#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1pkq s SER 1 N 0.00 4.37 0.00 1.61 1.04 -1.26 -4.92 113.70 114.55 1pkq s SER 1 Ca 0.00 -1.63 0.06 0.00 0.48 0.00 0.00 55.95 54.86 1pkq s SER 1 Cb 0.00 -1.42 0.36 0.00 0.10 0.00 0.00 66.02 65.06 1pkq s SER 1 CO 0.00 -0.29 0.80 0.61 0.98 0.00 0.00 173.24 175.34 1pkq n GLY 1 N 4.47 -0.46 3.55 7.32 0.00 -1.26 -4.73 105.19 114.08 1pkq n GLY 1 Ca -0.06 -0.04 -0.45 0.00 0.00 0.00 0.00 46.02 45.46 1pkq n GLY 1 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1pkq n GLN 2 N -0.71 1.69 -4.33 1.61 10.64 -1.26 -4.92 117.38 120.10 1pkq n GLN 2 Ca 0.05 0.46 -0.23 0.00 -1.83 0.00 0.00 57.00 55.44 1pkq n GLN 2 Cb 0.02 -2.99 -0.08 0.00 -0.86 0.00 0.00 30.24 26.33 1pkq n GLN 2 CO 0.00 0.00 0.00 -0.59 -1.83 0.00 0.00 177.06 174.64 1pkq s PHE 3 N 7.97 2.59 -0.09 2.61 -0.12 -1.26 -4.88 117.98 124.79 1pkq s PHE 3 Ca 1.04 -0.28 -0.05 0.00 -0.05 0.00 0.00 56.93 57.58 1pkq s PHE 3 Cb -0.50 -1.20 -0.04 0.00 -0.63 0.00 0.00 43.02 40.65 1pkq s PHE 3 CO 0.40 0.62 0.13 0.50 -0.05 0.00 0.00 175.22 176.81 1pkq s ARG 4 N -3.65 3.38 -0.13 1.99 3.52 -1.01 -4.77 118.95 118.28 1pkq s ARG 4 Ca 0.32 -0.21 -0.12 0.00 -0.13 0.00 0.00 55.73 55.59 1pkq s ARG 4 Cb -0.05 -3.12 -0.05 0.00 -1.56 0.00 0.00 34.95 30.17 1pkq s ARG 4 CO 0.19 0.75 0.27 0.08 -0.81 0.00 0.00 175.30 175.78 1pkq s VAL 5 N -1.07 5.30 -0.03 7.11 1.01 -1.26 -1.47 120.40 129.99 1pkq s VAL 5 Ca 0.17 0.51 0.07 0.00 0.00 0.00 0.00 61.98 62.73 1pkq s VAL 5 Cb -0.12 -3.59 -0.02 0.00 0.00 0.00 0.00 36.38 32.65 1pkq s VAL 5 CO 0.07 0.47 -0.24 -0.63 0.00 0.00 0.00 175.10 174.76 1pkq s ILE 6 N -0.08 1.93 0.18 2.22 1.01 0.36 -4.57 121.20 122.25 1pkq s ILE 6 Ca 0.17 -1.03 0.01 0.00 0.00 0.00 0.00 60.65 59.79 1pkq s ILE 6 Cb -0.13 -1.61 -0.00 0.00 0.01 0.00 0.00 42.46 40.73 1pkq s ILE 6 CO 0.05 0.54 0.02 0.61 0.00 0.00 0.00 174.94 176.16 1pkq n GLY 7 N 2.59 3.90 0.27 6.18 0.00 -1.26 -1.93 105.19 114.93 1pkq n GLY 7 Ca -0.16 -2.18 -0.07 0.00 0.00 0.00 0.00 46.02 43.61 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 -0.44 -0.28 0.00 1.61 -0.02 -1.25 -4.81 135.00 129.80 1pkq n PRO 8 Ca -0.06 1.05 0.00 0.00 -2.02 0.00 0.00 63.50 62.47 1pkq n PRO 8 Cb 0.24 -1.54 0.00 0.00 -0.02 0.00 0.00 33.50 32.18 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 -1.16 0.13 3.41 -1.23 0.00 -1.26 -5.00 105.19 100.08 1pkq n GLY 9 Ca 0.01 0.00 -0.15 0.00 0.00 0.00 0.00 46.02 45.88 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 -2.00 -0.47 0.68 1.61 -3.43 -1.26 -5.16 115.29 105.26 1pkq s HIS 10 Ca 0.00 0.69 -0.17 0.00 -0.80 0.00 0.00 55.06 54.78 1pkq s HIS 10 Cb 0.00 0.32 -0.01 0.00 -1.43 0.00 0.00 32.58 31.46 1pkq s HIS 10 CO 0.00 -0.58 0.97 -2.30 -2.00 0.00 0.00 174.74 170.82 1pkq n PRO 11 N 0.76 0.65 -4.10 -0.38 -0.02 -1.26 -4.83 135.00 125.82 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 0.58 -2.21 -0.09 0.00 -0.02 0.00 0.00 33.50 31.76 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 -1.70 4.74 0.04 4.25 1.01 -0.87 -4.93 121.20 123.74 1pkq s ILE 12 Ca 0.75 -0.06 -0.00 0.00 0.00 0.00 0.00 60.65 61.33 1pkq s ILE 12 Cb -0.37 -3.09 -0.04 0.00 0.01 0.00 0.00 42.46 38.98 1pkq s ILE 12 CO 0.49 0.53 0.17 -0.13 0.00 0.00 0.00 174.94 176.00 1pkq s ARG 13 N -0.19 3.33 -0.21 2.79 1.81 -1.26 0.45 118.95 125.67 1pkq s ARG 13 Ca 0.07 -0.46 -0.27 0.00 -1.72 0.00 0.00 55.73 53.36 1pkq s ARG 13 Cb -0.12 -2.99 0.08 0.00 -0.45 0.00 0.00 34.95 31.47 1pkq s ARG 13 CO 0.01 0.62 0.77 0.00 -0.68 0.00 0.00 175.30 176.02 1pkq s ALA 14 N -1.43 -1.81 0.30 2.13 0.00 -1.05 -4.95 121.76 114.94 1pkq s ALA 14 Ca 0.32 1.79 -0.21 0.00 0.00 0.00 0.00 51.96 53.86 1pkq s ALA 14 Cb -0.13 -0.86 -0.09 0.00 0.00 0.00 0.00 23.12 22.04 1pkq s ALA 14 CO 0.24 -0.33 0.82 -0.51 0.00 0.00 0.00 175.76 