#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1k3k n ASP 2 N 0.00 -0.91 -4.55 7.83 2.03 -1.26 -5.08 116.55 114.62 1k3k n ASP 2 Ca 0.00 -1.71 -0.17 0.00 0.52 0.00 0.00 54.79 53.43 1k3k n ASP 2 Cb 0.00 0.33 -0.10 0.00 -0.72 0.00 0.00 41.12 40.63 1k3k n ASP 2 CO 0.00 0.00 0.00 -0.62 -1.92 0.00 0.00 177.20 174.66 1k3k n GLU 3 N -0.34 0.49 -1.38 -0.67 1.02 -1.26 -4.73 120.64 113.77 1k3k n GLU 3 Ca -0.20 -0.63 -0.27 0.00 -0.02 0.00 0.00 57.16 56.04 1k3k n GLU 3 Cb 0.67 -3.18 0.10 0.00 -0.02 0.00 0.00 31.44 29.00 1k3k n GLU 3 CO 0.00 0.00 0.00 -3.47 1.18 0.00 0.00 177.13 174.84 1k3k n ASP 4 N 16.16 5.75 -2.00 1.62 2.03 -1.26 -4.88 116.55 133.96 1k3k n ASP 4 Ca 0.50 -3.75 -0.13 0.00 0.52 0.00 0.00 54.79 51.93 1k3k n ASP 4 Cb 0.38 -0.78 -0.03 0.00 -0.72 0.00 0.00 41.12 39.97 1k3k n ASP 4 CO 0.00 0.00 0.00 0.52 -1.92 0.00 0.00 177.20 175.80 1k3k n VAL 5 N -0.95 -0.36 -2.65 5.18 0.31 -1.26 -4.69 118.33 113.90 1k3k n VAL 5 Ca 0.55 0.00 -0.03 0.00 -0.01 0.00 0.00 64.34 64.85 1k3k n VAL 5 Cb 0.95 -1.60 0.07 0.00 -0.91 0.00 0.00 33.84 32.35 1k3k n VAL 5 CO 0.00 0.00 0.00 -0.11 -1.32 0.00 0.00 176.83 175.40 1k3k n LEU 6 N -2.43 -1.08 0.21 7.52 7.94 -1.26 -4.64 117.00 123.26 1k3k n LEU 6 Ca -0.14 -1.63 0.05 0.00 -1.11 0.00 0.00 56.01 53.17 1k3k n LEU 6 Cb 0.54 0.98 0.45 0.00 0.53 0.00 0.00 43.42 45.92 1k3k n LEU 6 CO 0.19 1.38 0.82 1.55 -1.11 0.00 0.00 177.39 180.22 1k3k h PRO 7 N 1.73 0.00 -3.05 1.96 0.13 -1.88 -3.46 132.00 127.43 1k3k h PRO 7 Ca -0.44 0.00 0.01 0.00 -0.87 0.00 0.00 66.00 64.70 1k3k h PRO 7 Cb 1.23 0.00 -0.10 0.00 0.13 0.00 0.00 31.00 32.27 1k3k h PRO 7 CO -0.09 0.27 0.18 0.20 -0.23 0.00 0.00 178.00 178.33 1k3k s GLY 8 N -4.25 -0.37 -0.11 1.56 0.00 -1.26 -5.04 107.32 97.85 1k3k s GLY 8 Ca -0.03 0.13 -0.08 0.00 0.00 0.00 0.00 44.72 44.74 1k3k s GLY 8 CO 0.70 0.01 0.22 0.83 0.00 0.00 0.00 173.10 174.86 1k3k h GLU 9 N 2.04 -0.01 0.08 2.90 4.39 -2.02 -3.33 114.58 118.63 1k3k h GLU 9 Ca -0.29 0.00 -0.25 0.00 0.34 0.00 0.00 59.36 59.16 1k3k h GLU 9 Cb 1.28 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.94 1k3k h GLU 9 CO 0.34 0.26 -1.12 -0.39 -1.16 0.00 0.00 179.01 176.93 1k3k h VAL 10 N -1.00 1.48 -0.69 3.13 -1.51 -1.98 -3.26 116.25 112.41 1k3k h VAL 10 Ca -0.00 -2.86 0.20 0.00 -1.23 0.00 0.00 66.70 62.81 1k3k h VAL 10 Cb 0.27 2.76 -0.03 0.00 -2.13 0.00 0.00 31.29 32.16 1k3k h VAL 10 CO 0.00 0.84 0.56 0.25 -1.23 0.00 0.00 177.57 177.99 1k3k h LEU 11 N 0.12 0.00 -0.43 4.19 6.46 -1.93 0.86 115.31 124.57 1k3k h LEU 11 Ca -0.11 0.00 -0.11 0.00 -0.12 0.00 0.00 57.88 57.54 1k3k h LEU 11 Cb 1.82 0.00 -0.01 0.00 -0.73 0.00 0.00 40.66 41.74 1k3k h LEU 11 CO 0.19 0.00 -0.16 0.00 -0.62 0.00 0.00 178.44 177.85 1k3k h ALA 12 N 1.52 0.60 0.20 1.25 0.00 -1.67 -2.65 119.26 118.52 1k3k h ALA 12 Ca 0.33 -0.36 -0.31 0.00 0.00 0.00 0.00 54.91 54.57 1k3k h ALA 12 Cb 1.45 -0.15 0.02 0.00 0.00 0.00 0.00 17.79 19.11 1k3k h ALA 12 CO -0.00 0.54 -1.38 -0.84 0.00 0.00 0.00 179.25 177.57 1k3k h ILE 13 N 0.70 1.38 -0.69 0.00 3.07 -1.07 -2.44 117.51 118.46 1k3k h ILE 13 Ca 0.10 -2.87 -0.00 0.00 1.55 0.00 0.00 64.86 63.64 1k3k h ILE 13 Cb 0.71 3.00 -0.03 0.00 -0.27 0.00 0.00 36.82 40.23 1k3k h ILE 13 CO 0.05 0.85 0.43 1.05 -1.05 0.00 0.00 178.15 179.48 1k3k h GLU 14 N 0.11 0.92 0.00 0.16 4.11 -1.16 -1.11 114.58 117.61 1k3k h GLU 14 Ca -0.20 -0.07 -0.03 0.00 0.07 0.00 0.00 59.36 59.13 1k3k h GLU 14 Cb 2.08 -0.20 -0.00 0.00 0.50 0.00 0.00 28.75 31.13 1k3k h GLU 14 CO 0.24 0.64 -0.17 0.78 0.07 0.00 0.00 179.01 180.57 1k3k h GLY 15 N 0.96 0.00 1.94 1.06 0.00 -1.55 -2.82 103.07 102.65 1k3k h GLY 15 Ca 0.25 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.58 1k3k h GLY 15 CO -0.05 0.00 0.03 -2.22 0.00 0.00 0.00 176.54 174.30 1k3k h ILE 16 N -1.00 0.00 0.00 2.60 2.04 -1.42 1.00 117.51 120.73 1k3k h ILE 16 Ca -0.04 0.00 -0.07 0.00 1.00 0.00 0.00 64.86 65.75 1k3k h ILE 16 Cb 0.85 0.97 -0.01 0.00 -0.74 0.00 0.00 36.82 37.89 1k3k h ILE 16 CO -0.03 0.00 -0.81 0.49 0.00 0.00 0.00 178.15 177.81 1k3k n PHE 17 N -3.06 0.82 0.10 1.37 3.72 -0.43 -0.78 117.46 119.21 1k3k n PHE 17 Ca -0.03 0.36 0.03 0.00 -0.05 0.00 0.00 57.45 57.76 1k3k n PHE 17 Cb 0.10 -0.83 -0.01 0.00 -0.94 0.00 0.00 39.48 37.80 1k3k n PHE 17 CO 0.00 0.00 0.00 0.52 -0.05 0.00 0.00 176.76 177.23 1k3k h MET 18 N -1.00 0.00 0.00 -1.08 2.86 -1.46 -2.44 114.93 111.81 1k3k h MET 18 Ca -0.11 0.00 -0.36 0.00 -2.06 0.00 0.00 59.70 57.18 1k3k h MET 18 Cb 0.78 0.00 -0.05 0.00 0.06 0.00 0.00 31.60 32.38 1k3k h MET 18 CO -0.06 0.36 -2.05 0.00 1.06 0.00 0.00 176.91 176.21 1k3k n ALA 19 N -2.27 1.05 0.06 6.32 0.00 0.32 -4.60 120.51 121.39 1k3k n ALA 19 Ca -0.02 -0.91 -0.00 0.00 0.00 0.00 0.00 53.44 52.51 1k3k n ALA 19 Cb 0.75 -0.05 -0.05 0.00 0.00 0.00 0.00 19.45 20.09 