#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1s4y s ARG 5 N 0.00 3.85 0.01 -2.82 6.06 -1.26 -4.99 118.95 119.81 1s4y s ARG 5 Ca 0.00 -0.39 0.07 0.00 -2.50 0.00 0.00 55.73 52.91 1s4y s ARG 5 Cb 0.00 -3.29 -0.03 0.00 0.06 0.00 0.00 34.95 31.69 1s4y s ARG 5 CO 0.00 0.06 -0.20 -1.21 -2.50 0.00 0.00 175.30 171.45 1s4y s GLU 6 N 0.95 2.12 0.08 5.12 2.02 -1.26 -0.76 118.70 126.96 1s4y s GLU 6 Ca 0.04 -0.94 0.06 0.00 0.02 0.00 0.00 54.97 54.15 1s4y s GLU 6 Cb -0.14 -2.16 -0.03 0.00 0.10 0.00 0.00 34.13 31.90 1s4y s GLU 6 CO 0.03 0.56 -0.15 0.00 0.02 0.00 0.00 175.26 175.71 1s4y s ILE 8 N -1.25 2.27 -0.14 0.00 -1.09 -1.26 -0.28 121.20 119.45 1s4y s ILE 8 Ca -0.01 0.23 0.01 0.00 -2.23 0.00 0.00 60.65 58.65 1s4y s ILE 8 Cb -0.10 -3.15 -0.01 0.00 -1.58 0.00 0.00 42.46 37.63 1s4y s ILE 8 CO 0.03 0.04 -0.16 -0.47 -1.23 0.00 0.00 174.94 173.15 1s4y s TYR 9 N -0.26 2.76 -0.02 3.97 5.04 -0.59 -2.63 117.35 125.62 1s4y s TYR 9 Ca 0.60 -0.88 -0.01 0.00 -2.44 0.00 0.00 57.07 54.34 1s4y s TYR 9 Cb -0.45 -1.84 0.02 0.00 0.35 0.00 0.00 41.96 40.04 1s4y s TYR 9 CO 0.49 -0.36 0.05 -0.47 -1.34 0.00 0.00 175.55 173.92 1s4y s TYR 10 N 0.55 -0.02 -0.23 4.97 6.14 -0.35 -1.36 117.35 127.05 1s4y s TYR 10 Ca -0.10 0.17 -0.02 0.00 0.64 0.00 0.00 57.07 57.76 1s4y s TYR 10 Cb -0.16 -0.14 0.07 0.00 0.42 0.00 0.00 41.96 42.15 1s4y s TYR 10 CO 0.04 -0.08 0.05 1.21 0.64 0.00 0.00 175.55 177.41 1s4y s ASN 11 N 0.76 3.26 0.57 4.32 2.47 -0.75 -1.08 114.94 124.49 1s4y s ASN 11 Ca -0.06 -1.06 0.29 0.00 0.42 0.00 0.00 52.86 52.45 1s4y s ASN 11 Cb -0.09 -0.68 1.69 0.00 -1.45 0.00 0.00 41.25 40.72 1s4y s ASN 11 CO -0.03 -0.33 2.18 0.00 -3.72 0.00 0.00 177.10 175.21 1s4y h ALA 12 N 8.20 1.41 -0.77 1.71 0.00 -1.31 -2.63 119.26 125.87 1s4y h ALA 12 Ca -0.16 -0.04 -0.26 0.00 0.00 0.00 0.00 54.91 54.44 1s4y h ALA 12 Cb 1.09 -0.01 -0.16 0.00 0.00 0.00 0.00 17.79 18.71 1s4y h ALA 12 CO 0.38 0.06 0.33 -1.71 0.00 0.00 0.00 179.25 178.30 1s4y n ASN 13 N -3.74 4.60 -0.15 0.00 5.15 -1.26 -4.63 115.26 115.24 1s4y n ASN 13 Ca -0.02 -3.30 0.28 0.00 -0.60 0.00 0.00 54.58 50.93 1s4y n ASN 13 Cb 0.15 -0.76 0.72 0.00 -0.53 0.00 0.00 39.78 39.36 1s4y n ASN 13 CO 0.00 0.00 0.00 4.11 1.40 0.00 0.00 177.26 182.77 1s4y h TRP 14 N 2.35 0.00 0.42 1.20 5.08 -1.74 -3.13 115.95 120.13 1s4y h TRP 14 Ca 0.33 0.00 -0.02 0.00 1.08 0.00 0.00 58.89 60.28 1s4y h TRP 14 Cb 2.41 0.00 0.00 0.00 -3.00 0.00 0.00 29.16 28.57 1s4y h TRP 14 CO 1.33 0.00 -0.20 1.49 -1.28 0.00 0.00 178.44 179.78 1s4y h GLU 15 N 0.00 -0.54 0.00 0.12 4.81 -1.87 -2.71 114.58 114.40 1s4y h GLU 15 Ca 0.40 0.04 -0.08 0.00 -0.13 0.00 0.00 59.36 59.59 1s4y h GLU 15 Cb 1.68 0.12 -0.01 0.00 0.63 0.00 0.00 28.75 31.17 1s4y h GLU 15 CO -0.00 -0.26 -0.36 -0.07 -0.73 0.00 0.00 179.01 177.59 1s4y h LEU 16 N -1.04 0.00 0.00 