#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1smp s SER 2 N 0.00 0.32 0.19 -3.46 0.01 -1.26 -5.17 113.70 104.33 1smp s SER 2 Ca 0.00 -0.99 -0.05 0.00 1.31 0.00 0.00 55.95 56.22 1smp s SER 2 Cb 0.00 0.28 -0.05 0.00 0.21 0.00 0.00 66.02 66.46 1smp s SER 2 CO 0.00 -0.70 0.43 -0.76 0.41 0.00 0.00 173.24 172.62 1smp s LEU 3 N -2.96 4.21 0.50 2.44 1.43 -1.26 -5.08 118.68 117.96 1smp s LEU 3 Ca 0.13 0.62 -0.11 0.00 -1.03 0.00 0.00 54.13 53.74 1smp s LEU 3 Cb 0.07 -3.37 -0.06 0.00 0.03 0.00 0.00 46.19 42.86 1smp s LEU 3 CO -0.05 -0.03 0.89 0.00 0.23 0.00 0.00 176.35 177.39 1smp s ARG 4 N -2.96 3.74 -0.38 1.70 1.70 -1.26 -4.96 118.95 116.52 1smp s ARG 4 Ca 0.42 0.61 -0.11 0.00 -0.47 0.00 0.00 55.73 56.18 1smp s ARG 4 Cb -0.12 -2.25 0.03 0.00 -0.57 0.00 0.00 34.95 32.05 1smp s ARG 4 CO 0.26 -0.25 0.22 -1.17 -1.08 0.00 0.00 175.30 173.27 1smp s LEU 5 N -4.39 4.79 0.93 -1.89 2.96 -1.26 -4.44 118.68 115.38 1smp s LEU 5 Ca 0.53 -1.04 -0.10 0.00 -0.22 0.00 0.00 54.13 53.30 1smp s LEU 5 Cb -0.10 -2.03 0.15 0.00 0.50 0.00 0.00 46.19 44.71 1smp s LEU 5 CO 0.39 -0.41 1.13 -2.84 -1.32 0.00 0.00 176.35 173.31 1smp s PRO 6 N 1.55 0.93 0.20 0.98 0.02 -1.26 -5.01 135.00 132.41 1smp s PRO 6 Ca 0.02 1.46 -0.03 0.00 0.02 0.00 0.00 61.00 62.47 1smp s PRO 6 Cb -0.20 -1.72 -0.05 0.00 0.02 0.00 0.00 34.50 32.55 1smp s PRO 6 CO 0.07 -2.66 0.42 -1.54 -0.33 0.00 0.00 177.00 172.96 1smp s SER 7 N -2.71 6.45 0.25 2.53 1.04 -1.26 -4.80 113.70 115.20 1smp s SER 7 Ca 0.66 0.56 -0.03 0.00 0.48 0.00 0.00 55.95 57.63 1smp s SER 7 Cb -0.23 -2.08 0.47 0.00 0.10 0.00 0.00 66.02 64.28 1smp s SER 7 CO 0.58 -0.04 1.79 0.00 0.98 0.00 0.00 173.24 176.55 1smp h ALA 8 N 2.29 1.23 -0.43 5.32 0.00 -1.97 -2.34 119.26 123.37 1smp h ALA 8 Ca -0.47 0.06 0.08 0.00 0.00 0.00 0.00 54.91 54.58 1smp h ALA 8 Cb 1.18 -0.08 -0.08 0.00 0.00 0.00 0.00 17.79 18.82 1smp h ALA 8 CO 0.70 0.01 -0.07 0.00 0.00 0.00 0.00 179.25 179.88 1smp h ALA 9 N 1.51 0.32 0.00 0.00 0.00 -1.94 0.17 119.26 119.32 1smp h ALA 9 Ca 0.43 0.15 -0.02 0.00 0.00 0.00 0.00 54.91 55.47 1smp h ALA 9 Cb 0.51 0.29 -0.00 0.00 0.00 0.00 0.00 17.79 18.58 1smp h ALA 9 CO -0.30 -0.43 -0.11 1.05 0.00 0.00 0.00 179.25 179.46 1smp h GLU 10 N 0.04 0.00 0.00 0.00 4.11 -1.82 -3.06 114.58 113.84 1smp h GLU 10 Ca 0.21 0.00 0.00 0.00 0.07 0.00 0.00 59.36 59.64 1smp h GLU 10 Cb 0.32 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.57 1smp h GLU 10 CO -0.41 0.11 -1.00 1.28 0.07 0.00 0.00 179.01 179.06 1smp n LEU 11 N -3.24 0.82 -4.74 3.06 4.77 -0.69 -4.97 117.00 112.02 1smp n LEU 11 Ca 0.00 -0.35 -0.32 0.00 -0.03 0.00 0.00 56.01 55.31 1smp n LEU 11 Cb 0.37 -0.05 0.10 0.00 -2.33 0.00 0.00 43.42 41.52 1smp n LEU 11 CO 0.30 0.20 0.72 -0.94 -1.33 0.00 0.00 177.39 176.34 1smp s SER 12 N -3.18 4.16 0.00 -1.43 1.04 0.50 -4.88 113.70 109.92 1smp s SER 12 Ca 0.07 2.04 0.00 0.00 0.48 0.00 0.00 55.95 58.54 1smp s SER 12 Cb 0.16 -2.55 0.00 0.00 0.10 0.00 0.00 66.02 63.73 1smp s SER 12 CO 0.84 -2.27 0.00 0.61 0.98 0.00 0.00 173.24 173.40 1smp n GLY 13 N -0.44 0.86 3.67 7.32 0.00 -0.03 -4.95 105.19 111.61 1smp n GLY 13 Ca 0.11 -1.84 -0.38 0.00 0.00 0.00 0.00 46.02 43.91 1smp n GLY 13 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1smp