#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3i1q n LYS 2 N 0.00 -1.19 -0.05 0.00 4.81 -1.26 -4.56 118.16 115.91 3i1q n LYS 2 Ca 0.00 1.29 -0.01 0.00 -0.87 0.00 0.00 58.31 58.72 3i1q n LYS 2 Cb 0.00 -2.98 -0.00 0.00 0.02 0.00 0.00 35.03 32.07 3i1q n LYS 2 CO 0.00 0.00 0.00 1.04 1.17 0.00 0.00 177.40 179.61 3i1q n GLN 3 N -0.07 -0.04 -0.06 1.64 3.00 -1.26 -0.46 117.38 120.13 3i1q n GLN 3 Ca 0.02 0.18 -0.02 0.00 -0.01 0.00 0.00 57.00 57.18 3i1q n GLN 3 Cb 0.09 -0.27 -0.01 0.00 0.00 0.00 0.00 30.24 30.05 3i1q n GLN 3 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.06 177.51 3i1q n SER 4 N -4.16 -0.14 0.00 1.08 2.88 -1.26 0.12 113.62 112.13 3i1q n SER 4 Ca 0.01 0.88 0.04 0.00 -1.33 0.00 0.00 58.87 58.46 3i1q n SER 4 Cb 0.04 -0.35 0.18 0.00 -0.75 0.00 0.00 64.21 63.33 3i1q n SER 4 CO 0.00 0.00 0.00 0.23 -1.23 0.00 0.00 175.04 174.04 3i1q n MET 5 N -3.16 0.08 -0.06 -1.46 2.81 0.39 -2.55 117.12 113.17 3i1q n MET 5 Ca 0.00 0.25 -0.22 0.00 -1.81 0.00 0.00 57.70 55.93 3i1q n MET 5 Cb 0.04 -1.50 -0.13 0.00 -0.71 0.00 0.00 33.22 30.92 3i1q n MET 5 CO 0.00 0.00 0.00 1.17 1.51 0.00 0.00 175.97 178.65 3i1q n LYS 6 N -1.33 0.67 0.28 0.03 4.81 0.33 -3.27 118.16 119.68 3i1q n LYS 6 Ca 0.03 0.32 0.14 0.00 -0.87 0.00 0.00 58.31 57.94 3i1q n LYS 6 Cb 0.06 -1.66 0.84 0.00 0.02 0.00 0.00 35.03 34.29 3i1q n LYS 6 CO 0.00 0.00 0.00 0.00 1.17 0.00 0.00 177.40 178.57 3i1q h ALA 7 N -0.20 1.36 -0.36 3.14 0.00 -0.88 -2.13 119.26 120.18 3i1q h ALA 7 Ca -0.46 -0.05 -0.03 0.00 0.00 0.00 0.00 54.91 54.37 3i1q h ALA 7 Cb 1.79 -0.01 -0.02 0.00 0.00 0.00 0.00 17.79 19.55 3i1q h ALA 7 CO -0.07 0.07 0.12 0.00 0.00 0.00 0.00 179.25 179.37 3i1q h ARG 8 N 0.00 0.56 -0.24 0.00 3.08 -1.57 -2.76 114.38 113.44 3i1q h ARG 8 Ca -0.00 -0.12 -0.04 0.00 0.07 0.00 0.00 59.98 59.89 3i1q h ARG 8 Cb 0.17 -0.08 -0.01 0.00 0.08 0.00 0.00 29.97 30.13 3i1q h ARG 8 CO 0.01 0.57 -0.04 1.49 -1.07 0.00 0.00 179.97 180.93 3i1q h GLU 9 N 0.44 0.37 -0.41 0.04 4.57 -1.37 -2.14 114.58 116.08 3i1q h GLU 9 Ca 0.12 -0.07 -0.08 0.00 -1.18 0.00 0.00 59.36 58.15 3i1q h GLU 9 Cb 0.24 -0.06 -0.01 0.00 -0.16 0.00 0.00 28.75 28.76 3i1q h GLU 9 CO -0.01 0.43 -0.04 0.28 -1.18 0.00 0.00 179.01 178.50 3i1q h VAL 10 N 0.36 1.27 -0.63 0.32 2.07 -1.32 -0.86 116.25 117.45 3i1q h VAL 10 Ca 0.08 -1.09 -0.04 0.00 0.82 0.00 0.00 66.70 66.47 3i1q h VAL 10 Cb 0.30 1.14 -0.03 0.00 -1.52 0.00 0.00 31.29 31.19 3i1q h VAL 10 CO 0.01 0.37 0.24 0.50 0.02 0.00 0.00 177.57 178.71 3i1q h LYS 11 N 0.58 0.94 -0.24 1.57 3.64 -1.23 -0.30 116.57 121.54 3i1q h LYS 11 Ca 0.11 -0.18 -0.05 0.00 -1.27 0.00 0.00 60.65 59.27 3i1q h LYS 11 Cb 0.54 -0.15 -0.01 0.00 -0.41 0.00 0.00 32.23 32.19 3i1q h LYS 11 CO 0.03 0.80 -0.07 0.00 -2.27 0.00 0.00 179.45 177.94 3i1q h ARG 12 N 0.88 0.38 -0.03 1.90 3.08 -1.18 -0.32 114.38 119.09 3i1q h ARG 12 Ca 0.21 -0.08 -0.03 0.00 0.07 0.00 0.00 59.98 60.14 3i1q h ARG 12 Cb 0.22 -0.05 0.00 0.00 0.08 0.00 0.00 29.97 30.21 3i1q h ARG 12 CO -0.02 0.46 -0.12 0.28 -1.07 0.00 0.00 179.97 179.51 3i1q h VAL 13 N 0.36 1.49 -0.98 2.04 2.07 -0.79 -2.78 116.25 117.66 3i1q h VAL 13 Ca 0.08 -1.61 0.01 0.00 0.82 