#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3i1p n PHE 2 N 0.00 -1.73 -4.73 1.12 3.72 -1.26 -4.64 117.46 109.94 3i1p n PHE 2 Ca 0.00 0.62 -0.33 0.00 -0.05 0.00 0.00 57.45 57.69 3i1p n PHE 2 Cb 0.00 -3.47 -0.12 0.00 -0.94 0.00 0.00 39.48 34.95 3i1p n PHE 2 CO 0.00 0.00 0.00 0.95 -0.05 0.00 0.00 176.76 177.66 3i1p s THR 3 N -3.18 3.44 0.05 4.37 -4.23 -1.25 -2.37 115.64 112.46 3i1p s THR 3 Ca 0.21 -0.59 0.01 0.00 -1.18 0.00 0.00 61.69 60.15 3i1p s THR 3 Cb -0.03 -2.39 -0.03 0.00 1.34 0.00 0.00 72.50 71.40 3i1p s THR 3 CO 0.49 0.59 -0.05 -0.63 -0.54 0.00 0.00 174.62 174.48 3i1p s ILE 4 N -0.78 0.38 0.05 2.99 1.01 -1.20 -4.95 121.20 118.70 3i1p s ILE 4 Ca 0.12 -1.33 -0.18 0.00 0.00 0.00 0.00 60.65 59.26 3i1p s ILE 4 Cb -0.11 -0.88 -0.06 0.00 0.01 0.00 0.00 42.46 41.41 3i1p s ILE 4 CO 0.01 -0.63 0.51 0.21 0.00 0.00 0.00 174.94 175.05 3i1p s ASN 5 N -2.08 6.98 -0.07 3.58 2.47 -1.26 0.04 114.94 124.60 3i1p s ASN 5 Ca -0.04 1.16 -0.03 0.00 0.42 0.00 0.00 52.86 54.37 3i1p s ASN 5 Cb -0.04 -2.32 0.04 0.00 -1.45 0.00 0.00 41.25 37.48 3i1p s ASN 5 CO -0.03 0.29 0.15 0.00 -3.72 0.00 0.00 177.10 173.80 3i1p s ALA 6 N -1.10 -0.27 0.40 1.71 0.00 -0.66 -4.65 121.76 117.19 3i1p s ALA 6 Ca 0.27 0.68 0.03 0.00 0.00 0.00 0.00 51.96 52.95 3i1p s ALA 6 Cb -0.19 -0.52 0.06 0.00 0.00 0.00 0.00 23.12 22.47 3i1p s ALA 6 CO 0.17 -0.22 0.46 0.39 0.00 0.00 0.00 175.76 176.56 3i1p n GLU 7 N 4.38 0.58 -3.35 0.00 -0.58 -1.25 -3.74 120.64 116.69 3i1p n GLU 7 Ca -0.23 -1.57 -0.38 0.00 -0.42 0.00 0.00 57.16 54.56 3i1p n GLU 7 Cb 0.51 -0.21 -0.06 0.00 -0.57 0.00 0.00 31.44 31.11 3i1p n GLU 7 CO 0.00 0.00 0.00 0.14 -0.48 0.00 0.00 177.13 176.79 3i1p s VAL 8 N -1.13 4.99 -0.20 2.62 -7.23 -1.26 -3.99 120.40 114.21 3i1p s VAL 8 Ca 0.33 1.02 -0.07 0.00 -1.81 0.00 0.00 61.98 61.45 3i1p s VAL 8 Cb -0.02 -3.82 -0.03 0.00 0.56 0.00 0.00 36.38 33.07 3i1p s VAL 8 CO 0.21 0.47 0.04 0.00 -0.31 0.00 0.00 175.10 175.52 3i1p s ARG 9 N -0.44 3.79 -0.09 4.82 1.70 -1.17 -4.98 118.95 122.59 3i1p s ARG 9 Ca 0.27 -0.43 0.13 0.00 -0.47 0.00 0.00 55.73 55.22 3i1p s ARG 9 Cb -0.17 -3.19 0.53 0.00 -0.57 0.00 0.00 34.95 31.55 3i1p s ARG 9 CO 0.14 0.10 1.39 0.36 -1.08 0.00 0.00 175.30 176.21 3i1p n LYS 10 N 4.03 3.04 -2.16 3.89 2.85 -1.26 -4.94 118.16 123.61 3i1p n LYS 10 Ca -0.17 -2.07 -0.02 0.00 -1.05 0.00 0.00 58.31 55.00 3i1p n LYS 10 Cb 0.52 -1.75 -0.01 0.00 -0.65 0.00 0.00 35.03 33.14 3i1p n LYS 10 CO 0.00 0.00 0.00 0.39 -0.05 0.00 0.00 177.40 177.74 3i1p n GLU 11 N 0.72 0.07 -2.99 -1.58 1.02 -1.26 -5.18 120.64 111.44 3i1p n GLU 11 Ca 0.19 -0.42 -0.00 0.00 -0.02 0.00 0.00 57.16 56.91 3i1p n GLU 11 Cb 0.70 0.36 0.01 0.00 -0.02 0.00 0.00 31.44 32.49 3i1p n GLU 11 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 3i1p n GLN 12 N -0.08 0.28 -0.66 3.49 -0.00 -1.26 -5.01 117.38 114.14 3i1p n GLN 12 Ca 0.01 -0.72 0.08 0.00 -0.00 0.00 0.00 57.00 56.37 3i1p n GLN 12 Cb 0.08 1.03 -0.04 0.00 -0.00 0.00 0.00 30.24 31.31 3i1p n GLN 12 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.06 177.47 3i1p n GLY 13 N -0.48 -2.73 0.17 2.61 0.00 -1.26 -4.06 105.19 99.45 