.00 -1.17 -1.60 103.07 106.05 3iba h GLY 128 Ca 0.28 -0.46 -0.01 0.00 0.00 0.00 0.00 47.33 47.14 3iba h GLY 128 CO -0.05 0.44 0.45 -2.22 0.00 0.00 0.00 176.54 175.15 3iba h ILE 129 N 0.79 1.22 -0.92 2.60 2.04 -1.08 -2.41 117.51 119.75 3iba h ILE 129 Ca 0.20 -0.50 0.02 0.00 1.00 0.00 0.00 64.86 65.57 3iba h ILE 129 Cb 0.14 0.18 -0.05 0.00 -0.74 0.00 0.00 36.82 36.35 3iba h ILE 129 CO -0.02 0.23 0.61 0.40 0.00 0.00 0.00 178.15 179.37 3iba h ILE 130 N 1.04 1.20 -0.75 -0.67 2.04 -0.74 -1.79 117.51 117.84 3iba h ILE 130 Ca 0.27 -0.42 -0.00 0.00 1.00 0.00 0.00 64.86 65.71 3iba h ILE 130 Cb -0.01 -0.12 -0.04 0.00 -0.74 0.00 0.00 36.82 35.91 3iba h ILE 130 CO -0.05 0.22 0.45 -0.07 0.00 0.00 0.00 178.15 178.70 3iba h LEU 131 N 1.21 0.90 -0.61 1.44 3.38 -0.81 -0.34 115.31 120.49 3iba h LEU 131 Ca 0.35 -0.07 -0.11 0.00 0.09 0.00 0.00 57.88 58.14 3iba h LEU 131 Cb -0.08 -0.23 -0.02 0.00 0.09 0.00 0.00 40.66 40.42 3iba h LEU 131 CO -0.09 0.70 -0.12 0.50 0.09 0.00 0.00 178.44 179.52 3iba h LYS 132 N 1.02 0.98 -0.54 1.13 3.64 -1.31 -3.10 116.57 118.39 3iba h LYS 132 Ca 0.27 -0.36 -0.05 0.00 -1.27 0.00 0.00 60.65 59.24 3iba h LYS 132 Cb -0.03 -0.06 -0.03 0.00 -0.41 0.00 0.00 32.23 31.70 3iba h LYS 132 CO -0.05 1.03 0.14 1.03 -2.27 0.00 0.00 179.45 179.33 3iba h SER 133 N 0.87 0.76 -0.14 4.20 0.87 -0.74 -2.55 113.55 116.82 3iba h SER 133 Ca 0.14 -0.13 -0.01 0.00 -1.23 0.00 0.00 61.79 60.56 3iba h SER 133 Cb 0.67 -0.20 -0.01 0.00 -0.44 0.00 0.00 62.40 62.42 3iba h SER 133 CO 0.05 0.75 0.07 -0.50 -0.53 0.00 0.00 176.83 176.67 3iba h TRP 134 N 0.80 0.21 -0.70 2.24 6.55 -1.00 -2.53 115.95 121.52 3iba h TRP 134 Ca 0.18 0.00 -0.03 0.00 0.95 0.00 0.00 58.89 59.99 3iba h TRP 134 Cb 0.28 -0.07 -0.03 0.00 -0.86 0.00 0.00 29.16 28.48 3iba h TRP 134 CO 0.02 0.16 0.31 1.79 -1.05 0.00 0.00 178.44 179.67 3iba h THR 135 N 0.22 1.23 -0.01 1.49 1.35 -1.46 -0.40 112.91 115.34 3iba h THR 135 Ca 0.06 -0.69 -0.22 0.00 -0.55 0.00 0.00 66.41 65.01 3iba h THR 135 Cb 0.03 0.36 0.00 0.00 -1.73 0.00 0.00 68.15 66.82 3iba h THR 135 CO -0.01 0.28 -0.93 1.56 -0.25 0.00 0.00 175.52 176.18 3iba h GLN 136 N 1.00 0.43 -0.67 4.72 1.08 -1.54 -2.33 115.11 117.80 3iba h GLN 136 Ca 0.24 -0.45 -0.01 0.00 -1.45 0.00 0.00 58.65 56.98 3iba h GLN 136 Cb 0.14 0.12 -0.03 0.00 -0.05 0.00 0.00 27.48 27.67 3iba h GLN 136 CO -0.03 1.11 0.37 0.82 -0.95 0.00 0.00 178.83 180.15 3iba h ILE 137 N 0.25 1.21 -0.00 2.54 1.08 -1.17 -2.09 117.51 119.32 3iba h ILE 137 Ca -0.08 -0.52 0.02 0.00 -0.39 0.00 0.00 64.86 63.89 3iba h ILE 137 Cb 1.56 0.34 -0.03 0.00 -3.07 0.00 0.00 36.82 35.62 3iba h ILE 137 CO 0.16 0.23 -0.13 0.24 -0.69 0.00 0.00 178.15 177.96 3iba h MET 138 N 0.91 -0.20 0.17 2.37 2.86 -1.04 -2.53 114.93 117.47 3iba h MET 138 Ca 0.23 0.01 -0.01 0.00 -2.06 0.00 0.00 59.70 57.88 3iba h MET 138 Cb 0.04 0.05 0.00 0.00 0.06 0.00 0.00 31.60 31.75 3iba h MET 138 CO -0.04 -0.14 -0.08 0.00 1.06 0.00 0.00 176.91 177.72 3iba h ALA 139 N 0.75 -0.22 -0.31 6.32 0.00 -1.24 -0.30 119.26 124.26 3iba h ALA 139 Ca 0.05 -0.09 -0.04 0.00 0.00 0.00 0.00 54.91 54.83 3iba h ALA 139 Cb 0.27 0.09 -0.02 0.00 0.00 0.00 0.00 17.79 18.13 3iba h ALA 139 CO -0.13 -0.57 0.03 -1.49 0.00 0.00 0.00 179.25 177.09 3iba h TRP 140 N -0.33 0.47 0.03 0.00 4.06 -1.44 0.10 115.95 118.84 3iba h TRP 140 Ca -0.02 -0.03 -0.00 0.00 2.06 0.00 0.00 58.89 60.89 3iba h TRP 140 Cb 0.26 -0.14 0.00 0.00 -1.00 0.00 0.00 29.16 28.28 3iba h TRP 140 CO -0.03 0.44 -0.01 1.25 -3.56 0.00 0.00 178.44 176.52 3iba h HIS 141 N 0.45 -0.03 0.12 0.49 2.76 -1.35 -3.26 115.15 114.33 3iba h HIS 141 Ca 0.10 -0.00 -0.28 0.00 -2.20 0.00 0.00 60.37 58.00 3iba h HIS 141 Cb 0.24 0.01 0.01 0.00 1.55 0.00 0.00 27.41 29.22 3iba h HIS 141 CO 0.01 0.57 -1.22 1.88 -1.30 0.00 0.00 177.93 177.87 3iba h TYR 142 N -0.96 0.61 -0.63 5.26 -1.99 -1.05 -3.32 116.97 114.90 3iba h TYR 142 Ca -0.00 -0.42 -0.25 0.00 2.00 0.00 0.00 58.73 60.05 3iba h TYR 142 Cb 0.62 -0.04 -0.15 0.00 2.00 0.00 0.00 36.73 39.16 3iba h TYR 142 CO 0.16 1.31 0.23 1.19 -0.00 0.00 0.00 178.16 181.05 3iba n PHE 143 N -3.61 2.02 -0.05 4.88 0.99 0.35 -4.77 117.46 117.26 3iba n PHE 143 Ca -0.10 -1.43 -0.08 0.00 -0.00 0.00 0.00 57.45 55.84 3iba n PHE 143 Cb 1.00 -0.65 -0.02 0.00 -1.00 0.00 0.00 39.48 38.81 3iba n PHE 143 CO 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 176.76 176.76 3iba h ALA 144 N 1.66 0.10 -0.57 4.37 0.00 -1.64 -2.72 119.26 120.46 3iba h ALA 144 Ca 0.31 0.09 0.00 0.00 0.00 0.00 0.00 54.91 55.31 3iba h ALA 144 Cb 2.16 0.26 0.00 0.00 0.00 0.00 0.00 17.79 20.21 3iba h ALA 144 CO 0.66 -0.51 0.00 -0.40 0.00 0.00 0.00 179.25 179.00 3iba n ASP 145 N -5.27 3.54 -4.75 0.00 3.85 -1.26 -4.98 116.55 107.68 3iba n ASP 145 Ca -0.01 -1.99 -0.40 0.00 -0.71 0.00 0.00 54.79 51.69 3iba n ASP 145 Cb 0.19 -0.38 -0.06 0.00 -1.35 0.00 0.00 41.12 39.52 3iba n ASP 145 CO 0.00 0.00 0.00 -0.13 -1.01 0.00 0.00 177.20 176.06 3iba s ARG 146 N -1.25 4.80 0.55 0.11 1.81 -1.03 -4.96 118.95 118.98 3iba s ARG 146 Ca 0.43 1.51 0.33 0.00 -1.72 0.00 0.00 55.73 56.28 3iba s ARG 146 Cb 0.23 -3.21 1.50 0.00 -0.45 0.00 0.00 34.95 33.03 3iba s ARG 146 CO 0.31 0.45 2.05 -1.35 -0.68 0.00 0.00 175.30 176.08 3iba h PRO 147 N 3.98 0.00 -0.01 3.54 0.11 -1.93 -2.85 132.00 134.84 3iba h PRO 147 Ca -0.45 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.66 3iba h PRO 147 Cb 1.20 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.31 3iba h PRO 147 CO 0.67 0.06 -0.10 1.97 -0.21 0.00 0.00 178.00 180.40 3iba n PHE 148 N -3.24 0.00 -0.04 0.65 1.16 -1.26 -4.47 117.46 110.26 3iba n PHE 148 Ca -0.01 0.00 -0.08 0.00 -1.87 0.00 0.00 57.45 55.50 3iba n PHE 148 Cb 0.27 -0.08 -0.02 0.00 -1.61 0.00 0.00 39.48 38.04 3iba n PHE 148 CO 0.00 0.00 0.00 1.25 -1.87 0.00 0.00 176.76 176.14 3iba h LEU 149 N 1.31 -0.42 -0.39 5.98 5.85 -1.76 0.98 115.31 126.86 3iba h LEU 149 Ca 0.00 0.10 0.04 0.00 0.84 0.00 0.00 57.88 58.85 3iba h LEU 149 Cb 0.41 0.23 -0.04 0.00 0.37 0.00 0.00 40.66 41.62 3iba h LEU 149 CO 0.00 -0.17 0.17 0.11 -0.34 0.00 0.00 178.44 178.21 3iba h LYS 150 N -0.11 0.34 -0.38 1.25 1.79 -1.84 -1.43 116.57 116.19 3iba h LYS 150 Ca 0.12 -0.02 -0.14 0.00 -2.18 0.00 0.00 60.65 58.43 3iba h LYS 150 Cb 0.30 -0.08 -0.01 0.00 -1.58 0.00 0.00 32.23 30.86 3iba h LYS 150 CO -0.29 0.22 -0.32 -0.44 -1.08 0.00 0.00 179.45 177.54 3iba h ASP 151 N 0.35 0.88 -0.07 0.86 3.32 -1.76 -2.22 116.42 117.77 3iba h ASP 151 Ca 0.17 -0.37 -0.00 0.00 0.02 0.00 0.00 57.03 56.85 3iba h ASP 151 Cb 0.11 -0.25 -0.00 0.00 0.22 0.00 0.00 39.33 39.41 3iba h ASP 151 CO -0.14 1.13 0.04 0.25 -1.72 0.00 0.00 179.24 178.79 3iba h LEU 152 N 0.71 0.09 -1.01 1.55 6.46 -0.62 -1.47 115.31 121.02 3iba h LEU 152 Ca 0.07 -0.11 -0.07 0.00 -0.12 0.00 0.00 57.88 57.66 3iba h LEU 152 Cb 0.88 -0.02 -0.02 0.00 -0.73 0.00 0.00 40.66 40.76 3iba h LEU 152 CO 0.08 0.18 0.01 -0.07 -0.62 0.00 0.00 178.44 178.02 3iba h LEU 153 N 0.00 0.69 -0.28 2.25 3.38 -1.26 -0.51 115.31 119.58 3iba h LEU 153 Ca 0.03 -0.15 -0.07 0.00 0.09 0.00 0.00 57.88 57.77 3iba h LEU 153 Cb 0.11 -0.18 -0.01 0.00 0.09 0.00 0.00 40.66 40.67 3iba h LEU 153 CO -0.00 0.75 -0.11 0.00 0.09 0.00 0.00 178.44 179.16 3iba h LEU 155 N 0.31 0.72 -1.02 0.00 5.85 -1.15 -2.60 115.31 117.41 3iba h LEU 155 Ca 0.06 -0.37 0.07 0.00 0.84 0.00 0.00 57.88 58.48 3iba h LEU 155 Cb 0.62 -0.20 -0.07 0.00 0.37 0.00 0.00 40.66 41.38 3iba h LEU 155 CO 0.04 0.93 0.65 0.15 -0.34 0.00 0.00 178.44 179.86 3iba h PHE 156 N 0.50 1.19 -0.27 1.25 3.04 -1.09 0.24 116.94 121.81 3iba h PHE 156 Ca 0.09 0.03 -0.03 0.00 3.98 0.00 0.00 57.97 62.05 3iba h PHE 156 Cb 0.62 -0.39 -0.01 0.00 2.56 0.00 0.00 35.95 38.73 3iba h PHE 156 CO 0.05 0.61 0.07 0.37 -2.02 0.00 0.00 178.31 177.39 3iba h GLN 157 N 1.16 0.42 -0.46 1.11 -0.00 -1.32 -1.65 115.11 114.38 3iba h GLN 157 Ca 0.43 -0.10 -0.08 0.00 -0.00 0.00 0.00 58.65 58.90 3iba h GLN 157 Cb 0.19 -0.06 -0.02 0.00 0.00 0.00 0.00 27.48 27.59 