#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1smy s GLU 3 N 0.00 3.71 0.02 0.00 2.02 -1.26 -5.03 118.70 118.16 1smy s GLU 3 Ca 0.00 0.09 -0.39 0.00 0.02 0.00 0.00 54.97 54.69 1smy s GLU 3 Cb 0.00 -3.00 -0.19 0.00 0.10 0.00 0.00 34.13 31.04 1smy s GLU 3 CO 0.00 0.57 1.15 -2.30 0.02 0.00 0.00 175.26 174.69 1smy n PRO 4 N 0.85 0.32 -2.68 0.39 -0.02 -1.26 -2.96 135.00 129.64 1smy n PRO 4 Ca -0.08 0.11 -0.09 0.00 -2.02 0.00 0.00 63.50 61.43 1smy n PRO 4 Cb 0.52 -1.65 -0.02 0.00 -0.02 0.00 0.00 33.50 32.33 1smy n PRO 4 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1smy n GLY 5 N 1.79 -0.06 0.38 -1.23 0.00 -1.26 -4.74 105.19 100.08 1smy n GLY 5 Ca 0.20 0.03 0.15 0.00 0.00 0.00 0.00 46.02 46.40 1smy n GLY 5 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 173.32 174.51 1smy h ILE 6 N 0.10 0.73 0.54 -0.61 6.09 -1.97 -0.51 117.51 121.88 1smy h ILE 6 Ca -0.16 -0.21 -0.03 0.00 -1.37 0.00 0.00 64.86 63.09 1smy h ILE 6 Cb 0.35 0.06 0.01 0.00 0.47 0.00 0.00 36.82 37.70 1smy h ILE 6 CO 0.19 0.11 -0.26 0.44 -3.07 0.00 0.00 178.15 175.57 1smy h ASP 7 N 0.62 -0.61 -0.95 2.19 3.32 -1.89 -0.53 116.42 118.58 1smy h ASP 7 Ca 0.51 -0.03 0.28 0.00 0.02 0.00 0.00 57.03 57.80 1smy h ASP 7 Cb 0.95 0.16 -0.14 0.00 0.22 0.00 0.00 39.33 40.52 1smy h ASP 7 CO -0.26 -0.35 0.42 0.11 -1.72 0.00 0.00 179.24 177.44 1smy h LYS 8 N -0.85 0.28 0.36 3.56 1.57 -1.54 0.41 116.57 120.36 1smy h LYS 8 Ca -0.07 -0.02 -0.02 0.00 -1.87 0.00 0.00 60.65 58.67 1smy h LYS 8 Cb 0.60 -0.06 0.00 0.00 0.08 0.00 0.00 32.23 32.85 1smy h LYS 8 CO 0.12 0.18 -0.17 -0.07 -0.57 0.00 0.00 179.45 178.94 1smy h LEU 9 N 0.29 -0.41 -1.67 2.94 3.38 -0.76 -2.84 115.31 116.23 1smy h LEU 9 Ca 0.65 -0.11 0.22 0.00 0.09 0.00 0.00 57.88 58.72 1smy h LEU 9 Cb 1.39 0.11 -0.06 0.00 0.09 0.00 0.00 40.66 42.19 1smy h LEU 9 CO -0.62 -0.12 0.60 -0.26 0.09 0.00 0.00 178.44 178.13 1smy h PHE 10 N -0.71 0.36 0.00 1.13 0.05 0.66 0.88 116.94 119.31 1smy h PHE 10 Ca -0.05 0.01 -0.10 0.00 3.82 0.00 0.00 57.97 61.65 1smy h PHE 10 Cb 0.50 -0.11 -0.01 0.00 2.00 0.00 0.00 35.95 38.32 1smy h PHE 10 CO 0.00 0.09 -0.46 0.78 -0.18 0.00 0.00 178.31 178.54 1smy h GLY 11 N 0.27 0.00 0.90 -1.45 0.00 -0.93 -3.05 103.07 98.82 1smy h GLY 11 Ca 0.45 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.78 1smy h GLY 11 CO -0.12 0.00 0.00 -0.13 0.00 0.00 0.00 176.54 176.29 1smy n MET 12 N -3.49 0.89 -4.34 4.80 0.00 0.30 -4.80 117.12 110.49 1smy n MET 12 Ca 0.00 0.00 -0.23 0.00 0.00 0.00 0.00 57.70 57.47 1smy n MET 12 Cb 0.59 -1.45 -0.12 0.00 0.00 0.00 0.00 33.22 32.24 1smy n MET 12 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 175.97 176.11 1smy s VAL 13 N -2.00 1.90 0.02 1.12 -7.23 -1.15 -5.02 120.40 108.04 1smy s VAL 13 Ca 0.39 -1.83 0.16 0.00 -1.81 0.00 0.00 61.98 58.89 1smy s VAL 13 Cb 0.18 -1.82 0.07 0.00 0.56 0.00 0.00 36.38 35.36 1smy s VAL 13 CO 0.30 -0.20 1.56 -2.24 -0.31 0.00 0.00 175.10 174.21 1smy h ASP 14 N 3.49 0.00 -3.69 4.85 2.03 -1.87 -3.45 116.42 117.78 1smy h ASP 14 Ca -0.44 0.00 -0.22 0.00 -0.73 0.00 0.00 57.03 55.64 1smy h ASP 14 Cb 1.20 0.00 -0.28 0.00 -0.83 0.00 0.00 