#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3bqa h LYS 46 N 0.00 -0.02 -0.84 0.11 1.57 -2.06 -2.40 116.57 112.93 3bqa h LYS 46 Ca 0.00 0.00 0.06 0.00 -1.87 0.00 0.00 60.65 58.84 3bqa h LYS 46 Cb 0.00 0.00 -0.06 0.00 0.08 0.00 0.00 32.23 32.26 3bqa h LYS 46 CO 0.00 -0.01 0.52 1.15 -0.57 0.00 0.00 179.45 180.54 3bqa h THR 47 N -0.02 1.05 -0.29 -0.16 2.02 -2.05 -1.17 112.91 112.30 3bqa h THR 47 Ca 0.17 -0.33 0.00 0.00 0.77 0.00 0.00 66.41 67.02 3bqa h THR 47 Cb 0.29 0.00 -0.01 0.00 -1.74 0.00 0.00 68.15 66.68 3bqa h THR 47 CO -0.38 0.18 0.18 0.74 0.37 0.00 0.00 175.52 176.61 3bqa h THR 48 N 0.97 1.09 0.00 3.16 2.02 -1.89 -1.88 112.91 116.38 3bqa h THR 48 Ca 0.36 -0.18 0.00 0.00 0.77 0.00 0.00 66.41 67.36 3bqa h THR 48 Cb 0.14 0.69 0.00 0.00 -1.74 0.00 0.00 68.15 67.25 3bqa h THR 48 CO -0.16 0.08 0.00 -0.26 0.37 0.00 0.00 175.52 175.55 3bqa h PHE 49 N 0.38 0.00 -0.03 3.16 -1.00 -1.06 -0.91 116.94 117.48 3bqa h PHE 49 Ca 0.10 0.00 -0.24 0.00 2.81 0.00 0.00 57.97 60.64 3bqa h PHE 49 Cb -0.02 0.00 0.01 0.00 3.61 0.00 0.00 35.95 39.55 3bqa h PHE 49 CO -0.05 0.00 -0.94 -0.09 -1.61 0.00 0.00 178.31 175.62 3bqa h ARG 50 N 0.00 0.59 -0.36 1.51 2.43 -0.75 -1.36 114.38 116.44 3bqa h ARG 50 Ca 0.00 -0.60 -0.04 0.00 -0.81 0.00 0.00 59.98 58.53 3bqa h ARG 50 Cb 0.54 0.16 -0.01 0.00 -0.42 0.00 0.00 29.97 30.23 3bqa h ARG 50 CO 0.00 1.21 0.05 1.25 -1.51 0.00 0.00 179.97 180.97 3bqa h LEU 51 N 0.35 0.57 -1.03 3.80 5.85 -0.66 -0.71 115.31 123.49 3bqa h LEU 51 Ca -0.09 -0.27 -0.08 0.00 0.84 0.00 0.00 57.88 58.28 3bqa h LEU 51 Cb 1.58 -0.15 -0.02 0.00 0.37 0.00 0.00 40.66 42.44 3bqa h LEU 51 CO 0.18 0.70 -0.15 -0.07 -0.34 0.00 0.00 178.44 178.76 3bqa h LEU 52 N 0.43 0.51 -0.69 2.25 3.38 -1.19 -1.18 115.31 118.82 3bqa h LEU 52 Ca 0.11 -0.14 -0.14 0.00 0.09 0.00 0.00 57.88 57.80 3bqa h LEU 52 Cb 0.37 -0.14 -0.01 0.00 0.09 0.00 0.00 40.66 40.97 3bqa h LEU 52 CO 0.01 0.68 -0.58 -0.09 0.09 0.00 0.00 178.44 178.56 3bqa h ARG 53 N 0.48 0.24 -0.22 1.13 2.43 -1.05 -0.26 114.38 117.13 3bqa h ARG 53 Ca 0.08 -0.16 -0.01 0.00 -0.81 0.00 0.00 59.98 59.09 3bqa h ARG 53 Cb 0.54 0.02 -0.01 0.00 -0.42 0.00 0.00 29.97 30.10 3bqa h ARG 53 CO 0.03 0.75 0.09 0.78 -1.51 0.00 0.00 179.97 180.11 3bqa h GLY 54 N 1.44 0.35 1.02 2.80 0.00 -0.55 -0.53 103.07 107.59 3bqa h GLY 54 Ca -0.00 -0.19 -0.04 0.00 0.00 0.00 0.00 47.33 47.10 3bqa h GLY 54 CO 0.09 0.18 0.31 0.83 0.00 0.00 0.00 176.54 177.95 3bqa h GLU 55 N 0.20 1.05 -0.59 4.80 4.39 -1.01 -1.60 114.58 121.82 3bqa h GLU 55 Ca 0.07 -0.18 0.06 0.00 0.34 0.00 0.00 59.36 59.66 3bqa h GLU 55 Cb 0.17 -0.18 -0.06 0.00 -0.10 0.00 0.00 28.75 28.59 3bqa h GLU 55 CO -0.01 0.85 0.29 1.03 -1.16 0.00 0.00 179.01 180.01 3bqa h SER 56 N 1.01 0.39 -0.23 1.42 0.87 -0.73 -0.95 113.55 115.33 3bqa h SER 56 Ca 0.24 0.04 -0.06 0.00 -1.23 0.00 0.00 61.79 60.78 3bqa h SER 56 Cb 0.17 -0.02 -0.02 0.00 -0.44 0.00 0.00 62.40 62.09 3bqa h SER 56 CO -0.02 0.25 -0.06 0.78 -0.53 0.00 0.00 176.83 177.25 3bqa h ASN 57 N 0.53 0.55 -0.14 6.23 2.35 -0.53 -1.05 115.58 123.52 3bqa h ASN 57 Ca 0.27 -0.13 -0.02 0.00 -0.55 0.00 0.00 56.30 55.88 3bqa h ASN 57 Cb 0.23 -0.15 -0.01 0.00 0.05 0.00 0.00 38.32 38.45 3bqa h ASN 57 CO -0.21 0.66 0.02 0.25 -1.65 0.00 0.00 177.43 176.50 3bqa h LEU 58 N 0.54 0.23 -1.03 1.61 5.85 -0.55 -2.09 115.31 119.87 3bqa h LEU 58 Ca 0.11 -0.27 -0.10 0.00 0.84 0.00 0.00 57.88 58.46 3bqa h LEU 58 Cb 0.43 -0.06 -0.01 0.00 0.37 0.00 0.00 40.66 41.39 3bqa h LEU 58 CO 0.02 0.44 -0.45 -0.26 -0.34 0.00 0.00 178.44 177.85 3bqa h PHE 59 N 0.01 0.09 -0.54 1.25 -1.00 -0.91 -1.21 116.94 114.63 3bqa h PHE 59 Ca 0.04 -0.03 -0.06 0.00 2.81 0.00 0.00 57.97 60.74 3bqa h PHE 59 Cb 0.31 -0.02 -0.02 0.00 3.61 0.00 0.00 35.95 39.82 3bqa h PHE 59 CO 0.02 0.51 0.10 -0.92 -1.61 0.00 0.00 178.31 176.41 3bqa h TYR 60 N 0.06 0.88 -0.04 -0.55 3.20 -1.11 -1.51 116.97 117.91 3bqa h TYR 60 Ca 0.00 -0.09 -0.17 0.00 3.14 0.00 0.00 58.73 61.60 3bqa h TYR 60 Cb 0.82 -0.25 -0.01 0.00 1.54 0.00 0.00 36.73 38.82 3bqa h TYR 60 CO 0.00 0.76 -0.75 1.15 -1.64 0.00 0.00 178.16 177.69 3bqa h THR 61 N 0.81 1.43 0.00 1.81 2.02 -0.81 -3.09 112.91 115.08 3bqa h THR 61 Ca 0.17 -2.29 -0.07 0.00 0.77 0.00 0.00 66.41 64.99 3bqa h THR 61 Cb 0.34 2.23 -0.01 0.00 -1.74 0.00 0.00 68.15 68.97 3bqa h THR 61 CO 0.00 0.67 -0.32 -0.07 0.37 0.00 0.00 175.52 176.18 3bqa h LEU 62 N 0.16 0.00-10.13 2.58 3.38 -0.89 -3.45 115.31 106.95 3bqa h LEU 62 Ca -0.03 0.00 -0.47 0.00 0.09 0.00 0.00 57.88 57.47 3bqa h LEU 62 Cb 1.32 0.00 0.03 0.00 0.09 0.00 0.00 40.66 42.09 3bqa h LEU 62 CO 0.12 0.32 0.37 0.00 0.09 0.00 0.00 178.44 179.34 3bqa s ALA 63 N -3.52 2.90 -0.02 1.53 0.00 -0.60 -4.07 121.76 117.98 3bqa s ALA 63 Ca 0.01 0.43 -0.11 0.00 0.00 0.00 0.00 51.96 52.29 3bqa s ALA 63 Cb 0.10 -3.20 0.01 0.00 0.00 0.00 0.00 23.12 20.03 3bqa s ALA 63 CO 0.67 -0.38 0.23 -1.59 0.00 0.00 0.00 175.76 174.70 3bqa s LYS 64 N -3.64 0.53 -0.35 0.00 -2.85 -0.43 -4.99 119.74 108.01 3bqa s LYS 64 Ca 0.64 -0.17 -0.13 0.00 -1.00 0.00 0.00 55.97 55.30 3bqa s LYS 64 Cb -0.14 0.23 -0.01 0.00 -2.06 0.00 0.00 37.83 35.85 3bqa s LYS 64 CO 0.26 -0.13 0.26 -0.46 0.10 0.00 0.00 175.35 175.39 3bqa s TRP 65 N -1.07 3.23 -0.05 1.78 -0.11 -1.26 -1.08 118.94 120.37 3bqa s TRP 65 Ca -0.11 -0.21 -0.06 0.00 1.22 0.00 0.00 56.10 56.94 3bqa s TRP 65 Cb -0.06 -2.51 0.01 0.00 -1.50 0.00 0.00 33.47 29.41 3bqa s TRP 65 CO 0.02 -0.39 0.16 -2.00 -4.62 0.00 0.00 176.95 170.13 3bqa s GLU 66 N 1.76 0.23 -1.35 5.86 2.12 0.35 -4.90 118.70 122.78 3bqa s GLU 66 Ca 0.07 0.13 -0.07 0.00 0.36 0.00 0.00 54.97 55.46 3bqa s GLU 66 Cb -0.17 0.11 0.00 0.00 0.26 0.00 0.00 34.13 34.33 3bqa s GLU 66 CO 0.11 -0.04 0.48 0.09 -0.54 0.00 0.00 175.26 175.36 3bqa n ASN 67 N 2.76 -1.52 -3.61 -1.70 3.02 -1.26 -1.57 115.26 111.38 3bqa n ASN 67 Ca -0.14 -1.06 -0.27 0.00 -0.03 0.00 0.00 54.58 53.08 3bqa n ASN 67 Cb 0.58 -2.87 -0.00 0.00 -0.61 0.00 0.00 39.78 36.88 3bqa n ASN 67 CO 0.00 0.00 0.00 -3.20 -2.62 0.00 0.00 177.26 171.44 3bqa n ASN 68 N -2.85 -3.99 -3.57 6.41 4.05 -1.26 -4.95 115.26 109.10 3bqa n ASN 68 Ca -0.25 -0.57 -0.13 0.00 0.45 0.00 0.00 54.58 54.08 3bqa n ASN 68 Cb 0.66 -3.27 -0.05 0.00 1.23 0.00 0.00 39.78 38.35 3bqa n ASN 68 CO 0.00 0.00 0.00 -0.54 -3.05 0.00 0.00 177.26 173.67 3bqa s LYS 69 N -6.28 1.07 0.00 1.20 1.02 -0.61 -5.15 119.74 110.99 3bqa s LYS 69 Ca 0.51 -0.39 -0.17 0.00 0.02 0.00 0.00 55.97 55.94 3bqa s LYS 69 Cb -0.27 0.48 -0.06 0.00 -0.52 0.00 0.00 37.83 37.47 3bqa s LYS 69 CO 0.63 -0.41 0.47 -1.17 -0.92 0.00 0.00 175.35 173.95 3bqa s LEU 70 N -2.28 4.46 -0.02 3.17 2.96 -1.26 -0.49 118.68 125.22 3bqa s LEU 70 Ca -0.02 1.03 0.03 0.00 -0.22 0.00 0.00 54.13 54.95 3bqa s LEU 70 Cb -0.00 -2.70 -0.00 0.00 0.50 0.00 0.00 46.19 43.99 3bqa s LEU 70 CO -0.06 0.26 -0.12 -1.00 -1.32 0.00 0.00 176.35 174.11 3bqa s HIS 71 N -0.82 1.12 -0.41 5.38 3.76 -0.24 -4.96 115.29 119.14 3bqa s HIS 71 Ca 0.26 -0.25 0.02 0.00 -0.15 0.00 0.00 55.06 54.94 3bqa s HIS 71 Cb -0.17 -0.75 0.12 0.00 1.11 0.00 0.00 32.58 32.89 3bqa s HIS 71 CO 0.15 -0.06 0.18 0.08 -0.85 0.00 0.00 174.74 174.23 3bqa s VAL 72 N -0.11 1.65 -0.27 -0.90 1.01 -1.26 -1.31 120.40 119.21 3bqa s VAL 72 Ca 0.01 -2.39 -0.29 0.00 0.00 0.00 0.00 61.98 59.32 3bqa s VAL 72 Cb -0.07 -2.18 0.01 0.00 0.00 0.00 0.00 36.38 34.14 3bqa s VAL 72 CO 0.00 -0.77 1.07 -0.70 0.00 0.00 0.00 175.10 174.70 3bqa s GLU 73 N 0.63 4.17 -0.57 2.72 2.12 -1.26 -4.99 118.70 121.52 3bqa s GLU 73 Ca 0.14 1.25 -0.14 0.00 0.36 0.00 0.00 54.97 56.58 3bqa s GLU 73 Cb -0.22 -3.69 0.14 0.00 0.26 0.00 0.00 34.13 30.62 3bqa s GLU 73 CO -0.07 -0.76 0.51 -0.51 -0.54 0.00 0.00 175.26 173.89 3bqa s LEU 74 N 3.43 6.18 0.58 2.70 1.43 -1.26 -4.91 118.68 126.83 3bqa s LEU 74 Ca 0.45 -1.95 -0.06 0.00 -1.03 0.00 0.00 54.13 51.54 3bqa s LEU 74 Cb -0.14 -2.17 -0.00 0.00 0.03 0.00 0.00 46.19 43.90 3bqa s LEU 74 CO 0.11 -0.79 0.89 -2.16 0.23 0.00 0.00 176.35 174.63 3bqa s PRO 75 N 1.34 3.05 -1.46 1.29 0.04 -1.26 -4.52 135.00 133.48 3bqa s PRO 75 Ca 0.06 0.08 -0.00 0.00 0.04 0.00 0.00 61.00 61.17 3bqa s PRO 75 Cb -0.27 -2.27 0.00 0.00 0.04 0.00 0.00 34.50 32.00 3bqa s PRO 75 CO 0.01 -0.63 0.24 0.39 0.04 0.00 0.00 177.00 177.05 3bqa n GLU 76 N -2.55 -2.28 -1.54 4.56 1.02 -1.26 -2.46 120.64 116.12 3bqa n GLU 76 Ca 0.04 0.27 -0.19 0.00 -0.02 0.00 0.00 57.16 57.26 3bqa n GLU 76 Cb 0.57 -4.12 -0.08 0.00 -0.02 0.00 0.00 31.44 27.79 3bqa n GLU 76 CO 0.00 0.00 0.00 0.09 1.18 0.00 0.00 177.13 178.40 3bqa n ASN 77 N -2.94 -5.57 0.31 1.62 3.02 -1.26 -4.86 115.26 105.58 3bqa n ASN 77 Ca -0.32 0.46 0.18 0.00 -0.03 0.00 0.00 54.58 54.87 3bqa n ASN 77 Cb 0.69 -4.71 1.04 0.00 -0.61 0.00 0.00 39.78 36.19 3bqa n ASN 77 CO 0.00 0.00 0.00 0.40 -2.62 0.00 0.00 177.26 175.04 3bqa h ILE 78 N 0.00 0.32 0.00 2.41 2.04 -1.75 -1.84 117.51 118.68 3bqa h ILE 78 Ca -0.38 0.00 0.00 0.00 1.00 0.00 0.00 64.86 65.48 3bqa h ILE 78 Cb 1.32 0.99 0.00 0.00 -0.74 0.00 0.00 36.82 38.40 3bqa h ILE 78 CO 0.56 0.00 -0.04 -0.67 0.00 0.00 0.00 178.15 178.00 3bqa n ASP 79 N -3.54 0.09 -4.73 1.72 2.03 -1.26 -4.53 116.55 106.33 3bqa n ASP 79 Ca -0.03 0.45 -0.40 0.00 0.52 0.00 0.00 54.79 55.33 3bqa n ASP 79 Cb 0.09 -0.46 -0.05 0.00 -0.72 0.00 0.00 41.12 39.98 3bqa n ASP 79 CO 0.00 0.00 0.00 -0.75 -1.92 0.00 0.00 177.20 174.53 3bqa s LYS 80 N -3.01 4.47 -1.47 -0.67 2.20 -0.70 -3.84 119.74 116.72 3bqa s LYS 80 Ca 0.14 1.02 -0.11 0.00 -0.36 0.00 0.00 55.97 56.65 3bqa s LYS 80 Cb 0.18 -3.41 0.06 0.00 -1.51 0.00 0.00 37.83 33.16 3bqa s LYS 80 CO 0.55 0.16 0.86 1.04 -0.36 0.00 0.00 175.35 177.59 3bqa n GLN 81 N 3.33 -5.34 -1.66 4.03 6.02 -1.26 -4.87 117.38 117.63 3bqa n GLN 81 Ca -0.01 0.66 -0.45 0.00 -0.01 0.00 0.00 57.00 57.19 3bqa n GLN 81 Cb 0.51 -5.53 -0.02 0.00 1.02 0.00 0.00 30.24 26.21 3bqa n GLN 81 CO 0.00 0.00 0.00 0.45 -1.01 0.00 0.00 177.06 176.50 3bqa n SER 82 N -2.70 2.44 0.27 1.08 2.88 -1.25 -4.86 