#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kpq s GLU 2 N 0.00 3.54 0.10 2.12 2.02 -1.26 -5.00 118.70 120.22 2kpq s GLU 2 Ca 0.00 1.08 -0.12 0.00 0.02 0.00 0.00 54.97 55.95 2kpq s GLU 2 Cb 0.00 -4.06 -0.06 0.00 0.10 0.00 0.00 34.13 30.11 2kpq s GLU 2 CO 0.00 -1.61 0.46 0.14 0.02 0.00 0.00 175.26 174.27 2kpq s VAL 3 N 5.71 5.00 0.18 2.63 -7.23 -1.26 -5.00 120.40 120.44 2kpq s VAL 3 Ca 0.66 0.61 -0.12 0.00 -1.81 0.00 0.00 61.98 61.31 2kpq s VAL 3 Cb -0.16 -3.68 0.10 0.00 0.56 0.00 0.00 36.38 33.20 2kpq s VAL 3 CO 0.32 0.28 1.79 1.56 -0.31 0.00 0.00 175.10 178.75 2kpq h GLN 4 N 3.69 0.90 -4.91 4.82 4.20 -2.07 -3.40 115.11 118.33 2kpq h GLN 4 Ca -0.49 -0.11 -0.61 0.00 0.06 0.00 0.00 58.65 57.50 2kpq h GLN 4 Cb 1.19 -0.17 -0.34 0.00 0.30 0.00 0.00 27.48 28.46 2kpq h GLN 4 CO 0.66 0.69 -0.85 0.45 -0.67 0.00 0.00 178.83 179.11 2kpq s SER 5 N -5.97 2.60 0.04 1.46 0.15 -1.26 -5.13 113.70 105.59 2kpq s SER 5 Ca -0.13 -0.47 -0.06 0.00 0.70 0.00 0.00 55.95 55.99 2kpq s SER 5 Cb 0.13 -1.18 -0.05 0.00 -1.71 0.00 0.00 66.02 63.21 2kpq s SER 5 CO 0.78 0.05 0.29 -0.04 1.20 0.00 0.00 173.24 175.53 2kpq s MET 6 N 0.80 3.60 0.17 5.44 -1.94 -1.26 -4.99 119.30 121.12 2kpq s MET 6 Ca -0.10 -0.06 -0.05 0.00 -1.71 0.00 0.00 55.69 53.77 2kpq s MET 6 Cb -0.16 -3.04 0.04 0.00 2.01 0.00 0.00 34.83 33.69 2kpq s MET 6 CO 0.01 0.61 1.45 1.25 -0.01 0.00 0.00 175.02 178.33 2kpq h LEU 7 N 3.76 0.66 -9.04 -0.03 5.85 -2.00 -3.41 115.31 111.10 2kpq h LEU 7 Ca -0.49 -0.39 -0.60 0.00 0.84 0.00 0.00 57.88 57.25 2kpq h LEU 7 Cb 1.19 -0.19 -0.09 0.00 0.37 0.00 0.00 40.66 41.94 2kpq h LEU 7 CO 0.67 1.13 0.42 -0.76 -0.34 0.00 0.00 178.44 179.56 2kpq s LEU 8 N -8.27 4.09 0.31 2.25 1.43 -1.26 -5.04 118.68 112.18 2kpq s LEU 8 Ca -0.08 1.00 0.07 0.00 -1.03 0.00 0.00 54.13 54.09 2kpq s LEU 8 Cb 0.11 -3.14 -0.02 0.00 0.03 0.00 0.00 46.19 43.17 2kpq s LEU 8 CO 0.85 -0.48 0.38 0.20 0.23 0.00 0.00 176.35 177.53 2kpq s ASN 9 N 1.34 5.79 -0.58 2.29 0.02 -1.26 -5.02 114.94 117.52 2kpq s ASN 9 Ca 0.34 -0.24 -0.27 0.00 -1.02 0.00 0.00 52.86 51.67 2kpq s ASN 9 Cb -0.15 -1.27 -0.02 0.00 0.02 0.00 0.00 41.25 39.82 2kpq s ASN 9 CO 0.08 -0.31 1.88 -1.81 0.02 0.00 0.00 177.10 176.95 2kpq s ASP 10 N -4.06 5.29 -0.56 -1.22 1.11 -1.26 -4.88 116.67 111.09 2kpq s ASP 10 Ca 0.41 0.45 -0.22 0.00 0.18 0.00 0.00 52.55 53.37 2kpq s ASP 10 Cb -0.08 -2.53 0.05 0.00 1.07 0.00 0.00 42.92 41.43 2kpq s ASP 10 CO 0.29 -2.34 0.84 -0.69 1.18 0.00 0.00 175.17 174.45 2kpq s VAL 11 N 9.02 4.55 0.40 -1.27 1.01 -1.26 -5.02 120.40 127.82 2kpq s VAL 11 Ca 0.69 -0.12 -0.05 0.00 0.00 0.00 0.00 61.98 62.50 2kpq s VAL 11 Cb -0.14 -4.49 -0.05 0.00 0.00 0.00 0.00 36.38 31.71 2kpq s VAL 11 CO 0.22 -1.08 0.69 -0.54 0.00 0.00 0.00 175.10 174.40 2kpq s LYS 12 N 3.51 3.60 0.00 2.72 -0.14 -1.26 -1.46 119.74 126.71 2kpq s LYS 12 Ca 0.23 0.13 0.00 0.00 -1.36 0.00 0.00 55.97 54.97 2kpq s LYS 12 Cb -0.16 -2.49 0.00 0.00 -1.68 0.00 0.00 37.83 33.51 2kpq s LYS 12 CO 0.15 -0.02 0.00 0.91 -0.76 0.00 0.00 175.35 175.63 2kpq n TRP 13 N -1.68 -3.39 0.34 3.18 8.01 0.38 -4.74 117.44 119.53 2kpq n TRP 13 Ca -0.00 0.00 -0.16 0.00 -1.31 0.00 0.00 57.50 56.02 2kpq n TRP 13 Cb 0.55 0.00 -0.08 0.00 -2.01 0.00 0.00 31.31 29.76 2kpq