#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2i5s h TRP 3 N 0.00 0.82 -0.63 2.11 -0.00 -1.88 0.96 115.95 117.33 2i5s h TRP 3 Ca 0.00 -0.32 0.06 0.00 -0.00 0.00 0.00 58.89 58.63 2i5s h TRP 3 Cb 0.00 -0.14 -0.06 0.00 -0.00 0.00 0.00 29.16 28.96 2i5s h TRP 3 CO 0.00 1.10 0.33 1.25 -0.00 0.00 0.00 178.44 181.11 2i5s h LEU 4 N 0.47 0.46 -0.20 0.65 5.85 -2.00 -1.66 115.31 118.88 2i5s h LEU 4 Ca -0.01 0.04 -0.22 0.00 0.84 0.00 0.00 57.88 58.53 2i5s h LEU 4 Cb 1.21 -0.05 0.00 0.00 0.37 0.00 0.00 40.66 42.20 2i5s h LEU 4 CO 0.12 0.30 -0.91 0.74 -0.34 0.00 0.00 178.44 178.35 2i5s h THR 5 N 0.60 1.40 -0.54 1.05 2.02 -1.88 -3.10 112.91 112.46 2i5s h THR 5 Ca 0.29 -2.42 0.06 0.00 0.77 0.00 0.00 66.41 65.11 2i5s h THR 5 Cb 0.21 2.39 -0.06 0.00 -1.74 0.00 0.00 68.15 68.95 2i5s h THR 5 CO -0.20 0.72 0.23 0.15 0.37 0.00 0.00 175.52 176.80 2i5s h PHE 6 N 0.23 0.42 -0.69 3.16 3.04 -0.53 0.06 116.94 122.63 2i5s h PHE 6 Ca -0.07 0.02 0.06 0.00 3.98 0.00 0.00 57.97 61.96 2i5s h PHE 6 Cb 1.54 -0.11 -0.06 0.00 2.56 0.00 0.00 35.95 39.89 2i5s h PHE 6 CO 0.06 0.17 0.39 1.96 -2.02 0.00 0.00 178.31 178.86 2i5s h GLN 7 N 0.45 0.70 -0.36 1.11 4.20 -1.30 0.36 115.11 120.27 2i5s h GLN 7 Ca 0.25 -0.04 -0.11 0.00 0.06 0.00 0.00 58.65 58.81 2i5s h GLN 7 Cb 0.24 -0.16 -0.01 0.00 0.30 0.00 0.00 27.48 27.84 2i5s h GLN 7 CO -0.22 0.46 -0.23 0.87 -0.67 0.00 0.00 178.83 179.04 2i5s h LYS 8 N 0.72 0.71 0.04 1.46 1.57 -1.30 -2.47 116.57 117.30 2i5s h LYS 8 Ca 0.31 -0.28 -0.27 0.00 -1.87 0.00 0.00 60.65 58.54 2i5s h LYS 8 Cb 0.20 -0.03 -0.03 0.00 0.08 0.00 0.00 32.23 32.44 2i5s h LYS 8 CO -0.19 0.88 -1.41 0.87 -0.57 0.00 0.00 179.45 179.03 2i5s h LYS 9 N 0.62 0.09 0.00 3.15 1.57 -0.57 -3.42 116.57 118.01 2i5s h LYS 9 Ca 0.09 -0.16 0.00 0.00 -1.87 0.00 0.00 60.65 58.71 2i5s h LYS 9 Cb 0.72 0.06 0.00 0.00 0.08 0.00 0.00 32.23 33.09 2i5s h LYS 9 CO 0.06 0.89 0.00 0.72 -0.57 0.00 0.00 179.45 180.55 2i5s n HIS 10 N -3.30 0.00 -4.87 -1.35 8.25 0.12 -4.74 115.22 109.33 2i5s n HIS 10 Ca -0.11 -0.03 -0.33 0.00 -0.26 0.00 0.00 57.72 57.00 2i5s n HIS 10 Cb 1.01 -0.00 -0.16 0.00 1.12 0.00 0.00 29.99 31.96 2i5s n HIS 10 CO 0.00 0.00 0.00 0.42 0.64 0.00 0.00 176.34 177.40 2i5s s ILE 11 N -0.05 2.43 0.05 1.59 1.01 -0.93 0.17 121.20 125.47 2i5s s ILE 11 Ca 0.00 -0.87 0.07 0.00 0.00 0.00 0.00 60.65 59.85 2i5s s ILE 11 Cb 0.00 -1.98 -0.03 0.00 0.01 0.00 0.00 42.46 40.46 2i5s s ILE 11 CO 0.00 0.54 -0.20 0.28 0.00 0.00 0.00 174.94 175.56 2i5s s THR 12 N 0.52 1.60 -1.94 2.92 -1.32 0.57 -4.83 115.64 113.17 2i5s s THR 12 Ca -0.12 -1.21 0.22 0.00 -1.21 0.00 0.00 61.69 59.37 2i5s s THR 12 Cb -0.17 -1.41 0.60 0.00 -1.51 0.00 0.00 72.50 70.02 2i5s s THR 12 CO 0.04 0.16 1.51 -0.46 -2.21 0.00 0.00 174.62 173.66 2i5s n ASN 13 N 1.78 3.85 -3.91 8.08 6.94 -1.26 -2.90 115.26 127.84 2i5s n ASN 13 Ca -0.17 -2.00 -0.13 0.00 -0.02 0.00 0.00 54.58 52.25 2i5s n ASN 13 Cb 0.53 -0.45 -0.14 0.00 -2.36 0.00 0.00 39.78 37.36 2i5s n ASN 13 CO 0.00 0.00 0.00 0.28 -1.03 0.00 0.00 177.26 176.51 2i5s s THR 14 N -1.04 0.17 0.27 5.53 -1.32 -1.26 -5.02 115.64 112.97 2i5s s THR 14 Ca 0.46 -0.15 0.18 0.00 -1.21 0.00 0.00 61.69 60.98 2i5s s THR 14 Cb 0.24 -0.16 0.15 0.00 -1.51 0.00 0.00 72.50 71.22 2i5s s THR 14 CO 0.32 0.01 1.82 0.03 -2.21 0.00 0.00 174.62 174.59 2i5s h ARG 15 N 5.99 0.00 -3.11 7.08 3.08 -1.98 -3.35 114.38 122.09 2i5s h ARG 15 Ca -0.26 0.00 -0.75 0.00 0.07 0.00 0.00 59.98 59.04 2i5s h ARG 15 Cb 1.20 0.00 -0.14 0.00 0.08 0.00 0.00 29.97 31.11 2i5s h ARG 15 CO 0.50 0.34 2.22 -0.25 -1.07 0.00 0.00 179.97 181.71 2i5s n ASP 16 N -3.71 6.42 -4.75 7.04 8.00 -1.26 -4.79 116.55 123.49 2i5s n ASP 16 Ca -0.01 -3.12 -0.41 0.00 0.71 0.00 0.00 54.79 51.96 2i5s n ASP 16 Cb 0.43 -1.43 -0.02 0.00 -0.02 0.00 0.00 41.12 40.09 2i5s n ASP 16 CO 0.00 0.00 0.00 -0.69 -0.39 0.00 0.00 177.20 176.12 2i5s s VAL 17 N -0.26 2.36 -1.31 2.53 1.01 -1.26 -4.87 120.40 118.60 2i5s s VAL 17 Ca 0.46 0.31 -0.15 0.00 0.00 0.00 0.00 61.98 62.60 2i5s s VAL 17 Cb 0.13 -3.20 0.10 0.00 0.00 0.00 0.00 36.38 33.42 2i5s s VAL 17 CO -0.04 0.05 1.80 -0.67 0.00 0.00 0.00 175.10 176.25 2i5s n ASP 18 N 2.06 4.79 0.06 3.32 2.03 -1.26 -4.83 116.55 122.71 2i5s n ASP 18 Ca 0.07 -2.94 -0.12 0.00 0.52 0.00 0.00 54.79 52.31 2i5s n ASP 18 Cb 0.39 -1.65 -0.05 0.00 -0.72 0.00 0.00 41.12 39.09 2i5s n ASP 18 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 2i5s h ASP 20 N -0.48 0.09 0.09 0.00 5.19 -1.88 0.25 116.42 119.68 2i5s h ASP 20 Ca 0.06 0.00 -0.00 0.00 -0.62 0.00 0.00 57.03 56.47 2i5s h ASP 20 Cb 0.57 -0.02 0.00 0.00 0.18 0.00 0.00 39.33 40.07 2i5s h ASP 20 CO -0.28 0.05 -0.04 -1.13 -3.12 0.00 0.00 179.24 174.72 2i5s h ASN 21 N 0.10 -0.10 -0.61 6.45 -0.73 -1.81 -3.36 115.58 115.52 2i5s h ASN 21 Ca 0.22 0.00 -0.05 0.00 1.87 0.00 0.00 56.30 58.34 2i5s h ASN 21 Cb 0.74 0.03 -0.03 0.00 0.27 0.00 0.00 38.32 39.33 2i5s h ASN 21 CO -0.02 0.26 0.18 -0.29 -0.37 0.00 0.00 177.43 177.19 2i5s h ILE 22 N -0.79 1.24 0.00 2.57 2.10 -0.68 -2.59 117.51 119.37 2i5s h ILE 22 Ca -0.01 -0.86 -0.02 0.00 1.08 0.00 0.00 64.86 65.05 2i5s h ILE 22 Cb 0.09 0.55 -0.00 0.00 -1.09 0.00 0.00 36.82 36.37 2i5s h ILE 22 CO 0.02 0.33 -0.10 0.24 -1.08 0.00 0.00 178.15 177.56 2i5s h MET 23 N 0.96 0.00 0.00 2.19 2.86 -0.74 -2.40 114.93 117.80 2i5s h MET 23 Ca 0.21 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.85 2i5s h MET 23 Cb 0.30 0.00 0.00 0.00 0.06 0.00 0.00 31.60 31.96 2i5s h MET 23 CO -0.01 0.10 -0.09 -1.13 1.06 0.00 0.00 176.91 176.84 2i5s n SER 24 N -3.31 0.44 -4.60 1.22 3.41 -0.98 -0.25 113.62 109.55 2i5s n SER 24 Ca -0.00 0.45 -0.29 0.00 -0.26 0.00 0.00 58.87 58.76 2i5s n SER 24 Cb 0.31 -0.51 0.18 0.00 -0.26 0.00 0.00 64.21 63.92 2i5s n SER 24 CO 0.00 0.00 0.00 0.42 -0.16 0.00 0.00 175.04 175.30 2i5s s THR 25 N -3.06 1.96 -0.45 6.66 -4.23 -0.91 -4.63 115.64 110.99 2i5s s THR 25 Ca 0.12 0.00 0.24 0.00 -1.18 0.00 0.00 61.69 60.86 2i5s s THR 25 Cb 0.16 -2.56 0.25 0.00 1.34 0.00 0.00 72.50 71.69 2i5s s THR 25 CO 0.59 0.00 1.71 0.59 -0.54 0.00 0.00 174.62 176.97 2i5s n ASN 26 N -4.17 0.67 0.08 3.99 3.02 -1.26 -1.33 115.26 116.27 2i5s n ASN 26 Ca 0.06 0.68 0.01 0.00 -0.03 0.00 0.00 54.58 55.30 2i5s n ASN 26 Cb 0.58 -0.81 0.32 0.00 -0.61 0.00 0.00 39.78 39.26 2i5s n ASN 26 CO 0.00 0.00 0.00 0.25 -2.62 0.00 0.00 177.26 174.89 2i5s h LEU 27 N 0.00 0.30 0.00 3.41 5.85 -1.91 -3.37 115.31 119.60 2i5s h LEU 27 