USER MOD reduce.3.24.130724 H: found=0, std=0, add=285, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 287 hydrogens (2 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 Set 1.1: A 13 THR OG1 : rot 180:sc= -0.0199 USER MOD Set 1.2: A 16 GLN : amide:sc= -0.187 K(o=-0.21,f=-1.7!) USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -0.193 K(o=-0.19,f=-4!) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.024 K(o=-0.024,f=-1.4!) USER MOD Single : A 30 MET CE :methyl 154:sc= -0.0134 (180deg=-0.294) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 9.538 -1.939 3.015 1.00 1.00 N ATOM 2 CA ALA A 1 11.014 -1.901 3.022 1.00 1.00 C ATOM 3 C ALA A 1 11.484 -0.501 3.431 1.00 1.00 C ATOM 4 O ALA A 1 11.611 0.363 2.565 1.00 1.00 O ATOM 5 CB ALA A 1 11.579 -2.337 1.661 1.00 1.00 C ATOM 0 H1 ALA A 1 9.216 -2.888 2.738 1.00 1.00 H new ATOM 0 H2 ALA A 1 9.180 -1.716 3.966 1.00 1.00 H new ATOM 0 H3 ALA A 1 9.176 -1.239 2.336 1.00 1.00 H new ATOM 0 HA ALA A 1 11.396 -2.611 3.755 1.00 1.00 H new ATOM 0 HB1 ALA A 1 12.668 -2.301 1.691 1.00 1.00 H new ATOM 0 HB2 ALA A 1 11.256 -3.355 1.442 1.00 1.00 H new ATOM 0 HB3 ALA A 1 11.215 -1.665 0.884 1.00 1.00 H new ATOM 13 N PRO A 2 11.653 -0.244 4.741 1.00 1.00 N ATOM 14 CA PRO A 2 12.179 1.022 5.239 1.00 1.00 C ATOM 15 C PRO A 2 13.691 1.123 5.007 1.00 1.00 C ATOM 16 O PRO A 2 14.357 0.117 4.764 1.00 1.00 O ATOM 17 CB PRO A 2 11.841 1.037 6.730 1.00 1.00 C ATOM 18 CG PRO A 2 11.726 -0.433 7.134 1.00 1.00 C ATOM 19 CD PRO A 2 11.454 -1.189 5.833 1.00 1.00 C ATOM 0 HA PRO A 2 11.743 1.875 4.719 1.00 1.00 H new ATOM 0 HB2 PRO A 2 12.617 1.543 7.304 1.00 1.00 H new ATOM 0 HB3 PRO A 2 10.909 1.570 6.916 1.00 1.00 H new ATOM 0 HG2 PRO A 2 12.643 -0.783 7.608 1.00 1.00 H new ATOM 0 HG3 PRO A 2 10.919 -0.582 7.851 1.00 1.00 H new ATOM 0 HD2 PRO A 2 12.127 -2.040 5.734 1.00 1.00 H new ATOM 0 HD3 PRO A 2 10.438 -1.583 5.821 1.00 1.00 H new ATOM 27 N LEU A 3 14.229 2.345 5.097 1.00 1.00 N ATOM 28 CA LEU A 3 15.654 2.643 4.942 1.00 1.00 C ATOM 29 C LEU A 3 15.923 4.077 5.427 1.00 1.00 C ATOM 30 O LEU A 3 15.430 5.013 4.802 1.00 1.00 O ATOM 31 CB LEU A 3 16.066 2.456 3.458 1.00 1.00 C ATOM 32 CG LEU A 3 17.400 1.724 3.232 1.00 1.00 C ATOM 33 CD1 LEU A 3 18.569 2.378 3.977 1.00 1.00 C ATOM 34 CD2 LEU A 3 17.313 0.239 3.608 1.00 1.00 C ATOM 0 H LEU A 3 13.668 3.176 5.285 1.00 1.00 H new ATOM 0 HA LEU A 3 16.253 1.959 5.543 1.00 1.00 H new ATOM 0 HB2 LEU A 3 15.277 1.905 2.946 1.00 1.00 H new ATOM 0 HB3 LEU A 3 16.125 3.438 2.988 1.00 1.00 H new ATOM 0 HG LEU A 3 17.596 1.804 2.163 1.00 1.00 H new ATOM 0 HD11 LEU A 3 19.484 1.819 3.781 1.00 1.00 H new ATOM 0 HD12 LEU A 3 18.690 3.405 3.633 1.00 1.00 H new ATOM 0 HD13 LEU A 3 18.365 2.375 5.048 1.00 1.00 H new ATOM 0 HD21 LEU A 3 18.277 -0.238 3.432 1.00 1.00 H new ATOM 0 HD22 LEU A 3 17.048 0.145 4.661 1.00 1.00 H new ATOM 0 HD23 LEU A 3 16.551 -0.247 2.998 1.00 1.00 H new ATOM 46 N GLU A 4 16.650 4.229 6.546 1.00 1.00 N ATOM 47 CA GLU A 4 16.978 5.506 7.215 1.00 1.00 C ATOM 48 C GLU A 4 15.832 6.545 7.156 1.00 1.00 C ATOM 49 O GLU A 4 15.889 7.497 6.371 1.00 1.00 O ATOM 50 CB GLU A 4 18.310 6.089 6.696 1.00 1.00 C ATOM 51 CG GLU A 4 19.548 5.276 7.110 1.00 1.00 C ATOM 52 CD GLU A 4 20.795 6.173 7.255 1.00 1.00 C ATOM 53 OE1 GLU A 4 21.263 6.769 6.250 1.00 1.00 O ATOM 54 OE2 GLU A 4 21.277 6.299 8.399 1.00 1.00 O ATOM 0 H GLU A 4 17.046 3.427 7.036 1.00 1.00 H new ATOM 0 HA GLU A 4 17.105 5.270 8.271 1.00 1.00 H new ATOM 0 HB2 GLU A 4 18.271 6.146 5.608 1.00 1.00 H new ATOM 0 HB3 GLU A 4 18.417 7.109 7.065 1.00 1.00 H new ATOM 0 HG2 GLU A 4 19.352 4.769 8.055 1.00 1.00 H new ATOM 0 HG3 GLU A 4 19.741 4.502 6.367 1.00 1.00 H new ATOM 61 N PRO A 5 14.768 6.376 7.971 1.00 1.00 N ATOM 62 CA PRO A 5 13.635 7.287 7.949 1.00 1.00 C ATOM 63 C PRO A 5 14.015 8.648 8.544 1.00 1.00 C ATOM 64 O PRO A 5 14.849 8.759 9.443 1.00 1.00 O ATOM 65 CB PRO A 5 12.527 6.599 8.751 1.00 1.00 C ATOM 66 CG PRO A 5 13.270 5.665 9.706 1.00 1.00 C ATOM 67 CD PRO A 5 14.624 5.399 9.041 