#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3i1r s ALA 2 N 0.00 2.68 0.42 0.00 0.00 -1.26 -4.86 121.76 118.75 3i1r s ALA 2 Ca 0.00 -1.11 0.16 0.00 0.00 0.00 0.00 51.96 51.01 3i1r s ALA 2 Cb 0.00 -4.23 0.97 0.00 0.00 0.00 0.00 23.12 19.86 3i1r s ALA 2 CO 0.00 -3.29 1.95 0.87 0.00 0.00 0.00 175.76 175.29 3i1r h LYS 3 N 10.95 0.00 -4.97 0.00 1.57 -2.01 -3.42 116.57 118.70 3i1r h LYS 3 Ca -0.27 0.00 -0.48 0.00 -1.87 0.00 0.00 60.65 58.03 3i1r h LYS 3 Cb 1.08 0.00 -0.31 0.00 0.08 0.00 0.00 32.23 33.08 3i1r h LYS 3 CO 1.25 0.23 -0.81 0.42 -0.57 0.00 0.00 179.45 179.97 3i1r s ILE 4 N -4.45 1.05 -0.00 1.86 1.01 -1.26 -4.88 121.20 114.54 3i1r s ILE 4 Ca -0.03 -0.52 -0.20 0.00 0.00 0.00 0.00 60.65 59.89 3i1r s ILE 4 Cb 0.15 -0.91 0.04 0.00 0.01 0.00 0.00 42.46 41.75 3i1r s ILE 4 CO 0.69 0.31 0.45 0.00 0.00 0.00 0.00 174.94 176.39 3i1r s ARG 5 N 0.03 0.87 0.00 2.79 1.70 -1.26 -5.06 118.95 118.01 3i1r s ARG 5 Ca -0.01 -0.13 0.00 0.00 -0.47 0.00 0.00 55.73 55.12 3i1r s ARG 5 Cb -0.09 0.39 0.00 0.00 -0.57 0.00 0.00 34.95 34.69 3i1r s ARG 5 CO 0.01 -0.27 0.00 -2.13 -1.08 0.00 0.00 175.30 171.83 3i1r n ARG 6 N 0.90 0.00 -1.64 3.89 3.00 -1.26 -4.04 116.66 117.51 3i1r n ARG 6 Ca -0.20 0.00 -0.56 0.00 -0.00 0.00 0.00 57.85 57.09 3i1r n ARG 6 Cb 0.58 0.00 -0.07 0.00 0.00 0.00 0.00 32.46 32.97 3i1r n ARG 6 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.63 177.38 3i1r n ASP 7 N 0.00 1.73 0.00 6.15 10.43 -1.26 -4.19 116.55 129.42 3i1r n ASP 7 Ca 0.00 1.11 0.00 0.00 2.57 0.00 0.00 54.79 58.47 3i1r n ASP 7 Cb 0.00 -1.13 0.00 0.00 1.84 0.00 0.00 41.12 41.83 3i1r n ASP 7 CO 0.00 0.00 0.00 -0.67 -1.07 0.00 0.00 177.20 175.46 3i1r n ASP 8 N 3.57 0.00 -4.64 -2.24 4.64 -1.26 -4.92 116.55 111.70 3i1r n ASP 8 Ca 0.22 0.00 -0.43 0.00 -1.38 0.00 0.00 54.79 53.21 3i1r n ASP 8 Cb 0.14 0.00 -0.03 0.00 -1.04 0.00 0.00 41.12 40.19 3i1r n ASP 8 CO 0.00 0.00 0.00 -0.70 -0.82 0.00 0.00 177.20 175.68 3i1r s GLU 9 N 0.00 4.10 0.20 -0.67 2.12 -1.26 -2.17 118.70 121.01 3i1r s GLU 9 Ca 0.00 0.99 0.10 0.00 0.36 0.00 0.00 54.97 56.42 3i1r s GLU 9 Cb 0.00 -3.70 -0.04 0.00 0.26 0.00 0.00 34.13 30.65 3i1r s GLU 9 CO 0.00 -0.73 -0.20 0.14 -0.54 0.00 0.00 175.26 173.93 3i1r s VAL 10 N 3.25 2.09 -0.06 3.70 -7.23 -0.88 -1.47 120.40 119.80 3i1r s VAL 10 Ca 0.40 -2.06 -0.01 0.00 -1.81 0.00 0.00 61.98 58.50 3i1r s VAL 10 Cb -0.14 -2.02 -0.03 0.00 0.56 0.00 0.00 36.38 34.74 3i1r s VAL 10 CO 0.11 -0.29 0.01 -0.51 -0.31 0.00 0.00 175.10 174.11 3i1r s ILE 11 N -2.09 4.30 0.40 -0.62 2.07 -0.33 -1.83 121.20 123.10 3i1r s ILE 11 Ca 0.20 -0.35 -0.25 0.00 -1.41 0.00 0.00 60.65 58.85 3i1r s ILE 11 Cb -0.06 -2.84 -0.09 0.00 0.13 0.00 0.00 42.46 39.60 3i1r s ILE 11 CO 0.09 0.53 1.10 -0.69 -1.91 0.00 0.00 174.94 174.06 3i1r s VAL 12 N -0.96 3.49 -0.11 4.00 1.01 -0.91 -1.66 120.40 125.27 3i1r s VAL 12 Ca 0.15 1.20 0.08 0.00 0.00 0.00 0.00 61.98 63.41 3i1r s VAL 12 Cb -0.11 -3.64 -0.12 0.00 0.00 0.00 0.00 36.38 32.50 3i1r s VAL 12 CO 0.05 0.06 0.00 0.18 0.00 0.00 0.00 175.10 175.39 3i1r n LEU 13 N 0.03 0.61 -3.79 3.92 4.77 0.30 -4.21 117.00 118.64 3i1r n LEU 13 Ca 0.05 -0.01 -0.13 0.00 -0.03 0.00 0.00 56.01 55.88 3i1r n LEU 13 Cb 0.48 0.11 -0.13 0.00 -2.33 0.00 0.00 43.42 41.55 3i1r n LEU 13 CO 0.47 0.35 -0.17 0.42 -1.33 0.00 0.00 177.39 177.14 3i1r s THR 14 N -2.26 -0.02 0.00 -5.08 -4.23 -1.19 -4.87 