39.33 39.41 1smy h ASP 14 CO 0.47 0.50 -0.62 -0.55 -1.03 0.00 0.00 179.24 178.01 1smy s SER 15 N -6.48 -0.09 0.15 4.15 0.15 -1.26 -5.06 113.70 105.26 1smy s SER 15 Ca 0.02 0.19 -0.30 0.00 0.70 0.00 0.00 55.95 56.56 1smy s SER 15 Cb 0.09 0.17 -0.06 0.00 -1.71 0.00 0.00 66.02 64.51 1smy s SER 15 CO 0.73 -0.06 1.55 0.50 1.20 0.00 0.00 173.24 177.16 1smy h LYS 16 N 6.31 -0.27 0.00 5.44 3.64 -1.87 0.42 116.57 130.24 1smy h LYS 16 Ca -0.29 0.02 -0.00 0.00 -1.27 0.00 0.00 60.65 59.10 1smy h LYS 16 Cb 1.19 0.06 -0.00 0.00 -0.41 0.00 0.00 32.23 33.07 1smy h LYS 16 CO 0.45 -0.18 -0.02 1.88 -2.27 0.00 0.00 179.45 179.30 1smy h TYR 17 N -0.28 0.00 -0.27 1.91 0.05 -2.00 -2.39 116.97 113.98 1smy h TYR 17 Ca 0.12 0.00 -0.07 0.00 0.05 0.00 0.00 58.73 58.83 1smy h TYR 17 Cb 0.56 0.00 -0.01 0.00 1.01 0.00 0.00 36.73 38.29 1smy h TYR 17 CO -0.77 0.02 -0.11 -0.09 -1.05 0.00 0.00 178.16 176.16 1smy h ARG 18 N 0.00 0.56 -0.36 4.88 2.43 -1.33 -3.11 114.38 117.45 1smy h ARG 18 Ca -0.00 -0.23 0.07 0.00 -0.81 0.00 0.00 59.98 59.01 1smy h ARG 18 Cb 0.10 -0.02 -0.09 0.00 -0.42 0.00 0.00 29.97 29.54 1smy h ARG 18 CO 0.00 0.79 -0.34 1.25 -1.51 0.00 0.00 179.97 180.17 1smy h LEU 19 N 0.30 -1.10 -1.44 3.80 5.85 -1.29 0.72 115.31 122.15 1smy h LEU 19 Ca 0.06 0.19 0.18 0.00 0.84 0.00 0.00 57.88 59.15 1smy h LEU 19 Cb 0.61 0.51 -0.07 0.00 0.37 0.00 0.00 40.66 42.08 1smy h LEU 19 CO 0.04 -0.33 0.58 0.74 -0.34 0.00 0.00 178.44 179.13 1smy h THR 20 N -0.28 0.73 -0.24 1.05 2.02 -1.59 -1.46 112.91 113.13 1smy h THR 20 Ca 0.16 -0.17 -0.08 0.00 0.77 0.00 0.00 66.41 67.09 1smy h THR 20 Cb 0.54 0.20 -0.01 0.00 -1.74 0.00 0.00 68.15 67.15 1smy h THR 20 CO -0.52 0.09 -0.16 0.58 0.37 0.00 0.00 175.52 175.88 1smy h VAL 21 N 0.49 1.31 0.81 3.16 2.07 -0.81 -2.28 116.25 120.99 1smy h VAL 21 Ca 0.46 -1.27 -0.04 0.00 0.82 0.00 0.00 66.70 66.67 1smy h VAL 21 Cb 1.02 1.61 0.00 0.00 -1.52 0.00 0.00 31.29 32.40 1smy h VAL 21 CO -0.19 0.40 -0.46 0.58 0.02 0.00 0.00 177.57 177.92 1smy h VAL 22 N 0.25 0.00 -0.77 2.57 2.07 -0.58 -0.34 116.25 119.45 1smy h VAL 22 Ca 0.05 0.00 0.15 0.00 0.82 0.00 0.00 66.70 67.72 1smy h VAL 22 Cb 0.68 0.00 -0.10 0.00 -1.52 0.00 0.00 31.29 30.36 1smy h VAL 22 CO 0.04 0.00 0.31 1.62 0.02 0.00 0.00 177.57 179.56 1smy h VAL 23 N -1.17 0.64 0.53 2.57 3.04 -1.49 0.49 116.25 120.87 1smy h VAL 23 Ca -0.11 -0.15 -0.02 0.00 -1.01 0.00 0.00 66.70 65.41 1smy h VAL 23 Cb 0.93 0.16 -0.01 0.00 -2.01 0.00 0.00 31.29 30.36 1smy h VAL 23 CO 0.13 0.08 -0.41 0.00 -1.01 0.00 0.00 177.57 176.36 1smy h ALA 24 N 1.56 -1.14 -0.78 3.17 0.00 -1.22 0.42 119.26 121.26 1smy h ALA 24 Ca 0.43 -0.18 0.13 0.00 0.00 0.00 0.00 54.91 55.28 1smy h ALA 24 Cb 0.66 0.59 -0.06 0.00 0.00 0.00 0.00 17.79 18.98 1smy h ALA 24 CO -0.41 -1.14 0.52 0.87 0.00 0.00 0.00 179.25 179.08 1smy h LYS 25 N -0.91 0.56 0.47 0.00 1.57 -0.43 0.17 116.57 117.99 1smy h LYS 25 Ca -0.07 -0.03 -0.02 0.00 -1.87 0.00 0.00 60.65 58.65 1smy h LYS 25 Cb 0.76 -0.13 0.00 0.00 0.08 0.00 0.00 32.23 32.94 1smy h LYS 25 CO 0.01 0.37 -0.22 -0.09 -0.57 0.00 0.00 179.45 178.95 1smy h ARG 26 N 0.58 -0.60 -0.73 3.15 9.65 0.61 -2.31 114.38 124.72 1smy h ARG 26 Ca 0.38 0.04 0.15 0.00 -1.10 0.00 0.00 59.98 59.45 1smy h ARG 26 Cb 0.67 0.14 -0.05 0.00 -1.39 0.00 0.00 29.97 29.34 1smy h ARG 26 CO -0.14 -0.33 0.49 0.00 2.80 0.00 0.00 179.97 182.79 1smy h ALA 27 N -0.32 2.15 0.14 2.80 0.00 0.91 0.11 119.26 125.05 1smy h ALA 27 Ca -0.06 -0.00 -0.00 0.00 0.00 0.00 0.00 54.91 54.84 1smy h ALA 27 Cb 0.55 -0.05 -0.01 0.00 0.00 0.00 0.00 17.79 18.28 1smy h ALA 27 CO 0.11 -0.35 -0.14 1.96 0.00 0.00 0.00 179.25 180.82 1smy h GLN 28 N 0.38 -0.28 0.00 0.00 4.20 -0.19 -2.56 115.11 116.67 1smy h GLN 28 Ca 0.36 0.02 0.00 0.00 0.06 0.00 0.00 58.65 59.09 1smy h GLN 28 Cb 0.86 0.06 0.00 0.00 0.30 0.00 0.00 27.48 28.71 1smy h GLN 28 CO -0.11 -0.19 0.00 -0.56 -0.67 0.00 0.00 178.83 177.31 1smy h GLN 29 N -0.29 0.00 0.00 1.46 3.07 -1.09 -1.48 115.11 116.78 1smy h GLN 29 Ca -0.02 0.00 0.00 0.00 0.09 0.00 0.00 58.65 58.72 1smy h GLN 29 Cb 0.25 0.00 0.00 0.00 0.08 0.00 0.00 27.48 27.81 1smy h GLN 29 CO -0.02 0.00 0.00 -0.11 0.09 0.00 0.00 178.83 178.79 1smy n LEU 30 N -2.43 0.00 -0.00 0.06 7.94 0.36 -3.29 117.00 119.63 1smy n LEU 30 Ca 0.01 0.38 -0.02 0.00 -1.11 0.00 0.00 56.01 55.26 1smy n LEU 30 Cb 0.18 -0.38 -0.01 0.00 0.53 0.00 0.00 43.42 43.74 1smy n LEU 30 CO 0.18 -0.12 -0.16 -0.11 -1.11 0.00 0.00 177.39 176.07 1smy n LEU 31 N -1.38 0.91 0.00 -1.96 7.94 -0.61 -3.69 117.00 118.22 1smy n LEU 31 Ca 0.08 0.14 0.00 0.00 -1.11 0.00 0.00 56.01 55.11 1smy n LEU 31 Cb 0.20 -0.38 0.00 0.00 0.53 0.00 0.00 43.42 43.77 1smy n LEU 31 CO 0.17 -0.55 0.32 0.54 -1.11 0.00 0.00 177.39 176.77 1smy n ARG 32 N -3.37 0.00 0.00 1.96 1.74 -0.89 -0.15 116.66 115.96 1smy n ARG 32 Ca -0.03 0.65 0.00 0.00 -0.77 0.00 0.00 57.85 57.69 1smy n ARG 32 Cb 0.13 -1.06 0.00 0.00 -1.02 0.00 0.00 32.46 30.51 1smy n ARG 32 CO 0.00 0.00 0.00 0.72 -1.52 0.00 0.00 177.63 176.83 1smy n HIS 33 N -2.01 0.00 0.00 -1.55 8.25 -1.21 -4.78 115.22 113.92 1smy n HIS 33 Ca 0.00 -0.02 0.00 0.00 -0.26 0.00 0.00 57.72 57.44 1smy n HIS 33 Cb 0.00 -0.05 0.00 0.00 1.12 0.00 0.00 29.99 31.06 1smy n HIS 33 CO 0.00 0.00 0.00 0.41 0.64 0.00 0.00 176.34 177.39 1smy n GLY 34 N 0.37 1.19 0.09 -1.41 0.00 0.79 -4.54 105.19 101.68 1smy n GLY 34 Ca 0.00 -1.63 0.13 0.00 0.00 0.00 0.00 46.02 44.53 1smy n GLY 34 CO 0.00 0.00 0.00 0.33 0.00 0.00 0.00 173.32 173.65 1smy n PHE 35 N 1.33 0.77 -0.04 1.61 7.35 -1.24 -3.56 117.46 123.67 1smy n PHE 35 Ca 0.00 0.22 -0.06 0.00 -0.76 0.00 0.00 57.45 56.85 1smy n PHE 35 Cb 0.00 -0.86 0.03 0.00 0.35 0.00 0.00 39.48 39.00 1smy n PHE 35 CO 0.00 0.00 0.00 1.63 -0.76 0.00 0.00 176.76 177.63 1smy n LYS 36 N -2.13 1.31 -1.06 -4.13 4.76 -1.26 -4.08 118.16 111.57 1smy n LYS 36 Ca 0.06 -0.67 -0.12 0.00 -2.87 0.00 0.00 58.31 54.71 1smy n LYS 36 Cb 0.42 -1.26 0.25 0.00 -1.84 0.00 0.00 35.03 32.60 1smy n LYS 36 CO 0.00 0.00 0.00 0.09 -1.37 0.00 0.00 177.40 176.12 1smy n ASN 37 N 0.54 4.39 -4.90 4.39 4.13 -1.23 -4.99 115.26 117.59 1smy n ASN 37 Ca 0.13 -3.30 -0.28 0.00 1.68 0.00 0.00 54.58 52.81 1smy n ASN 37 Cb 0.65 -0.77 -0.01 0.00 -1.54 0.00 0.00 39.78 38.11 1smy n ASN 37 CO 0.00 0.00 0.00 0.28 0.28 0.00 