#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3mqq s ASP 5 N 0.00 4.25 0.23 4.38 3.84 -1.26 -4.87 116.67 123.24 3mqq s ASP 5 Ca 0.00 -0.24 0.02 0.00 -0.00 0.00 0.00 52.55 52.33 3mqq s ASP 5 Cb 0.00 -0.13 0.24 0.00 -1.38 0.00 0.00 42.92 41.65 3mqq s ASP 5 CO 0.00 -1.93 1.57 1.88 -0.00 0.00 0.00 175.17 176.70 3mqq h TYR 6 N -0.64 0.46 0.03 2.11 0.05 -2.05 -1.19 116.97 115.74 3mqq h TYR 6 Ca -0.38 -0.16 -0.00 0.00 0.05 0.00 0.00 58.73 58.24 3mqq h TYR 6 Cb 1.27 -0.09 0.00 0.00 1.01 0.00 0.00 36.73 38.92 3mqq h TYR 6 CO -0.27 0.82 -0.01 -0.22 -1.05 0.00 0.00 178.16 177.43 3mqq h LYS 7 N 0.29 -0.03 -0.44 4.88 3.64 -2.00 -1.98 116.57 120.93 3mqq h LYS 7 Ca 0.01 0.00 0.04 0.00 -1.27 0.00 0.00 60.65 59.43 3mqq h LYS 7 Cb 1.02 0.01 -0.04 0.00 -0.41 0.00 0.00 32.23 32.81 3mqq h LYS 7 CO 0.09 0.10 0.20 1.15 -2.27 0.00 0.00 179.45 178.72 3mqq h THR 8 N -0.17 0.93 -0.35 1.00 2.02 -1.92 -1.97 112.91 112.46 3mqq h THR 8 Ca -0.00 -0.14 0.06 0.00 0.77 0.00 0.00 66.41 67.10 3mqq h THR 8 Cb 0.15 0.50 -0.06 0.00 -1.74 0.00 0.00 68.15 67.00 3mqq h THR 8 CO 0.01 0.07 -0.02 0.00 0.37 0.00 0.00 175.52 175.95 3mqq h ALA 9 N 1.25 0.30 -0.35 6.16 0.00 -1.16 0.21 119.26 125.68 3mqq h ALA 9 Ca 0.19 0.11 0.05 0.00 0.00 0.00 0.00 54.91 55.26 3mqq h ALA 9 Cb 0.13 0.19 -0.05 0.00 0.00 0.00 0.00 17.79 18.07 3mqq h ALA 9 CO -0.16 -0.41 0.08 0.35 0.00 0.00 0.00 179.25 179.11 3mqq h PHE 10 N 0.08 0.13 0.00 0.00 3.57 -1.05 -1.52 116.94 118.14 3mqq h PHE 10 Ca 0.17 0.02 -0.08 0.00 3.53 0.00 0.00 57.97 61.61 3mqq h PHE 10 Cb 0.24 -0.00 -0.01 0.00 2.79 0.00 0.00 35.95 38.97 3mqq h PHE 10 CO -0.26 0.03 -0.38 0.45 -2.23 0.00 0.00 178.31 175.92 3mqq h HIS 11 N 0.20 0.00 0.00 0.41 3.86 -0.74 -3.16 115.15 115.72 3mqq h HIS 11 Ca 0.17 0.00 0.00 0.00 -1.16 0.00 0.00 60.37 59.38 3mqq h HIS 11 Cb 0.19 0.00 0.00 0.00 1.06 0.00 0.00 27.41 28.66 3mqq h HIS 11 CO -0.18 0.38 -0.61 1.25 0.86 0.00 0.00 177.93 179.63 3mqq h LEU 12 N 0.00 0.00 -9.87 2.43 5.85 -0.29 -3.39 115.31 110.04 3mqq h LEU 12 Ca -0.00 -0.08 -0.55 0.00 0.84 0.00 0.00 57.88 58.08 3mqq h LEU 12 Cb 0.95 0.00 0.11 0.00 0.37 0.00 0.00 40.66 42.08 3mqq h LEU 12 CO 0.05 0.04 0.71 0.00 -0.34 0.00 0.00 178.44 178.90 3mqq n ALA 13 N -2.00 2.08 1.66 1.25 0.00 -0.60 -4.87 120.51 118.04 3mqq n ALA 13 Ca 0.02 0.35 0.10 0.00 0.00 0.00 0.00 53.44 53.91 3mqq n ALA 13 Cb 0.49 -2.38 0.58 0.00 0.00 0.00 0.00 19.45 18.14 3mqq n ALA 13 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 177.50 177.15 3mqq n PRO 14 N 0.62 0.83 -4.41 0.00 -0.04 -1.26 -4.63 135.00 126.12 3mqq n PRO 14 Ca 0.03 0.00 -0.24 0.00 -0.04 0.00 0.00 63.50 63.25 3mqq n PRO 14 Cb 0.38 -1.36 -0.11 0.00 -0.04 0.00 0.00 33.50 32.36 3mqq n PRO 14 CO 0.00 0.00 0.00 0.96 -0.04 0.00 0.00 175.50 176.42 3mqq s ILE 15 N -2.00 2.19 0.23 0.52 -4.36 -1.26 -5.05 121.20 111.46 3mqq s ILE 15 Ca 0.29 -2.13 -0.30 0.00 -0.26 0.00 0.00 60.65 58.25 3mqq s ILE 15 Cb 0.13 -2.09 -0.10 0.00 1.25 0.00 0.00 42.46 41.65 3mqq s ILE 15 CO 0.22 -0.30 1.44 -0.83 0.24 0.00 0.00 174.94 175.72 3mqq s GLY 16 N -2.98 2.22 0.01 6.27 0.00 -0.06 -4.63 107.32 108.16 3mqq s GLY 16 Ca 0.22 1.31 0.05 0.00 0.00 0.00 0.00 44.72 46.30 3mqq s GLY 16 CO 0.10 2.31 -0.16 1.08 0.00 0.00 0.00 173.10 176.43 3mqq s LEU 17 N -0.11 2.10 -0.03 0.66 1.43 -1.26 -0.97 118.68 120.50 3mqq s LEU 17 Ca 0.61 -0.38 0.02 0.00 -1.03 0.00 0.00 54.13 53.34 3mqq s LEU 17 Cb -0.41 -0.78 0.01 0.00 0.03 0.00 0.00 46.19 45.03 3mqq s LEU 17 CO 0.41 0.14 -0.07 -0.69 0.23 0.00 0.00 176.35 176.37 3mqq s VAL 18 N -0.59 0.64 -0.24 -1.59 1.01 0.16 -2.51 120.40 