USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 318 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 26 SER OG : rot -6:sc= 0.163 USER MOD Single : A 29 ASN : amide:sc= -0.0635 X(o=-0.064,f=-0.39) USER MOD Single : A 31 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= 0.0165 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 ASN : amide:sc= 0.961 K(o=0.96,f=0) USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot -120:sc= -0.0203 USER MOD Single : A 47 HIS : no HD1:sc= -0.0315 X(o=-0.031,f=0) USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 HIS : no HD1:sc= -0.266 X(o=-0.27,f=-0.25) USER MOD Single : A 69 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0142) USER MOD Single : A 70 ASN : amide:sc= 0 K(o=0,f=-0.57) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 24 4.504 -19.004 4.084 1.00 0.00 N ATOM 2 CA GLY A 24 4.317 -20.468 3.964 1.00 0.00 C ATOM 3 C GLY A 24 2.848 -20.829 3.805 1.00 0.00 C ATOM 4 O GLY A 24 2.390 -21.071 2.687 1.00 0.00 O ATOM 0 HA2 GLY A 24 4.879 -20.839 3.107 1.00 0.00 H new ATOM 0 HA3 GLY A 24 4.721 -20.962 4.848 1.00 0.00 H new ATOM 10 N ALA A 25 2.101 -20.849 4.914 1.00 0.00 N ATOM 11 CA ALA A 25 0.656 -21.114 4.969 1.00 0.00 C ATOM 12 C ALA A 25 -0.060 -20.155 5.950 1.00 0.00 C ATOM 13 O ALA A 25 0.587 -19.319 6.587 1.00 0.00 O ATOM 14 CB ALA A 25 0.455 -22.592 5.346 1.00 0.00 C ATOM 0 H ALA A 25 2.501 -20.674 5.836 1.00 0.00 H new ATOM 0 HA ALA A 25 0.205 -20.928 3.994 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -0.611 -22.814 5.393 1.00 0.00 H new ATOM 0 HB2 ALA A 25 0.925 -23.226 4.594 1.00 0.00 H new ATOM 0 HB3 ALA A 25 0.909 -22.785 6.318 1.00 0.00 H new ATOM 20 N SER A 26 -1.395 -20.261 6.039 1.00 0.00 N ATOM 21 CA SER A 26 -2.309 -19.377 6.801 1.00 0.00 C ATOM 22 C SER A 26 -2.061 -17.864 6.623 1.00 0.00 C ATOM 23 O SER A 26 -2.287 -17.062 7.533 1.00 0.00 O ATOM 24 CB SER A 26 -2.439 -19.829 8.271 1.00 0.00 C ATOM 25 OG SER A 26 -1.249 -19.701 9.031 1.00 0.00 O ATOM 0 H SER A 26 -1.900 -21.005 5.557 1.00 0.00 H new ATOM 0 HA SER A 26 -3.290 -19.506 6.344 1.00 0.00 H new ATOM 0 HB2 SER A 26 -3.226 -19.246 8.749 1.00 0.00 H new ATOM 0 HB3 SER A 26 -2.758 -20.871 8.291 1.00 0.00 H new ATOM 0 HG SER A 26 -0.515 -19.424 8.445 1.00 0.00 H new ATOM 31 N GLU A 27 -1.580 -17.464 5.439 1.00 0.00 N ATOM 32 CA GLU A 27 -1.306 -16.069 5.063 1.00 0.00 C ATOM 33 C GLU A 27 -2.598 -15.225 4.966 1.00 0.00 C ATOM 34 O GLU A 27 -3.688 -15.750 4.720 1.00 0.00 O ATOM 35 CB GLU A 27 -0.535 -16.061 3.724 1.00 0.00 C ATOM 36 CG GLU A 27 0.478 -14.915 3.596 1.00 0.00 C ATOM 37 CD GLU A 27 1.680 -15.106 4.545 1.00 0.00 C ATOM 38 OE1 GLU A 27 1.746 -14.409 5.587 1.00 0.00 O ATOM 39 OE2 GLU A 27 2.563 -15.952 4.256 1.00 0.00 O ATOM 0 H GLU A 27 -1.363 -18.123 4.691 1.00 0.00 H new ATOM 0 HA GLU A 27 -0.700 -15.608 5.843 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -0.011 -17.010 3.612 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -1.251 -15.994 2.904 1.00 0.00 H new ATOM 0 HG2 GLU A 27 0.833 -14.856 2.567 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -0.014 -13.968 3.818 1.00 0.00 H new ATOM 46 N GLU A 28 -2.478 -13.904 5.115 1.00 0.00 N ATOM 47 CA GLU A 28 -3.599 -12.949 5.130 1.00 0.00 C ATOM 48 C GLU A 28 -3.363 -11.834 4.098 1.00 0.00 C ATOM 49 O GLU A 28 -2.854 -10.755 4.412 1.00 0.00 O ATOM 50 CB GLU A 28 -3.833 -12.398 6.549 1.00 0.00 C ATOM 51 CG GLU A 28 -4.404 -13.457 7.502 1.00 0.00 C ATOM 52 CD GLU A 28 -4.629 -12.874 8.910 1.00 0.00 C ATOM 53 OE1 GLU A 28 -5.605 -12.109 9.109 1.00 0.00 O ATOM 54 OE2 GLU A 28 -3.842 -13.183 9.838 1.00 0.00 O ATOM 0 H GLU A 28 -1.572 -13.451 5.233 1.00 0.00 H new ATOM 0 HA GLU A 28 -4.513 -13.469 4.843 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -2.891 -12.023 6.950 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -4.518 -11.552 6.499 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -5.347 -13.835 7.107 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -3.720 -14.304 7.561 1.00 0.00 H new ATOM 61 N ASN A 29 -3.690 -12.127 2.836 1.00 0.00 N ATOM 62 CA ASN A 29 -3.568 -11.210 1.699 1.00 0.00 C ATOM 63 C ASN A 29 -4.466 -9.967 1.891 1.00 0.00 C ATOM 64 O ASN A 29 -5.692 -10.054 1.774 1.00 0.00 O ATOM 65 CB ASN A 29 -3.916 -11.961 0.396 1.00 0.00 C ATOM 66 CG ASN A 29 -3.144 -13.260 0.211 1.00 0.00 C ATOM 67 OD1 ASN A 29 -3.543 -14.314 0.686 1.00 0.00 O ATOM 68 ND2 ASN A 29 -2.025 -13.239 -0.478 1.00 0.00 N ATOM 0 H ASN A 29 -4.059 -13.040 2.569 1.00 0.00 H new ATOM 0 HA ASN A 29 -2.540 -10.854 1.634 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -4.984 -12.179 0.388 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -3.718 -11.307 -0.453 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -1.494 -14.099 -0.614 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -1.688 -12.363 -0.876 1.00 