#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1r1t s LEU 25 N 0.00 1.86 -0.05 -4.62 2.01 -1.26 -5.13 118.68 111.50 1r1t s LEU 25 Ca 0.00 -0.35 0.04 0.00 0.01 0.00 0.00 54.13 53.84 1r1t s LEU 25 Cb 0.00 -0.95 -0.00 0.00 0.01 0.00 0.00 46.19 45.25 1r1t s LEU 25 CO 0.00 0.12 -0.18 -1.10 1.01 0.00 0.00 176.35 176.20 1r1t s GLN 26 N 0.20 1.86 0.89 1.70 -0.21 -1.26 -5.14 119.66 117.71 1r1t s GLN 26 Ca -0.07 -0.63 -0.12 0.00 0.02 0.00 0.00 55.36 54.55 1r1t s GLN 26 Cb -0.13 -1.61 0.13 0.00 1.00 0.00 0.00 33.01 32.40 1r1t s GLN 26 CO 0.03 0.25 1.12 0.00 -2.12 0.00 0.00 175.29 174.57 1r1t s ALA 27 N 0.03 1.78 0.64 6.09 0.00 -1.26 -4.99 121.76 124.06 1r1t s ALA 27 Ca -0.04 -0.40 -0.17 0.00 0.00 0.00 0.00 51.96 51.35 1r1t s ALA 27 Cb -0.12 -3.07 -0.01 0.00 0.00 0.00 0.00 23.12 19.92 1r1t s ALA 27 CO 0.02 -2.22 1.17 0.96 0.00 0.00 0.00 175.76 175.70 1r1t s ILE 28 N -3.19 2.77 0.58 0.00 -4.36 -1.26 -4.94 121.20 110.80 1r1t s ILE 28 Ca 0.63 0.42 -0.20 0.00 -0.26 0.00 0.00 60.65 61.25 1r1t s ILE 28 Cb -0.15 -3.05 -0.04 0.00 1.25 0.00 0.00 42.46 40.46 1r1t s ILE 28 CO 0.54 -0.16 1.22 0.00 0.24 0.00 0.00 174.94 176.79 1r1t n ALA 29 N -2.04 1.04 -0.25 2.27 0.00 -1.26 -4.71 120.51 115.56 1r1t n ALA 29 Ca 0.12 0.07 0.05 0.00 0.00 0.00 0.00 53.44 53.69 1r1t n ALA 29 Cb 0.51 -2.27 0.18 0.00 0.00 0.00 0.00 19.45 17.86 1r1t n ALA 29 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 177.50 176.15 1r1t h PRO 30 N 0.97 0.32 -0.35 0.00 0.11 -1.99 0.12 132.00 131.18 1r1t h PRO 30 Ca -0.50 -0.02 -0.06 0.00 0.11 0.00 0.00 66.00 65.53 1r1t h PRO 30 Cb 1.33 -0.07 -0.02 0.00 0.11 0.00 0.00 31.00 32.35 1r1t h PRO 30 CO 0.54 0.21 -0.04 1.05 -0.21 0.00 0.00 178.00 179.56 1r1t h GLU 31 N 0.33 0.56 -0.23 1.05 9.09 -1.99 -0.89 114.58 122.50 1r1t h GLU 31 Ca 0.41 -0.14 -0.17 0.00 0.05 0.00 0.00 59.36 59.51 1r1t h GLU 31 Cb 0.66 -0.07 0.00 0.00 -1.65 0.00 0.00 28.75 27.69 1r1t h GLU 31 CO -0.46 0.62 -0.50 0.28 0.05 0.00 0.00 179.01 178.99 1r1t h VAL 32 N 0.53 1.30 -0.74 -1.06 2.07 -1.45 -1.35 116.25 115.55 1r1t h VAL 32 Ca 0.11 -1.71 -0.06 0.00 0.82 0.00 0.00 66.70 65.86 1r1t h VAL 32 Cb 0.40 1.78 -0.03 0.00 -1.52 0.00 0.00 31.29 31.92 1r1t h VAL 32 CO 0.02 0.54 0.24 0.00 0.02 0.00 0.00 177.57 178.39 1r1t h ALA 33 N 0.63 1.03 -0.44 1.67 0.00 -0.78 -0.32 119.26 121.05 1r1t h ALA 33 Ca 0.00 -0.22 -0.08 0.00 0.00 0.00 0.00 54.91 54.61 1r1t h ALA 33 Cb 1.11 -0.29 -0.01 0.00 0.00 0.00 0.00 17.79 18.60 1r1t h ALA 33 CO 0.11 0.66 -0.04 0.37 0.00 0.00 0.00 179.25 180.35 1r1t h GLN 34 N 1.09 0.80 -0.43 0.00 5.75 -1.09 -0.73 115.11 120.51 1r1t h GLN 34 Ca 0.24 -0.28 -0.09 0.00 -0.15 0.00 0.00 58.65 58.38 1r1t h GLN 34 Cb 0.29 -0.06 -0.02 0.00 1.07 0.00 0.00 27.48 28.76 1r1t h GLN 34 CO -0.01 0.89 -0.09 0.77 -2.65 0.00 0.00 178.83 177.74 1r1t h SER 35 N 0.64 0.73 0.10 -0.69 0.02 -0.97 -1.51 113.55 111.87 1r1t h SER 35 Ca 0.12 -0.21 -0.15 0.00 -0.84 0.00 0.00 61.79 60.72 1r1t h SER 35 Cb 0.55 -0.20 -0.01 0.00 0.14 0.00 0.00 62.40 62.89 1r1t h SER 35 CO 0.03 0.85 -0.52 0.25 -1.14 0.00 0.00 176.83 176.30 1r1t h LEU 36 N 0.68 0.51 -0.63 5.07 5.85 -0.94 -1.79 115.31 124.07 1r1t h LEU 36 Ca 0.12 -0.26 -0.08 0.00 0.84 0.00 0.00 57.88 58.49 1r1t h LEU 36 Cb 0.55 -0.15 -0.02 