#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1i3i h ASP 3 N 5.12 0.00 -3.47 0.00 3.32 -1.22 -3.43 116.42 116.74 1i3i h ASP 3 Ca -0.49 0.00 -0.28 0.00 0.02 0.00 0.00 57.03 56.28 1i3i h ASP 3 Cb 1.21 0.00 -0.33 0.00 0.22 0.00 0.00 39.33 40.43 1i3i h ASP 3 CO 0.65 0.78 -0.68 -0.31 -1.72 0.00 0.00 179.24 177.97 1i3i s TYR 4 N -3.12 -0.05 -0.22 4.55 2.02 -0.67 -4.96 117.35 114.90 1i3i s TYR 4 Ca 0.00 0.28 0.00 0.00 -0.37 0.00 0.00 57.07 56.99 1i3i s TYR 4 Cb 0.11 -0.19 0.03 0.00 -0.40 0.00 0.00 41.96 41.51 1i3i s TYR 4 CO 0.78 -0.13 -0.13 0.99 -1.57 0.00 0.00 175.55 175.50 1i3i s THR 5 N 1.18 2.41 -0.52 -0.71 2.01 -1.26 -1.03 115.64 117.71 1i3i s THR 5 Ca -0.08 -1.06 -0.04 0.00 0.31 0.00 0.00 61.69 60.82 1i3i s THR 5 Cb -0.12 -2.16 0.14 0.00 0.01 0.00 0.00 72.50 70.36 1i3i s THR 5 CO -0.04 0.33 0.34 0.00 -0.69 0.00 0.00 174.62 174.55 1i3i n GLY 7 N 4.13 1.88 0.08 0.00 0.00 -1.26 -0.69 105.19 109.34 1i3i n GLY 7 Ca 0.02 0.14 0.09 0.00 0.00 0.00 0.00 46.02 46.27 1i3i n GLY 7 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 1i3i n SER 8 N 10.87 1.11 -4.73 1.61 7.64 -1.26 -4.96 113.62 123.90 1i3i n SER 8 Ca 0.00 -1.06 -0.41 0.00 1.01 0.00 0.00 58.87 58.41 1i3i n SER 8 Cb 0.00 0.91 -0.04 0.00 -1.01 0.00 0.00 64.21 64.06 1i3i n SER 8 CO 0.00 0.00 0.00 0.20 -3.01 0.00 0.00 175.04 172.23 1i3i s ASN 9 N -2.77 7.44 -0.22 6.43 0.01 0.14 -5.05 114.94 120.92 1i3i s ASN 9 Ca 0.09 1.72 -0.05 0.00 -0.71 0.00 0.00 52.86 53.92 1i3i s ASN 9 Cb 0.15 -2.56 -0.02 0.00 0.41 0.00 0.00 41.25 39.23 1i3i s ASN 9 CO 0.76 -0.05 -0.01 0.00 -1.51 0.00 0.00 177.10 176.28 1i3i s TYR 11 N 1.31 1.80 0.40 0.00 2.02 -0.20 -5.03 117.35 117.65 1i3i s TYR 11 Ca 0.04 -0.37 0.08 0.00 -0.37 0.00 0.00 57.07 56.45 1i3i s TYR 11 Cb -0.14 -1.09 -0.00 0.00 -0.40 0.00 0.00 41.96 40.32 1i3i s TYR 11 CO -0.00 0.07 0.48 -1.54 -1.57 0.00 0.00 175.55 172.98 1i3i s SER 12 N -1.03 5.52 0.28 2.29 1.04 -1.26 -0.63 113.70 119.91 1i3i s SER 12 Ca 0.07 -0.47 -0.02 0.00 0.48 0.00 0.00 55.95 56.01 1i3i s SER 12 Cb -0.09 -0.77 0.42 0.00 0.10 0.00 0.00 66.02 65.69 1i3i s SER 12 CO 0.01 -0.64 1.92 0.28 0.98 0.00 0.00 173.24 175.79 1i3i h SER 13 N 0.84 1.01 -0.32 7.02 0.02 -1.98 -1.36 113.55 118.77 1i3i h SER 13 Ca -0.42 -0.01 -0.04 0.00 -0.84 0.00 0.00 61.79 60.48 1i3i h SER 13 Cb 1.27 -0.23 -0.02 0.00 0.14 0.00 0.00 62.40 63.56 1i3i h SER 13 CO 0.51 0.68 0.08 0.77 -1.14 0.00 0.00 176.83 177.73 1i3i h SER 14 N 1.16 0.56 -0.43 3.07 4.64 -1.99 -0.64 113.55 119.93 1i3i h SER 14 Ca 0.38 -0.09 -0.01 0.00 -0.47 0.00 0.00 61.79 61.60 1i3i h SER 14 Cb 0.06 -0.15 -0.02 0.00 -0.31 0.00 0.00 62.40 61.98 1i3i h SER 14 CO -0.13 0.58 0.21 0.44 -0.87 0.00 0.00 176.83 177.07 1i3i h ASP 15 N 0.59 0.55 -0.38 4.97 3.32 -1.64 -1.77 116.42 122.06 1i3i h ASP 15 Ca 0.13 -0.12 -0.07 0.00 0.02 0.00 0.00 57.03 56.99 1i3i h ASP 15 Cb 0.26 -0.14 -0.01 0.00 0.22 0.00 0.00 39.33 39.65 1i3i h ASP 15 CO 0.00 0.52 -0.05 0.58 -1.72 0.00 0.00 179.24 178.57 1i3i h VAL 16 N 0.55 1.27 -0.73 -1.35 2.07 -1.08 -2.46 116.25 114.52 1i3i h VAL 16 Ca 0.15 -1.09 0.00 0.00 0.82 0.00 0.00 66.70 66.58 1i3i h VAL 16 Cb 0.11 1.21 -0.04 0.00 -1.52 0.00 0.00 31.29 31.05 1i3i h VAL 16 CO -0.02 0.36 0.47 0.28 0.02 0.00 0.00 177.57 178.68 1i3i h SER 17 N 0.52 