#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 3.77 0.00 0.00 2.56 -1.26 -5.02 118.70 118.76 1smy s GLU 3 Ca 0.00 0.20 -0.39 0.00 0.00 0.00 0.00 54.97 54.77 1smy s GLU 3 Cb 0.00 -2.99 -0.19 0.00 2.00 0.00 0.00 34.13 32.95 1smy s GLU 3 CO 0.00 0.55 1.15 -2.30 -0.56 0.00 0.00 175.26 174.11 1smy n PRO 4 N 0.88 0.27 -2.76 4.30 -0.02 -1.26 -3.01 135.00 133.41 1smy n PRO 4 Ca -0.08 0.10 -0.07 0.00 -2.02 0.00 0.00 63.50 61.43 1smy n PRO 4 Cb 0.52 -1.63 -0.02 0.00 -0.02 0.00 0.00 33.50 32.35 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 1.83 -0.04 0.37 -1.23 0.00 -1.26 -4.75 105.19 100.12 1smy n GLY 5 Ca 0.20 0.04 0.13 0.00 0.00 0.00 0.00 46.02 46.38 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 0.26 0.78 0.46 -0.61 6.09 -1.97 -0.88 117.51 121.64 1smy h ILE 6 Ca -0.14 -0.25 -0.02 0.00 -1.37 0.00 0.00 64.86 63.08 1smy h ILE 6 Cb 0.31 0.00 0.00 0.00 0.47 0.00 0.00 36.82 37.61 1smy h ILE 6 CO 0.17 0.13 -0.22 0.44 -3.07 0.00 0.00 178.15 175.60 1smy h ASP 7 N 0.72 -0.53 -0.94 2.19 3.32 -1.89 -0.68 116.42 118.61 1smy h ASP 7 Ca 0.50 -0.05 0.27 0.00 0.02 0.00 0.00 57.03 57.77 1smy h ASP 7 Cb 0.82 0.14 -0.14 0.00 0.22 0.00 0.00 39.33 40.37 1smy h ASP 7 CO -0.26 -0.27 0.40 0.50 -1.72 0.00 0.00 179.24 177.88 1smy h LYS 8 N -0.76 0.28 0.48 3.56 1.63 -1.59 0.92 116.57 121.07 1smy h LYS 8 Ca -0.06 -0.02 -0.02 0.00 -0.85 0.00 0.00 60.65 59.70 1smy h LYS 8 Cb 0.54 -0.06 0.00 0.00 -0.60 0.00 0.00 32.23 32.12 1smy h LYS 8 CO 0.10 0.18 -0.23 -0.07 -3.45 0.00 0.00 179.45 175.99 1smy h LEU 9 N 0.29 -0.54 -1.40 5.20 3.38 -0.88 -2.78 115.31 118.57 1smy h LEU 9 Ca 0.63 -0.06 0.27 0.00 0.09 0.00 0.00 57.88 58.81 1smy h LEU 9 Cb 1.34 0.14 -0.09 0.00 0.09 0.00 0.00 40.66 42.14 1smy h LEU 9 CO -0.62 -0.25 0.68 -0.26 0.09 0.00 0.00 178.44 178.08 1smy h PHE 10 N -0.84 0.62 0.00 1.13 0.05 0.66 0.21 116.94 118.78 1smy h PHE 10 Ca -0.07 0.02 -0.11 0.00 3.82 0.00 0.00 57.97 61.63 1smy h PHE 10 Cb 0.57 -0.18 -0.02 0.00 2.00 0.00 0.00 35.95 38.33 1smy h PHE 10 CO -0.00 0.05 -0.53 0.78 -0.18 0.00 0.00 178.31 178.42 1smy h GLY 11 N 0.37 0.00 1.05 -1.45 0.00 -0.89 -2.99 103.07 99.15 1smy h GLY 11 Ca 0.60 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.93 1smy h GLY 11 CO -0.29 0.00 0.00 1.03 0.00 0.00 0.00 176.54 177.28 1smy n MET 12 N -3.56 0.78 -4.37 4.80 2.81 0.73 -4.79 117.12 113.52 1smy n MET 12 Ca -0.00 0.00 -0.24 0.00 -1.81 0.00 0.00 57.70 55.65 1smy n MET 12 Cb 0.61 -1.50 -0.11 0.00 -0.71 0.00 0.00 33.22 31.51 1smy n MET 12 CO 0.00 0.00 0.00 0.14 1.51 0.00 0.00 175.97 177.62 1smy s VAL 13 N -2.05 2.04 0.13 2.03 -7.23 -1.13 -5.02 120.40 109.17 1smy s VAL 13 Ca 0.38 -1.97 0.12 0.00 -1.81 0.00 0.00 61.98 58.70 1smy s VAL 13 Cb 0.18 -1.96 -0.03 0.00 0.56 0.00 0.00 36.38 35.13 1smy s VAL 13 CO 0.31 -0.24 1.51 -2.24 -0.31 0.00 0.00 175.10 174.13 1smy h ASP 14 N 3.20 0.00 -3.72 4.85 2.03 -1.86 -3.45 116.42 117.47 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 1.21 0.00 -0.28 0.00 -0.83 0.00 0.00 