USER MOD reduce.3.24.130724 H: found=0, std=0, add=307, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 303 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 Set 1.1: A 568 ASN : amide:sc= 0.00953 X(o=-0.36,f=-0.36) USER MOD Set 1.2: A 598 THR OG1 : rot 180:sc= -0.365 USER MOD Set 2.1: A 597 CYS SG : rot 66:sc= 0.634 USER MOD Set 2.2: A 600 CYS SG : rot 180:sc= 0 USER MOD Set 3.1: A 595 MET CE :methyl -172:sc= -7! (180deg=-8.33!) USER MOD Set 3.2: A 609 GLN : amide:sc= -0.0402 K(o=-7,f=-10) USER MOD Set 4.1: A 580 CYS SG : rot -153:sc= -2.12 USER MOD Set 4.2: A 583 CYS SG : rot 180:sc= 0.543 USER MOD Set 4.3: A 605 HIS : no HE2:sc= -3.56 K(o=-5.5,f=-6.6!) USER MOD Set 4.4: A 608 CYS SG : rot -149:sc= -0.314 USER MOD Set 5.1: A 578 THR OG1 : rot 64:sc= 0.545 USER MOD Set 5.2: A 603 LYS NZ :NH3+ -136:sc= -3.13! (180deg=-3.75!) USER MOD Single : A 573 THR OG1 : rot 180:sc= -0.43 USER MOD Single : A 575 THR OG1 : rot 180:sc= 0.0346 USER MOD Single : A 576 THR OG1 : rot 180:sc= 0 USER MOD Single : A 579 TYR OH : rot 180:sc= 0 USER MOD Single : A 581 TYR OH : rot 180:sc= 0 USER MOD Single : A 593 GLN : amide:sc= -0.0223 K(o=-0.022,f=-0.87) USER MOD Single : A 604 CYS SG : rot -90:sc= -1.47 USER MOD Single : A 607 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 35 N ASN A 568 9.505 -4.934 -0.597 1.00 0.00 N ATOM 36 CA ASN A 568 9.443 -4.902 -2.054 1.00 0.00 C ATOM 37 C ASN A 568 8.097 -4.351 -2.509 1.00 0.00 C ATOM 38 O ASN A 568 7.310 -5.047 -3.150 1.00 0.00 O ATOM 39 CB ASN A 568 9.664 -6.303 -2.627 1.00 0.00 C ATOM 40 CG ASN A 568 10.408 -6.277 -3.948 1.00 0.00 C ATOM 41 OD1 ASN A 568 11.601 -6.579 -4.006 1.00 0.00 O ATOM 42 ND2 ASN A 568 9.708 -5.914 -5.015 1.00 0.00 N ATOM 0 HA ASN A 568 10.233 -4.248 -2.424 1.00 0.00 H new ATOM 0 HB2 ASN A 568 10.225 -6.902 -1.909 1.00 0.00 H new ATOM 0 HB3 ASN A 568 8.700 -6.792 -2.766 1.00 0.00 H new ATOM 0 HD21 ASN A 568 10.156 -5.877 -5.930 1.00 0.00 H new ATOM 0 HD22 ASN A 568 8.722 -5.672 -4.920 1.00 0.00 H new ATOM 49 N PHE A 569 7.838 -3.097 -2.158 1.00 0.00 N ATOM 50 CA PHE A 569 6.586 -2.445 -2.512 1.00 0.00 C ATOM 51 C PHE A 569 6.464 -2.252 -4.017 1.00 0.00 C ATOM 52 O PHE A 569 7.311 -1.617 -4.647 1.00 0.00 O ATOM 53 CB PHE A 569 6.477 -1.097 -1.801 1.00 0.00 C ATOM 54 CG PHE A 569 6.087 -1.216 -0.357 1.00 0.00 C ATOM 55 CD1 PHE A 569 4.926 -1.878 0.004 1.00 0.00 C ATOM 56 CD2 PHE A 569 6.879 -0.667 0.636 1.00 0.00 C ATOM 57 CE1 PHE A 569 4.561 -1.991 1.334 1.00 0.00 C ATOM 58 CE2 PHE A 569 6.520 -0.774 1.967 1.00 0.00 C ATOM 59 CZ PHE A 569 5.359 -1.437 2.316 1.00 0.00 C ATOM 0 H PHE A 569 8.482 -2.511 -1.627 1.00 0.00 H new ATOM 0 HA PHE A 569 5.770 -3.091 -2.189 1.00 0.00 H new ATOM 0 HB2 PHE A 569 7.434 -0.580 -1.870 1.00 0.00 H new ATOM 0 HB3 PHE A 569 5.743 -0.480 -2.319 1.00 0.00 H new ATOM 0 HD1 PHE A 569 4.298 -2.311 -0.761 1.00 0.00 H new ATOM 0 HD2 PHE A 569 7.788 -0.149 0.368 1.00 0.00 H new ATOM 0 HE1 PHE A 569 3.654 -2.511 1.604 1.00 0.00 H new ATOM 0 HE2 PHE A 569 7.146 -0.340 2.733 1.00 0.00 H new ATOM 0 HZ PHE A 569 5.076 -1.522 3.355 1.00 0.00 H new ATOM 69 N GLU A 570 5.395 -2.798 -4.585 1.00 0.00 N ATOM 70 CA GLU A 570 5.141 -2.684 -6.014 1.00 0.00 C ATOM 71 C GLU A 570 3.789 -2.030 -6.257 1.00 0.00 C ATOM 72 O GLU A 570 2.903 -2.081 -5.404 1.00 0.00 O ATOM 73 CB GLU A 570 5.186 -4.062 -6.676 1.00 0.00 C ATOM 74 CG GLU A 570 6.509 -4.783 -6.484 1.00 0.00 C ATOM 75 CD GLU A 570 6.780 -5.804 -7.572 1.00 0.00 C ATOM 76 OE1 GLU A 570 6.050 -6.816 -7.632 1.00 0.00 