#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3i1m n ILE 3 N 0.00 0.00 0.00 -1.44 5.41 -1.26 -4.79 119.36 117.28 3i1m n ILE 3 Ca 0.00 0.00 0.00 0.00 1.00 0.00 0.00 62.75 63.75 3i1m n ILE 3 Cb 0.00 0.00 0.00 0.00 -0.71 0.00 0.00 39.64 38.93 3i1m n ILE 3 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 176.55 177.72 3i1m n LYS 4 N 0.00 0.00 0.00 0.38 0.00 -1.26 -5.07 118.16 112.21 3i1m n LYS 4 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58.31 58.31 3i1m n LYS 4 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35.03 35.03 3i1m n LYS 4 CO 0.00 0.00 0.00 -1.13 0.00 0.00 0.00 177.40 176.27 3i1m n SER 5 N 0.00 0.00 -3.78 3.14 3.41 -1.26 -1.40 113.62 113.72 3i1m n SER 5 Ca 0.00 0.00 -0.42 0.00 -0.26 0.00 0.00 58.87 58.19 3i1m n SER 5 Cb 0.00 0.00 0.00 0.00 -0.26 0.00 0.00 64.21 63.95 3i1m n SER 5 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 3i1m n ALA 6 N 0.00 5.50 0.51 7.33 0.00 -1.26 -3.62 120.51 128.98 3i1m n ALA 6 Ca 0.00 -4.07 0.11 0.00 0.00 0.00 0.00 53.44 49.48 3i1m n ALA 6 Cb 0.00 -3.29 -0.02 0.00 0.00 0.00 0.00 19.45 16.14 3i1m n ALA 6 CO 0.00 0.00 0.00 0.36 0.00 0.00 0.00 177.50 177.86 3i1m n LYS 7 N 5.06 0.32 0.29 0.00 2.85 -0.50 -3.79 118.16 122.39 3i1m n LYS 7 Ca 0.47 -0.02 0.15 0.00 -1.05 0.00 0.00 58.31 57.85 3i1m n LYS 7 Cb 0.38 -1.58 0.87 0.00 -0.65 0.00 0.00 35.03 34.04 3i1m n LYS 7 CO 0.00 0.00 0.00 1.57 -0.05 0.00 0.00 177.40 178.92 3i1m h LYS 8 N 0.00 0.00 -0.65 -1.58 2.10 -1.84 -2.63 116.57 111.97 3i1m h LYS 8 Ca 0.00 0.00 -0.03 0.00 -2.00 0.00 0.00 60.65 58.62 3i1m h LYS 8 Cb 0.75 0.00 -0.03 0.00 -0.90 0.00 0.00 32.23 32.06 3i1m h LYS 8 CO 0.00 0.04 0.28 -0.09 -2.00 0.00 0.00 179.45 177.68 3i1m h ARG 9 N 0.00 0.96 -0.26 0.07 9.65 -1.86 0.40 114.38 123.35 3i1m h ARG 9 Ca -0.00 -0.16 -0.04 0.00 -1.10 0.00 0.00 59.98 58.68 3i1m h ARG 9 Cb 0.11 -0.16 -0.01 0.00 -1.39 0.00 0.00 29.97 28.52 3i1m h ARG 9 CO 0.01 0.79 -0.00 0.00 2.80 0.00 0.00 179.97 183.56 3i1m h ALA 10 N 1.12 0.34 0.00 2.80 0.00 -1.71 -0.77 119.26 121.05 3i1m h ALA 10 Ca 0.22 -0.22 -0.05 0.00 0.00 0.00 0.00 54.91 54.85 3i1m h ALA 10 Cb 0.17 -0.09 -0.01 0.00 0.00 0.00 0.00 17.79 17.86 3i1m h ALA 10 CO -0.02 0.08 -0.25 0.97 0.00 0.00 0.00 179.25 180.02 3i1m h ILE 11 N 0.23 1.00 -0.56 0.00 2.10 -1.38 -0.89 117.51 118.02 3i1m h ILE 11 Ca 0.07 -0.93 -0.11 0.00 1.08 0.00 0.00 64.86 64.97 3i1m h ILE 11 Cb 0.42 1.53 -0.02 0.00 -1.09 0.00 0.00 36.82 37.66 3i1m h ILE 11 CO 0.01 0.25 -0.10 -0.61 -1.08 0.00 0.00 178.15 176.62 3i1m h GLN 12 N 0.00 1.05 0.00 2.19 4.15 0.11 -3.02 115.11 119.59 3i1m h GLN 12 Ca -0.00 -0.39 -0.06 0.00 0.77 0.00 0.00 58.65 58.97 3i1m h GLN 12 Cb 0.51 -0.07 -0.01 0.00 0.21 0.00 0.00 27.48 28.12 3i1m h GLN 12 CO 0.03 1.08 -0.28 0.66 -1.93 0.00 0.00 178.83 178.39 3i1m h SER 13 N 0.93 0.00 0.43 -0.69 4.64 0.10 -2.83 113.55 116.13 3i1m h SER 13 Ca 0.15 0.00 -0.15 0.00 -0.47 0.00 0.00 61.79 61.32 3i1m h SER 13 Cb 0.67 0.00 -0.01 0.00 -0.31 0.00 0.00 62.40 62.75 3i1m h SER 13 CO 0.05 0.28 -0.63 -0.08 -0.87 0.00 0.00 176.83 175.59 3i1m h GLU 14 N 0.00 0.19 -0.18 4.77 4.22 -1.21 0.20 114.58 122.57 3i1m h GLU 14 Ca -0.00 -0.14 0.05 0.00 0.08 0.00 0.00 59.36 59.35 3i1m h GLU 14 Cb 1.17 0.02 -0.06 0.00 0.50 0.00 0.00 28.75 30.38 3i1m h GLU 14 CO 0.04 0.75 -0.23 -0.22 -2.18 0.00 0.00 179.01 177.17 3i1m h LYS 15 N 0.14 -0.26 -0.61 1.92 3.11 -1.37 -1.21 116.57 118.29 3i1m h LYS 15 Ca -0.01 0.02 0.01 0.00 -2.81 0.00 0.00 60.65 57.86 3i1m h LYS 15 Cb 1.13 0.06 -0.03 0.00 -1.00 0.00 0.00 32.23 32.39 3i1m h LYS 15 CO 0.09 -0.17 0.39 0.00 -2.81 0.00 0.00 179.45 176.96 3i1m h ALA 16 N 0.74 0.78 -0.86 5.00 0.00 -1.38 -2.29 119.26 121.24 3i1m h ALA 16 Ca 0.12 -0.03 0.15 0.00 0.00 0.00 0.00 54.91 55.15 3i1m h ALA 16 Cb 0.44 -0.22 -0.15 0.00 0.00 0.00 0.00 17.79 17.86 3i1m h ALA 16 CO -0.34 0.17 -0.32 -0.09 0.00 0.00 0.00 179.25 178.68 3i1m h ARG 17 N 0.79 -0.04 -0.24 0.00 1.12 0.56 -0.54 114.38 116.04 3i1m h ARG 17 Ca 0.23 0.00 -0.18 0.00 -1.11 0.00 0.00 59.98 58.92 3i1m h ARG 17 Cb -0.05 0.01 -0.00 0.00 -0.01 0.00 0.00 29.97 29.92 3i1m h ARG 17 CO -0.07 -0.03 -0.58 0.87 -3.11 0.00 0.00 179.97 177.06 3i1m h LYS 18 N -0.04 0.76 0.00 0.20 1.57 -0.99 -2.29 116.57 115.79 3i1m h LYS 18 Ca 0.35 -0.50 0.00 0.00 -1.87 0.00 0.00 60.65 58.63 3i1m h LYS 18 Cb 0.61 0.07 0.00 0.00 0.08 0.00 0.00 32.23 32.98 3i1m h LYS 18 CO -0.89 1.13 0.00 1.58 -0.57 0.00 0.00 179.45 180.70 3i1m n HIS 19 N -3.98 0.00 -0.07 -1.35 -0.00 -0.35 -2.23 115.22 107.23 3i1m n HIS 19 Ca -0.04 0.00 -0.02 0.00 0.46 0.00 0.00 57.72 58.12 3i1m n HIS 19 Cb 0.64 -0.12 -0.02 0.00 -0.12 0.00 0.00 29.99 30.37 3i1m n HIS 19 CO 0.00 0.00 0.00 0.09 0.46 0.00 0.00 176.34 176.89 3i1m n ASN 20 N -1.04 -0.19 -0.32 0.26 5.03 -0.39 -1.50 115.26 117.10 3i1m n ASN 20 Ca 0.00 0.86 0.01 0.00 0.87 0.00 0.00 54.58 56.32 3i1m n ASN 20 Cb 0.00 -0.31 0.06 0.00 -1.02 0.00 0.00 39.78 38.50 3i1m n ASN 20 CO 0.00 0.00 0.00 0.00 -1.83 0.00 0.00 177.26 175.43 3i1m n ALA 21 N -2.90 -0.02 0.05 5.41 0.00 -0.86 0.15 120.51 122.33 3i1m n ALA 21 Ca 0.00 0.86 -0.12 0.00 0.00 0.00 0.00 53.44 54.19 3i1m n ALA 21 Cb 0.05 -0.43 -0.07 0.00 0.00 0.00 0.00 19.45 19.00 3i1m n ALA 21 CO 0.00 0.00 0.00 0.66 0.00 0.00 0.00 177.50 178.16 3i1m h SER 22 N 0.00 -0.03 0.41 0.00 4.64 -0.80 -0.25 113.55 117.52 3i1m h SER 22 Ca 0.32 -0.04 -0.02 0.00 -0.47 0.00 0.00 61.79 61.58 3i1m h SER 22 Cb 0.54 0.01 0.00 0.00 -0.31 0.00 0.00 62.40 62.64 3i1m h SER 22 CO -0.85 0.02 -0.20 0.03 -0.87 0.00 0.00 176.83 174.97 3i1m h ARG 23 N -0.08 -0.53 -0.92 4.77 2.47 -0.88 -3.11 114.38 116.10 3i1m h ARG 23 Ca -0.00 0.04 0.27 0.00 -1.26 0.00 