39.33 39.43 1smy h ASP 14 CO 0.50 0.65 -0.65 -0.55 -1.03 0.00 0.00 179.24 178.17 1smy s SER 15 N -6.64 -0.06 0.15 4.15 0.15 -1.26 -5.06 113.70 105.13 1smy s SER 15 Ca 0.01 0.13 -0.29 0.00 0.70 0.00 0.00 55.95 56.50 1smy s SER 15 Cb 0.11 0.12 -0.03 0.00 -1.71 0.00 0.00 66.02 64.50 1smy s SER 15 CO 0.76 -0.04 1.56 0.50 1.20 0.00 0.00 173.24 177.22 1smy h LYS 16 N 6.21 -0.29 0.00 5.44 3.64 -1.87 -0.12 116.57 129.58 1smy h LYS 16 Ca -0.27 0.02 -0.01 0.00 -1.27 0.00 0.00 60.65 59.12 1smy h LYS 16 Cb 1.20 0.07 -0.00 0.00 -0.41 0.00 0.00 32.23 33.08 1smy h LYS 16 CO 0.47 -0.19 -0.03 1.88 -2.27 0.00 0.00 179.45 179.31 1smy h TYR 17 N -0.30 0.00 -0.28 1.91 0.05 -2.00 -2.47 116.97 113.89 1smy h TYR 17 Ca 0.13 0.00 -0.13 0.00 0.05 0.00 0.00 58.73 58.79 1smy h TYR 17 Cb 0.57 0.00 -0.00 0.00 1.01 0.00 0.00 36.73 38.31 1smy h TYR 17 CO -0.72 0.03 -0.32 -0.09 -1.05 0.00 0.00 178.16 176.01 1smy h ARG 18 N 0.00 0.70 -0.27 4.88 2.43 -1.43 -3.14 114.38 117.55 1smy h ARG 18 Ca -0.00 -0.39 0.06 0.00 -0.81 0.00 0.00 59.98 58.84 1smy h ARG 18 Cb 0.12 0.02 -0.08 0.00 -0.42 0.00 0.00 29.97 29.61 1smy h ARG 18 CO 0.00 1.00 -0.37 1.25 -1.51 0.00 0.00 179.97 180.34 1smy h LEU 19 N 0.44 -1.21 -1.26 3.80 5.85 -1.30 0.34 115.31 121.97 1smy h LEU 19 Ca 0.04 0.18 0.21 0.00 0.84 0.00 0.00 57.88 59.15 1smy h LEU 19 Cb 0.89 0.52 -0.09 0.00 0.37 0.00 0.00 40.66 42.36 1smy h LEU 19 CO 0.08 -0.37 0.62 0.74 -0.34 0.00 0.00 178.44 179.17 1smy h THR 20 N -0.36 0.66 -0.22 1.05 2.02 -1.61 -1.36 112.91 113.08 1smy h THR 20 Ca 0.12 -0.19 -0.04 0.00 0.77 0.00 0.00 66.41 67.07 1smy h THR 20 Cb 0.57 0.05 -0.01 0.00 -1.74 0.00 0.00 68.15 67.03 1smy h THR 20 CO -0.47 0.10 -0.03 0.58 0.37 0.00 0.00 175.52 176.07 1smy h VAL 21 N 0.56 1.27 0.34 3.16 2.07 -0.91 -1.97 116.25 120.77 1smy h VAL 21 Ca 0.54 -0.98 -0.01 0.00 0.82 0.00 0.00 66.70 67.08 1smy h VAL 21 Cb 1.12 1.47 -0.02 0.00 -1.52 0.00 0.00 31.29 32.34 1smy h VAL 21 CO -0.29 0.30 -0.36 0.58 0.02 0.00 0.00 177.57 177.82 1smy h VAL 22 N 0.16 0.00 -0.66 2.57 2.07 -0.48 0.06 116.25 119.97 1smy h VAL 22 Ca 0.06 0.00 0.13 0.00 0.82 0.00 0.00 66.70 67.71 1smy h VAL 22 Cb 0.46 0.00 -0.10 0.00 -1.52 0.00 0.00 31.29 30.13 1smy h VAL 22 CO 0.02 0.00 0.13 0.58 0.02 0.00 0.00 177.57 178.31 1smy h VAL 23 N -0.70 0.56 0.30 2.57 2.07 -1.47 0.56 116.25 120.15 1smy h VAL 23 Ca -0.04 -0.08 -0.01 0.00 0.82 0.00 0.00 66.70 67.39 1smy h VAL 23 Cb 0.61 0.30 -0.02 0.00 -1.52 0.00 0.00 31.29 30.67 1smy h VAL 23 CO -0.06 0.04 -0.36 0.00 0.02 0.00 0.00 177.57 177.21 1smy h ALA 24 N 1.55 -1.00 -0.73 1.67 0.00 -1.15 0.45 119.26 120.05 1smy h ALA 24 Ca 0.36 -0.12 0.11 0.00 0.00 0.00 0.00 54.91 55.25 1smy h ALA 24 Cb 0.57 0.64 -0.05 0.00 0.00 0.00 0.00 17.79 18.95 1smy h ALA 24 CO -0.47 -1.04 0.48 0.87 0.00 0.00 0.00 179.25 179.09 1smy h LYS 25 N -0.68 0.54 0.66 0.00 1.57 -0.27 0.94 116.57 119.33 1smy h LYS 25 Ca -0.04 -0.03 -0.03 0.00 -1.87 0.00 0.00 60.65 58.68 1smy h LYS 25 Cb 0.60 -0.12 0.01 0.00 0.08 0.00 