#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3mdi s PRO 30 N 0.00 2.46 0.08 1.97 0.02 -1.26 -4.80 135.00 133.47 3mdi s PRO 30 Ca 0.00 2.02 0.14 0.00 0.02 0.00 0.00 61.00 63.18 3mdi s PRO 30 Cb 0.00 -1.84 0.61 0.00 0.02 0.00 0.00 34.50 33.29 3mdi s PRO 30 CO 0.00 -1.66 1.44 1.28 -0.33 0.00 0.00 177.00 177.73 3mdi n LEU 31 N -2.06 0.19 0.05 -5.54 4.77 -1.26 -0.95 117.00 112.20 3mdi n LEU 31 Ca 0.15 0.56 -0.09 0.00 -0.03 0.00 0.00 56.01 56.61 3mdi n LEU 31 Cb 0.48 -0.54 -0.13 0.00 -2.33 0.00 0.00 43.42 40.90 3mdi n LEU 31 CO 0.47 -0.43 -0.01 0.00 -1.33 0.00 0.00 177.39 176.09 3mdi h THR 32 N 0.00 1.53 0.06 -5.08 1.03 -2.02 -3.31 112.91 105.12 3mdi h THR 32 Ca 0.00 -3.25 -0.35 0.00 -0.01 0.00 0.00 66.41 62.81 3mdi h THR 32 Cb 0.20 2.78 -0.04 0.00 -1.07 0.00 0.00 68.15 70.03 3mdi h THR 32 CO 0.00 0.88 -2.01 -0.11 -0.01 0.00 0.00 175.52 174.27 3mdi n LEU 33 N -3.32 1.93 -3.66 0.00 7.94 -0.47 -4.87 117.00 114.54 3mdi n LEU 33 Ca -0.04 0.21 -0.17 0.00 -1.11 0.00 0.00 56.01 54.90 3mdi n LEU 33 Cb 0.97 -0.57 -0.15 0.00 0.53 0.00 0.00 43.42 44.20 3mdi n LEU 33 CO 0.47 0.70 -0.23 -0.70 -1.11 0.00 0.00 177.39 176.52 3mdi s GLU 34 N -2.56 0.05 -0.34 1.96 2.12 -0.13 -5.01 118.70 114.80 3mdi s GLU 34 Ca -0.18 0.56 -0.04 0.00 0.36 0.00 0.00 54.97 55.67 3mdi s GLU 34 Cb 0.07 -0.32 0.06 0.00 0.26 0.00 0.00 34.13 34.20 3mdi s GLU 34 CO 0.77 -0.33 0.09 0.50 -0.54 0.00 0.00 175.26 175.75 3mdi s ARG 35 N 2.31 2.45 -0.11 4.30 6.06 -1.25 -4.20 118.95 128.51 3mdi s ARG 35 Ca 0.03 -1.33 -0.15 0.00 -2.50 0.00 0.00 55.73 51.79 3mdi s ARG 35 Cb -0.12 -3.38 -0.05 0.00 0.06 0.00 0.00 34.95 31.46 3mdi s ARG 35 CO -0.06 -0.72 0.35 0.99 -2.50 0.00 0.00 175.30 173.35 3mdi s THR 36 N 1.30 5.23 -0.04 4.11 2.01 -1.26 -0.81 115.64 126.18 3mdi s THR 36 Ca -0.01 0.69 0.02 0.00 0.31 0.00 0.00 61.69 62.69 3mdi s THR 36 Cb -0.20 -3.68 0.01 0.00 0.01 0.00 0.00 72.50 68.64 3mdi s THR 36 CO 0.00 0.44 -0.08 -0.63 -0.69 0.00 0.00 174.62 173.66 3mdi s ILE 37 N 0.04 0.75 -0.14 1.82 -1.09 0.42 -4.93 121.20 118.07 3mdi s ILE 37 Ca 0.20 -0.28 -0.26 0.00 -2.23 0.00 0.00 60.65 58.08 3mdi s ILE 37 Cb -0.14 -0.72 -0.02 0.00 -1.58 0.00 0.00 42.46 40.00 3mdi s ILE 37 CO 0.08 0.26 0.84 0.20 -1.23 0.00 0.00 174.94 175.09 3mdi s ASN 38 N 0.63 7.01 0.04 3.58 -0.87 -1.26 -0.59 114.94 123.47 3mdi s ASN 38 Ca -0.10 1.24 0.03 0.00 -1.57 0.00 0.00 52.86 52.45 3mdi s ASN 38 Cb -0.13 -2.46 -0.04 0.00 -0.02 0.00 0.00 41.25 38.60 3mdi s ASN 38 CO 0.01 -0.36 0.00 -0.76 -2.57 0.00 0.00 177.10 173.43 3mdi s LEU 39 N 1.89 3.50 0.18 0.60 1.43 0.28 -4.73 118.68 121.84 3mdi s LEU 39 Ca 0.40 -0.07 0.09 0.00 -1.03 0.00 0.00 54.13 53.52 3mdi s LEU 39 Cb -0.17 -2.10 -0.04 0.00 0.03 0.00 0.00 46.19 43.91 3mdi s LEU 39 CO 0.14 0.24 -0.19 -0.31 0.23 0.00 0.00 176.35 176.46 3mdi s TYR 40 N -1.18 1.94 0.51 0.29 2.02 -1.26 0.54 117.35 120.21 3mdi s TYR 40 Ca 0.22 -0.45 -0.22 0.00 -0.37 0.00 0.00 57.07 56.26 3mdi s TYR 40 Cb -0.12 -0.95 -0.07 0.00 -0.40 0.00 0.00 41.96 40.43 3mdi s TYR 40 CO 0.14 0.40 1.16 -2.30 -1.57 0.00 0.00 175.55 173.38 3mdi n PRO 41 N 0.14 1.45 -0.18 -1.71 -0.02 -1.26 -1.17 135.00 132.26 3mdi n PRO 41 Ca -0.12 0.53 0.21 0.00 -2.02 0.00 0.00 63.50 62.11 3mdi n PRO 41 Cb 0.57 -2.32 0.59 0.00 -0.02 0.00 0.00 33.50 32.33 3mdi n PRO 41 CO 0.00 0.00 0.00 1.25 1.98 0.00 0.00 175.50 178.73 3mdi h LEU 42 N 1.32 0.24 0.00 2.45 5.85 -1.80 -0.55 115.31 122.82 3mdi h LEU 42 Ca -0.48 0.02 0.00 0.00 0.84 0.00 0.00 57.88 58.26 3mdi h LEU 42 Cb 1.33 -0.02 0.00 0.00 0.37 0.00 0.00 40.66 42.33 3mdi h LEU 42 CO 0.56 0.10 0.00 0.35 -0.34 0.00 0.00 178.44 179.11 3mdi n THR 43 N -4.43 0.86 0.53 1.05 -2.24 -1.26 -1.95 114.28 106.85 3mdi n THR 43 Ca 0.17 0.22 0.11 0.00 -2.27 0.00 0.00 64.05 62.28 3mdi n THR 43 Cb 0.74 -0.94 0.44 0.00 -2.10 0.00 0.00 70.33 68.47 3mdi n THR 43 CO 0.00 0.00 0.00 0.59 -0.57 0.00 0.00 175.07 175.09 3mdi n ASN 44 N -1.47 0.44 -4.36 3.42 4.13 -0.22 -4.74 115.26 112.47 3mdi n ASN 44 Ca 0.04 0.59 -0.33 0.00 1.68 0.00 0.00 54.58 56.56 3mdi n ASN 44 Cb 0.18 -0.69 -0.15 0.00 -1.54 0.00 0.00 39.78 37.58 3mdi n ASN 44 CO 0.00 0.00 0.00 -0.31 0.28 0.00 0.00 177.26 177.23 3mdi s TYR 45 N -3.16 2.71 -0.09 3.10 2.02 -0.82 -3.47 117.35 117.64 3mdi s TYR 45 Ca 0.07 -0.61 -0.00 0.00 -0.37 0.00 0.00 57.07 56.16 3mdi s TYR 45 Cb 0.11 -1.75 -0.03 0.00 -0.40 0.00 0.00 41.96 39.89 3mdi s TYR 45 CO 0.41 -0.16 -0.06 0.95 -1.57 0.00 0.00 175.55 175.13 3mdi s THR 46 N 0.05 3.77 -0.19 -0.71 -4.23 -0.91 -5.01 115.64 108.42 3mdi s THR 46 Ca -0.06 -0.44 -0.01 0.00 -1.18 0.00 0.00 61.69 59.99 3mdi s THR 46 Cb -0.15 -2.57 0.00 0.00 1.34 0.00 0.00 72.50 71.13 3mdi s THR 46 CO 0.05 0.58 -0.13 -0.36 -0.54 0.00 0.00 174.62 174.22 3mdi s PHE 47 N -0.59 2.84 0.00 3.99 0.08 -1.26 -1.36 117.98 121.68 3mdi s PHE 47 Ca 0.09 -1.25 0.00 0.00 0.12 0.00 0.00 56.93 55.89 3mdi s PHE 47 Cb -0.12 -1.98 0.00 0.00 -0.57 0.00 0.00 43.02 40.35 3mdi s PHE 47 CO 0.02 -0.64 0.00 0.41 -0.10 0.00 0.00 175.22 174.91 3mdi n GLY 48 N 4.56 2.62 3.30 4.36 0.00 0.20 -4.98 105.19 115.25 3mdi n GLY 48 Ca -0.20 -2.11 -0.16 0.00 0.00 0.00 0.00 46.02 43.56 3mdi n GLY 48 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 3mdi s THR 49 N 1.02 1.17 0.24 2.61 -4.23 -1.26 -1.20 115.64 113.99 3mdi s THR 49 Ca 0.00 -2.06 0.05 0.00 -1.18 0.00 0.00 61.69 58.50 3mdi s THR 49 Cb 0.00 -2.11 -0.02 0.00 1.34 0.00 0.00 72.50 71.72 3mdi s THR 49 CO 0.00 -0.53 0.19 2.29 -0.54 0.00 0.00 174.62 176.03 3mdi n LYS 50 N -0.32 0.33 -2.00 3.99 2.85 -0.76 -4.64 118.16 117.61 3mdi n LYS 50 Ca -0.08 -2.38 -0.39 0.00 -1.05 0.00 0.00 58.31 54.42 3mdi n LYS 50 Cb 0.62 1.88 0.01 0.00 -0.65 0.00 0.00 35.03 36.89 3mdi n LYS 50 CO 0.00 0.00 0.00 -2.00 -0.05 0.00 0.00 177.40 175.35 3mdi s GLU 51 N -2.98 3.74 0.34 -1.58 2.56 -1.26 -0.43 118.70 119.09 3mdi s GLU 51 Ca 0.27 2.15 -0.25 0.00 0.00 0.00 0.00 54.97 57.13 3mdi s GLU 51 Cb 0.01 -2.60 -0.14 0.00 2.00 0.00 0.00 34.13 33.41 3mdi s GLU 51 CO 0.19 -0.67 0.69 -0.35 -0.56 0.00 0.00 175.26 174.56 3mdi n PRO 52 N -0.22 0.72 -3.73 4.30 -0.04 -1.26 -4.18 135.00 130.58 3mdi n PRO 52 Ca 0.06 0.26 -0.30 0.00 -0.04 0.00 0.00 63.50 63.48 3mdi n PRO 52 Cb 0.44 -1.52 -0.14 0.00 -0.04 0.00 0.00 33.50 32.24 3mdi n PRO 52 CO 0.00 0.00 0.00 -1.17 -0.04 0.00 0.00 175.50 174.29 3mdi s LEU 53 N 1.56 2.58 0.46 1.53 2.96 -1.26 -4.90 118.68 121.61 3mdi s LEU 53 Ca 0.62 -2.13 -0.15 0.00 -0.22 0.00 0.00 54.13 52.25 3mdi s LEU 53 Cb -0.70 -0.98 -0.08 0.00 0.50 0.00 0.00 46.19 44.94 3mdi s LEU 53 CO 0.58 -0.34 0.89 -0.31 -1.32 0.00 0.00 176.35 175.85 3mdi s TYR 54 N 0.99 3.44 0.66 5.38 2.02 -1.26 -4.97 117.35 123.61 3mdi s TYR 54 Ca 0.14 1.31 -0.16 0.00 -0.37 0.00 0.00 57.07 