#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3ksp n GLU 2 N 0.00 0.00 -1.59 1.61 -0.58 -1.26 -5.19 120.64 113.64 3ksp n GLU 2 Ca 0.00 0.00 -0.49 0.00 -0.42 0.00 0.00 57.16 56.25 3ksp n GLU 2 Cb 0.00 0.00 -0.04 0.00 -0.57 0.00 0.00 31.44 30.83 3ksp n GLU 2 CO 0.00 0.00 0.00 -2.30 -0.48 0.00 0.00 177.13 174.35 3ksp n PRO 3 N -1.10 1.22 -1.97 3.49 -0.02 -1.26 -4.87 135.00 130.49 3ksp n PRO 3 Ca 0.00 0.44 -0.42 0.00 -2.02 0.00 0.00 63.50 61.49 3ksp n PRO 3 Cb 0.00 -1.95 -0.03 0.00 -0.02 0.00 0.00 33.50 31.50 3ksp n PRO 3 CO 0.00 0.00 0.00 0.45 1.98 0.00 0.00 175.50 177.93 3ksp s SER 4 N 0.05 6.54 0.46 2.55 0.15 -1.26 -4.89 113.70 117.29 3ksp s SER 4 Ca 0.74 2.16 0.13 0.00 0.70 0.00 0.00 55.95 59.67 3ksp s SER 4 Cb -0.84 -2.53 1.07 0.00 -1.71 0.00 0.00 66.02 62.01 3ksp s SER 4 CO 0.52 -1.05 2.07 0.00 1.20 0.00 0.00 173.24 175.98 3ksp h ALA 5 N 10.13 1.93 -0.35 5.45 0.00 -1.99 -1.33 119.26 133.09 3ksp h ALA 5 Ca -0.39 -0.01 -0.03 0.00 0.00 0.00 0.00 54.91 54.47 3ksp h ALA 5 Cb 1.18 -0.08 -0.01 0.00 0.00 0.00 0.00 17.79 18.88 3ksp h ALA 5 CO 0.96 0.02 0.11 -0.22 0.00 0.00 0.00 179.25 180.13 3ksp h LYS 6 N 0.30 0.54 -0.10 0.00 3.64 -1.99 -1.42 116.57 117.53 3ksp h LYS 6 Ca 0.13 -0.12 -0.20 0.00 -1.27 0.00 0.00 60.65 59.19 3ksp h LYS 6 Cb 0.16 -0.08 0.00 0.00 -0.41 0.00 0.00 32.23 31.90 3ksp h LYS 6 CO -0.03 0.57 -0.76 0.45 -2.27 0.00 0.00 179.45 177.41 3ksp h HIS 7 N 0.41 0.76 -0.62 1.91 3.86 -1.80 -2.95 115.15 116.72 3ksp h HIS 7 Ca 0.11 -0.34 -0.02 0.00 -1.16 0.00 0.00 60.37 58.97 3ksp h HIS 7 Cb 0.25 -0.12 -0.03 0.00 1.06 0.00 0.00 27.41 28.57 3ksp h HIS 7 CO 0.01 1.13 0.32 -0.07 0.86 0.00 0.00 177.93 180.18 3ksp h LEU 8 N 0.38 0.80 -1.16 2.43 3.38 -1.24 -2.67 115.31 117.23 3ksp h LEU 8 Ca -0.04 -0.11 -0.08 0.00 0.09 0.00 0.00 57.88 57.73 3ksp h LEU 8 Cb 1.36 -0.20 -0.01 0.00 0.09 0.00 0.00 40.66 41.89 3ksp h LEU 8 CO 0.14 0.69 -0.32 1.56 0.09 0.00 0.00 178.44 180.59 3ksp h GLN 9 N 0.85 0.16 -0.19 1.13 4.20 -1.20 -1.15 115.11 118.92 3ksp h GLN 9 Ca 0.22 -0.06 -0.01 0.00 0.06 0.00 0.00 58.65 58.85 3ksp h GLN 9 Cb 0.08 -0.01 -0.01 0.00 0.30 0.00 0.00 27.48 27.84 3ksp h GLN 9 CO -0.03 0.48 0.06 1.25 -0.67 0.00 0.00 178.83 179.92 3ksp h LEU 10 N 0.14 0.28 -0.67 1.46 5.85 -1.37 -1.83 115.31 119.18 3ksp h LEU 10 Ca 0.02 -0.20 0.12 0.00 0.84 0.00 0.00 57.88 58.66 3ksp h LEU 10 Cb 0.65 -0.07 -0.09 0.00 0.37 0.00 0.00 40.66 41.52 3ksp h LEU 10 CO 0.05 0.40 0.23 1.56 -0.34 0.00 0.00 178.44 180.34 3ksp h GLN 11 N 0.13 0.37 -0.64 1.25 4.20 -1.02 -1.54 115.11 117.86 3ksp h GLN 11 Ca 0.06 -0.02 -0.02 0.00 0.06 0.00 0.00 58.65 58.73 3ksp h GLN 11 Cb 0.23 -0.08 -0.03 0.00 0.30 0.00 0.00 27.48 27.89 3ksp h GLN 11 CO -0.00 0.24 0.33 1.15 -0.67 0.00 0.00 178.83 179.88 3ksp h THR 12 N 0.38 1.21 -0.51 -0.54 2.02 -1.16 -2.21 112.91 112.09 3ksp h THR 12 Ca 0.36 -0.56 -0.05 0.00 0.77 0.00 0.00 66.41 66.93 3ksp h THR 12 Cb 0.51 0.41 -0.02 0.00 -1.74 0.00 0.00 68.15 67.31 3ksp h THR 12 CO -0.38 0.24 0.14 0.25 0.37 0.00 0.00 175.52 176.14 3ksp h LEU 13 N 0.88 0.76 -1.65 2.58 6.46 -0.68 -0.01 115.31 123.64 3ksp h LEU 13 Ca 0.22 -0.22 -0.02 0.00 -0.12 0.00 0.00 57.88 57.75 3ksp h LEU 13 Cb 0.07 -0.20 -0.01 0.00 -0.73 0.00 0.00 40.66 39.79 3ksp h LEU 13 CO -0.03 0.78 0.06 -0.07 -0.62 0.00 0.00 178.44 178.56 3ksp h LEU 14 N 0.71 0.25 -0.06 2.25 3.38 -1.15 0.49 115.31 121.19 3ksp h LEU 14 Ca 0.16 -0.02 -0.05 0.00 0.09 0.00 0.00 57.88 58.07 3ksp h LEU 14 Cb 0.31 -0.06 0.00 0.00 0.09 0.00 0.00 40.66 40.99 3ksp h LEU 14 CO -0.00 0.26 -0.14 0.28 0.09 0.00 0.00 178.44 178.92 3ksp h SER 15 N 0.28 0.22 -0.58 -0.43 0.02 -1.16 -3.11 113.55 108.78 3ksp h SER 15 Ca 0.07 -0.59 -0.06 0.00 -0.84 0.00 0.00 61.79 60.37 3ksp h SER 15 Cb 0.10 -0.06 -0.03 0.00 0.14 0.00 0.00 62.40 62.55 3ksp h SER 15 CO -0.00 0.77 0.14 -0.33 -1.14 0.00 0.00 176.83 176.27 3ksp h GLU 16 N -0.32 0.97 -0.70 3.45 5.08 -0.75 -1.83 114.58 120.49 3ksp h GLU 16 Ca -0.00 -0.22 -0.01 0.00 -1.00 0.00 0.00 59.36 58.13 3ksp h GLU 16 Cb 0.75 -0.13 -0.03 0.00 0.50 0.00 0.00 28.75 29.83 3ksp h GLU 16 CO 0.03 0.87 0.40 -0.09 -1.00 0.00 0.00 179.01 179.22 3ksp h ARG 17 N 