#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1pkq n GLN 2 N 0.00 0.46 -4.36 1.61 6.02 -1.26 -4.91 117.38 114.95 1pkq n GLN 2 Ca 0.00 0.14 -0.26 0.00 -0.01 0.00 0.00 57.00 56.87 1pkq n GLN 2 Cb 0.00 -1.87 -0.13 0.00 1.02 0.00 0.00 30.24 29.26 1pkq n GLN 2 CO 0.00 0.00 0.00 -0.59 -1.01 0.00 0.00 177.06 175.46 1pkq s PHE 3 N 5.90 1.94 0.02 1.08 -0.12 -1.26 -4.82 117.98 120.72 1pkq s PHE 3 Ca 1.13 -0.40 -0.14 0.00 -0.05 0.00 0.00 56.93 57.47 1pkq s PHE 3 Cb -1.25 -1.07 -0.06 0.00 -0.63 0.00 0.00 43.02 40.01 1pkq s PHE 3 CO 0.62 0.23 0.41 0.50 -0.05 0.00 0.00 175.22 176.93 1pkq s ARG 4 N -1.88 3.89 -0.13 1.99 3.52 -0.89 -4.78 118.95 120.67 1pkq s ARG 4 Ca 0.09 0.37 -0.11 0.00 -0.13 0.00 0.00 55.73 55.94 1pkq s ARG 4 Cb -0.10 -3.17 -0.05 0.00 -1.56 0.00 0.00 34.95 30.07 1pkq s ARG 4 CO 0.04 0.67 0.24 0.08 -0.81 0.00 0.00 175.30 175.52 1pkq s VAL 5 N -1.14 5.33 -0.03 7.11 1.01 -1.26 -1.22 120.40 130.19 1pkq s VAL 5 Ca 0.26 0.45 0.06 0.00 0.00 0.00 0.00 61.98 62.74 1pkq s VAL 5 Cb -0.16 -3.55 -0.01 0.00 0.00 0.00 0.00 36.38 32.65 1pkq s VAL 5 CO 0.14 0.50 -0.22 -0.63 0.00 0.00 0.00 175.10 174.88 1pkq s ILE 6 N -0.24 1.81 0.22 2.22 1.01 0.41 -4.55 121.20 122.07 1pkq s ILE 6 Ca 0.16 -0.95 0.00 0.00 0.00 0.00 0.00 60.65 59.86 1pkq s ILE 6 Cb -0.13 -1.52 -0.00 0.00 0.01 0.00 0.00 42.46 40.82 1pkq s ILE 6 CO 0.05 0.51 0.00 0.61 0.00 0.00 0.00 174.94 176.11 1pkq n GLY 7 N 2.77 3.91 0.29 6.18 0.00 -1.26 -1.97 105.19 115.11 1pkq n GLY 7 Ca -0.17 -2.26 -0.04 0.00 0.00 0.00 0.00 46.02 43.55 1pkq n GLY 7 CO 0.00 0.00 0.00 -1.05 0.00 0.00 0.00 173.32 172.27 1pkq n PRO 8 N -0.53 -0.25 0.00 1.61 -0.02 -1.26 -4.81 135.00 129.74 1pkq n PRO 8 Ca -0.09 1.11 0.00 0.00 -2.02 0.00 0.00 63.50 62.51 1pkq n PRO 8 Cb 0.28 -1.64 0.00 0.00 -0.02 0.00 0.00 33.50 32.11 1pkq n PRO 8 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1pkq n GLY 9 N -1.27 0.36 3.40 -1.23 0.00 -1.26 -5.00 105.19 100.19 1pkq n GLY 9 Ca 0.05 0.00 -0.15 0.00 0.00 0.00 0.00 46.02 45.92 1pkq n GLY 9 CO 0.00 0.00 0.00 -2.38 0.00 0.00 0.00 173.32 170.94 1pkq s HIS 10 N -2.10 -0.44 0.66 1.61 -3.43 -1.26 -5.16 115.29 105.17 1pkq s HIS 10 Ca 0.00 0.62 -0.17 0.00 -0.80 0.00 0.00 55.06 54.71 1pkq s HIS 10 Cb 0.00 0.31 -0.03 0.00 -1.43 0.00 0.00 32.58 31.44 1pkq s HIS 10 CO 0.00 -0.59 0.90 -2.30 -2.00 0.00 0.00 174.74 170.75 1pkq n PRO 11 N 0.71 0.65 -3.98 -0.38 -0.02 -1.26 -4.84 135.00 125.87 1pkq n PRO 11 Ca -0.19 0.27 -0.35 0.00 -2.02 0.00 0.00 63.50 61.21 1pkq n PRO 11 Cb 0.59 -2.13 -0.09 0.00 -0.02 0.00 0.00 33.50 31.85 1pkq n PRO 11 CO 0.00 0.00 0.00 0.42 1.98 0.00 0.00 175.50 177.90 1pkq s ILE 12 N -1.69 4.96 -0.13 4.25 1.01 -0.76 -4.93 121.20 123.91 1pkq s ILE 12 Ca 0.74 0.02 -0.04 0.00 0.00 0.00 0.00 60.65 61.37 1pkq s ILE 12 Cb -0.38 -3.21 -0.03 0.00 0.01 0.00 0.00 42.46 38.84 1pkq s ILE 12 CO 0.49 0.50 -0.00 0.00 0.00 0.00 0.00 174.94 175.93 1pkq s ARG 13 N 0.01 3.48 -0.04 2.79 1.04 -1.26 0.17 118.95 125.15 1pkq s ARG 13 Ca 0.07 -0.44 -0.07 0.00 -1.04 0.00 0.00 55.73 54.24 1pkq s ARG 13 Cb -0.12 -2.93 0.01 0.00 -2.04 0.00 0.00 34.95 29.87 1pkq s ARG 13 CO 0.01 0.42 0.18 0.00 -0.04 0.00 0.00 175.30 175.86 1pkq s ALA 14 N -0.11 -0.43 0.30 7.88 0.00 -0.28 -4.97 121.76 124.15 1pkq s ALA 14 Ca 0.04 0.24 -0.22 0.00 0.00 0.00 0.00 51.96 52.02 1pkq s ALA 14 Cb -0.13 -0.11 -0.09 0.00 0.00 0.00 0.00 23.12 22.79 1pkq s ALA 14 CO 0.02 -0.15 0.85 -0.51 0.00 0.00 0.00 175.76 175.96 1pkq s LEU 15 N -0.62 4.26 0.94 0.00 2.01 -1.25 -0.01 118.68 124.01 1pkq s LEU 15 Ca -0.07 1.61 -0.15 0.00 0.01 0.00 0.00 54.13 55.53 1pkq s LEU 15 Cb -0.04 -3.94 -0.05 0.00 0.01 0.00 0.00 46.19 42.17 1pkq s LEU 15 CO 0.01 -0.08 -0.11 0.52 1.01 0.00 0.00 176.35 177.70 1pkq n VAL 16 N 0.37 0.12 -1.55 -1.59 0.31 0.15 -1.82 118.33 114.31 1pkq n VAL 16 Ca 0.01 -0.34 -0.11 0.00 -0.01 0.00 0.00 64.34 63.89 1pkq n VAL 16 Cb 0.51 -0.35 -0.04 0.00 -0.91 0.00 0.00 33.84 33.05 1pkq n VAL 16 CO 0.00 0.00 0.00 0.61 -1.32 0.00 0.00 176.83 176.12 1pkq n GLY 17 N 2.38 0.69 0.00 2.92 0.00 0.06 -4.87 105.19 106.37 1pkq n GLY 17 Ca 0.03 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.05 1pkq n GLY 17 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 1pkq n ASP 18 N -0.55 0.95 -4.80 1.61 -0.08 -0.75 -4.28 116.55 108.65 1pkq n ASP 18 Ca -0.11 -0.43 -0.36 0.00 -1.51 0.00 0.00 54.79 52.38 1pkq n ASP 18 Cb 0.40 0.00 -0.07 0.00 2.34 0.00 0.00 41.12 43.79 1pkq n ASP 18 CO 0.00 0.00 0.00 -0.70 0.12 0.00 0.00 177.20 176.62 1pkq s GLU 19 N 0.31 3.45 0.06 -0.67 2.56 -1.26 -1.78 118.70 121.37 1pkq s GLU 19 Ca 0.00 -0.22 0.07 0.00 0.00 0.00 0.00 54.97 54.82 1pkq s GLU 19 Cb 0.00 -3.12 -0.03 0.00 2.00 0.00 0.00 34.13 32.98 1pkq s GLU 19 CO 0.00 0.68 -0.18 0.00 -0.56 0.00 0.00 175.26 175.19 1pkq s ALA 20 N -0.76 1.56 -0.07 6.30 0.00 -0.82 -4.87 121.76 123.11 1pkq s ALA 20 Ca 0.13 -1.03 -0.00 0.00 0.00 0.00 0.00 51.96 51.05 1pkq s ALA 20 Cb -0.12 -0.26 0.03 0.00 0.00 0.00 0.00 23.12 22.77 1pkq s ALA 20 CO 0.03 0.32 -0.02 -1.21 0.00 0.00 0.00 175.76 174.88 1pkq s GLU 21 N -1.38 0.77 -0.22 0.00 2.02 -1.25 -0.70 118.70 117.94 1pkq s GLU 21 Ca 0.05 0.00 -0.03 0.00 0.02 0.00 0.00 54.97 55.01 1pkq s GLU 21 Cb -0.09 -0.98 -0.01 0.00 0.10 0.00 0.00 34.13 33.15 1pkq s GLU 21 CO 0.02 -0.22 -0.06 -0.51 0.02 0.00 0.00 175.26 174.51 1pkq s LEU 22 N 1.58 2.83 0.11 1.80 1.43 0.58 -4.90 118.68 122.11 1pkq s LEU 22 Ca -0.01 -0.41 -0.10 0.00 -1.03 0.00 0.00 54.13 52.58 1pkq s LEU 22 Cb -0.13 -1.71 -0.06 0.00 0.03 0.00 0.00 46.19 44.32 1pkq s LEU 22 CO -0.04 -0.02 0.44 -2.84 0.23 0.00 0.00 176.35 174.12 1pkq s PRO 23 N 1.45 3.79 -0.17 1.29 0.02 -1.26 0.70 135.00 140.81 1pkq s PRO 23 Ca 0.06 0.22 -0.15 0.00 0.02 0.00 0.00 61.00 61.14 1pkq s PRO 23 Cb -0.14 -2.95 0.05 0.00 0.02 0.00 0.00 34.50 31.47 1pkq s PRO 23 CO -0.04 0.52 0.46 0.00 -0.33 0.00 0.00 177.00 177.61 1pkq s ARG 25 N 0.35 1.29 0.00 0.00 3.03 -0.83 -2.05 118.95 120.75 1pkq s ARG 25 Ca -0.01 -0.88 0.01 0.00 2.03 0.00 0.00 55.73 56.87 1pkq s ARG 25 Cb -0.04 0.49 -0.04 0.00 -1.03 0.00 0.00 34.95 34.34 1pkq s ARG 25 CO -0.01 -0.53 0.05 0.96 -1.13 0.00 0.00 175.30 174.64 1pkq s ILE 26 N -3.88 4.46 -0.05 4.99 -4.36 -0.65 -0.45 121.20 121.28 1pkq s ILE 26 Ca 0.09 -0.52 -0.01 0.00 -0.26 0.00 0.00 60.65 59.95 1pkq s ILE 26 Cb 0.00 -3.03 0.03 0.00 1.25 0.00 0.00 42.46 40.71 1pkq s ILE 26 CO -0.04 0.34 0.02 -0.94 0.24 0.00 0.00 174.94 174.56 1pkq s SER 27 N -1.71 1.08 0.44 4.36 1.04 -0.36 -2.50 113.70 116.05 1pkq s SER 27 Ca 0.22 -0.02 -0.25 0.00 0.48 0.00 0.00 55.95 56.38 1pkq s SER 27 Cb -0.12 -0.29 -0.09 0.00 0.10 0.00 0.00 66.02 65.62 1pkq s SER 27 CO 0.13 -0.17 1.22 -2.65 0.98 0.00 0.00 173.24 172.75 1pkq n PRO 28 N 4.83 1.77 -2.36 4.02 -0.02 -1.26 -2.10 135.00 139.88 1pkq n PRO 28 Ca -0.13 0.63 -0.34 0.00 -2.02 0.00 0.00 63.50 61.64 1pkq n PRO 28 Cb 0.50 -2.34 -0.01 0.00 -0.02 0.00 0.00 33.50 31.63 1pkq n PRO 28 CO 0.00 0.00 0.00 0.20 1.98 0.00 0.00 175.50 177.68 1pkq s GLY 29 N -0.64 2.48 0.13 -1.23 0.00 -1.04 -4.93 107.32 102.09 1pkq s GLY 29 Ca 0.63 0.64 -0.25 0.00 0.00 0.00 0.00 44.72 45.74 1pkq s GLY 29 CO 0.56 0.97 0.83 -1.59 0.00 0.00 0.00 173.10 173.88 1pkq s LYS 30 N -3.40 1.20 -0.66 2.90 -2.85 -1.19 -4.89 119.74 110.85 1pkq s LYS 30 Ca 0.68 -0.57 -0.26 0.00 -1.00 0.00 0.00 55.97 54.82 1pkq s LYS 30 Cb -0.19 0.47 -0.11 0.00 -2.06 0.00 0.00 37.83 35.94 1pkq s LYS 30 CO 0.25 -0.54 2.42 -1.71 0.10 0.00 0.00 175.35 175.87 1pkq n ASN 31 N -0.38 2.03 -1.82 0.03 5.15 -1.13 -2.13 115.26 117.00 1pkq n ASN 31 Ca -0.09 -1.09 -0.16 0.00 -0.60 0.00 0.00 54.58 52.65 1pkq n ASN 31 Cb 0.62 -1.64 0.05 0.00 -0.53 