57.99 3mdi s TYR 54 Cb -0.21 -2.66 0.00 0.00 -0.40 0.00 0.00 41.96 38.70 3mdi s TYR 54 CO -0.12 -0.22 1.14 -1.21 -1.57 0.00 0.00 175.55 173.57 3mdi s GLU 55 N -3.84 2.71 0.55 -0.62 2.02 -1.26 -4.91 118.70 113.35 3mdi s GLU 55 Ca 0.56 1.54 0.34 0.00 0.02 0.00 0.00 54.97 57.43 3mdi s GLU 55 Cb -0.10 -1.93 1.41 0.00 0.10 0.00 0.00 34.13 33.61 3mdi s GLU 55 CO 0.29 -1.35 2.00 0.87 0.02 0.00 0.00 175.26 177.09 3mdi h LYS 56 N 0.14 0.00 -5.76 1.61 1.57 -2.03 -3.42 116.57 108.68 3mdi h LYS 56 Ca -0.48 0.00 -0.66 0.00 -1.87 0.00 0.00 60.65 57.64 3mdi h LYS 56 Cb 1.26 0.00 -0.20 0.00 0.08 0.00 0.00 32.23 33.37 3mdi h LYS 56 CO 0.53 0.02 -0.68 -0.51 -0.57 0.00 0.00 179.45 178.25 3mdi s ASP 57 N -5.71 4.73 0.00 0.86 1.01 -1.26 -5.00 116.67 111.29 3mdi s ASP 57 Ca 0.01 -0.06 0.23 0.00 0.71 0.00 0.00 52.55 53.44 3mdi s ASP 57 Cb 0.09 -1.46 0.18 0.00 1.01 0.00 0.00 42.92 42.75 3mdi s ASP 57 CO 0.54 0.28 1.20 -1.54 0.21 0.00 0.00 175.17 175.86 3mdi n SER 58 N 2.77 1.43 -3.71 0.27 3.41 -1.26 -4.94 113.62 111.59 3mdi n SER 58 Ca -0.18 -1.14 -0.09 0.00 -0.26 0.00 0.00 58.87 57.20 3mdi n SER 58 Cb 0.53 0.48 -0.02 0.00 -0.26 0.00 0.00 64.21 64.94 3mdi n SER 58 CO 0.00 0.00 0.00 -0.94 -0.16 0.00 0.00 175.04 173.94 3mdi s SER 59 N -2.64 -0.35 0.14 4.04 1.04 -1.26 -5.02 113.70 109.64 3mdi s SER 59 Ca 0.17 -0.42 -0.16 0.00 0.48 0.00 0.00 55.95 56.02 3mdi s SER 59 Cb 0.18 0.66 -0.00 0.00 0.10 0.00 0.00 66.02 66.96 3mdi s SER 59 CO 0.63 -1.18 1.74 0.58 0.98 0.00 0.00 173.24 175.99 3mdi h VAL 60 N 2.04 1.15 -0.62 5.02 2.07 -2.00 -1.57 116.25 122.35 3mdi h VAL 60 Ca -0.25 -0.40 -0.00 0.00 0.82 0.00 0.00 66.70 66.87 3mdi h VAL 60 Cb 1.27 0.71 -0.03 0.00 -1.52 0.00 0.00 31.29 31.72 3mdi h VAL 60 CO 0.30 0.16 0.37 0.00 0.02 0.00 0.00 177.57 178.42 3mdi h ALA 61 N 1.06 0.79 -0.79 1.67 0.00 -2.00 -2.42 119.26 117.57 3mdi h ALA 61 Ca 0.14 -0.08 -0.01 0.00 0.00 0.00 0.00 54.91 54.96 3mdi h ALA 61 Cb 0.07 -0.25 -0.04 0.00 0.00 0.00 0.00 17.79 17.57 3mdi h ALA 61 CO -0.02 0.27 0.47 0.00 0.00 0.00 0.00 179.25 179.97 3mdi h ALA 62 N 1.19 1.01 -0.28 0.00 0.00 -1.93 -1.26 119.26 117.99 3mdi h ALA 62 Ca 0.22 -0.10 0.05 0.00 0.00 0.00 0.00 54.91 55.08 3mdi h ALA 62 Cb -0.02 -0.32 -0.04 0.00 0.00 0.00 0.00 17.79 17.41 3mdi h ALA 62 CO -0.04 0.49 -0.00 -0.09 0.00 0.00 0.00 179.25 179.61 3mdi h ARG 63 N 1.09 0.08 -0.01 0.00 2.43 -0.83 -0.79 114.38 116.35 3mdi h ARG 63 Ca 0.28 -0.00 -0.12 0.00 -0.81 0.00 0.00 59.98 59.33 3mdi h ARG 63 Cb -0.02 -0.02 -0.02 0.00 -0.42 0.00 0.00 29.97 29.49 3mdi h ARG 63 CO -0.05 0.05 -0.57 0.74 -1.51 0.00 0.00 179.97 178.63 3mdi h PHE 64 N 0.08 0.02 -0.45 2.20 0.04 -1.22 -1.20 116.94 116.42 3mdi h PHE 64 Ca 0.13 -0.01 -0.01 0.00 2.80 0.00 0.00 57.97 60.88 3mdi h PHE 64 Cb 0.18 -0.00 -0.02 0.00 2.20 0.00 0.00 35.95 38.30 3mdi h PHE 64 CO -0.21 0.59 0.23 0.37 -0.60 0.00 0.00 178.31 178.69 3mdi h GLN 65 N 0.01 0.64 -0.05 1.51 5.75 -0.72 0.03 115.11 122.28 3mdi h GLN 65 Ca -0.01 -0.09 -0.15 0.00 -0.15 0.00 0.00 58.65 58.26 3mdi h GLN 65 Cb 1.02 -0.12 -0.01 0.00 1.07 0.00 0.00 27.48 29.44 3mdi h GLN 65 CO 0.08 0.53 -0.65 -0.09 -2.65 0.00 0.00 178.83 176.05 3mdi h ARG 66 N 0.59 0.21 -0.25 1.69 2.43 -1.01 -0.22 114.38 117.82 3mdi h ARG 66 Ca 0.16 -0.15 0.00 0.00 -0.81 0.00 0.00 59.98 59.17 3mdi h ARG 66 Cb 0.09 0.03 -0.01 0.00 -0.42 0.00 0.00 29.97 29.65 3mdi h ARG 66 CO -0.02 0.78 0.16 1.98 -1.51 0.00 0.00 179.97 181.36 3mdi h MET 67 N 0.15 0.34 0.19 0.20 4.05 -1.06 -1.37 114.93 117.43 3mdi h MET 67 Ca -0.01 -0.02 -0.00 0.00 -0.28 0.00 0.00 59.70 59.39 3mdi h MET 67 Cb 1.17 -0.07 -0.01 0.00 -0.80 0.00 0.00 31.60 31.88 3mdi h MET 67 CO 0.10 0.24 -0.16 0.00 0.23 0.00 0.00 176.91 177.32 3mdi h ARG 68 N 0.34 -0.35 -0.25 0.39 3.08 -0.67 -0.81 114.38 116.11 3mdi h ARG 68 Ca 0.09 0.02 0.06 0.00 0.07 0.00 0.00 59.98 60.23 3mdi h ARG 68 Cb -0.02 0.08 -0.07 0.00 0.08 0.00 0.00 29.97 30.03 3mdi h ARG 68 CO -0.02 -0.23 -0.28 0.93 -1.07 0.00 0.00 179.97 179.30 3mdi h GLU 69 N -0.36 -0.28 0.00 0.04 5.08 -0.96 -2.44 114.58 115.65 3mdi h GLU 69 Ca -0.01 0.02 -0.08 0.00 -1.00 0.00 0.00 59.36 58.29 3mdi h GLU 69 Cb 0.33 0.06 -0.01 0.00 0.50 0.00 0.00 28.75 29.63 3mdi h GLU 69 CO -0.02 -0.19 -0.39 0.93 -1.00 0.00 0.00 179.01 178.35 3mdi h GLU 70 N -0.29 0.00 -0.03 2.33 5.08 -1.20 -2.94 114.58 117.53 3mdi h GLU 70 Ca 0.13 0.00 -0.00 0.00 -1.00 0.00 0.00 59.36 58.49 3mdi h GLU 70 Cb 0.50 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 29.75 3mdi h GLU 70 CO -0.41 0.39 0.01 0.35 -1.00 0.00 0.00 179.01 178.35 3mdi h PHE 71 N 0.00 0.04 -0.88 4.33 3.57 -0.69 0.21 116.94 123.52 3mdi h PHE 71 Ca -0.00 -0.00 0.26 0.00 3.53 0.00 0.00 57.97 61.75 3mdi h PHE 71 Cb 0.88 -0.01 -0.04 0.00 2.79 0.00 0.00 35.95 39.58 3mdi h PHE 71 CO 0.00 0.21 0.66 -0.44 -2.23 0.00 0.00 178.31 176.50 3mdi h ASP 72 N -0.13 0.00 0.00 0.41 3.32 -1.27 -0.18 116.42 118.57 3mdi h ASP 72 Ca 0.01 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.06 3mdi h ASP 72 Cb 0.18 0.00 0.00 0.00 0.22 0.00 0.00 39.33 39.73 3mdi h ASP 72 CO -0.00 0.00 -1.16 0.29 -1.72 0.00 0.00 179.24 176.65 3mdi n LYS 73 N -4.18 0.55 0.00 3.56 5.02 -0.89 -4.74 118.16 117.48 3mdi n LYS 73 Ca 0.18 -0.04 0.00 0.00 -2.02 0.00 0.00 58.31 56.43 3mdi n LYS 73 Cb 0.97 -1.10 0.00 0.00 -0.02 0.00 0.00 35.03 34.89 3mdi n LYS 73 CO 0.00 0.00 0.00 1.51 -0.52 0.00 0.00 177.40 178.39 3mdi n ILE 74 N -1.64 0.00 -0.44 -0.18 0.00 0.69 -5.08 119.36 112.71 3mdi n ILE 74 Ca -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 62.75 62.72 3mdi n ILE 74 Cb 0.13 0.31 0.00 0.00 0.00 0.00 0.00 39.64 40.08 3mdi n ILE 74 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 176.55 177.16 3mdi n GLY 75 N 0.47 -1.28 3.65 4.50 0.00 -0.08 -4.98 105.19 107.46 3mdi n GLY 75 Ca 0.00 -1.87 -0.47 0.00 0.00 0.00 0.00 46.02 43.68 3mdi n GLY 75 CO 0.00 0.00 0.00 -0.13 0.00 0.00 0.00 173.32 173.19 3mdi n MET 76 N 0.00 1.91 -2.27 1.61 0.00 -1.26 -4.08 117.12 113.02 3mdi n MET 76 Ca 0.00 0.68 -0.41 0.00 -0.00 0.00 0.00 57.70 57.97 3mdi n MET 76 Cb 0.00 -2.38 -0.03 0.00 0.00 0.00 0.00 33.22 30.81 3mdi n MET 76 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 175.97 176.47 3mdi s ARG 77 N 0.31 4.44 -0.28 2.12 3.52 -0.23 -4.89 118.95 123.95 3mdi s ARG 77 Ca 0.75 2.01 -0.01 0.00 -0.13 0.00 0.00 55.73 58.35 3mdi s ARG 77 Cb -0.72 -3.18 0.04 0.00 -1.56 0.00 0.00 34.95 29.53 3mdi s ARG 77 CO 0.44 -0.14 -0.03 1.03 -0.81 0.00 0.00 175.30 175.79 3mdi s ARG 78 N -0.63 2.52 0.02 5.12 0.52 -1.26 0.11 118.95 125.34 3mdi s ARG 78 Ca 0.53 -1.19 0.05 0.00 -0.52 0.00 0.00 55.73 54.59 3mdi s ARG 78 Cb -0.36 -3.08 -0.03 0.00 0.52 0.00 0.00 34.95 32.00 3mdi s ARG 78 CO 0.41 -0.55 -0.13 0.99 0.02 0.00 