0.00 H new ATOM 75 N ILE A 30 -3.869 -8.810 2.192 1.00 0.00 N ATOM 76 CA ILE A 30 -4.577 -7.527 2.338 1.00 0.00 C ATOM 77 C ILE A 30 -4.784 -6.882 0.958 1.00 0.00 C ATOM 78 O ILE A 30 -3.873 -6.857 0.125 1.00 0.00 O ATOM 79 CB ILE A 30 -3.808 -6.619 3.329 1.00 0.00 C ATOM 80 CG1 ILE A 30 -3.987 -7.153 4.772 1.00 0.00 C ATOM 81 CG2 ILE A 30 -4.286 -5.154 3.271 1.00 0.00 C ATOM 82 CD1 ILE A 30 -2.946 -6.649 5.780 1.00 0.00 C ATOM 0 H ILE A 30 -2.863 -8.733 2.344 1.00 0.00 H new ATOM 0 HA ILE A 30 -5.570 -7.686 2.758 1.00 0.00 H new ATOM 0 HB ILE A 30 -2.757 -6.641 3.040 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -4.979 -6.875 5.127 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -3.951 -8.242 4.748 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -3.717 -4.557 3.984 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -4.134 -4.761 2.266 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -5.346 -5.107 3.523 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -3.153 -7.076 6.761 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -1.950 -6.950 5.456 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -2.994 -5.562 5.840 1.00 0.00 H new ATOM 94 N HIS A 31 -5.985 -6.333 0.737 1.00 0.00 N ATOM 95 CA HIS A 31 -6.408 -5.682 -0.512 1.00 0.00 C ATOM 96 C HIS A 31 -7.132 -4.358 -0.204 1.00 0.00 C ATOM 97 O HIS A 31 -8.306 -4.363 0.176 1.00 0.00 O ATOM 98 CB HIS A 31 -7.313 -6.626 -1.331 1.00 0.00 C ATOM 99 CG HIS A 31 -6.767 -8.012 -1.583 1.00 0.00 C ATOM 100 ND1 HIS A 31 -5.894 -8.388 -2.591 1.00 0.00 N ATOM 101 CD2 HIS A 31 -7.138 -9.144 -0.912 1.00 0.00 C ATOM 102 CE1 HIS A 31 -5.743 -9.728 -2.535 1.00 0.00 C ATOM 103 NE2 HIS A 31 -6.489 -10.208 -1.518 1.00 0.00 N ATOM 0 H HIS A 31 -6.716 -6.329 1.448 1.00 0.00 H new ATOM 0 HA HIS A 31 -5.524 -5.458 -1.108 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -8.268 -6.721 -0.814 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -7.517 -6.157 -2.293 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -7.810 -9.199 -0.069 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -5.126 -10.319 -3.196 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -6.563 -11.187 -1.242 1.00 0.00 H new ATOM 112 N PHE A 32 -6.439 -3.227 -0.342 1.00 0.00 N ATOM 113 CA PHE A 32 -7.037 -1.889 -0.213 1.00 0.00 C ATOM 114 C PHE A 32 -7.602 -1.410 -1.560 1.00 0.00 C ATOM 115 O PHE A 32 -6.932 -1.499 -2.592 1.00 0.00 O ATOM 116 CB PHE A 32 -5.986 -0.891 0.291 1.00 0.00 C ATOM 117 CG PHE A 32 -5.607 -1.030 1.751 1.00 0.00 C ATOM 118 CD1 PHE A 32 -4.384 -1.622 2.124 1.00 0.00 C ATOM 119 CD2 PHE A 32 -6.475 -0.536 2.744 1.00 0.00 C ATOM 120 CE1 PHE A 32 -4.038 -1.725 3.484 1.00 0.00 C ATOM 121 CE2 PHE A 32 -6.128 -0.639 4.102 1.00 0.00 C ATOM 122 CZ PHE A 32 -4.910 -1.236 4.472 1.00 0.00 C ATOM 0 H PHE A 32 -5.440 -3.209 -0.548 1.00 0.00 H new ATOM 0 HA PHE A 32 -7.855 -1.948 0.505 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -5.085 -1.002 -0.313 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -6.359 0.119 0.124 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -3.712 -1.997 1.366 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -7.410 -0.076 2.461 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -3.101 -2.180 3.769 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -6.796 -0.260 4.861 1.00 0.00 H new ATOM 0 HZ PHE A 32 -4.644 -1.319 5.516 1.00 0.00 H new ATOM 132 N SER A 33 -8.818 -0.858 -1.546 1.00 0.00 N ATOM 133 CA SER A 33 -9.481 -0.293 -2.734 1.00 0.00 C ATOM 134 C SER A 33 -8.776 0.956 -3.291 1.00 0.00 C ATOM 135 O SER A 33 -8.827 1.209 -4.497 1.00 0.00 O ATOM 136 CB SER A 33 -10.940 0.057 -2.398 1.00 0.00 C ATOM 137 OG SER A 33 -11.610 -1.074 -1.854 1.00 0.00 O ATOM 0 H SER A 33 -9.382 -0.788 -0.699 1.00 0.00 H new ATOM 0 HA SER A 33 -9.434 -1.059 -3.508 1.00 0.00 H new ATOM 0 HB2 SER A 33 -10.968 0.881 -1.685 1.00 0.00 H new ATOM 0 HB3 SER A 33 -11.456 0.395 -3.297 1.00 0.00 H new ATOM 0 HG SER A 33 -12.537 -0.835 -1.644 1.00 0.00 H new ATOM 143 N SER A 34 -8.102 1.727 -2.428 1.00 0.00 N ATOM 144 CA SER A 34 -7.270 2.893 -2.771 1.00 0.00 C ATOM 145 C SER A 34 -6.358 3.287 -1.598 1.00 0.00 C ATOM 146 O SER A 34 -6.728 3.102 -0.435 1.00 0.00 O ATOM 147 CB SER A 34 -8.179 4.088 -3.099 1.00 0.00 C ATOM 148 OG SER A 34 -7.413 5.224 -3.471 1.00 0.00 O ATOM 0 H SER A 34 -8.121 1.548 -1.424 1.00 0.00 H new ATOM 0 HA SER A 34 -6.653 2.627 -3.629 1.00 0.00 H new ATOM 0 HB2 SER A 34 -8.858 3.821 -3.909 1.00 0.00 H new ATOM 0 HB3 SER A 34 -8.796 4.329 -2.233 1.00 0.00 H new ATOM 0 HG SER A 34 -8.014 5.971 -3.677 1.00 0.00 H new ATOM 154 N CYS A 35 -5.210 3.916 -1.878 1.00 0.00 N ATOM 155 CA CYS A 35 -4.386 4.594 -0.865 1.00 0.00 C ATOM 156 C CYS A 35 -5.140 5.646 -0.028 1.00 0.00 C ATOM 157 O CYS A 35 -4.748 5.894 1.112 1.00 0.00 O ATOM 158 CB CYS A 35 -3.151 5.236 -1.514 