1.00 1.00 C ATOM 0 HA PRO A 5 13.302 7.494 6.932 1.00 1.00 H new ATOM 0 HB2 PRO A 5 11.922 7.324 9.295 1.00 1.00 H new ATOM 0 HB3 PRO A 5 11.851 6.045 8.100 1.00 1.00 H new ATOM 0 HG2 PRO A 5 13.397 6.125 10.686 1.00 1.00 H new ATOM 0 HG3 PRO A 5 12.718 4.738 9.858 1.00 1.00 H new ATOM 0 HD2 PRO A 5 15.435 5.495 9.763 1.00 1.00 H new ATOM 0 HD3 PRO A 5 14.668 4.384 8.646 1.00 1.00 H new ATOM 75 N GLU A 6 13.338 9.690 8.067 1.00 1.00 N ATOM 76 CA GLU A 6 13.510 11.072 8.502 1.00 1.00 C ATOM 77 C GLU A 6 12.152 11.744 8.373 1.00 1.00 C ATOM 78 O GLU A 6 11.609 11.729 7.274 1.00 1.00 O ATOM 79 CB GLU A 6 14.573 11.781 7.636 1.00 1.00 C ATOM 80 CG GLU A 6 15.104 13.070 8.303 1.00 1.00 C ATOM 81 CD GLU A 6 14.790 14.416 7.619 1.00 1.00 C ATOM 82 OE1 GLU A 6 13.734 14.541 6.955 1.00 1.00 O ATOM 83 OE2 GLU A 6 15.616 15.343 7.835 1.00 1.00 O ATOM 0 H GLU A 6 12.629 9.590 7.341 1.00 1.00 H new ATOM 0 HA GLU A 6 13.862 11.122 9.532 1.00 1.00 H new ATOM 0 HB2 GLU A 6 15.404 11.100 7.453 1.00 1.00 H new ATOM 0 HB3 GLU A 6 14.143 12.027 6.665 1.00 1.00 H new ATOM 0 HG2 GLU A 6 14.708 13.110 9.318 1.00 1.00 H new ATOM 0 HG3 GLU A 6 16.187 12.982 8.387 1.00 1.00 H new ATOM 90 N TYR A 7 11.594 12.239 9.489 1.00 1.00 N ATOM 91 CA TYR A 7 10.318 12.964 9.586 1.00 1.00 C ATOM 92 C TYR A 7 10.183 14.016 8.466 1.00 1.00 C ATOM 93 O TYR A 7 10.688 15.133 8.620 1.00 1.00 O ATOM 94 CB TYR A 7 10.199 13.597 10.992 1.00 1.00 C ATOM 95 CG TYR A 7 9.231 12.920 11.946 1.00 1.00 C ATOM 96 CD1 TYR A 7 9.268 11.524 12.137 1.00 1.00 C ATOM 97 CD2 TYR A 7 8.301 13.702 12.664 1.00 1.00 C ATOM 98 CE1 TYR A 7 8.372 10.912 13.033 1.00 1.00 C ATOM 99 CE2 TYR A 7 7.415 13.095 13.574 1.00 1.00 C ATOM 100 CZ TYR A 7 7.450 11.695 13.757 1.00 1.00 C ATOM 101 OH TYR A 7 6.629 11.092 14.656 1.00 1.00 O ATOM 0 H TYR A 7 12.046 12.138 10.398 1.00 1.00 H new ATOM 0 HA TYR A 7 9.495 12.263 9.449 1.00 1.00 H new ATOM 0 HB2 TYR A 7 11.187 13.602 11.451 1.00 1.00 H new ATOM 0 HB3 TYR A 7 9.896 14.638 10.876 1.00 1.00 H new ATOM 0 HD1 TYR A 7 9.984 10.924 11.596 1.00 1.00 H new ATOM 0 HD2 TYR A 7 8.269 14.771 12.515 1.00 1.00 H new ATOM 0 HE1 TYR A 7 8.391 9.840 13.166 1.00 1.00 H new ATOM 0 HE2 TYR A 7 6.712 13.697 14.130 1.00 1.00 H new ATOM 0 HH TYR A 7 6.052 11.765 15.075 1.00 1.00 H new ATOM 111 N PRO A 8 9.531 13.681 7.333 1.00 1.00 N ATOM 112 CA PRO A 8 9.420 14.602 6.215 1.00 1.00 C ATOM 113 C PRO A 8 8.303 15.617 6.496 1.00 1.00 C ATOM 114 O PRO A 8 7.528 15.444 7.440 1.00 1.00 O ATOM 115 CB PRO A 8 9.150 13.715 5.001 1.00 1.00 C ATOM 116 CG PRO A 8 8.403 12.514 5.575 1.00 1.00 C ATOM 117 CD PRO A 8 8.756 12.471 7.061 1.00 1.00 C ATOM 0 HA PRO A 8 10.315 15.200 6.044 1.00 1.00 H new ATOM 0 HB2 PRO A 8 8.552 14.235 4.252 1.00 1.00 H new ATOM 0 HB3 PRO A 8 10.077 13.412 4.515 1.00 1.00 H new ATOM 0 HG2 PRO A 8 7.327 12.619 5.432 1.00 1.00 H new ATOM 0 HG3 PRO A 8 8.703 11.593 5.076 1.00 1.00 H new ATOM 0 HD2 PRO A 8 7.855 12.440 7.674 1.00 1.00 H new ATOM 0 HD3 PRO A 8 9.334 11.578 7.298 1.00 1.00 H new ATOM 125 N GLY A 9 8.238 16.673 5.674 1.00 1.00 N ATOM 126 CA GLY A 9 7.381 17.849 5.862 1.00 1.00 C ATOM 127 C GLY A 9 5.966 17.524 6.353 1.00 1.00 C ATOM 128 O GLY A 9 5.639 17.771 7.515 1.00 1.00 O ATOM 0 H GLY A 9 8.803 16.733 4.827 1.00 1.00 H new ATOM 0 HA2 GLY A 9 7.856 18.520 6.577 1.00 1.00 H new ATOM 0 HA3 GLY A 9 7.311 18.388 4.917 1.00 1.00 H new ATOM 132 N ASP A 10 5.132 16.990 5.455 1.00 1.00 N ATOM 133 CA ASP A 10 3.707 16.734 5.681 1.00 1.00 C ATOM 134 C ASP A 10 3.170 15.579 4.813 1.00 1.00 C ATOM 135 O ASP A 10 2.239 15.714 4.020 1.00 1.00 O ATOM 136 CB ASP A 10 2.915 18.042 5.498 1.00 1.00 C ATOM 137 CG ASP A 10 3.345 18.901 4.281 1.00 1.00 C ATOM 138 OD1 ASP A 10 3.838 18.355 3.260 1.00 1.00 O ATOM 139 OD2 ASP A 10 3.270 20.146 4.400 1.00 1.00 O ATOM 0 H ASP A 10 5.440 16.716 4.522 1.00 1.00 H new ATOM 0 HA ASP A 10 3.572 16.396 6.709 1.00 1.00 H new ATOM 0 HB2 ASP A 10 1.857 17.798 5.397 1.00 1.00 H new ATOM 0 HB3 ASP A 10 3.018 18.642 6.402 1.00 1.00 H new ATOM 