0.00 175.30 176.05 3mdi s THR 79 N 1.25 3.20 0.01 0.02 2.01 0.94 -1.26 115.64 121.82 3mdi s THR 79 Ca -0.04 -0.98 0.04 0.00 0.31 0.00 0.00 61.69 61.02 3mdi s THR 79 Cb -0.19 -2.37 -0.01 0.00 0.01 0.00 0.00 72.50 69.94 3mdi s THR 79 CO -0.03 0.37 -0.14 0.68 -0.69 0.00 0.00 174.62 174.81 3mdi s VAL 80 N -0.95 1.10 0.01 3.82 -7.23 -0.56 -0.99 120.40 115.59 3mdi s VAL 80 Ca 0.16 -0.74 -0.02 0.00 -1.81 0.00 0.00 61.98 59.57 3mdi s VAL 80 Cb -0.11 -0.95 -0.01 0.00 0.56 0.00 0.00 36.38 35.88 3mdi s VAL 80 CO 0.06 0.20 0.02 -1.61 -0.31 0.00 0.00 175.10 173.46 3mdi s GLU 81 N -0.63 0.30 -0.01 4.82 2.02 -0.63 -1.24 118.70 123.33 3mdi s GLU 81 Ca 0.04 -0.42 0.02 0.00 0.02 0.00 0.00 54.97 54.63 3mdi s GLU 81 Cb -0.06 0.11 -0.03 0.00 0.10 0.00 0.00 34.13 34.25 3mdi s GLU 81 CO 0.00 -0.06 -0.06 0.20 0.02 0.00 0.00 175.26 175.37 3mdi s GLY 82 N -1.14 1.75 -0.36 -1.39 0.00 0.08 -1.04 107.32 105.23 3mdi s GLY 82 Ca -0.12 -0.98 -0.02 0.00 0.00 0.00 0.00 44.72 43.59 3mdi s GLY 82 CO -0.00 -0.82 0.12 0.14 0.00 0.00 0.00 173.10 172.53 3mdi s VAL 83 N -0.96 3.15 -0.17 1.40 1.01 0.55 -4.12 120.40 121.26 3mdi s VAL 83 Ca 0.16 -1.78 -0.11 0.00 0.00 0.00 0.00 61.98 60.25 3mdi s VAL 83 Cb -0.11 -3.03 -0.05 0.00 0.00 0.00 0.00 36.38 33.19 3mdi s VAL 83 CO 0.06 -0.45 0.20 -0.76 0.00 0.00 0.00 175.10 174.16 3mdi s LEU 84 N 1.18 4.25 -0.05 3.92 1.02 -1.26 -1.48 118.68 126.27 3mdi s LEU 84 Ca 0.03 0.39 0.04 0.00 0.02 0.00 0.00 54.13 54.61 3mdi s LEU 84 Cb -0.21 -2.21 -0.00 0.00 0.02 0.00 0.00 46.19 43.78 3mdi s LEU 84 CO -0.03 0.18 -0.17 -0.63 0.02 0.00 0.00 176.35 175.72 3mdi s ILE 85 N 0.19 1.41 0.36 -0.59 1.01 -1.26 -1.33 121.20 121.00 3mdi s ILE 85 Ca 0.13 -0.70 0.06 0.00 0.00 0.00 0.00 60.65 60.14 3mdi s ILE 85 Cb -0.12 -1.22 -0.07 0.00 0.01 0.00 0.00 42.46 41.06 3mdi s ILE 85 CO 0.01 0.41 0.02 0.68 0.00 0.00 0.00 174.94 176.06 3mdi s VAL 86 N 0.11 1.68 0.20 2.92 -7.23 -0.18 -4.56 120.40 113.33 3mdi s VAL 86 Ca -0.05 -2.02 0.10 0.00 -1.81 0.00 0.00 61.98 58.19 3mdi s VAL 86 Cb -0.12 -2.85 -0.04 0.00 0.56 0.00 0.00 36.38 33.92 3mdi s VAL 86 CO 0.03 -0.04 -0.20 -1.38 -0.31 0.00 0.00 175.10 173.20 3mdi s HIS 87 N -2.95 2.02 -0.13 2.82 -3.43 -0.32 0.43 115.29 113.73 3mdi s HIS 87 Ca 0.35 -0.42 -0.03 0.00 -0.80 0.00 0.00 55.06 54.15 3mdi s HIS 87 Cb 0.09 -0.97 0.05 0.00 -1.43 0.00 0.00 32.58 30.31 3mdi s HIS 87 CO 0.16 0.45 0.05 -2.00 -2.00 0.00 0.00 174.74 171.41 3mdi s GLU 88 N -2.97 0.28 -1.13 -0.38 2.12 -0.04 -2.17 118.70 114.41 3mdi s GLU 88 Ca 0.20 -0.04 -0.00 0.00 0.36 0.00 0.00 54.97 55.50 3mdi s GLU 88 Cb -0.06 -1.47 -0.00 0.00 0.26 0.00 0.00 34.13 32.86 3mdi s GLU 88 CO 0.09 -0.52 0.94 0.72 -0.54 0.00 0.00 175.26 175.95 3mdi n HIS 89 N 5.20 -2.07 -1.77 5.30 8.25 -1.26 -2.07 115.22 126.80 3mdi n HIS 89 Ca -0.07 0.89 -0.21 0.00 -0.26 0.00 0.00 57.72 58.07 3mdi n HIS 89 Cb 0.49 -4.91 -0.07 0.00 1.12 0.00 0.00 29.99 26.62 3mdi n HIS 89 CO 0.00 0.00 0.00 0.54 0.64 0.00 0.00 176.34 177.52 3mdi n ARG 90 N -3.94 -1.51 -4.07 -0.41 1.74 -1.26 -4.98 116.66 102.23 3mdi n ARG 90 Ca -0.27 1.17 -0.33 0.00 -0.77 0.00 0.00 57.85 57.64 3mdi n ARG 90 Cb 0.66 -5.61 -0.15 0.00 -1.02 0.00 0.00 32.46 26.33 3mdi n ARG 90 CO 0.00 0.00 0.00 -0.51 -1.52 0.00 0.00 177.63 175.60 3mdi s LEU 91 N -5.00 2.40 0.21 0.55 1.43 -0.88 -5.05 118.68 112.33 3mdi s LEU 91 Ca 0.00 -0.66 -0.32 0.00 -1.03 0.00 0.00 54.13 52.12 3mdi s LEU 91 Cb 0.00 -1.54 -0.13 0.00 0.03 0.00 0.00 46.19 44.55 3mdi s LEU 91 CO 0.00 -0.02 1.49 -2.65 0.23 0.00 0.00 176.35 175.40 3mdi n PRO 92 N 4.64 2.13 -4.64 1.29 -0.02 -1.26 -0.86 135.00 136.28 3mdi n PRO 92 Ca -0.20 0.76 -0.24 0.00 -2.02 0.00 0.00 63.50 61.80 3mdi n PRO 92 Cb 0.50 -2.48 -0.16 0.00 -0.02 0.00 0.00 33.50 31.34 3mdi n PRO 92 CO 0.00 0.00 0.00 -1.01 1.98 0.00 0.00 175.50 176.47 3mdi s HIS 93 N 0.36 1.46 -0.04 6.00 3.76 0.17 -2.95 115.29 124.05 3mdi s HIS 93 Ca 0.72 -0.46 -0.18 0.00 -0.15 0.00 0.00 55.06 55.00 3mdi s HIS 93 Cb -0.65 -1.03 -0.05 0.00 1.11 0.00 0.00 32.58 31.96 3mdi s HIS 93 CO 0.44 -0.20 0.49 0.08 -0.85 0.00 0.00 174.74 174.70 3mdi s VAL 94 N 0.33 5.03 -0.12 -0.90 1.01 0.33 -1.01 120.40 125.07 3mdi s VAL 94 Ca -0.08 1.00 -0.29 0.00 0.00 0.00 0.00 61.98 62.60 3mdi s VAL 94 Cb -0.13 -3.81 -0.01 0.00 0.00 0.00 0.00 36.38 32.43 3mdi s VAL 94 CO 0.03 0.45 1.02 -0.76 0.00 0.00 0.00 175.10 175.83 3mdi s LEU 95 N -0.28 4.22 0.03 3.92 1.43 -0.44 -0.53 118.68 127.03 3mdi s LEU 95 Ca 0.26 1.51 0.07 0.00 -1.03 0.00 0.00 54.13 54.95 3mdi s LEU 95 Cb -0.17 -3.55 -0.02 0.00 0.03 0.00 0.00 46.19 42.48 3mdi s LEU 95 CO 0.13 -0.49 -0.22 -0.76 0.23 0.00 0.00 176.35 175.25 3mdi s LEU 96 N 2.21 2.13 -0.11 1.79 1.43 0.44 -4.70 118.68 121.87 3mdi s LEU 96 Ca 0.48 -0.50 -0.24 0.00 -1.03 0.00 0.00 54.13 52.84 3mdi s LEU 96 Cb -0.18 -1.06 -0.03 0.00 0.03 0.00 0.00 46.19 44.95 3mdi s LEU 96 CO 0.16 0.21 0.75 -0.76 0.23 0.00 0.00 176.35 176.94 3mdi s LEU 97 N -1.00 4.26 -0.19 1.79 1.43 -0.40 -0.44 118.68 124.13 3mdi s LEU 97 Ca 0.08 1.17 -0.07 0.00 -1.03 0.00 0.00 54.13 54.28 3mdi s LEU 97 Cb -0.09 -3.14 -0.04 0.00 0.03 0.00 0.00 46.19 42.96 3mdi s LEU 97 CO 0.01 -0.23 0.06 -1.58 0.23 0.00 0.00 176.35 174.85 3mdi s GLN 98 N 1.35 3.93 -0.29 1.70 0.74 0.22 -1.09 119.66 126.23 3mdi s GLN 98 Ca 0.38 -0.36 -0.03 0.00 0.05 0.00 0.00 55.36 55.39 3mdi s GLN 98 Cb -0.17 -3.23 0.03 0.00 1.10 0.00 0.00 33.01 30.74 3mdi s GLN 98 CO 0.16 0.21 0.01 -0.51 -0.55 0.00 0.00 175.29 174.60 3mdi s LEU 99 N 0.56 3.70 0.00 3.68 1.02 0.75 -1.63 118.68 126.75 3mdi s LEU 99 Ca 0.03 -1.00 0.00 0.00 0.02 0.00 0.00 54.13 53.18 3mdi s LEU 99 Cb -0.13 -1.75 0.00 0.00 0.02 0.00 0.00 46.19 44.33 3mdi s LEU 99 CO 0.01 -0.21 0.00 0.61 0.02 0.00 0.00 176.35 176.78 3mdi n GLY 100 N 4.71 1.71 0.02 -3.19 0.00 -1.26 -3.06 105.19 104.11 3mdi n GLY 100 Ca -0.14 -0.50 -0.00 0.00 0.00 0.00 0.00 46.02 45.37 3mdi n GLY 100 CO 0.00 0.00 0.00 -1.30 0.00 0.00 0.00 173.32 172.02 3mdi n THR 101 N 0.00 0.21 0.11 2.61 -2.24 -1.26 -4.80 114.28 108.91 3mdi n THR 101 Ca 0.00 -0.19 0.01 0.00 -2.27 0.00 0.00 64.05 61.61 3mdi n THR 101 Cb 0.00 -0.33 0.01 0.00 -2.10 0.00 0.00 70.33 67.91 3mdi n THR 101 CO 0.00 0.00 0.00 0.35 -0.57 0.00 0.00 175.07 174.85 3mdi n THR 102 N -1.98 0.00 -5.21 4.28 -2.24 -1.26 -5.00 114.28 102.87 3mdi n THR 102 Ca -0.05 -0.49 -0.32 0.00 -2.27 0.00 0.00 64.05 60.92 3mdi n THR 102 Cb 0.45 1.04 -0.16 0.00 -2.10 0.00 0.00 70.33 69.57 3mdi n THR 102 CO 0.00 0.00 0.00 0.12 -0.57 0.00 0.00 175.07 174.62 3mdi s PHE 103 N -0.45 2.46 -0.01 4.78 5.36 -1.17 -4.98 117.98 123.96 3mdi s PHE 103 Ca 0.03 -0.55 0.03 0.00 -0.96 0.00 0.00 56.93 55.47 3mdi s PHE 103 Cb 0.02 -1.58 -0.01 0.00 -0.34 0.00 0.00 43.02 41.11 3mdi s PHE 