3iba h GLN 157 CO -0.18 0.52 -0.02 0.87 0.00 0.00 0.00 178.83 180.02 3iba h LYS 158 N 0.26 0.82 -0.40 1.69 1.57 -1.02 -1.54 116.57 117.96 3iba h LYS 158 Ca 0.08 -0.27 -0.03 0.00 -1.87 0.00 0.00 60.65 58.56 3iba h LYS 158 Cb 0.28 -0.07 -0.02 0.00 0.08 0.00 0.00 32.23 32.51 3iba h LYS 158 CO 0.00 0.89 0.15 0.28 -0.57 0.00 0.00 179.45 180.19 3iba h VAL 159 N 0.66 1.20 -0.68 0.50 2.07 -0.99 -1.14 116.25 117.87 3iba h VAL 159 Ca 0.13 -0.64 -0.02 0.00 0.82 0.00 0.00 66.70 66.98 3iba h VAL 159 Cb 0.53 0.88 -0.03 0.00 -1.52 0.00 0.00 31.29 31.15 3iba h VAL 159 CO 0.03 0.23 0.36 -0.78 0.02 0.00 0.00 177.57 177.43 3iba h ASP 160 N 0.50 0.87 -0.40 0.57 3.58 -1.21 -1.79 116.42 118.54 3iba h ASP 160 Ca 0.13 -0.11 -0.03 0.00 0.42 0.00 0.00 57.03 57.44 3iba h ASP 160 Cb 0.22 -0.22 -0.02 0.00 1.72 0.00 0.00 39.33 41.03 3iba h ASP 160 CO -0.01 0.73 0.14 0.22 -2.88 0.00 0.00 179.24 177.44 3iba h TYR 161 N 0.94 0.63 -0.78 0.28 3.20 -1.15 -2.18 116.97 117.92 3iba h TYR 161 Ca 0.24 -0.06 0.06 0.00 3.14 0.00 0.00 58.73 62.11 3iba h TYR 161 Cb 0.07 -0.19 -0.06 0.00 1.54 0.00 0.00 36.73 38.10 3iba h TYR 161 CO -0.00 0.58 0.47 0.00 -1.64 0.00 0.00 178.16 177.57 3iba h ALA 162 N 0.98 1.05 -0.38 1.82 0.00 -0.98 -0.37 119.26 121.38 3iba h ALA 162 Ca 0.13 -0.00 -0.05 0.00 0.00 0.00 0.00 54.91 54.99 3iba h ALA 162 Cb 0.24 -0.20 -0.02 0.00 0.00 0.00 0.00 17.79 17.81 3iba h ALA 162 CO -0.01 0.20 0.06 1.15 0.00 0.00 0.00 179.25 180.65 3iba h THR 163 N 0.87 1.24 -0.70 0.00 2.02 -1.16 0.12 112.91 115.29 3iba h THR 163 Ca 0.34 -0.86 -0.06 0.00 0.77 0.00 0.00 66.41 66.60 3iba h THR 163 Cb 0.15 1.06 -0.03 0.00 -1.74 0.00 0.00 68.15 67.59 3iba h THR 163 CO -0.17 0.29 0.22 0.00 0.37 0.00 0.00 175.52 176.24 3iba h ALA 164 N 0.92 0.92 -0.61 6.16 0.00 -1.04 0.16 119.26 125.76 3iba h ALA 164 Ca 0.12 -0.22 -0.04 0.00 0.00 0.00 0.00 54.91 54.77 3iba h ALA 164 Cb 0.37 -0.27 -0.03 0.00 0.00 0.00 0.00 17.79 17.86 3iba h ALA 164 CO 0.01 0.60 0.23 0.28 0.00 0.00 0.00 179.25 180.37 3iba h VAL 165 N 1.03 1.23 -0.67 0.00 2.07 -0.99 -2.55 116.25 116.37 3iba h VAL 165 Ca 0.23 -0.74 0.00 0.00 0.82 0.00 0.00 66.70 67.01 3iba h VAL 165 Cb 0.30 0.58 -0.03 0.00 -1.52 0.00 0.00 31.29 30.61 3iba h VAL 165 CO -0.01 0.29 0.42 1.23 0.02 0.00 0.00 177.57 179.52 3iba h GLY 166 N 0.85 0.95 1.46 2.17 0.00 -0.12 -2.03 103.07 106.35 3iba h GLY 166 Ca 0.20 -0.38 -0.03 0.00 0.00 0.00 0.00 47.33 47.12 3iba h GLY 166 CO -0.01 0.37 0.15 1.46 0.00 0.00 0.00 176.54 178.50 3iba h GLN 167 N 0.91 0.69 -0.24 4.80 1.08 -0.63 -1.20 115.11 120.51 3iba h GLN 167 Ca 0.24 -0.11 -0.00 0.00 -1.45 0.00 0.00 58.65 57.33 3iba h GLN 167 Cb -0.07 -0.12 -0.01 0.00 -0.05 0.00 0.00 27.48 27.24 3iba h GLN 167 CO -0.05 0.60 0.15 1.98 -0.95 0.00 0.00 178.83 180.56 3iba h MET 168 N 0.67 0.32 -0.72 1.46 4.05 -1.09 -0.01 114.93 119.62 3iba h MET 168 Ca 0.16 -0.03 0.01 0.00 -0.28 0.00 0.00 59.70 59.56 3iba h MET 168 Cb 0.20 -0.07 -0.04 0.00 -0.80 0.00 0.00 31.60 30.89 3iba h MET 168 CO -0.01 0.25 0.47 1.88 0.23 0.00 0.00 176.91 179.73 3iba h TYR 169 N 0.30 0.90 -0.26 1.39 0.99 -0.90 -3.00 116.97 116.39 3iba h TYR 169 Ca 0.09 0.02 -0.05 0.00 2.00 0.00 0.00 58.73 60.79 3iba h TYR 169 Cb 0.00 -0.30 -0.01 0.00 1.00 0.00 0.00 36.73 37.42 3iba h TYR 169 CO -0.05 0.56 -0.04 0.22 -0.00 0.00 0.00 178.16 178.85 3iba h ASP 170 N 0.96 0.49 0.94 3.88 3.58 -1.03 -2.77 116.42 122.48 3iba h ASP 170 Ca 0.27 -0.34 0.00 0.00 0.42 0.00 0.00 57.03 57.37 3iba h ASP 170 Cb -0.10 -0.13 0.00 0.00 1.72 0.00 0.00 39.33 40.82 3iba h ASP 170 CO -0.06 0.72 0.00 0.55 -2.88 0.00 0.00 179.24 177.56 3iba n VAL 171 N -4.56 0.75 -0.80 2.25 3.14 -0.04 -2.69 118.33 116.38 3iba n VAL 171 Ca -0.03 0.08 0.08 0.00 -2.96 0.00 0.00 64.34 61.50 3iba n VAL 171 Cb 0.28 -0.98 0.14 0.00 -1.06 0.00 0.00 33.84 32.22 3iba n VAL 171 CO 0.00 0.00 0.00 0.35 -6.46 0.00 0.00 176.83 170.72 3iba n THR 172 N -2.20 1.75 0.33 1.55 -2.24 -1.14 -4.73 114.28 107.60 3iba n THR 172 Ca 0.03 -1.88 0.14 0.00 -2.27 0.00 0.00 64.05 60.07 3iba n THR 172 Cb 0.29 -0.06 0.38 0.00 -2.10 0.00 0.00 70.33 68.84 3iba n THR 172 CO 0.00 0.00 0.00 0.77 -0.57 0.00 0.00 175.07 175.27 3iba h SER 173 N 0.47 0.00 -0.30 3.42 4.64 -1.27 -3.18 113.55 117.34 3iba h SER 173 Ca 0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 3iba h SER 173 Cb 0.98 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.07 3iba h SER 173 CO 0.04 0.00 0.00 1.15 -0.87 0.00 0.00 176.83 177.15 3iba n MET 174 N -2.85 2.00 -4.29 4.77 0.00 -1.26 -4.73 117.12 110.76 3iba n MET 174 Ca 0.03 -1.52 -0.20 0.00 0.00 0.00 0.00 57.70 56.01 3iba n MET 174 Cb 0.42 -1.41 -0.11 0.00 0.00 0.00 0.00 33.22 32.12 3iba n MET 174 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 175.97 175.97 3iba s ASP 176 N -2.58 7.07 0.20 0.00 1.01 -1.26 -4.88 116.67 116.23 3iba s ASP 176 Ca 0.13 2.22 -0.11 0.00 0.71 0.00 0.00 52.55 55.50 3iba s ASP 176 Cb -0.05 -2.60 0.18 0.00 1.01 0.00 0.00 42.92 41.46 3iba s ASP 176 CO 0.05 -0.39 1.82 0.28 0.21 0.00 0.00 175.17 177.13 3iba h SER 177 N 5.41 0.55 0.54 0.27 0.02 -1.98 -2.21 113.55 116.14 3iba h SER 177 Ca -0.44 0.02 0.00 0.00 -0.84 0.00 0.00 61.79 60.53 3iba h SER 177 Cb 1.21 -0.10 0.00 0.00 0.14 0.00 0.00 62.40 63.66 3iba h SER 177 CO 0.75 0.37 0.00 -0.55 -1.14 0.00 0.00 176.83 176.27 3iba h ASN 178 N 0.68 0.00 -0.24 3.07 -1.07 -2.03 -2.29 115.58 113.69 3iba h ASN 178 Ca 0.26 0.00 0.00 0.00 0.07 0.00 0.00 56.30 56.63 3iba h ASN 178 Cb 0.10 0.00 0.00 0.00 -2.07 0.00 0.00 38.32 36.35 3iba h ASN 178 CO -0.14 0.00 0.00 0.29 0.07 0.00 0.00 177.43 177.65 3iba n LYS 179 N -2.37 2.38 -2.12 4.14 4.76 -0.84 -4.96 118.16 119.15 3iba n LYS 179 Ca 0.01 -2.12 -0.42 0.00 -2.87 0.00 0.00 58.31 52.91 3iba n LYS 179 Cb 0.18 -1.48 -0.03 0.00 -1.84 0.00 0.00 35.03 31.86 3iba n LYS 179 CO 0.00 0.00 0.00 -0.51 -1.37 0.00 0.00 177.40 175.52 3iba s LEU 180 N -1.65 4.32 -0.30 -0.35 1.43 -0.87 -4.94 118.68 116.33 3iba s LEU 180 Ca 0.34 2.21 -0.10 0.00 -1.03 0.00 0.00 54.13 55.55 3iba s LEU 180 Cb 0.21 -3.56 0.15 0.00 0.03 0.00 0.00 46.19 43.02 3iba s LEU 180 CO 0.30 -0.79 0.73 -0.62 0.23 0.00 0.00 176.35 176.20 3iba s ASP 181 N 2.21 -1.04 0.60 2.29 -1.08 -1.26 -5.03 116.67 113.36 3iba s ASP 181 Ca 0.67 1.25 0.30 0.00 -0.52 0.00 0.00 52.55 54.26 3iba s ASP 181 Cb -0.33 2.11 1.85 0.00 -1.46 0.00 0.00 42.92 45.09 3iba s ASP 181 CO 0.28 -0.20 2.25 -0.65 0.52 0.00 0.00 175.17 177.37 3iba h PRO 182 N 7.89 0.00 0.00 4.34 0.11 -2.01 -2.89 132.00 139.44 3iba h PRO 182 Ca -0.18 0.00 -0.18 0.00 0.11 0.00 0.00 66.00 65.75 3iba h PRO 182 Cb 1.12 0.00 -0.03 0.00 0.11 0.00 0.00 31.00 32.20 3iba h PRO 182 CO 0.11 0.00 -0.88 0.93 -0.21 0.00 0.00 178.00 177.96 3iba h GLU 183 N 0.00 0.00 -5.48 1.05 4.39 -2.00 -3.45 114.58 109.10 3iba h GLU 183 Ca 0.01 0.00 -0.68 0.00 0.34 0.00 0.00 59.36 59.03 3iba h GLU 183 Cb 0.04 0.00 -0.31 0.00 -0.10 0.00 0.00 28.75 28.38 3iba h GLU 183 CO -0.00 0.88 -0.84 0.08 -1.16 0.00 0.00 179.01 177.96 3iba s VAL 184 N -2.84 2.37 0.22 3.13 1.01 -1.09 -5.10 120.40 118.10 3iba s VAL 184 Ca 0.01 -0.92 -0.32 0.00 0.00 0.00 0.00 61.98 60.76 3iba s VAL 184 Cb 0.10 -1.93 -0.14 0.00 0.00 0.00 0.00 36.38 34.41 3iba s VAL 184 CO 0.80 0.55 1.37 0.00 0.00 0.00 0.00 175.10 177.82 3iba n ALA 185 N 3.38 0.72 -2.62 5.51 0.00 -1.26 -4.58 120.51 121.66 3iba n ALA 185 Ca -0.18 0.42 -0.43 0.00 0.00 0.00 0.00 53.44 53.25 3iba n ALA 185 Cb 0.53 -2.23 -0.03 0.00 0.00 0.00 0.00 19.45 17.72 3iba n ALA 185 CO 0.00 0.00 0.00 -0.65 0.00 0.00 0.00 177.50 176.85 3iba s GLN 186 N -0.33 3.92 0.21 0.00 -1.52 -1.26 -5.04 119.66 115.65 3iba s GLN 186 Ca 0.70 0.78 -0.20 0.00 -1.95 0.00 0.00 55.36 54.69 3iba s GLN 186 Cb -0.69 -3.79 -0.08 0.00 -0.22 0.00 0.00 33.01 28.22 3iba s GLN 186 CO 0.50 -0.99 0.72 -1.25 -0.25 0.00 0.00 175.29 174.02 3iba s PRO 187 N 3.68 4.26 0.48 2.91 0.04 -1.26 -5.05 135.00 140.05 3iba s PRO 187 Ca 0.42 0.87 -0.24 0.00 0.04 0.00 0.00 61.00 62.10 3iba s