#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 2.85 0.19 2.12 2.02 -1.26 -4.96 118.70 119.66 2kpq s GLU 2 Ca 0.00 0.05 0.10 0.00 0.02 0.00 0.00 54.97 55.14 2kpq s GLU 2 Cb 0.00 -4.56 -0.04 0.00 0.10 0.00 0.00 34.13 29.63 2kpq s GLU 2 CO 0.00 -2.65 -0.15 0.14 0.02 0.00 0.00 175.26 172.62 2kpq s VAL 3 N 8.00 2.88 -0.14 2.63 -7.23 -1.26 -4.95 120.40 120.34 2kpq s VAL 3 Ca 0.57 -1.80 -0.07 0.00 -1.81 0.00 0.00 61.98 58.87 2kpq s VAL 3 Cb -0.09 -2.42 0.03 0.00 0.56 0.00 0.00 36.38 34.46 2kpq s VAL 3 CO 0.12 -0.12 0.15 0.00 -0.31 0.00 0.00 175.10 174.94 2kpq n GLN 4 N 0.11 -3.03 -1.87 4.82 6.02 -1.26 -4.92 117.38 117.25 2kpq n GLN 4 Ca -0.11 2.45 -0.41 0.00 -0.01 0.00 0.00 57.00 58.92 2kpq n GLN 4 Cb 0.56 -3.79 -0.01 0.00 1.02 0.00 0.00 30.24 28.01 2kpq n GLN 4 CO 0.00 0.00 0.00 -1.12 -1.01 0.00 0.00 177.06 174.93 2kpq s SER 5 N -0.54 6.46 0.23 1.08 0.01 -1.26 -4.91 113.70 114.76 2kpq s SER 5 Ca -0.17 2.92 0.12 0.00 1.31 0.00 0.00 55.95 60.12 2kpq s SER 5 Cb 0.01 -2.65 0.07 0.00 0.21 0.00 0.00 66.02 63.67 2kpq s SER 5 CO 0.54 -0.81 1.44 0.24 0.41 0.00 0.00 173.24 175.06 2kpq h MET 6 N 3.86 0.00 0.00 12.44 2.86 -2.00 -3.45 114.93 128.65 2kpq h MET 6 Ca -0.49 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.15 2kpq h MET 6 Cb 1.23 0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.89 2kpq h MET 6 CO 0.70 0.70 0.00 1.28 1.06 0.00 0.00 176.91 180.65 2kpq n LEU 7 N -3.39 0.00 -0.07 1.22 4.77 -1.26 -5.08 117.00 113.19 2kpq n LEU 7 Ca 0.01 0.00 -0.07 0.00 -0.03 0.00 0.00 56.01 55.92 2kpq n LEU 7 Cb 0.77 0.00 -0.03 0.00 -2.33 0.00 0.00 43.42 41.84 2kpq n LEU 7 CO 0.43 0.00 -0.36 -0.07 -1.33 0.00 0.00 177.39 176.06 2kpq h LEU 8 N 0.00 0.00 -8.08 2.23 3.38 -1.94 -3.47 115.31 107.43 2kpq h LEU 8 Ca 0.00 -0.06 -0.55 0.00 0.09 0.00 0.00 57.88 57.35 2kpq h LEU 8 Cb 0.00 0.00 -0.33 0.00 0.09 0.00 0.00 40.66 40.42 2kpq h LEU 8 CO 0.00 0.84 -0.83 0.20 0.09 0.00 0.00 178.44 178.74 2kpq s ASN 9 N -5.87 2.08 -0.19 -0.43 -0.87 -1.26 -4.91 114.94 103.49 2kpq s ASN 9 Ca -0.16 -0.36 -0.19 0.00 -1.57 0.00 0.00 52.86 50.58 2kpq s ASN 9 Cb 0.02 -0.93 -0.03 0.00 -0.02 0.00 0.00 41.25 40.29 2kpq s ASN 9 CO 0.26 0.07 0.56 -1.81 -2.57 0.00 0.00 177.10 173.61 2kpq s ASP 10 N 0.54 6.63 -0.14 -1.22 1.01 -1.26 -4.82 116.67 117.41 2kpq s ASP 10 Ca -0.15 0.76 0.00 0.00 0.71 0.00 0.00 52.55 53.87 2kpq s ASP 10 Cb -0.16 -2.32 0.02 0.00 1.01 0.00 0.00 42.92 41.48 2kpq s ASP 10 CO 0.05 -0.21 -0.11 0.54 0.21 0.00 0.00 175.17 175.65 2kpq s VAL 11 N 1.68 1.35 0.29 -1.27 0.11 -1.26 -5.06 120.40 116.24 2kpq s VAL 11 Ca 0.26 -0.51 0.07 0.00 -2.93 0.00 0.00 61.98 58.87 2kpq s VAL 11 Cb -0.16 -1.31 -0.06 0.00 -1.53 0.00 0.00 36.38 33.32 2kpq s VAL 11 CO 0.10 0.41 -0.05 -0.54 -3.33 0.00 0.00 175.10 171.68 2kpq s LYS 12 N 1.58 1.60 0.01 1.54 1.02 -1.26 -1.81 119.74 122.41 2kpq s LYS 12 Ca 0.05 -1.82 -0.08 0.00 0.02 0.00 0.00 55.97 54.14 2kpq s LYS 12 Cb -0.13 -1.21 -0.05 0.00 -0.52 0.00 0.00 37.83 35.92 2kpq s LYS 12 CO -0.10 0.04 0.30 -1.58 -0.92 0.00 0.00 175.35 173.09 2kpq s TRP 13 N -2.97 3.60 -0.15 3.18 0.51 0.18 -4.81 118.94 118.48 2kpq s TRP 13 Ca 0.30 0.66 0.15 0.00 -2.12 0.00 0.00 56.10 55.09 2kpq s TRP 13 Cb 0.04 -2.05 0.04 