O ATOM 77 OE2 GLU A 570 7.721 -5.592 -8.364 1.00 0.00 O ATOM 0 H GLU A 570 4.688 -3.326 -4.074 1.00 0.00 H new ATOM 0 HA GLU A 570 5.918 -2.060 -6.456 1.00 0.00 H new ATOM 0 HB2 GLU A 570 4.383 -4.678 -6.270 1.00 0.00 H new ATOM 0 HB3 GLU A 570 4.994 -3.950 -7.743 1.00 0.00 H new ATOM 0 HG2 GLU A 570 7.318 -4.052 -6.467 1.00 0.00 H new ATOM 0 HG3 GLU A 570 6.510 -5.282 -5.515 1.00 0.00 H new ATOM 84 N VAL A 571 3.631 -1.412 -7.420 1.00 0.00 N ATOM 85 CA VAL A 571 2.382 -0.747 -7.759 1.00 0.00 C ATOM 86 C VAL A 571 1.227 -1.740 -7.814 1.00 0.00 C ATOM 87 O VAL A 571 1.103 -2.515 -8.762 1.00 0.00 O ATOM 88 CB VAL A 571 2.483 -0.015 -9.110 1.00 0.00 C ATOM 89 CG1 VAL A 571 1.247 0.838 -9.350 1.00 0.00 C ATOM 90 CG2 VAL A 571 3.746 0.832 -9.163 1.00 0.00 C ATOM 0 H VAL A 571 4.350 -1.358 -8.142 1.00 0.00 H new ATOM 0 HA VAL A 571 2.190 -0.016 -6.973 1.00 0.00 H new ATOM 0 HB VAL A 571 2.539 -0.760 -9.904 1.00 0.00 H new ATOM 0 HG11 VAL A 571 1.337 1.347 -10.309 1.00 0.00 H new ATOM 0 HG12 VAL A 571 0.362 0.202 -9.359 1.00 0.00 H new ATOM 0 HG13 VAL A 571 1.155 1.577 -8.554 1.00 0.00 H new ATOM 0 HG21 VAL A 571 3.802 1.342 -10.124 1.00 0.00 H new ATOM 0 HG22 VAL A 571 3.723 1.570 -8.361 1.00 0.00 H new ATOM 0 HG23 VAL A 571 4.619 0.191 -9.041 1.00 0.00 H new ATOM 100 N TRP A 572 0.380 -1.705 -6.791 1.00 0.00 N ATOM 101 CA TRP A 572 -0.773 -2.595 -6.715 1.00 0.00 C ATOM 102 C TRP A 572 -2.059 -1.785 -6.587 1.00 0.00 C ATOM 103 O TRP A 572 -2.168 -0.909 -5.730 1.00 0.00 O ATOM 104 CB TRP A 572 -0.626 -3.558 -5.526 1.00 0.00 C ATOM 105 CG TRP A 572 -1.935 -3.963 -4.908 1.00 0.00 C ATOM 106 CD1 TRP A 572 -2.699 -5.045 -5.237 1.00 0.00 C ATOM 107 CD2 TRP A 572 -2.635 -3.281 -3.860 1.00 0.00 C ATOM 108 NE1 TRP A 572 -3.832 -5.078 -4.457 1.00 0.00 N ATOM 109 CE2 TRP A 572 -3.815 -4.005 -3.605 1.00 0.00 C ATOM 110 CE3 TRP A 572 -2.377 -2.128 -3.113 1.00 0.00 C ATOM 111 CZ2 TRP A 572 -4.735 -3.611 -2.633 1.00 0.00 C ATOM 112 CZ3 TRP A 572 -3.291 -1.739 -2.151 1.00 0.00 C ATOM 113 CH2 TRP A 572 -4.456 -2.480 -1.920 1.00 0.00 C ATOM 0 H TRP A 572 0.471 -1.067 -6.000 1.00 0.00 H new ATOM 0 HA TRP A 572 -0.822 -3.181 -7.632 1.00 0.00 H new ATOM 0 HB2 TRP A 572 -0.099 -4.453 -5.858 1.00 0.00 H new ATOM 0 HB3 TRP A 572 -0.005 -3.087 -4.764 1.00 0.00 H new ATOM 0 HD1 TRP A 572 -2.451 -5.770 -5.998 1.00 0.00 H new ATOM 0 HE1 TRP A 572 -4.565 -5.786 -4.505 1.00 0.00 H new ATOM 0 HE3 TRP A 572 -1.480 -1.551 -3.284 1.00 0.00 H new ATOM 0 HZ2 TRP A 572 -5.635 -4.180 -2.451 1.00 0.00 H new ATOM 0 HZ3 TRP A 572 -3.103 -0.849 -1.569 1.00 0.00 H new ATOM 0 HH2 TRP A 572 -5.150 -2.150 -1.161 1.00 0.00 H new ATOM 124 N THR A 573 -3.035 -2.088 -7.437 1.00 0.00 N ATOM 125 CA THR A 573 -4.310 -1.387 -7.402 1.00 0.00 C ATOM 126 C THR A 573 -5.332 -2.169 -6.587 1.00 0.00 C ATOM 127 O THR A 573 -5.697 -3.290 -6.938 1.00 0.00 O ATOM 128 CB THR A 573 -4.838 -1.149 -8.817 1.00 0.00 C ATOM 129 OG1 THR A 573 -3.815 -0.643 -9.656 1.00 0.00 O ATOM 130 CG2 THR A 573 -5.995 -0.175 -8.862 1.00 0.00 C ATOM 0 H THR A 573 -2.967 -2.810 -8.154 1.00 0.00 H new ATOM 0 HA THR A 573 -4.149 -0.420 -6.925 1.00 0.00 H new ATOM 0 HB THR A 573 -5.186 -2.121 -9.166 1.00 0.00 H new ATOM 0 HG1 THR A 573 -4.172 -0.499 -10.557 1.00 0.00 H new ATOM 0 HG21 THR A 573 -6.324 -0.049 -9.893 1.00 0.00 H new ATOM 0 HG22 THR A 573 -6.819 -0.561 -8.263 1.00 0.00 H new ATOM 0 HG23 THR A 573 -5.676 0.788 -8.462 1.00 0.00 H new ATOM 138 N ALA A 574 -5.787 -1.568 -5.495 1.00 0.00 N ATOM 139 CA ALA A 574 -6.764 -2.204 -4.624 1.00 0.00 C ATOM 140 C ALA A 574 -8.087 -2.419 -5.350 1.00 0.00 C ATOM 141 O ALA A 574 -8.802 -1.466 -5.648 1.00 0.00 O ATOM 142 CB ALA A 574 -6.974 -1.368 -3.369 1.00 0.00 C ATOM 0 H ALA A 574 -5.494 -0.639 -5.192 1.00 0.00 H new ATOM 0 HA ALA A 574 -6.377 -3.181 -4.334 1.00 0.00 H new ATOM 0 HB1 ALA A 574 -7.707 -1.855 -2.726 1.00 0.00 H new ATOM 0 HB2 ALA A 574 -6.029 -1.271 -2.834 1.00 0.00 H new ATOM 0 HB3 ALA A 574 -7.336 -0.378 -3.647 1.00 0.00 H new ATOM 148 N THR A 575 -8.413 -3.676 -5.625 1.00 0.00 N ATOM 149 CA THR A 575 -9.660 -4.001 -6.306 1.00 0.00 C ATOM 150 C THR A 575 -10.848 -3.729 -5.388 1.00 0.00 C ATOM 151 O THR A 575 -11.966 -3.492 -5.849 1.00 0.00 O ATOM 152 CB THR A 575 -9.658 -5.461 -6.757 1.00 0.00 C ATOM 153 OG1 THR A 575 -9.076 -6.292 -5.766 1.00 0.00 O ATOM 154 CG2 THR A 575 -8.898 -5.683 -8.048 1.00 0.00 C ATOM 0 H THR A 575 -7.835 -4.483 -5.389 1.00 0.00 H new ATOM 0 HA THR A 575 -9.749 -3.368 -7.189 1.00 0.00 H new ATOM 0 HB THR A 575 -10.705 -5.717 -6.920 1.00 0.00 H new ATOM 0 HG1 THR A 575 -9.086 -7.223 -6.073 1.00 0.00 H new ATOM 0 HG21 THR A 575 -8.934 -6.739 -8.314 1.00 0.00 H new ATOM 0 HG22 THR A 575 -9.352 -5.093 -8.844 1.00 0.00 H new ATOM 0 HG23 THR A 575 -7.860 -5.377 -7.916 1.00 0.00 H new ATOM 162 N THR A 576 -10.591 -3.754 -4.082 1.00 0.00 N ATOM 163 CA THR A 576 -11.621 -3.500 -3.084 1.00 0.00 C ATOM 164 C THR A 576 -11.070 -2.600 -1.981 1.00 0.00 C ATOM 165 O THR A 576 -9.855 -2.491 -1.810 1.00 0.00 O ATOM 166 CB THR A 576 -12.121 -4.815 -2.486 1.00 0.00 C ATOM 167 OG1 THR A 576 -11.033 -5.625 -2.076 1.00 0.00 O ATOM 168 CG2 THR A 576 -12.963 -5.629 -3.445 1.00 0.00 C ATOM 0 H THR A 576 -9.670 -3.950 -3.691 1.00 0.00 H new ATOM 0 HA THR A 576 -12.458 -2.997 -3.568 1.00 0.00 H new ATOM 0 HB THR A 576 -12.742 -4.528 -1.638 1.00 0.00 H new ATOM 0 HG1 THR A 576 -11.373 -6.461 -1.694 1.00 0.00 H new ATOM 0 HG21 THR A 576 -13.284 -6.549 -2.956 1.00 0.00 H new ATOM 0 HG22 THR A 576 -13.838 -5.051 -3.742 1.00 0.00 H new ATOM 0 HG23 THR A 576 -12.374 -5.874 -4.328 1.00 0.00 H new ATOM 176 N PRO A 577 -11.952 -1.936 -1.216 1.00 0.00 N ATOM 177 CA PRO A 577 -11.535 -1.044 -0.131 1.00 0.00 C ATOM 178 C PRO A 577 -10.456 -1.665 0.753 1.00 0.00 C ATOM 179 O PRO A 577 -10.711 -2.627 1.477 1.00 0.00 O ATOM 180 CB PRO A 577 -12.822 -0.838 0.664 1.00 0.00 C ATOM 181 CG PRO A 577 -13.914 -0.996 -0.338 1.00 0.00 C ATOM 182 CD PRO A 577 -13.420 -2.002 -1.348 1.00 0.00 C ATOM 0 HA PRO A 577 -11.094 -0.121 -0.507 1.00 0.00 H new ATOM 0 HB2 PRO A 577 -12.913 -1.569 1.467 1.00 0.00 H new ATOM 0 HB3 PRO A 577 -12.848 0.149 1.126 1.00 0.00 H new ATOM 0 HG2 PRO A 577 -14.832 -1.342 0.138 1.00 0.00 H new ATOM 0 HG3 PRO A 577 -14.143 -0.044 -0.817 1.00 0.00 H new ATOM 0 HD2 PRO A 577 -13.797 -3.002 -1.135 1.00 0.00 H new ATOM 0 HD3 PRO A 577 -13.743 -1.748 -2.358 1.00 0.00 H new ATOM 190 N THR A 578 -9.250 -1.107 0.690 1.00 0.00 N ATOM 191 CA THR A 578 -8.132 -1.607 1.484 1.00 0.00 C ATOM 192 C THR A 578 -7.448 -0.468 2.242 1.00 0.00 C ATOM 193 O THR A 578 -7.212 0.606 1.691 1.00 0.00 O ATOM 194 CB THR A 578 -7.125 -2.340 0.589 1.00 0.00 C ATOM 195 OG1 THR A 578 -7.721 -3.480 -0.001 1.00 0.00 O ATOM 196 CG2 THR A 578 -5.886 -2.804 1.327 1.00 0.00 C ATOM 0 H THR A 578 -9.022 -0.309 0.097 1.00 0.00 H new ATOM 0 HA THR A 578 -8.523 -2.313 2.216 1.00 0.00 H new ATOM 0 HB THR A 578 -6.826 -1.610 -0.164 1.00 0.00 H new ATOM 0 HG1 THR A 578 -8.447 -3.199 -0.596 1.00 0.00 H new ATOM 0 HG21 THR A 578 -5.218 -3.314 