#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1r22 s GLN 26 N 0.00 3.27 0.59 3.23 -0.21 -1.26 -5.10 119.66 120.17 1r22 s GLN 26 Ca 0.00 -0.48 -0.16 0.00 0.02 0.00 0.00 55.36 54.74 1r22 s GLN 26 Cb 0.00 -2.82 -0.04 0.00 1.00 0.00 0.00 33.01 31.15 1r22 s GLN 26 CO 0.00 0.48 1.05 0.00 -2.12 0.00 0.00 175.29 174.70 1r22 s ALA 27 N -0.29 2.78 0.63 6.09 0.00 -1.26 -5.04 121.76 124.68 1r22 s ALA 27 Ca 0.05 0.35 -0.18 0.00 0.00 0.00 0.00 51.96 52.18 1r22 s ALA 27 Cb -0.12 -3.21 -0.03 0.00 0.00 0.00 0.00 23.12 19.76 1r22 s ALA 27 CO 0.02 -0.75 1.17 0.44 0.00 0.00 0.00 175.76 176.64 1r22 n ILE 28 N -2.02 4.43 -1.64 0.00 -5.35 -1.26 -4.91 119.36 108.61 1r22 n ILE 28 Ca 0.08 -0.50 -0.43 0.00 -0.27 0.00 0.00 62.75 61.63 1r22 n ILE 28 Cb 0.53 -1.37 -0.01 0.00 -1.74 0.00 0.00 39.64 37.05 1r22 n ILE 28 CO 0.00 0.00 0.00 0.00 -1.76 0.00 0.00 176.55 174.79 1r22 n ALA 29 N -1.80 0.47 -0.31 -1.28 0.00 -1.26 -4.75 120.51 111.57 1r22 n ALA 29 Ca 0.15 0.37 0.17 0.00 0.00 0.00 0.00 53.44 54.13 1r22 n ALA 29 Cb 0.48 -2.13 0.36 0.00 0.00 0.00 0.00 19.45 18.16 1r22 n ALA 29 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 177.50 176.15 1r22 h PRO 30 N 2.21 0.26 -0.67 0.00 0.11 -1.99 -0.87 132.00 131.06 1r22 h PRO 30 Ca -0.43 -0.02 -0.07 0.00 0.11 0.00 0.00 66.00 65.59 1r22 h PRO 30 Cb 1.31 -0.06 -0.03 0.00 0.11 0.00 0.00 31.00 32.34 1r22 h PRO 30 CO 0.61 0.17 0.12 1.05 -0.21 0.00 0.00 178.00 179.75 1r22 h GLU 31 N 0.27 1.09 -0.57 1.05 4.11 -1.99 -0.49 114.58 118.05 1r22 h GLU 31 Ca 0.62 -0.28 -0.03 0.00 0.07 0.00 0.00 59.36 59.74 1r22 h GLU 31 Cb 1.31 -0.13 -0.03 0.00 0.50 0.00 0.00 28.75 30.40 1r22 h GLU 31 CO -0.63 0.98 0.24 0.28 0.07 0.00 0.00 179.01 179.95 1r22 h VAL 32 N 1.02 1.22 -0.74 -1.06 2.07 -1.66 -2.42 116.25 114.68 1r22 h VAL 32 Ca 0.21 -0.68 -0.04 0.00 0.82 0.00 0.00 66.70 67.01 1r22 h VAL 32 Cb 0.41 0.60 -0.03 0.00 -1.52 0.00 0.00 31.29 30.75 1r22 h VAL 32 CO 0.01 0.27 0.33 0.00 0.02 0.00 0.00 177.57 178.19 1r22 h ALA 33 N 1.08 0.96 -0.22 1.67 0.00 -0.75 -0.86 119.26 121.14 1r22 h ALA 33 Ca 0.19 -0.17 -0.14 0.00 0.00 0.00 0.00 54.91 54.79 1r22 h ALA 33 Cb 0.19 -0.29 -0.01 0.00 0.00 0.00 0.00 17.79 17.68 1r22 h ALA 33 CO -0.02 0.56 -0.44 0.37 0.00 0.00 0.00 179.25 179.72 1r22 h GLN 34 N 1.06 0.55 -0.21 0.00 5.75 -1.03 0.51 115.11 121.74 1r22 h GLN 34 Ca 0.25 -0.30 -0.20 0.00 -0.15 0.00 0.00 58.65 58.25 1r22 h GLN 34 Cb 0.17 0.01 0.00 0.00 1.07 0.00 0.00 27.48 28.74 1r22 h GLN 34 CO -0.03 0.88 -0.66 0.77 -2.65 0.00 0.00 178.83 177.15 1r22 h SER 35 N 0.44 0.91 -0.52 -0.69 0.02 -1.22 -1.15 113.55 111.35 1r22 h SER 35 Ca 0.03 -0.54 -0.06 0.00 -0.84 0.00 0.00 61.79 60.37 1r22 h SER 35 Cb 0.95 -0.27 -0.02 0.00 0.14 0.00 0.00 62.40 63.20 1r22 h SER 35 CO 0.08 1.34 0.10 0.25 -1.14 0.00 0.00 176.83 177.46 1r22 h LEU 36 N 0.58 0.86 -0.39 5.07 5.85 -1.01 -1.75 115.31 124.52 1r22 h LEU 36 Ca -0.02 -0.18 0.04 0.00 0.84 0.00 0.00 57.88 58.56 1r22 h LEU 36 Cb 1.27 -0.23 -0.04 0.00 0.37 0.00 0.00 40.66 42.04 1r22 h LEU 36 CO 0.14 0.86 0.16 0.00 -0.34 0.00 0.00 178.44 179.26 1r22 h ALA 37 N 1.24 0.47 -0.00 1.25 