1k3k n ALA 19 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1k3k h GLY 21 N 3.59 0.00 1.62 0.00 0.00 -0.44 0.59 103.07 108.42 1k3k h GLY 21 Ca -0.11 0.00 -0.19 0.00 0.00 0.00 0.00 47.33 47.03 1k3k h GLY 21 CO 0.06 0.00 -0.77 1.41 0.00 0.00 0.00 176.54 177.24 1k3k h LEU 22 N 0.00 0.45 -6.61 3.11 -0.00 -1.77 -3.40 115.31 107.08 1k3k h LEU 22 Ca 0.50 -0.31 -0.29 0.00 -0.00 0.00 0.00 57.88 57.78 1k3k h LEU 22 Cb 2.15 -0.13 -0.34 0.00 -0.00 0.00 0.00 40.66 42.34 1k3k h LEU 22 CO -0.01 1.06 -0.60 0.21 -0.00 0.00 0.00 178.44 179.10 1k3k s ASN 23 N -6.98 1.29 -0.51 -0.43 2.47 0.20 -5.03 114.94 105.96 1k3k s ASN 23 Ca -0.05 -0.36 -0.18 0.00 0.42 0.00 0.00 52.86 52.69 1k3k s ASN 23 Cb 0.10 0.57 0.07 0.00 -1.45 0.00 0.00 41.25 40.55 1k3k s ASN 23 CO 0.84 -0.35 0.56 -1.61 -3.72 0.00 0.00 177.10 172.82 1k3k s GLU 24 N 2.38 3.06 0.12 0.43 2.02 -1.16 -4.72 118.70 120.84 1k3k s GLU 24 Ca 0.09 -1.13 -0.31 0.00 0.02 0.00 0.00 54.97 53.63 1k3k s GLU 24 Cb -0.15 -4.14 -0.09 0.00 0.10 0.00 0.00 34.13 29.85 1k3k s GLU 24 CO -0.21 -1.21 1.48 -1.25 0.02 0.00 0.00 175.26 174.09 1k3k s PRO 25 N 2.27 4.27 -0.42 0.39 0.04 -1.26 -4.92 135.00 135.37 1k3k s PRO 25 Ca 0.10 2.20 0.05 0.00 0.04 0.00 0.00 61.00 63.39 1k3k s PRO 25 Cb -0.22 -3.25 0.51 0.00 0.04 0.00 0.00 34.50 31.58 1k3k s PRO 25 CO 0.09 -0.53 1.64 0.39 0.04 0.00 0.00 177.00 178.63 1k3k n GLU 26 N 4.15 2.47 -0.02 4.56 1.02 -1.26 -4.49 120.64 127.07 1k3k n GLU 26 Ca 0.13 -3.38 -0.03 0.00 -0.02 0.00 0.00 57.16 53.86 1k3k n GLU 26 Cb 0.41 -2.10 -0.02 0.00 -0.02 0.00 0.00 31.44 29.72 1k3k n GLU 26 CO 0.00 0.00 0.00 2.48 1.18 0.00 0.00 177.13 180.79 1k3k n TYR 27 N -1.00 0.00 -3.80 -0.32 0.18 -1.26 -5.06 117.16 105.90 1k3k n TYR 27 Ca 0.48 0.00 -0.13 0.00 1.88 0.00 0.00 57.90 60.13 1k3k n TYR 27 Cb 1.05 -0.13 -0.13 0.00 -0.38 0.00 0.00 39.34 39.74 1k3k n TYR 27 CO 0.00 0.00 0.00 -1.17 -2.08 0.00 0.00 176.86 173.61 1k3k s LEU 28 N -5.50 1.20 -0.50 -3.48 2.96 -1.26 -5.11 118.68 106.99 1k3k s LEU 28 Ca -0.05 0.31 0.03 0.00 -0.22 0.00 0.00 54.13 54.20 1k3k s LEU 28 Cb 0.01 0.47 0.14 0.00 0.50 0.00 0.00 46.19 47.32 1k3k s LEU 28 CO 0.08 -0.08 0.30 -0.47 -1.32 0.00 0.00 176.35 174.85 1k3k s TYR 29 N 0.44 2.36 0.01 5.38 6.14 -1.26 -4.89 117.35 125.52 1k3k s TYR 29 Ca -0.03 -2.70 -0.25 0.00 0.64 0.00 0.00 57.07 54.73 1k3k s TYR 29 Cb -0.04 -2.07 -0.18 0.00 0.42 0.00 0.00 41.96 40.09 1k3k s TYR 29 CO -0.02 -0.74 1.31 0.45 0.64 0.00 0.00 175.55 177.19 1k3k h HIS 30 N 6.33 -0.19 0.00 4.97 3.86 -1.99 -3.45 115.15 124.68 1k3k h HIS 30 Ca 0.04 -0.00 0.00 0.00 -1.16 0.00 0.00 60.37 59.24 1k3k h HIS 30 Cb 0.89 0.06 0.00 0.00 1.06 0.00 0.00 27.41 29.42 1k3k h HIS 30 CO 0.50 0.16 0.00 -2.30 0.86 0.00 0.00 177.93 177.15 1k3k n PRO 31 N -5.02 1.32 -1.49 2.45 -0.02 -1.26 -4.83 135.00 126.14 1k3k n PRO 31 Ca -0.09 0.00 -0.47 0.00 -2.02 0.00 0.00 63.50 60.92 1k3k n PRO 31 Cb 0.23 0.00 -0.03 0.00 -0.02 0.00 0.00 33.50 33.68 1k3k n PRO 31 CO 0.00 0.00 0.00 1.47 1.98 0.00 0.00 175.50 178.95 1k3k n LEU 32 N 0.00 0.24 0.00 2.45 -0.00 -1.26 -4.93 117.00 113.50 1k3k n LEU 32 Ca 0.00 1.15 0.00 0.00 -0.00 0.00 0.00 56.01 57.16 1k3k n LEU 32 Cb 0.00 -1.10 0.00 0.00 -0.00 0.00 0.00 43.42 42.32 1k3k n LEU 32 CO 0.00 -2.17 0.00 0.18 -0.00 0.00 0.00 177.39 175.40 1k3k n LEU 33 N 1.68 0.00 -2.73 1.47 4.32 -1.26 -4.78 117.00 115.70 1k3k n LEU 33 Ca 0.15 0.00 -0.02 0.00 -0.02 0.00 0.00 56.01 56.11 1k3k n LEU 33 Cb 0.27 0.00 0.09 0.00 -1.62 0.00 0.00 43.42 42.16 1k3k n LEU 33 CO 0.58 0.00 0.35 -1.54 -1.22 0.00 0.00 177.39 175.57 1k3k n SER 34 N 0.00 -0.29 -0.00 -1.43 3.41 -1.26 -4.90 113.62 109.15 1k3k n SER 34 Ca 0.00 -2.21 -0.13 0.00 -0.26 0.00 0.00 58.87 56.27 1k3k n SER 34 Cb 0.00 0.24 -0.10 0.00 -0.26 0.00 0.00 64.21 64.09 1k3k n SER 34 CO 0.00 0.00 0.00 1.55 -0.16 0.00 0.00 175.04 176.43 1k3k h PRO 35 N 1.79 -0.06 0.00 4.33 0.13 -1.86 -3.03 132.00 133.30 1k3k h PRO 35 Ca -0.30 0.00 -0.21 0.00 -0.87 0.00 0.00 66.00 64.62 1k3k h PRO 35 Cb 1.28 0.01 -0.03 0.00 0.13 0.00 0.00 31.00 32.39 1k3k h PRO 35 CO -0.00 0.51 -1.05 0.82 -0.23 0.00 0.00 178.00 178.05 1k3k h ILE 36 N -0.69 1.58 -0.23 -3.56 1.08 -1.93 -2.86 117.51 110.90 1k3k h ILE 36 Ca -0.01 -3.29 0.03 0.00 -0.39 0.00 0.00 64.86 61.21 1k3k h ILE 36 Cb 0.60 2.78 -0.03 0.00 -3.07 0.00 0.00 36.82 37.10 1k3k h ILE 36 CO 0.01 0.90 0.02 0.50 -0.69 0.00 0.00 178.15 178.89 1k3k h LYS 37 N 0.00 0.10 -0.12 2.37 3.11 -1.91 0.29 116.57 120.41 1k3k h LYS 37 Ca -0.04 -0.01 -0.11 0.00 -2.81 0.00 0.00 60.65 57.68 1k3k h LYS 37 Cb 1.77 -0.02 0.00 0.00 -1.00 0.00 0.00 32.23 32.99 1k3k h LYS 37 CO 0.12 0.07 -0.37 -0.07 -2.81 0.00 0.00 179.45 176.39 1k3k h LEU 38 N 0.10 0.53 -0.11 5.20 3.38 -1.63 -0.76 115.31 122.03 1k3k h LEU 38 Ca 0.11 -0.60 0.04 0.00 0.09 0.00 