n TRP 13 CO 0.00 0.00 0.00 1.49 -1.01 0.00 0.00 177.69 178.17 2kpq h GLU 14 N 0.00 -0.83 0.00 -0.99 4.81 -1.96 -3.46 114.58 112.14 2kpq h GLU 14 Ca 0.00 0.06 0.00 0.00 -0.13 0.00 0.00 59.36 59.29 2kpq h GLU 14 Cb 0.00 0.19 0.00 0.00 0.63 0.00 0.00 28.75 29.57 2kpq h GLU 14 CO 0.00 -0.52 0.00 1.17 -0.73 0.00 0.00 179.01 178.93 2kpq n LYS 15 N -5.41 0.00 -3.28 1.92 0.00 -1.26 -5.10 118.16 105.04 2kpq n LYS 15 Ca -0.13 0.00 -0.38 0.00 0.00 0.00 0.00 58.31 57.80 2kpq n LYS 15 Cb 0.37 0.00 -0.06 0.00 0.00 0.00 0.00 35.03 35.34 2kpq n LYS 15 CO 0.00 0.00 0.00 -1.25 0.00 0.00 0.00 177.40 176.15 2kpq s PRO 16 N -2.00 4.34 -0.36 1.64 0.04 -1.26 -3.76 135.00 133.64 2kpq s PRO 16 Ca 0.00 0.50 0.01 0.00 0.04 0.00 0.00 61.00 61.55 2kpq s PRO 16 Cb 0.00 -3.45 0.14 0.00 0.04 0.00 0.00 34.50 31.24 2kpq s PRO 16 CO 0.00 0.12 0.25 0.08 0.04 0.00 0.00 177.00 177.49 2kpq s VAL 17 N 0.72 0.08 -0.53 -0.36 1.01 -0.83 -4.91 120.40 115.58 2kpq s VAL 17 Ca 0.27 -1.68 -0.24 0.00 0.00 0.00 0.00 61.98 60.34 2kpq s VAL 17 Cb -0.15 -1.05 0.04 0.00 0.00 0.00 0.00 36.38 35.21 2kpq s VAL 17 CO 0.11 -0.95 0.91 -0.89 0.00 0.00 0.00 175.10 174.28 2kpq s THR 18 N 1.04 4.44 -0.36 3.92 2.01 -1.26 -1.28 115.64 124.15 2kpq s THR 18 Ca 0.19 0.31 -0.03 0.00 0.31 0.00 0.00 61.69 62.47 2kpq s THR 18 Cb -0.20 -4.50 0.08 0.00 0.01 0.00 0.00 72.50 67.90 2kpq s THR 18 CO -0.01 -1.03 0.13 -0.63 -0.69 0.00 0.00 174.62 172.38 2kpq s ILE 19 N 3.80 3.28 -0.71 1.82 -1.09 -0.21 -4.42 121.20 123.67 2kpq s ILE 19 Ca 0.30 -1.70 -0.27 0.00 -2.23 0.00 0.00 60.65 56.75 2kpq s ILE 19 Cb -0.13 -3.08 0.03 0.00 -1.58 0.00 0.00 42.46 37.71 2kpq s ILE 19 CO 0.20 -0.43 1.23 -0.44 -1.23 0.00 0.00 174.94 174.27 2kpq s SER 20 N 1.59 6.21 0.41 3.58 0.01 -1.25 -0.28 113.70 123.97 2kpq s SER 20 Ca 0.02 -0.41 -0.24 0.00 1.31 0.00 0.00 55.95 56.63 2kpq s SER 20 Cb -0.21 -2.54 -0.08 0.00 0.21 0.00 0.00 66.02 63.39 2kpq s SER 20 CO -0.02 -1.74 1.14 -0.76 0.41 0.00 0.00 173.24 172.27 2kpq s LEU 21 N 5.44 4.14 0.57 2.44 1.43 0.17 -4.59 118.68 128.29 2kpq s LEU 21 Ca 0.35 2.26 0.38 0.00 -1.03 0.00 0.00 54.13 56.09 2kpq s LEU 21 Cb -0.09 -4.11 2.07 0.00 0.03 0.00 0.00 46.19 44.10 2kpq s LEU 21 CO 0.16 -0.68 2.17 -0.61 0.23 0.00 0.00 176.35 177.62 2kpq h GLN 22 N 2.48 0.00 0.00 1.70 4.15 -1.93 0.78 115.11 122.29 2kpq h GLN 22 Ca -0.49 0.00 0.00 0.00 0.77 0.00 0.00 58.65 58.93 2kpq h GLN 22 Cb 1.23 0.00 0.00 0.00 0.21 0.00 0.00 27.48 28.92 2kpq h GLN 22 CO 0.62 0.00 0.00 0.09 -1.93 0.00 0.00 178.83 177.61 2kpq n ASN 23 N -2.84 0.39 -0.20 -0.69 3.02 -1.26 -4.85 115.26 108.84 2kpq n ASN 23 Ca -0.03 0.62 0.00 0.00 -0.03 0.00 0.00 54.58 55.14 2kpq n ASN 23 Cb 0.06 -0.69 0.00 0.00 -0.61 0.00 0.00 39.78 38.54 2kpq n ASN 23 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 2kpq n GLY 24 N -0.39 0.78 3.02 7.41 0.00 0.25 -5.10 105.19 111.16 2kpq n GLY 24 Ca 0.02 -0.17 -0.04 0.00 0.00 0.00 0.00 46.02 45.83 2kpq n GLY 24 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2kpq s ALA 25 N -1.97 -1.51 -0.82 4.61 0.00 -1.14 -4.98 121.76 115.94 2kpq s ALA 25 Ca 0.00 1.28 -0.26 0.00 0.00 0.00 0.00 51.96 52.98 2kpq s ALA 25 Cb 0.00 -1.84 0.02 0.00 0.00 0.00 0.00 23.12 21.31 2kpq s ALA 25 CO 0.00 -1.26 1.46 -2.14 0.00 