144 N ASN A 11 3.766 14.400 4.989 1.00 1.00 N ATOM 145 CA ASN A 11 3.460 13.186 4.243 1.00 1.00 C ATOM 146 C ASN A 11 3.959 11.981 5.045 1.00 1.00 C ATOM 147 O ASN A 11 5.160 11.841 5.251 1.00 1.00 O ATOM 148 CB ASN A 11 4.066 13.271 2.819 1.00 1.00 C ATOM 149 CG ASN A 11 5.564 13.584 2.722 1.00 1.00 C ATOM 150 OD1 ASN A 11 6.154 14.302 3.515 1.00 1.00 O ATOM 151 ND2 ASN A 11 6.229 13.105 1.688 1.00 1.00 N ATOM 0 H ASN A 11 4.502 14.262 5.681 1.00 1.00 H new ATOM 0 HA ASN A 11 2.385 13.069 4.107 1.00 1.00 H new ATOM 0 HB2 ASN A 11 3.884 12.322 2.315 1.00 1.00 H new ATOM 0 HB3 ASN A 11 3.523 14.036 2.264 1.00 1.00 H new ATOM 0 HD21 ASN A 11 7.215 13.336 1.564 1.00 1.00 H new ATOM 0 HD22 ASN A 11 5.757 12.503 1.013 1.00 1.00 H new ATOM 158 N ALA A 12 3.060 11.120 5.539 1.00 1.00 N ATOM 159 CA ALA A 12 3.475 9.855 6.150 1.00 1.00 C ATOM 160 C ALA A 12 4.441 9.112 5.212 1.00 1.00 C ATOM 161 O ALA A 12 4.232 9.072 3.998 1.00 1.00 O ATOM 162 CB ALA A 12 2.251 9.001 6.512 1.00 1.00 C ATOM 0 H ALA A 12 2.052 11.275 5.527 1.00 1.00 H new ATOM 0 HA ALA A 12 4.006 10.061 7.079 1.00 1.00 H new ATOM 0 HB1 ALA A 12 2.581 8.066 6.964 1.00 1.00 H new ATOM 0 HB2 ALA A 12 1.624 9.545 7.219 1.00 1.00 H new ATOM 0 HB3 ALA A 12 1.678 8.785 5.610 1.00 1.00 H new ATOM 168 N THR A 13 5.510 8.565 5.802 1.00 1.00 N ATOM 169 CA THR A 13 6.614 7.896 5.104 1.00 1.00 C ATOM 170 C THR A 13 6.124 6.936 4.006 1.00 1.00 C ATOM 171 O THR A 13 5.073 6.304 4.158 1.00 1.00 O ATOM 172 CB THR A 13 7.486 7.124 6.108 1.00 1.00 C ATOM 173 OG1 THR A 13 6.702 6.185 6.805 1.00 1.00 O ATOM 174 CG2 THR A 13 8.179 8.022 7.132 1.00 1.00 C ATOM 0 H THR A 13 5.635 8.576 6.814 1.00 1.00 H new ATOM 0 HA THR A 13 7.201 8.677 4.620 1.00 1.00 H new ATOM 0 HB THR A 13 8.260 6.636 5.516 1.00 1.00 H new ATOM 0 HG1 THR A 13 7.265 5.696 7.441 1.00 1.00 H new ATOM 0 HG21 THR A 13 8.776 7.410 7.808 1.00 1.00 H new ATOM 0 HG22 THR A 13 8.827 8.730 6.615 1.00 1.00 H new ATOM 0 HG23 THR A 13 7.429 8.567 7.704 1.00 1.00 H new ATOM 182 N PRO A 14 6.884 6.750 2.907 1.00 1.00 N ATOM 183 CA PRO A 14 6.423 5.927 1.791 1.00 1.00 C ATOM 184 C PRO A 14 6.305 4.435 2.157 1.00 1.00 C ATOM 185 O PRO A 14 5.662 3.681 1.433 1.00 1.00 O ATOM 186 CB PRO A 14 7.391 6.207 0.637 1.00 1.00 C ATOM 187 CG PRO A 14 8.666 6.734 1.299 1.00 1.00 C ATOM 188 CD PRO A 14 8.226 7.265 2.665 1.00 1.00 C ATOM 0 HA PRO A 14 5.405 6.187 1.501 1.00 1.00 H new ATOM 0 HB2 PRO A 14 7.591 5.302 0.063 1.00 1.00 H new ATOM 0 HB3 PRO A 14 6.976 6.939 -0.056 1.00 1.00 H new ATOM 0 HG2 PRO A 14 9.409 5.943 1.406 1.00 1.00 H new ATOM 0 HG3 PRO A 14 9.123 7.522 0.700 1.00 1.00 H new ATOM 0 HD2 PRO A 14 8.912 6.937 3.446 1.00 1.00 H new ATOM 0 HD3 PRO A 14 8.229 8.355 2.675 1.00 1.00 H new ATOM 196 N GLU A 15 6.845 4.015 3.311 1.00 1.00 N ATOM 197 CA GLU A 15 6.625 2.689 3.894 1.00 1.00 C ATOM 198 C GLU A 15 5.215 2.506 4.498 1.00 1.00 C ATOM 199 O GLU A 15 4.783 1.370 4.681 1.00 1.00 O ATOM 200 CB GLU A 15 7.721 2.378 4.937 1.00 1.00 C ATOM 201 CG GLU A 15 7.701 3.324 6.148 1.00 1.00 C ATOM 202 CD GLU A 15 8.529 2.832 7.344 1.00 1.00 C ATOM 203 OE1 GLU A 15 8.114 1.832 7.982 1.00 1.00 O ATOM 204 OE2 GLU A 15 9.565 3.478 7.624 1.00 1.00 O ATOM 0 H GLU A 15 7.459 4.603 3.875 1.00 1.00 H new ATOM 0 HA GLU A 15 6.690 1.972 3.075 1.00 1.00 H new ATOM 0 HB2 GLU A 15 7.599 1.352 5.285 1.00 1.00 H new ATOM 0 HB3 GLU A 15 8.697 2.438 4.455 1.00 1.00 H new ATOM 0 HG2 GLU A 15 8.075 4.300 5.839 1.00 1.00 H new ATOM 0 HG3 GLU A 15 6.669 3.465 6.468 1.00 1.00 H new ATOM 211 N GLN A 16 4.478 3.590 4.782 1.00 1.00 N ATOM 212 CA GLN A 16 3.160 3.522 5.418 1.00 1.00 C ATOM 213 C GLN A 16 2.086 3.120 4.401 1.00 1.00 C ATOM 214 O GLN A 16 1.390 2.120 4.574 1.00 1.00 O ATOM 215 CB GLN A 16 2.841 4.874 6.088 1.00 1.00 C ATOM 216 CG GLN A 16 1.957 4.717 7.344 1.00 1.00 C ATOM 217 CD GLN A 16 2.516 5.387 8.606 1.00 1.00 C ATOM 218 OE1 GLN A 16 3.648 5.842 8.688 1.00 1.00 O ATOM 219 NE2 GLN A 16 1.727 5.460 9.661 1.00 1.00 N ATOM 0 H GLN A 16 4.783 4.541 4.575 1.00 1.00 