0.00 177.26 177.82 1smy s THR 38 N -2.97 4.89 -1.93 3.41 -1.32 -1.26 -4.96 115.64 111.49 1smy s THR 38 Ca 0.53 0.29 0.21 0.00 -1.21 0.00 0.00 61.69 61.51 1smy s THR 38 Cb 0.44 -3.83 0.01 0.00 -1.51 0.00 0.00 72.50 67.60 1smy s THR 38 CO 0.12 -0.74 1.03 1.33 -2.21 0.00 0.00 174.62 174.15 1smy n VAL 39 N -1.96 0.00 -3.73 5.08 0.24 -1.26 -4.89 118.33 111.82 1smy n VAL 39 Ca 0.01 -0.30 -0.16 0.00 -2.04 0.00 0.00 64.34 61.85 1smy n VAL 39 Cb 0.55 1.26 -0.16 0.00 -1.47 0.00 0.00 33.84 34.02 1smy n VAL 39 CO 0.00 0.00 0.00 -1.48 -2.14 0.00 0.00 176.83 173.21 1smy s LEU 40 N -2.29 0.58 0.36 1.34 0.05 -1.26 -5.04 118.68 112.42 1smy s LEU 40 Ca 0.18 0.20 0.00 0.00 0.05 0.00 0.00 54.13 54.55 1smy s LEU 40 Cb 0.17 0.14 0.00 0.00 -2.05 0.00 0.00 46.19 44.45 1smy s LEU 40 CO 0.50 -0.18 0.00 1.21 -0.55 0.00 0.00 176.35 177.33 1smy n GLU 41 N 4.58 0.00 0.00 1.48 4.07 -1.26 -4.93 120.64 124.58 1smy n GLU 41 Ca -0.19 0.00 0.00 0.00 -0.06 0.00 0.00 57.16 56.91 1smy n GLU 41 Cb 0.51 0.00 0.00 0.00 -0.06 0.00 0.00 31.44 31.89 1smy n GLU 41 CO 0.00 0.00 0.00 -2.30 -0.06 0.00 0.00 177.13 174.77 1smy n PRO 42 N -3.28 0.00 0.00 5.31 -0.02 -1.26 -4.33 135.00 131.41 1smy n PRO 42 Ca 0.00 0.00 0.00 0.00 -2.02 0.00 0.00 63.50 61.48 1smy n PRO 42 Cb 0.00 -0.00 0.00 0.00 -0.02 0.00 0.00 33.50 33.48 1smy n PRO 42 CO 0.00 0.00 0.00 -0.85 1.98 0.00 0.00 175.50 176.63 1smy n GLU 43 N 0.00 0.00 -2.90 -0.52 0.28 -1.26 -4.80 120.64 111.43 1smy n GLU 43 Ca 0.00 0.00 -0.43 0.00 -0.16 0.00 0.00 57.16 56.57 1smy n GLU 43 Cb 0.00 0.00 -0.04 0.00 1.43 0.00 0.00 31.44 32.83 1smy n GLU 43 CO 0.00 0.00 0.00 -1.21 -0.16 0.00 0.00 177.13 175.76 1smy s GLU 44 N 0.00 3.20 0.35 3.44 2.02 -1.26 -4.98 118.70 121.47 1smy s GLU 44 Ca 0.00 -1.08 0.05 0.00 0.02 0.00 0.00 54.97 53.96 1smy s GLU 44 Cb 0.00 -4.37 -0.03 0.00 0.10 0.00 0.00 34.13 29.83 1smy s GLU 44 CO 0.00 -1.77 0.19 1.03 0.02 0.00 0.00 175.26 174.73 1smy s ARG 45 N 3.61 1.78 0.09 1.61 1.81 -1.26 -4.98 118.95 121.62 1smy s ARG 45 Ca 0.23 -2.06 -0.10 0.00 -1.72 0.00 0.00 55.73 52.08 1smy s ARG 45 Cb -0.15 -0.14 -0.06 0.00 -0.45 0.00 0.00 34.95 34.14 1smy s ARG 45 CO 0.06 -0.54 0.17 -2.30 -0.68 0.00 0.00 175.30 172.01 1smy n PRO 46 N -0.73 0.00 -3.54 3.54 -0.02 -1.26 -5.03 135.00 127.97 1smy n PRO 46 Ca 0.01 0.00 -0.16 0.00 -2.02 0.00 0.00 63.50 61.33 1smy n PRO 46 Cb 0.64 -0.38 -0.06 0.00 -0.02 0.00 0.00 33.50 33.69 1smy n PRO 46 CO 0.00 0.00 0.00 -1.59 1.98 0.00 0.00 175.50 175.89 1smy s LYS 47 N -0.38 0.94 0.48 -0.52 -2.85 -1.26 -4.22 119.74 111.93 1smy s LYS 47 Ca 0.24 0.29 0.02 0.00 -1.00 0.00 0.00 55.97 55.52 1smy s LYS 47 Cb -0.33 0.44 -0.01 0.00 -2.06 0.00 0.00 37.83 35.87 1smy s LYS 47 CO 0.21 -0.28 0.06 1.41 0.10 0.00 0.00 175.35 176.86 1smy s MET 48 N -1.03 2.12 0.00 1.78 1.75 -1.26 -4.80 119.30 117.85 1smy s MET 48 Ca -0.08 -2.34 0.02 0.00 -1.25 0.00 0.00 55.69 52.04 1smy s MET 48 Cb -0.01 -1.12 0.01 0.00 2.84 0.00 0.00 34.83 36.55 1smy s MET 48 CO 0.07 -0.45 0.47 1.04 -0.65 0.00 0.00 175.02 175.51 1smy n GLN 49 N -1.15 0.53 0.28 4.11 3.00 -1.26 -4.06 117.38 118.84 1smy n GLN 49 Ca -0.15 -0.50 0.16 