#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2qkw n ASN 30 N 0.00 -6.92 -4.73 1.67 5.15 -1.26 -5.01 115.26 104.17 2qkw n ASN 30 Ca 0.00 0.55 -0.35 0.00 -0.60 0.00 0.00 54.58 54.17 2qkw n ASN 30 Cb 0.00 -4.62 -0.08 0.00 -0.53 0.00 0.00 39.78 34.55 2qkw n ASN 30 CO 0.00 0.00 0.00 -0.69 1.40 0.00 0.00 177.26 177.97 2qkw s VAL 31 N -2.19 5.33 0.51 3.44 1.01 -1.26 -5.09 120.40 122.14 2qkw s VAL 31 Ca 0.18 0.16 -0.09 0.00 0.00 0.00 0.00 61.98 62.23 2qkw s VAL 31 Cb -0.05 -3.42 -0.05 0.00 0.00 0.00 0.00 36.38 32.86 2qkw s VAL 31 CO 0.64 0.45 0.87 -0.89 0.00 0.00 0.00 175.10 176.17 2qkw s THR 32 N 0.27 4.80 0.24 3.92 2.01 -1.26 -4.88 115.64 120.74 2qkw s THR 32 Ca 0.08 0.56 -0.00 0.00 0.31 0.00 0.00 61.69 62.63 2qkw s THR 32 Cb -0.11 -3.83 0.03 0.00 0.01 0.00 0.00 72.50 68.60 2qkw s THR 32 CO -0.01 -0.87 1.65 0.77 -0.69 0.00 0.00 174.62 175.47 2qkw h SER 33 N 0.30 0.58 -0.50 3.53 4.64 -1.98 0.15 113.55 120.28 2qkw h SER 33 Ca -0.46 -0.22 -0.04 0.00 -0.47 0.00 0.00 61.79 60.60 2qkw h SER 33 Cb 1.20 -0.16 -0.02 0.00 -0.31 0.00 0.00 62.40 63.10 2qkw h SER 33 CO 0.62 0.86 0.17 0.77 -0.87 0.00 0.00 176.83 178.38 2qkw h SER 34 N 0.49 0.73 -0.83 4.97 4.64 -1.99 0.15 113.55 121.70 2qkw h SER 34 Ca 0.06 -0.20 -0.02 0.00 -0.47 0.00 0.00 61.79 61.16 2qkw h SER 34 Cb 0.78 -0.19 -0.04 0.00 -0.31 0.00 0.00 62.40 62.64 2qkw h SER 34 CO 0.06 0.73 0.46 1.56 -0.87 0.00 0.00 176.83 178.77 2qkw h GLN 35 N 0.68 1.16 0.49 4.77 4.20 -1.88 -1.89 115.11 122.64 2qkw h GLN 35 Ca 0.16 -0.13 -0.02 0.00 0.06 0.00 0.00 58.65 58.72 2qkw h GLN 35 Cb 0.26 -0.23 0.00 0.00 0.30 0.00 0.00 27.48 27.82 2qkw h GLN 35 CO -0.01 0.85 -0.24 1.25 -0.67 0.00 0.00 178.83 180.02 2qkw h LEU 36 N 1.16 -0.56 -1.57 1.46 6.46 -0.35 -2.24 115.31 119.68 2qkw h LEU 36 Ca 0.29 -0.06 0.14 0.00 -0.12 0.00 0.00 57.88 58.13 2qkw h LEU 36 Cb 0.03 0.14 -0.05 0.00 -0.73 0.00 0.00 40.66 40.05 2qkw h LEU 36 CO -0.05 -0.25 0.49 0.25 -0.62 0.00 0.00 178.44 178.26 2qkw h LEU 37 N -0.87 0.41 -0.73 2.25 6.46 -0.68 0.15 115.31 122.30 2qkw h LEU 37 Ca -0.07 0.02 -0.05 0.00 -0.12 0.00 0.00 57.88 57.66 2qkw h LEU 37 Cb 0.59 -0.06 -0.03 0.00 -0.73 0.00 0.00 40.66 40.42 2qkw h LEU 37 CO 0.11 0.22 0.27 -1.28 -0.62 0.00 0.00 178.44 177.14 2qkw h SER 38 N 0.44 1.04 0.78 1.25 0.87 -1.16 -1.47 113.55 115.31 2qkw h SER 38 Ca 0.36 -0.19 -0.15 0.00 -1.23 0.00 0.00 61.79 60.58 2qkw h SER 38 Cb 0.76 -0.27 -0.02 0.00 -0.44 0.00 0.00 62.40 62.43 2qkw h SER 38 CO -0.11 0.94 -0.70 0.58 -0.53 0.00 0.00 176.83 177.01 2qkw h VAL 39 N 1.07 1.45 0.29 2.23 2.07 -0.22 -2.58 116.25 120.55 2qkw h VAL 39 Ca 0.24 -2.44 -0.01 0.00 0.82 0.00 0.00 66.70 65.31 2qkw h VAL 39 Cb 0.25 2.33 0.00 0.00 -1.52 0.00 0.00 31.29 32.36 2qkw h VAL 39 CO -0.01 0.68 -0.14 -0.09 0.02 0.00 0.00 177.57 178.03 2qkw h ARG 40 N 0.00 -0.37 -0.42 1.57 1.12 -0.51 -2.40 114.38 113.37 2qkw h ARG 40 Ca -0.01 0.03 -0.06 0.00 -1.11 0.00 0.00 59.98 58.83 2qkw h ARG 40 Cb 1.28 0.08 -0.02 0.00 -0.01 0.00 0.00 29.97 31.30 2qkw h ARG 40 CO 0.09 -0.15 0.03 0.45 -3.11 0.00 0.00 179.97 177.27 2qkw h HIS 41 N -0.53 0.69 -0.47 2.20 3.86 -1.31 -1.95 115.15 117.65 2qkw h HIS 41 Ca -0.04 -0.07 0.06 0.00 -1.16 0.00 0.00 60.37 59.16 2qkw h HIS 41 Cb 0.39 -0.20 -0.05 0.00 1.06 0.00 0.00 27.41 28.61 2qkw h HIS 41 CO -0.02 0.64 0.17 0.37 0.86 0.00 0.00 177.93 179.94 2qkw h GLN 42 N 0.63 0.33 -0.23 2.45 4.15 -1.40 -0.60 115.11 120.44 2qkw h GLN 42 Ca 0.13 -0.02 -0.02 0.00 0.77 0.00 0.00 58.65 59.51 2qkw h GLN 42 Cb 0.35 -0.08 -0.01 0.00 0.21 0.00 0.00 27.48 27.96 2qkw h GLN 42 CO 0.01 0.22 0.05 1.25 -1.93 0.00 0.00 178.83 178.43 2qkw h LEU 43 N 0.34 0.36 -0.89 -2.39 5.85 -0.99 -2.63 115.31 114.96 2qkw h LEU 43 Ca 0.22 -0.24 -0.01 0.00 0.84 0.00 0.00 57.88 58.68 2qkw h LEU 43 Cb 0.22 -0.09 -0.04 0.00 0.37 0.00 0.00 40.66 41.11 2qkw h LEU 43 CO -0.22 0.51 0.51 0.00 -0.34 0.00 0.00 178.44 178.90 2qkw h ALA 44 N 0.86 1.14 0.00 1.25 0.00 -1.11 0.17 119.26 121.57 2qkw h ALA 44 Ca 0.07 -0.12 -0.07 0.00 0.00 0.00 0.00 54.91 54.79 2qkw h ALA 44 Cb 0.30 -0.36 -0.01 0.00 0.00 0.00 0.00 17.79 17.72 2qkw h ALA 44 CO 0.00 0.62 -0.36 1.49 0.00 0.00 0.00 179.25 181.01 2qkw h GLU 45 N 1.23 0.00 -0.01 0.00 4.57 -1.13 -3.09 114.58 116.15 2qkw h GLU 45 Ca 0.32 0.00 0.00 0.00 -1.18 0.00 0.00 59.36 58.50 2qkw h GLU 45 Cb -0.01 0.00 0.00 0.00 -0.16 0.00 0.00 28.75 28.58 2qkw h GLU 45 CO -0.05 0.36 -0.55 -1.13 -1.18 0.00 0.00 179.01 176.45 2qkw n SER 46 N -3.59 1.90 -3.93 1.04 3.41 -0.78 -4.60 113.62 107.07 2qkw n SER 46 Ca -0.00 -1.45 -0.42 0.00 -0.26 0.00 0.00 58.87 56.73 2qkw n SER 46 Cb 0.48 0.55 0.00 0.00 -0.26 0.00 0.00 64.21 64.98 2qkw n SER 46 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 2qkw n ALA 47 N -0.22 5.09 -2.83 7.33 0.00 0.52 -4.65 120.51 125.75 2qkw n ALA 47 Ca 0.08 -3.93 0.01 0.00 0.00 0.00 0.00 53.44 49.61 2qkw n ALA 47 Cb 0.45 -3.49 0.01 0.00 0.00 0.00 0.00 19.45 16.42 2qkw n ALA 47 CO 0.00 0.00 0.00 0.20 0.00 0.00 0.00 177.50 177.70 2qkw s GLY 48 N 3.17 -1.53 0.37 0.00 0.00 -1.26 -5.01 107.32 103.06 2qkw s GLY 48 Ca 0.48 0.98 -0.28 0.00 0.00 0.00 0.00 44.72 45.89 2qkw s GLY 48 CO -0.04 4.18 1.42 1.47 0.00 0.00 0.00 173.10 180.12 2qkw n LEU 49 N 3.67 4.35 -4.59 0.66 -0.00 -1.26 -4.98 117.00 114.86 2qkw n LEU 49 Ca 0.07 1.22 -0.29 0.00 -0.00 0.00 0.00 56.01 57.01 2qkw n LEU 49 Cb 0.62 -1.57 0.20 0.00 -0.00 0.00 0.00 43.42 42.67 2qkw n LEU 49 CO -0.09 -0.07 0.59 -2.16 -0.00 0.00 0.00 177.39 175.66 2qkw s PRO 50 N -2.03 0.01 0.11 1.47 0.04 -1.26 -4.72 135.00 128.61 2qkw s PRO 50 Ca 0.54 0.88 -0.33 0.00 0.04 0.00 0.00 61.00 62.14 2qkw s PRO 50 Cb -0.51 -1.66 -0.13 0.00 0.04 0.00 0.00 34.50 32.25 2qkw s PRO 50 CO 0.63 -3.11 1.53 0.00 0.04 0.00 0.00 177.00 176.09 2qkw h ARG 51 N -2.19 -0.55 0.00 4.56 3.08 -2.00 -2.61 114.38 114.68 2qkw h ARG 51 Ca -0.55 0.04 0.00 0.00 0.07 0.00 0.00 59.98 59.53 2qkw h ARG 51 Cb 1.31 0.12 0.00 0.00 0.08 0.00 0.00 29.97 31.49 2qkw h ARG 51 CO 0.51 -0.37 0.00 -0.40 -1.07 0.00 0.00 179.97 178.64 2qkw n ASP 52 N -5.33 0.53 -0.02 7.04 3.85 -1.26 -0.61 116.55 120.75 2qkw n ASP 52 Ca -0.06 0.69 -0.19 0.00 -0.71 0.00 0.00 54.79 54.52 2qkw n ASP 52 Cb 0.37 -0.78 -0.13 0.00 -1.35 0.00 0.00 41.12 39.22 2qkw n ASP 52 CO 0.00 0.00 0.00 1.56 -1.01 0.00 0.00 177.20 177.75 2qkw h GLN 53 N 0.00 0.15 -0.12 0.11 4.20 -1.84 -3.34 115.11 114.27 2qkw h GLN 53 Ca 0.00 -0.26 -0.10 0.00 0.06 0.00 0.00 58.65 58.35 2qkw h GLN 53 Cb 0.16 0.10 -0.01 0.00 0.30 0.00 0.00 27.48 28.02 2qkw h GLN 53 CO 0.00 1.12 -0.38 1.25 -0.67 0.00 0.00 178.83 180.16 2qkw h HIS 54 N -0.61 0.29 -0.99 2.96 2.76 -0.94 -2.15 115.15 116.47 2qkw h HIS 54 Ca -0.20 -0.07 0.24 0.00 -2.20 0.00 0.00 60.37 58.13 2qkw h HIS 54 Cb 1.47 -0.07 -0.08 0.00 1.55 