1.00 0.00 C ATOM 159 SG CYS A 35 -1.744 4.122 -1.742 1.00 0.00 S ATOM 0 H CYS A 35 -4.823 3.970 -2.820 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.086 3.810 -0.169 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.437 5.639 -2.485 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.833 6.079 -0.900 1.00 0.00 H new ATOM 164 N LYS A 36 -6.243 6.227 -0.529 1.00 0.00 N ATOM 165 CA LYS A 36 -7.135 7.099 0.264 1.00 0.00 C ATOM 166 C LYS A 36 -7.665 6.420 1.534 1.00 0.00 C ATOM 167 O LYS A 36 -7.738 7.056 2.585 1.00 0.00 O ATOM 168 CB LYS A 36 -8.293 7.602 -0.617 1.00 0.00 C ATOM 169 CG LYS A 36 -7.894 8.756 -1.555 1.00 0.00 C ATOM 170 CD LYS A 36 -7.749 10.093 -0.806 1.00 0.00 C ATOM 171 CE LYS A 36 -7.469 11.234 -1.792 1.00 0.00 C ATOM 172 NZ LYS A 36 -7.418 12.551 -1.101 1.00 0.00 N ATOM 0 H LYS A 36 -6.544 6.107 -1.496 1.00 0.00 H new ATOM 0 HA LYS A 36 -6.541 7.948 0.602 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -8.671 6.773 -1.215 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -9.110 7.932 0.024 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -6.952 8.513 -2.046 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -8.644 8.860 -2.339 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -8.660 10.304 -0.246 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -6.938 10.024 -0.081 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -6.523 11.052 -2.301 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -8.245 11.253 -2.558 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -7.227 13.301 -1.796 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -8.330 12.734 -0.636 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -6.661 12.540 -0.388 1.00 0.00 H new ATOM 186 N GLU A 37 -7.983 5.126 1.463 1.00 0.00 N ATOM 187 CA GLU A 37 -8.410 4.332 2.622 1.00 0.00 C ATOM 188 C GLU A 37 -7.225 3.978 3.542 1.00 0.00 C ATOM 189 O GLU A 37 -7.350 4.000 4.768 1.00 0.00 O ATOM 190 CB GLU A 37 -9.110 3.054 2.121 1.00 0.00 C ATOM 191 CG GLU A 37 -10.041 2.414 3.161 1.00 0.00 C ATOM 192 CD GLU A 37 -11.439 3.068 3.173 1.00 0.00 C ATOM 193 OE1 GLU A 37 -12.435 2.385 2.829 1.00 0.00 O ATOM 194 OE2 GLU A 37 -11.562 4.262 3.535 1.00 0.00 O ATOM 0 H GLU A 37 -7.952 4.593 0.594 1.00 0.00 H new ATOM 0 HA GLU A 37 -9.104 4.927 3.216 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -9.687 3.292 1.227 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -8.353 2.327 1.827 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -10.142 1.349 2.950 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -9.592 2.502 4.150 1.00 0.00 H new ATOM 201 N ALA A 38 -6.055 3.697 2.960 1.00 0.00 N ATOM 202 CA ALA A 38 -4.827 3.408 3.701 1.00 0.00 C ATOM 203 C ALA A 38 -4.361 4.615 4.545 1.00 0.00 C ATOM 204 O ALA A 38 -4.130 4.475 5.749 1.00 0.00 O ATOM 205 CB ALA A 38 -3.762 2.951 2.694 1.00 0.00 C ATOM 0 H ALA A 38 -5.934 3.664 1.948 1.00 0.00 H new ATOM 0 HA ALA A 38 -5.010 2.611 4.422 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -2.834 2.729 3.221 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -4.110 2.056 2.178 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -3.585 3.743 1.967 1.00 0.00 H new ATOM 211 N TRP A 39 -4.309 5.819 3.961 1.00 0.00 N ATOM 212 CA TRP A 39 -3.962 7.062 4.666 1.00 0.00 C ATOM 213 C TRP A 39 -4.889 7.369 5.851 1.00 0.00 C ATOM 214 O TRP A 39 -4.406 7.786 6.906 1.00 0.00 O ATOM 215 CB TRP A 39 -3.940 8.240 3.676 1.00 0.00 C ATOM 216 CG TRP A 39 -2.733 8.333 2.788 1.00 0.00 C ATOM 217 CD1 TRP A 39 -1.451 8.207 3.198 1.00 0.00 C ATOM 218 CD2 TRP A 39 -2.659 8.614 1.354 1.00 0.00 C ATOM 219 NE1 TRP A 39 -0.597 8.348 2.124 1.00 0.00 N ATOM 220 CE2 TRP A 39 -1.287 8.603 0.961 1.00 0.00 C ATOM 221 CE3 TRP A 39 -3.608 8.892 0.347 1.00 0.00 C ATOM 222 CZ2 TRP A 39 -0.882 8.822 -0.363 1.00 0.00 C ATOM 223 CZ3 TRP A 39 -3.214 9.109 -0.989 1.00 0.00 C ATOM 224 CH2 TRP A 39 -1.854 9.071 -1.346 1.00 0.00 C ATOM 0 H TRP A 39 -4.510 5.960 2.971 1.00 0.00 H new ATOM 0 HA TRP A 39 -2.968 6.917 5.089 1.00 0.00 H new ATOM 0 HB2 TRP A 39 -4.826 8.174 3.045 1.00 0.00 H new ATOM 0 HB3 TRP A 39 -4.021 9.167 4.244 1.00 0.00 H new ATOM 0 HD1 TRP A 39 -1.141 8.023 4.216 1.00 0.00 H new ATOM 0 HE1 TRP A 39 0.418 8.273 2.184 1.00 0.00 H new ATOM 0 HE3 TRP A 39 -4.656 8.939 0.605 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 0.166 8.800 -0.624 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 -3.961 9.306 -1.743 1.00 0.00 H new ATOM 0 HH2 TRP A 39 -1.558 9.233 -2.372 1.00 0.00 H new ATOM 235 N ALA A 40 -6.194 7.102 5.731 1.00 0.00 N ATOM 236 CA ALA A 40 -7.157 7.263 6.827 1.00 0.00 C ATOM 237 C ALA A 40 -6.896 6.329 8.031 1.00 0.00 C ATOM 238 O ALA A 40 -7.273 6.651 9.161 1.00 0.00 O ATOM 239 CB ALA A 40 -8.569 7.057 6.262 1.00 0.00 C ATOM 0 H ALA A 40 -6.615 6.766 4.865 1.00 0.00 H new ATOM 0 HA ALA A 40 -7.044 