0.93 0.96 0.19 2.33 2.43 -1.02 -0.69 114.38 119.50 3ksp h ARG 17 Ca 0.20 -0.10 -0.01 0.00 -0.81 0.00 0.00 59.98 59.26 3ksp h ARG 17 Cb 0.35 -0.19 0.00 0.00 -0.42 0.00 0.00 29.97 29.71 3ksp h ARG 17 CO 0.00 0.70 -0.09 1.25 -1.51 0.00 0.00 179.97 180.33 3ksp h HIS 18 N 0.95 -0.23 -0.77 2.20 2.76 -1.43 -0.74 115.15 117.89 3ksp h HIS 18 Ca 0.25 -0.01 0.17 0.00 -2.20 0.00 0.00 60.37 58.58 3ksp h HIS 18 Cb 0.01 0.08 -0.11 0.00 1.55 0.00 0.00 27.41 28.93 3ksp h HIS 18 CO -0.01 0.03 0.20 0.00 -1.30 0.00 0.00 177.93 176.86 3ksp h ALA 19 N 0.29 1.03 -0.13 5.26 0.00 -1.29 -2.15 119.26 122.28 3ksp h ALA 19 Ca -0.03 0.17 -0.12 0.00 0.00 0.00 0.00 54.91 54.94 3ksp h ALA 19 Cb 0.36 0.23 -0.01 0.00 0.00 0.00 0.00 17.79 18.37 3ksp h ALA 19 CO 0.04 -0.35 -0.45 1.88 0.00 0.00 0.00 179.25 180.38 3ksp h TYR 20 N 0.28 0.37 0.00 0.00 0.05 -0.85 -1.68 116.97 115.14 3ksp h TYR 20 Ca 0.44 -0.11 0.00 0.00 0.05 0.00 0.00 58.73 59.12 3ksp h TYR 20 Cb 0.78 -0.08 0.00 0.00 1.01 0.00 0.00 36.73 38.44 3ksp h TYR 20 CO -0.25 0.70 0.00 -0.11 -1.05 0.00 0.00 178.16 177.45 3ksp n LEU 21 N -4.00 0.69 0.00 3.88 7.94 -0.31 -0.51 117.00 124.70 3ksp n LEU 21 Ca -0.02 -0.35 0.00 0.00 -1.11 0.00 0.00 56.01 54.54 3ksp n LEU 21 Cb 0.51 -0.23 0.00 0.00 0.53 0.00 0.00 43.42 44.23 3ksp n LEU 21 CO 0.43 0.15 0.00 1.21 -1.11 0.00 0.00 177.39 178.06 3ksp n GLU 23 N 0.38 0.00 -2.90 1.96 2.13 -0.63 -4.65 120.64 116.93 3ksp n GLU 23 Ca 0.00 0.00 -0.10 0.00 0.66 0.00 0.00 57.16 57.72 3ksp n GLU 23 Cb 0.15 0.00 0.03 0.00 0.27 0.00 0.00 31.44 31.89 3ksp n GLU 23 CO 0.00 0.00 0.00 0.41 -0.41 0.00 0.00 177.13 177.13 3ksp n GLY 24 N 0.00 0.29 3.48 8.31 0.00 0.34 -4.90 105.19 112.71 3ksp n GLY 24 Ca 0.00 -0.30 -0.43 0.00 0.00 0.00 0.00 46.02 45.29 3ksp n GLY 24 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 173.32 173.53 3ksp s ASN 25 N -3.09 6.66 0.15 1.61 3.84 -0.10 -4.49 114.94 119.50 3ksp s ASN 25 Ca 0.23 -2.03 -0.14 0.00 0.21 0.00 0.00 52.86 51.13 3ksp s ASN 25 Cb -0.10 -2.45 0.02 0.00 -0.55 0.00 0.00 41.25 38.18 3ksp s ASN 25 CO 0.29 -1.14 1.67 -0.09 -2.79 0.00 0.00 177.10 175.04 3ksp h ARG 26 N 8.82 0.75 0.04 0.43 2.43 -1.86 -3.19 114.38 121.79 3ksp h ARG 26 Ca 0.20 -0.16 -0.00 0.00 -0.81 0.00 0.00 59.98 59.20 3ksp h ARG 26 Cb 1.00 -0.11 0.00 0.00 -0.42 0.00 0.00 29.97 30.44 3ksp h ARG 26 CO 1.21 0.71 -0.02 0.93 -1.51 0.00 0.00 179.97 181.29 3ksp h GLU 27 N 0.65 -0.05 -1.28 0.20 5.08 -1.94 -1.70 114.58 115.55 3ksp h GLU 27 Ca 0.16 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.52 3ksp h GLU 27 Cb 0.27 0.01 0.00 0.00 0.50 0.00 0.00 28.75 29.53 3ksp h GLU 27 CO -0.00 0.08 0.00 0.00 -1.00 0.00 0.00 179.01 178.08 3ksp n ALA 28 N -2.17 1.77 0.00 3.43 0.00 -1.21 -2.97 120.51 119.36 3ksp n ALA 28 Ca -0.08 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.36 3ksp n ALA 28 Cb 0.10 -1.00 0.00 0.00 0.00 0.00 0.00 19.45 18.55 3ksp n ALA 28 CO 0.00 0.00 0.00 1.58 0.00 0.00 0.00 177.50 179.08 3ksp n HIS 30 N 0.68 0.00 0.21 0.00 -0.00 -0.64 -3.24 115.22 112.23 3ksp n HIS 30 Ca 0.00 0.00 0.06 0.00 -0.00 0.00 0.00 57.72 57.78 3ksp n HIS 30 Cb 0.16 0.00 0.49 0.00 -0.00 0.00 0.00 29.99 30.63 3ksp n HIS 30 CO 0.00 0.00 0.00 1.96 -0.00 0.00 0.00 176.34 178.30 3ksp h GLN 31 N 0.00 0.00 0.00 1.57 1.08 -1.81 -2.15 115.11 113.81 3ksp h GLN 31 Ca 0.00 0.00 -0.01 0.00 -1.45 0.00 0.00 58.65 57.19 3ksp h GLN 31 Cb 0.00 0.00 -0.00 0.00 -0.05 0.00 0.00 27.48 27.43 3ksp h GLN 31 CO 0.00 0.26 -0.05 -0.07 -0.95 0.00 0.00 178.83 178.02 3ksp h LEU 32 N 0.00 0.00 -9.57 1.46 3.38 -1.87 -3.47 115.31 105.24 3ksp h LEU 32 Ca -0.00 0.00 -0.54 0.00 0.09 0.00 0.00 57.88 57.43 3ksp h LEU 32 Cb 0.52 0.00 -0.03 0.00 0.09 0.00 0.00 40.66 41.24 3ksp h LEU 32 CO 0.03 0.05 0.21 -0.76 0.09 0.00 0.00 178.44 178.06 3ksp s LEU 33 N -6.26 4.48 0.76 1.67 1.43 -0.81 -0.83 118.68 119.12 3ksp s LEU 33 Ca 0.04 1.55 -0.11 0.00 -1.03 0.00 0.00 54.13 54.58 3ksp s LEU 33 Cb 0.07 -3.32 0.05 0.00 0.03 0.00 0.00 46.19 43.03 3ksp s LEU 33 CO 0.62 0.03 1.09 -0.94 0.23 0.00 0.00 176.35 177.38 3ksp s SER 34 N -0.20 4.55 0.44 2.29 1.04 0.31 -4.84 113.70 117.28 3ksp s SER 34 Ca 0.40 1.84 0.24 0.00 0.48 