0.00 -0.72 -1.25 119.26 120.26 1r22 h ALA 37 Ca 0.18 0.04 -0.03 0.00 0.00 0.00 0.00 54.91 55.10 1r22 h ALA 37 Cb 0.37 -0.01 -0.00 0.00 0.00 0.00 0.00 17.79 18.15 1r22 h ALA 37 CO 0.01 -0.22 -0.13 0.93 0.00 0.00 0.00 179.25 179.83 1r22 h GLU 38 N 0.33 0.00 0.01 0.00 5.08 -0.50 -1.14 114.58 118.36 1r22 h GLU 38 Ca 0.18 -0.00 -0.17 0.00 -1.00 0.00 0.00 59.36 58.37 1r22 h GLU 38 Cb 0.13 -0.00 0.01 0.00 0.50 0.00 0.00 28.75 29.40 1r22 h GLU 38 CO -0.16 0.13 -0.66 0.35 -1.00 0.00 0.00 179.01 177.67 1r22 h PHE 39 N 0.00 0.65 -0.80 4.33 3.57 -0.49 -3.02 116.94 121.18 1r22 h PHE 39 Ca -0.00 -0.36 0.01 0.00 3.53 0.00 0.00 57.97 61.15 1r22 h PHE 39 Cb 0.23 -0.07 -0.04 0.00 2.79 0.00 0.00 35.95 38.86 1r22 h PHE 39 CO 0.00 1.19 0.53 0.74 -2.23 0.00 0.00 178.31 178.54 1r22 h PHE 40 N -0.08 1.00 -0.71 0.41 0.04 -1.15 -3.09 116.94 113.36 1r22 h PHE 40 Ca -0.09 0.02 0.16 0.00 2.80 0.00 0.00 57.97 60.86 1r22 h PHE 40 Cb 1.38 -0.34 -0.13 0.00 2.20 0.00 0.00 35.95 39.07 1r22 h PHE 40 CO 0.15 0.63 -0.03 0.00 -0.60 0.00 0.00 178.31 178.45 1r22 h ALA 41 N 1.30 0.69 -0.46 2.45 0.00 -1.22 0.16 119.26 122.17 1r22 h ALA 41 Ca 0.30 0.24 0.00 0.00 0.00 0.00 0.00 54.91 55.44 1r22 h ALA 41 Cb -0.11 0.42 -0.02 0.00 0.00 0.00 0.00 17.79 18.07 1r22 h ALA 41 CO -0.07 -0.42 0.29 -0.24 0.00 0.00 0.00 179.25 178.81 1r22 h VAL 42 N 0.09 1.13 0.00 0.00 3.04 -1.45 -0.39 116.25 118.67 1r22 h VAL 42 Ca 0.38 -0.26 0.00 0.00 -1.01 0.00 0.00 66.70 65.80 1r22 h VAL 42 Cb 0.64 0.47 0.00 0.00 -2.01 0.00 0.00 31.29 30.39 1r22 h VAL 42 CO -0.65 0.13 0.00 -0.07 -1.01 0.00 0.00 177.57 175.97 1r22 h LEU 43 N 0.63 0.00 -3.99 3.16 3.38 -0.95 -3.34 115.31 114.20 1r22 h LEU 43 Ca 0.17 0.00 -0.26 0.00 0.09 0.00 0.00 57.88 57.88 1r22 h LEU 43 Cb -0.04 0.00 -0.09 0.00 0.09 0.00 0.00 40.66 40.61 1r22 h LEU 43 CO -0.03 0.00 -0.09 0.00 0.09 0.00 0.00 178.44 178.40 1r22 n ALA 44 N -1.88 6.05 -3.63 1.53 0.00 -0.16 -4.70 120.51 117.73 1r22 n ALA 44 Ca 0.01 -1.93 -0.16 0.00 0.00 0.00 0.00 53.44 51.37 1r22 n ALA 44 Cb 0.23 -2.06 -0.14 0.00 0.00 0.00 0.00 19.45 17.48 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 1.46 0.77 0.42 0.00 2.15 -1.26 -5.05 116.67 115.16 1r22 s ASP 45 Ca 0.55 0.29 0.09 0.00 0.43 0.00 0.00 52.55 53.92 1r22 s ASP 45 Cb 0.30 0.44 0.91 0.00 -0.30 0.00 0.00 42.92 44.26 1r22 s ASP 45 CO -0.06 -0.26 2.03 -0.65 -0.17 0.00 0.00 175.17 176.06 1r22 h PRO 46 N 8.33 0.34 -0.10 4.34 0.11 -1.95 -2.02 132.00 141.05 1r22 h PRO 46 Ca -0.14 -0.04 -0.04 0.00 0.11 0.00 0.00 66.00 65.89 1r22 h PRO 46 Cb 1.12 -0.07 -0.00 0.00 0.11 0.00 0.00 31.00 32.16 1r22 h PRO 46 CO 0.17 0.30 -0.11 -0.91 -0.21 0.00 0.00 178.00 177.24 1r22 h ASN 47 N 0.34 0.27 -0.69 -2.05 2.35 -1.96 -1.91 115.58 111.93 1r22 h ASN 47 Ca 0.09 -0.49 0.12 0.00 -0.55 0.00 0.00 56.30 55.46 1r22 h ASN 47 Cb 0.10 -0.08 -0.08 0.00 0.05 0.00 0.00 38.32 38.31 1r22 h ASN 47 CO -0.01 0.71 0.27 0.03 -1.65 0.00 0.00 177.43 176.78 1r22 h ARG 48 N -0.16 0.43 -0.05 0.81 3.08 -1.88 -1.66 114.38 114.94 1r22 h ARG 48 Ca 0.01 -0.03 -0.04 0.00 0.07 0.00 0.00 59.98 60.00 1r22 h ARG 48 Cb 0.64 -0.10 -0.01 0.00 0.08 