0.00 -0.81 0.00 0.00 33.47 30.69 2kpq s TRP 13 CO 0.13 0.61 1.39 0.93 -0.51 0.00 0.00 176.95 179.49 2kpq h GLU 14 N 4.10 0.00 -4.19 4.98 5.08 -1.94 -3.42 114.58 119.19 2kpq h GLU 14 Ca -0.50 0.00 -0.61 0.00 -1.00 0.00 0.00 59.36 57.25 2kpq h GLU 14 Cb 1.20 0.00 -0.39 0.00 0.50 0.00 0.00 28.75 30.06 2kpq h GLU 14 CO 0.65 0.49 -0.77 0.15 -1.00 0.00 0.00 179.01 178.53 2kpq s LYS 15 N -2.96 1.34 0.34 2.33 3.01 -1.26 -5.12 119.74 117.43 2kpq s LYS 15 Ca 0.03 -1.13 -0.28 0.00 -1.01 0.00 0.00 55.97 53.58 2kpq s LYS 15 Cb 0.08 -2.54 -0.12 0.00 -1.01 0.00 0.00 37.83 34.23 2kpq s LYS 15 CO 0.75 -0.75 1.31 -2.30 0.51 0.00 0.00 175.35 174.87 2kpq n PRO 16 N 4.66 2.15 -3.43 -1.68 -0.02 -1.26 -4.96 135.00 130.46 2kpq n PRO 16 Ca -0.07 0.76 -0.39 0.00 -2.02 0.00 0.00 63.50 61.78 2kpq n PRO 16 Cb 0.43 -2.35 -0.09 0.00 -0.02 0.00 0.00 33.50 31.47 2kpq n PRO 16 CO 0.00 0.00 0.00 0.08 1.98 0.00 0.00 175.50 177.56 2kpq s VAL 17 N -1.04 5.20 -0.44 -1.45 1.01 -0.17 -4.86 120.40 118.65 2kpq s VAL 17 Ca 0.56 0.41 -0.16 0.00 0.00 0.00 0.00 61.98 62.78 2kpq s VAL 17 Cb -0.57 -3.69 0.04 0.00 0.00 0.00 0.00 36.38 32.16 2kpq s VAL 17 CO 0.62 0.13 0.41 -0.89 0.00 0.00 0.00 175.10 175.37 2kpq s THR 18 N 2.00 5.15 -0.35 3.92 2.01 -1.26 -0.03 115.64 127.07 2kpq s THR 18 Ca 0.13 -0.63 -0.15 0.00 0.31 0.00 0.00 61.69 61.36 2kpq s THR 18 Cb -0.16 -4.06 -0.01 0.00 0.01 0.00 0.00 72.50 68.28 2kpq s THR 18 CO 0.10 -0.47 0.32 -0.63 -0.69 0.00 0.00 174.62 173.25 2kpq s ILE 19 N 1.94 5.21 -0.56 1.82 -1.09 0.32 -4.37 121.20 124.47 2kpq s ILE 19 Ca 0.08 -0.14 -0.27 0.00 -2.23 0.00 0.00 60.65 58.09 2kpq s ILE 19 Cb -0.20 -3.82 0.03 0.00 -1.58 0.00 0.00 42.46 36.90 2kpq s ILE 19 CO 0.11 -0.11 1.13 -0.94 -1.23 0.00 0.00 174.94 173.89 2kpq s SER 20 N 1.73 6.45 0.95 3.58 1.04 -1.26 0.13 113.70 126.33 2kpq s SER 20 Ca 0.09 0.07 -0.12 0.00 0.48 0.00 0.00 55.95 56.47 2kpq s SER 20 Cb -0.17 -2.53 0.16 0.00 0.10 0.00 0.00 66.02 63.58 2kpq s SER 20 CO 0.11 -1.39 1.09 -0.76 0.98 0.00 0.00 173.24 173.27 2kpq s LEU 21 N 4.67 1.92 0.21 2.42 1.43 0.41 -4.76 118.68 124.98 2kpq s LEU 21 Ca 0.41 1.32 0.19 0.00 -1.03 0.00 0.00 54.13 55.01 2kpq s LEU 21 Cb -0.08 -3.62 0.86 0.00 0.03 0.00 0.00 46.19 43.38 2kpq s LEU 21 CO 0.25 -2.88 1.57 0.00 0.23 0.00 0.00 176.35 175.52 2kpq n GLN 22 N -4.02 0.12 -0.06 1.70 6.02 -1.26 -0.84 117.38 119.04 2kpq n GLN 22 Ca 0.06 0.47 0.07 0.00 -0.01 0.00 0.00 57.00 57.59 2kpq n GLN 22 Cb 0.56 -1.79 0.32 0.00 1.02 0.00 0.00 30.24 30.35 2kpq n GLN 22 CO 0.00 0.00 0.00 0.09 -1.01 0.00 0.00 177.06 176.14 2kpq n ASN 23 N -2.04 0.82 -1.37 1.08 4.13 -1.26 -4.87 115.26 111.76 2kpq n ASN 23 Ca 0.01 -1.72 -0.10 0.00 1.68 0.00 0.00 54.58 54.44 2kpq n ASN 23 Cb 0.13 -0.07 0.01 0.00 -1.54 0.00 0.00 39.78 38.31 2kpq n ASN 23 CO 0.00 0.00 0.00 0.61 0.28 0.00 0.00 177.26 178.15 2kpq n GLY 24 N 0.88 0.04 3.14 7.41 0.00 -0.02 -5.02 105.19 111.62 2kpq n GLY 24 Ca 0.11 -0.40 -0.33 0.00 0.00 0.00 0.00 46.02 45.40 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 -2.68 2.41 -0.46 4.61 0.00 -1.23 -4.91 121.76 119.50 2kpq s ALA 25 Ca 0.08 -1.27 -0.28 0.00 0.00 0.00 0.00 51.96 50.49 2kpq s ALA 25 Cb -0.03 -1.28 0.01 0.00 0.00 0.00 0.00 23.12 21.81 2kpq