1.64 3.38 -1.94 -3.16 115.31 114.19 1s4y h LEU 16 Ca -0.06 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.91 1s4y h LEU 16 Cb 0.53 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.28 1s4y h LEU 16 CO 0.09 0.36 -0.52 -0.62 0.09 0.00 0.00 178.44 177.85 1s4y n GLU 17 N -3.59 0.11 -3.33 1.13 1.02 -1.19 -5.00 120.64 109.79 1s4y n GLU 17 Ca -0.01 0.03 -0.09 0.00 -0.02 0.00 0.00 57.16 57.07 1s4y n GLU 17 Cb 0.48 -1.57 0.00 0.00 -0.02 0.00 0.00 31.44 30.34 1s4y n GLU 17 CO 0.00 0.00 0.00 0.54 1.18 0.00 0.00 177.13 178.85 1s4y n ARG 18 N -1.72 -1.40 -3.35 3.49 3.00 -1.10 -5.11 116.66 110.48 1s4y n ARG 18 Ca 0.05 1.23 -0.16 0.00 -0.01 0.00 0.00 57.85 58.96 1s4y n ARG 18 Cb 0.37 -4.51 -0.04 0.00 0.00 0.00 0.00 32.46 28.29 1s4y n ARG 18 CO 0.00 0.00 0.00 0.25 0.00 0.00 0.00 177.63 177.88 1s4y n THR 19 N -2.09 0.00 -2.14 0.55 -2.24 -1.04 -5.08 114.28 102.24 1s4y n THR 19 Ca -0.12 -1.25 -0.27 0.00 -2.27 0.00 0.00 64.05 60.14 1s4y n THR 19 Cb 0.57 0.33 0.08 0.00 -2.10 0.00 0.00 70.33 69.21 1s4y n THR 19 CO 0.00 0.00 0.00 0.20 -0.57 0.00 0.00 175.07 174.70 1s4y s ASN 20 N -2.41 4.61 0.03 3.42 0.01 -1.26 -4.80 114.94 114.55 1s4y s ASN 20 Ca 0.04 0.47 -0.16 0.00 -0.71 0.00 0.00 52.86 52.50 1s4y s ASN 20 Cb 0.00 -1.03 -0.36 0.00 0.41 0.00 0.00 41.25 40.27 1s4y s ASN 20 CO 0.03 -1.75 1.00 -0.61 -1.51 0.00 0.00 177.10 174.25 1s4y h GLN 21 N -0.76 0.54 -3.00 -0.60 4.15 -1.93 -3.40 115.11 110.11 1s4y h GLN 21 Ca -0.44 -0.93 -0.17 0.00 0.77 0.00 0.00 58.65 57.87 1s4y h GLN 21 Cb 1.31 0.35 -0.28 0.00 0.21 0.00 0.00 27.48 29.07 1s4y h GLN 21 CO 0.59 1.45 -0.44 0.45 -1.93 0.00 0.00 178.83 178.95 1s4y s SER 22 N -7.59 -0.30 0.00 -0.69 0.15 -1.26 -1.81 113.70 102.21 1s4y s SER 22 Ca -0.09 0.57 0.00 0.00 0.70 0.00 0.00 55.95 57.13 1s4y s SER 22 Cb 0.04 0.49 0.00 0.00 -1.71 0.00 0.00 66.02 64.84 1s4y s SER 22 CO 0.95 -0.15 0.00 0.61 1.20 0.00 0.00 173.24 175.85 1s4y n GLY 23 N 3.82 -0.93 3.49 9.45 0.00 -0.46 -5.01 105.19 115.55 1s4y n GLY 23 Ca -0.21 -0.09 -0.24 0.00 0.00 0.00 0.00 46.02 45.47 1s4y n GLY 23 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1s4y s LEU 24 N 0.00 2.62 -0.04 0.99 1.43 -1.26 -1.54 118.68 120.89 1s4y s LEU 24 Ca 0.00 -1.07 0.03 0.00 -1.03 0.00 0.00 54.13 52.06 1s4y s LEU 24 Cb 0.00 -1.06 0.00 0.00 0.03 0.00 0.00 46.19 45.16 1s4y s LEU 24 CO 0.00 -0.03 -0.13 -0.70 0.23 0.00 0.00 176.35 175.72 1s4y s GLU 25 N -3.54 1.41 -0.25 1.70 2.12 0.61 -4.61 118.70 116.14 1s4y s GLU 25 Ca 0.30 -0.47 -0.15 0.00 0.36 0.00 0.00 54.97 55.01 1s4y s GLU 25 Cb -0.03 -1.26 -0.04 0.00 0.26 0.00 0.00 34.13 33.06 1s4y s GLU 25 CO 0.15 0.18 0.39 1.03 -0.54 0.00 0.00 175.26 176.47 1s4y s ARG 26 N 0.12 4.06 0.07 4.30 0.52 -1.26 -1.50 118.95 125.26 1s4y s ARG 26 Ca -0.04 0.10 -0.27 0.00 -0.52 0.00 0.00 55.73 55.01 1s4y s ARG 