H new ATOM 0 HA GLN A 16 3.169 2.753 6.190 1.00 1.00 H new ATOM 0 HB2 GLN A 16 3.773 5.368 6.363 1.00 1.00 H new ATOM 0 HB3 GLN A 16 2.336 5.521 5.371 1.00 1.00 H new ATOM 0 HG2 GLN A 16 0.972 5.133 7.133 1.00 1.00 H new ATOM 0 HG3 GLN A 16 1.818 3.655 7.544 1.00 1.00 H new ATOM 0 HE21 GLN A 16 0.779 5.087 9.615 1.00 1.00 H new ATOM 0 HE22 GLN A 16 2.065 5.889 10.522 1.00 1.00 H new ATOM 228 N MET A 17 1.979 3.881 3.304 1.00 1.00 N ATOM 229 CA MET A 17 1.078 3.579 2.189 1.00 1.00 C ATOM 230 C MET A 17 1.469 2.294 1.447 1.00 1.00 C ATOM 231 O MET A 17 0.600 1.647 0.867 1.00 1.00 O ATOM 232 CB MET A 17 1.012 4.787 1.233 1.00 1.00 C ATOM 233 CG MET A 17 -0.411 5.349 1.143 1.00 1.00 C ATOM 234 SD MET A 17 -1.460 4.532 -0.092 1.00 1.00 S ATOM 235 CE MET A 17 -3.087 4.751 0.673 1.00 1.00 C ATOM 0 H MET A 17 2.523 4.733 3.166 1.00 1.00 H new ATOM 0 HA MET A 17 0.085 3.396 2.600 1.00 1.00 H new ATOM 0 HB2 MET A 17 1.691 5.566 1.580 1.00 1.00 H new ATOM 0 HB3 MET A 17 1.350 4.487 0.241 1.00 1.00 H new ATOM 0 HG2 MET A 17 -0.886 5.262 2.120 1.00 1.00 H new ATOM 0 HG3 MET A 17 -0.355 6.412 0.909 1.00 1.00 H new ATOM 0 HE1 MET A 17 -3.851 4.303 0.038 1.00 1.00 H new ATOM 0 HE2 MET A 17 -3.098 4.268 1.650 1.00 1.00 H new ATOM 0 HE3 MET A 17 -3.293 5.815 0.792 1.00 1.00 H new ATOM 245 N ALA A 18 2.740 1.871 1.528 1.00 1.00 N ATOM 246 CA ALA A 18 3.204 0.598 0.984 1.00 1.00 C ATOM 247 C ALA A 18 2.409 -0.598 1.535 1.00 1.00 C ATOM 248 O ALA A 18 2.086 -1.506 0.770 1.00 1.00 O ATOM 249 CB ALA A 18 4.703 0.446 1.261 1.00 1.00 C ATOM 0 H ALA A 18 3.477 2.413 1.979 1.00 1.00 H new ATOM 0 HA ALA A 18 3.034 0.604 -0.093 1.00 1.00 H new ATOM 0 HB1 ALA A 18 5.053 -0.504 0.856 1.00 1.00 H new ATOM 0 HB2 ALA A 18 5.245 1.264 0.788 1.00 1.00 H new ATOM 0 HB3 ALA A 18 4.878 0.469 2.337 1.00 1.00 H new ATOM 255 N GLN A 19 2.050 -0.579 2.828 1.00 1.00 N ATOM 256 CA GLN A 19 1.204 -1.593 3.466 1.00 1.00 C ATOM 257 C GLN A 19 -0.184 -1.644 2.807 1.00 1.00 C ATOM 258 O GLN A 19 -0.579 -2.683 2.281 1.00 1.00 O ATOM 259 CB GLN A 19 1.134 -1.322 4.987 1.00 1.00 C ATOM 260 CG GLN A 19 1.853 -2.389 5.831 1.00 1.00 C ATOM 261 CD GLN A 19 0.888 -3.445 6.361 1.00 1.00 C ATOM 262 OE1 GLN A 19 0.417 -4.306 5.637 1.00 1.00 O ATOM 263 NE2 GLN A 19 0.560 -3.407 7.641 1.00 1.00 N ATOM 0 H GLN A 19 2.347 0.157 3.469 1.00 1.00 H new ATOM 0 HA GLN A 19 1.644 -2.580 3.324 1.00 1.00 H new ATOM 0 HB2 GLN A 19 1.574 -0.347 5.196 1.00 1.00 H new ATOM 0 HB3 GLN A 19 0.089 -1.272 5.292 1.00 1.00 H new ATOM 0 HG2 GLN A 19 2.622 -2.871 5.227 1.00 1.00 H new ATOM 0 HG3 GLN A 19 2.360 -1.908 6.668 1.00 1.00 H new ATOM 0 HE21 GLN A 19 0.954 -2.687 8.247 1.00 1.00 H new ATOM 0 HE22 GLN A 19 -0.087 -4.097 8.023 1.00 1.00 H new ATOM 272 N TYR A 20 -0.898 -0.511 2.769 1.00 1.00 N ATOM 273 CA TYR A 20 -2.208 -0.380 2.119 1.00 1.00 C ATOM 274 C TYR A 20 -2.189 -0.749 0.626 1.00 1.00 C ATOM 275 O TYR A 20 -3.091 -1.433 0.143 1.00 1.00 O ATOM 276 CB TYR A 20 -2.716 1.059 2.284 1.00 1.00 C ATOM 277 CG TYR A 20 -3.598 1.279 3.495 1.00 1.00 C ATOM 278 CD1 TYR A 20 -4.922 0.798 3.476 1.00 1.00 C ATOM 279 CD2 TYR A 20 -3.119 1.989 4.614 1.00 1.00 C ATOM 280 CE1 TYR A 20 -5.784 1.054 4.557 1.00 1.00 C ATOM 281 CE2 TYR A 20 -3.980 2.253 5.697 1.00 1.00 C ATOM 282 CZ TYR A 20 -5.317 1.798 5.664 1.00 1.00 C ATOM 283 OH TYR A 20 -6.166 2.097 6.683 1.00 1.00 O ATOM 0 H TYR A 20 -0.575 0.356 3.197 1.00 1.00 H new ATOM 0 HA TYR A 20 -2.876 -1.089 2.609 1.00 1.00 H new ATOM 0 HB2 TYR A 20 -1.858 1.728 2.349 1.00 1.00 H new ATOM 0 HB3 TYR A 20 -3.272 1.339 1.389 1.00 1.00 H new ATOM 0 HD1 TYR A 20 -5.276 0.231 2.628 1.00 1.00 H new ATOM 0 HD2 TYR A 20 -2.095 2.330 4.641 1.00 1.00 H new ATOM 0 HE1 TYR A 20 -6.798 0.684 4.541 1.00 1.00 H new ATOM 0 HE2 TYR A 20 -3.618 2.803 6.553 1.00 1.00 H new ATOM 0 HH TYR A 20 -5.688 2.612 7.366 1.00 1.00 H new ATOM 293 N ALA A 21 -1.172 -0.304 -0.116 1.00 1.00 N ATOM 294 CA ALA A 21 -0.990 -0.657 -1.520 1.00 1.00 C ATOM 295 C ALA A 21 -0.849 -2.180 -1.705 1.00 1.00 C ATOM 296 O ALA