175.98 1pkq s LEU 15 N -0.16 4.24 0.89 0.00 2.01 -1.26 -1.68 118.68 122.72 1pkq s LEU 15 Ca -0.03 1.56 -0.15 0.00 0.01 0.00 0.00 54.13 55.51 1pkq s LEU 15 Cb -0.03 -3.92 -0.06 0.00 0.01 0.00 0.00 46.19 42.18 1pkq s LEU 15 CO 0.03 -0.09 -0.06 0.52 1.01 0.00 0.00 176.35 177.76 1pkq n VAL 16 N 0.32 0.34 -1.36 -1.59 0.31 -0.78 -1.80 118.33 113.77 1pkq n VAL 16 Ca 0.01 -0.37 -0.12 0.00 -0.01 0.00 0.00 64.34 63.86 1pkq n VAL 16 Cb 0.51 -0.36 -0.05 0.00 -0.91 0.00 0.00 33.84 33.03 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 2.34 1.08 0.00 2.92 0.00 0.00 -4.87 105.19 106.67 1pkq n GLY 17 Ca 0.04 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.06 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 -0.36 0.73 -4.95 1.61 -0.08 -0.74 -4.26 116.55 108.49 1pkq n ASP 18 Ca -0.12 -0.48 -0.25 0.00 -1.51 0.00 0.00 54.79 52.43 1pkq n ASP 18 Cb 0.39 0.00 -0.03 0.00 2.34 0.00 0.00 41.12 43.82 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 0.21 3.46 0.01 -0.67 2.56 -1.26 -1.68 118.70 121.33 1pkq s GLU 19 Ca 0.00 -0.56 0.00 0.00 0.00 0.00 0.00 54.97 54.41 1pkq s GLU 19 Cb 0.00 -2.88 -0.01 0.00 2.00 0.00 0.00 34.13 33.24 1pkq s GLU 19 CO 0.00 0.43 -0.02 0.00 -0.56 0.00 0.00 175.26 175.11 1pkq s ALA 20 N -1.90 0.10 -0.08 6.30 0.00 -0.84 -4.80 121.76 120.54 1pkq s ALA 20 Ca 0.36 -0.26 -0.00 0.00 0.00 0.00 0.00 51.96 52.05 1pkq s ALA 20 Cb -0.10 0.05 0.02 0.00 0.00 0.00 0.00 23.12 23.09 1pkq s ALA 20 CO 0.29 -0.05 -0.04 -1.21 0.00 0.00 0.00 175.76 174.75 1pkq s GLU 21 N -0.60 1.08 -0.25 0.00 2.02 -1.25 -1.02 118.70 118.68 1pkq s GLU 21 Ca -0.06 -0.10 -0.04 0.00 0.02 0.00 0.00 54.97 54.79 1pkq s GLU 21 Cb -0.04 -1.23 0.00 0.00 0.10 0.00 0.00 34.13 32.96 1pkq s GLU 21 CO -0.00 -0.24 -0.02 -0.51 0.02 0.00 0.00 175.26 174.51 1pkq s LEU 22 N 1.65 3.21 0.07 1.80 1.43 0.41 -4.91 118.68 122.34 1pkq s LEU 22 Ca 0.02 -0.59 -0.12 0.00 -1.03 0.00 0.00 54.13 52.41 1pkq s LEU 22 Cb -0.13 -1.76 -0.06 0.00 0.03 0.00 0.00 46.19 44.28 1pkq s LEU 22 CO -0.05 -0.09 0.42 -2.84 0.23 0.00 0.00 176.35 174.02 1pkq s PRO 23 N 1.45 3.82 -0.15 1.29 0.02 -1.26 0.46 135.00 140.64 1pkq s PRO 23 Ca 0.04 0.27 -0.12 0.00 0.02 0.00 0.00 61.00 61.20 1pkq s PRO 23 Cb -0.16 -3.04 0.04 0.00 0.02 0.00 0.00 34.50 31.37 1pkq s PRO 23 CO -0.02 0.58 0.38 0.00 -0.33 0.00 0.00 177.00 177.61 1pkq s ARG 25 N 0.42 1.29 0.02 0.00 3.03 -0.81 -1.98 118.95 120.91 1pkq s ARG 25 Ca -0.02 -0.96 0.01 0.00 2.03 0.00 0.00 55.73 56.80 1pkq s ARG 25 Cb -0.04 0.47 -0.04 0.00 -1.03 0.00 0.00 34.95 34.31 1pkq s ARG 25 CO -0.02 -0.52 0.03 0.96 -1.13 0.00 0.00 175.30 174.62 1pkq s ILE 26 N -3.90 4.34 -0.04 4.99 -4.36 -0.61 -0.49 121.20 121.13 1pkq s ILE 26 Ca 0.11 -0.61 -0.01 0.00 -0.26 0.00 0.00 60.65 59.88 1pkq s ILE 26 Cb 0.01 -2.98 0.03 0.00 1.25 0.00 0.00 42.46 40.76 1pkq s ILE 26 CO -0.02 0.31 0.03 -0.94 0.24 0.00 0.00 174.94 174.55 1pkq s SER 27 N -1.78 0.99 0.46 4.36 1.04 -0.54 -2.48 113.70 115.75 1pkq s SER 27 Ca 0.22 0.00 -0.24 0.00 0.48 0.00 0.00 55.95 56.42 1pkq s SER 27 Cb -0.12 -0.24 -0.08 0.00 0.10 0.00 0.00 66.02 65.68 1pkq s SER 27 CO 0.13 -0.19 1.19 -2.65 0.98 0.00 0.00 173.24 172.71 1pkq n PRO 28 N 4.86 1.63 -2.54 4.02 -0.02 -1.26 -2.40 135.00 139.29 1pkq n PRO 28 Ca -0.12 0.59 -0.35 0.00 -2.02 0.00 0.00 63.50 61.60 1pkq n PRO 28 Cb 0.50 -2.31 -0.04 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 -0.73 2.59 0.17 -1.23 0.00 -1.03 -4.93 107.32 102.15 1pkq s GLY 29 Ca 0.65 0.65 -0.24 0.00 0.00 0.00 0.00 44.72 45.78 1pkq s GLY 29 CO 0.55 1.00 0.74 -1.59 0.00 0.00 0.00 173.10 173.80 1pkq s LYS 30 N -2.99 1.35 -0.73 2.90 -2.85 -1.19 -4.88 119.74 111.36 1pkq s LYS 30 Ca 0.64 -0.63 -0.26 0.00 -1.00 0.00 0.00 55.97 54.72 1pkq s LYS 30 Cb -0.18 0.53 -0.13 0.00 -2.06 0.00 0.00 37.83 35.99 