8.271 7.226 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -9.301 7.172 7.061 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -8.761 7.796 5.484 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -8.649 6.056 5.839 1.00 0.00 H new ATOM 245 N ASN A 41 -6.212 5.200 7.808 1.00 0.00 N ATOM 246 CA ASN A 41 -5.775 4.243 8.834 1.00 0.00 C ATOM 247 C ASN A 41 -4.309 4.454 9.285 1.00 0.00 C ATOM 248 O ASN A 41 -3.805 3.700 10.119 1.00 0.00 O ATOM 249 CB ASN A 41 -6.001 2.820 8.285 1.00 0.00 C ATOM 250 CG ASN A 41 -7.473 2.447 8.250 1.00 0.00 C ATOM 251 OD1 ASN A 41 -8.035 1.962 9.224 1.00 0.00 O ATOM 252 ND2 ASN A 41 -8.156 2.664 7.150 1.00 0.00 N ATOM 0 H ASN A 41 -5.936 4.916 6.868 1.00 0.00 H new ATOM 0 HA ASN A 41 -6.368 4.403 9.734 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -5.586 2.750 7.280 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -5.461 2.103 8.904 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -9.148 2.429 7.111 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -7.695 3.068 6.335 1.00 0.00 H new ATOM 259 N GLY A 42 -3.607 5.458 8.741 1.00 0.00 N ATOM 260 CA GLY A 42 -2.193 5.740 9.028 1.00 0.00 C ATOM 261 C GLY A 42 -1.194 4.876 8.241 1.00 0.00 C ATOM 262 O GLY A 42 0.006 4.926 8.518 1.00 0.00 O ATOM 0 H GLY A 42 -4.016 6.112 8.074 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -1.995 6.790 8.811 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -2.017 5.596 10.094 1.00 0.00 H new ATOM 266 N TYR A 43 -1.662 4.081 7.272 1.00 0.00 N ATOM 267 CA TYR A 43 -0.832 3.239 6.402 1.00 0.00 C ATOM 268 C TYR A 43 -0.185 4.114 5.309 1.00 0.00 C ATOM 269 O TYR A 43 -0.742 4.316 4.228 1.00 0.00 O ATOM 270 CB TYR A 43 -1.654 2.072 5.815 1.00 0.00 C ATOM 271 CG TYR A 43 -1.932 0.869 6.712 1.00 0.00 C ATOM 272 CD1 TYR A 43 -2.312 1.017 8.064 1.00 0.00 C ATOM 273 CD2 TYR A 43 -1.863 -0.428 6.157 1.00 0.00 C ATOM 274 CE1 TYR A 43 -2.599 -0.112 8.854 1.00 0.00 C ATOM 275 CE2 TYR A 43 -2.164 -1.563 6.940 1.00 0.00 C ATOM 276 CZ TYR A 43 -2.526 -1.406 8.296 1.00 0.00 C ATOM 277 OH TYR A 43 -2.817 -2.491 9.066 1.00 0.00 O ATOM 0 H TYR A 43 -2.658 4.003 7.065 1.00 0.00 H new ATOM 0 HA TYR A 43 -0.032 2.785 6.987 1.00 0.00 H new ATOM 0 HB2 TYR A 43 -2.613 2.472 5.486 1.00 0.00 H new ATOM 0 HB3 TYR A 43 -1.136 1.713 4.926 1.00 0.00 H new ATOM 0 HD1 TYR A 43 -2.383 2.005 8.495 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -1.577 -0.552 5.123 1.00 0.00 H new ATOM 0 HE1 TYR A 43 -2.876 0.012 9.890 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -2.118 -2.550 6.503 1.00 0.00 H new ATOM 0 HH TYR A 43 -2.720 -3.307 8.532 1.00 0.00 H new ATOM 287 N SER A 44 0.992 4.661 5.622 1.00 0.00 N ATOM 288 CA SER A 44 1.816 5.528 4.766 1.00 0.00 C ATOM 289 C SER A 44 3.276 5.055 4.763 1.00 0.00 C ATOM 290 O SER A 44 3.706 4.350 5.681 1.00 0.00 O ATOM 291 CB SER A 44 1.683 6.987 5.245 1.00 0.00 C ATOM 292 OG SER A 44 2.809 7.794 4.944 1.00 0.00 O ATOM 0 H SER A 44 1.424 4.503 6.533 1.00 0.00 H new ATOM 0 HA SER A 44 1.464 5.471 3.736 1.00 0.00 H new ATOM 0 HB2 SER A 44 0.798 7.430 4.788 1.00 0.00 H new ATOM 0 HB3 SER A 44 1.522 6.992 6.323 1.00 0.00 H new ATOM 0 HG SER A 44 3.193 8.144 5.775 1.00 0.00 H new ATOM 298 N ASP A 45 4.044 5.454 3.741 1.00 0.00 N ATOM 299 CA ASP A 45 5.467 5.115 3.558 1.00 0.00 C ATOM 300 C ASP A 45 5.734 3.597 3.678 1.00 0.00 C ATOM 301 O ASP A 45 6.665 3.147 4.352 1.00 0.00 O ATOM 302 CB ASP A 45 6.323 5.996 4.493 1.00 0.00 C ATOM 303 CG ASP A 45 7.840 5.852 4.264 1.00 0.00 C ATOM 304 OD1 ASP A 45 8.609 5.879 5.257 1.00 0.00 O ATOM 305 OD2 ASP A 45 8.282 5.767 3.093 1.00 0.00 O ATOM 0 H ASP A 45 3.682 6.043 2.991 1.00 0.00 H new ATOM 0 HA ASP A 45 5.768 5.344 2.536 1.00 0.00 H new ATOM 0 HB2 ASP A 45 6.041 7.040 4.353 1.00 0.00 H new ATOM 0 HB3 ASP A 45 6.095 5.740 5.528 1.00 0.00 H new ATOM 310 N ILE A 46 4.855 2.792 3.065 1.00 0.00 N ATOM 311 CA ILE A 46 4.878 1.322 3.115 1.00 0.00 C ATOM 312 C ILE A 46 6.183 0.800 2.486 1.00 0.00 C ATOM 313 O ILE A 46 6.366 0.871 1.266 1.00 0.00 O ATOM 314 CB ILE A 46 3.631 0.735 2.410 1.00 0.00 C ATOM 315 CG1 ILE A 46 2.309 1.276 3.015 1.00 0.00 C ATOM 316 CG2 ILE A 46 3.631 -0.805 2.483 1.00 0.00 C ATOM 317 CD1 ILE A 46 1.033 0.886 2.251 1.00 0.00 C ATOM 0 H ILE A 46 4.085 3.156 2.504 1.00 0.00 H new ATOM 0 HA ILE A 46 4.847 0.996 4.155 1.00 0.00 H new ATOM 0 HB ILE A 46 3.686 1.051 1.368 1.00 0.00 H new ATOM 0 HG12 ILE A 46 2.224 0.917 4.041 1.00 0.00 H new ATOM 0 HG13 ILE A 46 2.368 2.363 3.062 1.00 0.00 H new ATOM 0 HG21 ILE A 46 2.745 -1.193 1.981 1.00 0.00 H new ATOM 0 HG22 ILE A 46 4.525 -1.192 1.994 1.00 0.00 H new ATOM 0 HG23 ILE A 46 3.624 -1.120 3.527 1.00 0.00 H new ATOM 0 HD11 ILE A 46 0.164 1.312 2.753 1.00 0.00 H new ATOM 0 HD12 ILE A 46 1.088 1.269 1.232 1.00 0.00 H new ATOM 0 HD13 ILE A 46 0.941 -0.200 2.226 1.00 0.00 H new ATOM 329 N