0.00 0.00 39.78 38.28 1pkq n ASN 31 CO 0.00 0.00 0.00 0.00 1.40 0.00 0.00 177.26 178.66 1pkq n ALA 32 N 17.63 4.83 -0.00 5.20 0.00 -0.89 -4.38 120.51 142.89 1pkq n ALA 32 Ca 0.43 -1.63 -0.17 0.00 0.00 0.00 0.00 53.44 52.07 1pkq n ALA 32 Cb 0.48 -1.34 -0.12 0.00 0.00 0.00 0.00 19.45 18.47 1pkq n ALA 32 CO 0.00 0.00 0.00 1.15 0.00 0.00 0.00 177.50 178.65 1pkq h THR 33 N 0.85 1.52 0.00 0.00 2.02 -1.87 -3.32 112.91 112.11 1pkq h THR 33 Ca 0.30 -2.18 -0.11 0.00 0.77 0.00 0.00 66.41 65.20 1pkq h THR 33 Cb 1.20 2.87 -0.02 0.00 -1.74 0.00 0.00 68.15 70.47 1pkq h THR 33 CO 0.72 0.61 -0.51 1.23 0.37 0.00 0.00 175.52 177.94 1pkq h GLY 34 N -0.37 0.00 -1.21 2.16 0.00 -1.98 -3.37 103.07 98.29 1pkq h GLY 34 Ca -0.07 0.00 -0.42 0.00 0.00 0.00 0.00 47.33 46.84 1pkq h GLY 34 CO 0.10 0.00 -0.43 1.03 0.00 0.00 0.00 176.54 177.23 1pkq n MET 35 N -3.32 -2.57 -4.09 4.80 2.81 -1.25 -4.16 117.12 109.34 1pkq n MET 35 Ca 0.01 -0.73 -0.35 0.00 -1.81 0.00 0.00 57.70 54.82 1pkq n MET 35 Cb 0.69 -1.93 -0.12 0.00 -0.71 0.00 0.00 33.22 31.15 1pkq n MET 35 CO 0.00 0.00 0.00 -2.00 1.51 0.00 0.00 175.97 175.48 1pkq s GLU 36 N -4.08 3.64 0.10 0.03 2.12 -0.78 -4.36 118.70 115.37 1pkq s GLU 36 Ca 0.62 -0.51 0.09 0.00 0.36 0.00 0.00 54.97 55.54 1pkq s GLU 36 Cb -0.18 -3.08 -0.03 0.00 0.26 0.00 0.00 34.13 31.09 1pkq s GLU 36 CO 0.63 0.04 -0.24 0.08 -0.54 0.00 0.00 175.26 175.24 1pkq s VAL 37 N 0.92 1.96 0.05 3.70 1.01 -0.33 -0.60 120.40 127.11 1pkq s VAL 37 Ca 0.01 -1.55 -0.28 0.00 0.00 0.00 0.00 61.98 60.16 1pkq s VAL 37 Cb -0.14 -1.74 0.09 0.00 0.00 0.00 0.00 36.38 34.59 1pkq s VAL 37 CO 0.02 0.09 1.06 -0.83 0.00 0.00 0.00 175.10 175.44 1pkq s GLY 38 N -1.76 -0.33 0.02 4.51 0.00 -0.71 -1.08 107.32 107.97 1pkq s GLY 38 Ca 0.10 0.56 0.05 0.00 0.00 0.00 0.00 44.72 45.43 1pkq s GLY 38 CO 0.04 0.14 -0.15 -0.98 0.00 0.00 0.00 173.10 172.15 1pkq s TRP 39 N -2.94 1.29 0.09 1.90 0.52 -0.61 -0.83 118.94 118.36 1pkq s TRP 39 Ca 0.11 -0.30 0.10 0.00 0.02 0.00 0.00 56.10 56.03 1pkq s TRP 39 Cb 0.00 -0.80 -0.03 0.00 -1.15 0.00 0.00 33.47 31.49 1pkq s TRP 39 CO -0.02 0.01 -0.26 0.71 0.02 0.00 0.00 176.95 177.42 1pkq s TYR 40 N -0.61 2.23 -0.70 -1.98 1.51 0.15 -0.76 117.35 117.19 1pkq s TYR 40 Ca 0.04 -0.39 -0.20 0.00 -1.01 0.00 0.00 57.07 55.50 1pkq s TYR 40 Cb -0.07 -1.26 0.10 0.00 -0.11 0.00 0.00 41.96 40.62 1pkq s TYR 40 CO 0.00 0.24 0.91 0.50 -1.11 0.00 0.00 175.55 176.10 1pkq s ARG 41 N -1.72 3.20 0.00 -0.62 3.00 0.87 -0.13 118.95 123.55 1pkq s ARG 41 Ca 0.12 -1.22 0.00 0.00 -1.00 0.00 0.00 55.73 53.63 1pkq s ARG 41 Cb -0.10 -4.39 0.00 0.00 0.00 0.00 0.00 34.95 30.46 1pkq s ARG 41 CO 0.04 -1.71 0.00 0.45 0.00 0.00 0.00 175.30 174.08 1pkq n SER 42 N 6.94 0.00 0.00 -2.12 2.88 -0.77 -3.41 113.62 117.15 1pkq n SER 42 Ca 0.01 0.00 0.00 0.00 -1.33 0.00 0.00 58.87 57.55 1pkq n SER 42 Cb 0.45 0.00 0.00 0.00 -0.75 0.00 0.00 64.21 63.91 1pkq n SER 42 CO 0.00 0.00 0.00 -2.65 -1.23 0.00 0.00 175.04 171.16 1pkq n PRO 43 N -2.87 0.00 -1.11 -1.46 -0.02 -1.26 -3.54 135.00 124.74 1pkq n PRO 43 Ca 0.00 0.51 -0.17 0.00 -2.02 0.00 0.00 63.50 61.82 1pkq n PRO 43 Cb 0.00 -1.20 0.21 0.00 -0.02 0.00 0.00 33.50 32.48 1pkq n PRO 43 CO 0.00 0.00 0.00 1.19 1.98 0.00 0.00 175.50 178.67 1pkq n PHE 44 N -1.54 2.60 -4.12 6.00 3.01 -1.23 -4.95 117.46 117.22 1pkq n PHE 44 Ca 0.00 -1.68 -0.32 0.00 1.01 0.00 0.00 57.45 56.45 1pkq n PHE 44 Cb 0.00 -0.82 -0.02 0.00 -0.01 0.00 0.00 39.48 38.63 1pkq n PHE 44 CO 0.00 0.00 0.00 0.43 1.01 0.00 0.00 176.76 178.20 1pkq n SER 45 N -0.97 -2.41 -4.78 4.37 7.64 -1.22 -4.93 113.62 111.32 1pkq n SER 45 Ca 0.52 -1.00 -0.36 0.00 1.01 0.00 0.00 58.87 59.03 1pkq n SER 45 Cb 1.51 -2.90 -0.02 0.00 -1.01 0.00 0.00 64.21 61.79 1pkq n SER 45 CO 0.00 0.00 0.00 -0.13 -3.01 0.00 0.00 175.04 171.90 1pkq s ARG 46 N -6.81 3.84 -0.34 