3i1p n GLY 13 Ca 0.00 -1.28 -0.05 0.00 0.00 0.00 0.00 46.02 44.70 3i1p n GLY 13 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 173.32 174.49 3i1p n LYS 14 N -3.17 -0.18 0.00 1.61 4.81 -1.26 -2.81 118.16 117.16 3i1p n LYS 14 Ca -0.04 1.09 0.00 0.00 -0.87 0.00 0.00 58.31 58.50 3i1p n LYS 14 Cb 0.31 -1.62 0.00 0.00 0.02 0.00 0.00 35.03 33.74 3i1p n LYS 14 CO 0.00 0.00 0.00 0.41 1.17 0.00 0.00 177.40 178.98 3i1p n GLY 15 N -1.10 -2.41 0.18 3.14 0.00 -1.26 -1.98 105.19 101.76 3i1p n GLY 15 Ca 0.01 0.48 -0.14 0.00 0.00 0.00 0.00 46.02 46.37 3i1p n GLY 15 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3i1p h ALA 16 N -1.01 -0.36 -0.59 4.61 0.00 -1.70 -3.11 119.26 117.11 3i1p h ALA 16 Ca 0.00 -0.07 0.17 0.00 0.00 0.00 0.00 54.91 55.01 3i1p h ALA 16 Cb 0.00 0.17 -0.02 0.00 0.00 0.00 0.00 17.79 17.94 3i1p h ALA 16 CO 0.00 -0.71 0.43 1.03 0.00 0.00 0.00 179.25 180.00 3i1p h SER 17 N -0.37 0.00 1.77 0.00 0.87 -1.31 0.63 113.55 115.15 3i1p h SER 17 Ca -0.03 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 60.53 3i1p h SER 17 Cb 0.30 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 62.26 3i1p h SER 17 CO 0.03 0.00 -0.10 0.03 -0.53 0.00 0.00 176.83 176.26 3i1p h ARG 18 N 0.00 0.00 -0.02 2.24 3.08 -1.33 -2.89 114.38 115.46 3i1p h ARG 18 Ca 0.28 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.33 3i1p h ARG 18 Cb 1.14 0.00 0.00 0.00 0.08 0.00 0.00 29.97 31.19 3i1p h ARG 18 CO -0.00 0.00 0.00 0.54 -1.07 0.00 0.00 179.97 179.44 3i1p n ARG 19 N -2.86 1.12 -0.03 0.04 1.74 0.22 -2.02 116.66 114.87 3i1p n ARG 19 Ca 0.04 -0.18 -0.02 0.00 -0.77 0.00 0.00 57.85 56.92 3i1p n ARG 19 Cb 0.51 -1.36 -0.01 0.00 -1.02 0.00 0.00 32.46 30.58 3i1p n ARG 19 CO 0.00 0.00 0.00 1.28 -1.52 0.00 0.00 177.63 177.39 3i1p n LEU 20 N -0.66 0.76 -0.16 0.55 4.77 -1.09 -3.90 117.00 117.27 3i1p n LEU 20 Ca 0.17 0.37 -0.10 0.00 -0.03 0.00 0.00 56.01 56.42 3i1p n LEU 20 Cb 0.12 -0.65 -0.07 0.00 -2.33 0.00 0.00 43.42 40.49 3i1p n LEU 20 CO 0.13 -0.48 0.49 0.03 -1.33 0.00 0.00 177.39 176.23 3i1p h ARG 21 N -0.42 -0.20 0.00 3.23 3.08 -1.56 0.30 114.38 118.81 3i1p h ARG 21 Ca 0.00 0.01 0.00 0.00 0.07 0.00 0.00 59.98 60.06 3i1p h ARG 21 Cb 0.24 0.05 0.00 0.00 0.08 0.00 0.00 29.97 30.34 3i1p h ARG 21 CO 0.00 -0.14 0.00 0.00 -1.07 0.00 0.00 179.97 178.76 3i1p n ALA 22 N -3.04 1.66 -2.26 0.04 0.00 -0.86 0.29 120.51 116.33 3i1p n ALA 22 Ca -0.01 -0.01 0.02 0.00 0.00 0.00 0.00 53.44 53.43 3i1p n ALA 22 Cb 0.24 -1.04 0.08 0.00 0.00 0.00 0.00 19.45 18.73 3i1p n ALA 22 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3i1p n ALA 23 N -0.76 2.92 -0.83 0.00 0.00 0.41 -5.00 120.51 117.25 3i1p n ALA 23 Ca 0.02 -2.76 0.00 0.00 0.00 0.00 0.00 53.44 50.70 3i1p n ALA 23 Cb 0.01 -0.62 0.00 0.00 0.00 0.00 0.00 19.45 18.84 3i1p n ALA 23 CO 0.00 0.00 0.00 0.09 0.00 0.00 0.00 177.50 177.59 3i1p n ASN 24 N -0.16 -0.21 -1.93 0.00 5.03 0.14 -4.94 115.26 113.20 3i1p n ASN 24 Ca 0.12 0.00 0.00 0.00 0.87 0.00 0.00 54.58 55.57 3i1p n ASN 24 Cb 0.97 -0.92 0.00 0.00 -1.02 0.00 0.00 39.78 38.81 3i1p n ASN 24 CO 0.00 0.00 0.00 0.29 -1.83 0.00 0.00 177.26 175.72 3i1p