HIS A 47 7.089 0.280 3.322 1.00 0.00 N ATOM 330 CA HIS A 47 8.328 -0.395 2.903 1.00 0.00 C ATOM 331 C HIS A 47 8.073 -1.844 2.453 1.00 0.00 C ATOM 332 O HIS A 47 6.986 -2.394 2.636 1.00 0.00 O ATOM 333 CB HIS A 47 9.356 -0.330 4.051 1.00 0.00 C ATOM 334 CG HIS A 47 9.885 1.056 4.357 1.00 0.00 C ATOM 335 ND1 HIS A 47 10.501 1.439 5.537 1.00 0.00 N ATOM 336 CD2 HIS A 47 9.894 2.141 3.520 1.00 0.00 C ATOM 337 CE1 HIS A 47 10.869 2.732 5.421 1.00 0.00 C ATOM 338 NE2 HIS A 47 10.503 3.179 4.204 1.00 0.00 N ATOM 0 H HIS A 47 6.980 0.317 4.336 1.00 0.00 H new ATOM 0 HA HIS A 47 8.730 0.125 2.034 1.00 0.00 H new ATOM 0 HB2 HIS A 47 8.897 -0.735 4.953 1.00 0.00 H new ATOM 0 HB3 HIS A 47 10.197 -0.977 3.803 1.00 0.00 H new ATOM 0 HD2 HIS A 47 9.500 2.179 2.515 1.00 0.00 H new ATOM 0 HE1 HIS A 47 11.374 3.313 6.179 1.00 0.00 H new ATOM 0 HE2 HIS A 47 10.650 4.123 3.847 1.00 0.00 H new ATOM 347 N GLU A 48 9.092 -2.471 1.869 1.00 0.00 N ATOM 348 CA GLU A 48 9.041 -3.857 1.383 1.00 0.00 C ATOM 349 C GLU A 48 8.578 -4.840 2.478 1.00 0.00 C ATOM 350 O GLU A 48 9.030 -4.771 3.625 1.00 0.00 O ATOM 351 CB GLU A 48 10.426 -4.283 0.871 1.00 0.00 C ATOM 352 CG GLU A 48 11.071 -3.347 -0.165 1.00 0.00 C ATOM 353 CD GLU A 48 12.393 -2.750 0.355 1.00 0.00 C ATOM 354 OE1 GLU A 48 13.483 -3.270 0.011 1.00 0.00 O ATOM 355 OE2 GLU A 48 12.344 -1.755 1.120 1.00 0.00 O ATOM 0 H GLU A 48 9.996 -2.025 1.715 1.00 0.00 H new ATOM 0 HA GLU A 48 8.313 -3.890 0.573 1.00 0.00 H new ATOM 0 HB2 GLU A 48 11.098 -4.368 1.725 1.00 0.00 H new ATOM 0 HB3 GLU A 48 10.341 -5.277 0.432 1.00 0.00 H new ATOM 0 HG2 GLU A 48 11.258 -3.897 -1.087 1.00 0.00 H new ATOM 0 HG3 GLU A 48 10.379 -2.541 -0.409 1.00 0.00 H new ATOM 362 N GLY A 49 7.674 -5.760 2.129 1.00 0.00 N ATOM 363 CA GLY A 49 7.134 -6.785 3.035 1.00 0.00 C ATOM 364 C GLY A 49 5.851 -6.379 3.778 1.00 0.00 C ATOM 365 O GLY A 49 5.091 -7.256 4.193 1.00 0.00 O ATOM 0 H GLY A 49 7.287 -5.816 1.187 1.00 0.00 H new ATOM 0 HA2 GLY A 49 6.933 -7.689 2.460 1.00 0.00 H new ATOM 0 HA3 GLY A 49 7.898 -7.039 3.770 1.00 0.00 H new ATOM 369 N GLU A 50 5.569 -5.081 3.926 1.00 0.00 N ATOM 370 CA GLU A 50 4.299 -4.580 4.478 1.00 0.00 C ATOM 371 C GLU A 50 3.175 -4.563 3.414 1.00 0.00 C ATOM 372 O GLU A 50 3.454 -4.467 2.211 1.00 0.00 O ATOM 373 CB GLU A 50 4.507 -3.178 5.081 1.00 0.00 C ATOM 374 CG GLU A 50 5.188 -3.204 6.456 1.00 0.00 C ATOM 375 CD GLU A 50 4.256 -3.769 7.548 1.00 0.00 C ATOM 376 OE1 GLU A 50 3.438 -3.001 8.108 1.00 0.00 O ATOM 377 OE2 GLU A 50 4.337 -4.983 7.855 1.00 0.00 O ATOM 0 H GLU A 50 6.219 -4.339 3.665 1.00 0.00 H new ATOM 0 HA GLU A 50 3.980 -5.262 5.266 1.00 0.00 H new ATOM 0 HB2 GLU A 50 5.109 -2.581 4.396 1.00 0.00 H new ATOM 0 HB3 GLU A 50 3.541 -2.682 5.171 1.00 0.00 H new ATOM 0 HG2 GLU A 50 6.093 -3.809 6.402 1.00 0.00 H new ATOM 0 HG3 GLU A 50 5.496 -2.194 6.728 1.00 0.00 H new ATOM 384 N PRO A 51 1.894 -4.650 3.827 1.00 0.00 N ATOM 385 CA PRO A 51 0.765 -4.754 2.905 1.00 0.00 C ATOM 386 C PRO A 51 0.586 -3.478 2.080 1.00 0.00 C ATOM 387 O PRO A 51 0.496 -2.375 2.621 1.00 0.00 O ATOM 388 CB PRO A 51 -0.458 -5.039 3.777 1.00 0.00 C ATOM 389 CG PRO A 51 -0.084 -4.430 5.126 1.00 0.00 C ATOM 390 CD PRO A 51 1.415 -4.693 5.203 1.00 0.00 C ATOM 0 HA PRO A 51 0.924 -5.547 2.174 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -1.359 -4.583 3.367 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -0.652 -6.108 3.859 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -0.312 -3.365 5.167 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -0.622 -4.903 5.948 1.00 0.00 H new ATOM 0 HD2 PRO A 51 1.914 -3.941 5.815 1.00 0.00 H new ATOM 0 HD3 PRO A 51 1.620 -5.662 5.659 1.00 0.00 H new ATOM 398 N GLY A 52 0.524 -3.642 0.758 1.00 0.00 N ATOM 399 CA GLY A 52 0.330 -2.550 -0.198 1.00 0.00 C ATOM 400 C GLY A 52 1.595 -2.124 -0.944 1.00 0.00 C ATOM 401 O GLY A 52 1.484 -1.382 -1.911 1.00 0.00 O ATOM 0 H GLY A 52 0.609 -4.556 0.313 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -0.421 -2.853 -0.927 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -0.071 -1.687 0.333 1.00 0.00 H new ATOM 405 N TYR A 53 2.786 -2.612 -0.570 1.00 0.00 N ATOM 406 CA TYR A 53 4.033 -2.381 -1.317 1.00 0.00 C ATOM 407 C TYR A 53 3.928 -2.765 -2.814 1.00 0.00 C ATOM 408 O TYR A 53 4.584 -2.175 -3.677 1.00 0.00 O ATOM 409 CB TYR A 53 5.148 -3.181 -0.621 1.00 0.00 C ATOM 410 CG TYR A 53 6.423 -3.316 -1.428 1.00 0.00 C ATOM 411 CD1 TYR A 53 7.347 -2.257 -1.467 1.00 0.00 C ATOM 412 CD2 TYR A 53 6.661 -4.488 -2.176 1.00 0.00 C ATOM 413 CE1 TYR A 53 8.511 -2.375 -2.251 1.00 0.00 C ATOM 414 CE2 TYR A 53 7.830 -4.611 -2.952 1.00 0.00 C ATOM 415 CZ TYR A 53 8.760 -3.550 -2.992 1.00 0.00 C ATOM 416 OH TYR A 53 9.892 -3.650 -3.741 1.00 0.00 O ATOM 0 H TYR A 53 2.913 -3.183 0.266 1.00 0.00 H new ATOM 0 HA TYR A 53 4.253 -1.313 -1.309 1.00 0.00 H new