117.28 3mqq s VAL 18 Ca 0.05 -0.25 -0.12 0.00 0.00 0.00 0.00 61.98 61.66 3mqq s VAL 18 Cb -0.07 -0.60 -0.05 0.00 0.00 0.00 0.00 36.38 35.66 3mqq s VAL 18 CO 0.00 0.22 0.24 -0.76 0.00 0.00 0.00 175.10 174.81 3mqq s LEU 19 N 0.47 4.09 0.31 3.92 1.43 0.19 -1.49 118.68 127.60 3mqq s LEU 19 Ca -0.07 0.19 0.10 0.00 -1.03 0.00 0.00 54.13 53.33 3mqq s LEU 19 Cb -0.11 -2.24 -0.05 0.00 0.03 0.00 0.00 46.19 43.83 3mqq s LEU 19 CO 0.00 -0.02 -0.08 -0.94 0.23 0.00 0.00 176.35 175.54 3mqq s SER 20 N 1.28 3.95 -0.14 2.29 1.04 0.08 -0.42 113.70 121.78 3mqq s SER 20 Ca 0.11 -0.99 -0.06 0.00 0.48 0.00 0.00 55.95 55.49 3mqq s SER 20 Cb -0.15 -0.47 0.06 0.00 0.10 0.00 0.00 66.02 65.57 3mqq s SER 20 CO 0.07 -0.10 0.32 -0.60 0.98 0.00 0.00 173.24 173.91 3mqq s ARG 21 N -3.62 0.25 -1.48 4.02 3.52 -0.64 -2.13 118.95 118.87 3mqq s ARG 21 Ca 0.32 0.73 -0.10 0.00 -0.13 0.00 0.00 55.73 56.56 3mqq s ARG 21 Cb -0.02 -0.00 0.06 0.00 -1.56 0.00 0.00 34.95 33.43 3mqq s ARG 21 CO 0.17 -0.21 0.88 -0.25 -0.81 0.00 0.00 175.30 175.08 3mqq n ASP 22 N 4.75 -3.61 -1.21 -2.12 8.00 -0.81 -1.49 116.55 120.06 3mqq n ASP 22 Ca -0.17 -0.81 -0.15 0.00 0.71 0.00 0.00 54.79 54.38 3mqq n ASP 22 Cb 0.52 -3.84 -0.05 0.00 -0.02 0.00 0.00 41.12 37.72 3mqq n ASP 22 CO 0.00 0.00 0.00 0.54 -0.39 0.00 0.00 177.20 177.35 3mqq n ARG 23 N -4.56 -1.04 -4.93 -1.24 1.74 -1.13 -5.00 116.66 100.51 3mqq n ARG 23 Ca -0.06 0.97 -0.33 0.00 -0.77 0.00 0.00 57.85 57.66 3mqq n ARG 23 Cb 0.57 -5.12 -0.13 0.00 -1.02 0.00 0.00 32.46 26.76 3mqq n ARG 23 CO 0.00 0.00 0.00 0.08 -1.52 0.00 0.00 177.63 176.19 3mqq s VAL 24 N -2.57 2.96 -0.27 1.55 1.01 -0.56 -0.73 120.40 121.79 3mqq s VAL 24 Ca 0.00 -0.76 -0.29 0.00 0.00 0.00 0.00 61.98 60.93 3mqq s VAL 24 Cb 0.00 -2.15 -0.00 0.00 0.00 0.00 0.00 36.38 34.23 3mqq s VAL 24 CO 0.00 0.59 1.28 -0.63 0.00 0.00 0.00 175.10 176.34 3mqq s ILE 25 N -0.72 4.19 -0.10 2.22 1.01 0.36 -1.61 121.20 126.55 3mqq s ILE 25 Ca 0.11 1.37 0.05 0.00 0.00 0.00 0.00 60.65 62.18 3mqq s ILE 25 Cb -0.11 -4.14 -0.24 0.00 0.01 0.00 0.00 42.46 37.98 3mqq s ILE 25 CO 0.00 -0.41 0.43 -0.62 0.00 0.00 0.00 174.94 174.34 3mqq n GLU 26 N 7.14 0.69 -3.72 2.79 -0.58 0.44 0.13 120.64 127.53 3mqq n GLU 26 Ca 0.14 0.24 -0.14 0.00 -0.42 0.00 0.00 57.16 56.99 3mqq n GLU 26 Cb 0.46 -1.72 -0.08 0.00 -0.57 0.00 0.00 31.44 29.54 3mqq n GLU 26 CO 0.00 0.00 0.00 0.34 -0.48 0.00 0.00 177.13 176.99 3mqq s ASP 27 N -6.43 -0.26 0.22 1.62 2.15 -0.94 -4.69 116.67 108.34 3mqq s ASP 27 Ca -0.14 0.14 -0.13 0.00 0.43 0.00 0.00 52.55 52.85 3mqq s ASP 27 Cb 0.07 0.35 0.00 0.00 -0.30 0.00 0.00 42.92 43.05 3mqq s ASP 27 CO 0.79 -0.50 0.45 0.00 -0.17 0.00 0.00 175.17 175.74 3mqq s ASN 29 N -2.97 5.38 0.45 0.00 4.22 -1.04 -5.01 114.94 115.97 3mqq s ASN 29 Ca 0.18 -0.57 0.17 0.00 -2.14 0.00 0.00 52.86 50.49 3mqq s ASN 29 Cb -0.00 -0.59 1.05 0.00 1.28 0.00 0.00 41.25 42.99 3mqq s ASN 29 CO 0.04 -0.73 1.99 0.44 -2.04 0.00 0.00 177.10 176.80 3mqq h ASP 30 N 0.80 0.00 -0.60 3.54 3.32 -1.89 -2.36 116.42 119.23 3mqq h ASP 30 Ca -0.40 0.00 -0.01 0.00 0.02 0.00 0.00 57.03 56.63 3mqq h ASP 30 Cb 1.27 0.00 -0.03 0.00 0.22 0.00 0.00 39.33 40.79 3mqq h ASP 30 CO 0.50 0.20 0.33 -0.08 -1.72 0.00 0.00 179.24 178.46 3mqq h GLU 31 N 0.00 0.86 -0.41 3.56 4.57 -1.85 0.23 114.58 121.53 3mqq h GLU 31 Ca -0.00 -0.09 -0.04 0.00 -1.18 0.00 0.00 59.36 58.04 3mqq h GLU 31 Cb 0.37 -0.17 -0.02 0.00 -0.16 0.00 0.00 28.75 28.77 3mqq h GLU 31 CO 0.03 0.64 0.10 1.25 -1.18 0.00 0.00 179.01 179.85 3mqq h LEU 32 N 0.86 0.62 -0.62 1.64 5.85 -1.68 -0.18 115.31 121.80 3mqq h LEU 32 Ca 