A 21 -1.492 -2.761 -2.583 1.00 1.00 O ATOM 297 CB ALA A 21 0.229 0.103 -2.052 1.00 1.00 C ATOM 0 H ALA A 21 -0.448 0.316 0.247 1.00 1.00 H new ATOM 0 HA ALA A 21 -1.871 -0.367 -2.092 1.00 1.00 H new ATOM 0 HB1 ALA A 21 0.384 -0.147 -3.102 1.00 1.00 H new ATOM 0 HB2 ALA A 21 0.060 1.175 -1.955 1.00 1.00 H new ATOM 0 HB3 ALA A 21 1.112 -0.178 -1.478 1.00 1.00 H new ATOM 303 N ALA A 22 -0.053 -2.838 -0.849 1.00 1.00 N ATOM 304 CA ALA A 22 0.013 -4.296 -0.805 1.00 1.00 C ATOM 305 C ALA A 22 -1.336 -4.927 -0.415 1.00 1.00 C ATOM 306 O ALA A 22 -1.742 -5.886 -1.067 1.00 1.00 O ATOM 307 CB ALA A 22 1.156 -4.758 0.113 1.00 1.00 C ATOM 0 H ALA A 22 0.556 -2.374 -0.175 1.00 1.00 H new ATOM 0 HA ALA A 22 0.231 -4.650 -1.813 1.00 1.00 H new ATOM 0 HB1 ALA A 22 1.189 -5.847 0.133 1.00 1.00 H new ATOM 0 HB2 ALA A 22 2.104 -4.373 -0.264 1.00 1.00 H new ATOM 0 HB3 ALA A 22 0.987 -4.382 1.122 1.00 1.00 H new ATOM 313 N GLU A 23 -2.047 -4.384 0.586 1.00 1.00 N ATOM 314 CA GLU A 23 -3.393 -4.813 1.004 1.00 1.00 C ATOM 315 C GLU A 23 -4.375 -4.826 -0.185 1.00 1.00 C ATOM 316 O GLU A 23 -5.085 -5.810 -0.413 1.00 1.00 O ATOM 317 CB GLU A 23 -3.911 -3.907 2.138 1.00 1.00 C ATOM 318 CG GLU A 23 -5.111 -4.493 2.893 1.00 1.00 C ATOM 319 CD GLU A 23 -4.657 -5.367 4.065 1.00 1.00 C ATOM 320 OE1 GLU A 23 -4.285 -4.774 5.113 1.00 1.00 O ATOM 321 OE2 GLU A 23 -4.683 -6.607 3.882 1.00 1.00 O ATOM 0 H GLU A 23 -1.690 -3.609 1.145 1.00 1.00 H new ATOM 0 HA GLU A 23 -3.323 -5.834 1.378 1.00 1.00 H new ATOM 0 HB2 GLU A 23 -3.101 -3.725 2.845 1.00 1.00 H new ATOM 0 HB3 GLU A 23 -4.192 -2.941 1.720 1.00 1.00 H new ATOM 0 HG2 GLU A 23 -5.741 -3.684 3.262 1.00 1.00 H new ATOM 0 HG3 GLU A 23 -5.720 -5.085 2.210 1.00 1.00 H new ATOM 328 N LEU A 24 -4.371 -3.760 -0.998 1.00 1.00 N ATOM 329 CA LEU A 24 -5.193 -3.670 -2.203 1.00 1.00 C ATOM 330 C LEU A 24 -4.868 -4.772 -3.221 1.00 1.00 C ATOM 331 O LEU A 24 -5.788 -5.402 -3.743 1.00 1.00 O ATOM 332 CB LEU A 24 -5.046 -2.279 -2.832 1.00 1.00 C ATOM 333 CG LEU A 24 -6.001 -2.124 -4.036 1.00 1.00 C ATOM 334 CD1 LEU A 24 -7.028 -1.022 -3.806 1.00 1.00 C ATOM 335 CD2 LEU A 24 -5.229 -1.877 -5.334 1.00 1.00 C ATOM 0 H LEU A 24 -3.794 -2.935 -0.834 1.00 1.00 H new ATOM 0 HA LEU A 24 -6.231 -3.822 -1.906 1.00 1.00 H new ATOM 0 HB2 LEU A 24 -5.263 -1.513 -2.088 1.00 1.00 H new ATOM 0 HB3 LEU A 24 -4.016 -2.127 -3.156 1.00 1.00 H new ATOM 0 HG LEU A 24 -6.540 -3.066 -4.135 1.00 1.00 H new ATOM 0 HD11 LEU A 24 -7.680 -0.945 -4.676 1.00 1.00 H new ATOM 0 HD12 LEU A 24 -7.624 -1.259 -2.925 1.00 1.00 H new ATOM 0 HD13 LEU A 24 -6.515 -0.073 -3.652 1.00 1.00 H new ATOM 0 HD21 LEU A 24 -5.931 -1.773 -6.161 1.00 1.00 H new ATOM 0 HD22 LEU A 24 -4.641 -0.964 -5.240 1.00 1.00 H new ATOM 0 HD23 LEU A 24 -4.564 -2.718 -5.527 1.00 1.00 H new ATOM 347 N ARG A 25 -3.581 -5.048 -3.486 1.00 1.00 N ATOM 348 CA ARG A 25 -3.176 -6.180 -4.340 1.00 1.00 C ATOM 349 C ARG A 25 -3.840 -7.488 -3.895 1.00 1.00 C ATOM 350 O ARG A 25 -4.222 -8.298 -4.735 1.00 1.00 O ATOM 351 CB ARG A 25 -1.636 -6.274 -4.405 1.00 1.00 C ATOM 352 CG ARG A 25 -1.096 -7.617 -4.934 1.00 1.00 C ATOM 353 CD ARG A 25 -0.847 -8.643 -3.808 1.00 1.00 C ATOM 354 NE ARG A 25 -0.640 -10.005 -4.337 1.00 1.00 N ATOM 355 CZ ARG A 25 0.436 -10.467 -4.963 1.00 1.00 C ATOM 356 NH1 ARG A 25 1.495 -9.714 -5.139 1.00 1.00 N ATOM 357 NH2 ARG A 25 0.470 -11.698 -5.419 1.00 1.00 N ATOM 0 H ARG A 25 -2.800 -4.502 -3.121 1.00 1.00 H new ATOM 0 HA ARG A 25 -3.531 -6.000 -5.355 1.00 1.00 H new ATOM 0 HB2 ARG A 25 -1.263 -5.472 -5.041 1.00 1.00 H new ATOM 0 HB3 ARG A 25 -1.232 -6.103 -3.407 1.00 1.00 H new ATOM 0 HG2 ARG A 25 -1.806 -8.033 -5.649 1.00 1.00 H new ATOM 0 HG3 ARG A 25 -0.165 -7.443 -5.474 1.00 1.00 H new ATOM 0 HD2 ARG A 25 0.027 -8.342 -3.230 1.00 1.00 H new ATOM 0 HD3 ARG A 25 -1.696 -8.645 -3.125 1.00 1.00 H new ATOM 0 HE ARG A 25 -1.408 -10.664 -4.208 1.00 1.00 H new ATOM 0 HH11 ARG A 25 1.502 -8.755 -4.792 1.00 1.00 H new ATOM 0 HH12 ARG A 25 2.312 -10.088 -5.622 1.00 1.00 H new ATOM 0 HH21 ARG