26 Cb -0.10 -3.62 -0.06 0.00 0.52 0.00 0.00 34.95 31.69 1s4y s ARG 26 CO 0.01 -0.22 0.83 0.00 0.02 0.00 0.00 175.30 175.95 1s4y s GLU 28 N -0.06 2.61 -0.28 0.00 2.02 -1.26 -4.58 118.70 117.15 1s4y s GLU 28 Ca 0.41 -0.88 -0.21 0.00 0.02 0.00 0.00 54.97 54.31 1s4y s GLU 28 Cb -0.21 -2.21 0.10 0.00 0.10 0.00 0.00 34.13 31.91 1s4y s GLU 28 CO 0.25 0.38 0.87 0.20 0.02 0.00 0.00 175.26 176.98 1s4y s GLY 29 N -0.16 -0.32 1.17 -1.39 0.00 -1.26 -5.00 107.32 100.35 1s4y s GLY 29 Ca -0.03 2.55 -0.17 0.00 0.00 0.00 0.00 44.72 47.07 1s4y s GLY 29 CO 0.04 2.09 0.41 1.18 0.00 0.00 0.00 173.10 176.81 1s4y n GLU 30 N 3.08 -2.19 -0.10 2.90 1.02 -1.26 -4.79 120.64 119.30 1s4y n GLU 30 Ca -0.16 -0.62 -0.09 0.00 -0.02 0.00 0.00 57.16 56.27 1s4y n GLU 30 Cb 0.57 -1.86 -0.04 0.00 -0.02 0.00 0.00 31.44 30.09 1s4y n GLU 30 CO 0.00 0.00 0.00 1.96 1.18 0.00 0.00 177.13 180.27 1s4y h GLN 31 N -2.43 -0.32 0.00 3.49 4.20 -2.03 -2.88 115.11 115.14 1s4y h GLN 31 Ca -0.56 0.02 -0.01 0.00 0.06 0.00 0.00 58.65 58.16 1s4y h GLN 31 Cb 1.33 0.07 -0.00 0.00 0.30 0.00 0.00 27.48 29.18 1s4y h GLN 31 CO 0.41 -0.21 -0.05 0.22 -0.67 0.00 0.00 178.83 178.53 1s4y h ASP 32 N -0.33 0.00 -2.62 1.46 -0.00 -2.08 -3.47 116.42 109.38 1s4y h ASP 32 Ca 0.14 0.00 -0.56 0.00 -0.00 0.00 0.00 57.03 56.61 1s4y h ASP 32 Cb 0.57 0.00 -0.07 0.00 -0.00 0.00 0.00 39.33 39.84 1s4y h ASP 32 CO -0.52 0.05 -0.56 -0.54 -0.00 0.00 0.00 179.24 177.67 1s4y s LYS 33 N -4.77 2.90 0.53 0.28 3.01 -1.09 -5.07 119.74 115.52 1s4y s LYS 33 Ca -0.05 -0.90 -0.18 0.00 -1.01 0.00 0.00 55.97 53.83 1s4y s LYS 33 Cb 0.16 -2.63 -0.06 0.00 -1.01 0.00 0.00 37.83 34.28 1s4y s LYS 33 CO 0.63 0.47 1.05 1.03 0.51 0.00 0.00 175.35 179.04 1s4y s ARG 34 N -3.22 3.60 -0.03 1.68 0.52 -1.26 -4.92 118.95 115.32 1s4y s ARG 34 Ca 0.31 1.29 0.05 0.00 -0.52 0.00 0.00 55.73 56.86 1s4y s ARG 34 Cb -0.10 -2.07 -0.01 0.00 0.52 0.00 0.00 34.95 33.30 1s4y s ARG 34 CO 0.24 -0.59 -0.17 -0.51 0.02 0.00 0.00 175.30 174.29 1s4y s LEU 35 N -3.92 1.94 0.38 2.53 1.02 -1.26 -1.55 118.68 117.82 1s4y s LEU 35 Ca 0.66 -0.34 0.07 0.00 0.02 0.00 0.00 54.13 54.54 1s4y s LEU 35 Cb -0.16 -0.94 -0.07 0.00 0.02 0.00 0.00 46.19 45.03 1s4y s LEU 35 CO 0.27 0.17 -0.00 -1.00 0.02 0.00 0.00 176.35 175.81 1s4y s HIS 36 N -0.08 2.40 0.34 0.29 3.76 -0.54 -4.55 115.29 116.91 1s4y s HIS 36 Ca -0.01 -0.68 0.08 0.00 -0.15 0.00 0.00 55.06 54.30 1s4y s HIS 36 Cb -0.10 -1.61 -0.04 0.00 1.11 0.00 0.00 32.58 31.93 1s4y s HIS 36 CO 0.01 0.40 0.12 0.00 -0.85 0.00 0.00 174.74 174.42 1s4y s TYR 38 N -2.46 -0.15 0.03 0.00 -0.85 0.08 -1.56 117.35 112.45 1s4y s TYR 38 Ca 0.37 -0.11 0.00 0.00 -0.52 0.00 0.00 57.07 56.82 1s4y s TYR 38 Cb -0.02 0.18 -0.02 0.00 0.38 0.00 0.00 41.96 42.48 1s4y s TYR 38 CO 0.22 -0.62 -0.04 0.00 -1.52 0.00 0.00 175.55 173.58 1s4y s