115.64 98.00 3i1r s THR 14 Ca -0.08 0.06 0.00 0.00 -1.18 0.00 0.00 61.69 60.49 3i1r s THR 14 Cb 0.03 -0.27 0.00 0.00 1.34 0.00 0.00 72.50 73.60 3i1r s THR 14 CO 0.40 0.02 0.00 0.61 -0.54 0.00 0.00 174.62 175.12 3i1r n GLY 15 N 3.42 -0.46 4.99 3.99 0.00 -1.26 -4.61 105.19 111.26 3i1r n GLY 15 Ca -0.17 -1.00 0.00 0.00 0.00 0.00 0.00 46.02 44.85 3i1r n GLY 15 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 3i1r n LYS 16 N 1.93 0.00 -1.22 1.61 4.76 -1.26 -3.04 118.16 120.94 3i1r n LYS 16 Ca 0.00 0.00 -0.24 0.00 -2.87 0.00 0.00 58.31 55.20 3i1r n LYS 16 Cb 0.00 0.00 0.18 0.00 -1.84 0.00 0.00 35.03 33.37 3i1r n LYS 16 CO 0.00 0.00 0.00 -0.25 -1.37 0.00 0.00 177.40 175.78 3i1r n ASP 17 N 0.00 3.92 0.00 4.39 10.43 -1.26 -4.86 116.55 129.17 3i1r n ASP 17 Ca 0.00 -3.63 0.00 0.00 2.57 0.00 0.00 54.79 53.73 3i1r n ASP 17 Cb 0.00 -0.84 0.00 0.00 1.84 0.00 0.00 41.12 42.12 3i1r n ASP 17 CO 0.00 0.00 0.00 0.29 -1.07 0.00 0.00 177.20 176.42 3i1r n LYS 18 N -1.14 0.00 -0.31 -1.24 4.76 -1.17 -1.30 118.16 117.77 3i1r n LYS 18 Ca 0.59 0.00 0.09 0.00 -2.87 0.00 0.00 58.31 56.12 3i1r n LYS 18 Cb 1.61 0.00 0.25 0.00 -1.84 0.00 0.00 35.03 35.05 3i1r n LYS 18 CO 0.00 0.00 0.00 0.41 -1.37 0.00 0.00 177.40 176.44 3i1r n GLY 19 N -0.56 2.66 3.21 0.72 0.00 -1.26 -3.15 105.19 106.80 3i1r n GLY 19 Ca 0.00 -0.63 -0.30 0.00 0.00 0.00 0.00 46.02 45.09 3i1r n GLY 19 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 3i1r n LYS 20 N 1.12 -4.76 -3.96 1.61 4.01 -0.42 -4.59 118.16 111.16 3i1r n LYS 20 Ca 0.19 -1.41 -0.09 0.00 -0.51 0.00 0.00 58.31 56.49 3i1r n LYS 20 Cb 0.56 -1.90 -0.08 0.00 -0.51 0.00 0.00 35.03 33.11 3i1r n LYS 20 CO 0.00 0.00 0.00 1.03 -1.11 0.00 0.00 177.40 177.32 3i1r s ARG 21 N -4.98 1.03 0.00 1.97 0.52 -1.26 -2.14 118.95 114.08 3i1r s ARG 21 Ca 0.66 -1.15 0.00 0.00 -0.52 0.00 0.00 55.73 54.71 3i1r s ARG 21 Cb -0.12 0.34 0.00 0.00 0.52 0.00 0.00 34.95 35.70 3i1r s ARG 21 CO 0.55 -0.35 0.00 0.41 0.02 0.00 0.00 175.30 175.93 3i1r n GLY 22 N -0.15 2.45 3.77 -3.53 0.00 -0.76 -4.95 105.19 102.03 3i1r n GLY 22 Ca -0.09 -0.84 -0.41 0.00 0.00 0.00 0.00 46.02 44.69 3i1r n GLY 22 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 3i1r s LYS 23 N -2.00 4.29 -0.89 1.61 2.20 -1.26 -2.08 119.74 121.61 3i1r s LYS 23 Ca 0.00 2.25 -0.25 0.00 -0.36 0.00 0.00 55.97 57.61 3i1r s LYS 23 Cb 0.00 -3.03 0.04 0.00 -1.51 0.00 0.00 37.83 33.33 3i1r s LYS 23 CO 0.00 -0.26 1.38 0.08 -0.36 0.00 0.00 175.35 176.19 3i1r s VAL 24 N -1.15 3.83 0.35 4.02 1.01 -0.92 -1.11 120.40 126.42 3i1r s VAL 24 Ca 0.50 -0.23 0.14 0.00 0.00 0.00 0.00 61.98 62.38 3i1r s VAL 24 Cb -0.40 -4.99 0.35 0.00 0.00 0.00 0.00 36.38 31.33 3i1r s VAL 24 CO 0.54 -1.90 1.74 0.11 0.00 0.00 0.00 175.10 175.59 3i1r h LYS 25 N 9.92 0.47 0.00 2.72 1.79 -0.12 -3.35 116.57 128.01 3i1r h LYS 25 Ca -0.02 -0.03 0.00 0.00 -2.18 0.00 0.00 60.65 58.43 3i1r h LYS 25 Cb 1.03 -0.11 0.00 0.00 -1.58 0.00 0.00 32.23 31.57 3i1r h LYS 25 CO 1.36 0.31 0.00 0.27 -1.08 0.00 0.00 179.45 180.31 3i1r n ASN 26 N -4.80 0.00 -4.77 0.86 0.23 -1.04 -4.88 115.26 100.86 3i1r n ASN 26 Ca 0.27 0.00 -0.22 0.00 -0.53 0.00 0.00 54.58 54.10 3i1r n ASN 26 Cb 0.83 0.00 -0.05 0.00 -2.08 0.00 0.00 39.78 38.48 3i1r n ASN 26 CO 0.00 0.00 0.00 0.54 -0.93 0.00 0.00 177.26 176.87 3i1r s VAL 27 N -2.00 4.16 0.04 3.53 0.11 -1.26 0.66 120.40 125.64 3i1r s VAL 27 Ca 