0.22 -0.23 0.06 0.00 0.84 0.00 0.00 57.88 58.77 3mqq h LEU 32 Cb 0.04 -0.16 -0.05 0.00 0.37 0.00 0.00 40.66 40.85 3mqq h LEU 32 CO -0.03 0.69 0.32 0.00 -0.34 0.00 0.00 178.44 179.08 3mqq h ALA 33 N 0.95 0.81 -0.44 1.25 0.00 -1.37 -1.64 119.26 118.83 3mqq h ALA 33 Ca 0.13 0.03 0.01 0.00 0.00 0.00 0.00 54.91 55.08 3mqq h ALA 33 Cb 0.31 -0.09 -0.02 0.00 0.00 0.00 0.00 17.79 17.99 3mqq h ALA 33 CO 0.00 -0.02 0.28 0.00 0.00 0.00 0.00 179.25 179.51 3mqq h ALA 34 N 1.34 0.56 -0.49 0.00 0.00 -0.05 0.30 119.26 120.92 3mqq h ALA 34 Ca 0.28 -0.02 -0.00 0.00 0.00 0.00 0.00 54.91 55.16 3mqq h ALA 34 Cb 0.20 -0.16 -0.02 0.00 0.00 0.00 0.00 17.79 17.81 3mqq h ALA 34 CO -0.19 -0.01 0.29 0.82 0.00 0.00 0.00 179.25 180.15 3mqq h ILE 35 N 0.57 1.15 -0.24 0.00 2.04 -0.78 -2.76 117.51 117.49 3mqq h ILE 35 Ca 0.17 -0.36 0.00 0.00 1.00 0.00 0.00 64.86 65.67 3mqq h ILE 35 Cb -0.04 0.51 0.00 0.00 -0.74 0.00 0.00 36.82 36.55 3mqq h ILE 35 CO -0.05 0.16 0.00 0.49 0.00 0.00 0.00 178.15 178.75 3mqq n PHE 36 N -4.69 0.32 -3.62 1.37 3.72 -0.64 -4.85 117.46 109.06 3mqq n PHE 36 Ca 0.02 -0.16 -0.21 0.00 -0.05 0.00 0.00 57.45 57.05 3mqq n PHE 36 Cb 0.06 0.00 0.06 0.00 -0.94 0.00 0.00 39.48 38.66 3mqq n PHE 36 CO 0.00 0.00 0.00 0.54 -0.05 0.00 0.00 176.76 177.25 3mqq n ARG 37 N 0.35 -6.04 -1.45 -1.08 5.12 -0.07 -0.88 116.66 112.61 3mqq n ARG 37 Ca 0.13 0.73 0.00 0.00 -1.93 0.00 0.00 57.85 56.78 3mqq n ARG 37 Cb 0.29 -5.56 0.00 0.00 -1.16 0.00 0.00 32.46 26.03 3mqq n ARG 37 CO 0.00 0.00 0.00 0.00 -1.93 0.00 0.00 177.63 175.70 3mqq s ALA 39 N -1.73 3.87 0.35 0.00 0.00 -1.26 -4.36 121.76 118.63 3mqq s ALA 39 Ca 0.00 -1.10 0.05 0.00 0.00 0.00 0.00 51.96 50.91 3mqq s ALA 39 Cb 0.00 -1.67 0.70 0.00 0.00 0.00 0.00 23.12 22.15 3mqq s ALA 39 CO 0.00 0.50 1.94 0.00 0.00 0.00 0.00 175.76 178.21 3mqq h ARG 40 N 2.12 0.79 0.00 0.00 3.08 -1.93 -1.09 114.38 117.35 3mqq h ARG 40 Ca -0.49 -0.05 -0.01 0.00 0.07 0.00 0.00 59.98 59.51 3mqq h ARG 40 Cb 1.20 -0.18 -0.00 0.00 0.08 0.00 0.00 29.97 31.07 3mqq h ARG 40 CO 0.67 0.52 -0.05 0.00 -1.07 0.00 0.00 179.97 180.04 3mqq h ALA 41 N 1.58 1.33 0.00 0.04 0.00 -1.95 -0.22 119.26 120.05 3mqq h ALA 41 Ca 0.33 -0.05 -0.01 0.00 0.00 0.00 0.00 54.91 55.19 3mqq h ALA 41 Cb 0.26 -0.01 -0.00 0.00 0.00 0.00 0.00 17.79 18.04 3mqq h ALA 41 CO -0.12 0.06 -0.03 -0.44 0.00 0.00 0.00 179.25 178.72 3mqq h ASP 42 N 0.00 0.00 0.00 0.00 3.32 -1.59 -3.35 116.42 114.80 3mqq h ASP 42 Ca -0.00 0.00 -0.17 0.00 0.02 0.00 0.00 57.03 56.88 3mqq h ASP 42 Cb 0.16 0.00 -0.03 0.00 0.22 0.00 0.00 39.33 39.68 3mqq h ASP 42 CO 0.01 0.03 -1.83 0.18 -1.72 0.00 0.00 179.24 175.91 3mqq n LEU 43 N -3.12 0.00 -4.69 1.55 4.77 -0.22 -4.78 117.00 110.50 3mqq n LEU 43 Ca 0.02 0.00 -0.42 0.00 -0.03 0.00 0.00 56.01 55.58 3mqq n LEU 43 Cb 0.41 0.23 -0.03 0.00 -2.33 0.00 0.00 43.42 41.70 3mqq n LEU 43 CO 0.30 0.23 1.05 -0.63 -1.33 0.00 0.00 177.39 177.01 3mqq s ILE 44 N -2.51 3.89 0.00 -0.08 1.01 -0.45 -1.57 121.20 121.48 3mqq s ILE 44 Ca -0.06 1.27 0.00 0.00 0.00 0.00 0.00 60.65 61.86 3mqq s ILE 44 Cb 0.05 -3.81 0.00 0.00 0.01 0.00 0.00 42.46 38.71 3mqq s ILE 44 CO 0.55 0.01 0.00 0.61 0.00 0.00 0.00 174.94 176.11 3mqq n GLY 45 N 3.52 0.68 3.79 6.18 0.00 0.12 -5.00 105.19 114.48 3mqq n GLY 45 Ca 0.12 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.76 3mqq n GLY 45 CO 0.00 0.00 0.00 -1.60 0.00 0.00 0.00 173.32 171.72 3mqq s ARG 46 N -0.20 4.08 0.30 1.61 6.06 -0.61 -4.83 118.95 125.37 3mqq s ARG 46 Ca 0.00 0.39 -0.30 0.00 -2.50 0.00 0.00 55.73 53.32 3mqq s ARG 46 Cb 0.00 -3.31 -0.12 0.00 0.06 0.00 0.00 