1pkq s LYS 30 CO 0.23 -0.61 2.42 -1.71 0.10 0.00 0.00 175.35 175.78 1pkq n ASN 31 N -0.40 1.91 -1.70 0.03 5.15 -1.15 -2.14 115.26 116.97 1pkq n ASN 31 Ca -0.10 -1.28 -0.11 0.00 -0.60 0.00 0.00 54.58 52.49 1pkq n ASN 31 Cb 0.62 -1.65 0.03 0.00 -0.53 0.00 0.00 39.78 38.26 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 18.13 4.51 0.08 5.20 0.00 -0.90 -4.35 120.51 143.17 1pkq n ALA 32 Ca 0.45 -1.13 -0.21 0.00 0.00 0.00 0.00 53.44 52.54 1pkq n ALA 32 Cb 0.45 -1.24 -0.15 0.00 0.00 0.00 0.00 19.45 18.52 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 1.45 0.00 0.00 2.02 -1.87 -3.33 112.91 112.03 1pkq h THR 33 Ca 0.21 -2.57 -0.13 0.00 0.77 0.00 0.00 66.41 64.69 1pkq h THR 33 Cb 1.10 3.14 -0.02 0.00 -1.74 0.00 0.00 68.15 70.63 1pkq h THR 33 CO 0.50 0.74 -0.64 1.23 0.37 0.00 0.00 175.52 177.73 1pkq h GLY 34 N -0.22 0.00 -1.28 2.16 0.00 -1.98 -3.37 103.07 98.38 1pkq h GLY 34 Ca -0.17 0.00 -0.42 0.00 0.00 0.00 0.00 47.33 46.73 1pkq h GLY 34 CO 0.19 0.00 -0.61 1.03 0.00 0.00 0.00 176.54 177.15 1pkq n MET 35 N -3.22 -2.29 -4.15 4.80 2.81 -1.25 -4.17 117.12 109.64 1pkq n MET 35 Ca 0.01 -0.65 -0.34 0.00 -1.81 0.00 0.00 57.70 54.90 1pkq n MET 35 Cb 0.77 -1.86 -0.11 0.00 -0.71 0.00 0.00 33.22 31.31 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 -3.88 3.78 0.06 0.03 2.12 -1.11 -4.38 118.70 115.32 1pkq s GLU 36 Ca 0.60 -0.45 0.06 0.00 0.36 0.00 0.00 54.97 55.55 1pkq s GLU 36 Cb -0.16 -3.09 -0.03 0.00 0.26 0.00 0.00 34.13 31.11 1pkq s GLU 36 CO 0.63 0.19 -0.17 0.08 -0.54 0.00 0.00 175.26 175.45 1pkq s VAL 37 N 0.55 1.36 0.08 3.70 1.01 -0.56 0.46 120.40 127.01 1pkq s VAL 37 Ca 0.00 -1.20 -0.27 0.00 0.00 0.00 0.00 61.98 60.52 1pkq s VAL 37 Cb -0.14 -1.23 0.08 0.00 0.00 0.00 0.00 36.38 35.10 1pkq s VAL 37 CO 0.02 0.01 1.04 -0.83 0.00 0.00 0.00 175.10 175.34 1pkq s GLY 38 N -1.38 -0.30 0.02 4.51 0.00 -0.61 -1.28 107.32 108.28 1pkq s GLY 38 Ca 0.03 0.40 0.05 0.00 0.00 0.00 0.00 44.72 45.20 1pkq s GLY 38 CO 0.02 0.08 -0.14 -0.98 0.00 0.00 0.00 173.10 172.08 1pkq s TRP 39 N -3.02 1.26 0.05 1.90 0.52 -0.51 -1.09 118.94 118.05 1pkq s TRP 39 Ca 0.12 -0.31 0.09 0.00 0.02 0.00 0.00 56.10 56.02 1pkq s TRP 39 Cb 0.00 -0.77 -0.03 0.00 -1.15 0.00 0.00 33.47 31.52 1pkq s TRP 39 CO -0.01 0.02 -0.26 0.71 0.02 0.00 0.00 176.95 177.44 1pkq s TYR 40 N -0.63 2.24 -0.70 -1.98 1.51 0.15 -0.60 117.35 117.33 1pkq s TYR 40 Ca 0.03 -0.41 -0.22 0.00 -1.01 0.00 0.00 57.07 55.47 1pkq s TYR 40 Cb -0.07 -1.34 0.08 0.00 -0.11 0.00 0.00 41.96 40.52 1pkq s TYR 40 CO 0.01 0.13 1.00 0.50 -1.11 0.00 0.00 175.55 176.07 1pkq s ARG 41 N -1.26 3.18 0.00 -0.62 3.00 0.12 -0.23 118.95 123.14 1pkq s ARG 41 Ca 0.11 -0.94 0.00 0.00 -1.00 0.00 0.00 55.73 53.90 1pkq s ARG 41 Cb -0.10 -4.33 0.00 0.00 0.00 0.00 0.00 34.95 30.52 1pkq s ARG 41 CO 0.02 -1.83 0.00 0.45 0.00 0.00 0.00 175.30 173.94 1pkq n SER 42 N 7.63 0.00 0.00 -2.12 2.88 -0.85 -3.27 113.62 117.89 1pkq n SER 42 Ca 0.00 0.00 0.00 0.00 -1.33 0.00 0.00 58.87 57.54 1pkq n SER 42 Cb 0.46 0.00 0.00 0.00 -0.75 0.00 0.00 64.21 63.92 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 -2.55 0.00 -1.14 -1.46 -0.02 -1.26 -3.34 135.00 125.22 1pkq n PRO 43 Ca 0.00 0.47 -0.19 0.00 -2.02 0.00 0.00 63.50 61.76 1pkq n PRO 43 Cb 0.00 -1.11 0.20 0.00 -0.02 0.00 0.00 33.50 32.57 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 -1.27 2.73 -4.12 6.00 3.01 -1.24 -4.95 117.46 117.62 1pkq n PHE 44 Ca 0.00 -1.71 -0.32 0.00 1.01 0.00 0.00 57.45 56.43 1pkq n PHE 44 Cb 0.00 -0.85 -0.02 0.00 -0.01 0.00 0.00 39.48 38.59 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 -0.98 -2.16 -4.78 4.37 7.64 -1.20 -4.93 113.62 111.57 1pkq n SER 45 Ca 0.54 -1.01 -0.36 0.00 1.01 0.00 0.00 58.87 59.05 1pkq n SER 45 Cb 1.55 -2.88 -0.03 0.00 -1.01 0.00 0.00 64.21 