103 CO 0.05 -0.11 -0.10 -0.06 -1.46 0.00 0.00 175.22 173.55 3mdi s PHE 104 N -0.36 0.87 0.05 10.12 0.08 -1.26 -0.18 117.98 127.30 3mdi s PHE 104 Ca 0.02 -0.17 -0.00 0.00 0.12 0.00 0.00 56.93 56.91 3mdi s PHE 104 Cb -0.12 -0.56 -0.03 0.00 -0.57 0.00 0.00 43.02 41.73 3mdi s PHE 104 CO 0.02 -0.01 -0.04 -1.59 -0.10 0.00 0.00 175.22 173.50 3mdi s LYS 105 N -0.23 0.54 0.45 0.44 -2.85 -0.25 -4.98 119.74 112.86 3mdi s LYS 105 Ca 0.04 -1.02 -0.21 0.00 -1.00 0.00 0.00 55.97 53.77 3mdi s LYS 105 Cb -0.04 0.11 -0.10 0.00 -2.06 0.00 0.00 37.83 35.74 3mdi s LYS 105 CO -0.00 -0.07 0.99 -0.51 0.10 0.00 0.00 175.35 175.85 3mdi s LEU 106 N -2.42 3.93 0.20 2.77 1.43 -1.26 -1.27 118.68 122.05 3mdi s LEU 106 Ca -0.00 1.81 -0.31 0.00 -1.03 0.00 0.00 54.13 54.59 3mdi s LEU 106 Cb 0.01 -4.51 -0.10 0.00 0.03 0.00 0.00 46.19 41.62 3mdi s LEU 106 CO -0.06 -0.52 1.52 -2.16 0.23 0.00 0.00 176.35 175.36 3mdi s PRO 107 N -3.13 4.23 0.00 1.29 0.04 -1.26 -4.83 135.00 131.34 3mdi s PRO 107 Ca 0.63 2.35 0.00 0.00 0.04 0.00 0.00 61.00 64.02 3mdi s PRO 107 Cb -0.13 -3.13 0.00 0.00 0.04 0.00 0.00 34.50 31.28 3mdi s PRO 107 CO 0.17 -0.54 0.00 0.41 0.04 0.00 0.00 177.00 177.08 3mdi n GLY 108 N 3.10 -0.54 0.00 0.56 0.00 -1.26 -0.74 105.19 106.31 3mdi n GLY 108 Ca 0.11 -0.83 0.00 0.00 0.00 0.00 0.00 46.02 45.29 3mdi n GLY 108 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3mdi n GLY 109 N 0.00 -0.40 3.73 -0.02 0.00 -0.37 -4.93 105.19 103.19 3mdi n GLY 109 Ca 0.00 -1.08 -0.38 0.00 0.00 0.00 0.00 46.02 44.55 3mdi n GLY 109 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 3mdi s GLU 110 N -2.00 4.34 0.33 1.61 2.02 -1.26 -1.50 118.70 122.24 3mdi s GLU 110 Ca 0.00 0.56 -0.28 0.00 0.02 0.00 0.00 54.97 55.27 3mdi s GLU 110 Cb 0.00 -3.42 -0.10 0.00 0.10 0.00 0.00 34.13 30.71 3mdi s GLU 110 CO 0.00 0.18 1.21 -0.51 0.02 0.00 0.00 175.26 176.16 3mdi s LEU 111 N 0.52 4.42 0.56 1.80 1.43 -0.39 -4.99 118.68 122.04 3mdi s LEU 111 Ca 0.29 2.49 -0.18 0.00 -1.03 0.00 0.00 54.13 55.69 3mdi s LEU 111 Cb -0.16 -3.72 -0.05 0.00 0.03 0.00 0.00 46.19 42.29 3mdi s LEU 111 CO 0.13 -0.44 1.08 0.20 0.23 0.00 0.00 176.35 177.55 3mdi s ASN 112 N -0.75 5.78 0.06 2.29 0.01 -1.26 -4.80 114.94 116.28 3mdi s ASN 112 Ca 0.49 1.98 -0.35 0.00 -0.71 0.00 0.00 52.86 54.28 3mdi s ASN 112 Cb -0.35 -2.56 -0.14 0.00 0.41 0.00 0.00 41.25 38.61 3mdi s ASN 112 CO 0.46 -1.17 1.64 -2.65 -1.51 0.00 0.00 177.10 173.88 3mdi n PRO 113 N -1.63 2.00 0.00 -0.60 -0.02 -1.26 -1.22 135.00 132.28 3mdi n PRO 113 Ca 0.10 0.73 0.00 0.00 -2.02 0.00 0.00 63.50 62.31 3mdi n PRO 113 Cb 0.52 -2.50 0.00 0.00 -0.02 0.00 0.00 33.50 31.50 3mdi n PRO 113 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3mdi n GLY 114 N 3.63 2.61 3.76 -1.23 0.00 -1.26 -5.01 105.19 107.69 3mdi n GLY 114 Ca 0.19 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.82 3mdi n GLY 114 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 3mdi s GLU 115 N -0.32 3.61 0.32 1.61 2.12 -0.36 -4.97 118.70 120.71 3mdi s GLU 115 Ca 0.00 2.33 -0.28 0.00 0.36 0.00 0.00 54.97 57.38 3mdi s GLU 115 Cb 0.00 -2.58 -0.10 0.00 0.26 0.00 0.00 34.13 31.71 3mdi s GLU 115 CO 0.00 -0.85 1.16 0.34 -0.54 0.00 0.00 175.26 175.37 3mdi s ASP 116 N -0.65 6.99 0.08 -1.70 2.15 -1.26 -4.91 116.67 117.38 3mdi s ASP 116 Ca 0.63 2.38 -0.28 0.00 0.43 0.00 0.00 52.55 55.70 3mdi s ASP 116 Cb -0.42 -2.63 -0.16 0.00 -0.30 0.00 0.00 42.92 39.41 3mdi s ASP 116 CO 0.53 -0.35 1.68 -0.33 -0.17 0.00 0.00 175.17 176.53 3mdi h GLU 117 N 3.44 -0.45 -0.12 4.34 5.08 -1.98 0.27 114.58 125.17 3mdi h GLU 117 Ca -0.48 0.03 -0.06 0.00 -1.00 0.00 0.00 59.36 57.85 3mdi h GLU 117 Cb 1.22 0.10 -0.00 0.00 0.50 0.00 0.00 28.75 30.57 3mdi h GLU 117 CO 0.66 -0.30 -0.16 0.28 -1.00 0.00 0.00 179.01 178.49 3mdi h VAL 118 N -0.47 1.37 -0.66 3.13 2.07 -1.97 -1.18 116.25 118.55 3mdi h VAL 118 Ca -0.04 -1.38 0.11 0.00 0.82 0.00 0.00 66.70 66.21 3mdi h VAL 118 Cb 0.37 2.01 -0.08 0.00 -1.52 0.00 0.00 31.29 32.07 3mdi h VAL 118 CO 0.05 0.40 0.26 -0.33 0.02 0.00 0.00 177.57 177.97 3mdi h GLU 119 N -0.10 0.43 -0.54 1.57 5.08 -1.97 -1.02 114.58 118.03 3mdi h GLU 119 Ca 0.01 -0.03 -0.01 0.00 -1.00 0.00 0.00 59.36 58.34 3mdi h GLU 119 Cb 0.71 -0.10 -0.03 0.00 0.50 0.00 0.00 28.75 29.84 3mdi h GLU 119 CO 0.04 0.28 0.31 0.78 -1.00 0.00 0.00 179.01 179.42 3mdi h GLY 120 N 0.44 0.78 1.11 -3.84 0.00 -0.33 -1.87 103.07 99.35 3mdi h GLY 120 Ca 0.34 -0.32 -0.18 0.00 0.00 0.00 0.00 47.33 47.17 3mdi h GLY 120 CO -0.33 0.31 -0.51 -2.00 0.00 0.00 0.00 176.54 174.02 3mdi h LEU 121 N 0.74 0.94 -0.52 3.11 5.85 -0.07 -1.94 115.31 123.42 3mdi h LEU 121 Ca 0.19 -0.53 0.02 0.00 0.84 0.00 0.00 57.88 58.41 3mdi h LEU 121 Cb -0.00 -0.27 -0.03 0.00 0.37 0.00 0.00 40.66 40.72 3mdi h LEU 121 CO -0.03 1.29 0.32 0.11 -0.34 0.00 0.00 178.44 179.78 3mdi h LYS 122 N 0.62 0.62 -0.08 1.25 1.57 -1.02 0.81 116.57 120.34 3mdi h LYS 122 Ca 0.02 -0.04 0.04 0.00 -1.87 0.00 0.00 60.65 58.80 3mdi h LYS 122 Cb 1.11 -0.14 -0.06 0.00 0.08 0.00 0.00 32.23 33.23 3mdi h LYS 122 CO 0.11 0.41 -0.29 -0.09 -0.57 0.00 0.00 179.45 179.02 3mdi h ARG 123 N 0.64 -0.38 -0.40 3.15 2.43 -1.25 -2.29 114.38 116.28 3mdi h ARG 123 Ca 0.21 0.03 -0.06 0.00 -0.81 0.00 0.00 59.98 59.35 3mdi h ARG 123 Cb 0.01 0.09 -0.02 0.00 -0.42 0.00 0.00 29.97 29.62 3mdi h ARG 123 CO -0.09 -0.25 0.01 -0.07 -1.51 0.00 0.00 179.97 178.06 3mdi h LEU 124 N -0.39 0.59 -0.53 3.80 3.38 -0.99 -1.83 115.31 119.34 3mdi h LEU 124 Ca 0.08 -0.12 -0.05 0.00 0.09 0.00 0.00 57.88 57.88 3mdi h LEU 124 Cb 0.52 -0.16 -0.02 0.00 0.09 0.00 0.00 40.66 41.09 3mdi h LEU 124 CO -0.30 0.66 0.13 0.24 0.09 0.00 0.00 178.44 179.26 3mdi h MET 125 N 0.60 0.84 -0.35 1.13 2.86 -0.68 -2.24 114.93 117.08 3mdi h MET 125 Ca 0.12 -0.20 -0.12 0.00 -2.06 0.00 0.00 59.70 57.45 3mdi h MET 125 Cb 0.37 -0.11 -0.01 0.00 0.06 0.00 0.00 31.60 31.91 3mdi h MET 125 CO 0.01 0.80 -0.24 1.79 1.06 0.00 0.00 176.91 180.33 3mdi h THR 126 N 0.74 1.29 -0.22 2.22 1.35 -1.24 0.28 112.91 117.32 3mdi h THR 126 Ca 0.17 -1.38 0.06 0.00 -0.55 0.00 0.00 66.41 64.70 3mdi h THR 126 Cb 0.33 1.41 -0.07 0.00 -1.73 0.00 0.00 68.15 68.10 3mdi h THR 126 CO 0.00 0.45 -0.22 -0.33 -0.25 0.00 0.00 175.52 175.18 3mdi h GLU 127 N 0.57 -0.22 0.00 4.72 5.08 -1.27 0.35 114.58 123.80 3mdi h GLU 127 Ca 0.07 0.02 -0.13 0.00 -1.00 0.00 0.00 59.36 58.31 3mdi h GLU 127 Cb 0.80 0.05 -0.02 0.00 0.50 0.00 0.00 28.75 30.08 3mdi h GLU 127 CO 0.06 -0.15 -1.01 -0.84 -1.00 0.00 0.00 179.01 176.07 3mdi h ILE 128 N -0.23 0.61 0.00 3.13 3.07 -1.36 -3.40 117.51 119.32 3mdi h ILE 128 Ca 0.13 -2.01 0.00 0.00 1.55 0.00 0.00 64.86 64.53 3mdi h ILE 128 Cb 0.43 2.15 0.00 0.00 -0.27 0.00 0.00 36.82 39.14 3mdi h ILE 128 CO -0.36 