34.95 31.58 3mqq s ARG 46 CO 0.00 0.48 1.47 0.45 -2.50 0.00 0.00 175.30 175.20 3mqq n SER 47 N 2.57 3.33 -0.00 -2.12 2.88 -1.26 -0.48 113.62 118.53 3mqq n SER 47 Ca -0.12 1.17 0.23 0.00 -1.33 0.00 0.00 58.87 58.82 3mqq n SER 47 Cb 0.52 -1.53 0.65 0.00 -0.75 0.00 0.00 64.21 63.10 3mqq n SER 47 CO 0.00 0.00 0.00 -0.26 -1.23 0.00 0.00 175.04 173.55 3mqq h PHE 48 N 3.99 0.00 -1.02 0.66 0.04 -1.29 -2.49 116.94 116.83 3mqq h PHE 48 Ca -0.47 0.00 0.26 0.00 2.80 0.00 0.00 57.97 60.56 3mqq h PHE 48 Cb 1.25 0.00 -0.08 0.00 2.20 0.00 0.00 35.95 39.32 3mqq h PHE 48 CO 0.56 0.00 0.67 1.49 -0.60 0.00 0.00 178.31 180.43 3mqq h GLU 49 N 0.00 0.32 0.00 1.51 4.22 -1.90 -0.34 114.58 118.38 3mqq h GLU 49 Ca 0.29 -0.02 0.00 0.00 0.08 0.00 0.00 59.36 59.71 3mqq h GLU 49 Cb 1.68 -0.07 0.00 0.00 0.50 0.00 0.00 28.75 30.86 3mqq h GLU 49 CO -0.00 0.21 0.00 -0.39 -2.18 0.00 0.00 179.01 176.65 3mqq h VAL 50 N 0.33 0.00 0.00 0.32 -1.51 -1.84 -2.29 116.25 111.26 3mqq h VAL 50 Ca 0.55 -0.46 0.00 0.00 -1.23 0.00 0.00 66.70 65.56 3mqq h VAL 50 Cb 1.53 1.38 0.00 0.00 -2.13 0.00 0.00 31.29 32.07 3mqq h VAL 50 CO -0.22 0.00 -0.58 0.18 -1.23 0.00 0.00 177.57 175.72 3mqq n LEU 51 N -2.79 0.70 -4.91 4.19 4.77 -0.14 -4.89 117.00 113.93 3mqq n LEU 51 Ca 0.02 0.25 -0.27 0.00 -0.03 0.00 0.00 56.01 55.97 3mqq n LEU 51 Cb 0.31 -0.20 0.02 0.00 -2.33 0.00 0.00 43.42 41.22 3mqq n LEU 51 CO 0.26 -0.06 0.51 -0.31 -1.33 0.00 0.00 177.39 176.46 3mqq s TYR 52 N -3.16 3.39 0.44 -1.77 2.02 -0.86 -1.12 117.35 116.29 3mqq s TYR 52 Ca 0.07 0.75 0.19 0.00 -0.37 0.00 0.00 57.07 57.70 3mqq s TYR 52 Cb 0.13 -2.58 1.15 0.00 -0.40 0.00 0.00 41.96 40.27 3mqq s TYR 52 CO 0.71 -0.61 2.02 -1.35 -1.57 0.00 0.00 175.55 174.75 3mqq h PRO 53 N -0.04 0.00 -3.19 -1.71 0.11 -1.86 -3.41 132.00 121.90 3mqq h PRO 53 Ca -0.46 0.00 0.03 0.00 0.11 0.00 0.00 66.00 65.68 3mqq h PRO 53 Cb 1.23 0.00 -0.07 0.00 0.11 0.00 0.00 31.00 32.27 3mqq h PRO 53 CO 0.61 0.16 0.13 -1.54 -0.21 0.00 0.00 178.00 177.15 3mqq s SER 54 N -6.72 -0.24 0.26 -2.05 1.04 -1.26 -5.02 113.70 99.71 3mqq s SER 54 Ca -0.04 -0.64 -0.03 0.00 0.48 0.00 0.00 55.95 55.73 3mqq s SER 54 Cb 0.15 0.67 0.32 0.00 0.10 0.00 0.00 66.02 67.27 3mqq s SER 54 CO 0.66 -1.25 1.78 0.28 0.98 0.00 0.00 173.24 175.70 3mqq h SER 55 N 2.08 0.83 -0.77 7.02 0.02 -1.89 -2.40 113.55 118.44 3mqq h SER 55 Ca -0.22 -0.17 0.02 0.00 -0.84 0.00 0.00 61.79 60.58 3mqq h SER 55 Cb 1.25 -0.22 -0.04 0.00 0.14 0.00 0.00 62.40 63.53 3mqq h SER 55 CO 0.28 0.83 0.50 0.44 -1.14 0.00 0.00 176.83 177.74 3mqq h ASP 56 N 0.84 0.83 -0.50 3.07 3.32 -1.98 -1.26 116.42 120.73 3mqq h ASP 56 Ca 0.18 -0.01 -0.07 0.00 0.02 0.00 0.00 57.03 57.15 3mqq h ASP 56 Cb 0.36 -0.19 -0.02 0.00 0.22 0.00 0.00 39.33 39.69 3mqq h ASP 56 CO 0.01 0.59 0.04 -0.33 -1.72 0.00 0.00 179.24 177.82 3mqq h GLU 57 N 0.98 0.86 -0.78 3.56 4.39 -1.92 -0.25 114.58 121.43 3mqq h GLU 57 Ca 0.30 -0.25 0.07 0.00 0.34 0.00 0.00 59.36 59.81 3mqq h GLU 57 Cb -0.04 -0.09 -0.06 0.00 -0.10 0.00 0.00 28.75 28.46 3mqq h GLU 57 CO -0.09 0.87 0.46 0.35 -1.16 0.00 0.00 179.01 179.44 3mqq h PHE 58 N 0.73 0.84 -0.26 4.33 3.57 -1.15 -0.58 116.94 124.42 3mqq h PHE 58 Ca 0.15 0.03 -0.10 0.00 3.53 0.00 0.00 57.97 61.58 3mqq h PHE 58 Cb 0.46 -0.26 -0.00 0.00 2.79 0.00 0.00 35.95 38.94 3mqq h PHE 58 CO 0.03 0.39 -0.22 0.93 -2.23 0.00 0.00 178.31 177.21 3mqq h GLU 59 N 0.81 0.60 -0.30 1.11 4.39 -1.01 -2.49 114.58 117.68 3mqq h GLU 59 Ca 0.35 -0.31 -0.05 0.00 0.34 0.00 0.00 59.36 59.70 3mqq h GLU 59 Cb 0.24 0.01 -0.01 0.00 -0.10 0.00 0.00 28.75 28.88 3mqq h GLU 59 CO -0.20 