1.43 0.52 -1.25 -4.69 118.95 111.64 1pkq s ARG 46 Ca 0.50 1.62 -0.26 0.00 -0.52 0.00 0.00 55.73 57.07 1pkq s ARG 46 Cb -0.27 -2.36 0.01 0.00 0.52 0.00 0.00 34.95 32.85 1pkq s ARG 46 CO 0.91 -0.45 0.93 0.08 0.02 0.00 0.00 175.30 176.80 1pkq s VAL 47 N -1.66 4.61 -0.04 3.52 1.01 -1.26 -0.09 120.40 126.48 1pkq s VAL 47 Ca 0.63 1.31 -0.13 0.00 0.00 0.00 0.00 61.98 63.80 1pkq s VAL 47 Cb -0.24 -4.32 -0.31 0.00 0.00 0.00 0.00 36.38 31.51 1pkq s VAL 47 CO 0.30 -0.47 0.72 0.58 0.00 0.00 0.00 175.10 176.23 1pkq h VAL 48 N 5.76 1.02 -1.79 2.92 2.07 -1.28 -0.02 116.25 124.94 1pkq h VAL 48 Ca -0.23 -2.53 0.02 0.00 0.82 0.00 0.00 66.70 64.78 1pkq h VAL 48 Cb 1.08 2.82 -0.24 0.00 -1.52 0.00 0.00 31.29 33.43 1pkq h VAL 48 CO 0.97 0.83 0.30 -2.28 0.02 0.00 0.00 177.57 177.41 1pkq s HIS 49 N -2.57 -0.63 -0.08 1.57 2.46 -1.21 -4.79 115.29 110.04 1pkq s HIS 49 Ca -0.15 1.52 -0.01 0.00 0.47 0.00 0.00 55.06 56.89 1pkq s HIS 49 Cb 0.05 0.33 0.03 0.00 -0.13 0.00 0.00 32.58 32.86 1pkq s HIS 49 CO 0.86 -0.30 -0.01 -1.17 -2.47 0.00 0.00 174.74 171.65 1pkq s LEU 50 N 0.36 0.65 -0.19 8.88 1.98 -1.26 -1.57 118.68 127.54 1pkq s LEU 50 Ca 0.01 -0.12 -0.04 0.00 -2.89 0.00 0.00 54.13 51.10 1pkq s LEU 50 Cb -0.05 -0.48 -0.02 0.00 0.66 0.00 0.00 46.19 46.30 1pkq s LEU 50 CO -0.04 -0.19 -0.04 -0.47 -1.89 0.00 0.00 176.35 173.72 1pkq s TYR 51 N 1.94 2.97 -0.19 5.38 5.04 -0.24 0.10 117.35 132.36 1pkq s TYR 51 Ca 0.05 -0.61 -0.15 0.00 -2.44 0.00 0.00 57.07 53.92 1pkq s TYR 51 Cb -0.12 -2.02 0.05 0.00 0.35 0.00 0.00 41.96 40.22 1pkq s TYR 51 CO -0.06 -0.30 0.48 0.50 -1.34 0.00 0.00 175.55 174.84 1pkq s ARG 52 N 0.92 0.53 -1.73 4.97 3.52 -0.20 -1.19 118.95 125.78 1pkq s ARG 52 Ca -0.00 0.76 0.00 0.00 -0.13 0.00 0.00 55.73 56.35 1pkq s ARG 52 Cb -0.15 0.18 0.00 0.00 -1.56 0.00 0.00 34.95 33.43 1pkq s ARG 52 CO 0.01 -0.10 0.00 0.09 -0.81 0.00 0.00 175.30 174.49 1pkq n ASN 53 N 3.34 -5.14 0.00 -2.12 5.03 -1.26 -2.51 115.26 112.61 1pkq n ASN 53 Ca -0.17 0.26 0.00 0.00 0.87 0.00 0.00 54.58 55.54 1pkq n ASN 53 Cb 0.56 -4.20 0.00 0.00 -1.02 0.00 0.00 39.78 35.12 1pkq n ASN 53 CO 0.00 0.00 0.00 0.61 -1.83 0.00 0.00 177.26 176.04 1pkq n GLY 54 N -0.89 2.48 3.40 7.41 0.00 -1.26 -5.05 105.19 111.28 1pkq n GLY 54 Ca -0.19 0.00 -0.24 0.00 0.00 0.00 0.00 46.02 45.59 1pkq n GLY 54 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1pkq s LYS 55 N -0.87 1.46 -0.10 1.61 -2.85 -1.04 -5.10 119.74 112.84 1pkq s LYS 55 Ca 0.00 -1.55 -0.30 0.00 -1.00 0.00 0.00 55.97 53.13 1pkq s LYS 55 Cb 0.00 -1.60 -0.02 0.00 -2.06 0.00 0.00 37.83 34.15 1pkq s LYS 55 CO 0.00 0.32 1.21 -0.51 0.10 0.00 0.00 175.35 176.47 1pkq s ASP 56 N -2.91 7.02 -0.85 0.03 1.11 -1.26 -1.03 116.67 118.78 1pkq s ASP 56 Ca 0.21 1.74 -0.22 0.00 0.18 0.00 0.00 52.55 54.46 1pkq s ASP 56 Cb -0.06 -2.55 0.08 0.00 1.07 0.00 0.00 42.92 41.46 1pkq s ASP 56 CO 0.10 -0.64 1.19 -1.10 1.18 0.00 0.00 175.17 175.89 1pkq s GLN 57 N 2.71 3.40 0.12 8.23 -1.52 0.28 -4.81 119.66 128.06 1pkq s GLN 57 Ca 0.55 -1.10 0.02 0.00 -1.95 0.00 0.00 55.36 52.88 1pkq s GLN 57 Cb -0.23 -4.72 -0.15 0.00 -0.22 0.00 0.00 33.01 27.68 1pkq s GLN 57 CO 0.18 -1.96 1.28 -0.44 -0.25 0.00 0.00 175.29 174.10 1pkq h ASP 58 N 9.48 0.21 0.00 5.90 5.19 -1.92 -3.20 116.42 132.08 1pkq h ASP 58 Ca -0.02 -0.21 0.00 0.00 -0.62 0.00 0.00 57.03 56.18 1pkq h ASP 58 Cb 1.04 -0.07 0.00 0.00 0.18 0.00 0.00 39.33 40.48 1pkq h ASP 58 CO 1.24 1.10 0.00 0.00 -3.12 0.00 0.00 179.24 178.46 1pkq n ALA 59 N -2.44 2.33 -0.02 3.45 0.00 -1.26 -3.13 120.51 119.44 1pkq n ALA 59 Ca -0.04 -0.06 0.00 0.00 0.00 0.00 0.00 53.44 53.34 1pkq n ALA 59 Cb 0.91 -1.17 0.00 0.00 0.00 0.00 0.00 19.45 19.20 1pkq n ALA 59 CO 0.00 0.00 0.00 -1.91 0.00 0.00 0.00 177.50 175.59 1pkq n GLU 60 N -0.71 1.35 -3.77 0.00 4.07 -1.21 -5.03 120.64 115.34 1pkq n GLU 