PRO 187 Cb -0.11 -2.91 -0.07 0.00 0.04 0.00 0.00 34.50 31.45 3iba s PRO 187 CO 0.19 0.41 1.30 1.41 0.04 0.00 0.00 177.00 180.36 3iba s MET 188 N -1.91 3.58 0.59 4.56 1.75 -1.26 -4.47 119.30 122.13 3iba s MET 188 Ca 0.42 2.12 -0.20 0.00 -1.25 0.00 0.00 55.69 56.78 3iba s MET 188 Cb -0.17 -2.48 -0.04 0.00 2.84 0.00 0.00 34.83 34.98 3iba s MET 188 CO 0.21 -0.80 1.24 -2.37 -0.65 0.00 0.00 175.02 172.65 3iba n THR 189 N -0.48 4.11 -0.04 10.11 5.66 0.74 -4.92 114.28 129.47 3iba n THR 189 Ca 0.07 -0.50 -0.04 0.00 -3.05 0.00 0.00 64.05 60.54 3iba n THR 189 Cb 0.45 -1.48 -0.07 0.00 -1.55 0.00 0.00 70.33 67.69 3iba n THR 189 CO 0.00 0.00 0.00 0.35 -3.05 0.00 0.00 175.07 172.37 3iba n THR 190 N -1.44 0.54 0.06 1.09 -2.24 -1.26 -4.67 114.28 106.35 3iba n THR 190 Ca 0.13 -0.34 0.10 0.00 -2.27 0.00 0.00 64.05 61.66 3iba n THR 190 Cb 0.46 -0.71 -0.06 0.00 -2.10 0.00 0.00 70.33 67.91 3iba n THR 190 CO 0.00 0.00 0.00 -0.90 -0.57 0.00 0.00 175.07 173.60 3iba n ASP 191 N -2.28 0.57 -3.06 3.42 3.85 -1.26 -4.98 116.55 112.81 3iba n ASP 191 Ca -0.13 0.22 -0.22 0.00 -0.71 0.00 0.00 54.79 53.95 3iba n ASP 191 Cb 0.74 0.91 0.02 0.00 -1.35 0.00 0.00 41.12 41.44 3iba n ASP 191 CO 0.00 0.00 0.00 0.49 -1.01 0.00 0.00 177.20 176.68 3iba n PHE 192 N -2.57 -1.86 0.24 2.11 3.72 -1.26 -4.89 117.46 112.95 3iba n PHE 192 Ca -0.03 0.47 0.12 0.00 -0.05 0.00 0.00 57.45 57.96 3iba n PHE 192 Cb 0.60 -4.01 0.52 0.00 -0.94 0.00 0.00 39.48 35.65 3iba n PHE 192 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 176.76 176.71 3iba h ALA 193 N 1.00 1.03 -0.45 4.37 0.00 -1.98 -2.59 119.26 120.63 3iba h ALA 193 Ca -0.49 -0.15 0.00 0.00 0.00 0.00 0.00 54.91 54.27 3iba h ALA 193 Cb 1.34 -0.03 0.00 0.00 0.00 0.00 0.00 17.79 19.10 3iba h ALA 193 CO 0.55 0.20 0.00 0.39 0.00 0.00 0.00 179.25 180.39 3iba n GLU 194 N -3.32 2.29 -2.42 0.00 1.02 -1.26 -4.50 120.64 112.44 3iba n GLU 194 Ca 0.00 -1.73 -0.42 0.00 -0.02 0.00 0.00 57.16 54.99 3iba n GLU 194 Cb 0.39 -1.46 0.01 0.00 -0.02 0.00 0.00 31.44 30.36 3iba n GLU 194 CO 0.00 0.00 0.00 1.19 1.18 0.00 0.00 177.13 179.50 3iba n PHE 195 N 0.80 2.66 -4.31 -0.32 3.01 -0.98 -4.72 117.46 113.60 3iba n PHE 195 Ca 0.16 -2.72 -0.25 0.00 1.01 0.00 0.00 57.45 55.65 3iba n PHE 195 Cb 0.46 -1.69 -0.08 0.00 -0.01 0.00 0.00 39.48 38.16 3iba n PHE 195 CO 0.00 0.00 0.00 0.95 1.01 0.00 0.00 176.76 178.72 3iba s THR 196 N -1.19 3.22 0.35 4.37 -4.23 -1.26 -4.71 115.64 112.18 3iba s THR 196 Ca 0.41 -1.86 0.03 0.00 -1.18 0.00 0.00 61.69 59.09 3iba s THR 196 Cb 0.12 -2.66 0.27 0.00 1.34 0.00 0.00 72.50 71.57 3iba s THR 196 CO -0.01 -0.26 1.99 -0.65 -0.54 0.00 0.00 174.62 175.15 3iba h PRO 197 N 2.37 0.83 -0.37 3.99 0.11 -1.93 -0.48 132.00 136.53 3iba h PRO 197 Ca -0.45 -0.05 -0.06 0.00 0.11 0.00 0.00 66.00 65.55 3iba h PRO 197 Cb 1.23 -0.19 -0.01 0.00 0.11 0.00 0.00 31.00 32.14 3iba h PRO 197 CO 0.58 0.55 -0.00 0.00 -0.21 0.00 0.00 178.00 178.91 3iba h ALA 198 N 1.59 0.50 -0.25 -0.75 0.00 -1.97 -1.35 119.26 117.04 3iba h ALA 198 Ca 0.26 -0.25 -0.18 0.00 0.00 0.00 0.00 54.91 54.74 3iba h ALA 198 Cb -0.00 -0.14 -0.00 0.00 0.00 0.00 0.00 17.79 17.65 3iba h ALA 198 CO -0.07 0.28 -0.55 0.82 0.00 0.00 0.00 179.25 179.73 3iba h ILE 199 N 0.48 1.29 -0.68 0.00 2.04 -1.83 -2.74 117.51 116.07 3iba h ILE 199 Ca 0.11 -1.76 0.05 0.00 1.00 0.00 0.00 64.86 64.26 3iba h ILE 199 Cb 0.47 1.68 -0.05 0.00 -0.74 0.00 0.00 36.82 38.18 3iba h ILE 199 CO 0.02 0.56 0.39 0.22 0.00 0.00 0.00 178.15 179.35 3iba h TYR 200 N 0.58 0.73 -0.29 1.37 3.20 -1.04 -2.51 116.97 119.00 3iba h TYR 200 Ca 0.01 0.02 -0.05 0.00 3.14 0.00 0.00 58.73 61.85 3iba h TYR 200 Cb 1.14 -0.23 -0.02 0.00 1.54 0.00 0.00 36.73 39.16 3iba h TYR 200 CO 0.06 0.37 -0.05 0.87 -1.64 0.00 0.00 178.16 177.77 3iba h LYS 201 N 0.74 0.46 0.05 1.82 1.57 -1.12 -1.94 116.57 118.15 3iba h LYS 201 Ca 0.29 -0.11 -0.00 0.00 -1.87 0.00 0.00 60.65 58.97 3iba h LYS 201 Cb 0.14 -0.06 0.00 0.00 0.08 0.00 0.00 32.23 32.39 3iba h LYS 201 CO -0.16 0.53 -0.03 -0.09 -0.57 0.00 0.00 179.45 179.13 3iba h ARG 202 N 0.44 -0.07 0.21 3.15 2.43 -1.17 -1.40 114.38 117.96 3iba h ARG 202 Ca 0.09 0.00 0.01 0.00 -0.81 0.00 0.00 59.98 59.28 3iba h ARG 202 Cb 0.37 0.02 -0.04 0.00 -0.42 0.00 0.00 29.97 29.90 3iba h ARG 202 CO 0.02 0.22 -0.37 0.82 -1.51 0.00 0.00 179.97 179.15 3iba h ILE 203 N -0.36 0.24 -0.85 1.20 2.04 -1.29 -2.92 117.51 115.56 3iba h ILE 203 Ca -0.01 0.00 0.01 0.00 1.00 0.00 0.00 64.86 65.86 3iba h ILE 203 Cb 0.32 0.24 -0.04 0.00 -0.74 0.00 0.00 36.82 36.60 3iba h ILE 203 CO 0.01 0.00 0.56 0.58 0.00 0.00 0.00 178.15 179.31 3iba h VAL 204 N -0.66 1.22 -0.26 1.67 2.07 -1.41 -0.81 116.25 118.08 3iba h VAL 204 Ca 0.01 -0.40 0.06 0.00 0.82 0.00 0.00 66.70 67.19 3iba h VAL 204 Cb 0.65 -0.04 -0.07 0.00 -1.52 0.00 0.00 31.29 30.31 3iba h VAL 204 CO -0.16 0.21 -0.23 0.50 0.02 0.00 0.00 177.57 177.91 3iba h LYS 205 N 1.16 -0.22 0.12 1.57 3.64 -1.10 -2.45 116.57 119.28 3iba h LYS 205 Ca 0.31 0.01 -0.30 0.00 -1.27 0.00 0.00 60.65 59.41 3iba h LYS 205 Cb -0.13 0.05 -0.01 0.00 -0.41 0.00 0.00 32.23 31.73 3iba h LYS 205 CO -0.07 -0.15 -1.48 1.88 -2.27 0.00 0.00 179.45 177.36 3iba h TYR 206 N -0.23 0.45 0.00 1.91 -1.99 -1.33 -3.00 116.97 112.78 3iba h TYR 206 Ca 0.14 -0.33 -0.02 0.00 2.00 0.00 0.00 58.73 60.52 3iba h TYR 206 Cb 0.45 -0.02 -0.00 0.00 2.00 0.00 0.00 36.73 39.15 3iba h TYR 206 CO -0.39 1.36 -0.11 1.57 -0.00 0.00 0.00 178.16 180.58 3iba h LYS 207 N 0.07 0.00 0.00 4.88 2.10 -1.12 -2.97 116.57 119.52 3iba h LYS 207 Ca -0.22 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 58.43 3iba h LYS 207 Cb 2.01 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 33.34 3iba h LYS 207 CO 0.17 0.11 -0.29 0.25 -2.00 0.00 0.00 179.45 177.69 3iba n THR 208 N -3.14 0.00 0.15 0.07 -2.24 -0.93 -4.84 114.28 103.34 3iba n THR 208 Ca 0.03 0.00 0.04 0.00 -2.27 0.00 0.00 64.05 61.85 3iba n THR 208 Cb 0.53 -0.30 0.46 0.00 -2.10 0.00 0.00 70.33 68.92 3iba n THR 208 CO 0.00 0.00 0.00 0.71 -0.57 0.00 0.00 175.07 175.21 3iba h THR 209 N 0.00 1.12 -0.31 4.28 1.35 -1.44 -0.62 112.91 117.30 3iba h THR 209 Ca 0.00 -0.51 -0.07 0.00 -0.55 0.00 0.00 66.41 65.28 3iba h THR 209 Cb 0.29 1.08 -0.01 0.00 -1.73 0.00 0.00 68.15 67.79 3iba h THR 209 CO 0.00 0.16 -0.07 -0.26 -0.25 0.00 0.00 175.52 175.10 3iba h PHE 210 N 0.19 0.67 0.00 4.73 -1.00 -1.82 -2.48 116.94 117.23 3iba h PHE 210 Ca 0.04 -0.14 -0.05 0.00 2.81 0.00 0.00 57.97 60.63 3iba h PHE 210 Cb 0.22 -0.16 -0.01 0.00 3.61 0.00 0.00 35.95 39.61 3iba h PHE 210 CO 0.00 0.78 -1.45 2.48 -1.61 0.00 0.00 178.31 178.51 3iba n TYR 211 N -4.47 0.62 0.08 -0.55 0.18 -1.12 -0.78 117.16 111.13 3iba n TYR 211 Ca -0.03 0.19 -0.17 0.00 1.88 0.00 0.00 57.90 59.77 3iba n TYR 211 Cb 0.32 -0.84 -0.14 0.00 -0.38 0.00 0.00 39.34 38.30 3iba n TYR 211 CO 0.00 0.00 0.00 1.15 -2.08 0.00 0.00 176.86 175.93 3iba h THR 212 N 0.00 1.30 0.00 -3.48 2.02 -1.20 -3.40 112.91 108.14 3iba h THR 212 Ca -0.06 -2.90 0.00 0.00 0.77 0.00 0.00 66.41 64.22 3iba h THR 212 Cb 1.16 2.84 0.00 0.00 -1.74 0.00 0.00 68.15 70.42 3iba h THR 212 CO 0.01 0.85 -0.53 -1.22 0.37 0.00 0.00 175.52 174.99 3iba n TYR 213 N -3.49 0.00 0.13 3.16 4.02 -1.08 -4.71 117.16 115.19 3iba n TYR 213 Ca -0.13 0.00 -0.14 0.00 -0.01 0.00 0.00 57.90 57.62 3iba n TYR 213 Cb 1.04 0.10 -0.08 0.00 -0.02 0.00 0.00 39.34 40.38 3iba n TYR 213 CO 0.00 0.00 0.00 1.25 -1.01 0.00 0.00 176.86 177.10 3iba h LEU 214 N 0.00 -0.23 0.05 7.72 5.85 -1.44 -2.68 115.31 124.57 3iba h LEU 214 Ca 0.00 -0.04 -0.00 0.00 0.84 0.00 0.00 57.88 58.68 3iba h LEU 214 Cb 0.53 0.06 0.00 0.00 0.37 0.00 0.00 40.66 41.62 3iba h LEU 214 CO 0.00 -0.10 -0.02 0.25 -0.34 0.00 0.00 178.44 178.22 3iba h LEU 215 N -0.33 -0.05 -1.40 2.25 5.85 -1.19 -2.09 115.31 118.35 3iba h LEU 215 Ca -0.03 -0.06 0.00 0.00 0.84 0.00 0.00 57.88 58.64 3iba h LEU 215 Cb 0.25 0.01 -0.03 0.00 0.37 0.00 0.00 40.66 41.27 3iba h LEU 215 CO 0.04 0.02 0.39 -0.65 -0.34 