#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3i1r n LEU 2 N 0.00 0.00 0.00 4.03 7.94 -1.26 -4.69 117.00 123.02 3i1r n LEU 2 Ca 0.00 0.00 0.00 0.00 -1.11 0.00 0.00 56.01 54.90 3i1r n LEU 2 Cb 0.00 0.00 0.00 0.00 0.53 0.00 0.00 43.42 43.95 3i1r n LEU 2 CO 0.00 0.00 0.00 0.00 -1.11 0.00 0.00 177.39 176.28 3i1r n GLN 3 N 0.93 0.00 -1.61 1.96 10.64 -1.26 -4.82 117.38 123.23 3i1r n GLN 3 Ca 0.00 0.00 -0.47 0.00 -1.83 0.00 0.00 57.00 54.70 3i1r n GLN 3 Cb 0.00 0.00 -0.03 0.00 -0.86 0.00 0.00 30.24 29.35 3i1r n GLN 3 CO 0.00 0.00 0.00 -2.30 -1.83 0.00 0.00 177.06 172.93 3i1r n PRO 4 N -0.04 1.49 -0.09 2.61 -0.02 -1.26 -4.84 135.00 132.85 3i1r n PRO 4 Ca 0.00 0.53 -0.01 0.00 -2.02 0.00 0.00 63.50 62.00 3i1r n PRO 4 Cb 0.00 -2.07 0.26 0.00 -0.02 0.00 0.00 33.50 31.66 3i1r n PRO 4 CO 0.00 0.00 0.00 0.87 1.98 0.00 0.00 175.50 178.35 3i1r h LYS 5 N 3.56 0.73 -3.81 -0.52 1.57 -2.03 -3.45 116.57 112.62 3i1r h LYS 5 Ca -0.44 -0.12 -0.09 0.00 -1.87 0.00 0.00 60.65 58.13 3i1r h LYS 5 Cb 1.32 -0.13 -0.13 0.00 0.08 0.00 0.00 32.23 33.37 3i1r h LYS 5 CO 0.71 0.63 -0.34 0.50 -0.57 0.00 0.00 179.45 180.39 3i1r s ARG 6 N -5.27 0.95 -0.04 3.15 3.52 -1.26 -5.18 118.95 114.82 3i1r s ARG 6 Ca -0.09 -1.01 -0.16 0.00 -0.13 0.00 0.00 55.73 54.34 3i1r s ARG 6 Cb 0.16 0.36 0.03 0.00 -1.56 0.00 0.00 34.95 33.94 3i1r s ARG 6 CO 0.78 -0.32 0.36 0.95 -0.81 0.00 0.00 175.30 176.26 3i1r s THR 7 N -3.89 0.04 -0.58 4.11 -4.23 -1.26 -5.03 115.64 104.79 3i1r s THR 7 Ca 0.08 -0.36 0.25 0.00 -1.18 0.00 0.00 61.69 60.49 3i1r s THR 7 Cb 0.04 -0.64 0.27 0.00 1.34 0.00 0.00 72.50 73.51 3i1r s THR 7 CO -0.08 -0.20 1.75 0.29 -0.54 0.00 0.00 174.62 175.85 3i1r n LYS 8 N 1.48 0.24 -3.95 3.99 4.01 -1.26 -4.71 118.16 117.96 3i1r n LYS 8 Ca -0.20 0.33 -0.09 0.00 -0.51 0.00 0.00 58.31 57.83 3i1r n LYS 8 Cb 0.56 -1.86 -0.11 0.00 -0.51 0.00 0.00 35.03 33.12 3i1r n LYS 8 CO 0.00 0.00 0.00 -0.06 -1.11 0.00 0.00 177.40 176.23 3i1r s PHE 9 N -3.22 0.21 0.10 2.13 0.08 -1.26 -5.06 117.98 110.96 3i1r s PHE 9 Ca 0.07 -0.45 -0.13 0.00 0.12 0.00 0.00 56.93 56.55 3i1r s PHE 9 Cb 0.11 -0.16 -0.17 0.00 -0.57 0.00 0.00 43.02 42.23 3i1r s PHE 9 CO 0.50 -0.22 1.28 -0.09 -0.10 0.00 0.00 175.22 176.59 3i1r h ARG 10 N 4.49 0.77 -5.34 0.44 1.12 -2.04 -3.46 114.38 110.36 3i1r h ARG 10 Ca -0.32 -0.67 -0.50 0.00 -1.11 0.00 0.00 59.98 57.39 3i1r h ARG 10 Cb 1.20 0.15 -0.29 0.00 -0.01 0.00 0.00 29.97 31.02 3i1r h ARG 10 CO 0.42 1.27 -0.82 0.15 -3.11 0.00 0.00 179.97 177.88 3i1r s LYS 11 N -3.65 1.21 0.09 0.20 1.02 -1.26 -4.91 119.74 112.44 3i1r s LYS 11 Ca -0.10 -0.52 0.05 0.00 0.02 0.00 0.00 55.97 55.42 3i1r s LYS 11 Cb 0.08 -1.16 -0.04 0.00 -0.52 0.00 0.00 37.83 36.19 3i1r s LYS 11 CO 0.91 0.31 -0.02 -1.64 -0.92 0.00 0.00 175.35 173.99 3i1r s MET 12 N -0.32 2.46 0.00 1.68 -1.94 -1.26 -5.07 119.30 114.85 3i1r s MET 12 Ca 0.05 -0.88 0.00 0.00 -1.71 0.00 0.00 55.69 53.15 3i1r s MET 12 Cb -0.06 -2.49 0.00 0.00 2.01 0.00 0.00 34.83 34.29 3i1r s MET 12 CO -0.00 0.53 0.62 0.72 -0.01 0.00 0.00 175.02 176.88 3i1r n HIS 13 N 0.59 0.00 0.00 -0.03 8.25 -1.26 -4.80 115.22 117.97 3i1r n HIS 13 Ca -0.11 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.35 3i1r n HIS 13 Cb 0.52 -0.12 0.00 0.00 1.12 0.00 0.00 29.99 31.51 3i1r n HIS 13 CO 0.00 0.00 0.00 1.17 0.64 0.00 0.00 176.34 178.15 3i1r n LYS 14 N -1.03 0.00 0.00 -0.41 4.81 -1.26 -5.09 118.16 115.18 3i1r n LYS 14 Ca 0.00 0.00 0.00 0.00 -0.87 0.00 0.00 58.31 57.44 3i1r n LYS 14 Cb 0.00 0.00 0.00 0.00 0.02 0.00 0.00 35.03 35.05 3i1r n LYS 14 CO 0.00 0.00 0.00 0.41 1.17 0.00 0.00 177.40 178.98 3i1r n GLY 15 N 0.00 0.00 1.83 3.14 0.00 -1.26 -4.88 105.19 104.02 3i1r n GLY 15 Ca 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 46.02 45.88 3i1r n GLY 15 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3i1r n ARG 16 N 0.00 0.84 -2.91 1.61 5.12 -1.26 -5.09 116.66 114.97 3i1r n ARG 16 Ca 0.00 -1.88 -0.17 0.00 -1.93 0.00 0.00 57.85 53.87 3i1r n ARG 16 Cb 0.00 0.94 -0.01 0.00 -1.16 0.00 0.00 32.46 32.23 3i1r n ARG 16 CO 0.00 0.00 0.00 -1.71 -1.93 0.00 0.00 177.63 173.99 3i1r n ASN 17 N -1.67 1.92 -4.86 0.55 5.15 -1.26 -5.10 115.26 109.99 3i1r n ASN 17 Ca -0.04 -3.08 -0.32 0.00 -0.60 0.00 0.00 54.58 50.54 3i1r n ASN 17 Cb 0.33 -0.57 -0.06 0.00 -0.53 0.00 0.00 39.78 38.96 3i1r n ASN 17 CO 0.00 0.00 0.00 -0.13 1.40 0.00 0.00 177.26 178.53 3i1r s ARG 18 N -2.91 3.95 0.00 1.20 0.52 -1.26 -4.94 118.95 115.50 3i1r s ARG 18 Ca 0.38 0.57 0.00 0.00 -0.52 0.00 0.00 55.73 56.16 3i1r s