61.84 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 -6.80 3.97 -0.36 1.43 0.52 -1.24 -4.70 118.95 111.78 1pkq s ARG 46 Ca 0.45 1.53 -0.27 0.00 -0.52 0.00 0.00 55.73 56.92 1pkq s ARG 46 Cb -0.24 -2.39 0.02 0.00 0.52 0.00 0.00 34.95 32.86 1pkq s ARG 46 CO 0.91 -0.31 0.98 0.08 0.02 0.00 0.00 175.30 176.98 1pkq s VAL 47 N -1.72 4.55 -0.04 3.52 1.01 -1.26 0.15 120.40 126.61 1pkq s VAL 47 Ca 0.62 1.36 -0.10 0.00 0.00 0.00 0.00 61.98 63.85 1pkq s VAL 47 Cb -0.22 -4.37 -0.31 0.00 0.00 0.00 0.00 36.38 31.49 1pkq s VAL 47 CO 0.27 -0.54 0.71 0.58 0.00 0.00 0.00 175.10 176.12 1pkq h VAL 48 N 5.81 0.98 -1.80 2.92 2.07 -1.19 0.10 116.25 125.15 1pkq h VAL 48 Ca -0.22 -2.56 0.02 0.00 0.82 0.00 0.00 66.70 64.76 1pkq h VAL 48 Cb 1.07 2.78 -0.24 0.00 -1.52 0.00 0.00 31.29 33.39 1pkq h VAL 48 CO 1.00 0.85 0.26 -2.28 0.02 0.00 0.00 177.57 177.42 1pkq s HIS 49 N -2.58 -0.70 -0.08 1.57 2.46 -1.21 -4.80 115.29 109.94 1pkq s HIS 49 Ca -0.15 1.60 -0.01 0.00 0.47 0.00 0.00 55.06 56.98 1pkq s HIS 49 Cb 0.05 0.37 0.03 0.00 -0.13 0.00 0.00 32.58 32.90 1pkq s HIS 49 CO 0.86 -0.34 -0.03 -1.17 -2.47 0.00 0.00 174.74 171.59 1pkq s LEU 50 N 0.66 0.92 -0.19 8.88 1.98 -1.26 -1.42 118.68 128.25 1pkq s LEU 50 Ca -0.02 -0.17 -0.03 0.00 -2.89 0.00 0.00 54.13 51.03 1pkq s LEU 50 Cb -0.05 -0.59 -0.01 0.00 0.66 0.00 0.00 46.19 46.20 1pkq s LEU 50 CO -0.07 -0.14 -0.08 -0.47 -1.89 0.00 0.00 176.35 173.70 1pkq s TYR 51 N 1.70 2.91 -0.17 5.38 5.04 -0.40 0.13 117.35 131.94 1pkq s TYR 51 Ca 0.02 -0.83 -0.16 0.00 -2.44 0.00 0.00 57.07 53.67 1pkq s TYR 51 Cb -0.13 -2.01 0.05 0.00 0.35 0.00 0.00 41.96 40.22 1pkq s TYR 51 CO -0.05 -0.41 0.46 0.50 -1.34 0.00 0.00 175.55 174.70 1pkq s ARG 52 N 1.04 0.53 -1.92 4.97 3.52 0.10 -1.50 118.95 125.69 1pkq s ARG 52 Ca 0.00 0.65 0.00 0.00 -0.13 0.00 0.00 55.73 56.25 1pkq s ARG 52 Cb -0.15 0.24 0.00 0.00 -1.56 0.00 0.00 34.95 33.49 1pkq s ARG 52 CO -0.01 -0.07 0.00 0.09 -0.81 0.00 0.00 175.30 174.50 1pkq n ASN 53 N 2.92 -5.52 0.00 -2.12 5.03 -1.26 -2.15 115.26 112.17 1pkq n ASN 53 Ca -0.14 0.26 0.00 0.00 0.87 0.00 0.00 54.58 55.57 1pkq n ASN 53 Cb 0.57 -4.66 0.00 0.00 -1.02 0.00 0.00 39.78 34.66 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 -0.76 2.89 3.42 7.41 0.00 -1.26 -5.05 105.19 111.85 1pkq n GLY 54 Ca -0.21 0.00 -0.23 0.00 0.00 0.00 0.00 46.02 45.58 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 -0.88 1.54 -0.07 1.61 -2.85 -0.91 -5.10 119.74 113.08 1pkq s LYS 55 Ca 0.00 -1.66 -0.30 0.00 -1.00 0.00 0.00 55.97 53.02 1pkq s LYS 55 Cb 0.00 -1.59 -0.03 0.00 -2.06 0.00 0.00 37.83 34.15 1pkq s LYS 55 CO 0.00 0.30 1.14 -0.51 0.10 0.00 0.00 175.35 176.38 1pkq s ASP 56 N -3.26 7.11 -0.83 0.03 1.11 -1.26 -0.72 116.67 118.85 1pkq s ASP 56 Ca 0.25 1.73 -0.21 0.00 0.18 0.00 0.00 52.55 54.50 1pkq s ASP 56 Cb -0.05 -2.56 0.09 0.00 1.07 0.00 0.00 42.92 41.48 1pkq s ASP 56 CO 0.12 -0.54 1.11 -1.10 1.18 0.00 0.00 175.17 175.94 1pkq s GLN 57 N 2.13 3.40 0.15 8.23 -1.52 0.34 -4.81 119.66 127.57 1pkq s GLN 57 Ca 0.53 -1.28 0.01 0.00 -1.95 0.00 0.00 55.36 52.68 1pkq s GLN 57 Cb -0.23 -4.69 -0.04 0.00 -0.22 0.00 0.00 33.01 27.84 1pkq s GLN 57 CO 0.21 -1.86 1.35 -0.44 -0.25 0.00 0.00 175.29 174.30 1pkq h ASP 58 N 9.28 0.28 0.00 5.90 5.19 -1.93 -3.09 116.42 132.06 1pkq h ASP 58 Ca -0.02 -0.24 0.00 0.00 -0.62 0.00 0.00 57.03 56.15 1pkq h ASP 58 Cb 1.04 -0.09 0.00 0.00 0.18 0.00 0.00 39.33 40.46 1pkq h ASP 58 CO 1.18 1.05 0.00 0.00 -3.12 0.00 0.00 179.24 178.35 1pkq n ALA 59 N -2.47 2.35 -1.46 3.45 0.00 -1.26 -3.18 120.51 117.94 1pkq n ALA 59 Ca -0.04 -0.08 0.07 0.00 0.00 0.00 0.00 53.44 53.39 1pkq n ALA 59 Cb 0.83 -1.20 0.17 0.00 0.00 0.00 0.00 19.45 19.24 1pkq n ALA 59 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.50 177.89 1pkq n GLU 