0.85 -0.10 0.57 0.02 -0.98 0.11 113.55 114.55 1i3i h SER 17 Ca 0.10 -0.04 -0.01 0.00 -0.84 0.00 0.00 61.79 61.00 1i3i h SER 17 Cb 0.54 -0.21 -0.00 0.00 0.14 0.00 0.00 62.40 62.86 1i3i h SER 17 CO 0.03 0.64 0.03 0.74 -1.14 0.00 0.00 176.83 177.12 1i3i h THR 18 N 0.99 1.19 -0.31 -2.27 2.02 -1.29 -1.33 112.91 111.91 1i3i h THR 18 Ca 0.26 -0.58 -0.00 0.00 0.77 0.00 0.00 66.41 66.87 1i3i h THR 18 Cb -0.08 1.39 -0.02 0.00 -1.74 0.00 0.00 68.15 67.71 1i3i h THR 18 CO -0.05 0.17 0.19 0.00 0.37 0.00 0.00 175.52 176.19 1i3i h ALA 19 N 0.82 0.40 -0.77 6.16 0.00 -1.21 -2.56 119.26 122.10 1i3i h ALA 19 Ca 0.03 -0.04 0.01 0.00 0.00 0.00 0.00 54.91 54.91 1i3i h ALA 19 Cb 0.24 -0.13 -0.04 0.00 0.00 0.00 0.00 17.79 17.86 1i3i h ALA 19 CO -0.00 -0.11 0.51 0.37 0.00 0.00 0.00 179.25 180.02 1i3i h GLN 20 N 0.41 1.00 -0.90 0.00 4.15 -0.71 -1.50 115.11 117.56 1i3i h GLN 20 Ca 0.11 -0.06 -0.02 0.00 0.77 0.00 0.00 58.65 59.45 1i3i h GLN 20 Cb -0.00 -0.23 -0.04 0.00 0.21 0.00 0.00 27.48 27.42 1i3i h GLN 20 CO -0.02 0.66 0.49 0.00 -1.93 0.00 0.00 178.83 178.03 1i3i h ALA 21 N 1.29 1.16 -0.07 3.38 0.00 -1.02 0.02 119.26 124.01 1i3i h ALA 21 Ca 0.29 -0.14 -0.01 0.00 0.00 0.00 0.00 54.91 55.05 1i3i h ALA 21 Cb -0.10 -0.36 -0.00 0.00 0.00 0.00 0.00 17.79 17.33 1i3i h ALA 21 CO -0.07 0.67 0.01 0.00 0.00 0.00 0.00 179.25 179.86 1i3i h ALA 22 N 1.27 0.09 -0.74 0.00 0.00 -1.01 -2.21 119.26 116.66 1i3i h ALA 22 Ca 0.32 -0.15 -0.03 0.00 0.00 0.00 0.00 54.91 55.05 1i3i h ALA 22 Cb 0.04 -0.03 -0.03 0.00 0.00 0.00 0.00 17.79 17.77 1i3i h ALA 22 CO -0.05 -0.26 0.35 0.78 0.00 0.00 0.00 179.25 180.07 1i3i h GLY 23 N -0.13 1.15 1.03 0.00 0.00 -1.05 -2.70 103.07 101.37 1i3i h GLY 23 Ca 0.02 -0.58 -0.08 0.00 0.00 0.00 0.00 47.33 46.69 1i3i h GLY 23 CO 0.00 0.55 0.04 -1.82 0.00 0.00 0.00 176.54 175.31 1i3i h TYR 24 N 1.04 1.02 -0.61 5.60 3.20 -0.97 -1.40 116.97 124.85 1i3i h TYR 24 Ca 0.25 -0.16 0.02 0.00 3.14 0.00 0.00 58.73 61.98 1i3i h TYR 24 Cb 0.13 -0.27 -0.03 0.00 1.54 0.00 0.00 36.73 38.10 1i3i h TYR 24 CO 0.01 0.92 0.39 -0.22 -1.64 0.00 0.00 178.16 177.62 1i3i h LYS 25 N 0.83 0.76 -0.60 1.82 1.63 -1.27 0.43 116.57 120.17 1i3i h LYS 25 Ca 0.16 -0.05 -0.06 0.00 -0.85 0.00 0.00 60.65 59.85 1i3i h LYS 25 Cb 0.49 -0.17 -0.03 0.00 -0.60 0.00 0.00 32.23 31.92 1i3i h LYS 25 CO 0.02 0.50 0.11 -0.07 -3.45 0.00 0.00 179.45 176.56 1i3i h LEU 26 N 0.78 0.90 -0.39 5.20 3.38 -1.30 -1.07 115.31 122.81 1i3i h LEU 26 Ca 0.23 -0.19 -0.01 0.00 0.09 0.00 0.00 57.88 58.00 1i3i h LEU 26 Cb -0.04 -0.24 -0.02 0.00 0.09 0.00 0.00 40.66 40.46 1i3i h LEU 26 CO -0.07 0.89 0.20 -0.74 0.09 0.00 0.00 178.44 178.81 1i3i h HIS 27 N 0.90 0.55 -0.38 1.13 2.76 -0.58 -0.62 115.15 118.91 1i3i h HIS 27 Ca 0.19 -0.02 -0.05 0.00 -2.20 0.00 0.00 60.37 58.29 1i3i h HIS 27 Cb 0.37 -0.17 -0.02 0.00 1.55 0.00 0.00 27.41 29.14 1i3i h HIS 27 CO 0.02 0.44 0.03 0.93 -1.30 0.00 0.00 177.93 178.05 1i3i h GLU 28 N 0.49 0.59 0.00 5.26 3.07 -0.57 -2.47 114.58 120.95 1i3i h GLU 28 Ca 0.14 -0.12 0.00 0.00 -0.50 0.00 0.00 59.36 58.87 1i3i h GLU 28 Cb 0.09 -0.09 0.00 0.00 -0.84 0.00 0.00 28.75 27.91 1i3i h GLU 28 CO -0.02 0.59 -0.19 -0.25 -1.40 0.00 0.00 179.01 177.74 1i3i n ASP 29 N -4.28 0.21 -1.08 1.42 8.00 -0.44 -4.94 116.55 115.45 1i3i