ARG 18 Cb 0.38 -2.47 0.00 0.00 0.52 0.00 0.00 34.95 33.38 3i1r s ARG 18 CO -0.06 0.17 0.00 0.41 0.02 0.00 0.00 175.30 175.84 3i1r n GLY 19 N -0.39 1.56 3.86 -3.53 0.00 -1.26 -5.02 105.19 100.42 3i1r n GLY 19 Ca 0.03 -1.92 -0.31 0.00 0.00 0.00 0.00 46.02 43.82 3i1r n GLY 19 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 3i1r s LEU 20 N -0.27 3.40 1.08 0.99 2.01 -1.26 -4.43 118.68 120.20 3i1r s LEU 20 Ca 0.00 1.45 -0.14 0.00 0.01 0.00 0.00 54.13 55.45 3i1r s LEU 20 Cb 0.00 -4.45 0.23 0.00 0.01 0.00 0.00 46.19 41.98 3i1r s LEU 20 CO 0.00 -0.74 1.08 0.00 1.01 0.00 0.00 176.35 177.69 3i1r s ALA 21 N -2.94 0.51 -0.07 4.21 0.00 -0.61 -4.91 121.76 117.95 3i1r s ALA 21 Ca 0.56 -0.44 -0.03 0.00 0.00 0.00 0.00 51.96 52.05 3i1r s ALA 21 Cb -0.11 -3.10 -0.03 0.00 0.00 0.00 0.00 23.12 19.89 3i1r s ALA 21 CO 0.45 -3.24 -0.09 1.04 0.00 0.00 0.00 175.76 173.92 3i1r n GLN 22 N -4.48 0.15 -2.17 0.00 1.13 -1.26 -4.83 117.38 105.92 3i1r n GLN 22 Ca 0.06 0.06 -0.30 0.00 -1.94 0.00 0.00 57.00 54.88 3i1r n GLN 22 Cb 0.57 -0.78 -0.05 0.00 0.11 0.00 0.00 30.24 30.09 3i1r n GLN 22 CO 0.00 0.00 0.00 0.20 -1.44 0.00 0.00 177.06 175.82 3i1r s GLY 23 N -5.09 0.45 0.00 1.08 0.00 -1.26 -4.80 107.32 97.70 3i1r s GLY 23 Ca -0.10 -1.89 0.20 0.00 0.00 0.00 0.00 44.72 42.93 3i1r s GLY 23 CO 0.13 3.33 1.08 -0.37 0.00 0.00 0.00 173.10 177.26 3i1r n THR 24 N 7.60 0.00 -3.74 0.90 5.66 -1.26 -1.67 114.28 121.76 3i1r n THR 24 Ca 0.41 -0.39 -0.12 0.00 -3.05 0.00 0.00 64.05 60.89 3i1r n THR 24 Cb 0.47 1.33 -0.11 0.00 -1.55 0.00 0.00 70.33 70.47 3i1r n THR 24 CO 0.00 0.00 0.00 1.51 -3.05 0.00 0.00 175.07 173.53 3i1r s ASP 25 N -2.00 -0.36 -0.39 1.09 3.84 -1.26 -4.75 116.67 112.84 3i1r s ASP 25 Ca 0.20 0.67 -0.44 0.00 -0.00 0.00 0.00 52.55 52.99 3i1r s ASP 25 Cb 0.17 0.63 -0.18 0.00 -1.38 0.00 0.00 42.92 42.16 3i1r s ASP 25 CO 0.39 -0.14 1.69 0.52 -0.00 0.00 0.00 175.17 177.62 3i1r n VAL 26 N 3.42 0.16 -2.47 2.11 0.31 -1.26 -4.81 118.33 115.78 3i1r n VAL 26 Ca -0.17 -0.03 0.01 0.00 -0.01 0.00 0.00 64.34 64.14 3i1r n VAL 26 Cb 0.56 -0.87 0.01 0.00 -0.91 0.00 0.00 33.84 32.64 3i1r n VAL 26 CO 0.00 0.00 0.00 -1.54 -1.32 0.00 0.00 176.83 173.97 3i1r n SER 27 N 4.78 0.65 0.13 4.52 3.41 -1.26 -4.86 113.62 120.99 3i1r n SER 27 Ca 0.29 -2.01 0.00 0.00 -0.26 0.00 0.00 58.87 56.89 3i1r n SER 27 Cb 0.03 -0.19 0.00 0.00 -0.26 0.00 0.00 64.21 63.80 3i1r n SER 27 CO 0.00 0.00 0.00 0.49 -0.16 0.00 0.00 175.04 175.37 3i1r n PHE 28 N 0.19 -2.65 -0.41 7.33 3.72 -1.26 -5.12 117.46 119.26 3i1r n PHE 28 Ca -0.01 0.62 0.00 0.00 -0.05 0.00 0.00 57.45 58.02 3i1r n PHE 28 Cb 1.01 1.36 0.00 0.00 -0.94 0.00 0.00 39.48 40.91 3i1r n PHE 28 CO 0.00 0.00 0.00 0.41 -0.05 0.00 0.00 176.76 177.12 3i1r n GLY 29 N 0.65 1.31 0.04 1.37 0.00 -1.26 -4.98 105.19 102.31 3i1r n GLY 29 Ca 0.00 -1.66 -0.05 0.00 0.00 0.00 0.00 46.02 44.32 3i1r n GLY 29 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 3i1r n SER 30 N 0.00 3.04 -4.30 1.61 7.64 -0.03 -4.91 113.62 116.67 3i1r n SER 30 Ca 0.00 -0.01 -0.18 0.00 1.01 0.00 0.00 58.87 59.69 3i1r n SER 30 Cb 0.00 0.49 -0.10 0.00 -1.01 0.00 0.00 64.21 63.59 3i1r n SER 30 CO 0.00 0.00 0.00 -0.36 -3.01 0.00 0.00 175.04 171.67 3i1r s PHE 31 N -2.20 1.56 0.25 1.43 0.40 -0.73 -1.62 117.98 117.07 3i1r s PHE 31 Ca -0.06 -0.59 -0.07 0.00 -0.60 0.00 0.00 56.93 55.61 3i1r s PHE 31 Cb 0.03 -0.77 -0.01 0.00 0.51 0.00 0.00 43.02 42.78 3i1r s PHE 31 CO 0.31 0.24 0.37 0.20 0.70 0.00 0.00 175.22 177.05 3i1r s GLY 32 N -2.95 0.98 -0.43 4.36 0.00 0.06 0.86 107.32 110.20 3i1r s GLY 32 Ca 0.17 -1.24 0.01 0.00 0.00 0.00 0.00 44.72 43.66 3i1r s GLY 32 CO 0.05 -0.93 0.17 -2.27 0.00 0.00 0.00 173.10 170.12 3i1r s LEU 33 N -3.10 4.85 0.46 0.66 0.20 -0.22 -0.81 118.68 120.72 3i1r s LEU 33 Ca 0.29 -2.38 -0.10 0.00 0.69 0.00 0.00 54.13 52.63 3i1r s LEU 33 Cb 0.02 -1.71 -0.06 0.00 -0.43 0.00 0.00 46.19 44.01 3i1r s LEU 33 CO 0.12 -0.39 0.83 -0.75 -0.29 0.00 0.00 176.35 175.87 3i1r s LYS 34 N 0.61 3.73 0.00 1.98 2.20 0.31 -0.97 119.74 127.61 3i1r s LYS 34 Ca 0.12 0.51 0.00 0.00 -0.36 0.00 0.00 55.97 56.24 3i1r s LYS 34 Cb -0.21 -2.32 0.00 0.00 -1.51 0.00 0.00 37.83 33.79 3i1r s LYS 34 CO -0.05 -0.17 0.00 0.00 -0.36 0.00 0.00 175.35 174.77 3i1r n ALA 35 N -1.72 0.00 0.00 3.13 0.00 0.31 -1.68 120.51 120.56 3i1r n ALA 35 Ca 0.03 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.47 3i1r n ALA 35 Cb 0.54 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.99 3i1r n ALA 35 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 