0.632 1.00 0.00 H new ATOM 0 HG22 THR A 578 -5.374 -1.943 1.756 1.00 0.00 H new ATOM 0 HG23 THR A 578 -6.173 -3.490 2.124 1.00 0.00 H new ATOM 204 N TYR A 579 -7.143 -0.715 3.514 1.00 0.00 N ATOM 205 CA TYR A 579 -6.494 0.283 4.364 1.00 0.00 C ATOM 206 C TYR A 579 -4.977 0.257 4.195 1.00 0.00 C ATOM 207 O TYR A 579 -4.401 -0.758 3.801 1.00 0.00 O ATOM 208 CB TYR A 579 -6.855 0.031 5.830 1.00 0.00 C ATOM 209 CG TYR A 579 -8.342 0.032 6.090 1.00 0.00 C ATOM 210 CD1 TYR A 579 -9.145 1.051 5.600 1.00 0.00 C ATOM 211 CD2 TYR A 579 -8.945 -0.985 6.819 1.00 0.00 C ATOM 212 CE1 TYR A 579 -10.506 1.062 5.825 1.00 0.00 C ATOM 213 CE2 TYR A 579 -10.309 -0.983 7.051 1.00 0.00 C ATOM 214 CZ TYR A 579 -11.085 0.042 6.552 1.00 0.00 C ATOM 215 OH TYR A 579 -12.442 0.048 6.780 1.00 0.00 O ATOM 0 H TYR A 579 -7.335 -1.601 3.981 1.00 0.00 H new ATOM 0 HA TYR A 579 -6.852 1.267 4.061 1.00 0.00 H new ATOM 0 HB2 TYR A 579 -6.440 -0.929 6.139 1.00 0.00 H new ATOM 0 HB3 TYR A 579 -6.385 0.795 6.449 1.00 0.00 H new ATOM 0 HD1 TYR A 579 -8.696 1.852 5.031 1.00 0.00 H new ATOM 0 HD2 TYR A 579 -8.340 -1.789 7.211 1.00 0.00 H new ATOM 0 HE1 TYR A 579 -11.115 1.864 5.434 1.00 0.00 H new ATOM 0 HE2 TYR A 579 -10.764 -1.780 7.620 1.00 0.00 H new ATOM 0 HH TYR A 579 -12.689 -0.741 7.307 1.00 0.00 H new ATOM 225 N CYS A 580 -4.337 1.382 4.504 1.00 0.00 N ATOM 226 CA CYS A 580 -2.886 1.501 4.399 1.00 0.00 C ATOM 227 C CYS A 580 -2.208 1.025 5.678 1.00 0.00 C ATOM 228 O CYS A 580 -2.472 1.539 6.760 1.00 0.00 O ATOM 229 CB CYS A 580 -2.498 2.954 4.111 1.00 0.00 C ATOM 230 SG CYS A 580 -0.726 3.218 3.887 1.00 0.00 S ATOM 0 H CYS A 580 -4.804 2.228 4.831 1.00 0.00 H new ATOM 0 HA CYS A 580 -2.550 0.870 3.577 1.00 0.00 H new ATOM 0 HB2 CYS A 580 -3.020 3.286 3.213 1.00 0.00 H new ATOM 0 HB3 CYS A 580 -2.846 3.581 4.932 1.00 0.00 H new ATOM 0 HG CYS A 580 -0.425 4.440 4.212 1.00 0.00 H new ATOM 235 N TYR A 581 -1.333 0.036 5.546 1.00 0.00 N ATOM 236 CA TYR A 581 -0.616 -0.509 6.693 1.00 0.00 C ATOM 237 C TYR A 581 0.231 0.561 7.382 1.00 0.00 C ATOM 238 O TYR A 581 0.673 0.376 8.516 1.00 0.00 O ATOM 239 CB TYR A 581 0.277 -1.666 6.244 1.00 0.00 C ATOM 240 CG TYR A 581 0.196 -2.878 7.142 1.00 0.00 C ATOM 241 CD1 TYR A 581 -0.990 -3.589 7.270 1.00 0.00 C ATOM 242 CD2 TYR A 581 1.304 -3.312 7.857 1.00 0.00 C ATOM 243 CE1 TYR A 581 -1.070 -4.699 8.090 1.00 0.00 C ATOM 244 CE2 TYR A 581 1.233 -4.421 8.678 1.00 0.00 C ATOM 245 CZ TYR A 581 0.044 -5.110 8.791 1.00 0.00 C ATOM 246 OH TYR A 581 -0.031 -6.216 9.608 1.00 0.00 O ATOM 0 H TYR A 581 -1.102 -0.406 4.656 1.00 0.00 H new ATOM 0 HA TYR A 581 -1.353 -0.870 7.410 1.00 0.00 H new ATOM 0 HB2 TYR A 581 -0.001 -1.956 5.231 1.00 0.00 H new ATOM 0 HB3 TYR A 581 1.311 -1.322 6.205 1.00 0.00 H new ATOM 0 HD1 TYR A 581 -1.863 -3.270 6.720 1.00 0.00 H new ATOM 0 HD2 TYR A 581 2.236 -2.774 7.770 1.00 0.00 H new ATOM 0 HE1 TYR A 581 -2.000 -5.241 8.181 1.00 0.00 H new ATOM 0 HE2 TYR A 581 2.104 -4.746 9.228 1.00 0.00 H new ATOM 0 HH TYR A 581 0.840 -6.372 10.028 1.00 0.00 H new ATOM 256 N GLU A 582 0.467 1.670 6.688 1.00 0.00 N ATOM 257 CA GLU A 582 1.278 2.756 7.235 1.00 0.00 C ATOM 258 C GLU A 582 0.458 3.693 8.122 1.00 0.00 C ATOM 259 O GLU A 582 0.790 3.898 9.290 1.00 0.00 O ATOM 260 CB GLU A 582 1.922 3.557 6.101 1.00 0.00 C ATOM 261 CG GLU A 582 2.946 4.575 6.579 1.00 0.00 C ATOM 262 CD GLU A 582 2.305 5.832 7.134 1.00 0.00 C ATOM 263 OE1 GLU A 582 1.346 6.334 6.512 1.00 0.00 O ATOM 264 OE2 GLU A 582 2.764 6.314 8.191 1.00 0.00 O ATOM 0 H