ATOM 0 HB2 TYR A 53 5.383 -2.701 0.329 1.00 0.00 H new ATOM 0 HB3 TYR A 53 4.772 -4.178 -0.390 1.00 0.00 H new ATOM 0 HD1 TYR A 53 7.165 -1.357 -0.898 1.00 0.00 H new ATOM 0 HD2 TYR A 53 5.943 -5.295 -2.154 1.00 0.00 H new ATOM 0 HE1 TYR A 53 9.219 -1.560 -2.285 1.00 0.00 H new ATOM 0 HE2 TYR A 53 8.014 -5.514 -3.515 1.00 0.00 H new ATOM 0 HH TYR A 53 9.913 -4.522 -4.188 1.00 0.00 H new ATOM 426 N SER A 54 3.084 -3.756 -3.115 1.00 0.00 N ATOM 427 CA SER A 54 2.843 -4.306 -4.454 1.00 0.00 C ATOM 428 C SER A 54 2.201 -3.319 -5.444 1.00 0.00 C ATOM 429 O SER A 54 1.443 -2.416 -5.074 1.00 0.00 O ATOM 430 CB SER A 54 1.946 -5.546 -4.319 1.00 0.00 C ATOM 431 OG SER A 54 2.706 -6.620 -3.786 1.00 0.00 O ATOM 0 H SER A 54 2.524 -4.219 -2.399 1.00 0.00 H new ATOM 0 HA SER A 54 3.820 -4.550 -4.871 1.00 0.00 H new ATOM 0 HB2 SER A 54 1.099 -5.327 -3.669 1.00 0.00 H new ATOM 0 HB3 SER A 54 1.538 -5.822 -5.292 1.00 0.00 H new ATOM 0 HG SER A 54 2.136 -7.412 -3.697 1.00 0.00 H new ATOM 437 N ALA A 55 2.420 -3.567 -6.740 1.00 0.00 N ATOM 438 CA ALA A 55 1.794 -2.842 -7.860 1.00 0.00 C ATOM 439 C ALA A 55 0.245 -2.825 -7.824 1.00 0.00 C ATOM 440 O ALA A 55 -0.389 -1.933 -8.391 1.00 0.00 O ATOM 441 CB ALA A 55 2.294 -3.470 -9.169 1.00 0.00 C ATOM 0 H ALA A 55 3.057 -4.300 -7.052 1.00 0.00 H new ATOM 0 HA ALA A 55 2.087 -1.795 -7.779 1.00 0.00 H new ATOM 0 HB1 ALA A 55 1.845 -2.951 -10.016 1.00 0.00 H new ATOM 0 HB2 ALA A 55 3.379 -3.382 -9.223 1.00 0.00 H new ATOM 0 HB3 ALA A 55 2.013 -4.523 -9.198 1.00 0.00 H new ATOM 447 N LYS A 56 -0.364 -3.790 -7.115 1.00 0.00 N ATOM 448 CA LYS A 56 -1.805 -3.885 -6.803 1.00 0.00 C ATOM 449 C LYS A 56 -2.374 -2.654 -6.072 1.00 0.00 C ATOM 450 O LYS A 56 -3.577 -2.403 -6.149 1.00 0.00 O ATOM 451 CB LYS A 56 -2.052 -5.150 -5.953 1.00 0.00 C ATOM 452 CG LYS A 56 -1.626 -6.476 -6.613 1.00 0.00 C ATOM 453 CD LYS A 56 -2.392 -6.844 -7.895 1.00 0.00 C ATOM 454 CE LYS A 56 -3.879 -7.095 -7.612 1.00 0.00 C ATOM 455 NZ LYS A 56 -4.599 -7.558 -8.828 1.00 0.00 N ATOM 0 H LYS A 56 0.163 -4.569 -6.721 1.00 0.00 H new ATOM 0 HA LYS A 56 -2.328 -3.937 -7.758 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -1.518 -5.044 -5.009 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -3.114 -5.206 -5.714 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -0.563 -6.422 -6.847 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -1.753 -7.281 -5.889 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -2.290 -6.040 -8.624 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -1.950 -7.735 -8.340 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -3.979 -7.841 -6.824 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -4.339 -6.178 -7.243 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -5.601 -7.717 -8.599 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -4.525 -6.835 -9.572 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -4.176 -8.446 -9.165 1.00 0.00 H new ATOM 469 N LEU A 57 -1.516 -1.892 -5.388 1.00 0.00 N ATOM 470 CA LEU A 57 -1.846 -0.669 -4.645 1.00 0.00 C ATOM 471 C LEU A 57 -1.213 0.567 -5.294 1.00 0.00 C ATOM 472 O LEU A 57 -1.876 1.587 -5.485 1.00 0.00 O ATOM 473 CB LEU A 57 -1.297 -0.813 -3.209 1.00 0.00 C ATOM 474 CG LEU A 57 -2.333 -0.919 -2.090 1.00 0.00 C ATOM 475 CD1 LEU A 57 -3.230 0.322 -2.035 1.00 0.00 C ATOM 476 CD2 LEU A 57 -3.135 -2.213 -2.243 1.00 0.00 C ATOM 0 H LEU A 57 -0.524 -2.121 -5.334 1.00 0.00 H new ATOM 0 HA LEU A 57 -2.928 -0.539 -4.646 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -0.664 -1.700 -3.173 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -0.657 0.044 -3.001 1.00 0.00 H new ATOM 0 HG LEU A 57 -1.814 -0.959 -1.133 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -3.954 0.212 -1.228 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -2.618 1.206 -1.855 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -3.757 0.432 -2.983 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -3.871 -2.282 -1.442 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -3.645 -2.213 -3.206 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -2.460 -3.068 -2.190 1.00 0.00 H new ATOM 488 N ASP A 58 0.073 0.468 -5.628 1.00 0.00 N ATOM 489 CA ASP A 58 0.884 1.578 -6.114 1.00 0.00 C ATOM 490 C ASP A 58 0.935 1.587 -7.648 1.00 0.00 C ATOM 491 O ASP A 58 1.762 0.904 -8.252 1.00 0.00 O ATOM 492 CB ASP A 58 2.273 1.484 -5.458 1.00 0.00 C ATOM 493 CG ASP A 58 3.104 2.743 -5.703 1.00 0.00 C ATOM 494 OD1 ASP A 58 2.691 3.867 -5.337 1.00 0.00 O ATOM 495 OD2 ASP A 58 4.245 2.700 -6.209 1.00 0.00 O ATOM 0 H ASP A 58 0.590 -0.409 -5.566 1.00 0.00 H new ATOM 0 HA ASP A 58 0.440 2.533 -5.833 1.00 0.00 H new ATOM 0 HB2 ASP A 58 2.158 1.327 -4.385 1.00 0.00 H new ATOM 0 HB3 ASP A 58 2.803 0.617 -5.852 1.00 0.00 H new ATOM 500 N ARG A 59 0.039 2.359 -8.280 1.00 0.00 N ATOM 501 CA ARG A 59 -0.116 