0.00 0.00 178.44 177.91 3iba h PRO 216 N -0.13 0.80 -0.23 5.25 0.11 -1.77 0.98 132.00 137.01 3iba h PRO 216 Ca -0.01 -0.05 -0.20 0.00 0.11 0.00 0.00 66.00 65.85 3iba h PRO 216 Cb 0.11 -0.18 0.00 0.00 0.11 0.00 0.00 31.00 31.05 3iba h PRO 216 CO 0.01 0.53 -0.63 -0.07 -0.21 0.00 0.00 178.00 177.63 3iba h LEU 217 N 0.82 0.96 -0.18 2.35 3.38 -1.35 -2.59 115.31 118.70 3iba h LEU 217 Ca 0.22 -0.57 -0.21 0.00 0.09 0.00 0.00 57.88 57.41 3iba h LEU 217 Cb -0.08 -0.28 -0.02 0.00 0.09 0.00 0.00 40.66 40.37 3iba h LEU 217 CO -0.05 1.36 -0.95 0.58 0.09 0.00 0.00 178.44 179.48 3iba h VAL 218 N 0.61 1.56 -0.34 1.22 2.07 -1.26 -2.93 116.25 117.18 3iba h VAL 218 Ca -0.01 -2.89 0.03 0.00 0.82 0.00 0.00 66.70 64.64 3iba h VAL 218 Cb 1.25 2.63 -0.03 0.00 -1.52 0.00 0.00 31.29 33.62 3iba h VAL 218 CO 0.14 0.84 0.15 -0.03 0.02 0.00 0.00 177.57 178.68 3iba h MET 219 N 0.06 0.31 0.00 1.57 1.85 -0.81 0.13 114.93 118.04 3iba h MET 219 Ca -0.04 -0.02 -0.03 0.00 -0.61 0.00 0.00 59.70 59.00 3iba h MET 219 Cb 1.62 -0.07 -0.00 0.00 0.43 0.00 0.00 31.60 33.58 3iba h MET 219 CO 0.14 0.20 -0.14 0.78 -0.40 0.00 0.00 176.91 177.49 3iba h GLY 220 N 0.32 0.00 1.22 1.39 0.00 -1.48 -2.01 103.07 102.49 3iba h GLY 220 Ca 0.15 0.00 -0.24 0.00 0.00 0.00 0.00 47.33 47.24 3iba h GLY 220 CO -0.12 0.00 -0.88 1.41 0.00 0.00 0.00 176.54 176.94 3iba h LEU 221 N 0.00 0.91 -0.28 3.11 3.38 -1.16 -3.04 115.31 118.23 3iba h LEU 221 Ca -0.00 -0.65 -0.01 0.00 0.09 0.00 0.00 57.88 57.31 3iba h LEU 221 Cb 0.26 -0.27 -0.01 0.00 0.09 0.00 0.00 40.66 40.72 3iba h LEU 221 CO 0.02 1.45 0.13 -0.26 0.09 0.00 0.00 178.44 179.86 3iba h PHE 222 N 0.47 0.41 0.00 1.13 0.05 -0.30 0.02 116.94 118.72 3iba h PHE 222 Ca -0.08 -0.02 0.00 0.00 3.82 0.00 0.00 57.97 61.68 3iba h PHE 222 Cb 1.52 -0.13 0.00 0.00 2.00 0.00 0.00 35.95 39.34 3iba h PHE 222 CO 0.09 0.39 0.00 -0.39 -0.18 0.00 0.00 178.31 178.22 3iba h VAL 223 N 0.31 0.00 -0.00 -0.55 -1.51 -1.49 -2.54 116.25 110.47 3iba h VAL 223 Ca 0.09 -0.48 0.00 0.00 -1.23 0.00 0.00 66.70 65.08 3iba h VAL 223 Cb 0.14 1.42 0.00 0.00 -2.13 0.00 0.00 31.29 30.72 3iba h VAL 223 CO -0.01 0.00 -0.75 -1.20 -1.23 0.00 0.00 177.57 174.38 3iba n SER 224 N -2.87 0.89 -3.29 4.19 7.64 -1.09 -4.86 113.62 114.24 3iba n SER 224 Ca 0.01 -0.76 -0.23 0.00 1.01 0.00 0.00 58.87 58.89 3iba n SER 224 Cb 0.31 0.66 0.05 0.00 -1.01 0.00 0.00 64.21 64.22 3iba n SER 224 CO 0.00 0.00 0.00 -0.62 -3.01 0.00 0.00 175.04 171.41 3iba n GLU 225 N -1.36 -6.06 -0.24 1.43 -0.58 -0.39 -4.93 120.64 108.52 3iba n GLU 225 Ca 0.05 0.85 0.09 0.00 -0.42 0.00 0.00 57.16 57.73 3iba n GLU 225 Cb 0.34 -5.79 0.16 0.00 -0.57 0.00 0.00 31.44 25.58 3iba n GLU 225 CO 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 177.13 176.65 3iba n ALA 226 N -4.16 2.67 0.23 0.62 0.00 -0.15 -4.69 120.51 115.03 3iba n ALA 226 Ca -0.06 -2.80 0.08 0.00 0.00 0.00 0.00 53.44 50.66 3iba n ALA 226 Cb 0.59 -0.38 0.53 0.00 0.00 0.00 0.00 19.45 20.20 3iba n ALA 226 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3iba h ALA 227 N 0.30 1.36 0.00 0.00 0.00 -1.92 -2.63 119.26 116.37 3iba h ALA 227 Ca -0.00 -0.21 -0.10 0.00 0.00 0.00 0.00 54.91 54.60 3iba h ALA 227 Cb 1.01 -0.04 -0.01 0.00 0.00 0.00 0.00 17.79 18.75 3iba h ALA 227 CO 0.00 0.29 -0.46 0.00 0.00 0.00 0.00 179.25 179.08 3iba h ALA 228 N 1.77 0.87 0.00 0.00 0.00 -1.94 -3.18 119.26 116.78 3iba h ALA 228 Ca -0.00 -0.42 0.00 0.00 0.00 0.00 0.00 54.91 54.49 3iba h ALA 228 Cb 0.49 -0.07 0.00 0.00 0.00 0.00 0.00 17.79 18.20 3iba h ALA 228 CO 0.03 0.57 0.00 -1.13 0.00 0.00 0.00 179.25 178.72 3iba n SER 229 N -3.46 0.00 -4.35 0.00 3.41 -0.99 -4.79 113.62 103.44 3iba n SER 229 Ca 0.00 -0.52 -0.24 0.00 -0.26 0.00 0.00 58.87 57.86 3iba n SER 229 Cb 0.60 -0.13 -0.12 0.00 -0.26 0.00 0.00 64.21 64.30 3iba n SER 229 CO 0.00 0.00 0.00 0.68 -0.16 0.00 0.00 175.04 175.56 3iba s VAL 230 N -2.26 1.97 -0.35 -3.33 -7.23 -1.20 -3.63 120.40 104.36 3iba s VAL 230 Ca 0.34 -1.89 -0.23 0.00 -1.81 0.00 0.00 61.98 58.39 3iba s VAL 230 Cb 0.18 -1.88 0.01 0.00 0.56 0.00 0.00 36.38 35.25 3iba s VAL 230 CO 0.36 -0.21 0.78 -0.70 -0.31 0.00 0.00 175.10 175.01 3iba s GLU 231 N -2.61 3.80 0.28 4.82 2.56 -1.26 -4.96 118.70 121.33 3iba s GLU 231 Ca 0.16 0.37 -0.00 0.00 0.00 0.00 0.00 54.97 55.49 3iba s GLU 231 Cb -0.07 -3.79 0.41 0.00 2.00 0.00 0.00 34.13 32.68 3iba s GLU 231 CO 0.07 -0.80 1.81 1.98 -0.56 0.00 0.00 175.26 177.76 3iba h MET 232 N 8.39 0.76 -0.73 4.30 1.85 -1.98 -2.44 114.93 125.08 3iba h MET 232 Ca -0.25 -0.17 0.10 0.00 -0.61 0.00 0.00 59.70 58.77 3iba h MET 232 Cb 1.10 -0.10 -0.05 0.00 0.43 0.00 0.00 31.60 32.97 3iba h MET 232 CO 0.90 0.73 0.48 -0.91 -0.40 0.00 0.00 176.91 177.71 3iba h ASN 233 N 0.72 0.55 -0.32 1.39 2.35 -1.99 0.62 115.58 118.90 3iba h ASN 233 Ca 0.15 0.01 -0.18 0.00 -0.55 0.00 0.00 56.30 55.74 3iba h ASN 233 Cb 0.36 -0.10 -0.00 0.00 0.05 0.00 0.00 38.32 38.63 3iba h ASN 233 CO 0.01 0.33 -0.49 -0.07 -1.65 0.00 0.00 177.43 175.56 3iba h LEU 234 N 0.61 0.98 -0.63 1.61 3.38 -1.87 -2.04 115.31 117.36 3iba h LEU 234 Ca 0.33 -0.51 -0.02 0.00 0.09 0.00 0.00 57.88 57.78 3iba h LEU 234 Cb 0.48 -0.28 -0.03 0.00 0.09 0.00 0.00 40.66 40.92 3iba h LEU 234 CO -0.12 1.30 0.32 0.58 0.09 0.00 0.00 178.44 180.62 3iba h VAL 235 N 0.69 1.21 -0.11 1.22 2.07 -1.05 0.04 116.25 120.32 3iba h VAL 235 Ca 0.03 -0.56 -0.00 0.00 0.82 0.00 0.00 66.70 66.99 3iba h VAL 235 Cb 1.10 0.42 -0.01 0.00 -1.52 0.00 0.00 31.29 31.28 3iba h VAL 235 CO 0.11 0.24 0.07 -0.33 0.02 0.00 0.00 177.57 177.68 3iba h GLU 236 N 0.86 0.15 -0.48 1.57 5.08 -0.92 -2.05 114.58 118.79 3iba h GLU 236 Ca 0.22 -0.01 -0.10 0.00 -1.00 0.00 0.00 59.36 58.47 3iba h GLU 236 Cb 0.08 -0.03 -0.02 0.00 0.50 0.00 0.00 28.75 29.28 3iba h GLU 236 CO -0.03 0.13 -0.11 0.00 -1.00 0.00 0.00 179.01 178.00 3iba h ARG 237 N 0.13 0.89 0.01 2.33 3.08 -1.08 -1.94 114.38 117.80 3iba h ARG 237 Ca 0.04 -0.31 -0.19 0.00 0.07 0.00 0.00 59.98 59.59 3iba h ARG 237 Cb 0.01 -0.07 -0.02 0.00 0.08 0.00 0.00 29.97 29.98 3iba h ARG 237 CO -0.01 0.95 -0.89 -0.24 -1.07 0.00 0.00 179.97 178.71 3iba h VAL 238 N 0.80 1.53 -0.13 2.04 3.04 -1.00 -2.80 116.25 119.73 3iba h VAL 238 Ca 0.13 -2.74 -0.20 0.00 -1.01 0.00 0.00 66.70 62.88 3iba h VAL 238 Cb 0.62 2.52 0.00 0.00 -2.01 0.00 0.00 31.29 32.43 3iba h VAL 238 CO 0.04 0.79 -0.72 0.00 -1.01 0.00 0.00 177.57 176.67 3iba h ALA 239 N 1.01 0.49 0.00 3.17 0.00 -1.27 -2.21 119.26 120.46 3iba h ALA 239 Ca -0.04 -0.59 -0.07 0.00 0.00 0.00 0.00 54.91 54.21 3iba h ALA 239 Cb 1.53 -0.05 -0.01 0.00 0.00 0.00 0.00 17.79 19.26 3iba h ALA 239 CO 0.13 0.72 -0.34 0.45 0.00 0.00 0.00 179.25 180.21 3iba h HIS 240 N 0.41 0.00 0.00 0.00 -0.00 -1.40 -1.04 115.15 113.12 3iba h HIS 240 Ca -0.03 0.00 -0.00 0.00 -0.00 0.00 0.00 60.37 60.34 3iba h HIS 240 Cb 1.32 0.00 0.00 0.00 -0.00 0.00 0.00 27.41 28.73 3iba h HIS 240 CO 0.06 0.34 -0.00 1.25 -0.00 0.00 0.00 177.93 179.58 3iba h LEU 241 N 0.00 -0.00 -0.82 2.43 5.85 -1.41 -2.37 115.31 118.99 3iba h LEU 241 Ca -0.00 -0.97 -0.10 0.00 0.84 0.00 0.00 57.88 57.64 3iba h LEU 241 Cb 0.92 0.00 -0.01 0.00 0.37 0.00 0.00 40.66 41.93 3iba h LEU 241 CO 0.04 0.98 -0.22 0.40 -0.34 0.00 0.00 178.44 179.30 3iba h ILE 242 N -0.99 1.27 -0.44 4.05 2.04 -1.49 -2.46 117.51 119.50 3iba h ILE 242 Ca -0.00 -1.29 0.00 0.00 1.00 0.00 0.00 64.86 64.58 3iba h ILE 242 Cb 0.97 1.26 -0.02 0.00 -0.74 0.00 0.00 36.82 38.29 3iba h ILE 242 CO 0.00 0.42 0.29 1.23 0.00 0.00 0.00 178.15 180.09 3iba h GLY 243 N 0.99 0.62 0.96 5.37 0.00 -1.29 0.85 103.07 110.57 3iba h GLY 243 Ca 0.08 -0.23 -0.00 0.00 0.00 0.00 0.00 47.33 47.18 3iba h GLY 243 CO 0.05 0.23 0.06 -2.09 0.00 0.00 0.00 176.54 174.79 3iba h GLU 244 N 0.59 0.14 -0.90 4.80 4.81 -1.35 -2.34 114.58 120.33 3iba h GLU 244 Ca 0.16 -0.01 0.09 0.00 -0.13 0.00 0.00 59.36 59.46 3iba h GLU 244 Cb -0.06 -0.03 -0.07 0.00 0.63 0.00 0.00 28.75 29.22 3iba h GLU 244 CO -0.03 0.14 0.55 -0.92 -0.73 0.00 