#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3h1k n HIS 3 N 0.00 0.00 -3.90 1.39 8.25 -1.26 -5.11 115.22 114.59 3h1k n HIS 3 Ca 0.00 0.00 -0.30 0.00 -0.26 0.00 0.00 57.72 57.16 3h1k n HIS 3 Cb 0.00 0.00 -0.14 0.00 1.12 0.00 0.00 29.99 30.97 3h1k n HIS 3 CO 0.00 0.00 0.00 -0.06 0.64 0.00 0.00 176.34 176.92 3h1k s PHE 4 N 0.00 2.93 0.00 4.41 2.99 -1.26 -4.73 117.98 122.33 3h1k s PHE 4 Ca 0.00 -2.94 0.00 0.00 0.00 0.00 0.00 56.93 53.99 3h1k s PHE 4 Cb 0.00 -2.59 0.00 0.00 0.00 0.00 0.00 43.02 40.43 3h1k s PHE 4 CO 0.00 -0.78 0.00 0.41 -0.00 0.00 0.00 175.22 174.85 3h1k n GLY 5 N 3.41 2.41 0.16 4.36 0.00 -1.26 -4.97 105.19 109.30 3h1k n GLY 5 Ca 0.05 -0.27 0.04 0.00 0.00 0.00 0.00 46.02 45.84 3h1k n GLY 5 CO 0.00 0.00 0.00 3.43 0.00 0.00 0.00 173.32 176.75 3h1k h ASN 6 N 1.11 0.00 0.00 1.61 2.35 -2.01 -3.42 115.58 115.22 3h1k h ASN 6 Ca 0.00 0.00 0.00 0.00 -0.55 0.00 0.00 56.30 55.75 3h1k h ASN 6 Cb 0.00 0.00 0.00 0.00 0.05 0.00 0.00 38.32 38.37 3h1k h ASN 6 CO 0.00 0.45 0.00 0.18 -1.65 0.00 0.00 177.43 176.41 3h1k n LEU 7 N -3.36 0.00 -3.94 1.61 4.77 -1.26 -4.88 117.00 109.94 3h1k n LEU 7 Ca 0.01 0.00 -0.09 0.00 -0.03 0.00 0.00 56.01 55.90 3h1k n LEU 7 Cb 0.63 0.00 -0.07 0.00 -2.33 0.00 0.00 43.42 41.65 3h1k n LEU 7 CO 0.39 0.00 -0.05 0.00 -1.33 0.00 0.00 177.39 176.40 3h1k s ALA 8 N -1.33 -0.02 -0.45 -1.18 0.00 -1.26 -5.12 121.76 112.39 3h1k s ALA 8 Ca 0.00 -0.84 -0.24 0.00 0.00 0.00 0.00 51.96 50.88 3h1k s ALA 8 Cb 0.00 0.76 0.03 0.00 0.00 0.00 0.00 23.12 23.90 3h1k s ALA 8 CO 0.00 -0.60 0.85 0.50 0.00 0.00 0.00 175.76 176.50 3h1k s ARG 9 N -3.94 3.47 -0.10 0.00 6.06 -1.26 -5.03 118.95 118.15 3h1k s ARG 9 Ca 0.14 0.03 0.04 0.00 -2.50 0.00 0.00 55.73 53.43 3h1k s ARG 9 Cb 0.04 -3.93 0.00 0.00 0.06 0.00 0.00 34.95 31.12 3h1k s ARG 9 CO -0.03 -1.15 -0.22 0.08 -2.50 0.00 0.00 175.30 171.48 3h1k s VAL 10 N 3.48 1.93 0.08 7.11 1.01 -1.26 -5.13 120.40 127.62 3h1k s VAL 10 Ca 0.33 -0.94 0.04 0.00 0.00 0.00 0.00 61.98 61.41 3h1k s VAL 10 Cb -0.11 -1.68 -0.03 0.00 0.00 0.00 0.00 36.38 34.56 3h1k s VAL 10 CO 0.24 0.53 -0.11 -0.13 0.00 0.00 0.00 175.10 175.63 3h1k s ARG 11 N 0.43 0.78 -1.09 2.72 0.52 -1.26 -4.91 118.95 116.14 3h1k s ARG 11 Ca -0.17 -1.02 -0.13 0.00 -0.52 0.00 0.00 55.73 53.89 3h1k s ARG 11 Cb -0.17 -0.58 -0.04 0.00 0.52 0.00 0.00 34.95 34.67 3h1k s ARG 11 CO 0.07 0.11 0.86 0.72 0.02 0.00 0.00 175.30 177.08 3h1k n HIS 12 N 0.96 -2.21 -4.15 -0.53 8.25 -1.26 -5.02 115.22 111.26 3h1k n HIS 12 Ca -0.19 0.67 -0.19 0.00 -0.26 0.00 0.00 57.72 57.74 3h1k n HIS 12 Cb 0.56 -3.80 -0.16 0.00 1.12 0.00 0.00 29.99 27.71 