0.00 -1.54 0.01 0.00 -2.93 0.00 0.00 61.98 57.53 3i1r s VAL 27 Cb 0.00 -3.23 -0.03 0.00 -1.53 0.00 0.00 36.38 31.59 3i1r s VAL 27 CO 0.00 -0.34 -0.06 -0.76 -3.33 0.00 0.00 175.10 170.61 3i1r s LEU 28 N -3.75 2.30 0.55 2.54 1.43 -0.61 -4.95 118.68 116.18 3i1r s LEU 28 Ca 0.32 -0.63 0.24 0.00 -1.03 0.00 0.00 54.13 53.04 3i1r s LEU 28 Cb -0.08 -0.06 1.46 0.00 0.03 0.00 0.00 46.19 47.55 3i1r s LEU 28 CO 0.23 -0.29 2.07 0.77 0.23 0.00 0.00 176.35 179.36 3i1r h SER 29 N 4.25 0.00 -0.14 2.29 4.64 -2.01 -1.84 113.55 120.73 3i1r h SER 29 Ca -0.35 0.00 0.04 0.00 -0.47 0.00 0.00 61.79 61.02 3i1r h SER 29 Cb 1.20 0.00 -0.01 0.00 -0.31 0.00 0.00 62.40 63.28 3i1r h SER 29 CO 0.46 0.00 0.16 0.28 -0.87 0.00 0.00 176.83 176.86 3i1r h SER 30 N 0.00 0.00 0.00 4.97 0.02 -2.04 -3.44 113.55 113.06 3i1r h SER 30 Ca 0.14 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 61.09 3i1r h SER 30 Cb 0.60 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.14 3i1r h SER 30 CO -0.00 0.00 0.00 0.61 -1.14 0.00 0.00 176.83 176.30 3i1r n GLY 31 N -1.39 1.09 3.36 -3.77 0.00 -0.69 -5.07 105.19 98.72 3i1r n GLY 31 Ca 0.01 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.74 3i1r n GLY 31 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3i1r s LYS 32 N -0.73 1.53 0.37 1.61 1.02 -1.24 -1.16 119.74 121.13 3i1r s LYS 32 Ca 0.00 -1.23 0.08 0.00 0.02 0.00 0.00 55.97 54.85 3i1r s LYS 32 Cb 0.00 -1.87 -0.07 0.00 -0.52 0.00 0.00 37.83 35.37 3i1r s LYS 32 CO 0.00 0.46 -0.02 0.14 -0.92 0.00 0.00 175.35 175.01 3i1r s VAL 33 N -0.96 2.20 -0.43 3.17 -7.23 0.64 -1.58 120.40 116.21 3i1r s VAL 33 Ca 0.12 -2.07 0.04 0.00 -1.81 0.00 0.00 61.98 58.26 3i1r s VAL 33 Cb -0.10 -2.82 0.12 0.00 0.56 0.00 0.00 36.38 34.13 3i1r s VAL 33 CO 0.04 -0.11 0.16 -0.63 -0.31 0.00 0.00 175.10 174.25 3i1r s ILE 34 N -2.64 2.25 -0.19 -0.62 1.01 0.21 -1.38 121.20 119.84 3i1r s ILE 34 Ca 0.34 -2.74 -0.18 0.00 0.00 0.00 0.00 60.65 58.07 3i1r s ILE 34 Cb 0.05 -2.61 -0.03 0.00 0.01 0.00 0.00 42.46 39.88 3i1r s ILE 34 CO 0.18 -0.72 0.51 -0.69 0.00 0.00 0.00 174.94 174.22 3i1r s VAL 35 N 0.37 5.12 0.46 2.92 1.01 -1.26 0.63 120.40 129.64 3i1r s VAL 35 Ca 0.14 0.95 -0.23 0.00 0.00 0.00 0.00 61.98 62.83 3i1r s VAL 35 Cb -0.22 -3.83 -0.09 0.00 0.00 0.00 0.00 36.38 32.23 3i1r s VAL 35 CO -0.05 0.20 1.08 -1.84 0.00 0.00 0.00 175.10 174.49 3i1r n GLU 36 N 4.60 1.43 -2.03 2.72 0.28 -0.27 -2.30 120.64 125.07 3i1r n GLU 36 Ca -0.05 0.52 -0.21 0.00 -0.16 0.00 0.00 57.16 57.26 3i1r n GLU 36 Cb 0.51 -2.16 -0.05 0.00 1.43 0.00 0.00 31.44 31.16 3i1r n GLU 36 CO 0.00 0.00 0.00 0.41 -0.16 0.00 0.00 177.13 177.38 3i1r n GLY 37 N 1.10 0.65 0.00 -1.84 0.00 -1.26 -4.71 105.19 99.13 3i1r n GLY 37 Ca 0.09 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.11 3i1r n GLY 37 CO 0.00 0.00 0.00 1.39 0.00 0.00 0.00 173.32 174.71 3i1r n ILE 38 N -3.24 0.00 -1.91 -0.61 2.08 -0.97 -4.88 119.36 109.82 3i1r n ILE 38 Ca -0.23 0.00 -0.24 0.00 0.56 0.00 0.00 62.75 62.84 3i1r n ILE 38 Cb 0.68 0.00 -0.05 0.00 -0.75 0.00 0.00 39.64 39.52 3i1r n ILE 38 CO 0.00 0.00 0.00 0.21 0.56 0.00 0.00 176.55 177.32 3i1r s ASN 39 N -0.48 4.81 -0.00 4.38 2.47 -1.26 -4.89 114.94 119.96 3i1r s ASN 39 Ca 0.00 -0.36 -0.08 0.00 0.42 0.00 0.00 52.86 52.84 3i1r s ASN 39 Cb 0.00 -2.55 -0.05 0.00 -1.45 0.00 0.00 41.25 37.20 3i1r s ASN 39 CO 0.00 -3.01 0.29 -0.76 -3.72 0.00 