Ca 0.00 -0.08 0.00 0.00 0.84 0.00 0.00 57.88 58.64 2i5s h LEU 27 Cb 0.33 -0.08 0.00 0.00 0.37 0.00 0.00 40.66 41.28 2i5s h LEU 27 CO 0.00 0.50 -0.89 0.49 -0.34 0.00 0.00 178.44 178.20 2i5s n PHE 28 N -4.21 0.00 -4.04 1.25 3.72 -0.92 -5.06 117.46 108.20 2i5s n PHE 28 Ca -0.00 0.00 -0.32 0.00 -0.05 0.00 0.00 57.45 57.08 2i5s n PHE 28 Cb 0.32 0.00 -0.00 0.00 -0.94 0.00 0.00 39.48 38.85 2i5s n PHE 28 CO 0.00 0.00 0.00 0.72 -0.05 0.00 0.00 176.76 177.43 2i5s n HIS 29 N -1.40 -1.95 -2.92 1.38 8.25 -0.44 -1.96 115.22 116.18 2i5s n HIS 29 Ca 0.00 0.83 -0.21 0.00 -0.26 0.00 0.00 57.72 58.09 2i5s n HIS 29 Cb 0.06 -3.53 0.01 0.00 1.12 0.00 0.00 29.99 27.65 2i5s n HIS 29 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 2i5s s LYS 31 N -5.58 0.16 0.19 0.00 -2.85 -0.83 -4.55 119.74 106.29 2i5s s LYS 31 Ca 0.23 0.63 -0.09 0.00 -1.00 0.00 0.00 55.97 55.74 2i5s s LYS 31 Cb -0.11 -1.70 0.09 0.00 -2.06 0.00 0.00 37.83 34.05 2i5s s LYS 31 CO 0.29 -2.94 1.69 -0.44 0.10 0.00 0.00 175.35 174.05 2i5s h ASP 32 N -2.05 1.05 -3.94 0.03 5.19 -1.93 -3.44 116.42 111.34 2i5s h ASP 32 Ca -0.56 -0.26 -0.15 0.00 -0.62 0.00 0.00 57.03 55.44 2i5s h ASP 32 Cb 1.33 -0.28 -0.25 0.00 0.18 0.00 0.00 39.33 40.31 2i5s h ASP 32 CO 0.55 1.04 -0.38 -0.75 -3.12 0.00 0.00 179.24 176.59 2i5s s LYS 33 N -5.22 0.36 -0.11 3.56 2.20 -1.26 -0.45 119.74 118.83 2i5s s LYS 33 Ca -0.12 0.35 -0.08 0.00 -0.36 0.00 0.00 55.97 55.76 2i5s s LYS 33 Cb 0.14 0.17 0.03 0.00 -1.51 0.00 0.00 37.83 36.67 2i5s s LYS 33 CO 0.85 -0.05 0.27 1.21 -0.36 0.00 0.00 175.35 177.27 2i5s s ASN 34 N 0.03 -0.29 -0.26 1.43 2.47 -0.96 -5.01 114.94 112.35 2i5s s ASN 34 Ca -0.01 0.56 -0.15 0.00 0.42 0.00 0.00 52.86 53.67 2i5s s ASN 34 Cb -0.02 0.52 -0.04 0.00 -1.45 0.00 0.00 41.25 40.26 2i5s s ASN 34 CO 0.01 -0.12 0.40 -0.89 -3.72 0.00 0.00 177.10 172.77 2i5s s THR 35 N 0.59 5.16 -0.14 -5.21 2.01 -1.26 -1.69 115.64 115.10 2i5s s THR 35 Ca -0.04 0.64 -0.06 0.00 0.31 0.00 0.00 61.69 62.54 2i5s s THR 35 Cb -0.05 -3.72 -0.04 0.00 0.01 0.00 0.00 72.50 68.70 2i5s s THR 35 CO -0.03 0.16 0.08 -0.36 -0.69 0.00 0.00 174.62 173.77 2i5s s PHE 36 N 2.01 3.37 -0.26 4.92 0.40 0.76 -4.55 117.98 124.63 2i5s s PHE 36 Ca 0.17 0.29 -0.09 0.00 -0.60 0.00 0.00 56.93 56.69 2i5s s PHE 36 Cb -0.16 -1.97 -0.04 0.00 0.51 0.00 0.00 43.02 41.36 2i5s s PHE 36 CO 0.09 0.45 0.14 0.42 0.70 0.00 0.00 175.22 177.02 2i5s s ILE 37 N -0.43 4.96 -0.61 0.64 1.01 0.12 -0.17 121.20 126.73 2i5s s ILE 37 Ca 0.10 0.05 -0.22 0.00 0.00 0.00 0.00 60.65 60.58 2i5s s ILE 37 Cb -0.12 -3.34 0.07 0.00 0.01 0.00 0.00 42.46 39.09 2i5s s ILE 37 CO 0.02 0.31 0.86 -0.47 0.00 0.00 0.00 174.94 175.66 2i5s s TYR 38 N 1.52 2.81 -0.11 3.97 5.04 -0.33 -0.31 117.35 129.93 2i5s s TYR 38 Ca 0.07 -0.56 -0.31 0.00 -2.44 0.00 0.00 57.07 53.82 2i5s s TYR 38 Cb -0.15 -4.11 0.12 0.00 0.35 0.00 0.00 41.96 38.18 2i5s s TYR 38 CO 0.07 -1.45 1.04 0.45 -1.34 0.00 0.00 175.55 174.32 2i5s s SER 39 N 3.42 -0.27 0.70 4.32 0.15 -1.14 -4.44 113.70 116.44 2i5s s SER 39 Ca 0.20 0.07 -0.13 0.00 0.70 0.00 0.00 55.95 56.79 2i5s s SER 39 Cb -0.18 0.27 0.02 0.00 -1.71 0.00 0.00 66.02 64.42 2i5s s SER 39 CO 0.11 -0.41 1.10 -0.13 1.20 0.00 0.00 173.24 