0.00 -0.01 0.00 0.00 57.00 56.50 1smy n GLN 49 Cb 0.66 -0.95 0.82 0.00 0.00 0.00 0.00 30.24 30.77 1smy n GLN 49 CO 0.00 0.00 0.00 1.15 0.00 0.00 0.00 177.06 178.21 1smy h THR 50 N 0.28 0.34 -2.17 5.09 2.02 -2.01 -3.44 112.91 113.02 1smy h THR 50 Ca 0.00 -0.41 0.22 0.00 0.77 0.00 0.00 66.41 66.99 1smy h THR 50 Cb 0.07 1.30 -0.07 0.00 -1.74 0.00 0.00 68.15 67.71 1smy h THR 50 CO 0.00 0.07 0.64 -1.48 0.37 0.00 0.00 175.52 175.12 1smy s LEU 51 N -6.85 -0.07 0.00 2.58 0.05 -1.26 -4.99 118.68 108.13 1smy s LEU 51 Ca -0.03 -0.41 0.00 0.00 0.05 0.00 0.00 54.13 53.74 1smy s LEU 51 Cb 0.12 1.88 0.00 0.00 -2.05 0.00 0.00 46.19 46.14 1smy s LEU 51 CO 0.54 -0.74 0.51 -0.62 -0.55 0.00 0.00 176.35 175.50 1smy n GLU 52 N -0.59 0.88 0.00 1.48 -0.58 -1.26 -4.47 120.64 116.10 1smy n GLU 52 Ca -0.05 0.00 0.00 0.00 -0.42 0.00 0.00 57.16 56.69 1smy n GLU 52 Cb 0.61 -1.37 0.00 0.00 -0.57 0.00 0.00 31.44 30.10 1smy n GLU 52 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06 1smy n GLY 53 N 0.15 -0.29 0.00 0.62 0.00 -1.26 -2.94 105.19 101.47 1smy n GLY 53 Ca 0.00 0.00 0.07 0.00 0.00 0.00 0.00 46.02 46.09 1smy n GLY 53 CO 0.00 0.00 0.00 -0.10 0.00 0.00 0.00 173.32 173.22 1smy n LEU 54 N -1.28 0.00 0.00 0.99 0.00 -1.26 -2.59 117.00 112.86 1smy n LEU 54 Ca 0.00 0.19 0.02 0.00 0.00 0.00 0.00 56.01 56.22 1smy n LEU 54 Cb 0.19 -0.19 0.10 0.00 0.00 0.00 0.00 43.42 43.52 1smy n LEU 54 CO 0.00 -0.10 0.53 0.49 0.00 0.00 0.00 177.39 178.31 1smy n PHE 55 N -1.19 0.00 -0.03 1.96 0.99 -1.15 -3.93 117.46 114.11 1smy n PHE 55 Ca 0.08 0.00 -0.07 0.00 -0.00 0.00 0.00 57.45 57.46 1smy n PHE 55 Cb 0.09 -0.41 -0.02 0.00 -1.00 0.00 0.00 39.48 38.13 1smy n PHE 55 CO 0.00 0.00 0.00 -0.25 -0.00 0.00 0.00 176.76 176.51 1smy n ASP 56 N -1.41 1.20 -1.25 4.37 8.00 -1.07 -5.05 116.55 121.35 1smy n ASP 56 Ca 0.01 0.19 -0.06 0.00 0.71 0.00 0.00 54.79 55.65 1smy n ASP 56 Cb 0.04 -0.44 -0.03 0.00 -0.02 0.00 0.00 41.12 40.67 1smy n ASP 56 CO 0.00 0.00 0.00 -0.90 -0.39 0.00 0.00 177.20 175.91 1smy n ASP 57 N -3.75 -1.01 0.00 -2.24 5.68 -1.25 -4.93 116.55 109.05 1smy n ASP 57 Ca -0.13 -1.91 0.00 0.00 -0.50 0.00 0.00 54.79 52.26 1smy n ASP 57 Cb 0.40 0.34 0.00 0.00 -1.14 0.00 0.00 41.12 40.72 1smy n ASP 57 CO 0.00 0.00 0.00 -2.65 -1.33 0.00 0.00 177.20 173.22 1smy n PRO 58 N -0.25 0.00 -3.34 0.11 -0.02 -1.26 -4.76 135.00 125.48 1smy n PRO 58 Ca -0.24 0.00 -0.39 0.00 -2.02 0.00 0.00 63.50 60.85 1smy n PRO 58 Cb 0.70 -0.30 -0.08 0.00 -0.02 0.00 0.00 33.50 33.80 1smy n PRO 58 CO 0.00 0.00 0.00 1.21 1.98 0.00 0.00 175.50 178.69 1smy s ASN 59 N -1.75 6.40 0.01 2.55 3.04 -1.26 -5.00 114.94 118.92 1smy s ASN 59 Ca 0.00 0.47 -0.18 0.00 0.04 0.00 0.00 52.86 53.19 1smy s ASN 59 Cb 0.00 -2.24 -0.10 0.00 -1.54 0.00 0.00 41.25 37.37 1smy s ASN 59 CO 0.00 -0.16 0.94 0.00 -3.04 0.00 0.00 177.10 174.84 1smy h ALA 60 N 7.75 -0.85 0.00 1.71 0.00 -1.93 -3.27 119.26 122.67 1smy h ALA 60 Ca -0.33 -0.14 -0.02 0.00 0.00 0.00 0.00 54.91 54.42 1smy h ALA 60 Cb 1.16 0.25 -0.00 0.00 0.00 0.00 0.00 17.79 19.20 1smy h ALA 60 CO 0.70 -0.80 -0.08 1.05 0.00 0.00 0.00 179.25 180.12 1smy h GLU 61 N -0.89 