60 N -0.75 1.34 -4.42 0.00 1.02 -1.17 -5.03 120.64 111.62 1pkq n GLU 60 Ca 0.09 -2.88 -0.25 0.00 -0.02 0.00 0.00 57.16 54.10 1pkq n GLU 60 Cb 0.04 -1.45 -0.11 0.00 -0.02 0.00 0.00 31.44 29.90 1pkq n GLU 60 CO 0.00 0.00 0.00 1.14 1.18 0.00 0.00 177.13 179.45 1pkq s GLN 61 N -2.82 1.53 0.29 3.49 -2.07 -1.19 -4.82 119.66 114.07 1pkq s GLN 61 Ca 0.34 -1.59 -0.30 0.00 -1.82 0.00 0.00 55.36 51.99 1pkq s GLN 61 Cb 0.32 -1.72 -0.11 0.00 -1.09 0.00 0.00 33.01 30.41 1pkq s GLN 61 CO -0.03 0.35 1.58 0.00 -1.32 0.00 0.00 175.29 175.87 1pkq s ALA 62 N -2.05 3.74 0.45 2.60 0.00 0.02 -4.84 121.76 121.68 1pkq s ALA 62 Ca 0.23 1.56 0.25 0.00 0.00 0.00 0.00 51.96 54.00 1pkq s ALA 62 Cb -0.06 -3.64 1.27 0.00 0.00 0.00 0.00 23.12 20.68 1pkq s ALA 62 CO 0.11 -0.97 1.79 -1.35 0.00 0.00 0.00 175.76 175.33 1pkq h PRO 63 N 4.82 0.24 0.00 0.00 0.11 -1.96 0.12 132.00 135.33 1pkq h PRO 63 Ca -0.47 -0.01 0.00 0.00 0.11 0.00 0.00 66.00 65.63 1pkq h PRO 63 Cb 1.22 -0.05 0.00 0.00 0.11 0.00 0.00 31.00 32.28 1pkq h PRO 63 CO 0.79 0.16 0.00 0.93 -0.21 0.00 0.00 178.00 179.67 1pkq h GLU 64 N 0.24 0.00 -0.01 1.05 3.07 -1.95 -2.88 114.58 114.10 1pkq h GLU 64 Ca 0.58 0.00 0.00 0.00 -0.50 0.00 0.00 59.36 59.44 1pkq h GLU 64 Cb 1.75 0.00 0.00 0.00 -0.84 0.00 0.00 28.75 29.66 1pkq h GLU 64 CO -0.19 0.00 -0.40 0.66 -1.40 0.00 0.00 179.01 177.68 1pkq n TYR 65 N -2.57 0.00 -1.65 4.33 4.01 0.43 -4.96 117.16 116.75 1pkq n TYR 65 Ca -0.01 0.00 -0.50 0.00 -0.16 0.00 0.00 57.90 57.23 1pkq n TYR 65 Cb 0.10 0.00 -0.05 0.00 -0.31 0.00 0.00 39.34 39.08 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 -0.50 1.70 -1.91 -0.72 1.85 -1.09 -1.31 116.66 114.67 1pkq n ARG 66 Ca 0.05 0.62 -0.16 0.00 -1.00 0.00 0.00 57.85 57.36 1pkq n ARG 66 Cb 0.27 -2.34 -0.03 0.00 -1.05 0.00 0.00 32.46 29.31 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 3.29 0.56 0.00 2.89 0.00 -1.26 -4.85 105.19 105.82 1pkq n GLY 67 Ca 0.19 -0.26 0.00 0.00 0.00 0.00 0.00 46.02 45.95 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 5.28 -2.43 1.61 1.74 -0.43 -4.94 116.66 114.97 1pkq n ARG 68 Ca -0.17 -0.01 -0.05 0.00 -0.77 0.00 0.00 57.85 56.84 1pkq n ARG 68 Cb 0.58 -0.40 -0.01 0.00 -1.02 0.00 0.00 32.46 31.61 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 -0.76 0.00 0.00 0.55 -2.24 -1.24 -1.45 114.28 109.14 1pkq n THR 69 Ca 0.00 -0.40 0.00 0.00 -2.27 0.00 0.00 64.05 61.38 1pkq n THR 69 Cb 0.00 0.07 0.00 0.00 -2.10 0.00 0.00 70.33 68.30 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 -0.23 0.00 -4.01 -0.78 1.02 -0.80 -4.92 120.64 110.92 1pkq n GLU 70 Ca -0.03 0.00 -0.31 0.00 -0.02 0.00 0.00 57.16 56.79 1pkq n GLU 70 Cb 0.11 0.00 -0.15 0.00 -0.02 0.00 0.00 31.44 31.38 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 3.96 -0.13 -4.62 2.96 -1.26 -1.27 118.68 118.32 1pkq s LEU 71 Ca 0.00 -1.77 -0.29 0.00 -0.22 0.00 0.00 54.13 51.84 1pkq s LEU 71 Cb 0.00 -1.52 -0.07 0.00 0.50 0.00 0.00 46.19 45.10 1pkq s LEU 71 CO 0.00 -0.30 2.12 0.18 -1.32 0.00 0.00 176.35 177.03 1pkq n LEU 72 N 4.39 3.55 -1.19 -0.68 4.32 0.55 -4.85 117.00 123.09 1pkq n LEU 72 Ca -0.04 0.48 -0.00 0.00 -0.02 0.00 0.00 56.01 56.43 1pkq n LEU 72 Cb 0.42 -1.53 0.23 0.00 -1.62 0.00 0.00 43.42 40.93 1pkq n LEU 72 CO 0.21 -0.35 0.77 0.29 -1.22 0.00 0.00 177.39 177.08 1pkq n LYS 73 N 8.23 2.47 0.18 3.23 5.02 -1.26 -2.95 118.16 133.08 1pkq n LYS 73 Ca 0.27 -3.02 -0.14 0.00 -2.02 0.00 0.00 58.31 53.39 1pkq n LYS 73 Cb 0.42 -1.89 -0.07 0.00 -0.02 0.00 0.00 35.03 33.47 1pkq n LYS 73 CO 0.00 0.00 0.00 1.49 -0.52 0.00 0.00 177.40 178.37 1pkq h GLU 74 N 1.46 -0.57 -1.51 1.97 4.81 -1.90 -3.10 114.58 115.74 1pkq h GLU 74 Ca 0.16 0.04 -0.65 0.00 -0.13 0.00 0.00 59.36 58.78 1pkq h GLU 74 Cb 1.71 0.13 -0.37 0.00 0.63 0.00 0.00 28.75 30.85 1pkq h GLU 