60 Ca 0.08 -1.08 -0.32 0.00 -0.06 0.00 0.00 57.16 55.79 1pkq n GLU 60 Cb 0.04 -0.99 -0.04 0.00 -0.06 0.00 0.00 31.44 30.38 1pkq n GLU 60 CO 0.00 0.00 0.00 1.14 -0.06 0.00 0.00 177.13 178.21 1pkq s GLN 61 N -0.58 3.55 0.24 5.31 -2.07 -1.18 -4.79 119.66 120.14 1pkq s GLN 61 Ca 0.00 -0.21 -0.31 0.00 -1.82 0.00 0.00 55.36 53.02 1pkq s GLN 61 Cb 0.00 -2.93 -0.13 0.00 -1.09 0.00 0.00 33.01 28.86 1pkq s GLN 61 CO 0.00 0.53 1.48 0.00 -1.32 0.00 0.00 175.29 175.98 1pkq n ALA 62 N 0.23 1.55 -0.38 2.60 0.00 -0.02 -4.83 120.51 119.66 1pkq n ALA 62 Ca -0.04 0.40 0.33 0.00 0.00 0.00 0.00 53.44 54.13 1pkq n ALA 62 Cb 0.52 -2.34 0.65 0.00 0.00 0.00 0.00 19.45 18.28 1pkq n ALA 62 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 177.50 176.15 1pkq h PRO 63 N 4.60 0.15 0.00 0.00 0.11 -1.96 0.16 132.00 135.07 1pkq h PRO 63 Ca -0.45 -0.01 0.00 0.00 0.11 0.00 0.00 66.00 65.65 1pkq h PRO 63 Cb 1.26 -0.03 0.00 0.00 0.11 0.00 0.00 31.00 32.33 1pkq h PRO 63 CO 0.78 0.10 0.00 0.93 -0.21 0.00 0.00 178.00 179.61 1pkq h GLU 64 N 0.16 0.00 -0.00 1.05 3.07 -1.95 -3.07 114.58 113.83 1pkq h GLU 64 Ca 0.66 0.00 0.00 0.00 -0.50 0.00 0.00 59.36 59.52 1pkq h GLU 64 Cb 2.18 0.00 0.00 0.00 -0.84 0.00 0.00 28.75 30.09 1pkq h GLU 64 CO -0.19 0.00 -0.61 0.66 -1.40 0.00 0.00 179.01 177.47 1pkq n TYR 65 N -2.74 0.00 -1.64 4.33 4.01 0.58 -4.96 117.16 116.74 1pkq n TYR 65 Ca -0.01 0.00 -0.52 0.00 -0.16 0.00 0.00 57.90 57.22 1pkq n TYR 65 Cb 0.16 0.00 -0.06 0.00 -0.31 0.00 0.00 39.34 39.13 1pkq n TYR 65 CO 0.00 0.00 0.00 2.89 -0.46 0.00 0.00 176.86 179.29 1pkq n ARG 66 N -0.96 1.45 -2.00 -0.72 1.85 -1.16 -1.12 116.66 114.00 1pkq n ARG 66 Ca 0.04 0.53 -0.16 0.00 -1.00 0.00 0.00 57.85 57.26 1pkq n ARG 66 Cb 0.28 -2.22 -0.03 0.00 -1.05 0.00 0.00 32.46 29.44 1pkq n ARG 66 CO 0.00 0.00 0.00 0.41 -0.01 0.00 0.00 177.63 178.03 1pkq n GLY 67 N 3.24 0.38 0.00 2.89 0.00 -1.26 -4.84 105.19 105.61 1pkq n GLY 67 Ca 0.20 -0.24 0.00 0.00 0.00 0.00 0.00 46.02 45.98 1pkq n GLY 67 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1pkq n ARG 68 N -2.52 4.37 -2.66 1.61 1.74 -0.27 -4.94 116.66 113.98 1pkq n ARG 68 Ca -0.18 0.00 -0.10 0.00 -0.77 0.00 0.00 57.85 56.80 1pkq n ARG 68 Cb 0.60 -0.49 -0.01 0.00 -1.02 0.00 0.00 32.46 31.53 1pkq n ARG 68 CO 0.00 0.00 0.00 0.25 -1.52 0.00 0.00 177.63 176.36 1pkq n THR 69 N -0.83 0.00 0.00 0.55 -2.24 -1.24 -1.06 114.28 109.45 1pkq n THR 69 Ca 0.00 -0.78 0.00 0.00 -2.27 0.00 0.00 64.05 61.00 1pkq n THR 69 Cb 0.00 -0.03 0.00 0.00 -2.10 0.00 0.00 70.33 68.20 1pkq n THR 69 CO 0.00 0.00 0.00 -0.62 -0.57 0.00 0.00 175.07 173.88 1pkq n GLU 70 N -0.62 0.00 -3.96 -0.78 1.02 -0.90 -4.93 120.64 110.48 1pkq n GLU 70 Ca -0.05 0.00 -0.31 0.00 -0.02 0.00 0.00 57.16 56.79 1pkq n GLU 70 Cb 0.21 0.00 -0.14 0.00 -0.02 0.00 0.00 31.44 31.49 1pkq n GLU 70 CO 0.00 0.00 0.00 -1.17 1.18 0.00 0.00 177.13 177.14 1pkq s LEU 71 N 0.00 4.52 -0.57 -4.62 2.96 -1.26 -1.29 118.68 118.41 1pkq s LEU 71 Ca 0.00 -2.73 -0.29 0.00 -0.22 0.00 0.00 54.13 50.89 1pkq s LEU 71 Cb 0.00 -1.65 -0.12 0.00 0.50 0.00 0.00 46.19 44.92 1pkq s LEU 71 CO 0.00 -0.29 2.43 0.18 -1.32 0.00 0.00 176.35 177.35 1pkq n LEU 72 N 3.50 1.81 -0.63 -0.68 4.32 0.02 -4.72 117.00 120.63 1pkq n LEU 72 Ca 0.05 -0.10 0.09 0.00 -0.02 0.00 0.00 56.01 56.03 1pkq n LEU 72 Cb 0.36 -1.35 0.30 0.00 -1.62 0.00 0.00 43.42 41.11 1pkq n LEU 72 CO 0.30 -1.13 0.73 0.29 -1.22 0.00 0.00 177.39 176.36 1pkq n LYS 73 N 8.69 1.82 0.00 3.23 5.02 -1.26 -2.95 118.16 132.71 1pkq n LYS 73 Ca 0.45 -1.25 0.00 0.00 -2.02 0.00 0.00 58.31 55.49 1pkq n LYS 73 Cb 0.34 -1.37 0.00 0.00 -0.02 0.00 0.00 35.03 33.98 1pkq n LYS 73 CO 0.00 0.00 0.00 0.39 -0.52 0.00 0.00 177.40 177.27 1pkq n GLU 74 N 0.48 0.00 -2.78 1.97 4.71 -1.26 -2.15 120.64 121.61 1pkq n GLU 74 Ca 0.15 0.00 -0.42 0.00 -0.01 0.00 