0.90 -0.01 -0.09 -1.16 0.00 0.00 179.01 178.45 3mqq h ARG 60 N 0.32 0.54 -0.03 2.33 2.43 -0.74 -2.34 114.38 116.89 3mqq h ARG 60 Ca 0.04 -0.18 -0.15 0.00 -0.81 0.00 0.00 59.98 58.89 3mqq h ARG 60 Cb 0.78 -0.05 -0.02 0.00 -0.42 0.00 0.00 29.97 30.26 3mqq h ARG 60 CO 0.06 0.69 -0.65 0.82 -1.51 0.00 0.00 179.97 179.38 3mqq h ILE 61 N 0.33 1.44 -0.82 1.20 2.04 -1.19 -2.18 117.51 118.32 3mqq h ILE 61 Ca 0.09 -2.16 -0.01 0.00 1.00 0.00 0.00 64.86 63.78 3mqq h ILE 61 Cb 0.45 2.14 -0.04 0.00 -0.74 0.00 0.00 36.82 38.63 3mqq h ILE 61 CO 0.02 0.62 0.48 1.23 0.00 0.00 0.00 178.15 180.50 3mqq h GLY 62 N 1.74 1.21 2.00 5.37 0.00 -1.31 0.12 103.07 112.19 3mqq h GLY 62 Ca -0.01 -0.52 -0.03 0.00 0.00 0.00 0.00 47.33 46.77 3mqq h GLY 62 CO 0.09 0.50 -0.13 0.83 0.00 0.00 0.00 176.54 177.83 3mqq h GLU 63 N 1.13 0.00 0.18 4.80 5.08 -1.07 -2.29 114.58 122.41 3mqq h GLU 63 Ca 0.29 0.00 -0.31 0.00 -1.00 0.00 0.00 59.36 58.35 3mqq h GLU 63 Cb -0.01 0.00 0.03 0.00 0.50 0.00 0.00 28.75 29.26 3mqq h GLU 63 CO -0.05 0.13 -1.34 -0.09 -1.00 0.00 0.00 179.01 176.66 3mqq h ARG 64 N 0.00 0.50 -0.36 2.33 9.65 -0.68 -3.36 114.38 122.45 3mqq h ARG 64 Ca -0.00 -0.77 -0.11 0.00 -1.10 0.00 0.00 59.98 57.99 3mqq h ARG 64 Cb 0.59 0.28 -0.01 0.00 -1.39 0.00 0.00 29.97 29.44 3mqq h ARG 64 CO 0.02 1.36 -0.22 0.82 2.80 0.00 0.00 179.97 184.75 3mqq h ILE 65 N 0.17 1.29 0.62 1.20 2.04 -0.57 -3.29 117.51 118.96 3mqq h ILE 65 Ca -0.20 -1.36 -0.02 0.00 1.00 0.00 0.00 64.86 64.28 3mqq h ILE 65 Cb 2.03 1.38 -0.01 0.00 -0.74 0.00 0.00 36.82 39.47 3mqq h ILE 65 CO 0.24 0.45 -0.48 0.28 0.00 0.00 0.00 178.15 178.64 3mqq h SER 66 N 0.58 -1.26 0.32 1.72 0.02 -1.57 -2.73 113.55 110.64 3mqq h SER 66 Ca 0.08 0.09 -0.06 0.00 -0.84 0.00 0.00 61.79 61.05 3mqq h SER 66 Cb 0.78 0.39 -0.01 0.00 0.14 0.00 0.00 62.40 63.70 3mqq h SER 66 CO 0.06 -0.69 -0.28 1.55 -1.14 0.00 0.00 176.83 176.34 3mqq h PRO 67 N -1.06 0.00 -0.77 3.45 0.13 -1.76 -2.04 132.00 129.94 3mqq h PRO 67 Ca -0.08 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.05 3mqq h PRO 67 Cb 0.89 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.02 3mqq h PRO 67 CO 0.02 0.28 0.00 0.28 -0.23 0.00 0.00 178.00 178.35 3mqq n VAL 68 N -4.10 0.13 0.00 1.56 0.31 -1.03 -1.40 118.33 113.80 3mqq n VAL 68 Ca -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 64.34 64.31 3mqq n VAL 68 Cb 0.34 -0.38 0.00 0.00 -0.91 0.00 0.00 33.84 32.89 3mqq n VAL 68 CO 0.00 0.00 0.00 -0.38 -1.32 0.00 0.00 176.83 175.13 3mqq n ILE 70 N 0.40 0.00 -0.11 2.52 5.41 -0.77 -1.28 119.36 125.52 3mqq n ILE 70 Ca 0.00 0.00 -0.03 0.00 1.00 0.00 0.00 62.75 63.72 3mqq n ILE 70 Cb 0.15 0.00 0.20 0.00 -0.71 0.00 0.00 39.64 39.29 3mqq n ILE 70 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 176.55 176.55 3mqq h ALA 71 N 0.00 1.23 0.00 -1.39 0.00 -1.50 -3.36 119.26 114.25 3mqq h ALA 71 Ca 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 54.91 54.71 3mqq h ALA 71 Cb 0.00 -0.21 0.00 0.00 0.00 0.00 0.00 17.79 17.58 3mqq h ALA 71 CO 0.00 0.53 -1.29 0.72 0.00 0.00 0.00 179.25 179.20 3mqq n HIS 72 N -4.27 0.00 -0.95 0.00 8.25 -0.41 -5.01 115.22 112.83 3mqq n HIS 72 Ca 0.04 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.50 3mqq n HIS 72 Cb 0.23 -0.16 0.00 0.00 1.12 0.00 0.00 29.99 31.18 3mqq n HIS 72 CO 0.00 0.00 0.00 0.41 0.64 0.00 0.00 176.34 177.39 3mqq n GLY 73 N 2.07 0.89 3.70 -1.41 0.00 -1.26 -5.00 105.19 104.19 3mqq n GLY 73 Ca -0.01 0.00 -0.09 0.00 0.00 0.00 0.00 46.02 45.92 3mqq n GLY 73 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 3mqq s SER 74 N -2.81 -0.08 -0.10 