0.00 0.37 0.00 0.00 40.66 41.41 1r1t h LEU 36 CO 0.03 0.94 0.07 0.00 -0.34 0.00 0.00 178.44 179.14 1r1t h ALA 37 N 1.07 0.84 -0.40 1.25 0.00 -0.75 -1.22 119.26 120.05 1r1t h ALA 37 Ca 0.01 -0.28 -0.09 0.00 0.00 0.00 0.00 54.91 54.55 1r1t h ALA 37 Cb 1.04 -0.24 -0.02 0.00 0.00 0.00 0.00 17.79 18.57 1r1t h ALA 37 CO 0.09 0.63 -0.13 0.93 0.00 0.00 0.00 179.25 180.78 1r1t h GLU 38 N 0.98 0.73 -0.22 0.00 4.39 -1.12 -0.93 114.58 118.41 1r1t h GLU 38 Ca 0.19 -0.24 -0.01 0.00 0.34 0.00 0.00 59.36 59.63 1r1t h GLU 38 Cb 0.48 -0.06 -0.01 0.00 -0.10 0.00 0.00 28.75 29.06 1r1t h GLU 38 CO 0.02 0.83 0.09 0.35 -1.16 0.00 0.00 179.01 179.14 1r1t h PHE 39 N 0.66 0.33 -0.12 4.33 3.57 -0.90 -2.09 116.94 122.72 1r1t h PHE 39 Ca 0.11 -0.02 -0.06 0.00 3.53 0.00 0.00 57.97 61.52 1r1t h PHE 39 Cb 0.59 -0.10 -0.01 0.00 2.79 0.00 0.00 35.95 39.22 1r1t h PHE 39 CO 0.03 0.36 -0.22 0.74 -2.23 0.00 0.00 178.31 176.99 1r1t h PHE 40 N 0.21 0.22 -0.70 0.41 0.04 -1.03 -2.77 116.94 113.33 1r1t h PHE 40 Ca 0.07 -0.03 -0.04 0.00 2.80 0.00 0.00 57.97 60.77 1r1t h PHE 40 Cb 0.16 -0.06 -0.03 0.00 2.20 0.00 0.00 35.95 38.22 1r1t h PHE 40 CO -0.01 0.41 0.28 0.00 -0.60 0.00 0.00 178.31 178.39 1r1t h ALA 41 N 1.59 1.18 0.00 2.45 0.00 -0.66 -2.06 119.26 121.76 1r1t h ALA 41 Ca 0.03 -0.17 -0.03 0.00 0.00 0.00 0.00 54.91 54.74 1r1t h ALA 41 Cb 0.50 -0.28 -0.00 0.00 0.00 0.00 0.00 17.79 18.00 1r1t h ALA 41 CO 0.03 0.59 -0.14 -0.39 0.00 0.00 0.00 179.25 179.35 1r1t h VAL 42 N 1.00 0.30 0.00 0.00 -1.51 -1.11 -2.71 116.25 112.23 1r1t h VAL 42 Ca 0.24 -0.99 0.00 0.00 -1.23 0.00 0.00 66.70 64.71 1r1t h VAL 42 Cb 0.19 1.78 0.00 0.00 -2.13 0.00 0.00 31.29 31.12 1r1t h VAL 42 CO -0.02 0.13 -0.20 -0.07 -1.23 0.00 0.00 177.57 176.18 1r1t h LEU 43 N 0.00 0.00 -5.09 4.19 3.38 -1.23 -3.38 115.31 113.19 1r1t h LEU 43 Ca -0.00 -0.03 -0.66 0.00 0.09 0.00 0.00 57.88 57.28 1r1t h LEU 43 Cb 0.77 0.00 0.03 0.00 0.09 0.00 0.00 40.66 41.54 1r1t h LEU 43 CO 0.02 0.01 3.76 0.00 0.09 0.00 0.00 178.44 182.32 1r1t n ALA 44 N -1.97 7.30 -3.53 1.53 0.00 -0.88 -4.70 120.51 118.26 1r1t n ALA 44 Ca 0.04 -3.47 -0.19 0.00 0.00 0.00 0.00 53.44 49.82 1r1t n ALA 44 Cb 0.49 -3.37 -0.14 0.00 0.00 0.00 0.00 19.45 16.43 1r1t n ALA 44 CO 0.00 0.00 0.00 0.34 0.00 0.00 0.00 177.50 177.84 1r1t s ASP 45 N 2.31 1.37 0.26 0.00 -1.08 -1.26 -5.05 116.67 113.21 1r1t s ASP 45 Ca 0.67 -0.17 -0.02 0.00 -0.52 0.00 0.00 52.55 52.51 1r1t s ASP 45 Cb 0.17 0.32 0.47 0.00 -1.46 0.00 0.00 42.92 42.43 1r1t s ASP 45 CO -0.06 -0.32 1.83 -0.65 0.52 0.00 0.00 175.17 176.49 1r1t h PRO 46 N 8.33 0.88 -0.42 4.34 0.11 -1.97 -1.20 132.00 142.07 1r1t h PRO 46 Ca -0.16 -0.05 -0.09 0.00 0.11 0.00 0.00 66.00 65.80 1r1t h PRO 46 Cb 1.15 -0.20 -0.02 0.00 0.11 0.00 0.00 31.00 32.04 1r1t h PRO 46 CO 0.26 0.58 -0.13 -0.91 -0.21 0.00 0.00 178.00 177.60 1r1t h ASN 47 N 0.91 0.75 -0.33 -2.05 2.35 -1.97 -1.08 115.58 114.16 1r1t h ASN 47 Ca 0.45 -0.23 -0.07 0.00 -0.55 0.00 0.00 56.30 55.89 1r1t h ASN 47 Cb 0.41 -0.20 -0.01 0.00 0.05 0.00 0.00 38.32 38.57 1r1t h ASN 47 CO -0.25 0.90 -0.08 0.03 -1.65 0.00 0.00 177.43 176.38 1r1t h ARG 48 N 0.69 0.65 -0.33 0.81 3.08 -1.78 -2.79 114.38 114.70 1r1t h ARG 48 Ca 0.11 -0.25 -0.03 0.00 0.07 0.00 0.00 59.98 59.89 