177.50 177.78 3i1r n VAL 36 N 0.00 0.00 -4.32 0.00 0.31 -1.26 -3.60 118.33 109.46 3i1r n VAL 36 Ca 0.00 0.00 -0.23 0.00 -0.01 0.00 0.00 64.34 64.10 3i1r n VAL 36 Cb 0.00 0.00 -0.12 0.00 -0.91 0.00 0.00 33.84 32.81 3i1r n VAL 36 CO 0.00 0.00 0.00 -0.83 -1.32 0.00 0.00 176.83 174.68 3i1r s GLY 37 N -1.28 1.37 0.62 2.92 0.00 -1.24 -4.71 107.32 104.99 3i1r s GLY 37 Ca 0.00 -1.40 -0.12 0.00 0.00 0.00 0.00 44.72 43.19 3i1r s GLY 37 CO 0.00 -1.43 1.03 -1.60 0.00 0.00 0.00 173.10 171.10 3i1r s ARG 38 N -2.40 3.43 0.00 2.90 3.52 -1.26 -3.79 118.95 121.35 3i1r s ARG 38 Ca 0.12 0.90 0.00 0.00 -0.13 0.00 0.00 55.73 56.62 3i1r s ARG 38 Cb -0.08 -2.06 0.00 0.00 -1.56 0.00 0.00 34.95 31.25 3i1r s ARG 38 CO 0.06 -0.70 0.00 0.41 -0.81 0.00 0.00 175.30 174.26 3i1r n GLY 39 N -2.13 0.51 2.83 8.12 0.00 -0.93 -4.92 105.19 108.67 3i1r n GLY 39 Ca 0.07 -1.78 -0.16 0.00 0.00 0.00 0.00 46.02 44.16 3i1r n GLY 39 CO 0.00 0.00 0.00 1.09 0.00 0.00 0.00 173.32 174.41 3i1r s ARG 40 N -1.97 0.02 0.12 1.61 1.70 -1.26 -0.13 118.95 119.03 3i1r s ARG 40 Ca 0.00 0.38 -0.11 0.00 -0.47 0.00 0.00 55.73 55.53 3i1r s ARG 40 Cb 0.00 -0.26 -0.06 0.00 -0.57 0.00 0.00 34.95 34.05 3i1r s ARG 40 CO 0.00 -0.23 0.47 -0.51 -1.08 0.00 0.00 175.30 173.95 3i1r s LEU 41 N 1.57 4.33 -0.30 -1.89 1.43 -1.10 -4.89 118.68 117.83 3i1r s LEU 41 Ca -0.04 0.90 0.07 0.00 -1.03 0.00 0.00 54.13 54.03 3i1r s LEU 41 Cb -0.12 -3.14 0.46 0.00 0.03 0.00 0.00 46.19 43.41 3i1r s LEU 41 CO -0.05 0.13 1.20 0.35 0.23 0.00 0.00 176.35 178.21 3i1r n THR 42 N 0.78 2.55 0.00 5.49 -2.24 -1.26 -1.22 114.28 118.37 3i1r n THR 42 Ca -0.06 -4.22 0.00 0.00 -2.27 0.00 0.00 64.05 57.49 3i1r n THR 42 Cb 0.52 -1.15 0.00 0.00 -2.10 0.00 0.00 70.33 67.60 3i1r n THR 42 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 3i1r n ALA 43 N -0.70 0.00 0.09 6.98 0.00 -1.24 -3.44 120.51 122.19 3i1r n ALA 43 Ca 0.44 0.00 0.19 0.00 0.00 0.00 0.00 53.44 54.07 3i1r n ALA 43 Cb 0.95 0.00 0.74 0.00 0.00 0.00 0.00 19.45 21.14 3i1r n ALA 43 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3i1r h ARG 44 N 0.00 0.00 0.00 0.00 3.08 -1.88 0.29 114.38 115.87 3i1r h ARG 44 Ca 0.00 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.05 3i1r h ARG 44 Cb 0.00 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.05 3i1r h ARG 44 CO 0.00 0.00 -0.02 1.96 -1.07 0.00 0.00 179.97 180.84 3i1r h GLN 45 N 0.00 0.00 -1.13 0.04 4.20 -1.93 0.18 115.11 116.46 3i1r h GLN 45 Ca 0.18 0.00 0.32 0.00 0.06 0.00 0.00 58.65 59.21 3i1r h GLN 45 Cb 0.85 0.00 -0.07 0.00 0.30 0.00 0.00 27.48 28.57 3i1r h GLN 45 CO -0.00 0.00 0.78 -0.84 -0.67 0.00 0.00 178.83 178.10 3i1r h ILE 46 N -0.77 0.44 0.23 2.54 -0.00 -1.78 0.26 117.51 118.43 3i1r h ILE 46 Ca 0.00 -0.05 -0.01 0.00 -0.00 0.00 0.00 64.86 64.80 3i1r h ILE 46 Cb 0.02 0.29 0.00 0.00 -0.00 0.00 0.00 36.82 37.14 3i1r h ILE 46 CO 0.00 0.02 -0.11 -0.33 -0.00 0.00 0.00 178.15 177.73 3i1r h GLU 47 N 0.14 -0.30 -0.86 0.16 4.39 -0.46 0.22 114.58 117.87 3i1r h GLU 47 Ca 0.58 0.02 0.14 0.00 0.34 0.00 0.00 59.36 60.44 3i1r h GLU 47 Cb 2.00 0.07 -0.14 0.00 -0.10 0.00 0.00 28.75 30.58 3i1r h GLU 47 CO -0.12 -0.03 -0.32 0.00 -1.16 0.00 0.00 179.01 177.39 3i1r n ALA 48 N -2.68 -0.06 0.33 3.43 0.00 0.61 -0.57 120.51 121.57 3i1r n ALA 48 Ca -0.06 0.87 -0.13 0.00 0.00 0.00 0.00 53.44 54.12 3i1r n ALA 48 Cb 0.21 -0.41 -0.06 0.00 0.00 0.00 0.00 19.45 19.18 3i1r n ALA 48 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3i1r h ALA 49 N 1.27 -1.04 -0.79 0.00 0.00 -0.53 -2.89 119.26 115.27 3i1r h ALA 49 Ca 0.32 -0.18 0.17 0.00 0.00 0.00 0.00 54.91 55.21 3i1r h ALA 49 Cb 0.53 0.33 -0.15 0.00 0.00 0.00 0.00 17.79 18.50 3i1r h ALA 49 CO -0.86 -0.97 -0.16 -2.13 0.00 0.00 0.00 179.25 175.13 3i1r n ARG 50 N -4.67 -0.07 0.09 0.00 0.63 0.76 -0.83 116.66 112.56 3i1r n ARG 50 Ca -0.10 1.23 -0.13 0.00 -0.92 0.00 0.00 57.85 57.93 3i1r n ARG 50 Cb 0.33 -1.86 -0.07 0.00 0.45 0.00 0.00 32.46 31.31 3i1r n ARG 50 CO 0.00 0.00 0.00 0.00 -2.51 0.00 0.00 177.63 175.12 3i1r h ARG 51 N 0.00 -0.14 -0.54 -0.14 2.47 -0.77 -0.85 114.38 114.41 3i1r h ARG 51 Ca 0.40 0.01 0.10 0.00 -1.26 0.00 0.00 59.98 59.23 3i1r h ARG 51 Cb 0.66 0.03 -0.08 0.00 -1.65 0.00 0.00 29.97 28.93 3i1r h ARG 51 CO -0.80 -0.06 0.10 0.00 0.56 0.00 0.00 179.97 179.76 3i1r h ALA 52 N 0.71 0.61 0.15 0.04 0.00 -0.77 -1.08 119.26 118.91 3i1r h ALA 52 Ca -0.01 0.12 0.00 0.00 0.00 0.00 0.00 54.91 55.02 3i1r h ALA 52 Cb 0.14 0.17 -0.03 0.00 0.00 0.00 0.00 17.79 18.07 3i1r h ALA 52 CO 0.02 -0.32 -0.37 1.98 0.00 0.00 0.00 179.25 180.57 3i1r h MET 53 N 0.23 -0.55 0.00 0.00 -1.53 -0.47 -3.30 114.93 109.31 3i1r h MET 53 Ca 0.28 0.04 0.00 0.00 -3.44 0.00 0.00 59.70 56.57 3i1r h MET 53 Cb 0.39 0.13 0.00 0.00 -0.55 0.00 0.00 31.60 31.57 3i1r h MET 53 CO -0.37 -0.37 0.00 2.41 0.14 0.00 0.00 176.91 178.72 3i1r n THR 54 N -4.57 0.00 -1.42 -0.77 -1.04 -0.38 -3.58 114.28 102.52 3i1r n THR 54 Ca -0.07 0.55 -0.14 0.00 -2.04 0.00 0.00 64.05 62.36 3i1r n THR 54 Cb 0.30 -1.25 -0.12 0.00 -1.82 0.00 0.00 70.33 67.44 3i1r n THR 54 CO 0.00 0.00 0.00 -1.14 -0.64 0.00 0.00 175.07 173.29 3i1r n ARG 55 N -0.09 0.16 0.00 -2.82 3.00 -0.43 -0.22 116.66 116.27 3i1r n ARG 55 Ca 0.00 -0.49 0.00 0.00 -0.00 0.00 0.00 57.85 57.36 3i1r n ARG 55 Cb 0.00 -2.17 0.00 0.00 0.00 0.00 0.00 32.46 30.29 3i1r n ARG 55 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.63 177.63 3i1r n ALA 56 N 11.05 0.00 1.47 5.13 0.00 -1.25 -4.73 120.51 132.18 3i1r n ALA 56 Ca 0.44 0.00 0.14 0.00 0.00 0.00 0.00 53.44 54.02 3i1r n ALA 56 Cb 0.34 0.00 0.50 0.00 0.00 0.00 0.00 19.45 20.29 3i1r n ALA 56 CO 0.00 0.00 0.00 1.33 0.00 0.00 0.00 177.50 178.83 3i1r n VAL 57 N 0.00 0.00 0.00 0.00 0.24 0.70 -4.97 118.33 114.30 3i1r n VAL 57 Ca 0.00 -0.26 0.00 0.00 -2.04 0.00 0.00 64.34 62.04 3i1r n VAL 57 Cb 0.00 0.56 0.00 0.00 -1.47 0.00 0.00 33.84 32.93 3i1r n VAL 57 CO 0.00 0.00 0.00 0.29 -2.14 0.00 0.00 176.83 174.98 3i1r n LYS 58 N 0.23 0.00 0.00 7.34 4.01 -1.10 -2.98 118.16 125.66 3i1r n LYS 58 Ca 0.19 0.00 0.00 0.00 -0.51 0.00 0.00 58.31 57.99 3i1r n LYS 58 Cb 0.37 0.00 0.00 0.00 -0.51 0.00 0.00 35.03 34.89 3i1r n LYS 58 CO 0.00 0.00 0.00 -2.13 -1.11 0.00 0.00 177.40 174.16 3i1r n ARG 59 N 14.00 0.00 -0.80 1.97 0.63 -1.26 -4.67 116.66 126.52 3i1r n ARG 59 Ca 0.00 0.47 -0.34 0.00 -0.92 0.00 0.00 57.85 57.06 3i1r n ARG 59 Cb 0.00 -1.28 0.12 0.00 0.45 0.00 0.00 32.46 31.75 3i1r n ARG 59 CO 0.00 0.00 0.00 0.00 -2.51 0.00 0.00 177.63 175.12 3i1r n GLN 60 N -1.91 -0.78 0.00 -0.14 10.64 -1.16 -4.90 117.38 119.14 3i1r n GLN 60 Ca 0.00 -0.21 0.00 0.00 -1.83 0.00 0.00 57.00 54.96 3i1r n GLN 60 Cb 0.00 -1.54 0.00 0.00 -0.86 0.00 0.00 30.24 27.84 3i1r n GLN 60 CO 0.00 0.00 0.00 0.41 -1.83 0.00 0.00 177.06 175.64 3i1r n GLY 61 N 2.31 -0.86 3.41 2.61 0.00 -0.99 -4.86 105.19 106.80 3i1r n GLY 61 Ca 0.02 -1.68 -0.20 0.00 0.00 0.00 0.00 46.02 44.15 3i1r n GLY 61 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 3i1r s LYS 62 N -1.58 1.55 -0.07 1.61 2.20 -1.26 -4.69 119.74 117.50 3i1r s LYS 62 Ca 0.00 -1.83 -0.04 0.00 -0.36 0.00 0.00 55.97 53.73 3i1r s LYS 62 Cb 0.00 -0.81 0.03 0.00 -1.51 0.00 0.00 37.83 35.54 3i1r s LYS 62 CO 0.00 -0.14 0.16 0.42 -0.36 0.00 0.00 175.35 175.43 3i1r s ILE 63 N -3.31 -0.02 0.01 5.43 1.01 -1.26 -1.96 121.20 121.09 3i1r s ILE 63 Ca 0.34 0.09 0.06 0.00 0.00 0.00 0.00 60.65 61.14 3i1r s ILE 63 Cb 0.07 -0.25 -0.03 0.00 0.01 0.00 0.00 42.46 42.26 3i1r s ILE 63 CO 0.13 0.04 -0.16 0.26 0.00 0.00 0.00 174.94 175.21 3i1r s TRP 64 N 0.66 2.64 -0.22 3.97 0.51 0.38 -4.99 118.94 121.88 3i1r s TRP 64 Ca -0.05 -0.21 0.02 0.00 -2.12 0.00 0.00 56.10 53.75 3i1r s TRP 64 Cb -0.06 -1.52 0.04 0.00 -0.81 0.00 0.00 33.47 31.11 3i1r s TRP 64 CO -0.03 0.25 -0.15 0.42 -0.51 0.00 0.00 176.95 176.93 3i1r s ILE 65 N -0.89 2.06 0.20 2.03 1.01 -1.26 -1.26 121.20 123.10 3i1r s ILE 65 Ca 0.14 -1.27 0.04 0.00 0.00 0.00 0.00 60.65 59.56 3i1r s ILE 65 Cb -0.11 -2.04 -0.09 0.00 0.01 0.00 0.00 42.46 40.23 3i1r s ILE 65 CO 0.05 0.23 1.47 0.03 0.00 0.00 0.00 174.94 176.72 3i1r h ARG 66 N 7.86 0.21 -6.56 2.79 2.47 0.01 -3.46 114.38 117.70 3i1r h ARG 66 Ca -0.31 -0.18 -0.49 0.00 -1.26 0.00 0.00 59.98 57.74 3i1r h ARG 66 Cb 1.09 0.04 0.01 0.00 -1.65 0.00 0.00 29.97 29.46 3i1r h ARG 66 CO 0.54 0.85 -0.14 0.14 0.56 0.00 0.00 179.97 181.92 3i1r s VAL 67 N -3.49 5.06 -0.18 2.04 -7.23 -1.25 -5.08 120.40 110.28 3i1r s VAL 67 Ca -0.03 -0.23 -0.06 0.00 -1.81 0.00 0.00 61.98 59.85 3i1r s VAL 67 Cb 0.11 -3.82 0.08 0.00 0.56 0.00 0.00 36.38 33.31 3i1r s VAL 67 CO 0.81 -0.53 0.37 0.12 -0.31 0.00 0.00 175.10 175.57 3i1r s PHE 68 N -2.30 -0.68 0.00 2.82 5.36 -1.26 -5.10 117.98 116.82 3i1r s PHE 68 Ca 0.42 1.35 0.00 0.00 -0.96 0.00 0.00 56.93 57.74 3i1r s PHE 68 Cb -0.10 0.21 0.00 0.00 -0.34 0.00 0.00 43.02 42.79 3i1r s PHE 68 CO 0.35 -0.44 0.07 -2.30 -1.46 0.00 0.00 175.22 171.45 3i1r n PRO 69 N 5.30 0.00 0.00 10.12 -0.02 -1.26 -4.68 135.00 144.46 3i1r n PRO 69 Ca -0.09 0.07 0.00 0.00 -2.02 0.00 0.00 63.50 61.46 3i1r n PRO 69 Cb 