#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1r22 n ALA 27 N 0.00 -2.97 -1.35 1.69 0.00 -1.26 -5.03 120.51 111.59 1r22 n ALA 27 Ca 0.00 0.00 -0.36 0.00 0.00 0.00 0.00 53.44 53.08 1r22 n ALA 27 Cb 0.00 -0.32 0.08 0.00 0.00 0.00 0.00 19.45 19.21 1r22 n ALA 27 CO 0.00 0.00 0.00 0.44 0.00 0.00 0.00 177.50 177.94 1r22 n ILE 28 N 0.03 2.54 -2.12 0.00 -5.35 -1.26 -4.91 119.36 108.29 1r22 n ILE 28 Ca 0.00 -0.39 -0.35 0.00 -0.27 0.00 0.00 62.75 61.73 1r22 n ILE 28 Cb 0.00 -0.97 0.02 0.00 -1.74 0.00 0.00 39.64 36.94 1r22 n ILE 28 CO 0.00 0.00 0.00 0.00 -1.76 0.00 0.00 176.55 174.79 1r22 s ALA 29 N -1.82 2.61 0.28 -1.28 0.00 -1.26 -4.77 121.76 115.53 1r22 s ALA 29 Ca 0.71 0.88 0.02 0.00 0.00 0.00 0.00 51.96 53.58 1r22 s ALA 29 Cb -0.36 -3.40 0.68 0.00 0.00 0.00 0.00 23.12 20.04 1r22 s ALA 29 CO 0.52 -0.97 1.71 -1.35 0.00 0.00 0.00 175.76 175.67 1r22 h PRO 30 N 0.98 0.43 -0.34 0.00 0.11 -1.99 0.01 132.00 131.21 1r22 h PRO 30 Ca -0.50 -0.03 -0.05 0.00 0.11 0.00 0.00 66.00 65.54 1r22 h PRO 30 Cb 1.28 -0.10 -0.01 0.00 0.11 0.00 0.00 31.00 32.27 1r22 h PRO 30 CO 0.56 0.29 0.04 0.93 -0.21 0.00 0.00 178.00 179.60 1r22 h GLU 31 N 0.45 0.58 -0.66 1.05 3.07 -1.99 -1.56 114.58 115.51 1r22 h GLU 31 Ca 0.53 -0.17 -0.08 0.00 -0.50 0.00 0.00 59.36 59.14 1r22 h GLU 31 Cb 0.96 -0.06 -0.03 0.00 -0.84 0.00 0.00 28.75 28.78 1r22 h GLU 31 CO -0.49 0.67 0.09 0.28 -1.40 0.00 0.00 179.01 178.17 1r22 h VAL 32 N 0.40 1.26 -0.57 3.13 2.07 -1.76 -2.05 116.25 118.74 1r22 h VAL 32 Ca 0.10 -1.06 -0.09 0.00 0.82 0.00 0.00 66.70 66.47 1r22 h VAL 32 Cb 0.39 0.66 -0.02 0.00 -1.52 0.00 0.00 31.29 30.79 1r22 h VAL 32 CO 0.01 0.40 0.01 0.00 0.02 0.00 0.00 177.57 178.01 1r22 h ALA 33 N 1.04 0.95 -0.27 1.67 0.00 -0.72 -0.84 119.26 121.09 1r22 h ALA 33 Ca 0.20 -0.29 -0.01 0.00 0.00 0.00 0.00 54.91 54.81 1r22 h ALA 33 Cb 0.46 -0.22 -0.01 0.00 0.00 0.00 0.00 17.79 18.03 1r22 h ALA 33 CO 0.02 0.63 0.12 0.37 0.00 0.00 0.00 179.25 180.39 1r22 h GLN 34 N 0.89 0.40 -0.55 0.00 5.75 -1.24 0.17 115.11 120.53 1r22 h GLN 34 Ca 0.17 -0.06 0.00 0.00 -0.15 0.00 0.00 58.65 58.60 1r22 h GLN 34 Cb 0.50 -0.07 -0.03 0.00 1.07 0.00 0.00 27.48 28.96 1r22 h GLN 34 CO 0.02 0.40 0.35 0.77 -2.65 0.00 0.00 178.83 177.73 1r22 h SER 35 N 0.29 0.64 -0.72 -0.69 0.02 -0.78 -1.76 113.55 110.57 1r22 h SER 35 Ca 0.09 -0.04 -0.03 0.00 -0.84 0.00 0.00 61.79 60.97 1r22 h SER 35 Cb 0.15 -0.16 -0.03 0.00 0.14 0.00 0.00 62.40 62.49 1r22 h SER 35 CO -0.01 0.49 0.33 0.25 -1.14 0.00 0.00 176.83 176.75 1r22 h LEU 36 N 0.74 0.97 -0.82 5.07 5.85 -1.15 -0.72 115.31 125.26 1r22 h LEU 36 Ca 0.20 -0.12 -0.04 0.00 0.84 0.00 0.00 57.88 58.76 1r22 h LEU 36 Cb -0.05 -0.25 -0.04 0.00 0.37 0.00 0.00 40.66 40.69 1r22 h LEU 36 CO -0.04 0.84 0.35 0.00 -0.34 0.00 0.00 178.44 179.24 1r22 h ALA 37 N 1.31 1.06 -0.69 1.25 0.00 -0.30 -2.33 119.26 119.57 1r22 h ALA 37 Ca 0.25 -0.19 -0.05 0.00 0.00 0.00 0.00 54.91 54.92 1r22 h ALA 37 Cb 0.14 -0.32 -0.03 0.00 0.00 0.00 0.00 17.79 17.58 1r22 h ALA 37 CO -0.03 0.67 0.23 0.93 0.00 0.00 0.00 179.25 181.06 1r22 h GLU 38 N 1.19 1.04 -0.36 0.00 5.08 -1.04 -0.65 114.58 119.84 1r22 h GLU 38 Ca 0.28 -0.20 0.02 0.00 -1.00 0.00 0.00 59.36 58.45 1r22 h GLU 38 Cb 0.19 -0.16 -0.03 0.00 0.50 0.00 