0.00 0.00 175.76 173.82 2kpq s PRO 26 N 2.66 3.18 -0.29 0.00 0.02 -1.26 -0.66 135.00 138.66 2kpq s PRO 26 Ca 0.15 -0.39 -0.26 0.00 0.02 0.00 0.00 61.00 60.52 2kpq s PRO 26 Cb -0.15 -4.62 0.01 0.00 0.02 0.00 0.00 34.50 29.75 2kpq s PRO 26 CO -0.18 -2.35 0.91 1.03 -0.33 0.00 0.00 177.00 176.08 2kpq s ARG 27 N 5.80 4.07 -0.48 5.54 0.52 0.62 -4.77 118.95 130.24 2kpq s ARG 27 Ca 0.45 0.88 -0.17 0.00 -0.52 0.00 0.00 55.73 56.37 2kpq s ARG 27 Cb -0.06 -3.70 0.06 0.00 0.52 0.00 0.00 34.95 31.77 2kpq s ARG 27 CO 0.07 -0.70 0.49 0.42 0.02 0.00 0.00 175.30 175.60 2kpq s ILE 28 N 3.16 5.08 0.26 1.52 1.01 -1.25 -1.04 121.20 129.94 2kpq s ILE 28 Ca 0.38 -0.77 -0.20 0.00 0.00 0.00 0.00 60.65 60.06 2kpq s ILE 28 Cb -0.14 -4.19 -0.09 0.00 0.01 0.00 0.00 42.46 38.06 2kpq s ILE 28 CO 0.11 -0.65 0.77 -0.36 0.00 0.00 0.00 174.94 174.81 2kpq s PHE 29 N 2.08 3.60 -0.20 3.97 0.08 -0.41 -4.75 117.98 122.35 2kpq s PHE 29 Ca 0.09 1.43 0.02 0.00 0.12 0.00 0.00 56.93 58.59 2kpq s PHE 29 Cb -0.22 -2.66 -0.01 0.00 -0.57 0.00 0.00 43.02 39.57 2kpq s PHE 29 CO 0.09 0.26 0.31 0.27 -0.10 0.00 0.00 175.22 176.05 2kpq n ASN 30 N 0.47 0.59 -4.15 1.36 0.23 -1.25 -1.96 115.26 110.55 2kpq n ASN 30 Ca -0.00 -0.79 -0.12 0.00 -0.53 0.00 0.00 54.58 53.13 2kpq n ASN 30 Cb 0.51 0.57 -0.10 0.00 -2.08 0.00 0.00 39.78 38.67 2kpq n ASN 30 CO 0.00 0.00 0.00 -0.83 -0.93 0.00 0.00 177.26 175.50 2kpq s GLY 31 N -0.78 0.74 0.23 4.83 0.00 -1.26 -0.47 107.32 110.61 2kpq s GLY 31 Ca 0.02 -1.21 0.06 0.00 0.00 0.00 0.00 44.72 43.58 2kpq s GLY 31 CO 0.07 -1.30 1.54 -2.08 0.00 0.00 0.00 173.10 171.33 2kpq h VAL 32 N 3.36 1.42 -0.35 1.40 2.07 -1.54 -3.08 116.25 119.51 2kpq h VAL 32 Ca -0.36 -2.11 -0.10 0.00 0.82 0.00 0.00 66.70 64.95 2kpq h VAL 32 Cb 1.18 2.10 -0.02 0.00 -1.52 0.00 0.00 31.29 33.04 2kpq h VAL 32 CO 0.58 0.62 -0.19 0.22 0.02 0.00 0.00 177.57 178.82 2kpq h TYR 33 N 0.13 0.75 -0.78 1.57 3.20 -1.90 -2.22 116.97 117.71 2kpq h TYR 33 Ca -0.01 -0.15 -0.03 0.00 3.14 0.00 0.00 58.73 61.68 2kpq h TYR 33 Cb 1.16 -0.18 -0.04 0.00 1.54 0.00 0.00 36.73 39.21 2kpq h TYR 33 CO 0.02 0.81 0.38 0.93 -1.64 0.00 0.00 178.16 178.66 2kpq h GLU 34 N 0.59 1.12 -0.42 1.82 3.07 -1.91 -1.02 114.58 117.83 2kpq h GLU 34 Ca 0.09 -0.16 -0.06 0.00 -0.50 0.00 0.00 59.36 58.73 2kpq h GLU 34 Cb 0.66 -0.20 -0.02 0.00 -0.84 0.00 0.00 28.75 28.35 2kpq h GLU 34 CO 0.05 0.86 0.02 0.00 -1.40 0.00 0.00 179.01 178.54 2kpq h ALA 35 N 1.20 0.56 -0.51 3.43 0.00 -1.47 0.81 119.26 123.29 2kpq h ALA 35 Ca 0.27 -0.25 -0.01 0.00 0.00 0.00 0.00 54.91 54.92 2kpq h ALA 35 Cb 0.10 -0.16 -0.02 0.00 0.00 0.00 0.00 17.79 17.71 2kpq h ALA 35 CO -0.04 0.32 0.27 0.35 0.00 0.00 0.00 179.25 180.15 2kpq h PHE 36 N 0.57 0.71 -0.45 0.00 3.57 -1.17 -1.72 116.94 118.45 2kpq h PHE 36 Ca 0.12 -0.02 -0.11 0.00 3.53 0.00 0.00 57.97 61.49 2kpq h PHE 36 Cb 0.45 -0.23 -0.01 0.00 2.79 0.00 0.00 35.95 38.95 2kpq h PHE 36 CO 0.03 0.54 -0.15 0.22 -2.23 0.00 0.00 178.31 176.73 2kpq h ASP 37 N 0.68 0.90 -1.00 0.41 3.58 -1.05 -2.97 116.42 116.97 2kpq h ASP 37 Ca 0.18 -0.38 0.05 0.00 0.42 0.00 0.00 57.03 57.30 2kpq h ASP 37 Cb 0.08 -0.25 -0.06 0.00 1.72 0.00 0.00 39.33 40.82 2kpq h ASP 37 CO -0.03 1.08 0.65 0.15 -2.88 0.00 0.00 179.24 178.21 2kpq h