0.00 177.10 169.90 3i1r s LEU 40 N 11.27 4.38 0.03 3.21 1.43 -1.26 0.61 118.68 138.35 3i1r s LEU 40 Ca 0.76 0.64 -0.10 0.00 -1.03 0.00 0.00 54.13 54.40 3i1r s LEU 40 Cb -0.09 -2.62 0.01 0.00 0.03 0.00 0.00 46.19 43.52 3i1r s LEU 40 CO 0.04 0.27 0.22 0.68 0.23 0.00 0.00 176.35 177.79 3i1r s VAL 41 N -1.24 0.09 -0.58 -1.59 -7.23 -0.74 -4.95 120.40 104.17 3i1r s VAL 41 Ca 0.26 -0.77 -0.08 0.00 -1.81 0.00 0.00 61.98 59.58 3i1r s VAL 41 Cb -0.14 -0.80 0.15 0.00 0.56 0.00 0.00 36.38 36.16 3i1r s VAL 41 CO 0.14 -0.43 0.44 -0.54 -0.31 0.00 0.00 175.10 174.41 3i1r s LYS 42 N -2.20 2.68 0.78 4.82 3.01 -1.25 -1.33 119.74 126.24 3i1r s LYS 42 Ca -0.08 -2.12 -0.13 0.00 -1.01 0.00 0.00 55.97 52.62 3i1r s LYS 42 Cb -0.03 -3.94 0.07 0.00 -1.01 0.00 0.00 37.83 32.92 3i1r s LYS 42 CO -0.02 -1.20 1.18 0.15 0.51 0.00 0.00 175.35 175.98 3i1r s LYS 43 N 0.71 1.89 -0.41 1.68 1.02 -0.05 -4.68 119.74 119.91 3i1r s LYS 43 Ca 0.11 1.66 0.05 0.00 0.02 0.00 0.00 55.97 57.81 3i1r s LYS 43 Cb -0.21 -1.81 0.61 0.00 -0.52 0.00 0.00 37.83 35.89 3i1r s LYS 43 CO -0.03 -2.00 1.78 0.72 -0.92 0.00 0.00 175.35 174.89 3i1r n HIS 44 N -3.14 2.47 -0.17 3.18 8.25 -1.26 -1.77 115.22 122.78 3i1r n HIS 44 Ca 0.13 -1.82 -0.07 0.00 -0.26 0.00 0.00 57.72 55.70 3i1r n HIS 44 Cb 0.51 -0.82 -0.01 0.00 1.12 0.00 0.00 29.99 30.79 3i1r n HIS 44 CO 0.00 0.00 0.00 0.94 0.64 0.00 0.00 176.34 177.92 3i1r n GLN 45 N -1.13 0.00 -2.47 -0.41 7.27 -1.15 -4.50 117.38 114.98 3i1r n GLN 45 Ca 0.52 0.00 -0.40 0.00 0.07 0.00 0.00 57.00 57.18 3i1r n GLN 45 Cb 1.45 -0.17 -0.04 0.00 2.41 0.00 0.00 30.24 33.89 3i1r n GLN 45 CO 0.00 0.00 0.00 0.21 0.07 0.00 0.00 177.06 177.34 3i1r s LYS 46 N 0.46 4.62 0.67 3.69 2.20 -1.26 -1.60 119.74 128.52 3i1r s LYS 46 Ca 0.12 1.79 -0.15 0.00 -0.36 0.00 0.00 55.97 57.37 3i1r s LYS 46 Cb -0.17 -3.21 0.00 0.00 -1.51 0.00 0.00 37.83 32.95 3i1r s LYS 46 CO 0.08 0.17 1.13 -1.25 -0.36 0.00 0.00 175.35 175.12 3i1r s PRO 47 N -1.15 2.69 -0.16 4.03 0.04 -1.26 -4.64 135.00 134.55 3i1r s PRO 47 Ca 0.46 1.48 -0.04 0.00 0.04 0.00 0.00 61.00 62.94 3i1r s PRO 47 Cb -0.32 -1.93 0.07 0.00 0.04 0.00 0.00 34.50 32.37 3i1r s PRO 47 CO 0.40 -1.35 0.18 0.54 0.04 0.00 0.00 177.00 176.81 3i1r s VAL 48 N -2.23 -0.26 0.36 -0.36 0.11 -1.24 -4.90 120.40 111.87 3i1r s VAL 48 Ca 0.69 0.03 0.18 0.00 -2.93 0.00 0.00 61.98 59.95 3i1r s VAL 48 Cb -0.22 -0.54 0.34 0.00 -1.53 0.00 0.00 36.38 34.43 3i1r s VAL 48 CO 0.41 -0.10 1.61 -0.65 -3.33 0.00 0.00 175.10 173.04 3i1r h PRO 49 N 8.35 0.12 -5.45 1.54 0.11 -1.87 -3.00 132.00 131.80 3i1r h PRO 49 Ca -0.15 -0.01 -0.69 0.00 0.11 0.00 0.00 66.00 65.26 3i1r h PRO 49 Cb 1.14 -0.03 -0.07 0.00 0.11 0.00 0.00 31.00 32.15 3i1r h PRO 49 CO 0.24 0.08 2.39 0.00 -0.21 0.00 0.00 178.00 180.50 3i1r n ALA 50 N -2.27 3.98 -1.74 -0.75 0.00 -1.26 -4.65 120.51 113.82 3i1r n ALA 50 Ca 0.36 -3.86 0.00 0.00 0.00 0.00 0.00 53.44 49.93 3i1r n ALA 50 Cb 1.17 -3.58 0.00 0.00 0.00 0.00 0.00 19.45 17.04 3i1r n ALA 50 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.50 178.78 3i1r n LEU 51 N 7.86 -6.12 -2.64 0.00 4.77 -1.25 -4.87 117.00 114.75 3i1r n LEU 51 Ca 0.49 3.04 -0.11 0.00 -0.03 0.00 0.00 56.01 59.40 3i1r n LEU 51 Cb 0.44 -2.86 0.05 0.00 -2.33 0.00 0.00 43.42 38.73 3i1r n LEU 51 CO 0.79 -0.59 0.05 0.59 -1.33 0.00 0.00 177.39 176.91 3i1r n ASN 52 N 0.43 -3.25 -1.67 -1.43 5.03 -1.26 -4.85 