0.00 28.75 29.25 1r22 h GLU 38 CO -0.03 0.88 0.19 0.35 -1.00 0.00 0.00 179.01 179.41 1r22 h PHE 39 N 1.01 0.36 -0.13 4.33 3.57 -0.87 -2.98 116.94 122.23 1r22 h PHE 39 Ca 0.23 0.01 -0.13 0.00 3.53 0.00 0.00 57.97 61.61 1r22 h PHE 39 Cb 0.26 -0.11 -0.01 0.00 2.79 0.00 0.00 35.95 38.88 1r22 h PHE 39 CO 0.02 0.20 -0.47 0.74 -2.23 0.00 0.00 178.31 176.57 1r22 h PHE 40 N 0.40 0.41 -0.67 0.41 0.04 -1.15 -3.07 116.94 113.31 1r22 h PHE 40 Ca 0.15 -0.13 0.10 0.00 2.80 0.00 0.00 57.97 60.89 1r22 h PHE 40 Cb 0.03 -0.08 -0.07 0.00 2.20 0.00 0.00 35.95 38.02 1r22 h PHE 40 CO -0.09 0.75 0.30 0.00 -0.60 0.00 0.00 178.31 178.67 1r22 h ALA 41 N 1.23 0.91 -0.99 2.45 0.00 -1.07 -1.13 119.26 120.66 1r22 h ALA 41 Ca 0.02 0.07 0.15 0.00 0.00 0.00 0.00 54.91 55.15 1r22 h ALA 41 Cb 0.94 0.01 -0.09 0.00 0.00 0.00 0.00 17.79 18.64 1r22 h ALA 41 CO 0.08 -0.12 0.60 0.28 0.00 0.00 0.00 179.25 180.09 1r22 h VAL 42 N 0.50 0.81 0.00 0.00 2.07 -1.43 -2.36 116.25 115.85 1r22 h VAL 42 Ca 0.34 -0.30 0.00 0.00 0.82 0.00 0.00 66.70 67.56 1r22 h VAL 42 Cb 0.40 -0.12 0.00 0.00 -1.52 0.00 0.00 31.29 30.04 1r22 h VAL 42 CO -0.30 0.16 0.00 -0.07 0.02 0.00 0.00 177.57 177.38 1r22 h LEU 43 N 0.86 0.00 -3.61 2.57 3.38 -1.20 -3.32 115.31 113.99 1r22 h LEU 43 Ca 0.53 0.00 -0.18 0.00 0.09 0.00 0.00 57.88 58.32 1r22 h LEU 43 Cb 0.67 0.00 -0.07 0.00 0.09 0.00 0.00 40.66 41.35 1r22 h LEU 43 CO -0.32 0.00 -0.02 0.00 0.09 0.00 0.00 178.44 178.19 1r22 n ALA 44 N -1.88 5.30 -3.29 1.53 0.00 -0.75 -4.72 120.51 116.70 1r22 n ALA 44 Ca 0.04 -1.27 -0.19 0.00 0.00 0.00 0.00 53.44 52.02 1r22 n ALA 44 Cb 0.41 -1.66 -0.16 0.00 0.00 0.00 0.00 19.45 18.05 1r22 n ALA 44 CO 0.00 0.00 0.00 0.34 0.00 0.00 0.00 177.50 177.84 1r22 s ASP 45 N 1.51 0.89 0.14 0.00 2.15 -1.25 -5.05 116.67 115.06 1r22 s ASP 45 Ca 0.35 -0.13 -0.18 0.00 0.43 0.00 0.00 52.55 53.03 1r22 s ASP 45 Cb 0.20 -0.32 -0.02 0.00 -0.30 0.00 0.00 42.92 42.48 1r22 s ASP 45 CO -0.03 0.00 1.80 -0.65 -0.17 0.00 0.00 175.17 176.12 1r22 h PRO 46 N 6.71 0.42 -0.65 4.34 0.11 -1.95 -2.84 132.00 138.15 1r22 h PRO 46 Ca -0.35 -0.03 -0.01 0.00 0.11 0.00 0.00 66.00 65.72 1r22 h PRO 46 Cb 1.16 -0.10 -0.03 0.00 0.11 0.00 0.00 31.00 32.15 1r22 h PRO 46 CO 0.49 0.28 0.37 -0.91 -0.21 0.00 0.00 178.00 178.02 1r22 h ASN 47 N 0.44 0.80 -0.52 -2.05 2.35 -1.97 -0.81 115.58 113.81 1r22 h ASN 47 Ca 0.12 -0.08 -0.05 0.00 -0.55 0.00 0.00 56.30 55.74 1r22 h ASN 47 Cb -0.05 -0.20 -0.03 0.00 0.05 0.00 0.00 38.32 38.09 1r22 h ASN 47 CO -0.03 0.64 0.13 0.03 -1.65 0.00 0.00 177.43 176.56 1r22 h ARG 48 N 0.89 0.88 -0.19 0.81 3.08 -1.88 -2.07 114.38 115.89 1r22 h ARG 48 Ca 0.23 -0.19 -0.09 0.00 0.07 0.00 0.00 59.98 60.01 1r22 h ARG 48 Cb 0.01 -0.13 -0.01 0.00 0.08 0.00 0.00 29.97 29.92 1r22 h ARG 48 CO -0.04 0.79 -0.27 -0.07 -1.07 0.00 0.00 179.97 179.31 1r22 h LEU 49 N 0.84 0.37 -0.48 3.04 3.38 -1.22 -0.50 115.31 120.73 1r22 h LEU 49 Ca 0.18 -0.12 -0.05 0.00 0.09 0.00 0.00 57.88 57.98 1r22 h LEU 49 Cb 0.31 -0.10 -0.02 0.00 0.09 0.00 0.00 40.66 40.94 1r22 h LEU 49 CO -0.00 0.64 0.09 0.03 0.09 0.00 0.00 178.44 179.29 1r22 h ARG 50 N 0.33 0.79 0.06 1.13 3.08 -0.64 -0.33 114.38 118.80 1r22 h ARG 50 Ca 0.05 -0.21 0.02 0.00 0.07 0.00 0.00 59.98 59.91 1r22 h ARG 50 Cb 