s ALA 25 CO 0.10 -0.45 1.43 -2.14 0.00 0.00 0.00 175.76 174.70 2kpq s PRO 26 N 1.29 3.46 -0.36 0.00 0.02 -1.26 -0.44 135.00 137.71 2kpq s PRO 26 Ca 0.04 0.78 -0.12 0.00 0.02 0.00 0.00 61.00 61.72 2kpq s PRO 26 Cb -0.14 -4.07 0.01 0.00 0.02 0.00 0.00 34.50 30.33 2kpq s PRO 26 CO -0.11 -1.72 0.22 0.50 -0.33 0.00 0.00 177.00 175.56 2kpq s ARG 27 N 5.18 3.06 -0.17 5.54 3.52 0.12 -4.87 118.95 131.33 2kpq s ARG 27 Ca 0.59 -0.93 -0.15 0.00 -0.13 0.00 0.00 55.73 55.11 2kpq s ARG 27 Cb -0.13 -3.76 -0.04 0.00 -1.56 0.00 0.00 34.95 29.46 2kpq s ARG 27 CO 0.30 -0.61 0.36 0.42 -0.81 0.00 0.00 175.30 174.96 2kpq s ILE 28 N 1.62 5.25 -0.06 4.11 1.01 -1.26 -0.52 121.20 131.34 2kpq s ILE 28 Ca 0.04 0.67 -0.01 0.00 0.00 0.00 0.00 60.65 61.35 2kpq s ILE 28 Cb -0.18 -3.70 -0.03 0.00 0.01 0.00 0.00 42.46 38.55 2kpq s ILE 28 CO 0.08 0.33 0.01 -0.36 0.00 0.00 0.00 174.94 175.00 2kpq s PHE 29 N 0.81 3.17 -0.03 3.97 0.08 0.95 -4.93 117.98 122.00 2kpq s PHE 29 Ca 0.19 0.18 0.14 0.00 0.12 0.00 0.00 56.93 57.57 2kpq s PHE 29 Cb -0.14 -1.76 -0.22 0.00 -0.57 0.00 0.00 43.02 40.32 2kpq s PHE 29 CO 0.06 0.48 0.29 0.09 -0.10 0.00 0.00 175.22 176.05 2kpq n ASN 30 N 1.91 1.64 -4.30 1.36 5.03 -1.26 -0.99 115.26 118.65 2kpq n ASN 30 Ca -0.17 0.00 -0.18 0.00 0.87 0.00 0.00 54.58 55.09 2kpq n ASN 30 Cb 0.53 1.58 -0.11 0.00 -1.02 0.00 0.00 39.78 40.76 2kpq n ASN 30 CO 0.00 0.00 0.00 -0.83 -1.83 0.00 0.00 177.26 174.60 2kpq s GLY 31 N -3.80 1.26 0.34 7.41 0.00 -1.26 -0.64 107.32 110.61 2kpq s GLY 31 Ca -0.06 -1.49 0.11 0.00 0.00 0.00 0.00 44.72 43.29 2kpq s GLY 31 CO 0.60 -1.57 1.76 -2.08 0.00 0.00 0.00 173.10 171.82 2kpq h VAL 32 N 3.02 1.31 -0.77 1.40 2.07 -1.67 -2.72 116.25 118.89 2kpq h VAL 32 Ca -0.39 -1.47 -0.03 0.00 0.82 0.00 0.00 66.70 65.63 2kpq h VAL 32 Cb 1.21 1.76 -0.04 0.00 -1.52 0.00 0.00 31.29 32.70 2kpq h VAL 32 CO 0.57 0.43 0.37 0.22 0.02 0.00 0.00 177.57 179.17 2kpq h TYR 33 N 0.05 1.11 -0.79 1.57 3.20 -1.91 -0.08 116.97 120.10 2kpq h TYR 33 Ca 0.00 -0.06 0.02 0.00 3.14 0.00 0.00 58.73 61.83 2kpq h TYR 33 Cb 0.77 -0.34 -0.04 0.00 1.54 0.00 0.00 36.73 38.65 2kpq h TYR 33 CO 0.00 0.81 0.52 0.93 -1.64 0.00 0.00 178.16 178.79 2kpq h GLU 34 N 1.08 1.01 -0.16 1.82 5.08 -1.86 0.34 114.58 121.89 2kpq h GLU 34 Ca 0.26 -0.06 -0.02 0.00 -1.00 0.00 0.00 59.36 58.54 2kpq h GLU 34 Cb 0.12 -0.23 -0.01 0.00 0.50 0.00 0.00 28.75 29.14 2kpq h GLU 34 CO -0.03 0.67 0.01 0.00 -1.00 0.00 0.00 179.01 178.66 2kpq h ALA 35 N 1.31 0.21 -0.20 3.43 0.00 -1.36 -0.59 119.26 122.06 2kpq h ALA 35 Ca 0.30 -0.18 -0.00 0.00 0.00 0.00 0.00 54.91 55.03 2kpq h ALA 35 Cb -0.07 -0.06 -0.01 0.00 0.00 0.00 0.00 17.79 17.65 2kpq h ALA 35 CO -0.08 -0.11 0.12 0.35 0.00 0.00 0.00 179.25 179.53 2kpq h PHE 36 N 0.03 0.26 -0.36 0.00 3.57 -0.61 -1.14 116.94 118.70 2kpq h PHE 36 Ca 0.05 -0.00 0.03 0.00 3.53 0.00 0.00 57.97 61.57 2kpq h PHE 36 Cb 0.34 -0.09 -0.03 0.00 2.79 0.00 0.00 35.95 38.96 2kpq h PHE 36 CO 0.03 0.21 0.18 0.22 -2.23 0.00 0.00 178.31 176.71 2kpq h ASP 37 N 0.24 0.26 -0.41 0.41 3.58 -0.30 -1.55 116.42 118.66 2kpq h ASP 37 Ca 0.07 0.02 0.05 0.00 0.42 0.00 0.00 57.03 57.59 2kpq h ASP 37 Cb 0.02 -0.03 -0.05 0.00 1.72 0.00 0.00 39.33 40.99 2kpq h ASP 37 