3h1k n HIS 12 CO 0.00 0.00 0.00 0.42 0.64 0.00 0.00 176.34 177.40 3h1k s ILE 13 N -3.42 0.50 -0.03 1.59 1.01 -1.26 -5.13 121.20 114.46 3h1k s ILE 13 Ca 0.47 -0.11 0.05 0.00 0.00 0.00 0.00 60.65 61.06 3h1k s ILE 13 Cb -0.11 -0.52 -0.03 0.00 0.01 0.00 0.00 42.46 41.81 3h1k s ILE 13 CO 0.80 0.21 -0.18 -0.63 0.00 0.00 0.00 174.94 175.14 3h1k s ILE 14 N 0.88 2.76 0.00 2.92 1.01 -1.26 -5.11 121.20 122.39 3h1k s ILE 14 Ca -0.11 -0.89 0.02 0.00 0.00 0.00 0.00 60.65 59.66 3h1k s ILE 14 Cb -0.14 -2.07 -0.01 0.00 0.01 0.00 0.00 42.46 40.26 3h1k s ILE 14 CO 0.00 0.55 -0.05 0.42 0.00 0.00 0.00 174.94 175.86 3h1k s THR 15 N -0.73 0.38 0.01 2.92 -4.23 -1.26 -5.14 115.64 107.60 3h1k s THR 15 Ca 0.12 -0.28 0.05 0.00 -1.18 0.00 0.00 61.69 60.40 3h1k s THR 15 Cb -0.10 -0.34 -0.02 0.00 1.34 0.00 0.00 72.50 73.38 3h1k s THR 15 CO 0.01 0.06 -0.16 -0.31 -0.54 0.00 0.00 174.62 173.68 3h1k s TYR 16 N -0.22 1.41 0.17 3.99 1.51 -1.26 -5.15 117.35 117.81 3h1k s TYR 16 Ca 0.01 -0.30 -0.17 0.00 -1.01 0.00 0.00 57.07 55.61 3h1k s TYR 16 Cb -0.03 -0.89 0.03 0.00 -0.11 0.00 0.00 41.96 40.97 3h1k s TYR 16 CO -0.00 0.00 0.48 -1.12 -1.11 0.00 0.00 175.55 173.80 3h1k s SER 17 N -0.63 -0.24 0.17 2.29 0.01 -1.26 -5.18 113.70 108.86 3h1k s SER 17 Ca 0.05 -0.45 0.09 0.00 1.31 0.00 0.00 55.95 56.95 3h1k s SER 17 Cb -0.07 0.54 -0.04 0.00 0.21 0.00 0.00 66.02 66.66 3h1k s SER 17 CO 0.00 -0.99 -0.20 -0.76 0.41 0.00 0.00 173.24 171.70 3h1k s LEU 18 N -2.86 2.43 0.58 2.44 1.43 -1.26 -5.11 118.68 116.33 3h1k s LEU 18 Ca 0.08 -0.85 -0.19 0.00 -1.03 0.00 0.00 54.13 52.14 3h1k s LEU 18 Cb 0.00 -0.93 -0.06 0.00 0.03 0.00 0.00 46.19 45.23 3h1k s LEU 18 CO -0.05 0.02 0.93 -0.24 0.23 0.00 0.00 176.35 177.24 3h1k n SER 19 N 0.33 0.66 -0.09 2.29 2.88 -1.26 -4.81 113.62 113.62 3h1k n SER 19 Ca -0.13 0.82 -0.06 0.00 -1.33 0.00 0.00 58.87 58.17 3h1k n SER 19 Cb 0.57 -1.37 0.01 0.00 -0.75 0.00 0.00 64.21 62.67 3h1k n SER 19 CO 0.00 0.00 0.00 -0.65 -1.23 0.00 0.00 175.04 173.16 3h1k h PRO 20 N 0.57 0.13 -0.67 -1.46 0.11 -1.99 -1.95 132.00 126.74 3h1k h PRO 20 Ca -0.48 -0.01 0.16 0.00 0.11 0.00 0.00 66.00 65.79 3h1k h PRO 20 Cb 1.36 -0.03 -0.04 0.00 0.11 0.00 0.00 31.00 32.41 3h1k h PRO 20 CO 0.51 0.09 0.47 0.74 -0.21 0.00 0.00 178.00 179.60 3h1k h PHE 21 N 0.14 0.22 0.00 0.65 0.04 -1.99 -0.09 116.94 115.91 3h1k h PHE 21 Ca 0.16 0.01 -0.19 0.00 2.80 0.00 0.00 57.97 60.75 3h1k h PHE 21 Cb 0.20 -0.07 -0.03 0.00 2.20 0.00 0.00 35.95 38.25 3h1k h PHE 21 CO -0.21 0.08 -0.92 0.93 -0.60 0.00 0.00 178.31 177.59 3h1k h GLU 22 N 0.18 0.00 0.00 1.51 4.39 -1.71 -3.47 114.58 115.48 3h1k h