n LYS 25 N -1.98 0.87 -3.24 3.52 5.02 0.77 -3.46 118.16 119.65 3i1p n LYS 25 Ca 0.00 0.00 0.03 0.00 -2.02 0.00 0.00 58.31 56.32 3i1p n LYS 25 Cb 0.01 0.00 -0.03 0.00 -0.02 0.00 0.00 35.03 34.99 3i1p n LYS 25 CO 0.00 0.00 0.00 0.12 -0.52 0.00 0.00 177.40 177.00 3i1p s PHE 26 N 0.60 -0.36 0.66 2.13 5.36 -1.18 -2.65 117.98 122.54 3i1p s PHE 26 Ca 0.00 0.55 -0.12 0.00 -0.96 0.00 0.00 56.93 56.40 3i1p s PHE 26 Cb 0.00 0.19 -0.01 0.00 -0.34 0.00 0.00 43.02 42.86 3i1p s PHE 26 CO 0.00 -0.18 1.06 -1.25 -1.46 0.00 0.00 175.22 173.38 3i1p s PRO 27 N 2.42 3.09 0.00 10.12 0.04 -1.26 -0.02 135.00 149.39 3i1p s PRO 27 Ca -0.02 1.01 0.00 0.00 0.04 0.00 0.00 61.00 62.04 3i1p s PRO 27 Cb -0.05 -2.01 0.00 0.00 0.04 0.00 0.00 34.50 32.48 3i1p s PRO 27 CO -0.15 -0.98 0.00 0.00 0.04 0.00 0.00 177.00 175.91 3i1p n ALA 28 N -2.78 0.00 -2.52 8.56 0.00 -1.19 -3.63 120.51 118.96 3i1p n ALA 28 Ca 0.08 0.00 -0.27 0.00 0.00 0.00 0.00 53.44 53.25 3i1p n ALA 28 Cb 0.53 0.00 -0.07 0.00 0.00 0.00 0.00 19.45 19.91 3i1p n ALA 28 CO 0.00 0.00 0.00 0.96 0.00 0.00 0.00 177.50 178.46 3i1p s ILE 29 N -1.60 2.00 -0.04 0.00 -5.25 -0.96 -2.31 121.20 113.04 3i1p s ILE 29 Ca 0.00 -1.78 0.01 0.00 -0.99 0.00 0.00 60.65 57.89 3i1p s ILE 29 Cb 0.00 -2.78 0.02 0.00 2.95 0.00 0.00 42.46 42.65 3i1p s ILE 29 CO 0.00 0.00 -0.05 -0.63 -1.79 0.00 0.00 174.94 172.47 3i1p s ILE 30 N -2.68 0.54 -0.04 8.37 1.01 0.16 -0.77 121.20 127.80 3i1p s ILE 30 Ca 0.34 -0.13 -0.18 0.00 0.00 0.00 0.00 60.65 60.68 3i1p s ILE 30 Cb 0.04 -0.56 0.04 0.00 0.01 0.00 0.00 42.46 41.98 3i1p s ILE 30 CO 0.19 0.22 0.40 -0.72 0.00 0.00 0.00 174.94 175.03 3i1p s TYR 31 N 0.88 -0.31 0.00 3.97 -0.85 -0.45 0.14 117.35 120.72 3i1p s TYR 31 Ca -0.12 0.55 0.00 0.00 -0.52 0.00 0.00 57.07 56.98 3i1p s TYR 31 Cb -0.14 0.17 0.00 0.00 0.38 0.00 0.00 41.96 42.37 3i1p s TYR 31 CO 0.00 -0.42 0.00 0.41 -1.52 0.00 0.00 175.55 174.02 3i1p n GLY 32 N 1.37 -0.54 0.00 5.49 0.00 -1.26 -3.41 105.19 106.83 3i1p n GLY 32 Ca -0.20 0.04 0.00 0.00 0.00 0.00 0.00 46.02 45.86 3i1p n GLY 32 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3i1p n GLY 33 N 0.00 0.00 0.00 -0.02 0.00 -1.26 -4.38 105.19 99.52 3i1p n GLY 33 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.02 3i1p n GLY 33 CO 0.00 0.00 0.00 0.58 0.00 0.00 0.00 173.32 173.90 3i1p n LYS 34 N 0.00 2.62 -0.83 1.61 2.85 -1.26 -5.07 118.16 118.08 3i1p n LYS 34 Ca 0.00 0.00 -0.34 0.00 -1.05 0.00 0.00 58.31 56.92 3i1p n LYS 34 Cb 0.00 -0.92 0.11 0.00 -0.65 0.00 0.00 35.03 33.57 3i1p n LYS 34 CO 0.00 0.00 0.00 0.39 -0.05 0.00 0.00 177.40 177.74 3i1p n GLU 35 N -1.87 -0.49 -1.95 -1.58 1.02 -1.26 -4.95 120.64 109.56 3i1p n GLU 35 Ca 0.00 -0.12 -0.32 0.00 -0.02 0.00 0.00 57.16 56.70 3i1p n GLU 35 Cb 0.42 -1.57 0.02 0.00 -0.02 0.00 0.00 31.44 30.29 3i1p n GLU 35 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 3i1p s ALA 36 N -2.24 2.71 0.11 0.62 0.00 -1.26 -4.68 121.76 117.02 3i1p s ALA 36 Ca 0.51 0.35 -0.35 0.00 0.00 0.00 0.00 51.96 52.47 3i1p s ALA 36 Cb -0.16 -3.23 -0.15 0.00 0.00 0.00 0.00 23.12 19.59 3i1p s ALA 36 CO 0.70 -0.90 1.52 -0.35 0.00 0.00 0.00 