175.10 2i5s s ARG 40 N -2.45 2.64 0.28 5.44 0.52 -1.26 -4.52 118.95 119.60 2i5s s ARG 40 Ca 0.06 1.27 0.05 0.00 -0.52 0.00 0.00 55.73 56.59 2i5s s ARG 40 Cb -0.01 -1.94 0.40 0.00 0.52 0.00 0.00 34.95 33.92 2i5s s ARG 40 CO -0.06 -1.36 1.67 -1.00 0.02 0.00 0.00 175.30 174.57 2i5s h PRO 41 N -0.42 0.27 -0.22 3.54 0.13 -1.98 -3.33 132.00 129.99 2i5s h PRO 41 Ca -0.45 -0.14 0.03 0.00 -0.87 0.00 0.00 66.00 64.57 2i5s h PRO 41 Cb 1.24 0.00 -0.03 0.00 0.13 0.00 0.00 31.00 32.34 2i5s h PRO 41 CO 0.53 0.66 0.06 0.93 -0.23 0.00 0.00 178.00 179.95 2i5s h GLU 42 N 0.22 0.15 0.00 0.86 3.07 -1.99 0.19 114.58 117.08 2i5s h GLU 42 Ca 0.02 -0.01 -0.01 0.00 -0.50 0.00 0.00 59.36 58.86 2i5s h GLU 42 Cb 0.87 -0.03 -0.00 0.00 -0.84 0.00 0.00 28.75 28.74 2i5s h GLU 42 CO 0.07 0.10 -0.03 -1.35 -1.40 0.00 0.00 179.01 176.39 2i5s h PRO 43 N 0.15 0.00 -0.00 2.33 0.11 -1.99 -0.38 132.00 132.22 2i5s h PRO 43 Ca 0.10 0.00 -0.01 0.00 0.11 0.00 0.00 66.00 66.20 2i5s h PRO 43 Cb 0.09 0.00 0.00 0.00 0.11 0.00 0.00 31.00 31.20 2i5s h PRO 43 CO -0.12 0.03 -0.03 0.28 -0.21 0.00 0.00 178.00 177.95 2i5s h VAL 44 N 0.00 1.56 -0.81 3.15 2.07 -1.42 -3.05 116.25 117.76 2i5s h VAL 44 Ca -0.00 -1.71 0.13 0.00 0.82 0.00 0.00 66.70 65.94 2i5s h VAL 44 Cb 0.06 2.71 -0.06 0.00 -1.52 0.00 0.00 31.29 32.48 2i5s h VAL 44 CO 0.00 0.45 0.53 0.50 0.02 0.00 0.00 177.57 179.07 2i5s h LYS 45 N -0.67 0.58 0.00 1.57 3.64 -0.29 -2.20 116.57 119.20 2i5s h LYS 45 Ca -0.00 -0.03 0.00 0.00 -1.27 0.00 0.00 60.65 59.34 2i5s h LYS 45 Cb 0.75 -0.13 0.00 0.00 -0.41 0.00 0.00 32.23 32.44 2i5s h LYS 45 CO 0.01 0.38 0.00 0.00 -2.27 0.00 0.00 179.45 177.57 2i5s h ALA 46 N 1.62 1.00 -1.04 5.00 0.00 -0.97 -0.66 119.26 124.21 2i5s h ALA 46 Ca 0.39 0.00 0.27 0.00 0.00 0.00 0.00 54.91 55.58 2i5s h ALA 46 Cb 0.68 0.00 -0.11 0.00 0.00 0.00 0.00 17.79 18.36 2i5s h ALA 46 CO -0.15 0.00 0.65 0.82 0.00 0.00 0.00 179.25 180.57 2i5s h ILE 47 N 0.00 0.49 -0.53 0.00 2.04 -1.34 -1.98 117.51 116.19 2i5s h ILE 47 Ca 0.00 -0.15 0.00 0.00 1.00 0.00 0.00 64.86 65.71 2i5s h ILE 47 Cb 0.40 0.01 0.00 0.00 -0.74 0.00 0.00 36.82 36.49 2i5s h ILE 47 CO 0.00 0.08 0.00 0.00 0.00 0.00 0.00 178.15 178.23 2i5s n LYS 49 N 0.90 2.30 -0.93 0.00 0.00 -0.75 -0.89 118.16 118.79 2i5s n LYS 49 Ca 0.21 0.84 0.00 0.00 0.00 0.00 0.00 58.31 59.35 2i5s n LYS 49 Cb 0.71 -2.67 0.00 0.00 0.00 0.00 0.00 35.03 33.08 2i5s n LYS 49 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.40 177.81 2i5s n GLY 50 N 4.00 0.56 3.35 3.14 0.00 -1.26 -4.98 105.19 110.00 2i5s n GLY 50 Ca 0.20 0.00 -0.45 0.00 0.00 0.00 0.00 46.02 45.76 2i5s n GLY 50 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 2i5s s ILE 51 N -2.50 5.20 -0.15 -0.61 -1.09 -0.07 -4.93 121.20 117.05 2i5s s ILE 51 Ca 0.00 -1.29 -0.14 0.00 -2.23 0.00 0.00 60.65 57.00 2i5s s ILE 51 Cb 0.00 -4.22 -0.05 0.00 -1.58 0.00 0.00 42.46 36.61 2i5s s ILE 51 CO 0.00 -0.72 -0.26 -0.38 -1.23 0.00 0.00 174.94 172.34 2i5s n ILE 52 N 5.22 1.30 -1.85 2.92 5.41 -1.26 0.29 119.36 131.39 2i5s n ILE 52 Ca -0.13 0.20 -0.40 0.00 1.00 0.00 0.00 62.75 63.43 2i5s n ILE 52 Cb 0.42 -2.26 0.02 0.00 -0.71 0.00 0.00 39.64 37.10 2i5s n ILE 52 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 