A 25 -0.336 -12.311 -5.294 1.00 1.00 H new ATOM 0 HH22 ARG A 25 1.302 -12.042 -5.898 1.00 1.00 H new ATOM 371 N ARG A 26 -3.996 -7.698 -2.582 1.00 1.00 N ATOM 372 CA ARG A 26 -4.648 -8.893 -2.025 1.00 1.00 C ATOM 373 C ARG A 26 -6.142 -8.856 -2.319 1.00 1.00 C ATOM 374 O ARG A 26 -6.691 -9.845 -2.803 1.00 1.00 O ATOM 375 CB ARG A 26 -4.397 -9.055 -0.513 1.00 1.00 C ATOM 376 CG ARG A 26 -3.064 -8.456 -0.063 1.00 1.00 C ATOM 377 CD ARG A 26 -2.598 -8.915 1.313 1.00 1.00 C ATOM 378 NE ARG A 26 -1.493 -9.873 1.164 1.00 1.00 N ATOM 379 CZ ARG A 26 -1.014 -10.691 2.087 1.00 1.00 C ATOM 380 NH1 ARG A 26 -1.535 -10.756 3.289 1.00 1.00 N ATOM 381 NH2 ARG A 26 0.014 -11.454 1.800 1.00 1.00 N ATOM 0 H ARG A 26 -3.672 -7.041 -1.872 1.00 1.00 H new ATOM 0 HA ARG A 26 -4.203 -9.761 -2.511 1.00 1.00 H new ATOM 0 HB2 ARG A 26 -5.208 -8.578 0.038 1.00 1.00 H new ATOM 0 HB3 ARG A 26 -4.418 -10.115 -0.258 1.00 1.00 H new ATOM 0 HG2 ARG A 26 -2.299 -8.712 -0.796 1.00 1.00 H new ATOM 0 HG3 ARG A 26 -3.151 -7.369 -0.060 1.00 1.00 H new ATOM 0 HD2 ARG A 26 -2.273 -8.058 1.903 1.00 1.00 H new ATOM 0 HD3 ARG A 26 -3.424 -9.378 1.852 1.00 1.00 H new ATOM 0 HE ARG A 26 -1.046 -9.911 0.248 1.00 1.00 H new ATOM 0 HH11 ARG A 26 -2.331 -10.166 3.533 1.00 1.00 H new ATOM 0 HH12 ARG A 26 -1.144 -11.396 3.980 1.00 1.00 H new ATOM 0 HH21 ARG A 26 0.436 -11.413 0.872 1.00 1.00 H new ATOM 0 HH22 ARG A 26 0.391 -12.088 2.504 1.00 1.00 H new ATOM 395 N TYR A 27 -6.765 -7.692 -2.093 1.00 1.00 N ATOM 396 CA TYR A 27 -8.169 -7.422 -2.400 1.00 1.00 C ATOM 397 C TYR A 27 -8.541 -7.922 -3.794 1.00 1.00 C ATOM 398 O TYR A 27 -9.562 -8.573 -3.929 1.00 1.00 O ATOM 399 CB TYR A 27 -8.484 -5.925 -2.264 1.00 1.00 C ATOM 400 CG TYR A 27 -9.920 -5.629 -1.880 1.00 1.00 C ATOM 401 CD1 TYR A 27 -10.957 -5.733 -2.831 1.00 1.00 C ATOM 402 CD2 TYR A 27 -10.216 -5.247 -0.558 1.00 1.00 C ATOM 403 CE1 TYR A 27 -12.287 -5.458 -2.460 1.00 1.00 C ATOM 404 CE2 TYR A 27 -11.542 -4.965 -0.183 1.00 1.00 C ATOM 405 CZ TYR A 27 -12.581 -5.071 -1.132 1.00 1.00 C ATOM 406 OH TYR A 27 -13.862 -4.804 -0.762 1.00 1.00 O ATOM 0 H TYR A 27 -6.289 -6.891 -1.679 1.00 1.00 H new ATOM 0 HA TYR A 27 -8.773 -7.968 -1.675 1.00 1.00 H new ATOM 0 HB2 TYR A 27 -7.822 -5.492 -1.515 1.00 1.00 H new ATOM 0 HB3 TYR A 27 -8.262 -5.430 -3.210 1.00 1.00 H new ATOM 0 HD1 TYR A 27 -10.730 -6.024 -3.846 1.00 1.00 H new ATOM 0 HD2 TYR A 27 -9.423 -5.170 0.171 1.00 1.00 H new ATOM 0 HE1 TYR A 27 -13.081 -5.542 -3.188 1.00 1.00 H new ATOM 0 HE2 TYR A 27 -11.765 -4.667 0.831 1.00 1.00 H new ATOM 0 HH TYR A 27 -13.884 -4.554 0.185 1.00 1.00 H new ATOM 416 N ILE A 28 -7.696 -7.683 -4.807 1.00 1.00 N ATOM 417 CA ILE A 28 -7.905 -8.123 -6.197 1.00 1.00 C ATOM 418 C ILE A 28 -8.140 -9.630 -6.300 1.00 1.00 C ATOM 419 O ILE A 28 -9.105 -10.058 -6.933 1.00 1.00 O ATOM 420 CB ILE A 28 -6.718 -7.675 -7.083 1.00 1.00 C ATOM 421 CG1 ILE A 28 -6.494 -6.144 -7.041 1.00 1.00 C ATOM 422 CG2 ILE A 28 -6.793 -8.228 -8.524 1.00 1.00 C ATOM 423 CD1 ILE A 28 -7.755 -5.280 -6.914 1.00 1.00 C ATOM 0 H ILE A 28 -6.826 -7.166 -4.681 1.00 1.00 H new ATOM 0 HA ILE A 28 -8.814 -7.645 -6.563 1.00 1.00 H new ATOM 0 HB ILE A 28 -5.830 -8.127 -6.642 1.00 1.00 H new ATOM 0 HG12 ILE A 28 -5.837 -5.917 -6.202 1.00 1.00 H new ATOM 0 HG13 ILE A 28 -5.966 -5.850 -7.948 1.00 1.00 H new ATOM 0 HG21 ILE A 28 -5.932 -7.877 -9.093 1.00 1.00 H new ATOM 0 HG22 ILE A 28 -6.790 -9.318 -8.496 1.00 1.00 H new ATOM 0 HG23 ILE A 28 -7.709 -7.879 -9.000 1.00 1.00 H new ATOM 0 HD11 ILE A 28 -7.474 -4.227 -6.895 1.00 1.00 H new ATOM 0 HD12 ILE A 28 -8.410 -5.465 -7.765 1.00 1.00 H new ATOM 0 HD13 ILE A 28 -8.278 -5.533 -5.992 1.00 1.00 H new ATOM 435 N ASN A 29 -7.288 -10.431 -5.654 1.00 1.00 N ATOM 436 CA ASN A 29 -7.462 -11.878 -5.571 1.00 1.00 C ATOM 437 C ASN A 29 -8.804 -12.222 -4.889 1.00 1.00 C ATOM 438 O ASN A 29 -9.598 -12.985 -5.436 1.00 1.00 O ATOM 439 CB ASN A 29 -6.225 -12.470 -4.862 1.00 1.00 C ATOM 440 CG ASN A 29 -5.998 -13.945 -5.162 1.00 1.00 C ATOM 441 OD1 ASN A 29 -6.589 -14.530 -6.054 1.00 1.00 O ATOM 442 ND2 ASN A 29 -5.056 -14.569 -4.485 1.00 1.00 N ATOM 0 H ASN A 29 -6.456 -10.090 -5.173 1.00 1.00 H new ATOM 0 HA ASN A 29 -7.522 -12.330 -6.561 1.00 1.00 H new ATOM 0 HB2 ASN A 29 -5.341 -11.907 -5.161 1.00 1.00 H new ATOM 0 HB3 ASN A 29 -6.337 -12.340 -3.786 1.00 1.00 H new ATOM 0 HD21 ASN A 29 -4.824 -15.537 -4.708 1.00 1.00 H new ATOM 0 HD22 ASN A 29 -4.559 -14.084 -3.738 1.00 1.00 H new ATOM 449 N MET A 30 -9.102 -11.566 -3.757 1.00 1.00 N ATOM 450 CA MET A 30 -10.366 -11.702 -3.012 1.00 1.00 C ATOM 451 C MET A 30 -11.619 -11.116 -3.708 1.00 1.00 C ATOM 452 O MET A 30 -12.738 -11.394 -3.282 1.00 1.00 O ATOM 453 CB MET A 30 -10.194 -11.092 -1.609 1.00 1.00 C ATOM 454 CG MET A 30 -9.455 -12.039 -0.650 1.00 1.00 C ATOM 455 SD MET A 30 -7.687 -11.725 -0.397 1.00 1.00 S ATOM 456 CE MET A 30 -7.770 -10.203 0.587 1.00 1.00 C ATOM 0 H MET A 30 -8.455 -10.909 -3.322 1.00 1.00 H new ATOM 0 HA MET A 30 -10.564 -12.773 -2.958 1.00 1.00 H new ATOM 0 HB2 MET A 30 -9.643 -10.155 -1.687 1.00 1.00 H new ATOM 0 HB3 MET A 30 -11.174 -10.852 -1.196 1.00 1.00 H new ATOM 0 HG2 MET A 30 -9.950 -11.996 0.320 1.00 1.00 H new ATOM 0 HG3 MET A 30 -9.570 -13.057 -1.022 1.00 1.00 H new ATOM 0 HE1 MET A 30 -6.875 -10.119 1.203 1.00 1.00 H new ATOM 0 HE2 MET A 30 -7.834 -9.342 -0.079 1.00 1.00 H new ATOM 0 HE3 MET A 30 -8.651 -10.232 1.228 1.00 1.00 H new ATOM 466 N LEU A 31 -11.452 -10.349 -4.790 1.00 1.00 N ATOM 467 CA LEU A 31 -12.496 -9.764 -5.644 1.00 1.00 C ATOM 468 C LEU A 31 -12.592 -10.525 -6.980 1.00 1.00 C ATOM 469 O LEU A 31 -13.531 -10.318 -7.747 1.00 1.00 O ATOM 470 CB LEU A 31 -12.195 -8.244 -5.771 1.00 1.00 C ATOM 471 CG LEU A 31 -12.589 -7.483 -7.053 1.00 1.00 C ATOM 472 CD1 LEU A 31 -14.100 -7.347 -7.275 1.00 1.00 C ATOM 473 CD2 LEU A 31 -11.944 -6.087 -7.043 1.00 1.00 C ATOM 0 H LEU A 31 -10.518 -10.102 -5.117 1.00 1.00 H new ATOM 0 HA LEU A 31 -13.490 -9.865 -5.209 1.00 1.00 H new ATOM 0 HB2 LEU A 31 -12.686 -7.746 -4.935 1.00 1.00 H new ATOM 0 HB3 LEU A 31 -11.121 -8.114 -5.634 1.00 1.00 H new ATOM 0 HG LEU A 31 -12.217 -8.085 -7.882 1.00 1.00 H new ATOM 0 HD11 LEU A 31 -14.284 -6.799 -8.199 1.00 1.00 H new ATOM 0 HD12 LEU A 31 -14.548 -8.338 -7.346 1.00 1.00 H new ATOM 0 HD13 LEU A 31 -14.544 -6.807 -6.438 1.00 1.00 H new ATOM 0 HD21 LEU A 31 -12.223 -5.551 -7.950 1.00 1.00 H new ATOM 0 HD22 LEU A 31 -12.291 -5.532 -6.171 1.00 1.00 H new ATOM 0 HD23 LEU A 31 -10.859 -6.188 -7.001 1.00 1.00 H new ATOM 485 N THR A 32 -11.635 -11.425 -7.260 1.00 1.00 N ATOM 486 CA THR A 32 -11.507 -12.174 -8.519 1.00 1.00 C ATOM 487 C THR A 32 -11.364 -11.244 -9.745 1.00 1.00 C ATOM 488 O THR A 32 -11.516 -11.676 -10.885 1.00 1.00 O ATOM 489 CB THR A 32 -12.642 -13.224 -8.606 1.00 1.00 C ATOM 490 OG1 THR A 32 -12.646 -13.999 -7.421 1.00 1.00 O ATOM 491 CG2 THR A 32 -12.515 -14.220 -9.761 1.00 1.00 C ATOM 0 H THR A 32 -10.902 -11.659 -6.590 1.00 1.00 H new ATOM 0 HA THR A 32 -10.570 -12.732 -8.528 1.00 1.00 H new ATOM 0 HB THR A 32 -13.551 -12.643 -8.761 1.00 1.00 H new ATOM 0 HG1 THR A 32 -13.363 -14.665 -7.468 1.00 1.00 H new ATOM 0 HG21 THR A 32 -13.356 -14.914 -9.737 1.00 1.00 H new ATOM 0 HG22 THR A 32 -12.516 -13.681 -10.708 1.00 1.00 H new ATOM 0 HG23 THR A 32 -11.583 -14.776 -9.661 1.00 1.00 H new ATOM 499 N ARG A 33 -11.037 -9.959 -9.524 1.00 1.00 N ATOM 500 CA ARG A 33 -10.917 -8.906 -10.541 1.00 1.00 C ATOM 501 C ARG A 33 -10.060 -7.734 -10.039 1.00 1.00 C ATOM 502 O ARG A 33 -9.945 -7.546 -8.832 1.00 1.00 O ATOM 503 CB ARG A 33 -12.321 -8.385 -10.915 1.00 1.00 C ATOM 504 CG ARG A 33 -12.758 -8.924 -12.283 1.00 1.00 C ATOM 505 CD ARG A 33 -13.989 -8.181 -12.820 1.00 1.00 C ATOM 506 NE ARG A 33 -13.767 -7.720 -14.204 1.00 1.00 N ATOM 507 CZ ARG A 33 -14.685 -7.423 -15.114 1.00 1.00 C ATOM 508 NH1 ARG A 33 -15.970 -7.493 -14.853 1.00 1.00 N ATOM 509 NH2 ARG A 33 -14.317 -7.043 -16.316 1.00 1.00 N ATOM 0 H ARG A 33 -10.840 -9.612 -8.585 1.00 1.00 H new ATOM 0 HA ARG A 33 -10.429 -9.338 -11.415 1.00 1.00 H new ATOM 