0.00 57.16 56.88 1pkq n GLU 74 Cb 0.34 -0.06 0.01 0.00 -1.01 0.00 0.00 31.44 30.73 1pkq n GLU 74 CO 0.00 0.00 0.00 -1.13 0.09 0.00 0.00 177.13 176.09 1pkq n SER 75 N 0.00 6.40 0.08 1.62 3.41 -1.26 -4.68 113.62 119.19 1pkq n SER 75 Ca 0.00 -3.39 -0.03 0.00 -0.26 0.00 0.00 58.87 55.19 1pkq n SER 75 Cb 0.00 -1.30 -0.06 0.00 -0.26 0.00 0.00 64.21 62.59 1pkq n SER 75 CO 0.00 0.00 0.00 -0.29 -0.16 0.00 0.00 175.04 174.59 1pkq h ILE 76 N 3.27 1.30 0.00 -1.33 2.10 -1.16 -1.81 117.51 119.88 1pkq h ILE 76 Ca 0.31 -2.88 0.00 0.00 1.08 0.00 0.00 64.86 63.37 1pkq h ILE 76 Cb 0.56 2.63 0.00 0.00 -1.09 0.00 0.00 36.82 38.92 1pkq h ILE 76 CO 1.38 0.74 0.00 0.61 -1.08 0.00 0.00 178.15 179.80 1pkq n GLY 77 N 1.31 -0.50 0.29 8.18 0.00 -1.26 0.50 105.19 113.71 1pkq n GLY 77 Ca -0.00 -0.08 0.07 0.00 0.00 0.00 0.00 46.02 46.00 1pkq n GLY 77 CO 0.00 0.00 0.00 -2.21 0.00 0.00 0.00 173.32 171.11 1pkq n GLU 78 N -1.07 1.89 -0.69 1.61 4.07 -1.15 -2.85 120.64 122.45 1pkq n GLU 78 Ca 0.09 -0.68 0.00 0.00 -0.06 0.00 0.00 57.16 56.51 1pkq n GLU 78 Cb 0.06 -1.19 0.00 0.00 -0.06 0.00 0.00 31.44 30.25 1pkq n GLU 78 CO 0.00 0.00 0.00 0.41 -0.06 0.00 0.00 177.13 177.48 1pkq n GLY 79 N 1.05 0.58 3.45 8.31 0.00 0.18 -3.16 105.19 115.61 1pkq n GLY 79 Ca 0.05 -0.66 -0.33 0.00 0.00 0.00 0.00 46.02 45.09 1pkq n GLY 79 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1pkq s LYS 80 N -1.24 2.88 0.23 1.61 1.02 -0.69 -1.63 119.74 121.92 1pkq s LYS 80 Ca 0.00 -0.67 -0.17 0.00 0.02 0.00 0.00 55.97 55.15 1pkq s LYS 80 Cb 0.00 -2.51 0.02 0.00 -0.52 0.00 0.00 37.83 34.82 1pkq s LYS 80 CO 0.00 0.47 0.56 0.14 -0.92 0.00 0.00 175.35 175.60 1pkq s VAL 81 N -0.33 0.01 -0.11 3.17 -7.23 -0.87 -2.58 120.40 112.46 1pkq s VAL 81 Ca 0.03 -0.99 -0.10 0.00 -1.81 0.00 0.00 61.98 59.11 1pkq s VAL 81 Cb -0.13 -1.84 0.03 0.00 0.56 0.00 0.00 36.38 35.01 1pkq s VAL 81 CO 0.02 -0.06 0.30 0.00 -0.31 0.00 0.00 175.10 175.06 1pkq s ALA 82 N -3.92 -0.74 -0.30 1.32 0.00 -1.15 -1.48 121.76 115.48 1pkq s ALA 82 Ca 0.13 0.87 -0.19 0.00 0.00 0.00 0.00 51.96 52.77 1pkq s ALA 82 Cb -0.02 -0.51 -0.01 0.00 0.00 0.00 0.00 23.12 22.58 1pkq s ALA 82 CO 0.03 -0.15 0.58 -1.17 0.00 0.00 0.00 175.76 175.05 1pkq s LEU 83 N 0.24 4.16 -0.11 0.00 2.96 0.22 -0.80 118.68 125.35 1pkq s LEU 83 Ca -0.01 0.35 -0.03 0.00 -0.22 0.00 0.00 54.13 54.23 1pkq s LEU 83 Cb -0.03 -2.73 -0.03 0.00 0.50 0.00 0.00 46.19 43.90 1pkq s LEU 83 CO -0.00 -0.44 0.00 -0.60 -1.32 0.00 0.00 176.35 173.99 1pkq s ARG 84 N 2.50 3.20 -0.03 1.98 3.52 -0.41 -0.30 118.95 129.39 1pkq s ARG 84 Ca 0.23 -0.42 0.04 0.00 -0.13 0.00 0.00 55.73 55.44 1pkq s ARG 84 Cb -0.15 -2.85 -0.00 0.00 -1.56 0.00 0.00 34.95 30.38 1pkq s ARG 84 CO 0.12 0.58 -0.14 0.42 -0.81 0.00 0.00 175.30 175.47 1pkq s ILE 85 N -0.55 1.14 0.26 4.11 1.01 0.13 -2.11 121.20 125.18 1pkq s ILE 85 Ca 0.09 -0.56 0.01 0.00 0.00 0.00 0.00 60.65 60.19 1pkq s ILE 85 Cb -0.12 -0.99 -0.04 0.00 0.01 0.00 0.00 42.46 41.33 1pkq s ILE 85 CO 0.02 0.34 0.43 -1.10 0.00 0.00 0.00 174.94 174.63 1pkq s GLN 86 N 0.08 3.49 -1.32 2.79 1.11 -0.23 -1.94 119.66 123.64 1pkq s GLN 86 Ca -0.03 -0.45 -0.19 0.00 0.01 0.00 0.00 55.36 54.70 1pkq s GLN 86 Cb -0.10 -2.79 0.02 0.00 -1.01 0.00 0.00 33.01 29.13 1pkq s GLN 86 CO 0.01 0.33 0.48 0.27 0.01 0.00 0.00 175.29 176.38 1pkq n ASN 87 N -1.23 -2.40 -4.50 5.90 6.94 -1.21 -4.84 115.26 113.92 1pkq n ASN 87 Ca -0.06 -1.22 -0.38 0.00 -0.02 0.00 0.00 54.58 52.90 1pkq n ASN 87 Cb 0.55 -2.04 0.04 0.00 -2.36 0.00 0.00 39.78 35.98 1pkq n ASN 87 CO 0.00 0.00 0.00 0.52 -1.03 0.00 0.00 177.26 176.75 1pkq n VAL 88 N -4.74 2.59 -3.96 3.53 0.31 -0.73 -4.70 118.33 110.62 1pkq n VAL 88 Ca -0.19 -0.50 -0.09 0.00 -0.01 0.00 0.00 64.34 63.55 1pkq n VAL 88 Cb 0.62 -0.79 -0.10 0.00 -0.91 0.00 0.00 33.84 32.67 1pkq n VAL 88 CO 0.00 0.00 