175.76 176.73 3i1p n PRO 37 N -2.24 1.79 -3.98 0.00 -0.04 -1.26 -4.90 135.00 124.37 3i1p n PRO 37 Ca 0.09 0.65 -0.32 0.00 -0.04 0.00 0.00 63.50 63.88 3i1p n PRO 37 Cb 0.53 -2.38 -0.05 0.00 -0.04 0.00 0.00 33.50 31.56 3i1p n PRO 37 CO 0.00 0.00 0.00 -1.17 -0.04 0.00 0.00 175.50 174.29 3i1p s LEU 38 N 1.01 4.14 -0.23 1.53 2.96 0.36 -4.97 118.68 123.49 3i1p s LEU 38 Ca 0.82 0.19 -0.03 0.00 -0.22 0.00 0.00 54.13 54.89 3i1p s LEU 38 Cb -0.78 -2.67 0.08 0.00 0.50 0.00 0.00 46.19 43.31 3i1p s LEU 38 CO 0.42 0.20 0.08 0.00 -1.32 0.00 0.00 176.35 175.73 3i1p s ALA 39 N -1.40 0.90 0.00 5.97 0.00 -1.26 -0.66 121.76 125.31 3i1p s ALA 39 Ca 0.30 -0.87 0.00 0.00 0.00 0.00 0.00 51.96 51.39 3i1p s ALA 39 Cb -0.13 -1.27 0.00 0.00 0.00 0.00 0.00 23.12 21.72 3i1p s ALA 39 CO 0.23 -1.36 0.00 0.44 0.00 0.00 0.00 175.76 175.07 3i1p n ILE 40 N 5.10 0.00 -3.83 0.00 -0.00 -0.98 -3.07 119.36 116.59 3i1p n ILE 40 Ca -0.07 0.00 -0.06 0.00 -0.00 0.00 0.00 62.75 62.62 3i1p n ILE 40 Cb 0.46 0.00 0.01 0.00 -0.00 0.00 0.00 39.64 40.10 3i1p n ILE 40 CO 0.00 0.00 0.00 -1.83 -0.00 0.00 0.00 176.55 174.72 3i1p s GLU 41 N 1.47 1.75 0.00 6.28 1.03 -1.26 -3.17 118.70 124.81 3i1p s GLU 41 Ca 0.00 -1.07 0.00 0.00 0.03 0.00 0.00 54.97 53.93 3i1p s GLU 41 Cb 0.00 0.52 0.00 0.00 -0.80 0.00 0.00 34.13 33.85 3i1p s GLU 41 CO 0.00 -0.81 0.00 1.28 -1.33 0.00 0.00 175.26 174.40 3i1p n LEU 42 N -0.55 0.00 -4.34 1.83 4.77 0.97 -3.90 117.00 115.77 3i1p n LEU 42 Ca -0.06 0.00 -0.33 0.00 -0.03 0.00 0.00 56.01 55.59 3i1p n LEU 42 Cb 0.60 0.00 -0.14 0.00 -2.33 0.00 0.00 43.42 41.54 3i1p n LEU 42 CO 0.21 0.00 -0.43 -0.62 -1.33 0.00 0.00 177.39 175.21 3i1p s ASP 43 N 1.17 4.05 0.00 -1.43 -1.08 -1.26 -3.08 116.67 115.03 3i1p s ASP 43 Ca 0.00 -0.36 0.02 0.00 -0.52 0.00 0.00 52.55 51.69 3i1p s ASP 43 Cb 0.00 -1.64 0.09 0.00 -1.46 0.00 0.00 42.92 39.91 3i1p s ASP 43 CO 0.00 0.11 0.97 1.57 0.52 0.00 0.00 175.17 178.34 3i1p n HIS 44 N 3.91 0.00 -0.01 -5.34 -0.00 -1.22 -2.87 115.22 109.69 3i1p n HIS 44 Ca -0.18 0.00 -0.03 0.00 -0.00 0.00 0.00 57.72 57.51 3i1p n HIS 44 Cb 0.52 -0.40 -0.01 0.00 -0.00 0.00 0.00 29.99 30.10 3i1p n HIS 44 CO 0.00 0.00 0.00 -3.47 -0.00 0.00 0.00 176.34 172.87 3i1p n ASP 45 N -1.40 1.01 -0.32 0.26 -0.08 -1.26 -4.33 116.55 110.43 3i1p n ASP 45 Ca 0.01 0.16 -0.10 0.00 -1.51 0.00 0.00 54.79 53.34 3i1p n ASP 45 Cb 0.02 -0.44 -0.07 0.00 2.34 0.00 0.00 41.12 42.97 3i1p n ASP 45 CO 0.00 0.00 0.00 0.11 0.12 0.00 0.00 177.20 177.43 3i1p h LYS 46 N -0.33 -0.12 0.00 -0.67 6.56 -1.98 0.34 116.57 120.37 3i1p h LYS 46 Ca 0.00 0.01 0.00 0.00 -1.06 0.00 0.00 60.65 59.60 3i1p h LYS 46 Cb 0.33 0.03 0.00 0.00 -0.57 0.00 0.00 32.23 32.02 3i1p h LYS 46 CO 0.00 -0.08 0.00 0.28 -2.06 0.00 0.00 179.45 177.59 3i1p h VAL 47 N -0.12 0.00 0.12 0.50 2.07 -1.82 -2.83 116.25 114.17 3i1p h VAL 47 Ca 0.17 -0.18 -0.01 0.00 0.82 0.00 0.00 66.70 67.50 3i1p h VAL 47 Cb 0.50 0.91 0.00 0.00 -1.52 0.00 0.00 31.29 31.18 3i1p h VAL 47 CO -0.83 0.00 -0.06 -0.03 0.02 0.00 0.00 177.57 176.67 3i1p h MET 48 N 0.00 -0.16 -0.31 1.57 -1.53 -0.52 -1.27 114.93 112.71 3i1p h MET 48 Ca 0.00 0.01 -0.05 