0.00 32.23 32.80 1smy h LYS 25 CO -0.08 0.36 -0.32 -0.09 -0.57 0.00 0.00 179.45 178.75 1smy h ARG 26 N 0.55 -0.85 -0.81 3.15 9.65 0.77 -2.30 114.38 124.55 1smy h ARG 26 Ca 0.34 0.06 0.19 0.00 -1.10 0.00 0.00 59.98 59.47 1smy h ARG 26 Cb 0.58 0.19 -0.05 0.00 -1.39 0.00 0.00 29.97 29.30 1smy h ARG 26 CO -0.12 -0.53 0.55 0.00 2.80 0.00 0.00 179.97 182.67 1smy h ALA 27 N -0.73 2.37 0.23 2.80 0.00 0.81 0.96 119.26 125.70 1smy h ALA 27 Ca -0.09 -0.00 -0.01 0.00 0.00 0.00 0.00 54.91 54.81 1smy h ALA 27 Cb 0.71 -0.00 -0.01 0.00 0.00 0.00 0.00 17.79 18.49 1smy h ALA 27 CO 0.15 -0.61 -0.20 1.96 0.00 0.00 0.00 179.25 180.55 1smy h GLN 28 N 0.26 -0.41 0.00 0.00 4.20 -0.31 -2.78 115.11 116.07 1smy h GLN 28 Ca 0.40 0.03 0.00 0.00 0.06 0.00 0.00 58.65 59.14 1smy h GLN 28 Cb 1.18 0.09 0.00 0.00 0.30 0.00 0.00 27.48 29.06 1smy h GLN 28 CO -0.10 -0.27 0.00 -0.56 -0.67 0.00 0.00 178.83 177.23 1smy h GLN 29 N -0.43 0.00 0.00 1.46 3.07 -1.03 -1.72 115.11 116.46 1smy h GLN 29 Ca -0.03 0.00 0.00 0.00 0.09 0.00 0.00 58.65 58.71 1smy h GLN 29 Cb 0.36 0.00 0.00 0.00 0.08 0.00 0.00 27.48 27.92 1smy h GLN 29 CO -0.01 0.00 0.00 -0.11 0.09 0.00 0.00 178.83 178.80 1smy n LEU 30 N -2.44 0.00 -0.00 0.06 7.94 0.29 -3.34 117.00 119.50 1smy n LEU 30 Ca 0.01 0.39 -0.01 0.00 -1.11 0.00 0.00 56.01 55.29 1smy n LEU 30 Cb 0.21 -0.39 -0.00 0.00 0.53 0.00 0.00 43.42 43.76 1smy n LEU 30 CO 0.20 -0.13 -0.10 0.18 -1.11 0.00 0.00 177.39 176.43 1smy n LEU 31 N -1.39 0.49 0.00 -1.96 4.77 -0.69 -3.70 117.00 114.51 1smy n LEU 31 Ca 0.07 0.07 0.00 0.00 -0.03 0.00 0.00 56.01 56.12 1smy n LEU 31 Cb 0.19 -0.32 0.00 0.00 -2.33 0.00 0.00 43.42 40.96 1smy n LEU 31 CO 0.17 -0.51 0.31 -1.14 -1.33 0.00 0.00 177.39 174.88 1smy n ARG 32 N -2.97 0.00 0.00 3.23 3.00 -0.92 0.07 116.66 119.07 1smy n ARG 32 Ca -0.02 0.62 0.00 0.00 -0.00 0.00 0.00 57.85 58.45 1smy n ARG 32 Cb 0.08 -1.01 0.00 0.00 0.00 0.00 0.00 32.46 31.53 1smy n ARG 32 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 177.63 178.35 1smy n HIS 33 N -2.04 0.00 0.00 -0.14 8.25 -1.21 -4.77 115.22 115.31 1smy n HIS 33 Ca 0.00 -0.03 0.00 0.00 -0.26 0.00 0.00 57.72 57.43 1smy n HIS 33 Cb 0.00 -0.06 0.00 0.00 1.12 0.00 0.00 29.99 31.05 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 0.40 1.03 0.12 -1.41 0.00 0.11 -4.55 105.19 100.89 1smy n GLY 34 Ca 0.00 -1.64 0.13 0.00 0.00 0.00 0.00 46.02 44.51 1smy n GLY 34 CO 0.00 0.00 0.00 -2.75 0.00 0.00 0.00 173.32 170.57 1smy h PHE 35 N 0.00 0.00 -0.25 1.61 3.57 -1.64 -3.29 116.94 116.94 1smy h PHE 35 Ca 0.00 0.00 -0.15 0.00 3.53 0.00 0.00 57.97 61.35 1smy h PHE 35 Cb 0.00 0.00 -0.07 0.00 2.79 0.00 0.00 35.95 38.67 1smy h PHE 35 CO 0.00 0.00 0.20 1.63 -2.23 0.00 0.00 178.31 177.91 1smy n LYS 36 N -2.40 1.38 -1.05 1.11 4.76 -1.26 -4.08 118.16 116.61 1smy n LYS 36 Ca 0.05 -0.80 -0.13 0.00 -2.87 0.00 0.00 58.31 54.56 1smy n LYS 36 Cb 0.45 -1.31 0.24 0.00 -1.84 0.00 0.00 35.03 32.56 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 0.57 4.28 -4.90 4.39 4.13 -1.24 -4.99 115.26 117.50 1smy n ASN 37 Ca 0.16 -3.30 -0.28 0.00 1.68 0.00 0.00 54.58 52.83 1smy n ASN 37 Cb 0.64 -0.77 -0.02 0.00 -1.54 0.00 0.00 39.78 38.09 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 -2.95 4.89 -2.05 3.41 -1.32 -1.26 -4.95 115.64 111.41 1smy s THR 38 Ca 0.53 0.31 0.21 0.00 -1.21 0.00 0.00 61.69 61.52 1smy s THR 38 Cb 0.43 -3.80 0.02 0.00 -1.51 0.00 0.00 72.50 67.64 1smy s THR 38 CO 0.12 -0.65 1.06 1.33 -2.21 0.00 0.00 174.62 174.26 1smy n VAL 39 N -1.73 0.00 -3.72 5.08 0.24 -1.26 -4.88 118.33 112.06 1smy n VAL 39 Ca 0.01 -0.32 -0.15 0.00 -2.04 0.00 0.00 64.34 61.84 1smy n VAL 39 Cb 0.55 1.28 -0.15 0.00 -1.47 0.00 0.00 33.84 34.04 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 -2.27 0.48 0.40 1.34 0.05 -1.26 -5.04 118.68 112.37 1smy s LEU 40 Ca 0.19 0.25 0.00 0.00 0.05 0.00 0.00 54.13 54.62 1smy s LEU 40 Cb 0.17 0.23 0.00 0.00 -2.05 0.00 0.00 46.19 44.54 1smy s LEU 40 CO 0.48 -0.18 0.00 1.21 -0.55 0.00 0.00 176.35 177.31 1smy n GLU 41 N 4.64 0.00 0.00 1.48 4.07 -1.26 -4.93 120.64 124.64 1smy n GLU 41 Ca -0.18 0.00 0.00 0.00 -0.06 0.00 0.00 57.16 56.92 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 -3.38 0.00 0.00 5.31 -0.02 -1.26 -4.34 135.00 131.31 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 -2.92 -0.52 0.28 -1.26 -4.81 120.64 111.41 1smy n GLU 43 Ca 0.00 0.00 -0.44 0.00 -0.16 0.00 0.00 57.16 56.56 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 8.01 -1.26 -4.99 118.70 127.45 1smy s GLU 44 Ca 0.00 -1.13 0.05 0.00 0.01 0.00 0.00 54.97 53.90 1smy s GLU 44 Cb 0.00 -4.38 -0.03 0.00 -4.31 0.00 0.00 34.13 25.41 1smy s GLU 44 CO 0.00 -1.75 0.19 1.03 0.01 0.00 0.00 175.26 174.73 1smy s ARG 45 N 3.50 1.75 0.10 1.61 1.81 -1.26 -4.98 118.95 121.48 1smy s ARG 45 Ca 0.22 -2.03 -0.10 0.00 -1.72 0.00 0.00 55.73 52.10 1smy s ARG 45 Cb -0.16 -0.12 -0.06 0.00 -0.45 0.00 0.00 34.95 34.16 1smy s ARG 45 CO 0.05 -0.53 0.15 -2.30 -0.68 0.00 0.00 175.30 171.99 1smy n PRO 46 N -0.70 0.00 -3.54 3.54 -0.02 -1.26 -5.02 135.00 127.99 1smy n PRO 46 Ca 0.01 0.00 -0.15 0.00 -2.02 0.00 0.00 63.50 61.34 1smy n PRO 46 Cb 0.64 -0.37 -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 -0.37 0.89 0.47 -0.52 -2.85 -1.26 -4.25 119.74 111.85 1smy s LYS 47 Ca 0.23 0.24 0.02 0.00 -1.00 0.00 0.00 55.97 55.46 1smy s LYS 47 Cb -0.32 0.42 -0.01 0.00 -2.06 0.00 0.00 37.83 35.87 1smy s LYS 47 CO 0.22 -0.27 0.08 -0.12 0.10 0.00 0.00 175.35 175.35 1smy n MET 48 N 0.89 0.65 0.00 1.78 1.56 -1.26 -4.80 117.12 115.93 1smy n MET 48 Ca -0.16 -3.69 0.00 0.00 -0.27 0.00 0.00 57.70 53.58 1smy n MET 48 Cb 0.57 1.51 0.00 0.00 2.15 0.00 0.00 33.22 37.45 1smy n MET 48 CO 0.00 0.00 0.00 1.04 -0.73 0.00 0.00 175.97 176.28 1smy n GLN 49 N -1.12 -0.98 0.27 2.12 1.13 -1.26 -4.10 117.38 113.44 1smy n GLN 49 Ca -0.13 -0.49 0.15 0.00 -1.94 0.00 0.00 57.00 54.58 1smy n GLN 49 Cb 0.65 -0.99 0.76 0.00 0.11 0.00 0.00 30.24 30.76 1smy n GLN 49 CO 0.00 0.00 0.00 1.15 -1.44 0.00 0.00 