0.00 0.00 0.00 -0.00 -1.89 -0.46 114.58 111.34 1smy h GLU 61 Ca -0.07 0.00 0.00 0.00 -0.00 0.00 0.00 59.36 59.29 1smy h GLU 61 Cb 0.50 0.00 0.00 0.00 -0.00 0.00 0.00 28.75 29.25 1smy h GLU 61 CO 0.11 0.08 0.00 2.41 -0.00 0.00 0.00 179.01 181.61 1smy n THR 62 N -3.94 1.35 -0.11 -1.06 -1.04 -1.23 -1.53 114.28 106.73 1smy n THR 62 Ca -0.02 0.50 -0.21 0.00 -2.04 0.00 0.00 64.05 62.27 1smy n THR 62 Cb 0.17 -1.45 -0.10 0.00 -1.82 0.00 0.00 70.33 67.13 1smy n THR 62 CO 0.00 0.00 0.00 0.79 -0.64 0.00 0.00 175.07 175.22 1smy n TRP 63 N -1.86 0.89 -0.26 -1.42 7.02 -0.20 -3.31 117.44 118.30 1smy n TRP 63 Ca 0.00 0.39 0.07 0.00 -1.02 0.00 0.00 57.50 56.94 1smy n TRP 63 Cb 0.07 -1.06 0.20 0.00 -2.42 0.00 0.00 31.31 28.10 1smy n TRP 63 CO 0.00 0.00 0.00 0.00 -2.02 0.00 0.00 177.69 175.67 1smy h ALA 64 N -0.60 0.98 -0.07 6.99 0.00 -1.07 0.22 119.26 125.71 1smy h ALA 64 Ca -0.36 0.20 -0.02 0.00 0.00 0.00 0.00 54.91 54.73 1smy h ALA 64 Cb 1.27 0.29 -0.00 0.00 0.00 0.00 0.00 17.79 19.35 1smy h ALA 64 CO -0.22 -0.38 -0.04 0.52 0.00 0.00 0.00 179.25 179.13 1smy h MET 65 N 0.22 0.15 -0.35 0.00 2.86 -1.47 0.14 114.93 116.48 1smy h MET 65 Ca 0.44 -0.07 0.10 0.00 -2.06 0.00 0.00 59.70 58.11 1smy h MET 65 Cb 0.79 -0.00 -0.01 0.00 0.06 0.00 0.00 31.60 32.44 1smy h MET 65 CO -0.57 0.55 0.35 -0.22 1.06 0.00 0.00 176.91 178.07 1smy h LYS 66 N -0.25 0.00 0.00 1.72 1.63 -1.14 0.17 116.57 118.70 1smy h LYS 66 Ca 0.01 0.00 -0.03 0.00 -0.85 0.00 0.00 60.65 59.78 1smy h LYS 66 Cb 0.51 0.00 -0.00 0.00 -0.60 0.00 0.00 32.23 32.14 1smy h LYS 66 CO 0.01 0.00 -0.34 0.93 -3.45 0.00 0.00 179.45 176.60 1smy h GLU 67 N 0.00 0.00 -0.20 1.90 5.08 -0.41 -3.37 114.58 117.58 1smy h GLU 67 Ca 0.17 0.00 0.06 0.00 -1.00 0.00 0.00 59.36 58.58 1smy h GLU 67 Cb 0.86 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 30.11 1smy h GLU 67 CO -0.00 0.31 0.29 1.25 -1.00 0.00 0.00 179.01 179.86 1smy h LEU 68 N -1.00 0.00 -1.19 1.33 5.85 -0.05 0.57 115.31 120.81 1smy h LEU 68 Ca -0.05 0.00 -0.06 0.00 0.84 0.00 0.00 57.88 58.61 1smy h LEU 68 Cb 0.51 0.00 -0.01 0.00 0.37 0.00 0.00 40.66 41.53 1smy h LEU 68 CO -0.03 0.00 -0.30 0.25 -0.34 0.00 0.00 178.44 178.02 1smy h LEU 69 N 0.00 0.00-10.54 2.25 6.46 -0.84 -3.43 115.31 109.21 1smy h LEU 69 Ca 0.10 0.00 -0.46 0.00 -0.12 0.00 0.00 57.88 57.40 1smy h LEU 69 Cb 0.68 0.00 0.07 0.00 -0.73 0.00 0.00 40.66 40.68 1smy h LEU 69 CO -0.00 0.30 0.19 -0.89 -0.62 0.00 0.00 178.44 177.42 1smy s THR 70 N -3.80 2.52 -0.75 1.05 2.01 0.20 -5.01 115.64 111.86 1smy s THR 70 Ca -0.01 -0.27 -0.02 0.00 0.31 0.00 0.00 61.69 61.70 1smy s THR 70 Cb 0.12 -3.07 0.36 0.00 0.01 0.00 0.00 72.50 69.92 1smy s THR 70 CO 0.66 -0.07 2.08 0.61 -0.69 0.00 0.00 174.62 177.21 1smy n GLY 71 N -2.81 5.51 0.10 4.40 0.00 -1.26 -4.51 105.19 106.62 1smy n GLY 71 Ca 0.07 -2.35 -0.13 0.00 0.00 0.00 0.00 46.02 43.62 1smy n GLY 71 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1smy n ARG 72 N -0.54 0.70 -1.76 1.61 1.74 -1.26 -5.02 116.66 112.12 1smy n ARG 72 Ca 0.56 0.09 -0.29 0.00 -0.77 0.00 0.00 57.85 57.44 1smy n ARG 72 Cb 0.40 -1.42 0.11 0.00 -1.02 0.00 0.00 32.46 