0.65 -0.10 -0.02 0.00 0.08 0.00 0.00 29.97 30.58 1r22 h ARG 50 CO 0.05 0.79 -0.15 -0.07 -1.07 0.00 0.00 179.97 179.52 1r22 h LEU 51 N 0.67 -0.42 -1.35 3.04 3.38 -0.83 -2.78 115.31 117.01 1r22 h LEU 51 Ca 0.15 0.05 0.15 0.00 0.09 0.00 0.00 57.88 58.32 1r22 h LEU 51 Cb 0.37 0.16 -0.07 0.00 0.09 0.00 0.00 40.66 41.22 1r22 h LEU 51 CO 0.01 -0.21 0.57 -0.07 0.09 0.00 0.00 178.44 178.82 1r22 h LEU 52 N -0.28 0.59 -1.26 1.67 3.38 -0.91 -1.57 115.31 116.93 1r22 h LEU 52 Ca 0.03 0.04 -0.03 0.00 0.09 0.00 0.00 57.88 58.01 1r22 h LEU 52 Cb 0.31 -0.08 -0.02 0.00 0.09 0.00 0.00 40.66 40.96 1r22 h LEU 52 CO -0.10 0.29 0.13 0.77 0.09 0.00 0.00 178.44 179.62 1r22 h SER 53 N 0.62 0.59 -0.01 -0.43 4.64 -0.80 -1.41 113.55 116.75 1r22 h SER 53 Ca 0.44 -0.08 -0.06 0.00 -0.47 0.00 0.00 61.79 61.62 1r22 h SER 53 Cb 0.80 -0.15 0.00 0.00 -0.31 0.00 0.00 62.40 62.74 1r22 h SER 53 CO -0.19 0.57 -0.24 -0.07 -0.87 0.00 0.00 176.83 176.03 1r22 h LEU 54 N 0.64 0.22 -1.72 5.97 3.38 -1.09 -3.21 115.31 119.50 1r22 h LEU 54 Ca 0.15 -0.75 0.00 0.00 0.09 0.00 0.00 57.88 57.37 1r22 h LEU 54 Cb 0.20 -0.07 0.00 0.00 0.09 0.00 0.00 40.66 40.88 1r22 h LEU 54 CO -0.01 0.95 0.00 -0.07 0.09 0.00 0.00 178.44 179.40 1r22 h LEU 55 N -0.48 0.00 -1.43 1.67 3.38 -1.22 -1.59 115.31 115.64 1r22 h LEU 55 Ca -0.03 0.00 -0.06 0.00 0.09 0.00 0.00 57.88 57.88 1r22 h LEU 55 Cb 0.98 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.72 1r22 h LEU 55 CO 0.05 0.00 -0.29 0.00 0.09 0.00 0.00 178.44 178.29 1r22 h ALA 56 N 2.06 1.48 -3.42 1.53 0.00 -1.26 -3.29 119.26 116.37 1r22 h ALA 56 Ca 0.00 -0.26 -0.65 0.00 0.00 0.00 0.00 54.91 54.00 1r22 h ALA 56 Cb 0.21 -0.05 -0.41 0.00 0.00 0.00 0.00 17.79 17.55 1r22 h ALA 56 CO 0.00 0.36 -0.63 1.03 0.00 0.00 0.00 179.25 180.00 1r22 s ARG 57 N -4.34 1.93 0.00 0.00 0.52 -0.60 -5.03 118.95 111.43 1r22 s ARG 57 Ca -0.03 -2.50 0.00 0.00 -0.52 0.00 0.00 55.73 52.68 1r22 s ARG 57 Cb 0.15 -3.32 0.00 0.00 0.52 0.00 0.00 34.95 32.30 1r22 s ARG 57 CO 0.70 -1.09 0.00 0.45 0.02 0.00 0.00 175.30 175.39 1r22 n SER 58 N 3.31 -0.43 -4.72 0.23 2.88 -1.24 -4.90 113.62 108.75 1r22 n SER 58 Ca 0.05 0.00 -0.42 0.00 -1.33 0.00 0.00 58.87 57.17 1r22 n SER 58 Cb 0.34 0.30 -0.03 0.00 -0.75 0.00 0.00 64.21 64.07 1r22 n SER 58 CO 0.00 0.00 0.00 -1.83 -1.23 0.00 0.00 175.04 171.98 1r22 s GLU 59 N -5.05 4.40 0.11 -1.46 -1.05 -1.26 -4.11 118.70 110.28 1r22 s GLU 59 Ca 0.00 1.90 0.02 0.00 -0.15 0.00 0.00 54.97 56.74 1r22 s GLU 59 Cb 0.00 -3.30 -0.04 0.00 -0.44 0.00 0.00 34.13 30.35 1r22 s GLU 59 CO 0.00 -0.31 -0.07 -0.51 0.95 0.00 0.00 175.26 175.32 1r22 s LEU 60 N 0.93 2.50 0.62 1.83 1.43 -0.66 -4.89 118.68 120.44 1r22 s LEU 60 Ca 0.60 -1.01 -0.08 0.00 -1.03 0.00 0.00 54.13 52.61 1r22 s LEU 60 Cb -0.33 -0.13 0.00 0.00 0.03 0.00 0.00 46.19 45.76 1r22 s LEU 60 CO 0.30 -0.44 0.96 -0.55 0.23 0.00 0.00 176.35 176.86 1r22 s SER 61 N -3.08 5.67 0.38 2.29 0.15 -1.26 0.21 113.70 118.07 1r22 s SER 61 Ca 0.13 0.93 0.07 0.00 0.70 0.00 0.00 55.95 57.79 1r22 s SER 61 Cb 0.05 -1.90 0.81 0.00 -1.71 0.00 0.00 66.02 63.27 1r22 s SER 61 CO -0.03 -1.09 1.99 0.58 1.20 0.00 0.00 173.24 175.89 1r22 h VAL 62 N -0.30 1.03 -0.13 4.45 2.07 -1.98 0.12 116.25 121.50 1r22 h VAL 62 Ca -0.45 -0.23 -0.05 