0.00 0.00 27.41 30.28 2qkw h HIS 54 CO 0.17 0.60 0.64 1.49 -1.30 0.00 0.00 177.93 179.54 2qkw h GLU 55 N 0.22 0.40 -0.52 5.26 4.81 -1.01 -1.70 114.58 122.03 2qkw h GLU 55 Ca 0.02 -0.02 -0.29 0.00 -0.13 0.00 0.00 59.36 58.94 2qkw h GLU 55 Cb 0.77 -0.09 -0.17 0.00 0.63 0.00 0.00 28.75 29.89 2qkw h GLU 55 CO 0.06 0.26 0.05 1.19 -0.73 0.00 0.00 179.01 179.84 2qkw n PHE 56 N -4.57 1.64 -0.04 0.92 0.99 -0.82 -3.81 117.46 111.77 2qkw n PHE 56 Ca 0.23 -1.77 -0.02 0.00 -0.00 0.00 0.00 57.45 55.88 2qkw n PHE 56 Cb 0.80 -0.62 -0.08 0.00 -1.00 0.00 0.00 39.48 38.58 2qkw n PHE 56 CO 0.00 0.00 0.00 0.28 -0.00 0.00 0.00 176.76 177.04 2qkw n VAL 57 N -1.10 0.52 -0.60 -4.37 0.31 -0.65 -3.53 118.33 108.92 2qkw n VAL 57 Ca 0.40 -0.39 0.09 0.00 -0.01 0.00 0.00 64.34 64.43 2qkw n VAL 57 Cb 1.12 -0.49 0.31 0.00 -0.91 0.00 0.00 33.84 33.88 2qkw n VAL 57 CO 0.00 0.00 0.00 -0.24 -1.32 0.00 0.00 176.83 175.27 2qkw n SER 58 N -2.25 4.36 0.00 4.52 2.88 -1.20 -3.80 113.62 118.13 2qkw n SER 58 Ca -0.13 -2.44 0.00 0.00 -1.33 0.00 0.00 58.87 54.97 2qkw n SER 58 Cb 0.70 -0.52 0.00 0.00 -0.75 0.00 0.00 64.21 63.64 2qkw n SER 58 CO 0.00 0.00 0.00 -1.20 -1.23 0.00 0.00 175.04 172.61 2qkw n SER 59 N 0.83 0.21 -2.63 -3.46 7.64 -1.25 -4.93 113.62 110.04 2qkw n SER 59 Ca 0.23 0.00 -0.10 0.00 1.01 0.00 0.00 58.87 60.01 2qkw n SER 59 Cb 0.82 0.01 0.03 0.00 -1.01 0.00 0.00 64.21 64.05 2qkw n SER 59 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 2qkw n GLN 60 N -1.31 1.87 -1.43 1.43 1.13 -1.23 -5.04 117.38 112.80 2qkw n GLN 60 Ca 0.00 -3.59 -0.48 0.00 -1.94 0.00 0.00 57.00 50.99 2qkw n GLN 60 Cb 0.03 -1.59 -0.10 0.00 0.11 0.00 0.00 30.24 28.68 2qkw n GLN 60 CO 0.00 0.00 0.00 0.00 -1.44 0.00 0.00 177.06 175.62 2qkw n ALA 61 N -0.35 0.55 -0.21 -1.58 0.00 -1.24 -4.74 120.51 112.95 2qkw n ALA 61 Ca 0.16 -0.18 0.02 0.00 0.00 0.00 0.00 53.44 53.43 2qkw n ALA 61 Cb 0.81 -2.42 0.12 0.00 0.00 0.00 0.00 19.45 17.95 2qkw n ALA 61 CO 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 177.50 176.50 2qkw h PRO 62 N 12.32 0.17 0.00 0.00 0.13 -1.90 -3.44 132.00 139.29 2qkw h PRO 62 Ca -0.15 -0.01 0.00 0.00 -0.87 0.00 0.00 66.00 64.97 2qkw h PRO 62 Cb 1.34 -0.04 0.00 0.00 0.13 0.00 0.00 31.00 32.43 2qkw h PRO 62 CO 1.18 0.11 0.00 1.04 -0.23 0.00 0.00 178.00 180.10 2qkw n GLN 63 N -5.22 0.00 -0.06 0.86 6.02 -1.26 -5.05 117.38 112.66 2qkw n GLN 63 Ca 0.10 0.00 -0.06 0.00 -0.01 0.00 0.00 57.00 57.03 2qkw n GLN 63 Cb 0.37 0.00 -0.09 0.00 1.02 0.00 0.00 30.24 31.54 2qkw n GLN 63 CO 0.00 0.00 0.00 0.45 -1.01 0.00 0.00 177.06 176.50 2qkw n SER 64 N 0.00 2.23 0.29 1.08 2.88 -1.26 -4.56 113.62 114.28 2qkw n SER 64 Ca 0.00 -0.01 0.17 0.00 -1.33 0.00 0.00 58.87 57.70 2qkw n SER 64 Cb 0.00 0.68 0.87 0.00 -0.75 0.00 0.00 64.21 65.00 2qkw n SER 64 CO 0.00 0.00 0.00 -0.07 -1.23 0.00 0.00 175.04 173.74 2qkw h LEU 65 N 0.00 0.00 -3.43 2.46 3.38 -1.98 -2.49 115.31 113.25 2qkw h LEU 65 Ca -0.31 0.00 -0.36 0.00 0.09 0.00 0.00 57.88 57.30 2qkw h LEU 65 Cb 1.69 0.00 -0.17 0.00 0.09 0.00 0.00 40.66 42.27 2qkw h LEU 65 CO 0.01 0.00 0.46 0.54 0.09 0.00 0.00 178.44 179.54 2qkw n ARG 66 N -3.12 1.88 0.05 1.13 3.00 -1.26 -3.07 116.66 115.26 2qkw n ARG 66 Ca -0.00 -1.81 0.13 0.00 -0.01 0.00 0.00 57.85 56.15 2qkw n ARG 66 Cb 0.36 -1.71 0.50 0.00 0.00 0.00 0.00 32.46 31.61 2qkw n ARG 66 CO 0.00 0.00 0.00 0.09 0.00 0.00 