n ASP 29 Ca 0.02 0.22 -0.08 0.00 0.71 0.00 0.00 54.79 55.66 1i3i n ASP 29 Cb 0.24 -0.22 0.00 0.00 -0.02 0.00 0.00 41.12 41.12 1i3i n ASP 29 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 1i3i n GLY 30 N 1.49 0.09 3.58 0.44 0.00 -0.33 -5.04 105.19 105.42 1i3i n GLY 30 Ca 0.06 -0.50 -0.25 0.00 0.00 0.00 0.00 46.02 45.33 1i3i n GLY 30 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1i3i s GLU 31 N -4.61 2.08 0.07 1.61 2.02 -0.67 -5.05 118.70 114.15 1i3i s GLU 31 Ca 0.04 -1.36 0.01 0.00 0.02 0.00 0.00 54.97 53.68 1i3i s GLU 31 Cb -0.02 -2.12 -0.04 0.00 0.10 0.00 0.00 34.13 32.06 1i3i s GLU 31 CO 0.05 0.40 -0.06 0.95 0.02 0.00 0.00 175.26 176.63 1i3i s THR 32 N -1.95 0.49 0.04 3.63 -4.23 -1.26 -4.45 115.64 107.91 1i3i s THR 32 Ca 0.27 -1.68 0.02 0.00 -1.18 0.00 0.00 61.69 59.13 1i3i s THR 32 Cb -0.08 -1.35 -0.02 0.00 1.34 0.00 0.00 72.50 72.39 1i3i s THR 32 CO 0.16 -0.80 -0.08 0.68 -0.54 0.00 0.00 174.62 174.05 1i3i s VAL 33 N -3.16 0.55 0.00 2.29 -7.23 0.29 -4.89 120.40 108.24 1i3i s VAL 33 Ca 0.05 -1.11 0.00 0.00 -1.81 0.00 0.00 61.98 59.11 1i3i s VAL 33 Cb 0.02 -0.64 0.00 0.00 0.56 0.00 0.00 36.38 36.32 1i3i s VAL 33 CO -0.05 -0.40 0.00 0.61 -0.31 0.00 0.00 175.10 174.95 1i3i n GLY 34 N 1.42 -0.71 0.24 2.32 0.00 -1.26 -1.31 105.19 105.88 1i3i n GLY 34 Ca -0.22 -1.66 0.12 0.00 0.00 0.00 0.00 46.02 44.25 1i3i n GLY 34 CO 0.00 0.00 0.00 1.76 0.00 0.00 0.00 173.32 175.08 1i3i h SER 35 N 0.00 0.00 -0.45 1.61 0.02 -1.99 -2.52 113.55 110.23 1i3i h SER 35 Ca 0.00 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 60.95 1i3i h SER 35 Cb 0.00 0.00 0.00 0.00 0.14 0.00 0.00 62.40 62.54 1i3i h SER 35 CO 0.00 0.17 0.00 0.59 -1.14 0.00 0.00 176.83 176.45 1i3i n ASN 36 N -3.46 2.89 -3.45 3.07 3.02 -1.26 -4.99 115.26 111.07 1i3i n ASN 36 Ca -0.01 -1.95 -0.19 0.00 -0.03 0.00 0.00 54.58 52.41 1i3i n ASN 36 Cb 0.35 -0.29 0.03 0.00 -0.61 0.00 0.00 39.78 39.26 1i3i n ASN 36 CO 0.00 0.00 0.00 -1.20 -2.62 0.00 0.00 177.26 173.44 1i3i n SER 37 N 1.09 -6.17 -4.83 6.41 7.64 -0.95 -4.86 113.62 111.95 1i3i n SER 37 Ca 0.18 -0.71 -0.36 0.00 1.01 0.00 0.00 58.87 58.99 1i3i n SER 37 Cb 0.48 -4.00 -0.06 0.00 -1.01 0.00 0.00 64.21 59.63 1i3i n SER 37 CO 0.00 0.00 0.00 -0.31 -3.01 0.00 0.00 175.04 171.72 1i3i s TYR 38 N -3.26 3.66 0.41 1.43 2.02 -0.43 -3.66 117.35 117.52 1i3i s TYR 38 Ca 0.29 1.19 -0.16 0.00 -0.37 0.00 0.00 57.07 58.02 1i3i s TYR 38 Cb -0.08 -2.46 -0.09 0.00 -0.40 0.00 0.00 41.96 38.94 1i3i s TYR 38 CO 0.81 0.45 0.85 -1.25 -1.57 0.00 0.00 175.55 174.84 1i3i s PRO 39 N -1.76 4.00 0.21 -1.71 0.04 -1.26 -0.55 135.00 133.97 1i3i s PRO 39 Ca 0.37 0.80 0.00 0.00 0.04 0.00 0.00 61.00 62.21 1i3i s PRO 39 Cb -0.16 -2.30 -0.05 0.00 0.04 0.00 0.00 34.50 32.03 1i3i s PRO 39 CO 0.20 -0.03 0.09 -3.38 0.04 0.00 0.00 177.00 173.92 1i3i s HIS 40 N -2.26 1.28 0.30 0.56 -3.43 -1.14 -4.94 115.29 105.66 1i3i s HIS 40 Ca 0.56 -1.23 -0.30 0.00 -0.80 0.00 0.00 55.06 53.30 1i3i s HIS 40 Cb -0.10 -0.70 -0.12 0.00 -1.43 0.00 0.00 32.58 30.23 1i3i s HIS 40 CO 0.22 -0.44 1.59 1.17 -2.00 0.00 0.00 174.74 175.29 1i3i n LYS 41 N -0.32 2.71 -3.74 -0.38 3.00 -1.26 -1.17 118.16 116.99 1i3i n LYS 41 Ca -0.01 0.96 -0.38 0.00 -0.00 0.00 0.00 58.31 58.88 1i3i n LYS 41 Cb 0.65 -2.74 -0.12 0.00 