0.00 0.00 66.70 65.99 3i1q h VAL 13 Cb 0.36 2.48 -0.05 0.00 -1.52 0.00 0.00 31.29 32.56 3i1q h VAL 13 CO 0.02 0.44 0.64 0.00 0.02 0.00 0.00 177.57 178.68 3i1q h ALA 14 N 0.38 1.25 -0.31 1.67 0.00 -0.94 -2.96 119.26 118.35 3i1q h ALA 14 Ca -0.01 -0.08 -0.11 0.00 0.00 0.00 0.00 54.91 54.72 3i1q h ALA 14 Cb 0.77 -0.40 -0.01 0.00 0.00 0.00 0.00 17.79 18.15 3i1q h ALA 14 CO 0.02 0.65 -0.27 -0.07 0.00 0.00 0.00 179.25 179.59 3i1q h LEU 15 N 1.34 0.64 0.00 0.00 3.38 -1.11 -2.97 115.31 116.57 3i1q h LEU 15 Ca 0.36 -0.23 0.00 0.00 0.09 0.00 0.00 57.88 58.09 3i1q h LEU 15 Cb -0.14 -0.17 0.00 0.00 0.09 0.00 0.00 40.66 40.44 3i1q h LEU 15 CO -0.08 0.88 0.00 0.00 0.09 0.00 0.00 178.44 179.34 3i1q n ALA 16 N -2.50 1.76 0.00 1.53 0.00 -1.05 -2.39 120.51 117.87 3i1q n ALA 16 Ca -0.00 -0.05 0.00 0.00 0.00 0.00 0.00 53.44 53.38 3i1q n ALA 16 Cb 0.44 -1.15 0.00 0.00 0.00 0.00 0.00 19.45 18.74 3i1q n ALA 16 CO 0.00 0.00 0.00 -0.40 0.00 0.00 0.00 177.50 177.10 3i1q n ASP 17 N -1.09 4.76 0.24 0.00 3.85 -1.14 -3.98 116.55 119.18 3i1q n ASP 17 Ca 0.06 0.00 -0.10 0.00 -0.71 0.00 0.00 54.79 54.04 3i1q n ASP 17 Cb 0.04 0.74 -0.05 0.00 -1.35 0.00 0.00 41.12 40.51 3i1q n ASP 17 CO 0.00 0.00 0.00 0.11 -1.01 0.00 0.00 177.20 176.30 3i1q h LYS 18 N 0.00 -0.61 0.00 0.11 1.57 -1.32 -3.41 116.57 112.91 3i1q h LYS 18 Ca 0.00 0.04 0.00 0.00 -1.87 0.00 0.00 60.65 58.82 3i1q h LYS 18 Cb 0.42 0.14 0.00 0.00 0.08 0.00 0.00 32.23 32.86 3i1q h LYS 18 CO 0.00 -0.41 -0.03 1.88 -0.57 0.00 0.00 179.45 180.32 3i1q h TYR 19 N -0.73 0.00 -4.09 -1.35 -1.99 -1.79 -3.41 116.97 103.60 3i1q h TYR 19 Ca -0.06 0.00 -0.47 0.00 2.00 0.00 0.00 58.73 60.19 3i1q h TYR 19 Cb 0.48 0.00 0.14 0.00 2.00 0.00 0.00 36.73 39.35 3i1q h TYR 19 CO 0.08 0.00 0.26 -0.06 -0.00 0.00 0.00 178.16 178.44 3i1q s PHE 20 N -1.38 2.39 0.00 4.88 0.40 -1.25 -1.31 117.98 121.72 3i1q s PHE 20 Ca -0.01 1.13 0.00 0.00 -0.60 0.00 0.00 56.93 57.45 3i1q s PHE 20 Cb 0.00 -3.20 0.00 0.00 0.51 0.00 0.00 43.02 40.33 3i1q s PHE 20 CO 0.01 -2.38 0.00 0.00 0.70 0.00 0.00 175.22 173.55 3i1q n ALA 21 N -3.85 0.00 -2.32 5.36 0.00 -1.26 -4.10 120.51 114.35 3i1q n ALA 21 Ca 0.07 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.51 3i1q n ALA 21 Cb 0.56 -0.48 0.00 0.00 0.00 0.00 0.00 19.45 19.53 3i1q n ALA 21 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 177.50 178.67 3i1q n LYS 22 N -1.43 0.00 0.03 0.00 3.00 -0.42 -4.79 118.16 114.55 3i1q n LYS 22 Ca 0.00 0.00 0.01 0.00 -0.00 0.00 0.00 58.31 58.32 3i1q n LYS 22 Cb 0.00 0.00 0.07 0.00 0.00 0.00 0.00 35.03 35.10 3i1q n LYS 22 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.40 177.94 3i1q n ARG 23 N 0.00 0.02 0.00 1.64 1.74 -0.54 -0.25 116.66 119.26 3i1q n ARG 23 Ca 0.00 0.40 0.13 0.00 -0.77 0.00 0.00 57.85 57.62 3i1q n ARG 23 Cb 0.00 -1.71 0.75 0.00 -1.02 0.00 0.00 32.46 30.48 3i1q n ARG 23 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 3i1q n ALA 24 N -1.41 2.43 0.00 7.54 0.00 -1.10 -1.79 120.51 126.19 3i1q n ALA 24 Ca -0.00 -0.15 -0.12 0.00 0.00 0.00 0.00 53.44 53.17 3i1q n ALA 24 Cb 0.15 -1.43 0.01 0.00 0.00 0.00 0.00 19.45 18.18 3i1q n ALA 24 CO 0.00 0.00 0.00 1.05 