ALA 39 N -3.38 0.27 -0.02 9.51 0.00 -0.83 -1.72 121.76 125.59 1s4y s ALA 39 Ca 0.01 -0.69 -0.10 0.00 0.00 0.00 0.00 51.96 51.17 1s4y s ALA 39 Cb 0.01 0.14 0.01 0.00 0.00 0.00 0.00 23.12 23.28 1s4y s ALA 39 CO -0.09 -0.15 0.23 -1.54 0.00 0.00 0.00 175.76 174.21 1s4y s SER 40 N -1.64 -0.12 0.17 0.00 1.04 0.33 -1.37 113.70 112.12 1s4y s SER 40 Ca -0.12 0.05 -0.24 0.00 0.48 0.00 0.00 55.95 56.12 1s4y s SER 40 Cb -0.08 0.31 0.06 0.00 0.10 0.00 0.00 66.02 66.41 1s4y s SER 40 CO -0.01 -0.34 0.76 -1.66 0.98 0.00 0.00 173.24 172.96 1s4y s TRP 41 N -1.05 -0.32 0.30 5.02 -2.14 -0.62 -0.81 118.94 119.32 1s4y s TRP 41 Ca -0.11 0.03 0.09 0.00 2.66 0.00 0.00 56.10 58.77 1s4y s TRP 41 Cb -0.05 0.62 -0.04 0.00 -3.10 0.00 0.00 33.47 30.89 1s4y s TRP 41 CO 0.02 -0.91 0.09 1.03 -2.66 0.00 0.00 176.95 174.53 1s4y s ARG 42 N -3.60 2.43 -0.50 3.25 0.52 0.11 -1.17 118.95 119.99 1s4y s ARG 42 Ca 0.07 -1.41 0.07 0.00 -0.52 0.00 0.00 55.73 53.94 1s4y s ARG 42 Cb -0.03 -2.24 0.19 0.00 0.52 0.00 0.00 34.95 33.40 1s4y s ARG 42 CO -0.03 0.26 0.70 1.21 0.02 0.00 0.00 175.30 177.46 1s4y s ASN 43 N -3.78 -1.40 0.10 0.23 3.84 -1.26 -1.52 114.94 111.16 1s4y s ASN 43 Ca 0.34 -1.59 0.03 0.00 0.21 0.00 0.00 52.86 51.86 1s4y s ASN 43 Cb -0.05 1.86 -0.24 0.00 -0.55 0.00 0.00 41.25 42.27 1s4y s ASN 43 CO 0.22 -0.08 1.23 0.28 -2.79 0.00 0.00 177.10 175.96 1s4y h SER 44 N 5.40 0.16 0.00 -4.21 0.02 -1.92 -3.40 113.55 109.59 1s4y h SER 44 Ca 0.06 -0.17 0.00 0.00 -0.84 0.00 0.00 61.79 60.84 1s4y h SER 44 Cb 1.12 -0.05 0.00 0.00 0.14 0.00 0.00 62.40 63.61 1s4y h SER 44 CO 0.03 1.13 -0.26 -1.20 -1.14 0.00 0.00 176.83 175.40 1s4y n SER 45 N -3.42 0.00 0.00 3.07 7.64 -1.26 -4.99 113.62 114.66 1s4y n SER 45 Ca -0.03 -1.51 0.00 0.00 1.01 0.00 0.00 58.87 58.34 1s4y n SER 45 Cb 0.97 -0.10 0.00 0.00 -1.01 0.00 0.00 64.21 64.07 1s4y n SER 45 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1s4y n GLY 46 N 0.00 2.59 3.44 0.23 0.00 -1.26 -5.07 105.19 105.12 1s4y n GLY 46 Ca 0.00 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.67 1s4y n GLY 46 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1s4y s THR 47 N -2.41 4.05 0.34 2.61 2.01 -1.26 -5.07 115.64 115.90 1s4y s THR 47 Ca 0.00 -0.27 -0.28 0.00 0.31 0.00 0.00 61.69 61.45 1s4y s THR 47 Cb 0.00 -2.85 -0.10 0.00 0.01 0.00 0.00 72.50 69.56 1s4y s THR 47 CO 0.00 0.40 1.25 -0.63 -0.69 0.00 0.00 174.62 174.95 1s4y s ILE 48 N 1.23 2.92 -0.32 1.82 1.01 -1.26 -4.40 121.20 122.19 1s4y s ILE 48 Ca 0.04 0.90 -0.01 0.00 0.00 0.00 0.00 60.65 61.57 1s4y s ILE 48 Cb -0.15 -3.56 0.10 0.00 0.01 0.00 0.00 42.46 38.87 1s4y s ILE 48 CO 0.02 0.19 0.12 -0.70 0.00 0.00 0.00 174.94 174.57 1s4y s GLU 49 N -1.83 0.71 0.27 2.79 2.12 -0.57 -4.98 118.70 117.20 1s4y s GLU 49 Ca 0.50 -1.11 -0.30 0.00 0.36 0.00 0.00 54.97 54.42 1s4y s