0.00 59.98 59.02 3i1m h ARG 23 Cb 0.07 0.12 -0.15 0.00 -1.65 0.00 0.00 29.97 28.36 3i1m h ARG 23 CO 0.01 -0.26 0.29 -0.09 0.56 0.00 0.00 179.97 180.48 3i1m h ARG 24 N -0.75 0.18 0.00 0.04 2.43 0.15 0.83 114.38 117.27 3i1m h ARG 24 Ca -0.06 -0.01 0.00 0.00 -0.81 0.00 0.00 59.98 59.10 3i1m h ARG 24 Cb 0.52 -0.04 0.00 0.00 -0.42 0.00 0.00 29.97 30.03 3i1m h ARG 24 CO 0.09 0.12 0.00 0.45 -1.51 0.00 0.00 179.97 179.13 3i1m n SER 25 N -5.23 0.00 -0.30 -3.80 2.88 -0.12 -2.32 113.62 104.73 3i1m n SER 25 Ca 0.25 0.78 0.14 0.00 -1.33 0.00 0.00 58.87 58.72 3i1m n SER 25 Cb 0.79 -0.31 0.32 0.00 -0.75 0.00 0.00 64.21 64.26 3i1m n SER 25 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 3i1m h MET 26 N 0.00 0.26 -0.75 -1.46 -0.00 -1.41 1.45 114.93 113.01 3i1m h MET 26 Ca 0.00 -0.02 0.09 0.00 -0.00 0.00 0.00 59.70 59.77 3i1m h MET 26 Cb 0.00 -0.06 -0.10 0.00 -0.00 0.00 0.00 31.60 31.44 3i1m h MET 26 CO 0.00 0.17 -0.37 -0.12 -0.00 0.00 0.00 176.91 176.59 3i1m n MET 27 N -5.16 -0.26 0.10 -0.10 0.00 0.25 -0.12 117.12 111.83 3i1m n MET 27 Ca 0.23 1.15 0.13 0.00 0.00 0.00 0.00 57.70 59.20 3i1m n MET 27 Cb 0.71 -1.70 0.35 0.00 0.00 0.00 0.00 33.22 32.59 3i1m n MET 27 CO 0.00 0.00 0.00 2.89 0.00 0.00 0.00 175.97 178.86 3i1m n ARG 28 N -5.02 0.27 0.11 2.12 1.85 0.48 -3.13 116.66 113.35 3i1m n ARG 28 Ca 0.04 0.19 -0.23 0.00 -1.00 0.00 0.00 57.85 56.85 3i1m n ARG 28 Cb 0.25 -1.78 -0.14 0.00 -1.05 0.00 0.00 32.46 29.73 3i1m n ARG 28 CO 0.00 0.00 0.00 1.79 -0.01 0.00 0.00 177.63 179.41 3i1m h THR 29 N 0.00 1.30 -0.01 8.89 1.35 0.73 -1.30 112.91 123.87 3i1m h THR 29 Ca 0.00 -2.55 0.00 0.00 -0.55 0.00 0.00 66.41 63.31 3i1m h THR 29 Cb 0.75 2.88 -0.00 0.00 -1.73 0.00 0.00 68.15 70.05 3i1m h THR 29 CO 0.00 0.77 0.03 -0.26 -0.25 0.00 0.00 175.52 175.81 3i1m h PHE 30 N 0.16 0.00 0.16 4.73 -1.00 -0.54 0.27 116.94 120.71 3i1m h PHE 30 Ca -0.21 0.00 -0.31 0.00 2.81 0.00 0.00 57.97 60.26 3i1m h PHE 30 Cb 1.99 0.00 0.03 0.00 3.61 0.00 0.00 35.95 41.58 3i1m h PHE 30 CO 0.13 0.00 -1.32 0.82 -1.61 0.00 0.00 178.31 176.33 3i1m h ILE 31 N 0.00 1.29 -0.89 -0.55 2.04 -1.46 -3.23 117.51 114.70 3i1m h ILE 31 Ca 0.01 -2.55 0.11 0.00 1.00 0.00 0.00 64.86 63.43 3i1m h ILE 31 Cb 0.06 2.80 -0.07 0.00 -0.74 0.00 0.00 36.82 38.88 3i1m h ILE 31 CO -0.00 0.77 0.57 0.11 0.00 0.00 0.00 178.15 179.61 3i1m h LYS 32 N 0.23 0.80 -0.91 2.37 1.79 0.68 -1.05 116.57 120.47 3i1m h LYS 32 Ca -0.21 -0.05 0.17 0.00 -2.18 0.00 0.00 60.65 58.39 3i1m h LYS 32 Cb 2.00 -0.18 -0.07 0.00 -1.58 0.00 0.00 32.23 32.39 3i1m h LYS 32 CO 0.25 0.53 0.59 0.87 -1.08 0.00 0.00 179.45 180.61 3i1m h LYS 33 N 0.82 0.59 0.19 3.15 1.79 -1.22 0.12 116.57 122.02 3i1m h LYS 33 Ca 0.43 -0.04 -0.01 0.00 -2.18 0.00 0.00 60.65 58.85 3i1m h LYS 33 Cb 0.51 -0.13 0.00 0.00 -1.58 0.00 0.00 32.23 31.03 3i1m h LYS 33 CO -0.19 0.39 -0.09 0.28 -1.08 0.00 0.00 179.45 178.76 3i1m h VAL 34 N 0.61 0.61 -1.18 0.50 2.07 -1.32 -2.64 116.25 114.89 3i1m h VAL 34 Ca 0.48 -1.06 0.38 0.00 0.82 0.00 0.00 66.70 67.32 3i1m h VAL 34 Cb 0.90 1.04 -0.13 0.00 -1.52 0.00 0.00 31.29 31.59 3i1m h VAL 34 CO -0.22 0.17 0.74 0.22 0.02 0.00 0.00 177.57 178.49 3i1m h TYR 35 N -0.95 0.65 0.00 1.57 3.20 -1.12 0.82 116.97 121.14 3i1m h TYR 35 Ca -0.03 0.03 -0.06 0.00 3.14 0.00 0.00 58.73 61.81 3i1m h TYR 35 Cb 0.47 -0.17 -0.01 0.00 1.54 0.00 0.00 36.73 38.56 3i1m h TYR 35 CO 0.07 -0.16 -0.29 0.00 -1.64 0.00 0.00 178.16 176.14 3i1m h ALA 36 N 1.68 1.01 0.07 1.82 0.00 -0.70 -2.62 119.26 120.52 3i1m h ALA 36 Ca 0.76 -0.26 -0.24 0.00 0.00 0.00 0.00 54.91 55.16 3i1m h ALA 36 Cb 2.15 -0.05 -0.01 0.00 0.00 0.00 0.00 17.79 19.89 3i1m h ALA 36 CO -0.45 0.36 -1.11 0.00 0.00 0.00 0.00 179.25 178.05 3i1m h ALA 37 N 1.71 0.24 0.15 0.00 0.00 0.10 -3.17 119.26 118.29 3i1m h ALA 37 Ca -0.00 -0.85 -0.01 0.00 0.00 0.00 0.00 54.91 54.05 3i1m h ALA 37 Cb 0.81 -0.04 0.00 0.00 0.00 0.00 0.00 17.79 18.56 3i1m h ALA 37 CO 0.04 1.01 -0.07 0.82 0.00 0.00 0.00 179.25 181.05 3i1m h ILE 38 N 0.07 0.68 0.00 0.00 1.08 -1.26 -1.30 117.51 116.77 3i1m h ILE 38 Ca -0.09 -1.18 0.00 0.00 -0.39 0.00 0.00 64.86 63.20 3i1m h ILE 38 Cb 1.82 1.19 0.00 0.00 -3.07 0.00 0.00 36.82 36.76 3i1m h ILE 38 CO 0.17 0.19 0.02 1.21 -0.69 0.00 0.00 178.15 179.05 3i1m n GLU 39 N -4.89 0.00 0.00 2.37 2.13 -1.00 -2.55 120.64 116.70 3i1m n GLU 39 Ca -0.06 0.26 0.00 0.00 0.66 0.00 0.00 57.16 58.02 3i1m n GLU 39 Cb 0.23 -1.52 0.00 0.00 0.27 0.00 0.00 31.44 30.43 3i1m n GLU 39 CO 0.00 0.00 0.00 0.00 -0.41 0.00 0.00 177.13 176.72 3i1m n ALA 40 N -1.25 0.00 0.00 4.31 0.00 -1.11 -5.06 120.51 117.39 3i1m n ALA 40 Ca 0.00 -0.10 0.00 0.00 0.00 0.00 0.00 53.44 53.34 3i1m n ALA 40 Cb 0.02 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.47 3i1m n ALA 40 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 3i1m n GLY 41 N 1.97 0.54 3.49 0.00 0.00 -0.51 -5.10 105.19 105.58 3i1m n GLY 41 Ca 0.00 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.59 3i1m n GLY 41 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 3i1m s ASP 42 N 0.00 6.46 0.32 1.61 -0.00 -1.21 -4.84 116.67 119.02 3i1m s ASP 42 Ca 0.00 -1.55 0.08 0.00 -0.00 0.00 0.00 52.55 51.08 3i1m s ASP 42 Cb 0.00 -2.46 0.81 0.00 -0.00 0.00 0.00 42.92 41.27 3i1m s ASP 42 CO 0.00 -1.32 1.77 0.07 -0.00 0.00 0.00 175.17 175.69 3i1m h LYS 43 N 9.33 0.67 -0.44 8.23 2.10 -1.87 0.23 116.57 134.81 3i1m h LYS 43 Ca 0.04 -0.04 -0.05 0.00 -2.00 0.00 0.00 60.65 58.60 3i1m h LYS 43 Cb 1.03 -0.15 -0.02 0.00 -0.90 0.00 0.00 32.23 32.19 3i1m h LYS 43 CO 1.22 0.44 0.08 0.00 -2.00 0.00 0.00 179.45 179.19 3i1m h ALA 44 N 1.66 1.31 0.00 0.07 0.00 -1.90 0.16 119.26 120.56 3i1m h ALA 44 Ca 0.59 -0.19 0.00 0.00 0.00 0.00 0.00 54.91 55.30 3i1m h ALA 44 Cb 1.02 -0.18 0.00 0.00 0.00 0.00 0.00 17.79 18.62 3i1m h ALA 44 CO -0.38 0.48 -0.31 0.00 0.00 0.00 0.00 179.25 179.04 3i1m n ALA 45 N -2.47 2.83 -0.04 0.00 0.00 -0.20 -3.71 120.51 116.93 3i1m n ALA 45 Ca 0.03 -0.20 -0.01 0.00 0.00 0.00 0.00 53.44 53.26 3i1m n ALA 45 Cb 0.23 -1.29 -0.00 0.00 0.00 0.00 0.00 19.45 18.38 3i1m n ALA 45 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3i1m h ALA 46 N 2.78 0.00 -0.80 0.00 0.00 0.21 -3.22 119.26 118.23 3i1m h ALA 46 Ca 0.00 -0.09 0.23 0.00 0.00 0.00 0.00 54.91 55.06 3i1m h ALA 46 Cb 0.61 0.07 -0.03 0.00 0.00 0.00 0.00 17.79 18.43 3i1m h ALA 46 CO 0.00 0.07 0.60 1.96 0.00 0.00 0.00 179.25 181.88 3i1m h GLN 47 N -0.66 0.00 -0.35 0.00 1.08 -1.22 0.50 115.11 114.46 3i1m h GLN 47 Ca 0.00 0.00 0.07 0.00 -1.45 0.00 0.00 58.65 57.27 3i1m h GLN 47 Cb 0.07 0.00 -0.07 0.00 -0.05 0.00 0.00 27.48 27.43 3i1m h GLN 47 CO 0.00 0.00 -0.09 -0.22 -0.95 0.00 0.00 178.83 177.57 3i1m h LYS 48 N 0.00 -0.01 -0.03 1.46 3.11 -1.66 -2.11 116.57 117.34 3i1m h LYS 48 Ca 0.38 0.00 -0.01 0.00 -2.81 0.00 0.00 60.65 58.21 3i1m h LYS 48 Cb 1.58 0.00 -0.00 0.00 -1.00 0.00 0.00 32.23 32.81 3i1m h LYS 48 CO -0.00 -0.01 -0.03 0.00 -2.81 0.00 0.00 179.45 176.60 3i1m h ALA 49 N 1.34 0.04 -0.82 5.00 0.00 -0.05 -3.14 119.26 121.62 3i1m h ALA 49 Ca 0.17 -0.27 0.24 0.00 0.00 0.00 0.00 54.91 55.05 3i1m h ALA 49 Cb 0.27 -0.01 -0.03 0.00 0.00 0.00 0.00 17.79 18.02 3i1m h ALA 49 CO -0.37 -0.18 0.60 0.35 0.00 0.00 0.00 179.25 179.65 3i1m h PHE 50 N -0.42 0.00 -0.00 0.00 3.04 -1.12 0.92 116.94 119.36 3i1m h PHE 50 Ca 0.00 0.00 0.00 0.00 3.98 0.00 0.00 57.97 61.95 3i1m h PHE 50 Cb 0.55 0.00 0.00 0.00 2.56 0.00 0.00 35.95 39.06 3i1m h PHE 50 CO 0.10 0.00 -0.38 0.09 -2.02 0.00 0.00 178.31 176.10 3i1m n ASN 51 N -4.26 0.67 -0.05 0.41 3.02 -0.81 -2.13 115.26 112.11 3i1m n ASN 51 Ca 0.17 -0.46 -0.06 0.00 -0.03 0.00 0.00 54.58 54.19 3i1m n ASN 51 Cb 0.90 0.17 -0.15 0.00 -0.61 0.00 0.00 39.78 40.10 3i1m n ASN 51 CO 0.00 0.00 0.00 1.21 -2.62 0.00 0.00 177.26 175.85 3i1m n GLU 52 N -1.18 0.66 0.17 3.52 2.13 0.20 -4.32 120.64 121.82 3i1m n GLU 52 Ca 0.08 0.07 0.11 0.00 0.66 0.00 0.00 57.16 58.08 3i1m n GLU 52 Cb 0.34 -1.62 0.10 0.00 0.27 0.00 0.00 31.44 30.52 3i1m n GLU 52 CO 0.00 0.00 0.00 0.00 -0.41 0.00 0.00 177.13 176.72 3i1m h MET 53 N 0.00 0.00 -0.31 5.31 -0.00 -1.24 -3.35 114.93 115.35 3i1m h MET 53 Ca -0.37 0.00 0.06 0.00 -0.00 0.00 0.00 59.70 59.38 3i1m h MET 53 Cb 1.96 0.00 -0.05 0.00 -0.00 0.00 0.00 31.60 33.51 3i1m h MET 53 CO 0.04 0.05 -0.02 0.37 -0.00 0.00 0.00 176.91 177.35 3i1m h GLN 54 N 0.00 0.06 -0.11 -0.10 4.15 -1.62 -2.06 115.11 115.43 3i1m h GLN 54 Ca -0.01 -0.00 -0.07 0.00 0.77 0.00 0.00 58.65 59.35 3i1m h GLN 54 Cb 1.05 -0.01 -0.00 0.00 0.21 0.00 0.00 