0.00 -3.44 0.00 0.00 59.70 56.22 3i1p h MET 48 Cb 0.24 0.04 -0.02 0.00 -0.55 0.00 0.00 31.60 31.31 3i1p h MET 48 CO 0.00 0.31 -0.04 -0.91 0.14 0.00 0.00 176.91 176.42 3i1p h ASN 49 N -0.79 0.46 -0.01 1.39 2.35 -1.32 -0.84 115.58 116.82 3i1p h ASN 49 Ca -0.02 -0.09 -0.00 0.00 -0.55 0.00 0.00 56.30 55.64 3i1p h ASN 49 Cb 0.55 -0.12 -0.00 0.00 0.05 0.00 0.00 38.32 38.80 3i1p h ASN 49 CO 0.03 0.55 0.00 0.24 -1.65 0.00 0.00 177.43 176.60 3i1p h MET 50 N 0.46 0.01 0.00 0.81 2.86 -1.57 -2.06 114.93 115.45 3i1p h MET 50 Ca 0.10 -0.00 -0.01 0.00 -2.06 0.00 0.00 59.70 57.73 3i1p h MET 50 Cb 0.36 -0.00 -0.00 0.00 0.06 0.00 0.00 31.60 32.02 3i1p h MET 50 CO 0.01 0.26 -0.03 -0.56 1.06 0.00 0.00 176.91 177.65 3i1p h GLN 51 N -0.23 0.00 0.00 1.72 -0.00 -0.91 0.24 115.11 115.93 3i1p h GLN 51 Ca 0.00 0.00 -0.08 0.00 -0.00 0.00 0.00 58.65 58.58 3i1p h GLN 51 Cb 0.25 0.00 -0.01 0.00 -0.00 0.00 0.00 27.48 27.72 3i1p h GLN 51 CO 0.00 0.03 -0.36 0.00 -0.00 0.00 0.00 178.83 178.50 3i1p h ALA 52 N 1.97 0.90 -2.21 0.06 0.00 -0.70 -3.42 119.26 115.86 3i1p h ALA 52 Ca -0.00 -0.33 -0.55 0.00 0.00 0.00 0.00 54.91 54.03 3i1p h ALA 52 Cb 0.12 -0.06 -0.01 0.00 0.00 0.00 0.00 17.79 17.84 3i1p h ALA 52 CO 0.00 0.45 1.12 0.15 0.00 0.00 0.00 179.25 180.98 3i1p s LYS 53 N -3.40 4.05 0.64 0.00 -0.14 0.84 -4.85 119.74 116.88 3i1p s LYS 53 Ca 0.02 2.09 0.32 0.00 -1.36 0.00 0.00 55.97 57.04 3i1p s LYS 53 Cb 0.09 -4.02 1.75 0.00 -1.68 0.00 0.00 37.83 33.97 3i1p s LYS 53 CO 0.69 -1.00 2.03 0.00 -0.76 0.00 0.00 175.35 176.30 3i1p h ALA 54 N 10.09 1.48 -3.00 5.17 0.00 -1.83 -3.14 119.26 128.02 3i1p h ALA 54 Ca -0.39 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.52 3i1p h ALA 54 Cb 1.18 0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.97 3i1p h ALA 54 CO 0.96 -0.32 0.00 0.39 0.00 0.00 0.00 179.25 180.28 3i1p n GLU 55 N -3.20 0.00 0.00 0.00 1.02 -1.26 -4.55 120.64 112.65 3i1p n GLU 55 Ca -0.00 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 57.14 3i1p n GLU 55 Cb 0.36 -0.18 0.00 0.00 -0.02 0.00 0.00 31.44 31.60 3i1p n GLU 55 CO 0.00 0.00 0.00 0.34 1.18 0.00 0.00 177.13 178.65 3i1p n PHE 56 N 0.00 0.00 0.34 -0.32 -0.00 -1.19 -0.37 117.46 115.92 3i1p n PHE 56 Ca 0.00 0.00 0.01 0.00 -0.00 0.00 0.00 57.45 57.46 3i1p n PHE 56 Cb 0.00 0.00 0.05 0.00 -0.00 0.00 0.00 39.48 39.53 3i1p n PHE 56 CO 0.00 0.00 0.00 0.66 -0.00 0.00 0.00 176.76 177.42 3i1p n TYR 57 N 0.00 0.00 0.00 -5.13 4.02 -1.26 -4.22 117.16 110.56 3i1p n TYR 57 Ca 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 57.90 57.89 3i1p n TYR 57 Cb 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 39.34 39.32 3i1p n TYR 57 CO 0.00 0.00 0.00 0.45 -1.01 0.00 0.00 176.86 176.30 3i1p n SER 58 N -0.65 0.00 -3.05 7.72 2.88 0.50 -4.87 113.62 116.15 3i1p n SER 58 Ca 0.01 0.00 0.00 0.00 -1.33 0.00 0.00 58.87 57.55 3i1p n SER 58 Cb 0.01 0.00 0.00 0.00 -0.75 0.00 0.00 64.21 63.47 3i1p n SER 58 CO 0.00 0.00 0.00 1.21 -1.23 0.00 0.00 175.04 175.02 3i1p n GLU 59 N 0.00 0.01 -2.68 -1.46 2.13 -1.26 -4.89 120.64 112.49 3i1p n GLU 59 Ca 0.00 0.00 -0.42 0.00 0.66 0.00 0.00 57.16 57.40 3i1p n GLU 