177.06 176.77 1smy h THR 50 N 0.02 0.36 -2.33 5.09 2.02 -2.01 -3.44 112.91 112.62 1smy h THR 50 Ca 0.00 -0.53 0.19 0.00 0.77 0.00 0.00 66.41 66.84 1smy h THR 50 Cb 0.01 1.38 -0.06 0.00 -1.74 0.00 0.00 68.15 67.74 1smy h THR 50 CO 0.00 0.09 0.57 -1.48 0.37 0.00 0.00 175.52 175.07 1smy s LEU 51 N -6.82 -0.08 0.00 2.58 2.34 -1.26 -4.99 118.68 110.45 1smy s LEU 51 Ca -0.02 -0.50 0.00 0.00 0.06 0.00 0.00 54.13 53.67 1smy s LEU 51 Cb 0.12 2.03 0.00 0.00 -0.56 0.00 0.00 46.19 47.78 1smy s LEU 51 CO 0.56 -0.87 0.47 -0.62 -1.06 0.00 0.00 176.35 174.82 1smy n GLU 52 N -0.58 0.86 0.04 1.48 -0.58 -1.26 -4.45 120.64 116.15 1smy n GLU 52 Ca -0.05 0.00 0.01 0.00 -0.42 0.00 0.00 57.16 56.71 1smy n GLU 52 Cb 0.60 -1.40 0.07 0.00 -0.57 0.00 0.00 31.44 30.14 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 0.11 -0.30 0.00 0.62 0.00 -1.26 -2.98 105.19 101.37 1smy n GLY 53 Ca 0.00 0.02 0.07 0.00 0.00 0.00 0.00 46.02 46.12 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 -1.42 0.00 0.00 0.99 0.00 -1.26 -2.79 117.00 112.52 1smy n LEU 54 Ca -0.00 0.15 0.03 0.00 0.00 0.00 0.00 56.01 56.19 1smy n LEU 54 Cb 0.31 -0.15 0.14 0.00 0.00 0.00 0.00 43.42 43.73 1smy n LEU 54 CO 0.01 -0.08 0.55 0.49 0.00 0.00 0.00 177.39 178.37 1smy n PHE 55 N -1.15 0.00 -0.03 1.96 0.99 -1.16 -4.01 117.46 114.07 1smy n PHE 55 Ca 0.09 0.00 -0.07 0.00 -0.00 0.00 0.00 57.45 57.47 1smy n PHE 55 Cb 0.09 -0.39 -0.02 0.00 -1.00 0.00 0.00 39.48 38.15 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 -1.39 1.09 -1.58 4.37 8.00 -1.12 -5.04 116.55 120.87 1smy n ASP 56 Ca 0.02 0.17 -0.05 0.00 0.71 0.00 0.00 54.79 55.64 1smy n ASP 56 Cb 0.06 -0.40 0.01 0.00 -0.02 0.00 0.00 41.12 40.76 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 -3.67 -1.10 0.00 -2.24 5.68 -1.26 -4.93 116.55 109.03 1smy n ASP 57 Ca -0.13 -1.98 0.00 0.00 -0.50 0.00 0.00 54.79 52.19 1smy n ASP 57 Cb 0.42 0.42 0.00 0.00 -1.14 0.00 0.00 41.12 40.82 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 -0.55 0.00 -3.34 0.11 -0.02 -1.26 -4.77 135.00 125.17 1smy n PRO 58 Ca -0.23 0.00 -0.39 0.00 -2.02 0.00 0.00 63.50 60.86 1smy n PRO 58 Cb 0.74 -0.27 -0.08 0.00 -0.02 0.00 0.00 33.50 33.87 1smy n PRO 58 CO 0.00 0.00 0.00 -0.80 1.98 0.00 0.00 175.50 176.68 1smy s ASN 59 N -1.68 6.36 0.01 2.55 0.02 -1.26 -4.99 114.94 115.95 1smy s ASN 59 Ca 0.00 0.43 -0.18 0.00 -1.02 0.00 0.00 52.86 52.09 1smy s ASN 59 Cb 0.00 -2.24 -0.10 0.00 0.02 0.00 0.00 41.25 38.93 1smy s ASN 59 CO 0.00 -0.19 1.02 0.00 0.02 0.00 0.00 177.10 177.95 1smy h ALA 60 N 7.90 -0.92 0.00 0.60 0.00 -1.93 -3.25 119.26 121.65 1smy h ALA 60 Ca -0.32 -0.14 -0.01 0.00 0.00 0.00 0.00 54.91 54.44 1smy h ALA 60 Cb 1.15 0.25 -0.00 0.00 0.00 0.00 0.00 17.79 19.19 1smy h ALA 60 CO 0.69 -0.88 -0.05 1.05 0.00 0.00 0.00 179.25 180.06 1smy h GLU 61 N -0.80 0.00 0.00 0.00 -0.00 -1.89 -0.28 114.58 111.61 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 0.49 0.00 0.00 0.00 -0.00 0.00 0.00 28.75 29.24 1smy h GLU 61 CO 0.11 0.05 