1r1t h ARG 48 Cb 0.60 -0.04 -0.02 0.00 0.08 0.00 0.00 29.97 30.60 1r1t h ARG 48 CO 0.04 0.82 0.08 -0.07 -1.07 0.00 0.00 179.97 179.77 1r1t h LEU 49 N 0.43 0.43 -0.63 3.04 3.38 -0.97 -0.13 115.31 120.86 1r1t h LEU 49 Ca 0.08 -0.05 -0.05 0.00 0.09 0.00 0.00 57.88 57.95 1r1t h LEU 49 Cb 0.58 -0.11 -0.03 0.00 0.09 0.00 0.00 40.66 41.19 1r1t h LEU 49 CO 0.03 0.44 0.20 0.03 0.09 0.00 0.00 178.44 179.23 1r1t h ARG 50 N 0.47 0.98 -0.34 1.13 3.08 -1.04 0.87 114.38 119.54 1r1t h ARG 50 Ca 0.11 -0.21 -0.08 0.00 0.07 0.00 0.00 59.98 59.87 1r1t h ARG 50 Cb 0.18 -0.14 -0.01 0.00 0.08 0.00 0.00 29.97 30.08 1r1t h ARG 50 CO -0.00 0.86 -0.09 -0.07 -1.07 0.00 0.00 179.97 179.60 1r1t h LEU 51 N 0.91 0.67 -1.25 3.04 3.38 -1.11 -2.93 115.31 118.02 1r1t h LEU 51 Ca 0.20 -0.37 -0.05 0.00 0.09 0.00 0.00 57.88 57.76 1r1t h LEU 51 Cb 0.29 -0.18 -0.02 0.00 0.09 0.00 0.00 40.66 40.84 1r1t h LEU 51 CO -0.01 0.89 -0.02 -0.07 0.09 0.00 0.00 178.44 179.32 1r1t h LEU 52 N 0.45 0.46 -1.99 1.67 3.38 -0.80 -2.02 115.31 116.46 1r1t h LEU 52 Ca 0.09 -0.09 -0.02 0.00 0.09 0.00 0.00 57.88 57.95 1r1t h LEU 52 Cb 0.60 -0.12 -0.00 0.00 0.09 0.00 0.00 40.66 41.23 1r1t h LEU 52 CO 0.04 0.54 -0.08 0.77 0.09 0.00 0.00 178.44 179.79 1r1t h SER 53 N 0.47 0.00 0.06 -0.43 4.64 -0.65 0.83 113.55 118.47 1r1t h SER 53 Ca 0.10 0.00 -0.08 0.00 -0.47 0.00 0.00 61.79 61.34 1r1t h SER 53 Cb 0.34 0.00 0.01 0.00 -0.31 0.00 0.00 62.40 62.44 1r1t h SER 53 CO 0.01 0.08 -0.35 -0.07 -0.87 0.00 0.00 176.83 175.63 1r1t h LEU 54 N 0.00 0.22 -1.98 5.97 3.38 -1.28 -3.31 115.31 118.30 1r1t h LEU 54 Ca -0.00 -0.95 -0.01 0.00 0.09 0.00 0.00 57.88 57.01 1r1t h LEU 54 Cb 0.17 -0.07 -0.00 0.00 0.09 0.00 0.00 40.66 40.84 1r1t h LEU 54 CO 0.01 1.15 -0.06 -0.07 0.09 0.00 0.00 178.44 179.56 1r1t h LEU 55 N -0.68 0.00 -1.56 1.67 3.38 -1.07 -1.25 115.31 115.80 1r1t h LEU 55 Ca -0.06 0.00 -0.02 0.00 0.09 0.00 0.00 57.88 57.89 1r1t h LEU 55 Cb 1.25 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 42.00 1r1t h LEU 55 CO 0.07 0.06 -0.09 0.00 0.09 0.00 0.00 178.44 178.57 1r1t h ALA 56 N 1.94 1.05 0.05 1.53 0.00 -0.93 -2.97 119.26 119.94 1r1t h ALA 56 Ca -0.00 -0.08 -0.33 0.00 0.00 0.00 0.00 54.91 54.50 1r1t h ALA 56 Cb 0.34 -0.01 -0.04 0.00 0.00 0.00 0.00 17.79 18.07 1r1t h ALA 56 CO 0.01 0.11 -1.88 0.54 0.00 0.00 0.00 179.25 178.03 1r1t n ARG 57 N -3.28 0.69 -3.58 0.00 5.12 -0.49 -5.03 116.66 110.09 1r1t n ARG 57 Ca -0.00 0.27 -0.06 0.00 -1.93 0.00 0.00 57.85 56.12 1r1t n ARG 57 Cb 0.31 -1.74 -0.03 0.00 -1.16 0.00 0.00 32.46 29.84 1r1t n ARG 57 CO 0.00 0.00 0.00 0.45 -1.93 0.00 0.00 177.63 176.15 1r1t s SER 58 N -6.45 -0.22 0.56 0.55 0.15 -1.06 -5.14 113.70 102.08 1r1t s SER 58 Ca -0.13 0.11 -0.19 0.00 0.70 0.00 0.00 55.95 56.44 1r1t s SER 58 Cb 0.07 0.21 -0.05 0.00 -1.71 0.00 0.00 66.02 64.54 1r1t s SER 58 CO 0.80 -0.30 1.13 -1.83 1.20 0.00 0.00 173.24 174.24 1r1t s GLU 59 N -1.98 3.28 0.00 5.44 -1.05 -1.26 -4.09 118.70 119.05 1r1t s GLU 59 Ca 0.06 1.61 -0.12 0.00 -0.15 0.00 0.00 54.97 56.37 1r1t s GLU 59 Cb -0.01 -2.00 0.01 0.00 -0.44 0.00 0.00 34.13 31.70 1r1t s GLU 59 CO -0.04 -0.91 0.24 -0.51 0.95 0.00 0.00 175.26 174.99 1r1t s LEU 60 N -3.91 1.16 0.57 1.83 1.43 -0.42 -4.90 118.68 114.45 1r1t s LEU 60 Ca 