59 Cb 0.00 0.00 -0.03 0.00 0.27 0.00 0.00 31.44 31.68 3i1p n GLU 59 CO 0.00 0.00 0.00 0.08 -0.41 0.00 0.00 177.13 176.80 3i1p s VAL 60 N -0.48 3.99 -0.29 6.31 1.01 -1.26 -4.83 120.40 124.85 3i1p s VAL 60 Ca 0.00 0.02 -0.28 0.00 0.00 0.00 0.00 61.98 61.72 3i1p s VAL 60 Cb 0.00 -4.83 -0.04 0.00 0.00 0.00 0.00 36.38 31.51 3i1p s VAL 60 CO 0.00 -1.70 2.07 -1.48 0.00 0.00 0.00 175.10 173.99 3i1p s LEU 61 N 4.99 3.45 -0.77 3.92 2.34 -0.78 -4.77 118.68 127.06 3i1p s LEU 61 Ca 0.30 1.57 -0.22 0.00 0.06 0.00 0.00 54.13 55.84 3i1p s LEU 61 Cb -0.11 -3.41 0.08 0.00 -0.56 0.00 0.00 46.19 42.19 3i1p s LEU 61 CO 0.12 -1.96 1.08 0.42 -1.06 0.00 0.00 176.35 174.95 3i1p s THR 62 N 8.12 4.34 -0.57 5.48 -4.23 -1.00 -1.12 115.64 126.67 3i1p s THR 62 Ca 0.92 -0.66 -0.18 0.00 -1.18 0.00 0.00 61.69 60.59 3i1p s THR 62 Cb -0.27 -4.77 0.11 0.00 1.34 0.00 0.00 72.50 68.91 3i1p s THR 62 CO 0.33 -1.55 0.63 -0.63 -0.54 0.00 0.00 174.62 172.86 3i1p s ILE 63 N 3.93 4.96 0.20 2.99 1.09 -1.26 -3.22 121.20 129.88 3i1p s ILE 63 Ca 0.28 -1.14 -0.31 0.00 -1.10 0.00 0.00 60.65 58.38 3i1p s ILE 63 Cb -0.11 -4.42 -0.10 0.00 -1.06 0.00 0.00 42.46 36.76 3i1p s ILE 63 CO 0.03 -1.02 1.51 -0.69 -0.10 0.00 0.00 174.94 174.68 3i1p s VAL 64 N 2.30 2.65 -0.07 2.92 1.01 0.11 -4.54 120.40 124.78 3i1p s VAL 64 Ca 0.09 0.50 -0.02 0.00 0.00 0.00 0.00 61.98 62.54 3i1p s VAL 64 Cb -0.26 -3.32 0.03 0.00 0.00 0.00 0.00 36.38 32.83 3i1p s VAL 64 CO 0.05 0.06 0.05 0.54 0.00 0.00 0.00 175.10 175.80 3i1p s VAL 65 N 0.63 0.04 -1.18 2.92 0.11 -1.07 -1.66 120.40 120.20 3i1p s VAL 65 Ca 0.65 0.24 -0.01 0.00 -2.93 0.00 0.00 61.98 59.94 3i1p s VAL 65 Cb -0.43 -0.33 -0.01 0.00 -1.53 0.00 0.00 36.38 34.09 3i1p s VAL 65 CO 0.37 0.13 0.98 0.47 -3.33 0.00 0.00 175.10 173.72 3i1p n ASP 66 N 5.25 -2.55 -0.26 3.54 8.00 -1.25 -3.52 116.55 125.76 3i1p n ASP 66 Ca -0.05 -0.63 -0.03 0.00 0.71 0.00 0.00 54.79 54.79 3i1p n ASP 66 Cb 0.50 -5.11 -0.01 0.00 -0.02 0.00 0.00 41.12 36.48 3i1p n ASP 66 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 3i1p n GLY 67 N -1.14 0.60 3.61 0.44 0.00 -1.26 -5.02 105.19 102.42 3i1p n GLY 67 Ca -0.26 -0.91 -0.10 0.00 0.00 0.00 0.00 46.02 44.74 3i1p n GLY 67 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 3i1p s LYS 68 N -2.44 1.73 0.11 1.61 -2.85 -1.23 -5.17 119.74 111.50 3i1p s LYS 68 Ca 0.00 -1.37 0.04 0.00 -1.00 0.00 0.00 55.97 53.64 3i1p s LYS 68 Cb 0.00 0.49 -0.04 0.00 -2.06 0.00 0.00 37.83 36.22 3i1p s LYS 68 CO 0.00 -0.74 0.07 -2.00 0.10 0.00 0.00 175.35 172.78 3i1p s GLU 69 N -3.58 2.76 0.00 1.78 -6.30 -1.26 -2.58 118.70 109.51 3i1p s GLU 69 Ca 0.23 -0.82 0.00 0.00 -2.50 0.00 0.00 54.97 51.88 3i1p s GLU 69 Cb -0.01 -2.62 0.00 0.00 0.00 0.00 0.00 34.13 31.49 3i1p s GLU 69 CO 0.12 0.53 0.00 0.44 0.02 0.00 0.00 175.26 176.36 3i1p n ILE 70 N 0.20 0.00 -3.04 -3.70 -0.00 -1.26 -5.00 119.36 106.56 3i1p n ILE 70 Ca -0.09 0.00 -0.03 0.00 -0.00 0.00 0.00 62.75 62.63 3i1p n ILE 70 Cb 0.53 -0.08 0.00 0.00 -0.00 0.00 0.00 39.64 40.09 3i1p n ILE 70 CO 0.00 0.00 0.00 0.29 -0.00 0.00 0.00 176.55 176.84 3i1p n LYS 71 N -0.86 -1.59 -2.37 6.28 5.02 -1.26 -4.86 118.16 118.52 3i1p n LYS 71 Ca 0.00 1.62 -0.29 0.00 -2.02 0.00 0.00 58.31 57.62 3i1p n LYS 71 Cb 0.10 -5.58 -0.00 0.00 -0.02 0.00 0.00 35.03 29.53 3i1p n LYS 71 CO 0.00 0.00 0.00 0.14 -0.52 0.00 0.00 177.40 177.02 3i1p s VAL 72 N -2.89 4.82 0.02 -0.18 -7.23 -0.27 -4.47 120.40 110.20 3i1p s VAL 72 Ca 0.06 0.51 0.07 0.00 -1.81 0.00 0.00 61.98 60.81 3i1p s VAL 72 Cb -0.02 -3.85 -0.02 0.00 0.56 0.00 0.00 36.38 33.05 3i1p s VAL 72 CO 0.76 -0.93 -0.21 -0.75 -0.31 0.00 0.00 175.10 173.66 3i1p s LYS 73 N -4.81 1.56 -0.11 4.82 2.36 -1.22 -1.86 119.74 120.49 3i1p s LYS 73 Ca 0.51 -0.88 -0.29 0.00 -2.55 0.00 0.00 55.97 52.76 3i1p s LYS 73 Cb -0.11 -1.61 -0.05 0.00 -1.05 0.00 0.00 37.83 35.02 3i1p s LYS 73 CO 0.47 0.42 1.76 0.00 1.55 0.00 0.00 175.35 179.55 3i1p s ALA 74 N -0.67 3.42 -0.00 3.13 0.00 -1.26 -2.80 121.76 123.57 3i1p s ALA 74 Ca 0.08 0.85 -0.00 0.00 0.00 0.00 0.00 51.96 52.89 3i1p s ALA 74 Cb -0.09 -3.83 -0.00 0.00 0.00 0.00 0.00 23.12 19.20 3i1p s ALA 74 CO 0.01 -1.74 -0.00 0.94 0.00 0.00 0.00 175.76 174.96 3i1p n GLN 75 N 7.53 0.01 -3.72 0.00 0.00 -1.20 -5.00 117.38 114.99 3i1p n GLN 75 Ca 0.19 0.00 -0.19 0.00 -0.00 0.00 0.00 57.00 57.01 3i1p n GLN 75 Cb 0.43 -0.22 -0.17 0.00 0.00 0.00 0.00 30.24 30.28 3i1p n GLN 75 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.06 176.55 3i1p s ASP 76 N -4.65 0.93 -0.31 1.69 1.11 -1.21 -5.00 116.67 109.24 3i1p s ASP 76 Ca -0.00 0.05 -0.12 0.00 0.18 0.00 0.00 52.55 52.66 3i1p s ASP 76 Cb 0.00 -0.16 -0.03 0.00 1.07 0.00 0.00 42.92 43.80 3i1p s ASP 76 CO 0.01 -0.21 0.21 0.54 1.18 0.00 0.00 175.17 176.89 3i1p s VAL 77 N 1.87 5.26 -0.90 -1.27 0.11 -1.26 -1.10 120.40 123.11 3i1p s VAL 77 Ca 0.01 -0.01 -0.11 0.00 -2.93 0.00 0.00 61.98 58.94 3i1p s VAL 77 Cb -0.12 -3.59 0.23 0.00 -1.53 0.00 0.00 36.38 31.37 3i1p s VAL 77 CO -0.03 0.14 0.84 -1.58 -3.33 0.00 0.00 175.10 171.14 3i1p s GLN 78 N 1.74 3.69 0.00 1.54 0.74 -0.11 -5.02 119.66 122.24 3i1p s GLN 78 Ca 0.07 -2.72 0.00 0.00 0.05 0.00 0.00 55.36 52.76 3i1p s GLN 78 Cb -0.17 -4.40 0.00 0.00 1.10 0.00 0.00 33.01 29.54 3i1p s GLN 78 CO 0.11 -1.27 0.00 2.89 -0.55 0.00 0.00 175.29 176.47 3i1p n ARG 79 N 3.51 2.80 -4.69 1.67 1.85 -1.26 -2.57 116.66 117.96 3i1p n ARG 79 Ca 0.17 0.00 -0.32 0.00 -1.00 0.00 0.00 57.85 56.70 3i1p n ARG 79 Cb 0.44 0.00 -0.12 0.00 -1.05 0.00 0.00 32.46 31.73 3i1p n ARG 79 CO 0.00 0.00 0.00 -1.58 -0.01 0.00 0.00 177.63 176.04 3i1p s HIS 80 N 0.00 2.71 0.39 2.89 5.65 -0.82 -4.16 115.29 121.96 3i1p s HIS 80 Ca 0.00 -0.15 0.15 0.00 0.25 0.00 0.00 55.06 55.30 3i1p s HIS 80 Cb 0.00 -1.57 1.00 0.00 -1.18 0.00 0.00 32.58 30.82 3i1p s HIS 80 CO 0.00 0.26 1.84 -1.35 -0.65 0.00 0.00 174.74 174.85 3i1p h PRO 81 N 4.84 0.49 0.00 2.88 0.11 -1.97 -3.43 132.00 134.92 3i1p h PRO 81 Ca -0.47 -0.03 0.00 0.00 0.11 0.00 0.00 66.00 65.61 3i1p h PRO 81 Cb 1.16 -0.11 0.00 0.00 0.11 0.00 0.00 31.00 32.16 3i1p h PRO 81 CO 0.50 0.32 0.00 2.48 -0.21 0.00 0.00 178.00 181.10 3i1p n TYR 82 N -4.56 -3.19 -1.68 0.65 0.18 -1.26 -5.09 117.16 102.22 3i1p n TYR 82 Ca 0.20 0.84 -0.48 0.00 1.88 0.00 0.00 57.90 60.34 3i1p n TYR 82 