115.26 108.27 3i1r n ASN 52 Ca 0.00 -0.44 0.07 0.00 0.87 0.00 0.00 54.58 55.08 3i1r n ASN 52 Cb 0.00 -3.62 0.35 0.00 -1.02 0.00 0.00 39.78 35.49 3i1r n ASN 52 CO 0.00 0.00 0.00 0.00 -1.83 0.00 0.00 177.26 175.43 3i1r n GLN 53 N -2.92 4.21 -0.02 3.52 0.00 -1.13 -3.69 117.38 117.35 3i1r n GLN 53 Ca -0.14 -2.73 -0.16 0.00 0.00 0.00 0.00 57.00 53.97 3i1r n GLN 53 Cb 0.60 -2.09 -0.13 0.00 0.00 0.00 0.00 30.24 28.62 3i1r n GLN 53 CO 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 177.06 176.06 3i1r h PRO 54 N 3.58 0.16 -0.85 2.61 0.13 -1.94 -3.37 132.00 132.32 3i1r h PRO 54 Ca 0.00 -0.22 0.09 0.00 -0.87 0.00 0.00 66.00 65.00 3i1r h PRO 54 Cb 1.69 0.07 -0.04 0.00 0.13 0.00 0.00 31.00 32.86 3i1r h PRO 54 CO 0.38 1.03 -0.22 0.41 -0.23 0.00 0.00 178.00 179.37 3i1r n GLY 55 N 1.36 -2.06 0.00 1.56 0.00 -1.26 -4.58 105.19 100.21 3i1r n GLY 55 Ca -0.11 -1.40 0.00 0.00 0.00 0.00 0.00 46.02 44.51 3i1r n GLY 55 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3i1r n GLY 56 N -2.86 4.31 3.73 -0.02 0.00 -0.62 -4.90 105.19 104.82 3i1r n GLY 56 Ca -0.01 -1.46 -0.39 0.00 0.00 0.00 0.00 46.02 44.16 3i1r n GLY 56 CO 0.00 0.00 0.00 1.39 0.00 0.00 0.00 173.32 174.71 3i1r n ILE 57 N -1.93 3.84 -3.56 -0.61 5.41 -1.25 -2.91 119.36 118.34 3i1r n ILE 57 Ca 0.00 -0.50 -0.17 0.00 1.00 0.00 0.00 62.75 63.08 3i1r n ILE 57 Cb 0.00 -1.60 -0.14 0.00 -0.71 0.00 0.00 39.64 37.20 3i1r n ILE 57 CO 0.00 0.00 0.00 -0.69 0.00 0.00 0.00 176.55 175.86 3i1r s VAL 58 N -1.31 -0.32 -0.58 1.39 1.01 -0.73 -4.92 120.40 114.94 3i1r s VAL 58 Ca 0.72 0.05 -0.23 0.00 0.00 0.00 0.00 61.98 62.53 3i1r s VAL 58 Cb -0.42 -0.56 0.06 0.00 0.00 0.00 0.00 36.38 35.46 3i1r s VAL 58 CO 0.49 -0.08 0.88 -0.70 0.00 0.00 0.00 175.10 175.69 3i1r s GLU 59 N 2.33 3.21 0.21 2.72 2.12 -1.26 -0.87 118.70 127.17 3i1r s GLU 59 Ca 0.05 -0.59 0.01 0.00 0.36 0.00 0.00 54.97 54.80 3i1r s GLU 59 Cb -0.14 -4.12 -0.05 0.00 0.26 0.00 0.00 34.13 30.08 3i1r s GLU 59 CO -0.10 -1.54 0.05 0.21 -0.54 0.00 0.00 175.26 173.34 3i1r s LYS 60 N 3.69 1.23 0.36 4.30 2.47 -0.44 -4.92 119.74 126.43 3i1r s LYS 60 Ca 0.24 -1.63 -0.26 0.00 -1.56 0.00 0.00 55.97 52.76 3i1r s LYS 60 Cb -0.16 -0.23 -0.09 0.00 -1.46 0.00 0.00 37.83 35.90 3i1r s LYS 60 CO 0.15 -0.22 1.07 -1.21 0.16 0.00 0.00 175.35 175.30 3i1r s GLU 61 N -3.98 4.31 -0.07 4.03 0.41 -1.26 -1.79 118.70 120.35 3i1r s GLU 61 Ca 0.30 1.63 0.02 0.00 -0.41 0.00 0.00 54.97 56.51 3i1r s GLU 61 Cb 0.07 -2.77 0.02 0.00 -1.78 0.00 0.00 34.13 29.67 3i1r s GLU 61 CO 0.08 -0.04 -0.11 0.00 -0.49 0.00 0.00 175.26 174.71 3i1r s ALA 62 N -1.47 1.21 0.53 5.21 0.00 0.20 -4.92 121.76 122.53 3i1r s ALA 62 Ca 0.53 -0.40 -0.12 0.00 0.00 0.00 0.00 51.96 51.97 3i1r s ALA 62 Cb -0.26 -0.62 -0.10 0.00 0.00 0.00 0.00 23.12 22.14 3i1r s ALA 62 CO 0.33 -0.00 -0.34 0.00 0.00 0.00 0.00 175.76 175.75 3i1r n ALA 63 N 4.05 -3.66 -3.66 0.00 0.00 -1.26 -4.39 120.51 111.60 3i1r n ALA 63 Ca -0.21 -0.27 -0.08 0.00 0.00 0.00 0.00 53.44 52.88 3i1r n ALA 63 Cb 0.51 -0.88 -0.08 0.00 0.00 0.00 0.00 19.45 19.01 3i1r n ALA 63 CO 0.00 0.00 0.00 -1.50 0.00 0.00 0.00 177.50 176.00 3i1r s ILE 64 N -1.39 -0.07 -0.08 0.00 2.07 -0.48 -4.92 121.20 116.33 3i1r s ILE 64 Ca 0.33 0.03 -0.41 0.00 -1.41 0.00 0.00 60.65 59.19 3i1r s ILE 64 Cb -0.23 -0.89 -0.19 0.00 0.13 0.00 0.00 42.46 41.28 3i1r s ILE 64 CO 0.52 0.01 1.23 0.00 -1.91 0.00 