27.48 28.73 3i1m h GLN 54 CO 0.01 0.04 -0.18 -1.00 -1.93 0.00 0.00 178.83 175.76 3i1m h PRO 55 N 0.06 0.32 -0.89 -2.39 0.13 -1.82 -2.49 132.00 124.93 3i1m h PRO 55 Ca 0.15 -0.20 0.18 0.00 -0.87 0.00 0.00 66.00 65.26 3i1m h PRO 55 Cb 0.21 0.02 -0.07 0.00 0.13 0.00 0.00 31.00 31.29 3i1m h PRO 55 CO -0.27 0.78 0.58 0.97 -0.23 0.00 0.00 178.00 179.83 3i1m h ILE 56 N -0.10 0.73 0.00 -3.56 6.09 -1.65 0.22 117.51 119.23 3i1m h ILE 56 Ca 0.01 -0.17 0.00 0.00 -1.37 0.00 0.00 64.86 63.33 3i1m h ILE 56 Cb 0.76 0.19 0.00 0.00 0.47 0.00 0.00 36.82 38.24 3i1m h ILE 56 CO 0.04 0.09 -0.04 0.58 -3.07 0.00 0.00 178.15 175.76 3i1m h VAL 57 N 0.49 0.00 -1.20 2.19 2.07 -1.37 -2.54 116.25 115.89 3i1m h VAL 57 Ca 0.46 -0.48 0.37 0.00 0.82 0.00 0.00 66.70 67.87 3i1m h VAL 57 Cb 1.01 0.00 -0.12 0.00 -1.52 0.00 0.00 31.29 30.66 3i1m h VAL 57 CO -0.19 0.00 0.77 0.44 0.02 0.00 0.00 177.57 178.61 3i1m h ASP 58 N -0.48 0.33 0.55 0.57 3.32 -1.37 -0.56 116.42 118.77 3i1m h ASP 58 Ca 0.00 0.12 -0.03 0.00 0.02 0.00 0.00 57.03 57.15 3i1m h ASP 58 Cb 0.04 0.09 0.01 0.00 0.22 0.00 0.00 39.33 39.68 3i1m h ASP 58 CO 0.00 -0.10 -0.26 -0.09 -1.72 0.00 0.00 179.24 177.07 3i1m h ARG 59 N 0.20 -0.71 -0.86 3.56 2.43 -0.68 -2.47 114.38 115.86 3i1m h ARG 59 Ca 0.74 0.05 0.25 0.00 -0.81 0.00 0.00 59.98 60.21 3i1m h ARG 59 Cb 2.16 0.16 -0.03 0.00 -0.42 0.00 0.00 29.97 31.83 3i1m h ARG 59 CO -0.40 -0.47 0.66 1.96 -1.51 0.00 0.00 179.97 180.21 3i1m h GLN 60 N -1.02 0.00 -0.55 0.20 1.08 -0.86 0.22 115.11 114.18 3i1m h GLN 60 Ca -0.08 0.00 -0.10 0.00 -1.45 0.00 0.00 58.65 57.03 3i1m h GLN 60 Cb 0.56 0.00 -0.02 0.00 -0.05 0.00 0.00 27.48 27.98 3i1m h GLN 60 CO 0.12 0.00 -0.04 0.00 -0.95 0.00 0.00 178.83 177.96 3i1m h ALA 61 N 1.48 0.75 -0.23 3.87 0.00 -0.97 0.52 119.26 124.68 3i1m h ALA 61 Ca 0.41 -0.32 -0.06 0.00 0.00 0.00 0.00 54.91 54.93 3i1m h ALA 61 Cb 1.72 -0.20 -0.01 0.00 0.00 0.00 0.00 17.79 19.30 3i1m h ALA 61 CO -0.00 0.61 -0.14 0.00 0.00 0.00 0.00 179.25 179.72 3i1m h ALA 62 N 0.95 1.33 0.00 0.00 0.00 -0.12 -2.59 119.26 118.82 3i1m h ALA 62 Ca 0.15 -0.25 -0.14 0.00 0.00 0.00 0.00 54.91 54.66 3i1m h ALA 62 Cb 0.59 -0.12 -0.02 0.00 0.00 0.00 0.00 17.79 18.25 3i1m h ALA 62 CO 0.04 0.45 -0.68 0.87 0.00 0.00 0.00 179.25 179.92 3i1m h LYS 63 N 0.36 0.00 -0.04 0.00 1.79 -0.53 -3.48 116.57 114.66 3i1m h LYS 63 Ca 0.07 0.00 0.00 0.00 -2.18 0.00 0.00 60.65 58.54 3i1m h LYS 63 Cb 0.47 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 31.12 3i1m h LYS 63 CO 0.03 0.68 0.00 0.41 -1.08 0.00 0.00 179.45 179.49 3i1m n GLY 64 N 0.99 1.46 0.00 3.86 0.00 0.17 -5.00 105.19 106.66 3i1m n GLY 64 Ca 0.00 -0.07 0.01 0.00 0.00 0.00 0.00 46.02 45.97 3i1m n GLY 64 CO 0.00 0.00 0.00 1.47 0.00 0.00 0.00 173.32 174.79 3i1m n LEU 65 N -0.02 0.09 -0.06 0.99 -0.00 -1.14 -4.40 117.00 112.46 