0.00 57.88 57.52 1k3k h LEU 38 Cb 0.12 -0.16 -0.05 0.00 0.09 0.00 0.00 40.66 40.67 1k3k h LEU 38 CO -0.16 1.04 -0.17 1.88 0.09 0.00 0.00 178.44 181.11 1k3k h TYR 39 N 0.06 -0.45 -0.45 1.13 -1.99 -1.26 0.22 116.97 114.22 1k3k h TYR 39 Ca -0.01 0.02 -0.12 0.00 2.00 0.00 0.00 58.73 60.62 1k3k h TYR 39 Cb 0.99 0.22 -0.01 0.00 2.00 0.00 0.00 36.73 39.92 1k3k h TYR 39 CO 0.11 -0.25 -0.18 -0.84 -0.00 0.00 0.00 178.16 177.00 1k3k h ILE 40 N -0.23 1.27 -0.81 -2.88 3.07 -0.49 -2.76 117.51 114.69 1k3k h ILE 40 Ca 0.09 -1.33 -0.01 0.00 1.55 0.00 0.00 64.86 65.17 1k3k h ILE 40 Cb 0.36 1.17 -0.04 0.00 -0.27 0.00 0.00 36.82 38.04 1k3k h ILE 40 CO -0.25 0.45 0.47 0.74 -1.05 0.00 0.00 178.15 178.51 1k3k h THR 41 N 0.75 1.23 0.21 0.16 2.02 -0.71 -0.01 112.91 116.56 1k3k h THR 41 Ca 0.11 -0.55 -0.01 0.00 0.77 0.00 0.00 66.41 66.73 1k3k h THR 41 Cb 0.74 0.11 0.00 0.00 -1.74 0.00 0.00 68.15 67.27 1k3k h THR 41 CO 0.06 0.25 -0.10 1.23 0.37 0.00 0.00 175.52 177.33 1k3k h GLY 42 N 1.15 -0.29 0.87 2.16 0.00 -0.47 -2.87 103.07 103.63 1k3k h GLY 42 Ca 0.29 0.11 -0.01 0.00 0.00 0.00 0.00 47.33 47.72 1k3k h GLY 42 CO -0.05 -0.11 -0.10 -2.00 0.00 0.00 0.00 176.54 174.28 1k3k h LEU 43 N -0.61 -0.24 -1.87 3.11 5.85 -1.42 -2.54 115.31 117.59 1k3k h LEU 43 Ca -0.03 -0.09 0.26 0.00 0.84 0.00 0.00 57.88 58.86 1k3k h LEU 43 Cb 0.44 0.06 -0.04 0.00 0.37 0.00 0.00 40.66 41.50 1k3k h LEU 43 CO 0.05 -0.06 0.75 -0.03 -0.34 0.00 0.00 178.44 178.81 1k3k h MET 44 N -0.41 0.00 0.32 1.25 1.85 -1.08 0.63 114.93 117.49 1k3k h MET 44 Ca -0.03 0.00 -0.02 0.00 -0.61 0.00 0.00 59.70 59.05 1k3k h MET 44 Cb 0.31 0.00 0.00 0.00 0.43 0.00 0.00 31.60 32.35 1k3k h MET 44 CO 0.05 0.00 -0.16 -0.09 -0.40 0.00 0.00 176.91 176.31 1k3k h ARG 45 N 0.00 -0.42 0.00 0.39 2.43 -1.21 -2.46 114.38 113.11 1k3k h ARG 45 Ca 0.42 0.03 -0.04 0.00 -0.81 0.00 0.00 59.98 59.58 1k3k h ARG 45 Cb 1.91 0.10 -0.01 0.00 -0.42 0.00 0.00 29.97 31.55 1k3k h ARG 45 CO -0.00 -0.10 -0.22 0.22 -1.51 0.00 0.00 179.97 178.35 1k3k h ASP 46 N -0.80 0.00 -0.09 -3.80 1.82 -1.17 -3.32 116.42 109.06 1k3k h ASP 46 Ca -0.04 -0.69 0.03 0.00 -0.39 0.00 0.00 57.03 55.93 1k3k h ASP 46 Cb 0.52 0.00 -0.00 0.00 0.68 0.00 0.00 39.33 40.52 1k3k h ASP 46 CO 0.07 0.97 0.24 0.11 -1.61 0.00 0.00 179.24 179.03 1k3k h LYS 47 N -1.00 0.00 -0.84 0.28 1.79 0.03 -2.61 116.57 114.22 1k3k h LYS 47 Ca -0.06 0.00 0.21 0.00 -2.18 0.00 0.00 60.65 58.63 1k3k h LYS 47 Cb 0.84 0.00 -0.14 0.00 -1.58 0.00 0.00 32.23 31.35 1k3k h LYS 47 CO -0.03 0.00 0.13 1.49 -1.08 0.00 0.00 179.45 179.96 1k3k h GLU 48 N 0.00 0.15 -0.55 3.15 4.81 -1.54 0.85 114.58 121.45 1k3k h GLU 48 Ca 0.04 -0.01 0.15 0.00 -0.13 0.00 0.00 59.36 59.41 1k3k h GLU 48 Cb 0.53 -0.03 -0.02 0.00 0.63 0.00 0.00 28.75 29.85 1k3k h GLU 48 CO -0.00 0.10 0.39 0.66 -0.73 0.00 0.00 179.01 179.43 1k3k h SER 49 N 0.16 0.05 0.00 1.04 4.64 -1.71 0.43 113.55 118.17 1k3k h SER 49 Ca 0.50 0.00 -0.03 0.00 -0.47 0.00 0.00 61.79 61.80 1k3k h SER 49 Cb 0.96 -0.01 -0.00 0.00 -0.31 0.00 0.00 62.40 63.04 1k3k h SER 49 CO -0.68 0.03 -0.18 0.25 -0.87 0.00 0.00 176.83 175.39 1k3k h LEU 50 N 0.06 0.00 -0.35 5.97 6.46 0.47 -3.31 115.31 124.61 1k3k h LEU 50 Ca 0.26 -0.54 0.01 0.00 -0.12 0.00 0.00 57.88 57.49 1k3k h LEU 50 Cb 0.97 0.00 -0.02 0.00 -0.73 0.00 0.00 40.66 40.87 1k3k h LEU 50 CO -0.02 0.87 0.21 -0.26 -0.62 0.00 0.00 178.44 178.62 1k3k h PHE 51 N -1.00 0.39 -0.73 1.25 0.04 -0.81 -1.80 116.94 114.29 1k3k h PHE 51 Ca -0.04 0.01 0.21 0.00 2.80 0.00 0.00 57.97 60.96 1k3k h PHE 51 Cb 0.67 -0.13 -0.03 0.00 2.20 0.00 0.00 35.95 38.66 1k3k h PHE 51 CO 0.13 0.24 0.62 0.93 -0.60 0.00 0.00 178.31 179.62 1k3k h GLU 52 N 0.43 0.00 0.12 1.51 5.08 -0.31 0.84 114.58 122.25 1k3k h GLU 52 Ca 0.14 0.00 -0.27 0.00 -1.00 0.00 0.00 59.36 58.22 1k3k h GLU 52 Cb -0.01 0.00 0.01 0.00 0.50 0.00 0.00 28.75 29.25 1k3k h GLU 52 CO -0.06 0.00 -1.22 0.00 -1.00 0.00 0.00 179.01 176.73 1k3k h ALA 53 N 1.45 0.11 0.17 3.43 0.00 -1.42 -1.20 119.26 121.80 1k3k h ALA 53 Ca 0.35 -0.85 -0.31 0.00 0.00 0.00 0.00 54.91 54.10 1k3k h ALA 53 Cb 1.58 0.03 0.01 0.00 0.00 0.00 0.00 17.79 19.41 1k3k h ALA 53 CO -0.00 0.91 -1.49 1.98 0.00 0.00 0.00 179.25 180.64 1k3k h MET 54 N 0.11 0.36 0.00 0.00 1.85 -0.38 -3.10 114.93 113.77 1k3k h MET 54 Ca -0.14 -0.62 -0.00 0.00 -0.61 0.00 0.00 59.70 58.33 1k3k h MET 54 Cb 1.93 0.23 -0.00 0.00 0.43 0.00 0.00 31.60 34.19 1k3k h MET 54 CO 0.21 1.30 -0.06 -0.07 -0.40 0.00 0.00 176.91 177.88 1k3k h LEU 55 N -0.07 0.00 -0.13 3.39 4.07 0.42 -3.28 115.31 119.70 1k3k h LEU 55 Ca -0.29 -0.09 -0.11 0.00 0.08 0.00 0.00 57.88 57.47 1k3k h LEU 55 Cb 1.95 0.00 0.00 0.00 1.08 0.00 0.00 40.66 43.69 1k3k h LEU 55 CO 0.15 0.58 -0.34 0.00 -1.08 0.00 0.00 178.44 177.75 1k3k h ALA 56 N -0.91 0.22 -0.58 