s GLN 14 N -1.77 4.14 0.18 1.61 -0.21 -1.26 -1.28 119.66 121.07 1smp s GLN 14 Ca 0.00 0.09 0.06 0.00 0.02 0.00 0.00 55.36 55.54 1smp s GLN 14 Cb 0.00 -3.54 -0.05 0.00 1.00 0.00 0.00 33.01 30.42 1smp s GLN 14 CO 0.00 -0.03 -0.12 -1.58 -2.12 0.00 0.00 175.29 171.44 1smp s TRP 15 N 1.29 1.53 -0.09 0.91 0.52 -0.10 0.29 118.94 123.28 1smp s TRP 15 Ca 0.16 -0.66 0.01 0.00 0.02 0.00 0.00 56.10 55.64 1smp s TRP 15 Cb -0.14 -0.74 0.02 0.00 -1.15 0.00 0.00 33.47 31.45 1smp s TRP 15 CO 0.07 0.23 -0.11 0.08 0.02 0.00 0.00 176.95 177.25 1smp s VAL 16 N -3.13 1.14 -0.39 4.03 1.01 -0.09 -1.03 120.40 121.95 1smp s VAL 16 Ca 0.20 -0.43 -0.16 0.00 0.00 0.00 0.00 61.98 61.59 1smp s VAL 16 Cb 0.01 -1.08 0.01 0.00 0.00 0.00 0.00 36.38 35.31 1smp s VAL 16 CO 0.04 0.37 0.39 -0.22 0.00 0.00 0.00 175.10 175.68 1smp s LEU 17 N 1.07 4.71 -0.24 3.92 2.96 0.52 -2.15 118.68 129.47 1smp s LEU 17 Ca -0.07 -0.52 -0.09 0.00 -0.22 0.00 0.00 54.13 53.24 1smp s LEU 17 Cb -0.15 -2.34 -0.04 0.00 0.50 0.00 0.00 46.19 44.16 1smp s LEU 17 CO -0.01 -0.47 0.12 -0.44 -1.32 0.00 0.00 176.35 174.23 1smp s SER 18 N 1.76 5.69 0.00 3.68 0.01 0.20 -0.40 113.70 124.64 1smp s SER 18 Ca 0.11 -0.02 0.00 0.00 1.31 0.00 0.00 55.95 57.35 1smp s SER 18 Cb -0.17 -2.02 0.00 0.00 0.21 0.00 0.00 66.02 64.04 1smp s SER 18 CO 0.12 0.03 0.00 0.61 0.41 0.00 0.00 173.24 174.42 1smp n GLY 19 N 4.50 2.92 2.95 3.44 0.00 -0.07 -1.86 105.19 117.07 1smp n GLY 19 Ca -0.15 -0.72 -0.38 0.00 0.00 0.00 0.00 46.02 44.76 1smp n GLY 19 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1smp n ALA 20 N -3.00 3.86 0.00 4.61 0.00 -1.26 -4.17 120.51 120.54 1smp n ALA 20 Ca 0.00 -3.05 0.00 0.00 0.00 0.00 0.00 53.44 50.39 1smp n ALA 20 Cb 0.00 -3.48 0.00 0.00 0.00 0.00 0.00 19.45 15.97 1smp n ALA 20 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.50 177.89 1smp n GLU 21 N 6.24 0.00 -1.31 0.00 4.71 -1.26 -4.99 120.64 124.03 1smp n GLU 21 Ca 0.49 0.00 -0.30 0.00 -0.01 0.00 0.00 57.16 57.34 1smp n GLU 21 Cb 0.34 -0.84 0.11 0.00 -1.01 0.00 0.00 31.44 30.03 1smp n GLU 21 CO 0.00 0.00 0.00 -0.65 0.09 0.00 0.00 177.13 176.57 1smp s GLN 22 N 0.00 1.89 -0.08 3.49 1.11 -1.26 -5.06 119.66 119.75 1smp s GLN 22 Ca 0.00 0.93 -0.04 0.00 0.01 0.00 0.00 55.36 56.26 1smp s GLN 22 Cb 0.00 -1.87 0.04 0.00 -1.01 0.00 0.00 33.01 30.16 1smp s GLN 22 CO 0.00 -1.83 0.18 -1.01 0.01 0.00 0.00 175.29 172.64 1smp s HIS 23 N -2.96 -0.22 -0.07 0.91 3.76 -1.26 -0.89 115.29 114.56 1smp s HIS 23 Ca 0.62 0.58 0.05 0.00 -0.15 0.00 0.00 55.06 56.15 1smp s HIS 23 Cb -0.17 -0.01 -0.01 0.00 1.11 0.00 0.00 32.58 33.50 1smp s HIS 23 CO 0.56 -0.17 -0.22 0.00 -0.85 0.00 0.00 174.74 174.06 1smp s ASP 25 N -0.13 6.44 0.09 0.00 1.01 -1.26 -0.35 116.67 122.47 1smp s ASP 25 Ca -0.04 0.52 0.06 0.00 0.71 0.00 0.00 52.55 53.80 1smp s ASP 25 Cb -0.14 -2.23 -0.03 0.00 1.01 0.00 0.00 42.92 41.53 1smp s ASP 25 CO 0.04 -0.06 -0.16 0.27 0.21 0.00 0.00 175.17 175.47 1smp s ILE 26 N 1.24 1.31 -0.25 0.77 -4.36 -0.20 -4.40 121.20 115.32 1smp s ILE 26 Ca 0.19 -1.48 -0.01 0.00 -0.26 0.00 0.00 60.65 59.09 1smp s ILE 26 Cb -0.15 -1.31 0.03 0.00 1.25 0.00 0.00 42.46 42.28 1smp s ILE 26 CO 0.08 -0.24 -0.06 -0.13 0.24 0.00 0.00 174.94 174.82 1smp