0.00 0.00 0.00 177.50 178.55 3i1q h GLU 25 N 0.00 0.59 -5.18 0.00 4.11 -0.93 -3.37 114.58 109.80 3i1q h GLU 25 Ca 0.00 -0.43 -0.55 0.00 0.07 0.00 0.00 59.36 58.46 3i1q h GLU 25 Cb 0.09 0.07 -0.03 0.00 0.50 0.00 0.00 28.75 29.38 3i1q h GLU 25 CO 0.00 1.05 1.92 1.28 0.07 0.00 0.00 179.01 183.32 3i1q n LEU 26 N -3.92 4.30 0.00 3.06 4.32 -0.74 -2.34 117.00 121.68 3i1q n LEU 26 Ca -0.04 -3.45 0.00 0.00 -0.02 0.00 0.00 56.01 52.49 3i1q n LEU 26 Cb 0.67 -1.60 0.00 0.00 -1.62 0.00 0.00 43.42 40.87 3i1q n LEU 26 CO 0.49 -0.59 0.00 2.29 -1.22 0.00 0.00 177.39 178.36 3i1q n LYS 27 N 7.76 0.00 0.00 3.23 -0.00 -1.26 -4.79 118.16 123.10 3i1q n LYS 27 Ca 0.48 0.00 0.00 0.00 -0.00 0.00 0.00 58.31 58.79 3i1q n LYS 27 Cb 0.44 0.00 0.00 0.00 -0.00 0.00 0.00 35.03 35.47 3i1q n LYS 27 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.40 177.40 3i1q n ALA 28 N -0.05 -0.04 -0.24 0.58 0.00 -0.99 -1.70 120.51 118.06 3i1q n ALA 28 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.44 3i1q n ALA 28 Cb 0.00 0.00 0.13 0.00 0.00 0.00 0.00 19.45 19.58 3i1q n ALA 28 CO 0.00 0.00 0.00 0.82 0.00 0.00 0.00 177.50 178.32 3i1q h ILE 29 N 0.00 0.89 -0.77 0.00 2.04 -1.89 -0.33 117.51 117.45 3i1q h ILE 29 Ca 0.00 -0.22 0.17 0.00 1.00 0.00 0.00 64.86 65.81 3i1q h ILE 29 Cb 0.00 0.20 -0.05 0.00 -0.74 0.00 0.00 36.82 36.23 3i1q h ILE 29 CO 0.00 0.12 0.52 0.40 0.00 0.00 0.00 178.15 179.18 3i1q h ILE 30 N 0.64 0.75 0.00 -0.67 5.03 -1.85 -2.70 117.51 118.71 3i1q h ILE 30 Ca 0.33 -0.12 -0.04 0.00 -0.12 0.00 0.00 64.86 64.92 3i1q h ILE 30 Cb 0.31 0.38 -0.09 0.00 -3.03 0.00 0.00 36.82 34.38 3i1q h ILE 30 CO -0.24 0.06 -0.52 -1.20 -0.68 0.00 0.00 178.15 175.58 3i1q n SER 31 N -4.46 1.51 -4.32 1.72 7.64 -0.69 -4.84 113.62 110.18 3i1q n SER 31 Ca 0.15 -3.11 -0.16 0.00 1.01 0.00 0.00 58.87 56.75 3i1q n SER 31 Cb 0.60 -0.42 -0.10 0.00 -1.01 0.00 0.00 64.21 63.27 3i1q n SER 31 CO 0.00 0.00 0.00 -0.62 -3.01 0.00 0.00 175.04 171.41 3i1q s ASP 32 N -2.66 1.39 -0.60 6.43 2.15 -0.18 -4.96 116.67 118.25 3i1q s ASP 32 Ca 0.32 -1.32 -0.05 0.00 0.43 0.00 0.00 52.55 51.92 3i1q s ASP 32 Cb 0.32 0.11 -0.20 0.00 -0.30 0.00 0.00 42.92 42.85 3i1q s ASP 32 CO -0.06 -0.66 1.37 0.52 -0.17 0.00 0.00 175.17 176.17 3i1q n VAL 33 N -0.44 0.00 -2.26 1.11 0.31 -1.26 -4.60 118.33 111.19 3i1q n VAL 33 Ca -0.02 -0.34 0.00 0.00 -0.01 0.00 0.00 64.34 63.97 3i1q n VAL 33 Cb 0.65 0.00 -0.01 0.00 -0.91 0.00 0.00 33.84 33.57 3i1q n VAL 33 CO 0.00 0.00 0.00 0.59 -1.32 0.00 0.00 176.83 176.10 3i1q n ASN 34 N 3.69 0.23 0.00 4.52 3.02 -1.26 -5.08 115.26 120.37 3i1q n ASN 34 Ca 0.41 -1.93 0.00 0.00 -0.03 0.00 0.00 54.58 53.03 3i1q n ASN 34 Cb 0.13 -0.10 0.00 0.00 -0.61 0.00 0.00 39.78 39.20 3i1q n ASN 34 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 3i1q n ALA 35 N 0.26 0.00 0.00 5.41 0.00 -1.26 -5.13 120.51 119.79 3i1q n ALA 35 Ca -0.05 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.39 3i1q n ALA 35 Cb 0.92 0.00 0.00 0.00 0.00 0.00 0.00 19.45 20.37 3i1q n ALA 35 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 177.50 175.37 3i1q n ARG 40 N 0.00 -1.53 -3.04 0.00 0.63 -1.26 -5.24 116.66 106.22 3i1q