176.55 176.55 2i5s s ALA 53 N -2.88 3.19 0.08 -1.39 0.00 -1.26 -0.98 121.76 118.52 2i5s s ALA 53 Ca -0.22 1.40 -0.32 0.00 0.00 0.00 0.00 51.96 52.82 2i5s s ALA 53 Cb 0.03 -3.56 -0.11 0.00 0.00 0.00 0.00 23.12 19.47 2i5s s ALA 53 CO 0.33 -1.14 1.82 0.45 0.00 0.00 0.00 175.76 177.21 2i5s n SER 54 N -0.25 3.80 -3.67 0.00 2.88 -1.26 -4.75 113.62 110.37 2i5s n SER 54 Ca 0.06 0.99 -0.14 0.00 -1.33 0.00 0.00 58.87 58.45 2i5s n SER 54 Cb 0.43 -1.49 -0.08 0.00 -0.75 0.00 0.00 64.21 62.31 2i5s n SER 54 CO 0.00 0.00 0.00 -0.75 -1.23 0.00 0.00 175.04 173.06 2i5s s LYS 55 N 2.86 0.68 0.02 -1.46 2.20 -0.48 -4.98 119.74 118.59 2i5s s LYS 55 Ca 0.84 0.82 -0.26 0.00 -0.36 0.00 0.00 55.97 57.01 2i5s s LYS 55 Cb -0.55 0.33 -0.05 0.00 -1.51 0.00 0.00 37.83 36.05 2i5s s LYS 55 CO 0.41 -0.08 0.81 -0.80 -0.36 0.00 0.00 175.35 175.32 2i5s s ASN 56 N 0.33 7.22 -0.05 1.43 -0.87 -1.26 0.44 114.94 122.17 2i5s s ASN 56 Ca -0.00 1.46 0.01 0.00 -1.57 0.00 0.00 52.86 52.75 2i5s s ASN 56 Cb -0.04 -2.49 0.02 0.00 -0.02 0.00 0.00 41.25 38.73 2i5s s ASN 56 CO 0.00 -0.07 -0.04 -0.69 -2.57 0.00 0.00 177.10 173.73 2i5s s VAL 57 N 0.34 0.58 0.09 1.60 1.01 -0.03 -4.94 120.40 119.06 2i5s s VAL 57 Ca 0.42 -0.11 -0.20 0.00 0.00 0.00 0.00 61.98 62.08 2i5s s VAL 57 Cb -0.20 -0.62 -0.07 0.00 0.00 0.00 0.00 36.38 35.49 2i5s s VAL 57 CO 0.23 0.25 0.61 -0.22 0.00 0.00 0.00 175.10 175.97 2i5s s LEU 58 N 1.13 4.54 0.56 3.92 2.96 -1.26 -2.17 118.68 128.36 2i5s s LEU 58 Ca -0.08 1.34 -0.21 0.00 -0.22 0.00 0.00 54.13 54.97 2i5s s LEU 58 Cb -0.14 -2.99 -0.04 0.00 0.50 0.00 0.00 46.19 43.52 2i5s s LEU 58 CO -0.01 0.26 1.33 0.42 -1.32 0.00 0.00 176.35 177.03 2i5s s THR 59 N -1.13 2.13 0.04 3.68 -4.23 0.37 -4.91 115.64 111.59 2i5s s THR 59 Ca 0.31 0.09 0.12 0.00 -1.18 0.00 0.00 61.69 61.03 2i5s s THR 59 Cb -0.20 -3.04 -0.05 0.00 1.34 0.00 0.00 72.50 70.55 2i5s s THR 59 CO 0.21 -0.00 1.43 0.71 -0.54 0.00 0.00 174.62 176.42 2i5s h THR 60 N 1.28 1.27 -2.18 3.99 1.35 -1.96 -3.44 112.91 113.23 2i5s h THR 60 Ca -0.51 -2.61 -0.59 0.00 -0.55 0.00 0.00 66.41 62.15 2i5s h THR 60 Cb 1.30 2.51 -0.12 0.00 -1.73 0.00 0.00 68.15 70.11 2i5s h THR 60 CO 0.57 0.69 -0.70 -0.44 -0.25 0.00 0.00 175.52 175.38 2i5s s SER 61 N -6.60 4.04 0.42 5.36 0.01 -1.26 -5.09 113.70 110.58 2i5s s SER 61 Ca 0.02 -0.87 -0.22 0.00 1.31 0.00 0.00 55.95 56.19 2i5s s SER 61 Cb 0.09 -0.55 -0.11 0.00 0.21 0.00 0.00 66.02 65.67 2i5s s SER 61 CO 0.77 -0.00 0.95 -1.61 0.41 0.00 0.00 173.24 173.76 2i5s s GLU 62 N -3.60 4.27 0.29 12.44 2.02 -1.26 -4.46 118.70 128.41 2i5s s GLU 62 Ca 0.31 1.14 0.08 0.00 0.02 0.00 0.00 54.97 56.53 2i5s s GLU 62 Cb -0.05 -2.26 -0.06 0.00 0.10 0.00 0.00 34.13 31.86 2i5s s GLU 62 CO 0.17 0.01 -0.10 -0.06 0.02 0.00 0.00 175.26 175.31 2i5s s PHE 63 N -2.11 2.11 -0.28 1.61 0.40 0.36 -4.85 117.98 115.22 2i5s s PHE 63 Ca 0.60 -0.58 -0.28 0.00 -0.60 0.00 0.00 56.93 56.07 2i5s s PHE 63 Cb -0.10 -1.15 0.01 0.00 0.51 0.00 0.00 43.02 42.29 2i5s s PHE 63 CO 0.14 0.44 1.02 0.71 0.70 0.00 0.00 175.22 178.23 2i5s s TYR 64 N -2.82 3.24 0.03 0.36 2.02 -1.26 -1.58 117.35 117.34 2i5s s TYR 64 Ca 0.30 1.27 0.05 0.00 -0.37 0.00 0.00 57.07 58.31 2i5s s TYR 64 Cb 