GLU 22 Ca 0.33 0.00 -0.26 0.00 0.34 0.00 0.00 59.36 59.77 3h1k h GLU 22 Cb 1.03 0.00 -0.01 0.00 -0.10 0.00 0.00 28.75 29.67 3h1k h GLU 22 CO -0.06 0.83 -0.09 0.00 -1.16 0.00 0.00 179.01 178.53 3h1k n GLN 23 N -3.29 0.97 -3.34 2.33 10.64 -0.05 -5.03 117.38 119.62 3h1k n GLN 23 Ca -0.01 -1.59 -0.35 0.00 -1.83 0.00 0.00 57.00 53.22 3h1k n GLN 23 Cb 0.89 0.05 -0.06 0.00 -0.86 0.00 0.00 30.24 30.26 3h1k n GLN 23 CO 0.00 0.00 0.00 1.03 -1.83 0.00 0.00 177.06 176.26 3h1k s ARG 24 N -3.17 3.99 0.01 2.61 0.52 -1.26 -4.92 118.95 116.73 3h1k s ARG 24 Ca 0.21 0.51 -0.05 0.00 -0.52 0.00 0.00 55.73 55.88 3h1k s ARG 24 Cb -0.02 -2.90 -0.02 0.00 0.52 0.00 0.00 34.95 32.52 3h1k s ARG 24 CO 0.14 0.46 1.08 0.00 0.02 0.00 0.00 175.30 176.99 3h1k h ALA 25 N 3.47 -0.86 -2.75 2.13 0.00 -2.00 -3.38 119.26 115.87 3h1k h ALA 25 Ca -0.48 -0.03 -0.60 0.00 0.00 0.00 0.00 54.91 53.79 3h1k h ALA 25 Cb 1.19 0.27 -0.40 0.00 0.00 0.00 0.00 17.79 18.85 3h1k h ALA 25 CO 0.66 -0.86 -0.80 0.42 0.00 0.00 0.00 179.25 178.68 3h1k s ILE 26 N -3.39 1.19 0.35 0.00 1.01 -1.26 -5.12 121.20 113.97 3h1k s ILE 26 Ca -0.02 -2.81 -0.27 0.00 0.00 0.00 0.00 60.65 57.54 3h1k s ILE 26 Cb 0.01 -1.82 -0.09 0.00 0.01 0.00 0.00 42.46 40.57 3h1k s ILE 26 CO 0.08 -1.04 1.11 -2.16 0.00 0.00 0.00 174.94 172.94 3h1k s PRO 27 N -0.00 4.34 -1.06 2.79 0.04 -1.26 -4.35 135.00 135.50 3h1k s PRO 27 Ca 0.24 1.76 -0.19 0.00 0.04 0.00 0.00 61.00 62.85 3h1k s PRO 27 Cb -0.11 -2.87 0.01 0.00 0.04 0.00 0.00 34.50 31.56 3h1k s PRO 27 CO -0.09 -0.04 0.72 0.09 0.04 0.00 0.00 177.00 177.71 3h1k n ASN 28 N 0.54 -5.13 -0.00 6.66 3.02 -1.26 -4.67 115.26 114.41 3h1k n ASN 28 Ca 0.02 -1.00 0.02 0.00 -0.03 0.00 0.00 54.58 53.59 3h1k n ASN 28 Cb 0.46 -2.71 0.37 0.00 -0.61 0.00 0.00 39.78 37.29 3h1k n ASN 28 CO 0.00 0.00 0.00 0.40 -2.62 0.00 0.00 177.26 175.04 3h1k h ILE 29 N -1.54 1.15 0.00 2.41 2.04 -1.97 -0.80 117.51 118.80 3h1k h ILE 29 Ca -0.61 -0.45 -0.13 0.00 1.00 0.00 0.00 64.86 64.67 3h1k h ILE 29 Cb 1.35 0.69 -0.02 0.00 -0.74 0.00 0.00 36.82 38.10 3h1k h ILE 29 CO 0.45 0.17 -1.13 0.49 0.00 0.00 0.00 178.15 178.13 3h1k n PHE 30 N -4.39 0.59 0.30 1.37 3.01 -1.26 -1.55 117.46 115.53 3h1k n PHE 30 Ca 0.02 0.26 0.19 0.00 1.01 0.00 0.00 57.45 58.93 3h1k n PHE 30 Cb 0.14 -0.83 0.95 0.00 -0.01 0.00 0.00 39.48 39.73 3h1k n PHE 30 CO 0.00 0.00 0.00 0.66 1.01 0.00 0.00 176.76 178.43 3h1k h SER 31 N -1.00 0.00 0.00 4.37 4.64 -1.97 -3.38 113.55 116.22 3h1k h SER 31 Ca -0.20 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.12 3h1k h SER 31 Cb 0.99 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.08 