1.53 0.00 -1.39 -3.26 119.26 114.87 1k3k h ALA 56 Ca -0.00 -0.43 -0.28 0.00 0.00 0.00 0.00 54.91 54.19 1k3k h ALA 56 Cb 0.15 -0.03 -0.17 0.00 0.00 0.00 0.00 17.79 17.74 1k3k h ALA 56 CO -0.00 0.28 0.36 -1.71 0.00 0.00 0.00 179.25 178.17 1k3k n ASN 57 N -4.36 3.50 0.00 0.00 5.15 -0.65 -4.89 115.26 114.01 1k3k n ASN 57 Ca -0.07 -2.93 0.00 0.00 -0.60 0.00 0.00 54.58 50.98 1k3k n ASN 57 Cb 0.50 -0.70 0.00 0.00 -0.53 0.00 0.00 39.78 39.06 1k3k n ASN 57 CO 0.00 0.00 0.00 0.55 1.40 0.00 0.00 177.26 179.21 1k3k n VAL 58 N -0.40 0.00 -2.84 3.44 3.14 -1.23 -4.83 118.33 115.61 1k3k n VAL 58 Ca 0.34 0.00 -0.43 0.00 -2.96 0.00 0.00 64.34 61.29 1k3k n VAL 58 Cb 1.17 0.00 -0.04 0.00 -1.06 0.00 0.00 33.84 33.91 1k3k n VAL 58 CO 0.00 0.00 0.00 -0.13 -6.46 0.00 0.00 176.83 170.24 1k3k s ARG 59 N -2.00 3.27 -0.27 1.45 3.00 -1.26 -3.84 118.95 119.30 1k3k s ARG 59 Ca 0.00 -0.41 -0.41 0.00 0.00 0.00 0.00 55.73 54.91 1k3k s ARG 59 Cb 0.00 -4.10 -0.16 0.00 0.00 0.00 0.00 34.95 30.69 1k3k s ARG 59 CO 0.00 -1.58 1.67 1.97 0.00 0.00 0.00 175.30 177.36 1k3k n PHE 60 N 7.55 1.93 -0.95 -0.53 1.16 -1.25 -4.76 117.46 120.61 1k3k n PHE 60 Ca 0.00 0.65 -0.33 0.00 -1.87 0.00 0.00 57.45 55.89 1k3k n PHE 60 Cb 0.47 -2.41 -0.04 0.00 -1.61 0.00 0.00 39.48 35.89 1k3k n PHE 60 CO 0.00 0.00 0.00 -2.39 -1.87 0.00 0.00 176.76 172.50 1k3k n HIS 61 N 4.81 1.60 -1.13 2.97 1.44 -1.26 -4.89 115.22 118.76 1k3k n HIS 61 Ca 0.26 -1.83 0.00 0.00 -2.01 0.00 0.00 57.72 54.15 1k3k n HIS 61 Cb 0.11 -1.65 0.00 0.00 0.12 0.00 0.00 29.99 28.56 1k3k n HIS 61 CO 0.00 0.00 0.00 -1.13 -2.81 0.00 0.00 176.34 172.40 1k3k n SER 62 N 6.08 -1.14 0.19 4.39 3.41 -1.26 -2.78 113.62 122.50 1k3k n SER 62 Ca 0.46 0.00 0.07 0.00 -0.26 0.00 0.00 58.87 59.14 1k3k n SER 62 Cb 0.28 0.00 0.24 0.00 -0.26 0.00 0.00 64.21 64.47 1k3k n SER 62 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 1k3k h THR 63 N 0.00 0.60 -0.66 6.66 1.03 -1.90 -3.22 112.91 115.42 1k3k h THR 63 Ca 0.00 -1.56 0.14 0.00 -0.01 0.00 0.00 66.41 64.97 1k3k h THR 63 Cb 0.00 2.08 -0.10 0.00 -1.07 0.00 0.00 68.15 69.05 1k3k h THR 63 CO 0.00 0.30 0.11 0.00 -0.01 0.00 0.00 175.52 175.93 1k3k h THR 64 N 0.00 0.54 0.07 0.00 1.03 -1.98 0.79 112.91 113.37 1k3k h THR 64 Ca -0.00 -0.08 -0.14 0.00 -0.01 0.00 0.00 66.41 66.18 1k3k h THR 64 Cb 1.05 0.30 0.00 0.00 -1.07 0.00 0.00 68.15 68.43 1k3k h THR 64 CO 0.04 0.04 -0.67 1.23 -0.01 0.00 0.00 175.52 176.15 1k3k h GLY 65 N 0.22 0.16 0.99 2.99 0.00 -1.59 -3.35 103.07 102.49 1k3k h GLY 65 Ca 0.36 -0.42 -0.03 0.00 0.00 0.00 0.00 47.33 47.24 1k3k h GLY 65 CO -0.48 0.37 0.24 -2.22 0.00 0.00 0.00 176.54 174.45 1k3k h ILE 66 N -0.67 1.22 -0.38 2.60 1.08 -1.52 -3.09 117.51 116.75 1k3k h ILE 66 Ca -0.14 -0.66 0.06 0.00 -0.39 0.00 0.00 64.86 63.73 1k3k h ILE 66 Cb 1.39 0.59 -0.08 0.00 -3.07 0.00 0.00 36.82 35.65 1k3k h ILE 66 CO 0.04 0.26 -0.48 -0.78 -0.69 0.00 0.00 178.15 176.49 1k3k h ASP 67 N 0.78 -1.59 -0.48 1.72 3.58 0.45 0.89 116.42 121.77 1k3k h ASP 67 Ca 0.19 0.22 0.11 0.00 0.42 0.00 0.00 57.03 57.98 1k3k h ASP 67 Cb 0.17 0.67 -0.02 0.00 1.72 0.00 0.00 39.33 41.87 1k3k h ASP 67 CO -0.02 -0.39 0.33 -0.61 -2.88 0.00 0.00 179.24 175.67 1k3k h GLN 68 N -0.38 0.14 0.00 0.28 4.15 -1.68 0.63 115.11 118.25 1k3k h GLN 68 Ca 0.11 -0.01 0.00 0.00 0.77 0.00 0.00 58.65 59.52 1k3k h GLN 68 Cb 0.60 -0.03 0.00 0.00 0.21 0.00 0.00 27.48 28.26 1k3k h GLN 68 CO -0.57 0.09 -0.01 1.25 -1.93 0.00 0.00 178.83 177.67 1k3k h LEU 69 N 0.14 0.00 0.00 -2.39 5.85 -0.58 -3.30 115.31 115.04 1k3k h LEU 69 Ca 0.22 0.00 -0.01 0.00 0.84 0.00 0.00 57.88 58.94 1k3k h LEU 69 Cb 0.70 0.00 -0.00 0.00 0.37 0.00 0.00 40.66 41.73 1k3k h LEU 69 CO -0.03 0.45 -0.06 1.23 -0.34 0.00 0.00 178.44 179.69 1k3k h GLY 70 N -0.90 0.00 0.89 3.75 0.00 0.74 -3.32 103.07 104.23 1k3k h GLY 70 Ca 0.00 0.00 0.11 0.00 0.00 0.00 0.00 47.33 47.44 1k3k h GLY 70 CO 0.00 0.00 0.45 -2.00 0.00 0.00 0.00 176.54 174.99 1k3k h LEU 71 N -1.00 0.00 -1.89 3.11 7.12 0.15 -0.17 115.31 122.63 1k3k h LEU 71 Ca -0.01 0.00 0.13 0.00 0.13 0.00 0.00 57.88 58.13 1k3k h LEU 71 Cb 0.51 0.00 -0.02 0.00 -0.53 0.00 0.00 40.66 40.62 1k3k h LEU 71 CO -0.01 0.00 0.52 -1.28 -0.13 0.00 0.00 178.44 177.54 1k3k h SER 72 N 0.00 0.00 -1.02 1.25 0.87 -1.49 -0.07 113.55 113.09 1k3k h SER 72 Ca 0.18 0.00 0.29 0.00 -1.23 0.00 0.00 61.79 61.03 1k3k h SER 72 Cb 1.08 0.00 -0.05 0.00 -0.44 0.00 0.00 62.40 62.99 1k3k h SER 72 CO -0.00 0.00 0.73 0.00 -0.53 0.00 0.00 176.83 177.02 1k3k h MET 73 N 0.00 0.05 0.11 2.24 -0.00 -1.24 -0.49 114.93 115.59 1k3k h MET 73 Ca 0.22 -0.00 -0.01 0.00 -0.00 0.00 0.00 59.70 59.91 1k3k h MET 73 Cb 1.26 -0.01 0.00 0.00 -0.00 0.00 0.00 31.60 32.85 1k3k h MET 73 CO -0.00 0.03 -0.05 1.25 -0.00 0.00 0.00 176.91 178.14 1k3k h LEU 74 N 0.05 -0.12 -1.96 -0.10 6.46 -1.24 0.82 115.31 119.22 1k3k h LEU 74 Ca 0.50 -0.39 0.17 0.00 -0.12 0.00 0.00 57.88 58.04 1k3k h LEU 74 Cb 1.89 0.03 -0.03 0.00 -0.73 0.00 0.00 40.66 41.82 1k3k h LEU 74 CO -0.04 0.36 0.45 -0.61 -0.62 0.00 0.00 178.44 177.98 1k3k h GLN 75 N -0.64 0.04 0.00 1.25 4.15 -1.26 -0.79 115.11 117.86 1k3k h GLN 75 Ca -0.01 -0.00 -0.30 0.00 0.77 0.00 0.00 58.65 59.11 1k3k h GLN 75 Cb 0.50 -0.01 -0.05 0.00 0.21 0.00 0.00 27.48 28.13 1k3k h GLN 75 CO 0.02 0.03 -1.94 1.55 -1.93 0.00 0.00 178.83 176.56 1k3k n VAL 76 N -4.37 1.42 -1.17 2.39 3.14 -0.91 -4.26 118.33 114.58 1k3k n VAL 76 Ca 0.12 -0.80 -0.28 0.00 -2.96 0.00 0.00 64.34 60.42 1k3k n VAL 76 Cb 0.67 -0.75 0.06 0.00 -1.06 0.00 0.00 33.84 32.77 1k3k n VAL 76 CO 0.00 0.00 0.00 -0.24 -6.46 0.00 0.00 176.83 170.13 1k3k n SER 77 N -2.89 7.27 0.23 6.55 2.88 0.28 -4.56 113.62 123.39 1k3k n SER 77 Ca -0.22 -3.53 0.07 0.00 -1.33 0.00 0.00 58.87 53.87 1k3k n SER 77 Cb 1.05 -1.01 0.54 0.00 -0.75 0.00 0.00 64.21 64.04 1k3k n SER 77 CO 0.00 0.00 0.00 1.23 -1.23 0.00 0.00 175.04 175.04 1k3k h GLY 78 N 2.19 0.00 -5.15 0.46 0.00 -1.59 -3.41 103.07 95.57 1k3k h GLY 78 Ca 0.49 0.00 0.11 0.00 0.00 0.00 0.00 47.33 47.94 1k3k h GLY 78 CO 1.30 0.00 -0.10 -0.35 0.00 0.00 0.00 176.54 177.38 1k3k s ASP 79 N -6.65 -0.28 0.00 0.19 -1.08 -1.26 -5.08 116.67 102.51 1k3k s ASP 79 Ca -0.03 -0.17 0.00 0.00 -0.52 0.00 0.00 52.55 51.83 1k3k s ASP 79 Cb 0.14 0.35 0.00 0.00 -1.46 0.00 0.00 42.92 41.96 1k3k s ASP 79 CO 0.66 -0.03 0.00 0.61 0.52 0.00 0.00 175.17 176.94 1k3k n GLY 80 N 3.47 5.18 2.81 2.66 0.00 -1.26 -5.12 105.19 112.92 1k3k n GLY 80 Ca 0.06 -1.63 -0.30 0.00 0.00 0.00 0.00 46.02 44.16 1k3k n GLY 80 CO 0.00 0.00 0.00 -1.31 0.00 0.00 0.00 173.32 172.01 1k3k s ASN 81 N 1.00 4.17 -0.12 1.61 0.01 -1.26 -4.96 114.94 115.38 1k3k s ASN 81 Ca 0.00 -1.96 -0.02 0.00 -0.71 0.00 0.00 52.86 50.17 1k3k s ASN 81 Cb 0.00 -1.10 0.01 0.00 0.41 0.00 0.00 41.25 40.56 1k3k s ASN 81 CO 0.00 -0.38 0.04 0.23 -1.51 0.00 0.00 177.10 175.49 1k3k n MET 82 N 4.45 -2.16 -2.49 -0.60 2.81 -1.26 -4.94 117.12 112.92 1k3k n MET 82 Ca 0.01 1.91 -0.24 0.00 -1.81 0.00 0.00 57.70 57.58 1k3k n MET 82 Cb 0.41 -2.91 0.01 0.00 -0.71 0.00 0.00 33.22 30.01 1k3k n MET 82 CO 0.00 0.00 0.00 0.09 1.51 0.00 0.00 175.97 177.57 1k3k n ASN 83 N 1.46 4.23 -0.28 7.83 4.13 -1.26 -4.86 115.26 126.50 1k3k n ASN 83 Ca -0.08 -3.57 0.26 0.00 1.68 0.00 0.00 54.58 52.88 1k3k n ASN 83 Cb 0.29 -0.47 0.61 0.00 -1.54 0.00 0.00 39.78 38.67 1k3k n ASN 83 CO 0.00 0.00 0.00 -0.50 0.28 0.00 0.00 177.26 177.04 1k3k h TRP 84 N 2.63 0.35 -0.68 3.10 -0.00 -2.01 0.27 115.95 119.62 1k3k h TRP 84 Ca 0.24 0.01 0.10 0.00 -0.00 0.00 0.00 58.89 59.25 1k3k h TRP 84 Cb 0.98 -0.10 -0.04 0.00 -0.00 0.00 0.00 29.16 29.99 1k3k h TRP 84 CO 0.77 0.05 0.45 0.78 -0.00 0.00 0.00 178.44 180.49 1k3k h GLY 85 N 0.23 0.74 0.00 1.49 0.00 -1.97 0.20 103.07 103.76 1k3k h GLY 85 Ca 0.54 -0.21 0.00 0.00 0.00 0.00 0.00 47.33 47.65 1k3k h GLY 85 CO -0.15 0.12 0.00 0.54 0.00 0.00 0.00 176.54 177.05 1k3k n ARG 86 N -4.48 0.00 -0.25 4.80 3.00 0.95 -0.65 116.66 120.02 1k3k n ARG 86 Ca 0.11 0.39 0.24 0.00 -0.01 0.00 0.00 57.85 58.58 1k3k n ARG 86 Cb 0.37 -1.28 0.58 0.00 0.00 0.00 0.00 32.46 32.13 1k3k n ARG 86 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.63 177.63 1k3k h ALA 87 N -2.00 2.44 -0.14 7.54 0.00 -1.60 0.82 119.26 126.31 1k3k h ALA 87 Ca 0.00 0.01 -0.08 0.00 0.00 0.00 0.00 54.91 54.84 1k3k h ALA 87 Cb 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 17.79 17.80 1k3k h ALA 87 CO 0.00 -0.76 -0.27 1.25 0.00 0.00 0.00 179.25 179.47 1k3k h LEU 88 N 0.27 0.26 0.19 0.00 5.85 -0.56 0.69 115.31 122.02 1k3k h LEU 88 Ca 0.50 -0.08 0.00 0.00 0.84 0.00 0.00 57.88 59.14 1k3k h LEU 88 Cb 1.48 -0.07 -0.02 0.00 0.37 0.00 0.00 40.66 42.42 1k3k h LEU 88 CO -0.15 0.54 -0.20 0.00 -0.34 0.00 0.00 178.44 178.28 1k3k h ALA 89 N 1.49 -0.40 0.00 1.25 0.00 0.30 0.32 119.26 122.23 1k3k h ALA 89 Ca 0.04 -0.06 -0.18 0.00 0.00 0.00 0.00 54.91 54.71 1k3k h ALA 89 Cb 0.61 0.29 -0.03 0.00 0.00 0.00 0.00 17.79 18.66 1k3k h ALA 89 CO 0.04 -0.75 -0.85 0.97 0.00 0.00 0.00 179.25 178.66 1k3k h ILE 90 N -0.43 1.54 0.33 0.00 2.10 -1.47 -2.31 117.51 117.27 1k3k h ILE 90 Ca 0.00 -3.00 -0.02 0.00 1.08 0.00 0.00 64.86 62.93 1k3k h ILE 90 Cb 0.41 2.65 0.00 0.00 -1.09 0.00 0.00 36.82 38.79 1k3k h ILE 90 CO -0.05 0.84 -0.16 -0.07 -1.08 0.00 0.00 178.15 177.62 1k3k h LEU 91 N 0.00 -0.38 -0.90 2.19 3.38 -0.63 -2.10 115.31 116.87 1k3k h LEU 91 Ca -0.01 0.01 0.11 0.00 0.09 0.00 0.00 57.88 58.09 1k3k h LEU 91 Cb 1.58 0.10 -0.08 0.00 0.09 0.00 0.00 40.66 42.35 1k3k h LEU 91 CO 0.11 -0.19 0.53 0.74 0.09 0.00 0.00 178.44 179.72 1k3k h THR 92 N -0.60 0.88 -0.93 0.22 2.02 -0.51 0.67 112.91 114.67 