GLU A 582 0.110 1.842 5.748 1.00 0.00 H new ATOM 0 HA GLU A 582 2.052 2.302 7.853 1.00 0.00 H new ATOM 0 HB2 GLU A 582 2.404 2.867 5.408 1.00 0.00 H new ATOM 0 HB3 GLU A 582 1.141 4.074 5.544 1.00 0.00 H new ATOM 0 HG2 GLU A 582 3.572 4.121 7.347 1.00 0.00 H new ATOM 0 HG3 GLU A 582 3.602 4.842 5.750 1.00 0.00 H new ATOM 271 N CYS A 583 -0.600 4.273 7.563 1.00 0.00 N ATOM 272 CA CYS A 583 -1.443 5.204 8.313 1.00 0.00 C ATOM 273 C CYS A 583 -2.861 4.670 8.499 1.00 0.00 C ATOM 274 O CYS A 583 -3.769 5.420 8.858 1.00 0.00 O ATOM 275 CB CYS A 583 -1.491 6.554 7.596 1.00 0.00 C ATOM 276 SG CYS A 583 -2.025 6.453 5.871 1.00 0.00 S ATOM 0 H CYS A 583 -0.894 4.117 6.599 1.00 0.00 H new ATOM 0 HA CYS A 583 -1.001 5.323 9.302 1.00 0.00 H new ATOM 0 HB2 CYS A 583 -2.167 7.217 8.136 1.00 0.00 H new ATOM 0 HB3 CYS A 583 -0.501 7.009 7.633 1.00 0.00 H new ATOM 0 HG CYS A 583 -2.036 7.644 5.350 1.00 0.00 H new ATOM 281 N GLU A 584 -3.052 3.376 8.256 1.00 0.00 N ATOM 282 CA GLU A 584 -4.366 2.752 8.400 1.00 0.00 C ATOM 283 C GLU A 584 -5.454 3.597 7.737 1.00 0.00 C ATOM 284 O GLU A 584 -6.468 3.920 8.358 1.00 0.00 O ATOM 285 CB GLU A 584 -4.694 2.546 9.881 1.00 0.00 C ATOM 286 CG GLU A 584 -3.575 1.880 10.666 1.00 0.00 C ATOM 287 CD GLU A 584 -4.092 1.010 11.794 1.00 0.00 C ATOM 288 OE1 GLU A 584 -4.583 -0.102 11.509 1.00 0.00 O ATOM 289 OE2 GLU A 584 -4.006 1.441 12.963 1.00 0.00 O ATOM 0 H GLU A 584 -2.314 2.738 7.958 1.00 0.00 H new ATOM 0 HA GLU A 584 -4.335 1.783 7.901 1.00 0.00 H new ATOM 0 HB2 GLU A 584 -4.918 3.512 10.333 1.00 0.00 H new ATOM 0 HB3 GLU A 584 -5.596 1.939 9.964 1.00 0.00 H new ATOM 0 HG2 GLU A 584 -2.974 1.272 9.990 1.00 0.00 H new ATOM 0 HG3 GLU A 584 -2.917 2.647 11.076 1.00 0.00 H new ATOM 296 N GLY A 585 -5.235 3.956 6.476 1.00 0.00 N ATOM 297 CA GLY A 585 -6.203 4.764 5.759 1.00 0.00 C ATOM 298 C GLY A 585 -6.661 4.126 4.462 1.00 0.00 C ATOM 299 O GLY A 585 -5.848 3.806 3.595 1.00 0.00 O ATOM 0 H GLY A 585 -4.406 3.702 5.939 1.00 0.00 H new ATOM 0 HA2 GLY A 585 -7.069 4.937 6.398 1.00 0.00 H new ATOM 0 HA3 GLY A 585 -5.766 5.739 5.544 1.00 0.00 H new ATOM 303 N LEU A 586 -7.973 3.947 4.331 1.00 0.00 N ATOM 304 CA LEU A 586 -8.563 3.351 3.137 1.00 0.00 C ATOM 305 C LEU A 586 -7.976 3.961 1.866 1.00 0.00 C ATOM 306 O LEU A 586 -7.852 5.180 1.750 1.00 0.00 O ATOM 307 CB LEU A 586 -10.078 3.547 3.157 1.00 0.00 C ATOM 308 CG LEU A 586 -10.837 2.801 2.062 1.00 0.00 C ATOM 309 CD1 LEU A 586 -10.969 1.328 2.414 1.00 0.00 C ATOM 310 CD2 LEU A 586 -12.207 3.427 1.845 1.00 0.00 C ATOM 0 H LEU A 586 -8.653 4.209 5.045 1.00 0.00 H new ATOM 0 HA LEU A 586 -8.332 2.286 3.138 1.00 0.00 H new ATOM 0 HB2 LEU A 586 -10.459 3.225 4.126 1.00 0.00 H new ATOM 0 HB3 LEU A 586 -10.293 4.612 3.067 1.00 0.00 H new ATOM 0 HG LEU A 586 -10.272 2.881 1.133 1.00 0.00 H new ATOM 0 HD11 LEU A 586 -11.513 0.812 1.623 1.00 0.00 H new ATOM 0 HD12 LEU A 586 -9.977 0.889 2.519 1.00 0.00 H new ATOM 0 HD13 LEU A 586 -11.512 1.226 3.353 1.00 0.00 H new ATOM 0 HD21 LEU A 586 -12.735 2.884 1.061 1.00 0.00 H new ATOM 0 HD22 LEU A 586 -12.780 3.378 2.771 1.00 0.00 H new ATOM 0 HD23 LEU A 586 -12.088 4.469 1.547 1.00 0.00 H new ATOM 322 N LEU A 587 -7.616 3.102 0.916 1.00 0.00 N ATOM 323 CA LEU A 587 -7.041 3.554 -0.347 1.00 0.00 C ATOM 324 C LEU A 587 -8.118 3.708 -1.413 1.00 0.00 C ATOM 325 O LEU A 587 -7.905 3.371 -2.579 1.00 0.00 O ATOM 326 CB LEU A 587 -5.971 2.569 -0.823 1.00 0.00 C ATOM 327 CG LEU A 587 -4.710 2.515 0.042 1.00 0.00 C ATOM 328 CD1 LEU A 587 -4.677 