s ARG 27 N -2.04 2.83 -0.53 0.37 3.00 0.58 -0.93 118.95 122.23 1smp s ARG 27 Ca 0.03 -0.98 -0.24 0.00 0.00 0.00 0.00 55.73 54.54 1smp s ARG 27 Cb -0.09 -2.97 0.04 0.00 0.00 0.00 0.00 34.95 31.93 1smp s ARG 27 CO 0.03 -0.40 0.94 -0.51 0.00 0.00 0.00 175.30 175.36 1smp s LEU 28 N 1.32 4.08 0.50 2.53 1.43 -0.41 -0.60 118.68 127.53 1smp s LEU 28 Ca 0.00 -0.24 -0.01 0.00 -1.03 0.00 0.00 54.13 52.85 1smp s LEU 28 Cb -0.17 -2.91 0.01 0.00 0.03 0.00 0.00 46.19 43.15 1smp s LEU 28 CO -0.05 -1.19 0.74 0.20 0.23 0.00 0.00 176.35 176.29 1smp s ASN 29 N 2.71 5.66 0.00 2.29 0.01 -0.10 -0.85 114.94 124.66 1smp s ASN 29 Ca 0.32 0.32 0.24 0.00 -0.71 0.00 0.00 52.86 53.02 1smp s ASN 29 Cb -0.12 -1.44 0.57 0.00 0.41 0.00 0.00 41.25 40.68 1smp s ASN 29 CO 0.21 -0.87 1.47 0.35 -1.51 0.00 0.00 177.10 176.75 1smp n THR 30 N -2.24 0.17 -1.93 1.60 -2.24 -1.26 -3.95 114.28 104.43 1smp n THR 30 Ca 0.03 -0.47 -0.39 0.00 -2.27 0.00 0.00 64.05 60.95 1smp n THR 30 Cb 0.58 0.88 0.01 0.00 -2.10 0.00 0.00 70.33 69.70 1smp n THR 30 CO 0.00 0.00 0.00 -1.81 -0.57 0.00 0.00 175.07 172.69 1smp s ASP 31 N -1.77 6.03 -0.07 3.42 1.01 -1.26 -4.83 116.67 119.19 1smp s ASP 31 Ca 0.34 2.76 -0.23 0.00 0.71 0.00 0.00 52.55 56.14 1smp s ASP 31 Cb 0.20 -2.64 -0.04 0.00 1.01 0.00 0.00 42.92 41.45 1smp s ASP 31 CO 0.30 -1.05 0.67 -0.69 0.21 0.00 0.00 175.17 174.62 1smp s VAL 32 N -1.25 5.06 -0.21 -1.27 1.01 -1.26 0.19 120.40 122.68 1smp s VAL 32 Ca 0.60 1.38 -0.17 0.00 0.00 0.00 0.00 61.98 63.79 1smp s VAL 32 Cb -0.40 -4.01 -0.14 0.00 0.00 0.00 0.00 36.38 31.83 1smp s VAL 32 CO 0.51 0.26 -0.01 -0.11 0.00 0.00 0.00 175.10 175.75 1smp n LEU 33 N 3.77 1.87 0.00 3.92 7.94 0.96 -4.70 117.00 130.76 1smp n LEU 33 Ca -0.02 0.45 0.00 0.00 -1.11 0.00 0.00 56.01 55.33 1smp n LEU 33 Cb 0.51 -0.91 0.00 0.00 0.53 0.00 0.00 43.42 43.56 1smp n LEU 33 CO 0.47 0.14 0.00 -0.90 -1.11 0.00 0.00 177.39 175.98 1smp n ASP 34 N -4.44 0.00 -0.12 1.96 5.68 -0.08 -4.98 116.55 114.58 1smp n ASP 34 Ca -0.30 -0.75 0.19 0.00 -0.50 0.00 0.00 54.79 53.43 1smp n ASP 34 Cb 0.62 0.00 0.59 0.00 -1.14 0.00 0.00 41.12 41.19 1smp n ASP 34 CO 0.00 0.00 0.00 1.23 -1.33 0.00 0.00 177.20 177.10 1smp h GLY 35 N 0.00 0.43 -0.10 6.12 0.00 -2.02 -2.73 103.07 104.76 1smp h GLY 35 Ca 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 47.33 47.22 1smp h GLY 35 CO 0.00 0.03 -0.05 -1.30 0.00 0.00 0.00 176.54 175.22 1smp n THR 36 N -4.43 1.06 -3.92 4.70 -2.24 -1.26 -5.06 114.28 103.13 1smp n THR 36 Ca 0.14 -1.19 -0.10 0.00 -2.27 0.00 0.00 64.05 60.62 1smp n THR 36 Cb 0.62 0.32 -0.12 0.00 -2.10 0.00 0.00 70.33 69.04 1smp n THR 36 CO 0.00 0.00 0.00 -0.89 -0.57 0.00 0.00 175.07 173.61 1smp s THR 37 N -1.39 0.06 0.51 4.28 2.01 -1.03 -4.79 115.64 115.29 1smp s THR 37 Ca 0.11 -0.53 0.05 0.00 0.31 0.00 0.00 61.69 61.62 1smp s THR 37 Cb 0.09 -0.19 0.01 0.00 0.01 0.00 0.00 72.50 72.43 1smp s THR 37 CO 0.01 -0.29 0.28 0.26 -0.69 0.00 0.00 174.62 174.18 1smp s TRP 38 N -0.87 1.87 0.27 4.92 0.51 -0.69 -0.03 118.94 124.91 1smp s TRP 38 Ca -0.10 -0.82 -0.06 0.00 -2.12 0.00 0.00 56.10 53.01 1smp s TRP 38 Cb -0.06 -1.86 -0.06 0.00 -0.81 0.00 0.00 33.47 30.68 1smp s TRP 38 CO -0.00 -0.20 0.54 0.15 -0.51 0.00 0.00 176.95 176.93 