0.00 2.41 -0.00 0.00 0.00 179.01 181.58 1smy n THR 62 N -3.97 1.38 -0.10 -1.06 -1.04 -1.23 -1.54 114.28 106.72 1smy n THR 62 Ca -0.03 0.37 -0.20 0.00 -2.04 0.00 0.00 64.05 62.15 1smy n THR 62 Cb 0.14 -1.23 -0.10 0.00 -1.82 0.00 0.00 70.33 67.31 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 -1.57 0.94 -0.26 -1.42 7.02 -0.13 -3.28 117.44 118.74 1smy n TRP 63 Ca 0.02 0.41 0.06 0.00 -1.02 0.00 0.00 57.50 56.97 1smy n TRP 63 Cb 0.10 -1.05 0.18 0.00 -2.42 0.00 0.00 31.31 28.12 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 -0.58 0.89 -0.09 6.99 0.00 -1.11 0.18 119.26 125.54 1smy h ALA 64 Ca -0.33 0.22 -0.02 0.00 0.00 0.00 0.00 54.91 54.78 1smy h ALA 64 Cb 1.23 0.36 -0.00 0.00 0.00 0.00 0.00 17.79 19.38 1smy h ALA 64 CO -0.20 -0.41 -0.03 0.52 0.00 0.00 0.00 179.25 179.13 1smy h MET 65 N 0.15 0.17 -0.20 0.00 2.86 -1.47 0.17 114.93 116.62 1smy h MET 65 Ca 0.43 -0.07 0.06 0.00 -2.06 0.00 0.00 59.70 58.06 1smy h MET 65 Cb 0.78 -0.01 -0.01 0.00 0.06 0.00 0.00 31.60 32.43 1smy h MET 65 CO -0.63 0.51 0.23 -0.22 1.06 0.00 0.00 176.91 177.86 1smy h LYS 66 N -0.18 0.00 0.00 1.72 1.63 -1.11 0.16 116.57 118.79 1smy h LYS 66 Ca 0.02 0.00 -0.05 0.00 -0.85 0.00 0.00 60.65 59.77 1smy h LYS 66 Cb 0.45 0.00 -0.01 0.00 -0.60 0.00 0.00 32.23 32.07 1smy h LYS 66 CO 0.01 0.00 -0.44 0.93 -3.45 0.00 0.00 179.45 176.50 1smy h GLU 67 N 0.00 0.00 -0.11 1.90 5.08 -0.45 -3.36 114.58 117.64 1smy h GLU 67 Ca 0.09 0.00 0.03 0.00 -1.00 0.00 0.00 59.36 58.48 1smy h GLU 67 Cb 0.56 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 29.81 1smy h GLU 67 CO -0.00 0.38 0.21 1.25 -1.00 0.00 0.00 179.01 179.85 1smy h LEU 68 N -1.00 0.00 -1.18 1.33 5.85 -0.07 0.45 115.31 120.69 1smy h LEU 68 Ca -0.07 0.00 -0.05 0.00 0.84 0.00 0.00 57.88 58.60 1smy h LEU 68 Cb 0.61 0.00 -0.01 0.00 0.37 0.00 0.00 40.66 41.64 1smy h LEU 68 CO -0.04 0.00 -0.24 0.25 -0.34 0.00 0.00 178.44 178.07 1smy h LEU 69 N 0.00 0.00-10.53 2.25 5.85 -0.84 -3.43 115.31 108.60 1smy h LEU 69 Ca 0.05 0.00 -0.45 0.00 0.84 0.00 0.00 57.88 58.32 1smy h LEU 69 Cb 0.48 0.00 0.06 0.00 0.37 0.00 0.00 40.66 41.57 1smy h LEU 69 CO -0.00 0.24 0.12 -0.89 -0.34 0.00 0.00 178.44 177.57 1smy s THR 70 N -3.72 2.50 -0.72 1.05 2.01 0.16 -5.01 115.64 111.92 1smy s THR 70 Ca 0.00 -0.42 -0.02 0.00 0.31 0.00 0.00 61.69 61.56 1smy s THR 70 Cb 0.11 -3.02 0.36 0.00 0.01 0.00 0.00 72.50 69.95 1smy s THR 70 CO 0.64 -0.02 2.09 0.61 -0.69 0.00 0.00 174.62 177.25 1smy n GLY 71 N -2.67 5.49 0.10 4.40 0.00 -1.26 -4.50 105.19 106.75 1smy n GLY 71 Ca 0.08 -2.29 -0.12 0.00 0.00 0.00 0.00 46.02 43.68 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 -0.53 0.81 -1.94 1.61 1.74 -1.26 -5.02 116.66 112.06 1smy n ARG 72 Ca 0.56 0.08 -0.29 0.00 -0.77 0.00 0.00 57.85 57.43 1smy n ARG 72 Cb 0.44 -1.43 0.10 0.00 -1.02 0.00 0.00 32.46 30.56 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 -5.88 2.57 -0.11 0.55 1.43 -1.26 -5.09 118.68 110.88 1smy s LEU 73 Ca -0.21 0.66 -0.04 0.00 -1.03 0.00 