0.00 0.00 55.95 58.91 3ksp s SER 34 Cb -0.21 -2.52 0.92 0.00 0.10 0.00 0.00 66.02 64.30 3ksp s SER 34 CO 0.25 -2.01 1.83 0.77 0.98 0.00 0.00 173.24 175.06 3ksp h SER 35 N -1.04 0.00 -0.74 7.02 4.64 -1.96 -1.44 113.55 120.03 3ksp h SER 35 Ca -0.44 0.00 -0.33 0.00 -0.47 0.00 0.00 61.79 60.56 3ksp h SER 35 Cb 1.23 0.00 -0.20 0.00 -0.31 0.00 0.00 62.40 63.13 3ksp h SER 35 CO 0.51 0.22 0.34 0.47 -0.87 0.00 0.00 176.83 177.51 3ksp n ASP 36 N -3.38 3.77 -4.59 4.97 8.00 -1.26 -4.98 116.55 119.08 3ksp n ASP 36 Ca 0.00 -3.51 -0.45 0.00 0.71 0.00 0.00 54.79 51.54 3ksp n ASP 36 Cb 0.43 -0.75 -0.02 0.00 -0.02 0.00 0.00 41.12 40.76 3ksp n ASP 36 CO 0.00 0.00 0.00 0.33 -0.39 0.00 0.00 177.20 177.14 3ksp n PHE 37 N -0.83 1.25 -3.90 1.24 7.35 -0.54 -4.96 117.46 117.07 3ksp n PHE 37 Ca 0.46 0.70 -0.10 0.00 -0.76 0.00 0.00 57.45 57.76 3ksp n PHE 37 Cb 1.41 -2.25 -0.09 0.00 0.35 0.00 0.00 39.48 38.89 3ksp n PHE 37 CO 0.00 0.00 0.00 -1.54 -0.76 0.00 0.00 176.76 174.46 3ksp s SER 38 N -0.51 0.10 -0.07 -2.13 1.04 -0.82 -4.00 113.70 107.32 3ksp s SER 38 Ca 0.60 -0.39 -0.00 0.00 0.48 0.00 0.00 55.95 56.64 3ksp s SER 38 Cb -0.72 0.22 0.03 0.00 0.10 0.00 0.00 66.02 65.65 3ksp s SER 38 CO 0.59 -0.45 -0.03 0.12 0.98 0.00 0.00 173.24 174.45 3ksp s PHE 39 N -2.09 0.84 -0.26 5.02 2.19 -0.62 -1.69 117.98 121.37 3ksp s PHE 39 Ca -0.09 -0.28 -0.07 0.00 0.33 0.00 0.00 56.93 56.82 3ksp s PHE 39 Cb -0.04 -0.83 -0.02 0.00 -1.31 0.00 0.00 43.02 40.82 3ksp s PHE 39 CO -0.02 -0.32 0.07 0.42 1.83 0.00 0.00 175.22 177.21 3ksp s ILE 40 N 1.59 4.18 0.89 3.12 1.09 0.38 -0.49 121.20 131.96 3ksp s ILE 40 Ca -0.00 -0.33 -0.14 0.00 -1.10 0.00 0.00 60.65 59.08 3ksp s ILE 40 Cb -0.13 -3.01 0.15 0.00 -1.06 0.00 0.00 42.46 38.41 3ksp s ILE 40 CO -0.04 0.27 1.25 1.51 -0.10 0.00 0.00 174.94 177.82 3ksp s ASP 41 N 1.58 3.72 0.00 3.58 -4.77 -0.63 -0.80 116.67 119.35 3ksp s ASP 41 Ca 0.05 0.44 0.10 0.00 -3.30 0.00 0.00 52.55 49.84 3ksp s ASP 41 Cb -0.16 -0.68 0.44 0.00 -1.09 0.00 0.00 42.92 41.43 3ksp s ASP 41 CO 0.03 -2.36 1.25 0.61 0.70 0.00 0.00 175.17 175.40 3ksp n GLY 42 N -3.54 -0.73 0.50 2.12 0.00 -1.25 -0.47 105.19 101.82 3ksp n GLY 42 Ca 0.12 -0.04 0.12 0.00 0.00 0.00 0.00 46.02 46.23 3ksp n GLY 42 CO 0.00 0.00 0.00 -1.06 0.00 0.00 0.00 173.32 172.26 3ksp n GLN 43 N -1.41 1.36 -0.74 1.61 1.13 -1.26 -4.47 117.38 113.60 3ksp n GLN 43 Ca 0.03 -1.00 0.00 0.00 -1.94 0.00 0.00 57.00 54.10 3ksp n GLN 43 Cb 0.10 -1.48 0.00 0.00 0.11 0.00 0.00 30.24 28.97 3ksp n GLN 43 CO 0.00 0.00 0.00 0.41 -1.44 0.00 0.00 177.06 176.03 3ksp n GLY 44 N 1.34 0.62 3.72 1.08 0.00 0.39 -5.05 105.19 107.29 3ksp n GLY 44 Ca 0.13 -0.08 -0.42 0.00 0.00 0.00 0.00 46.02 45.65 3ksp n GLY 44 CO 0.00 0.00 0.00 -1.60 0.00 0.00 0.00 173.32 171.72 3ksp s ARG 45 N -0.38 4.52 -0.19 1.61 3.52 -1.26 -4.79 118.95 121.97 3ksp s ARG 45 Ca 0.00 1.71 -0.14 0.00 -0.13 0.00 0.00 55.73 57.17 3ksp s ARG 45 Cb 0.00 -3.33 -0.04 0.00 -1.56 0.00 0.00 34.95 30.02 3ksp s ARG 45 CO 0.00 -0.08 0.29 -1.14 -0.81 0.00 0.00 175.30 173.56 3ksp s GLN 46 N 0.38 4.19 -0.03 5.12 0.74 -1.26 -1.61 119.66 127.20 3ksp s GLN 46 Ca 0.54 0.04 0.04 0.00 0.05 0.00 0.00 55.36 56.03 3ksp s GLN 46 Cb -0.28 -3.49 -0.03 0.00 1.10 0.00 0.00 33.01 30.31 3ksp s GLN 46 CO 0.32 0.11 -0.14 -0.06 -0.55 0.00 0.00 175.29 174.97 3ksp s PHE 47 N 0.86 2.69 0.79 1.67 0.40 0.35 -4.97 117.98 119.78 3ksp s PHE 47 Ca 0.15 -0.16 -0.04 0.00 -0.60 0.00 0.00 56.93 56.28 3ksp s PHE 47 Cb -0.14 -1.60 0.15 0.00 0.51 0.00 0.00 43.02 41.95 3ksp s PHE 47 CO 0.05 0.22 1.08 0.16 0.70 0.00 0.00 175.22 177.43 3ksp s ASP 48 N -0.93 3.97 0.10 1.36 1.47 -1.26 -1.59 116.67 119.79 3ksp s ASP 48 Ca 0.13 -0.29 -0.22 0.00 1.18 0.00 0.00 52.55 53.35 3ksp s ASP 48 Cb -0.11 0.04 -0.06 0.00 -0.34 0.00 0.00 42.92 42.46 3ksp s ASP 48 CO 0.02 -2.13 1.37 0.00 0.68 0.00 0.00 175.17 175.11 3ksp h ALA 49 N -0.82 -0.49 -0.38 2.11 0.00 -1.93 -0.40 119.26 117.34 3ksp h ALA 49 Ca -0.37 0.04 0.06 0.00 0.00 0.00 0.00 54.91 54.64 3ksp h ALA 49 Cb 1.25 1.13 -0.05 0.00 0.00 0.00 0.00 17.79 20.13 3ksp h ALA 49 CO 0.38 -0.73 0.08 0.93 0.00 0.00 0.00 179.25 179.91 3ksp h GLU 50 N -0.13 