0.00 179.01 178.02 3iba h TYR 245 N 0.10 1.01 -0.88 0.92 5.03 -1.23 -1.16 116.97 120.76 3iba h TYR 245 Ca 0.04 0.03 0.03 0.00 2.58 0.00 0.00 58.73 61.41 3iba h TYR 245 Cb 0.04 -0.32 -0.05 0.00 1.55 0.00 0.00 36.73 37.94 3iba h TYR 245 CO -0.06 0.46 0.57 0.35 -1.32 0.00 0.00 178.16 178.16 3iba h PHE 246 N 0.95 1.07 -0.03 -3.82 3.04 -0.56 -1.47 116.94 116.12 3iba h PHE 246 Ca 0.42 0.03 -0.16 0.00 3.98 0.00 0.00 57.97 62.23 3iba h PHE 246 Cb 0.30 -0.35 -0.01 0.00 2.56 0.00 0.00 35.95 38.44 3iba h PHE 246 CO -0.03 0.62 -0.71 0.37 -2.02 0.00 0.00 178.31 176.54 3iba h GLN 247 N 1.11 0.17 -0.35 1.11 5.75 -0.81 -2.19 115.11 119.90 3iba h GLN 247 Ca 0.35 -0.14 -0.02 0.00 -0.15 0.00 0.00 58.65 58.69 3iba h GLN 247 Cb -0.00 0.03 -0.02 0.00 1.07 0.00 0.00 27.48 28.56 3iba h GLN 247 CO -0.12 0.81 0.15 0.28 -2.65 0.00 0.00 178.83 177.31 3iba h VAL 248 N 0.12 1.18 -0.30 2.39 2.07 -0.87 0.36 116.25 121.20 3iba h VAL 248 Ca -0.02 -0.53 0.06 0.00 0.82 0.00 0.00 66.70 67.04 3iba h VAL 248 Cb 1.25 0.88 -0.06 0.00 -1.52 0.00 0.00 31.29 31.84 3iba h VAL 248 CO 0.11 0.19 -0.12 1.56 0.02 0.00 0.00 177.57 179.32 3iba h GLN 249 N 0.42 -0.07 -0.99 1.57 4.20 -1.23 -1.18 115.11 117.84 3iba h GLN 249 Ca 0.12 0.00 0.09 0.00 0.06 0.00 0.00 58.65 58.92 3iba h GLN 249 Cb 0.16 0.02 -0.07 0.00 0.30 0.00 0.00 27.48 27.88 3iba h GLN 249 CO -0.01 -0.05 0.63 0.22 -0.67 0.00 0.00 178.83 178.95 3iba h ASP 250 N -0.07 0.98 -0.43 1.46 3.58 -0.99 -1.01 116.42 119.93 3iba h ASP 250 Ca 0.15 0.03 -0.13 0.00 0.42 0.00 0.00 57.03 57.50 3iba h ASP 250 Cb 0.30 -0.18 -0.01 0.00 1.72 0.00 0.00 39.33 41.16 3iba h ASP 250 CO -0.35 0.58 -0.21 0.44 -2.88 0.00 0.00 179.24 176.82 3iba h ASP 251 N 1.08 0.96 -0.37 2.28 5.19 -0.37 -2.16 116.42 123.03 3iba h ASP 251 Ca 0.46 -0.35 -0.11 0.00 -0.62 0.00 0.00 57.03 56.40 3iba h ASP 251 Cb 0.30 -0.26 -0.01 0.00 0.18 0.00 0.00 39.33 39.54 3iba h ASP 251 CO -0.21 1.13 -0.19 0.58 -3.12 0.00 0.00 179.24 177.42 3iba h VAL 252 N 0.82 1.28 -0.20 -1.35 2.07 -0.62 -3.21 116.25 115.04 3iba h VAL 252 Ca 0.11 -1.33 -0.11 0.00 0.82 0.00 0.00 66.70 66.19 3iba h VAL 252 Cb 0.77 1.34 -0.01 0.00 -1.52 0.00 0.00 31.29 31.87 3iba h VAL 252 CO 0.06 0.44 -0.36 0.24 0.02 0.00 0.00 177.57 177.97 3iba h MET 253 N 0.58 0.42 -0.77 1.57 2.86 -1.19 -0.60 114.93 117.81 3iba h MET 253 Ca 0.08 -0.19 0.19 0.00 -2.06 0.00 0.00 59.70 57.72 3iba h MET 253 Cb 0.75 -0.01 -0.04 0.00 0.06 0.00 0.00 31.60 32.36 3iba h MET 253 CO 0.06 0.73 0.53 0.22 1.06 0.00 0.00 176.91 179.51 3iba h ASP 254 N 0.36 0.18 0.00 1.22 3.58 -1.39 -1.39 116.42 118.98 3iba h ASP 254 Ca 0.04 0.01 -0.41 0.00 0.42 0.00 0.00 57.03 57.09 3iba h ASP 254 Cb 0.80 -0.02 -0.07 0.00 1.72 0.00 0.00 39.33 41.77 3iba h ASP 254 CO 0.06 0.08 -2.46 0.00 -2.88 0.00 0.00 179.24 174.04 3iba n PHE 256 N -3.65 0.00 -3.53 0.00 3.01 -0.26 -4.92 117.46 108.10 3iba n PHE 256 Ca -0.48 0.00 -0.38 0.00 1.01 0.00 0.00 57.45 57.60 3iba n PHE 256 Cb 0.93 -0.02 -0.09 0.00 -0.01 0.00 0.00 39.48 40.29 3iba n PHE 256 CO 0.00 0.00 0.00 0.99 1.01 0.00 0.00 176.76 178.76 3iba s THR 257 N -2.25 5.28 0.35 4.37 2.01 -0.53 -5.01 115.64 119.86 3iba s THR 257 Ca 0.04 0.38 -0.28 0.00 0.31 0.00 0.00 61.69 62.14 3iba s THR 257 Cb 0.10 -3.60 -0.12 0.00 0.01 0.00 0.00 72.50 68.89 3iba s THR 257 CO 0.53 0.27 1.36 -2.65 -0.69 0.00 0.00 174.62 173.44 3iba n PRO 258 N 4.66 2.33 -0.06 4.92 -0.02 -1.26 -4.79 135.00 140.78 3iba n PRO 258 Ca -0.12 0.82 0.07 0.00 -2.02 0.00 0.00 63.50 62.25 3iba n PRO 258 Cb 0.52 -2.45 0.44 0.00 -0.02 0.00 0.00 33.50 31.98 3iba n PRO 258 CO 0.00 0.00 0.00 -1.35 1.98 0.00 0.00 175.50 176.13 3iba h PRO 259 N 2.71 0.52 -0.79 0.52 0.11 -1.95 -1.84 132.00 131.28 3iba h PRO 259 Ca -0.48 -0.03 0.09 0.00 0.11 0.00 0.00 66.00 65.69 3iba h PRO 259 Cb 1.27 -0.12 -0.05 0.00 0.11 0.00 0.00 31.00 32.21 3iba h PRO 259 CO 0.63 0.35 0.52 1.05 -0.21 0.00 0.00 178.00 180.33 3iba h GLU 260 N 0.54 0.74 0.00 1.05 9.09 -1.91 0.22 114.58 124.31 3iba h GLU 260 Ca 0.23 -0.04 0.00 0.00 0.05 0.00 0.00 59.36 59.59 3iba h GLU 260 Cb 0.22 -0.17 0.00 0.00 -1.65 0.00 0.00 28.75 27.15 3iba h GLU 260 CO -0.06 0.49 -1.75 0.00 0.05 0.00 0.00 179.01 177.74 3iba n GLN 261 N -4.50 0.60 0.08 1.06 10.64 -1.02 -4.47 117.38 119.77 3iba n GLN 261 Ca 0.13 -0.13 -0.22 0.00 -1.83 0.00 0.00 57.00 54.94 3iba n GLN 261 Cb 0.29 -1.57 -0.15 0.00 -0.86 0.00 0.00 30.24 27.95 3iba n GLN 261 CO 0.00 0.00 0.00 1.25 -1.83 0.00 0.00 177.06 176.48 3iba h LEU 262 N 0.00 0.59 0.00 2.61 5.85 -0.89 -3.44 115.31 120.03 3iba h LEU 262 Ca 0.00 -0.92 0.00 0.00 0.84 0.00 0.00 57.88 57.80 3iba h LEU 262 Cb 0.96 -0.19 0.00 0.00 0.37 0.00 0.00 40.66 41.80 3iba h LEU 262 CO 0.00 1.59 0.00 0.61 -0.34 0.00 0.00 178.44 180.30 3iba n GLY 263 N 1.73 0.83 3.38 3.75 0.00 0.73 -4.81 105.19 110.79 3iba n GLY 263 Ca -0.19 0.00 -0.19 0.00 0.00 0.00 0.00 46.02 45.64 3iba n GLY 263 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3iba s LYS 264 N -0.72 1.44 -0.09 1.61 1.02 -1.26 -1.12 119.74 120.63 3iba s LYS 264 Ca 0.00 -1.72 -0.01 0.00 0.02 0.00 0.00 55.97 54.25 3iba s LYS 264 Cb 0.00 -0.92 -0.03 0.00 -0.52 0.00 0.00 37.83 36.35 3iba s LYS 264 CO 0.00 -0.01 -0.02 0.14 -0.92 0.00 0.00 175.35 174.54 3iba s VAL 265 N -3.18 4.14 0.43 3.17 -7.23 -1.26 -4.33 120.40 112.14 3iba s VAL 265 Ca 0.28 -0.31 -0.24 0.00 -1.81 0.00 0.00 61.98 59.90 3iba s VAL 265 Cb 0.04 -2.74 -0.08 0.00 0.56 0.00 0.00 36.38 34.17 3iba s VAL 265 CO 0.10 0.59 1.20 -0.83 -0.31 0.00 0.00 175.10 175.86 3iba s GLY 266 N -0.73 2.85 0.00 2.32 0.00 -1.25 -4.77 107.32 105.74 3iba s GLY 266 Ca 0.11 1.03 0.00 0.00 0.00 0.00 0.00 44.72 45.86 3iba s GLY 266 CO 0.02 1.54 0.04 -1.30 0.00 0.00 0.00 173.10 173.40 3iba n THR 267 N -0.16 0.00 -0.12 0.90 -2.24 -1.26 -4.94 114.28 106.46 3iba n THR 267 Ca 0.05 -0.07 -0.05 0.00 -2.27 0.00 0.00 64.05 61.72 3iba n THR 267 Cb 0.46 1.48 0.03 0.00 -2.10 0.00 0.00 70.33 70.21 3iba n THR 267 CO 0.00 0.00 0.00 0.44 -0.57 0.00 0.00 175.07 174.94 3iba h ASP 268 N 0.00 -0.01 -0.29 3.42 3.32 -1.92 0.34 116.42 121.27 3iba h ASP 268 Ca 0.00 0.07 -0.01 0.00 0.02 0.00 0.00 57.03 57.11 3iba h ASP 268 Cb 0.24 0.10 -0.01 0.00 0.22 0.00 0.00 39.33 39.88 3iba h ASP 268 CO 0.00 0.03 0.13 0.40 -1.72 0.00 0.00 179.24 178.08 3iba h ILE 269 N 0.19 1.16 -0.69 0.35 2.04 -1.92 0.19 117.51 118.84 3iba h ILE 269 Ca 0.19 -0.48 -0.06 0.00 1.00 0.00 0.00 64.86 65.51 3iba h ILE 269 Cb 0.23 0.94 -0.03 0.00 -0.74 0.00 0.00 36.82 37.23 3iba h ILE 269 CO -0.26 0.17 0.20 -0.33 0.00 0.00 0.00 178.15 177.93 3iba h GLU 270 N 0.33 1.06 -0.00 2.37 3.07 -1.62 -1.73 114.58 118.06 3iba h GLU 270 Ca 0.10 -0.23 0.00 0.00 -0.50 0.00 0.00 59.36 58.73 3iba h GLU 270 Cb 0.15 -0.15 0.00 0.00 -0.84 0.00 0.00 28.75 27.90 3iba h GLU 270 CO -0.01 0.92 -0.04 -0.25 -1.40 0.00 0.00 179.01 178.23 3iba n ASP 271 N -4.25 0.12 -3.31 1.42 8.00 0.11 -3.54 116.55 115.10 3iba n ASP 271 Ca 0.05 -0.24 -0.22 0.00 0.71 0.00 0.00 54.79 55.09 3iba n ASP 271 Cb 0.23 -0.23 0.07 0.00 -0.02 0.00 0.00 41.12 41.18 3iba n ASP 271 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 3iba n ALA 272 N -1.21 -1.19 -1.77 2.24 0.00 -0.61 -4.91 120.51 113.06 3iba n ALA 272 Ca 0.14 0.37 -0.39 0.00 0.00 0.00 0.00 53.44 53.56 3iba n ALA 272 Cb 0.25 -5.06 -0.03 0.00 0.00 0.00 0.00 19.45 14.61 3iba n ALA 272 CO 0.00 0.00 0.00 0.15 0.00 0.00 0.00 177.50 177.65 3iba s LYS 273 N -6.19 4.35 -1.05 0.00 -0.14 0.56 -4.33 119.74 112.94 3iba s LYS 273 Ca 0.53 1.83 -0.19 0.00 -1.36 0.00 0.00 55.97 56.78 3iba s LYS 273 Cb -0.23 -2.92 -0.08 0.00 -1.68 0.00 0.00 37.83 32.91 3iba s LYS 273 CO 0.66 -0.06 2.03 0.00 -0.76 0.00 0.00 175.35 177.22 3iba s SER 275 N 4.39 5.35 0.23 0.00 1.04 -1.26 -4.92 113.70 118.52 3iba s SER 275 Ca 0.54 0.53 -0.08 0.00 0.48 0.00 0.00 55.95 57.42 3iba s SER 275 Cb 0.13 -1.43 0.21 0.00 0.10 0.00 0.00 66.02 65.04 3iba s SER 275 CO 0.04 -1.20 1.89 -0.25 0.98 0.00 0.00 173.24 174.71 3iba h TRP 276 N -0.23 1.05 -0.76 5.02 7.01 -1.91 -2.46 115.95 123.67 3iba h TRP 276 Ca -0.45 0.03 -0.01 0.00 2.11 0.00 0.00 58.89 60.57 3iba h TRP 276 Cb 1.28 -0.35 -0.04 0.00 -2.10 0.00 0.00 29.16 27.95 3iba h TRP 276 CO 0.42 0.64 0.44 -0.07 -2.79 0.00 0.00 178.44 177.09 3iba h LEU 277 N 1.12 0.93 -0.40 0.65 3.38 -1.93 0.10 115.31 119.16 3iba h LEU 277 Ca 0.32 -0.08 -0.12 0.00 0.09 0.00 0.00 57.88 58.09 3iba h LEU 277 Cb -0.09 -0.24 -0.01 0.00 0.09 0.00 0.00 40.66 40.41 3iba h LEU 277 CO -0.08 0.74 -0.22 0.00 0.09 0.00 0.00 178.44 178.97 3iba h ALA 278 N 1.23 0.56 -0.33 1.53 0.00 -1.85 -0.51 119.26 119.89 3iba h ALA 278 Ca 0.27 -0.38 -0.07 0.00 0.00 0.00 0.00 54.91 54.74 3iba h ALA 278 Cb -0.01 -0.13 -0.01 0.00 0.00 0.00 0.00 17.79 17.64 3iba h ALA 278 CO -0.05 0.54 -0.05 0.28 0.00 0.00 0.00 179.25 179.97 3iba h VAL 279 N 0.66 1.27 -0.35 0.00 2.07 -1.22 -1.83 116.25 116.86 3iba h VAL 279 Ca 0.09 -1.07 -0.10 0.00 0.82 0.00 0.00 66.70 66.43 3iba h VAL 279 Cb 0.78 1.30 -0.02 0.00 -1.52 0.00 0.00 31.29 31.83 3iba h VAL 279 CO 0.06 0.35 -0.20 0.74 0.02 0.00 0.00 177.57 178.54 3iba h THR 280 N 0.41 1.26 0.14 2.57 2.02 -0.81 -2.05 112.91 116.46 3iba h THR 280 Ca 0.09 -1.26 -0.01 0.00 0.77 0.00 0.00 66.41 66.00 3iba h THR 280 Cb 0.53 1.22 0.00 0.00 -1.74 0.00 0.00 68.15 68.16 3iba h THR 280 CO 0.03 0.41 -0.07 0.15 0.37 0.00 0.00 175.52 176.41 3iba h PHE 281 N 0.58 -0.18 0.00 3.16 3.57 -0.99 -2.65 116.94 120.43 3iba h PHE 281 Ca 0.09 -0.00 0.00 0.00 3.53 0.00 0.00 57.97 61.58 3iba h PHE 281 Cb 0.67 0.06 0.00 0.00 2.79 0.00 0.00 35.95 39.47 3iba h PHE 281 CO 0.03 -0.03 0.00 -0.07 -2.23 0.00 0.00 178.31 176.01 3iba h LEU 282 N -0.29 0.00 -0.84 0.59 3.38 -1.26 -1.06 115.31 115.83 3iba h LEU 282 Ca -0.02 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.95 3iba h LEU 282 Cb 0.23 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.98 3iba h LEU 282 CO 0.03 0.00 0.00 0.61 0.09 0.00 0.00 178.44 179.17 3iba n GLY 283 N -0.47 -0.08 0.00 0.83 0.00 -0.78 -4.32 105.19 100.36 3iba n GLY 283 Ca 0.01 -0.38 0.00 0.00 0.00 0.00 0.00 46.02 45.64 3iba n GLY 283 CO 0.00 0.00 0.00 0.58 0.00 0.00 0.00 173.32 173.90 3iba n LYS 284 N 0.03 0.82 -2.47 1.61 2.85 -0.96 -5.06 118.16 114.98 3iba n LYS 284 Ca 0.18 0.00 -0.35 0.00 -1.05 0.00 0.00 58.31 57.09 3iba n LYS 284 Cb 0.30 -0.07 -0.03 0.00 -0.65 0.00 0.00 35.03 34.58 3iba n LYS 284 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 177.40 177.35 3iba s ALA 285 N 0.00 2.87 0.81 0.58 0.00 -0.44 -5.06 121.76 120.51 3iba s ALA 285 Ca 0.00 0.68 -0.10 0.00 0.00 0.00 0.00 51.96 52.54 3iba s ALA 285 Cb 0.00 -3.28 0.11 0.00 0.00 0.00 0.00 23.12 19.95 3iba s ALA 285 CO 0.00 -0.41 1.15 0.54 0.00 0.00 0.00 175.76 177.04 3iba s ASN 286 N -1.85 4.21 0.20 0.00 2.20 -1.26 -4.83 114.94 113.60 3iba s ASN 286 Ca 0.67 0.43 -0.13 0.00 -0.94 0.00 0.00 52.86 52.89 3iba s ASN 286 Cb -0.19 -0.84 0.22 0.00 -2.00 0.00 0.00 41.25 38.43 3iba s ASN 286 CO 0.23 -2.03 1.66 0.00 -2.94 0.00 0.00 177.10 174.02 3iba h ALA 287 N -1.02 0.47 -0.63 3.54 0.00 -2.00 -1.63 119.26 117.99 3iba h ALA 287 Ca -0.44 0.18 -0.09 0.00 0.00 0.00 0.00 54.91 54.56 3iba h ALA 287 Cb 1.29 0.33 -0.02 0.00 0.00 0.00 0.00 17.79 19.39 3iba h ALA 287 CO 0.54 -0.41 0.05 0.00 0.00 0.00 0.00 179.25 179.43 3iba h ALA 288 N 1.51 0.89 -0.72 0.00 0.00 -2.00 -2.55 119.26 116.39 3iba h ALA 288 Ca 0.28 -0.29 -0.02 0.00 0.00 0.00 0.00 54.91 54.88 3iba h ALA 288 Cb 0.43 -0.24 -0.03 0.00 0.00 0.00 0.00 17.79 17.95 3iba h ALA 288 CO -0.50 0.67 0.39 1.96 0.00 0.00 0.00 179.25 181.77 3iba h GLN 289 N 0.99 1.01 -0.33 0.00 4.20 -1.74 -1.93 115.11 117.31 3iba h GLN 289 Ca 0.19 -0.12 0.00 0.00 0.06 0.00 0.00 58.65 58.77 3iba h GLN 289 Cb 0.50 -0.20 -0.02 0.00 0.30 0.00 0.00 27.48 28.07 3iba h GLN 289 CO 0.02 0.76 0.22 0.28 -0.67 0.00 0.00 178.83 179.44 3iba h VAL 290 N 1.00 1.09 -0.71 -0.54 2.07 -1.19 -1.62 116.25 116.35 3iba h VAL 290 Ca 0.25 -0.18 -0.02 0.00 0.82 0.00 0.00 66.70 67.57 3iba h VAL 290 Cb 0.05 0.62 -0.03 0.00 -1.52 0.00 0.00 31.29 30.40 3iba h VAL 290 CO -0.04 0.09 0.35 0.00 0.02 0.00 0.00 177.57 177.99 3iba h ALA 291 N 1.11 1.27 -0.15 1.67 0.00 -1.17 0.59 119.26 122.58 3iba h ALA 291 Ca 0.12 -0.14 -0.15 0.00 0.00 0.00 0.00 54.91 54.75 3iba h ALA 291 Cb -0.04 -0.29 -0.01 0.00 0.00 0.00 0.00 17.79 17.46 3iba h ALA 291 CO -0.03 0.57 -0.53 1.49 0.00 0.00 0.00 179.25 180.75 3iba h GLU 292 N 1.01 0.45 -0.30 0.00 4.81 -1.24 -2.40 114.58 116.90 3iba h GLU 292 Ca 0.25 -0.27 -0.01 0.00 -0.13 0.00 0.00 59.36 59.19 3iba h GLU 292 Cb 0.09 0.03 -0.01 0.00 0.63 0.00 0.00 28.75 29.49 3iba h GLU 292 CO -0.03 0.87 0.13 0.35 -0.73 0.00 0.00 179.01 179.59 3iba h PHE 293 N 0.35 0.44 0.00 0.92 3.57 -0.69 -3.05 116.94 118.48 3iba h PHE 293 Ca 0.01 -0.03 -0.03 0.00 3.53 0.00 0.00 57.97 61.45 3iba h PHE 293 Cb 1.05 -0.13 -0.00 0.00 2.79 0.00 0.00 35.95 39.65 3iba h PHE 293 CO 0.04 0.42 -0.16 0.87 -2.23 0.00 0.00 178.31 177.24 3iba h LYS 294 N 0.34 0.00 -0.01 1.11 1.57 -0.79 -1.04 116.57 117.75 3iba h LYS 294 Ca 0.10 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.88 3iba h LYS 294 Cb 0.15 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.46 3iba h LYS 294 CO -0.01 0.16 -0.23 0.00 -0.57 0.00 0.00 179.45 178.80 3iba n ALA 295 N -2.35 3.02 0.00 3.86 0.00 -0.92 -4.41 120.51 119.72 3iba n ALA 295 Ca -0.02 -0.36 0.00 0.00 0.00 0.00 0.00 53.44 53.06 3iba n ALA 295 Cb 0.26 -1.19 0.00 0.00 0.00 0.00 0.00 19.45 18.53 3iba n ALA 295 CO 0.00 0.00 0.00 0.09 0.00 0.00 0.00 177.50 177.59 3iba n ASN 296 N -0.78 1.93 -4.78 0.00 3.02 -1.04 -5.09 115.26 108.51 3iba n ASN 296 Ca 0.12 -0.01 -0.36 0.00 -0.03 0.00 0.00 54.58 54.30 3iba n ASN 296 Cb 0.33 0.41 -0.04 0.00 -0.61 0.00 0.00 39.78 39.87 3iba n ASN 296 CO 0.00 0.00 0.00 -0.47 -2.62 0.00 0.00 177.26 174.17 3iba s TYR 297 N -0.80 3.22 -0.32 3.10 5.04 -0.42 -4.14 117.35 123.03 3iba s TYR 297 Ca 0.00 1.63 -0.02 0.00 -2.44 0.00 0.00 57.07 56.25 3iba s TYR 297 Cb 0.00 -3.13 0.00 0.00 0.35 0.00 0.00 41.96 39.18 3iba s TYR 297 CO 0.00 -0.68 0.21 0.41 -1.34 0.00 0.00 175.55 174.16 3iba n GLY 298 N 0.27 0.54 2.89 8.97 0.00 -0.70 -4.97 105.19 112.19 3iba n GLY 298 Ca 0.06 -0.51 -0.12 0.00 0.00 0.00 0.00 46.02 45.44 3iba n GLY 298 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 3iba s ASP 299 N -3.02 0.02 0.31 1.61 -1.08 -1.23 -4.79 116.67 108.49 3iba s ASP 299 Ca 0.11 -0.04 0.26 0.00 -0.52 0.00 0.00 52.55 52.36 3iba s ASP 299 Cb -0.05 0.02 0.95 0.00 -1.46 0.00 0.00 42.92 42.39 3iba s ASP 299 CO 0.13 -0.03 1.77 0.11 0.52 0.00 0.00 175.17 177.66 3iba h LYS 300 N 5.98 0.00 -6.25 4.34 1.57 -1.93 -3.40 116.57 116.87 3iba h LYS 300 Ca -0.25 0.00 -0.62 0.00 -1.87 0.00 0.00 60.65 57.92 3iba h LYS 300 Cb 1.21 0.00 0.02 0.00 0.08 0.00 0.00 32.23 33.54 3iba h LYS 300 CO 0.50 0.00 1.13 -3.47 -0.57 0.00 0.00 179.45 177.04 3iba n ASP 301 N -2.45 3.41 -0.23 0.86 -0.08 -1.26 -4.88 116.55 111.92 3iba n ASP 301 Ca 0.03 0.92 0.10 0.00 -1.51 0.00 0.00 54.79 54.33 3iba n ASP 301 Cb 0.32 -1.38 0.37 0.00 2.34 0.00 0.00 41.12 42.77 3iba n ASP 301 CO 0.00 0.00 0.00 -0.65 0.12 0.00 0.00 177.20 176.67 3iba h PRO 302 N 9.59 0.69 -0.52 -0.67 0.11 -1.99 -1.57 132.00 137.65 3iba h PRO 302 Ca -0.47 -0.04 -0.11 0.00 0.11 0.00 0.00 66.00 65.49 3iba h PRO 302 Cb 1.27 -0.16 -0.02 0.00 0.11 0.00 0.00 31.00 32.21 3iba h PRO 302 CO 0.95 0.46 -0.10 0.00 -0.21 0.00 0.00 178.00 179.10 3iba h ALA 303 N 1.60 0.84 -0.34 -0.75 0.00 -1.97 -0.79 119.26 117.85 3iba h ALA 303 Ca 0.38 -0.34 -0.17 0.00 0.00 0.00 0.00 54.91 54.78 3iba h ALA 303 Cb 0.51 -0.19 -0.00 0.00 0.00 0.00 0.00 17.79 18.11 3iba h ALA 303 CO -0.15 0.65 -0.46 0.87 0.00 0.00 0.00 179.25 180.16 3iba h LYS 304 N 0.86 0.90 -0.71 0.00 1.57 -1.74 -2.57 116.57 114.89 3iba h LYS 304 Ca 0.14 -0.51 -0.04 0.00 -1.87 0.00 0.00 60.65 58.36 3iba h LYS 304 Cb 0.64 0.04 -0.03 0.00 0.08 0.00 0.00 32.23 32.96 3iba h LYS 304 CO 0.04 1.16 0.27 0.28 -0.57 0.00 0.00 