0.00 0.00 29.97 30.58 1r22 h ARG 48 CO 0.03 0.28 -0.14 -0.07 -1.07 0.00 0.00 179.97 179.00 1r22 h LEU 49 N 0.44 0.08 -0.22 3.04 3.38 -1.12 -1.01 115.31 119.90 1r22 h LEU 49 Ca 0.36 -0.01 -0.03 0.00 0.09 0.00 0.00 57.88 58.29 1r22 h LEU 49 Cb 0.50 -0.02 -0.01 0.00 0.09 0.00 0.00 40.66 41.22 1r22 h LEU 49 CO -0.36 0.23 0.02 0.03 0.09 0.00 0.00 178.44 178.45 1r22 h ARG 50 N 0.08 0.37 -0.16 1.13 3.08 -0.50 -0.30 114.38 118.08 1r22 h ARG 50 Ca 0.02 -0.11 0.03 0.00 0.07 0.00 0.00 59.98 59.98 1r22 h ARG 50 Cb 0.31 -0.04 -0.02 0.00 0.08 0.00 0.00 29.97 30.29 1r22 h ARG 50 CO 0.02 0.54 -0.00 -0.07 -1.07 0.00 0.00 179.97 179.39 1r22 h LEU 51 N 0.15 -0.06 -1.70 3.04 3.38 -1.05 -2.27 115.31 116.80 1r22 h LEU 51 Ca 0.06 0.03 -0.02 0.00 0.09 0.00 0.00 57.88 58.05 1r22 h LEU 51 Cb 0.36 0.06 -0.01 0.00 0.09 0.00 0.00 40.66 41.16 1r22 h LEU 51 CO 0.01 -0.01 -0.04 -0.07 0.09 0.00 0.00 178.44 178.42 1r22 h LEU 52 N 0.05 0.13 -1.63 1.67 3.38 -1.11 -1.23 115.31 116.56 1r22 h LEU 52 Ca 0.07 -0.01 -0.02 0.00 0.09 0.00 0.00 57.88 58.01 1r22 h LEU 52 Cb 0.09 -0.03 -0.01 0.00 0.09 0.00 0.00 40.66 40.80 1r22 h LEU 52 CO -0.12 0.19 -0.01 0.77 0.09 0.00 0.00 178.44 179.36 1r22 h SER 53 N 0.14 0.19 0.16 -0.43 4.64 -0.45 -0.14 113.55 117.66 1r22 h SER 53 Ca 0.03 -0.02 -0.01 0.00 -0.47 0.00 0.00 61.79 61.32 1r22 h SER 53 Cb 0.17 -0.05 0.00 0.00 -0.31 0.00 0.00 62.40 62.21 1r22 h SER 53 CO 0.01 0.25 -0.08 -0.07 -0.87 0.00 0.00 176.83 176.07 1r22 h LEU 54 N 0.21 -0.18 -2.01 5.97 3.38 -1.08 -3.25 115.31 118.35 1r22 h LEU 54 Ca 0.05 -0.23 0.06 0.00 0.09 0.00 0.00 57.88 57.86 1r22 h LEU 54 Cb 0.17 0.05 -0.01 0.00 0.09 0.00 0.00 40.66 40.96 1r22 h LEU 54 CO 0.00 0.37 0.37 -0.07 0.09 0.00 0.00 178.44 179.21 1r22 h LEU 55 N -0.99 0.00 -1.79 1.67 3.38 -1.27 -0.87 115.31 115.44 1r22 h LEU 55 Ca -0.02 0.00 -0.03 0.00 0.09 0.00 0.00 57.88 57.92 1r22 h LEU 55 Cb 0.40 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 41.14 1r22 h LEU 55 CO 0.04 0.00 -0.15 0.00 0.09 0.00 0.00 178.44 178.41 1r22 h ALA 56 N 1.46 1.51 0.00 1.53 0.00 -1.04 -2.97 119.26 119.75 1r22 h ALA 56 Ca 0.11 -0.14 -0.18 0.00 0.00 0.00 0.00 54.91 54.70 1r22 h ALA 56 Cb 0.85 -0.02 -0.03 0.00 0.00 0.00 0.00 17.79 18.59 1r22 h ALA 56 CO -0.00 0.19 -1.72 2.89 0.00 0.00 0.00 179.25 180.60 1r22 n ARG 57 N -4.01 0.64 -3.60 0.00 1.85 -0.34 -5.03 116.66 106.18 1r22 n ARG 57 Ca -0.02 0.09 -0.04 0.00 -1.00 0.00 0.00 57.85 56.88 1r22 n ARG 57 Cb 0.24 -1.69 -0.02 0.00 -1.05 0.00 0.00 32.46 29.94 1r22 n ARG 57 CO 0.00 0.00 0.00 0.45 -0.01 0.00 0.00 177.63 178.07 1r22 s SER 58 N -5.47 -0.19 0.62 2.89 0.15 -1.12 -5.14 113.70 105.44 1r22 s SER 58 Ca -0.05 -0.08 -0.16 0.00 0.70 0.00 0.00 55.95 56.35 1r22 s SER 58 Cb 0.09 0.27 -0.02 0.00 -1.71 0.00 0.00 66.02 64.65 1r22 s SER 58 CO 0.83 -0.45 1.12 -1.83 1.20 0.00 0.00 173.24 174.11 1r22 s GLU 59 N -2.75 2.97 -0.02 5.44 -1.05 -1.26 -4.20 118.70 117.83 1r22 s GLU 59 Ca 0.09 1.48 -0.24 0.00 -0.15 0.00 0.00 54.97 56.15 1r22 s GLU 59 Cb 0.00 -1.97 0.05 0.00 -0.44 0.00 0.00 34.13 31.78 1r22 s GLU 59 CO -0.05 -1.13 0.53 -0.51 0.95 0.00 0.00 175.26 