0.00 174.94 174.80 3i1r n GLN 65 N 4.38 0.24 0.29 3.50 1.13 -1.26 -0.26 117.38 125.40 3i1r n GLN 65 Ca -0.20 0.09 0.18 0.00 -1.94 0.00 0.00 57.00 55.13 3i1r n GLN 65 Cb 0.57 -1.62 0.81 0.00 0.11 0.00 0.00 30.24 30.11 3i1r n GLN 65 CO 0.00 0.00 0.00 -0.24 -1.44 0.00 0.00 177.06 175.38 3i1r h VAL 66 N 3.49 0.07 0.00 5.09 3.04 -1.46 -2.84 116.25 123.63 3i1r h VAL 66 Ca -0.49 -0.42 0.00 0.00 -1.01 0.00 0.00 66.70 64.78 3i1r h VAL 66 Cb 1.40 1.39 0.00 0.00 -2.01 0.00 0.00 31.29 32.07 3i1r h VAL 66 CO 0.74 0.02 0.00 -0.24 -1.01 0.00 0.00 177.57 177.08 3i1r n SER 67 N -3.14 0.07 -0.02 3.17 2.88 -1.26 -2.55 113.62 112.77 3i1r n SER 67 Ca -0.00 -1.42 0.01 0.00 -1.33 0.00 0.00 58.87 56.13 3i1r n SER 67 Cb 0.25 -0.04 0.02 0.00 -0.75 0.00 0.00 64.21 63.69 3i1r n SER 67 CO 0.00 0.00 0.00 0.59 -1.23 0.00 0.00 175.04 174.40 3i1r n ASN 68 N -0.44 1.72 -3.90 -3.46 3.02 -1.07 -5.00 115.26 106.13 3i1r n ASN 68 Ca 0.00 -2.01 -0.11 0.00 -0.03 0.00 0.00 54.58 52.44 3i1r n ASN 68 Cb 0.02 -0.06 -0.11 0.00 -0.61 0.00 0.00 39.78 39.02 3i1r n ASN 68 CO 0.00 0.00 0.00 0.68 -2.62 0.00 0.00 177.26 175.32 3i1r s VAL 69 N -1.09 0.08 0.35 2.41 -7.23 -1.06 0.11 120.40 113.99 3i1r s VAL 69 Ca 0.04 -0.70 0.09 0.00 -1.81 0.00 0.00 61.98 59.60 3i1r s VAL 69 Cb 0.04 -0.35 -0.06 0.00 0.56 0.00 0.00 36.38 36.56 3i1r s VAL 69 CO 0.00 -0.38 -0.06 0.00 -0.31 0.00 0.00 175.10 174.35 3i1r s ALA 70 N -1.28 3.04 0.53 1.32 0.00 -0.67 -4.94 121.76 119.77 3i1r s ALA 70 Ca -0.14 -2.10 -0.20 0.00 0.00 0.00 0.00 51.96 49.53 3i1r s ALA 70 Cb -0.08 -0.08 -0.06 0.00 0.00 0.00 0.00 23.12 22.90 3i1r s ALA 70 CO 0.01 0.05 1.13 0.96 0.00 0.00 0.00 175.76 177.90 3i1r s ILE 71 N -2.61 3.19 -0.23 0.00 -4.36 -1.26 -1.18 121.20 114.75 3i1r s ILE 71 Ca 0.33 0.75 -0.10 0.00 -0.26 0.00 0.00 60.65 61.38 3i1r s ILE 71 Cb 0.03 -3.31 -0.05 0.00 1.25 0.00 0.00 42.46 40.38 3i1r s ILE 71 CO 0.17 -0.14 0.15 0.12 0.24 0.00 0.00 174.94 175.47 3i1r s PHE 72 N -1.76 3.31 0.33 1.37 5.36 -0.54 -3.00 117.98 123.04 3i1r s PHE 72 Ca 0.72 0.20 0.03 0.00 -0.96 0.00 0.00 56.93 56.92 3i1r s PHE 72 Cb -0.24 -2.24 0.56 0.00 -0.34 0.00 0.00 43.02 40.76 3i1r s PHE 72 CO 0.27 0.08 1.86 -0.97 -1.46 0.00 0.00 175.22 175.00 3i1r h ASN 73 N 7.38 0.53 0.00 6.13 -1.24 -1.73 -3.45 115.58 123.20 3i1r h ASN 73 Ca -0.38 -0.10 0.00 0.00 0.71 0.00 0.00 56.30 56.52 3i1r h ASN 73 Cb 1.17 -0.14 0.00 0.00 0.73 0.00 0.00 38.32 40.08 3i1r h ASN 73 CO 0.67 0.60 0.00 0.00 -1.29 0.00 0.00 177.43 177.41 3i1r n ALA 74 N -2.48 0.00 0.00 1.57 0.00 -1.26 -4.27 120.51 114.07 3i1r n ALA 74 Ca 0.02 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.46 3i1r n ALA 74 Cb 0.25 -0.99 0.00 0.00 0.00 0.00 0.00 19.45 18.71 3i1r n ALA 74 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3i1r n ALA 75 N 0.99 1.88 -0.06 0.00 0.00 -1.26 -4.74 120.51 117.31 3i1r n ALA 75 Ca 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 53.44 53.38 3i1r n ALA 75 Cb 0.05 0.27 -0.11 0.00 0.00 0.00 0.00 19.45 19.66 3i1r n ALA 75 CO 0.00 0.00 0.00 0.25 0.00 0.00 0.00 177.50 177.75 3i1r n THR 76 N -1.92 0.90 -1.07 0.00 -2.24 -1.26 -5.04 114.28 103.65 3i1r n THR 76 Ca 0.00 -0.56 0.00 0.00 -2.27 0.00 0.00 64.05 61.22 3i1r n THR 76 Cb 0.41 -0.63 0.00 0.00 -2.10 0.00 0.00 70.33 68.01 3i1r n THR 76 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 3i1r n GLY 77 N 2.17 1.10 1.91 3.38 0.00 -1.26 -5.06 105.19 107.43 3i1r n GLY 77 Ca -0.21 -0.37 -0.04 0.00 0.00 0.00 0.00 46.02 45.40 3i1r n GLY 77 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 173.32 174.49 3i1r n LYS 78 N -0.59 0.54 -0.60 1.61 4.81 -1.26 -4.93 118.16 117.74 3i1r n LYS 78 Ca 0.00 -1.07 -0.30 0.00 -0.87 0.00 0.00 58.31 56.07 3i1r n LYS 78 Cb 0.24 1.35 0.20 0.00 0.02 0.00 0.00 35.03 36.84 3i1r n LYS 78 CO 0.00 0.00 0.00 0.00 1.17 0.00 0.00 177.40 178.57 3i1r n ALA 79 N -1.78 -2.44 -0.08 3.14 0.00 -1.26 -2.13 120.51 115.94 3i1r n ALA 79 Ca -0.08 -0.95 0.00 0.00 0.00 0.00 0.00 53.44 52.41 3i1r n ALA 79 Cb 0.30 -1.97 0.00 0.00 0.00 0.00 0.00 19.45 17.78 3i1r n ALA 79 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.50 177.25 3i1r n ASP 80 N -3.88 0.00 -1.24 0.00 10.43 -1.16 -4.77 116.55 115.93 3i1r n ASP 80 Ca 0.06 0.00 0.00 0.00 2.57 0.00 0.00 54.79 57.42 3i1r n ASP 80 Cb 0.54 0.00 0.00 0.00 1.84 0.00 0.00 41.12 43.50 3i1r n ASP 80 CO 0.00 0.00 0.00 0.54 -1.07 0.00 0.00 177.20 176.67 3i1r n ARG 81 N 0.00 -3.45 -0.09 -1.24 1.74 -1.26 -3.51 116.66 108.84 3i1r n ARG 81 Ca 0.00 2.61 -0.23 0.00 -0.77 0.00 0.00 57.85 59.46 3i1r n ARG 81 Cb 0.00 -3.05 -0.12 0.00 -1.02 0.00 0.00 32.46 28.27 3i1r n ARG 81 CO 0.00 0.00 0.00 0.28 -1.52 0.00 0.00 177.63 176.39 3i1r n VAL 82 N -1.45 1.57 -1.29 1.55 0.31 -1.26 -2.54 118.33 115.21 3i1r n VAL 82 Ca 0.00 -0.17 0.15 0.00 -0.01 0.00 0.00 64.34 64.30 3i1r n VAL 82 Cb 0.14 -1.97 -0.07 0.00 -0.91 0.00 0.00 33.84 31.03 3i1r n VAL 82 CO 0.00 0.00 0.00 0.61 -1.32 0.00 0.00 176.83 176.12 3i1r n GLY 83 N 1.50 -2.55 3.19 2.92 0.00 -1.26 -2.57 105.19 106.42 3i1r n GLY 83 Ca -0.35 -0.84 -0.11 0.00 0.00 0.00 0.00 46.02 44.71 3i1r n GLY 83 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 3i1r s PHE 84 N -4.05 0.97 0.00 1.61 0.40 -1.26 -3.53 117.98 112.12 3i1r s PHE 84 Ca 0.00 -1.01 0.00 0.00 -0.60 0.00 0.00 56.93 55.32 3i1r s PHE 84 Cb 0.00 -0.56 0.00 0.00 0.51 0.00 0.00 43.02 42.97 3i1r s PHE 84 CO 0.00 -0.24 0.00 -2.13 0.70 0.00 0.00 175.22 173.55 3i1r n ARG 85 N -0.11 -0.03 0.00 0.44 3.00 -1.08 -4.98 116.66 113.90 3i1r n ARG 85 Ca -0.09 0.14 0.00 0.00 -0.00 0.00 0.00 57.85 57.90 3i1r n ARG 85 Cb 0.62 -0.03 0.00 0.00 0.00 0.00 0.00 32.46 33.06 3i1r n ARG 85 CO 0.00 0.00 0.00 0.34 0.00 0.00 0.00 177.63 177.97 3i1r n PHE 86 N -0.37 0.00 0.00 -0.14 -0.00 -0.82 -4.96 117.46 111.17 3i1r n PHE 86 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 57.45 57.45 3i1r n PHE 86 Cb 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 39.48 39.48 3i1r n PHE 86 CO 0.00 0.00 0.00 -0.85 -0.00 0.00 0.00 176.76 175.91 3i1r n GLU 87 N 0.00 0.00 0.00 -4.13 -0.00 -1.26 -5.11 120.64 110.13 3i1r n GLU 87 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 57.16 57.16 3i1r n GLU 87 Cb 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 31.44 31.44 3i1r n GLU 87 CO 0.00 0.00 0.00 -3.47 0.00 0.00 0.00 177.13 173.66 3i1r n ASP 88 N -0.12 0.00 0.00 -1.84 4.64 -1.26 -4.88 116.55 113.09 3i1r n ASP 88 Ca 0.00 0.00 0.00 0.00 -1.38 0.00 0.00 54.79 53.41 3i1r n ASP 88 Cb 0.00 0.00 0.00 0.00 -1.04 0.00 0.00 41.12 40.08 3i1r n ASP 88 CO 0.00 0.00 0.00 0.61 -0.82 0.00 0.00 177.20 176.99 3i1r n GLY 89 N 0.25 -0.73 3.83 0.27 0.00 -1.26 -5.04 105.19 102.52 3i1r n GLY 89 Ca 0.00 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.73 3i1r n GLY 89 