2.489 -9.750 1.00 0.00 C ATOM 502 C ARG A 59 1.187 2.748 -10.522 1.00 0.00 C ATOM 503 O ARG A 59 1.332 2.306 -11.662 1.00 0.00 O ATOM 504 CB ARG A 59 -1.171 3.573 -10.068 1.00 0.00 C ATOM 505 CG ARG A 59 -0.758 4.983 -9.601 1.00 0.00 C ATOM 506 CD ARG A 59 -1.830 6.037 -9.896 1.00 0.00 C ATOM 507 NE ARG A 59 -1.441 7.340 -9.320 1.00 0.00 N ATOM 508 CZ ARG A 59 -2.142 8.459 -9.340 1.00 0.00 C ATOM 509 NH1 ARG A 59 -3.294 8.546 -9.943 1.00 0.00 N ATOM 510 NH2 ARG A 59 -1.694 9.525 -8.741 1.00 0.00 N ATOM 0 H ARG A 59 -0.628 2.936 -7.767 1.00 0.00 H new ATOM 0 HA ARG A 59 -0.453 1.514 -10.102 1.00 0.00 H new ATOM 0 HB2 ARG A 59 -1.349 3.592 -11.143 1.00 0.00 H new ATOM 0 HB3 ARG A 59 -2.114 3.302 -9.593 1.00 0.00 H new ATOM 0 HG2 ARG A 59 -0.558 4.963 -8.530 1.00 0.00 H new ATOM 0 HG3 ARG A 59 0.172 5.267 -10.094 1.00 0.00 H new ATOM 0 HD2 ARG A 59 -1.967 6.134 -10.973 1.00 0.00 H new ATOM 0 HD3 ARG A 59 -2.786 5.719 -9.480 1.00 0.00 H new ATOM 0 HE ARG A 59 -0.533 7.380 -8.857 1.00 0.00 H new ATOM 0 HH11 ARG A 59 -3.682 7.733 -10.421 1.00 0.00 H new ATOM 0 HH12 ARG A 59 -3.807 9.427 -9.937 1.00 0.00 H new ATOM 0 HH21 ARG A 59 -0.798 9.498 -8.254 1.00 0.00 H new ATOM 0 HH22 ARG A 59 -2.239 10.387 -8.759 1.00 0.00 H new ATOM 524 N ASP A 60 2.134 3.448 -9.896 1.00 0.00 N ATOM 525 CA ASP A 60 3.449 3.799 -10.452 1.00 0.00 C ATOM 526 C ASP A 60 4.565 2.772 -10.138 1.00 0.00 C ATOM 527 O ASP A 60 5.649 2.850 -10.718 1.00 0.00 O ATOM 528 CB ASP A 60 3.821 5.218 -9.981 1.00 0.00 C ATOM 529 CG ASP A 60 3.959 5.350 -8.453 1.00 0.00 C ATOM 530 OD1 ASP A 60 4.985 4.954 -7.865 1.00 0.00 O ATOM 531 OD2 ASP A 60 3.054 5.830 -7.741 1.00 0.00 O ATOM 0 H ASP A 60 2.004 3.802 -8.948 1.00 0.00 H new ATOM 0 HA ASP A 60 3.366 3.776 -11.539 1.00 0.00 H new ATOM 0 HB2 ASP A 60 4.761 5.511 -10.448 1.00 0.00 H new ATOM 0 HB3 ASP A 60 3.061 5.917 -10.329 1.00 0.00 H new ATOM 536 N HIS A 61 4.287 1.800 -9.256 1.00 0.00 N ATOM 537 CA HIS A 61 5.178 0.745 -8.734 1.00 0.00 C ATOM 538 C HIS A 61 6.659 1.153 -8.576 1.00 0.00 C ATOM 539 O HIS A 61 7.572 0.449 -9.014 1.00 0.00 O ATOM 540 CB HIS A 61 4.950 -0.561 -9.520 1.00 0.00 C ATOM 541 CG HIS A 61 5.568 -1.787 -8.883 1.00 0.00 C ATOM 542 ND1 HIS A 61 6.309 -2.755 -9.541 1.00 0.00 N ATOM 543 CD2 HIS A 61 5.503 -2.145 -7.561 1.00 0.00 C ATOM 544 CE1 HIS A 61 6.696 -3.677 -8.636 1.00 0.00 C ATOM 545 NE2 HIS A 61 6.218 -3.324 -7.425 1.00 0.00 N ATOM 0 H HIS A 61 3.353 1.723 -8.853 1.00 0.00 H new ATOM 0 HA HIS A 61 4.895 0.566 -7.697 1.00 0.00 H new ATOM 0 HB2 HIS A 61 3.878 -0.724 -9.628 1.00 0.00 H new ATOM 0 HB3 HIS A 61 5.358 -0.443 -10.524 1.00 0.00 H new ATOM 0 HD2 HIS A 61 4.991 -1.610 -6.775 1.00 0.00 H new ATOM 0 HE1 HIS A 61 7.291 -4.554 -8.846 1.00 0.00 H new ATOM 0 HE2 HIS A 61 6.359 -3.838 -6.556 1.00 0.00 H new ATOM 554 N ASP A 62 6.911 2.291 -7.928 1.00 0.00 N ATOM 555 CA ASP A 62 8.262 2.806 -7.622 1.00 0.00 C ATOM 556 C ASP A 62 8.887 2.219 -6.332 1.00 0.00 C ATOM 557 O ASP A 62 9.907 2.717 -5.845 1.00 0.00 O ATOM 558 CB ASP A 62 8.249 4.347 -7.601 1.00 0.00 C ATOM 559 CG ASP A 62 7.473 4.952 -6.424 1.00 0.00 C ATOM 560 OD1 ASP A 62 7.337 6.192 -6.341 1.00 0.00 O ATOM 561 OD2 ASP A 62 6.832 4.231 -5.623 1.00 0.00 O ATOM 0 H ASP A 62 6.167 2.902 -7.589 1.00 0.00 H new ATOM 0 HA ASP A 62 8.914 2.464 -8.425 1.00 0.00 H new ATOM 0 HB2 ASP A 62 9.277 4.708 -7.568 1.00 0.00 H new ATOM 0 HB3 ASP A 62 7.814 4.709 -8.533 1.00 0.00 H new ATOM 566 N GLY A 63 8.278 1.174 -5.756 1.00 0.00 N ATOM 567 CA GLY A 63 8.743 0.515 -4.529 1.00 0.00 C ATOM 568 C GLY A 63 8.331 1.226 -3.232 1.00 0.00 C ATOM 569 O GLY A 63 8.865 0.916 -2.165 1.00 0.00 O ATOM 0 H GLY A 63 7.430 0.755 -6.138 1.00 0.00 H new ATOM 0 HA2 GLY A 63 8.356 -0.504 -4.509 1.00 0.00 H new ATOM 0 HA3 GLY A 63 9.830 0.442 -4.560 1.00 0.00 H new ATOM 573 N VAL A 64 7.387 2.173 -3.301 1.00 0.00 N ATOM 574 CA VAL A 64 6.819 2.878 -2.138 1.00 0.00 C ATOM 575 C VAL A 64 5.333 3.089 -2.365 1.00 0.00 C ATOM 576 O VAL A 64 4.943 3.668 -3.386 1.00 0.00 O ATOM 577 CB VAL A 64 7.451 4.265 -1.901 1.00 0.00 C ATOM 578 CG1 VAL A 64 7.058 4.779 -0.509 1.00 0.00 C ATOM 579 CG2 VAL A 64 8.976 4.266 -2.000 1.00 0.00 C ATOM 0 H VAL A 64 6.985 2.480 -4.187 1.00 0.00 H new ATOM 0 HA VAL A 64 7.023 2.256 -1.266 1.00 0.00 H new ATOM 0 HB VAL A 64 7.070 4.912 -2.691 1.00 0.00 H new ATOM 0 HG11 VAL A 64 7.505 5.759 -0.343 1.00 0.00 H new ATOM 0 HG12 VAL A 64 5.973 4.860 -0.444 1.00 0.00 H new ATOM 0 HG13 VAL A 64 7.416 4.084 0.250 1.00 0.00 H new ATOM 0 HG21 VAL A 64 9.351 5.274 -1.822 1.00 0.00 H new ATOM 0 HG22 VAL A 64 9.390 3.588 -1.254 1.00 0.00 H new ATOM 0 HG23 VAL A 64 9.276 3.937 -2.995 1.00 0.00 H new ATOM 589 N ALA A 65 4.517 2.670 -1.398 1.00 0.00 N ATOM 590 CA ALA A 65 3.069 2.768 -1.487 1.00 0.00 C ATOM 591 C ALA A 65 2.502 3.753 -0.454 1.00 0.00 C ATOM 592 O ALA A 65 2.970 