0.50 -0.35 0.00 0.00 -0.02 0.00 0.00 33.50 33.63 3i1r n PRO 69 CO 0.00 0.00 0.00 -0.40 1.98 0.00 0.00 175.50 177.08 3i1r n ASP 70 N -0.20 0.00 -4.44 2.55 5.68 -1.24 -3.60 116.55 115.30 3i1r n ASP 70 Ca 0.00 0.00 -0.36 0.00 -0.50 0.00 0.00 54.79 53.93 3i1r n ASP 70 Cb 0.00 -0.72 -0.13 0.00 -1.14 0.00 0.00 41.12 39.13 3i1r n ASP 70 CO 0.00 0.00 0.00 -0.75 -1.33 0.00 0.00 177.20 175.12 3i1r s LYS 71 N 0.00 3.63 0.06 0.11 2.20 -0.55 -4.96 119.74 120.24 3i1r s LYS 71 Ca 0.00 -0.49 -0.19 0.00 -0.36 0.00 0.00 55.97 54.92 3i1r s LYS 71 Cb 0.00 -3.25 -0.08 0.00 -1.51 0.00 0.00 37.83 33.00 3i1r s LYS 71 CO 0.00 -0.14 1.31 -1.35 -0.36 0.00 0.00 175.35 174.81 3i1r h PRO 72 N 8.04 -0.37 -4.25 4.03 0.11 -1.83 0.77 132.00 138.50 3i1r h PRO 72 Ca -0.38 0.03 0.00 0.00 0.11 0.00 0.00 66.00 65.75 3i1r h PRO 72 Cb 1.17 0.08 0.00 0.00 0.11 0.00 0.00 31.00 32.37 3i1r h PRO 72 CO 0.59 -0.25 -0.51 -0.89 -0.21 0.00 0.00 178.00 176.73 3i1r n ILE 73 N -4.17 -7.72 -3.31 4.15 2.08 -1.26 -3.85 119.36 105.28 3i1r n ILE 73 Ca -0.04 0.95 -0.26 0.00 0.56 0.00 0.00 62.75 63.96 3i1r n ILE 73 Cb 0.22 -5.76 -0.02 0.00 -0.75 0.00 0.00 39.64 33.34 3i1r n ILE 73 CO 0.00 0.00 0.00 0.42 0.56 0.00 0.00 176.55 177.53 3i1r s THR 74 N -1.17 5.07 -0.14 1.39 -4.23 -1.26 -1.58 115.64 113.71 3i1r s THR 74 Ca 0.03 -0.23 -0.05 0.00 -1.18 0.00 0.00 61.69 60.26 3i1r s THR 74 Cb -0.01 -3.82 0.07 0.00 1.34 0.00 0.00 72.50 70.09 3i1r s THR 74 CO 0.45 -0.49 0.28 -0.70 -0.54 0.00 0.00 174.62 173.62 3i1r s GLU 75 N -4.06 0.17 0.06 3.99 2.56 -0.78 -4.90 118.70 115.74 3i1r s GLU 75 Ca 0.42 0.74 -0.26 0.00 0.00 0.00 0.00 54.97 55.87 3i1r s GLU 75 Cb -0.10 -0.08 -0.05 0.00 2.00 0.00 0.00 34.13 35.89 3i1r s GLU 75 CO 0.35 -0.32 0.80 0.21 -0.56 0.00 0.00 175.26 175.74 3i1r s LYS 76 N 2.44 4.53 0.00 4.30 2.20 -1.26 -3.68 119.74 128.27 3i1r s LYS 76 Ca 0.02 1.14 0.00 0.00 -0.36 0.00 0.00 55.97 56.77 3i1r s LYS 76 Cb -0.12 -3.37 0.00 0.00 -1.51 0.00 0.00 37.83 32.83 3i1r s LYS 76 CO -0.09 0.27 0.00 -2.30 -0.36 0.00 0.00 175.35 172.86 3i1r n PRO 77 N 2.82 0.00 0.00 4.03 -0.02 -1.26 -5.03 135.00 135.54 3i1r n PRO 77 Ca -0.01 0.00 0.00 0.00 -2.02 0.00 0.00 63.50 61.47 3i1r n PRO 77 Cb 0.50 0.00 0.00 0.00 -0.02 0.00 0.00 33.50 33.98 3i1r n PRO 77 CO 0.00 0.00 0.00 -0.11 1.98 0.00 0.00 175.50 177.37 3i1r n LEU 78 N 0.00 0.00 0.00 2.45 0.00 -1.26 -4.79 117.00 113.40 3i1r n LEU 78 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56.01 56.01 3i1r n LEU 78 Cb 0.00 0.00 0.01 0.00 0.00 0.00 0.00 43.42 43.43 3i1r n LEU 78 CO 0.00 0.00 0.06 0.00 0.00 0.00 0.00 177.39 177.45 3i1r n ALA 79 N -3.00 1.54 -1.77 1.96 0.00 -1.26 -4.67 120.51 113.31 3i1r n ALA 79 Ca 0.00 -0.00 -0.39 0.00 0.00 0.00 0.00 53.44 53.05 3i1r n ALA 79 Cb 0.00 -1.00 -0.05 0.00 0.00 0.00 0.00 19.45 18.40 3i1r n ALA 79 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.50 178.04 3i1r s VAL 80 N -2.00 3.73 0.00 0.00 0.11 -1.26 -5.06 120.40 115.92 3i1r s VAL 80 Ca 0.00 1.56 0.00 0.00 -2.93 0.00 0.00 61.98 60.61 3i1r s VAL 80 Cb 0.00 -3.92 0.00 0.00 -1.53 0.00 0.00 36.38 30.93 3i1r s VAL 80 CO 0.00 0.24 0.00 -1.14 -3.33 0.00 0.00 175.10 170.87 3i1r n ARG 81 N 0.74 -0.58 -4.29 1.54 3.00 -1.26 -4.96 116.66 110.85 3i1r n ARG 81 Ca 0.01 0.00 -0.35 0.00 -0.00 0.00 0.00 57.85 57.51 3i1r n ARG 81 Cb 0.47 0.00 -0.09 0.00 0.00 0.00 0.00 32.46 32.84 3i1r n ARG 81 CO 0.00 0.00 0.00 -1.64 0.00 0.00 0.00 177.63 175.99 3i1r s MET 82 N -2.16 3.05 0.00 -0.14 -1.94 -1.26 -4.74 119.30 112.12 3i1r s MET 82 Ca 0.00 -0.37 0.00 0.00 -1.71 0.00 0.00 55.69 53.61 3i1r s MET 82 Cb 0.00 -2.85 0.00 0.00 2.01 0.00 0.00 34.83 33.99 3i1r s MET 82 CO 0.00 0.71 0.00 0.41 -0.01 0.00 0.00 175.02 176.13 3i1r n GLY 83 N 2.09 2.82 3.06 -0.03 0.00 -1.26 -4.93 105.19 106.94 3i1r n GLY 83 Ca -0.19 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.54 3i1r n GLY 83 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 3i1r n LYS 84 N -0.09 0.93 0.00 1.61 5.02 -1.26 -4.61 118.16 119.76 3i1r n LYS 84 Ca 0.00 -1.24 0.00 0.00 -2.02 0.00 0.00 58.31 55.05 3i1r n LYS 84 Cb 0.00 -2.50 0.00 0.00 -0.02 0.00 0.00 35.03 32.51 3i1r n LYS 84 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 3i1r n GLY 85 N 4.35 -0.75 3.78 0.72 0.00 -1.26 -4.98 105.19 107.04 3i1r n GLY 85 Ca 0.37 -1.54 -0.36 0.00 0.00 0.00 0.00 46.02 44.48 3i1r n GLY 85 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 3i1r s LYS 86 N -3.56 3.74 1.32 1.61 2.20 -1.26 -5.01 119.74 118.78 3i1r s LYS 86 Ca 0.00 1.65 -0.21 0.00 -0.36 0.00 