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3i1r s LYS 90 N -0.05 3.06 -0.08 1.61 -0.14 -1.26 -5.05 119.74 117.83 3i1r s LYS 90 Ca 0.00 -0.67 -0.13 0.00 -1.36 0.00 0.00 55.97 53.81 3i1r s LYS 90 Cb 0.00 -2.80 -0.10 0.00 -1.68 0.00 0.00 37.83 33.25 3i1r s LYS 90 CO 0.00 0.55 0.46 -0.22 -0.76 0.00 0.00 175.35 175.38 3i1r h LYS 91 N 2.92 -0.15 -2.32 1.68 3.64 -1.99 -3.38 116.57 116.97 3i1r h LYS 91 Ca -0.47 0.01 0.00 0.00 -1.27 0.00 0.00 60.65 58.92 3i1r h LYS 91 Cb 1.17 0.03 0.00 0.00 -0.41 0.00 0.00 32.23 33.03 3i1r h LYS 91 CO 0.68 0.16 -0.59 0.28 -2.27 0.00 0.00 179.45 177.71 3i1r n VAL 92 N -4.85 -2.84 -4.01 2.00 0.31 -1.26 -1.94 118.33 105.72 3i1r n VAL 92 Ca -0.05 1.24 -0.22 0.00 -0.01 0.00 0.00 64.34 65.30 3i1r n VAL 92 Cb 0.19 -1.82 -0.04 0.00 -0.91 0.00 0.00 33.84 31.25 3i1r n VAL 92 CO 0.00 0.00 0.00 -0.13 -1.32 0.00 0.00 176.83 175.38 3i1r s ARG 93 N -4.71 2.80 -0.28 5.55 0.52 -1.26 -2.66 118.95 118.90 3i1r s ARG 93 Ca 0.00 -1.18 -0.16 0.00 -0.52 0.00 0.00 55.73 53.87 3i1r s ARG 93 Cb 0.00 -2.49 0.09 0.00 0.52 0.00 0.00 34.95 33.06 3i1r s ARG 93 CO 0.00 0.28 0.71 -0.59 0.02 0.00 0.00 175.30 175.71 3i1r s PHE 94 N -2.22 -1.05 0.31 -0.53 -0.12 -1.06 -0.77 117.98 112.54 3i1r s PHE 94 Ca 0.36 2.09 -0.28 0.00 -0.05 0.00 0.00 56.93 59.04 3i1r s PHE 94 Cb -0.07 0.63 -0.13 0.00 -0.63 0.00 0.00 43.02 42.82 3i1r s PHE 94 CO 0.25 -0.52 1.12 1.19 -0.05 0.00 0.00 175.22 177.21 3i1r n PHE 95 N 4.33 1.67 -1.11 3.49 3.01 -1.26 -4.18 117.46 123.41 3i1r n PHE 95 Ca -0.20 0.64 -0.30 0.00 1.01 0.00 0.00 57.45 58.61 3i1r n PHE 95 Cb 0.58 -2.32 0.25 0.00 -0.01 0.00 0.00 39.48 37.99 3i1r n PHE 95 CO 0.00 0.00 0.00 1.63 1.01 0.00 0.00 176.76 179.40 3i1r n LYS 96 N 0.69 -3.06 -3.72 -1.08 4.76 -1.05 -1.98 118.16 112.72 3i1r n LYS 96 Ca 0.08 -1.79 -0.26 0.00 -2.87 0.00 0.00 58.31 53.47 3i1r n LYS 96 Cb 0.33 -1.64 0.03 0.00 -1.84 0.00 0.00 35.03 31.91 3i1r n LYS 96 CO 0.00 0.00 0.00 -1.13 -1.37 0.00 0.00 177.40 174.90 3i1r n SER 97 N -4.83 -3.20 0.00 4.39 3.41 -1.26 -4.01 113.62 108.11 3i1r n SER 97 Ca 0.15 -0.94 0.00 0.00 -0.26 0.00 0.00 58.87 57.82 3i1r n SER 97 Cb 0.59 -3.62 0.00 0.00 -0.26 0.00 0.00 64.21 60.93 3i1r n SER 97 CO 0.00 0.00 0.00 -0.46 -0.16 0.00 0.00 175.04 174.42 3i1r n ASN 98 N -2.88 0.00 -2.31 4.04 6.94 -1.26 -4.94 115.26 114.85 3i1r n ASN 98 Ca -0.19 0.00 -0.21 0.00 -0.02 0.00 0.00 54.58 54.16 3i1r n ASN 98 Cb 0.64 0.00 -0.02 0.00 -2.36 0.00 0.00 39.78 38.04 3i1r n ASN 98 CO 0.00 0.00 0.00 -0.24 -1.03 0.00 0.00 177.26 175.99 3i1r n SER 99 N 0.00 -5.86 0.17 0.53 2.88 -0.84 -4.85 113.62 105.64 3i1r n SER 99 Ca 0.00 0.05 0.01 0.00 -1.33 0.00 0.00 58.87 57.60 3i1r n SER 99 Cb 0.00 -4.91 0.28 0.00 -0.75 0.00 0.00 64.21 58.83 3i1r n SER 99 CO 0.00 0.00 0.00 -0.08 -1.23 0.00 0.00 175.04 173.73 3i1r h GLU 100 N 0.00 0.00 -1.30 -1.46 4.81 -1.87 -3.45 114.58 111.30 3i1r h GLU 100 Ca -0.49 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 58.74 3i1r h GLU 100 Cb 1.37 0.00 0.00 0.00 0.63 0.00 0.00 28.75 30.75 3i1r h GLU 100 CO 0.59 0.47 -0.10 2.41 -0.73 0.00 0.00 179.01 181.66 3i1r n THR 101 N -3.91 -3.10 0.92 0.32 -1.04 -1.26 -4.94 114.28 101.26 3i1r n THR 101 Ca -0.01 0.34 0.11 0.00 -2.04 0.00 0.00 64.05 62.45 3i1r n THR 101 Cb 0.50 -2.31 0.09 0.00 -1.82 0.00 0.00 70.33 66.79 3i1r n THR 101 CO 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 175.07 174.43