0.21 0.00 0.00 4.39 -1.96 -1.47 114.58 115.62 3ksp h GLU 50 Ca 0.08 -0.01 -0.16 0.00 0.34 0.00 0.00 59.36 59.61 3ksp h GLU 50 Cb 0.34 -0.05 -0.02 0.00 -0.10 0.00 0.00 28.75 28.92 3ksp h GLU 50 CO -0.53 0.14 -0.75 1.79 -1.16 0.00 0.00 179.01 178.50 3ksp h THR 51 N 0.21 1.41 0.08 1.13 1.35 -1.92 -2.04 112.91 113.13 3ksp h THR 51 Ca 0.18 -2.67 -0.00 0.00 -0.55 0.00 0.00 66.41 63.37 3ksp h THR 51 Cb 0.21 2.49 0.00 0.00 -1.73 0.00 0.00 68.15 69.12 3ksp h THR 51 CO -0.23 0.73 -0.04 0.22 -0.25 0.00 0.00 175.52 175.95 3ksp h TYR 52 N 0.00 -0.10 -0.79 4.73 3.20 -0.72 -2.38 116.97 120.91 3ksp h TYR 52 Ca -0.01 -0.00 0.01 0.00 3.14 0.00 0.00 58.73 61.87 3ksp h TYR 52 Cb 1.43 0.03 -0.04 0.00 1.54 0.00 0.00 36.73 39.70 3ksp h TYR 52 CO 0.00 -0.03 0.52 -0.07 -1.64 0.00 0.00 178.16 176.94 3ksp h LEU 53 N -0.14 0.90 -1.34 2.82 3.38 -1.20 -0.37 115.31 119.35 3ksp h LEU 53 Ca -0.01 -0.02 0.02 0.00 0.09 0.00 0.00 57.88 57.96 3ksp h LEU 53 Cb 0.11 -0.22 -0.04 0.00 0.09 0.00 0.00 40.66 40.61 3ksp h LEU 53 CO 0.02 0.64 0.46 0.44 0.09 0.00 0.00 178.44 180.09 3ksp h ASP 54 N 1.06 0.75 0.18 -0.43 3.32 -1.20 -0.34 116.42 119.76 3ksp h ASP 54 Ca 0.30 -0.01 -0.35 0.00 0.02 0.00 0.00 57.03 56.99 3ksp h ASP 54 Cb -0.10 -0.18 -0.06 0.00 0.22 0.00 0.00 39.33 39.22 3ksp h ASP 54 CO -0.07 0.53 -2.12 1.41 -1.72 0.00 0.00 179.24 177.26 3ksp n HIS 55 N -4.45 0.52 0.04 4.55 8.25 -0.91 -4.45 115.22 118.78 3ksp n HIS 55 Ca 0.08 0.16 0.04 0.00 -0.26 0.00 0.00 57.72 57.74 3ksp n HIS 55 Cb 0.09 -1.09 -0.06 0.00 1.12 0.00 0.00 29.99 30.05 3ksp n HIS 55 CO 0.00 0.00 0.00 0.66 0.64 0.00 0.00 176.34 177.64 3ksp n TYR 56 N -3.04 0.00 -2.71 4.41 4.01 -0.20 -4.72 117.16 114.92 3ksp n TYR 56 Ca -0.30 0.00 -0.14 0.00 -0.16 0.00 0.00 57.90 57.31 3ksp n TYR 56 Cb 1.08 -0.17 0.01 0.00 -0.31 0.00 0.00 39.34 39.96 3ksp n TYR 56 CO 0.00 0.00 0.00 0.28 -0.46 0.00 0.00 176.86 176.68 3ksp n VAL 57 N -1.72 1.14 -3.61 -0.72 0.31 -0.15 -4.95 118.33 108.64 3ksp n VAL 57 Ca -0.01 -3.66 -0.25 0.00 -0.01 0.00 0.00 64.34 60.41 3ksp n VAL 57 Cb 0.21 0.15 -0.17 0.00 -0.91 0.00 0.00 33.84 33.12 3ksp n VAL 57 CO 0.00 0.00 0.00 -0.62 -1.32 0.00 0.00 176.83 174.89 3ksp s ASP 58 N -3.11 2.15 0.00 4.52 2.15 -1.16 -4.25 116.67 116.97 3ksp s ASP 58 Ca 0.33 -0.51 0.17 0.00 0.43 0.00 0.00 52.55 52.97 3ksp s ASP 58 Cb 0.43 -0.18 0.98 0.00 -0.30 0.00 0.00 42.92 43.84 3ksp s ASP 58 CO -0.02 -0.34 1.43 -2.65 -0.17 0.00 0.00 175.17 173.42 3ksp n PRO 59 N 5.28 0.47 0.03 4.34 -0.02 -1.26 -1.81 135.00 142.04 3ksp n PRO 59 Ca -0.07 0.03 0.13 0.00 -2.02 0.00 0.00 63.50 61.57 3ksp n PRO 59 Cb 0.49 -1.50 0.34 0.00 -0.02 0.00 0.00 33.50 32.81 3ksp n PRO 59 CO 0.00 0.00 0.00 -0.25 1.98 0.00 0.00 175.50 177.23 3ksp n ASP 60 N -1.06 0.48 -0.05 2.55 8.00 -1.26 -4.42 116.55 120.79 3ksp n ASP 60 Ca 0.12 0.17 -0.09 0.00 0.71 0.00 0.00 54.79 55.70 3ksp n ASP 60 Cb 0.07 -0.13 -0.04 0.00 -0.02 0.00 0.00 41.12 41.01 3ksp n ASP 60 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 3ksp n GLN 61 N -1.80 0.22 -4.90 -1.24 1.13 -0.75 -5.00 117.38 105.04 3ksp n GLN 61 Ca 0.05 0.08 -0.27 0.00 -1.94 0.00 0.00 57.00 54.92 3ksp n GLN 61 Cb 0.38 -0.96 -0.16 0.00 0.11 0.00 0.00 30.24 29.61 3ksp n GLN 61 CO 0.00 0.00 0.00 -1.50 -1.44 0.00 0.00 177.06 174.12 3ksp s ILE 62 N -2.18 1.52 -0.23 5.09 2.07 -0.84 -3.96 121.20 122.68 3ksp s ILE 62 Ca -0.13 -0.77 -0.00 0.00 -1.41 0.00 0.00 60.65 58.33 3ksp s ILE 62 Cb 0.05 -1.30 0.06 0.00 0.13 0.00 0.00 42.46 41.39 3ksp s ILE 62 CO 0.19 0.44 -0.03 -1.10 -1.91 0.00 0.00 174.94 172.52 3ksp s GLN 63 N -0.03 1.39 0.08 3.50 1.11 -0.68 -4.00 119.66 121.02 3ksp s GLN 63 Ca -0.03 -0.89 -0.29 0.00 0.01 0.00 0.00 55.36 54.16 3ksp s GLN 63 Cb -0.11 -2.48 -0.05 0.00 -1.01 0.00 0.00 33.01 29.35 3ksp s GLN 63 CO 0.02 -0.62 0.94 -1.58 0.01 0.00 0.00 175.29 174.05 3ksp s TRP 64 N 1.49 3.77 -0.14 0.91 0.52 -1.26 -0.96 118.94 123.27 3ksp s TRP 64 Ca -0.04 1.73 0.19 0.00 0.02 0.00 0.00 56.10 58.00 3ksp s TRP 64 Cb -0.18 -3.04 -0.28 0.00 -1.15 0.00 0.00 33.47 28.82 3ksp s TRP 64 CO -0.07 0.17 0.22 -1.13 0.02 0.00 0.00 176.95 176.15 3ksp n SER 65 N 3.05 0.06 -3.59 2.95 3.41 -0.62 -4.90 