1k3k h THR 92 Ca -0.05 -0.29 0.18 0.00 0.77 0.00 0.00 66.41 67.02 1k3k h THR 92 Cb 0.34 -0.04 -0.11 0.00 -1.74 0.00 0.00 68.15 66.61 1k3k h THR 92 CO 0.08 0.15 0.51 0.15 0.37 0.00 0.00 175.52 176.78 1k3k h PHE 93 N 0.84 0.89 -0.92 3.16 3.04 -1.42 0.14 116.94 122.66 1k3k h PHE 93 Ca 0.45 0.04 0.01 0.00 3.98 0.00 0.00 57.97 62.45 1k3k h PHE 93 Cb 0.47 -0.25 -0.05 0.00 2.56 0.00 0.00 35.95 38.68 1k3k h PHE 93 CO -0.04 0.17 0.61 0.78 -2.02 0.00 0.00 178.31 177.80 1k3k h GLY 94 N 0.65 1.30 0.69 2.40 0.00 -0.14 0.24 103.07 108.22 1k3k h GLY 94 Ca 0.53 -0.48 -0.01 0.00 0.00 0.00 0.00 47.33 47.37 1k3k h GLY 94 CO -0.40 0.46 -0.14 0.23 0.00 0.00 0.00 176.54 176.69 1k3k h SER 95 N 1.24 -0.32 0.54 0.19 0.87 -0.64 0.34 113.55 115.76 1k3k h SER 95 Ca 0.34 -0.17 -0.02 0.00 -1.23 0.00 0.00 61.79 60.71 1k3k h SER 95 Cb -0.12 0.08 -0.01 0.00 -0.44 0.00 0.00 62.40 61.91 1k3k h SER 95 CO -0.08 0.02 -0.36 0.15 -0.53 0.00 0.00 176.83 176.03 1k3k h PHE 96 N -0.70 -0.96 -0.55 2.24 3.04 -1.08 -2.45 116.94 116.50 1k3k h PHE 96 Ca -0.04 -0.01 0.02 0.00 3.98 0.00 0.00 57.97 61.92 1k3k h PHE 96 Cb 0.48 0.35 -0.03 0.00 2.56 0.00 0.00 35.95 39.31 1k3k h PHE 96 CO 0.02 -0.54 0.36 -0.39 -2.02 0.00 0.00 178.31 175.74 1k3k h VAL 97 N -0.86 1.11 -1.00 1.41 -1.51 -0.59 -1.50 116.25 113.30 1k3k h VAL 97 Ca -0.06 -0.24 0.22 0.00 -1.23 0.00 0.00 66.70 65.39 1k3k h VAL 97 Cb 0.71 0.35 -0.11 0.00 -2.13 0.00 0.00 31.29 30.12 1k3k h VAL 97 CO 0.04 0.13 0.62 0.00 -1.23 0.00 0.00 177.57 177.13 1k3k h ALA 98 N 1.67 1.88 -0.39 5.19 0.00 0.17 0.75 119.26 128.52 1k3k h ALA 98 Ca 0.21 0.08 -0.15 0.00 0.00 0.00 0.00 54.91 55.05 1k3k h ALA 98 Cb -0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 17.79 17.74 1k3k h ALA 98 CO -0.05 -0.28 -0.35 1.96 0.00 0.00 0.00 179.25 180.53 1k3k h GLN 99 N 0.60 0.91 -0.00 0.00 4.20 -1.09 -2.81 115.11 116.92 1k3k h GLN 99 Ca 0.59 -0.46 0.00 0.00 0.06 0.00 0.00 58.65 58.84 1k3k h GLN 99 Cb 1.15 0.00 0.00 0.00 0.30 0.00 0.00 27.48 28.93 1k3k h GLN 99 CO -0.37 1.11 -0.03 1.17 -0.67 0.00 0.00 178.83 180.04 1k3k n LYS 100 N -4.07 0.96 0.07 1.46 3.00 0.13 -3.53 118.16 116.19 1k3k n LYS 100 Ca -0.02 -0.23 0.12 0.00 -0.00 0.00 0.00 58.31 58.18 1k3k n LYS 100 Cb 0.52 -1.50 0.15 0.00 0.00 0.00 0.00 35.03 34.21 1k3k n LYS 100 CO 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 177.40 177.33 1k3k h LEU 101 N 0.57 0.00 -1.91 3.14 4.07 0.53 -3.34 115.31 118.36 1k3k h LEU 101 Ca 0.00 -0.17 0.17 0.00 0.08 0.00 0.00 57.88 57.96 1k3k h LEU 101 Cb 0.22 0.00 -0.02 0.00 1.08 0.00 0.00 40.66 41.94 1k3k h LEU 101 CO 0.00 0.09 0.56 -1.28 -1.08 0.00 0.00 178.44 176.73 1k3k h SER 102 N 0.00 0.00 0.00 -0.43 0.87 -1.63 0.02 113.55 112.39 1k3k h SER 102 Ca 0.00 0.00 -0.33 0.00 -1.23 0.00 0.00 61.79 60.23 1k3k h SER 102 Cb 0.79 0.00 -0.06 0.00 -0.44 0.00 0.00 62.40 62.68 1k3k h SER 102 CO 0.00 0.00 -2.29 0.59 -0.53 0.00 0.00 176.83 174.60 1k3k n ASN 103 N -3.84 0.32 -3.74 6.23 4.13 -1.26 -4.83 115.26 112.28 1k3k n ASN 103 Ca 0.12 0.00 -0.30 0.00 1.68 0.00 0.00 54.58 56.08 1k3k n ASN 103 Cb 0.78 1.00 -0.14 0.00 -1.54 0.00 0.00 39.78 39.89 1k3k n ASN 103 CO 0.00 0.00 0.00 -1.61 0.28 0.00 0.00 177.26 175.93 1k3k s GLU 104 N -2.49 1.01 0.00 3.52 0.41 -0.03 -4.98 118.70 116.15 1k3k s GLU 104 Ca -0.09 -1.54 0.18 0.00 -0.41 0.00 0.00 54.97 53.10 1k3k s GLU 104 Cb 0.06 -2.22 0.91 0.00 -1.78 0.00 0.00 34.13 31.11 1k3k s GLU 104 CO 0.78 -1.06 1.51 -0.35 -0.49 0.00 0.00 175.26 175.65 1k3k n PRO 105 N 4.23 0.30 -0.12 0.39 -0.04 -1.08 -3.84 135.00 134.83 1k3k n PRO 105 Ca 0.03 0.10 -0.05 0.00 -0.04 0.00 0.00 63.50 63.54 1k3k n PRO 105 Cb 0.39 -1.50 0.01 0.00 -0.04 0.00 0.00 33.50 32.36 1k3k n PRO 105 CO 0.00 0.00 0.00 0.45 -0.04 0.00 0.00 175.50 175.91 1k3k h HIS 106 N 0.00 -0.55 0.00 0.54 3.86 -1.93 0.15 115.15 117.21 1k3k h HIS 106 Ca 0.00 0.05 -0.03 0.00 -1.16 0.00 0.00 60.37 59.23 1k3k h HIS 106 Cb 0.14 0.31 -0.00 0.00 1.06 0.00 0.00 27.41 28.91 1k3k h HIS 106 CO 0.00 -0.30 -0.15 -0.07 0.86 0.00 0.00 177.93 178.28 1k3k h LEU 107 N -0.14 0.00 -0.66 2.43 3.38 -1.91 -2.83 115.31 115.58 1k3k h LEU 107 Ca 0.20 0.00 -0.01 0.00 0.09 0.00 0.00 57.88 58.16 1k3k h LEU 107 Cb 0.45 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 41.20 1k3k h LEU 107 CO -0.50 0.15 -0.07 -0.09 0.09 0.00 0.00 178.44 178.02 1k3k h ARG 108 N 0.00 0.00 0.04 1.13 2.43 -1.00 -2.95 114.38 114.03 1k3k h ARG 108 Ca -0.00 0.00 -0.00 0.00 -0.81 0.00 0.00 59.98 59.17 1k3k h ARG 108 Cb 0.77 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 30.32 1k3k h ARG 108 CO 0.02 0.07 -0.02 0.22 -1.51 0.00 0.00 179.97 178.74 1k3k h ASP 109 N 0.00 -0.05 -0.52 -3.80 1.82 -0.73 -3.30 116.42 109.85 1k3k h ASP 109 Ca -0.00 -0.58 -0.07 0.00 -0.39 0.00 0.00 57.03 55.98 1k3k h ASP 109 Cb 