3i1m n LEU 65 Ca 0.00 -0.39 0.03 0.00 -0.00 0.00 0.00 56.01 55.65 3i1m n LEU 65 Cb 0.04 0.00 0.05 0.00 -0.00 0.00 0.00 43.42 43.51 3i1m n LEU 65 CO 0.00 0.02 0.53 0.00 -0.00 0.00 0.00 177.39 177.94 3i1m n ILE 66 N -1.18 1.27 0.00 1.47 0.13 -1.26 -5.05 119.36 114.75 3i1m n ILE 66 Ca 0.00 -1.37 0.00 0.00 -1.10 0.00 0.00 62.75 60.28 3i1m n ILE 66 Cb 0.05 0.28 0.00 0.00 -0.84 0.00 0.00 39.64 39.12 3i1m n ILE 66 CO 0.00 0.00 0.00 1.57 2.80 0.00 0.00 176.55 180.92 3i1m n HIS 67 N -0.72 0.00 0.00 9.51 -0.00 -1.26 -4.00 115.22 118.74 3i1m n HIS 67 Ca 0.05 0.00 0.00 0.00 0.46 0.00 0.00 57.72 58.23 3i1m n HIS 67 Cb 0.38 0.00 0.00 0.00 -0.12 0.00 0.00 29.99 30.25 3i1m n HIS 67 CO 0.00 0.00 0.00 1.63 0.46 0.00 0.00 176.34 178.43 3i1m n LYS 68 N 0.11 0.00 -0.51 1.57 5.02 -1.26 -3.08 118.16 120.01 3i1m n LYS 68 Ca 0.00 0.00 0.08 0.00 -2.02 0.00 0.00 58.31 56.37 3i1m n LYS 68 Cb 0.00 0.00 0.28 0.00 -0.02 0.00 0.00 35.03 35.29 3i1m n LYS 68 CO 0.00 0.00 0.00 0.27 -0.52 0.00 0.00 177.40 177.15 3i1m n ASN 69 N 10.67 4.18 0.06 4.39 6.94 -1.26 -3.79 115.26 136.45 3i1m n ASN 69 Ca 0.00 -2.81 -0.12 0.00 -0.02 0.00 0.00 54.58 51.63 3i1m n ASN 69 Cb 0.00 -0.53 -0.02 0.00 -2.36 0.00 0.00 39.78 36.87 3i1m n ASN 69 CO 0.00 0.00 0.00 0.50 -1.03 0.00 0.00 177.26 176.73 3i1m h LYS 70 N 2.44 0.40 0.19 -3.83 3.64 -1.67 -2.25 116.57 115.49 3i1m h LYS 70 Ca 0.00 -0.39 0.00 0.00 -1.27 0.00 0.00 60.65 58.99 3i1m h LYS 70 Cb 1.45 0.10 -0.03 0.00 -0.41 0.00 0.00 32.23 33.34 3i1m h LYS 70 CO 0.24 1.05 -0.39 0.00 -2.27 0.00 0.00 179.45 178.08 3i1m h ALA 71 N 0.82 -0.95 -0.91 5.00 0.00 -1.69 -2.78 119.26 118.74 3i1m h ALA 71 Ca -0.06 -0.11 0.00 0.00 0.00 0.00 0.00 54.91 54.74 3i1m h ALA 71 Cb 1.48 0.73 0.00 0.00 0.00 0.00 0.00 17.79 20.00 3i1m h ALA 71 CO 0.15 -1.02 0.00 0.00 0.00 0.00 0.00 179.25 178.38 3i1m n ALA 72 N -2.76 0.00 -0.29 0.00 0.00 -1.16 -0.54 120.51 115.75 3i1m n ALA 72 Ca -0.07 0.00 -0.00 0.00 0.00 0.00 0.00 53.44 53.36 3i1m n ALA 72 Cb 0.32 0.31 0.04 0.00 0.00 0.00 0.00 19.45 20.12 3i1m n ALA 72 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.50 178.04 3i1m n ARG 73 N -2.03 -0.17 0.00 0.00 1.74 -0.86 -0.34 116.66 115.01 3i1m n ARG 73 Ca 0.00 1.17 0.00 0.00 -0.77 0.00 0.00 57.85 58.25 3i1m n ARG 73 Cb 0.00 -1.74 0.00 0.00 -1.02 0.00 0.00 32.46 29.70 3i1m n ARG 73 CO 0.00 0.00 0.00 0.72 -1.52 0.00 0.00 177.63 176.83 3i1m n HIS 74 N -5.13 0.00 -0.39 -1.55 8.25 0.30 0.51 115.22 117.20 3i1m n HIS 74 Ca 0.08 0.00 0.33 0.00 -0.26 0.00 0.00 57.72 57.87 3i1m n HIS 74 Cb 0.31 0.00 0.60 0.00 1.12 0.00 0.00 29.99 32.02 3i1m n HIS 74 CO 0.00 0.00 0.00 1.57 0.64 0.00 0.00 176.34 178.55 3i1m h LYS 75 N 0.00 0.12 0.40 -0.41 2.10 -0.98 0.36 116.57 118.16 3i1m h LYS 75 Ca 0.00 -0.01 -0.02 0.00 -2.00 0.00 0.00 60.65 58.62 3i1m h LYS 75 Cb 0.00 -0.03 0.00 