0.00 177.63 177.72 2qkw n ASN 67 N -0.05 0.40 -0.32 0.55 5.03 -0.94 -3.75 115.26 116.17 2qkw n ASN 67 Ca 0.35 0.54 0.33 0.00 0.87 0.00 0.00 54.58 56.68 2qkw n ASN 67 Cb 0.77 -0.65 0.51 0.00 -1.02 0.00 0.00 39.78 39.39 2qkw n ASN 67 CO 0.00 0.00 0.00 0.54 -1.83 0.00 0.00 177.26 175.97 2qkw n ARG 68 N -1.88 0.01 0.10 3.52 1.74 -1.18 -0.03 116.66 118.95 2qkw n ARG 68 Ca 0.06 1.01 -0.04 0.00 -0.77 0.00 0.00 57.85 58.10 2qkw n ARG 68 Cb 0.36 -2.47 -0.02 0.00 -1.02 0.00 0.00 32.46 29.31 2qkw n ARG 68 CO 0.00 0.00 0.00 -0.92 -1.52 0.00 0.00 177.63 175.19 2qkw h TYR 69 N 0.00 -0.26 0.00 -1.55 3.20 -1.89 -2.84 116.97 113.62 2qkw h TYR 69 Ca 0.58 -0.01 -0.02 0.00 3.14 0.00 0.00 58.73 62.43 2qkw h TYR 69 Cb 3.06 0.09 -0.00 0.00 1.54 0.00 0.00 36.73 41.42 2qkw h TYR 69 CO 0.00 -0.16 -0.10 -0.91 -1.64 0.00 0.00 178.16 175.34 2qkw h ASN 70 N -0.48 0.00 -0.10 -2.11 2.35 -0.72 0.27 115.58 114.79 2qkw h ASN 70 Ca -0.03 0.00 -0.17 0.00 -0.55 0.00 0.00 56.30 55.55 2qkw h ASN 70 Cb 0.22 0.00 0.01 0.00 0.05 0.00 0.00 38.32 38.60 2qkw h ASN 70 CO 0.05 0.10 -0.60 0.78 -1.65 0.00 0.00 177.43 176.11 2qkw h ASN 71 N 0.00 0.70 -0.56 5.81 2.35 -0.90 -3.06 115.58 119.91 2qkw h ASN 71 Ca -0.00 -0.66 -0.09 0.00 -0.55 0.00 0.00 56.30 55.01 2qkw h ASN 71 Cb 0.36 -0.21 -0.02 0.00 0.05 0.00 0.00 38.32 38.50 2qkw h ASN 71 CO 0.01 1.25 0.01 0.25 -1.65 0.00 0.00 177.43 177.30 2qkw h LEU 72 N 0.21 0.97 0.27 1.61 5.85 -0.99 -1.99 115.31 121.24 2qkw h LEU 72 Ca -0.05 -0.30 0.01 0.00 0.84 0.00 0.00 57.88 58.38 2qkw h LEU 72 Cb 1.25 -0.26 -0.03 0.00 0.37 0.00 0.00 40.66 41.99 2qkw h LEU 72 CO 0.12 1.03 -0.38 0.22 -0.34 0.00 0.00 178.44 179.10 2qkw h TYR 73 N 0.88 -1.04 -0.86 1.25 3.20 -0.60 0.28 116.97 120.09 2qkw h TYR 73 Ca 0.16 0.01 0.03 0.00 3.14 0.00 0.00 58.73 62.08 2qkw h TYR 73 Cb 0.53 0.42 -0.05 0.00 1.54 0.00 0.00 36.73 39.17 2qkw h TYR 73 CO 0.04 -0.51 0.55 0.66 -1.64 0.00 0.00 178.16 177.26 2qkw h SER 74 N -0.71 0.92 -0.95 -2.11 4.64 -1.54 -1.40 113.55 112.41 2qkw h SER 74 Ca -0.01 -0.01 0.02 0.00 -0.47 0.00 0.00 61.79 61.32 2qkw h SER 74 Cb 0.67 -0.21 -0.05 0.00 -0.31 0.00 0.00 62.40 62.50 2qkw h SER 74 CO -0.13 0.64 0.62 -0.74 -0.87 0.00 0.00 176.83 176.35 2qkw h HIS 75 N 1.08 1.18 -0.30 4.77 -0.00 -0.87 -1.16 115.15 119.85 2qkw h HIS 75 Ca 0.34 0.03 -0.06 0.00 -0.00 0.00 0.00 60.37 60.68 2qkw h HIS 75 Cb -0.01 -0.40 -0.02 0.00 -0.00 0.00 0.00 27.41 26.99 2qkw h HIS 75 CO -0.02 0.72 -0.08 1.15 -0.00 0.00 0.00 177.93 179.70 2qkw h THR 76 N 1.25 1.21 0.11 6.26 2.02 0.50 0.14 112.91 124.40 2qkw h THR 76 Ca 0.36 -0.92 -0.01 0.00 0.77 0.00 0.00 66.41 66.61 2qkw h THR 76 Cb -0.10 1.08 0.00 0.00 -1.74 0.00 0.00 68.15 67.38 2qkw h THR 76 CO -0.09 0.30 -0.05 1.56 0.37 0.00 0.00 175.52 177.61 2qkw h GLN 77 N 0.46 -0.14 -0.90 6.66 1.08 -0.58 0.43 115.11 122.13 2qkw h GLN 77 Ca 0.09 0.01 0.11 0.00 -1.45 0.00 0.00 58.65 57.41 2qkw h GLN 77 Cb 0.43 0.03 -0.08 0.00 -0.05 0.00 0.00 27.48 27.81 2qkw h GLN 77 CO 0.02 0.02 0.53 0.00 -0.95 0.00 0.00 178.83 178.45 2qkw h ARG 78 N -0.27 0.83 -0.13 1.46 -0.00 -0.62 -0.28 114.38 115.37 2qkw h ARG 78 Ca -0.01 -0.05 -0.02 0.00 -0.50 0.00 0.00 59.98 59.40 2qkw h ARG 78 Cb 0.22 -0.19 -0.00 0.00 0.00 0.00 0.00 29.97 30.00 2qkw h ARG 78 CO 0.02 0.55 0.01 1.15 0.00 0.00 0.00 179.97 181.70 2qkw h THR 79 N 0.85 1.24 -0.58 2.04 2.02 -0.48 -2.49 112.91 