113.62 111.48 3bqa n SER 82 Ca 0.00 1.16 0.16 0.00 -1.33 0.00 0.00 58.87 58.87 3bqa n SER 82 Cb 0.55 -1.40 0.61 0.00 -0.75 0.00 0.00 64.21 63.21 3bqa n SER 82 CO 0.00 0.00 0.00 1.55 -1.23 0.00 0.00 175.04 175.36 3bqa h PRO 83 N 3.59 0.00 -4.82 -1.46 0.13 -1.90 -3.46 132.00 124.08 3bqa h PRO 83 Ca -0.44 0.00 -0.39 0.00 -0.87 0.00 0.00 66.00 64.29 3bqa h PRO 83 Cb 1.29 0.00 -0.14 0.00 0.13 0.00 0.00 31.00 32.28 3bqa h PRO 83 CO 0.71 0.00 -0.55 0.95 -0.23 0.00 0.00 178.00 178.88 3bqa s THR 84 N -3.60 0.15 -0.17 1.56 -4.23 -1.26 -2.60 115.64 105.48 3bqa s THR 84 Ca 0.02 -2.00 -0.01 0.00 -1.18 0.00 0.00 61.69 58.52 3bqa s THR 84 Cb 0.08 -2.50 0.05 0.00 1.34 0.00 0.00 72.50 71.47 3bqa s THR 84 CO 0.56 0.00 -0.01 -0.32 -0.54 0.00 0.00 174.62 174.32 3bqa s MET 85 N -3.78 1.01 -0.08 3.99 1.75 -0.36 -4.89 119.30 116.94 3bqa s MET 85 Ca 0.38 -0.45 -0.05 0.00 -1.25 0.00 0.00 55.69 54.31 3bqa s MET 85 Cb 0.05 -1.99 -0.04 0.00 2.84 0.00 0.00 34.83 35.69 3bqa s MET 85 CO 0.19 -0.53 0.14 0.99 -0.65 0.00 0.00 175.02 175.17 3bqa s THR 86 N 1.75 5.37 -0.01 10.11 2.01 -1.26 -1.33 115.64 132.27 3bqa s THR 86 Ca -0.00 0.05 0.04 0.00 0.31 0.00 0.00 61.69 62.09 3bqa s THR 86 Cb -0.16 -3.38 -0.01 0.00 0.01 0.00 0.00 72.50 68.96 3bqa s THR 86 CO -0.07 0.53 -0.13 -0.76 -0.69 0.00 0.00 174.62 173.50 3bqa s LEU 87 N -1.29 1.99 -0.08 4.42 1.43 0.25 -0.44 118.68 124.96 3bqa s LEU 87 Ca 0.18 -0.24 0.03 0.00 -1.03 0.00 0.00 54.13 53.07 3bqa s LEU 87 Cb -0.12 -0.69 0.01 0.00 0.03 0.00 0.00 46.19 45.42 3bqa s LEU 87 CO 0.08 0.15 -0.17 -0.63 0.23 0.00 0.00 176.35 176.01 3bqa s ILE 88 N -0.23 1.54 0.24 -0.59 1.01 0.72 -0.47 121.20 123.43 3bqa s ILE 88 Ca 0.03 -0.72 0.12 0.00 0.00 0.00 0.00 60.65 60.09 3bqa s ILE 88 Cb -0.06 -1.36 -0.05 0.00 0.01 0.00 0.00 42.46 41.00 3bqa s ILE 88 CO -0.00 0.44 -0.21 -0.31 0.00 0.00 0.00 174.94 174.86 3bqa s TYR 89 N 0.53 2.27 0.85 3.97 1.51 -0.23 0.35 117.35 126.60 3bqa s TYR 89 Ca -0.16 -0.35 -0.07 0.00 -1.01 0.00 0.00 57.07 55.48 3bqa s TYR 89 Cb -0.17 -1.03 0.18 0.00 -0.11 0.00 0.00 41.96 40.83 3bqa s TYR 89 CO 0.06 0.62 1.16 0.16 -1.11 0.00 0.00 175.55 176.45 3bqa s ASP 90 N -3.19 3.61 0.06 2.29 3.84 0.24 -1.54 116.67 121.97 3bqa s ASP 90 Ca 0.26 -0.25 0.06 0.00 -0.00 0.00 0.00 52.55 52.62 3bqa s ASP 90 Cb -0.06 0.13 0.30 0.00 -1.38 0.00 0.00 42.92 41.91 3bqa s ASP 90 CO 0.13 -2.38 1.19 -1.84 -0.00 0.00 0.00 175.17 172.27 3bqa n GLU 91 N -3.29 0.03 -0.15 2.11 0.28 -1.23 -1.18 120.64 117.20 3bqa n GLU 91 Ca 0.17 0.49 0.10 0.00 -0.16 0.00 0.00 57.16 57.76 3bqa n GLU 91 Cb 0.60 -1.59 0.17 0.00 1.43 0.00 0.00 31.44 32.06 3bqa n GLU 91 CO 0.00 0.00 0.00 0.09 -0.16 0.00 0.00 177.13 177.06 3bqa n ASN 92 N -1.65 3.12 0.00 -1.84 3.02 -1.26 -4.95 115.26 111.70 3bqa n ASN 92 Ca 0.00 -1.91 0.00 0.00 -0.03 0.00 0.00 54.58 52.65 3bqa n ASN 92 Cb 0.03 -0.20 0.00 0.00 -0.61 0.00 0.00 39.78 39.00 3bqa n ASN 92 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3bqa n GLY 93 N 1.19 0.63 3.76 7.41 0.00 -0.33 -5.03 105.19 112.83 3bqa n GLY 93 Ca 0.16 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.79 3bqa n GLY 93 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 3bqa s GLN 94 N -0.26 4.33 0.05 1.61 -0.21 -1.26 -4.81 119.66 119.11 3bqa s GLN 94 Ca 0.00 0.73 -0.31 0.00 0.02 0.00 0.00 55.36 55.81 3bqa s GLN 94 Cb 0.00 -3.36 -0.07 0.00 1.00 0.00 0.00 33.01 30.58 3bqa s GLN 94 CO 0.00 0.33 1.48 -1.17 -2.12 0.00 0.00 175.29 173.81 3bqa s LEU 95 N -0.06 4.34 -0.24 2.90 2.96 -1.26 -0.59 118.68 126.73 3bqa s LEU 95 Ca 0.31 2.28 0.04 0.00 -0.22 0.00 0.00 54.13 56.54 3bqa s LEU 95 Cb -0.18 -3.57 -0.17 0.00 0.50 0.00 0.00 46.19 42.77 3bqa s LEU 95 CO 0.17 -0.76 -0.18 0.18 -1.32 0.00 0.00 176.35 174.44 3bqa n LEU 96 N 5.11 2.60 -3.69 -0.68 4.77 0.16 -4.91 117.00 120.37 3bqa n LEU 96 Ca 0.14 -0.12 -0.14 0.00 -0.03 0.00 0.00 56.01 55.86 3bqa n LEU 96 Cb 0.42 -0.70 -0.09 0.00 -2.33 0.00 0.00 43.42 40.73 3bqa n LEU 96 CO 0.60 0.86 0.20 0.86 -1.33 0.00 0.00 177.39 178.58 3bqa s TRP 97 N -2.49 -0.52 -0.06 -1.77 -0.00 -0.90 -4.92 118.94 108.29 3bqa s TRP 97 Ca -0.30 1.18 0.02 0.00 -0.00 0.00 0.00 56.10 57.00 3bqa s TRP 97 Cb 0.08 0.20 0.02 0.00 -0.00 0.00 0.00 33.47 33.77 3bqa s TRP 97 CO 0.60 -0.33 -0.09 0.00 -0.00 0.00 0.00 176.95 177.13 3bqa s ALA 98 N -0.14 1.03 0.36 5.86 0.00 -1.26 -0.20 121.76 127.41 3bqa s ALA 98 Ca -0.03 -0.27 0.05 0.00 0.00 0.00 0.00 51.96 51.70 3bqa s ALA 98 Cb -0.03 -0.50 0.67 0.00 0.00 0.00 0.00 23.12 23.26 3bqa s ALA 98 CO 0.02 0.07 1.93 0.37 0.00 0.00 0.00 175.76 178.15 3bqa h GLN 99 N 7.02 0.53 -3.98 0.00 4.15 -1.13 -3.44 115.11 118.27 3bqa h GLN 99 Ca -0.34 -0.09 -0.13 0.00 0.77 0.00 0.00 58.65 58.86 3bqa h GLN 99 Cb 1.17 -0.09 -0.18 0.00 0.21 0.00 0.00 27.48 28.60 3bqa h GLN 99 CO 0.48 0.50 -0.61 1.03 -1.93 0.00 0.00 178.83 178.30 3bqa s ARG 100 N -5.12 0.54 -0.54 1.69 0.52 -1.26 -5.01 118.95 109.76 3bqa s ARG 100 Ca -0.08 -0.87 -0.18 0.00 -0.52 0.00 0.00 