3h1k h SER 31 CO -0.12 0.00 -0.35 -0.67 -0.87 0.00 0.00 176.83 174.82 3h1k n ASP 32 N -2.89 0.02 0.00 4.97 2.03 -0.98 -4.87 116.55 114.84 3h1k n ASP 32 Ca -0.02 0.03 0.00 0.00 0.52 0.00 0.00 54.79 55.32 3h1k n ASP 32 Cb 0.13 0.01 0.00 0.00 -0.72 0.00 0.00 41.12 40.54 3h1k n ASP 32 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 3h1k n ALA 33 N -2.75 0.00 -0.35 -1.67 0.00 -0.34 -2.91 120.51 112.49 3h1k n ALA 33 Ca 0.00 0.00 0.04 0.00 0.00 0.00 0.00 53.44 53.48 3h1k n ALA 33 Cb 0.17 0.05 0.12 0.00 0.00 0.00 0.00 19.45 19.79 3h1k n ALA 33 CO 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 177.50 177.43 3h1k h LEU 34 N 0.00 -0.98 -1.55 0.00 3.38 -1.48 0.93 115.31 115.62 3h1k h LEU 34 Ca 0.00 0.29 0.27 0.00 0.09 0.00 0.00 57.88 58.53 3h1k h LEU 34 Cb 0.00 0.62 -0.08 0.00 0.09 0.00 0.00 40.66 41.29 3h1k h LEU 34 CO 0.00 -0.31 0.68 -0.65 0.09 0.00 0.00 178.44 178.25 3h1k h PRO 35 N -0.00 0.29 0.10 1.13 0.11 -1.73 0.24 132.00 132.13 3h1k h PRO 35 Ca 0.44 -0.02 -0.29 0.00 0.11 0.00 0.00 66.00 66.25 3h1k h PRO 35 Cb 0.69 -0.07 -0.01 0.00 0.11 0.00 0.00 31.00 31.72 3h1k h PRO 35 CO -0.99 0.19 -1.41 -0.91 -0.21 0.00 0.00 178.00 174.68 3h1k h ASN 36 N 0.30 0.34 -0.27 -2.05 2.35 -0.72 -1.68 115.58 113.85 3h1k h ASN 36 Ca 0.55 -0.43 -0.01 0.00 -0.55 0.00 0.00 56.30 55.86 3h1k h ASN 36 Cb 1.58 -0.11 -0.02 0.00 0.05 0.00 0.00 38.32 39.83 3h1k h ASN 36 CO -0.20 1.35 0.15 0.58 -1.65 0.00 0.00 177.43 177.66 3h1k h VAL 37 N 0.06 1.10 0.17 2.81 2.07 0.23 -0.12 116.25 122.57 3h1k h VAL 37 Ca -0.19 -0.27 -0.01 0.00 0.82 0.00 0.00 66.70 67.05 3h1k h VAL 37 Cb 1.98 0.72 0.00 0.00 -1.52 0.00 0.00 31.29 32.47 3h1k h VAL 37 CO 0.17 0.11 -0.08 -0.25 0.02 0.00 0.00 177.57 177.54 3h1k h TRP 38 N 0.41 -0.21 -0.84 1.57 2.91 -0.78 -2.61 115.95 116.39 3h1k h TRP 38 Ca 0.11 -0.00 0.11 0.00 1.13 0.00 0.00 58.89 60.23 3h1k h TRP 38 Cb 0.03 0.07 -0.13 0.00 -0.51 0.00 0.00 29.16 28.63 3h1k h TRP 38 CO 0.00 0.02 -0.38 -2.13 -1.03 0.00 0.00 178.44 174.93 3h1k n ARG 39 N -4.91 -0.25 0.22 2.65 0.63 -0.63 0.45 116.66 114.82 3h1k n ARG 39 Ca -0.05 1.29 -0.15 0.00 -0.92 0.00 0.00 57.85 58.02 3h1k n ARG 39 Cb 0.16 -1.91 -0.08 0.00 0.45 0.00 0.00 32.46 31.09 3h1k n ARG 39 CO 0.00 0.00 0.00 0.00 -2.51 0.00 0.00 177.63 175.12 3h1k h ARG 40 N 0.00 -0.69 -0.34 -0.14 3.08 -1.13 -1.36 114.38 113.80 3h1k h ARG 40 Ca 0.25 0.05 0.06 0.00 0.07 0.00 0.00 59.98 60.41 3h1k h ARG 40 Cb 0.46 0.16 -0.08 0.00 0.08 0.00 0.00 29.97 30.58 3h1k h ARG 40 CO -0.82 -0.46 -0.45 0.35 -1.07 0.00 0.00 179.97 177.52 3h1k h PHE 41 N -0.72 -1.31 0.00 3.04 3.57 0.27 -2.87 116.94 118.92 