74 CO 0.40 -0.38 -0.08 -1.13 -0.73 0.00 0.00 179.01 177.09 1pkq n SER 75 N -5.40 5.83 0.11 1.04 3.41 -1.26 -4.69 113.62 112.66 1pkq n SER 75 Ca -0.09 -3.77 -0.03 0.00 -0.26 0.00 0.00 58.87 54.73 1pkq n SER 75 Cb 0.31 -0.67 0.17 0.00 -0.26 0.00 0.00 64.21 63.76 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 2.22 1.37 0.00 -1.33 2.10 -1.39 0.20 117.51 120.69 1pkq h ILE 76 Ca 0.42 -1.86 0.00 0.00 1.08 0.00 0.00 64.86 64.50 1pkq h ILE 76 Cb 0.73 1.94 0.00 0.00 -1.09 0.00 0.00 36.82 38.40 1pkq h ILE 76 CO 1.07 0.54 0.00 0.61 -1.08 0.00 0.00 178.15 179.30 1pkq n GLY 77 N 0.11 -0.44 0.24 8.18 0.00 -1.26 0.50 105.19 112.51 1pkq n GLY 77 Ca -0.02 -0.08 0.06 0.00 0.00 0.00 0.00 46.02 45.97 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 -0.97 2.12 -0.70 1.61 4.07 -0.53 -2.94 120.64 123.29 1pkq n GLU 78 Ca 0.10 -0.59 0.00 0.00 -0.06 0.00 0.00 57.16 56.61 1pkq n GLU 78 Cb 0.05 -1.12 0.00 0.00 -0.06 0.00 0.00 31.44 30.30 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 0.99 0.57 3.43 8.31 0.00 0.18 -3.16 105.19 115.51 1pkq n GLY 79 Ca 0.05 -0.72 -0.33 0.00 0.00 0.00 0.00 46.02 45.01 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 -1.33 2.83 0.24 1.61 1.02 -0.05 -1.57 119.74 122.48 1pkq s LYS 80 Ca 0.00 -0.70 -0.16 0.00 0.02 0.00 0.00 55.97 55.13 1pkq s LYS 80 Cb 0.00 -2.46 0.01 0.00 -0.52 0.00 0.00 37.83 34.86 1pkq s LYS 80 CO 0.00 0.46 0.56 0.14 -0.92 0.00 0.00 175.35 175.59 1pkq s VAL 81 N -0.31 0.01 -0.12 3.17 -7.23 -0.84 -2.33 120.40 112.75 1pkq s VAL 81 Ca 0.02 -1.11 -0.10 0.00 -1.81 0.00 0.00 61.98 58.98 1pkq s VAL 81 Cb -0.13 -1.96 0.03 0.00 0.56 0.00 0.00 36.38 34.89 1pkq s VAL 81 CO 0.03 -0.04 0.32 0.00 -0.31 0.00 0.00 175.10 175.09 1pkq s ALA 82 N -3.95 -0.78 -0.32 1.32 0.00 -1.15 -1.39 121.76 115.50 1pkq s ALA 82 Ca 0.15 0.96 -0.21 0.00 0.00 0.00 0.00 51.96 52.86 1pkq s ALA 82 Cb -0.02 -0.57 -0.01 0.00 0.00 0.00 0.00 23.12 22.53 1pkq s ALA 82 CO 0.05 -0.16 0.65 -1.17 0.00 0.00 0.00 175.76 175.12 1pkq s LEU 83 N 0.39 4.16 -0.11 0.00 2.96 0.17 -0.33 118.68 125.93 1pkq s LEU 83 Ca -0.02 0.40 -0.03 0.00 -0.22 0.00 0.00 54.13 54.26 1pkq s LEU 83 Cb -0.04 -2.84 -0.03 0.00 0.50 0.00 0.00 46.19 43.78 1pkq s LEU 83 CO -0.02 -0.52 -0.00 -0.60 -1.32 0.00 0.00 176.35 173.89 1pkq s ARG 84 N 2.67 3.20 -0.04 1.98 3.52 -0.40 -0.45 118.95 129.43 1pkq s ARG 84 Ca 0.26 -0.42 0.03 0.00 -0.13 0.00 0.00 55.73 55.46 1pkq s ARG 84 Cb -0.15 -2.85 0.00 0.00 -1.56 0.00 0.00 34.95 30.40 1pkq s ARG 84 CO 0.12 0.58 -0.12 0.42 -0.81 0.00 0.00 175.30 175.49 1pkq s ILE 85 N -0.54 1.03 0.34 4.11 1.01 -0.19 -1.91 121.20 125.05 1pkq s ILE 85 Ca 0.09 -0.49 0.02 0.00 0.00 0.00 0.00 60.65 60.27 1pkq s ILE 85 Cb -0.12 -0.91 -0.03 0.00 0.01 0.00 0.00 42.46 41.41 1pkq s ILE 85 CO 0.02 0.31 0.52 -1.10 0.00 0.00 0.00 174.94 174.69 1pkq s GLN 86 N 0.22 3.41 -1.35 2.79 1.11 -0.53 -1.99 119.66 123.32 1pkq s GLN 86 Ca -0.05 -0.47 -0.14 0.00 0.01 0.00 0.00 55.36 54.71 1pkq s GLN 86 Cb -0.11 -2.71 0.02 0.00 -1.01 0.00 0.00 33.01 29.21 1pkq s GLN 86 CO 0.01 0.16 0.26 0.27 0.01 0.00 0.00 175.29 176.00 1pkq n ASN 87 N -1.73 -1.02 -4.40 5.90 6.94 -1.21 -4.82 115.26 114.91 1pkq n ASN 87 Ca -0.05 -1.24 -0.37 0.00 -0.02 0.00 0.00 54.58 52.90 1pkq n ASN 87 Cb 0.57 -1.51 0.04 0.00 -2.36 0.00 0.00 39.78 36.52 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 -4.62 1.59 -3.83 3.53 0.31 -0.68 -4.66 118.33 109.96 1pkq n VAL 88 Ca -0.23 -0.46 -0.09 0.00 -0.01 0.00 0.00 64.34 63.55 1pkq n VAL 88 Cb 0.61 -0.55 -0.07 0.00 -0.91 0.00 0.00 33.84 32.92 1pkq n VAL 88 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 1pkq s ARG 89 N -2.14 0.87 0.29 5.55 1.70 -1.26 -0.82 118.95 123.15 1pkq s ARG 89 Ca 0.64 -0.93 0.03 0.00 -0.47 0.00 0.00 55.73 55.00 1pkq s ARG 89 Cb -0.41 0.36 