55.73 54.09 3bqa s ARG 100 Cb 0.16 0.20 0.09 0.00 0.52 0.00 0.00 34.95 35.92 3bqa s ARG 100 CO 0.76 -0.12 0.58 0.34 0.02 0.00 0.00 175.30 176.88 3bqa s ASP 101 N -2.23 6.19 -0.50 0.23 3.68 -1.26 -4.97 116.67 117.80 3bqa s ASP 101 Ca -0.04 -1.39 0.04 0.00 2.13 0.00 0.00 52.55 53.29 3bqa s ASP 101 Cb -0.00 -2.25 0.16 0.00 -1.45 0.00 0.00 42.92 39.37 3bqa s ASP 101 CO -0.06 -0.92 0.35 -0.69 0.13 0.00 0.00 175.17 173.99 3bqa s VAL 102 N 2.21 1.38 0.25 1.11 1.01 -1.26 -5.02 120.40 120.08 3bqa s VAL 102 Ca 0.09 -3.07 -0.05 0.00 0.00 0.00 0.00 61.98 58.95 3bqa s VAL 102 Cb -0.25 -1.94 0.26 0.00 0.00 0.00 0.00 36.38 34.45 3bqa s VAL 102 CO 0.07 -1.06 1.66 1.55 0.00 0.00 0.00 175.10 177.32 3bqa h PRO 103 N 5.93 0.19 -0.45 2.72 0.13 -1.99 -0.46 132.00 138.07 3bqa h PRO 103 Ca 0.15 -0.01 -0.04 0.00 -0.87 0.00 0.00 66.00 65.23 3bqa h PRO 103 Cb 0.87 -0.04 -0.02 0.00 0.13 0.00 0.00 31.00 31.94 3bqa h PRO 103 CO 0.50 0.13 0.12 0.11 -0.23 0.00 0.00 178.00 178.63 3bqa h TRP 104 N 0.20 0.68 -0.13 1.56 5.08 -2.00 -2.74 115.95 118.60 3bqa h TRP 104 Ca 0.43 -0.05 -0.07 0.00 1.08 0.00 0.00 58.89 60.28 3bqa h TRP 104 Cb 0.76 -0.21 -0.00 0.00 -3.00 0.00 0.00 29.16 26.71 3bqa h TRP 104 CO -0.32 0.58 -0.20 1.25 -1.28 0.00 0.00 178.44 178.47 3bqa h LEU 105 N 0.66 0.39 -1.06 0.11 5.85 -1.64 -3.25 115.31 116.37 3bqa h LEU 105 Ca 0.15 -0.53 0.21 0.00 0.84 0.00 0.00 57.88 58.55 3bqa h LEU 105 Cb 0.23 -0.11 -0.11 0.00 0.37 0.00 0.00 40.66 41.04 3bqa h LEU 105 CO -0.01 0.85 0.61 0.24 -0.34 0.00 0.00 178.44 179.79 3bqa h MET 106 N -0.05 0.66 0.00 1.25 2.86 -0.91 0.10 114.93 118.84 3bqa h MET 106 Ca 0.01 -0.04 0.00 0.00 -2.06 0.00 0.00 59.70 57.61 3bqa h MET 106 Cb 0.76 -0.15 0.00 0.00 0.06 0.00 0.00 31.60 32.27 3bqa h MET 106 CO 0.05 0.44 0.00 0.36 1.06 0.00 0.00 176.91 178.81 3bqa n LYS 107 N -4.77 0.20 0.00 1.72 2.85 -1.05 -2.74 118.16 114.37 3bqa n LYS 107 Ca 0.24 0.31 0.12 0.00 -1.05 0.00 0.00 58.31 57.93 3bqa n LYS 107 Cb 0.64 -1.81 0.30 0.00 -0.65 0.00 0.00 35.03 33.51 3bqa n LYS 107 CO 0.00 0.00 0.00 -1.33 -0.05 0.00 0.00 177.40 176.02 3bqa n MET 108 N -2.18 0.01 -2.84 -1.58 2.81 0.34 -4.74 117.12 108.94 3bqa n MET 108 Ca 0.04 0.00 -0.43 0.00 -1.81 0.00 0.00 57.70 55.50 3bqa n MET 108 Cb 0.31 -1.50 -0.04 0.00 -0.71 0.00 0.00 33.22 31.28 3bqa n MET 108 CO 0.00 0.00 0.00 0.42 1.51 0.00 0.00 175.97 177.90 3bqa s ILE 109 N -3.00 4.36 0.03 2.02 -1.09 -1.11 -4.98 121.20 117.43 3bqa s ILE 109 Ca 0.11 0.10 -0.30 0.00 -2.23 0.00 0.00 60.65 58.33 3bqa s ILE 109 Cb 0.18 -4.58 -0.07 0.00 -1.58 0.00 0.00 42.46 36.41 3bqa s ILE 109 CO 0.68 -1.22 1.52 -1.10 -1.23 0.00 0.00 174.94 173.59 3bqa s GLN 110 N 4.00 4.24 0.39 2.79 -1.52 -1.26 -4.89 119.66 123.42 3bqa s GLN 110 Ca 0.28 2.14 0.12 0.00 -1.95 0.00 0.00 55.36 55.95 3bqa s GLN 110 Cb -0.14 -3.60 0.93 0.00 -0.22 0.00 0.00 33.01 29.99 3bqa s GLN 110 CO 0.17 -0.66 1.91 -1.35 -0.25 0.00 0.00 175.29 175.11 3bqa h PRO 111 N 8.11 0.54 0.00 2.91 0.11 -1.96 0.74 132.00 142.45 3bqa h PRO 111 Ca -0.40 -0.03 0.00 0.00 0.11 0.00 0.00 66.00 65.68 3bqa h PRO 111 Cb 1.19 -0.12 0.00 0.00 0.11 0.00 0.00 31.00 32.18 3bqa h PRO 111 CO 0.92 0.36 0.00 -0.25 -0.21 0.00 0.00 178.00 178.81 3bqa n ASP 112 N -4.51 0.48 0.08 -2.05 8.00 -1.26 -1.50 116.55 115.78 3bqa n ASP 112 Ca 0.15 0.69 0.12 0.00 0.71 0.00 0.00 54.79 56.46 3bqa n ASP 112 Cb 0.46 -0.76 0.26 0.00 -0.02 0.00 0.00 41.12 41.06 3bqa n ASP 112 CO 0.00 0.00 0.00 0.79 -0.39 0.00 0.00 177.20 177.60 3bqa n TRP 113 N -2.10 0.68 1.99 1.24 8.01 0.25 -4.35 117.44 123.16 3bqa n TRP 113 Ca -0.00 0.20 0.10 0.00 -1.31 0.00 0.00 57.50 56.48 3bqa n TRP 113 Cb 0.08 -0.75 0.57 0.00 -2.01 0.00 0.00 31.31 29.20 3bqa n TRP 113 CO 0.00 0.00 0.00 1.28 -1.01 0.00 0.00 177.69 177.96 3bqa n LEU 114 N -2.15 0.02 -0.73 -0.99 4.77 -0.56 -3.87 117.00 113.48 3bqa n LEU 114 Ca 0.04 -0.01 0.08 0.00 -0.03 0.00 0.00 56.01 56.09 3bqa n LEU 114 Cb 0.43 -0.00 0.12 0.00 -2.33 0.00 0.00 43.42 41.65 3bqa n LEU 114 CO 0.34 0.00 0.57 0.29 -1.33 0.00 0.00 177.39 177.27 3bqa n LYS 115 N -0.79 1.83 -3.51 3.23 5.02 -1.26 -4.83 118.16 117.84 3bqa n LYS 115 Ca 0.15 -1.77 -0.14 0.00 -2.02 0.00 0.00 58.31 54.53 3bqa n LYS 115 Cb 0.07 -1.33 -0.04 0.00 -0.02 0.00 0.00 35.03 33.71 3bqa n LYS 115 CO 0.00 0.00 0.00 0.45 -0.52 0.00 0.00 177.40 177.33 3bqa s SER 116 N -1.18 -0.53 0.23 4.39 0.15 -1.25 -5.04 113.70 110.47 3bqa s SER 116 Ca 0.24 0.23 -0.30 0.00 0.70 0.00 0.00 55.95 56.82 3bqa s SER 116 Cb 0.15 0.54 -0.10 0.00 -1.71 0.00 0.00 66.02 64.90 3bqa s SER 116 CO 0.21 -0.78 1.39 0.20 1.20 0.00 0.00 173.24 175.45 3bqa s ASN 117 N -2.06 6.75 0.04 5.45 0.01 -1.26 -4.71 114.94 119.15 3bqa s ASN 117 Ca -0.04 2.56 -0.28 0.00 -0.71 0.00 0.00 52.86 54.39 3bqa s ASN 117 Cb -0.01 -2.62 0.10 0.00 0.41 0.00 0.00 41.25 39.13 3bqa s ASN 117 CO -0.03 -0.63 1.11 -0.83 -1.51 0.00 0.00 177.10 175.21 3bqa s GLY 118 N 0.33 -0.33 -0.07 0.66 0.00 -0.75 -5.01 107.32 102.14 3bqa s GLY 118 Ca 