0 HB2 ARG A 33 -13.040 -8.687 -10.154 1.00 1.00 H new ATOM 0 HB3 ARG A 33 -12.316 -7.295 -10.934 1.00 1.00 H new ATOM 0 HG2 ARG A 33 -11.936 -8.826 -12.992 1.00 1.00 H new ATOM 0 HG3 ARG A 33 -12.982 -9.987 -12.200 1.00 1.00 H new ATOM 0 HD2 ARG A 33 -14.858 -8.838 -12.787 1.00 1.00 H new ATOM 0 HD3 ARG A 33 -14.211 -7.327 -12.180 1.00 1.00 H new ATOM 0 HE ARG A 33 -12.795 -7.618 -14.495 1.00 1.00 H new ATOM 0 HH11 ARG A 33 -16.287 -7.783 -13.928 1.00 1.00 H new ATOM 0 HH12 ARG A 33 -16.651 -7.258 -15.575 1.00 1.00 H new ATOM 0 HH21 ARG A 33 -13.326 -6.977 -16.549 1.00 1.00 H new ATOM 0 HH22 ARG A 33 -15.022 -6.814 -17.017 1.00 1.00 H new ATOM 523 N PRO A 34 -9.470 -6.920 -10.934 1.00 1.00 N ATOM 524 CA PRO A 34 -8.739 -5.722 -10.541 1.00 1.00 C ATOM 525 C PRO A 34 -9.681 -4.588 -10.098 1.00 1.00 C ATOM 526 O PRO A 34 -10.847 -4.544 -10.491 1.00 1.00 O ATOM 527 CB PRO A 34 -7.907 -5.345 -11.765 1.00 1.00 C ATOM 528 CG PRO A 34 -8.631 -5.962 -12.963 1.00 1.00 C ATOM 529 CD PRO A 34 -9.526 -7.054 -12.381 1.00 1.00 C ATOM 0 HA PRO A 34 -8.107 -5.901 -9.671 1.00 1.00 H new ATOM 0 HB2 PRO A 34 -7.831 -4.263 -11.868 1.00 1.00 H new ATOM 0 HB3 PRO A 34 -6.891 -5.730 -11.681 1.00 1.00 H new ATOM 0 HG2 PRO A 34 -9.220 -5.214 -13.494 1.00 1.00 H new ATOM 0 HG3 PRO A 34 -7.922 -6.376 -13.679 1.00 1.00 H new ATOM 0 HD2 PRO A 34 -10.550 -6.946 -12.739 1.00 1.00 H new ATOM 0 HD3 PRO A 34 -9.182 -8.041 -12.691 1.00 1.00 H new ATOM 537 N ARG A 35 -9.147 -3.642 -9.306 1.00 1.00 N ATOM 538 CA ARG A 35 -9.868 -2.457 -8.806 1.00 1.00 C ATOM 539 C ARG A 35 -9.466 -1.166 -9.528 1.00 1.00 C ATOM 540 O ARG A 35 -10.299 -0.269 -9.661 1.00 1.00 O ATOM 541 CB ARG A 35 -9.697 -2.341 -7.278 1.00 1.00 C ATOM 542 CG ARG A 35 -10.649 -1.300 -6.656 1.00 1.00 C ATOM 543 CD ARG A 35 -9.913 -0.023 -6.234 1.00 1.00 C ATOM 544 NE ARG A 35 -10.833 1.105 -6.029 1.00 1.00 N ATOM 545 CZ ARG A 35 -10.479 2.374 -5.874 1.00 1.00 C ATOM 546 NH1 ARG A 35 -9.221 2.756 -5.908 1.00 1.00 N ATOM 547 NH2 ARG A 35 -11.399 3.291 -5.685 1.00 1.00 N ATOM 0 H ARG A 35 -8.179 -3.681 -8.988 1.00 1.00 H new ATOM 0 HA ARG A 35 -10.926 -2.597 -9.028 1.00 1.00 H new ATOM 0 HB2 ARG A 35 -9.878 -3.314 -6.820 1.00 1.00 H new ATOM 0 HB3 ARG A 35 -8.667 -2.068 -7.050 1.00 1.00 H new ATOM 0 HG2 ARG A 35 -11.429 -1.048 -7.375 1.00 1.00 H new ATOM 0 HG3 ARG A 35 -11.144 -1.736 -5.788 1.00 1.00 H new ATOM 0 HD2 ARG A 35 -9.361 -0.211 -5.313 1.00 1.00 H new ATOM 0 HD3 ARG A 35 -9.181 0.241 -6.997 1.00 1.00 H new ATOM 0 HE ARG A 35 -11.831 0.894 -6.004 1.00 1.00 H new ATOM 0 HH11 ARG A 35 -8.483 2.068 -6.057 1.00 1.00 H new ATOM 0 HH12 ARG A 35 -8.983 3.740 -5.785 1.00 1.00 H new ATOM 0 HH21 ARG A 35 -12.384 3.027 -5.658 1.00 1.00 H new ATOM 0 HH22 ARG A 35 -11.129 4.267 -5.566 1.00 1.00 H new ATOM 561 N TYR A 36 -8.228 -1.114 -10.040 1.00 1.00 N ATOM 562 CA TYR A 36 -7.658 0.009 -10.791 1.00 1.00 C ATOM 563 C TYR A 36 -7.669 1.348 -10.010 1.00 1.00 C ATOM 564 O TYR A 36 -7.928 1.422 -8.812 1.00 1.00 O ATOM 565 CB TYR A 36 -8.320 0.065 -12.192 1.00 1.00 C ATOM 566 CG TYR A 36 -7.505 -0.516 -13.340 1.00 1.00 C ATOM 567 CD1 TYR A 36 -6.925 -1.796 -13.239 1.00 1.00 C ATOM 568 CD2 TYR A 36 -7.378 0.208 -14.543 1.00 1.00 C ATOM 569 CE1 TYR A 36 -6.246 -2.366 -14.334 1.00 1.00 C ATOM 570 CE2 TYR A 36 -6.686 -0.347 -15.636 1.00 1.00 C ATOM 571 CZ TYR A 36 -6.131 -1.641 -15.541 1.00 1.00 C ATOM 572 OH TYR A 36 -5.492 -2.184 -16.613 1.00 1.00 O ATOM 0 H TYR A 36 -7.570 -1.887 -9.937 1.00 1.00 H new ATOM 0 HA TYR A 36 -6.592 -0.165 -10.937 1.00 1.00 H new ATOM 0 HB2 TYR A 36 -9.271 -0.465 -12.144 1.00 1.00 H new ATOM 0 HB3 TYR A 36 -8.546 1.106 -12.424 1.00 1.00 H new ATOM 0 HD1 TYR A 36 -7.002 -2.346 -12.313 1.00 1.00 H new ATOM 0 HD2 TYR A 36 -7.814 1.193 -14.626 1.00 1.00 H new ATOM 0 HE1 TYR A 36 -5.815 -3.353 -14.251 1.00 1.00 H new ATOM 0 HE2 TYR A 36 -6.580 0.219 -16.550 1.00 1.00 H new ATOM 0 HH TYR A 36 -5.507 -1.549 -17.359 1.00 1.00 H new HETATM 582 N NH2 A 37 -7.298 2.439 -10.661 1.00 1.00 N TER 585 NH2 A 37