GLU 49 Cb -0.37 -1.92 -0.14 0.00 0.26 0.00 0.00 34.13 31.97 1s4y s GLU 49 CO 0.48 -1.01 1.20 1.28 -0.54 0.00 0.00 175.26 176.67 1s4y n LEU 50 N 4.74 2.46 0.00 2.70 4.77 -1.26 0.05 117.00 130.47 1s4y n LEU 50 Ca -0.01 1.17 0.00 0.00 -0.03 0.00 0.00 56.01 57.14 1s4y n LEU 50 Cb 0.41 -1.35 0.00 0.00 -2.33 0.00 0.00 43.42 40.15 1s4y n LEU 50 CO 0.12 -0.95 0.00 0.52 -1.33 0.00 0.00 177.39 175.75 1s4y n VAL 51 N 0.91 0.00 -3.89 4.08 0.31 0.01 -4.76 118.33 114.99 1s4y n VAL 51 Ca 0.10 0.28 -0.11 0.00 -0.01 0.00 0.00 64.34 64.60 1s4y n VAL 51 Cb 0.31 -1.26 -0.11 0.00 -0.91 0.00 0.00 33.84 31.87 1s4y n VAL 51 CO 0.00 0.00 0.00 -0.54 -1.32 0.00 0.00 176.83 174.97 1s4y s LYS 52 N -0.82 0.32 0.08 5.55 1.02 -1.15 -0.88 119.74 123.86 1s4y s LYS 52 Ca 0.00 -0.28 0.07 0.00 0.02 0.00 0.00 55.97 55.78 1s4y s LYS 52 Cb 0.00 0.13 -0.03 0.00 -0.52 0.00 0.00 37.83 37.41 1s4y s LYS 52 CO 0.00 -0.06 -0.18 0.15 -0.92 0.00 0.00 175.35 174.34 1s4y s LYS 53 N -0.93 1.01 0.00 1.68 1.02 -0.24 -0.51 119.74 121.77 1s4y s LYS 53 Ca -0.10 -1.02 0.00 0.00 0.02 0.00 0.00 55.97 54.86 1s4y s LYS 53 Cb -0.06 -1.15 0.00 0.00 -0.52 0.00 0.00 37.83 36.10 1s4y s LYS 53 CO 0.00 0.27 0.00 0.41 -0.92 0.00 0.00 175.35 175.11 1s4y n GLY 54 N 1.31 -0.69 3.83 -3.33 0.00 -0.70 -1.22 105.19 104.40 1s4y n GLY 54 Ca -0.20 -0.76 -0.33 0.00 0.00 0.00 0.00 46.02 44.74 1s4y n GLY 54 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1s4y s TRP 56 N -2.38 -0.24 0.62 0.00 -0.11 -0.01 -4.79 118.94 112.03 1s4y s TRP 56 Ca 0.60 0.61 -0.16 0.00 1.22 0.00 0.00 56.10 58.37 1s4y s TRP 56 Cb -0.09 0.02 -0.02 0.00 -1.50 0.00 0.00 33.47 31.88 1s4y s TRP 56 CO 0.22 -0.17 1.11 -0.51 -4.62 0.00 0.00 176.95 172.98 1s4y s LEU 57 N 0.85 3.48 -0.07 5.86 1.43 -1.26 -1.47 118.68 127.50 1s4y s LEU 57 Ca -0.06 2.02 -0.06 0.00 -1.03 0.00 0.00 54.13 55.00 1s4y s LEU 57 Cb -0.08 -4.56 -0.03 0.00 0.03 0.00 0.00 46.19 41.56 1s4y s LEU 57 CO -0.05 -1.48 0.25 -0.67 0.23 0.00 0.00 176.35 174.63 1s4y n ASP 58 N -2.12 0.13 -3.63 2.29 -0.08 -0.60 -4.75 116.55 107.80 1s4y n ASP 58 Ca 0.10 0.13 -0.08 0.00 -1.51 0.00 0.00 54.79 53.43 1s4y n ASP 58 Cb 0.52 -0.12 -0.09 0.00 2.34 0.00 0.00 41.12 43.77 1s4y n ASP 58 CO 0.00 0.00 0.00 -0.62 0.12 0.00 0.00 177.20 176.70 1s4y s ASP 59 N 0.61 -0.27 0.57 1.67 -1.08 -1.26 -5.01 116.67 111.89 1s4y s ASP 59 Ca 0.15 0.96 0.27 0.00 -0.52 0.00 0.00 52.55 53.42 1s4y s ASP 59 Cb -0.20 1.38 1.55 0.00 -1.46 0.00 0.00 42.92 44.19 1s4y s ASP 59 CO 0.10 -0.24 2.05 2.19 0.52 0.00 0.00 175.17 179.80 1s4y h PHE 60 N 8.16 0.00 0.00 -5.34 -5.15 -1.99 0.01 116.94 112.64 1s4y h PHE 60 Ca -0.16 0.00 -0.00 0.00 -0.20 0.00 0.00 57.97 57.61 1s4y h PHE 60 Cb 1.11 0.00 -0.00 0.00 0.22 0.00 0.00 35.95 37.28 1s4y h PHE 60 CO 0.27 0.00 -0.02 -0.91 -2.00 0.00 0.00 178.31 175.65 1s4y h