0.00 0.00 0.00 35.03 32.82 1i3i n LYS 41 CO 0.00 0.00 0.00 -0.47 0.00 0.00 0.00 177.40 176.93 1i3i s TYR 42 N -0.08 3.25 -0.76 5.64 5.04 0.46 -4.71 117.35 126.20 1i3i s TYR 42 Ca 0.63 -1.38 0.24 0.00 -2.44 0.00 0.00 57.07 54.12 1i3i s TYR 42 Cb -0.49 -2.28 0.91 0.00 0.35 0.00 0.00 41.96 40.45 1i3i s TYR 42 CO 0.49 -0.72 1.73 0.09 -1.34 0.00 0.00 175.55 175.81 1i3i n ASN 43 N 4.82 0.46 -3.45 4.32 4.13 -1.26 -4.21 115.26 120.08 1i3i n ASN 43 Ca -0.12 0.58 -0.18 0.00 1.68 0.00 0.00 54.58 56.53 1i3i n ASN 43 Cb 0.45 -0.69 0.09 0.00 -1.54 0.00 0.00 39.78 38.09 1i3i n ASN 43 CO 0.00 0.00 0.00 -3.20 0.28 0.00 0.00 177.26 174.34 1i3i n ASN 44 N -1.97 -2.30 0.10 6.41 5.15 -1.26 -4.88 115.26 116.51 1i3i n ASN 44 Ca 0.04 -0.62 0.07 0.00 -0.60 0.00 0.00 54.58 53.48 1i3i n ASN 44 Cb 0.30 -5.09 0.54 0.00 -0.53 0.00 0.00 39.78 35.00 1i3i n ASN 44 CO 0.00 0.00 0.00 1.88 1.40 0.00 0.00 177.26 180.54 1i3i h TYR 45 N -1.95 0.27 0.00 1.20 0.05 -2.01 -1.75 116.97 112.77 1i3i h TYR 45 Ca -0.59 0.01 -0.03 0.00 0.05 0.00 0.00 58.73 58.17 1i3i h TYR 45 Cb 1.34 -0.09 -0.00 0.00 1.01 0.00 0.00 36.73 38.99 1i3i h TYR 45 CO 0.44 0.16 -0.14 0.93 -1.05 0.00 0.00 178.16 178.51 1i3i h GLU 46 N 0.28 0.00 -1.56 4.88 3.07 -1.95 -3.47 114.58 115.84 1i3i h GLU 46 Ca 0.11 0.00 -0.07 0.00 -0.50 0.00 0.00 59.36 58.90 1i3i h GLU 46 Cb 0.08 0.00 0.02 0.00 -0.84 0.00 0.00 28.75 28.01 1i3i h GLU 46 CO -0.02 0.14 -0.11 0.41 -1.40 0.00 0.00 179.01 178.03 1i3i n GLY 47 N -0.95 0.63 3.77 -3.84 0.00 -0.66 -5.01 105.19 99.13 1i3i n GLY 47 Ca -0.02 -0.57 -0.41 0.00 0.00 0.00 0.00 46.02 45.03 1i3i n GLY 47 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 1i3i s PHE 48 N -2.89 3.17 -1.24 1.61 0.08 -1.26 -4.93 117.98 112.52 1i3i s PHE 48 Ca 0.08 1.48 -0.15 0.00 0.12 0.00 0.00 56.93 58.46 1i3i s PHE 48 Cb -0.03 -3.59 0.14 0.00 -0.57 0.00 0.00 43.02 38.96 1i3i s PHE 48 CO 0.10 -1.56 1.54 -0.40 -0.10 0.00 0.00 175.22 174.79 1i3i n ASP 49 N 0.91 5.13 -4.77 1.36 3.85 -1.26 -4.99 116.55 116.78 1i3i n ASP 49 Ca -0.00 -2.96 -0.38 0.00 -0.71 0.00 0.00 54.79 50.74 1i3i n ASP 49 Cb 0.42 -1.63 -0.05 0.00 -1.35 0.00 0.00 41.12 38.52 1i3i n ASP 49 CO 0.00 0.00 0.00 -0.36 -1.01 0.00 0.00 177.20 175.83 1i3i s PHE 50 N 2.42 3.47 -0.43 2.11 0.08 -1.26 -4.97 117.98 119.40 1i3i s PHE 50 Ca 0.46 1.70 0.23 0.00 0.12 0.00 0.00 56.93 59.45 1i3i s PHE 50 Cb -0.01 -3.11 0.31 0.00 -0.57 0.00 0.00 43.02 39.65 1i3i s PHE 50 CO 0.03 -0.37 1.51 0.66 -0.10 0.00 0.00 175.22 176.95 1i3i h SER 51 N 3.04 0.00 -2.35 1.36 4.64 -1.94 -3.46 113.55 114.85 1i3i h SER 51 Ca -0.47 -0.01 -0.50 0.00 -0.47 0.00 0.00 61.79 60.34 1i3i h SER 51 Cb 1.21 0.00 -0.02 0.00 -0.31 0.00 0.00 62.40 63.28 1i3i h SER 51 CO 0.64 0.00 -0.45 0.68 -0.87 0.00 0.00 176.83 176.83 1i3i s VAL 52 N -3.23 5.23 0.55 0.95 -7.23 -1.26 -5.11 120.40 110.31 1i3i s VAL 52 Ca 0.06 -0.89 -0.15 0.00 -1.81 0.00 0.00 61.98 59.19 1i3i s VAL 52 Cb 0.07 -3.78 -0.06 0.00 0.56 0.00 0.00 36.38 33.16 1i3i s VAL 52 CO 0.69 -0.23 1.00 -0.94 -0.31 0.00 0.00 175.10 175.31 1i3i s SER 53 N -3.66 6.46 0.78 4.85 1.04 -1.26 -5.04 113.70 116.87 1i3i s SER 53 Ca 0.34 1.52 -0.11 0.00 0.48 0.00 0.00 55.95 58.18 1i3i s SER 53 Cb -0.10 -2.50 0.06 0.00 0.10 0.00 0.00 66.02 63.58 1i3i s SER 53 CO 0.28 -0.70 1.08 -0.55 0.98 0.00 0.00 173.24 174.34 1i3i s SER 54 N -3.47 4.60 0.57 7.02 0.15 -1.26 -4.70 113.70 116.62 1i3i s SER 54 Ca 0.58 1.53 -0.17 0.00 0.70 0.00 0.00 55.95 58.59 1i3i s SER 54 Cb -0.10 -2.30 -0.04 0.00 -1.71 0.00 0.00 66.02 61.87 1i3i s SER 54 CO 0.40 -1.93 1.07 -2.84 1.20 0.00 0.00 173.24 171.13 1i3i s PRO 55 N -5.04 3.36 0.11 5.44 0.02 -1.26 -4.88 135.00 132.76 1i3i s PRO 55 Ca 0.60 1.30 0.07 0.00 0.02 0.00 0.00 61.00 63.00 1i3i s PRO 55 Cb -0.15 -2.03 -0.04 0.00 0.02 0.00 0.00 34.50 32.29 1i3i s PRO 55 CO 0.55 -0.79 -0.08 0.71 -0.33 0.00 0.00 177.00 177.06 1i3i s TYR 56 N -2.27 2.78 -0.01 6.54 2.02 -1.26 -3.29 117.35 121.86 1i3i s TYR 56 Ca 0.66 -0.14 0.02 0.00 -0.37 0.00 0.00 57.07 57.24 1i3i s TYR 56 Cb -0.17 -1.43 -0.00 0.00 -0.40 0.00 0.00 41.96 39.95 1i3i s TYR 56 CO 0.33 0.45 -0.07 0.71 -1.57 0.00 0.00 175.55 175.40 1i3i s TYR 57 N -1.30 0.62 -0.05 2.71 2.02 0.72 -0.40 117.35 121.67 1i3i s TYR 57 Ca 0.23 -0.12 -0.01 0.00 -0.37 0.00 0.00 57.07 56.80 1i3i s TYR 57 Cb -0.11 -0.41 -0.04 0.00 -0.40 0.00 0.00 41.96 41.01 1i3i s TYR 57 CO 0.15 -0.02 0.04 -1.83 -1.57 0.00 0.00 175.55 172.32 1i3i s GLU 58 N -0.13 3.01 -0.06 -0.62 -1.05 -0.32 -1.31 118.70 118.22 1i3i s GLU 58 Ca 0.02 -0.44 -0.04 0.00 -0.15 0.00 0.00 54.97 54.37 1i3i s GLU 58 Cb -0.03 -2.83 0.03 0.00 -0.44 0.00 0.00 34.13 30.86 1i3i s GLU 58 CO -0.00 0.68 0.15 -0.46 0.95 0.00 0.00 175.26 176.57 1i3i s TRP 59 N -1.02 -0.16 0.43 4.83 -0.11 -0.48 -2.88 118.94 119.54 1i3i s TRP 59 Ca 0.17 0.45 -0.25 0.00 1.22 0.00 0.00 56.10 57.69 1i3i s TRP 59 Cb -0.12 -0.03 -0.08 0.00 -1.50 0.00 0.00 33.47 31.74 1i3i s TRP 59 CO 0.07 -0.13 1.29 -2.14 -4.62 0.00 0.00 176.95 171.42 1i3i s PRO 60 N 0.77 3.86 -0.09 5.86 0.02 -1.26 0.04 135.00 144.20 1i3i s PRO 60 Ca -0.06 2.12 0.05 0.00 0.02 0.00 0.00 61.00 63.12 1i3i s PRO 60 Cb -0.08 -2.66 -0.00 0.00 0.02 0.00 0.00 34.50 31.78 1i3i s PRO 60 CO -0.04 -0.57 -0.24 -1.50 -0.33 0.00 0.00 177.00 174.32 1i3i s ILE 61 N -1.30 2.07 -0.08 2.83 2.07 -1.01 -4.59 121.20 121.19 1i3i s ILE 61 Ca 0.59 -1.03 -0.03 0.00 -1.41 0.00 0.00 60.65 58.77 1i3i s ILE 61 Cb -0.37 -1.78 -0.04 0.00 0.13 0.00 0.00 42.46 40.41 1i3i s ILE 61 CO 0.47 0.56 0.06 -0.76 -1.91 0.00 0.00 174.94 173.36 1i3i s LEU 62 N 0.19 3.90 0.43 8.50 1.43 -1.26 -4.47 118.68 127.40 1i3i s LEU 62 Ca -0.14 0.25 0.30 0.00 -1.03 0.00 0.00 54.13 53.51 1i3i s LEU 62 Cb -0.17 -1.98 1.31 0.00 0.03 0.00 0.00 46.19 45.39 1i3i s LEU 62 CO 0.07 0.37 1.89 0.77 0.23 0.00 0.00 176.35 179.69 1i3i h SER 63 N 4.92 0.00 1.24 2.29 4.64 -1.96 -1.95 113.55 122.74 1i3i h SER 63 Ca -0.52 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 60.80 1i3i h SER 63 Cb 1.20 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.29 1i3i h SER 63 CO 0.57 0.00 0.00 0.77 -0.87 0.00 0.00 176.83 177.30 1i3i h SER 64 N 0.00 0.00 0.00 4.97 4.64 -2.00 -3.47 113.55 117.70 1i3i h SER 64 Ca 0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 1i3i h SER 64 Cb 0.36 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.45 1i3i h SER 64 CO 0.00 0.00 0.00 0.61 -0.87 0.00 0.00 176.83 176.57 1i3i n GLY 65 N 0.52 2.04 3.87 -0.77 0.00 -0.73 -5.04 105.19 105.08 1i3i n GLY 65 Ca 0.03 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.74 