113.62 113.97 3ksp n SER 65 Ca 0.02 0.00 -0.09 0.00 -0.26 0.00 0.00 58.87 58.55 3ksp n SER 65 Cb 0.50 1.36 -0.05 0.00 -0.26 0.00 0.00 64.21 65.76 3ksp n SER 65 CO 0.00 0.00 0.00 0.21 -0.16 0.00 0.00 175.04 175.09 3ksp s ASN 66 N -5.10 -0.29 -0.30 4.04 3.84 -0.98 -5.01 114.94 111.13 3ksp s ASN 66 Ca -0.09 0.32 0.00 0.00 0.21 0.00 0.00 52.86 53.30 3ksp s ASN 66 Cb 0.09 0.24 0.09 0.00 -0.55 0.00 0.00 41.25 41.12 3ksp s ASN 66 CO 0.85 -0.27 0.07 -1.58 -2.79 0.00 0.00 177.10 173.38 3ksp s GLN 67 N -1.10 0.93 -0.27 0.43 0.74 -1.26 -0.98 119.66 118.16 3ksp s GLN 67 Ca 0.01 -1.15 -0.27 0.00 0.05 0.00 0.00 55.36 54.00 3ksp s GLN 67 Cb -0.01 -2.27 0.00 0.00 1.10 0.00 0.00 33.01 31.84 3ksp s GLN 67 CO -0.01 -0.91 0.93 0.42 -0.55 0.00 0.00 175.29 175.18 3ksp s ILE 68 N 1.49 4.72 -0.75 -2.34 1.09 -0.44 -4.89 121.20 120.08 3ksp s ILE 68 Ca 0.08 1.67 -0.26 0.00 -1.10 0.00 0.00 60.65 61.04 3ksp s ILE 68 Cb -0.18 -4.24 0.04 0.00 -1.06 0.00 0.00 42.46 37.03 3ksp s ILE 68 CO -0.19 -0.22 1.22 -0.55 -0.10 0.00 0.00 174.94 175.10 3ksp s SER 69 N 1.41 6.20 0.43 3.58 0.15 -1.26 -1.15 113.70 123.06 3ksp s SER 69 Ca 0.39 -0.68 0.22 0.00 0.70 0.00 0.00 55.95 56.58 3ksp s SER 69 Cb -0.14 -2.53 0.94 0.00 -1.71 0.00 0.00 66.02 62.58 3ksp s SER 69 CO 0.09 -1.71 1.85 -0.33 1.20 0.00 0.00 173.24 174.34 3ksp h GLU 70 N 9.89 0.00 -1.61 5.44 5.08 -1.54 -3.50 114.58 128.34 3ksp h GLU 70 Ca -0.24 0.00 0.28 0.00 -1.00 0.00 0.00 59.36 58.40 3ksp h GLU 70 Cb 1.05 0.00 -0.13 0.00 0.50 0.00 0.00 28.75 30.17 3ksp h GLU 70 CO 1.27 0.27 0.76 0.45 -1.00 0.00 0.00 179.01 180.76 3ksp s SER 71 N -6.33 -0.11 -0.25 1.42 0.15 -1.23 -4.97 113.70 102.37 3ksp s SER 71 Ca -0.01 -0.13 -0.14 0.00 0.70 0.00 0.00 55.95 56.38 3ksp s SER 71 Cb 0.12 0.21 0.08 0.00 -1.71 0.00 0.00 66.02 64.71 3ksp s SER 71 CO 0.65 -0.37 0.62 -0.69 1.20 0.00 0.00 173.24 174.64 3ksp s VAL 73 N -2.57 -0.09 -0.12 4.45 1.01 -0.05 -1.46 120.40 121.58 3ksp s VAL 73 Ca 0.12 0.03 0.01 0.00 0.00 0.00 0.00 61.98 62.14 3ksp s VAL 73 Cb 0.02 -0.90 -0.01 0.00 0.00 0.00 0.00 36.38 35.49 3ksp s VAL 73 CO -0.04 0.01 -0.15 -0.69 0.00 0.00 0.00 175.10 174.23 3ksp s VAL 74 N 1.69 2.85 -0.13 2.92 1.01 -1.26 -0.67 120.40 126.81 3ksp s VAL 74 Ca -0.09 -0.74 -0.00 0.00 0.00 0.00 0.00 61.98 61.15 3ksp s VAL 74 Cb -0.06 -2.18 0.03 0.00 0.00 0.00 0.00 36.38 34.16 3ksp s VAL 74 CO -0.18 0.53 -0.10 -1.61 0.00 0.00 0.00 175.10 173.74 3ksp s GLU 75 N 0.33 1.88 -0.20 2.72 2.02 -0.41 -5.01 118.70 120.02 3ksp s GLU 75 Ca -0.12 -0.42 -0.12 0.00 0.02 0.00 0.00 54.97 54.33 3ksp s GLU 75 Cb -0.16 -1.87 -0.05 0.00 0.10 0.00 0.00 34.13 32.15 3ksp s GLU 75 CO 0.06 -0.27 0.21 0.08 0.02 0.00 0.00 175.26 175.37 3ksp s VAL 76 N 1.60 5.34 0.00 2.63 1.01 -1.26 -0.72 120.40 129.00 3ksp s VAL 76 Ca 0.05 0.35 0.00 0.00 0.00 0.00 0.00 61.98 62.37 3ksp s VAL 76 Cb -0.13 -3.55 0.00 0.00 0.00 0.00 0.00 36.38 32.70 3ksp s VAL 76 CO -0.09 0.38 0.00 0.49 0.00 0.00 0.00 175.10 175.87 3ksp n PHE 77 N 3.87 0.00 0.23 5.22 3.72 0.65 -4.99 117.46 126.16 3ksp n PHE 77 Ca -0.14 0.00 -0.10 0.00 -0.05 0.00 0.00 57.45 57.17 3ksp n PHE 77 Cb 0.52 0.00 -0.05 0.00 -0.94 0.00 0.00 39.48 39.01 3ksp n PHE 77 CO 0.00 0.00 0.00 1.49 -0.05 0.00 0.00 176.76 178.20 3ksp h GLU 78 N 0.00 -0.61 -0.01 -1.08 4.81 -2.02 -3.40 114.58 112.27 3ksp h GLU 78 Ca 0.00 0.04 0.00 0.00 -0.13 0.00 0.00 59.36 59.27 3ksp h GLU 78 Cb 0.00 0.14 0.00 0.00 0.63 0.00 0.00 28.75 29.52 3ksp h GLU 78 CO 0.00 -0.41 -0.11 2.41 -0.73 0.00 0.00 179.01 180.17 3ksp n THR 79 N -5.08 0.00 -4.04 0.32 -1.04 -1.26 -4.92 114.28 98.26 3ksp n THR 79 Ca -0.08 -0.44 -0.07 0.00 -2.04 0.00 0.00 64.05 61.41 3ksp n THR 79 Cb 0.25 1.19 -0.09 0.00 -1.82 0.00 0.00 70.33 69.85 3ksp n THR 79 CO 0.00 0.00 0.00 0.42 -0.64 0.00 0.00 175.07 174.85 3ksp s THR 80 N -1.20 0.20 0.01 12.58 -4.23 -1.26 -0.64 115.64 121.10 3ksp s THR 80 Ca 0.11 -1.66 0.02 0.00 -1.18 0.00 0.00 61.69 58.98 3ksp s THR 80 Cb 0.09 -1.46 -0.01 0.00 1.34 0.00 0.00 72.50 72.46 3ksp s THR 80 CO 0.21 -0.92 -0.06 0.00 -0.54 0.00 0.00 174.62 173.31 3ksp s ALA 81 N -3.87 0.48 -0.17 3.99 0.00 -0.59 -0.25 121.76 121.35 3ksp s ALA 81 Ca 0.06 -0.42 0.01 0.00 0.00 0.00 0.00 51.96 51.62 3ksp s ALA 81 Cb 0.07 -0.05 0.01 0.00 0.00 0.00 0.00 23.12 23.15 3ksp s ALA 81 CO -0.10 0.06 -0.19 -1.17 0.00 0.00 0.00 175.76 174.36 3ksp s LEU 82 N -0.64 2.20 -0.13 0.00 2.96 0.10 -1.15 118.68 122.02 3ksp s LEU 82 Ca -0.02 -0.61 0.01 0.00 -0.22 0.00 0.00 54.13 53.29 3ksp s LEU 82 Cb -0.05 -1.50 -0.01 0.00 0.50 0.00 0.00 46.19 45.14 3ksp s LEU 82 CO 0.00 0.02 -0.16 -0.69 -1.32 0.00 0.00 176.35 174.20 3ksp s VAL 83 N 1.17 2.71 -0.09 1.68 1.01 -0.57 -1.29 120.40 125.01 3ksp s VAL 83 Ca 0.02 -0.78 0.02 0.00 0.00 0.00 0.00 61.98 61.24 3ksp s VAL 83 Cb -0.14 -2.12 -0.02 0.00 0.00 0.00 0.00 36.38 34.10 3ksp s VAL 83 CO -0.09 0.53 -0.14 -1.10 0.00 0.00 0.00 175.10 174.30 3ksp s GLN 84 N 0.46 2.97 -0.04 2.72 -0.21 0.16 -1.23 119.66 124.48 3ksp s GLN 84 Ca -0.12 -0.69 -0.08 0.00 0.02 0.00 0.00 55.36 54.49 3ksp s GLN 84 Cb -0.16 -2.51 0.01 0.00 1.00 0.00 0.00 33.01 31.35 3ksp s GLN 84 CO 0.05 0.40 0.20 -2.00 -2.12 0.00 0.00 175.29 171.82 3ksp s GLU 85 N -0.15 0.37 -0.28 2.91 2.12 -0.48 -0.87 118.70 122.31 3ksp s GLU 85 Ca -0.01 0.00 -0.09 0.00 0.36 0.00 0.00 54.97 55.24 3ksp s GLU 85 Cb -0.13 0.17 -0.02 0.00 0.26 0.00 0.00 34.13 34.40 3ksp s GLU 85 CO 0.03 -0.08 0.12 0.42 -0.54 0.00 0.00 175.26 175.21 3ksp s ILE 86 N -0.55 4.48 0.05 -3.70 1.01 -0.53 -0.28 121.20 121.67 3ksp s ILE 86 Ca -0.06 -0.31 0.07 0.00 0.00 0.00 0.00 60.65 60.35 3ksp s ILE 86 Cb -0.04 -3.20 -0.03 0.00 0.01 0.00 0.00 42.46 39.20 3ksp s ILE 86 CO 0.01 0.19 -0.17 0.68 0.00 0.00 0.00 174.94 175.65 3ksp s VAL 87 N 1.61 2.91 -0.31 2.92 -7.23 -0.52 -1.22 120.40 118.56 3ksp s VAL 87 Ca 0.05 -1.20 -0.05 0.00 -1.81 0.00 0.00 61.98 58.97 3ksp s VAL 87 Cb -0.16 -2.25 0.03 0.00 0.56 0.00 0.00 36.38 34.56 3ksp s VAL 87 CO 0.05 0.29 0.05 -0.70 -0.31 0.00 0.00 175.10 174.48 3ksp s GLU 88 N -1.59 2.70 -0.07 4.82 2.12 -0.30 -1.17 118.70 125.23 3ksp s GLU 88 Ca 0.16 -1.10 -0.16 0.00 0.36 0.00 0.00 54.97 54.22 3ksp s GLU 88 Cb -0.11 -3.30 -0.05 0.00 0.26 0.00 0.00 34.13 30.93 3ksp s GLU 88 CO 0.07 -0.57 0.43 -0.51 -0.54 0.00 0.00 175.26 174.14 3ksp s ASP 89 N 1.37 6.72 -0.20 -1.70 1.01 0.44 -1.32 116.67 122.98 3ksp s ASP 89 Ca -0.01 0.85 0.00 0.00 0.71 0.00 0.00 52.55 54.10 3ksp s ASP 89 Cb -0.19 -2.26 0.05 0.00 1.01 0.00 0.00 42.92 41.53 3ksp s ASP 89 CO 0.01 0.15 -0.06 -1.00 0.21 0.00 0.00 175.17 174.48 3ksp s HIS 90 N -0.15 2.13 0.10 4.23 3.76 -0.15 -1.88 115.29 123.34 3ksp s HIS 90 Ca 0.24 -1.47 -0.13 0.00 -0.15 0.00 0.00 55.06 53.55 3ksp s HIS 90 Cb -0.16 -1.49 0.02 0.00 1.11 0.00 0.00 32.58 32.06 3ksp s HIS 90 CO 0.11 -0.71 0.30 -0.59 -0.85 0.00 0.00 174.74 173.00 3ksp s PHE 91 N 1.49 -0.05 0.01 1.40 -0.12 -0.94 -1.59 117.98 118.18 3ksp s PHE 91 Ca -0.03 -0.31 -0.07 0.00 -0.05 0.00 0.00 56.93 56.47 3ksp s PHE 91 Cb -0.17 0.11 -0.05 0.00 -0.63 0.00 0.00 43.02 42.28 3ksp s PHE 91 CO -0.07 -0.62 0.29 -1.12 -0.05 0.00 0.00 175.22 173.64 3ksp s SER 92 N -2.78 6.52 -0.28 1.98 0.01 -0.14 -0.47 113.70 118.54 3ksp s SER 92 Ca 0.03 0.60 0.00 0.00 1.31 0.00 0.00 55.95 57.90 3ksp s SER 92 Cb 0.03 -2.11 0.15 0.00 0.21 0.00 0.00 66.02 64.30 3ksp s SER 92 CO -0.11 0.25 0.35 -0.47 0.41 0.00 0.00 173.24 173.67 3ksp s TYR 93 N -1.30 -0.73 -0.30 2.43 6.14 -0.87 -1.68 117.35 121.05 3ksp s TYR 93 Ca 0.28 0.12 -0.00 0.00 0.64 0.00 0.00 57.07 58.10 3ksp s TYR 93 Cb -0.13 -0.29 0.00 0.00 0.42 0.00 0.00 41.96 41.95 3ksp s TYR 93 CO 0.16 -0.93 0.04 0.41 0.64 0.00 0.00 175.55 175.87 3ksp n GLY 94 N 5.33 0.32 3.03 8.97 0.00 -1.25 -3.79 105.19 117.79 3ksp n GLY 94 Ca -0.01 -0.69 0.00 0.00 0.00 0.00 0.00 46.02 45.32 3ksp n GLY 94 CO 0.00 0.00 0.00 -0.96 0.00 0.00 0.00 173.32 172.36 3ksp n ARG 95 N -1.34 0.00 0.00 1.61 1.85 -1.26 -5.24 116.66 112.28 3ksp n ARG 95 Ca -0.03 0.00 0.00 0.00 -1.00 0.00 0.00 57.85 56.82 3ksp n ARG 95 Cb 0.53 -1.63 0.00 0.00 -1.05 0.00 0.00 32.46 30.30 3ksp n ARG 95 CO 0.00 0.00 0.00 0.43 -0.01 0.00 0.00 177.63 178.05 3ksp n SER 96 N 0.00 0.00 -3.63 2.89 7.64 -1.25 -5.10 113.62 114.16 3ksp n SER 96 Ca 0.00 0.00 -0.04 0.00 1.01 0.00 0.00 58.87 59.84 3ksp n SER 96 Cb 0.00 0.00 -0.06 0.00 -1.01 0.00 0.00 64.21 