0.00 54.13 53.50 1smy s LEU 73 Cb 0.07 -3.09 0.06 0.00 0.03 0.00 0.00 46.19 43.25 1smy s LEU 73 CO 0.56 -2.01 0.22 -0.69 0.23 0.00 0.00 176.35 174.66 1smy s VAL 74 N -3.59 -0.34 -0.04 -1.59 1.01 -1.26 -5.10 120.40 109.49 1smy s VAL 74 Ca 0.64 0.30 0.07 0.00 0.00 0.00 0.00 61.98 62.99 1smy s VAL 74 Cb -0.10 -0.38 -0.02 0.00 0.00 0.00 0.00 36.38 35.88 1smy s VAL 74 CO 0.49 0.13 -0.25 0.72 0.00 0.00 0.00 175.10 176.19 1smy s PHE 75 N 2.32 2.39 0.31 5.22 -0.12 -1.26 -5.09 117.98 121.74 1smy s PHE 75 Ca 0.01 -0.52 -0.07 0.00 -0.05 0.00 0.00 56.93 56.30 1smy s PHE 75 Cb -0.12 -1.54 0.00 0.00 -0.63 0.00 0.00 43.02 40.73 1smy s PHE 75 CO -0.07 -0.09 0.49 0.20 -0.05 0.00 0.00 175.22 175.69 1smy s GLY 76 N -0.46 1.08 0.08 1.99 0.00 -1.26 -5.05 107.32 103.70 1smy s GLY 76 Ca 0.05 -1.25 -0.06 0.00 0.00 0.00 0.00 44.72 43.46 1smy s GLY 76 CO 0.01 -0.84 1.14 -2.09 0.00 0.00 0.00 173.10 171.32 1smy h GLU 77 N 2.17 0.32 -1.51 2.90 4.22 -2.03 -3.41 114.58 117.23 1smy h GLU 77 Ca -0.28 -0.51 -0.27 0.00 0.08 0.00 0.00 59.36 58.37 1smy h GLU 77 Cb 1.24 0.19 -0.25 0.00 0.50 0.00 0.00 28.75 30.43 1smy h GLU 77 CO 0.39 1.23 -0.62 -0.80 -2.18 0.00 0.00 179.01 177.03 1smy s ASN 78 N -7.19 -0.22 -0.26 1.04 0.01 -1.26 -5.01 114.94 102.04 1smy s ASN 78 Ca -0.05 -1.73 -0.15 0.00 -0.71 0.00 0.00 52.86 50.22 1smy s ASN 78 Cb 0.07 1.12 -0.11 0.00 0.41 0.00 0.00 41.25 42.74 1smy s ASN 78 CO 0.89 -0.16 -0.34 -0.11 -1.51 0.00 0.00 177.10 175.87 1smy n LEU 79 N 3.60 1.95 -4.12 0.60 7.94 -1.26 -5.00 117.00 120.72 1smy n LEU 79 Ca 0.17 0.34 -0.26 0.00 -1.11 0.00 0.00 56.01 55.15 1smy n LEU 79 Cb 0.52 -0.81 -0.16 0.00 0.53 0.00 0.00 43.42 43.49 1smy n LEU 79 CO 0.03 0.45 -0.50 -0.69 -1.11 0.00 0.00 177.39 175.57 1smy s VAL 80 N -2.56 1.37 -0.28 1.96 1.01 -1.26 -5.09 120.40 115.55 1smy s VAL 80 Ca -0.37 -0.67 -0.36 0.00 0.00 0.00 0.00 61.98 60.57 1smy s VAL 80 Cb 0.13 -1.19 -0.13 0.00 0.00 0.00 0.00 36.38 35.20 1smy s VAL 80 CO 0.48 0.40 2.02 -2.65 0.00 0.00 0.00 175.10 175.35 1smy n PRO 81 N 3.24 1.31 -0.05 2.72 -0.02 -1.26 -4.86 135.00 136.07 1smy n PRO 81 Ca -0.19 0.42 -0.01 0.00 -2.02 0.00 0.00 63.50 61.70 1smy n PRO 81 Cb 0.53 -2.40 -0.01 0.00 -0.02 0.00 0.00 33.50 31.59 1smy n PRO 81 CO 0.00 0.00 0.00 0.39 1.98 0.00 0.00 175.50 177.87 1smy n GLU 82 N 7.18 -0.06 -0.00 -0.52 -0.58 -1.26 -1.91 120.64 123.49 1smy n GLU 82 Ca 0.34 0.21 -0.17 0.00 -0.42 0.00 0.00 57.16 57.11 1smy n GLU 82 Cb 0.21 -0.30 -0.12 0.00 -0.57 0.00 0.00 31.44 30.66 1smy n GLU 82 CO 0.00 0.00 0.00 0.22 -0.48 0.00 0.00 177.13 176.87 1smy h ASP 83 N 0.00 0.38 0.09 1.62 1.82 -2.04 -3.30 116.42 114.98 1smy h ASP 83 Ca 0.02 -0.82 0.00 0.00 -0.39 0.00 0.00 57.03 55.84 1smy h ASP 83 Cb 0.05 -0.12 0.00 0.00 0.68 0.00 0.00 39.33 39.94 1smy h ASP 83 CO -0.12 1.16 0.00 0.54 -1.61 0.00 0.00 179.24 179.21 1smy n ARG 84 N -4.32 0.00 0.14 0.28 1.74 -0.80 -3.18 116.66 110.52 1smy n ARG 84 Ca -0.11 0.45 -0.07 0.00 -0.77 0.00 0.00 57.85 57.35 1smy n ARG 84 Cb 0.63 -1.50 -0.03 0.00 -1.02 0.00 0.00 32.46 30.54 1smy n ARG 84 CO 0.00 0.00 0.00 1.25 -1.52 0.00 0.00 177.63 177.36 1smy h LEU 85 N 0.00 -0.36 -2.05 0.55 5.85 -1.61 -3.09 115.31 114.61 1smy h LEU 85 Ca 0.00 0.01 0.11 0.00 0.84 0.00 0.00 57.88 58.84 1smy h LEU 85 Cb 0.04 0.09 -0.01 0.00 0.37 0.00 0.00 40.66 41.15 1smy h LEU 85 CO 0.00 -0.03 0.37 0.06 -0.34 0.00 0.00 178.44 178.50 1smy h GLN 86 N -0.89 0.00 -0.02 1.25 3.07 -1.75 -1.78 115.11 114.98 1smy h GLN 86 Ca -0.04 0.00 -0.02 0.00 0.09 0.00 0.00 58.65 58.68 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 -0.07 -0.22 0.09 0.00 0.00 178.83 178.70 1smy h LYS 87 N 0.00 0.09 0.00 0.06 3.64 -1.64 -3.15 116.57 115.57 1smy h LYS 87 Ca 0.17 -0.06 -0.11 0.00 -1.27 0.00 0.00 60.65 59.38 1smy h LYS 87 Cb 0.91 0.01 -0.02 0.00 -0.41 0.00 0.00 32.23 32.73 1smy h LYS 87 CO -0.00 0.68 -0.52 0.93 -2.27 0.00 0.00 179.45 178.27 1smy h GLU 88 N -0.50 0.00 -0.26 1.90 4.39 -1.26 -2.99 114.58 115.86 1smy h GLU 88 Ca -0.00 0.00 -0.19 0.00 0.34 0.00 0.00 59.36 59.51 1smy h GLU 88 Cb 0.69 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.34 1smy h GLU 88 CO 0.01 0.52 -0.59 1.98 -1.16 0.00 0.00 179.01 179.78 1smy h MET 89 N 0.00 0.85 -0.14 2.33 4.05 -1.48 -2.91 114.93 117.63 1smy h MET 89 Ca -0.01 -0.56 -0.10 0.00 -0.28 0.00 0.00 59.70 58.75 1smy h MET 89 Cb 1.03 0.08 -0.01 0.00 -0.80 0.00 0.00 31.60 31.90 1smy h MET 89 CO 0.07 1.19 -0.37 0.93 0.23 0.00 0.00 176.91 178.96 1smy h GLU 90 N 0.64 0.28 -0.48 0.39 5.08 -1.53 0.48 114.58 119.44 1smy h GLU 90 Ca 0.00 -0.13 -0.10 0.00 -1.00 0.00 0.00 59.36 58.14 1smy h GLU 90 Cb 1.20 -0.01 -0.02 0.00 0.50 0.00 0.00 28.75 30.42 1smy h GLU 90 CO 0.13 0.62 -0.09 0.00 -1.00 0.00 0.00 179.01 178.66 1smy h ARG 91 N 0.24 0.87 0.00 2.33 3.08 -1.48 -3.31 114.38 116.12 1smy h ARG 91 Ca 0.03 -0.30 -0.17 0.00 0.07 0.00 0.00 59.98 59.61 1smy h ARG 91 Cb 0.77 -0.07 -0.03 0.00 0.08 0.00 0.00 29.97 30.71 1smy h ARG 91 CO 0.06 0.93 -1.86 -0.89 -1.07 0.00 0.00 179.97 177.14 1smy n ILE 92 N -4.16 0.87 -3.88 2.04 5.41 -1.11 -4.89 119.36 113.64 1smy n ILE 92 Ca 0.02 -0.68 -0.36 0.00 1.00 0.00 0.00 62.75 62.73 1smy n ILE 92 Cb 0.37 -0.42 -0.13 0.00 -0.71 0.00 0.00 39.64 38.75 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 -2.99 3.20 0.35 1.39 1.51 0.15 -5.10 117.35 115.86 1smy s TYR 93 Ca -0.06 -1.62 -0.02 0.00 -1.01 0.00 0.00 57.07 54.36 1smy s TYR 93 Cb 0.09 -2.14 -0.04 0.00 -0.11 0.00 0.00 41.96 39.77 1smy s TYR 93 CO 0.85 -0.75 0.58 -1.25 -1.11 0.00 0.00 175.55 173.87 1smy s PRO 94 N 1.32 3.53 0.00 -1.71 0.04 -1.26 -4.72 135.00 132.20 1smy s PRO 94 Ca -0.03 -0.17 0.00 0.00 0.04 0.00 0.00 61.00 60.84 1smy s PRO 94 Cb -0.19 -2.62 0.00 0.00 0.04 0.00 0.00 34.50 31.73 1smy s PRO 94 CO -0.01 0.12 0.00 0.41 0.04 0.00 0.00 177.00 177.56 1smy n GLY 95 N -1.64 1.69 2.58 0.56 0.00 -1.26 -4.75 105.19 102.37 1smy n GLY 95 Ca -0.03 -0.12 0.00 0.00 0.00 0.00 0.00 46.02 45.87 1smy n GLY 95 CO 0.00 0.00 0.00 -2.21 0.00 0.00 0.00 173.32 171.11