1smp s LYS 39 N -4.13 3.67 -0.02 4.98 1.02 0.13 -2.41 119.74 122.99 1smp s LYS 39 Ca 0.29 0.06 0.03 0.00 0.02 0.00 0.00 55.97 56.38 1smp s LYS 39 Cb -0.00 -2.66 -0.00 0.00 -0.52 0.00 0.00 37.83 34.64 1smp s LYS 39 CO 0.17 0.25 -0.12 -1.17 -0.92 0.00 0.00 175.35 173.57 1smp s LEU 40 N -3.33 1.92 -0.08 3.17 0.20 -0.66 -0.92 118.68 118.99 1smp s LEU 40 Ca 0.45 -0.23 0.03 0.00 0.69 0.00 0.00 54.13 55.07 1smp s LEU 40 Cb -0.11 -0.65 -0.02 0.00 -0.43 0.00 0.00 46.19 44.98 1smp s LEU 40 CO 0.28 0.12 -0.18 0.00 -0.29 0.00 0.00 176.35 176.28 1smp s ALA 41 N -0.06 2.47 0.00 5.97 0.00 0.23 -4.76 121.76 125.61 1smp s ALA 41 Ca 0.01 -0.98 0.00 0.00 0.00 0.00 0.00 51.96 50.99 1smp s ALA 41 Cb -0.07 -0.94 0.00 0.00 0.00 0.00 0.00 23.12 22.11 1smp s ALA 41 CO 0.00 0.42 0.00 0.41 0.00 0.00 0.00 175.76 176.59 1smp n GLY 42 N 2.90 0.17 3.60 0.00 0.00 -1.26 -0.31 105.19 110.28 1smp n GLY 42 Ca -0.18 -0.87 -0.43 0.00 0.00 0.00 0.00 46.02 44.54 1smp n GLY 42 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 1smp s ASP 43 N 0.00 6.64 0.25 1.61 2.15 -1.26 -4.92 116.67 121.14 1smp s ASP 43 Ca 0.00 0.47 -0.04 0.00 0.43 0.00 0.00 52.55 53.41 1smp s ASP 43 Cb 0.00 -2.50 0.41 0.00 -0.30 0.00 0.00 42.92 40.53 1smp s ASP 43 CO 0.00 -1.06 1.82 0.71 -0.17 0.00 0.00 175.17 176.47 1smp h THR 44 N 6.03 0.93 -0.12 1.71 1.35 -1.98 -1.17 112.91 119.66 1smp h THR 44 Ca -0.23 -0.29 0.05 0.00 -0.55 0.00 0.00 66.41 65.38 1smp h THR 44 Cb 1.07 0.00 -0.06 0.00 -1.73 0.00 0.00 68.15 67.43 1smp h THR 44 CO 1.05 0.16 -0.31 0.00 -0.25 0.00 0.00 175.52 176.17 1smp h ALA 45 N 1.46 -0.35 -0.28 6.62 0.00 -1.99 0.38 119.26 125.09 1smp h ALA 45 Ca 0.41 0.02 0.03 0.00 0.00 0.00 0.00 54.91 55.38 1smp h ALA 45 Cb 0.35 0.58 -0.03 0.00 0.00 0.00 0.00 17.79 18.69 1smp h ALA 45 CO -0.24 -0.78 0.09 0.00 0.00 0.00 0.00 179.25 178.32 1smp h LEU 47 N 0.20 0.69 -1.17 0.00 3.38 -0.40 -2.19 115.31 115.83 1smp h LEU 47 Ca 0.13 -0.10 -0.04 0.00 0.09 0.00 0.00 57.88 57.95 1smp h LEU 47 Cb 0.10 -0.18 -0.02 0.00 0.09 0.00 0.00 40.66 40.65 1smp h LEU 47 CO -0.14 0.66 0.09 1.56 0.09 0.00 0.00 178.44 180.70 1smp h GLN 48 N 0.73 0.66 -0.57 1.13 4.20 0.06 0.19 115.11 121.52 1smp h GLN 48 Ca 0.17 -0.13 -0.10 0.00 0.06 0.00 0.00 58.65 58.65 1smp h GLN 48 Cb 0.23 -0.10 -0.02 0.00 0.30 0.00 0.00 27.48 27.88 1smp h GLN 48 CO -0.01 0.62 -0.03 0.87 -0.67 0.00 0.00 178.83 179.61 1smp h LYS 49 N 0.64 1.01 0.00 1.46 1.57 -1.11 -3.28 116.57 116.87 1smp h LYS 49 Ca 0.14 -0.33 0.00 0.00 -1.87 0.00 0.00 60.65 58.60 1smp h LYS 49 Cb 0.27 -0.09 0.00 0.00 0.08 0.00 0.00 32.23 32.50 1smp h LYS 49 CO 0.00 1.01 -1.25 1.28 -0.57 0.00 0.00 179.45 179.91 1smp n LEU 50 N -4.17 0.57 -4.29 2.94 4.77 -0.98 -4.96 117.00 110.87 1smp n LEU 50 Ca 0.03 0.15 -0.16 0.00 -0.03 0.00 0.00 56.01 56.00 1smp n LEU 50 Cb 0.36 -0.06 -0.10 0.00 -2.33 0.00 0.00 43.42 41.29 1smp n LEU 50 CO 0.44 -0.08 -0.41 -0.76 -1.33 0.00 0.00 177.39 175.25 1smp s LEU 51 N -4.74 2.51 0.00 2.23 1.43 0.62 -5.00 118.68 115.72 1smp s LEU 51 Ca -0.01 -1.04 0.02 0.00 -1.03 0.00 0.00 54.13 52.07 1smp s LEU 51 Cb 0.12 -0.46 0.09 0.00 0.03 0.00 0.00 46.19 45.97 1smp s LEU 51 CO 0.82 -0.29 0.89 -0.81 0.23 0.00 0.00 176.35 177.19 1smp n PRO 52 N -0.29 0.02 -3.59 1.29 -0.04 -1.26 -4.47 135.00 126.66 1smp n PRO 52 Ca -0.09 0.30 -0.05 0.00 -0.04 0.00 0.00 63.50 63.62 1smp n PRO 52 Cb 0.61 -1.50 -0.03 0.00 -0.04 0.00 0.00 33.50 32.54 1smp n PRO 52 CO 0.00 0.00 0.00 -2.00 -0.04 0.00 0.00 175.50 173.46 1smp s GLU 53 N -2.64 0.34 -0.43 0.54 2.12 -1.26 -5.06 118.70 112.31 1smp s GLU 53 Ca 0.02 -0.05 -0.26 0.00 0.36 0.00 0.00 54.97 55.03 1smp s GLU 53 Cb 0.01 0.16 0.02 0.00 0.26 0.00 0.00 34.13 34.59 1smp s GLU 53 CO 0.03 -0.14 0.95 0.00 -0.54 0.00 0.00 175.26 175.56 1smp s ALA 54 N -1.95 3.29 0.71 6.30 0.00 -1.26 -4.61 121.76 124.23 1smp s ALA 54 Ca 0.07 -0.63 -0.11 0.00 0.00 0.00 0.00 51.96 51.29 1smp s ALA 54 Cb -0.01 -3.64 0.02 0.00 0.00 0.00 0.00 23.12 19.49 1smp s ALA 54 CO -0.05 -1.92 1.07 -1.25 0.00 0.00 0.00 175.76 173.61 1smp s PRO 55 N 3.74 2.79 0.00 0.00 0.04 -1.26 -4.95 135.00 135.36 1smp s PRO 55 Ca 0.39 1.05 0.00 0.00 0.04 0.00 0.00 61.00 62.47 1smp s PRO 55 Cb -0.10 -1.97 0.00 0.00 0.04 0.00 0.00 34.50 32.47 1smp s PRO 55 CO 0.24 -1.22 0.00 1.33 0.04 0.00 0.00 177.00 177.39 1smp n VAL 56 N -3.12 0.00 -4.41 -0.36 0.24 0.13 -4.98 118.33 105.84 1smp n VAL 56 Ca 0.08 -0.34 -0.22 0.00 -2.04 0.00 0.00 64.34 61.82 1smp n VAL 56 Cb 0.53 0.95 -0.08 0.00 -1.47 0.00 0.00 33.84 33.77 1smp n VAL 56 CO 0.00 0.00 0.00 -0.83 -2.14 0.00 0.00 176.83 173.86 1smp s GLY 57 N -0.78 2.39 0.25 7.63 0.00 -1.00 -1.65 107.32 114.17 1smp s GLY 57 Ca 0.00 -1.59 -0.22 0.00 0.00 0.00 0.00 44.72 42.91 1smp s GLY 57 CO 0.00 -1.67 0.78 0.66 0.00 0.00 0.00 173.10 172.87 1smp s TRP 58 N -3.38 -0.16 -0.23 1.90 1.48 -1.01 -0.87 118.94 116.67 1smp s TRP 58 Ca 0.31 -0.27 -0.28 0.00 -1.06 0.00 0.00 56.10 54.81 1smp s TRP 58 Cb 0.03 0.70 0.13 0.00 -1.16 0.00 0.00 33.47 33.17 1smp s TRP 58 CO 0.19 -1.16 1.05 -0.98 -4.06 0.00 0.00 176.95 171.99 1smp s ARG 59 N -3.71 0.51 0.57 3.25 1.70 -0.50 -1.71 118.95 119.07 1smp s ARG 59 Ca 0.12 0.34 -0.10 0.00 -0.47 0.00 0.00 55.73 55.61 1smp s ARG 59 Cb -0.05 0.24 -0.04 0.00 -0.57 0.00 0.00 34.95 34.53 1smp s ARG 59 CO 0.06 -0.11 0.96 -2.14 -1.08 0.00 0.00 175.30 172.99 1smp s PRO 60 N -0.44 3.61 0.19 3.89 0.02 -1.26 -1.15 135.00 139.86 1smp s PRO 60 Ca 0.01 0.62 0.01 0.00 0.02 0.00 0.00 61.00 61.67 1smp s PRO 60 Cb -0.03 -2.16 -0.05 0.00 0.02 0.00 0.00 34.50 32.28 1smp s PRO 60 CO -0.03 -0.45 0.03 0.95 -0.33 0.00 0.00 177.00 177.17 1smp s THR 61 N -3.01 0.60 0.45 0.99 -4.23 -0.81 -4.85 115.64 104.78 1smp s THR 61 Ca 0.53 -1.98 0.30 0.00 -1.18 0.00 0.00 61.69 59.36 1smp s THR 61 Cb -0.11 -2.23 0.33 0.00 1.34 0.00 0.00 72.50 71.83 1smp s THR 61 CO 0.50 -0.36 2.13 1.55 -0.54 0.00 0.00 174.62 177.89 1smp h PRO 62 N 2.64 0.00 -0.03 3.99 0.13 -1.93 -3.17 132.00 133.63 1smp h PRO 62 Ca -0.37 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.76 1smp h PRO 62 Cb 1.21 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.34 1smp h PRO 62 CO 0.62 0.08 0.00 -0.40 -0.23 0.00 0.00 178.00 178.07 1smp n ASP 63 N -3.57 1.91 0.00 1.44 5.75 -1.26 -4.82 116.55 116.00 1smp n ASP 63 Ca -0.02 -1.46 0.00 0.00 -0.01 0.00 0.00 54.79 53.30 1smp n ASP 63 Cb 0.20 -0.01 0.00 0.00 -1.03 0.00 0.00 41.12 40.28 1smp n ASP 63 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 1smp n GLY 