0.00 55.97 57.04 3i1r s LYS 86 Cb 0.00 -2.31 0.33 0.00 -1.51 0.00 0.00 37.83 34.35 3i1r s LYS 86 CO 0.00 -0.53 0.75 0.41 -0.36 0.00 0.00 175.35 175.61 3i1r n GLY 87 N 0.28 -3.60 3.90 5.54 0.00 -1.26 -5.01 105.19 105.05 3i1r n GLY 87 Ca 0.08 -1.16 -0.31 0.00 0.00 0.00 0.00 46.02 44.63 3i1r n GLY 87 CO 0.00 0.00 0.00 -1.31 0.00 0.00 0.00 173.32 172.01 3i1r s ASN 88 N -2.85 6.49 0.02 1.61 0.02 -1.24 -4.77 114.94 114.21 3i1r s ASN 88 Ca 0.58 0.59 -0.30 0.00 -1.02 0.00 0.00 52.86 52.71 3i1r s ASN 88 Cb -0.10 -2.09 -0.06 0.00 0.02 0.00 0.00 41.25 39.02 3i1r s ASN 88 CO 0.48 0.03 1.41 -0.69 0.02 0.00 0.00 177.10 178.35 3i1r s VAL 89 N -1.70 3.63 -0.06 1.60 1.01 -1.26 -1.87 120.40 121.75 3i1r s VAL 89 Ca 0.41 1.04 0.05 0.00 0.00 0.00 0.00 61.98 63.49 3i1r s VAL 89 Cb -0.12 -3.67 -0.07 0.00 0.00 0.00 0.00 36.38 32.52 3i1r s VAL 89 CO 0.25 0.01 0.02 1.21 0.00 0.00 0.00 175.10 176.59 3i1r n GLU 90 N 5.22 2.94 -3.48 2.72 4.07 -0.62 -4.96 120.64 126.53 3i1r n GLU 90 Ca 0.13 -0.00 -0.11 0.00 -0.06 0.00 0.00 57.16 57.12 3i1r n GLU 90 Cb 0.43 -1.15 -0.03 0.00 -0.06 0.00 0.00 31.44 30.64 3i1r n GLU 90 CO 0.00 0.00 0.00 1.52 -0.06 0.00 0.00 177.13 178.59 3i1r s TYR 91 N -2.15 -0.46 -0.16 4.31 1.13 -1.23 -5.11 117.35 113.68 3i1r s TYR 91 Ca -0.03 0.40 -0.05 0.00 -1.41 0.00 0.00 57.07 55.98 3i1r s TYR 91 Cb 0.02 0.52 -0.03 0.00 -1.10 0.00 0.00 41.96 41.37 3i1r s TYR 91 CO 0.24 -0.65 0.00 -1.58 -2.51 0.00 0.00 175.55 171.06 3i1r s TRP 92 N -2.96 3.13 0.18 -3.49 0.52 -1.26 -4.00 118.94 111.06 3i1r s TRP 92 Ca 0.01 -0.11 0.10 0.00 0.02 0.00 0.00 56.10 56.12 3i1r s TRP 92 Cb -0.01 -1.99 -0.04 0.00 -1.15 0.00 0.00 33.47 30.28 3i1r s TRP 92 CO -0.07 0.08 -0.17 0.54 0.02 0.00 0.00 176.95 177.35 3i1r s VAL 93 N 0.26 2.79 -0.24 4.03 0.11 0.26 -3.73 120.40 123.89 3i1r s VAL 93 Ca -0.00 -1.80 0.02 0.00 -2.93 0.00 0.00 61.98 57.27 3i1r s VAL 93 Cb -0.13 -2.35 0.06 0.00 -1.53 0.00 0.00 36.38 32.42 3i1r s VAL 93 CO 0.02 -0.09 -0.09 0.00 -3.33 0.00 0.00 175.10 171.61 3i1r s ALA 94 N -1.62 2.26 0.47 1.54 0.00 -0.36 -1.47 121.76 122.58 3i1r s ALA 94 Ca 0.22 -1.52 -0.24 0.00 0.00 0.00 0.00 51.96 50.41 3i1r s ALA 94 Cb -0.09 -1.48 -0.08 0.00 0.00 0.00 0.00 23.12 21.48 3i1r s ALA 94 CO 0.12 -1.12 1.37 1.28 0.00 0.00 0.00 175.76 177.41 3i1r n LEU 95 N 4.56 4.96 -3.99 0.00 4.32 -1.26 -2.72 117.00 122.86 3i1r n LEU 95 Ca -0.14 1.08 -0.16 0.00 -0.02 0.00 0.00 56.01 56.77 3i1r n LEU 95 Cb 0.44 -1.57 -0.14 0.00 -1.62 0.00 0.00 43.42 40.52 3i1r n LEU 95 CO 0.20 -0.39 -0.41 0.27 -1.22 0.00 0.00 177.39 175.84 3i1r s ILE 96 N -1.22 0.51 0.40 -0.08 -5.25 0.81 -4.92 121.20 111.45 3i1r s ILE 96 Ca 0.64 -0.38 0.07 0.00 -0.99 0.00 0.00 60.65 60.00 3i1r s ILE 96 Cb -0.45 -0.45 -0.07 0.00 2.95 0.00 0.00 42.46 44.44 3i1r s ILE 96 CO 0.55 0.08 0.04 0.00 -1.79 0.00 0.00 174.94 173.82 3i1r s GLN 97 N -0.33 2.01 0.36 0.37 0.00 -1.26 -2.18 119.66 118.62 3i1r s GLN 97 Ca 0.01 -2.01 -0.29 0.00 -0.00 0.00 0.00 55.36 53.08 3i1r s GLN 97 Cb -0.03 -1.74 -0.11 0.00 0.00 0.00 0.00 33.01 31.12 3i1r s GLN 97 CO -0.00 -0.03 1.53 -2.14 0.00 0.00 0.00 175.29 174.65 3i1r s PRO 98 N -3.74 4.10 0.00 9.60 0.02 -1.25 -2.28 135.00 141.45 3i1r s PRO 98 Ca 0.36 2.60 0.00 0.00 0.02 0.00 0.00 61.00 63.98 3i1r s PRO 98 Cb 0.07 -2.98 0.00 0.00 0.02 0.00 0.00 34.50 31.62 3i1r s PRO 98 CO 0.19 -0.58 0.00 0.41 -0.33 0.00 0.00 177.00 176.68 3i1r n GLY 99 N 0.90 0.61 3.73 0.52 0.00 -1.26 -1.57 105.19 108.12 3i1r n GLY 99 Ca 0.03 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.63 3i1r n GLY 99 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3i1r s LYS 100 N -0.80 4.29 -0.53 1.61 -0.14 -0.96 -4.39 119.74 118.83 3i1r s LYS 100 Ca 0.00 2.20 -0.22 0.00 -1.36 0.00 0.00 55.97 56.60 3i1r s LYS 100 Cb 0.00 -3.17 0.05 0.00 -1.68 0.00 0.00 37.83 33.02 3i1r s LYS 100 CO 0.00 -0.43 0.79 0.54 -0.76 0.00 0.00 175.35 175.49 3i1r s VAL 101 N 0.58 4.62 -0.01 3.17 0.11 -0.67 0.11 120.40 128.31 3i1r s VAL 101 Ca 0.63 -0.06 -0.18 0.00 -2.93 0.00 0.00 61.98 59.44 3i1r s VAL 101 Cb -0.40 -4.42 -0.10 0.00 -1.53 0.00 0.00 36.38 29.93 3i1r s VAL 101 CO 0.36 -0.96 0.80 -0.07 -3.33 0.00 0.00 175.10 171.90 3i1r h LEU 102 N 10.37 -0.55 -8.84 2.54 -0.00 -1.38 -3.39 115.31 114.06 3i1r h LEU 102 Ca -0.27 0.02 -0.52 0.00 -0.00 0.00 0.00 57.88 57.11 3i1r h LEU 102 Cb 1.08 0.14 -0.18 0.00 -0.00 0.00 0.00 40.66 41.71 3i1r h LEU 102 CO 1.03 -0.18 -0.78 -0.31 -0.00 0.00 0.00 178.44 178.19 3i1r s TYR 103 N -3.70 1.84 0.04 1.13 1.51 -1.24 0.64 117.35 117.57 