0.82 0.01 -0.02 0.00 0.68 0.00 0.00 39.33 40.83 1k3k h ASP 109 CO 0.01 0.59 0.03 2.19 -1.61 0.00 0.00 179.24 180.46 1k3k h PHE 110 N -0.73 0.96 -1.39 0.28 -0.00 -1.64 -2.71 116.94 111.71 1k3k h PHE 110 Ca -0.01 -0.15 0.40 0.00 -0.00 0.00 0.00 57.97 58.21 1k3k h PHE 110 Cb 0.63 -0.26 -0.06 0.00 -0.00 0.00 0.00 35.95 36.26 1k3k h PHE 110 CO 0.14 0.88 0.99 0.00 -0.00 0.00 0.00 178.31 180.33 1k3k h ALA 111 N 0.96 3.24 0.13 12.09 0.00 -1.62 1.17 119.26 135.23 1k3k h ALA 111 Ca 0.15 -0.03 -0.20 0.00 0.00 0.00 0.00 54.91 54.83 1k3k h ALA 111 Cb 0.48 0.11 0.02 0.00 0.00 0.00 0.00 17.79 18.39 1k3k h ALA 111 CO 0.02 -1.66 -0.90 -0.07 0.00 0.00 0.00 179.25 176.64 1k3k h LEU 112 N 0.03 0.45 -1.01 0.00 3.38 -1.56 -2.08 115.31 114.52 1k3k h LEU 112 Ca 0.68 -0.93 0.00 0.00 0.09 0.00 0.00 57.88 57.72 1k3k h LEU 112 Cb 2.63 -0.14 0.00 0.00 0.09 0.00 0.00 40.66 43.24 1k3k h LEU 112 CO -0.05 1.43 0.00 0.00 0.09 0.00 0.00 178.44 179.90 1k3k n ALA 113 N -2.72 2.55 0.01 1.53 0.00 0.70 -4.39 120.51 118.18 1k3k n ALA 113 Ca -0.16 -0.48 0.00 0.00 0.00 0.00 0.00 53.44 52.80 1k3k n ALA 113 Cb 0.83 -1.13 0.00 0.00 0.00 0.00 0.00 19.45 19.15 1k3k n ALA 113 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 177.50 177.78 1k3k n VAL 114 N 0.22 0.06 -0.03 0.00 0.31 0.37 -4.71 118.33 114.54 1k3k n VAL 114 Ca 0.17 0.02 -0.11 0.00 -0.01 0.00 0.00 64.34 64.41 1k3k n VAL 114 Cb 0.33 -0.90 -0.05 0.00 -0.91 0.00 0.00 33.84 32.31 1k3k n VAL 114 CO 0.00 0.00 0.00 0.25 -1.32 0.00 0.00 176.83 175.76 1k3k h LEU 115 N 0.00 -1.27 0.10 7.52 5.85 -1.44 0.26 115.31 126.33 1k3k h LEU 115 Ca 0.00 0.18 -0.00 0.00 0.84 0.00 0.00 57.88 58.89 1k3k h LEU 115 Cb 0.35 0.53 0.00 0.00 0.37 0.00 0.00 40.66 41.91 1k3k h LEU 115 CO 0.00 -0.40 -0.05 1.55 -0.34 0.00 0.00 178.44 179.20 1k3k h PRO 116 N -0.43 -0.13 0.20 5.25 0.13 -1.77 0.24 132.00 135.49 1k3k h PRO 116 Ca 0.10 0.01 0.01 0.00 -0.87 0.00 0.00 66.00 65.24 1k3k h PRO 116 Cb 0.60 0.03 -0.02 0.00 0.13 0.00 0.00 31.00 31.74 1k3k h PRO 116 CO -0.43 0.05 -0.22 0.00 -0.23 0.00 0.00 178.00 177.17 1k3k h ALA 117 N 0.59 -0.44 0.00 -0.56 0.00 -1.79 -2.66 119.26 114.40 1k3k h ALA 117 Ca -0.01 -0.06 -0.07 0.00 0.00 0.00 0.00 54.91 54.76 1k3k h ALA 117 Cb 0.24 0.33 -0.01 0.00 0.00 0.00 0.00 17.79 18.35 1k3k h ALA 117 CO 0.02 -0.78 -0.36 1.88 0.00 0.00 0.00 179.25 180.02 1k3k h TYR 118 N -0.47 0.00 0.29 0.00 0.05 -0.53 -1.39 116.97 114.91 1k3k h TYR 118 Ca 0.00 0.00 0.00 0.00 0.05 0.00 0.00 58.73 58.79 1k3k h TYR 118 Cb 0.45 0.00 -0.02 0.00 1.01 0.00 0.00 36.73 38.17 1k3k h TYR 118 CO -0.17 0.36 -0.30 0.00 -1.05 0.00 0.00 178.16 177.00 1k3k h ALA 119 N 1.64 -0.62 0.07 3.88 0.00 -0.15 -0.22 119.26 123.87 1k3k h ALA 119 Ca -0.00 -0.09 -0.28 0.00 0.00 0.00 0.00 54.91 54.53 1k3k h ALA 119 Cb 0.87 0.43 -0.02 0.00 0.00 0.00 0.00 17.79 19.07 1k3k h ALA 119 CO 0.05 -0.88 -1.43 0.10 0.00 0.00 0.00 179.25 177.09 1k3k h TYR 120 N -0.62 0.26 0.07 0.00 -0.00 -1.59 -2.63 116.97 112.46 1k3k h TYR 120 Ca -0.01 -0.19 0.01 0.00 -0.00 0.00 0.00 58.73 58.54 1k3k h TYR 120 Cb 0.57 -0.01 -0.02 0.00 -0.00 0.00 0.00 36.73 37.27 1k3k h TYR 120 CO -0.19 1.22 -0.13 1.49 -0.00 0.00 0.00 178.16 180.55 1k3k h GLU 121 N 0.04 -0.25 -0.20 0.10 4.57 -1.22 -0.67 114.58 116.95 1k3k h GLU 121 Ca -0.19 0.02 -0.16 0.00 -1.18 0.00 0.00 59.36 57.85 1k3k h GLU 121 Cb 1.95 0.06 0.00 0.00 -0.16 0.00 0.00 28.75 30.60 1k3k h GLU 121 CO 0.14 -0.16 -0.49 0.00 -1.18 0.00 0.00 179.01 177.31 1k3k h ALA 122 N 0.64 0.33 -0.59 2.92 0.00 -1.17 -3.23 119.26 118.16 1k3k h ALA 122 Ca 0.02 -0.49 0.12 0.00 0.00 0.00 0.00 54.91 54.56 1k3k h ALA 122 Cb 0.28 -0.05 -0.10 0.00 0.00 0.00 0.00 17.79 17.92 1k3k h ALA 122 CO -0.08 0.50 0.02 0.82 0.00 0.00 0.00 179.25 180.51 1k3k h ILE 123 N 0.39 0.54 0.00 0.00 2.04 -1.28 -3.47 117.51 115.72 1k3k h ILE 123 Ca -0.00 -0.05 0.00 0.00 1.00 0.00 0.00 64.86 65.81 1k3k h ILE 123 Cb 1.11 0.39 0.00 0.00 -0.74 0.00 0.00 36.82 37.58 1k3k h ILE 123 CO 0.11 0.02 0.00 0.61 0.00 0.00 0.00 178.15 178.89 1k3k n GLY 124 N -1.35 2.24 0.18 5.37 0.00 -0.28 -4.42 105.19 106.93 1k3k n GLY 124 Ca 0.08 -1.64 -0.11 0.00 0.00 0.00 0.00 46.02 44.35 1k3k n GLY 124 CO 0.00 0.00 0.00 -2.55 0.00 0.00 0.00 173.32 170.77 1k3k h PRO 125 N 0.00 -0.22 0.17 1.61 0.11 -1.88 -1.51 132.00 130.28 1k3k h PRO 125 Ca 0.00 0.01 -0.01 0.00 0.11 0.00 0.00 66.00 66.12 1k3k h PRO 125 Cb 0.00 0.05 0.00 0.00 0.11 0.00 0.00 31.00 31.16 1k3k h PRO 125 CO 0.00 -0.15 -0.08 0.37 -0.21 0.00 0.00 178.00 177.93 1k3k h GLN 126 N -0.23 -0.22 -1.00 1.05 4.15 -1.98 0.27 115.11 117.15 1k3k h GLN 126 Ca 0.04 0.01 0.17 0.00 0.77 0.00 0.00 58.65 59.65 1k3k h GLN 126 Cb 0.28 0.05 -0.10 0.00 0.21 0.00 0.00 27.48 27.92 1k3k h GLN 126 CO -0.12 0.01 0.61 2.35 -1.93 0.00 0.00 178.83 179.75 1k3k