0.63 0.00 -0.57 0.00 0.00 34.95 34.96 1pkq s ARG 89 CO 0.59 -0.28 1.82 0.35 -1.08 0.00 0.00 175.30 176.70 1pkq h PHE 90 N 2.71 1.10 0.00 5.89 -0.00 -1.95 0.58 116.94 125.27 1pkq h PHE 90 Ca -0.34 0.03 0.00 0.00 -0.00 0.00 0.00 57.97 57.66 1pkq h PHE 90 Cb 1.21 -0.34 0.00 0.00 -0.00 0.00 0.00 35.95 36.81 1pkq h PHE 90 CO 0.41 0.39 0.00 -1.13 -0.00 0.00 0.00 178.31 177.99 1pkq n SER 91 N -4.65 0.00 -0.62 0.41 3.41 -1.26 0.30 113.62 111.21 1pkq n SER 91 Ca 0.20 0.02 0.09 0.00 -0.26 0.00 0.00 58.87 58.92 1pkq n SER 91 Cb 0.42 -0.02 0.05 0.00 -0.26 0.00 0.00 64.21 64.40 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 -0.91 2.25 -4.73 4.04 8.00 0.20 -4.95 116.55 120.46 1pkq n ASP 92 Ca 0.00 -1.63 -0.41 0.00 0.71 0.00 0.00 54.79 53.46 1pkq n ASP 92 Cb 0.00 0.16 -0.03 0.00 -0.02 0.00 0.00 41.12 41.23 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 -1.70 4.48 0.00 -1.24 2.12 0.86 -4.74 118.70 118.48 1pkq s GLU 93 Ca 0.19 1.80 0.00 0.00 0.36 0.00 0.00 54.97 57.32 1pkq s GLU 93 Cb 0.15 -3.29 0.00 0.00 0.26 0.00 0.00 34.13 31.25 1pkq s GLU 93 CO 0.30 -0.13 0.00 0.41 -0.54 0.00 0.00 175.26 175.30 1pkq n GLY 94 N 2.62 0.70 3.84 -1.50 0.00 -0.22 -4.97 105.19 105.65 1pkq n GLY 94 Ca 0.06 -2.06 -0.32 0.00 0.00 0.00 0.00 46.02 43.69 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 2.27 0.24 -0.02 0.00 -1.26 0.40 107.32 108.95 1pkq s GLY 95 Ca 0.00 0.19 0.03 0.00 0.00 0.00 0.00 44.72 44.94 1pkq s GLY 95 CO 0.00 0.44 0.03 -0.19 0.00 0.00 0.00 173.10 173.38 1pkq s TYR 96 N -2.22 1.56 -0.05 1.90 1.51 0.32 -2.01 117.35 118.35 1pkq s TYR 96 Ca 0.58 -1.01 -0.02 0.00 -1.01 0.00 0.00 57.07 55.62 1pkq s TYR 96 Cb -0.10 -0.92 0.03 0.00 -0.11 0.00 0.00 41.96 40.86 1pkq s TYR 96 CO 0.20 -0.13 0.04 0.99 -1.11 0.00 0.00 175.55 175.53 1pkq s THR 97 N -3.52 0.09 0.16 -0.71 2.01 0.68 -1.33 115.64 113.01 1pkq s THR 97 Ca 0.31 0.30 0.05 0.00 0.31 0.00 0.00 61.69 62.66 1pkq s THR 97 Cb 0.07 -0.31 -0.04 0.00 0.01 0.00 0.00 72.50 72.23 1pkq s THR 97 CO 0.10 0.21 0.13 0.00 -0.69 0.00 0.00 174.62 174.37 1pkq s PHE 99 N -1.71 -0.48 -0.03 0.00 -0.12 -0.25 -1.53 117.98 113.87 1pkq s PHE 99 Ca 0.31 0.60 0.05 0.00 -0.05 0.00 0.00 56.93 57.83 1pkq s PHE 99 Cb -0.10 0.37 -0.01 0.00 -0.63 0.00 0.00 43.02 42.65 1pkq s PHE 99 CO 0.23 -0.65 -0.17 -0.06 -0.05 0.00 0.00 175.22 174.52 1pkq s PHE 100 N -2.24 1.65 -0.30 3.49 0.40 -0.97 -1.58 117.98 118.43 1pkq s PHE 100 Ca -0.06 -0.41 0.00 0.00 -0.60 0.00 0.00 56.93 55.86 1pkq s PHE 100 Cb -0.01 -1.09 0.06 0.00 0.51 0.00 0.00 43.02 42.49 1pkq s PHE 100 CO 0.00 -0.11 -0.02 0.50 0.70 0.00 0.00 175.22 176.29 1pkq s ARG 101 N -0.13 2.23 -0.78 0.44 3.52 0.17 -2.66 118.95 121.74 1pkq s ARG 101 Ca 0.00 -1.40 -0.14 0.00 -0.13 0.00 0.00 55.73 54.06 1pkq s ARG 101 Cb -0.10 -3.11 0.21 0.00 -1.56 0.00 0.00 34.95 30.39 1pkq s ARG 101 CO 0.01 -0.67 0.72 0.34 -0.81 0.00 0.00 175.30 174.89 1pkq s ASP 102 N 1.21 6.65 0.00 -2.12 3.68 0.23 -2.75 116.67 123.56 1pkq s ASP 102 Ca -0.04 -2.56 0.00 0.00 2.13 0.00 0.00 52.55 52.08 1pkq s ASP 102 Cb -0.20 -2.20 0.00 0.00 -1.45 0.00 0.00 42.92 39.07 1pkq s ASP 102 CO -0.03 -0.61 0.00 1.41 0.13 0.00 0.00 175.17 176.07 1pkq n HIS 103 N 4.15 0.00 0.12 -5.34 8.25 -1.26 -0.51 115.22 120.62 1pkq n HIS 103 Ca 0.10 0.00 0.01 0.00 -0.26 0.00 0.00 57.72 57.57 1pkq n HIS 103 Cb 0.46 0.00 0.01 0.00 1.12 0.00 0.00 29.99 31.58 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 1.77 1.27 -4.86 0.41 2.88 -1.26 -4.98 113.62 108.85 1pkq n SER 104 Ca 0.00 -1.15 -0.34 0.00 -1.33 0.00 0.00 58.87 56.06 1pkq n SER 104 Cb 0.00 -0.00 -0.06 0.00 -0.75 0.00 0.00 64.21 63.40 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 -0.26 3.47 -0.30 0.66 5.04 0.33 -5.09 117.35 121.20 1pkq s TYR 105 Ca 0.03 0.33 -0.12 0.00 -2.44 