3h1k h PHE 41 Ca -0.02 0.07 0.00 0.00 3.53 0.00 0.00 57.97 61.54 3h1k h PHE 41 Cb 0.65 0.62 0.00 0.00 2.79 0.00 0.00 35.95 40.01 3h1k h PHE 41 CO -0.20 -0.46 0.00 0.43 -2.23 0.00 0.00 178.31 175.85 3h1k n SER 42 N -5.42 0.00 -0.45 0.41 7.64 0.17 -1.97 113.62 114.00 3h1k n SER 42 Ca -0.02 0.94 0.38 0.00 1.01 0.00 0.00 58.87 61.19 3h1k n SER 42 Cb 0.35 -0.44 0.65 0.00 -1.01 0.00 0.00 64.21 63.76 3h1k n SER 42 CO 0.00 0.00 0.00 -1.54 -3.01 0.00 0.00 175.04 170.49 3h1k n SER 43 N -2.58 0.19 -0.02 6.43 3.41 -0.54 -2.30 113.62 118.20 3h1k n SER 43 Ca 0.00 1.30 -0.19 0.00 -0.26 0.00 0.00 58.87 59.71 3h1k n SER 43 Cb 0.00 -0.64 -0.14 0.00 -0.26 0.00 0.00 64.21 63.18 3h1k n SER 43 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 3h1k n GLN 44 N -4.57 0.73 -0.25 4.33 1.13 -0.97 -4.53 117.38 113.24 3h1k n GLN 44 Ca 0.38 0.24 0.02 0.00 -1.94 0.00 0.00 57.00 55.70 3h1k n GLN 44 Cb 1.50 -1.68 0.07 0.00 0.11 0.00 0.00 30.24 30.25 3h1k n GLN 44 CO 0.00 0.00 0.00 0.28 -1.44 0.00 0.00 177.06 175.90 3h1k n VAL 45 N -3.39 -0.31 1.19 5.09 0.31 -0.83 0.11 118.33 120.50 3h1k n VAL 45 Ca -0.33 1.59 0.00 0.00 -0.01 0.00 0.00 64.34 65.59 3h1k n VAL 45 Cb 1.04 -2.16 0.02 0.00 -0.91 0.00 0.00 33.84 31.83 3h1k n VAL 45 CO 0.00 0.00 0.00 0.49 -1.32 0.00 0.00 176.83 176.00 3h1k n PHE 46 N -5.08 0.00 -0.01 3.52 3.72 -1.26 -1.83 117.46 116.52 3h1k n PHE 46 Ca 0.10 0.00 -0.05 0.00 -0.05 0.00 0.00 57.45 57.45 3h1k n PHE 46 Cb 0.32 0.00 -0.02 0.00 -0.94 0.00 0.00 39.48 38.85 3h1k n PHE 46 CO 0.00 0.00 0.00 1.63 -0.05 0.00 0.00 176.76 178.34 3h1k n LYS 47 N -0.52 0.17 0.00 -1.08 5.02 0.31 -4.79 118.16 117.27 3h1k n LYS 47 Ca 0.01 0.07 0.00 0.00 -2.02 0.00 0.00 58.31 56.37 3h1k n LYS 47 Cb 0.00 -0.79 0.00 0.00 -0.02 0.00 0.00 35.03 34.22 3h1k n LYS 47 CO 0.00 0.00 0.00 0.28 -0.52 0.00 0.00 177.40 177.16 3h1k n VAL 48 N -3.68 0.00 -0.30 -0.18 0.31 -0.84 -4.32 118.33 109.31 3h1k n VAL 48 Ca -0.08 1.01 -0.08 0.00 -0.01 0.00 0.00 64.34 65.18 3h1k n VAL 48 Cb 0.29 -1.89 -0.07 0.00 -0.91 0.00 0.00 33.84 31.26 3h1k n VAL 48 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 3h1k n ALA 49 N -1.33 -0.46 -0.26 3.52 0.00 -0.76 -3.28 120.51 117.94 3h1k n ALA 49 Ca 0.00 0.61 0.00 0.00 0.00 0.00 0.00 53.44 54.05 3h1k n ALA 49 Cb 0.00 -0.10 0.00 0.00 0.00 0.00 0.00 19.45 19.35 3h1k n ALA 49 CO 0.00 0.00 0.00 -2.30 0.00 0.00 0.00 177.50 175.20 3h1k n PRO 50 N -4.89 0.00 -0.30 0.00 -0.02 -1.26 0.17 135.00 128.70 3h1k n PRO 50 Ca 0.01 0.42 0.09 0.00 -2.02 0.00 0.00 63.50 62.01 3h1k n PRO 50 Cb 0.19 -0.70 0.30 0.00 -0.02 0.00 0.00 33.50 33.27 3h1k n PRO 50 CO 0.00 