0.00 0.82 0.00 0.00 66.70 66.80 1r22 h VAL 62 Cb 1.24 0.31 -0.00 0.00 -1.52 0.00 0.00 31.29 31.32 1r22 h VAL 62 CO 0.62 0.12 -0.09 1.23 0.02 0.00 0.00 177.57 179.46 1r22 h GLY 63 N 0.66 0.32 0.98 2.17 0.00 -1.94 0.53 103.07 105.80 1r22 h GLY 63 Ca 0.26 -0.31 -0.00 0.00 0.00 0.00 0.00 47.33 47.28 1r22 h GLY 63 CO -0.08 0.28 0.23 -0.55 0.00 0.00 0.00 176.54 176.42 1r22 h ASP 64 N -0.07 0.49 -0.36 0.19 3.32 -1.86 -1.81 116.42 116.32 1r22 h ASP 64 Ca 0.03 -0.07 0.04 0.00 0.02 0.00 0.00 57.03 57.04 1r22 h ASP 64 Cb 0.59 -0.12 -0.04 0.00 0.22 0.00 0.00 39.33 39.98 1r22 h ASP 64 CO 0.03 0.42 0.14 -0.07 -1.72 0.00 0.00 179.24 178.03 1r22 h LEU 65 N 0.52 0.18 -0.44 1.55 3.38 -0.64 -2.05 115.31 117.81 1r22 h LEU 65 Ca 0.14 0.03 -0.08 0.00 0.09 0.00 0.00 57.88 58.06 1r22 h LEU 65 Cb 0.03 0.01 -0.01 0.00 0.09 0.00 0.00 40.66 40.77 1r22 h LEU 65 CO -0.02 0.14 -0.04 0.00 0.09 0.00 0.00 178.44 178.61 1r22 h ALA 66 N 1.21 0.59 -0.07 1.53 0.00 -0.61 -2.46 119.26 119.46 1r22 h ALA 66 Ca 0.16 -0.29 0.03 0.00 0.00 0.00 0.00 54.91 54.81 1r22 h ALA 66 Cb 0.11 -0.16 -0.04 0.00 0.00 0.00 0.00 17.79 17.71 1r22 h ALA 66 CO -0.15 0.42 -0.15 0.37 0.00 0.00 0.00 179.25 179.74 1r22 h GLN 67 N 0.63 -0.21 -0.12 0.00 4.15 -1.25 0.13 115.11 118.44 1r22 h GLN 67 Ca 0.12 0.01 -0.02 0.00 0.77 0.00 0.00 58.65 59.54 1r22 h GLN 67 Cb 0.55 0.05 -0.01 0.00 0.21 0.00 0.00 27.48 28.28 1r22 h GLN 67 CO 0.03 -0.14 0.00 0.00 -1.93 0.00 0.00 178.83 176.79 1r22 h ALA 68 N 0.78 1.79 0.00 3.38 0.00 -1.25 -2.98 119.26 120.98 1r22 h ALA 68 Ca 0.07 -0.07 -0.23 0.00 0.00 0.00 0.00 54.91 54.67 1r22 h ALA 68 Cb 0.32 -0.06 -0.04 0.00 0.00 0.00 0.00 17.79 18.01 1r22 h ALA 68 CO -0.20 0.17 -1.77 -0.89 0.00 0.00 0.00 179.25 176.56 1r22 n ILE 69 N -4.44 1.25 -1.49 0.00 2.08 -0.94 -5.01 119.36 110.82 1r22 n ILE 69 Ca -0.01 -0.74 0.00 0.00 0.56 0.00 0.00 62.75 62.56 1r22 n ILE 69 Cb 0.14 -0.70 0.00 0.00 -0.75 0.00 0.00 39.64 38.34 1r22 n ILE 69 CO 0.00 0.00 0.00 0.61 0.56 0.00 0.00 176.55 177.72 1r22 n GLY 70 N 1.51 0.98 3.34 7.39 0.00 0.42 -5.09 105.19 113.73 1r22 n GLY 70 Ca -0.17 -0.42 -0.21 0.00 0.00 0.00 0.00 46.02 45.23 1r22 n GLY 70 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 1r22 s VAL 71 N -2.57 0.14 0.14 1.61 -7.23 -0.96 -5.05 120.40 106.49 1r22 s VAL 71 Ca 0.00 -2.00 0.17 0.00 -1.81 0.00 0.00 61.98 58.34 1r22 s VAL 71 Cb 0.00 -2.45 0.10 0.00 0.56 0.00 0.00 36.38 34.59 1r22 s VAL 71 CO 0.00 0.00 1.67 0.77 -0.31 0.00 0.00 175.10 177.23 1r22 h SER 72 N 2.05 0.00 0.00 4.85 4.64 -1.95 -3.41 113.55 119.73 1r22 h SER 72 Ca -0.28 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.04 1r22 h SER 72 Cb 1.24 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.33 1r22 h SER 72 CO 0.42 0.44 0.00 1.21 -0.87 0.00 0.00 176.83 178.02 1r22 n GLU 73 N -3.52 0.00 0.04 4.77 2.13 -1.26 -4.60 120.64 118.19 1r22 n GLU 73 Ca -0.00 0.00 -0.02 0.00 0.66 0.00 0.00 57.16 57.80 1r22 n GLU 73 Cb 0.56 0.00 0.25 0.00 0.27 0.00 0.00 31.44 32.52 1r22 n GLU 73 CO 0.00 0.00 0.00 1.03 -0.41 0.00 0.00 177.13 177.75 1r22 h SER 74 N 0.00 0.42 -0.31 4.31 0.87 -1.96 -1.09 113.55 115.79 1r22 h SER 74 Ca 0.00 -0.12 -0.09 0.00 -1.23 0.00 0.00 61.79 60.35 1r22 h SER 74 Cb 0.00 -0.11 -0.02 0.00 -0.44 