1.61 1.04 -1.26 -4.52 113.70 107.58 3mqq s SER 74 Ca 0.00 -0.87 -0.09 0.00 0.48 0.00 0.00 55.95 55.47 3mqq s SER 74 Cb 0.00 0.67 0.03 0.00 0.10 0.00 0.00 66.02 66.82 3mqq s SER 74 CO 0.00 -1.28 0.26 -0.47 0.98 0.00 0.00 173.24 172.72 3mqq s TYR 75 N -3.75 -0.28 -0.03 5.02 5.04 -0.51 -4.88 117.35 117.96 3mqq s TYR 75 Ca 0.18 0.69 -0.10 0.00 -2.44 0.00 0.00 57.07 55.40 3mqq s TYR 75 Cb -0.03 0.09 0.02 0.00 0.35 0.00 0.00 41.96 42.39 3mqq s TYR 75 CO 0.09 -0.14 0.22 0.00 -1.34 0.00 0.00 175.55 174.39 3mqq s ALA 76 N 0.17 -0.55 0.34 3.97 0.00 -1.26 -0.51 121.76 123.92 3mqq s ALA 76 Ca -0.00 0.27 -0.18 0.00 0.00 0.00 0.00 51.96 52.06 3mqq s ALA 76 Cb -0.02 -0.07 0.05 0.00 0.00 0.00 0.00 23.12 23.08 3mqq s ALA 76 CO 0.00 -0.19 0.81 0.16 0.00 0.00 0.00 175.76 176.54 3mqq s ASP 77 N -0.85 -0.04 -0.04 0.00 1.47 -0.55 -5.01 116.67 111.64 3mqq s ASP 77 Ca -0.09 -0.99 0.06 0.00 1.18 0.00 0.00 52.55 52.71 3mqq s ASP 77 Cb -0.05 0.78 -0.02 0.00 -0.34 0.00 0.00 42.92 43.30 3mqq s ASP 77 CO 0.02 -1.54 -0.22 -1.81 0.68 0.00 0.00 175.17 172.30 3mqq s ASP 78 N -3.08 3.33 0.17 2.11 1.01 -1.26 -1.22 116.67 117.72 3mqq s ASP 78 Ca 0.15 -0.41 -0.14 0.00 0.71 0.00 0.00 52.55 52.86 3mqq s ASP 78 Cb -0.05 -0.65 0.02 0.00 1.01 0.00 0.00 42.92 43.24 3mqq s ASP 78 CO 0.10 0.30 0.42 0.00 0.21 0.00 0.00 175.17 176.20 3mqq s ARG 79 N -0.47 1.25 0.64 8.23 3.03 -0.40 -4.97 118.95 126.26 3mqq s ARG 79 Ca 0.06 -0.94 -0.11 0.00 2.03 0.00 0.00 55.73 56.77 3mqq s ARG 79 Cb -0.11 0.46 -0.02 0.00 -1.03 0.00 0.00 34.95 34.25 3mqq s ARG 79 CO 0.01 -0.50 1.03 0.42 -1.13 0.00 0.00 175.30 175.13 3mqq s ILE 80 N -3.89 4.21 -0.25 4.99 1.01 -1.26 -0.77 121.20 125.24 3mqq s ILE 80 Ca 0.11 0.64 -0.09 0.00 0.00 0.00 0.00 60.65 61.31 3mqq s ILE 80 Cb 0.01 -3.70 0.10 0.00 0.01 0.00 0.00 42.46 38.88 3mqq s ILE 80 CO -0.03 -0.90 0.54 -0.75 0.00 0.00 0.00 174.94 173.79 3mqq s LYS 82 N -5.21 0.47 0.75 2.79 2.20 -0.28 -4.43 119.74 116.04 3mqq s LYS 82 Ca 0.56 1.22 -0.11 0.00 -0.36 0.00 0.00 55.97 57.27 3mqq s LYS 82 Cb -0.11 0.53 0.05 0.00 -1.51 0.00 0.00 37.83 36.79 3mqq s LYS 82 CO 0.52 -0.21 1.10 1.03 -0.36 0.00 0.00 175.35 177.42 3mqq s ARG 83 N 2.58 2.33 0.23 4.03 0.52 0.46 -4.70 118.95 124.40 3mqq s ARG 83 Ca -0.05 1.23 -0.32 0.00 -0.52 0.00 0.00 55.73 56.07 3mqq s ARG 83 Cb -0.11 -1.90 -0.13 0.00 0.52 0.00 0.00 34.95 33.33 3mqq s ARG 83 CO -0.16 -1.60 1.53 0.00 0.02 0.00 0.00 175.30 175.09 3mqq n ALA 84 N -3.32 1.75 0.00 2.13 0.00 -0.06 -0.64 120.51 120.37 3mqq n ALA 84 Ca 0.09 0.41 0.00 0.00 0.00 0.00 0.00 53.44 53.94 3mqq n ALA 84 Cb 0.53 -2.37 0.00 0.00 0.00 0.00 0.00 19.45 17.61 3mqq n ALA 84 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 3mqq n GLY 85 N 2.63 2.12 0.00 0.00 0.00 -1.26 -4.58 105.19 104.10 3mqq n GLY 85 Ca 0.12 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.14 3mqq n GLY 85 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3mqq n GLY 86 N -2.00 0.67 3.69 -0.02 0.00 0.19 -5.07 105.19 102.64 3mqq n GLY 86 Ca 0.00 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.60 3mqq n GLY 86 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 3mqq s GLU 87 N -0.57 4.17 0.14 1.61 2.12 -1.25 -4.67 118.70 120.26 3mqq s GLU 87 Ca 0.00 2.43 -0.20 0.00 0.36 0.00 0.00 54.97 57.55 3mqq s GLU 87 Cb 0.00 -3.60 -0.07 0.00 0.26 0.00 0.00 34.13 30.71 3mqq s GLU 87 CO 0.00 -0.78 0.65 -0.51 -0.54 0.00 0.00 175.26 174.09 3mqq s LEU 88 N 2.70 4.49 0.04 2.70 1.43 -1.26 -0.40 118.68 128.38 3mqq s LEU 88 Ca 0.77 1.38 -0.17 0.00 -1.03 0.00 0.00 54.13 55.07 3mqq s LEU 88 Cb -0.42 -3.18 0.03 0.00 