3i1r s TYR 103 Ca -0.09 -0.47 0.03 0.00 -1.01 0.00 0.00 57.07 55.53 3i1r s TYR 103 Cb 0.01 -0.91 -0.02 0.00 -0.11 0.00 0.00 41.96 40.93 3i1r s TYR 103 CO 0.28 0.34 -0.10 -1.21 -1.11 0.00 0.00 175.55 173.76 3i1r s GLU 104 N -2.85 0.62 0.04 -0.62 2.02 -0.39 -1.06 118.70 116.47 3i1r s GLU 104 Ca 0.16 -0.74 0.02 0.00 0.02 0.00 0.00 54.97 54.44 3i1r s GLU 104 Cb -0.06 -0.49 -0.02 0.00 0.10 0.00 0.00 34.13 33.66 3i1r s GLU 104 CO 0.07 0.10 -0.08 1.41 0.02 0.00 0.00 175.26 176.78 3i1r s MET 105 N -1.42 0.55 0.00 1.61 -2.45 0.25 -0.47 119.30 117.36 3i1r s MET 105 Ca -0.06 -0.69 0.00 0.00 -1.25 0.00 0.00 55.69 53.69 3i1r s MET 105 Cb -0.09 -0.37 0.00 0.00 1.25 0.00 0.00 34.83 35.62 3i1r s MET 105 CO 0.01 0.07 0.00 -3.47 1.05 0.00 0.00 175.02 172.68 3i1r n ASP 106 N 1.67 0.00 -3.69 1.11 2.03 -0.83 -0.85 116.55 115.99 3i1r n ASP 106 Ca -0.21 0.00 -0.41 0.00 0.52 0.00 0.00 54.79 54.69 3i1r n ASP 106 Cb 0.55 -0.07 0.00 0.00 -0.72 0.00 0.00 41.12 40.88 3i1r n ASP 106 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 3i1r n GLY 107 N 3.26 5.27 3.44 0.27 0.00 -1.26 -4.57 105.19 111.60 3i1r n GLY 107 Ca 0.00 -2.26 -0.16 0.00 0.00 0.00 0.00 46.02 43.60 3i1r n GLY 107 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 3i1r s VAL 108 N -1.61 0.02 0.26 1.61 1.01 -1.26 -2.36 120.40 118.07 3i1r s VAL 108 Ca 0.44 -0.13 -0.31 0.00 0.00 0.00 0.00 61.98 61.99 3i1r s VAL 108 Cb 0.14 -0.93 -0.12 0.00 0.00 0.00 0.00 36.38 35.47 3i1r s VAL 108 CO -0.04 -0.07 1.62 -2.65 0.00 0.00 0.00 175.10 173.96 3i1r n PRO 109 N 0.83 2.68 -0.11 2.72 -0.02 -1.26 -4.81 135.00 135.03 3i1r n PRO 109 Ca -0.19 0.96 -0.03 0.00 -2.02 0.00 0.00 63.50 62.22 3i1r n PRO 109 Cb 0.58 -2.75 -0.03 0.00 -0.02 0.00 0.00 33.50 31.28 3i1r n PRO 109 CO 0.00 0.00 0.00 0.39 1.98 0.00 0.00 175.50 177.87 3i1r n GLU 110 N 2.67 -0.11 -0.17 -0.52 -0.58 -1.26 -0.61 120.64 120.06 3i1r n GLU 110 Ca 0.11 0.61 -0.02 0.00 -0.42 0.00 0.00 57.16 57.43 3i1r n GLU 110 Cb 0.36 -0.90 0.05 0.00 -0.57 0.00 0.00 31.44 30.38 3i1r n GLU 110 CO 0.00 0.00 0.00 1.49 -0.48 0.00 0.00 177.13 178.14 3i1r h GLU 111 N 0.00 0.03 0.22 3.49 4.57 -2.00 -1.71 114.58 119.19 3i1r h GLU 111 Ca 0.04 -0.00 -0.01 0.00 -1.18 0.00 0.00 59.36 58.21 3i1r h GLU 111 Cb 0.11 -0.01 0.00 0.00 -0.16 0.00 0.00 28.75 28.69 3i1r h GLU 111 CO -0.24 0.02 -0.11 1.25 -1.18 0.00 0.00 179.01 178.75 3i1r h LEU 112 N 0.04 -0.26 -0.77 1.64 5.85 -1.23 -0.99 115.31 119.59 3i1r h LEU 112 Ca 0.26 -0.00 0.12 0.00 0.84 0.00 0.00 57.88 59.09 3i1r h LEU 112 Cb 0.39 0.07 -0.08 0.00 0.37 0.00 0.00 40.66 41.41 3i1r h LEU 112 CO -0.50 -0.17 0.37 0.00 -0.34 0.00 0.00 178.44 177.80 3i1r h ALA 113 N 0.46 1.10 -0.25 1.25 0.00 -0.71 0.79 119.26 121.90 3i1r h ALA 113 Ca -0.03 0.08 0.04 0.00 0.00 0.00 0.00 54.91 55.00 3i1r h ALA 113 Cb 0.24 -0.01 -0.04 0.00 0.00 0.00 0.00 17.79 17.98 3i1r h ALA 113 CO 0.05 -0.08 -0.01 0.00 0.00 0.00 0.00 179.25 179.21 3i1r h ARG 114 N 0.59 0.06 0.14 0.00 3.08 -1.13 0.42 114.38 117.54 3i1r h ARG 114 Ca 0.40 -0.00 0.01 0.00 0.07 0.00 0.00 59.98 60.46 3i1r h ARG 114 Cb 0.51 -0.01 -0.05 0.00 0.08 0.00 0.00 29.97 30.50 3i1r h ARG 114 CO -0.32 0.04 -0.51 0.93 -1.07 0.00 0.00 179.97 179.03 3i1r h GLU 115 N 0.07 -0.73 -0.98 0.04 4.39 0.92 0.93 114.58 119.21 3i1r h GLU 115 Ca 0.12 0.05 0.06 0.00 0.34 0.00 0.00 59.36 59.93 3i1r h GLU 115 Cb 0.15 0.17 -0.06 0.00 -0.10 0.00 0.00 28.75 28.91 3i1r h GLU 115 CO -0.20 -0.49 0.64 0.00 -1.16 0.00 0.00 179.01 177.79 3i1r h ALA 116 N -0.50 1.42 -0.35 3.43 0.00 0.13 -0.58 119.26 122.80 3i1r h ALA 116 Ca -0.00 -0.03 -0.07 0.00 0.00 0.00 0.00 54.91 54.80 3i1r h ALA 116 Cb 0.76 -0.31 -0.01 0.00 0.00 0.00 0.00 17.79 18.23 3i1r h ALA 116 CO -0.27 0.45 -0.07 0.74 0.00 0.00 0.00 179.25 180.10 3i1r h PHE 117 N 1.16 0.75 -0.85 0.00 0.04 0.21 -2.61 116.94 115.64 3i1r h PHE 117 Ca 0.42 -0.16 0.25 0.00 2.80 0.00 0.00 57.97 61.28 3i1r h PHE 117 Cb 0.14 -0.18 -0.03 0.00 2.20 0.00 0.00 35.95 38.07 3i1r h PHE 117 CO -0.00 0.82 0.66 -0.22 -0.60 0.00 0.00 178.31 178.96 3i1r h LYS 118 N 0.46 0.00 0.15 1.51 3.64 0.81 0.42 116.57 123.57 3i1r h LYS 118 Ca 0.09 0.00 -0.25 0.00 -1.27 0.00 0.00 60.65 59.22 3i1r h LYS 118 Cb 0.57 0.00 0.01 0.00 -0.41 0.00 0.00 32.23 32.40 3i1r h LYS 118 CO 0.03 0.00 -1.21 -0.07 -2.27 0.00 0.00 179.45 175.94 3i1r h LEU 119 N 0.00 0.50 -1.75 5.20 3.38 -1.20 -3.20 115.31 118.24 3i1r h LEU 119 Ca 0.40 -0.91 -0.03 0.00 0.09 0.00 0.00 57.88 57.43 3i1r h LEU 119 Cb 1.71 -0.16 -0.00 0.00 0.09 0.00 0.00 40.66 42.29 3i1r h