63.14 3ksp n SER 96 CO 0.00 0.00 0.00 -0.31 -3.01 0.00 0.00 175.04 171.72 3ksp s TYR 98 N 1.29 -0.15 0.05 1.43 1.51 0.38 -2.04 117.35 119.82 3ksp s TYR 98 Ca 0.00 0.31 0.07 0.00 -1.01 0.00 0.00 57.07 56.44 3ksp s TYR 98 Cb 0.00 0.47 -0.03 0.00 -0.11 0.00 0.00 41.96 42.29 3ksp s TYR 98 CO 0.00 -0.10 -0.20 0.42 -1.11 0.00 0.00 175.55 174.56 3ksp s ILE 99 N -0.48 1.59 -0.28 2.71 1.01 -1.26 -2.21 121.20 122.28 3ksp s ILE 99 Ca 0.06 -1.21 -0.23 0.00 0.00 0.00 0.00 60.65 59.27 3ksp s ILE 99 Cb -0.03 -1.39 0.09 0.00 0.01 0.00 0.00 42.46 41.14 3ksp s ILE 99 CO -0.09 0.14 0.83 -0.83 0.00 0.00 0.00 174.94 174.99 3ksp s GLY 100 N -1.26 -0.39 0.03 6.18 0.00 -0.79 -5.01 107.32 106.08 3ksp s GLY 100 Ca 0.06 2.39 0.02 0.00 0.00 0.00 0.00 44.72 47.19 3ksp s GLY 100 CO 0.02 1.95 0.03 0.50 0.00 0.00 0.00 173.10 175.60 3ksp s ARG 101 N 0.61 2.82 0.00 2.90 0.52 -1.26 -0.42 118.95 124.12 3ksp s ARG 101 Ca -0.01 -0.64 -0.07 0.00 -0.52 0.00 0.00 55.73 54.49 3ksp s ARG 101 Cb -0.05 -2.70 0.00 0.00 0.52 0.00 0.00 34.95 32.72 3ksp s ARG 101 CO -0.06 0.60 0.14 -0.06 0.02 0.00 0.00 175.30 175.95 3ksp s PHE 102 N -1.20 0.03 -0.26 -0.53 0.08 -0.31 -1.12 117.98 114.66 3ksp s PHE 102 Ca 0.23 -0.11 -0.14 0.00 0.12 0.00 0.00 56.93 57.02 3ksp s PHE 102 Cb -0.12 -0.04 -0.04 0.00 -0.57 0.00 0.00 43.02 42.25 3ksp s PHE 102 CO 0.15 -0.29 0.35 0.50 -0.10 0.00 0.00 175.22 175.83 3ksp s ARG 103 N -1.36 4.02 0.13 0.44 6.06 -0.24 -1.44 118.95 126.57 3ksp s ARG 103 Ca -0.14 0.01 0.10 0.00 -2.50 0.00 0.00 55.73 53.20 3ksp s ARG 103 Cb -0.07 -3.64 -0.04 0.00 0.06 0.00 0.00 34.95 31.25 3ksp s ARG 103 CO 0.02 -0.23 -0.25 -1.54 -2.50 0.00 0.00 175.30 170.79 3ksp s SER 104 N 1.58 3.17 -0.01 -2.12 1.04 0.61 -0.81 113.70 117.16 3ksp s SER 104 Ca 0.14 -0.76 0.05 0.00 0.48 0.00 0.00 55.95 55.86 3ksp s SER 104 Cb -0.16 -0.21 -0.01 0.00 0.10 0.00 0.00 66.02 65.74 3ksp s SER 104 CO 0.10 0.14 -0.16 0.54 0.98 0.00 0.00 173.24 174.84 3ksp s VAL 105 N -1.19 1.26 0.07 5.02 0.11 -0.71 -1.38 120.40 123.58 3ksp s VAL 105 Ca 0.14 -0.71 0.02 0.00 -2.93 0.00 0.00 61.98 58.49 3ksp s VAL 105 Cb -0.10 -1.06 -0.03 0.00 -1.53 0.00 0.00 36.38 33.66 3ksp s VAL 105 CO 0.06 0.33 -0.07 -0.44 -3.33 0.00 0.00 175.10 171.65 3ksp s SER 106 N -0.44 1.01 -0.05 3.54 0.01 -0.36 -1.14 113.70 116.27 3ksp s SER 106 Ca 0.06 -0.81 0.04 0.00 1.31 0.00 0.00 55.95 56.56 3ksp s SER 106 Cb -0.06 0.07 -0.00 0.00 0.21 0.00 0.00 66.02 66.23 3ksp s SER 106 CO -0.00 -0.35 -0.18 -0.22 0.41 0.00 0.00 173.24 172.90 3ksp s LEU 107 N -2.40 1.91 0.09 2.44 2.96 -0.57 -1.51 118.68 121.60 3ksp s LEU 107 Ca 0.02 -0.37 0.07 0.00 -0.22 0.00 0.00 54.13 53.63 3ksp s LEU 107 Cb -0.01 -1.01 -0.04 0.00 0.50 0.00 0.00 46.19 45.63 3ksp s LEU 107 CO -0.03 0.15 -0.11 -0.31 -1.32 0.00 0.00 176.35 174.74 3ksp s TYR 108 N 0.08 2.73 -0.16 5.38 1.51 -0.30 -1.21 117.35 125.38 3ksp s TYR 108 Ca -0.05 -0.16 0.02 0.00 -1.01 0.00 0.00 57.07 55.87 3ksp s TYR 108 Cb -0.12 -1.45 0.02 0.00 -0.11 0.00 0.00 41.96 40.29 3ksp s TYR 108 CO 0.03 0.40 -0.21 -1.58 -1.11 0.00 0.00 175.55 173.09 3ksp s HIS 109 N -1.17 2.74 -0.47 2.71 2.46 -0.21 -1.54 115.29 119.81 3ksp s HIS 109 Ca 0.20 -1.51 -0.18 0.00 0.47 0.00 0.00 55.06 54.04 3ksp s HIS 109 Cb -0.11 -1.88 0.05 0.00 -0.13 0.00 0.00 32.58 30.51 3ksp s HIS 109 CO 0.12 -0.72 0.51 -0.46 -2.47 0.00 0.00 174.74 171.71 3ksp s TRP 110 N 1.10 3.14 0.01 3.88 -0.11 0.18 -1.11 118.94 126.04 3ksp s TRP 110 Ca 0.00 -0.61 0.00 0.00 1.22 0.00 0.00 56.10 56.71 3ksp s TRP 110 Cb -0.14 -3.26 -0.01 0.00 -1.50 0.00 0.00 33.47 28.56 3ksp s TRP 110 CO -0.08 -0.87 -0.02 0.00 -4.62 0.00 0.00 176.95 171.35 3ksp s ALA 111 N 2.21 0.10 -1.51 5.86 0.00 -0.49 -4.80 121.76 123.11 3ksp s ALA 111 Ca 0.11 -0.41 -0.12 0.00 0.00 0.00 0.00 51.96 51.53 3ksp s ALA 111 Cb -0.20 0.10 0.08 0.00 0.00 0.00 0.00 23.12 23.10 3ksp s ALA 111 CO 0.11 -0.11 0.96 0.09 0.00 0.00 0.00 175.76 176.81 3ksp n ASN 112 N 2.06 -4.49 -1.74 0.00 3.02 -1.26 -1.57 115.26 111.27 3ksp n ASN 112 Ca -0.20 -0.78 -0.18 0.00 -0.03 0.00 0.00 54.58 53.39 3ksp n ASN 112 Cb 0.57 -3.91 -0.04 0.00 -0.61 0.00 0.00 39.78 35.79 3ksp n ASN 112 CO 0.00 0.00 0.00 -0.62 -2.62 0.00 0.00 177.26 174.02 3ksp n GLU 113 N -4.66 -1.35 -3.91 3.52 -0.58 -1.26 -4.98 120.64 107.43 3ksp n GLU 113 Ca 0.01 0.99 -0.09 0.00 -0.42 0.00 0.00 57.16 57.64 3ksp n GLU 113 Cb 0.54 -5.38 -0.09 0.00 -0.57 0.00 0.00 31.44 25.95 3ksp n GLU 113 CO 0.00 0.00 0.00 0.20 -0.48 0.00 0.00 177.13 176.85 3ksp s GLY 114 N -2.47 0.15 0.03 0.62 0.00 -0.61 -5.11 107.32 99.93 3ksp s GLY 114 Ca 0.00 -0.57 -0.01 0.00 0.00 0.00 0.00 44.72 44.14 3ksp s GLY 114 CO 0.00 -0.73 0.18 -0.98 0.00 0.00 0.00 173.10 171.57 3ksp s TRP 115 N -3.06 3.48 0.06 1.90 0.52 -1.26 -1.40 118.94 119.18 3ksp s TRP 115 Ca -0.01 0.27 0.03 0.00 0.02 0.00 0.00 56.10 56.41 3ksp s TRP 115 Cb 0.01 -1.77 -0.03 0.00 -1.15 0.00 0.00 33.47 30.54 3ksp s TRP 115 CO -0.07 0.60 -0.10 0.15 0.02 0.00 0.00 176.95 177.55 3ksp s LYS 116 N -2.24 0.70 -0.15 4.98 1.02 -0.26 -4.96 119.74 118.82 3ksp s LYS 116 Ca 0.31 -0.93 -0.29 0.00 0.02 0.00 0.00 55.97 55.08 3ksp s LYS 116 Cb -0.13 -0.52 -0.00 0.00 -0.52 0.00 0.00 37.83 36.66 3ksp s LYS 116 CO 0.23 0.10 1.03 -0.46 -0.92 0.00 0.00 175.35 175.33 3ksp s TRP 117 N -1.64 3.43 -0.10 3.18 -0.00 -0.01 -1.05 118.94 122.76 3ksp s TRP 117 Ca -0.03 1.53 -0.01 0.00 -0.00 0.00 0.00 56.10 57.59 3ksp s TRP 117 Cb -0.08 -3.23 -0.06 0.00 -0.00 0.00 0.00 33.47 30.11 3ksp s TRP 117 CO 0.01 -0.36 -0.09 1.58 -0.00 0.00 0.00 176.95 178.09 3ksp n HIS 118 N 5.54 0.00 -3.89 5.86 -0.00 -0.35 -0.53 115.22 121.85 3ksp n HIS 118 Ca 0.10 0.00 -0.11 0.00 -0.00 0.00 0.00 57.72 57.71 3ksp n HIS 118 Cb 0.48 -0.36 -0.11 0.00 -0.00 0.00 0.00 29.99 29.99 3ksp n HIS 118 CO 0.00 0.00 0.00 0.12 -0.00 0.00 0.00 176.34 176.46 3ksp s PHE 119 N -2.19 0.04 -0.04 1.57 5.36 -1.01 -1.95 117.98 119.76 3ksp s PHE 119 Ca -0.13 -0.09 -0.08 0.00 -0.96 0.00 0.00 56.93 55.67 3ksp s PHE 119 Cb 0.04 -0.05 0.01 0.00 -0.34 0.00 0.00 43.02 42.68 3ksp s PHE 119 CO 0.21 -0.18 0.19 -1.58 -1.46 0.00 0.00 175.22 172.40 3ksp s HIS 120 N -0.87 -0.13 -0.08 10.12 5.65 -0.68 -1.51 115.29 127.78 3ksp s HIS 120 Ca -0.10 0.29 -0.06 0.00 0.25 0.00 0.00 55.06 55.44 3ksp s HIS 120 Cb -0.06 0.04 0.03 0.00 -1.18 0.00 0.00 32.58 31.41 3ksp s HIS 120 CO 0.00 -0.20 0.21 -1.14 -0.65 0.00 0.00 174.74 172.97 3ksp s GLN 121 N -0.54 0.22 -0.09 2.88 0.74 -0.29 -0.47 119.66 122.11 3ksp s GLN 121 Ca -0.06 0.35 -0.02 0.00 0.05 0.00 0.00 55.36 55.67 3ksp s GLN 121 Cb -0.04 0.04 -0.03 0.00 1.10 0.00 0.00 33.01 34.08 3ksp s GLN 121 CO 0.01 -0.07 0.00 -0.51 -0.55 0.00 0.00 175.29 174.18 3ksp s LEU 122 N 0.43 3.59 -0.16 3.68 1.43 0.02 -1.74 118.68 125.93 3ksp s LEU 122 Ca -0.03 0.14 0.00 0.00 -1.03 0.00 0.00 54.13 53.22 3ksp s LEU 122 Cb -0.04 -1.82 0.03 0.00 0.03 0.00 0.00 46.19 44.39 3ksp s LEU 122 CO -0.02 0.37 -0.09 -0.89 0.23 0.00 0.00 176.35 175.94 3ksp s THR 123 N -0.82 1.37 0.40 5.49 2.01 0.01 -3.86 115.64 120.24 3ksp s THR 123 Ca 0.13 -0.68 -0.27 0.00 0.31 0.00 0.00 61.69 61.17 3ksp s THR 123 Cb -0.11 -1.42 -0.10 0.00 0.01 0.00 0.00 72.50 70.87 3ksp s THR 123 CO 0.02 0.27 1.45 -2.65 -0.69 0.00 0.00 174.62 173.02 3ksp n PRO 124 N 4.80 2.49 -4.39 4.92 -0.02 -1.26 -1.08 135.00 140.46 3ksp n PRO 124 Ca -0.14 0.88 -0.25 0.00 -2.02 0.00 0.00 63.50 61.97 3ksp n PRO 124 Cb 0.48 -2.63 -0.10 0.00 -0.02 0.00 0.00 33.50 31.24 3ksp n PRO 124 CO 0.00 0.00 0.00 -0.51 1.98 0.00 0.00 175.50 176.97 3ksp s LEU 125 N -2.19 2.74 0.58 2.45 1.43 -0.27 -4.78 118.68 118.64 3ksp s LEU 125 Ca 0.56 -0.83 -0.20 0.00 -1.03 0.00 0.00 54.13 52.63 3ksp s LEU 125 Cb -0.47 -1.34 -0.04 0.00 0.03 0.00 0.00 46.19 44.37 3ksp s LEU 125 CO 0.62 0.06 1.29 -1.81 0.23 0.00 0.00 176.35 176.74 3ksp s ASP 126 N -3.22 5.12 0.76 2.29 1.01 -1.26 -4.29 116.67 117.07 3ksp s ASP 126 Ca 0.27 2.60 -0.15 0.00 0.71 0.00 0.00 52.55 55.98 3ksp s ASP 126 Cb -0.07 -2.62 0.05 0.00 1.01 0.00 0.00 42.92 41.30 3ksp s ASP 126 CO 0.15 -1.66 1.23 -2.16 0.21 0.00 0.00 175.17 172.95 3ksp s PRO 127 N -3.13 1.93 0.00 8.23 0.04 -1.26 -4.78 135.00 136.02 3ksp s PRO 127 Ca 0.76 1.86 0.19 0.00 0.04 0.00 0.00 61.00 63.85 3ksp s PRO 127 Cb -0.36 -1.80 1.16 0.00 0.04 0.00 0.00 34.50 33.54 3ksp s PRO 127 CO 0.41 -2.02 1.55 0.43 0.04 0.00 0.00 177.00 177.41