1i3i n GLY 65 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 1i3i s ASP 66 N -2.11 6.40 0.23 1.61 1.01 -1.26 -5.00 116.67 117.55 1i3i s ASP 66 Ca 0.00 1.31 -0.30 0.00 0.71 0.00 0.00 52.55 54.27 1i3i s ASP 66 Cb 0.00 -2.41 -0.09 0.00 1.01 0.00 0.00 42.92 41.44 1i3i s ASP 66 CO 0.00 -0.64 0.96 -0.69 0.21 0.00 0.00 175.17 175.01 1i3i s VAL 67 N -2.78 4.05 0.19 -1.27 1.01 -1.26 -4.35 120.40 115.98 1i3i s VAL 67 Ca 0.54 2.02 -0.32 0.00 0.00 0.00 0.00 61.98 64.22 1i3i s VAL 67 Cb -0.10 -4.28 -0.11 0.00 0.00 0.00 0.00 36.38 31.88 1i3i s VAL 67 CO 0.42 0.46 1.73 -0.47 0.00 0.00 0.00 175.10 177.24 1i3i s TYR 68 N -1.05 2.77 -0.01 5.22 5.04 -1.26 -4.88 117.35 123.18 1i3i s TYR 68 Ca 0.42 0.30 0.02 0.00 -2.44 0.00 0.00 57.07 55.37 1i3i s TYR 68 Cb -0.26 -4.13 0.03 0.00 0.35 0.00 0.00 41.96 37.95 1i3i s TYR 68 CO 0.33 -4.35 0.91 -1.13 -1.34 0.00 0.00 175.55 169.97 1i3i n SER 69 N 4.33 0.34 0.00 4.32 3.41 -1.26 -5.05 113.62 119.70 1i3i n SER 69 Ca 0.16 -1.92 0.00 0.00 -0.26 0.00 0.00 58.87 56.85 1i3i n SER 69 Cb 0.36 -0.18 0.00 0.00 -0.26 0.00 0.00 64.21 64.13 1i3i n SER 69 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1i3i n GLY 70 N -0.18 1.92 6.19 5.00 0.00 -1.26 -4.80 105.19 112.06 1i3i n GLY 70 Ca 0.02 -2.14 0.00 0.00 0.00 0.00 0.00 46.02 43.90 1i3i n GLY 70 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1i3i n GLY 71 N -1.22 -1.81 3.70 -0.02 0.00 -1.26 -4.82 105.19 99.76 1i3i n GLY 71 Ca 0.00 -1.45 -0.42 0.00 0.00 0.00 0.00 46.02 44.15 1i3i n GLY 71 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1i3i s SER 72 N -4.00 6.53 0.15 1.61 0.15 -1.26 -4.77 113.70 112.12 1i3i s SER 72 Ca 0.00 2.63 0.26 0.00 0.70 0.00 0.00 55.95 59.55 1i3i s SER 72 Cb 0.00 -2.58 0.83 0.00 -1.71 0.00 0.00 66.02 62.56 1i3i s SER 72 CO 0.00 -0.90 1.74 -0.81 1.20 0.00 0.00 173.24 174.47 1i3i n PRO 73 N 4.91 0.21 0.00 5.44 -0.04 -1.26 -5.05 135.00 139.21 1i3i n PRO 73 Ca 0.16 0.15 0.00 0.00 -0.04 0.00 0.00 63.50 63.77 1i3i n PRO 73 Cb 0.39 -1.72 0.00 0.00 -0.04 0.00 0.00 33.50 32.12 1i3i n PRO 73 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 1i3i n GLY 74 N 1.35 -1.34 0.00 0.55 0.00 -1.26 -4.49 105.19 100.01 1i3i n GLY 74 Ca 0.06 -1.28 0.08 0.00 0.00 0.00 0.00 46.02 44.87 1i3i n GLY 74 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1i3i n ALA 75 N 2.04 3.41 -2.67 4.61 0.00 -1.26 -5.00 120.51 121.64 1i3i n ALA 75 Ca 0.00 -0.41 -0.34 0.00 0.00 0.00 0.00 53.44 52.69 1i3i n ALA 75 Cb 0.00 -0.55 -0.05 0.00 0.00 0.00 0.00 19.45 18.85 1i3i n ALA 75 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.50 176.99 1i3i s ASP 76 N -3.02 6.55 -0.00 0.00 1.01 -1.26 -1.18 116.67 118.77 1i3i s ASP 76 Ca 0.01 0.65 -0.03 0.00 0.71 0.00 0.00 52.55 53.90 1i3i s ASP 76 Cb 0.11 -2.12 -0.00 0.00 1.01 0.00 0.00 42.92 41.91 1i3i s ASP 76 CO 0.64 0.16 0.05 -0.13 0.21 0.00 0.00 175.17 176.10 1i3i s ARG 77 N -2.08 0.25 -0.14 8.23 1.81 0.17 -2.41 118.95 124.78 1i3i s ARG 77 Ca 0.34 -0.27 -0.06 0.00 -1.72 0.00 0.00 55.73 54.01 1i3i s ARG 77 Cb -0.13 0.10 -0.04 0.00 -0.45 0.00 0.00 34.95 34.43 1i3i s ARG 77 CO 0.19 -0.05 0.06 -0.08 -0.68 0.00 0.00 175.30 174.75 1i3i s THR 78 N -0.82 4.82 -0.19 0.02 -1.32 0.11 -1.24 115.64 117.00 1i3i s THR 78 Ca -0.09 -0.04 -0.03 0.00 -1.21 