0.00 -0.13 -1.32 0.00 0.00 176.83 175.38 1pkq s ARG 89 N -2.27 0.58 0.53 5.55 0.52 -1.26 -0.76 118.95 121.84 1pkq s ARG 89 Ca 0.70 -0.85 0.31 0.00 -0.52 0.00 0.00 55.73 55.37 1pkq s ARG 89 Cb -0.43 0.22 1.46 0.00 0.52 0.00 0.00 34.95 36.72 1pkq s ARG 89 CO 0.53 -0.14 1.89 0.35 0.02 0.00 0.00 175.30 177.95 1pkq h PHE 90 N 3.60 0.02 0.00 -0.53 -0.00 -1.95 0.31 116.94 118.39 1pkq h PHE 90 Ca -0.33 0.00 0.00 0.00 -0.00 0.00 0.00 57.97 57.64 1pkq h PHE 90 Cb 1.18 -0.01 0.00 0.00 -0.00 0.00 0.00 35.95 37.12 1pkq h PHE 90 CO 0.55 0.01 0.00 -1.13 -0.00 0.00 0.00 178.31 177.73 1pkq n SER 91 N -4.28 0.00 -0.26 0.41 3.41 -1.26 -0.03 113.62 111.61 1pkq n SER 91 Ca 0.18 -0.55 0.03 0.00 -0.26 0.00 0.00 58.87 58.27 1pkq n SER 91 Cb 0.94 0.00 0.03 0.00 -0.26 0.00 0.00 64.21 64.91 1pkq n SER 91 CO 0.00 0.00 0.00 0.47 -0.16 0.00 0.00 175.04 175.35 1pkq n ASP 92 N -0.66 1.52 -4.73 4.04 8.00 0.11 -5.01 116.55 119.82 1pkq n ASP 92 Ca 0.03 -1.26 -0.41 0.00 0.71 0.00 0.00 54.79 53.85 1pkq n ASP 92 Cb 0.01 0.03 -0.03 0.00 -0.02 0.00 0.00 41.12 41.10 1pkq n ASP 92 CO 0.00 0.00 0.00 -0.70 -0.39 0.00 0.00 177.20 176.11 1pkq s GLU 93 N -0.58 4.50 0.00 -1.24 2.12 0.96 -4.73 118.70 119.73 1pkq s GLU 93 Ca 0.08 1.78 0.00 0.00 0.36 0.00 0.00 54.97 57.18 1pkq s GLU 93 Cb 0.06 -3.30 0.00 0.00 0.26 0.00 0.00 34.13 31.15 1pkq s GLU 93 CO 0.09 -0.11 0.00 0.41 -0.54 0.00 0.00 175.26 175.11 1pkq n GLY 94 N 2.59 0.68 3.85 -1.50 0.00 -0.72 -4.98 105.19 105.12 1pkq n GLY 94 Ca 0.06 -2.07 -0.32 0.00 0.00 0.00 0.00 46.02 43.68 1pkq n GLY 94 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 1pkq s GLY 95 N 0.00 2.26 0.24 -0.02 0.00 -1.26 0.40 107.32 108.93 1pkq s GLY 95 Ca 0.00 0.09 0.02 0.00 0.00 0.00 0.00 44.72 44.83 1pkq s GLY 95 CO 0.00 0.32 0.04 -0.19 0.00 0.00 0.00 173.10 173.27 1pkq s TYR 96 N -2.15 1.50 -0.06 1.90 1.51 0.39 -1.84 117.35 118.61 1pkq s TYR 96 Ca 0.56 -1.05 -0.02 0.00 -1.01 0.00 0.00 57.07 55.55 1pkq s TYR 96 Cb -0.10 -0.88 0.03 0.00 -0.11 0.00 0.00 41.96 40.90 1pkq s TYR 96 CO 0.20 -0.20 0.04 0.99 -1.11 0.00 0.00 175.55 175.47 1pkq s THR 97 N -3.60 0.09 0.19 -0.71 2.01 0.81 -1.28 115.64 113.14 1pkq s THR 97 Ca 0.32 0.28 0.05 0.00 0.31 0.00 0.00 61.69 62.65 1pkq s THR 97 Cb 0.07 -0.32 -0.04 0.00 0.01 0.00 0.00 72.50 72.22 1pkq s THR 97 CO 0.10 0.19 0.18 0.00 -0.69 0.00 0.00 174.62 174.40 1pkq s PHE 99 N -1.85 -0.53 -0.02 0.00 -0.12 -0.01 -1.84 117.98 113.62 1pkq s PHE 99 Ca 0.32 0.74 0.06 0.00 -0.05 0.00 0.00 56.93 57.99 1pkq s PHE 99 Cb -0.10 0.38 -0.01 0.00 -0.63 0.00 0.00 43.02 42.66 1pkq s PHE 99 CO 0.25 -0.63 -0.19 -0.06 -0.05 0.00 0.00 175.22 174.53 1pkq s PHE 100 N -1.95 1.71 -0.17 3.49 0.40 -1.00 -1.74 117.98 118.72 1pkq s PHE 100 Ca -0.08 -0.33 0.00 0.00 -0.60 0.00 0.00 56.93 55.92 1pkq s PHE 100 Cb -0.01 -1.10 0.04 0.00 0.51 0.00 0.00 43.02 42.46 1pkq s PHE 100 CO 0.03 -0.04 -0.09 0.50 0.70 0.00 0.00 175.22 176.32 1pkq s ARG 101 N -0.42 1.84 -0.62 0.44 6.06 0.23 -2.58 118.95 123.90 1pkq s ARG 101 Ca 0.07 -0.60 -0.10 0.00 -2.50 0.00 0.00 55.73 52.59 1pkq s ARG 101 Cb -0.08 -2.12 0.16 0.00 0.06 0.00 0.00 34.95 32.98 1pkq s ARG 101 CO -0.01 -0.37 0.51 0.34 -2.50 0.00 0.00 175.30 173.28 1pkq s ASP 102 N 1.53 5.99 0.36 -2.12 3.68 0.10 -1.86 116.67 124.36 1pkq s ASP 102 Ca 0.02 -2.33 0.00 0.00 2.13 0.00 0.00 52.55 52.36 1pkq s ASP 102 Cb -0.15 -2.07 0.00 0.00 -1.45 0.00 0.00 42.92 39.26 1pkq s ASP 102 CO -0.09 -0.61 0.00 1.41 0.13 0.00 0.00 175.17 176.01 1pkq n HIS 103 N 4.37 0.00 0.56 -5.34 8.25 -1.26 -0.31 115.22 121.50 1pkq n HIS 103 Ca 0.01 0.00 0.06 0.00 -0.26 0.00 0.00 57.72 57.54 1pkq n HIS 103 Cb 0.42 0.00 0.03 0.00 1.12 0.00 0.00 29.99 31.56 1pkq n HIS 103 CO 0.00 0.00 0.00 0.45 0.64 0.00 0.00 176.34 177.43 1pkq n SER 104 N 4.71 1.76 -4.77 0.41 2.88 -1.26 -4.96 113.62 112.38 1pkq