0.00 0.00 62.40 61.83 1r22 h SER 74 CO 0.00 0.63 -0.10 0.00 -0.53 0.00 0.00 176.83 176.84 1r22 h ALA 75 N 1.41 1.06 0.06 6.23 0.00 -1.93 -1.92 119.26 124.17 1r22 h ALA 75 Ca 0.06 -0.30 -0.00 0.00 0.00 0.00 0.00 54.91 54.67 1r22 h ALA 75 Cb 0.57 -0.17 0.00 0.00 0.00 0.00 0.00 17.79 18.19 1r22 h ALA 75 CO 0.04 0.58 -0.03 0.28 0.00 0.00 0.00 179.25 180.12 1r22 h VAL 76 N 0.66 1.24 -0.77 0.00 2.07 -1.77 -2.74 116.25 114.95 1r22 h VAL 76 Ca 0.12 -1.19 0.12 0.00 0.82 0.00 0.00 66.70 66.57 1r22 h VAL 76 Cb 0.55 1.99 -0.08 0.00 -1.52 0.00 0.00 31.29 32.23 1r22 h VAL 76 CO 0.03 0.29 0.37 -1.28 0.02 0.00 0.00 177.57 177.00 1r22 h SER 77 N -0.64 0.45 -0.17 0.57 0.87 -1.26 0.47 113.55 113.85 1r22 h SER 77 Ca -0.01 0.08 -0.02 0.00 -1.23 0.00 0.00 61.79 60.61 1r22 h SER 77 Cb 0.54 0.01 -0.01 0.00 -0.44 0.00 0.00 62.40 62.50 1r22 h SER 77 CO 0.01 0.22 0.04 -0.74 -0.53 0.00 0.00 176.83 175.84 1r22 h HIS 78 N 0.59 0.29 -0.57 2.24 6.17 -1.34 -2.99 115.15 119.54 1r22 h HIS 78 Ca 0.40 -0.04 0.03 0.00 0.71 0.00 0.00 60.37 61.47 1r22 h HIS 78 Cb 0.50 -0.08 -0.03 0.00 2.52 0.00 0.00 27.41 30.32 1r22 h HIS 78 CO -0.11 0.42 0.38 1.96 0.71 0.00 0.00 177.93 181.28 1r22 h GLN 79 N 0.08 0.67 0.00 5.26 4.20 -1.13 -2.91 115.11 121.28 1r22 h GLN 79 Ca 0.05 -0.04 0.00 0.00 0.06 0.00 0.00 58.65 58.72 1r22 h GLN 79 Cb 0.27 -0.15 0.00 0.00 0.30 0.00 0.00 27.48 27.90 1r22 h GLN 79 CO 0.00 0.44 0.00 -0.07 -0.67 0.00 0.00 178.83 178.54 1r22 h LEU 80 N 0.69 0.00 -0.24 1.46 4.07 -0.85 -3.27 115.31 117.18 1r22 h LEU 80 Ca 0.23 0.00 -0.01 0.00 0.08 0.00 0.00 57.88 58.17 1r22 h LEU 80 Cb 0.05 0.00 -0.01 0.00 1.08 0.00 0.00 40.66 41.78 1r22 h LEU 80 CO -0.06 0.00 0.10 0.03 -1.08 0.00 0.00 178.44 177.43 1r22 h ARG 81 N 0.00 0.36 0.00 1.13 3.08 -1.37 0.70 114.38 118.28 1r22 h ARG 81 Ca 0.00 -0.06 -0.04 0.00 0.07 0.00 0.00 59.98 59.94 1r22 h ARG 81 Cb 0.57 -0.06 -0.01 0.00 0.08 0.00 0.00 29.97 30.55 1r22 h ARG 81 CO 0.00 0.40 -0.30 0.66 -1.07 0.00 0.00 179.97 179.66 1r22 h SER 82 N 0.24 0.00 0.19 7.04 4.64 -1.76 -0.51 113.55 123.38 1r22 h SER 82 Ca 0.08 0.00 -0.08 0.00 -0.47 0.00 0.00 61.79 61.32 1r22 h SER 82 Cb 0.18 0.00 -0.01 0.00 -0.31 0.00 0.00 62.40 62.25 1r22 h SER 82 CO -0.01 0.19 -0.31 -0.07 -0.87 0.00 0.00 176.83 175.76 1r22 h LEU 83 N 0.00 0.19 0.14 5.97 3.38 -1.50 -2.16 115.31 121.33 1r22 h LEU 83 Ca -0.01 -0.06 -0.01 0.00 0.09 0.00 0.00 57.88 57.89 1r22 h LEU 83 Cb 1.15 -0.05 0.00 0.00 0.09 0.00 0.00 40.66 41.85 1r22 h LEU 83 CO 0.02 0.50 -0.07 0.03 0.09 0.00 0.00 178.44 179.02 1r22 h ARG 84 N 0.17 -0.19 -0.91 1.13 3.08 -0.57 0.21 114.38 117.31 1r22 h ARG 84 Ca 0.02 0.01 0.13 0.00 0.07 0.00 0.00 59.98 60.22 1r22 h ARG 84 Cb 0.64 0.04 -0.09 0.00 0.08 0.00 0.00 29.97 30.64 1r22 h ARG 84 CO 0.05 0.23 0.53 -0.97 -1.07 0.00 0.00 179.97 178.74 1r22 h ASN 85 N -0.91 0.72 -0.40 7.04 -0.00 -1.09 -0.17 115.58 120.77 1r22 h ASN 85 Ca -0.02 0.07 0.00 0.00 -0.00 0.00 0.00 56.30 56.35 1r22 h ASN 85 Cb 0.51 -0.06 0.00 0.00 -0.00 0.00 0.00 38.32 38.76 1r22 h ASN 85 CO 0.03 0.35 0.00 0.18 -0.00 0.00 0.00 177.43 177.99 1r22 n LEU 86 N -4.75 2.13 -3.28 0.34 7.99 -0.82 -4.94 117.00 113.68 1r22 n LEU 86 Ca 0.18 -1.06 -0.23 0.00 -0.01 0.00 0.00 56.01 54.88 1r22 n LEU 86 Cb 0.39 -0.27 0.05 0.00 -0.11 0.00 0.00 43.42 43.49 1r22 n LEU 86 CO 0.24 0.53 0.09 0.54 -1.51 0.00 0.00 177.39 177.29 1r22 n ARG 87 N 0.66 -6.05 0.12 3.23 1.74 -0.08 -4.88 116.66 111.40 1r22 n ARG 87 Ca 0.13 0.86 -0.03 0.00 -0.77 0.00 0.00 57.85 58.04 1r22 n ARG 87 Cb 0.34 -5.80 0.13 0.00 -1.02 0.00 0.00 32.46 26.11 1r22 n ARG 87 CO 0.00 0.00 0.00 -0.07 -1.52 0.00 0.00 177.63 176.04 1r22 h LEU 88 N -1.90 0.09 -8.31 0.55 4.07 -1.20 -3.43 115.31 105.18 1r22 h LEU 88 Ca -0.55 -0.06 -0.30 0.00 0.08 0.00 0.00 57.88 57.06 1r22 h LEU 88 Cb 1.37 -0.03 -0.20 0.00 1.08 0.00 0.00 40.66 42.88 1r22 h LEU 88 CO 0.57 0.71 -0.74 0.68 -1.08 0.00 0.00 178.44 178.59 1r22 s VAL 89 N -3.58 0.74 0.45 1.22 -7.23 -1.06 -1.87 120.40 109.06 1r22 s VAL 89 Ca -0.02 -1.36 0.03 0.00 -1.81 0.00 0.00 61.98 58.82 1r22 s VAL 89 Cb 0.12 -1.00 -0.02 0.00 0.56 0.00 0.00 36.38 36.04 1r22 s VAL 89 CO 0.78 -0.47 0.07 -0.94 -0.31 0.00 0.00 175.10 174.23 1r22 s SER 90 N -2.00 3.43 0.00 4.85 1.04 -0.51 -4.56 113.70 115.95 1r22 s SER 90 Ca -0.02 -1.66 -0.06 0.00 0.48 0.00 0.00 55.95 54.69 1r22 s SER 90 Cb -0.06 0.49 -0.00 0.00 0.10 0.00 0.00 66.02 66.54 1r22 s SER 90 CO -0.00 -0.88 0.11 -0.72 0.98 0.00 0.00 173.24 172.73 1r22 s TYR 91 N -3.05 0.06 0.10 5.02 1.13 -1.26 -0.63 117.35 118.73 1r22 s TYR 91 Ca 0.16 -0.16 0.07 0.00 -1.41 0.00 0.00 57.07 55.73 1r22 s TYR 91 Cb 0.02 -0.06 -0.04 0.00 -1.10 0.00 0.00 41.96 40.78 1r22 s TYR 91 CO 0.09 -0.25 -0.12 -0.98 -2.51 0.00 0.00 175.55 171.78 1r22 s ARG 92 N -1.29 2.06 -0.12 -3.49 1.70 0.95 -4.96 118.95 113.81 1r22 s ARG 92 Ca -0.14 -1.05 -0.14 0.00 -0.47 0.00 0.00 55.73 53.93 1r22 s ARG 92 Cb -0.08 -2.27 -0.05 0.00 -0.57 0.00 0.00 34.95 31.99 1r22 s ARG 92 CO 0.01 0.50 0.34 -1.59 -1.08 0.00 0.00 175.30 173.48 1r22 s LYS 93 N -2.16 4.14 -0.29 3.89 -2.85 -1.26 -0.28 119.74 120.93 1r22 s LYS 93 Ca 0.20 0.20 0.01 0.00 -1.00 0.00 0.00 55.97 55.39 1r22 s LYS 93 Cb -0.11 -3.37 0.09 0.00 -2.06 0.00 0.00 37.83 32.38 1r22 s LYS 93 CO 0.13 0.36 0.04 -1.14 0.10 0.00 0.00 175.35 174.84 1r22 s GLN 94 N 0.06 1.17 5.20 1.78 0.74 -0.26 -5.00 119.66 123.34 1r22 s GLN 94 Ca 0.19 -1.23 0.00 0.00 0.05 0.00 0.00 55.36 54.38 1r22 s GLN 94 Cb -0.14 -2.49 0.00 0.00 1.10 0.00 0.00 33.01 31.48 1r22 s GLN 94 CO 0.07 -0.85 0.00 0.41 -0.55 0.00 0.00 175.29 174.37 1r22 n GLY 95 N 4.65 2.52 0.39 2.59 0.00 -1.26 -1.10 105.19 112.97 1r22 n GLY 95 Ca -0.04 0.34 0.12 0.00 0.00 0.00 0.00 46.02 46.45 1r22 n GLY 95 CO 0.00 0.00 0.00 -0.96 0.00 0.00 0.00 173.32 172.36 1r22 n ARG 96 N 6.28 1.11 -3.29 1.61 1.85 -1.26 -4.91 116.66 118.06 1r22 n ARG 96 Ca 0.00 -0.78 -0.38 0.00 -1.00 0.00 0.00 57.85 55.69 1r22 n ARG 96 Cb 0.00 -1.48 -0.06 0.00 -1.05 0.00 0.00 32.46 29.87 1r22 n ARG 96 CO 0.00 0.00 0.00 -1.01 -0.01 0.00 0.00 177.63 176.61 1r22 s HIS 97 N -2.43 3.79 -0.22 2.89 3.76 -0.26 -5.08 115.29 117.74 1r22 s HIS 97 Ca 0.24 1.25 -0.03 0.00 -0.15 0.00 0.00 55.06 56.37 1r22 s HIS 97 Cb 0.19 -2.48 0.00 0.00 1.11 0.00 0.00 32.58 31.40 1r22 s HIS 97 CO 0.51 0.58 -0.06 0.08 -0.85 0.00 0.00 174.74 175.00 1r22 s VAL 98 N -1.14 3.17 -0.15 -0.90 1.01 -1.26 -1.10 120.40 120.03 1r22 s VAL 98 Ca 0.29 -0.62 -0.02 0.00 0.00 0.00 0.00 61.98 61.64 1r22 s VAL 98 Cb -0.19 -2.46 -0.02 