0.58 0.58 0.01 0.00 0.00 0.00 0.00 44.72 45.90 3bqa s GLY 118 CO 0.41 0.13 -0.10 -1.36 0.00 0.00 0.00 173.10 172.19 3bqa s PHE 119 N -2.84 2.85 0.29 1.90 2.99 -1.26 -1.25 117.98 120.67 3bqa s PHE 119 Ca 0.12 -0.12 -0.03 0.00 0.00 0.00 0.00 56.93 56.90 3bqa s PHE 119 Cb 0.01 -1.71 -0.01 0.00 0.00 0.00 0.00 43.02 41.31 3bqa s PHE 119 CO -0.02 0.21 0.38 -1.01 -0.00 0.00 0.00 175.22 174.78 3bqa s HIS 120 N -0.59 1.03 0.03 0.36 3.76 0.14 -5.01 115.29 115.00 3bqa s HIS 120 Ca 0.09 -1.24 -0.10 0.00 -0.15 0.00 0.00 55.06 53.65 3bqa s HIS 120 Cb -0.12 -0.20 0.01 0.00 1.11 0.00 0.00 32.58 33.38 3bqa s HIS 120 CO 0.02 -0.98 0.21 -1.83 -0.85 0.00 0.00 174.74 171.31 3bqa s GLU 121 N -3.51 0.66 0.10 1.40 -1.05 -1.26 -0.40 118.70 114.64 3bqa s GLU 121 Ca 0.32 -0.52 0.04 0.00 -0.15 0.00 0.00 54.97 54.67 3bqa s GLU 121 Cb 0.01 0.28 -0.03 0.00 -0.44 0.00 0.00 34.13 33.95 3bqa s GLU 121 CO 0.17 -0.19 -0.12 0.96 0.95 0.00 0.00 175.26 177.04 3bqa s ILE 122 N -2.18 1.05 0.01 1.83 -5.25 -0.48 -4.95 121.20 111.23 3bqa s ILE 122 Ca -0.08 -1.57 0.01 0.00 -0.99 0.00 0.00 60.65 58.02 3bqa s ILE 122 Cb -0.03 -1.31 -0.04 0.00 2.95 0.00 0.00 42.46 44.04 3bqa s ILE 122 CO -0.02 -0.45 0.03 -1.61 -1.79 0.00 0.00 174.94 171.10 3bqa s GLU 123 N -2.50 2.85 0.01 0.37 0.41 -1.26 -0.28 118.70 118.30 3bqa s GLU 123 Ca 0.04 -0.60 -0.04 0.00 -0.41 0.00 0.00 54.97 53.96 3bqa s GLU 123 Cb -0.05 -2.71 -0.01 0.00 -1.78 0.00 0.00 34.13 29.58 3bqa s GLU 123 CO 0.01 0.62 0.07 0.00 -0.49 0.00 0.00 175.26 175.47 3bqa s ALA 124 N -1.15 -0.15 0.45 5.21 0.00 0.29 -4.94 121.76 121.47 3bqa s ALA 124 Ca 0.21 -0.32 -0.25 0.00 0.00 0.00 0.00 51.96 51.61 3bqa s ALA 124 Cb -0.12 0.13 -0.08 0.00 0.00 0.00 0.00 23.12 23.05 3bqa s ALA 124 CO 0.13 -0.19 1.35 -0.51 0.00 0.00 0.00 175.76 176.54 3bqa s ASP 125 N -1.41 5.97 0.40 0.00 1.11 -1.26 0.06 116.67 121.54 3bqa s ASP 125 Ca -0.15 2.75 0.16 0.00 0.18 0.00 0.00 52.55 55.49 3bqa s ASP 125 Cb -0.09 -2.64 1.05 0.00 1.07 0.00 0.00 42.92 42.31 3bqa s ASP 125 CO 0.01 -1.09 1.84 1.62 1.18 0.00 0.00 175.17 178.72 3bqa h VAL 126 N 2.19 0.67 0.00 -1.27 3.04 -1.32 0.69 116.25 120.26 3bqa h VAL 126 Ca -0.50 -0.15 -0.06 0.00 -1.01 0.00 0.00 66.70 64.98 3bqa h VAL 126 Cb 1.26 0.18 -0.01 0.00 -2.01 0.00 0.00 31.29 30.72 3bqa h VAL 126 CO 0.61 0.08 -0.26 0.78 -1.01 0.00 0.00 177.57 177.77 3bqa h ASN 127 N 0.45 0.00 0.13 3.17 2.35 -1.89 -1.24 115.58 118.54 3bqa h ASN 127 Ca 0.49 0.00 -0.22 0.00 -0.55 0.00 0.00 56.30 56.02 3bqa h ASN 127 Cb 1.17 0.00 0.02 0.00 0.05 0.00 0.00 38.32 39.56 3bqa h ASN 127 CO -0.21 0.26 -0.95 0.44 -1.65 0.00 0.00 177.43 175.32 3bqa h ASP 128 N 0.00 0.62 -0.97 5.81 3.32 -1.24 -3.23 116.42 120.72 3bqa h ASP 128 Ca -0.00 -0.89 0.07 0.00 0.02 0.00 0.00 57.03 56.23 3bqa h ASP 128 Cb 0.82 -0.20 -0.07 0.00 0.22 0.00 0.00 39.33 40.11 3bqa h ASP 128 CO 0.03 1.45 0.62 0.74 -1.72 0.00 0.00 179.24 180.36 3bqa h THR 129 N -0.12 1.06 -0.68 0.35 2.02 -1.22 -0.74 112.91 113.57 3bqa h THR 129 Ca -0.16 -0.38 0.19 0.00 0.77 0.00 0.00 66.41 66.84 3bqa h THR 129 Cb 1.71 -0.14 -0.03 0.00 -1.74 0.00 0.00 68.15 67.95 3bqa h THR 129 CO 0.18 0.20 0.49 -1.28 0.37 0.00 0.00 175.52 175.48 3bqa h SER 130 N 1.10 0.02 0.89 4.18 0.87 -1.25 -0.81 113.55 118.55 3bqa h SER 130 Ca 0.43 0.00 -0.13 0.00 -1.23 0.00 0.00 61.79 60.86 3bqa h SER 130 Cb 0.21 -0.00 -0.02 0.00 -0.44 0.00 0.00 62.40 62.14 3bqa h SER 130 CO -0.18 0.01 -1.19 -0.07 -0.53 0.00 0.00 176.83 174.86 3bqa h LEU 131 N 0.02 0.00 -1.61 2.23 4.07 -1.21 -2.21 115.31 116.59 3bqa h LEU 131 Ca 0.33 0.00 -0.02 0.00 0.08 0.00 0.00 57.88 58.27 3bqa h LEU 131 Cb 1.27 0.00 -0.00 0.00 1.08 0.00 0.00 40.66 43.01 3bqa h LEU 131 CO -0.01 0.46 -0.07 -0.07 -1.08 0.00 0.00 178.44 177.67 3bqa h LEU 132 N 0.00 0.00 0.00 1.67 3.38 -0.73 -3.36 115.31 116.28 3bqa h LEU 132 Ca -0.11 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.86 3bqa h LEU 132 Cb 1.45 0.00 0.00 0.00 0.09 0.00 0.00 40.66 42.20 3bqa h LEU 132 CO 0.04 0.07 0.00 0.18 0.09 0.00 0.00 178.44 178.82 3bqa n LEU 133 N -3.25 0.65 -2.42 1.67 4.77 -0.98 -4.91 117.00 112.53 3bqa n LEU 133 Ca -0.00 0.01 -0.02 0.00 -0.03 0.00 0.00 56.01 55.97 3bqa n LEU 133 Cb 0.30 -0.05 -0.00 0.00 -2.33 0.00 0.00 43.42 41.34 3bqa n LEU 133 CO 0.28 -0.05 -0.02 -1.20 -1.33 0.00 0.00 177.39 175.07 3bqa n SER 134 N -1.37 -1.34 0.00 -1.43 7.64 -0.83 -4.60 113.62 111.68 3bqa n SER 134 Ca 0.00 0.44 0.00 0.00 1.01 0.00 0.00 58.87 60.32 3bqa n SER 134 Cb 0.00 -1.29 0.00 0.00 -1.01 0.00 0.00 64.21 61.91 3bqa n SER 134 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 3bqa n GLY 135 N -0.51 0.32 3.50 0.23 0.00 -1.26 -5.03 105.19 102.45 3bqa n GLY 135 Ca -0.02 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.60 3bqa n GLY 135 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 3bqa n ASP 136 N -0.27 0.41 -0.30 1.61 9.92 -1.26 -4.76 116.55 121.90 3bqa n ASP 136 Ca 0.00 0.11 0.00 0.00 -0.53 0.00 0.00 54.79 54.37 3bqa n ASP 