179.45 180.64 3iba h VAL 305 N 0.72 1.25 -0.74 0.50 2.07 -1.22 -2.54 116.25 116.29 3iba h VAL 305 Ca 0.04 -0.80 0.01 0.00 0.82 0.00 0.00 66.70 66.77 3iba h VAL 305 Cb 1.06 0.44 -0.04 0.00 -1.52 0.00 0.00 31.29 31.22 3iba h VAL 305 CO 0.11 0.32 0.49 0.00 0.02 0.00 0.00 177.57 178.50 3iba h ALA 306 N 1.13 1.47 -0.56 1.67 0.00 -1.06 -0.77 119.26 121.15 3iba h ALA 306 Ca 0.24 -0.05 -0.09 0.00 0.00 0.00 0.00 54.91 55.01 3iba h ALA 306 Cb 0.23 -0.30 -0.02 0.00 0.00 0.00 0.00 17.79 17.70 3iba h ALA 306 CO -0.02 0.49 0.01 0.28 0.00 0.00 0.00 179.25 180.01 3iba h VAL 307 N 1.00 1.26 -0.37 0.00 2.07 -1.18 -0.82 116.25 118.22 3iba h VAL 307 Ca 0.27 -1.11 -0.03 0.00 0.82 0.00 0.00 66.70 66.65 3iba h VAL 307 Cb -0.12 0.86 -0.02 0.00 -1.52 0.00 0.00 31.29 30.50 3iba h VAL 307 CO -0.06 0.40 0.09 0.58 0.02 0.00 0.00 177.57 178.60 3iba h VAL 308 N 0.87 1.22 -0.59 2.57 2.07 -1.00 -0.68 116.25 120.72 3iba h VAL 308 Ca 0.16 -0.75 -0.06 0.00 0.82 0.00 0.00 66.70 66.87 3iba h VAL 308 Cb 0.53 1.02 -0.03 0.00 -1.52 0.00 0.00 31.29 31.29 3iba h VAL 308 CO 0.03 0.26 0.13 0.11 0.02 0.00 0.00 177.57 178.12 3iba h LYS 309 N 0.44 0.91 -0.41 1.57 1.57 -1.09 -1.62 116.57 117.95 3iba h LYS 309 Ca 0.12 -0.20 -0.02 0.00 -1.87 0.00 0.00 60.65 58.68 3iba h LYS 309 Cb 0.29 -0.13 -0.02 0.00 0.08 0.00 0.00 32.23 32.46 3iba h LYS 309 CO 0.00 0.82 0.18 -0.09 -0.57 0.00 0.00 179.45 179.79 3iba h ARG 310 N 0.87 0.60 -0.97 3.15 2.43 -0.98 -1.75 114.38 117.74 3iba h ARG 310 Ca 0.19 -0.10 0.02 0.00 -0.81 0.00 0.00 59.98 59.28 3iba h ARG 310 Cb 0.33 -0.10 -0.05 0.00 -0.42 0.00 0.00 29.97 29.72 3iba h ARG 310 CO 0.00 0.54 0.64 -0.07 -1.51 0.00 0.00 179.97 179.57 3iba h LEU 311 N 0.52 1.08 -0.56 3.80 3.38 -0.78 -0.83 115.31 121.92 3iba h LEU 311 Ca 0.14 -0.02 -0.06 0.00 0.09 0.00 0.00 57.88 58.03 3iba h LEU 311 Cb 0.16 -0.26 -0.02 0.00 0.09 0.00 0.00 40.66 40.63 3iba h LEU 311 CO -0.01 0.76 0.13 1.88 0.09 0.00 0.00 178.44 181.29 3iba h TYR 312 N 1.26 0.95 -0.56 1.13 0.05 -1.12 -1.54 116.97 117.14 3iba h TYR 312 Ca 0.37 -0.12 -0.09 0.00 0.05 0.00 0.00 58.73 58.94 3iba h TYR 312 Cb -0.07 -0.27 -0.02 0.00 1.01 0.00 0.00 36.73 37.38 3iba h TYR 312 CO -0.00 0.82 -0.02 0.77 -1.05 0.00 0.00 178.16 178.68 3iba h SER 313 N 0.81 0.96 1.28 3.88 0.02 -0.85 -2.98 113.55 116.67 3iba h SER 313 Ca 0.18 -0.27 -0.09 0.00 -0.84 0.00 0.00 61.79 60.76 3iba h SER 313 Cb 0.35 -0.26 -0.01 0.00 0.14 0.00 0.00 62.40 62.62 3iba h SER 313 CO 0.00 1.03 -0.44 -0.33 -1.14 0.00 0.00 176.83 175.96 3iba h GLU 314 N 0.90 0.00 -0.07 3.45 5.08 -1.11 -3.15 114.58 119.69 3iba h GLU 314 Ca 0.16 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.52 3iba h GLU 314 Cb 0.55 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.80 3iba h GLU 314 CO 0.03 0.44 0.00 0.00 -1.00 0.00 0.00 179.01 178.48 3iba n ALA 315 N -2.24 2.57 -3.75 3.43 0.00 -0.58 -4.94 120.51 114.99 3iba n ALA 315 Ca 0.01 -0.28 -0.23 0.00 0.00 0.00 0.00 53.44 52.94 3iba n ALA 315 Cb 0.64 -1.20 0.02 0.00 0.00 0.00 0.00 19.45 18.92 3iba n ALA 315 CO 0.00 0.00 0.00 -1.71 0.00 0.00 0.00 177.50 175.79 3iba n ASN 316 N -0.31 -1.48 0.00 0.00 2.85 -1.19 -4.87 115.26 110.26 3iba n ASN 316 Ca 0.14 -0.89 0.10 0.00 -0.11 0.00 0.00 54.58 53.82 3iba n ASN 316 Cb 0.17 -3.75 0.44 0.00 1.24 0.00 0.00 39.78 37.88 3iba n ASN 316 CO 0.00 0.00 0.00 0.18 -2.11 0.00 0.00 177.26 175.33 3iba n LEU 317 N -4.27 0.00 -0.01 1.20 4.77 -1.23 -2.43 117.00 115.03 3iba n LEU 317 Ca -0.28 0.46 -0.04 0.00 -0.03 0.00 0.00 56.01 56.13 3iba n LEU 317 Cb 0.67 -0.46 0.19 0.00 -2.33 0.00 0.00 43.42 41.49 3iba n LEU 317 CO 0.70 -0.15 0.76 0.06 -1.33 0.00 0.00 177.39 177.43 3iba h GLN 318 N 0.00 0.54 0.00 3.23 -0.00 -1.89 -1.84 115.11 115.14 3iba h GLN 318 Ca 0.00 -0.19 -0.13 0.00 -0.00 0.00 0.00 58.65 58.33 3iba h GLN 318 Cb 0.31 -0.04 -0.02 0.00 -0.00 0.00 0.00 27.48 27.73 3iba h GLN 318 CO 0.00 0.72 -0.61 0.00 -0.00 0.00 0.00 178.83 178.94 3iba h ALA 319 N 1.30 0.88 -0.06 0.06 0.00 -1.86 -2.58 119.26 117.00 3iba h ALA 319 Ca 0.08 -0.55 -0.22 0.00 0.00 0.00 0.00 54.91 54.21 3iba h ALA 319 Cb 0.63 -0.10 0.00 0.00 0.00 0.00 0.00 17.79 18.33 3iba h ALA 319 CO 0.04 0.76 -0.85 -0.44 0.00 0.00 0.00 179.25 178.77 3iba h ASP 320 N 0.00 0.63 -0.45 0.00 5.19 -1.58 -2.29 116.42 117.92 3iba h ASP 320 Ca -0.01 -0.46 -0.13 0.00 -0.62 0.00 0.00 57.03 55.82 3iba h ASP 320 Cb 1.16 -0.19 -0.01 0.00 0.18 0.00 0.00 39.33 40.47 3iba h ASP 320 CO 0.08 1.24 -0.21 0.15 -3.12 0.00 0.00 179.24 177.37 3iba h PHE 321 N 0.32 1.08 -0.75 4.55 3.57 -1.33 -0.67 116.94 123.71 3iba h PHE 321 Ca -0.06 -0.27 -0.05 0.00 3.53 0.00 0.00 57.97 61.13 3iba h PHE 321 Cb 1.46 -0.25 -0.03 0.00 2.79 0.00 0.00 35.95 39.92 3iba h PHE 321 CO 0.06 1.07 0.29 0.00 -2.23 0.00 0.00 178.31 177.51 3iba h ALA 322 N 0.84 1.10 -0.27 2.41 0.00 -1.48 0.54 119.26 122.40 3iba h ALA 322 Ca 0.10 -0.19 -0.12 0.00 0.00 0.00 0.00 54.91 54.70 3iba h ALA 322 Cb 0.79 -0.30 -0.01 0.00 0.00 0.00 0.00 17.79 18.27 3iba h ALA 322 CO 0.06 0.64 -0.33 0.00 0.00 0.00 0.00 179.25 179.63 3iba h ALA 323 N 1.22 0.92 -0.16 0.00 0.00 -1.32 -1.38 119.26 118.54 3iba h ALA 323 Ca 0.25 -0.40 -0.12 0.00 0.00 0.00 0.00 54.91 54.64 3iba h ALA 323 Cb 0.22 -0.12 0.00 0.00 0.00 0.00 0.00 17.79 17.89 3iba h ALA 323 CO -0.02 0.62 -0.38 -0.92 0.00 0.00 0.00 179.25 178.55 3iba h TYR 324 N 0.49 0.69 -0.52 0.00 3.20 -0.64 -2.97 116.97 117.22 3iba h TYR 324 Ca 0.06 -0.26 0.01 0.00 3.14 0.00 0.00 58.73 61.67 3iba h TYR 324 Cb 0.81 -0.12 -0.03 0.00 1.54 0.00 0.00 36.73 38.93 3iba h TYR 324 CO 0.03 1.00 0.34 1.49 -1.64 0.00 0.00 178.16 179.39 3iba h GLU 325 N 0.17 0.68 -0.80 1.82 4.81 0.11 -1.49 114.58 119.88 3iba h GLU 325 Ca -0.00 -0.04 0.03 0.00 -0.13 0.00 0.00 59.36 59.21 3iba h GLU 325 Cb 0.99 -0.15 -0.04 0.00 0.63 0.00 0.00 28.75 30.17 3iba h GLU 325 CO 0.08 0.45 0.53 0.00 -0.73 0.00 0.00 179.01 179.34 3iba h ALA 326 N 1.19 1.49 -0.31 2.92 0.00 -1.30 -0.16 119.26 123.09 3iba h ALA 326 Ca 0.19 -0.04 -0.14 0.00 0.00 0.00 0.00 54.91 54.92 3iba h ALA 326 Cb -0.08 -0.29 -0.00 0.00 0.00 0.00 0.00 17.79 17.41 3iba h ALA 326 CO -0.04 0.44 -0.34 1.49 0.00 0.00 0.00 179.25 180.80 3iba h GLU 327 N 1.01 0.78 -0.50 0.00 4.57 -1.31 -2.67 114.58 116.46 3iba h GLU 327 Ca 0.31 -0.42 -0.03 0.00 -1.18 0.00 0.00 59.36 58.04 3iba h GLU 327 Cb -0.01 0.02 -0.02 0.00 -0.16 0.00 0.00 28.75 28.58 3iba h GLU 327 CO -0.08 1.05 0.22 0.28 -1.18 0.00 0.00 179.01 179.29 3iba h VAL 328 N 0.54 1.21 -0.49 0.32 2.07 -0.78 -2.12 116.25 117.01 3iba h VAL 328 Ca 0.05 -0.62 0.08 0.00 0.82 0.00 0.00 66.70 67.02 3iba h VAL 328 Cb 0.92 0.68 -0.06 0.00 -1.52 0.00 0.00 31.29 31.31 3iba h VAL 328 CO 0.08 0.24 0.12 0.58 0.02 0.00 0.00 177.57 178.61 3iba h VAL 329 N 0.67 0.76 -0.38 2.57 2.07 -1.05 0.13 116.25 121.01 3iba h VAL 329 Ca 0.17 -0.09 0.07 0.00 0.82 0.00 0.00 66.70 67.67 3iba h VAL 329 Cb 0.17 0.47 -0.06 0.00 -1.52 0.00 0.00 31.29 30.35 3iba h VAL 329 CO -0.02 0.05 0.02 0.03 0.02 0.00 0.00 177.57 177.67 3iba h ARG 330 N 0.27 0.12 0.06 1.57 3.08 -1.14 -1.02 114.38 117.32 3iba h ARG 330 Ca 0.24 -0.01 -0.24 0.00 0.07 0.00 0.00 59.98 60.04 3iba h ARG 330 Cb 0.30 -0.03 -0.01 0.00 0.08 0.00 0.00 29.97 30.32 3iba h ARG 330 CO -0.29 0.08 -1.08 0.93 -1.07 0.00 0.00 179.97 178.54 3iba h GLU 331 N 0.13 0.22 -0.34 0.04 5.08 -0.84 -2.07 114.58 116.80 3iba h GLU 331 Ca 0.19 -0.32 -0.11 0.00 -1.00 0.00 0.00 59.36 58.12 3iba h GLU 331 Cb 0.25 0.11 -0.01 0.00 0.50 0.00 0.00 28.75 29.61 3iba h GLU 331 CO -0.30 1.10 -0.21 0.28 -1.00 0.00 0.00 179.01 178.89 3iba h VAL 332 N 0.09 1.29 -0.93 3.13 2.07 -0.74 -2.09 116.25 119.07 3iba h VAL 332 Ca -0.08 -1.35 0.03 0.00 0.82 0.00 0.00 66.70 66.12 3iba h VAL 332 Cb 1.78 1.43 -0.05 0.00 -1.52 0.00 0.00 31.29 32.93 3iba h VAL 332 CO 0.17 0.44 0.61 -0.08 0.02 0.00 0.00 177.57 178.73 3iba h GLU 333 N 0.51 1.17 -0.48 1.57 4.81 -1.21 -1.11 114.58 119.84 3iba h GLU 333 Ca 0.07 -0.07 -0.03 0.00 -0.13 0.00 0.00 