0.00 0.00 61.69 60.32 1i3i s THR 78 Cb -0.06 -3.11 -0.01 0.00 -1.51 0.00 0.00 72.50 67.81 1i3i s THR 78 CO 0.00 0.54 -0.06 -0.69 -2.21 0.00 0.00 174.62 172.20 1i3i s VAL 79 N -0.31 3.37 0.27 5.08 1.01 0.06 -1.38 120.40 128.51 1i3i s VAL 79 Ca 0.09 -0.51 0.03 0.00 0.00 0.00 0.00 61.98 61.59 1i3i s VAL 79 Cb -0.12 -2.51 -0.06 0.00 0.00 0.00 0.00 36.38 33.70 1i3i s VAL 79 CO 0.02 0.45 0.03 0.72 0.00 0.00 0.00 175.10 176.32 1i3i s PHE 80 N 1.12 1.72 0.15 5.22 -0.12 -0.43 -0.19 117.98 125.46 1i3i s PHE 80 Ca 0.01 -0.97 0.01 0.00 -0.05 0.00 0.00 56.93 55.94 1i3i s PHE 80 Cb -0.15 -1.05 0.01 0.00 -0.63 0.00 0.00 43.02 41.21 1i3i s PHE 80 CO -0.01 -0.06 0.08 0.27 -0.05 0.00 0.00 175.22 175.46 1i3i n ASN 81 N -0.53 1.75 0.28 1.98 0.23 -0.70 -0.20 115.26 118.07 1i3i n ASN 81 Ca -0.03 -1.57 0.13 0.00 -0.53 0.00 0.00 54.58 52.58 1i3i n ASN 81 Cb 0.65 0.02 0.83 0.00 -2.08 0.00 0.00 39.78 39.21 1i3i n ASN 81 CO 0.00 0.00 0.00 -0.08 -0.93 0.00 0.00 177.26 176.25 1i3i h GLU 82 N 0.00 0.00 -0.36 -3.83 4.57 -1.83 -1.02 114.58 112.11 1i3i h GLU 82 Ca -0.11 0.00 0.00 0.00 -1.18 0.00 0.00 59.36 58.07 1i3i h GLU 82 Cb 0.36 0.00 0.00 0.00 -0.16 0.00 0.00 28.75 28.95 1i3i h GLU 82 CO 0.17 0.00 0.00 0.09 -1.18 0.00 0.00 179.01 178.09 1i3i n ASN 83 N -4.05 2.26 -2.68 1.04 3.02 -1.26 -4.91 115.26 108.67 1i3i n ASN 83 Ca -0.03 -1.91 -0.19 0.00 -0.03 0.00 0.00 54.58 52.42 1i3i n ASN 83 Cb 0.10 -0.23 0.04 0.00 -0.61 0.00 0.00 39.78 39.07 1i3i n ASN 83 CO 0.00 0.00 0.00 -3.20 -2.62 0.00 0.00 177.26 171.44 1i3i n ASN 84 N 0.72 -5.37 -4.77 6.41 4.05 -0.39 -5.00 115.26 110.91 1i3i n ASN 84 Ca 0.16 -0.31 -0.36 0.00 0.45 0.00 0.00 54.58 54.52 1i3i n ASN 84 Cb 0.38 -4.11 -0.08 0.00 1.23 0.00 0.00 39.78 37.20 1i3i n ASN 84 CO 0.00 0.00 0.00 -1.10 -3.05 0.00 0.00 177.26 173.11 1i3i s GLN 85 N -5.71 3.77 -0.03 1.20 -0.21 -1.26 -4.89 119.66 112.54 1i3i s GLN 85 Ca 0.34 -0.22 -0.30 0.00 0.02 0.00 0.00 55.36 55.20 1i3i s GLN 85 Cb -0.15 -3.25 -0.05 0.00 1.00 0.00 0.00 33.01 30.57 1i3i s GLN 85 CO 0.42 0.51 1.34 -1.17 -2.12 0.00 0.00 175.29 174.27 1i3i s LEU 86 N -0.27 4.30 -0.13 2.90 2.96 -1.26 -1.73 118.68 125.44 1i3i s LEU 86 Ca 0.10 2.00 -0.04 0.00 -0.22 0.00 0.00 54.13 55.98 1i3i s LEU 86 Cb -0.12 -3.56 -0.25 0.00 0.50 0.00 0.00 46.19 42.77 1i3i s LEU 86 CO 0.01 -0.68 0.32 0.00 -1.32 0.00 0.00 176.35 174.68 1i3i n ALA 87 N 5.42 1.01 0.00 5.97 0.00 0.73 -4.82 120.51 128.82 1i3i n ALA 87 Ca 0.13 -0.67 0.00 0.00 0.00 0.00 0.00 53.44 52.89 1i3i n ALA 87 Cb 0.44 -0.62 0.00 0.00 0.00 0.00 0.00 19.45 19.27 1i3i n ALA 87 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1i3i n GLY 88 N 1.98 -0.90 3.06 0.00 0.00 -1.12 -4.70 105.19 103.51 1i3i n GLY 88 Ca -0.32 -1.19 -0.30 0.00 0.00 0.00 0.00 46.02 44.21 1i3i n GLY 88 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1i3i s VAL 89 N -2.00 1.61 0.37 1.61 1.01 -1.26 -0.76 120.40 120.98 1i3i s VAL 89 Ca 0.00 -0.69 0.05 0.00 0.00 0.00 0.00 61.98 61.34 1i3i s VAL 89 Cb 0.00 -1.48 -0.07 0.00 0.00 0.00 0.00 36.38 34.83 1i3i s VAL 89 CO 0.00 0.46 0.04 0.27 0.00 0.00 0.00 175.10 175.87 1i3i s ILE 90 N 1.18 1.50 -0.01 2.22 -4.36 -0.38 -1.16 121.20 120.20 1i3i s ILE 90 Ca -0.02 -2.00 -0.22 0.00 -0.26 0.00 0.00 60.65 58.15 1i3i s ILE 90 Cb -0.14 -2.85 