PHE 38 N 0.72 1.21 0.00 0.28 3.57 -0.61 -2.32 116.94 119.80 2kpq h PHE 38 Ca 0.11 0.03 -0.01 0.00 3.53 0.00 0.00 57.97 61.63 2kpq h PHE 38 Cb 0.70 -0.40 -0.00 0.00 2.79 0.00 0.00 35.95 39.04 2kpq h PHE 38 CO 0.05 0.67 -0.02 -0.07 -2.23 0.00 0.00 178.31 176.71 2kpq h LEU 39 N 1.23 0.00 -0.24 0.59 3.38 -1.15 0.12 115.31 119.23 2kpq h LEU 39 Ca 0.41 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.38 2kpq h LEU 39 Cb 0.06 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.81 2kpq h LEU 39 CO -0.14 0.02 -0.50 0.00 0.09 0.00 0.00 178.44 177.92 2kpq n GLN 40 N -4.17 0.37 0.00 1.13 6.02 -0.89 -4.37 117.38 115.46 2kpq n GLN 40 Ca -0.03 -0.24 0.00 0.00 -0.01 0.00 0.00 57.00 56.72 2kpq n GLN 40 Cb 0.11 -1.49 0.00 0.00 1.02 0.00 0.00 30.24 29.87 2kpq n GLN 40 CO 0.00 0.00 0.00 0.72 -1.01 0.00 0.00 177.06 176.77 2kpq n HIS 41 N -1.10 0.00 -1.84 1.08 8.25 0.34 -4.89 115.22 117.06 2kpq n HIS 41 Ca 0.08 0.00 -0.19 0.00 -0.26 0.00 0.00 57.72 57.35 2kpq n HIS 41 Cb 0.35 0.00 0.07 0.00 1.12 0.00 0.00 29.99 31.53 2kpq n HIS 41 CO 0.00 0.00 0.00 0.39 0.64 0.00 0.00 176.34 177.37 2kpq n GLU 42 N -0.78 3.06 -1.93 -0.41 1.02 -0.84 -4.98 120.64 115.77 2kpq n GLU 42 Ca 0.00 -3.87 -0.43 0.00 -0.02 0.00 0.00 57.16 52.85 2kpq n GLU 42 Cb 0.00 -2.14 -0.03 0.00 -0.02 0.00 0.00 31.44 29.25 2kpq n GLU 42 CO 0.00 0.00 0.00 -0.46 1.18 0.00 0.00 177.13 177.85 2kpq s TRP 43 N -3.54 1.72 -0.14 -0.32 -0.11 -1.23 -4.86 118.94 110.46 2kpq s TRP 43 Ca 0.50 0.56 0.01 0.00 1.22 0.00 0.00 56.10 58.39 2kpq s TRP 43 Cb 0.41 -4.08 0.18 0.00 -1.50 0.00 0.00 33.47 28.49 2kpq s TRP 43 CO 0.01 -3.23 1.24 -0.35 -4.62 0.00 0.00 176.95 170.00 2kpq n PRO 44 N 8.36 1.36 -2.41 5.86 -0.04 -1.26 -4.82 135.00 142.05 2kpq n PRO 44 Ca 0.23 -0.82 -0.05 0.00 -0.04 0.00 0.00 63.50 62.82 2kpq n PRO 44 Cb 0.46 -1.33 0.01 0.00 -0.04 0.00 0.00 33.50 32.60 2kpq n PRO 44 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 2kpq n ALA 45 N 0.05 -0.74 -1.96 0.55 0.00 -1.26 -4.98 120.51 112.18 2kpq n ALA 45 Ca 0.16 -0.64 0.00 0.00 0.00 0.00 0.00 53.44 52.96 2kpq n ALA 45 Cb 0.81 0.51 0.00 0.00 0.00 0.00 0.00 19.45 20.78 2kpq n ALA 45 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.50 178.04 2kpq n ARG 46 N -0.26 0.87 0.00 0.00 1.74 -1.26 -5.01 116.66 112.74 2kpq n ARG 46 Ca -0.03 0.00 0.00 0.00 -0.77 0.00 0.00 57.85 57.05 2kpq n ARG 46 Cb 0.29 0.00 0.00 0.00 -1.02 0.00 0.00 32.46 31.73 2kpq n ARG 46 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 2kpq n GLY 47 N 5.00 0.28 5.29 -0.13 0.00 -1.26 -4.76 105.19 109.60 2kpq n GLY 47 Ca 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 46.02 46.01 2kpq n GLY 47 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 2kpq n ASP 48 N 0.00 0.00 -0.00 1.61 -0.08 -1.26 -0.70 116.55 116.12 2kpq n ASP 48 Ca 0.00 0.00 -0.09 0.00 -1.51 0.00 0.00 54.79 53.19 2kpq n ASP 48 Cb 0.00 0.00 -0.14 0.00 2.34 0.00 0.00 41.12 43.32 2kpq n ASP 48 CO 0.00 0.00 0.00 0.03 0.12 0.00 0.00 177.20 177.35 2kpq h ARG 49 N 0.00 0.01 0.00 -0.67 3.08 -1.98 -0.87 114.38 113.96 2kpq h ARG 49 Ca 0.00 -0.02 -0.12 0.00 0.07 0.00 0.00 59.98 59.91 2kpq h ARG 49 Cb 0.00 0.01 -0.02 0.00 0.08 0.00 0.00 29.97 30.04 2kpq h ARG 49 CO 0.00 0.64 -0.55 0.00 -1.07 0.00 0.00 