0.73 -0.10 -0.07 0.00 -1.03 0.00 0.00 54.13 53.66 1r1t s LEU 60 Cb -0.24 1.04 -0.01 0.00 0.03 0.00 0.00 46.19 47.01 1r1t s LEU 60 CO 0.29 -0.45 0.89 0.00 0.23 0.00 0.00 176.35 177.30 1r1t h VAL 62 N -0.11 0.96 -0.39 0.00 2.07 -1.99 -1.59 116.25 115.19 1r1t h VAL 62 Ca -0.46 -0.29 0.00 0.00 0.82 0.00 0.00 66.70 66.78 1r1t h VAL 62 Cb 1.24 0.04 -0.02 0.00 -1.52 0.00 0.00 31.29 31.03 1r1t h VAL 62 CO 0.61 0.15 0.26 1.23 0.02 0.00 0.00 177.57 179.85 1r1t h GLY 63 N 0.85 0.55 0.97 2.17 0.00 -1.94 -0.06 103.07 105.61 1r1t h GLY 63 Ca 0.40 -0.21 0.01 0.00 0.00 0.00 0.00 47.33 47.53 1r1t h GLY 63 CO -0.17 0.20 0.18 -0.55 0.00 0.00 0.00 176.54 176.20 1r1t h ASP 64 N 0.53 0.31 -0.40 0.19 3.32 -1.69 -2.24 116.42 116.43 1r1t h ASP 64 Ca 0.14 -0.00 -0.01 0.00 0.02 0.00 0.00 57.03 57.18 1r1t h ASP 64 Cb -0.06 -0.07 -0.02 0.00 0.22 0.00 0.00 39.33 39.40 1r1t h ASP 64 CO -0.03 0.22 0.20 -0.07 -1.72 0.00 0.00 179.24 177.85 1r1t h LEU 65 N 0.37 0.52 -0.12 1.55 3.38 -1.08 -1.06 115.31 118.87 1r1t h LEU 65 Ca 0.11 -0.11 0.01 0.00 0.09 0.00 0.00 57.88 57.98 1r1t h LEU 65 Cb -0.02 -0.13 -0.02 0.00 0.09 0.00 0.00 40.66 40.58 1r1t h LEU 65 CO -0.04 0.49 0.02 0.00 0.09 0.00 0.00 178.44 179.00 1r1t h ALA 66 N 1.06 0.12 -0.17 1.53 0.00 -0.89 -2.02 119.26 118.89 1r1t h ALA 66 Ca 0.14 0.02 -0.06 0.00 0.00 0.00 0.00 54.91 55.01 1r1t h ALA 66 Cb 0.10 0.02 -0.01 0.00 0.00 0.00 0.00 17.79 17.90 1r1t h ALA 66 CO -0.02 -0.43 -0.18 0.37 0.00 0.00 0.00 179.25 178.99 1r1t h GLN 67 N 0.08 0.28 -0.22 0.00 4.15 -1.33 0.31 115.11 118.38 1r1t h GLN 67 Ca 0.05 -0.08 -0.02 0.00 0.77 0.00 0.00 58.65 59.38 1r1t h GLN 67 Cb 0.04 -0.03 -0.01 0.00 0.21 0.00 0.00 27.48 27.69 1r1t h GLN 67 CO -0.07 0.46 0.06 0.00 -1.93 0.00 0.00 178.83 177.34 1r1t h ALA 68 N 1.56 0.29 0.00 3.38 0.00 -0.65 -3.20 119.26 120.64 1r1t h ALA 68 Ca 0.05 -0.15 0.00 0.00 0.00 0.00 0.00 54.91 54.81 1r1t h ALA 68 Cb 0.47 -0.08 0.00 0.00 0.00 0.00 0.00 17.79 18.18 1r1t h ALA 68 CO 0.03 -0.08 -0.91 0.44 0.00 0.00 0.00 179.25 178.74 1r1t n ILE 69 N -4.76 0.24 -1.35 0.00 -5.35 -0.81 -4.99 119.36 102.34 1r1t n ILE 69 Ca -0.04 -0.27 0.00 0.00 -0.27 0.00 0.00 62.75 62.18 1r1t n ILE 69 Cb 0.16 0.08 0.00 0.00 -1.74 0.00 0.00 39.64 38.14 1r1t n ILE 69 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 1r1t n GLY 70 N 1.35 0.95 3.65 3.28 0.00 1.00 -5.09 105.19 110.33 1r1t n GLY 70 Ca 0.02 -0.55 -0.29 0.00 0.00 0.00 0.00 46.02 45.20 1r1t n GLY 70 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 1r1t s VAL 71 N -2.11 1.16 0.55 1.61 -7.23 -0.72 -5.02 120.40 108.64 1r1t s VAL 71 Ca 0.00 -2.00 -0.17 0.00 -1.81 0.00 0.00 61.98 58.00 1r1t s VAL 71 Cb 0.00 -2.41 -0.06 0.00 0.56 0.00 0.00 36.38 34.48 1r1t s VAL 71 CO 0.00 0.00 1.03 -0.94 -0.31 0.00 0.00 175.10 174.88 1r1t s SER 72 N -3.74 6.11 0.29 4.85 1.04 -1.26 -4.42 113.70 116.57 1r1t s SER 72 Ca 0.18 1.76 -0.02 0.00 0.48 0.00 0.00 55.95 58.36 1r1t s SER 72 Cb 0.04 -2.53 0.44 0.00 0.10 0.00 0.00 66.02 64.07 1r1t s SER 72 CO 0.10 -0.94 1.95 -0.33 0.98 0.00 0.00 173.24 174.99 1r1t h GLU 73 N 0.76 1.10 -0.99 4.02 5.08 -1.93 -1.18 114.58 121.44 1r1t h GLU 73 Ca -0.47 -0.07 0.02 0.00 -1.00 0.00 0.00 59.36 57.85 1r1t h GLU 73 Cb 1.21 -0.25 -0.05 0.00 0.50 0.00 0.00 