59.36 59.20 3iba h GLU 333 Cb 0.76 -0.26 -0.02 0.00 0.63 0.00 0.00 28.75 29.86 3iba h GLU 333 CO 0.06 0.77 0.17 1.03 -0.73 0.00 0.00 179.01 180.31 3iba h SER 334 N 1.20 0.68 0.33 1.04 0.87 -1.27 -2.63 113.55 113.77 3iba h SER 334 Ca 0.36 -0.19 -0.18 0.00 -1.23 0.00 0.00 61.79 60.56 3iba h SER 334 Cb -0.04 -0.18 -0.01 0.00 -0.44 0.00 0.00 62.40 61.74 3iba h SER 334 CO -0.11 0.68 -0.73 -0.07 -0.53 0.00 0.00 176.83 176.07 3iba h LEU 335 N 0.64 0.41 -0.86 2.23 3.38 -1.09 -2.50 115.31 117.52 3iba h LEU 335 Ca 0.16 -0.27 -0.06 0.00 0.09 0.00 0.00 57.88 57.80 3iba h LEU 335 Cb 0.23 -0.12 -0.03 0.00 0.09 0.00 0.00 40.66 40.83 3iba h LEU 335 CO -0.01 1.01 0.18 0.40 0.09 0.00 0.00 178.44 180.11 3iba h ILE 336 N 0.23 1.25 -0.49 1.22 2.04 -1.19 -0.89 117.51 119.68 3iba h ILE 336 Ca -0.03 -0.89 -0.07 0.00 1.00 0.00 0.00 64.86 64.88 3iba h ILE 336 Cb 1.30 0.54 -0.02 0.00 -0.74 0.00 0.00 36.82 37.91 3iba h ILE 336 CO 0.12 0.34 0.03 -0.33 0.00 0.00 0.00 178.15 178.31 3iba h GLU 337 N 0.99 0.79 -0.05 2.37 4.39 -1.37 -2.68 114.58 119.02 3iba h GLU 337 Ca 0.21 -0.20 -0.11 0.00 0.34 0.00 0.00 59.36 59.61 3iba h GLU 337 Cb 0.31 -0.10 -0.01 0.00 -0.10 0.00 0.00 28.75 28.85 3iba h GLU 337 CO -0.00 0.78 -0.47 1.96 -1.16 0.00 0.00 179.01 180.11 3iba h GLN 338 N 0.74 0.12 0.00 2.33 1.08 -1.02 -2.98 115.11 115.38 3iba h GLN 338 Ca 0.15 -0.06 -0.05 0.00 -1.45 0.00 0.00 58.65 57.24 3iba h GLN 338 Cb 0.41 0.00 -0.01 0.00 -0.05 0.00 0.00 27.48 27.84 3iba h GLN 338 CO 0.01 0.57 -0.24 -0.07 -0.95 0.00 0.00 178.83 178.15 3iba h LEU 339 N 0.10 0.00 -1.99 1.46 3.38 -0.86 -3.17 115.31 114.23 3iba h LEU 339 Ca 0.00 0.00 -0.02 0.00 0.09 0.00 0.00 57.88 57.96 3iba h LEU 339 Cb 0.87 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 41.62 3iba h LEU 339 CO 0.07 0.24 -0.08 0.11 0.09 0.00 0.00 178.44 178.87 3iba h LYS 340 N 0.00 0.00 -0.50 1.13 1.57 -1.32 -2.21 116.57 115.24 3iba h LYS 340 Ca -0.00 0.00 0.02 0.00 -1.87 0.00 0.00 60.65 58.80 3iba h LYS 340 Cb 0.77 0.00 -0.03 0.00 0.08 0.00 0.00 32.23 33.05 3iba h LYS 340 CO 0.03 0.08 0.31 0.28 -0.57 0.00 0.00 179.45 179.58 3iba h VAL 341 N 0.00 1.07 0.00 0.50 2.07 -1.69 -3.31 116.25 114.88 3iba h VAL 341 Ca -0.00 -0.21 -0.24 0.00 0.82 0.00 0.00 66.70 67.07 3iba h VAL 341 Cb 0.32 0.40 -0.04 0.00 -1.52 0.00 0.00 31.29 30.45 3iba h VAL 341 CO 0.01 0.11 -1.88 0.29 0.02 0.00 0.00 177.57 176.12 3iba n LYS 342 N -4.79 1.77 -3.42 1.57 5.02 -1.21 -4.92 118.16 112.18 3iba n LYS 342 Ca 0.03 0.00 -0.20 0.00 -2.02 0.00 0.00 58.31 56.12 3iba n LYS 342 Cb 0.06 -1.33 -0.10 0.00 -0.02 0.00 0.00 35.03 33.64 3iba n LYS 342 CO 0.00 0.00 0.00 0.45 -0.52 0.00 0.00 177.40 177.33 3iba s SER 343 N -4.67 1.96 0.32 4.39 0.15 -0.84 -4.84 113.70 110.18 3iba s SER 343 Ca -0.08 -1.23 0.06 0.00 0.70 0.00 0.00 55.95 55.40 3iba s SER 343 Cb 0.04 0.29 0.56 0.00 -1.71 0.00 0.00 66.02 65.20 3iba s SER 343 CO 0.51 -0.35 1.79 -0.65 1.20 0.00 0.00 173.24 175.73 3iba h PRO 344 N 7.81 0.32 -0.16 5.44 0.11 -1.72 -2.56 132.00 141.24 3iba h PRO 344 Ca -0.07 -0.11 -0.16 0.00 0.11 0.00 0.00 66.00 65.77 3iba h PRO 344 Cb 1.05 -0.02 -0.01 0.00 0.11 0.00 0.00 31.00 32.13 3iba h PRO 344 CO 0.31 0.56 -0.56 1.15 -0.21 0.00 0.00 178.00 179.24 3iba h THR 345 N 0.29 1.33 -0.18 -1.15 2.02 -1.93 -1.06 112.91 112.23 3iba h THR 345 Ca 0.05 -1.83 -0.12 0.00 0.77 0.00 0.00 66.41 65.27 3iba h THR 345 Cb 0.60 1.82 -0.01 0.00 -1.74 0.00 0.00 68.15 68.82 3iba h THR 345 CO 0.04 0.56 -0.42 0.15 0.37 0.00 0.00 175.52 176.23 3iba h PHE 346 N 0.39 0.50 -0.37 3.16 3.57 -1.91 -2.20 116.94 120.08 3iba h PHE 346 Ca 0.00 -0.14 -0.08 0.00 3.53 0.00 0.00 57.97 61.28 3iba h PHE 346 Cb 1.10 -0.11 -0.02 0.00 2.79 0.00 0.00 35.95 39.72 3iba h PHE 346 CO 0.04 0.77 -0.11 0.00 -2.23 0.00 0.00 178.31 176.78 3iba h ALA 347 N 1.21 1.12 -0.44 2.41 0.00 -1.09 -1.73 119.26 120.74 3iba h ALA 347 Ca 0.03 -0.29 -0.11 0.00 0.00 0.00 0.00 54.91 54.53 3iba h ALA 347 Cb 0.88 -0.16 -0.01 0.00 0.00 0.00 0.00 17.79 18.50 3iba h ALA 347 CO 0.07 0.55 -0.16 1.49 0.00 0.00 0.00 179.25 181.20 3iba h GLU 348 N 0.58 0.89 -0.40 0.00 4.57 -1.10 -2.02 114.58 117.10 3iba h GLU 348 Ca 0.10 -0.37 0.05 0.00 -1.18 0.00 0.00 59.36 57.97 3iba h GLU 348 Cb 0.54 -0.04 -0.05 0.00 -0.16 0.00 0.00 28.75 29.05 3iba h GLU 348 CO 0.03 1.01 0.13 0.77 -1.18 0.00 0.00 179.01 179.78 3iba h SER 349 N 0.72 0.13 -0.69 1.04 0.02 -1.08 -0.74 113.55 112.95 3iba h SER 349 Ca 0.10 0.05 -0.03 0.00 -0.84 0.00 0.00 61.79 61.07 3iba h SER 349 Cb 0.72 0.04 -0.03 0.00 0.14 0.00 0.00 62.40 63.26 3iba h SER 349 CO 0.05 0.11 0.33 0.58 -1.14 0.00 0.00 176.83 176.76 3iba h VAL 350 N 0.29 1.23 -0.82 2.27 2.07 -1.28 -1.23 116.25 118.77 3iba h VAL 350 Ca 0.18 -0.66 -0.04 0.00 0.82 0.00 0.00 66.70 67.01 3iba h VAL 350 Cb 0.18 0.34 -0.04 0.00 -1.52 0.00 0.00 31.29 30.24 3iba h VAL 350 CO -0.20 0.28 0.36 0.00 0.02 0.00 0.00 177.57 178.03 3iba h ALA 351 N 1.35 1.09 0.07 1.67 0.00 -0.62 0.12 119.26 122.94 3iba h ALA 351 Ca 0.24 -0.18 -0.00 0.00 0.00 0.00 0.00 54.91 54.97 3iba h ALA 351 Cb 0.12 -0.32 0.00 0.00 0.00 0.00 0.00 17.79 17.59 3iba h ALA 351 CO -0.03 0.66 -0.03 0.28 0.00 0.00 0.00 179.25 180.13 3iba h VAL 352 N 1.18 1.14 -0.50 0.00 2.07 -0.81 -1.55 116.25 117.77 3iba h VAL 352 Ca 0.28 -0.72 0.10 0.00 0.82 0.00 0.00 66.70 67.18 3iba h VAL 352 Cb 0.17 1.61 -0.09 0.00 -1.52 0.00 0.00 31.29 31.46 3iba h VAL 352 CO -0.03 0.18 -0.06 0.58 0.02 0.00 0.00 177.57 178.26 3iba h VAL 353 N -0.41 0.55 -0.76 2.57 2.07 -1.05 -1.34 116.25 117.87 3iba h VAL 353 Ca -0.01 -0.02 -0.02 0.00 0.82 0.00 0.00 66.70 67.47 3iba h VAL 353 Cb 0.36 0.49 -0.04 0.00 -1.52 0.00 0.00 31.29 30.58 3iba h VAL 353 CO 0.01 0.01 0.41 -0.25 0.02 0.00 0.00 177.57 177.77 3iba h TRP 354 N 0.06 1.06 -0.48 1.57 2.91 -0.74 -1.74 115.95 118.59 3iba h TRP 354 Ca 0.25 -0.03 0.01 0.00 1.13 0.00 0.00 58.89 60.24 3iba h TRP 354 Cb 0.38 -0.34 -0.02 0.00 -0.51 0.00 0.00 29.16 28.67 3iba h TRP 354 CO -0.37 0.75 0.31 1.49 -1.03 0.00 0.00 178.44 179.60 3iba h GLU 355 N 1.06 0.62 -0.56 2.65 4.81 -0.49 0.12 114.58 122.79 3iba h GLU 355 Ca 0.27 -0.04 -0.07 0.00 -0.13 0.00 0.00 59.36 59.39 3iba h GLU 355 Cb 0.05 -0.14 -0.02 0.00 0.63 0.00 0.00 28.75 29.27 3iba h GLU 355 CO -0.04 0.41 0.07 0.87 -0.73 0.00 0.00 179.01 179.59 3iba h LYS 356 N 0.64 0.90 -0.30 1.92 1.57 -1.09 -1.47 116.57 118.74 3iba h LYS 356 Ca 0.18 -0.23 -0.09 0.00 -1.87 0.00 0.00 60.65 58.64 3iba h LYS 356 Cb -0.06 -0.11 -0.01 0.00 0.08 0.00 0.00 32.23 32.12 3iba h LYS 356 CO -0.04 0.85 -0.17 1.15 -0.57 0.00 0.00 179.45 180.67 3iba h THR 357 N 0.85 1.30 -0.37 -0.16 2.02 -1.00 -2.77 112.91 112.77 3iba h THR 357 Ca 0.17 -1.29 -0.09 0.00 0.77 0.00 0.00 66.41 65.97 3iba h THR 357 Cb 0.41 1.49 -0.02 0.00 -1.74 0.00 0.00 68.15 68.29 3iba h THR 357 CO 0.01 0.41 -0.15 -0.74 0.37 0.00 0.00 175.52 175.42 3iba h HIS 358 N 0.39 0.75 -0.00 3.16 -0.00 -0.63 -3.20 115.15 115.62 3iba h HIS 358 Ca 0.06 -0.14 0.00 0.00 -0.00 0.00 0.00 60.37 60.29 3iba h HIS 358 Cb 0.70 -0.19 0.00 0.00 -0.00 0.00 0.00 27.41 27.92 3iba h HIS 358 CO 0.06 0.79 -0.42 1.63 -0.00 0.00 0.00 177.93 180.00 3iba n LYS 359 N -4.16 0.39 -1.99 5.26 5.02 -0.57 -4.97 118.16 117.14 3iba n LYS 359 Ca 0.01 -0.23 -0.41 0.00 -2.02 0.00 0.00 58.31 55.66 3iba n LYS 359 Cb 0.37 -1.50 -0.01 0.00 -0.02 0.00 0.00 35.03 33.88 3iba n LYS 359 CO 0.00 0.00 0.00 -0.98 -0.52 0.00 0.00 177.40 175.90 3iba s ARG 360 N -2.78 4.24 0.00 1.97 1.70 -1.05 -4.93 118.95 118.10 3iba s ARG 360 Ca 0.17 2.35 0.04 0.00 -0.47 0.00 0.00 55.73 57.82 3iba s ARG 360 Cb 0.18 -3.01 0.05 0.00 -0.57 0.00 0.00 34.95 31.60 3iba s ARG 360 CO 0.63 -0.34 0.78 1.63 -1.08 0.00 0.00 175.30 176.91 3iba n LYS 361 N 0.63 0.69 0.00 3.89 4.76 -1.26 -5.08 118.16 121.78 3iba n LYS 361 Ca 0.01 -1.05 0.00 0.00 -2.87 0.00 0.00 58.31 54.40 3iba n LYS 361 Cb 0.41 -1.08 0.00 0.00 -1.84 0.00 0.00 35.03 32.52 3iba n LYS 361 CO 0.00 0.00 0.00 0.36 -1.37 0.00 0.00 177.40 176.39