LEU 119 CO -0.00 1.55 -0.16 0.00 0.09 0.00 0.00 178.44 179.92 3i1r h ALA 120 N 0.04 1.32 -0.87 1.53 0.00 -1.12 -2.95 119.26 117.21 3i1r h ALA 120 Ca -0.24 -0.15 -0.03 0.00 0.00 0.00 0.00 54.91 54.50 3i1r h ALA 120 Cb 1.79 -0.03 -0.04 0.00 0.00 0.00 0.00 17.79 19.52 3i1r h ALA 120 CO 0.13 0.20 0.44 0.00 0.00 0.00 0.00 179.25 180.03 3i1r h ALA 121 N 1.84 1.14 0.00 0.00 0.00 -0.94 -2.21 119.26 119.08 3i1r h ALA 121 Ca -0.00 -0.15 -0.08 0.00 0.00 0.00 0.00 54.91 54.68 3i1r h ALA 121 Cb 0.40 -0.35 -0.01 0.00 0.00 0.00 0.00 17.79 17.84 3i1r h ALA 121 CO 0.02 0.67 -0.37 0.00 0.00 0.00 0.00 179.25 179.56 3i1r h ALA 122 N 1.25 1.16 0.00 0.00 0.00 -1.57 -1.04 119.26 119.06 3i1r h ALA 122 Ca 0.30 -0.34 0.00 0.00 0.00 0.00 0.00 54.91 54.87 3i1r h ALA 122 Cb 0.08 -0.06 0.00 0.00 0.00 0.00 0.00 17.79 17.81 3i1r h ALA 122 CO -0.04 0.47 0.00 1.63 0.00 0.00 0.00 179.25 181.31 3i1r n LYS 123 N -3.78 0.20 -3.47 0.00 4.76 -0.84 -4.84 118.16 110.19 3i1r n LYS 123 Ca -0.01 0.38 -0.31 0.00 -2.87 0.00 0.00 58.31 55.51 3i1r n LYS 123 Cb 0.45 -1.85 -0.05 0.00 -1.84 0.00 0.00 35.03 31.75 3i1r n LYS 123 CO 0.00 0.00 0.00 -0.51 -1.37 0.00 0.00 177.40 175.52 3i1r s LEU 124 N -4.43 4.17 0.06 -0.35 1.43 -0.40 -4.86 118.68 114.30 3i1r s LEU 124 Ca 0.05 0.76 0.24 0.00 -1.03 0.00 0.00 54.13 54.16 3i1r s LEU 124 Cb 0.10 -3.53 0.33 0.00 0.03 0.00 0.00 46.19 43.12 3i1r s LEU 124 CO 0.42 -0.07 1.29 -0.81 0.23 0.00 0.00 176.35 177.40 3i1r n PRO 125 N -0.30 0.18 -5.25 1.29 -0.04 -1.26 -4.89 135.00 124.72 3i1r n PRO 125 Ca -0.01 0.03 -0.31 0.00 -0.04 0.00 0.00 63.50 63.17 3i1r n PRO 125 Cb 0.53 -1.59 -0.16 0.00 -0.04 0.00 0.00 33.50 32.24 3i1r n PRO 125 CO 0.00 0.00 0.00 0.96 -0.04 0.00 0.00 175.50 176.42 3i1r s ILE 126 N -3.11 2.20 0.34 0.52 -5.25 -1.26 -5.07 121.20 109.57 3i1r s ILE 126 Ca 0.07 -1.05 -0.25 0.00 -0.99 0.00 0.00 60.65 58.43 3i1r s ILE 126 Cb 0.15 -1.78 -0.14 0.00 2.95 0.00 0.00 42.46 43.65 3i1r s ILE 126 CO 0.73 0.58 0.68 0.29 -1.79 0.00 0.00 174.94 175.44 3i1r n LYS 127 N 2.44 0.70 -4.26 0.37 5.02 -1.26 -4.89 118.16 116.27 3i1r n LYS 127 Ca -0.16 0.25 -0.22 0.00 -2.02 0.00 0.00 58.31 56.15 3i1r n LYS 127 Cb 0.51 -1.51 -0.07 0.00 -0.02 0.00 0.00 35.03 33.94 3i1r n LYS 127 CO 0.00 0.00 0.00 0.25 -0.52 0.00 0.00 177.40 177.13 3i1r n THR 128 N -0.36 0.00 -3.52 -0.18 -2.24 -1.24 -3.73 114.28 103.01 3i1r n THR 128 Ca 0.12 -2.32 -0.16 0.00 -2.27 0.00 0.00 64.05 59.42 3i1r n THR 128 Cb 0.34 0.95 -0.05 0.00 -2.10 0.00 0.00 70.33 69.47 3i1r n THR 128 CO 0.00 0.00 0.00 0.28 -0.57 0.00 0.00 175.07 174.78 3i1r s THR 129 N -3.14 0.01 0.17 4.28 -1.32 -0.67 -4.97 115.64 110.00 3i1r s THR 129 Ca 0.27 -0.06 -0.27 0.00 -1.21 0.00 0.00 61.69 60.42 3i1r s THR 129 Cb 0.01 -0.98 -0.08 0.00 -1.51 0.00 0.00 72.50 69.95 3i1r s THR 129 CO 0.19 -0.03 0.83 0.12 -2.21 0.00 0.00 174.62 173.51 3i1r s PHE 130 N -1.81 3.91 0.01 9.09 5.36 -1.26 -0.53 117.98 132.75 3i1r s PHE 130 Ca -0.08 1.70 0.02 0.00 -0.96 0.00 0.00 56.93 57.61 3i1r s PHE 130 Cb -0.01 -2.84 -0.01 0.00 -0.34 0.00 0.00 43.02 39.82 3i1r s PHE 130 CO 0.04 0.47 -0.07 0.14 -1.46 0.00 0.00 175.22 174.34 3i1r s VAL 131 N -1.01 0.51 0.39 3.12 -7.23 0.01 -4.89 120.40 111.30 3i1r s VAL 131 Ca 0.38 -0.52 0.08 0.00 -1.81 0.00 0.00 61.98 60.10 3i1r s VAL 131 Cb -0.24 -0.48 -0.02 0.00 0.56 0.00 0.00 36.38 36.20 3i1r s VAL 131 CO 0.28 -0.02 0.36 -0.89 -0.31 0.00 0.00 175.10 174.52 3i1r s THR 132 N -0.53 2.97 0.04 5.32 2.01 -1.26 -0.76 115.64 123.43 3i1r s THR 132 Ca -0.01 -1.33 -0.12 0.00 0.31 0.00 0.00 61.69 60.54 3i1r s THR 132 Cb -0.05 -3.06 -0.05 0.00 0.01 0.00 0.00 72.50 69.36 3i1r s THR 132 CO 0.00 -0.06 1.19 0.50 -0.69 0.00 0.00 174.62 175.57 3i1r h LYS 133 N 1.08 -0.20 0.00 4.92 3.64 -1.64 -3.43 116.57 120.94 3i1r h LYS 133 Ca -0.42 0.01 0.00 0.00 -1.27 0.00 0.00 60.65 58.97 3i1r h LYS 133 Cb 1.26 0.05 0.00 0.00 -0.41 0.00 0.00 32.23 33.13 3i1r h LYS 133 CO 0.57 -0.13 0.00 2.41 -2.27 0.00 0.00 179.45 180.03 3i1r n THR 134 N -3.56 -0.85 -0.07 1.00 -1.04 -1.26 -4.60 114.28 103.91 3i1r n THR 134 Ca -0.02 0.00 -0.15 0.00 -2.04 0.00 0.00 64.05 61.84 3i1r n THR 134 Cb 0.13 -0.62 -0.06 0.00 -1.82 0.00 0.00 70.33 67.97 3i1r n THR 134 CO 0.00 0.00 0.00 0.58 -0.64 0.00 0.00 175.07 175.01 3i1r h VAL 135 N 0.00 1.30 0.00 12.58 2.07 -2.00 -3.51 116.25 126.69 3i1r h VAL 135 Ca 0.00 -1.71 0.00 0.00 0.82 0.00 0.00 66.70 65.81 3i1r h VAL 135 Cb 0.00 1.78 0.00 0.00 -1.52 0.00 0.00 31.29 31.55 3i1r h VAL 135 CO 0.00 0.54 0.00 0.80 0.02 0.00 0.00 177.57 178.93