115.52 2qkw h THR 79 Ca 0.44 -0.79 -0.07 0.00 0.77 0.00 0.00 66.41 66.76 2qkw h THR 79 Cb 0.44 1.52 -0.02 0.00 -1.74 0.00 0.00 68.15 68.35 2qkw h THR 79 CO -0.27 0.23 0.08 -0.07 0.37 0.00 0.00 175.52 175.86 2qkw h LEU 80 N -0.03 0.90 0.00 2.58 3.38 -0.51 -0.78 115.31 120.85 2qkw h LEU 80 Ca 0.04 -0.20 -0.00 0.00 0.09 0.00 0.00 57.88 57.80 2qkw h LEU 80 Cb 0.35 -0.24 0.00 0.00 0.09 0.00 0.00 40.66 40.86 2qkw h LEU 80 CO 0.01 0.91 -0.00 0.44 0.09 0.00 0.00 178.44 179.89 2qkw h ASP 81 N 0.89 -0.00 -0.46 -0.43 3.32 -1.05 0.17 116.42 118.85 2qkw h ASP 81 Ca 0.18 -0.19 -0.03 0.00 0.02 0.00 0.00 57.03 57.01 2qkw h ASP 81 Cb 0.41 0.00 -0.02 0.00 0.22 0.00 0.00 39.33 39.94 2qkw h ASP 81 CO 0.01 0.19 0.20 -0.03 -1.72 0.00 0.00 179.24 177.89 2qkw h MET 82 N -0.20 0.73 -0.43 3.56 4.05 -1.33 0.18 114.93 121.49 2qkw h MET 82 Ca -0.00 -0.11 -0.05 0.00 -0.28 0.00 0.00 59.70 59.26 2qkw h MET 82 Cb 0.20 -0.13 -0.02 0.00 -0.80 0.00 0.00 31.60 30.85 2qkw h MET 82 CO 0.00 0.61 0.06 0.00 0.23 0.00 0.00 176.91 177.81 2qkw h ALA 83 N 1.49 0.58 -0.63 0.39 0.00 -0.98 0.85 119.26 120.96 2qkw h ALA 83 Ca 0.17 -0.23 -0.07 0.00 0.00 0.00 0.00 54.91 54.78 2qkw h ALA 83 Cb 0.15 -0.16 -0.02 0.00 0.00 0.00 0.00 17.79 17.76 2qkw h ALA 83 CO -0.02 0.31 0.11 -0.44 0.00 0.00 0.00 179.25 179.21 2qkw h ASP 84 N 0.58 1.00 0.52 0.00 3.32 -0.23 -1.55 116.42 120.05 2qkw h ASP 84 Ca 0.13 -0.26 -0.02 0.00 0.02 0.00 0.00 57.03 56.90 2qkw h ASP 84 Cb 0.40 -0.26 0.00 0.00 0.22 0.00 0.00 39.33 39.69 2qkw h ASP 84 CO 0.01 1.00 -0.27 -0.03 -1.72 0.00 0.00 179.24 178.23 2qkw h MET 85 N 0.95 -0.70 -0.86 3.56 4.05 -0.52 -2.69 114.93 118.73 2qkw h MET 85 Ca 0.19 0.05 0.22 0.00 -0.28 0.00 0.00 59.70 59.88 2qkw h MET 85 Cb 0.42 0.16 -0.15 0.00 -0.80 0.00 0.00 31.60 31.24 2qkw h MET 85 CO 0.01 -0.46 0.14 1.96 0.23 0.00 0.00 176.91 178.78 2qkw h GLN 86 N -0.72 0.14 0.54 0.39 1.08 -0.64 -2.28 115.11 113.62 2qkw h GLN 86 Ca -0.07 -0.01 -0.03 0.00 -1.45 0.00 0.00 58.65 57.10 2qkw h GLN 86 Cb 0.57 -0.03 0.01 0.00 -0.05 0.00 0.00 27.48 27.97 2qkw h GLN 86 CO 0.10 0.09 -0.26 1.25 -0.95 0.00 0.00 178.83 179.06 2qkw h HIS 87 N 0.14 -0.67 -0.96 2.96 2.76 -1.08 -1.89 115.15 116.41 2qkw h HIS 87 Ca 0.52 -0.02 0.15 0.00 -2.20 0.00 0.00 60.37 58.83 2qkw h HIS 87 Cb 1.02 0.22 -0.10 0.00 1.55 0.00 0.00 27.41 30.11 2qkw h HIS 87 CO -0.35 -0.40 0.57 0.00 -1.30 0.00 0.00 177.93 176.45 2qkw h ARG 88 N -0.77 0.78 -0.50 5.26 3.08 -1.10 0.12 114.38 121.25 2qkw h ARG 88 Ca -0.07 -0.05 -0.04 0.00 0.07 0.00 0.00 59.98 59.89 2qkw h ARG 88 Cb 0.58 -0.18 -0.02 0.00 0.08 0.00 0.00 29.97 30.43 2qkw h ARG 88 CO 0.12 0.52 0.17 -0.92 -1.07 0.00 0.00 179.97 178.79 2qkw h TYR 89 N 0.80 0.79 -0.08 3.04 3.20 -1.30 0.13 116.97 123.56 2qkw h TYR 89 Ca 0.52 -0.07 -0.02 0.00 3.14 0.00 0.00 58.73 62.30 2qkw h TYR 89 Cb 0.69 -0.23 -0.00 0.00 1.54 0.00 0.00 36.73 38.73 2qkw h TYR 89 CO -0.03 0.68 -0.02 0.52 -1.64 0.00 0.00 178.16 177.68 2qkw h MET 90 N 0.67 0.15 -0.06 1.82 2.86 -0.29 -3.08 114.93 117.00 2qkw h MET 90 Ca 0.16 -0.06 0.02 0.00 -2.06 0.00 0.00 59.70 57.76 2qkw h MET 90 Cb 0.25 -0.01 -0.00 0.00 0.06 0.00 0.00 31.60 31.90 2qkw h MET 90 CO -0.01 0.47 0.06 1.15 1.06 0.00 0.00 176.91 179.64 2qkw h THR 91 N -0.18 0.62 0.00 2.22 2.02 -0.82 -3.46 112.91 113.32 2qkw h THR 91 Ca 0.02 0.00 0.00 0.00 0.77 0.00 0.00 66.41 67.20 2qkw h THR 91 Cb 