CO -0.01 0.20 0.13 0.15 -2.88 0.00 0.00 179.24 176.82 2kpq h PHE 38 N 0.37 0.22 -0.87 0.28 3.57 -0.87 0.17 116.94 119.80 2kpq h PHE 38 Ca 0.15 0.02 0.01 0.00 3.53 0.00 0.00 57.97 61.68 2kpq h PHE 38 Cb 0.06 -0.04 -0.04 0.00 2.79 0.00 0.00 35.95 38.72 2kpq h PHE 38 CO -0.10 0.07 0.57 -0.07 -2.23 0.00 0.00 178.31 176.55 2kpq h LEU 39 N 0.28 1.01 -0.02 0.59 3.38 -0.74 -0.19 115.31 119.62 2kpq h LEU 39 Ca 0.19 -0.04 -0.14 0.00 0.09 0.00 0.00 57.88 57.98 2kpq h LEU 39 Cb 0.20 -0.25 -0.02 0.00 0.09 0.00 0.00 40.66 40.67 2kpq h LEU 39 CO -0.21 0.74 -0.69 -0.61 0.09 0.00 0.00 178.44 177.77 2kpq h GLN 40 N 1.19 0.00 0.01 1.13 4.15 -0.78 -3.24 115.11 117.56 2kpq h GLN 40 Ca 0.32 0.00 -0.00 0.00 0.77 0.00 0.00 58.65 59.74 2kpq h GLN 40 Cb -0.12 0.00 0.00 0.00 0.21 0.00 0.00 27.48 27.57 2kpq h GLN 40 CO -0.07 0.69 -0.00 0.45 -1.93 0.00 0.00 178.83 177.97 2kpq h HIS 41 N 0.00 -0.01 -1.63 3.99 3.86 -0.33 -3.46 115.15 117.57 2kpq h HIS 41 Ca -0.01 -0.00 -0.35 0.00 -1.16 0.00 0.00 60.37 58.86 2kpq h HIS 41 Cb 1.52 0.00 -0.26 0.00 1.06 0.00 0.00 27.41 29.73 2kpq h HIS 41 CO 0.00 -0.00 -0.71 -2.00 0.86 0.00 0.00 177.93 176.08 2kpq s GLU 42 N -1.37 0.97 -0.39 2.45 2.12 -0.12 -5.09 118.70 117.28 2kpq s GLU 42 Ca -0.00 -1.48 -0.19 0.00 0.36 0.00 0.00 54.97 53.66 2kpq s GLU 42 Cb 0.00 -0.66 0.01 0.00 0.26 0.00 0.00 34.13 33.74 2kpq s GLU 42 CO 0.00 -1.34 0.55 -0.46 -0.54 0.00 0.00 175.26 173.47 2kpq s TRP 43 N 0.58 3.14 -0.70 5.30 -0.00 -1.22 -4.79 118.94 121.25 2kpq s TRP 43 Ca 0.30 0.03 0.00 0.00 -0.00 0.00 0.00 56.10 56.43 2kpq s TRP 43 Cb 0.01 -3.06 0.00 0.00 -0.00 0.00 0.00 33.47 30.42 2kpq s TRP 43 CO -0.11 -0.67 0.29 -2.30 -0.00 0.00 0.00 176.95 174.16 2kpq n PRO 44 N 5.90 0.45 -3.76 5.86 -0.02 -1.26 -4.48 135.00 137.69 2kpq n PRO 44 Ca -0.04 0.00 -0.25 0.00 -2.02 0.00 0.00 63.50 61.19 2kpq n PRO 44 Cb 0.48 -1.24 -0.17 0.00 -0.02 0.00 0.00 33.50 32.55 2kpq n PRO 44 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 2kpq s ALA 45 N -0.54 0.83 0.21 3.55 0.00 -1.26 -5.07 121.76 119.48 2kpq s ALA 45 Ca 0.00 -0.37 0.07 0.00 0.00 0.00 0.00 51.96 51.65 2kpq s ALA 45 Cb 0.00 -0.94 -0.04 0.00 0.00 0.00 0.00 23.12 22.15 2kpq s ALA 45 CO 0.00 -0.77 0.12 1.03 0.00 0.00 0.00 175.76 176.14 2kpq s ARG 46 N 1.92 2.77 0.00 0.00 0.52 -1.26 -4.86 118.95 118.04 2kpq s ARG 46 Ca 0.03 -1.04 0.00 0.00 -0.52 0.00 0.00 55.73 54.20 2kpq s ARG 46 Cb -0.14 -2.52 0.00 0.00 0.52 0.00 0.00 34.95 32.81 2kpq s ARG 46 CO -0.07 0.44 0.00 0.41 0.02 0.00 0.00 175.30 176.10 2kpq n GLY 47 N -0.68 -1.54 0.00 -3.53 0.00 -1.26 -5.01 105.19 93.17 2kpq n GLY 47 Ca -0.08 0.65 0.00 0.00 0.00 0.00 0.00 46.02 46.59 2kpq n GLY 47 CO 0.00 0.00 0.00 2.09 0.00 0.00 0.00 173.32 175.41 2kpq n ASP 48 N 0.00 0.00 0.16 1.61 5.75 -1.26 -4.99 116.55 117.82 2kpq n ASP 48 Ca 0.00 0.00 -0.06 0.00 -0.01 0.00 0.00 54.79 54.72 2kpq n ASP 48 Cb 0.00 0.00 -0.03 0.00 -1.03 0.00 0.00 41.12 40.06 2kpq n ASP 48 CO 0.00 0.00 0.00 0.03 -0.11 0.00 0.00 177.20 177.12 2kpq h ARG 49 N 0.00 -0.40 -0.44 0.11 3.08 -1.98 0.46 114.38 115.21 2kpq h ARG 49 Ca 0.00 0.03 -0.01 0.00 0.07 0.00 0.00 59.98 60.07 2kpq h ARG 49 Cb 0.00 0.09 -0.02 0.00 0.08 0.00 0.00 29.97 30.12 2kpq h ARG 49 CO 0.00 -0.27 0.24 0.00 -1.07 0.00 0.00 179.97 178.87 2kpq h ALA 50 N -1.77 1.61 -0.36 0.04 0.00 -1.96 0.37 119.26 117.20 2kpq h ALA 50 Ca -0.04 -0.07 -0.04 0.00 0.00 0.00 0.00 54.91 54.76 2kpq h ALA 50 Cb 0.32 -0.18 -0.01 0.00 0.00 0.00 0.00 17.79 17.91 2kpq h ALA 50 CO 0.07 0.33 0.07 1.25 0.00 0.00 0.00 179.25 180.97 2kpq h HIS 51 N 0.60 0.62 -0.19 0.00 6.17 -1.88 -1.43 115.15 119.03 2kpq h HIS 51 Ca 0.16 -0.08 -0.04 0.00 0.71 0.00 0.00 60.37 61.11 2kpq h HIS 51 Cb 0.01 -0.17 -0.01 0.00 2.52 0.00 0.00 27.41 29.77 2kpq h HIS 51 CO 0.00 0.63 -0.03 1.49 0.71 0.00 0.00 177.93 180.73 2kpq h GLU 52 N 0.43 0.36 -0.14 5.26 4.81 -0.23 -2.61 114.58 122.45 2kpq h GLU 52 Ca 0.11 -0.13 0.04 0.00 -0.13 0.00 0.00 59.36 59.25 2kpq h GLU 52 Cb 0.34 -0.02 -0.05 0.00 0.63 0.00 0.00 28.75 29.65 2kpq h GLU 52 CO 0.01 0.60 -0.15 1.96 -0.73 0.00 0.00 179.01 180.70 2kpq h GLN 53 N 0.08 -0.17 -0.87 1.92 4.20 -0.85 0.10 115.11 119.53 2kpq h GLN 53 Ca 0.05 0.01 0.03 0.00 0.06 0.00 0.00 58.65 58.80 2kpq h GLN 53 Cb 0.46 0.04 -0.05 0.00 0.30 0.00 0.00 27.48 28.23 2kpq h GLN 53 CO 0.02 -0.11 0.56 0.00 -0.67 0.00 0.00 178.83 178.62 2kpq h ALA 54 N 0.89 1.14 -0.29 3.87 0.00 -1.29 -0.49 119.26 123.09 2kpq h ALA 54 Ca 0.10 -0.04 -0.05 0.00 0.00 0.00 0.00 54.91 54.91 2kpq h ALA 54 Cb 0.31 -0.30 -0.01 0.00 0.00 0.00 0.00 17.79 17.79 2kpq h ALA 54 CO -0.24 0.41 -0.02 -0.07 0.00 0.00 0.00 179.25 179.33 2kpq h LEU 55 N 1.09 0.53 -0.96 0.00 3.38 -1.01 -2.63 115.31 115.72 2kpq h LEU 55 Ca 0.34 -0.32 -0.08 0.00 0.09 0.00 0.00 57.88 57.91 2kpq h LEU 55 Cb -0.01 -0.14 -0.02 0.00 0.09 0.00 0.00 40.66 40.58 2kpq h LEU 55 CO -0.11 0.72 -0.09 -0.09 0.09 0.00 0.00 178.44 178.97 2kpq h ARG 56 N 0.32 0.66 -0.08 1.13 2.43 -0.37 -0.74 114.38 117.73 2kpq h ARG 56 Ca 0.08 -0.20 0.00 0.00 -0.81 0.00 0.00 59.98 59.06 2kpq h ARG 56 Cb 0.47 -0.07 -0.00 0.00 -0.42 0.00 0.00 29.97 29.94 2kpq h ARG 56 CO 0.02 0.74 0.05 -0.07 -1.51 0.00 0.00 179.97 179.20 2kpq h LEU 57 N 0.61 0.09 -1.27 3.80 3.38 -1.02 0.23 115.31 121.12 2kpq h LEU 57 Ca 0.11 -0.02 -0.08 0.00 0.09 0.00 0.00 57.88 57.99 2kpq h LEU 57 Cb 0.51 -0.02 -0.01 0.00 0.09 0.00 0.00 40.66 41.23 2kpq h LEU 57 CO 0.03 0.08 -0.35 0.00 0.09 0.00 0.00 178.44 178.29 2kpq h ARG 59 N 0.02 0.84 -0.55 0.00 2.43 -0.70 -2.76 114.38 113.65 2kpq h ARG 59 Ca -0.00 -0.51 -0.08 0.00 -0.81 0.00 0.00 59.98 58.57 2kpq h ARG 59 Cb 0.63 0.05 -0.02 0.00 -0.42 0.00 0.00 29.97 30.21 2kpq h ARG 59 CO 0.05 1.15 0.02 0.00 -1.51 0.00 0.00 179.97 179.67 2kpq h ALA 60 N 0.75 0.98 -0.34 2.80 0.00 -0.02 -2.25 119.26 121.19 2kpq h ALA 60 Ca 0.02 -0.28 -0.06 0.00 0.00 0.00 0.00 54.91 54.59 2kpq h ALA 60 Cb 1.11 -0.21 -0.02 0.00 0.00 0.00 0.00 17.79 18.67 2kpq h ALA 60 CO 0.11 0.62 -0.04 0.66 0.00 0.00 0.00 179.25 180.61 2kpq h SER 61 N 0.87 0.52 0.76 0.00 4.64 -1.33 0.87 113.55 119.88 2kpq h SER 61 Ca 0.16 -0.11 0.00 0.00 -0.47 0.00 0.00 61.79 61.37 2kpq h SER 61 Cb 0.49 -0.14 0.00 0.00 -0.31 0.00 0.00 62.40 62.44 2kpq h SER 61 CO 0.02 0.62 0.00 -0.07 -0.87 0.00 0.00 176.83 176.53 2kpq h LEU 62 N 0.52 0.00 -1.75 5.97 3.38 -1.11 -0.95 115.31 121.36 2kpq h LEU 62 Ca 0.11 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.08 2kpq h LEU 62 Cb 