0.05 0.00 1.25 0.00 0.00 42.46 40.77 1i3i s ILE 90 CO -0.06 0.00 0.49 0.28 0.24 0.00 0.00 174.94 175.89 1i3i s THR 91 N -3.05 0.03 -0.37 8.37 -1.32 -0.22 -0.65 115.64 118.44 1i3i s THR 91 Ca 0.35 -0.27 0.21 0.00 -1.21 0.00 0.00 61.69 60.77 1i3i s THR 91 Cb 0.09 -0.86 0.25 0.00 -1.51 0.00 0.00 72.50 70.47 1i3i s THR 91 CO 0.16 -0.15 1.51 0.45 -2.21 0.00 0.00 174.62 174.39 1i3i h HIS 92 N 3.25 0.00 -2.52 9.09 3.86 -1.34 -0.91 115.15 126.57 1i3i h HIS 92 Ca -0.29 0.00 -0.53 0.00 -1.16 0.00 0.00 60.37 58.39 1i3i h HIS 92 Cb 1.17 0.00 0.03 0.00 1.06 0.00 0.00 27.41 29.68 1i3i h HIS 92 CO 0.43 0.10 1.12 0.99 0.86 0.00 0.00 177.93 181.43 1i3i s THR 93 N -3.18 2.73 0.00 2.45 2.01 -1.26 -1.68 115.64 116.71 1i3i s THR 93 Ca 0.06 0.12 0.00 0.00 0.31 0.00 0.00 61.69 62.18 1i3i s THR 93 Cb 0.06 -3.08 0.00 0.00 0.01 0.00 0.00 72.50 69.49 1i3i s THR 93 CO 0.70 -0.00 0.00 0.61 -0.69 0.00 0.00 174.62 175.23 1i3i n GLY 94 N 4.26 0.71 3.36 4.40 0.00 -1.26 -4.73 105.19 111.93 1i3i n GLY 94 Ca 0.18 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.89 1i3i n GLY 94 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1i3i s ALA 95 N -2.55 2.30 0.34 4.61 0.00 -0.67 -4.99 121.76 120.81 1i3i s ALA 95 Ca 0.00 -1.22 -0.27 0.00 0.00 0.00 0.00 51.96 50.47 1i3i s ALA 95 Cb 0.00 -0.55 -0.09 0.00 0.00 0.00 0.00 23.12 22.48 1i3i s ALA 95 CO 0.00 0.54 1.11 -1.54 0.00 0.00 0.00 175.76 175.86 1i3i s SER 96 N -1.14 6.94 1.67 0.00 1.04 -1.26 -4.72 113.70 116.23 1i3i s SER 96 Ca 0.12 2.23 0.00 0.00 0.48 0.00 0.00 55.95 58.78 1i3i s SER 96 Cb -0.10 -2.61 0.00 0.00 0.10 0.00 0.00 66.02 63.41 1i3i s SER 96 CO 0.02 -0.37 0.00 0.61 0.98 0.00 0.00 173.24 174.47 1i3i n GLY 97 N 0.80 3.43 1.85 7.32 0.00 -1.26 -1.73 105.19 115.60 1i3i n GLY 97 Ca 0.02 -0.09 0.07 0.00 0.00 0.00 0.00 46.02 46.02 1i3i n GLY 97 CO 0.00 0.00 0.00 -2.01 0.00 0.00 0.00 173.32 171.31 1i3i n ASN 98 N 4.24 5.57 -4.73 1.61 2.85 -1.26 -4.97 115.26 118.57 1i3i n ASN 98 Ca 0.00 -2.84 -0.29 0.00 -0.11 0.00 0.00 54.58 51.35 1i3i n ASN 98 Cb 0.00 -0.67 0.14 0.00 1.24 0.00 0.00 39.78 40.49 1i3i n ASN 98 CO 0.00 0.00 0.00 0.20 -2.11 0.00 0.00 177.26 175.35 1i3i s ASN 99 N -0.80 3.39 0.17 1.20 0.01 -0.70 -5.02 114.94 113.19 1i3i s ASN 99 Ca 0.54 0.93 0.07 0.00 -0.71 0.00 0.00 52.86 53.69 1i3i s ASN 99 Cb 0.40 -1.47 -0.04 0.00 0.41 0.00 0.00 41.25 40.55 1i3i s ASN 99 CO 0.18 -2.62 -0.15 -0.36 -1.51 0.00 0.00 177.10 172.64 1i3i s PHE 100 N -3.29 1.61 0.05 2.20 0.08 -1.26 -4.35 117.98 113.02 1i3i s PHE 100 Ca 0.64 -0.57 0.01 0.00 0.12 0.00 0.00 56.93 57.14 1i3i s PHE 100 Cb -0.14 -0.79 -0.03 0.00 -0.57 0.00 0.00 43.02 41.49 1i3i s PHE 100 CO 0.53 0.27 -0.05 0.14 -0.10 0.00 0.00 175.22 176.01 1i3i s VAL 101 N -2.60 0.38 0.46 -0.44 -7.23 -0.35 -4.95 120.40 105.67 1i3i s VAL 101 Ca 0.17 -1.42 -0.21 0.00 -1.81 0.00 0.00 61.98 58.71 1i3i s VAL 101 Cb -0.03 -0.99 -0.09 0.00 0.56 0.00 0.00 36.38 35.84 1i3i s VAL 101 CO 0.05 -0.68 1.04 -1.61 -0.31 0.00 0.00 175.10 173.59 1i3i s GLU 102 N -2.66 3.89 0.00 4.82 2.02 -1.26 -1.05 118.70 124.46 1i3i s GLU 102 Ca -0.02 1.40 -0.25 0.00 0.02 0.00 0.00 54.97 56.11 1i3i s GLU 102 Cb -0.02 -2.21 -0.04 0.00 0.10 0.00 0.00 34.13 31.96 1i3i s GLU 102 CO -0.04 -0.36 0.79 0.00 0.02 0.00 0.00 175.26 175.67