0.41 0.95 0.00 0.00 -1.74 0.00 0.00 68.15 67.77 2qkw h THR 91 CO 0.01 0.00 0.00 0.61 0.37 0.00 0.00 175.52 176.51 2qkw n GLY 92 N -1.40 0.64 0.23 2.16 0.00 -0.72 -4.96 105.19 101.14 2qkw n GLY 92 Ca -0.01 0.00 0.02 0.00 0.00 0.00 0.00 46.02 46.02 2qkw n GLY 92 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2qkw h ALA 93 N 0.00 1.43 -2.31 4.61 0.00 -1.06 -3.45 119.26 118.49 2qkw h ALA 93 Ca 0.00 -0.25 -0.12 0.00 0.00 0.00 0.00 54.91 54.54 2qkw h ALA 93 Cb 0.00 -0.08 -0.15 0.00 0.00 0.00 0.00 17.79 17.55 2qkw h ALA 93 CO 0.00 0.40 -0.67 0.45 0.00 0.00 0.00 179.25 179.43 2qkw s SER 94 N -6.88 0.46 -0.13 0.00 0.15 -0.57 -4.96 113.70 101.77 2qkw s SER 94 Ca -0.05 -0.95 0.16 0.00 0.70 0.00 0.00 55.95 55.81 2qkw s SER 94 Cb 0.15 0.20 0.58 0.00 -1.71 0.00 0.00 66.02 65.24 2qkw s SER 94 CO 0.74 -0.58 1.49 0.61 1.20 0.00 0.00 173.24 176.70 2qkw n GLY 95 N 0.22 3.27 3.43 9.45 0.00 -1.26 -3.98 105.19 116.33 2qkw n GLY 95 Ca -0.15 -0.84 -0.44 0.00 0.00 0.00 0.00 46.02 44.60 2qkw n GLY 95 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 2qkw s ILE 96 N -2.16 4.83 -0.24 -0.61 1.01 -1.26 -5.03 121.20 117.74 2qkw s ILE 96 Ca 0.43 -0.56 -0.29 0.00 0.00 0.00 0.00 60.65 60.23 2qkw s ILE 96 Cb 0.30 -4.36 -0.02 0.00 0.01 0.00 0.00 42.46 38.40 2qkw s ILE 96 CO 0.16 -0.90 1.52 0.21 0.00 0.00 0.00 174.94 175.93 2qkw s ASN 97 N 2.91 6.48 0.61 3.58 3.04 -1.26 -4.64 114.94 125.66 2qkw s ASN 97 Ca 0.15 1.51 0.35 0.00 0.04 0.00 0.00 52.86 54.91 2qkw s ASN 97 Cb -0.20 -2.53 2.00 0.00 -1.54 0.00 0.00 41.25 38.97 2qkw s ASN 97 CO 0.11 -1.19 2.28 1.55 -3.04 0.00 0.00 177.10 176.80 2qkw h PRO 98 N 10.25 0.00 0.00 0.43 0.13 -1.94 -3.46 132.00 137.40 2qkw h PRO 98 Ca -0.31 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.82 2qkw h PRO 98 Cb 1.14 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.27 2qkw h PRO 98 CO 1.01 0.01 0.00 0.41 -0.23 0.00 0.00 178.00 179.20 2qkw n GLY 99 N -1.14 1.61 3.34 1.56 0.00 -1.26 -5.08 105.19 104.22 2qkw n GLY 99 Ca -0.03 0.00 -0.18 0.00 0.00 0.00 0.00 46.02 45.82 2qkw n GLY 99 CO 0.00 0.00 0.00 -3.16 0.00 0.00 0.00 173.32 170.16 2qkw s MET 100 N -0.32 1.32 0.66 1.61 0.23 -1.26 -5.16 119.30 116.38 2qkw s MET 100 Ca 0.00 -1.64 -0.12 0.00 -1.03 0.00 0.00 55.69 52.90 2qkw s MET 100 Cb 0.00 -0.84 -0.01 0.00 -1.53 0.00 0.00 34.83 32.45 2qkw s MET 100 CO 0.00 0.03 1.05 -0.51 -2.03 0.00 0.00 175.02 173.56 2qkw s LEU 101 N -3.31 3.25 0.38 0.18 2.01 -1.26 -4.95 118.68 114.98 2qkw s LEU 101 Ca 0.25 1.65 0.08 0.00 0.01 0.00 0.00 54.13 56.11 2qkw s LEU 101 Cb 0.03 -4.50 0.82 0.00 0.01 0.00 0.00 46.19 42.55 2qkw s LEU 101 CO 0.07 -1.29 1.98 -0.65 1.01 0.00 0.00 176.35 177.47 2qkw h PRO 102 N -0.33 0.63 0.00 1.29 0.11 -1.97 -1.04 132.00 130.69 2qkw h PRO 102 Ca -0.45 -0.04 0.00 0.00 0.11 0.00 0.00 66.00 65.63 2qkw h PRO 102 Cb 1.21 -0.14 0.00 0.00 0.11 0.00 0.00 31.00 32.18 2qkw h PRO 102 CO 0.57 0.42 0.00 1.12 -0.21 0.00 0.00 178.00 179.90 2qkw h HIS 103 N 0.65 0.00 0.00 0.65 2.07 -1.93 -2.65 115.15 113.94 2qkw h HIS 103 Ca 0.27 0.00 -0.12 0.00 -2.85 0.00 0.00 60.37 57.67 2qkw h HIS 103 Cb 0.25 0.00 -0.02 0.00 2.57 0.00 0.00 27.41 30.21 2qkw h HIS 103 CO -0.00 0.00 -0.58 0.93 -3.07 0.00 0.00 177.93 175.21 2qkw h GLU 104 N 0.00 0.00 0.04 5.12 5.08 -1.56 -2.17 114.58 121.09 2qkw h GLU 104 Ca 0.00 0.00 -0.21 0.00 -1.00 0.00 0.00 59.36 58.15 2qkw