0.02 -3.45 -0.03 0.00 -0.40 0.00 0.00 41.96 38.09 2i5s s TYR 64 CO 0.13 -0.62 -0.09 -0.51 -1.57 0.00 0.00 175.55 172.89 2i5s s LEU 65 N 3.37 3.05 -0.16 -1.29 1.43 0.41 -1.19 118.68 124.30 2i5s s LEU 65 Ca 0.43 -0.25 0.01 0.00 -1.03 0.00 0.00 54.13 53.29 2i5s s LEU 65 Cb -0.14 -1.78 0.02 0.00 0.03 0.00 0.00 46.19 44.33 2i5s s LEU 65 CO 0.11 0.25 -0.15 -0.44 0.23 0.00 0.00 176.35 176.35 2i5s s SER 66 N -1.62 2.88 -0.17 2.29 0.01 0.76 -1.83 113.70 116.02 2i5s s SER 66 Ca 0.18 -0.58 -0.07 0.00 1.31 0.00 0.00 55.95 56.79 2i5s s SER 66 Cb -0.11 -1.25 -0.04 0.00 0.21 0.00 0.00 66.02 64.83 2i5s s SER 66 CO 0.09 -0.06 0.08 -1.81 0.41 0.00 0.00 173.24 171.95 2i5s s ASP 67 N 1.43 5.83 -0.41 2.44 1.01 0.16 -0.17 116.67 126.97 2i5s s ASP 67 Ca 0.04 0.18 -0.19 0.00 0.71 0.00 0.00 52.55 53.29 2i5s s ASP 67 Cb -0.13 -1.96 0.02 0.00 1.01 0.00 0.00 42.92 41.85 2i5s s ASP 67 CO -0.11 0.23 0.53 0.00 0.21 0.00 0.00 175.17 176.03 2i5s s ASN 69 N 1.87 4.05 0.33 0.00 0.01 -0.31 -2.27 114.94 118.61 2i5s s ASN 69 Ca 0.18 -0.33 -0.29 0.00 -0.71 0.00 0.00 52.86 51.71 2i5s s ASN 69 Cb -0.16 -1.63 -0.10 0.00 0.41 0.00 0.00 41.25 39.78 2i5s s ASN 69 CO 0.16 0.14 1.24 0.54 -1.51 0.00 0.00 177.10 177.67 2i5s s VAL 70 N 0.48 2.95 0.06 1.60 0.11 0.40 -1.06 120.40 124.93 2i5s s VAL 70 Ca -0.09 0.94 -0.01 0.00 -2.93 0.00 0.00 61.98 59.89 2i5s s VAL 70 Cb -0.16 -3.59 0.01 0.00 -1.53 0.00 0.00 36.38 31.12 2i5s s VAL 70 CO 0.04 0.21 0.08 0.35 -3.33 0.00 0.00 175.10 172.45 2i5s n THR 71 N 0.82 0.00 0.42 5.04 -2.24 0.20 -4.83 114.28 113.68 2i5s n THR 71 Ca 0.00 -0.08 0.09 0.00 -2.27 0.00 0.00 64.05 61.79 2i5s n THR 71 Cb 0.43 -1.78 0.37 0.00 -2.10 0.00 0.00 70.33 67.25 2i5s n THR 71 CO 0.00 0.00 0.00 -1.20 -0.57 0.00 0.00 175.07 173.30 2i5s n SER 72 N -3.04 0.27 -4.49 3.42 7.64 -1.26 -4.45 113.62 111.71 2i5s n SER 72 Ca 0.01 0.57 -0.42 0.00 1.01 0.00 0.00 58.87 60.04 2i5s n SER 72 Cb 0.04 -0.63 -0.10 0.00 -1.01 0.00 0.00 64.21 62.52 2i5s n SER 72 CO 0.00 0.00 0.00 -0.13 -3.01 0.00 0.00 175.04 171.90 2i5s s ARG 73 N -3.14 3.15 0.10 1.43 0.52 -1.26 -5.05 118.95 114.71 2i5s s ARG 73 Ca 0.05 -0.81 -0.36 0.00 -0.52 0.00 0.00 55.73 54.10 2i5s s ARG 73 Cb 0.09 -3.93 -0.17 0.00 0.52 0.00 0.00 34.95 31.45 2i5s s ARG 73 CO 0.29 -0.72 1.16 -2.30 0.02 0.00 0.00 175.30 173.76 2i5s n PRO 74 N 5.33 0.79 -1.60 3.54 -0.02 -1.26 -1.22 135.00 140.56 2i5s n PRO 74 Ca -0.10 0.28 -0.17 0.00 -2.02 0.00 0.00 63.50 61.50 2i5s n PRO 74 Cb 0.48 -1.80 -0.07 0.00 -0.02 0.00 0.00 33.50 32.09 2i5s n PRO 74 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 2i5s s LYS 76 N -3.63 2.30 0.18 0.00 -0.14 -0.36 -4.77 119.74 113.32 2i5s s LYS 76 Ca 0.00 -0.75 0.08 0.00 -1.36 0.00 0.00 55.97 53.94 2i5s s LYS 76 Cb 0.00 -1.90 -0.04 0.00 -1.68 0.00 0.00 37.83 34.20 2i5s s LYS 76 CO 0.00 0.26 -0.16 0.71 -0.76 0.00 0.00 175.35 175.40 2i5s s TYR 77 N 0.08 1.76 -0.08 3.18 1.51 -1.26 0.58 117.35 123.12 2i5s s TYR 77 Ca -0.08 -0.51 -0.01 0.00 -1.01 0.00 0.00 57.07 55.46 2i5s s TYR 77 Cb -0.14 -0.85 -0.03 0.00 -0.11 0.00 0.00 41.96 40.83 2i5s s TYR 77 CO 0.04 0.34 -0.00 0.15 -1.11 0.00 0.00 175.55 174.97 2i5s s LYS 78 N -3.16 2.95 -0.28 -0.62 1.02 -0.23 -4.84 119.74 