30.53 1smy n ARG 72 CO 0.00 0.00 0.00 -0.51 -1.52 0.00 0.00 177.63 175.60 1smy s LEU 73 N -6.00 2.31 -0.12 0.55 1.43 -1.26 -5.09 118.68 110.50 1smy s LEU 73 Ca -0.24 0.82 -0.04 0.00 -1.03 0.00 0.00 54.13 53.64 1smy s LEU 73 Cb 0.07 -3.21 0.06 0.00 0.03 0.00 0.00 46.19 43.13 1smy s LEU 73 CO 0.52 -2.21 0.23 -0.69 0.23 0.00 0.00 176.35 174.42 1smy s VAL 74 N -3.48 -0.36 -0.04 -1.59 1.01 -1.26 -5.10 120.40 109.58 1smy s VAL 74 Ca 0.63 0.29 0.06 0.00 0.00 0.00 0.00 61.98 62.96 1smy s VAL 74 Cb -0.12 -0.40 -0.02 0.00 0.00 0.00 0.00 36.38 35.84 1smy s VAL 74 CO 0.51 0.11 -0.21 0.72 0.00 0.00 0.00 175.10 176.23 1smy s PHE 75 N 2.37 2.50 0.31 5.22 -0.12 -1.26 -5.09 117.98 121.92 1smy s PHE 75 Ca 0.02 -0.42 -0.09 0.00 -0.05 0.00 0.00 56.93 56.39 1smy s PHE 75 Cb -0.12 -1.58 0.01 0.00 -0.63 0.00 0.00 43.02 40.70 1smy s PHE 75 CO -0.08 -0.01 0.54 0.20 -0.05 0.00 0.00 175.22 175.82 1smy s GLY 76 N -0.50 0.89 0.08 1.99 0.00 -1.26 -5.04 107.32 103.48 1smy s GLY 76 Ca 0.06 -1.11 -0.07 0.00 0.00 0.00 0.00 44.72 43.60 1smy s GLY 76 CO 0.01 -0.72 1.15 -2.09 0.00 0.00 0.00 173.10 171.45 1smy h GLU 77 N 2.14 0.37 -1.50 2.90 4.22 -2.03 -3.41 114.58 117.28 1smy h GLU 77 Ca -0.28 -0.56 -0.28 0.00 0.08 0.00 0.00 59.36 58.32 1smy h GLU 77 Cb 1.25 0.20 -0.24 0.00 0.50 0.00 0.00 28.75 30.45 1smy h GLU 77 CO 0.38 1.24 -0.63 -0.80 -2.18 0.00 0.00 179.01 177.02 1smy s ASN 78 N -7.23 -0.29 -0.26 1.04 0.01 -1.26 -5.01 114.94 101.94 1smy s ASN 78 Ca -0.06 -1.84 -0.15 0.00 -0.71 0.00 0.00 52.86 50.10 1smy s ASN 78 Cb 0.07 1.12 -0.13 0.00 0.41 0.00 0.00 41.25 42.72 1smy s ASN 78 CO 0.89 -0.14 -0.26 0.18 -1.51 0.00 0.00 177.10 176.26 1smy n LEU 79 N 3.43 1.94 -4.08 0.60 4.32 -1.26 -4.99 117.00 116.96 1smy n LEU 79 Ca 0.18 0.36 -0.25 0.00 -0.02 0.00 0.00 56.01 56.28 1smy n LEU 79 Cb 0.52 -0.84 -0.16 0.00 -1.62 0.00 0.00 43.42 41.32 1smy n LEU 79 CO 0.03 0.45 -0.48 -0.69 -1.22 0.00 0.00 177.39 175.48 1smy s VAL 80 N -2.51 1.24 -0.31 4.08 1.01 -1.26 -5.09 120.40 117.56 1smy s VAL 80 Ca -0.36 -0.59 -0.38 0.00 0.00 0.00 0.00 61.98 60.65 1smy s VAL 80 Cb 0.12 -1.09 -0.13 0.00 0.00 0.00 0.00 36.38 35.28 1smy s VAL 80 CO 0.50 0.37 2.00 -2.65 0.00 0.00 0.00 175.10 175.31 1smy n PRO 81 N 3.39 1.13 -0.04 2.72 -0.02 -1.26 -4.85 135.00 136.07 1smy n PRO 81 Ca -0.20 0.37 -0.01 0.00 -2.02 0.00 0.00 63.50 61.64 1smy n PRO 81 Cb 0.53 -2.28 -0.01 0.00 -0.02 0.00 0.00 33.50 31.72 1smy n PRO 81 CO 0.00 0.00 0.00 -0.85 1.98 0.00 0.00 175.50 176.63 1smy n GLU 82 N 6.99 -0.05 0.00 -0.52 0.00 -1.26 -2.11 120.64 123.69 1smy n GLU 82 Ca 0.35 0.17 -0.17 0.00 0.00 0.00 0.00 57.16 57.50 1smy n GLU 82 Cb 0.18 -0.24 -0.12 0.00 0.00 0.00 0.00 31.44 31.25 1smy n GLU 82 CO 0.00 0.00 0.00 -0.44 0.00 0.00 0.00 177.13 176.69 1smy h ASP 83 N 0.00 0.37 0.12 -1.84 3.32 -2.04 -3.32 116.42 113.04 1smy h ASP 83 Ca 0.02 -0.85 0.00 0.00 0.02 0.00 0.00 57.03 56.22 1smy h ASP 83 Cb 0.04 -0.12 0.00 0.00 0.22 0.00 0.00 39.33 39.48 1smy h ASP 83 CO -0.10 1.18 0.00 -1.14 -1.72 0.00 0.00 179.24 177.47 1smy n ARG 84 N -4.31 0.02 0.14 3.56 3.00 -0.90 -3.20 116.66 114.97 1smy n ARG 84 Ca -0.11 0.36 -0.07 