n ARG 40 Ca 0.00 0.00 -0.45 0.00 -0.92 0.00 0.00 57.85 56.48 3i1q n ARG 40 Cb 0.00 0.00 -0.03 0.00 0.45 0.00 0.00 32.46 32.88 3i1q n ARG 40 CO 0.00 0.00 0.00 1.67 -2.51 0.00 0.00 177.63 176.79 3i1q s TRP 41 N -2.76 3.17 0.55 -0.14 -2.14 -1.26 -4.91 118.94 111.45 3i1q s TRP 41 Ca 0.00 -1.32 0.34 0.00 2.66 0.00 0.00 56.10 57.79 3i1q s TRP 41 Cb 0.00 -4.13 1.92 0.00 -3.10 0.00 0.00 33.47 28.15 3i1q s TRP 41 CO 0.00 -1.37 2.24 -0.97 -2.66 0.00 0.00 176.95 174.19 3i1q h ASN 42 N 8.79 0.00 0.00 -2.66 -1.24 -2.04 -2.83 115.58 115.60 3i1q h ASN 42 Ca -0.00 0.00 0.00 0.00 0.71 0.00 0.00 56.30 57.01 3i1q h ASN 42 Cb 1.05 0.00 0.00 0.00 0.73 0.00 0.00 38.32 40.10 3i1q h ASN 42 CO 1.05 0.03 0.18 0.00 -1.29 0.00 0.00 177.43 177.39 3i1q n ALA 43 N -2.22 0.69 0.09 1.57 0.00 -1.26 -3.05 120.51 116.33 3i1q n ALA 43 Ca -0.03 0.04 -0.11 0.00 0.00 0.00 0.00 53.44 53.34 3i1q n ALA 43 Cb 0.13 -0.75 -0.07 0.00 0.00 0.00 0.00 19.45 18.76 3i1q n ALA 43 CO 0.00 0.00 0.00 -0.39 0.00 0.00 0.00 177.50 177.11 3i1q h VAL 44 N 0.00 0.00 -0.05 0.00 -1.51 -1.82 0.19 116.25 113.06 3i1q h VAL 44 Ca 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 66.70 65.47 3i1q h VAL 44 Cb 0.36 0.00 0.00 0.00 -2.13 0.00 0.00 31.29 29.52 3i1q h VAL 44 CO 0.00 0.00 0.00 -0.11 -1.23 0.00 0.00 177.57 176.23 3i1q n LEU 45 N -4.46 1.44 0.08 4.19 7.94 -1.17 -3.77 117.00 121.25 3i1q n LEU 45 Ca -0.06 -0.52 -0.15 0.00 -1.11 0.00 0.00 56.01 54.18 3i1q n LEU 45 Cb 0.28 -0.03 -0.14 0.00 0.53 0.00 0.00 43.42 44.06 3i1q n LEU 45 CO 0.11 0.26 -0.11 0.11 -1.11 0.00 0.00 177.39 176.65 3i1q h LYS 46 N 2.15 0.22 0.00 1.96 1.79 -1.40 -3.20 116.57 118.09 3i1q h LYS 46 Ca 0.00 -0.38 0.00 0.00 -2.18 0.00 0.00 60.65 58.09 3i1q h LYS 46 Cb 0.46 0.14 0.00 0.00 -1.58 0.00 0.00 32.23 31.25 3i1q h LYS 46 CO 0.00 1.14 0.00 -0.11 -1.08 0.00 0.00 179.45 179.40 3i1q n LEU 47 N -3.47 0.16 -4.35 2.94 0.00 -0.00 -4.33 117.00 107.94 3i1q n LEU 47 Ca -0.10 0.54 -0.43 0.00 0.00 0.00 0.00 56.01 56.03 3i1q n LEU 47 Cb 1.02 -0.52 0.00 0.00 0.00 0.00 0.00 43.42 43.92 3i1q n LEU 47 CO 0.52 -0.33 2.12 1.67 0.00 0.00 0.00 177.39 181.37 3i1q n GLN 48 N -1.68 3.13 -2.71 1.96 -0.06 -1.21 -4.37 117.38 112.45 3i1q n GLN 48 Ca 0.03 -3.15 -0.05 0.00 -2.00 0.00 0.00 57.00 51.84 3i1q n GLN 48 Cb 0.18 -3.42 0.09 0.00 -4.06 0.00 0.00 30.24 23.03 3i1q n GLN 48 CO 0.00 0.00 0.00 0.25 -0.20 0.00 0.00 177.06 177.11 3i1q n THR 49 N 5.94 0.48 -1.88 1.69 -2.24 -1.26 -5.09 114.28 111.92 3i1q n THR 49 Ca 0.49 -2.02 -0.30 0.00 -2.27 0.00 0.00 64.05 59.95 3i1q n THR 49 Cb 0.44 0.98 0.04 0.00 -2.10 0.00 0.00 70.33 69.70 3i1q n THR 49 CO 0.00 0.00 0.00 -0.76 -0.57 0.00 0.00 175.07 173.74 3i1q s LEU 50 N -3.54 2.92 0.00 3.22 1.43 -1.26 -4.96 118.68 116.49 3i1q s LEU 50 Ca 0.21 1.15 0.00 0.00 -1.03 0.00 0.00 54.13 54.45 3i1q s LEU 50 Cb 0.41 -3.96 0.00 0.00 0.03 0.00 0.00 46.19 42.68 3i1q s LEU 50 CO -0.06 -1.32 0.00 -2.65 0.23 0.00 0.00 176.35 172.55 3i1q n PRO 51 N -2.99 0.00 0.00 1.29 -0.02 -1.26 -4.86 135.00 127.15 3i1q n PRO 51 Ca 0.07 0.00 0.00 0.00 -2.02 0.00 0.00 63.50 61.55 3i1q n PRO 51 Cb 0.57 0.00 0.00 0.00 -0.02 0.00 0.00 33.50 34.05 3i1q