h GLU 104 Cb 0.58 0.00 0.02 0.00 0.50 0.00 0.00 28.75 29.84 2qkw h GLU 104 CO 0.00 0.58 -0.86 -0.91 -1.00 0.00 0.00 179.01 176.83 2qkw h ASN 105 N 0.00 0.69 -0.59 1.42 2.35 -1.41 -2.28 115.58 115.76 2qkw h ASN 105 Ca -0.01 -0.79 -0.05 0.00 -0.55 0.00 0.00 56.30 54.91 2qkw h ASN 105 Cb 1.27 -0.21 -0.02 0.00 0.05 0.00 0.00 38.32 39.41 2qkw h ASN 105 CO 0.08 1.39 0.18 -0.37 -1.65 0.00 0.00 177.43 177.06 2qkw h VAL 106 N 0.07 1.24 0.00 2.81 -1.51 -1.55 -1.04 116.25 116.27 2qkw h VAL 106 Ca -0.12 -0.83 -0.03 0.00 -1.23 0.00 0.00 66.70 64.50 2qkw h VAL 106 Cb 1.56 0.66 -0.00 0.00 -2.13 0.00 0.00 31.29 31.38 2qkw h VAL 106 CO 0.17 0.31 -0.14 0.44 -1.23 0.00 0.00 177.57 177.12 2qkw h ASP 107 N 0.84 0.00 0.24 4.19 3.45 -1.44 0.16 116.42 123.85 2qkw h ASP 107 Ca 0.19 0.00 -0.34 0.00 0.43 0.00 0.00 57.03 57.31 2qkw h ASP 107 Cb 0.29 0.00 0.03 0.00 -0.56 0.00 0.00 39.33 39.10 2qkw h ASP 107 CO -0.01 0.14 -1.53 0.44 -1.57 0.00 0.00 179.24 176.72 2qkw h ASP 108 N 0.00 0.80 0.65 6.45 3.32 -0.86 -3.17 116.42 123.61 2qkw h ASP 108 Ca -0.00 -0.92 -0.17 0.00 0.02 0.00 0.00 57.03 55.96 2qkw h ASP 108 Cb 0.39 -0.26 -0.03 0.00 0.22 0.00 0.00 39.33 39.65 2qkw h ASP 108 CO 0.02 1.73 -1.47 1.15 -1.72 0.00 0.00 179.24 178.95 2qkw n MET 109 N -3.71 0.62 0.07 3.56 0.00 -0.45 -1.85 117.12 115.37 2qkw n MET 109 Ca -0.19 0.20 0.01 0.00 0.00 0.00 0.00 57.70 57.72 2qkw n MET 109 Cb 1.09 -1.79 0.33 0.00 0.00 0.00 0.00 33.22 32.86 2qkw n MET 109 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 175.97 175.97 2qkw h ARG 110 N 0.00 0.34 -0.41 3.17 2.47 -0.86 -1.91 114.38 117.18 2qkw h ARG 110 Ca -0.17 -0.09 -0.12 0.00 -1.26 0.00 0.00 59.98 58.34 2qkw h ARG 110 Cb 1.58 -0.04 -0.01 0.00 -1.65 0.00 0.00 29.97 29.85 2qkw h ARG 110 CO 0.04 0.48 -0.22 1.03 0.56 0.00 0.00 179.97 181.86 2qkw h SER 111 N 0.32 0.90 0.27 7.04 0.87 -1.53 -3.21 113.55 118.21 2qkw h SER 111 Ca 0.06 -0.41 -0.04 0.00 -1.23 0.00 0.00 61.79 60.17 2qkw h SER 111 Cb 0.42 -0.25 -0.01 0.00 -0.44 0.00 0.00 62.40 62.13 2qkw h SER 111 CO 0.02 1.12 -0.21 0.00 -0.53 0.00 0.00 176.83 177.23 2qkw h ALA 112 N 0.81 1.53 -0.37 6.23 0.00 -0.86 -2.71 119.26 123.89 2qkw h ALA 112 Ca 0.09 -0.19 -0.07 0.00 0.00 0.00 0.00 54.91 54.73 2qkw h ALA 112 Cb 0.79 -0.03 -0.01 0.00 0.00 0.00 0.00 17.79 18.53 2qkw h ALA 112 CO 0.06 0.26 -0.05 0.82 0.00 0.00 0.00 179.25 180.35 2qkw h ILE 113 N 0.00 1.27 -0.76 0.00 2.04 -1.37 -2.62 117.51 116.07 2qkw h ILE 113 Ca -0.00 -1.09 0.05 0.00 1.00 0.00 0.00 64.86 64.81 2qkw h ILE 113 Cb 0.40 1.22 -0.05 0.00 -0.74 0.00 0.00 36.82 37.65 2qkw h ILE 113 CO 0.03 0.36 0.47 0.74 0.00 0.00 0.00 178.15 179.75 2qkw h THR 114 N 0.50 1.06 -0.73 -0.27 2.02 -1.56 -1.96 112.91 111.97 2qkw h THR 114 Ca 0.10 -0.30 0.07 0.00 0.77 0.00 0.00 66.41 67.05 2qkw h THR 114 Cb 0.54 0.10 -0.05 0.00 -1.74 0.00 0.00 68.15 67.01 2qkw h THR 114 CO 0.03 0.16 0.48 0.44 0.37 0.00 0.00 175.52 177.00 2qkw h ASP 115 N 0.88 0.64 -0.02 4.18 3.32 -1.23 -0.25 116.42 123.94 2qkw h ASP 115 Ca 0.32 0.01 -0.03 0.00 0.02 0.00 0.00 57.03 57.35 2qkw h ASP 115 Cb 0.10 -0.13 0.00 0.00 0.22 0.00 0.00 39.33 39.52 2qkw h ASP 115 CO -0.14 0.40 -0.09 -0.50 -1.72 0.00 0.00 179.24 177.19 2qkw h TRP 116 N 0.72 0.12 0.00 4.55 4.06 -1.10 -1.97 115.95 122.34 2qkw h TRP 116 Ca 0.32 -0.05 0.00 0.00 2.06 0.00 0.00 58.89 61.22 2qkw h TRP 116 Cb 0.33 -0.02 0.00 