28.75 30.16 1r1t h GLU 73 CO 0.59 0.73 0.65 0.77 -1.00 0.00 0.00 179.01 180.75 1r1t h SER 74 N 1.13 1.11 -0.10 1.42 0.02 -1.97 0.22 113.55 115.38 1r1t h SER 74 Ca 0.34 -0.02 -0.00 0.00 -0.84 0.00 0.00 61.79 61.27 1r1t h SER 74 Cb -0.03 -0.26 -0.00 0.00 0.14 0.00 0.00 62.40 62.24 1r1t h SER 74 CO -0.09 0.78 0.05 0.00 -1.14 0.00 0.00 176.83 176.42 1r1t h ALA 75 N 1.39 0.13 -0.32 3.77 0.00 -1.61 -0.95 119.26 121.67 1r1t h ALA 75 Ca 0.38 -0.08 -0.09 0.00 0.00 0.00 0.00 54.91 55.12 1r1t h ALA 75 Cb -0.07 -0.04 -0.02 0.00 0.00 0.00 0.00 17.79 17.66 1r1t h ALA 75 CO -0.10 -0.30 -0.16 -0.39 0.00 0.00 0.00 179.25 178.29 1r1t h VAL 76 N 0.03 1.25 -0.65 0.00 -1.51 -0.94 -1.89 116.25 112.53 1r1t h VAL 76 Ca 0.03 -1.15 -0.02 0.00 -1.23 0.00 0.00 66.70 64.33 1r1t h VAL 76 Cb 0.14 1.19 -0.03 0.00 -2.13 0.00 0.00 31.29 30.45 1r1t h VAL 76 CO -0.00 0.38 0.33 -1.28 -1.23 0.00 0.00 177.57 175.76 1r1t h SER 77 N 0.52 0.84 -0.34 4.19 0.87 -0.32 0.14 113.55 119.46 1r1t h SER 77 Ca 0.09 -0.12 -0.00 0.00 -1.23 0.00 0.00 61.79 60.52 1r1t h SER 77 Cb 0.58 -0.22 -0.02 0.00 -0.44 0.00 0.00 62.40 62.31 1r1t h SER 77 CO 0.04 0.73 0.21 -0.74 -0.53 0.00 0.00 176.83 176.53 1r1t h HIS 78 N 0.90 0.45 -0.64 2.24 6.17 -0.80 -1.25 115.15 122.22 1r1t h HIS 78 Ca 0.23 -0.00 -0.07 0.00 0.71 0.00 0.00 60.37 61.24 1r1t h HIS 78 Cb 0.10 -0.15 -0.03 0.00 2.52 0.00 0.00 27.41 29.85 1r1t h HIS 78 CO 0.00 0.33 0.13 1.96 0.71 0.00 0.00 177.93 181.06 1r1t h GLN 79 N 0.44 1.02 -0.04 5.26 4.20 -0.89 -2.55 115.11 122.56 1r1t h GLN 79 Ca 0.12 -0.24 -0.07 0.00 0.06 0.00 0.00 58.65 58.52 1r1t h GLN 79 Cb 0.01 -0.13 -0.01 0.00 0.30 0.00 0.00 27.48 27.64 1r1t h GLN 79 CO -0.02 0.92 -0.31 -0.07 -0.67 0.00 0.00 178.83 178.67 1r1t h LEU 80 N 0.97 0.08 -0.35 1.46 3.38 -0.42 -2.51 115.31 117.92 1r1t h LEU 80 Ca 0.20 -0.02 0.04 0.00 0.09 0.00 0.00 57.88 58.19 1r1t h LEU 80 Cb 0.38 -0.02 -0.04 0.00 0.09 0.00 0.00 40.66 41.06 1r1t h LEU 80 CO 0.01 0.39 0.10 -0.09 0.09 0.00 0.00 178.44 178.94 1r1t h ARG 81 N 0.07 0.23 -0.35 1.13 2.43 -0.80 0.15 114.38 117.24 1r1t h ARG 81 Ca 0.01 -0.01 -0.03 0.00 -0.81 0.00 0.00 59.98 59.13 1r1t h ARG 81 Cb 0.59 -0.05 -0.01 0.00 -0.42 0.00 0.00 29.97 30.08 1r1t h ARG 81 CO 0.04 0.15 0.10 0.77 -1.51 0.00 0.00 179.97 179.53 1r1t h SER 82 N 0.24 0.52 -0.04 -3.80 0.02 -1.46 -2.43 113.55 106.60 1r1t h SER 82 Ca 0.16 -0.21 -0.03 0.00 -0.84 0.00 0.00 61.79 60.86 1r1t h SER 82 Cb 0.15 -0.14 -0.01 0.00 0.14 0.00 0.00 62.40 62.54 1r1t h SER 82 CO -0.18 0.60 -0.05 -0.07 -1.14 0.00 0.00 176.83 175.99 1r1t h LEU 83 N 0.42 0.21 -0.21 5.07 3.38 -1.01 -0.83 115.31 122.33 1r1t h LEU 83 Ca 0.11 -0.03 -0.07 0.00 0.09 0.00 0.00 57.88 57.99 1r1t h LEU 83 Cb 0.27 -0.05 -0.00 0.00 0.09 0.00 0.00 40.66 40.96 1r1t h LEU 83 CO -0.00 0.29 -0.13 0.03 0.09 0.00 0.00 178.44 178.72 1r1t h ARG 84 N 0.22 0.46 0.00 1.13 3.08 -0.46 -0.68 114.38 118.13 1r1t h ARG 84 Ca 0.05 -0.22 -0.07 0.00 0.07 0.00 0.00 59.98 59.82 1r1t h ARG 84 Cb 0.24 -0.01 -0.01 0.00 0.08 0.00 0.00 29.97 30.27 1r1t h ARG 84 CO 0.01 0.76 -0.31 -0.97 -1.07 0.00 0.00 179.97 178.39 1r1t h ASN 85 N 0.15 0.00 -0.09 7.04 -0.00 -1.01 -2.09 115.58 119.59 1r1t h ASN 85 Ca 0.04 0.00 0.00 0.00 -0.00 0.00 0.00 56.30 56.34 1r1t h ASN 85 Cb 