0.35 0.00 0.18 -1.05 0.00 0.00 178.15 177.27 3mdi n LEU 129 N -3.01 0.10 -4.73 0.16 4.32 0.97 -4.11 117.00 110.69 3mdi n LEU 129 Ca -0.04 -0.28 -0.42 0.00 -0.02 0.00 0.00 56.01 55.25 3mdi n LEU 129 Cb 0.78 0.00 -0.03 0.00 -1.62 0.00 0.00 43.42 42.55 3mdi n LEU 129 CO 0.42 0.02 1.24 -0.83 -1.22 0.00 0.00 177.39 177.03 3mdi s GLY 130 N -0.38 1.73 0.99 -0.72 0.00 0.12 -1.59 107.32 107.47 3mdi s GLY 130 Ca 0.00 1.46 -0.13 0.00 0.00 0.00 0.00 44.72 46.04 3mdi s GLY 130 CO 0.00 2.61 0.49 -0.96 0.00 0.00 0.00 173.10 175.24 3mdi n ARG 131 N 3.32 -0.68 -0.00 2.90 1.85 -1.26 -4.19 116.66 118.60 3mdi n ARG 131 Ca 0.12 -0.16 0.09 0.00 -1.00 0.00 0.00 57.85 56.90 3mdi n ARG 131 Cb 0.38 -1.93 -0.11 0.00 -1.05 0.00 0.00 32.46 29.74 3mdi n ARG 131 CO 0.00 0.00 0.00 1.04 -0.01 0.00 0.00 177.63 178.66 3mdi n GLN 132 N -2.36 0.93 0.00 2.89 1.13 -1.26 -4.60 117.38 114.11 3mdi n GLN 132 Ca 0.06 -0.05 0.00 0.00 -1.94 0.00 0.00 57.00 55.07 3mdi n GLN 132 Cb 0.55 -1.37 0.00 0.00 0.11 0.00 0.00 30.24 29.53 3mdi n GLN 132 CO 0.00 0.00 0.00 -0.40 -1.44 0.00 0.00 177.06 175.22 3mdi n ASP 133 N -1.65 1.11 0.00 1.08 5.68 -1.26 -4.80 116.55 116.71 3mdi n ASP 133 Ca 0.01 -1.63 0.00 0.00 -0.50 0.00 0.00 54.79 52.67 3mdi n ASP 133 Cb 0.34 -0.41 0.00 0.00 -1.14 0.00 0.00 41.12 39.91 3mdi n ASP 133 CO 0.00 0.00 0.00 0.61 -1.33 0.00 0.00 177.20 176.48 3mdi n GLY 134 N 0.18 1.80 3.59 6.12 0.00 -1.26 -4.89 105.19 110.73 3mdi n GLY 134 Ca 0.00 0.00 -0.45 0.00 0.00 0.00 0.00 46.02 45.57 3mdi n GLY 134 CO 0.00 0.00 0.00 -0.62 0.00 0.00 0.00 173.32 172.70 3mdi n VAL 135 N -0.05 0.39 -2.88 1.61 0.31 -1.26 -4.90 118.33 111.55 3mdi n VAL 135 Ca 0.00 -0.37 -0.41 0.00 -0.01 0.00 0.00 64.34 63.56 3mdi n VAL 135 Cb 0.00 -2.34 -0.04 0.00 -0.91 0.00 0.00 33.84 30.55 3mdi n VAL 135 CO 0.00 0.00 0.00 -1.48 -1.32 0.00 0.00 176.83 174.03 3mdi s LEU 136 N 7.38 4.33 0.57 7.52 0.05 -1.26 -4.72 118.68 132.54 3mdi s LEU 136 Ca 1.00 1.40 -0.20 0.00 0.05 0.00 0.00 54.13 56.38 3mdi s LEU 136 Cb -0.46 -3.32 -0.04 0.00 -2.05 0.00 0.00 46.19 40.32 3mdi s LEU 136 CO 0.39 -0.21 1.26 -1.58 -0.55 0.00 0.00 176.35 175.67 3mdi s GLN 137 N 1.04 3.07 -0.31 1.48 2.00 -1.26 -5.02 119.66 120.66 3mdi s GLN 137 Ca 0.44 1.99 0.01 0.00 -2.00 0.00 0.00 55.36 55.80 3mdi s GLN 137 Cb -0.19 -2.09 0.07 0.00 0.80 0.00 0.00 33.01 31.60 3mdi s GLN 137 CO 0.22 -1.17 0.01 0.34 -0.50 0.00 0.00 175.29 174.19 3mdi s ASP 138 N -1.32 4.78 -0.08 6.67 2.15 -1.26 -5.10 116.67 122.51 3mdi s ASP 138 Ca 0.74 -1.61 -0.23 0.00 0.43 0.00 0.00 52.55 51.88 3mdi s ASP 138 Cb -0.34 -1.66 -0.03 0.00 -0.30 0.00 0.00 42.92 40.58 3mdi s ASP 138 CO 0.39 -0.31 0.70 0.26 -0.17 0.00 0.00 175.17 176.04 3mdi s TRP 139 N 1.11 3.55 -0.42 -5.34 0.52 -1.26 -4.80 118.94 112.30 3mdi s TRP 139 Ca -0.01 1.22 -0.14 0.00 0.02 0.00 0.00 56.10 57.19 3mdi s TRP 139 Cb -0.20 -2.81 0.04 0.00 -1.15 0.00 0.00 33.47 29.35 3mdi s TRP 139 CO -0.04 0.05 0.31 0.08 0.02 0.00 0.00 176.95 177.37 3mdi s VAL 140 N 0.96 5.09 -0.37 4.03 1.01 -1.25 -5.04 120.40 124.82 3mdi s VAL 140 Ca 0.37 -0.86 0.03 0.00 0.00 0.00 0.00 61.98 61.51 3mdi s VAL 140 Cb -0.17 -3.92 0.11 0.00 0.00 0.00 0.00 36.38 32.40 3mdi s VAL 140 CO 0.17 -0.40 0.12 -0.63 0.00 0.00 0.00 175.10 174.36 3mdi s ILE 141 N 1.63 1.88 -0.14 2.22 1.01 -1.26 -1.14 121.20 125.41 3mdi s ILE 141 Ca 0.04 -2.30 0.01 0.00 0.00 0.00 0.00 60.65 58.40 3mdi s ILE 141 Cb -0.21 -2.37 0.01 0.00 0.01 0.00 0.00 42.46 39.90 3mdi s ILE 141 CO 0.08 -0.69 0.62 0.47 0.00 0.00 0.00 174.94 175.42 3mdi n ASP 142 N 4.12 1.26 -3.86 3.58 8.00 -1.26 -5.03 116.55 123.36 3mdi n ASP 142 Ca 0.03 -1.20 -0.24 0.00 0.71 0.00 0.00 54.79 54.09 3mdi n ASP 142 Cb 0.39 -0.00 -0.17 0.00 -0.02 0.00 0.00 41.12 41.32 3mdi n ASP 142 CO 0.00 0.00 0.00 -1.81 -0.39 0.00 0.00 177.20 175.00 3mdi s ASP 143 N -0.24 1.73 -0.11 -2.24 1.11 -1.26 -5.06 116.67 110.60 3mdi s ASP 143 Ca 0.02 -0.19 -0.20 0.00 0.18 0.00 0.00 52.55 52.35 3mdi s ASP 143 Cb 0.01 -0.63 -0.04 0.00 1.07 0.00 0.00 42.92 43.33 3mdi s ASP 143 CO 0.01 -0.12 0.54 0.00 1.18 0.00 0.00 175.17 176.79 3mdi n ILE 145 N 3.76 0.13 -3.94 0.00 -5.35 -0.20 -4.90 119.36 108.86 3mdi n ILE 145 Ca -0.05 -0.26 0.01 0.00 -0.27 0.00 0.00 62.75 62.18 3mdi n ILE 145 Cb 0.51 0.06 0.01 0.00 -1.74 0.00 0.00 39.64 38.49 3mdi n ILE 145 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 3mdi n GLY 146 N 2.03 0.39 3.25 3.28 0.00 -1.16 -4.94 105.19 108.03 3mdi n GLY 146 Ca -0.05 -1.02 -0.11 0.00 0.00 0.00 0.00 46.02 44.84 3mdi n GLY 146 CO 0.00 0.00 0.00 -1.31 0.00 0.00 0.00 173.32 172.01 3mdi s ASN 147 N -3.15 -0.46 -0.02 1.61 0.01 -1.26 -1.16 114.94 110.50 3mdi s ASN 147 Ca 0.22 0.82 0.04 0.00 -0.71 0.00 0.00 52.86 53.23 3mdi s ASN 147 Cb -0.01 0.74 -0.00 0.00 0.41 0.00 0.00 41.25 42.38 3mdi s ASN 147 CO 0.00 -0.17 -0.13 0.26 -1.51 0.00 0.00 177.10 175.54 3mdi s TRP 148 N 1.07 1.30 -0.01 2.20 0.52 0.21 -4.28 118.94 119.94 3mdi s TRP 148 Ca -0.07 -0.31 0.06 0.00 0.02 0.00 0.00 56.10 55.80 3mdi s TRP 148 Cb -0.07 -0.87 -0.03 0.00 -1.15 0.00 0.00 33.47 31.35 3mdi s TRP 148 CO -0.09 -0.09 -0.19 -1.58 0.02 0.00 0.00 176.95 175.03 3mdi s TRP 149 N -0.06 2.56 -0.37 -1.98 0.51 0.22 -1.05 118.94 118.77 3mdi s TRP 149 Ca 0.00 -0.26 -0.07 0.00 -2.12 0.00 0.00 56.10 53.65 3mdi s TRP 149 Cb -0.08 -1.54 0.06 0.00 -0.81 0.00 0.00 33.47 31.10 3mdi s TRP 149 CO 0.01 0.16 0.17 0.50 -0.51 0.00 0.00 176.95 177.27 3mdi s ARG 150 N -0.96 2.57 0.19 4.98 3.52 -0.12 -0.85 118.95 128.28 3mdi s ARG 150 Ca 0.12 -1.33 -0.09 0.00 -0.13 0.00 0.00 55.73 54.31 3mdi s ARG 150 Cb -0.10 -3.59 0.09 0.00 -1.56 0.00 0.00 34.95 29.79 3mdi s ARG 150 CO 0.02 -0.80 1.68 -1.00 -0.81 0.00 0.00 175.30 174.39 3mdi h PRO 151 N 8.28 1.11 -5.31 5.12 0.13 -1.87 0.14 132.00 139.60 3mdi h PRO 151 Ca -0.22 -0.31 -0.64 0.00 -0.87 0.00 0.00 66.00 63.96 3mdi h PRO 151 Cb 1.08 -0.12 -0.13 0.00 0.13 0.00 0.00 31.00 31.96 3mdi h PRO 151 CO 0.67 1.03 -0.55 -0.80 -0.23 0.00 0.00 178.00 178.12 3mdi s ASN 152 N -6.51 3.77 -1.02 1.44 -0.87 -1.26 -3.77 114.94 106.72 3mdi s ASN 152 Ca -0.12 -1.56 -0.08 0.00 -1.57 0.00 0.00 52.86 49.53 3mdi s ASN 152 Cb 0.14 0.23 -0.13 0.00 -0.02 0.00 0.00 41.25 41.46 3mdi s ASN 152 CO 0.85 -0.74 2.97 0.49 -2.57 0.00 0.00 177.10 178.11 3mdi n PHE 153 N -1.10 1.52 -3.91 2.20 3.72 -1.26 -4.76 117.46 113.87 3mdi n PHE 153 Ca -0.13 -2.40 -0.09 0.00 -0.05 0.00 0.00 57.45 54.79 3mdi n PHE 153 Cb 0.67 -2.07 -0.08 0.00 -0.94 0.00 0.00 39.48 37.06 3mdi n PHE 153 CO 0.00 0.00 0.00 -1.21 -0.05 0.00 0.00 176.76 175.50 3mdi s GLU 154 N 2.04 0.91 0.43 -1.08 0.41 -1.26 -4.95 118.70 115.20 3mdi s GLU 154 Ca 0.63 -1.06 0.09 0.00 -0.41 0.00 0.00 54.97 54.23 3mdi s GLU 154 Cb 0.20 0.34 0.95 0.00 -1.78 0.00 0.00 34.13 33.84 3mdi s GLU 154 CO -0.04 -0.29 2.06 -1.35 -0.49 0.00 0.00 175.26 175.15 3mdi h PRO 155 N 2.73 0.38 -6.63 0.39 0.11 -2.02 -3.44 132.00 123.52 3mdi h PRO 155 Ca -0.33 -0.03 -0.53 0.00 0.11 0.00 0.00 66.00 65.22 3mdi h PRO 155 Cb 1.20 -0.08 0.04 0.00 0.11 0.00 0.00 31.00 32.27 3mdi h PRO 155 CO 0.55 0.28 0.78 -2.14 -0.21 0.00 0.00 178.00 177.26 3mdi s PRO 156 N -5.31 4.28 0.18 1.05 0.02 -1.26 -5.00 135.00 128.95 3mdi s PRO 156 Ca -0.07 2.23 0.08 0.00 0.02 0.00 0.00 61.00 63.26 3mdi s PRO 156 Cb 0.17 -3.17 -0.04 0.00 0.02 0.00 0.00 34.50 31.47 3mdi s PRO 156 CO 0.72 -0.47 -0.17 -0.65 -0.33 0.00 0.00 177.00 176.09 3mdi s GLN 157 N 0.60 1.31 0.02 5.54 -0.21 -1.26 -4.44 119.66 121.22 3mdi s GLN 157 Ca 0.64 -1.47 0.01 0.00 0.02 0.00 0.00 55.36 54.56 3mdi s GLN 157 Cb -0.41 -1.29 -0.01 0.00 1.00 0.00 0.00 33.01 32.31 3mdi s GLN 157 CO 0.35 0.25 -0.04 0.71 -2.12 0.00 0.00 175.29 174.43 3mdi s TYR 158 N -2.33 0.35 -0.58 0.91 2.02 -0.03 -4.90 117.35 112.78 3mdi s TYR 158 Ca 0.18 -0.29 0.00 0.00 -0.37 0.00 0.00 57.07 56.59 3mdi s TYR 158 Cb -0.04 -0.22 0.00 0.00 -0.40 0.00 0.00 41.96 41.29 3mdi s TYR 158 CO 0.07 -0.07 0.60 -0.35 -1.57 0.00 0.00 175.55 174.23 3mdi n PRO 159 N 2.24 0.85 -3.50 -1.71 -0.04 -1.26 0.71 135.00 132.29 3mdi n PRO 159 Ca -0.18 0.00 -0.12 0.00 -0.04 0.00 0.00 63.50 63.16 3mdi n PRO 159 Cb 0.57 -1.28 -0.03 0.00 -0.04 0.00 0.00 33.50 32.72 3mdi n PRO 159 CO 0.00 0.00 0.00 1.52 -0.04 0.00 0.00 175.50 176.98 3mdi s TYR 160 N -0.52 -0.46 -0.27 0.54 1.13 -1.26 -4.81 117.35 111.70 3mdi s TYR 160 Ca 0.00 0.51 -0.29 0.00 -1.41 0.00 0.00 57.07 55.88 3mdi s TYR 160 Cb 0.00 0.50 -0.01 0.00 -1.10 0.00 0.00 41.96 41.35 3mdi s TYR 160 CO 0.00 -0.59 1.40 0.42 -2.51 0.00 0.00 175.55 174.27 3mdi s ILE 161 N -2.49 4.01 1.00 -3.49 1.01 -1.26 -4.52 121.20 115.46 3mdi s ILE 161 Ca -0.01 1.14 -0.11 0.00 0.00 0.00 0.00 60.65 61.68 3mdi s ILE 161 Cb -0.01 -4.00 0.19 0.00 0.01 0.00 0.00 42.46 38.65 3mdi s ILE 161 CO -0.04 -0.40 1.11 -2.84 0.00 0.00 0.00 174.94 172.77 3mdi s PRO 162 N 4.29 0.35 0.26 2.79 0.02 -1.26 -4.87 135.00 136.58 3mdi s PRO 162 Ca 0.61 1.32 -0.31 0.00 0.02 0.00 0.00 61.00 62.64 3mdi s PRO 162 Cb -0.20 -1.67 -0.12 0.00 0.02 0.00 0.00 34.50 32.54 3mdi s PRO 162 CO 0.25 -3.01 1.60 0.00 -0.33 0.00 0.00 177.00 175.50 3mdi n ALA 163 N -4.48 2.34 -1.54 -1.55 0.00 -1.26 -2.43 120.51 111.59 3mdi n ALA 163 Ca 0.09 0.39 -0.19 0.00 0.00 0.00 0.00 53.44 53.73 3mdi n ALA 163 Cb 0.53 -2.44 -0.08 0.00 0.00 0.00 0.00 19.45 17.45 3mdi n ALA 163 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 177.50 178.22 3mdi n HIS 164 N 2.58 0.00 -3.11 0.00 8.25 -1.26 -4.94 115.22 116.74 3mdi n HIS 164 Ca 0.11 0.00 -0.44 0.00 -0.26 0.00 0.00 57.72 57.13 3mdi n HIS 164 Cb 0.35 -3.23 -0.05 0.00 1.12 0.00 0.00 29.99 28.18 3mdi n HIS 164 CO 0.00 0.00 0.00 0.42 0.64 0.00 0.00 176.34 177.40 3mdi s ILE 165 N -2.66 4.80 -0.12 1.59 -1.09 -1.02 -4.89 121.20 117.81 3mdi s ILE 165 Ca 0.00 -0.58 0.17 0.00 -2.23 0.00 0.00 60.65 58.01 3mdi s ILE 165 Cb 0.00 -4.39 -0.16 0.00 -1.58 0.00 0.00 42.46 36.33 3mdi s ILE 165 CO 0.00 -0.95 0.73 0.35 -1.23 0.00 0.00 174.94 173.83 3mdi n THR 166 N 5.65 1.17 -3.68 2.92 -2.24 -1.26 -4.62 114.28 112.22 3mdi n THR 166 Ca -0.07 -0.70 -0.28 0.00 -2.27 0.00 0.00 64.05 60.73 3mdi n THR 166 Cb 0.45 -0.70 -0.11 0.00 -2.10 0.00 0.00 70.33 67.87 3mdi n THR 166 CO 0.00 0.00 0.00 -0.54 -0.57 0.00 0.00 175.07 173.96 3mdi s LYS 167 N -2.90 1.72 0.42 -0.78 -0.14 -1.26 -5.10 119.74 111.70 3mdi s LYS 167 Ca -0.04 -2.72 -0.26 0.00 -1.36 0.00 0.00 55.97 51.59 3mdi s LYS 167 Cb 0.09 -2.51 -0.09 0.00 -1.68 0.00 0.00 37.83 33.64 3mdi s LYS 167 CO 0.82 -1.32 1.37 -2.14 -0.76 0.00 0.00 175.35 173.32 3mdi s PRO 168 N -0.67 3.89 0.23 -1.68 0.02 -1.26 -4.91 135.00 130.61 3mdi s PRO 168 Ca 0.27 2.30 0.16 0.00 0.02 0.00 0.00 61.00 63.75 3mdi s PRO 168 Cb -0.03 -2.75 0.02 0.00 0.02 0.00 0.00 34.50 31.76 3mdi s PRO 168 CO -0.16 -0.61 1.28 0.87 -0.33 0.00 0.00 177.00 178.05 3mdi h LYS 169 N 2.60 0.00 -3.32 5.54 1.79 -0.81 -3.42 116.57 118.95 3mdi h LYS 169 Ca -0.50 0.00 -0.21 0.00 -2.18 0.00 0.00 60.65 57.76 3mdi h LYS 169 Cb 1.25 0.00 -0.28 0.00 -1.58 0.00 0.00 32.23 31.62 3mdi h LYS 169 CO 0.62 0.40 -0.56 -2.00 -1.08 0.00 0.00 179.45 176.84 3mdi s GLU 170 N -2.98 0.15 -0.19 3.15 2.12 -1.13 -1.06 118.70 118.75 3mdi s GLU 170 Ca 0.02 0.28 -0.00 0.00 0.36 0.00 0.00 54.97 55.62 3mdi s GLU 170 Cb 0.08 -0.01 0.01 0.00 0.26 0.00 0.00 34.13 34.47 3mdi s GLU 170 CO 0.76 -0.07 -0.15 -1.58 -0.54 0.00 0.00 175.26 173.68 3mdi s HIS 171 N 0.49 2.85 -0.19 5.30 5.65 0.12 -0.94 115.29 128.57 3mdi s HIS 171 Ca -0.03 -1.44 -0.02 0.00 0.25 0.00 0.00 55.06 53.81 3mdi s HIS 171 Cb -0.05 -1.98 -0.01 0.00 -1.18 0.00 0.00 32.58 29.36 3mdi s HIS 171 CO -0.02 -0.73 -0.08 0.21 -0.65 0.00 0.00 174.74 173.47 3mdi s LYS 172 N 1.35 3.39 -0.12 2.88 2.20 -0.21 -0.04 119.74 129.19 3mdi s LYS 172 Ca 0.05 -0.64 0.03 0.00 -0.36 0.00 0.00 55.97 55.04 3mdi s LYS 172 Cb -0.14 -2.87 -0.00 0.00 -1.51 0.00 0.00 37.83 33.32 3mdi s LYS 172 CO -0.10 -0.04 -0.21 0.21 -0.36 0.00 0.00 175.35 174.86 3mdi s LYS 173 N 1.03 3.12 -0.11 4.03 2.20 -0.16 -0.62 119.74 129.23 3mdi s LYS 173 Ca -0.00 -0.83 -0.03 0.00 -0.36 0.00 0.00 55.97 54.75 3mdi s LYS 173 Cb -0.15 -2.41 -0.03 0.00 -1.51 0.00 0.00 37.83 33.73 3mdi s LYS 173 CO -0.01 0.15 -0.01 -0.51 -0.36 0.00 0.00 175.35 174.61 3mdi s LEU 174 N 0.45 3.46 0.13 5.43 1.43 -0.31 -1.60 118.68 127.67 3mdi s LEU 174 Ca -0.15 0.04 0.10 0.00 -1.03 0.00 0.00 54.13 53.09 3mdi s LEU 174 Cb -0.17 -1.81 -0.04 0.00 0.03 0.00 0.00 46.19 44.20 3mdi s LEU 174 CO 0.06 0.29 -0.23 -0.36 0.23 0.00 0.00 176.35 176.34 3mdi s PHE 175 N -0.38 2.07 -0.25 0.29 0.08 -0.20 -1.03 117.98 118.57 3mdi s PHE 175 Ca 0.07 -0.40 -0.23 0.00 0.12 0.00 0.00 56.93 56.49 3mdi s PHE 175 Cb -0.12 -1.10 -0.01 0.00 -0.57 0.00 0.00 43.02 41.21 3mdi s PHE 175 CO 0.02 0.32 0.73 -1.17 -0.10 0.00 0.00 175.22 175.02 3mdi s LEU 176 N -2.17 4.07 -0.43 -0.37 2.96 0.02 -0.33 118.68 122.43 3mdi s LEU 176 Ca 0.13 0.88 -0.13 0.00 -0.22 0.00 0.00 54.13 54.78 3mdi s LEU 176 Cb -0.09 -3.03 0.06 0.00 0.50 0.00 0.00 46.19 43.63 3mdi s LEU 176 CO 0.06 -0.44 0.32 -0.69 -1.32 0.00 0.00 176.35 174.27 3mdi s VAL 177 N 2.66 4.90 -0.19 1.68 1.01 -0.55 -4.12 120.40 125.80 3mdi s VAL 177 Ca 0.31 -1.03 -0.29 0.00 0.00 0.00 0.00 61.98 60.96 3mdi s VAL 177 Cb -0.15 -3.87 -0.01 0.00 0.00 0.00 0.00 36.38 32.34 3mdi s VAL 177 CO 0.08 -0.46 1.26 -1.10 0.00 0.00 0.00 175.10 174.88 3mdi s GLN 178 N 1.58 4.19 0.20 2.72 -0.21 -0.29 -4.38 119.66 123.47 3mdi s GLN 178 Ca 0.04 1.58 -0.25 0.00 0.02 0.00 0.00 55.36 56.75 3mdi s GLN 178 Cb -0.22 -3.78 -0.08 0.00 1.00 0.00 0.00 33.01 29.93 3mdi s GLN 178 CO 0.06 -0.77 0.80 -0.51 -2.12 0.00 0.00 175.29 172.76 3mdi s LEU 179 N 3.62 4.54 1.26 2.90 1.43 -1.26 -3.78 118.68 127.39 3mdi s LEU 179 Ca 0.54 1.66 -0.18 0.00 -1.03 0.00 0.00 54.13 55.13 3mdi s LEU 179 Cb -0.21 -3.45 0.31 0.00 0.03 0.00 0.00 46.19 42.88 3mdi s LEU 179 CO 0.15 0.15 1.01 0.00 0.23 0.00 0.00 176.35 177.89 3mdi s GLN 180 N -1.38 -1.70 0.17 1.70 -2.07 -1.26 -4.91 119.66 110.21 3mdi s GLN 180 Ca 0.39 0.35 -0.12 0.00 -1.82 0.00 0.00 55.36 54.16 3mdi s GLN 180 Cb -0.22 -1.50 0.07 0.00 -1.09 0.00 0.00 33.01 30.26 3mdi s GLN 180 CO 0.26 -4.12 1.71 1.49 -1.32 0.00 0.00 175.29 173.32 3mdi h GLU 181 N -2.88 0.88 -4.46 9.60 4.81 -1.97 -3.42 114.58 117.13 3mdi h GLU 181 Ca -0.51 -0.17 -0.33 0.00 -0.13 0.00 0.00 59.36 58.22 3mdi h GLU 181 Cb 1.33 -0.14 -0.27 0.00 0.63 0.00 0.00 28.75 30.31 3mdi h GLU 181 CO 0.40 0.77 -0.75 -1.59 -0.73 0.00 0.00 179.01 177.10 3mdi s LYS 182 N -5.50 0.51 0.11 1.92 0.00 -1.26 -4.82 119.74 110.70 3mdi s LYS 182 Ca -0.13 -0.35 -0.10 0.00 0.00 0.00 0.00 55.97 55.38 3mdi s LYS 182 Cb 0.13 -0.45 0.01 0.00 0.00 0.00 0.00 37.83 37.52 3mdi s LYS 182 CO 0.80 0.11 0.26 0.00 0.00 0.00 0.00 175.35 176.52 3mdi s ALA 183 N -0.44 -0.35 -0.17 0.59 0.00 -1.23 -5.04 121.76 115.13 3mdi s ALA 183 Ca -0.00 -0.53 -0.01 0.00 0.00 0.00 0.00 51.96 51.41 3mdi s ALA 183 Cb -0.04 0.60 -0.01 0.00 0.00 0.00 0.00 23.12 23.68 3mdi s ALA 183 CO -0.00 -0.57 -0.12 -1.17 0.00 0.00 0.00 175.76 173.90 3mdi s LEU 184 N -2.87 2.61 0.15 0.00 2.96 -1.26 -2.15 118.68 118.13 3mdi s LEU 184 Ca 0.07 -0.43 0.08 0.00 -0.22 0.00 0.00 54.13 53.63 3mdi s LEU 184 Cb 0.04 -1.61 -0.04 0.00 0.50 0.00 0.00 46.19 45.08 3mdi s LEU 184 CO -0.09 0.08 -0.09 -0.36 -1.32 0.00 0.00 176.35 174.56 3mdi s PHE 185 N 0.88 2.68 -0.23 5.38 0.08 -0.47 -4.04 117.98 122.26 3mdi s PHE 185 Ca -0.03 -0.20 0.02 0.00 0.12 0.00 0.00 56.93 56.84 3mdi s PHE 185 Cb -0.15 -1.35 0.06 0.00 -0.57 0.00 0.00 43.02 41.01 3mdi s PHE 185 CO -0.00 0.48 -0.09 0.00 -0.10 0.00 0.00 175.22 175.51 3mdi s ALA 186 N -1.50 2.18 -0.30 5.36 0.00 -0.62 0.62 121.76 127.49 3mdi s ALA 186 Ca 0.23 -1.46 -0.17 0.00 0.00 0.00 0.00 51.96 50.57 3mdi s ALA 186 Cb -0.10 -1.45 -0.02 0.00 0.00 0.00 0.00 23.12 21.56 3mdi s ALA 186 CO 0.15 -1.10 0.47 0.08 0.00 0.00 0.00 175.76 175.36 3mdi s VAL 187 N 1.30 5.08 0.25 0.00 1.01 -0.34 -4.12 120.40 123.57 3mdi s VAL 187 Ca -0.06 0.57 -0.29 0.00 0.00 0.00 0.00 61.98 62.21 3mdi s VAL 187 Cb -0.19 -3.84 -0.15 0.00 0.00 0.00 0.00 36.38 32.20 3mdi s VAL 187 CO -0.06 -0.01 0.96 -2.65 0.00 0.00 0.00 175.10 173.34 3mdi n PRO 188 N 5.55 1.09 0.12 2.72 -0.02 -1.26 -1.83 135.00 141.38 3mdi n PRO 188 Ca -0.06 0.38 0.19 0.00 -2.02 0.00 0.00 63.50 62.00 3mdi n PRO 188 Cb 0.50 -1.72 0.77 0.00 -0.02 0.00 0.00 33.50 33.02 3mdi n PRO 188 CO 0.00 0.00 0.00 0.87 1.98 0.00 0.00 175.50 178.35 3mdi h LYS 189 N 2.12 0.00 0.00 -0.52 1.57 -0.91 -0.74 116.57 118.08 3mdi h LYS 189 Ca -0.38 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.40 3mdi h LYS 189 Cb 1.36 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.67 3mdi h LYS 189 CO 0.62 0.00 0.00 0.27 -0.57 0.00 0.00 179.45 179.77 3mdi n ASN 190 N -3.85 0.00 -4.50 0.86 6.94 -1.26 -4.76 115.26 108.69 3mdi n ASN 190 Ca 0.06 -0.15 -0.28 0.00 -0.02 0.00 0.00 54.58 54.19 3mdi n ASN 190 Cb 0.51 -0.25 -0.11 0.00 -2.36 0.00 0.00 39.78 37.57 3mdi n ASN 190 CO 0.00 0.00 0.00 -0.31 -1.03 0.00 0.00 177.26 175.92 3mdi s TYR 191 N -2.51 2.50 0.10 -2.53 1.51 -0.29 -4.67 117.35 111.46 3mdi s TYR 191 Ca 0.25 -0.28 0.06 0.00 -1.01 0.00 0.00 57.07 56.09 3mdi s TYR 191 Cb 0.17 -1.26 -0.04 0.00 -0.11 0.00 0.00 41.96 40.72 3mdi s TYR 191 CO 0.37 0.47 -0.05 0.15 -1.11 0.00 0.00 175.55 175.37 3mdi s LYS 192 N -2.56 2.31 -0.13 -0.62 1.02 -0.64 -4.82 119.74 114.29 3mdi s LYS 192 Ca 0.21 -0.95 -0.02 0.00 0.02 0.00 0.00 55.97 55.23 3mdi s LYS 192 Cb -0.09 -2.40 -0.03 0.00 -0.52 0.00 0.00 37.83 34.79 3mdi s LYS 192 CO 0.12 0.52 -0.06 -1.17 -0.92 0.00 0.00 175.35 173.84 3mdi s LEU 193 N -2.29 3.17 0.13 3.17 2.96 -1.26 0.71 118.68 125.26 3mdi s LEU 193 Ca 0.24 -0.13 0.07 0.00 -0.22 0.00 0.00 54.13 54.08 3mdi s LEU 193 Cb -0.11 -1.74 -0.04 0.00 0.50 0.00 0.00 46.19 44.80 3mdi s LEU 193 CO 0.16 0.21 -0.15 0.68 -1.32 0.00 0.00 176.35 175.93 3mdi s VAL 194 N 0.09 1.45 -0.32 1.68 -7.23 0.42 -4.96 120.40 111.53 3mdi s VAL 194 Ca -0.01 -1.77 -0.05 0.00 -1.81 0.00 0.00 61.98 58.33 3mdi s VAL 194 Cb -0.14 -1.62 0.04 0.00 0.56 0.00 0.00 36.38 35.22 3mdi s VAL 194 CO 0.03 -0.40 0.06 0.00 -0.31 0.00 0.00 175.10 174.49 3mdi s ALA 195 N -2.14 2.96 -0.22 1.32 0.00 -1.26 -0.42 121.76 122.01 3mdi s ALA 195 Ca 0.11 -1.69 -0.10 0.00 0.00 0.00 0.00 51.96 50.28 3mdi s ALA 195 Cb -0.05 -2.13 -0.05 0.00 0.00 0.00 0.00 23.12 20.90 3mdi s ALA 195 CO 0.04 -1.23 0.13 0.00 0.00 0.00 0.00 175.76 174.70 3mdi s ALA 196 N 1.37 3.60 0.62 0.00 0.00 0.31 -4.83 121.76 122.83 3mdi s ALA 196 Ca -0.02 -0.80 -0.15 0.00 0.00 0.00 0.00 51.96 50.99 3mdi s ALA 196 Cb -0.19 -2.20 -0.02 0.00 0.00 0.00 0.00 23.12 20.71 3mdi s ALA 196 CO 0.01 -0.01 1.08 -1.25 0.00 0.00 0.00 175.76 175.60 3mdi s PRO 197 N 0.70 3.09 0.38 0.00 0.04 -1.26 -0.52 135.00 137.43 3mdi s PRO 197 Ca 0.07 1.30 0.05 0.00 0.04 0.00 0.00 61.00 62.46 3mdi s PRO 197 Cb -0.12 -1.99 0.74 0.00 0.04 0.00 0.00 34.50 33.17 3mdi s PRO 197 CO 0.01 -1.01 2.00 -0.07 0.04 0.00 0.00 177.00 177.97 3mdi h LEU 198 N 0.28 0.52 -1.25 -3.56 3.38 -1.91 -2.05 115.31 110.72 3mdi h LEU 198 Ca -0.47 -0.04 -0.07 0.00 0.09 0.00 0.00 57.88 57.39 3mdi h LEU 198 Cb 1.23 -0.13 -0.01 0.00 0.09 0.00 0.00 40.66 41.84 3mdi h LEU 198 CO 0.56 0.44 -0.29 2.19 0.09 0.00 0.00 178.44 181.42 3mdi h PHE 199 N 0.59 0.14 -0.52 1.13 -0.00 -1.92 -0.46 116.94 115.91 3mdi h PHE 199 Ca 0.15 -0.03 -0.05 0.00 -0.00 0.00 0.00 57.97 58.05 3mdi h PHE 199 Cb 0.05 -0.04 -0.02 0.00 -0.00 0.00 0.00 35.95 35.94 3mdi h PHE 199 CO 0.00 0.42 0.12 1.49 -0.00 0.00 0.00 178.31 180.35 3mdi h GLU 200 N 0.12 0.80 0.13 6.09 4.57 -1.75 -3.28 114.58 121.27 3mdi h GLU 200 Ca 0.02 -0.16 -0.33 0.00 -1.18 0.00 0.00 59.36 57.70 3mdi h GLU 200 Cb 0.59 -0.12 -0.01 0.00 -0.16 0.00 0.00 28.75 29.05 3mdi h GLU 200 CO 0.04 0.72 -1.73 -0.07 -1.18 0.00 0.00 179.01 176.80 3mdi h LEU 201 N 0.77 0.44 -9.42 1.64 3.38 -1.33 -3.43 115.31 107.36 3mdi h LEU 201 Ca 0.17 -0.72 -0.56 0.00 0.09 0.00 0.00 57.88 56.86 3mdi h LEU 201 Cb 0.29 -0.14 0.03 0.00 0.09 0.00 0.00 40.66 40.93 3mdi h LEU 201 CO -0.00 1.62 1.09 0.00 0.09 0.00 0.00 178.44 181.23 3mdi n TYR 202 N -3.47 2.48 -1.47 1.13 9.36 -0.25 -2.08 117.16 122.86 3mdi n TYR 202 Ca -0.23 -0.10 -0.07 0.00 3.32 0.00 0.00 57.90 60.82 3mdi n TYR 