1.235 0.864 1.00 0.00 C ATOM 329 CD2 LEU A 587 -3.464 2.627 -0.823 1.00 0.00 C ATOM 0 H LEU A 587 -7.712 2.090 0.997 1.00 0.00 H new ATOM 0 HA LEU A 587 -6.582 4.528 -0.181 1.00 0.00 H new ATOM 0 HB2 LEU A 587 -6.409 1.572 -0.863 1.00 0.00 H new ATOM 0 HB3 LEU A 587 -5.684 2.832 -1.841 1.00 0.00 H new ATOM 0 HG LEU A 587 -4.729 3.362 0.728 1.00 0.00 H new ATOM 0 HD11 LEU A 587 -3.772 1.216 1.472 1.00 0.00 H new ATOM 0 HD12 LEU A 587 -5.552 1.197 1.513 1.00 0.00 H new ATOM 0 HD13 LEU A 587 -4.683 0.374 0.196 1.00 0.00 H new ATOM 0 HD21 LEU A 587 -2.577 2.587 -0.191 1.00 0.00 H new ATOM 0 HD22 LEU A 587 -3.440 1.802 -1.535 1.00 0.00 H new ATOM 0 HD23 LEU A 587 -3.481 3.573 -1.364 1.00 0.00 H new ATOM 341 N TRP A 588 -9.276 4.218 -1.008 1.00 0.00 N ATOM 342 CA TRP A 588 -10.389 4.417 -1.928 1.00 0.00 C ATOM 343 C TRP A 588 -10.593 5.899 -2.222 1.00 0.00 C ATOM 344 O TRP A 588 -11.722 6.361 -2.382 1.00 0.00 O ATOM 345 CB TRP A 588 -11.669 3.810 -1.346 1.00 0.00 C ATOM 346 CG TRP A 588 -12.363 2.883 -2.293 1.00 0.00 C ATOM 347 CD1 TRP A 588 -13.705 2.793 -2.524 1.00 0.00 C ATOM 348 CD2 TRP A 588 -11.743 1.910 -3.136 1.00 0.00 C ATOM 349 NE1 TRP A 588 -13.956 1.823 -3.467 1.00 0.00 N ATOM 350 CE2 TRP A 588 -12.766 1.268 -3.858 1.00 0.00 C ATOM 351 CE3 TRP A 588 -10.421 1.524 -3.352 1.00 0.00 C ATOM 352 CZ2 TRP A 588 -12.503 0.259 -4.780 1.00 0.00 C ATOM 353 CZ3 TRP A 588 -10.160 0.525 -4.265 1.00 0.00 C ATOM 354 CH2 TRP A 588 -11.196 -0.098 -4.972 1.00 0.00 C ATOM 0 H TRP A 588 -9.468 4.501 -0.047 1.00 0.00 H new ATOM 0 HA TRP A 588 -10.153 3.914 -2.866 1.00 0.00 H new ATOM 0 HB2 TRP A 588 -11.424 3.269 -0.432 1.00 0.00 H new ATOM 0 HB3 TRP A 588 -12.351 4.613 -1.068 1.00 0.00 H new ATOM 0 HD1 TRP A 588 -14.459 3.395 -2.038 1.00 0.00 H new ATOM 0 HE1 TRP A 588 -14.877 1.560 -3.818 1.00 0.00 H new ATOM 0 HE3 TRP A 588 -9.615 2.000 -2.813 1.00 0.00 H new ATOM 0 HZ2 TRP A 588 -13.301 -0.224 -5.324 1.00 0.00 H new ATOM 0 HZ3 TRP A 588 -9.139 0.217 -4.438 1.00 0.00 H new ATOM 0 HH2 TRP A 588 -10.959 -0.876 -5.683 1.00 0.00 H new ATOM 401 N ARG A 592 -7.957 4.260 -6.691 1.00 0.00 N ATOM 402 CA ARG A 592 -7.883 3.020 -5.922 1.00 0.00 C ATOM 403 C ARG A 592 -6.460 2.462 -5.907 1.00 0.00 C ATOM 404 O ARG A 592 -6.092 1.702 -5.012 1.00 0.00 O ATOM 405 CB ARG A 592 -8.845 1.979 -6.498 1.00 0.00 C ATOM 406 CG ARG A 592 -8.890 1.960 -8.018 1.00 0.00 C ATOM 407 CD ARG A 592 -9.460 0.651 -8.540 1.00 0.00 C ATOM 408 NE ARG A 592 -10.305 0.852 -9.715 1.00 0.00 N ATOM 409 CZ ARG A 592 -9.833 1.052 -10.944 1.00 0.00 C ATOM 410 NH1 ARG A 592 -8.523 1.076 -11.163 1.00 0.00 N ATOM 411 NH2 ARG A 592 -10.672 1.228 -11.956 1.00 0.00 N ATOM 0 HA ARG A 592 -8.172 3.246 -4.896 1.00 0.00 H new ATOM 0 HB2 ARG A 592 -8.554 0.991 -6.140 1.00 0.00 H new ATOM 0 HB3 ARG A 592 -9.847 2.174 -6.116 1.00 0.00 H new ATOM 0 HG2 ARG A 592 -9.497 2.791 -8.376 1.00 0.00 H new ATOM 0 HG3 ARG A 592 -7.885 2.105 -8.415 1.00 0.00 H new ATOM 0 HD2 ARG A 592 -8.643 -0.025 -8.792 1.00 0.00 H new ATOM 0 HD3 ARG A 592 -10.041 0.169 -7.754 1.00 0.00 H new ATOM 0 HE ARG A 592 -11.317 0.838 -9.586 1.00 0.00 H new ATOM 0 HH11 ARG A 592 -7.874 0.941 -10.388 1.00 0.00 H new ATOM 0 HH12 ARG A 592 -8.166 1.230 -12.106 1.00 0.00 H new ATOM 0 HH21 ARG A 592 -11.679 1.210 -11.793 1.00 0.00 H new ATOM 0 HH22 ARG A 592 -10.311 1.381 -12.897 1.00 0.00 H new ATOM 425 N GLN A 593 -5.663 2.844 -6.906 1.00 0.00 N ATOM 426 CA GLN A 593 -4.280 2.384 -7.014 1.00 0.00 C ATOM 427 C GLN A 593 -3.560 2.459 -5.668 1.00 