175.05 1r22 s LEU 60 N -4.51 -0.06 0.72 1.83 1.43 -0.39 -4.96 118.68 112.73 1r22 s LEU 60 Ca 0.69 0.41 -0.11 0.00 -1.03 0.00 0.00 54.13 54.09 1r22 s LEU 60 Cb -0.22 2.05 0.02 0.00 0.03 0.00 0.00 46.19 48.07 1r22 s LEU 60 CO 0.37 -0.58 1.07 -0.94 0.23 0.00 0.00 176.35 176.50 1r22 s SER 61 N -1.39 5.15 0.34 2.29 1.04 -1.26 -1.02 113.70 118.84 1r22 s SER 61 Ca -0.11 1.67 0.13 0.00 0.48 0.00 0.00 55.95 58.13 1r22 s SER 61 Cb -0.02 -2.50 1.08 0.00 0.10 0.00 0.00 66.02 64.68 1r22 s SER 61 CO 0.06 -1.60 1.62 0.58 0.98 0.00 0.00 173.24 174.88 1r22 h VAL 62 N -0.83 0.17 0.00 5.02 2.07 -1.91 -2.49 116.25 118.28 1r22 h VAL 62 Ca -0.44 -0.06 -0.10 0.00 0.82 0.00 0.00 66.70 66.93 1r22 h VAL 62 Cb 1.22 -0.01 -0.02 0.00 -1.52 0.00 0.00 31.29 30.96 1r22 h VAL 62 CO 0.55 0.03 -0.95 1.23 0.02 0.00 0.00 177.57 178.45 1r22 h GLY 63 N 0.16 0.00 1.90 2.17 0.00 -1.92 -3.17 103.07 102.21 1r22 h GLY 63 Ca 0.73 0.00 -0.09 0.00 0.00 0.00 0.00 47.33 47.97 1r22 h GLY 63 CO -0.71 0.00 -0.38 -0.55 0.00 0.00 0.00 176.54 174.90 1r22 h ASP 64 N 0.00 0.11 -0.00 0.19 3.32 -1.82 -2.47 116.42 115.75 1r22 h ASP 64 Ca -0.07 -0.04 -0.10 0.00 0.02 0.00 0.00 57.03 56.83 1r22 h ASP 64 Cb 1.35 -0.03 0.01 0.00 0.22 0.00 0.00 39.33 40.87 1r22 h ASP 64 CO 0.04 0.49 -0.41 -0.07 -1.72 0.00 0.00 179.24 177.57 1r22 h LEU 65 N 0.10 0.36 -1.00 1.55 3.38 -1.59 -2.39 115.31 115.72 1r22 h LEU 65 Ca 0.01 -0.77 0.09 0.00 0.09 0.00 0.00 57.88 57.30 1r22 h LEU 65 Cb 0.72 -0.11 -0.08 0.00 0.09 0.00 0.00 40.66 41.29 1r22 h LEU 65 CO 0.05 1.09 0.64 0.00 0.09 0.00 0.00 178.44 180.31 1r22 h ALA 66 N 0.28 1.45 0.00 1.53 0.00 -1.61 -0.47 119.26 120.44 1r22 h ALA 66 Ca -0.05 -0.00 -0.08 0.00 0.00 0.00 0.00 54.91 54.78 1r22 h ALA 66 Cb 1.15 -0.26 -0.01 0.00 0.00 0.00 0.00 17.79 18.67 1r22 h ALA 66 CO 0.08 0.34 -0.37 0.37 0.00 0.00 0.00 179.25 179.67 1r22 h GLN 67 N 1.09 0.00 0.08 0.00 4.15 -1.26 0.26 115.11 119.43 1r22 h GLN 67 Ca 0.46 0.00 -0.21 0.00 0.77 0.00 0.00 58.65 59.68 1r22 h GLN 67 Cb 0.32 0.00 0.02 0.00 0.21 0.00 0.00 27.48 28.03 1r22 h GLN 67 CO -0.22 0.37 -0.86 0.00 -1.93 0.00 0.00 178.83 176.20 1r22 h ALA 68 N 1.63 -0.00 -0.00 3.38 0.00 -1.09 -3.28 119.26 119.89 1r22 h ALA 68 Ca -0.00 -0.67 0.00 0.00 0.00 0.00 0.00 54.91 54.24 1r22 h ALA 68 Cb 0.96 0.08 0.00 0.00 0.00 0.00 0.00 17.79 18.83 1r22 h ALA 68 CO 0.05 0.45 -0.02 -0.89 0.00 0.00 0.00 179.25 178.84 1r22 n ILE 69 N -4.07 0.00 -3.85 0.00 2.08 -0.21 -4.93 119.36 108.38 1r22 n ILE 69 Ca -0.12 -0.01 -0.27 0.00 0.56 0.00 0.00 62.75 62.91 1r22 n ILE 69 Cb 0.81 -0.44 0.02 0.00 -0.75 0.00 0.00 39.64 39.29 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 1.33 -0.40 0.00 7.39 0.00 0.69 -5.01 105.19 109.19 1r22 n GLY 70 Ca 0.13 0.16 0.00 0.00 0.00 0.00 0.00 46.02 46.31 1r22 n GLY 70 CO 0.00 0.00 0.00 3.33 0.00 0.00 0.00 173.32 176.65 1r22 n VAL 71 N -4.50 0.00 -2.65 1.61 0.24 0.09 -5.00 118.33 108.11 1r22 n VAL 71 Ca -0.11 0.00 -0.23 0.00 -2.04 0.00 0.00 64.34 61.96 1r22 n VAL 71 Cb 0.59 0.00 0.10 0.00 -1.47 0.00 0.00 33.84 33.06 1r22 n VAL 71 CO 0.00 0.00 0.00 -0.94 -2.14 0.00 0.00 176.83 173.75 1r22 