n PRO 51 CO 0.00 0.00 0.00 -2.13 1.98 0.00 0.00 175.50 175.35 3i1q n ARG 52 N 0.00 0.00 0.00 -0.52 3.00 -1.26 -4.87 116.66 113.01 3i1q n ARG 52 Ca 0.00 0.00 0.01 0.00 -0.00 0.00 0.00 57.85 57.86 3i1q n ARG 52 Cb 0.00 0.00 0.08 0.00 0.00 0.00 0.00 32.46 32.54 3i1q n ARG 52 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.63 177.38 3i1q n ASP 53 N 0.00 0.00 -4.30 6.15 10.43 -1.26 -3.97 116.55 123.60 3i1q n ASP 53 Ca 0.00 -0.56 -0.43 0.00 2.57 0.00 0.00 54.79 56.37 3i1q n ASP 53 Cb 0.00 0.00 0.00 0.00 1.84 0.00 0.00 41.12 42.96 3i1q n ASP 53 CO 0.00 0.00 0.00 -0.24 -1.07 0.00 0.00 177.20 175.89 3i1q n SER 54 N -0.63 5.15 -3.51 -2.24 2.88 -1.26 -4.10 113.62 109.92 3i1q n SER 54 Ca 0.02 -3.01 0.03 0.00 -1.33 0.00 0.00 58.87 54.58 3i1q n SER 54 Cb 0.01 -1.56 -0.05 0.00 -0.75 0.00 0.00 64.21 61.86 3i1q n SER 54 CO 0.00 0.00 0.00 -0.55 -1.23 0.00 0.00 175.04 173.26 3i1q s SER 55 N 2.38 -0.10 0.31 -3.46 0.15 -1.25 -4.84 113.70 106.89 3i1q s SER 55 Ca 0.43 0.15 0.03 0.00 0.70 0.00 0.00 55.95 57.26 3i1q s SER 55 Cb 0.01 1.07 0.62 0.00 -1.71 0.00 0.00 66.02 66.01 3i1q s SER 55 CO 0.01 -0.02 1.88 1.55 1.20 0.00 0.00 173.24 177.86 3i1q h PRO 56 N 5.80 0.90 0.00 5.44 0.13 -1.89 0.23 132.00 142.60 3i1q h PRO 56 Ca -0.22 -0.05 0.00 0.00 -0.87 0.00 0.00 66.00 64.85 3i1q h PRO 56 Cb 1.15 -0.20 0.00 0.00 0.13 0.00 0.00 31.00 32.08 3i1q h PRO 56 CO 0.18 0.59 0.00 -1.13 -0.23 0.00 0.00 178.00 177.41 3i1q n SER 57 N -4.54 0.00 -0.25 1.44 3.41 -1.26 -1.15 113.62 111.26 3i1q n SER 57 Ca 0.16 0.34 0.13 0.00 -0.26 0.00 0.00 58.87 59.23 3i1q n SER 57 Cb 0.31 -0.40 0.32 0.00 -0.26 0.00 0.00 64.21 64.18 3i1q n SER 57 CO 0.00 0.00 0.00 -1.14 -0.16 0.00 0.00 175.04 173.74 3i1q n ARG 58 N -1.40 0.81 -1.24 4.33 3.00 0.80 -4.91 116.66 118.05 3i1q n ARG 58 Ca 0.03 -0.51 -0.29 0.00 -0.00 0.00 0.00 57.85 57.09 3i1q n ARG 58 Cb 0.09 -1.49 0.19 0.00 0.00 0.00 0.00 32.46 31.25 3i1q n ARG 58 CO 0.00 0.00 0.00 -0.65 0.00 0.00 0.00 177.63 176.98 3i1q s GLN 59 N -2.54 0.11 0.01 -0.14 1.11 -0.30 -5.02 119.66 112.89 3i1q s GLN 59 Ca 0.23 0.28 0.00 0.00 0.01 0.00 0.00 55.36 55.87 3i1q s GLN 59 Cb 0.19 -1.72 0.00 0.00 -1.01 0.00 0.00 33.01 30.47 3i1q s GLN 59 CO 0.54 -2.89 0.00 -2.13 0.01 0.00 0.00 175.29 170.82 3i1q n ARG 60 N -4.25 0.00 -0.45 2.91 3.00 -1.26 -5.11 116.66 111.51 3i1q n ARG 60 Ca 0.08 0.00 0.00 0.00 -0.00 0.00 0.00 57.85 57.93 3i1q n ARG 60 Cb 0.58 -0.25 0.00 0.00 0.00 0.00 0.00 32.46 32.80 3i1q n ARG 60 CO 0.00 0.00 0.00 0.09 0.00 0.00 0.00 177.63 177.72 3i1q n ASN 61 N -2.79 -0.60 -4.84 6.15 5.03 -1.26 -5.08 115.26 111.88 3i1q n ASN 61 Ca 0.00 0.00 -0.30 0.00 0.87 0.00 0.00 54.58 55.15 3i1q n ASN 61 Cb 0.23 -0.30 -0.05 0.00 -1.02 0.00 0.00 39.78 38.64 3i1q n ASN 61 CO 0.00 0.00 0.00 -0.13 -1.83 0.00 0.00 177.26 175.30 3i1q s ARG 62 N -0.65 3.11 -0.38 3.52 0.52 -1.26 -4.67 118.95 119.13 3i1q s ARG 62 Ca 0.00 -0.61 -0.31 0.00 -0.52 0.00 0.00 55.73 54.29 3i1q s ARG 62 Cb 0.00 -2.85 -0.10 0.00 0.52 0.00 0.00 34.95 32.53 3i1q s ARG 62 CO 0.00 0.57 2.28 0.00 0.02 0.00 0.00 175.30 178.17 3i1q h ARG 64 N 14.35 0.03 0.00 0.00 9.65 -1.88 0.76 114.38 137.29 3i1q h ARG 64 