179.97 178.98 2kpq h ALA 50 N 0.96 1.00 -0.25 0.04 0.00 -1.32 0.71 119.26 120.41 2kpq h ALA 50 Ca -0.23 -0.50 -0.17 0.00 0.00 0.00 0.00 54.91 54.01 2kpq h ALA 50 Cb 1.96 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 19.67 2kpq h ALA 50 CO 0.09 0.69 -0.51 1.25 0.00 0.00 0.00 179.25 180.77 2kpq h HIS 51 N 0.00 0.99 -0.89 0.00 -0.00 -1.53 -2.44 115.15 111.29 2kpq h HIS 51 Ca -0.01 -0.36 -0.01 0.00 -0.00 0.00 0.00 60.37 59.99 2kpq h HIS 51 Cb 1.03 -0.18 -0.04 0.00 -0.00 0.00 0.00 27.41 28.22 2kpq h HIS 51 CO 0.00 1.17 0.51 1.49 -0.00 0.00 0.00 177.93 181.10 2kpq h GLU 52 N 0.53 1.22 -0.35 5.26 4.57 -0.91 -0.12 114.58 124.78 2kpq h GLU 52 Ca 0.01 -0.12 0.06 0.00 -1.18 0.00 0.00 59.36 58.13 2kpq h GLU 52 Cb 1.12 -0.25 -0.06 0.00 -0.16 0.00 0.00 28.75 29.40 2kpq h GLU 52 CO 0.11 0.87 -0.01 0.37 -1.18 0.00 0.00 179.01 179.17 2kpq h GLN 53 N 1.23 0.08 -0.52 1.92 4.15 -0.72 0.45 115.11 121.70 2kpq h GLN 53 Ca 0.31 -0.01 -0.04 0.00 0.77 0.00 0.00 58.65 59.69 2kpq h GLN 53 Cb -0.02 -0.02 -0.02 0.00 0.21 0.00 0.00 27.48 27.63 2kpq h GLN 53 CO -0.06 0.06 0.16 0.00 -1.93 0.00 0.00 178.83 177.06 2kpq h ALA 54 N 1.31 0.69 -0.71 3.38 0.00 -1.03 -0.63 119.26 122.27 2kpq h ALA 54 Ca 0.17 -0.19 0.00 0.00 0.00 0.00 0.00 54.91 54.89 2kpq h ALA 54 Cb 0.24 -0.20 -0.03 0.00 0.00 0.00 0.00 17.79 17.79 2kpq h ALA 54 CO -0.29 0.35 0.46 -0.07 0.00 0.00 0.00 179.25 179.69 2kpq h LEU 55 N 0.72 0.82 -0.62 0.00 3.38 -0.44 -2.34 115.31 116.84 2kpq h LEU 55 Ca 0.17 -0.03 -0.10 0.00 0.09 0.00 0.00 57.88 58.00 2kpq h LEU 55 Cb 0.28 -0.21 -0.02 0.00 0.09 0.00 0.00 40.66 40.81 2kpq h LEU 55 CO -0.00 0.61 -0.02 -0.09 0.09 0.00 0.00 178.44 179.02 2kpq h ARG 56 N 0.96 1.06 0.01 1.13 2.43 0.21 0.10 114.38 120.28 2kpq h ARG 56 Ca 0.26 -0.35 0.02 0.00 -0.81 0.00 0.00 59.98 59.10 2kpq h ARG 56 Cb -0.09 -0.09 -0.03 0.00 -0.42 0.00 0.00 29.97 29.34 2kpq h ARG 56 CO -0.05 1.05 -0.16 -0.07 -1.51 0.00 0.00 179.97 179.23 2kpq h LEU 57 N 0.96 -0.46 -0.77 3.80 3.38 -0.86 0.33 115.31 121.69 2kpq h LEU 57 Ca 0.17 0.07 -0.06 0.00 0.09 0.00 0.00 57.88 58.15 2kpq h LEU 57 Cb 0.59 0.19 -0.03 0.00 0.09 0.00 0.00 40.66 41.50 2kpq h LEU 57 CO 0.03 -0.22 0.26 0.00 0.09 0.00 0.00 178.44 178.61 2kpq h ARG 59 N 1.14 -0.13 -0.11 0.00 2.43 -0.37 -1.68 114.38 115.66 2kpq h ARG 59 Ca 0.25 0.01 -0.08 0.00 -0.81 0.00 0.00 59.98 59.34 2kpq h ARG 59 Cb 0.28 0.03 -0.01 0.00 -0.42 0.00 0.00 29.97 29.85 2kpq h ARG 59 CO -0.01 0.08 -0.31 0.00 -1.51 0.00 0.00 179.97 178.21 2kpq h ALA 60 N 0.57 1.27 -0.49 2.80 0.00 -0.27 -0.72 119.26 122.43 2kpq h ALA 60 Ca -0.01 -0.34 -0.09 0.00 0.00 0.00 0.00 54.91 54.48 2kpq h ALA 60 Cb 0.26 -0.09 -0.02 0.00 0.00 0.00 0.00 17.79 17.95 2kpq h ALA 60 CO 0.02 0.50 -0.03 0.77 0.00 0.00 0.00 179.25 180.51 2kpq h SER 61 N 0.19 0.87 0.51 0.00 0.02 -1.12 0.22 113.55 114.25 2kpq h SER 61 Ca 0.03 -0.32 -0.05 0.00 -0.84 0.00 0.00 61.79 60.61 2kpq h SER 61 Cb 0.65 -0.23 -0.01 0.00 0.14 0.00 0.00 62.40 62.95 2kpq h SER 61 CO 0.05 0.98 -0.23 -0.07 -1.14 0.00 0.00 176.83 176.42 2kpq h LEU 62 N 0.74 0.00 0.00 5.07 3.38 -0.82 -0.47 115.31 123.21 2kpq h LEU 62 Ca 0.13 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.10 2kpq h LEU 62 Cb 0.55 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.30 