s SER 72 N 0.66 4.46 -0.11 -1.34 1.04 -1.26 -4.51 113.70 112.64 1r22 s SER 72 Ca 0.00 -0.43 -0.03 0.00 0.48 0.00 0.00 55.95 55.97 1r22 s SER 72 Cb 0.00 0.02 -0.02 0.00 0.10 0.00 0.00 66.02 66.13 1r22 s SER 72 CO 0.00 -1.78 0.00 -0.08 0.98 0.00 0.00 173.24 172.36 1r22 h GLU 73 N -0.42 0.00 0.00 4.02 4.57 -1.96 -2.81 114.58 117.97 1r22 h GLU 73 Ca -0.35 0.00 0.00 0.00 -1.18 0.00 0.00 59.36 57.83 1r22 h GLU 73 Cb 1.27 0.00 0.00 0.00 -0.16 0.00 0.00 28.75 29.86 1r22 h GLU 73 CO 0.40 0.05 0.01 0.45 -1.18 0.00 0.00 179.01 178.74 1r22 n SER 74 N -4.74 0.00 -0.05 1.04 2.88 -1.26 -1.58 113.62 109.90 1r22 n SER 74 Ca -0.02 0.29 -0.04 0.00 -1.33 0.00 0.00 58.87 57.77 1r22 n SER 74 Cb 0.07 -0.29 -0.09 0.00 -0.75 0.00 0.00 64.21 63.15 1r22 n SER 74 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1r22 n ALA 75 N -1.28 1.81 -0.19 -1.46 0.00 -1.25 -3.78 120.51 114.37 1r22 n ALA 75 Ca 0.00 -0.71 -0.10 0.00 0.00 0.00 0.00 53.44 52.63 1r22 n ALA 75 Cb 0.01 -0.06 0.01 0.00 0.00 0.00 0.00 19.45 19.41 1r22 n ALA 75 CO 0.00 0.00 0.00 -0.39 0.00 0.00 0.00 177.50 177.11 1r22 h VAL 76 N 0.00 1.27 0.00 0.00 -1.51 -1.19 -2.56 116.25 112.26 1r22 h VAL 76 Ca -0.27 -1.23 0.00 0.00 -1.23 0.00 0.00 66.70 63.96 1r22 h VAL 76 Cb 1.57 0.96 0.00 0.00 -2.13 0.00 0.00 31.29 31.68 1r22 h VAL 76 CO 0.01 0.44 0.00 -1.20 -1.23 0.00 0.00 177.57 175.59 1r22 n SER 77 N -4.18 0.00 -0.08 4.19 7.64 -0.62 -0.76 113.62 119.81 1r22 n SER 77 Ca 0.01 -1.02 -0.17 0.00 1.01 0.00 0.00 58.87 58.70 1r22 n SER 77 Cb 0.39 0.00 -0.13 0.00 -1.01 0.00 0.00 64.21 63.45 1r22 n SER 77 CO 0.00 0.00 0.00 1.57 -3.01 0.00 0.00 175.04 173.60 1r22 n HIS 78 N -0.79 0.39 0.10 1.43 -0.00 -0.98 -4.12 115.22 111.24 1r22 n HIS 78 Ca 0.10 0.09 -0.17 0.00 0.46 0.00 0.00 57.72 58.21 1r22 n HIS 78 Cb 0.05 -1.05 -0.14 0.00 -0.12 0.00 0.00 29.99 28.72 1r22 n HIS 78 CO 0.00 0.00 0.00 1.96 0.46 0.00 0.00 176.34 178.76 1r22 h GLN 79 N 0.02 0.28 0.28 1.57 4.20 -1.10 -2.58 115.11 117.78 1r22 h GLN 79 Ca -0.52 -0.49 -0.01 0.00 0.06 0.00 0.00 58.65 57.69 1r22 h GLN 79 Cb 1.99 0.18 0.00 0.00 0.30 0.00 0.00 27.48 29.95 1r22 h GLN 79 CO -0.02 1.22 -0.14 -0.07 -0.67 0.00 0.00 178.83 179.16 1r22 h LEU 80 N 0.08 -0.32 -0.53 1.46 4.07 -1.19 -0.15 115.31 118.73 1r22 h LEU 80 Ca -0.16 -0.21 0.00 0.00 0.08 0.00 0.00 57.88 57.59 1r22 h LEU 80 Cb 1.99 0.08 0.00 0.00 1.08 0.00 0.00 40.66 43.81 1r22 h LEU 80 CO 0.20 0.14 0.26 0.54 -1.08 0.00 0.00 178.44 178.50 1r22 n ARG 81 N -5.06 0.05 -0.08 1.13 1.74 -1.26 0.55 116.66 113.74 1r22 n ARG 81 Ca -0.08 0.46 -0.14 0.00 -0.77 0.00 0.00 57.85 57.32 1r22 n ARG 81 Cb 0.26 -1.94 -0.11 0.00 -1.02 0.00 0.00 32.46 29.66 1r22 n ARG 81 CO 0.00 0.00 0.00 1.03 -1.52 0.00 0.00 177.63 177.14 1r22 h SER 82 N 0.00 0.00 0.58 0.55 0.87 -0.95 -3.39 113.55 111.21 1r22 h SER 82 Ca 0.00 -0.71 0.00 0.00 -1.23 0.00 0.00 61.79 59.85 1r22 h SER 82 Cb 0.52 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 62.48 1r22 h SER 82 CO 0.00 1.07 0.00 -0.07 -0.53 0.00 0.00 176.83 177.30 1r22 h LEU 83 N -1.00 0.00 0.33 2.23 3.38 0.19 -2.57 115.31 117.87 1r22 h LEU 83 Ca -0.10 0.00 -0.02 0.00 0.09 0.00 0.00 57.88 57.86 1r22 h LEU 83 Cb 0.95 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.71 1r22 h LEU 83 CO -0.06 0.00 -0.16 0.08 0.09 0.00 0.00 178.44 178.39 1r22 h ARG 84 N 0.00 -0.43 0.00 1.13 0.11 -0.88 -1.98 114.38 112.33 1r22 h ARG 84 Ca 0.00 0.03 0.00 0.00 0.10 0.00 0.00 59.98 60.11 1r22 h ARG 84 Cb 0.29 0.10 0.00 0.00 1.11 0.00 0.00 29.97 31.47 1r22 h ARG 84 CO 0.00 -0.17 0.00 0.27 0.10 0.00 0.00 179.97 180.17 1r22 n ASN 85 N -5.07 0.51 0.12 0.08 0.23 -0.98 -0.61 115.26 109.54 1r22 n ASN 85 Ca -0.07 0.71 0.11 0.00 -0.53 0.00 0.00 54.58 54.81 1r22 n ASN 85 Cb 0.23 -0.79 0.03 0.00 -2.08 0.00 0.00 39.78 37.17 1r22 n ASN 85 CO 0.00 0.00 0.00 -0.07 -0.93 0.00 0.00 177.26 176.26 1r22 h LEU 86 N 0.00 0.00 0.00 -4.53 3.38 -1.46 -3.48 115.31 109.22 1r22 h LEU 86 Ca 0.00 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.97 1r22 h LEU 86 Cb 0.06 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.81 1r22 h LEU 86 CO 0.00 0.01 0.00 0.54 0.09 0.00 0.00 178.44 179.08 1r22 n ARG 87 N -2.75 0.00 -0.11 1.13 1.74 0.22 -4.96 116.66 111.93 1r22 n ARG 87 Ca 0.01 0.08 -0.17 0.00 -0.77 0.00 0.00 57.85 56.99 1r22 n ARG 87 Cb 0.55 -1.75 -0.13 0.00 -1.02 0.00 0.00 32.46 30.11 1r22 n ARG 87 CO 0.00 0.00 0.00 1.28 -1.52 0.00 0.00 177.63 177.39 1r22 n LEU 88 N 0.00 2.54 -4.33 0.55 4.77 -0.78 -4.73 117.00 115.01 1r22 n LEU 88 Ca 0.00 -0.07 -0.23 0.00 -0.03 0.00 0.00 56.01 55.69 1r22 n LEU 88 Cb 0.16 -0.75 -0.11 0.00 -2.33 0.00 0.00 43.42 40.38 1r22 n LEU 88 CO 0.00 0.87 -0.49 0.68 -1.33 0.00 0.00 177.39 177.11 1r22 s VAL 89 N -2.52 1.84 0.28 4.08 -7.23 -1.05 -1.63 120.40 114.16 1r22 s VAL 89 Ca -0.30 -1.85 0.08 0.00 -1.81 0.00 0.00 61.98 58.10 1r22 s VAL 89 Cb 0.08 -1.81 -0.06 0.00 0.56 0.00 0.00 36.38 35.16 1r22 s VAL 89 CO 0.65 -0.25 -0.09 -0.94 -0.31 0.00 0.00 175.10 174.16 1r22 s SER 90 N -2.51 2.94 0.01 4.85 1.04 -0.55 -4.15 113.70 115.33 1r22 s SER 90 Ca 0.14 -1.15 -0.05 0.00 0.48 0.00 0.00 55.95 55.37 1r22 s SER 90 Cb -0.07 -0.20 -0.00 0.00 0.10 0.00 0.00 66.02 65.85 1r22 s SER 90 CO 0.06 -0.26 0.09 -0.72 0.98 0.00 0.00 173.24 173.39 1r22 s TYR 91 N -2.90 0.10 0.00 5.02 1.13 -1.26 -1.86 117.35 117.58 1r22 s TYR 91 Ca 0.29 -0.24 0.00 0.00 -1.41 0.00 0.00 57.07 55.70 1r22 s TYR 91 Cb 0.02 -0.09 0.00 0.00 -1.10 0.00 0.00 41.96 40.79 1r22 s TYR 91 CO 0.12 -0.25 0.00 0.54 -2.51 0.00 0.00 175.55 173.45 1r22 n ARG 92 N 1.52 0.00 0.00 -3.49 1.74 -0.82 -4.95 116.66 110.66 1r22 n ARG 92 Ca -0.23 0.00 0.00 0.00 -0.77 0.00 0.00 57.85 56.85 1r22 n ARG 92 Cb 0.55 -0.00 0.00 0.00 -1.02 0.00 0.00 32.46 31.99 1r22 n ARG 92 CO 0.00 0.00 0.00 -2.39 -1.52 0.00 0.00 177.63 173.72 1r22 n HIS 97 N -1.28 0.00 -3.81 -1.55 -0.00 -1.26 -2.37 115.22 104.94 1r22 n HIS 97 Ca 0.00 0.00 -0.28 0.00 -0.00 0.00 0.00 57.72 57.44 1r22 n HIS 97 Cb 0.00 0.00 -0.03 0.00 -0.00 0.00 0.00 29.99 29.96 1r22 n HIS 97 CO 0.00 0.00 0.00 0.08 -0.00 0.00 0.00 176.34 176.42 1r22 s VAL 98 N 0.00 5.27 -0.06 0.61 1.01 -1.26 -5.02 120.40 120.95 1r22 s VAL 98 Ca 0.00 -0.45 0.06 0.00 0.00 0.00 0.00 61.98 61.59 1r22 s VAL 98 Cb 0.00 -3.72 -0.01 0.00 0.00 0.00 0.00 36.38 32.65 1r22 s VAL 98 CO 0.00 -0.09 -0.24 -0.31 0.00 0.00 0.00 175.10 174.46 1r22 s TYR 99 N -1.76 2.46 0.02 5.22 2.02 -1.00 -2.82 117.35 121.49 1r22 s TYR 99 Ca 0.37 -0.69 0.04 0.00 -0.37 0.00 0.00 57.07 56.42 1r22 s TYR 99 Cb -0.11 -1.61 -0.03 0.00 -0.40 0.00 0.00 41.96 39.80 1r22 s TYR 99 CO 0.28 -0.20 -0.08 0.71 -1.57 0.00 0.00 175.55 174.70 1r22 s TYR 100 N -0.18 2.85 0.17 2.71 1.51 -0.19 -1.95 117.35 122.27 1r22 s TYR 100 Ca -0.03 -0.07 0.01 0.00 -1.01 0.00 0.00 57.07 55.97 1r22 s TYR 100 Cb -0.14 -1.58 -0.04 0.00 -0.11 0.00 0.00 41.96 40.09 1r22 s TYR 100 CO 0.04 0.37 0.03 1.14 -1.11 0.00 0.00 175.55 176.02 1r22 s GLN 101 N -1.52 1.07 0.22 -0.62 -2.07 -0.78 -1.26 119.66 114.70 1r22 s GLN 101 Ca 0.18 -1.52 -0.31 0.00 -1.82 0.00 0.00 55.36 51.88 1r22 s GLN 101 Cb -0.11 -0.08 -0.11 0.00 -1.09 0.00 0.00 33.01 31.62 1r22 s GLN 101 CO 0.08 -0.19 1.63 -0.51 -1.32 0.00 0.00 175.29 174.98 1r22 s LEU 102 N -3.14 4.36 0.26 2.60 1.43 -1.26 -1.49 118.68 121.44 1r22 s LEU 102 Ca 0.25 2.81 -0.04 0.00 -1.03 0.00 0.00 54.13 56.12 1r22 s LEU 102 Cb 0.07 -3.61 0.53 0.00 0.03 0.00 0.00 46.19 43.20 1r22 s LEU 102 CO 0.04 -0.90 1.64 -0.61 0.23 0.00 0.00 176.35 176.75 1r22 h GLN 103 N 6.18 0.14 -2.45 1.70 -0.00 -1.59 -3.43 115.11 115.65 1r22 h GLN 103 Ca -0.44 -0.01 0.21 0.00 -0.00 0.00 0.00 58.65 58.41 1r22 h GLN 103 Cb 1.21 -0.03 -0.04 0.00 0.00 0.00 0.00 27.48 28.62 1r22 h GLN 103 CO 0.89 0.09 0.67 0.16 0.00 0.00 0.00 178.83 180.65 1r22 s ASP 104 N -5.16 0.01 0.55 -0.69 1.47 -1.26 -4.84 116.67 106.75 1r22 s ASP 104 Ca -0.13 -0.57 0.30 0.00 1.18 0.00 0.00 52.55 53.34 1r22 s ASP 104 Cb 0.23 0.41 1.47 0.00 -0.34 0.00 0.00 42.92 44.69 1r22 s ASP 104 CO 0.76 -0.82 1.90 1.12 0.68 0.00 0.00 175.17 178.81 1r22 h HIS 105 N 2.00 0.00 -0.14 2.11 2.07 -2.00 -2.31 115.15 116.88 1r22 h HIS 105 Ca -0.26 0.00 -0.03 0.00 -2.85 0.00 0.00 60.37 57.23 1r22 h HIS 105 Cb 1.21 0.00 -0.00 0.00 2.57 0.00 0.00 27.41 31.18 1r22 h HIS 105 CO 1.43 0.00 -0.04 0.45 -3.07 0.00 0.00 177.93 176.70 1r22 h HIS 106 N 0.00 0.31 -0.63 6.12 3.86 -1.99 -1.55 115.15 121.27 1r22 h HIS 106 Ca 0.36 -0.07 0.07 0.00 -1.16 0.00 0.00 60.37 59.57 1r22 h HIS 106 Cb 1.53 -0.07 -0.06 0.00 1.06 0.00 0.00 27.41 29.87 1r22 h HIS 106 CO 0.00 0.57 0.32 0.82 0.86 0.00 0.00 177.93 180.50 1r22 h ILE 107 N -0.05 0.91 -0.32 2.45 1.08 -1.81 -0.53 117.51 119.25 1r22 h ILE 107 Ca 0.03 -0.20 -0.00 0.00 -0.39 0.00 0.00 64.86 64.31 1r22 h ILE 107 Cb 0.48 0.28 -0.02 0.00 -3.07 0.00 0.00 36.82 34.49 1r22 h ILE 107 CO 0.02 0.11 0.20 0.58 -0.69 0.00 0.00 178.15 178.36 1r22 h VAL 108 N 0.58 1.10 -0.43 1.67 2.07 -1.24 -0.52 116.25 119.48 1r22 h VAL 108 Ca 0.29 -0.23 -0.07 0.00 0.82 0.00 0.00 66.70 67.51 1r22 h VAL 108 Cb 0.25 0.68 -0.02 0.00 -1.52 0.00 0.00 31.29 30.68 1r22 h VAL 108 CO -0.22 0.10 -0.02 0.00 0.02 0.00 0.00 177.57 177.46 1r22 h ALA 109 N 1.09 0.58 0.39 1.67 0.00 -1.06 -1.29 119.26 120.64 1r22 h ALA 109 Ca 0.11 -0.28 -0.02 0.00 0.00 0.00 0.00 54.91 54.73 1r22 h ALA 109 Cb -0.01 -0.16 0.00 0.00 0.00 0.00 0.00 17.79 17.63 1r22 h ALA 109 CO -0.02 0.39 -0.19 1.25 0.00 0.00 0.00 179.25 180.68 1r22 h LEU 110 N 0.61 -0.44 -0.64 0.00 5.85 -1.02 -0.74 115.31 118.93 1r22 h LEU 110 Ca 0.12 -0.09 0.07 0.00 0.84 0.00 0.00 57.88 58.82 1r22 h LEU 110 Cb 0.51 0.11 -0.06 0.00 0.37 0.00 0.00 40.66 41.60 1r22 h LEU 110 CO 0.03 -0.16 0.33 0.22 -0.34 0.00 0.00 178.44 178.51 1r22 h TYR 111 N -0.72 0.59 -0.29 1.25 3.20 -0.97 -2.58 116.97 117.45 1r22 h TYR 111 Ca -0.05 0.03 -0.12 0.00 3.14 0.00 0.00 58.73 61.72 1r22 h TYR 111 Cb 0.50 -0.17 -0.00 0.00 1.54 0.00 0.00 36.73 38.60 1r22 h TYR 111 CO -0.00 0.26 -0.29 0.37 -1.64 0.00 0.00 178.16 176.86 1r22 h GLN 112 N 0.60 0.71 -0.53 1.82 5.75 -1.11 -1.99 115.11 120.35 1r22 h GLN 112 Ca 0.30 -0.37 -0.04 0.00 -0.15 0.00 0.00 58.65 58.38 1r22 h GLN 112 Cb 0.24 0.01 -0.02 0.00 1.07 0.00 0.00 27.48 28.78 1r22 h GLN 112 CO -0.21 0.99 0.18 -0.91 -2.65 0.00 0.00 178.83 176.22 1r22 h ASN 113 N 0.45 0.76 -0.05 -0.69 2.35 -1.18 0.56 115.58 117.79 1r22 h ASN 113 Ca 0.05 -0.20 0.00 0.00 -0.55 0.00 0.00 56.30 55.60 1r22 h ASN 113 Cb 0.86 -0.20 -0.01 0.00 0.05 0.00 0.00 38.32 39.02 1r22 h ASN 113 CO 0.07 0.76 0.01 0.00 -1.65 0.00 0.00 177.43 176.62 1r22 h ALA 114 N 1.03 0.05 -0.20 -0.83 0.00 -1.46 0.15 119.26 118.00 1r22 h ALA 114 Ca 0.17 0.01 -0.18 0.00 0.00 0.00 0.00 54.91 54.91 1r22 h ALA 114 Cb 0.26 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.06 1r22 h ALA 114 CO -0.01 -0.46 -0.58 1.25 0.00 0.00 0.00 179.25 179.45 1r22 h LEU 115 N 0.04 0.86 -0.62 0.00 5.85 -1.12 -1.64 115.31 118.68 1r22 h LEU 115 Ca 0.02 -0.58 0.01 0.00 0.84 0.00 0.00 57.88 58.17 1r22 h LEU 115 Cb 0.01 -0.25 -0.03 0.00 0.37 0.00 0.00 40.66 40.76 1r22 h LEU 115 CO -0.02 1.29 0.41 0.44 -0.34 0.00 0.00 178.44 180.22 1r22 h ASP 116 N 0.48 0.71 -0.64 1.25 5.19 0.20 -2.07 116.42 121.53 1r22 h ASP 116 Ca -0.01 -0.02 -0.02 0.00 -0.62 0.00 0.00 57.03 56.36 1r22 h ASP 116 Cb 1.20 -0.17 -0.03 0.00 0.18 0.00 0.00 39.33 40.51 1r22 h ASP 116 CO 0.12 0.51 0.34 -0.74 -3.12 0.00 0.00 179.24 176.35 1r22 h HIS 117 N 0.83 0.90 0.00 4.55 2.76 -0.58 -1.51 115.15 122.10 1r22 h HIS 117 Ca 0.23 -0.03 -0.03 0.00 -2.20 0.00 0.00 60.37 58.34 1r22 h HIS 117 Cb -0.09 -0.28 -0.00 0.00 1.55 0.00 0.00 27.41 28.58 1r22 h HIS 117 CO -0.03 0.65 -0.14 1.25 -1.30 0.00 0.00 177.93 178.36 1r22 h LEU 118 N 0.88 0.00 -0.58 0.26 5.85 -1.15 -2.44 115.31 118.13 1r22 h LEU 118 Ca 0.22 0.00 -0.13 0.00 0.84 0.00 0.00 57.88 58.82 1r22 h LEU 118 Cb 0.07 0.00 -0.02 0.00 0.37 0.00 0.00 40.66 41.08 1r22 h LEU 118 CO -0.03 0.14 -0.61 1.56 -0.34 0.00 0.00 178.44 179.15 1r22 h GLN 119 N 0.00 0.00 -0.96 1.25 7.50 -0.55 -2.95 115.11 119.40 1r22 h GLN 119 Ca -0.00 0.00 0.21 0.00 0.50 0.00 0.00 58.65 59.36 1r22 h GLN 119 Cb 0.30 0.00 -0.08 0.00 0.05 0.00 0.00 27.48 27.75 1r22 h GLN 119 CO 0.02 0.61 0.62 0.93 -1.50 0.00 0.00 178.83 179.51 1r22 h GLU 120 N 0.00 0.48 0.00 1.46 5.08 -1.09 -3.51 114.58 117.00 1r22 h GLU 120 Ca -0.01 -0.03 0.00 0.00 -1.00 0.00 0.00 59.36 58.33 1r22 h GLU 120 Cb 1.21 -0.11 0.00 0.00 0.50 0.00 0.00 28.75 30.35 1r22 h GLU 120 CO 0.08 0.32 0.00 0.45 -1.00 0.00 0.00 179.01 178.86