ASN 61 N 0.00 0.00 0.19 -0.68 2.35 -2.00 -2.81 115.58 112.64 1s4y h ASN 61 Ca 0.13 0.00 0.00 0.00 -0.55 0.00 0.00 56.30 55.88 1s4y h ASN 61 Cb 0.66 0.00 0.00 0.00 0.05 0.00 0.00 38.32 39.03 1s4y h ASN 61 CO -0.00 0.02 -0.97 0.00 -1.65 0.00 0.00 177.43 174.82 1s4y n TYR 63 N -1.65 2.41 -2.43 0.00 0.53 -1.06 -2.92 117.16 112.03 1s4y n TYR 63 Ca 0.03 -0.18 -0.10 0.00 -1.02 0.00 0.00 57.90 56.63 1s4y n TYR 63 Cb 0.37 -2.73 0.01 0.00 -1.03 0.00 0.00 39.34 35.95 1s4y n TYR 63 CO 0.00 0.00 0.00 -0.25 -1.02 0.00 0.00 176.86 175.59 1s4y n ASP 64 N 7.20 -3.50 -4.28 7.72 8.00 -1.26 -5.00 116.55 125.43 1s4y n ASP 64 Ca 0.22 -0.08 -0.36 0.00 0.71 0.00 0.00 54.79 55.28 1s4y n ASP 64 Cb 0.35 -2.56 -0.14 0.00 -0.02 0.00 0.00 41.12 38.76 1s4y n ASP 64 CO 0.00 0.00 0.00 -0.13 -0.39 0.00 0.00 177.20 176.68 1s4y s ARG 65 N -4.82 3.04 0.21 -1.24 0.52 -1.15 -4.99 118.95 110.53 1s4y s ARG 65 Ca 0.08 -0.86 0.22 0.00 -0.52 0.00 0.00 55.73 54.65 1s4y s ARG 65 Cb -0.04 -3.14 0.02 0.00 0.52 0.00 0.00 34.95 32.31 1s4y s ARG 65 CO 0.10 -0.38 1.08 1.96 0.02 0.00 0.00 175.30 178.09 1s4y h GLN 66 N 8.12 0.00 -6.32 3.54 7.50 -1.91 0.68 115.11 126.72 1s4y h GLN 66 Ca -0.34 0.00 -0.59 0.00 0.50 0.00 0.00 58.65 58.22 1s4y h GLN 66 Cb 1.13 0.00 -0.11 0.00 0.05 0.00 0.00 27.48 28.54 1s4y h GLN 66 CO 0.59 0.04 -0.66 -1.21 -1.50 0.00 0.00 178.83 176.08 1s4y s GLU 67 N -3.30 2.32 -0.63 1.46 2.02 -1.26 -4.77 118.70 114.53 1s4y s GLU 67 Ca 0.00 -1.23 -0.21 0.00 0.02 0.00 0.00 54.97 53.55 1s4y s GLU 67 Cb 0.09 -2.27 0.08 0.00 0.10 0.00 0.00 34.13 32.14 1s4y s GLU 67 CO 0.78 0.42 0.86 0.00 0.02 0.00 0.00 175.26 177.35 1s4y s VAL 69 N 3.52 1.88 0.17 0.00 1.01 -1.26 -1.70 120.40 124.02 1s4y s VAL 69 Ca 0.18 -1.66 -0.31 0.00 0.00 0.00 0.00 61.98 60.19 1s4y s VAL 69 Cb -0.20 -2.17 -0.09 0.00 0.00 0.00 0.00 36.38 33.92 1s4y s VAL 69 CO 0.09 -0.25 1.44 0.00 0.00 0.00 0.00 175.10 176.38 1s4y s ALA 70 N 1.19 3.64 -0.45 5.51 0.00 0.66 -4.66 121.76 127.65 1s4y s ALA 70 Ca -0.02 1.24 0.08 0.00 0.00 0.00 0.00 51.96 53.26 1s4y s ALA 70 Cb -0.19 -3.56 -0.06 0.00 0.00 0.00 0.00 23.12 19.31 1s4y s ALA 70 CO -0.08 -0.68 0.38 0.25 0.00 0.00 0.00 175.76 175.64 1s4y n THR 71 N 3.36 0.00 -1.57 0.00 -2.24 -1.26 -0.71 114.28 111.86 1s4y n THR 71 Ca 0.10 -0.34 -0.35 0.00 -2.27 0.00 0.00 64.05 61.19 1s4y n THR 71 Cb 0.41 1.02 0.08 0.00 -2.10 0.00 0.00 70.33 69.74 1s4y n THR 71 CO 0.00 0.00 0.00 -1.61 -0.57 0.00 0.00 175.07 172.89 1s4y s GLU 72 N -1.59 2.32 0.08 -0.78 0.41 -1.26 -1.94 118.70 115.94 1s4y s GLU 72 Ca 0.04 1.86 -0.35 0.00 -0.41 0.00 0.00 54.97 56.11 1s4y s GLU 72 Cb 0.06 -1.84 -0.18 0.00 -1.78 0.00 0.00 34.13 30.39 1s4y s GLU 72 CO 0.29 -1.72 1.59 0.93 -0.49 0.00 0.00 175.26 175.85 1s4y h GLU 73 N 0.05 -1.03 -0.44 1.61 5.08 -1.88 -3.41 114.58 114.57 1s4y h GLU 73 Ca -0.49 0.07 -0.29 0.00 -1.00 0.00 0.00 59.36 57.65 1s4y h GLU 73 Cb 1.31 0.23 -0.20 0.00 0.50 0.00 0.00 28.75 30.59 1s4y h GLU 73 CO 0.51 -0.69 -0.62 -1.71 -1.00 0.00 0.00 179.01 175.51 1s4y n ASN 74 N -5.57 -1.89 -4.78 1.42 5.15 -1.26 -4.83 115.26 103.50 1s4y n ASN 74 Ca -0.14 -3.40 -0.33 0.00 -0.60 0.00 0.00 54.58 50.12 1s4y n ASN 74 Cb 0.46 1.34 0.04 0.00 -0.53 0.00 0.00 39.78 41.09 1s4y n ASN 74 CO 0.00 0.00 0.00 -2.16 1.40 0.00 0.00 177.26 176.50 1s4y s PRO 75 N -0.08 2.90 0.02 1.20 0.04 -1.26 -4.98 135.00 132.84 1s4y s PRO 75 Ca 0.29 1.28 -0.08 0.00 0.04 0.00 0.00 61.00 62.53 1s4y s PRO 75 Cb 0.27 -1.97 -0.31 0.00 0.04 0.00 0.00 34.50 32.53 1s4y s PRO 75 CO -0.12 -1.16 0.94 -0.56 0.04 0.00 0.00 177.00 176.14 1s4y h GLN 76 N -0.04 0.36 -5.08 4.56 -0.00 -1.97 -3.44 115.11 109.50 1s4y h GLN 76 Ca -0.46 -0.62 -0.66 0.00 -0.00 0.00 0.00 58.65 56.91 1s4y h GLN 76 Cb 1.23 0.23 -0.34 0.00 -0.00 0.00 0.00 27.48 28.60 1s4y h GLN 76 CO 0.55 1.27 -0.86 0.08 -0.00 0.00 0.00 178.83 179.87 1s4y s VAL 77 N -2.62 1.95 0.18 1.86 1.01 -1.26 -4.46 120.40 117.05 1s4y s VAL 77 Ca -0.09 -0.90 -0.18 0.00 0.00 0.00 0.00 61.98 60.81 1s4y s VAL 77 Cb 0.06 -1.74 -0.08 0.00 0.00 0.00 0.00 36.38 34.63 1s4y s VAL 77 CO 0.89 0.53 0.65 -0.31 0.00 0.00 0.00 175.10 176.85 1s4y s TYR 78 N 0.94 3.66 -0.06 5.22 1.51 -0.32 -4.93 117.35 123.37 1s4y s TYR 78 Ca -0.05 1.27 -0.04 0.00 -1.01 0.00 0.00 57.07 57.24 1s4y s TYR 78 Cb -0.15 -2.52 0.02 0.00 -0.11 0.00 0.00 41.96 39.20 1s4y s TYR 78 CO -0.04 0.40 0.15 0.12 -1.11 0.00 0.00 175.55 175.08 1s4y s PHE 79 N -1.44 -0.17 0.04 2.71 5.36 -1.26 -1.59 117.98 121.63 1s4y s PHE 79 Ca 0.39 0.44 0.01 0.00 -0.96 0.00 0.00 56.93 56.82 1s4y s PHE 79 Cb -0.17 0.01 -0.02 0.00 -0.34 0.00 0.00 43.02 42.50 1s4y s PHE 79 CO 0.20 -0.12 -0.06 0.00 -1.46 0.00 0.00 175.22 173.79 1s4y s GLU 83 N -3.92 2.76 0.00 0.00 2.02 0.24 -1.36 118.70 118.44 1s4y s GLU 83 Ca 0.13 -0.66 0.00 0.00 0.02 0.00 0.00 54.97 54.47 1s4y s GLU 83 Cb 0.00 -2.66 0.00 0.00 0.10 0.00 0.00 34.13 31.58 1s4y s GLU 83 CO -0.00 0.60 0.00 0.41 0.02 0.00 0.00 175.26 176.29 1s4y n GLY 84 N 1.16 2.61 3.71 -1.39 0.00 -1.26 -4.38 105.19 105.63 1s4y n GLY 84 Ca -0.13 -1.83 -0.42 0.00 0.00 0.00 0.00 46.02 43.64 1s4y n GLY 84 CO 0.00 0.00 0.00 -1.31 0.00 0.00 0.00 173.32 172.01 1s4y s ASN 85 N 0.00 6.85 -1.45 1.61 0.01 -1.26 -2.55 114.94 118.16 1s4y s ASN 85 Ca 0.00 2.24 -0.11 0.00 -0.71 0.00 0.00 52.86 54.29 1s4y s ASN 85 Cb 0.00 -2.58 0.04 0.00 0.41 0.00 0.00 41.25 39.12 1s4y s ASN 85 CO 0.00 -0.66 1.02 0.49 -1.51 0.00 0.00 177.10 176.44 1s4y n PHE 86 N 4.39 -2.52 0.22 2.20 0.99 -0.56 -4.86 117.46 117.31 1s4y n PHE 86 Ca 0.12 0.90 0.11 0.00 -0.00 0.00 0.00 57.45 58.58 1s4y n PHE 86 Cb 0.43 -4.48 0.24 0.00 -1.00 0.00 0.00 39.48 34.67 1s4y n PHE 86 CO 