Cb 0.65 2.03 -0.05 0.00 -0.38 0.00 0.00 39.34 41.59 3i1p n TYR 82 CO 0.00 0.00 0.00 1.63 -2.08 0.00 0.00 176.86 176.41 3i1p n LYS 83 N -3.22 2.15 -1.56 -3.48 4.76 -1.26 -4.77 118.16 110.78 3i1p n LYS 83 Ca 0.00 0.79 -0.13 0.00 -2.87 0.00 0.00 58.31 56.09 3i1p n LYS 83 Cb 0.00 -2.61 -0.09 0.00 -1.84 0.00 0.00 35.03 30.49 3i1p n LYS 83 CO 0.00 0.00 0.00 -2.30 -1.37 0.00 0.00 177.40 173.73 3i1p n PRO 84 N 5.75 0.40 -3.85 1.97 -0.02 -1.26 -4.64 135.00 133.36 3i1p n PRO 84 Ca 0.21 -1.07 -0.06 0.00 -2.02 0.00 0.00 63.50 60.56 3i1p n PRO 84 Cb 0.29 -3.67 0.02 0.00 -0.02 0.00 0.00 33.50 30.12 3i1p n PRO 84 CO 0.00 0.00 0.00 -1.59 1.98 0.00 0.00 175.50 175.89 3i1p s LYS 85 N 8.74 1.83 0.47 -0.52 -2.85 -1.26 -5.09 119.74 121.06 3i1p s LYS 85 Ca 0.90 -1.19 0.07 0.00 -1.00 0.00 0.00 55.97 54.75 3i1p s LYS 85 Cb -0.13 0.51 0.01 0.00 -2.06 0.00 0.00 37.83 36.16 3i1p s LYS 85 CO 0.12 -0.86 0.43 -0.51 0.10 0.00 0.00 175.35 174.63 3i1p s LEU 86 N -3.25 3.17 0.00 2.77 1.43 -1.26 -1.95 118.68 119.59 3i1p s LEU 86 Ca 0.19 -0.90 0.00 0.00 -1.03 0.00 0.00 54.13 52.39 3i1p s LEU 86 Cb -0.04 -1.76 0.00 0.00 0.03 0.00 0.00 46.19 44.42 3i1p s LEU 86 CO 0.09 -0.85 0.00 0.00 0.23 0.00 0.00 176.35 175.82 3i1p n GLN 87 N -1.68 3.69 0.00 1.70 6.02 -1.06 -4.75 117.38 121.31 3i1p n GLN 87 Ca 0.03 0.00 0.00 0.00 -0.01 0.00 0.00 57.00 57.02 3i1p n GLN 87 Cb 0.62 -0.41 0.00 0.00 1.02 0.00 0.00 30.24 31.47 3i1p n GLN 87 CO 0.00 0.00 0.00 1.58 -1.01 0.00 0.00 177.06 177.63 3i1p n HIS 88 N -0.13 0.00 -3.90 1.08 -0.00 -1.11 -4.16 115.22 107.01 3i1p n HIS 88 Ca 0.00 0.00 -0.11 0.00 -0.00 0.00 0.00 57.72 57.61 3i1p n HIS 88 Cb 0.00 0.00 -0.11 0.00 -0.00 0.00 0.00 29.99 29.88 3i1p n HIS 88 CO 0.00 0.00 0.00 0.96 -0.00 0.00 0.00 176.34 177.30 3i1p s ILE 89 N -1.27 0.07 -0.57 3.57 -4.36 -1.25 -0.93 121.20 116.47 3i1p s ILE 89 Ca 0.00 -0.62 -0.18 0.00 -0.26 0.00 0.00 60.65 59.59 3i1p s ILE 89 Cb 0.00 -0.32 0.10 0.00 1.25 0.00 0.00 42.46 43.49 3i1p s ILE 89 CO 0.00 -0.34 0.66 -1.81 0.24 0.00 0.00 174.94 173.69 3i1p s ASP 90 N -1.12 6.19 0.31 4.36 1.11 -0.26 -2.27 116.67 124.99 3i1p s ASP 90 Ca -0.12 -1.45 -0.17 0.00 0.18 0.00 0.00 52.55 50.99 3i1p s ASP 90 Cb -0.07 -2.28 -0.09 0.00 1.07 0.00 0.00 42.92 41.55 3i1p s ASP 90 CO 0.01 -1.04 0.76 -0.36 1.18 0.00 0.00 175.17 175.71 3i1p s PHE 91 N 2.47 3.44 0.00 4.23 0.40 0.05 -3.28 117.98 125.30 3i1p s PHE 91 Ca 0.10 1.31 0.00 0.00 -0.60 0.00 0.00 56.93 57.75 3i1p s PHE 91 Cb -0.25 -2.60 0.00 0.00 0.51 0.00 0.00 43.02 40.68 3i1p s PHE 91 CO 0.06 0.13 0.00 1.33 0.70 0.00 0.00 175.22 177.44 3i1p n VAL 92 N -0.11 0.00 0.00 -0.44 0.24 -1.12 -1.34 118.33 115.55 3i1p n VAL 92 Ca 0.02 0.00 0.00 0.00 -2.04 0.00 0.00 64.34 62.32 3i1p n VAL 92 Cb 0.53 0.00 0.00 0.00 -1.47 0.00 0.00 33.84 32.90 3i1p n VAL 92 CO 0.00 0.00 0.00 0.54 -2.14 0.00 0.00 176.83 175.23 3i1p n ARG 93 N 0.00 0.00 0.00 7.34 1.74 -1.22 -3.38 116.66 121.15 3i1p n ARG 93 Ca 0.00 0.00 0.03 0.00 -0.77 0.00 0.00 57.85 57.11 3i1p n ARG 93 Cb 0.00 -0.43 0.02 0.00 -1.02 0.00 0.00 32.46 31.03 3i1p n ARG 93 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11