0.00 0.00 -1.00 1.98 0.00 0.00 175.50 176.48 3h1k h PRO 51 N 0.00 0.83 -0.18 0.52 0.13 -1.78 1.11 132.00 132.63 3h1k h PRO 51 Ca 0.00 -0.05 0.02 0.00 -0.87 0.00 0.00 66.00 65.10 3h1k h PRO 51 Cb 0.00 -0.19 -0.02 0.00 0.13 0.00 0.00 31.00 30.92 3h1k h PRO 51 CO 0.00 0.55 0.04 0.74 -0.23 0.00 0.00 178.00 179.10 3h1k h PHE 52 N 0.86 0.07 -0.16 1.56 0.05 -0.99 -0.27 116.94 118.06 3h1k h PHE 52 Ca 0.45 0.01 -0.01 0.00 3.82 0.00 0.00 57.97 62.24 3h1k h PHE 52 Cb 0.53 -0.01 -0.01 0.00 2.00 0.00 0.00 35.95 38.47 3h1k h PHE 52 CO -0.00 0.03 0.08 1.25 -0.18 0.00 0.00 178.31 179.48 3h1k h LEU 53 N 0.12 0.20 -0.35 1.54 5.85 0.10 -1.90 115.31 120.86 3h1k h LEU 53 Ca 0.08 -0.11 0.00 0.00 0.84 0.00 0.00 57.88 58.69 3h1k h LEU 53 Cb 0.07 -0.05 0.00 0.00 0.37 0.00 0.00 40.66 41.05 3h1k h LEU 53 CO -0.10 0.26 0.17 0.61 -0.34 0.00 0.00 178.44 179.03 3h1k n GLY 54 N -0.84 -0.47 0.13 3.75 0.00 0.37 -0.46 105.19 107.66 3h1k n GLY 54 Ca -0.04 0.05 -0.22 0.00 0.00 0.00 0.00 46.02 45.80 3h1k n GLY 54 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3h1k n ALA 55 N -1.45 1.15 -0.34 4.61 0.00 -0.20 -3.92 120.51 120.36 3h1k n ALA 55 Ca -0.00 -0.90 0.27 0.00 0.00 0.00 0.00 53.44 52.80 3h1k n ALA 55 Cb 0.18 -0.24 0.56 0.00 0.00 0.00 0.00 19.45 19.95 3h1k n ALA 55 CO 0.00 0.00 0.00 -0.92 0.00 0.00 0.00 177.50 176.58 3h1k h TYR 56 N -0.40 0.56 0.43 0.00 3.20 -0.24 0.44 116.97 120.96 3h1k h TYR 56 Ca -0.54 0.02 -0.02 0.00 3.14 0.00 0.00 58.73 61.32 3h1k h TYR 56 Cb 1.77 -0.16 0.00 0.00 1.54 0.00 0.00 36.73 39.89 3h1k h TYR 56 CO 0.02 0.01 -0.21 -0.07 -1.64 0.00 0.00 178.16 176.27 3h1k h LEU 57 N 0.29 -0.49 -1.36 2.82 3.38 -1.65 -0.14 115.31 118.16 3h1k h LEU 57 Ca 0.63 0.02 0.27 0.00 0.09 0.00 0.00 57.88 58.88 3h1k h LEU 57 Cb 1.78 0.13 -0.09 0.00 0.09 0.00 0.00 40.66 42.56 3h1k h LEU 57 CO -0.28 -0.30 0.67 0.25 0.09 0.00 0.00 178.44 178.87 3h1k h LEU 58 N -0.68 0.44 -0.14 1.67 5.85 -1.04 0.61 115.31 122.02 3h1k h LEU 58 Ca -0.06 0.08 -0.02 0.00 0.84 0.00 0.00 57.88 58.73 3h1k h LEU 58 Cb 0.44 0.01 -0.01 0.00 0.37 0.00 0.00 40.66 41.48 3h1k h LEU 58 CO 0.10 0.08 0.01 0.22 -0.34 0.00 0.00 178.44 178.51 3h1k h TYR 59 N 0.39 0.25 0.84 1.25 3.20 -0.10 0.14 116.97 122.93 3h1k h TYR 59 Ca 0.60 -0.04 -0.04 0.00 3.14 0.00 0.00 58.73 62.39 3h1k h TYR 59 Cb 1.51 -0.07 0.01 0.00 1.54 0.00 0.00 36.73 39.72 3h1k h TYR 59 CO -0.00 0.43 -0.40 0.77 -1.64 0.00 0.00 178.16 177.32 3h1k h SER 60 N -0.01 -0.95 -0.03 -2.11 0.02 0.18 0.25 113.55 110.89 3h1k h SER 60 Ca 0.04 0.02 0.03 0.00 -0.84 0.00 0.00 61.79 61.05 3h1k h SER 60 Cb 0.33 0.25 -0.05 0.00 0.14 0.00 0.00 