0.00 0.00 0.00 0.00 36.38 33.71 1r22 s VAL 98 CO 0.19 0.40 -0.08 -0.31 0.00 0.00 0.00 175.10 175.29 1r22 s TYR 99 N 1.44 2.91 0.10 5.22 2.02 0.62 -4.07 117.35 125.58 1r22 s TYR 99 Ca 0.05 -0.54 -0.02 0.00 -0.37 0.00 0.00 57.07 56.19 1r22 s TYR 99 Cb -0.14 -1.92 -0.05 0.00 -0.40 0.00 0.00 41.96 39.45 1r22 s TYR 99 CO -0.04 -0.18 0.28 0.71 -1.57 0.00 0.00 175.55 174.75 1r22 s TYR 100 N 0.47 3.50 0.05 2.71 2.02 0.13 -0.03 117.35 126.19 1r22 s TYR 100 Ca -0.07 0.37 -0.02 0.00 -0.37 0.00 0.00 57.07 56.99 1r22 s TYR 100 Cb -0.15 -1.86 -0.03 0.00 -0.40 0.00 0.00 41.96 39.52 1r22 s TYR 100 CO 0.04 0.52 0.00 -0.65 -1.57 0.00 0.00 175.55 173.89 1r22 s GLN 101 N -2.60 0.59 0.16 -0.62 -0.21 0.20 -1.66 119.66 115.52 1r22 s GLN 101 Ca 0.37 -1.07 -0.34 0.00 0.02 0.00 0.00 55.36 54.34 1r22 s GLN 101 Cb -0.13 0.21 -0.15 0.00 1.00 0.00 0.00 33.01 33.94 1r22 s GLN 101 CO 0.27 -0.12 1.36 1.28 -2.12 0.00 0.00 175.29 175.96 1r22 n LEU 102 N 0.35 2.23 -0.03 2.90 4.77 -1.26 -1.42 117.00 124.54 1r22 n LEU 102 Ca -0.16 1.12 -0.08 0.00 -0.03 0.00 0.00 56.01 56.86 1r22 n LEU 102 Cb 0.60 -1.30 -0.02 0.00 -2.33 0.00 0.00 43.42 40.37 1r22 n LEU 102 CO 0.26 -0.83 0.73 -0.61 -1.33 0.00 0.00 177.39 175.61 1r22 h GLN 103 N 4.48 -0.19 0.00 3.23 5.75 -1.65 -3.42 115.11 123.31 1r22 h GLN 103 Ca -0.45 0.01 0.03 0.00 -0.15 0.00 0.00 58.65 58.09 1r22 h GLN 103 Cb 1.31 0.04 -0.00 0.00 1.07 0.00 0.00 27.48 29.90 1r22 h GLN 103 CO 0.78 -0.13 0.21 -0.40 -2.65 0.00 0.00 178.83 176.64 1r22 n ASP 104 N -5.34 -0.99 0.21 -0.69 5.68 -1.26 -4.81 116.55 109.35 1r22 n ASP 104 Ca -0.01 -1.61 0.12 0.00 -0.50 0.00 0.00 54.79 52.78 1r22 n ASP 104 Cb 0.25 1.62 0.69 0.00 -1.14 0.00 0.00 41.12 42.55 1r22 n ASP 104 CO 0.00 0.00 0.00 1.12 -1.33 0.00 0.00 177.20 176.99 1r22 h HIS 105 N 1.48 0.00 -0.84 2.11 2.07 -2.00 0.49 115.15 118.47 1r22 h HIS 105 Ca -0.15 0.00 0.06 0.00 -2.85 0.00 0.00 60.37 57.43 1r22 h HIS 105 Cb 0.59 0.00 -0.06 0.00 2.57 0.00 0.00 27.41 30.51 1r22 h HIS 105 CO 0.00 0.00 0.51 0.45 -3.07 0.00 0.00 177.93 175.82 1r22 h HIS 106 N 0.00 0.95 -0.31 6.12 3.86 -1.99 -1.15 115.15 122.63 1r22 h HIS 106 Ca 0.06 0.03 -0.11 0.00 -1.16 0.00 0.00 60.37 59.19 1r22 h HIS 106 Cb 0.24 -0.30 -0.01 0.00 1.06 0.00 0.00 27.41 28.39 1r22 h HIS 106 CO 0.00 0.47 -0.25 0.82 0.86 0.00 0.00 177.93 179.84 1r22 h ILE 107 N 0.93 1.27 -0.15 2.45 1.08 -1.27 -1.08 117.51 120.75 1r22 h ILE 107 Ca 0.37 -1.32 -0.02 0.00 -0.39 0.00 0.00 64.86 63.50 1r22 h ILE 107 Cb 0.18 1.30 -0.01 0.00 -3.07 0.00 0.00 36.82 35.22 1r22 h ILE 107 CO -0.18 0.43 0.00 0.58 -0.69 0.00 0.00 178.15 178.29 1r22 h VAL 108 N 0.53 1.25 0.23 1.67 2.07 -1.28 -1.67 116.25 119.06 1r22 h VAL 108 Ca 0.08 -0.81 -0.01 0.00 0.82 0.00 0.00 66.70 66.77 1r22 h VAL 108 Cb 0.71 1.50 0.00 0.00 -1.52 0.00 0.00 31.29 31.98 1r22 h VAL 108 CO 0.05 0.24 -0.11 0.00 0.02 0.00 0.00 177.57 177.77 1r22 h ALA 109 N 0.77 -0.31 -0.91 1.67 0.00 -1.03 -1.75 119.26 117.69 1r22 h ALA 109 Ca 0.04 -0.17 0.14 0.00 0.00 0.00 0.00 54.91 54.92 1r22 h ALA 109 Cb 0.36 0.12 -0.15 0.00 0.00 0.00 0.00 17.79 18.12 1r22 h ALA 109 CO 0.01 -0.52 -0.35 -0.11 0.00 0.00 0.00 179.25 178.28 1r22 n LEU 110 N -5.09 -0.58 -0.04 0.00 0.00 -0.43 -0.69 117.00 110.17 1r22 n LEU 110 Ca -0.09 1.59 -0.12 0.00 0.00 0.00 0.00 56.01 57.39 1r22 n LEU 110 Cb 0.24 -0.37 -0.06 0.00 0.00 0.00 0.00 43.42 43.23 1r22 n LEU 110 CO 0.32 -1.43 0.77 0.22 0.00 0.00 0.00 177.39 177.26 1r22 h TYR 111 N 0.00 0.26 -0.16 1.96 3.20 -1.16 -2.56 116.97 118.51 1r22 h TYR 111 Ca 0.32 -0.04 -0.07 0.00 3.14 0.00 0.00 58.73 62.08 1r22 h TYR 111 Cb 0.55 -0.07 -0.00 0.00 1.54 0.00 0.00 36.73 38.75 1r22 h TYR 111 CO -0.80 0.43 -0.17 0.37 -1.64 0.00 0.00 178.16 176.36 1r22 h GLN 112 N 0.01 0.40 -0.76 1.82 5.75 -0.81 -1.11 115.11 120.41 1r22 h GLN 112 Ca 0.04 -0.22 -0.02 0.00 -0.15 0.00 0.00 58.65 58.31 1r22 h GLN 112 Cb 0.32 0.01 -0.04 0.00 1.07 0.00 0.00 27.48 28.84 1r22 h GLN 112 CO 0.00 0.78 0.40 -0.91 -2.65 0.00 0.00 178.83 176.46 1r22 h ASN 113 N 0.04 0.95 0.07 -0.69 2.35 -0.99 -0.13 115.58 117.19 1r22 h ASN 113 Ca 0.02 -0.09 -0.21 0.00 -0.55 0.00 0.00 56.30 55.48 1r22 h ASN 113 Cb 0.71 -0.24 0.00 0.00 0.05 0.00 0.00 38.32 38.84 1r22 h ASN 113 CO 0.04 0.78 -0.78 0.00 -1.65 0.00 0.00 177.43 175.81 1r22 h ALA 114 N 1.38 0.43 -0.23 -0.83 0.00 -1.37 -1.74 119.26 116.90 1r22 h ALA 114 Ca 0.27 -0.62 -0.03 0.00 0.00 0.00 0.00 54.91 54.53 1r22 h ALA 114 Cb 0.05 -0.03 -0.01 0.00 0.00 0.00 0.00 17.79 17.80 1r22 h ALA 114 CO -0.04 0.73 0.01 1.25 0.00 0.00 0.00 179.25 181.20 1r22 h LEU 115 N 0.40 0.39 -0.54 0.00 5.85 -0.91 -2.00 115.31 118.50 1r22 h LEU 115 Ca -0.05 -0.30 -0.03 0.00 0.84 0.00 0.00 57.88 58.34 1r22 h LEU 115 Cb 1.39 -0.10 -0.02 0.00 0.37 0.00 0.00 40.66 42.29 1r22 h LEU 115 CO 0.15 0.59 0.22 0.44 -0.34 0.00 0.00 178.44 179.49 1r22 h ASP 116 N 0.17 0.75 -0.04 1.25 3.32 -0.96 -1.43 116.42 119.48 1r22 h ASP 116 Ca 0.07 -0.17 -0.03 0.00 0.02 0.00 0.00 57.03 56.92 1r22 h ASP 116 Cb 0.38 -0.19 -0.01 0.00 0.22 0.00 0.00 39.33 39.73 1r22 h ASP 116 CO 0.01 0.71 -0.05 -0.74 -1.72 0.00 0.00 179.24 177.46 1r22 h HIS 117 N 0.73 0.22 -0.28 4.55 2.76 -1.34 -1.74 115.15 120.06 1r22 h HIS 117 Ca 0.18 -0.01 -0.16 0.00 -2.20 0.00 0.00 60.37 58.18 1r22 h HIS 117 Cb 0.20 -0.07 -0.01 0.00 1.55 0.00 0.00 27.41 29.08 1r22 h HIS 117 CO 0.01 0.28 -0.45 1.25 -1.30 0.00 0.00 177.93 177.71 1r22 h LEU 118 N 0.22 0.78 -2.15 0.26 5.85 -0.53 -3.32 115.31 116.41 1r22 h LEU 118 Ca 0.05 -0.38 0.00 0.00 0.84 0.00 0.00 57.88 58.39 1r22 h LEU 118 Cb 0.23 -0.22 0.00 0.00 0.37 0.00 0.00 40.66 41.04 1r22 h LEU 118 CO 0.01 1.11 0.00 0.00 -0.34 0.00 0.00 178.44 179.22 1r22 n GLN 119 N -4.02 2.40 -2.36 1.25 6.02 -0.63 -5.00 117.38 115.05 1r22 n GLN 119 Ca -0.03 -2.12 -0.26 0.00 -0.01 0.00 0.00 57.00 54.58 1r22 n GLN 119 Cb 0.56 -1.50 0.14 0.00 1.02 0.00 0.00 30.24 30.47 1r22 n GLN 119 CO 0.00 0.00 0.00 -1.83 -1.01 0.00 0.00 177.06 174.22 1r22 s GLU 120 N -1.50 1.24 0.00 -1.09 -1.05 -0.71 -5.04 118.70 110.56 1r22 s GLU 120 Ca 0.38 -0.89 0.00 0.00 -0.15 0.00 0.00 54.97 54.31 1r22 s GLU 120 Cb 0.22 -2.15 0.00 0.00 -0.44 0.00 0.00 34.13 31.76 1r22 s GLU 120 CO 0.31 -1.84 0.00 -1.13 0.95 0.00 0.00 175.26 173.55 1r22 n SER 121 N -3.19 0.00 -0.76 0.83 3.41 -1.26 -5.07 113.62 107.57 1r22 n SER 121 Ca 0.16 0.00 0.10 0.00 -0.26 0.00 0.00 58.87 58.86 1r22 n SER 121 Cb 0.60 0.00 0.08 0.00 -0.26 0.00 0.00 64.21 64.63 1r22 n SER 121 CO 0.00 0.00 0.00 -1.14 -0.16 0.00 0.00 175.04 173.74