0.64 0.00 0.00 0.00 -0.00 0.00 0.00 38.32 38.96 1r1t h ASN 85 CO 0.04 0.31 0.00 0.18 -0.00 0.00 0.00 177.43 177.96 1r1t n LEU 86 N -3.84 0.96 -2.95 0.34 4.77 -0.36 -4.91 117.00 111.01 1r1t n LEU 86 Ca -0.01 -0.39 -0.22 0.00 -0.03 0.00 0.00 56.01 55.35 1r1t n LEU 86 Cb 0.39 -0.05 0.03 0.00 -2.33 0.00 0.00 43.42 41.45 1r1t n LEU 86 CO 0.36 0.20 -0.04 0.54 -1.33 0.00 0.00 177.39 177.11 1r1t n ARG 87 N -0.16 -4.34 -0.06 3.23 1.74 -0.78 -4.89 116.66 111.39 1r1t n ARG 87 Ca 0.16 0.90 -0.05 0.00 -0.77 0.00 0.00 57.85 58.09 1r1t n ARG 87 Cb 0.22 -5.73 -0.15 0.00 -1.02 0.00 0.00 32.46 25.78 1r1t n ARG 87 CO 0.00 0.00 0.00 1.28 -1.52 0.00 0.00 177.63 177.39 1r1t n LEU 88 N -3.86 0.17 -4.17 0.55 4.77 -0.29 -4.68 117.00 109.49 1r1t n LEU 88 Ca -0.13 0.08 -0.12 0.00 -0.03 0.00 0.00 56.01 55.81 1r1t n LEU 88 Cb 0.63 0.33 -0.10 0.00 -2.33 0.00 0.00 43.42 41.94 1r1t n LEU 88 CO 0.45 0.36 -0.40 0.68 -1.33 0.00 0.00 177.39 177.14 1r1t s VAL 89 N -2.74 0.81 0.41 4.08 -7.23 -1.11 -0.59 120.40 114.03 1r1t s VAL 89 Ca -0.08 -1.75 0.05 0.00 -1.81 0.00 0.00 61.98 58.39 1r1t s VAL 89 Cb 0.08 -1.46 -0.02 0.00 0.56 0.00 0.00 36.38 35.54 1r1t s VAL 89 CO 0.84 -0.70 0.18 -0.94 -0.31 0.00 0.00 175.10 174.18 1r1t s SER 90 N -2.69 2.68 0.17 4.85 1.04 0.17 -4.37 113.70 115.55 1r1t s SER 90 Ca 0.08 -1.76 -0.10 0.00 0.48 0.00 0.00 55.95 54.65 1r1t s SER 90 Cb 0.00 0.62 -0.01 0.00 0.10 0.00 0.00 66.02 66.74 1r1t s SER 90 CO -0.02 -1.02 0.30 -0.72 0.98 0.00 0.00 173.24 172.76 1r1t s TYR 91 N -3.21 0.35 0.04 5.02 1.13 -1.26 -1.41 117.35 118.00 1r1t s TYR 91 Ca 0.26 -0.72 -0.11 0.00 -1.41 0.00 0.00 57.07 55.09 1r1t s TYR 91 Cb 0.01 -0.02 0.01 0.00 -1.10 0.00 0.00 41.96 40.86 1r1t s TYR 91 CO 0.18 -0.74 0.23 0.50 -2.51 0.00 0.00 175.55 173.22 1r1t s ARG 92 N -3.96 0.73 -0.24 -3.49 3.52 -0.32 -4.99 118.95 110.20 1r1t s ARG 92 Ca 0.16 -0.57 -0.12 0.00 -0.13 0.00 0.00 55.73 55.07 1r1t s ARG 92 Cb 0.03 0.31 -0.05 0.00 -1.56 0.00 0.00 34.95 33.68 1r1t s ARG 92 CO -0.00 -0.22 0.23 0.15 -0.81 0.00 0.00 175.30 174.65 1r1t s LYS 93 N -2.49 4.07 -0.43 5.12 1.02 -1.26 -1.01 119.74 124.75 1r1t s LYS 93 Ca -0.06 -0.16 0.02 0.00 0.02 0.00 0.00 55.97 55.80 1r1t s LYS 93 Cb -0.01 -3.56 0.13 0.00 -0.52 0.00 0.00 37.83 33.86 1r1t s LYS 93 CO -0.03 -0.02 0.20 -0.65 -0.92 0.00 0.00 175.35 173.94 1r1t s GLN 94 N 1.28 1.38 7.42 1.68 -1.52 0.17 -5.00 119.66 125.07 1r1t s GLN 94 Ca 0.10 -2.00 0.00 0.00 -1.95 0.00 0.00 55.36 51.52 1r1t s GLN 94 Cb -0.14 -2.59 0.00 0.00 -0.22 0.00 0.00 33.01 30.06 1r1t s GLN 94 CO 0.06 -1.10 0.00 0.41 -0.25 0.00 0.00 175.29 174.41 1r1t n GLY 95 N 3.70 1.90 1.83 3.09 0.00 -1.26 -2.91 105.19 111.54 1r1t n GLY 95 Ca 0.06 -0.47 0.05 0.00 0.00 0.00 0.00 46.02 45.66 1r1t n GLY 95 CO 0.00 0.00 0.00 -0.96 0.00 0.00 0.00 173.32 172.36 1r1t n ARG 96 N 12.24 4.53 -4.10 1.61 1.85 -1.26 -4.96 116.66 126.57 1r1t n ARG 96 Ca 0.00 -3.13 -0.11 0.00 -1.00 0.00 0.00 57.85 53.60 1r1t n ARG 96 Cb 0.00 -2.23 -0.11 0.00 -1.05 0.00 0.00 32.46 29.08 1r1t n ARG 96 CO 0.00 0.00 0.00 -1.01 -0.01 0.00 0.00 177.63 176.61 1r1t s HIS 97 N -2.83 0.71 -0.19 2.89 3.76 -1.15 -5.14 115.29 113.35 1r1t s HIS 97 Ca 0.54 -0.72 -0.05 0.00 -0.15 0.00 0.00 55.06 54.68 1r1t s HIS 97 Cb 0.42 -0.43 -0.03 