0.40 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.15 2kpq h LEU 62 CO 0.02 0.00 0.00 0.23 0.09 0.00 0.00 178.44 178.78 2kpq n MET 63 N -2.95 2.16 -1.94 1.13 2.81 -0.48 -4.37 117.12 113.48 2kpq n MET 63 Ca 0.00 -1.74 -0.06 0.00 -1.81 0.00 0.00 57.70 54.09 2kpq n MET 63 Cb 0.24 -1.46 -0.01 0.00 -0.71 0.00 0.00 33.22 31.28 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 1.33 0.25 0.09 3.03 0.00 -0.36 -4.95 105.19 104.59 2kpq n GLY 64 Ca 0.17 -0.65 -0.12 0.00 0.00 0.00 0.00 46.02 45.43 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 0.81 1.92 -4.71 1.61 -0.08 0.18 -4.93 116.55 111.34 2kpq n ASP 65 Ca -0.07 0.38 -0.39 0.00 -1.51 0.00 0.00 54.79 53.19 2kpq n ASP 65 Cb 0.49 -0.78 -0.05 0.00 2.34 0.00 0.00 41.12 43.13 2kpq n ASP 65 CO 0.00 0.00 0.00 -0.69 0.12 0.00 0.00 177.20 176.63 2kpq s VAL 66 N -2.74 5.07 -0.23 5.18 1.01 -1.20 -4.91 120.40 122.57 2kpq s VAL 66 Ca -0.28 1.36 -0.01 0.00 0.00 0.00 0.00 61.98 63.04 2kpq s VAL 66 Cb 0.05 -4.00 0.02 0.00 0.00 0.00 0.00 36.38 32.45 2kpq s VAL 66 CO 0.41 0.26 -0.09 0.00 0.00 0.00 0.00 175.10 175.68 2kpq s ALA 67 N 0.82 2.64 0.00 5.51 0.00 -1.26 -4.19 121.76 125.28 2kpq s ALA 67 Ca 0.35 -1.38 0.00 0.00 0.00 0.00 0.00 51.96 50.93 2kpq s ALA 67 Cb -0.17 -1.59 0.00 0.00 0.00 0.00 0.00 23.12 21.36 2kpq s ALA 67 CO 0.16 -0.68 0.00 0.41 0.00 0.00 0.00 175.76 175.66 2kpq n GLY 68 N 4.67 0.82 0.33 0.00 0.00 -1.26 -1.54 105.19 108.21 2kpq n GLY 68 Ca -0.18 0.70 0.11 0.00 0.00 0.00 0.00 46.02 46.66 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 0.23 -0.25 1.61 4.39 -1.97 -0.01 114.58 118.58 2kpq h GLU 69 Ca 0.00 -0.01 0.00 0.00 0.34 0.00 0.00 59.36 59.69 2kpq h GLU 69 Cb 0.00 -0.05 -0.01 0.00 -0.10 0.00 0.00 28.75 28.59 2kpq h GLU 69 CO 0.00 0.15 0.16 0.82 -1.16 0.00 0.00 179.01 178.98 2kpq h ILE 70 N 0.24 1.08 -0.21 3.13 2.04 -1.67 0.66 117.51 122.78 2kpq h ILE 70 Ca 0.18 -0.18 -0.16 0.00 1.00 0.00 0.00 64.86 65.69 2kpq h ILE 70 Cb 0.39 0.76 -0.01 0.00 -0.74 0.00 0.00 36.82 37.22 2kpq h ILE 70 CO -0.03 0.08 -0.52 0.00 0.00 0.00 0.00 178.15 177.68 2kpq h ALA 71 N 1.07 0.70 0.37 1.87 0.00 -1.40 -2.07 119.26 119.79 2kpq h ALA 71 Ca 0.09 -0.50 -0.01 0.00 0.00 0.00 0.00 54.91 54.49 2kpq h ALA 71 Cb -0.01 -0.09 -0.00 0.00 0.00 0.00 0.00 17.79 17.69 2kpq h ALA 71 CO -0.02 0.68 -0.22 -0.09 0.00 0.00 0.00 179.25 179.60 2kpq h ARG 72 N 0.47 -0.55 -0.30 0.00 9.65 -0.71 0.21 114.38 123.15 2kpq h ARG 72 Ca 0.02 0.04 -0.11 0.00 -1.10 0.00 0.00 59.98 58.82 2kpq h ARG 72 Cb 1.06 0.12 -0.01 0.00 -1.39 0.00 0.00 29.97 29.75 2kpq h ARG 72 CO 0.10 -0.36 -0.27 1.15 2.80 0.00 0.00 179.97 183.38 2kpq h THR 73 N -0.57 1.28 -0.08 0.20 2.02 -0.89 -2.67 112.91 112.20 2kpq h THR 73 Ca -0.04 -1.36 -0.17 0.00 0.77 0.00 0.00 66.41 65.61 2kpq h THR 73 Cb 0.46 1.35 -0.01 0.00 -1.74 0.00 0.00 68.15 68.21 2kpq h THR 73 CO 0.04 0.44 -0.68 0.00 0.37 0.00 0.00 175.52 175.69 2kpq h ALA 74 N 1.19 0.67 -0.75 6.16 0.00 -1.27 -2.46 119.26 122.79 2kpq h ALA 74 Ca 0.07 -0.59 -0.04 0.00 0.00 0.00 0.00 54.91 54.36 2kpq h ALA 74 Cb 0.74 -0.07 -0.03 0.00 0.00 0.00 0.00 17.79 18.43 2kpq h ALA 74 CO 0.06 0.75 0.32 0.35 0.00 0.00 0.00 179.25 180.74 2kpq h PHE 75 N 0.26 1.11 -0.51 0.00 3.04 -0.35 -0.70 116.94 119.80 2kpq h PHE 75 Ca -0.02 -0.07 -0.08 0.00 3.98 0.00 0.00 57.97 61.78 2kpq h PHE 75 Cb 1.24 -0.34 -0.02 0.00 2.56 0.00 0.00 35.95 39.39 2kpq h PHE 75 CO 0.04 0.84 -0.01 0.28 -2.02 0.00 0.00 178.31 177.44 2kpq h VAL 76 N 1.07 1.25 -0.56 1.41 2.07 -1.41 -1.00 116.25 119.07 2kpq h VAL 76 Ca 0.25 -1.06 -0.05 0.00 0.82 0.00 0.00 66.70 66.66 2kpq h VAL 76 Cb 0.18 0.87 -0.03 0.00 -1.52 0.00 0.00 31.29 30.79 2kpq h VAL 76 CO -0.03 0.37 0.13 0.00 0.02 0.00 0.00 177.57 178.07 2kpq h ALA 77 N 1.19 1.17 -0.23 1.67 0.00 -0.90 -0.26 119.26 121.90 2kpq h ALA 77 Ca 0.15 -0.21 -0.20 0.00 0.00 0.00 0.00 54.91 54.65 2kpq h ALA 77 Cb 0.49 -0.23 0.00 0.00 0.00 0.00 0.00 17.79 18.06 2kpq h ALA 77 CO 0.02 0.56 -0.64 0.00 0.00 0.00 0.00 179.25 179.19 2kpq h ALA 78 N 1.31 0.39 0.00 0.00 0.00 -0.86 -3.02 119.26 117.08 2kpq h ALA 78 Ca 0.18 -0.55 0.00 0.00 0.00 0.00 0.00 54.91 54.54 2kpq h ALA 78 Cb 0.31 -0.05 0.00 0.00 0.00 0.00 0.00 17.79 18.05 2kpq h ALA 78 CO -0.00 0.68 0.00 0.43 0.00 0.00 0.00 179.25 180.36 2kpq n SER 79 N -3.98 0.06 0.26 0.00 7.64 -0.41 -3.10 113.62 114.09 2kpq n SER 79 Ca -0.06 0.51 0.11 0.00 1.01 0.00 0.00 58.87 60.45 2kpq n SER 79 Cb 0.68 -0.53 0.70 0.00 -1.01 0.00 0.00 64.21 64.05 2kpq n SER 79 CO 0.00 0.00 0.00 -0.09 -3.01 0.00 0.00 175.04 171.94 2kpq h ARG 80 N 0.00 0.00 0.00 1.43 2.43 -0.91 -1.63 114.38 115.70 2kpq h ARG 80 Ca 0.00 0.00 -0.04 0.00 -0.81 0.00 0.00 59.98 59.13 2kpq h ARG 80 Cb 0.40 0.00 -0.01 0.00 -0.42 0.00 0.00 29.97 29.95 2kpq h ARG 80 CO 0.00 0.12 -0.19 0.37 -1.51 0.00 0.00 179.97 178.77 2kpq h GLN 81 N 0.00 0.00 0.00 0.20 4.15 -1.72 -2.05 115.11 115.69 2kpq h GLN 81 Ca -0.00 0.00 -0.07 0.00 0.77 0.00 0.00 58.65 59.35 2kpq h GLN 81 Cb 0.31 0.00 -0.01 0.00 0.21 0.00 0.00 27.48 27.99 2kpq h GLN 81 CO 0.02 0.19 -0.92 0.00 -1.93 0.00 0.00 178.83 176.19 2kpq h ALA 82 N 1.81 0.64 -1.64 3.38 0.00 -1.54 -3.48 119.26 118.44 2kpq h ALA 82 Ca -0.00 -0.32 -0.36 0.00 0.00 0.00 0.00 54.91 54.22 2kpq h ALA 82 Cb 0.42 0.08 -0.08 0.00 0.00 0.00 0.00 17.79 18.20 2kpq h ALA 82 CO 0.02 0.37 -0.39 0.72 0.00 0.00 0.00 179.25 179.97 2kpq n HIS 83 N -2.88 -0.40 -3.64 0.00 8.25 -0.77 -4.93 115.22 110.86 2kpq n HIS 83 Ca -0.02 0.00 -0.28 0.00 -0.26 0.00 0.00 57.72 57.16 2kpq n HIS 83 Cb 0.66 -3.28 -0.10 0.00 1.12 0.00 0.00 29.99 28.40 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 -2.01 3.48 0.22 0.00 1.43 -1.26 -4.28 118.68 116.26 2kpq s LEU 85 Ca 0.33 -0.58 0.03 0.00 -1.03 0.00 0.00 54.13 52.88 2kpq s LEU 85 Cb 0.05 -2.04 -0.05 0.00 0.03 0.00 0.00 46.19 44.18 2kpq s LEU 85 CO -0.08 -0.31 0.00 -0.04 0.23 0.00 0.00 176.35 176.15 2kpq s MET 86 N -3.93 1.28 -0.01 1.70 -1.94 -1.26 -4.85 119.30 110.29 2kpq s MET 86 Ca 0.39 -1.64 -0.15 0.00 -1.71 0.00 0.00 55.69 52.58 2kpq s MET 86 Cb -0.05 -0.51 -0.06 0.00 2.01 0.00 0.00 34.83 36.22 2kpq s MET 86 CO 0.25 -0.11 0.40 -1.21 -0.01 0.00 0.00 175.02 174.34 2kpq s GLU 87 N -3.88 3.93 0.35 2.03 0.41 -1.26 -4.95 118.70 115.32 2kpq s GLU 87 Ca 0.28 0.39 0.18 0.00 -0.41 0.00 0.00 54.97 55.41 2kpq s GLU 87 Cb 0.06 -3.23 0.40 0.00 -1.78 0.00 0.00 34.13 29.57 2kpq s GLU 87 CO 0.08 0.66 1.60 0.22 -0.49 0.00 0.00 175.26 177.32 2kpq h ASP 88 