0.00 C ATOM 428 O GLN A 593 -3.936 3.241 -4.794 1.00 0.00 O ATOM 429 CB GLN A 593 -3.525 3.218 -8.051 1.00 0.00 C ATOM 430 CG GLN A 593 -2.516 2.417 -8.858 1.00 0.00 C ATOM 431 CD GLN A 593 -2.270 3.006 -10.233 1.00 0.00 C ATOM 432 OE1 GLN A 593 -2.609 4.160 -10.498 1.00 0.00 O ATOM 433 NE2 GLN A 593 -1.678 2.214 -11.119 1.00 0.00 N ATOM 0 H GLN A 593 -5.954 3.473 -7.654 1.00 0.00 H new ATOM 0 HA GLN A 593 -4.301 1.341 -7.332 1.00 0.00 H new ATOM 0 HB2 GLN A 593 -4.244 3.673 -8.732 1.00 0.00 H new ATOM 0 HB3 GLN A 593 -3.008 4.032 -7.543 1.00 0.00 H new ATOM 0 HG2 GLN A 593 -1.574 2.372 -8.312 1.00 0.00 H new ATOM 0 HG3 GLN A 593 -2.872 1.392 -8.964 1.00 0.00 H new ATOM 0 HE21 GLN A 593 -1.414 1.264 -10.858 1.00 0.00 H new ATOM 0 HE22 GLN A 593 -1.488 2.555 -12.061 1.00 0.00 H new ATOM 442 N GLY A 594 -2.524 1.640 -5.510 1.00 0.00 N ATOM 443 CA GLY A 594 -1.768 1.628 -4.269 1.00 0.00 C ATOM 444 C GLY A 594 -0.440 0.909 -4.402 1.00 0.00 C ATOM 445 O GLY A 594 0.003 0.604 -5.509 1.00 0.00 O ATOM 0 H GLY A 594 -2.194 0.985 -6.219 1.00 0.00 H new ATOM 0 HA2 GLY A 594 -1.591 2.654 -3.946 1.00 0.00 H new ATOM 0 HA3 GLY A 594 -2.361 1.147 -3.491 1.00 0.00 H new ATOM 449 N MET A 595 0.189 0.639 -3.266 1.00 0.00 N ATOM 450 CA MET A 595 1.473 -0.049 -3.238 1.00 0.00 C ATOM 451 C MET A 595 1.402 -1.266 -2.324 1.00 0.00 C ATOM 452 O MET A 595 0.736 -1.232 -1.292 1.00 0.00 O ATOM 453 CB MET A 595 2.566 0.904 -2.753 1.00 0.00 C ATOM 454 CG MET A 595 2.915 1.990 -3.757 1.00 0.00 C ATOM 455 SD MET A 595 3.708 1.332 -5.237 1.00 0.00 S ATOM 456 CE MET A 595 4.959 0.282 -4.503 1.00 0.00 C ATOM 0 H MET A 595 -0.172 0.888 -2.345 1.00 0.00 H new ATOM 0 HA MET A 595 1.713 -0.383 -4.248 1.00 0.00 H new ATOM 0 HB2 MET A 595 2.243 1.371 -1.823 1.00 0.00 H new ATOM 0 HB3 MET A 595 3.464 0.329 -2.526 1.00 0.00 H new ATOM 0 HG2 MET A 595 2.008 2.523 -4.041 1.00 0.00 H new ATOM 0 HG3 MET A 595 3.577 2.717 -3.286 1.00 0.00 H new ATOM 0 HE1 MET A 595 5.627 -0.087 -5.281 1.00 0.00 H new ATOM 0 HE2 MET A 595 5.533 0.855 -3.774 1.00 0.00 H new ATOM 0 HE3 MET A 595 4.480 -0.561 -4.006 1.00 0.00 H new ATOM 466 N ARG A 596 2.079 -2.346 -2.701 1.00 0.00 N ATOM 467 CA ARG A 596 2.065 -3.558 -1.894 1.00 0.00 C ATOM 468 C ARG A 596 3.396 -4.299 -1.980 1.00 0.00 C ATOM 469 O ARG A 596 4.007 -4.382 -3.045 1.00 0.00 O ATOM 470 CB ARG A 596 0.921 -4.471 -2.343 1.00 0.00 C ATOM 471 CG ARG A 596 0.949 -5.863 -1.726 1.00 0.00 C ATOM 472 CD ARG A 596 0.419 -6.902 -2.698 1.00 0.00 C ATOM 473 NE ARG A 596 0.887 -8.247 -2.372 1.00 0.00 N ATOM 474 CZ ARG A 596 0.310 -9.361 -2.819 1.00 0.00 C ATOM 475 NH1 ARG A 596 -0.751 -9.295 -3.611 1.00 0.00 N ATOM 476 NH2 ARG A 596 0.799 -10.544 -2.471 1.00 0.00 N ATOM 0 H ARG A 596 2.639 -2.406 -3.552 1.00 0.00 H new ATOM 0 HA ARG A 596 1.910 -3.271 -0.854 1.00 0.00 H new ATOM 0 HB2 ARG A 596 -0.027 -3.995 -2.093 1.00 0.00 H new ATOM 0 HB3 ARG A 596 0.953 -4.567 -3.428 1.00 0.00 H new ATOM 0 HG2 ARG A 596 1.969 -6.116 -1.439 1.00 0.00 H new ATOM 0 HG3 ARG A 596 0.350 -5.873 -0.816 1.00 0.00 H new ATOM 0 HD2 ARG A 596 -0.671 -6.885 -2.688 1.00 0.00 H new ATOM 0 HD3 ARG A 596 0.732 -6.645 -3.710 1.00 0.00 H new ATOM 0 HE ARG A 596 1.703 -8.338 -1.767 1.00 0.00 H new ATOM 0 HH11 ARG A 596 -1.130 -8.387 -3.881 1.00 0.00 H new ATOM 0 HH12 ARG A 596 -1.188 -10.152 -3.950 1.00 0.00 H new ATOM 0 HH21 ARG A 596 1.615 -10.599 -1.862 1.00 0.00 H new ATOM 0 HH22 ARG A 596 0.359 -11.398 -2.812 1.00 0.00 H new ATOM 490 N CYS A 597 3.826 -4.852 -0.850 1.00 0.00 N ATOM 