2kpq h LEU 62 CO 0.03 0.23 0.00 0.23 0.09 0.00 0.00 178.44 179.02 2kpq n MET 63 N -3.72 0.14 -0.91 1.13 2.81 -0.32 -4.20 117.12 112.05 2kpq n MET 63 Ca -0.01 0.03 0.00 0.00 -1.81 0.00 0.00 57.70 55.90 2kpq n MET 63 Cb 0.34 -1.50 0.00 0.00 -0.71 0.00 0.00 33.22 31.35 2kpq n MET 63 CO 0.00 0.00 0.00 0.41 1.51 0.00 0.00 175.97 177.89 2kpq n GLY 64 N 1.25 0.49 0.10 3.03 0.00 -0.18 -4.96 105.19 104.92 2kpq n GLY 64 Ca 0.09 -0.90 -0.18 0.00 0.00 0.00 0.00 46.02 45.02 2kpq n GLY 64 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 2kpq n ASP 65 N 1.67 1.88 -4.73 1.61 2.03 0.69 -4.90 116.55 114.80 2kpq n ASP 65 Ca 0.00 0.44 -0.40 0.00 0.52 0.00 0.00 54.79 55.35 2kpq n ASP 65 Cb 0.04 -0.89 -0.05 0.00 -0.72 0.00 0.00 41.12 39.50 2kpq n ASP 65 CO 0.00 0.00 0.00 -0.69 -1.92 0.00 0.00 177.20 174.59 2kpq s VAL 66 N -2.43 4.80 -0.32 5.18 1.01 -1.15 -4.94 120.40 122.54 2kpq s VAL 66 Ca -0.28 1.68 0.01 0.00 0.00 0.00 0.00 61.98 63.39 2kpq s VAL 66 Cb 0.07 -4.14 0.08 0.00 0.00 0.00 0.00 36.38 32.39 2kpq s VAL 66 CO 0.47 0.31 0.97 0.00 0.00 0.00 0.00 175.10 176.84 2kpq n ALA 67 N 3.14 2.80 0.00 5.51 0.00 -1.26 -4.46 120.51 126.25 2kpq n ALA 67 Ca -0.01 -0.31 0.00 0.00 0.00 0.00 0.00 53.44 53.13 2kpq n ALA 67 Cb 0.50 -1.04 0.00 0.00 0.00 0.00 0.00 19.45 18.91 2kpq n ALA 67 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 2kpq n GLY 68 N 0.23 1.69 0.18 0.00 0.00 -1.26 -4.64 105.19 101.39 2kpq n GLY 68 Ca 0.06 -0.10 -0.13 0.00 0.00 0.00 0.00 46.02 45.85 2kpq n GLY 68 CO 0.00 0.00 0.00 0.83 0.00 0.00 0.00 173.32 174.15 2kpq h GLU 69 N 0.00 -0.30 -0.78 1.61 5.08 -2.01 -1.99 114.58 116.20 2kpq h GLU 69 Ca 0.00 0.02 0.11 0.00 -1.00 0.00 0.00 59.36 58.49 2kpq h GLU 69 Cb 0.00 0.07 -0.05 0.00 0.50 0.00 0.00 28.75 29.26 2kpq h GLU 69 CO 0.00 -0.20 0.51 0.82 -1.00 0.00 0.00 179.01 179.14 2kpq h ILE 70 N -0.31 0.90 -0.38 3.13 2.04 -1.96 -0.88 117.51 120.06 2kpq h ILE 70 Ca 0.00 -0.22 -0.09 0.00 1.00 0.00 0.00 64.86 65.55 2kpq h ILE 70 Cb 0.29 0.21 -0.02 0.00 -0.74 0.00 0.00 36.82 36.56 2kpq h ILE 70 CO -0.03 0.12 -0.14 0.00 0.00 0.00 0.00 178.15 178.09 2kpq h ALA 71 N 1.62 1.05 0.34 1.87 0.00 -1.74 -2.67 119.26 119.73 2kpq h ALA 71 Ca 0.37 -0.32 -0.02 0.00 0.00 0.00 0.00 54.91 54.94 2kpq h ALA 71 Cb 0.56 -0.16 0.00 0.00 0.00 0.00 0.00 17.79 18.20 2kpq h ALA 71 CO -0.14 0.58 -0.16 0.00 0.00 0.00 0.00 179.25 179.53 2kpq h ARG 72 N 0.62 -0.43 -0.40 0.00 3.08 -0.57 -0.66 114.38 116.02 2kpq h ARG 72 Ca 0.10 0.03 0.05 0.00 0.07 0.00 0.00 59.98 60.23 2kpq h ARG 72 Cb 0.59 0.10 -0.04 0.00 0.08 0.00 0.00 29.97 30.70 2kpq h ARG 72 CO 0.04 -0.15 0.14 1.15 -1.07 0.00 0.00 179.97 180.08 2kpq h THR 73 N -0.70 0.88 -0.02 2.04 2.02 -1.47 -0.54 112.91 115.12 2kpq h THR 73 Ca -0.05 -0.10 -0.14 0.00 0.77 0.00 0.00 66.41 66.90 2kpq h THR 73 Cb 0.48 0.55 -0.02 0.00 -1.74 0.00 0.00 68.15 67.43 2kpq h THR 73 CO 0.08 0.05 -0.62 0.00 0.37 0.00 0.00 175.52 175.40 2kpq h ALA 74 N 1.26 0.94 -0.43 6.16 0.00 -1.51 -1.89 119.26 123.79 2kpq h ALA 74 Ca 0.18 -0.56 -0.06 0.00 0.00 0.00 0.00 54.91 54.48 2kpq h ALA 74 Cb 0.17 -0.09 -0.02 0.00 0.00 0.00 0.00 17.79 17.85 2kpq h ALA 74 CO -0.19 0.76 0.05 0.35 0.00 0.00 0.00 179.25 180.21 2kpq h PHE 75 N 