114.58 2i5s s LYS 78 Ca 0.18 -0.44 -0.19 0.00 0.02 0.00 0.00 55.97 55.55 2i5s s LYS 78 Cb -0.04 -2.77 -0.02 0.00 -0.52 0.00 0.00 37.83 34.49 2i5s s LYS 78 CO 0.07 0.69 0.58 -1.17 -0.92 0.00 0.00 175.35 174.60 2i5s s LEU 79 N -0.95 4.09 -0.26 3.17 2.96 -1.26 -1.17 118.68 125.27 2i5s s LEU 79 Ca 0.14 0.53 -0.05 0.00 -0.22 0.00 0.00 54.13 54.52 2i5s s LEU 79 Cb -0.11 -2.76 -0.00 0.00 0.50 0.00 0.00 46.19 43.81 2i5s s LEU 79 CO 0.03 -0.38 0.02 -0.75 -1.32 0.00 0.00 176.35 173.96 2i5s s LYS 80 N 2.46 3.25 -0.14 1.98 2.47 0.83 -4.94 119.74 125.66 2i5s s LYS 80 Ca 0.24 -0.73 -0.11 0.00 -1.56 0.00 0.00 55.97 53.80 2i5s s LYS 80 Cb -0.15 -3.20 -0.05 0.00 -1.46 0.00 0.00 37.83 32.97 2i5s s LYS 80 CO 0.10 -0.32 0.23 0.15 0.16 0.00 0.00 175.35 175.67 2i5s s LYS 81 N 1.49 3.99 0.08 4.03 1.02 -1.26 -0.66 119.74 128.43 2i5s s LYS 81 Ca 0.04 -0.00 -0.03 0.00 0.02 0.00 0.00 55.97 56.00 2i5s s LYS 81 Cb -0.16 -3.34 -0.03 0.00 -0.52 0.00 0.00 37.83 33.78 2i5s s LYS 81 CO 0.00 0.45 0.06 -1.54 -0.92 0.00 0.00 175.35 173.39 2i5s s SER 82 N -0.13 0.34 -0.21 2.83 1.04 -0.76 -5.02 113.70 111.78 2i5s s SER 82 Ca 0.15 -0.97 -0.02 0.00 0.48 0.00 0.00 55.95 55.60 2i5s s SER 82 Cb -0.13 0.27 0.01 0.00 0.10 0.00 0.00 66.02 66.27 2i5s s SER 82 CO 0.04 -0.67 -0.10 -0.89 0.98 0.00 0.00 173.24 172.59 2i5s s THR 83 N -3.94 2.83 0.15 2.02 2.01 -1.26 -0.44 115.64 117.01 2i5s s THR 83 Ca 0.11 -0.77 -0.24 0.00 0.31 0.00 0.00 61.69 61.10 2i5s s THR 83 Cb 0.07 -2.30 0.07 0.00 0.01 0.00 0.00 72.50 70.34 2i5s s THR 83 CO -0.07 0.40 0.70 0.21 -0.69 0.00 0.00 174.62 175.17 2i5s s ASN 84 N 1.38 -0.44 0.81 3.53 3.84 -0.61 -4.88 114.94 118.56 2i5s s ASN 84 Ca 0.04 -0.15 -0.11 0.00 0.21 0.00 0.00 52.86 52.85 2i5s s ASN 84 Cb -0.14 0.58 0.08 0.00 -0.55 0.00 0.00 41.25 41.21 2i5s s ASN 84 CO -0.07 -0.98 1.09 -0.54 -2.79 0.00 0.00 177.10 173.82 2i5s s LYS 85 N -3.64 2.00 0.16 0.43 1.02 -1.26 -0.49 119.74 117.96 2i5s s LYS 85 Ca 0.05 0.71 -0.11 0.00 0.02 0.00 0.00 55.97 56.64 2i5s s LYS 85 Cb -0.02 -1.90 0.00 0.00 -0.52 0.00 0.00 37.83 35.39 2i5s s LYS 85 CO -0.07 -1.70 0.33 -0.59 -0.92 0.00 0.00 175.35 172.40 2i5s s PHE 86 N -3.10 0.20 0.01 3.18 -0.12 -1.26 -1.12 117.98 115.77 2i5s s PHE 86 Ca 0.61 -0.57 0.05 0.00 -0.05 0.00 0.00 56.93 56.97 2i5s s PHE 86 Cb -0.15 0.06 -0.03 0.00 -0.63 0.00 0.00 43.02 42.27 2i5s s PHE 86 CO 0.55 -0.73 -0.14 0.00 -0.05 0.00 0.00 175.22 174.85 2i5s s VAL 88 N -0.91 0.86 -0.15 0.00 -7.23 -0.92 -1.00 120.40 111.05 2i5s s VAL 88 Ca 0.15 -1.99 -0.21 0.00 -1.81 0.00 0.00 61.98 58.12 2i5s s VAL 88 Cb -0.11 -1.80 -0.03 0.00 0.56 0.00 0.00 36.38 35.00 2i5s s VAL 88 CO 0.05 -0.77 0.62 -0.89 -0.31 0.00 0.00 175.10 173.80 2i5s s THR 89 N -3.52 5.06 -0.19 5.32 2.01 -0.27 -0.85 115.64 123.20 2i5s s THR 89 Ca 0.15 1.21 -0.12 0.00 0.31 0.00 0.00 61.69 63.24 2i5s s THR 89 Cb 0.04 -3.94 -0.05 0.00 0.01 0.00 0.00 72.50 68.56 2i5s s THR 89 CO -0.02 0.18 0.23 0.00 -0.69 0.00 0.00 174.62 174.33 2i5s s GLU 91 N 0.63 0.45 -1.34 0.00 2.02 -0.28 -1.38 118.70 118.80 2i5s s GLU 91 Ca 0.12 0.05 -0.05 0.00 0.02 0.00 0.00 54.97 55.11 2i5s s GLU 91 Cb -0.13 -0.63 0.02 0.00 0.10 0.00 0.00 34.13 33.49 2i5s s GLU 91 CO 0.02 -0.15 0.96 -1.71 0.02 0.00 0.00 175.26 174.40 2i5s n ASN 92 N 4.30 -3.42 -2.29 -0.19 5.15 -0.15 -2.25 115.26 116.41 2i5s n ASN 92 Ca -0.22 -0.69 -0.19 0.00 -0.60 0.00 0.00 54.58 52.88 2i5s n ASN 92 Cb 0.50 -4.55 -0.02 0.00 -0.53 0.00 0.00 39.78 35.18 2i5s n ASN 92 CO 0.00 0.00 0.00 0.00 1.40 0.00 0.00 177.26 178.66 2i5s n GLN 93 N -4.50 -1.77 -3.86 1.20 6.02 0.15 -4.96 117.38 109.65 2i5s n GLN 93 Ca -0.15 0.93 -0.11 0.00 -0.01 0.00 0.00 57.00 57.66 2i5s n GLN 93 Cb 0.62 -5.54 -0.11 0.00 1.02 0.00 0.00 30.24 26.22 2i5s n GLN 93 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.06 176.05 2i5s s ALA 94 N -2.89 -0.30 0.18 -1.58 0.00 -0.95 -4.48 121.76 111.75 2i5s s ALA 94 Ca 0.00 0.01 -0.31 0.00 0.00 0.00 0.00 51.96 51.66 2i5s s ALA 94 Cb 0.00 -0.01 -0.10 0.00 0.00 0.00 0.00 23.12 23.01 2i5s s ALA 94 CO 0.00 -0.15 1.55 -2.14 0.00 0.00 0.00 175.76 175.01 2i5s s PRO 95 N -0.88 4.22 0.00 0.00 0.02 -1.26 -1.13 135.00 135.98 2i5s s PRO 95 Ca -0.10 2.36 0.00 0.00 0.02 0.00 0.00 61.00 63.28 2i5s s PRO 95 Cb -0.05 -3.14 0.00 0.00 0.02 0.00 0.00 34.50 31.32 2i5s s PRO 95 CO 0.01 -0.58 0.24 1.33 -0.33 0.00 0.00 177.00 177.67 2i5s n VAL 96 N 3.63 0.00 -3.64 3.83 0.24 -0.33 -3.85 118.33 118.21 2i5s n VAL 96 Ca 0.12 -0.33 -0.06 0.00 -2.04 0.00 0.00 64.34 62.03 2i5s n VAL 96 Cb 0.39 1.24 -0.07 0.00 -1.47 0.00 0.00 33.84 33.93 2i5s n VAL 96 CO 0.00 0.00 0.00 -2.28 -2.14 0.00 0.00 176.83 172.41 2i5s s HIS 97 N -0.19 -0.60 -0.23 6.34 5.65 -1.25 -3.23 115.29 121.78 2i5s s HIS 97 Ca 0.00 1.29 -0.20 0.00 0.25 0.00 0.00 55.06 56.40 2i5s s HIS 97 Cb 0.00 0.38 -0.02 0.00 -1.18 0.00 0.00 32.58 31.76 2i5s s HIS 97 CO 0.00 -0.29 0.61 0.12 -0.65 0.00 0.00 174.74 174.53 2i5s s PHE 98 N 0.90 3.32 -0.17 3.88 2.19 -1.26 -1.11 117.98 125.74 2i5s s PHE 98 Ca -0.04 0.84 -0.15 0.00 0.33 0.00 0.00 56.93 57.92 2i5s s PHE 98 Cb -0.04 -2.80 -0.10 0.00 -1.31 0.00 0.00 43.02 38.76 2i5s s PHE 98 CO -0.12 -0.25 0.01 0.28 1.83 0.00 0.00 175.22 176.98 2i5s h VAL 99 N 5.30 0.43 -1.61 3.12 2.07 -1.40 -3.48 116.25 120.68 2i5s h VAL 99 Ca -0.29 -1.53 0.35 0.00 0.82 0.00 0.00 66.70 66.05 2i5s h VAL 99 Cb 1.13 1.02 -0.10 0.00 -1.52 0.00 0.00 31.29 31.82 2i5s h VAL 99 CO 0.77 0.14 0.90 -0.83 0.02 0.00 0.00 177.57 178.57 2i5s s GLY 100 N -4.48 -0.33 -0.16 2.17 0.00 -1.17 -4.99 107.32 98.36 2i5s s GLY 100 Ca -0.20 0.51 -0.07 0.00 0.00 0.00 0.00 44.72 44.95 2i5s s GLY 100 CO 0.38 2.33 0.09 0.14 0.00 0.00 0.00 173.10 176.04 2i5s s VAL 101 N -2.18 5.03 0.00 1.40 1.01 -1.26 -1.06 120.40 123.35 2i5s s VAL 101 Ca 0.20 0.04 0.00 0.00 0.00 0.00 0.00 61.98 62.23 2i5s s VAL 101 Cb 0.03 -3.23 0.00 0.00 0.00 0.00 0.00 36.38 33.18 2i5s s VAL 101 CO -0.03 0.52 0.00 0.61 0.00 0.00 0.00 175.10 176.20 2i5s n GLY 102 N 2.91 2.97 3.74 4.51 0.00 -0.28 -4.94 105.19 114.10 2i5s n GLY 102 Ca -0.18 -0.07 -0.02 0.00 0.00 0.00 0.00 46.02 45.75 2i5s n GLY 102 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 2i5s s SER 103 N 0.86 -0.14 0.00 1.61 1.04 -1.26 -4.85 113.70 110.96 2i5s s SER 103 Ca 0.00 -0.37 0.31 0.00 0.48 0.00 0.00 55.95 56.37 2i5s s SER 103 Cb 0.00 0.42 1.72 0.00 0.10 0.00 0.00 66.02 68.26 2i5s s SER 103 CO 0.00 -0.78 2.12 0.00 0.98 0.00 0.00 173.24 175.56