0.00 0.00 57.07 54.88 1pkq s TYR 105 Cb 0.02 -1.82 0.15 0.00 0.35 0.00 0.00 41.96 40.67 1pkq s TYR 105 CO 0.04 0.63 0.83 -1.14 -1.34 0.00 0.00 175.55 174.57 1pkq s GLN 106 N -1.75 0.42 0.32 4.97 0.74 -1.26 0.76 119.66 123.86 1pkq s GLN 106 Ca 0.24 1.00 0.10 0.00 0.05 0.00 0.00 55.36 56.75 1pkq s GLN 106 Cb -0.12 0.60 -0.05 0.00 1.10 0.00 0.00 33.01 34.53 1pkq s GLN 106 CO 0.15 -0.19 -0.05 -1.21 -0.55 0.00 0.00 175.29 173.44 1pkq s GLU 107 N 2.69 1.97 0.16 1.67 0.41 -1.09 -5.00 118.70 119.51 1pkq s GLU 107 Ca -0.02 -1.76 -0.02 0.00 -0.41 0.00 0.00 54.97 52.76 1pkq s GLU 107 Cb -0.09 -1.87 -0.03 0.00 -1.78 0.00 0.00 34.13 30.35 1pkq s GLU 107 CO -0.18 0.20 0.12 -1.21 -0.49 0.00 0.00 175.26 173.70 1pkq s GLU 108 N -3.65 1.06 0.01 1.61 2.02 -1.26 -2.29 118.70 116.20 1pkq s GLU 108 Ca 0.33 -1.46 -0.01 0.00 0.02 0.00 0.00 54.97 53.85 1pkq s GLU 108 Cb -0.01 0.28 -0.01 0.00 0.10 0.00 0.00 34.13 34.49 1pkq s GLU 108 CO 0.18 -0.34 0.00 0.00 0.02 0.00 0.00 175.26 175.13 1pkq s ALA 109 N -4.07 0.02 -0.01 5.21 0.00 -0.58 -4.54 121.76 117.78 1pkq s ALA 109 Ca 0.28 -0.26 -0.14 0.00 0.00 0.00 0.00 51.96 51.83 1pkq s ALA 109 Cb 0.06 0.06 -0.05 0.00 0.00 0.00 0.00 23.12 23.19 1pkq s ALA 109 CO 0.05 -0.09 0.39 0.00 0.00 0.00 0.00 175.76 176.11 1pkq s ALA 110 N -0.77 3.70 0.05 0.00 0.00 -1.26 -1.69 121.76 121.80 1pkq s ALA 110 Ca -0.08 -0.25 0.04 0.00 0.00 0.00 0.00 51.96 51.66 1pkq s ALA 110 Cb -0.05 -2.36 -0.02 0.00 0.00 0.00 0.00 23.12 20.68 1pkq s ALA 110 CO -0.00 0.47 -0.11 0.08 0.00 0.00 0.00 175.76 176.20 1pkq s VAL 111 N -1.00 0.81 0.06 0.00 1.01 -0.44 -4.76 120.40 116.07 1pkq s VAL 111 Ca 0.23 -1.12 0.05 0.00 0.00 0.00 0.00 61.98 61.14 1pkq s VAL 111 Cb -0.16 -0.81 -0.03 0.00 0.00 0.00 0.00 36.38 35.38 1pkq s VAL 111 CO 0.12 -0.26 -0.14 -0.70 0.00 0.00 0.00 175.10 174.12 1pkq s GLU 112 N -1.54 0.83 -0.09 2.72 2.12 -1.26 0.12 118.70 121.60 1pkq s GLU 112 Ca -0.05 -0.90 0.04 0.00 0.36 0.00 0.00 54.97 54.42 1pkq s GLU 112 Cb -0.09 -0.83 -0.00 0.00 0.26 0.00 0.00 34.13 33.47 1pkq s GLU 112 CO 0.01 0.19 -0.23 -1.17 -0.54 0.00 0.00 175.26 173.52 1pkq s LEU 113 N -1.59 2.04 -0.24 2.70 2.96 0.16 -2.06 118.68 122.65 1pkq s LEU 113 Ca -0.02 -0.52 -0.07 0.00 -0.22 0.00 0.00 54.13 53.31 1pkq s LEU 113 Cb -0.09 -1.34 -0.02 0.00 0.50 0.00 0.00 46.19 45.23 1pkq s LEU 113 CO 0.02 0.17 0.04 -0.54 -1.32 0.00 0.00 176.35 174.72 1pkq s LYS 114 N 0.25 3.58 -0.40 1.98 -0.14 0.17 -1.06 119.74 124.13 1pkq s LYS 114 Ca -0.15 -0.52 -0.10 0.00 -1.36 0.00 0.00 55.97 53.85 1pkq s LYS 114 Cb -0.17 -3.25 0.06 0.00 -1.68 0.00 0.00 37.83 32.78 1pkq s LYS 114 CO 0.07 -0.20 0.23 0.08 -0.76 0.00 0.00 175.35 174.77 1pkq s VAL 115 N 1.58 4.32 0.13 3.17 1.01 -1.26 -2.54 120.40 126.80 1pkq s VAL 115 Ca 0.06 -1.18 0.01 0.00 0.00 0.00 0.00 61.98 60.87 1pkq s VAL 115 Cb -0.15 -3.54 -0.04 0.00 0.00 0.00 0.00 36.38 32.65 1pkq s VAL 115 CO 0.02 -0.38 0.28 -1.61 0.00 0.00 0.00 175.10 173.41 1pkq s GLU 116 N 1.47 3.46 -0.28 2.72 0.41 -0.68 -4.93 118.70 120.88 1pkq s GLU 116 Ca 0.02 -0.49 -0.19 0.00 -0.41 0.00 0.00 54.97 53.91 1pkq s GLU 116 Cb -0.21 -2.97 -0.02 0.00 -1.78 0.00 0.00 34.13 29.15 1pkq s GLU 116 CO 0.04 0.53 0.55 0.34 -0.49 0.00 0.00 175.26 176.22 1pkq s ASP 117 N -2.95 6.44 0.05 -0.19 2.15 -1.26 -1.86 116.67 119.05 1pkq s ASP 117 Ca 0.36 0.46 -0.13 0.00 0.43 0.00 0.00 52.55 53.67 1pkq s ASP 117 Cb -0.12 -2.29 -0.05 0.00 -0.30 0.00 0.00 42.92 40.16 1pkq s ASP 117 CO 0.28 -0.35 1.21 -0.65 -0.17 0.00 0.00 175.17 175.49 1pkq h PRO 118 N 8.09 -0.21 0.00 4.34 0.11 -1.95 -3.49 132.00 138.89 1pkq h PRO 118 Ca -0.28 0.01 0.00 0.00 0.11 0.00 0.00 66.00 65.84 1pkq h PRO 118 Cb 1.13 0.05 0.00 0.00 0.11 0.00 0.00 31.00 32.29 1pkq h PRO 118 CO 0.74 -0.14 0.00 1.19 -0.21 0.00 0.00 178.00 179.58