N 4.86 0.00 -0.18 -0.19 1.82 -1.94 -3.34 116.42 117.45 2kpq h ASP 88 Ca -0.51 0.00 -0.01 0.00 -0.39 0.00 0.00 57.03 56.12 2kpq h ASP 88 Cb 1.22 0.00 -0.01 0.00 0.68 0.00 0.00 39.33 41.22 2kpq h ASP 88 CO 0.62 0.38 0.08 0.50 -1.61 0.00 0.00 179.24 179.20 2kpq h LYS 89 N 0.00 0.26 -5.15 0.28 3.64 -2.01 -3.43 116.57 110.16 2kpq h LYS 89 Ca -0.00 -0.05 -0.66 0.00 -1.27 0.00 0.00 60.65 58.67 2kpq h LYS 89 Cb 1.12 -0.04 -0.34 0.00 -0.41 0.00 0.00 32.23 32.56 2kpq h LYS 89 CO 0.05 0.33 -0.87 0.00 -2.27 0.00 0.00 179.45 176.69 2kpq s ALA 90 N -5.59 2.16 -0.06 5.00 0.00 -1.25 -5.10 121.76 116.91 2kpq s ALA 90 Ca -0.14 -1.03 -0.14 0.00 0.00 0.00 0.00 51.96 50.65 2kpq s ALA 90 Cb 0.07 -0.95 -0.05 0.00 0.00 0.00 0.00 23.12 22.19 2kpq s ALA 90 CO 0.70 -0.00 0.37 -2.00 0.00 0.00 0.00 175.76 174.83 2kpq s GLU 91 N 0.79 4.00 -0.43 0.00 2.12 -1.26 -4.73 118.70 119.18 2kpq s GLU 91 Ca -0.08 0.30 0.08 0.00 0.36 0.00 0.00 54.97 55.63 2kpq s GLU 91 Cb -0.16 -3.29 0.25 0.00 0.26 0.00 0.00 34.13 31.20 2kpq s GLU 91 CO -0.01 0.54 0.57 0.00 -0.54 0.00 0.00 175.26 175.82 2kpq n ALA 92 N 2.45 2.70 -0.58 6.30 0.00 -1.26 -4.92 120.51 125.20 2kpq n ALA 92 Ca -0.13 -3.64 0.00 0.00 0.00 0.00 0.00 53.44 49.67 2kpq n ALA 92 Cb 0.52 -0.83 0.00 0.00 0.00 0.00 0.00 19.45 19.14 2kpq n ALA 92 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 177.50 177.15 2kpq n PRO 93 N 1.25 0.00 0.00 0.00 -0.05 -1.26 -5.07 135.00 129.88 2kpq n PRO 93 Ca 0.23 0.05 0.00 0.00 -0.05 0.00 0.00 63.50 63.73 2kpq n PRO 93 Cb 0.51 -0.33 0.00 0.00 -0.05 0.00 0.00 33.50 33.63 2kpq n PRO 93 CO 0.00 0.00 0.00 -1.71 -0.05 0.00 0.00 175.50 173.74 2kpq n ASN 94 N -1.72 0.00 -4.77 3.54 5.15 -1.26 -5.11 115.26 111.08 2kpq n ASN 94 Ca 0.00 0.00 -0.31 0.00 -0.60 0.00 0.00 54.58 53.67 2kpq n ASN 94 Cb 0.00 0.42 -0.07 0.00 -0.53 0.00 0.00 39.78 39.60 2kpq n ASN 94 CO 0.00 0.00 0.00 -0.89 1.40 0.00 0.00 177.26 177.77 2kpq s THR 95 N -1.95 4.58 -0.12 -0.44 2.01 -1.26 -5.10 115.64 113.37 2kpq s THR 95 Ca 0.00 -0.63 -0.13 0.00 0.31 0.00 0.00 61.69 61.24 2kpq s THR 95 Cb 0.00 -3.16 -0.05 0.00 0.01 0.00 0.00 72.50 69.31 2kpq s THR 95 CO 0.00 0.22 0.30 -0.63 -0.69 0.00 0.00 174.62 173.82 2kpq s ILE 96 N -1.30 5.27 -1.09 1.82 -1.09 -1.26 -4.96 121.20 118.59 2kpq s ILE 96 Ca 0.26 0.57 -0.22 0.00 -2.23 0.00 0.00 60.65 59.04 2kpq s ILE 96 Cb -0.12 -3.62 0.05 0.00 -1.58 0.00 0.00 42.46 37.19 2kpq s ILE 96 CO 0.18 0.47 1.54 0.00 -1.23 0.00 0.00 174.94 175.90 2kpq s ALA 97 N -0.12 2.84 -0.35 9.38 0.00 -1.26 -4.97 121.76 127.27 2kpq s ALA 97 Ca 0.18 -2.41 -0.25 0.00 0.00 0.00 0.00 51.96 49.48 2kpq s ALA 97 Cb -0.14 -4.56 0.01 0.00 0.00 0.00 0.00 23.12 18.43 2kpq s ALA 97 CO 0.06 -3.58 0.86 -1.54 0.00 0.00 0.00 175.76 171.56 2kpq s SER 98 N 4.86 6.64 -0.35 0.00 1.04 -1.26 -4.94 113.70 119.69 2kpq s SER 98 Ca 0.49 0.53 -0.04 0.00 0.48 0.00 0.00 55.95 57.41 2kpq s SER 98 Cb 0.01 -2.43 0.19 0.00 0.10 0.00 0.00 66.02 63.88 2kpq s SER 98 CO -0.05 -0.77 0.92 -0.83 0.98 0.00 0.00 173.24 173.48 2kpq s GLY 99 N 1.81 -1.46 0.00 7.32 0.00 -1.26 -5.34 107.32 108.39 2kpq s GLY 99 Ca 0.35 0.93 0.00 0.00 0.00 0.00 0.00 44.72 46.00 2kpq s GLY 99 CO 0.17 4.11 0.45 -1.26 0.00 0.00 0.00 173.10 176.57