0.00 -0.90 0.00 0.00 32.23 31.31 3i1m h LYS 75 CO 0.00 0.08 -0.19 0.00 -2.00 0.00 0.00 179.45 177.33 3i1m h ALA 76 N 1.75 -0.84 0.00 0.07 0.00 -0.31 -2.16 119.26 117.76 3i1m h ALA 76 Ca 0.81 -0.12 0.00 0.00 0.00 0.00 0.00 54.91 55.60 3i1m h ALA 76 Cb 2.29 0.21 0.00 0.00 0.00 0.00 0.00 17.79 20.29 3i1m h ALA 76 CO -0.54 -0.80 0.00 -2.95 0.00 0.00 0.00 179.25 174.95 3i1m h ASN 77 N -0.71 0.00 -0.35 0.00 -0.00 0.95 -2.54 115.58 112.94 3i1m h ASN 77 Ca -0.05 0.00 -0.07 0.00 -0.00 0.00 0.00 56.30 56.17 3i1m h ASN 77 Cb 0.41 0.00 -0.01 0.00 -0.00 0.00 0.00 38.32 38.72 3i1m h ASN 77 CO 0.09 0.00 -0.06 -0.07 -0.00 0.00 0.00 177.43 177.39 3i1m h LEU 78 N 0.00 0.66 0.47 6.14 3.38 -0.36 -3.28 115.31 122.32 3i1m h LEU 78 Ca 0.00 -0.35 -0.02 0.00 0.09 0.00 0.00 57.88 57.60 3i1m h LEU 78 Cb 0.60 -0.18 -0.01 0.00 0.09 0.00 0.00 40.66 41.16 3i1m h LEU 78 CO 0.00 0.85 -0.38 0.74 0.09 0.00 0.00 178.44 179.75 3i1m h THR 79 N 0.45 0.00 -0.40 0.22 2.02 -0.96 -2.82 112.91 111.41 3i1m h THR 79 Ca 0.09 0.00 0.04 0.00 0.77 0.00 0.00 66.41 67.31 3i1m h THR 79 Cb 0.55 0.00 -0.05 0.00 -1.74 0.00 0.00 68.15 66.92 3i1m h THR 79 CO 0.03 0.00 -0.24 0.00 0.37 0.00 0.00 175.52 175.68 3i1m n ALA 80 N -2.64 -0.26 0.20 6.16 0.00 -1.11 -0.38 120.51 122.49 3i1m n ALA 80 Ca -0.10 0.34 -0.15 0.00 0.00 0.00 0.00 53.44 53.53 3i1m n ALA 80 Cb 0.36 -0.05 -0.08 0.00 0.00 0.00 0.00 19.45 19.68 3i1m n ALA 80 CO 0.00 0.00 0.00 1.96 0.00 0.00 0.00 177.50 179.46 3i1m h GLN 81 N 0.00 -0.44 0.00 0.00 4.20 -1.61 -1.33 115.11 115.94 3i1m h GLN 81 Ca 0.06 0.03 0.00 0.00 0.06 0.00 0.00 58.65 58.80 3i1m h GLN 81 Cb 0.16 0.10 0.00 0.00 0.30 0.00 0.00 27.48 28.04 3i1m h GLN 81 CO -0.38 -0.24 0.30 0.44 -0.67 0.00 0.00 178.83 178.27 3i1m n ILE 82 N -5.25 0.65 -1.04 2.54 -6.64 0.49 -0.19 119.36 109.91 3i1m n ILE 82 Ca -0.10 0.73 0.00 0.00 -1.77 0.00 0.00 62.75 61.61 3i1m n ILE 82 Cb 0.22 -1.73 0.01 0.00 -1.44 0.00 0.00 39.64 36.70 3i1m n ILE 82 CO 0.00 0.00 0.00 -0.46 -1.77 0.00 0.00 176.55 174.32 3i1m n ASN 83 N -1.99 0.38 0.24 7.28 0.23 -1.17 -3.90 115.26 116.33 3i1m n ASN 83 Ca -0.01 -1.41 0.13 0.00 -0.53 0.00 0.00 54.58 52.77 3i1m n ASN 83 Cb 0.31 -0.05 0.43 0.00 -2.08 0.00 0.00 39.78 38.39 3i1m n ASN 83 CO 0.00 0.00 0.00 0.50 -0.93 0.00 0.00 177.26 176.83 3i1m h LYS 84 N 0.00 0.00 0.00 -3.83 3.11 0.62 -3.30 116.57 113.18 3i1m h LYS 84 Ca 0.00 0.00 0.00 0.00 -2.81 0.00 0.00 60.65 57.84 3i1m h LYS 84 Cb 1.00 0.00 0.00 0.00 -1.00 0.00 0.00 32.23 32.23 3i1m h LYS 84 CO 0.00 0.07 -0.15 -0.11 -2.81 0.00 0.00 179.45 176.45 3i1m n LEU 85 N -3.16 0.00 0.00 5.20 7.94 -1.25 -5.08 117.00 120.65 3i1m n LEU 85 Ca 0.02 -0.74 0.00 0.00 -1.11 0.00 0.00 56.01 54.18 3i1m n LEU 85 Cb 0.43 0.00 0.00 0.00 0.53 0.00 0.00 43.42 44.38 3i1m n LEU 85 CO 0.31 0.51 0.04 0.00 -1.11 0.00 0.00 177.39 177.15