64 N 0.59 1.39 3.26 6.12 0.00 -1.20 -1.37 105.19 113.98 1smp n GLY 64 Ca 0.06 0.03 -0.13 0.00 0.00 0.00 0.00 46.02 45.98 1smp n GLY 64 CO 0.00 0.00 0.00 -2.27 0.00 0.00 0.00 173.32 171.05 1smp s LEU 65 N 0.00 0.43 -0.15 0.99 0.20 0.23 -1.91 118.68 118.47 1smp s LEU 65 Ca 0.00 0.77 0.01 0.00 0.69 0.00 0.00 54.13 55.60 1smp s LEU 65 Cb 0.00 1.27 -0.00 0.00 -0.43 0.00 0.00 46.19 47.03 1smp s LEU 65 CO 0.00 -0.14 -0.16 -0.89 -0.29 0.00 0.00 176.35 174.87 1smp s THR 66 N 0.48 2.61 -0.21 3.68 2.01 -0.30 -0.16 115.64 123.75 1smp s THR 66 Ca -0.02 -0.79 -0.15 0.00 0.31 0.00 0.00 61.69 61.04 1smp s THR 66 Cb -0.04 -2.09 -0.04 0.00 0.01 0.00 0.00 72.50 70.33 1smp s THR 66 CO -0.02 0.52 0.34 -0.76 -0.69 0.00 0.00 174.62 174.00 1smp s LEU 67 N 0.76 4.15 0.47 4.42 1.43 -0.50 -1.41 118.68 128.01 1smp s LEU 67 Ca -0.06 0.42 0.04 0.00 -1.03 0.00 0.00 54.13 53.50 1smp s LEU 67 Cb -0.15 -2.41 -0.03 0.00 0.03 0.00 0.00 46.19 43.62 1smp s LEU 67 CO 0.01 -0.04 0.08 0.42 0.23 0.00 0.00 176.35 177.05 1smp s THR 68 N 1.23 1.62 0.67 5.49 -4.23 -0.05 -0.34 115.64 120.02 1smp s THR 68 Ca 0.16 -1.89 -0.01 0.00 -1.18 0.00 0.00 61.69 58.76 1smp s THR 68 Cb -0.14 -2.52 0.09 0.00 1.34 0.00 0.00 72.50 71.27 1smp s THR 68 CO 0.07 0.00 0.93 -1.10 -0.54 0.00 0.00 174.62 173.98 1smp s GLN 69 N -3.88 2.02 0.51 3.99 -0.21 0.34 -0.70 119.66 121.73 1smp s GLN 69 Ca 0.22 -0.86 0.22 0.00 0.02 0.00 0.00 55.36 54.96 1smp s GLN 69 Cb 0.04 -2.35 1.31 0.00 1.00 0.00 0.00 33.01 33.00 1smp s GLN 69 CO 0.12 -1.19 2.00 0.00 -2.12 0.00 0.00 175.29 174.10 1smp h ALA 70 N -0.36 2.36 -0.44 6.09 0.00 -1.93 0.21 119.26 125.19 1smp h ALA 70 Ca -0.40 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 54.50 1smp h ALA 70 Cb 1.28 0.01 0.00 0.00 0.00 0.00 0.00 17.79 19.08 1smp h ALA 70 CO 0.47 -0.50 0.00 -0.40 0.00 0.00 0.00 179.25 178.82 1smp n ASP 71 N -4.41 3.31 0.00 0.00 5.75 -1.26 -4.93 116.55 115.01 1smp n ASP 71 Ca 0.09 -2.28 0.00 0.00 -0.01 0.00 0.00 54.79 52.59 1smp n ASP 71 Cb 0.52 -0.46 0.00 0.00 -1.03 0.00 0.00 41.12 40.15 1smp n ASP 71 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 1smp n GLY 72 N 0.88 2.40 3.77 6.12 0.00 0.74 -5.02 105.19 114.08 1smp n GLY 72 Ca 0.17 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.81 1smp n GLY 72 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1smp s SER 73 N -3.65 6.53 0.22 1.61 1.04 -1.26 -4.61 113.70 113.58 1smp s SER 73 Ca 0.00 2.41 -0.31 0.00 0.48 0.00 0.00 55.95 58.53 1smp s SER 73 Cb 0.00 -2.62 -0.11 0.00 0.10 0.00 0.00 66.02 63.39 1smp s SER 73 CO 0.00 -0.67 1.58 0.00 0.98 0.00 0.00 173.24 175.13 1smp s ALA 74 N -1.36 3.78 -0.27 5.32 0.00 -1.26 -0.50 121.76 127.47 1smp s ALA 74 Ca 0.56 1.45 -0.13 0.00 0.00 0.00 0.00 51.96 53.84 1smp s ALA 74 Cb -0.32 -3.63 -0.12 0.00 0.00 0.00 0.00 23.12 19.05 1smp s ALA 74 CO 0.41 -0.84 -0.34 0.28 0.00 0.00 0.00 175.76 175.27 1smp n VAL 75 N 3.27 1.46 -3.65 0.00 0.31 0.54 -4.84 118.33 115.42 1smp n VAL 75 Ca 0.12 -0.38 -0.08 0.00 -0.01 0.00 0.00 64.34 63.99 1smp n VAL 75 Cb 0.38 -1.84 -0.08 0.00 -0.91 0.00 0.00 33.84 31.39 1smp n VAL 75 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 1smp s ALA 76 N -2.49 -1.69 -0.15 3.52 0.00 -1.01 -4.92 121.76 115.03 1smp