Ca -0.29 -0.00 -0.37 0.00 -1.10 0.00 0.00 59.98 58.23 3i1q h ARG 64 Cb 1.29 -0.01 -0.07 0.00 -1.39 0.00 0.00 29.97 29.79 3i1q h ARG 64 CO 1.05 0.02 -2.37 1.04 2.80 0.00 0.00 179.97 182.51 3i1q n GLN 65 N -4.18 0.74 -0.06 0.20 6.02 -1.26 -4.72 117.38 114.12 3i1q n GLN 65 Ca 0.36 0.00 -0.08 0.00 -0.01 0.00 0.00 57.00 57.27 3i1q n GLN 65 Cb 1.62 -1.51 -0.05 0.00 1.02 0.00 0.00 30.24 31.32 3i1q n GLN 65 CO 0.00 0.00 0.00 0.25 -1.01 0.00 0.00 177.06 176.30 3i1q n THR 66 N -2.77 0.63 0.00 5.09 -2.24 -0.38 -4.99 114.28 109.62 3i1q n THR 66 Ca -0.33 -0.23 0.00 0.00 -2.27 0.00 0.00 64.05 61.22 3i1q n THR 66 Cb 1.14 -1.02 0.00 0.00 -2.10 0.00 0.00 70.33 68.35 3i1q n THR 66 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 3i1q n GLY 67 N 2.86 1.24 3.58 3.38 0.00 0.25 -1.43 105.19 115.08 3i1q n GLY 67 Ca -0.20 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.41 3i1q n GLY 67 CO 0.00 0.00 0.00 -1.60 0.00 0.00 0.00 173.32 171.72 3i1q s ARG 68 N -0.30 3.02 0.00 1.61 3.52 -1.26 -4.36 118.95 121.18 3i1q s ARG 68 Ca 0.00 1.06 0.00 0.00 -0.13 0.00 0.00 55.73 56.66 3i1q s ARG 68 Cb 0.00 -4.28 0.00 0.00 -1.56 0.00 0.00 34.95 29.11 3i1q s ARG 68 CO 0.00 -2.24 0.40 -0.35 -0.81 0.00 0.00 175.30 172.30 3i1q n PRO 69 N 8.73 0.57 -3.89 5.12 -0.04 -1.26 -2.91 135.00 141.33 3i1q n PRO 69 Ca 0.22 0.00 -0.11 0.00 -0.04 0.00 0.00 63.50 63.56 3i1q n PRO 69 Cb 0.49 -1.26 -0.13 0.00 -0.04 0.00 0.00 33.50 32.56 3i1q n PRO 69 CO 0.00 0.00 0.00 -1.01 -0.04 0.00 0.00 175.50 174.45 3i1q s HIS 70 N -0.41 0.03 -0.54 0.54 3.76 -1.26 -4.88 115.29 112.53 3i1q s HIS 70 Ca 0.00 -0.07 -0.00 0.00 -0.15 0.00 0.00 55.06 54.84 3i1q s HIS 70 Cb 0.00 -0.03 0.00 0.00 1.11 0.00 0.00 32.58 33.66 3i1q s HIS 70 CO 0.00 -0.04 0.01 0.41 -0.85 0.00 0.00 174.74 174.27 3i1q n GLY 71 N 2.80 0.12 3.56 -2.22 0.00 -1.26 -4.76 105.19 103.43 3i1q n GLY 71 Ca -0.14 -0.61 -0.29 0.00 0.00 0.00 0.00 46.02 44.97 3i1q n GLY 71 CO 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 173.32 173.20 3i1q s PHE 72 N -2.35 1.49 -0.26 1.61 2.19 -1.26 -1.94 117.98 117.47 3i1q s PHE 72 Ca 0.01 1.36 -0.02 0.00 0.33 0.00 0.00 56.93 58.62 3i1q s PHE 72 Cb -0.00 -3.17 0.14 0.00 -1.31 0.00 0.00 43.02 38.67 3i1q s PHE 72 CO 0.01 -3.47 0.38 -0.51 1.83 0.00 0.00 175.22 173.46 3i1q s LEU 73 N -6.98 -0.65 0.27 6.12 1.43 0.59 -4.81 118.68 114.65 3i1q s LEU 73 Ca 0.68 0.03 -0.02 0.00 -1.03 0.00 0.00 54.13 53.79 3i1q s LEU 73 Cb -0.24 1.08 0.58 0.00 0.03 0.00 0.00 46.19 47.65 3i1q s LEU 73 CO 0.62 -0.32 1.64 0.03 0.23 0.00 0.00 176.35 178.56 3i1q h ARG 74 N 8.18 0.16 -0.80 1.70 2.47 -1.97 0.71 114.38 124.83 3i1q h ARG 74 Ca -0.17 -0.01 0.17 0.00 -1.26 0.00 0.00 59.98 58.71 3i1q h ARG 74 Cb 1.14 -0.04 -0.05 0.00 -1.65 0.00 0.00 29.97 29.37 3i1q h ARG 74 CO 0.27 0.10 0.53 -0.22 0.56 0.00 0.00 179.97 181.22 3i1q h LYS 75 N 0.16 0.39 0.00 0.04 1.63 -1.97 -3.03 116.57 113.79 3i1q h LYS 75 Ca 0.49 -0.02 0.00 0.00 -0.85 0.00 0.00 60.65 60.26 3i1q h LYS 75 Cb 0.93 -0.09 0.00 0.00 -0.60 0.00 0.00 32.23 32.47 3i1q h LYS 75 CO -0.66 0.26 0.00 1.19 -3.45 0.00 0.00 179.45 176.79 3i1q n PHE 76 N -4.48 0.00 -4.00 1.91 3.01 -0.01 -5.01 