0.06 0.79 0.00 0.00 3.57 -0.41 -0.68 116.94 120.27 2kpq h PHE 75 Ca -0.01 -0.12 -0.07 0.00 3.53 0.00 0.00 57.97 61.30 2kpq h PHE 75 Cb 1.10 -0.21 -0.01 0.00 2.79 0.00 0.00 35.95 39.62 2kpq h PHE 75 CO 0.01 0.76 -0.33 0.28 -2.23 0.00 0.00 178.31 176.80 2kpq h VAL 76 N 0.59 1.21 -0.29 1.41 2.07 -0.98 -0.24 116.25 120.01 2kpq h VAL 76 Ca 0.13 -1.16 -0.14 0.00 0.82 0.00 0.00 66.70 66.35 2kpq h VAL 76 Cb 0.42 1.63 -0.01 0.00 -1.52 0.00 0.00 31.29 31.81 2kpq h VAL 76 CO 0.01 0.33 -0.39 0.00 0.02 0.00 0.00 177.57 177.54 2kpq h ALA 77 N 1.67 0.78 0.00 1.67 0.00 -0.83 -2.89 119.26 119.65 2kpq h ALA 77 Ca -0.00 -0.44 -0.14 0.00 0.00 0.00 0.00 54.91 54.32 2kpq h ALA 77 Cb 0.60 -0.11 -0.02 0.00 0.00 0.00 0.00 17.79 18.26 2kpq h ALA 77 CO 0.04 0.65 -0.68 0.00 0.00 0.00 0.00 179.25 179.27 2kpq h ALA 78 N 1.01 0.84 0.00 0.00 0.00 -0.61 -3.07 119.26 117.43 2kpq h ALA 78 Ca 0.05 -0.62 0.00 0.00 0.00 0.00 0.00 54.91 54.34 2kpq h ALA 78 Cb 0.91 -0.11 0.00 0.00 0.00 0.00 0.00 17.79 18.60 2kpq h ALA 78 CO 0.08 0.85 0.00 0.43 0.00 0.00 0.00 179.25 180.61 2kpq n SER 79 N -3.68 0.00 0.11 0.00 7.64 -0.15 -2.71 113.62 114.84 2kpq n SER 79 Ca -0.01 -0.25 0.01 0.00 1.01 0.00 0.00 58.87 59.63 2kpq n SER 79 Cb 0.68 -0.14 0.34 0.00 -1.01 0.00 0.00 64.21 64.07 2kpq n SER 79 CO 0.00 0.00 0.00 0.03 -3.01 0.00 0.00 175.04 172.06 2kpq h ARG 80 N 0.00 0.24 -0.01 1.43 3.08 -1.52 -1.27 114.38 116.32 2kpq h ARG 80 Ca 0.00 -0.07 -0.10 0.00 0.07 0.00 0.00 59.98 59.88 2kpq h ARG 80 Cb 0.08 -0.02 -0.01 0.00 0.08 0.00 0.00 29.97 30.09 2kpq h ARG 80 CO 0.00 0.45 -0.45 1.96 -1.07 0.00 0.00 179.97 180.86 2kpq h GLN 81 N 0.22 0.03 0.00 0.04 4.20 -1.76 -1.87 115.11 115.96 2kpq h GLN 81 Ca 0.04 -0.01 0.00 0.00 0.06 0.00 0.00 58.65 58.74 2kpq h GLN 81 Cb 0.50 -0.00 0.00 0.00 0.30 0.00 0.00 27.48 28.28 2kpq h GLN 81 CO 0.03 0.47 -0.30 0.00 -0.67 0.00 0.00 178.83 178.37 2kpq h ALA 82 N 1.53 0.83 -0.44 3.87 0.00 -1.63 -3.45 119.26 119.97 2kpq h ALA 82 Ca -0.00 0.00 -0.19 0.00 0.00 0.00 0.00 54.91 54.72 2kpq h ALA 82 Cb 0.80 0.00 -0.08 0.00 0.00 0.00 0.00 17.79 18.51 2kpq h ALA 82 CO 0.06 0.00 -0.17 0.72 0.00 0.00 0.00 179.25 179.86 2kpq n HIS 83 N -2.64 0.00 -0.17 0.00 8.25 -0.53 -4.87 115.22 115.26 2kpq n HIS 83 Ca 0.03 0.00 -0.08 0.00 -0.26 0.00 0.00 57.72 57.41 2kpq n HIS 83 Cb 0.49 -2.09 0.04 0.00 1.12 0.00 0.00 29.99 29.55 2kpq n HIS 83 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 2kpq s LEU 85 N -1.01 4.07 -0.01 0.00 1.43 -1.26 -3.94 118.68 117.95 2kpq s LEU 85 Ca 0.17 1.74 0.01 0.00 -1.03 0.00 0.00 54.13 55.03 2kpq s LEU 85 Cb 0.14 -3.53 0.00 0.00 0.03 0.00 0.00 46.19 42.83 2kpq s LEU 85 CO 0.01 -1.04 -0.04 -0.04 0.23 0.00 0.00 176.35 175.48 2kpq s MET 86 N 4.18 0.35 -0.14 1.70 -1.94 -1.26 -4.99 119.30 117.20 2kpq s MET 86 Ca 0.66 -0.12 -0.15 0.00 -1.71 0.00 0.00 55.69 54.38 2kpq s MET 86 Cb -0.25 -0.37 -0.05 0.00 2.01 0.00 0.00 34.83 36.18 2kpq s MET 86 CO 0.25 0.05 0.34 -1.21 -0.01 0.00 0.00 175.02 174.44 2kpq s GLU 87 N 0.09 4.25 1.18 2.03 2.02 -1.26 -4.87 118.70 122.13 2kpq s GLU 87 Ca -0.01 0.18 -0.15 0.00 0.02 0.00 0.00 54.97 55.02 2kpq s GLU 87 Cb -0.04 -3.41 0.28 0.00 0.10 0.00 0.00 34.13 31.05 2kpq s GLU 87 CO -0.00 0.25 1.04 -0.51 0.02 0.00 0.00 175.26 