3.823 0.689 1.00 0.00 O ATOM 593 CB ALA A 65 2.477 1.364 -1.362 1.00 0.00 C ATOM 0 H ALA A 65 4.848 2.252 -0.529 1.00 0.00 H new ATOM 0 HA ALA A 65 2.784 3.177 -2.456 1.00 0.00 H new ATOM 0 HB1 ALA A 65 1.390 1.420 -1.427 1.00 0.00 H new ATOM 0 HB2 ALA A 65 2.857 0.736 -2.168 1.00 0.00 H new ATOM 0 HB3 ALA A 65 2.761 0.933 -0.402 1.00 0.00 H new ATOM 599 N CYS A 66 1.484 4.500 -0.883 1.00 0.00 N ATOM 600 CA CYS A 66 0.836 5.581 -0.139 1.00 0.00 C ATOM 601 C CYS A 66 1.858 6.554 0.500 1.00 0.00 C ATOM 602 O CYS A 66 1.813 6.854 1.694 1.00 0.00 O ATOM 603 CB CYS A 66 -0.210 4.982 0.818 1.00 0.00 C ATOM 604 SG CYS A 66 -1.205 3.600 0.162 1.00 0.00 S ATOM 0 H CYS A 66 1.069 4.361 -1.804 1.00 0.00 H new ATOM 0 HA CYS A 66 0.287 6.230 -0.822 1.00 0.00 H new ATOM 0 HB2 CYS A 66 0.304 4.638 1.716 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -0.889 5.778 1.125 1.00 0.00 H new ATOM 609 N GLU A 67 2.839 7.001 -0.290 1.00 0.00 N ATOM 610 CA GLU A 67 3.911 7.914 0.141 1.00 0.00 C ATOM 611 C GLU A 67 3.394 9.286 0.649 1.00 0.00 C ATOM 612 O GLU A 67 2.342 9.760 0.217 1.00 0.00 O ATOM 613 CB GLU A 67 4.955 8.069 -0.988 1.00 0.00 C ATOM 614 CG GLU A 67 4.424 8.429 -2.389 1.00 0.00 C ATOM 615 CD GLU A 67 4.163 7.197 -3.240 1.00 0.00 C ATOM 616 OE1 GLU A 67 4.930 6.871 -4.181 1.00 0.00 O ATOM 617 OE2 GLU A 67 3.196 6.450 -3.069 1.00 0.00 O ATOM 0 H GLU A 67 2.915 6.734 -1.271 1.00 0.00 H new ATOM 0 HA GLU A 67 4.391 7.460 1.008 1.00 0.00 H new ATOM 0 HB2 GLU A 67 5.667 8.838 -0.688 1.00 0.00 H new ATOM 0 HB3 GLU A 67 5.510 7.134 -1.066 1.00 0.00 H new ATOM 0 HG2 GLU A 67 3.502 9.002 -2.290 1.00 0.00 H new ATOM 0 HG3 GLU A 67 5.145 9.071 -2.895 1.00 0.00 H new ATOM 624 N LEU A 68 4.149 9.950 1.544 1.00 0.00 N ATOM 625 CA LEU A 68 3.808 11.278 2.100 1.00 0.00 C ATOM 626 C LEU A 68 4.988 12.270 2.092 1.00 0.00 C ATOM 627 O LEU A 68 4.774 13.473 1.917 1.00 0.00 O ATOM 628 CB LEU A 68 3.272 11.146 3.547 1.00 0.00 C ATOM 629 CG LEU A 68 1.795 10.737 3.717 1.00 0.00 C ATOM 630 CD1 LEU A 68 1.426 10.771 5.207 1.00 0.00 C ATOM 631 CD2 LEU A 68 0.822 11.690 3.014 1.00 0.00 C ATOM 0 H LEU A 68 5.026 9.576 1.908 1.00 0.00 H new ATOM 0 HA LEU A 68 3.037 11.681 1.443 1.00 0.00 H new ATOM 0 HB2 LEU A 68 3.888 10.414 4.070 1.00 0.00 H new ATOM 0 HB3 LEU A 68 3.418 12.102 4.050 1.00 0.00 H new ATOM 0 HG LEU A 68 1.705 9.743 3.278 1.00 0.00 H new ATOM 0 HD11 LEU A 68 0.382 10.482 5.330 1.00 0.00 H new ATOM 0 HD12 LEU A 68 2.062 10.076 5.755 1.00 0.00 H new ATOM 0 HD13 LEU A 68 1.572 11.779 5.595 1.00 0.00 H new ATOM 0 HD21 LEU A 68 -0.201 11.347 3.171 1.00 0.00 H new ATOM 0 HD22 LEU A 68 0.936 12.694 3.424 1.00 0.00 H new ATOM 0 HD23 LEU A 68 1.038 11.708 1.946 1.00 0.00 H new ATOM 643 N LYS A 69 6.228 11.790 2.277 1.00 0.00 N ATOM 644 CA LYS A 69 7.448 12.613 2.294 1.00 0.00 C ATOM 645 C LYS A 69 7.752 13.279 0.941 1.00 0.00 C ATOM 646 O LYS A 69 8.148 14.446 0.906 1.00 0.00 O ATOM 647 CB LYS A 69 8.609 11.715 2.758 1.00 0.00 C ATOM 648 CG LYS A 69 9.925 12.450 3.035 1.00 0.00 C ATOM 649 CD LYS A 69 9.770 13.546 4.104 1.00 0.00 C ATOM 650 CE LYS A 69 11.113 14.024 4.673 1.00 0.00 C ATOM 651 NZ LYS A 69 11.727 13.018 5.582 1.00 0.00 N ATOM 0 H LYS A 69 6.414 10.798 2.422 1.00 0.00 H new ATOM 0 HA LYS A 69 7.304 13.444 2.984 1.00 0.00 H new ATOM 0 HB2 LYS A 69 8.304 11.192 3.665 1.00 0.00 H new ATOM 0 HB3 LYS A 69 8.788 10.955 1.997 1.00 0.00 H new ATOM 0 HG2 LYS A 69 10.678 11.732 3.361 1.00 0.00 H new ATOM 0 HG3 LYS A 69 10.290 12.897 2.110 1.00 0.00 H new ATOM 0 HD2 LYS A 69 9.242 14.396 3.671 1.00 0.00 H new ATOM 0 HD3 LYS A 69 9.151 13.167 4.918 1.00 0.00 H new ATOM 0 HE2 LYS A 69 11.799 14.237 3.853 1.00 0.00 H new ATOM 0 HE3 LYS A 69 10.965 14.958 5.215 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 12.606 13.403 5.983 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 11.064 12.795 6.352 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 11.940 12.152 5.048 1.00 0.00 H new ATOM 665 N ASN A 70 7.537 12.546 -0.158 1.00 0.00 N ATOM 666 CA ASN A 70 7.641 13.025 -1.547 1.00 0.00 C ATOM 667 C ASN A 70 6.290 13.563 -2.059 1.00 0.00 C ATOM 668 O ASN A 70 5.261 12.866 -1.906 1.00 0.00 O ATOM 669 CB ASN A 70 8.184 11.889 -2.448 1.00 0.00 C ATOM 670 CG ASN A 70 9.662 11.559 -2.264 1.00 0.00 C ATOM 671 OD1 ASN A 70 10.433 12.265 -1.626 1.00 0.00 O ATOM 672 ND2 ASN A 70 10.114 10.466 -2.837 1.00 0.00 N ATOM 673 OXT ASN A 70 6.275 14.680 -2.627 1.00 0.00 O ATOM 0 H ASN A 70 7.275 11.562 -0.105 1.00 0.00 H new ATOM 0 HA ASN A 70 8.342 13.859 -1.581 1.00 0.00 H new ATOM 0 HB2 ASN A 70 7.601 10.988 -2.258 1.00 0.00 H new ATOM 0 HB3 ASN A 70 8.017 12.163 -3.490 1.00 0.00 H new ATOM 0 HD21 ASN A 70 11.098 10.213 -2.748 1.00 0.00 H new ATOM 0 HD22 ASN A 70 9.481 9.871 -3.371 1.00 0.00 H new TER 680 ASN A 70 HETATM 681 CA CA A 101 4.665 5.082 -5.532 1.00 0.00 CA