n SER 104 Ca 0.00 -1.38 -0.36 0.00 -1.33 0.00 0.00 58.87 55.80 1pkq n SER 104 Cb 0.00 0.24 -0.07 0.00 -0.75 0.00 0.00 64.21 63.63 1pkq n SER 104 CO 0.00 0.00 0.00 -0.47 -1.23 0.00 0.00 175.04 173.34 1pkq s TYR 105 N -1.36 3.50 -0.18 0.66 5.04 0.58 -5.09 117.35 120.49 1pkq s TYR 105 Ca 0.13 0.52 -0.04 0.00 -2.44 0.00 0.00 57.07 55.24 1pkq s TYR 105 Cb 0.11 -2.18 0.09 0.00 0.35 0.00 0.00 41.96 40.32 1pkq s TYR 105 CO 0.24 0.41 0.28 -1.14 -1.34 0.00 0.00 175.55 174.00 1pkq s GLN 106 N -0.05 0.21 0.32 4.97 0.74 -1.26 0.03 119.66 124.61 1pkq s GLN 106 Ca 0.14 0.54 0.09 0.00 0.05 0.00 0.00 55.36 56.18 1pkq s GLN 106 Cb -0.12 -0.49 -0.04 0.00 1.10 0.00 0.00 33.01 33.45 1pkq s GLN 106 CO 0.03 -0.47 0.07 -1.21 -0.55 0.00 0.00 175.29 173.16 1pkq s GLU 107 N 2.42 2.29 0.16 1.67 0.41 -1.07 -4.99 118.70 119.59 1pkq s GLU 107 Ca 0.05 -1.55 -0.03 0.00 -0.41 0.00 0.00 54.97 53.03 1pkq s GLU 107 Cb -0.14 -2.12 -0.03 0.00 -1.78 0.00 0.00 34.13 30.06 1pkq s GLU 107 CO -0.11 0.19 0.13 -1.21 -0.49 0.00 0.00 175.26 173.77 1pkq s GLU 108 N -3.77 1.05 0.01 1.61 2.02 -1.26 -2.37 118.70 115.99 1pkq s GLU 108 Ca 0.35 -1.44 -0.01 0.00 0.02 0.00 0.00 54.97 53.90 1pkq s GLU 108 Cb -0.03 0.28 -0.01 0.00 0.10 0.00 0.00 34.13 34.47 1pkq s GLU 108 CO 0.21 -0.33 0.00 0.00 0.02 0.00 0.00 175.26 175.16 1pkq s ALA 109 N -4.06 0.02 0.01 5.21 0.00 -0.77 -4.52 121.76 117.65 1pkq s ALA 109 Ca 0.27 -0.22 -0.17 0.00 0.00 0.00 0.00 51.96 51.83 1pkq s ALA 109 Cb 0.06 0.05 -0.06 0.00 0.00 0.00 0.00 23.12 23.18 1pkq s ALA 109 CO 0.04 -0.08 0.48 0.00 0.00 0.00 0.00 175.76 176.21 1pkq s ALA 110 N -0.63 3.61 0.03 0.00 0.00 -1.26 -1.98 121.76 121.53 1pkq s ALA 110 Ca -0.07 -0.11 0.04 0.00 0.00 0.00 0.00 51.96 51.81 1pkq s ALA 110 Cb -0.04 -2.53 -0.02 0.00 0.00 0.00 0.00 23.12 20.52 1pkq s ALA 110 CO -0.00 0.36 -0.11 0.08 0.00 0.00 0.00 175.76 176.09 1pkq s VAL 111 N -0.76 0.83 0.06 0.00 1.01 -0.40 -4.76 120.40 116.38 1pkq s VAL 111 Ca 0.26 -0.89 0.06 0.00 0.00 0.00 0.00 61.98 61.42 1pkq s VAL 111 Cb -0.17 -0.78 -0.03 0.00 0.00 0.00 0.00 36.38 35.40 1pkq s VAL 111 CO 0.15 -0.08 -0.17 -0.70 0.00 0.00 0.00 175.10 174.30 1pkq s GLU 112 N -1.08 1.01 -0.05 2.72 2.12 -1.26 0.15 118.70 122.30 1pkq s GLU 112 Ca -0.02 -0.93 0.05 0.00 0.36 0.00 0.00 54.97 54.44 1pkq s GLU 112 Cb -0.07 -1.09 -0.02 0.00 0.26 0.00 0.00 34.13 33.21 1pkq s GLU 112 CO 0.01 0.26 -0.20 -1.17 -0.54 0.00 0.00 175.26 173.62 1pkq s LEU 113 N -1.48 2.37 -0.32 2.70 2.96 0.16 -1.82 118.68 123.26 1pkq s LEU 113 Ca 0.02 -0.36 -0.04 0.00 -0.22 0.00 0.00 54.13 53.54 1pkq s LEU 113 Cb -0.09 -1.45 0.05 0.00 0.50 0.00 0.00 46.19 45.19 1pkq s LEU 113 CO 0.02 0.30 0.05 -0.75 -1.32 0.00 0.00 176.35 174.65 1pkq s LYS 114 N -0.50 2.51 -0.37 1.98 2.47 0.46 -1.75 119.74 124.55 1pkq s LYS 114 Ca 0.06 -1.23 -0.15 0.00 -1.56 0.00 0.00 55.97 53.10 1pkq s LYS 114 Cb -0.11 -3.30 -0.00 0.00 -1.46 0.00 0.00 37.83 32.95 1pkq s LYS 114 CO 0.01 -0.64 0.34 0.08 0.16 0.00 0.00 175.35 175.30 1pkq s VAL 115 N 1.32 5.20 0.05 4.02 1.01 -1.26 -1.13 120.40 129.60 1pkq s VAL 115 Ca -0.04 -0.19 0.08 0.00 0.00 0.00 0.00 61.98 61.83 1pkq s VAL 115 Cb -0.20 -3.85 -0.03 0.00 0.00 0.00 0.00 36.38 32.30 1pkq s VAL 115 CO 0.01 -0.16 -0.24 -0.70 0.00 0.00 0.00 175.10 174.01 1pkq s GLU 116 N 1.92 1.59 -0.06 2.72 2.12 0.98 -4.89 118.70 123.08 1pkq s GLU 116 Ca 0.09 -1.03 0.04 0.00 0.36 0.00 0.00 54.97 54.43 1pkq s GLU 116 Cb -0.17 -1.75 0.00 0.00 0.26 0.00 0.00 34.13 32.47 1pkq s GLU 116 CO 0.11 0.45 -0.17 0.16 -0.54 0.00 0.00 175.26 175.28 1pkq s ASP 117 N -1.23 2.18 0.00 -1.70 1.47 -1.26 0.34 116.67 116.47 1pkq s ASP 117 Ca 0.10 -0.37 0.31 0.00 1.18 0.00 0.00 52.55 53.77 1pkq s ASP 117 Cb -0.09 -0.76 1.65 0.00 -0.34 0.00 0.00 42.92 43.38 1pkq s ASP 117 CO 0.02 0.12 2.08 -2.65 0.68 0.00 0.00 175.17 175.43