117.46 108.87 3i1q n PHE 76 Ca 0.16 0.00 -0.26 0.00 1.01 0.00 0.00 57.45 58.35 3i1q n PHE 76 Cb 0.59 0.00 -0.03 0.00 -0.01 0.00 0.00 39.48 40.03 3i1q n PHE 76 CO 0.00 0.00 0.00 0.41 1.01 0.00 0.00 176.76 178.18 3i1q n GLY 77 N 0.07 -0.22 3.48 1.37 0.00 0.23 -4.95 105.19 105.16 3i1q n GLY 77 Ca 0.00 0.15 -0.14 0.00 0.00 0.00 0.00 46.02 46.03 3i1q n GLY 77 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 3i1q s LEU 78 N -7.03 0.94 -0.02 0.99 1.43 -1.21 -2.94 118.68 110.84 3i1q s LEU 78 Ca 0.04 -1.41 -0.02 0.00 -1.03 0.00 0.00 54.13 51.72 3i1q s LEU 78 Cb -0.02 1.42 -0.04 0.00 0.03 0.00 0.00 46.19 47.58 3i1q s LEU 78 CO 0.90 -1.24 0.10 -0.44 0.23 0.00 0.00 176.35 175.90 3i1q s SER 79 N -3.20 5.84 0.13 2.29 0.01 -1.26 -0.30 113.70 117.21 3i1q s SER 79 Ca 0.30 0.21 -0.10 0.00 1.31 0.00 0.00 55.95 57.68 3i1q s SER 79 Cb 0.00 -1.73 0.14 0.00 0.21 0.00 0.00 66.02 64.65 3i1q s SER 79 CO 0.18 0.29 0.88 -2.11 0.41 0.00 0.00 173.24 172.89 3i1q n ARG 80 N 1.28 -0.13 0.00 12.44 1.85 -0.82 -0.74 116.66 130.55 3i1q n ARG 80 Ca -0.14 0.87 0.00 0.00 -1.00 0.00 0.00 57.85 57.58 3i1q n ARG 80 Cb 0.53 -1.29 0.00 0.00 -1.05 0.00 0.00 32.46 30.65 3i1q n ARG 80 CO 0.00 0.00 0.00 -0.89 -0.01 0.00 0.00 177.63 176.73 3i1q n ILE 81 N -4.84 0.00 0.12 8.89 5.41 -1.26 -0.57 119.36 127.11 3i1q n ILE 81 Ca 0.06 1.26 0.12 0.00 1.00 0.00 0.00 62.75 65.19 3i1q n ILE 81 Cb 0.23 -1.95 0.62 0.00 -0.71 0.00 0.00 39.64 37.83 3i1q n ILE 81 CO 0.00 0.00 0.00 0.11 0.00 0.00 0.00 176.55 176.66 3i1q h LYS 82 N 0.00 0.09 0.00 0.38 1.79 -1.34 0.40 116.57 117.89 3i1q h LYS 82 Ca 0.00 -0.01 0.00 0.00 -2.18 0.00 0.00 60.65 58.46 3i1q h LYS 82 Cb 0.00 -0.02 0.00 0.00 -1.58 0.00 0.00 32.23 30.63 3i1q h LYS 82 CO 0.00 0.06 0.00 0.28 -1.08 0.00 0.00 179.45 178.71 3i1q n VAL 83 N -4.48 0.00 -0.24 0.50 0.31 -0.18 -0.97 118.33 113.28 3i1q n VAL 83 Ca 0.03 1.13 -0.06 0.00 -0.01 0.00 0.00 64.34 65.42 3i1q n VAL 83 Cb 0.27 -1.97 -0.06 0.00 -0.91 0.00 0.00 33.84 31.17 3i1q n VAL 83 CO 0.00 0.00 0.00 -1.14 -1.32 0.00 0.00 176.83 174.37 3i1q n ARG 84 N -1.07 -0.25 -0.29 5.55 0.63 0.27 0.12 116.66 121.61 3i1q n ARG 84 Ca 0.00 0.88 0.05 0.00 -0.92 0.00 0.00 57.85 57.86 3i1q n ARG 84 Cb 0.00 -1.29 0.19 0.00 0.45 0.00 0.00 32.46 31.81 3i1q n ARG 84 CO 0.00 0.00 0.00 0.93 -2.51 0.00 0.00 177.63 176.05 3i1q h GLU 85 N 0.00 0.64 0.03 -0.14 4.39 -0.14 0.20 114.58 119.57 3i1q h GLU 85 Ca 0.09 -0.04 -0.23 0.00 0.34 0.00 0.00 59.36 59.52 3i1q h GLU 85 Cb 0.23 -0.15 0.00 0.00 -0.10 0.00 0.00 28.75 28.74 3i1q h GLU 85 CO -0.53 0.43 -1.01 0.00 -1.16 0.00 0.00 179.01 176.74 3i1q h ALA 86 N 1.51 0.32 -0.29 3.43 0.00 0.91 -3.32 119.26 121.82 3i1q h ALA 86 Ca 0.42 -0.76 0.05 0.00 0.00 0.00 0.00 54.91 54.63 3i1q h ALA 86 Cb 0.52 -0.02 -0.05 0.00 0.00 0.00 0.00 17.79 18.24 3i1q h ALA 86 CO -0.32 0.88 -0.02 0.00 0.00 0.00 0.00 179.25 179.79 3i1q h ALA 87 N 0.74 0.24 0.00 0.00 0.00 0.39 -2.48 119.26 118.15 3i1q h ALA 87 Ca -0.09 0.09 0.00 0.00 0.00 0.00 0.00 54.91 54.91 3i1q h ALA 87 Cb 1.67 0.16 0.00 0.00 0.00 0.00 0.00 17.79 19.62 3i1q h ALA 87 CO 0.17 -0.43 0.00 -1.33 0.00 0.00 0.00 179.25 177.66 3i1q n MET 88 N -5.19 0.84 -0.16 0.00 2.81 -0.26 -1.53 117.12 113.63 3i1q n MET 88 Ca -0.00 0.00 0.01 0.00 -1.81 0.00 0.00 57.70 55.90 3i1q n MET 88 Cb 0.15 -1.33 0.02 0.00 -0.71 0.00 0.00 33.22 31.35 3i1q n MET 88 CO 0.00 0.00 0.00 0.54 1.51 0.00 0.00 175.97 178.02 3i1q n ARG 89 N 0.21 0.67 -0.99 0.03 1.74 -1.00 -4.97 116.66 112.35 3i1q n ARG 89 Ca 0.00 -1.09 0.00 0.00 -0.77 0.00 0.00 57.85 55.99 3i1q n ARG 89 Cb 0.26 -0.71 0.00 0.00 -1.02 0.00 0.00 32.46 30.99 3i1q n ARG 89 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 3i1q n GLY 90 N -0.27 0.33 0.00 -0.13 0.00 -0.58 -4.84 105.19 99.69 3i1q n GLY 90 Ca 0.02 0.00 0.06 0.00 0.00 0.00 0.00 46.02 46.11 3i1q n GLY 90 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 3i1q n GLU 91 N -1.52 0.15 -4.03 1.61 -0.58 -0.97 -4.32 120.64 110.98 3i1q n GLU 91 Ca 0.00 0.18 -0.31 0.00 -0.42 0.00 0.00 57.16 56.61 3i1q n GLU 91 Cb 0.18 -1.50 -0.16 0.00 -0.57 0.00 0.00 31.44 29.39 3i1q n GLU 91 CO 0.00 0.00 0.00 0.42 -0.48 0.00 0.00 177.13 177.07 3i1q s ILE 92 N -2.65 1.83 -0.07 -3.67 1.01 -1.26 -4.90 121.20 111.50 3i1q s ILE 92 Ca 0.11 -1.13 -0.35 0.00 0.00 0.00 0.00 60.65 59.29 3i1q s ILE 92 Cb 0.09 -1.86 -0.12 0.00 0.01 0.00 0.00 42.46 40.57 3i1q s ILE 92 CO 0.21 0.20 1.83 -2.65 0.00 0.00 0.00 174.94 174.52 3i1q n PRO 93 N 4.62 2.09 -3.67 2.79 -0.02 -1.26 -2.82 135.00 136.73 3i1q n PRO 93 Ca -0.16 0.76 -0.24 0.00 -2.02 0.00 0.00 63.50 61.84 3i1q n PRO 93 Cb 0.46 -2.59 0.06 0.00 -0.02 0.00 0.00 33.50 31.42 3i1q n PRO 93 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3i1q n GLY 94 N 4.25 -0.48 2.99 -1.23 0.00 -1.26 -4.99 105.19 104.47 3i1q n GLY 94 Ca 0.22 0.20 -0.27 0.00 0.00 0.00 0.00 46.02 46.18 3i1q n GLY 94 CO 0.00 0.00 0.00 -2.27 0.00 0.00 0.00 173.32 171.05 3i1q s LEU 95 N -7.10 1.49 0.01 0.99 2.96 -1.13 -5.12 118.68 110.79 3i1q s LEU 95 Ca 0.46 -0.35 -0.22 0.00 -0.22 0.00 0.00 54.13 53.80 3i1q s LEU 95 Cb -0.21 -0.94 0.05 0.00 0.50 0.00 0.00 46.19 45.58 3i1q s LEU 95 CO 0.77 -0.04 0.49 -1.59 -1.32 0.00 0.00 176.35 174.66 3i1q s LYS 96 N 1.24 0.94 -0.37 1.98 0.00 -1.26 -4.90 119.74 117.36 3i1q s LYS 96 Ca -0.03 -0.13 -0.38 0.00 0.00 0.00 0.00 55.97 55.43 3i1q s LYS 96 Cb -0.14 0.43 -0.13 0.00 0.00 0.00 0.00 37.83 37.98 3i1q s LYS 96 CO -0.04 -0.31 2.13 1.63 0.00 0.00 0.00 175.35 178.76 3i1q n LYS 97 N 0.74 0.87 -0.57 1.78 5.02 -1.26 -4.92 118.16 119.82 3i1q n LYS 97 Ca -0.19 0.25 0.00 0.00 -2.02 0.00 0.00 58.31 56.35 3i1q n LYS 97 Cb 0.58 -2.22 0.00 0.00 -0.02 0.00 0.00 35.03 33.38 3i1q n LYS 97 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 3i1q n ALA 98 N 8.81 0.00 0.00 7.82 0.00 -1.26 -5.14 120.51 130.74 3i1q n ALA 98 Ca 0.42 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.86 3i1q n ALA 98 Cb 0.16 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.61 3i1q n ALA 98 CO 0.00 0.00 0.00 -1.13 0.00 0.00 0.00 177.50 176.37 3i1q n SER 99 N -2.58 0.00 0.00 0.00 3.41 -1.26 -5.33 113.62 107.85 3i1q n SER 99 Ca 0.00 0.00 0.00 0.00 -0.26 0.00 0.00 58.87 58.61 3i1q n SER 99 Cb 0.00 0.00 0.00 0.00 -0.26 0.00 0.00 64.21 63.95 3i1q n SER 99 CO 0.00 0.00 0.00 -2.67 -0.16 0.00 0.00 175.04 172.21