0.00 1.11 0.00 0.00 32.58 33.65 1r1t s HIS 97 CO 0.15 -0.15 -0.00 0.08 -0.85 0.00 0.00 174.74 173.97 1r1t s VAL 98 N -2.52 4.05 -0.06 -0.90 1.01 -1.26 -0.66 120.40 120.06 1r1t s VAL 98 Ca -0.00 -0.29 0.03 0.00 0.00 0.00 0.00 61.98 61.72 1r1t s VAL 98 Cb -0.02 -2.82 -0.02 0.00 0.00 0.00 0.00 36.38 33.52 1r1t s VAL 98 CO -0.03 0.45 -0.14 -0.31 0.00 0.00 0.00 175.10 175.07 1r1t s TYR 99 N 0.75 2.72 0.11 5.22 2.02 -0.18 -4.31 117.35 123.68 1r1t s TYR 99 Ca 0.00 -0.22 0.02 0.00 -0.37 0.00 0.00 57.07 56.49 1r1t s TYR 99 Cb -0.14 -1.66 -0.04 0.00 -0.40 0.00 0.00 41.96 39.72 1r1t s TYR 99 CO 0.02 0.13 0.25 0.71 -1.57 0.00 0.00 175.55 175.09 1r1t s TYR 100 N -0.58 3.49 0.15 2.71 1.51 0.85 -1.18 117.35 124.31 1r1t s TYR 100 Ca 0.08 0.17 -0.10 0.00 -1.01 0.00 0.00 57.07 56.21 1r1t s TYR 100 Cb -0.11 -1.70 0.00 0.00 -0.11 0.00 0.00 41.96 40.04 1r1t s TYR 100 CO 0.01 0.55 0.31 1.14 -1.11 0.00 0.00 175.55 176.45 1r1t s GLN 101 N -2.91 1.13 0.40 -0.62 -2.07 -0.50 -1.30 119.66 113.79 1r1t s GLN 101 Ca 0.35 -1.07 -0.26 0.00 -1.82 0.00 0.00 55.36 52.56 1r1t s GLN 101 Cb -0.12 0.40 -0.09 0.00 -1.09 0.00 0.00 33.01 32.11 1r1t s GLN 101 CO 0.28 -0.42 1.26 -0.51 -1.32 0.00 0.00 175.29 174.58 1r1t s LEU 102 N -2.93 4.22 0.28 2.60 1.43 -1.26 -0.65 118.68 122.36 1r1t s LEU 102 Ca 0.13 2.56 0.01 0.00 -1.03 0.00 0.00 54.13 55.79 1r1t s LEU 102 Cb 0.03 -3.93 0.66 0.00 0.03 0.00 0.00 46.19 42.97 1r1t s LEU 102 CO -0.03 -0.79 1.66 -0.61 0.23 0.00 0.00 176.35 176.81 1r1t h GLN 103 N 2.69 0.22 -3.25 1.70 5.75 -1.10 -3.41 115.11 117.71 1r1t h GLN 103 Ca -0.49 -0.01 -0.03 0.00 -0.15 0.00 0.00 58.65 57.97 1r1t h GLN 103 Cb 1.24 -0.05 -0.04 0.00 1.07 0.00 0.00 27.48 29.70 1r1t h GLN 103 CO 0.63 0.15 0.13 0.16 -2.65 0.00 0.00 178.83 177.25 1r1t s ASP 104 N -5.13 0.02 0.54 -0.69 1.47 -1.26 -4.84 116.67 106.78 1r1t s ASP 104 Ca -0.12 -0.98 0.32 0.00 1.18 0.00 0.00 52.55 52.95 1r1t s ASP 104 Cb 0.25 0.74 1.46 0.00 -0.34 0.00 0.00 42.92 45.04 1r1t s ASP 104 CO 0.77 -1.44 2.03 -0.74 0.68 0.00 0.00 175.17 176.47 1r1t h HIS 105 N 2.06 0.00 -0.60 2.11 -0.00 -2.00 -2.71 115.15 114.01 1r1t h HIS 105 Ca -0.26 0.00 -0.06 0.00 -0.00 0.00 0.00 60.37 60.05 1r1t h HIS 105 Cb 1.25 0.00 -0.03 0.00 -0.00 0.00 0.00 27.41 28.63 1r1t h HIS 105 CO 0.91 0.07 0.15 0.45 -0.00 0.00 0.00 177.93 179.51 1r1t h HIS 106 N 0.00 0.96 -0.60 5.26 3.86 -1.98 0.32 115.15 122.97 1r1t h HIS 106 Ca -0.00 -0.10 -0.06 0.00 -1.16 0.00 0.00 60.37 59.05 1r1t h HIS 106 Cb 0.44 -0.28 -0.02 0.00 1.06 0.00 0.00 27.41 28.61 1r1t h HIS 106 CO 0.00 0.80 0.13 0.82 0.86 0.00 0.00 177.93 180.54 1r1t h ILE 107 N 0.89 1.25 0.08 2.45 1.08 -1.89 0.12 117.51 121.50 1r1t h ILE 107 Ca 0.19 -0.94 -0.00 0.00 -0.39 0.00 0.00 64.86 63.73 1r1t h ILE 107 Cb 0.32 0.71 -0.00 0.00 -3.07 0.00 0.00 36.82 34.78 1r1t h ILE 107 CO -0.00 0.35 -0.06 0.58 -0.69 0.00 0.00 178.15 178.33 1r1t h VAL 108 N 0.88 0.86 -0.56 1.67 2.07 -1.39 -1.43 116.25 118.34 1r1t h VAL 108 Ca 0.19 0.00 -0.08 0.00 0.82 0.00 0.00 66.70 67.63 1r1t h VAL 108 Cb 0.38 0.86 -0.02 0.00 -1.52 0.00 0.00 31.29 30.99 1r1t h VAL 108 CO 0.01 0.00 0.04 0.00 0.02 0.00 0.00 177.57 177.64 1r1t h ALA 109 N 0.76 0.76 -0.17 1.67 0.00 -0.70 -1.53 119.26 120.05 1r1t h ALA 109 Ca -0.00 -0.28 -0.13 0.00 0.00 0.00 0.00 54.91 54.50 1r1t h ALA 109 Cb 0.14 -0.21 -0.01 0.00 0.00 0.00 0.00 17.79 17.70 1r1t h ALA 109 CO -0.00 0.55 -0.44 1.37 0.00 0.00 0.00 179.25 180.73 1r1t h LEU 110 N 0.86 0.43 -0.02 0.00 8.10 -0.73 -0.84 115.31 123.11 1r1t h LEU 110 Ca 0.17 -0.20 -0.00 0.00 0.11 0.00 0.00 57.88 57.96 1r1t h LEU 110 Cb 0.48 -0.12 -0.00 0.00 -0.44 0.00 0.00 40.66 40.58 1r1t h LEU 110 CO 0.02 0.82 0.01 0.22 -4.11 0.00 0.00 178.44 175.39 1r1t h TYR 111 N 0.33 0.04 -0.73 0.17 3.20 -1.10 -1.37 116.97 117.52 1r1t h TYR 111 Ca 0.03 -0.00 -0.06 0.00 3.14 0.00 0.00 58.73 61.83 1r1t h TYR 111 Cb 0.91 -0.01 -0.03 0.00 1.54 0.00 0.00 36.73 39.13 1r1t h TYR 111 CO 0.03 0.26 0.21 1.96 -1.64 0.00 0.00 178.16 178.98 1r1t h GLN 112 N -0.19 1.14 -0.13 1.82 4.20 -1.18 -1.93 115.11 118.84 1r1t h GLN 112 Ca 0.01 -0.25 -0.11 0.00 0.06 0.00 0.00 58.65 58.35 1r1t h GLN 112 Cb 0.24 -0.16 -0.01 0.00 0.30 0.00 0.00 27.48 27.85 1r1t h GLN 112 CO 0.00 0.98 -0.42 -0.91 -0.67 0.00 0.00 178.83 177.81 1r1t h ASN 113 N 1.08 0.30 -0.21 1.46 2.35 -1.12 -0.82 115.58 118.62 1r1t h ASN 113 Ca 0.23 -0.13 -0.06 0.00 -0.55 0.00 0.00 56.30 55.80 1r1t h ASN 113 Cb 0.33 -0.08 -0.01 0.00 0.05 0.00 0.00 38.32 38.61 1r1t h ASN 113 CO -0.00 0.69 -0.10 0.00 -1.65 0.00 0.00 177.43 176.36 1r1t h ALA 114 N 1.33 0.30 -0.56 -0.83 0.00 -1.00 -1.57 119.26 116.92 1r1t h ALA 114 Ca 0.02 -0.29 -0.03 0.00 0.00 0.00 0.00 54.91 54.61 1r1t h ALA 114 Cb 0.84 -0.07 -0.02 0.00 0.00 0.00 0.00 17.79 18.53 1r1t h ALA 114 CO 0.07 0.13 0.23 1.25 0.00 0.00 0.00 179.25 180.93 1r1t h LEU 115 N 0.14 0.77 -0.79 0.00 5.85 -1.25 -2.14 115.31 117.89 1r1t h LEU 115 Ca 0.05 -0.16 -0.01 0.00 0.84 0.00 0.00 57.88 58.60 1r1t h LEU 115 Cb 0.59 -0.20 -0.04 0.00 0.37 0.00 0.00 40.66 41.38 1r1t h LEU 115 CO 0.03 0.72 0.46 0.44 -0.34 0.00 0.00 178.44 179.75 1r1t h ASP 116 N 0.77 0.96 -0.30 1.25 3.32 -1.09 -2.65 116.42 118.68 1r1t h ASP 116 Ca 0.19 -0.08 0.03 0.00 0.02 0.00 0.00 57.03 57.19 1r1t h ASP 116 Cb 0.18 -0.24 -0.03 0.00 0.22 0.00 0.00 39.33 39.46 1r1t h ASP 116 CO -0.02 0.76 0.12 -0.74 -1.72 0.00 0.00 179.24 177.64 1r1t h HIS 117 N 1.09 0.22 0.00 4.55 -0.00 -0.93 -0.67 115.15 119.41 1r1t h HIS 117 Ca 0.28 0.01 0.00 0.00 -0.00 0.00 0.00 60.37 60.67 1r1t h HIS 117 Cb -0.02 -0.05 0.00 0.00 -0.00 0.00 0.00 27.41 27.34 1r1t h HIS 117 CO -0.00 0.11 0.00 1.28 -0.00 0.00 0.00 177.93 179.31 1r1t n LEU 118 N -5.00 0.00 0.00 0.26 4.77 -0.84 -4.70 117.00 111.49 1r1t n LEU 118 Ca -0.00 0.44 -0.03 0.00 -0.03 0.00 0.00 56.01 56.38 1r1t n LEU 118 Cb 0.09 -0.44 0.01 0.00 -2.33 0.00 0.00 43.42 40.75 1r1t n LEU 118 CO 0.29 -0.35 0.05 0.00 -1.33 0.00 0.00 177.39 176.05 1r1t n GLN 119 N -1.44 1.01 0.00 3.23 1.13 -0.26 -5.11 117.38 115.95 1r1t n GLN 119 Ca 0.02 -0.49 0.00 0.00 -1.94 0.00 0.00 57.00 54.59 1r1t n GLN 119 Cb 0.06 -0.02 0.00 0.00 0.11 0.00 0.00 30.24 30.39 1r1t n GLN 119 CO 0.00 0.00 0.00 -0.85 -1.44 0.00 0.00 177.06 174.77 1r1t n GLU 120 N -1.12 3.46 0.00 -1.09 0.28 -1.26 -5.02 120.64 115.89 1r1t n GLU 120 Ca 0.02 0.00 0.00 0.00 -0.16 0.00 0.00 57.16 57.02 1r1t n GLU 120 Cb 0.09 0.00 0.00 0.00 1.43 0.00 0.00 31.44 32.96 1r1t n GLU 120 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 177.13 176.97