s ALA 76 Ca -0.37 2.22 -0.07 0.00 0.00 0.00 0.00 51.96 53.74 1smp s ALA 76 Cb 0.14 -1.32 -0.04 0.00 0.00 0.00 0.00 23.12 21.90 1smp s ALA 76 CO 0.47 -0.36 0.09 0.12 0.00 0.00 0.00 175.76 176.08 1smp s PHE 77 N 1.59 3.36 -0.28 0.00 5.36 -1.26 -1.40 117.98 125.35 1smp s PHE 77 Ca -0.10 0.26 -0.03 0.00 -0.96 0.00 0.00 56.93 56.10 1smp s PHE 77 Cb -0.06 -2.01 0.03 0.00 -0.34 0.00 0.00 43.02 40.64 1smp s PHE 77 CO -0.18 0.39 0.01 -0.06 -1.46 0.00 0.00 175.22 173.91 1smp s PHE 78 N -0.21 3.15 0.42 10.12 0.40 0.77 -4.43 117.98 128.20 1smp s PHE 78 Ca 0.09 -1.46 -0.23 0.00 -0.60 0.00 0.00 56.93 54.72 1smp s PHE 78 Cb -0.12 -2.14 -0.09 0.00 0.51 0.00 0.00 43.02 41.18 1smp s PHE 78 CO 0.01 -0.71 1.06 -1.12 0.70 0.00 0.00 175.22 175.16 1smp s SER 79 N 1.36 6.65 -0.31 1.36 0.01 -0.83 -0.60 113.70 121.34 1smp s SER 79 Ca -0.01 2.04 -0.25 0.00 1.31 0.00 0.00 55.95 59.05 1smp s SER 79 Cb -0.18 -2.58 0.01 0.00 0.21 0.00 0.00 66.02 63.47 1smp s SER 79 CO -0.01 -0.57 0.87 -0.60 0.41 0.00 0.00 173.24 173.34 1smp s ARG 80 N -2.62 4.00 -0.57 12.44 3.52 -0.47 -0.70 118.95 134.55 1smp s ARG 80 Ca 0.60 0.74 0.01 0.00 -0.13 0.00 0.00 55.73 56.94 1smp s ARG 80 Cb -0.22 -3.73 0.15 0.00 -1.56 0.00 0.00 34.95 29.59 1smp s ARG 80 CO 0.27 -0.73 0.35 1.21 -0.81 0.00 0.00 175.30 175.58 1smp s ASN 81 N 1.61 4.71 0.68 -2.12 2.47 0.24 -4.97 114.94 117.55 1smp s ASN 81 Ca 0.36 -2.99 0.00 0.00 0.42 0.00 0.00 52.86 50.65 1smp s ASN 81 Cb -0.14 -1.73 0.00 0.00 -1.45 0.00 0.00 41.25 37.93 1smp s ASN 81 CO 0.13 -0.28 0.00 0.54 -3.72 0.00 0.00 177.10 173.77 1smp n ARG 82 N 3.21 0.00 0.01 0.43 1.74 -1.26 -1.93 116.66 118.86 1smp n ARG 82 Ca 0.07 0.00 0.11 0.00 -0.77 0.00 0.00 57.85 57.26 1smp n ARG 82 Cb 0.34 0.00 -0.01 0.00 -1.02 0.00 0.00 32.46 31.77 1smp n ARG 82 CO 0.00 0.00 0.00 -0.40 -1.52 0.00 0.00 177.63 175.71 1smp n ASP 83 N 6.91 0.73 -4.32 0.55 5.75 -1.26 -4.97 116.55 119.94 1smp n ASP 83 Ca 0.00 -0.57 -0.17 0.00 -0.01 0.00 0.00 54.79 54.04 1smp n ASP 83 Cb 0.00 0.87 -0.10 0.00 -1.03 0.00 0.00 41.12 40.86 1smp n ASP 83 CO 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 177.20 177.09 1smp s ARG 84 N -3.09 1.32 -0.13 0.11 1.70 -0.81 -4.78 118.95 113.28 1smp s ARG 84 Ca 0.06 -1.67 0.01 0.00 -0.47 0.00 0.00 55.73 53.66 1smp s ARG 84 Cb 0.16 -0.57 -0.01 0.00 -0.57 0.00 0.00 34.95 33.96 1smp s ARG 84 CO 0.82 -0.11 -0.16 0.71 -1.08 0.00 0.00 175.30 175.48 1smp s TYR 85 N -3.46 2.75 0.02 5.89 1.51 -0.30 0.79 117.35 124.55 1smp s TYR 85 Ca 0.28 -0.80 0.05 0.00 -1.01 0.00 0.00 57.07 55.59 1smp s TYR 85 Cb 0.06 -1.82 -0.02 0.00 -0.11 0.00 0.00 41.96 40.07 1smp s TYR 85 CO 0.09 -0.30 -0.15 -1.83 -1.11 0.00 0.00 175.55 172.24 1smp s GLU 86 N 0.43 1.08 -0.00 -0.62 -1.05 0.12 0.29 118.70 118.94 1smp s GLU 86 Ca -0.12 -0.66 0.05 0.00 -0.15 0.00 0.00 54.97 54.10 1smp s GLU 86 Cb -0.16 -1.08 -0.01 0.00 -0.44 0.00 0.00 34.13 32.44 1smp s GLU 86 CO 0.06 0.28 -0.17 -1.58 0.95 0.00 0.00 175.26 174.80 1smp s HIS 87 N -0.60 1.50 -0.11 4.83 5.65 0.71 -1.97 115.29 125.30 1smp s HIS 87 Ca 0.04 -0.30 -0.02 0.00 0.25 0.00 0.00 55.06 55.04 1smp s HIS 87 Cb -0.07 -0.95 -0.03 0.00 -1.18 0.00 0.00 32.58 30.35 1smp s HIS 87 CO 0.00 -0.01 -0.04 0.15 -0.65 0.00 0.00 174.74 