0.03 0.00 0.00 46.19 42.65 3mqq s LEU 88 CO 0.34 0.19 0.38 0.72 0.23 0.00 0.00 176.35 178.21 3mqq s PHE 89 N -1.24 -0.22 0.10 0.29 -0.12 -1.26 -4.98 117.98 110.56 3mqq s PHE 89 Ca 0.35 0.15 -0.28 0.00 -0.05 0.00 0.00 56.93 57.10 3mqq s PHE 89 Cb -0.19 0.18 -0.06 0.00 -0.63 0.00 0.00 43.02 42.32 3mqq s PHE 89 CO 0.21 -0.55 0.88 -1.58 -0.05 0.00 0.00 175.22 174.14 3mqq s TRP 90 N -2.47 3.81 -0.04 3.49 0.52 -1.26 -4.34 118.94 118.65 3mqq s TRP 90 Ca -0.05 1.69 0.01 0.00 0.02 0.00 0.00 56.10 57.77 3mqq s TRP 90 Cb -0.01 -2.95 0.02 0.00 -1.15 0.00 0.00 33.47 29.38 3mqq s TRP 90 CO -0.02 0.27 -0.03 0.00 0.02 0.00 0.00 176.95 177.18 3mqq s HIS 92 N 0.92 3.51 -0.03 0.00 2.46 0.37 -1.28 115.29 121.24 3mqq s HIS 92 Ca -0.11 0.95 0.06 0.00 0.47 0.00 0.00 55.06 56.43 3mqq s HIS 92 Cb -0.14 -2.63 -0.01 0.00 -0.13 0.00 0.00 32.58 29.67 3mqq s HIS 92 CO -0.00 0.11 -0.20 0.08 -2.47 0.00 0.00 174.74 172.26 3mqq s VAL 93 N 0.81 1.63 0.11 0.89 1.01 -0.36 -1.28 120.40 123.21 3mqq s VAL 93 Ca 0.28 -0.86 0.05 0.00 0.00 0.00 0.00 61.98 61.46 3mqq s VAL 93 Cb -0.16 -1.37 -0.04 0.00 0.00 0.00 0.00 36.38 34.82 3mqq s VAL 93 CO 0.12 0.46 -0.12 0.42 0.00 0.00 0.00 175.10 175.98 3mqq s THR 94 N -0.28 1.17 -0.03 3.92 -4.23 -0.88 -1.48 115.64 113.82 3mqq s THR 94 Ca 0.03 -1.68 -0.19 0.00 -1.18 0.00 0.00 61.69 58.67 3mqq s THR 94 Cb -0.10 -1.46 0.04 0.00 1.34 0.00 0.00 72.50 72.32 3mqq s THR 94 CO 0.01 -0.47 0.41 -0.83 -0.54 0.00 0.00 174.62 173.20 3mqq s GLY 95 N -2.45 -0.27 -0.04 3.99 0.00 0.33 -0.42 107.32 108.46 3mqq s GLY 95 Ca 0.07 0.64 -0.00 0.00 0.00 0.00 0.00 44.72 45.43 3mqq s GLY 95 CO 0.02 0.40 0.01 -1.60 0.00 0.00 0.00 173.10 171.92 3mqq s ARG 96 N -1.18 0.37 0.43 2.90 3.52 -0.21 -1.42 118.95 123.35 3mqq s ARG 96 Ca -0.12 0.12 -0.22 0.00 -0.13 0.00 0.00 55.73 55.38 3mqq s ARG 96 Cb -0.04 -0.65 -0.09 0.00 -1.56 0.00 0.00 34.95 32.61 3mqq s ARG 96 CO 0.05 -0.21 1.02 0.00 -0.81 0.00 0.00 175.30 175.36 3mqq s ALA 97 N 1.47 3.02 0.30 6.12 0.00 -1.26 -1.52 121.76 129.88 3mqq s ALA 97 Ca -0.03 0.61 -0.01 0.00 0.00 0.00 0.00 51.96 52.52 3mqq s ALA 97 Cb -0.13 -3.24 0.44 0.00 0.00 0.00 0.00 23.12 20.20 3mqq s ALA 97 CO -0.03 -0.16 1.92 1.25 0.00 0.00 0.00 175.76 178.75 3mqq h LEU 98 N 2.16 0.87 -7.66 0.00 5.85 -1.33 -3.39 115.31 111.82 3mqq h LEU 98 Ca -0.49 -0.07 -0.53 0.00 0.84 0.00 0.00 57.88 57.64 3mqq h LEU 98 Cb 1.21 -0.22 -0.37 0.00 0.37 0.00 0.00 40.66 41.65 3mqq h LEU 98 CO 0.61 0.70 -0.80 -0.62 -0.34 0.00 0.00 178.44 178.00 3mqq s ASP 99 N -6.41 2.29 0.53 1.25 2.15 -1.26 -5.04 116.67 110.18 3mqq s ASP 99 Ca -0.11 -0.37 0.27 0.00 0.43 0.00 0.00 52.55 52.77 3mqq s ASP 99 Cb 0.17 -0.82 1.50 0.00 -0.30 0.00 0.00 42.92 43.47 3mqq s ASP 99 CO 0.79 -0.14 2.10 0.08 -0.17 0.00 0.00 175.17 177.83 3mqq h ARG 100 N 8.18 0.00 -0.00 4.34 0.11 -1.93 0.65 114.38 125.72 3mqq h ARG 100 Ca -0.27 0.00 0.00 0.00 0.10 0.00 0.00 59.98 59.81 3mqq h ARG 100 Cb 1.13 0.00 0.00 0.00 1.11 0.00 0.00 29.97 32.21 3mqq h ARG 100 CO 0.39 0.10 -0.05 0.25 0.10 0.00 0.00 179.97 180.77 3mqq n THR 101 N -3.70 0.00 -3.37 0.08 -2.24 -1.26 -3.61 114.28 100.19 3mqq n THR 101 Ca -0.02 -0.07 -0.27 0.00 -2.27 0.00 0.00 64.05 61.43 3mqq n THR 101 Cb 0.21 -0.17 -0.08 0.00 -2.10 0.00 0.00 70.33 68.20 3mqq n THR 101 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 3mqq n ALA 102 N -0.82 3.99 0.12 6.98 0.00 0.22 -4.99 120.51 126.01 3mqq n ALA 102 Ca 0.18 -4.67 0.02 0.00 0.00 0.00 0.00 53.44 48.98 3mqq n ALA 102 Cb 0.23 -0.88 0.38 0.00 0.00 0.00 0.00 19.45 19.19 3mqq n ALA 102 CO 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 