62.40 63.07 3h1k h SER 60 CO 0.00 -0.63 -0.23 -0.25 -1.14 0.00 0.00 176.83 174.58 3h1k h TRP 61 N -1.21 -0.63 -0.30 3.45 7.01 -0.11 0.76 115.95 124.92 3h1k h TRP 61 Ca -0.11 0.02 0.06 0.00 2.11 0.00 0.00 58.89 60.97 3h1k h TRP 61 Cb 0.87 0.28 -0.08 0.00 -2.10 0.00 0.00 29.16 28.13 3h1k h TRP 61 CO -0.00 -0.32 -0.44 0.78 -2.79 0.00 0.00 178.44 175.66 3h1k h GLY 62 N -0.35 -0.66 0.32 2.65 0.00 -0.65 0.29 103.07 104.67 3h1k h GLY 62 Ca 0.07 0.56 -0.02 0.00 0.00 0.00 0.00 47.33 47.94 3h1k h GLY 62 CO -0.23 -0.19 -0.16 -0.84 0.00 0.00 0.00 176.54 175.12 3h1k h THR 63 N -0.40 0.00 -0.92 4.70 2.02 -0.10 -2.65 112.91 115.57 3h1k h THR 63 Ca 0.11 -0.02 0.12 0.00 0.77 0.00 0.00 66.41 67.38 3h1k h THR 63 Cb 0.60 0.00 -0.13 0.00 -1.74 0.00 0.00 68.15 66.88 3h1k h THR 63 CO -0.51 0.00 -0.43 1.67 0.37 0.00 0.00 175.52 176.62 3h1k n GLN 64 N -3.23 -0.29 -0.01 6.66 7.27 0.26 0.35 117.38 128.38 3h1k n GLN 64 Ca -0.05 1.40 0.13 0.00 0.07 0.00 0.00 57.00 58.55 3h1k n GLN 64 Cb 0.17 -2.07 0.57 0.00 2.41 0.00 0.00 30.24 31.32 3h1k n GLN 64 CO 0.00 0.00 0.00 1.49 0.07 0.00 0.00 177.06 178.62 3h1k h GLU 65 N 0.00 0.24 0.04 3.69 4.57 -0.46 -2.39 114.58 120.28 3h1k h GLU 65 Ca 0.25 -0.01 -0.00 0.00 -1.18 0.00 0.00 59.36 58.41 3h1k h GLU 65 Cb 0.48 -0.05 0.00 0.00 -0.16 0.00 0.00 28.75 29.01 3h1k h GLU 65 CO -0.89 0.16 -0.02 0.35 -1.18 0.00 0.00 179.01 177.43 3h1k h PHE 66 N 0.25 -0.05 -0.33 0.92 3.57 0.27 -2.62 116.94 118.95 3h1k h PHE 66 Ca 0.23 -0.00 0.07 0.00 3.53 0.00 0.00 57.97 61.80 3h1k h PHE 66 Cb 0.58 0.02 -0.06 0.00 2.79 0.00 0.00 35.95 39.28 3h1k h PHE 66 CO -0.00 0.10 -0.09 0.93 -2.23 0.00 0.00 178.31 177.03 3h1k h GLU 67 N -0.20 -0.00 -0.96 1.11 4.39 -1.22 -0.90 114.58 116.80 3h1k h GLU 67 Ca -0.01 0.00 0.24 0.00 0.34 0.00 0.00 59.36 59.94 3h1k h GLU 67 Cb 0.18 0.00 -0.07 0.00 -0.10 0.00 0.00 28.75 28.76 3h1k h GLU 67 CO 0.01 -0.00 0.65 -0.09 -1.16 0.00 0.00 179.01 178.41 3h1k h ARG 68 N -0.01 0.30 0.00 2.33 2.43 -1.29 0.27 114.38 118.41 3h1k h ARG 68 Ca 0.16 -0.02 0.00 0.00 -0.81 0.00 0.00 59.98 59.31 3h1k h ARG 68 Cb 0.25 -0.07 0.00 0.00 -0.42 0.00 0.00 29.97 29.73 3h1k h ARG 68 CO -0.34 0.20 0.00 1.28 -1.51 0.00 0.00 179.97 179.59 3h1k n LEU 69 N -4.48 0.00 -0.06 3.80 4.77 -0.35 -3.31 117.00 117.38 3h1k n LEU 69 Ca 0.21 0.17 -0.22 0.00 -0.03 0.00 0.00 56.01 56.14 3h1k n LEU 69 Cb 0.84 -0.17 -0.13 0.00 -2.33 0.00 0.00 43.42 41.63 3h1k n LEU 69 CO 0.31 -0.02 -0.91 0.29 -1.33 0.00 0.00 177.39 175.74 3h1k n LYS 70 N -1.17 0.68 -1.69 3.23 5.02 0.94 -4.91 118.16 120.26 3h1k n LYS 70 Ca 0.17 0.31 -0.39 0.00 -2.02 0.00 0.00 58.31 56.37 