0.00 -1.00 0.00 0.00 29.16 28.47 2qkw h TRP 116 CO -0.00 0.74 0.00 -1.13 -3.56 0.00 0.00 178.44 174.49 2qkw n SER 117 N -4.68 0.00 -0.05 -3.49 3.41 -0.78 -0.83 113.62 107.21 2qkw n SER 117 Ca -0.09 0.13 -0.21 0.00 -0.26 0.00 0.00 58.87 58.44 2qkw n SER 117 Cb 0.38 -0.31 -0.13 0.00 -0.26 0.00 0.00 64.21 63.89 2qkw n SER 117 CO 0.00 0.00 0.00 0.47 -0.16 0.00 0.00 175.04 175.35 2qkw n ASP 118 N -1.31 2.06 -0.09 4.04 8.00 -0.14 -3.35 116.55 125.76 2qkw n ASP 118 Ca 0.06 0.12 -0.06 0.00 0.71 0.00 0.00 54.79 55.63 2qkw n ASP 118 Cb 0.12 -0.73 0.00 0.00 -0.02 0.00 0.00 41.12 40.49 2qkw n ASP 118 CO 0.00 0.00 0.00 0.24 -0.39 0.00 0.00 177.20 177.05 2qkw h MET 119 N -0.05 -0.04 -0.03 -1.24 2.86 -0.47 1.13 114.93 117.09 2qkw h MET 119 Ca -0.48 0.00 -0.01 0.00 -2.06 0.00 0.00 59.70 57.16 2qkw h MET 119 Cb 1.93 0.01 -0.00 0.00 0.06 0.00 0.00 31.60 33.60 2qkw h MET 119 CO -0.00 -0.02 -0.01 0.00 1.06 0.00 0.00 176.91 177.93 2qkw h ARG 120 N -0.04 0.03 0.03 1.72 3.08 -1.15 0.30 114.38 118.35 2qkw h ARG 120 Ca 0.16 -0.00 -0.08 0.00 0.07 0.00 0.00 59.98 60.13 2qkw h ARG 120 Cb 0.29 -0.01 0.01 0.00 0.08 0.00 0.00 29.97 30.34 2qkw h ARG 120 CO -0.36 0.05 -0.35 1.49 -1.07 0.00 0.00 179.97 179.73 2qkw h GLU 121 N 0.03 0.18 -0.90 0.04 4.81 -1.26 -2.96 114.58 114.52 2qkw h GLU 121 Ca 0.01 -0.24 0.03 0.00 -0.13 0.00 0.00 59.36 59.04 2qkw h GLU 121 Cb 0.05 0.08 -0.05 0.00 0.63 0.00 0.00 28.75 29.45 2qkw h GLU 121 CO 0.00 1.03 0.59 0.00 -0.73 0.00 0.00 179.01 179.90 2qkw h ALA 122 N 0.16 1.42 -0.01 2.92 0.00 0.21 -0.92 119.26 123.04 2qkw h ALA 122 Ca -0.05 -0.05 -0.01 0.00 0.00 0.00 0.00 54.91 54.80 2qkw h ALA 122 Cb 1.18 -0.32 0.00 0.00 0.00 0.00 0.00 17.79 18.64 2qkw h ALA 122 CO 0.07 0.50 -0.05 -0.07 0.00 0.00 0.00 179.25 179.69 2qkw h LEU 123 N 1.14 0.05 -0.90 0.00 3.38 -0.57 -0.70 115.31 117.71 2qkw h LEU 123 Ca 0.36 -0.71 0.18 0.00 0.09 0.00 0.00 57.88 57.79 2qkw h LEU 123 Cb -0.00 -0.02 -0.11 0.00 0.09 0.00 0.00 40.66 40.63 2qkw h LEU 123 CO -0.10 0.75 0.47 -0.61 0.09 0.00 0.00 178.44 179.04 2qkw h GLN 124 N -0.64 0.58 0.56 1.13 5.75 -1.39 0.50 115.11 121.61 2qkw h GLN 124 Ca -0.00 -0.03 -0.03 0.00 -0.15 0.00 0.00 58.65 58.43 2qkw h GLN 124 Cb 0.76 -0.13 0.01 0.00 1.07 0.00 0.00 27.48 29.18 2qkw h GLN 124 CO 0.01 0.38 -0.27 1.25 -2.65 0.00 0.00 178.83 177.55 2qkw h HIS 125 N 0.59 -0.70 -0.35 3.99 2.76 -1.14 -2.66 115.15 117.64 2qkw h HIS 125 Ca 0.52 -0.02 -0.02 0.00 -2.20 0.00 0.00 60.37 58.65 2qkw h HIS 125 Cb 0.83 0.23 -0.02 0.00 1.55 0.00 0.00 27.41 30.01 2qkw h HIS 125 CO -0.08 -0.41 0.14 0.00 -1.30 0.00 0.00 177.93 176.28 2qkw h ALA 126 N -1.10 1.59 0.00 5.26 0.00 -0.82 -2.56 119.26 121.62 2qkw h ALA 126 Ca -0.08 -0.10 -0.12 0.00 0.00 0.00 0.00 54.91 54.61 2qkw h ALA 126 Cb 0.61 -0.15 -0.02 0.00 0.00 0.00 0.00 17.79 18.23 2qkw h ALA 126 CO 0.13 0.33 -0.58 0.00 0.00 0.00 0.00 179.25 179.13 2qkw h MET 127 N 0.49 0.00 -3.97 0.00 -0.00 -1.00 -3.35 114.93 107.11 2qkw h MET 127 Ca 0.12 0.00 -0.71 0.00 -0.00 0.00 0.00 59.70 59.12 2qkw h MET 127 Cb 0.10 0.00 -0.04 0.00 -0.00 0.00 0.00 31.60 31.67 2qkw h MET 127 CO -0.01 0.58 3.15 0.41 -0.00 0.00 0.00 176.91 181.04 2qkw n GLY 128 N 1.16 4.39 0.00 -3.00 0.00 -0.97 -5.09 105.19 101.68 2qkw n GLY 128 Ca 0.01 -1.58 0.00 0.00 0.00 0.00 0.00 46.02 44.45 2qkw n GLY 128 CO 0.00 0.00 0.00 4.51 0.00 0.00 0.00 173.32 177.83