0.00 -0.00 0.00 0.00 57.85 58.03 1smy n ARG 84 Cb 0.65 -1.50 -0.03 0.00 0.00 0.00 0.00 32.46 31.58 1smy n ARG 84 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 177.63 178.88 1smy h LEU 85 N 0.00 -0.36 -2.11 6.15 6.46 -1.63 -3.00 115.31 120.81 1smy h LEU 85 Ca 0.00 0.01 0.08 0.00 -0.12 0.00 0.00 57.88 57.85 1smy h LEU 85 Cb 0.06 0.09 -0.01 0.00 -0.73 0.00 0.00 40.66 40.08 1smy h LEU 85 CO 0.00 0.04 0.31 0.06 -0.62 0.00 0.00 178.44 178.23 1smy h GLN 86 N -1.03 0.00 0.02 1.25 3.07 -1.76 -1.68 115.11 114.97 1smy h GLN 86 Ca -0.04 0.00 -0.00 0.00 0.09 0.00 0.00 58.65 58.70 1smy h GLN 86 Cb 0.33 0.00 0.00 0.00 0.08 0.00 0.00 27.48 27.89 1smy h GLN 86 CO 0.07 0.00 -0.01 -0.22 0.09 0.00 0.00 178.83 178.76 1smy h LYS 87 N 0.00 -0.02 -0.05 0.06 3.64 -1.64 -3.17 116.57 115.39 1smy h LYS 87 Ca 0.13 0.00 -0.11 0.00 -1.27 0.00 0.00 60.65 59.40 1smy h LYS 87 Cb 0.75 0.00 -0.01 0.00 -0.41 0.00 0.00 32.23 32.57 1smy h LYS 87 CO -0.00 0.59 -0.48 0.93 -2.27 0.00 0.00 179.45 178.22 1smy h GLU 88 N -0.65 0.13 -0.34 1.90 4.39 -1.20 -3.02 114.58 115.79 1smy h GLU 88 Ca -0.00 -0.07 -0.17 0.00 0.34 0.00 0.00 59.36 59.46 1smy h GLU 88 Cb 0.62 0.00 -0.00 0.00 -0.10 0.00 0.00 28.75 29.27 1smy h GLU 88 CO 0.00 0.58 -0.44 1.98 -1.16 0.00 0.00 179.01 179.98 1smy h MET 89 N 0.11 0.88 -0.08 2.33 4.05 -1.45 -2.92 114.93 117.85 1smy h MET 89 Ca 0.00 -0.49 -0.10 0.00 -0.28 0.00 0.00 59.70 58.83 1smy h MET 89 Cb 0.88 0.03 -0.01 0.00 -0.80 0.00 0.00 31.60 31.70 1smy h MET 89 CO 0.07 1.14 -0.41 1.49 0.23 0.00 0.00 176.91 179.42 1smy h GLU 90 N 0.71 0.17 -0.28 0.39 4.81 -1.53 0.26 114.58 119.11 1smy h GLU 90 Ca 0.05 -0.08 -0.11 0.00 -0.13 0.00 0.00 59.36 59.08 1smy h GLU 90 Cb 1.03 -0.00 -0.01 0.00 0.63 0.00 0.00 28.75 30.39 1smy h GLU 90 CO 0.10 0.56 -0.31 -0.09 -0.73 0.00 0.00 179.01 178.55 1smy h ARG 91 N 0.15 0.58 0.00 1.92 2.43 -1.43 -3.30 114.38 114.72 1smy h ARG 91 Ca 0.01 -0.25 -0.14 0.00 -0.81 0.00 0.00 59.98 58.79 1smy h ARG 91 Cb 0.80 -0.02 -0.03 0.00 -0.42 0.00 0.00 29.97 30.30 1smy h ARG 91 CO 0.06 0.82 -2.01 -0.89 -1.51 0.00 0.00 179.97 176.43 1smy n ILE 92 N -4.08 0.63 -3.85 1.20 5.41 -1.11 -4.89 119.36 112.66 1smy n ILE 92 Ca -0.01 -0.65 -0.36 0.00 1.00 0.00 0.00 62.75 62.74 1smy n ILE 92 Cb 0.46 -0.26 -0.13 0.00 -0.71 0.00 0.00 39.64 39.00 1smy n ILE 92 CO 0.00 0.00 0.00 -0.31 0.00 0.00 0.00 176.55 176.24 1smy s TYR 93 N -3.10 3.21 0.37 1.39 1.51 0.07 -5.09 117.35 115.72 1smy s TYR 93 Ca -0.08 -1.59 -0.01 0.00 -1.01 0.00 0.00 57.07 54.39 1smy s TYR 93 Cb 0.10 -2.16 -0.03 0.00 -0.11 0.00 0.00 41.96 39.76 1smy s TYR 93 CO 0.87 -0.74 0.60 -1.25 -1.11 0.00 0.00 175.55 173.91 1smy s PRO 94 N 1.34 3.50 0.00 -1.71 0.04 -1.26 -4.72 135.00 132.19 1smy s PRO 94 Ca -0.02 -0.21 0.00 0.00 0.04 0.00 0.00 61.00 60.80 1smy s PRO 94 Cb -0.19 -2.60 0.00 0.00 0.04 0.00 0.00 34.50 31.75 1smy s PRO 94 CO -0.00 0.07 0.00 0.41 0.04 0.00 0.00 177.00 177.52 1smy n GLY 95 N -1.87 1.58 2.26 0.56 0.00 -1.26 -4.75 105.19 101.71 1smy n GLY 95 Ca -0.04 -0.08 0.00 0.00 0.00 0.00 0.00 46.02 45.90 1smy n GLY 95 CO 0.00 0.00 0.00 -2.21 0.00 0.00 0.00 173.32 171.11