3h1k n LYS 70 Cb 0.17 -1.66 0.04 0.00 -0.02 0.00 0.00 35.03 33.55 3h1k n LYS 70 CO 0.00 0.00 0.00 0.54 -0.52 0.00 0.00 177.40 177.42 3h1k n ARG 71 N -3.71 1.52 -2.77 1.97 5.12 -1.16 -4.96 116.66 112.67 3h1k n ARG 71 Ca -0.37 0.56 -0.32 0.00 -1.93 0.00 0.00 57.85 55.80 3h1k n ARG 71 Cb 0.95 -2.40 -0.04 0.00 -1.16 0.00 0.00 32.46 29.80 3h1k n ARG 71 CO 0.00 0.00 0.00 -1.59 -1.93 0.00 0.00 177.63 174.11 3h1k s LYS 72 N -2.66 3.93 -0.46 5.56 -2.85 -1.26 -5.01 119.74 116.98 3h1k s LYS 72 Ca 0.70 0.73 -0.17 0.00 -1.00 0.00 0.00 55.97 56.23 3h1k s LYS 72 Cb -0.45 -2.30 0.05 0.00 -2.06 0.00 0.00 37.83 33.07 3h1k s LYS 72 CO 0.51 -0.07 0.49 1.21 0.10 0.00 0.00 175.35 177.59 3h1k s ASN 73 N -2.83 6.19 0.30 0.03 2.47 -1.26 -4.94 114.94 114.90 3h1k s ASN 73 Ca 0.55 -0.91 0.08 0.00 0.42 0.00 0.00 52.86 53.01 3h1k s ASN 73 Cb -0.10 -2.24 0.44 0.00 -1.45 0.00 0.00 41.25 37.90 3h1k s ASN 73 CO 0.26 -0.70 1.08 -0.81 -3.72 0.00 0.00 177.10 173.22 3h1k n PRO 74 N 5.69 0.06 0.20 0.43 -0.04 -1.26 -0.45 135.00 139.63 3h1k n PRO 74 Ca -0.08 0.51 0.14 0.00 -0.04 0.00 0.00 63.50 64.02 3h1k n PRO 74 Cb 0.46 -2.13 0.40 0.00 -0.04 0.00 0.00 33.50 32.20 3h1k n PRO 74 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 3h1k h ALA 75 N 0.80 1.00 0.00 0.55 0.00 -2.02 -2.73 119.26 116.85 3h1k h ALA 75 Ca 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 54.91 54.82 3h1k h ALA 75 Cb 0.87 0.00 -0.01 0.00 0.00 0.00 0.00 17.79 18.65 3h1k h ALA 75 CO 0.00 0.00 -0.45 -0.44 0.00 0.00 0.00 179.25 178.36 3h1k h ASP 76 N 0.00 0.00 -2.28 0.00 3.32 -1.19 -3.36 116.42 112.92 3h1k h ASP 76 Ca 0.00 0.00 -0.61 0.00 0.02 0.00 0.00 57.03 56.44 3h1k h ASP 76 Cb 0.73 0.00 -0.41 0.00 0.22 0.00 0.00 39.33 39.87 3h1k h ASP 76 CO 0.00 0.45 -0.47 -1.22 -1.72 0.00 0.00 179.24 176.28 3h1k n TYR 77 N -3.38 3.88 0.00 4.55 0.53 -1.03 -4.55 117.16 117.16 3h1k n TYR 77 Ca 0.01 -3.88 0.00 0.00 -1.02 0.00 0.00 57.90 53.01 3h1k n TYR 77 Cb 0.62 -0.57 0.00 0.00 -1.03 0.00 0.00 39.34 38.36 3h1k n TYR 77 CO 0.00 0.00 0.00 0.39 -1.02 0.00 0.00 176.86 176.23 3h1k n GLU 78 N -0.06 3.02 -4.84 -0.72 1.02 -1.24 -4.99 120.64 112.82 3h1k n GLU 78 Ca 0.32 0.00 -0.33 0.00 -0.02 0.00 0.00 57.16 57.13 3h1k n GLU 78 Cb 0.38 -0.77 -0.14 0.00 -0.02 0.00 0.00 31.44 30.89 3h1k n GLU 78 CO 0.00 0.00 0.00 -0.80 1.18 0.00 0.00 177.13 177.51 3h1k s ASN 79 N -1.51 3.92 0.00 1.62 0.02 -1.26 -5.17 114.94 112.55 3h1k s ASN 79 Ca 0.00 -0.33 0.00 0.00 -1.02 0.00 0.00 52.86 51.51 3h1k s ASN 79 Cb 0.00 -1.48 0.00 0.00 0.02 0.00 0.00 41.25 39.79 3h1k s ASN 79 CO 0.00 0.19 0.06 -0.67 0.02 0.00 0.00 177.10 176.70