202 Cb 1.06 -2.70 -0.02 0.00 -0.63 0.00 0.00 39.34 37.04 3mdi n TYR 202 CO 0.00 0.00 0.00 -0.25 0.22 0.00 0.00 176.86 176.83 3mdi n ASP 203 N 5.94 -3.58 -2.80 2.98 10.43 -1.26 -4.94 116.55 123.33 3mdi n ASP 203 Ca 0.19 0.13 -0.20 0.00 2.57 0.00 0.00 54.79 57.48 3mdi n ASP 203 Cb 0.35 -2.05 -0.01 0.00 1.84 0.00 0.00 41.12 41.25 3mdi n ASP 203 CO 0.00 0.00 0.00 -3.20 -1.07 0.00 0.00 177.20 172.93 3mdi n ASN 204 N 0.74 2.86 0.01 -2.24 5.15 -0.88 -4.82 115.26 116.08 3mdi n ASN 204 Ca -0.08 -3.27 -0.00 0.00 -0.60 0.00 0.00 54.58 50.63 3mdi n ASN 204 Cb 0.33 -0.54 0.29 0.00 -0.53 0.00 0.00 39.78 39.33 3mdi n ASN 204 CO 0.00 0.00 0.00 0.00 1.40 0.00 0.00 177.26 178.66 3mdi h ALA 205 N 2.88 1.35 0.00 5.20 0.00 -1.80 -1.17 119.26 125.73 3mdi h ALA 205 Ca 0.11 -0.22 -0.01 0.00 0.00 0.00 0.00 54.91 54.78 3mdi h ALA 205 Cb 0.91 -0.14 -0.00 0.00 0.00 0.00 0.00 17.79 18.55 3mdi h ALA 205 CO 0.67 0.45 -0.07 -1.35 0.00 0.00 0.00 179.25 178.94 3mdi h PRO 206 N 0.48 0.00 0.00 0.00 0.11 -1.88 0.40 132.00 131.11 3mdi h PRO 206 Ca 0.10 0.00 -0.18 0.00 0.11 0.00 0.00 66.00 66.03 3mdi h PRO 206 Cb 0.37 0.00 -0.03 0.00 0.11 0.00 0.00 31.00 31.45 3mdi h PRO 206 CO 0.02 0.07 -2.15 0.41 -0.21 0.00 0.00 178.00 176.14 3mdi n GLY 207 N -0.85 -1.01 0.00 -0.55 0.00 -1.07 -4.73 105.19 96.98 3mdi n GLY 207 Ca -0.02 -0.42 0.00 0.00 0.00 0.00 0.00 46.02 45.58 3mdi n GLY 207 CO 0.00 0.00 0.00 -1.72 0.00 0.00 0.00 173.32 171.60 3mdi n TYR 208 N -2.52 0.00 0.00 1.61 4.01 -0.46 -4.87 117.16 114.92 3mdi n TYR 208 Ca -0.18 0.00 0.00 0.00 -0.16 0.00 0.00 57.90 57.56 3mdi n TYR 208 Cb 0.86 0.00 0.00 0.00 -0.31 0.00 0.00 39.34 39.89 3mdi n TYR 208 CO 0.00 0.00 0.00 0.41 -0.46 0.00 0.00 176.86 176.81 3mdi n GLY 209 N 0.17 -1.96 0.23 2.72 0.00 0.14 -4.10 105.19 102.38 3mdi n GLY 209 Ca 0.00 -1.51 0.11 0.00 0.00 0.00 0.00 46.02 44.63 3mdi n GLY 209 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 3mdi h PRO 210 N 0.00 0.00 0.02 1.61 0.13 -1.92 -2.32 132.00 129.51 3mdi h PRO 210 Ca 0.00 0.00 -0.00 0.00 -0.87 0.00 0.00 66.00 65.13 3mdi h PRO 210 Cb 0.00 0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.13 3mdi h PRO 210 CO 0.00 0.17 -0.01 0.82 -0.23 0.00 0.00 178.00 178.76 3mdi h ILE 211 N 0.00 1.38 -0.28 -3.56 2.04 -1.97 -3.15 117.51 111.97 3mdi h ILE 211 Ca -0.00 -1.91 -0.14 0.00 1.00 0.00 0.00 64.86 63.80 3mdi h ILE 211 Cb 0.71 2.56 -0.01 0.00 -0.74 0.00 0.00 36.82 39.34 3mdi h ILE 211 CO 0.02 0.45 -0.41 0.40 0.00 0.00 0.00 178.15 178.61 3mdi h ILE 212 N -0.94 1.29 0.00 -0.67 2.04 -1.71 -3.07 117.51 114.45 3mdi h ILE 212 Ca -0.00 -1.59 0.00 0.00 1.00 0.00 0.00 64.86 64.27 3mdi h ILE 212 Cb 0.75 1.52 0.00 0.00 -0.74 0.00 0.00 36.82 38.36 3mdi h ILE 212 CO 0.00 0.51 0.00 0.77 0.00 0.00 0.00 178.15 179.43 3mdi h SER 213 N 0.55 0.00 -0.57 1.72 4.64 -1.55 -2.69 113.55 115.65 3mdi h SER 213 Ca 0.04 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.36 3mdi h SER 213 Cb 0.95 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.04 3mdi h SER 213 CO 0.09 0.00 0.00 -1.54 -0.87 0.00 0.00 176.83 174.51 3mdi n SER 214 N -2.50 4.10 0.05 4.97 3.41 -1.16 -3.96 113.62 118.52 3mdi n SER 214 Ca 0.02 -2.29 -0.00 0.00 -0.26 0.00 0.00 58.87 56.33 3mdi n SER 214 Cb 0.25 -0.48 0.30 0.00 -0.26 0.00 0.00 64.21 64.03 3mdi n SER 214 CO 0.00 0.00 0.00 -0.07 -0.16 0.00 0.00 175.04 174.81 3mdi h LEU 215 N 3.49 0.38 -0.79 1.04 3.38 -1.51 -2.07 115.31 119.22 3mdi h LEU 215 Ca 0.00 -0.09 0.04 0.00 0.09 0.00 0.00 57.88 57.92 3mdi h LEU 215 Cb 1.18 -0.10 -0.05 0.00 0.09 0.00 0.00 40.66 41.78 3mdi h LEU 215 CO 0.12 0.54 0.50 -0.65 0.09 0.00 0.00 178.44 179.05 3mdi h PRO 216 N 0.37 0.93 -0.17 1.13 0.11 -1.81 0.17 132.00 132.74 3mdi h PRO 216 Ca 0.07 -0.06 -0.01 0.00 0.11 0.00 0.00 66.00 66.12 3mdi h PRO 216 Cb 0.45 -0.21 -0.01 0.00 0.11 0.00 0.00 31.00 31.34 3mdi h PRO 216 CO 0.03 0.61 0.08 1.96 -0.21 0.00 0.00 178.00 180.47 3mdi h GLN 217 N 0.96 0.24 0.00 1.05 7.50 -1.84 -2.24 115.11 120.78 3mdi h GLN 217 Ca 0.32 -0.03 -0.01 0.00 0.50 0.00 0.00 58.65 59.43 3mdi h GLN 217 Cb 0.05 -0.04 -0.00 0.00 0.05 0.00 0.00 27.48 27.53 3mdi h GLN 217 CO -0.13 0.28 -0.04 -0.07 -1.50 0.00 0.00 178.83 177.36 3mdi h LEU 218 N 0.15 0.00 -0.15 1.46 3.38 -0.83 -2.41 115.31 116.92 3mdi h LEU 218 Ca 0.06 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.03 3mdi h LEU 218 Cb 0.11 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.86 3mdi h LEU 218 CO -0.01 0.04 -0.72 0.18 0.09 0.00 0.00 178.44 178.03 3mdi n LEU 219 N -3.82 0.95 0.22 1.67 4.77 0.56 -4.53 117.00 116.82 3mdi n LEU 219 Ca -0.03 -0.34 0.06 0.00 -0.03 0.00 0.00 56.01 55.67 3mdi n LEU 219 Cb 0.14 -0.09 0.51 0.00 -2.33 0.00 0.00 43.42 41.64 3mdi n LEU 219 CO 0.29 0.22 0.86 0.77 -1.33 0.00 0.00 177.39 178.19 3mdi h SER 220 N 0.36 0.00 0.64 -1.43 4.64 -0.87 -2.43 113.55 114.46 3mdi h SER 220 Ca 0.00 0.00 -0.01 0.00 -0.47 0.00 0.00 61.79 61.31 3mdi h SER 220 Cb 0.53 0.00 -0.00 0.00 -0.31 0.00 0.00 62.40 62.62 3mdi h SER 220 CO 0.00 0.23 -0.02 0.08 -0.87 0.00 0.00 176.83 176.25 3mdi h ARG 221 N 0.00 0.00 -6.55 4.77 0.11 -1.80 -3.45 114.38 107.47 3mdi h ARG 221 Ca -0.00 0.00 -0.52 0.00 0.10 0.00 0.00 59.98 59.56 3mdi h ARG 221 Cb 0.45 0.00 -0.03 0.00 1.11 0.00 0.00 29.97 31.50 3mdi h ARG 221 CO 0.03 0.02 0.25 -0.06 0.10 0.00 0.00 179.97 180.32 3mdi s PHE 222 N -3.87 3.88 -0.63 4.08 0.08 -0.92 -4.59 117.98 116.01 3mdi s PHE 222 Ca -0.01 1.71 -0.22 0.00 0.12 0.00 0.00 56.93 58.53 3mdi s PHE 222 Cb 0.11 -2.89 0.07 0.00 -0.57 0.00 0.00 43.02 39.74 3mdi s PHE 222 CO 0.51 0.40 0.90 1.21 -0.10 0.00 0.00 175.22 178.14 3mdi s ASN 223 N -0.73 6.19 0.00 1.36 3.04 0.01 -4.97 114.94 119.84 3mdi s ASN 223 Ca 0.40 -1.01 -0.21 0.00 0.04 0.00 0.00 52.86 52.08 3mdi s ASN 223 Cb -0.23 -2.39 -0.05 0.00 -1.54 0.00 0.00 41.25 37.03 3mdi s ASN 223 CO 0.28 -1.33 0.61 -0.36 -3.04 0.00 0.00 177.10 173.25 3mdi s PHE 224 N 3.73 3.69 -0.22 0.43 0.08 -1.26 -0.43 117.98 124.00 3mdi s PHE 224 Ca 0.21 1.22 -0.07 0.00 0.12 0.00 0.00 56.93 58.40 3mdi s PHE 224 Cb -0.18 -2.62 -0.03 0.00 -0.57 0.00 0.00 43.02 39.62 3mdi s PHE 224 CO 0.10 0.35 0.07 0.42 -0.10 0.00 0.00 175.22 176.06 3mdi s ILE 225 N -0.21 4.53 -0.93 0.64 1.01 0.25 -4.91 121.20 121.57 3mdi s ILE 225 Ca 0.31 -0.11 -0.20 0.00 0.00 0.00 0.00 60.65 60.65 3mdi s ILE 225 Cb -0.18 -3.08 0.11 0.00 0.01 0.00 0.00 42.46 39.32 3mdi s ILE 225 CO 0.18 0.39 1.19 -0.31 0.00 0.00 0.00 174.94 176.39 3mdi s TYR 226 N 1.03 2.95 0.00 3.97 2.02 -1.26 -0.55 117.35 125.50 3mdi s TYR 226 Ca 0.04 -1.20 0.00 0.00 -0.37 0.00 0.00 57.07 55.54 3mdi s TYR 226 Cb -0.14 -4.38 0.00 0.00 -0.40 0.00 0.00 41.96 37.04 3mdi s TYR 226 CO 0.03 -1.60 0.00 0.09 -1.57 0.00 0.00 175.55 172.49