h TRP 127 N -0.43 1.08 0.02 3.99 7.01 -1.75 0.22 115.95 126.10 1k3k h TRP 127 Ca -0.02 0.03 -0.07 0.00 2.11 0.00 0.00 58.89 60.94 1k3k h TRP 127 Cb 0.33 -0.33 0.01 0.00 -2.10 0.00 0.00 29.16 27.07 1k3k h TRP 127 CO -0.01 0.29 -0.30 0.35 -2.79 0.00 0.00 178.44 175.99 1k3k h PHE 128 N 0.82 0.25 -0.66 2.65 3.04 -1.14 0.27 116.94 122.17 1k3k h PHE 128 Ca 0.56 -0.16 0.10 0.00 3.98 0.00 0.00 57.97 62.45 1k3k h PHE 128 Cb 0.79 -0.02 -0.04 0.00 2.56 0.00 0.00 35.95 39.24 1k3k h PHE 128 CO -0.01 1.02 0.44 0.00 -2.02 0.00 0.00 178.31 177.74 1k3k h ARG 129 N -0.58 0.49 0.00 1.11 2.47 0.16 0.69 114.38 118.72 1k3k h ARG 129 Ca -0.04 -0.03 0.00 0.00 -1.26 0.00 0.00 59.98 58.65 1k3k h ARG 129 Cb 1.12 -0.11 0.00 0.00 -1.65 0.00 0.00 29.97 29.32 1k3k h ARG 129 CO 0.06 0.33 -0.48 0.00 0.56 0.00 0.00 179.97 180.43 1k3k n ALA 130 N -2.50 0.42 0.02 0.04 0.00 0.72 -4.72 120.51 114.50 1k3k n ALA 130 Ca 0.11 -0.43 -0.20 0.00 0.00 0.00 0.00 53.44 52.92 1k3k n ALA 130 Cb 0.36 0.01 -0.14 0.00 0.00 0.00 0.00 19.45 19.69 1k3k n ALA 130 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1k3k h ARG 131 N -0.80 0.24 -5.21 0.00 3.08 -0.57 -3.41 114.38 107.71 1k3k h ARG 131 Ca 0.00 -0.41 -0.24 0.00 0.07 0.00 0.00 59.98 59.40 1k3k h ARG 131 Cb 0.48 0.15 -0.00 0.00 0.08 0.00 0.00 29.97 30.68 1k3k h ARG 131 CO 0.00 1.20 0.77 0.41 -1.07 0.00 0.00 179.97 181.27 1k3k n GLY 132 N 1.68 0.51 0.08 0.04 0.00 0.24 -4.29 105.19 103.45 1k3k n GLY 132 Ca -0.19 -0.44 0.00 0.00 0.00 0.00 0.00 46.02 45.39 1k3k n GLY 132 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1k3k n GLY 133 N 5.78 -1.59 5.00 -0.02 0.00 -1.25 -4.38 105.19 108.73 1k3k n GLY 133 Ca 0.44 -0.03 0.00 0.00 0.00 0.00 0.00 46.02 46.43 1k3k n GLY 133 CO 0.00 0.00 0.00 0.79 0.00 0.00 0.00 173.32 174.11 1k3k n TRP 134 N -0.09 0.00 -0.06 1.61 5.03 -1.26 -4.14 117.44 118.52 1k3k n TRP 134 Ca 0.00 0.00 0.21 0.00 3.03 0.00 0.00 57.50 60.74 1k3k n TRP 134 Cb 0.50 0.00 0.67 0.00 -1.03 0.00 0.00 31.31 31.45 1k3k n TRP 134 CO 0.00 0.00 0.00 -0.09 -0.03 0.00 0.00 177.69 177.57 1k3k h ARG 135 N 0.00 0.07 0.28 -0.99 2.43 -1.96 0.19 114.38 114.40 1k3k h ARG 135 Ca 0.00 -0.00 -0.01 0.00 -0.81 0.00 0.00 59.98 59.15 1k3k h ARG 135 Cb 0.00 -0.02 0.00 0.00 -0.42 0.00 0.00 29.97 29.54 1k3k h ARG 135 CO 0.00 0.04 -0.13 0.78 -1.51 0.00 0.00 179.97 179.15 1k3k h GLY 136 N 0.07 -0.39 1.29 2.80 0.00 -1.81 -2.26 103.07 102.76 1k3k h GLY 136 Ca 0.31 0.14 0.01 0.00 0.00 0.00 0.00 47.33 47.79 1k3k h GLY 136 CO -0.02 -0.14 0.47 1.41 0.00 0.00 0.00 176.54 178.26 1k3k h LEU 137 N -1.04 0.84 -0.59 3.11 4.07 -1.66 0.83 115.31 120.88 1k3k h LEU 137 Ca -0.04 -0.03 -0.05 0.00 0.08 0.00 0.00 57.88 57.85 1k3k h LEU 137 Cb 0.41 -0.21 -0.02 0.00 1.08 0.00 0.00 40.66 41.92 1k3k h LEU 137 CO 0.06 0.61 0.19 0.50 -1.08 0.00 0.00 178.44 178.72 1k3k h LYS 138 N 0.98 0.91 0.07 1.13 3.11 -0.72 0.26 116.57 122.31 1k3k h LYS 138 Ca 0.26 -0.19 -0.25 0.00 -2.81 0.00 0.00 60.65 57.67 1k3k h LYS 138 Cb -0.10 -0.13 -0.01 0.00 -1.00 0.00 0.00 32.23 30.98 1k3k h LYS 138 CO -0.06 0.81 -1.14 0.00 -2.81 0.00 0.00 179.45 176.26 1k3k h ALA 139 N 1.06 0.21 -0.12 5.00 0.00 -0.77 -3.28 119.26 121.35 1k3k h ALA 139 Ca 0.19 -0.90 -0.11 0.00 0.00 0.00 0.00 54.91 54.09 1k3k h ALA 139 Cb 0.28 -0.06 -0.01 0.00 0.00 0.00 0.00 17.79 17.99 1k3k h ALA 139 CO -0.01 1.10 -0.40 -0.92 0.00 0.00 0.00 179.25 179.02 1k3k h TYR 140 N 0.04 0.31 -0.77 0.00 3.20 0.84 -2.65 116.97 117.94 1k3k h TYR 140 Ca -0.08 -0.08 0.22 0.00 3.14 0.00 0.00 58.73 61.93 1k3k h TYR 140 Cb 1.88 -0.07 -0.03 0.00 1.54 0.00 0.00 36.73 40.05 1k3k h TYR 140 CO 0.04 0.63 0.56 0.00 -1.64 0.00 0.00 178.16 177.74 1k3k n THR 142 N -4.32 1.58 0.17 0.00 -2.24 -1.09 -4.18 114.28 104.20 1k3k n THR 142 Ca 0.16 -0.75 0.05 0.00 -2.27 0.00 0.00 64.05 61.23 1k3k n THR 142 Cb 0.83 -1.10 0.49 0.00 -2.10 0.00 0.00 70.33 68.44 1k3k n THR 142 CO 0.00 0.00 0.00 1.56 -0.57 0.00 0.00 175.07 176.06 1k3k h GLN 143 N 0.02 0.15 -0.79 -0.78 4.20 -0.81 -2.72 115.11 114.38 1k3k h GLN 143 Ca -0.42 -0.02 0.17 0.00 0.06 0.00 0.00 58.65 58.44 1k3k h GLN 143 Cb 2.06 -0.03 -0.11 0.00 0.30 0.00 0.00 27.48 29.70 1k3k h GLN 143 CO 0.05 0.23 0.27 -0.39 -0.67 0.00 0.00 178.83 178.31 1k3k h VAL 144 N 0.15 0.54 -2.29 -0.54 -1.51 -1.28 -3.39 116.25 107.93 1k3k h VAL 144 Ca 0.04 -0.12 -0.13 0.00 -1.23 0.00 0.00 66.70 65.25 1k3k h VAL 144 Cb 0.21 0.15 -0.29 0.00 -2.13 0.00 0.00 31.29 29.23 1k3k h VAL 144 CO 0.01 0.06 -0.43 -0.22 -1.23 0.00 0.00 177.57 175.76 1k3k s LEU 145 N -10.52 -0.60 0.00 4.19 2.96 -1.02 -5.16 118.68 108.53 1k3k s LEU 145 Ca -0.12 0.62 0.00 0.00 -0.22 0.00 0.00 54.13 54.41 1k3k s LEU 145 Cb 0.22 1.18 0.00 0.00 0.50 0.00 0.00 46.19 48.09 1k3k s LEU 145 CO 0.76 -0.26 0.24 0.35 -1.32 0.00 0.00 176.35 176.12