177.50 176.50 3mqq h PRO 103 N 4.06 0.22 -0.40 0.00 0.13 -1.66 -2.49 132.00 131.86 3mqq h PRO 103 Ca 0.18 -0.05 0.00 0.00 -0.87 0.00 0.00 66.00 65.26 3mqq h PRO 103 Cb 0.67 -0.03 0.00 0.00 0.13 0.00 0.00 31.00 31.77 3mqq h PRO 103 CO 0.81 0.38 0.00 1.28 -0.23 0.00 0.00 178.00 180.24 3mqq n LEU 104 N -4.26 3.15 0.00 1.56 4.77 -1.26 -4.61 117.00 116.35 3mqq n LEU 104 Ca -0.01 -1.74 0.00 0.00 -0.03 0.00 0.00 56.01 54.23 3mqq n LEU 104 Cb 0.28 -0.26 0.00 0.00 -2.33 0.00 0.00 43.42 41.11 3mqq n LEU 104 CO 0.38 0.74 0.00 0.00 -1.33 0.00 0.00 177.39 177.18 3mqq n ALA 105 N 1.02 0.00 -1.78 -1.18 0.00 -0.94 -1.92 120.51 115.70 3mqq n ALA 105 Ca 0.16 0.00 -0.41 0.00 0.00 0.00 0.00 53.44 53.19 3mqq n ALA 105 Cb 0.49 0.00 -0.00 0.00 0.00 0.00 0.00 19.45 19.94 3mqq n ALA 105 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3mqq s ALA 106 N -3.98 3.58 0.17 0.00 0.00 -1.26 -3.62 121.76 116.65 3mqq s ALA 106 Ca 0.00 1.59 -0.25 0.00 0.00 0.00 0.00 51.96 53.31 3mqq s ALA 106 Cb 0.00 -3.62 0.06 0.00 0.00 0.00 0.00 23.12 19.56 3mqq s ALA 106 CO 0.00 -1.08 0.93 0.20 0.00 0.00 0.00 175.76 175.81 3mqq s GLY 107 N -0.11 -0.22 -0.15 0.00 0.00 -0.91 -0.92 107.32 105.01 3mqq s GLY 107 Ca 0.53 0.09 -0.00 0.00 0.00 0.00 0.00 44.72 45.34 3mqq s GLY 107 CO 0.63 -0.00 -0.13 0.54 0.00 0.00 0.00 173.10 174.14 3mqq s VAL 108 N -3.36 2.96 -0.01 1.40 0.11 -0.58 -0.74 120.40 120.18 3mqq s VAL 108 Ca 0.12 -0.68 0.05 0.00 -2.93 0.00 0.00 61.98 58.54 3mqq s VAL 108 Cb -0.02 -2.26 -0.01 0.00 -1.53 0.00 0.00 36.38 32.56 3mqq s VAL 108 CO 0.03 0.51 -0.16 0.26 -3.33 0.00 0.00 175.10 172.40 3mqq s TRP 109 N 0.64 1.48 0.11 1.54 0.52 -0.56 -1.04 118.94 121.63 3mqq s TRP 109 Ca -0.07 -0.28 0.09 0.00 0.02 0.00 0.00 56.10 55.86 3mqq s TRP 109 Cb -0.15 -0.95 -0.04 0.00 -1.15 0.00 0.00 33.47 31.18 3mqq s TRP 109 CO 0.03 -0.03 -0.22 0.95 0.02 0.00 0.00 176.95 177.71 3mqq s THR 110 N -0.39 2.60 -0.03 2.01 -4.23 0.44 -0.67 115.64 115.37 3mqq s THR 110 Ca 0.06 -1.55 0.01 0.00 -1.18 0.00 0.00 61.69 59.03 3mqq s THR 110 Cb -0.06 -2.16 0.02 0.00 1.34 0.00 0.00 72.50 71.64 3mqq s THR 110 CO -0.01 0.14 -0.01 -0.36 -0.54 0.00 0.00 174.62 173.84 3mqq s PHE 111 N -1.07 0.42 -0.02 3.99 0.08 -0.14 -2.07 117.98 119.16 3mqq s PHE 111 Ca 0.16 -0.06 0.00 0.00 0.12 0.00 0.00 56.93 57.15 3mqq s PHE 111 Cb -0.10 -0.45 0.03 0.00 -0.57 0.00 0.00 43.02 41.93 3mqq s PHE 111 CO 0.08 -0.13 0.02 -2.00 -0.10 0.00 0.00 175.22 173.09 3mqq s GLU 112 N 0.87 0.06 -0.11 0.44 2.12 -0.40 -0.88 118.70 120.80 3mqq s GLU 112 Ca -0.09 0.16 -0.30 0.00 0.36 0.00 0.00 54.97 55.10 3mqq s GLU 112 Cb -0.13 -0.33 -0.03 0.00 0.26 0.00 0.00 34.13 33.90 3mqq s GLU 112 CO -0.01 -0.17 1.28 0.34 -0.54 0.00 0.00 175.26 176.16 3mqq s ASP 113 N 1.12 6.95 0.00 -1.70 -1.08 -1.26 -0.48 116.67 120.22 3mqq s ASP 113 Ca -0.08 1.80 0.27 0.00 -0.52 0.00 0.00 52.55 54.02 3mqq s ASP 113 Cb -0.13 -2.55 0.96 0.00 -1.46 0.00 0.00 42.92 39.74 3mqq s ASP 113 CO -0.03 -0.71 1.72 0.18 0.52 0.00 0.00 175.17 176.85 3mqq n LEU 114 N 6.08 0.29 0.15 -1.34 4.77 0.13 -3.83 117.00 123.25 3mqq n LEU 114 Ca 0.13 0.21 0.12 0.00 -0.03 0.00 0.00 56.01 56.44 3mqq n LEU 114 Cb 0.45 -0.34 0.14 0.00 -2.33 0.00 0.00 43.42 41.35 3mqq n LEU 114 CO 0.56 0.07 0.51 0.77 -1.33 0.00 0.00 177.39 177.97 3mqq h SER 115 N 0.12 0.00 -0.03 -1.43 4.64 -1.92 -3.49 113.55 111.45 3mqq h SER 115 Ca 0.00 -0.03 0.00 0.00 -0.47 0.00 0.00 61.79 61.29 3mqq h SER 115 Cb 0.47 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.56 3mqq h SER 115 CO 0.00 0.01 0.00 0.00 -0.87 0.00 0.00 176.83 175.97