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 176.76 176.76 1s4y n ASN 88 N -3.13 4.06 0.05 0.00 6.94 -1.26 -3.81 115.26 118.11 1s4y n ASN 88 Ca 0.03 -2.92 -0.11 0.00 -0.02 0.00 0.00 54.58 51.56 1s4y n ASN 88 Cb 0.52 -0.69 0.02 0.00 -2.36 0.00 0.00 39.78 37.27 1s4y n ASN 88 CO 0.00 0.00 0.00 -0.08 -1.03 0.00 0.00 177.26 176.15 1s4y h GLU 89 N 1.91 0.43 -6.80 -3.83 4.81 -1.91 -3.44 114.58 105.77 1s4y h GLU 89 Ca 0.22 -0.36 -0.68 0.00 -0.13 0.00 0.00 59.36 58.42 1s4y h GLU 89 Cb 1.97 0.08 -0.21 0.00 0.63 0.00 0.00 28.75 31.22 1s4y h GLU 89 CO 0.58 1.00 -0.85 1.03 -0.73 0.00 0.00 179.01 180.03 1s4y s ARG 90 N -3.61 1.46 -0.07 1.92 1.81 -1.26 -5.14 118.95 114.06 1s4y s ARG 90 Ca -0.06 -1.40 -0.16 0.00 -1.72 0.00 0.00 55.73 52.39 1s4y s ARG 90 Cb 0.10 -1.89 0.03 0.00 -0.45 0.00 0.00 34.95 32.74 1s4y s ARG 90 CO 0.85 0.43 0.38 -0.59 -0.68 0.00 0.00 175.30 175.69 1s4y s PHE 91 N -1.28 -0.33 0.33 -0.53 -0.12 -1.26 -4.24 117.98 110.55 1s4y s PHE 91 Ca 0.17 0.68 0.05 0.00 -0.05 0.00 0.00 56.93 57.77 1s4y s PHE 91 Cb -0.09 0.15 -0.03 0.00 -0.63 0.00 0.00 43.02 42.42 1s4y s PHE 91 CO 0.08 -0.34 0.21 0.95 -0.05 0.00 0.00 175.22 176.06 1s4y s THR 92 N -0.70 0.18 -0.11 -4.49 -4.23 -0.69 -5.04 115.64 100.56 1s4y s THR 92 Ca -0.08 -2.00 0.01 0.00 -1.18 0.00 0.00 61.69 58.44 1s4y s THR 92 Cb -0.04 -2.47 0.02 0.00 1.34 0.00 0.00 72.50 71.35 1s4y s THR 92 CO 0.03 0.00 -0.14 -2.28 -0.54 0.00 0.00 174.62 171.69 1s4y s HIS 93 N -3.51 1.91 -0.42 3.99 2.46 -1.26 -0.25 115.29 118.21 1s4y s HIS 93 Ca 0.36 -0.92 0.06 0.00 0.47 0.00 0.00 55.06 55.03 1s4y s HIS 93 Cb 0.03 -1.40 0.21 0.00 -0.13 0.00 0.00 32.58 31.29 1s4y s HIS 93 CO 0.21 -0.49 0.43 -0.11 -2.47 0.00 0.00 174.74 172.32 1s4y n LEU 94 N 4.31 0.09 -4.70 8.88 7.94 0.12 -4.94 117.00 128.70 1s4y n LEU 94 Ca -0.18 -4.58 -0.34 0.00 -1.11 0.00 0.00 56.01 49.80 1s4y n LEU 94 Cb 0.51 0.48 0.12 0.00 0.53 0.00 0.00 43.42 45.06 1s4y n LEU 94 CO 0.23 1.95 0.78 -2.16 -1.11 0.00 0.00 177.39 177.08 1s4y s PRO 95 N -0.60 1.70 0.01 1.96 0.04 -1.26 -4.43 135.00 132.42 1s4y s PRO 95 Ca 0.34 1.78 -0.02 0.00 0.04 0.00 0.00 61.00 63.13 1s4y s PRO 95 Cb 0.09 -1.78 -0.01 0.00 0.04 0.00 0.00 34.50 32.84 1s4y s PRO 95 CO -0.16 -2.17 0.03 -1.21 0.04 0.00 0.00 177.00 173.54 1s4y s GLU 96 N -4.09 0.33 0.30 4.56 2.02 -0.82 -5.01 118.70 116.00 1s4y s GLU 96 Ca 0.74 -0.46 -0.29 0.00 0.02 0.00 0.00 54.97 54.98 1s4y s GLU 96 Cb -0.29 0.13 -0.13 0.00 0.10 0.00 0.00 34.13 33.93 1s4y s GLU 96 CO 0.50 -0.06 1.24 -2.30 0.02 0.00 0.00 175.26 174.65 1s4y n PRO 97 N 1.76 1.86 0.00 0.39 -0.02 -1.26 -4.17 135.00 133.56 1s4y n PRO 97 Ca -0.22 0.66 0.00 0.00 -2.02 0.00 0.00 63.50 61.92 1s4y n PRO 97 Cb 0.56 -2.19 0.00 0.00 -0.02 0.00 0.00 33.50 31.84 1s4y n PRO 97 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89