174.19 1smp s LYS 88 N -0.53 3.18 0.94 2.88 1.02 -1.26 0.85 119.74 126.83 1smp s LYS 88 Ca 0.06 -0.51 -0.15 0.00 0.02 0.00 0.00 55.97 55.39 1smp s LYS 88 Cb -0.07 -2.77 0.18 0.00 -0.52 0.00 0.00 37.83 34.66 1smp s LYS 88 CO -0.00 0.50 1.30 -0.51 -0.92 0.00 0.00 175.35 175.71 1smp s LEU 89 N -0.34 2.66 0.47 3.17 1.43 0.18 -4.85 118.68 121.40 1smp s LEU 89 Ca 0.06 0.35 0.14 0.00 -1.03 0.00 0.00 54.13 53.64 1smp s LEU 89 Cb -0.12 -2.45 1.11 0.00 0.03 0.00 0.00 46.19 44.76 1smp s LEU 89 CO 0.02 -2.64 2.08 1.62 0.23 0.00 0.00 176.35 177.66 1smp h VAL 90 N -1.58 1.00 -0.12 -1.59 3.04 -2.00 0.12 116.25 115.11 1smp h VAL 90 Ca -0.45 -0.09 0.00 0.00 -1.01 0.00 0.00 66.70 65.16 1smp h VAL 90 Cb 1.25 0.72 0.00 0.00 -2.01 0.00 0.00 31.29 31.25 1smp h VAL 90 CO 0.42 0.05 0.00 -0.90 -1.01 0.00 0.00 177.57 176.12 1smp n ASP 91 N -4.49 1.40 0.00 3.17 5.75 -1.26 -4.91 116.55 116.21 1smp n ASP 91 Ca 0.02 -1.63 0.00 0.00 -0.01 0.00 0.00 54.79 53.17 1smp n ASP 91 Cb 0.17 -0.08 0.00 0.00 -1.03 0.00 0.00 41.12 40.18 1smp n ASP 91 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 1smp n GLY 92 N 1.09 0.84 3.74 6.12 0.00 0.41 -5.04 105.19 112.35 1smp n GLY 92 Ca 0.16 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.77 1smp n GLY 92 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1smp s SER 93 N -2.99 6.69 0.18 1.61 0.01 -1.26 -4.53 113.70 113.41 1smp s SER 93 Ca 0.00 2.62 -0.17 0.00 1.31 0.00 0.00 55.95 59.71 1smp s SER 93 Cb 0.00 -2.62 -0.08 0.00 0.21 0.00 0.00 66.02 63.53 1smp s SER 93 CO 0.00 -0.68 0.64 -0.69 0.41 0.00 0.00 173.24 172.92 1smp s VAL 94 N 0.05 4.71 -0.04 3.43 1.01 -1.26 0.49 120.40 128.79 1smp s VAL 94 Ca 0.59 1.07 0.03 0.00 0.00 0.00 0.00 61.98 63.67 1smp s VAL 94 Cb -0.41 -3.80 0.01 0.00 0.00 0.00 0.00 36.38 32.18 1smp s VAL 94 CO 0.42 0.23 -0.11 -0.13 0.00 0.00 0.00 175.10 175.51 1smp s ARG 95 N -1.95 1.32 0.02 2.72 1.81 0.25 -4.76 118.95 118.36 1smp s ARG 95 Ca 0.40 -0.37 0.07 0.00 -1.72 0.00 0.00 55.73 54.11 1smp s ARG 95 Cb -0.16 -1.16 -0.03 0.00 -0.45 0.00 0.00 34.95 33.15 1smp s ARG 95 CO 0.20 0.09 -0.19 0.99 -0.68 0.00 0.00 175.30 175.71 1smp s THR 96 N 0.39 2.68 -0.16 0.02 2.01 -0.78 -0.21 115.64 119.60 1smp s THR 96 Ca -0.08 -1.12 0.00 0.00 0.31 0.00 0.00 61.69 60.80 1smp s THR 96 Cb -0.12 -2.09 0.03 0.00 0.01 0.00 0.00 72.50 70.33 1smp s THR 96 CO 0.02 0.41 -0.13 -0.22 -0.69 0.00 0.00 174.62 174.01 1smp s LEU 97 N -1.21 1.79 -0.02 4.42 2.96 0.14 -0.62 118.68 126.14 1smp s LEU 97 Ca 0.13 -0.57 0.02 0.00 -0.22 0.00 0.00 54.13 53.49 1smp s LEU 97 Cb -0.10 -1.17 0.00 0.00 0.50 0.00 0.00 46.19 45.42 1smp s LEU 97 CO 0.03 -0.08 -0.06 -0.54 -1.32 0.00 0.00 176.35 174.38 1smp s LYS 98 N 1.48 0.69 -0.04 1.98 3.01 -0.91 -1.14 119.74 124.80 1smp s LYS 98 Ca 0.04 -0.21 -0.30 0.00 -1.01 0.00 0.00 55.97 54.49 1smp s LYS 98 Cb -0.14 -0.67 -0.04 0.00 -1.01 0.00 0.00 37.83 35.97 1smp s LYS 98 CO -0.10 0.07 1.20 0.21 0.51 0.00 0.00 175.35 177.24 1smp s LYS 99 N 0.23 4.36 0.00 1.68 2.20 -1.26 -0.91 119.74 126.04 1smp s LYS 99 Ca -0.03 1.69 0.20 0.00 -0.36 0.00 0.00 55.97 57.47 1smp s LYS 99 Cb -0.07 -3.53 1.22 0.00 -1.51 0.00 0.00 37.83 33.93 1smp s LYS 99 CO -0.00 -0.42 1.60 1.17 -0.36 0.00 0.00 175.35 177.34