136 Cb 0.00 -0.96 0.19 0.00 -0.64 0.00 0.00 41.12 39.70 3bqa n ASP 136 CO 0.00 0.00 0.00 -0.74 0.13 0.00 0.00 177.20 176.59 3bqa h HIS 137 N 12.56 1.10 -0.54 1.24 2.76 -1.99 0.30 115.15 130.57 3bqa h HIS 137 Ca -0.06 0.03 -0.05 0.00 -2.20 0.00 0.00 60.37 58.08 3bqa h HIS 137 Cb 1.30 -0.37 -0.02 0.00 1.55 0.00 0.00 27.41 29.87 3bqa h HIS 137 CO 1.09 0.67 0.13 1.03 -1.30 0.00 0.00 177.93 179.55 3bqa h SER 138 N 1.17 0.82 -0.23 3.26 0.87 -2.01 -2.55 113.55 114.88 3bqa h SER 138 Ca 0.34 -0.23 -0.16 0.00 -1.23 0.00 0.00 61.79 60.50 3bqa h SER 138 Cb -0.08 -0.22 -0.00 0.00 -0.44 0.00 0.00 62.40 61.66 3bqa h SER 138 CO -0.08 0.84 -0.47 -0.29 -0.53 0.00 0.00 176.83 176.30 3bqa h ILE 139 N 0.77 1.28 -0.66 2.23 6.09 -1.78 -3.00 117.51 122.45 3bqa h ILE 139 Ca 0.17 -1.66 -0.00 0.00 -1.37 0.00 0.00 64.86 62.00 3bqa h ILE 139 Cb 0.34 1.55 -0.03 0.00 0.47 0.00 0.00 36.82 39.14 3bqa h ILE 139 CO 0.00 0.54 0.40 -0.61 -3.07 0.00 0.00 178.15 175.41 3bqa h GLN 140 N 0.64 0.89 -0.55 2.19 5.75 -0.81 -0.05 115.11 123.16 3bqa h GLN 140 Ca 0.03 -0.07 -0.03 0.00 -0.15 0.00 0.00 58.65 58.44 3bqa h GLN 140 Cb 1.04 -0.19 -0.02 0.00 1.07 0.00 0.00 27.48 29.38 3bqa h GLN 140 CO 0.10 0.62 0.24 0.37 -2.65 0.00 0.00 178.83 177.51 3bqa h GLN 141 N 0.90 0.80 -0.56 1.69 4.15 -1.36 -0.65 115.11 120.10 3bqa h GLN 141 Ca 0.24 -0.13 -0.07 0.00 0.77 0.00 0.00 58.65 59.45 3bqa h GLN 141 Cb -0.04 -0.14 -0.02 0.00 0.21 0.00 0.00 27.48 27.49 3bqa h GLN 141 CO -0.05 0.68 0.06 1.96 -1.93 0.00 0.00 178.83 179.56 3bqa h GLN 142 N 0.74 0.94 -0.63 1.69 4.20 -1.18 -2.00 115.11 118.87 3bqa h GLN 142 Ca 0.18 -0.27 -0.03 0.00 0.06 0.00 0.00 58.65 58.60 3bqa h GLN 142 Cb 0.17 -0.10 -0.03 0.00 0.30 0.00 0.00 27.48 27.82 3bqa h GLN 142 CO -0.02 0.92 0.29 1.25 -0.67 0.00 0.00 178.83 180.60 3bqa h LEU 143 N 0.83 0.83 -1.10 1.46 5.85 -0.70 -0.53 115.31 121.95 3bqa h LEU 143 Ca 0.17 -0.14 -0.06 0.00 0.84 0.00 0.00 57.88 58.68 3bqa h LEU 143 Cb 0.45 -0.21 -0.02 0.00 0.37 0.00 0.00 40.66 41.25 3bqa h LEU 143 CO 0.02 0.74 -0.06 1.56 -0.34 0.00 0.00 178.44 180.35 3bqa h GLN 144 N 0.86 0.57 -0.58 1.25 1.08 -0.98 0.78 115.11 118.08 3bqa h GLN 144 Ca 0.21 -0.15 -0.07 0.00 -1.45 0.00 0.00 58.65 57.20 3bqa h GLN 144 Cb 0.14 -0.07 -0.02 0.00 -0.05 0.00 0.00 27.48 27.47 3bqa h GLN 144 CO -0.03 0.63 0.10 1.49 -0.95 0.00 0.00 178.83 180.08 3bqa h GLU 145 N 0.53 0.96 -0.12 1.46 4.57 -0.60 0.21 114.58 121.60 3bqa h GLU 145 Ca 0.11 -0.25 -0.01 0.00 -1.18 0.00 0.00 59.36 58.02 3bqa h GLU 145 Cb 0.43 -0.11 -0.00 0.00 -0.16 0.00 0.00 28.75 28.90 3bqa h GLU 145 CO 0.02 0.91 0.03 0.28 -1.18 0.00 0.00 179.01 179.06 3bqa h VAL 146 N 0.86 1.20 -0.64 0.32 2.07 -0.51 -2.29 116.25 117.26 3bqa h VAL 146 Ca 0.18 -0.63 0.01 0.00 0.82 0.00 0.00 66.70 67.07 3bqa h VAL 146 Cb 0.41 1.41 -0.03 0.00 -1.52 0.00 0.00 31.29 31.55 3bqa h VAL 146 CO 0.01 0.18 0.42 -0.09 0.02 0.00 0.00 177.57 178.12 3bqa h ARG 147 N -0.02 0.85 -0.50 1.57 2.43 -0.70 -0.80 114.38 117.20 3bqa h ARG 147 Ca 0.04 -0.05 0.01 0.00 -0.81 0.00 0.00 59.98 59.16 3bqa h ARG 147 Cb 0.27 -0.19 -0.03 0.00 -0.42 0.00 0.00 29.97 29.60 3bqa h ARG 147 CO 0.00 0.56 0.33 0.37 -1.51 0.00 0.00 179.97 179.73 3bqa h GLN 148 N 0.87 0.64 0.00 0.20 4.15 -0.48 -0.41 115.11 120.07 3bqa h GLN 148 Ca 0.23 -0.04 -0.04 0.00 0.77 0.00 0.00 58.65 59.57 3bqa h GLN 148 Cb -0.10 -0.14 -0.01 0.00 0.21 0.00 0.00 27.48 27.44 3bqa h GLN 148 CO -0.05 0.42 -0.56 -0.91 -1.93 0.00 0.00 178.83 175.80 3bqa h ASN 149 N 0.66 0.00 -1.34 -0.69 2.35 -0.79 -3.42 115.58 112.35 3bqa h ASN 149 Ca 0.19 0.00 -0.16 0.00 -0.55 0.00 0.00 56.30 55.78 3bqa h ASN 149 Cb -0.04 0.00 -0.23 0.00 0.05 0.00 0.00 38.32 38.09 3bqa h ASN 149 CO -0.04 0.17 -0.52 0.20 -1.65 0.00 0.00 177.43 175.59 3bqa s ASN 150 N -5.97 -0.60 0.65 5.81 -0.87 -0.37 -5.03 114.94 108.56 3bqa s ASN 150 Ca 0.03 -0.92 0.38 0.00 -1.57 0.00 0.00 52.86 50.79 3bqa s ASN 150 Cb 0.07 1.49 2.12 0.00 -0.02 0.00 0.00 41.25 44.91 3bqa s ASN 150 CO 0.74 -0.22 2.24 0.78 -2.57 0.00 0.00 177.10 178.07 3bqa h ASN 151 N 7.18 0.00 -0.89 -1.22 2.35 -1.34 -1.49 115.58 120.16 3bqa h ASN 151 Ca 0.04 0.00 -0.39 0.00 -0.55 0.00 0.00 56.30 55.40 3bqa h ASN 151 Cb 1.14 0.00 -0.23 0.00 0.05 0.00 0.00 38.32 39.28 3bqa h ASN 151 CO 0.15 0.00 0.49 0.59 -1.65 0.00 0.00 177.43 177.01 3bqa n ASN 152 N -3.21 4.27 -4.78 5.81 3.02 -1.26 -4.86 115.26 114.25 3bqa n ASN 152 Ca -0.02 -3.44 -0.41 0.00 -0.03 0.00 0.00 54.58 50.68 3bqa n ASN 152 Cb 0.17 -0.80 -0.00 0.00 -0.61 0.00 0.00 39.78 38.53 3bqa n ASN 152 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 3bqa s ALA 153 N -3.17 3.57 -0.10 5.41 0.00 -0.56 -4.88 121.76 122.03 3bqa s ALA 153 Ca 0.56 1.55 0.01 0.00 0.00 0.00 0.00 51.96 54.08 3bqa s ALA 153 Cb 0.46 -3.60 -0.02 0.00 0.00 0.00 0.00 23.12 19.96 3bqa s ALA 153 CO 0.12 -1.02 -0.12 -0.65 0.00 0.00 0.00 175.76 174.09 3bqa s GLN 154 N -2.04 3.05 0.14 0.00 -0.21 -1.26 -0.84 119.66 118.50 3bqa s GLN 154 Ca 0.53 -0.66 0.06 0.00 0.02 0.00 0.00 55.36 55.30 3bqa s GLN 154 Cb -0.46 -2.57 -0.04 0.00 1.00 0.00 0.00 33.01 30.94 3bqa s GLN 154 CO 0.62 0.40 0.04 -1.64 -2.12 0.00 0.00 175.29 172.59 3bqa s MET 155 N -0.13 2.62 -0.16 2.91 -1.94 0.11 -4.89 119.30 117.82 3bqa s MET 155 Ca -0.00 -0.93 -0.03 0.00 -1.71 0.00 0.00 55.69 53.01 3bqa s MET 155 Cb -0.13 -2.52 -0.03 0.00 2.01 0.00 0.00 34.83 34.16 3bqa s MET 155 CO 0.03 0.50 -0.04 0.99 -0.01 0.00 0.00 175.02 176.49 3bqa s THR 156 N -1.58 3.79 -0.18 2.05 2.01 -1.26 -0.55 115.64 119.92 3bqa s THR 156 Ca 0.28 -0.39 -0.00 0.00 0.31 0.00 0.00 61.69 61.88 3bqa s THR 156 Cb -0.10 -2.66 0.00 0.00 0.01 0.00 0.00 72.50 69.75 3bqa s THR 156 CO 0.20 0.49 -0.15 -1.00 -0.69 0.00 0.00 174.62 173.47 3bqa s HIS 157 N 0.44 2.81 0.43 4.92 3.76 0.62 -0.54 115.29 127.73 3bqa s HIS 157 Ca -0.04 -1.23 -0.25 0.00 -0.15 0.00 0.00 55.06 53.39 3bqa s HIS 157 Cb -0.14 -1.94 -0.08 0.00 1.11 0.00 0.00 32.58 31.53 3bqa s HIS 157 CO 0.03 -0.60 1.23 -1.12 -0.85 0.00 0.00 174.74 173.43 3bqa s SER 158 N 1.11 6.26 -0.08 1.40 0.01 -1.26 -1.39 113.70 119.75 3bqa s SER 158 Ca 0.00 2.48 -0.03 0.00 1.31 0.00 0.00 55.95 59.72 3bqa s SER 158 Cb -0.14 -2.62 0.04 0.00 0.21 0.00 0.00 66.02 63.50 3bqa s SER 158 CO -0.05 -0.87 0.05 -0.69 0.41 0.00 0.00 173.24 172.09 3bqa s VAL 159 N -1.38 0.04 -0.13 3.43 1.01 0.47 -1.26 120.40 122.58 3bqa s VAL 159 Ca 0.60 0.18 -0.06 0.00 0.00 0.00 0.00 61.98 62.70 3bqa s VAL 159 Cb -0.34 -0.38 -0.04 0.00 0.00 0.00 0.00 36.38 35.63 3bqa s VAL 159 CO 0.42 0.08 0.08 0.00 0.00 0.00 0.00 175.10 175.68 3bqa s ALA 160 N 2.10 3.57 -0.14 5.51 0.00 -0.07 -0.69 121.76 132.04 3bqa s ALA 160 Ca 0.04 -0.72 0.01 0.00 0.00 0.00 0.00 51.96 51.29 3bqa s ALA 160 Cb -0.13 -1.81 -0.00 0.00 0.00 0.00 0.00 23.12 21.17 3bqa s ALA 160 CO -0.05 0.48 -0.16 0.08 0.00 0.00 0.00 175.76 176.11 3bqa s VAL 161 N -0.58 2.65 -0.04 0.00 1.01 -0.38 -1.04 120.40 122.02 3bqa s VAL 161 Ca 0.11 -0.79 0.02 0.00 0.00 0.00 0.00 61.98 61.32 3bqa s VAL 161 Cb -0.12 -2.10 0.01 0.00 0.00 0.00 0.00 36.38 34.18 3bqa s VAL 161 CO 0.02 0.53 -0.07 0.20 0.00 0.00 0.00 175.10 175.78 3bqa s ASN 162 N 0.59 1.16 -0.14 3.32 0.01 -0.14 -1.81 114.94 117.94 3bqa s ASN 162 Ca -0.10 -0.18 -0.06 0.00 -0.71 0.00 0.00 52.86 51.82 3bqa s ASN 162 Cb -0.16 -0.48 -0.04 0.00 0.41 0.00 0.00 41.25 40.98 3bqa s ASN 162 CO 0.03 0.00 0.06 -0.69 -1.51 0.00 0.00 177.10 175.00 3bqa s VAL 163 N 0.63 4.84 -0.26 1.60 1.01 -1.26 0.33 120.40 127.28 3bqa s VAL 163 Ca -0.10 -0.03 0.01 0.00 0.00 0.00 0.00 61.98 61.86 3bqa s VAL 163 Cb -0.13 -3.12 0.05 0.00 0.00 0.00 0.00 36.38 33.18 3bqa s VAL 163 CO 0.01 0.54 -0.09 -0.31 0.00 0.00 0.00 175.10 175.25 3bqa s TYR 164 N -0.33 3.19 0.93 5.22 1.51 0.16 -4.98 117.35 123.06 3bqa s TYR 164 Ca 0.09 -2.08 -0.10 0.00 -1.01 0.00 0.00 57.07 53.97 3bqa s TYR 164 Cb -0.12 -1.98 0.16 0.00 -0.11 0.00 0.00 41.96 39.91 3bqa s TYR 164 CO 0.02 -0.84 1.14 -1.25 -1.11 0.00 0.00 175.55 173.51 3bqa s PRO 165 N 1.18 0.88 0.73 -1.71 0.04 -1.26 -1.09 135.00 133.76 3bqa s PRO 165 Ca -0.06 1.51 -0.15 0.00 0.04 0.00 0.00 61.00 62.35 3bqa s PRO 165 Cb -0.19 -1.71 0.04 0.00 0.04 0.00 0.00 34.50 32.68 3bqa s PRO 165 CO -0.05 -2.72 1.21 0.00 0.04 0.00 0.00 177.00 175.48 3bqa s ALA 166 N -2.64 2.12 0.40 8.56 0.00 -1.26 -4.65 121.76 124.29 3bqa s ALA 166 Ca 0.67 0.87 0.05 0.00 0.00 0.00 0.00 51.96 53.55 3bqa s ALA 166 Cb -0.23 -3.47 -0.02 0.00 0.00 0.00 0.00 23.12 19.40 3bqa s ALA 166 CO 0.58 -1.87 0.18 0.95 0.00 0.00 0.00 175.76 175.60 3bqa s THR 167 N -1.99 0.39 0.30 0.00 -4.23 0.09 -4.93 115.64 105.26 3bqa s THR 167 Ca 0.74 -2.00 0.05 0.00 -1.18 0.00 0.00 61.69 59.30 3bqa s THR 167 Cb -0.29 -2.35 0.29 0.00 1.34 0.00 0.00 72.50 71.49 3bqa s THR 167 CO 0.45 0.00 1.72 0.28 -0.54 0.00 0.00 174.62 176.53 3bqa h SER 168 N 1.84 0.47 -0.19 3.99 0.02 -2.02 -2.95 113.55 114.71 3bqa h SER 168 Ca -0.32 0.14 0.00 0.00 -0.84 0.00 0.00 61.79 60.77 3bqa h SER 168 Cb 1.26 0.08 0.00 0.00 0.14 0.00 0.00 62.40 63.89 3bqa h SER 168 CO 0.50 0.06 0.00 0.54 -1.14 0.00 0.00 176.83 176.79 3bqa n ARG 169 N -4.97 2.82 -3.82 3.45 1.74 -1.26 -5.01 116.66 109.60 3bqa n ARG 169 Ca 0.23 -1.78 -0.12 0.00 -0.77 0.00 0.00 57.85 55.40 3bqa n ARG 169 Cb 0.65 -1.15 -0.13 0.00 -1.02 0.00 0.00 32.46 30.81 3bqa n ARG 169 CO 0.00 0.00 0.00 1.41 -1.52 0.00 0.00 177.63 177.52 3bqa s MET 170 N -0.98 0.16 0.78 5.56 1.75 -1.11 -4.42 119.30 121.03 3bqa s MET 170 Ca 0.13 0.19 -0.12 0.00 -1.25 0.00 0.00 55.69 54.65 3bqa s MET 170 Cb 0.07 0.07 0.06 0.00 2.84 0.00 0.00 34.83 37.87 3bqa s MET 170 CO 0.09 -0.02 1.12 -1.25 -0.65 0.00 0.00 175.02 174.31 3bqa s PRO 171 N 0.09 2.27 0.42 4.11 0.04 -1.26 -0.73 135.00 139.94 3bqa s PRO 171 Ca -0.00 0.39 -0.26 0.00 0.04 0.00 0.00 61.00 61.17 3bqa s PRO 171 Cb -0.01 -1.96 -0.09 0.00 0.04 0.00 0.00 34.50 32.47 3bqa s PRO 171 CO 0.00 -1.44 1.41 1.17 0.04 0.00 0.00 177.00 178.19 3bqa n LYS 172 N -3.26 2.30 -3.96 4.56 4.81 -1.26 -4.52 118.16 116.83 3bqa n LYS 172 Ca 0.07 0.81 -0.09 0.00 -0.87 0.00 0.00 58.31 58.23 3bqa n LYS 172 Cb 0.58 -2.58 -0.11 0.00 0.02 0.00 0.00 35.03 32.94 3bqa n LYS 172 CO 0.00 0.00 0.00 -0.51 1.17 0.00 0.00 177.40 178.06 3bqa s LEU 173 N -2.26 2.12 -0.15 3.14 1.02 -0.25 -3.52 118.68 118.78 3bqa s LEU 173 Ca 0.59 -0.43 0.01 0.00 0.02 0.00 0.00 54.13 54.32 3bqa s LEU 173 Cb -0.47 0.19 0.00 0.00 0.02 0.00 0.00 46.19 45.93 3bqa s LEU 173 CO 0.59 -0.30 -0.18 -0.89 0.02 0.00 0.00 176.35 175.60 3bqa s THR 174 N -1.38 2.44 -0.12 5.49 2.01 -0.59 0.38 115.64 123.86 3bqa s THR 174 Ca -0.15 -0.85 -0.01 0.00 0.31 0.00 0.00 61.69 60.99 3bqa s THR 174 Cb -0.09 -2.01 -0.02 0.00 0.01 0.00 0.00 72.50 70.39 3bqa s THR 174 CO -0.01 0.53 -0.09 -0.63 -0.69 0.00 0.00 174.62 173.73 3bqa s ILE 175 N 0.84 3.41 -0.17 1.82 1.01 0.15 -1.06 121.20 127.20 3bqa s ILE 175 Ca -0.05 -0.54 -0.01 0.00 0.00 0.00 0.00 60.65 60.04 3bqa s ILE 175 Cb -0.15 -2.44 -0.00 0.00 0.01 0.00 0.00 42.46 39.87 3bqa s ILE 175 CO -0.01 0.53 -0.13 -0.69 0.00 0.00 0.00 174.94 174.64 3bqa s VAL 176 N 0.13 2.88 -0.18 2.92 1.01 0.38 -0.96 120.40 126.57 3bqa s VAL 176 Ca -0.04 -0.69 -0.00 0.00 0.00 0.00 0.00 61.98 61.24 3bqa s VAL 176 Cb -0.14 -2.24 0.01 0.00 0.00 0.00 0.00 36.38 34.01 3bqa s VAL 176 CO 0.04 0.50 -0.15 -0.69 0.00 0.00 0.00 175.10 174.80 3bqa s VAL 177 N 0.88 2.55 -0.17 2.92 1.01 -0.21 -0.58 120.40 126.80 3bqa s VAL 177 Ca -0.03 -0.78 -0.07 0.00 0.00 0.00 0.00 61.98 61.09 3bqa s VAL 177 Cb -0.15 -2.10 -0.04 0.00 0.00 0.00 0.00 36.38 34.09 3bqa s VAL 177 CO -0.00 0.50 0.07 -0.69 0.00 0.00 0.00 175.10 174.98 3bqa s VAL 178 N 1.22 4.90 -0.13 2.92 1.01 -0.44 -0.89 120.40 128.98 3bqa s VAL 178 Ca 0.03 0.00 -0.29 0.00 0.00 0.00 0.00 61.98 61.71 3bqa s VAL 178 Cb -0.14 -3.20 -0.01 0.00 0.00 0.00 0.00 36.38 33.04 3bqa s VAL 178 CO -0.07 0.48 1.01 -0.62 0.00 0.00 0.00 175.10 175.89 3bqa s ASP 179 N 0.19 7.21 0.42 3.32 -1.08 -0.39 -1.22 116.67 125.11 3bqa s ASP 179 Ca 0.05 1.49 0.22 0.00 -0.52 0.00 0.00 52.55 53.79 3bqa s ASP 179 Cb -0.12 -2.55 0.76 0.00 -1.46 0.00 0.00 42.92 39.55 3bqa s ASP 179 CO 0.00 -0.49 1.76 0.71 0.52 0.00 0.00 175.17 177.67 3bqa h THR 180 N 5.17 0.58 -3.43 1.71 1.35 -1.84 -3.40 112.91 113.04 3bqa h THR 180 Ca -0.29 -1.29 -0.61 0.00 -0.55 0.00 0.00 66.41 63.68 3bqa h THR 180 Cb 1.13 1.88 -0.11 0.00 -1.73 0.00 0.00 68.15 69.32 3bqa h THR 180 CO 0.88 0.26 0.29 -0.63 -0.25 0.00 0.00 175.52 176.07 3bqa s ILE 181 N -3.53 4.89 0.66 6.82 -1.09 -1.26 -4.67 121.20 123.03 3bqa s ILE 181 Ca 0.01 1.19 -0.16 0.00 -2.23 0.00 0.00 60.65 59.47 3bqa s ILE 181 Cb 0.10 -4.04 0.00 0.00 -1.58 0.00 0.00 42.46 36.94 3bqa s ILE 181 CO 0.66 -0.10 1.14 -2.16 -1.23 0.00 0.00 174.94 173.25 3bqa s PRO 182 N 2.72 2.67 0.38 2.79 0.04 -1.26 -4.74 135.00 137.60 3bqa s PRO 182 Ca 0.30 1.54 0.11 0.00 0.04 0.00 0.00 61.00 62.99 3bqa s PRO 182 Cb -0.15 -1.92 0.90 0.00 0.04 0.00 0.00 34.50 33.37 3bqa s PRO 182 CO 0.10 -1.38 1.88 0.28 0.04 0.00 0.00 177.00 177.92 3bqa h VAL 183 N 0.09 0.80 0.00 -0.36 2.07 -1.21 -0.84 116.25 116.81 3bqa h VAL 183 Ca -0.47 -0.21 0.00 0.00 0.82 0.00 0.00 66.70 66.84 3bqa h VAL 183 Cb 1.26 0.15 0.00 0.00 -1.52 0.00 0.00 31.29 31.19 3bqa h VAL 183 CO 0.53 0.11 0.00 -0.62 0.02 0.00 0.00 177.57 177.61 3bqa n GLU 184 N -4.54 0.09 -0.02 1.57 4.71 -1.26 -2.67 120.64 118.52 3bqa n GLU 184 Ca 0.17 0.47 0.01 0.00 -0.01 0.00 0.00 57.16 57.79 3bqa n GLU 184 Cb 0.51 -1.74 0.01 0.00 -1.01 0.00 0.00 31.44 29.21 3bqa n GLU 184 CO 0.00 0.00 0.00 1.28 0.09 0.00 0.00 177.13 178.50 3bqa n LEU 185 N -1.92 1.43 -4.77 -4.62 4.77 -0.34 -5.08 117.00 106.47 3bqa n LEU 185 Ca 0.01 -1.50 -0.36 0.00 -0.03 0.00 0.00 56.01 54.12 3bqa n LEU 185 Cb 0.11 -0.03 -0.01 0.00 -2.33 0.00 0.00 43.42 41.16 3bqa n LEU 185 CO 0.11 0.37 0.81 -0.54 -1.33 0.00 0.00 177.39 176.81 3bqa s LYS 186 N -0.82 3.69 0.34 3.23 -0.14 -1.08 -4.94 119.74 120.02 3bqa s LYS 186 Ca 0.02 1.70 0.09 0.00 -1.36 0.00 0.00 55.97 56.41 3bqa s LYS 186 Cb 0.02 -2.30 -0.07 0.00 -1.68 0.00 0.00 37.83 33.80 3bqa s LYS 186 CO 0.00 -0.59 -0.07 -1.12 -0.76 0.00 0.00 175.35 172.81 3bqa s SER 187 N -1.50 3.57 0.02 2.83 0.01 -1.26 -5.09 113.70 112.27 3bqa s SER 187 Ca 0.66 -1.23 0.08 0.00 1.31 0.00 0.00 55.95 56.76 3bqa s SER 187 Cb -0.26 -0.32 -0.03 0.00 0.21 0.00 0.00 66.02 65.62 3bqa s SER 187 CO 0.32 -0.27 -0.22 -0.94 0.41 0.00 0.00 173.24 172.54 3bqa s SER 188 N -3.59 3.49 0.15 2.44 1.04 -1.26 -5.12 113.70 110.86 3bqa s SER 188 Ca 0.32 -0.46 0.09 0.00 0.48 0.00 0.00 55.95 56.38 3bqa s SER 188 Cb 0.04 -0.49 -0.04 0.00 0.10 0.00 0.00 66.02 65.63 3bqa s SER 188 CO 0.16 0.28 -0.19 -0.31 0.98 0.00 0.00 173.24 174.16 3bqa s TYR 189 N -0.81 1.86 -2.65 5.02 1.51 -1.26 -5.31 117.35 115.71 3bqa s TYR 189 Ca 0.12 -0.45 0.27 0.00 -1.01 0.00 0.00 57.07 56.00 3bqa s TYR 189 Cb -0.10 -0.94 0.79 0.00 -0.11 0.00 0.00 41.96 41.60 3bqa s TYR 189 CO 0.02 0.32 1.60 -1.33 -1.11 0.00 0.00 175.55 175.06