176.06 2kpq s ASP 88 N 0.41 1.02 -0.08 -0.19 1.01 -1.26 -4.89 116.67 112.69 2kpq s ASP 88 Ca 0.19 1.15 0.05 0.00 0.71 0.00 0.00 52.55 54.66 2kpq s ASP 88 Cb -0.14 -1.77 0.31 0.00 1.01 0.00 0.00 42.92 42.33 2kpq s ASP 88 CO 0.06 -4.12 0.99 1.17 0.21 0.00 0.00 175.17 173.47 2kpq n LYS 89 N -4.83 2.41 0.08 8.23 4.81 -1.26 -3.69 118.16 123.92 2kpq n LYS 89 Ca 0.06 -1.17 -0.08 0.00 -0.87 0.00 0.00 58.31 56.25 2kpq n LYS 89 Cb 0.57 -1.75 0.01 0.00 0.02 0.00 0.00 35.03 33.88 2kpq n LYS 89 CO 0.00 0.00 0.00 0.00 1.17 0.00 0.00 177.40 178.57 2kpq h ALA 90 N 2.81 0.57 -3.00 3.14 0.00 -2.02 -3.47 119.26 117.29 2kpq h ALA 90 Ca 0.00 -0.70 0.00 0.00 0.00 0.00 0.00 54.91 54.21 2kpq h ALA 90 Cb 1.01 -0.08 0.00 0.00 0.00 0.00 0.00 17.79 18.72 2kpq h ALA 90 CO 0.17 0.89 0.00 0.39 0.00 0.00 0.00 179.25 180.70 2kpq n GLU 91 N -3.69 1.94 -2.05 0.00 1.02 -1.24 -5.09 120.64 111.53 2kpq n GLU 91 Ca -0.03 0.00 -0.01 0.00 -0.02 0.00 0.00 57.16 57.10 2kpq n GLU 91 Cb 0.78 0.00 -0.01 0.00 -0.02 0.00 0.00 31.44 32.19 2kpq n GLU 91 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 2kpq n ALA 92 N -3.00 -3.27 0.09 0.62 0.00 -1.26 -4.96 120.51 108.73 2kpq n ALA 92 Ca 0.00 0.53 -0.16 0.00 0.00 0.00 0.00 53.44 53.81 2kpq n ALA 92 Cb 0.00 -1.05 -0.10 0.00 0.00 0.00 0.00 19.45 18.30 2kpq n ALA 92 CO 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 177.50 176.50 2kpq h PRO 93 N 1.58 0.41 -4.93 0.00 0.13 -1.96 -3.46 132.00 123.77 2kpq h PRO 93 Ca -0.09 -0.54 -0.33 0.00 -0.87 0.00 0.00 66.00 64.17 2kpq h PRO 93 Cb 0.20 0.18 -0.20 0.00 0.13 0.00 0.00 31.00 31.31 2kpq h PRO 93 CO 0.03 1.21 -0.75 -0.80 -0.23 0.00 0.00 178.00 177.46 2kpq s ASN 94 N -7.19 1.29 0.46 1.44 0.01 -1.26 -5.01 114.94 104.68 2kpq s ASN 94 Ca -0.06 -0.65 0.31 0.00 -0.71 0.00 0.00 52.86 51.74 2kpq s ASN 94 Cb 0.07 0.00 1.32 0.00 0.41 0.00 0.00 41.25 43.05 2kpq s ASN 94 CO 0.89 -0.18 1.92 0.74 -1.51 0.00 0.00 177.10 178.95 2kpq h THR 95 N 4.14 0.00 0.00 1.60 2.02 -2.02 -1.05 112.91 117.60 2kpq h THR 95 Ca -0.38 -0.37 -0.03 0.00 0.77 0.00 0.00 66.41 66.40 2kpq h THR 95 Cb 1.19 1.27 -0.00 0.00 -1.74 0.00 0.00 68.15 68.87 2kpq h THR 95 CO 0.44 0.00 -0.15 0.40 0.37 0.00 0.00 175.52 176.59 2kpq h ILE 96 N 0.00 0.47 -1.29 3.11 2.04 -2.01 -3.44 117.51 116.40 2kpq h ILE 96 Ca 0.00 -0.76 -0.48 0.00 1.00 0.00 0.00 64.86 64.62 2kpq h ILE 96 Cb 0.41 1.53 -0.01 0.00 -0.74 0.00 0.00 36.82 38.01 2kpq h ILE 96 CO 0.00 0.14 -0.30 0.00 0.00 0.00 0.00 178.15 177.99 2kpq s ALA 97 N -3.90 4.31 0.34 1.87 0.00 -0.40 -5.14 121.76 118.84 2kpq s ALA 97 Ca -0.01 -1.80 -0.07 0.00 0.00 0.00 0.00 51.96 50.08 2kpq s ALA 97 Cb 0.11 -1.20 0.01 0.00 0.00 0.00 0.00 23.12 22.05 2kpq s ALA 97 CO 0.59 -0.35 0.55 -1.12 0.00 0.00 0.00 175.76 175.43 2kpq s SER 98 N -4.28 0.52 0.46 0.00 0.01 -1.26 -4.83 113.70 104.32 2kpq s SER 98 Ca 0.50 -1.31 0.21 0.00 1.31 0.00 0.00 55.95 56.67 2kpq s SER 98 Cb -0.05 0.70 1.10 0.00 0.21 0.00 0.00 66.02 67.97 2kpq s SER 98 CO 0.30 -1.36 1.95 1.23 0.41 0.00 0.00 173.24 175.76 2kpq h GLY 99 N 2.11 0.00 -1.03 3.44 0.00 -1.99 -3.47 103.07 102.12 2kpq h GLY 99 Ca -0.29 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.04 2kpq h GLY 99 CO 0.38 0.00 0.00 -1.26 0.00 0.00 0.00 176.54 175.66