491 CA CYS A 597 5.072 -5.606 -0.793 1.00 0.00 C ATOM 492 C CYS A 597 4.877 -6.996 -1.391 1.00 0.00 C ATOM 493 O CYS A 597 3.823 -7.611 -1.223 1.00 0.00 O ATOM 494 CB CYS A 597 5.555 -5.719 0.655 1.00 0.00 C ATOM 495 SG CYS A 597 7.094 -6.646 0.854 1.00 0.00 S ATOM 0 H CYS A 597 3.329 -4.792 0.039 1.00 0.00 H new ATOM 0 HA CYS A 597 5.827 -5.077 -1.375 1.00 0.00 H new ATOM 0 HB2 CYS A 597 5.693 -4.716 1.059 1.00 0.00 H new ATOM 0 HB3 CYS A 597 4.777 -6.197 1.249 1.00 0.00 H new ATOM 0 HG CYS A 597 8.068 -5.997 0.289 1.00 0.00 H new ATOM 500 N THR A 598 5.895 -7.489 -2.088 1.00 0.00 N ATOM 501 CA THR A 598 5.826 -8.809 -2.709 1.00 0.00 C ATOM 502 C THR A 598 6.518 -9.851 -1.839 1.00 0.00 C ATOM 503 O THR A 598 7.071 -10.828 -2.343 1.00 0.00 O ATOM 504 CB THR A 598 6.469 -8.780 -4.096 1.00 0.00 C ATOM 505 OG1 THR A 598 7.876 -8.645 -3.995 1.00 0.00 O ATOM 506 CG2 THR A 598 5.961 -7.653 -4.968 1.00 0.00 C ATOM 0 H THR A 598 6.776 -6.997 -2.238 1.00 0.00 H new ATOM 0 HA THR A 598 4.775 -9.081 -2.811 1.00 0.00 H new ATOM 0 HB THR A 598 6.196 -9.728 -4.560 1.00 0.00 H new ATOM 0 HG1 THR A 598 8.268 -8.630 -4.893 1.00 0.00 H new ATOM 0 HG21 THR A 598 6.458 -7.691 -5.937 1.00 0.00 H new ATOM 0 HG22 THR A 598 4.885 -7.758 -5.108 1.00 0.00 H new ATOM 0 HG23 THR A 598 6.173 -6.698 -4.488 1.00 0.00 H new ATOM 514 N GLU A 599 6.487 -9.631 -0.531 1.00 0.00 N ATOM 515 CA GLU A 599 7.115 -10.547 0.414 1.00 0.00 C ATOM 516 C GLU A 599 6.241 -10.747 1.650 1.00 0.00 C ATOM 517 O GLU A 599 6.124 -11.860 2.163 1.00 0.00 O ATOM 518 CB GLU A 599 8.490 -10.023 0.832 1.00 0.00 C ATOM 519 CG GLU A 599 9.238 -9.311 -0.284 1.00 0.00 C ATOM 520 CD GLU A 599 10.742 -9.453 -0.163 1.00 0.00 C ATOM 521 OE1 GLU A 599 11.247 -9.475 0.979 1.00 0.00 O ATOM 522 OE2 GLU A 599 11.416 -9.542 -1.211 1.00 0.00 O ATOM 0 H GLU A 599 6.033 -8.826 -0.099 1.00 0.00 H new ATOM 0 HA GLU A 599 7.234 -11.509 -0.084 1.00 0.00 H new ATOM 0 HB2 GLU A 599 8.368 -9.337 1.671 1.00 0.00 H new ATOM 0 HB3 GLU A 599 9.094 -10.858 1.188 1.00 0.00 H new ATOM 0 HG2 GLU A 599 8.915 -9.711 -1.245 1.00 0.00 H new ATOM 0 HG3 GLU A 599 8.975 -8.253 -0.275 1.00 0.00 H new ATOM 529 N CYS A 600 5.634 -9.664 2.125 1.00 0.00 N ATOM 530 CA CYS A 600 4.775 -9.729 3.302 1.00 0.00 C ATOM 531 C CYS A 600 3.312 -9.514 2.926 1.00 0.00 C ATOM 532 O CYS A 600 2.410 -9.844 3.697 1.00 0.00 O ATOM 533 CB CYS A 600 5.208 -8.682 4.331 1.00 0.00 C ATOM 534 SG CYS A 600 6.996 -8.590 4.585 1.00 0.00 S ATOM 0 H CYS A 600 5.720 -8.734 1.715 1.00 0.00 H new ATOM 0 HA CYS A 600 4.874 -10.723 3.738 1.00 0.00 H new ATOM 0 HB2 CYS A 600 4.847 -7.704 4.012 1.00 0.00 H new ATOM 0 HB3 CYS A 600 4.728 -8.905 5.284 1.00 0.00 H new ATOM 0 HG CYS A 600 7.262 -7.676 5.470 1.00 0.00 H new ATOM 539 N GLY A 601 3.081 -8.959 1.740 1.00 0.00 N ATOM 540 CA GLY A 601 1.723 -8.713 1.291 1.00 0.00 C ATOM 541 C GLY A 601 1.183 -7.377 1.766 1.00 0.00 C ATOM 542 O GLY A 601 0.079 -6.980 1.392 1.00 0.00 O ATOM 0 H GLY A 601 3.808 -8.676 1.083 1.00 0.00 H new ATOM 0 HA2 GLY A 601 1.693 -8.746 0.202 1.00 0.00 H new ATOM 0 HA3 GLY A 601 1.075 -9.512 1.652 1.00 0.00 H new ATOM 546 N VAL A 602 1.959 -6.676 2.592 1.00 0.00 N ATOM 547 CA VAL A 602 1.545 -5.377 3.112 1.00 0.00 C ATOM 548 C VAL A 602 1.176 -4.426 1.978 1.00 0.00 C ATOM 549 O VAL A 602 1.806 -4.436 0.922 1.00 0.00 O ATOM 550 CB VAL A 602 2.655 -4.736 3.973 1.00 0.00 C ATOM 551 CG1 VAL A 602 3.907 -4.474 3.144 1.00 0.00 C ATOM 552 CG2 VAL A 602 2.154 -3.452 4.617 1.00 0.00 C ATOM 0 H VAL A 602 2.876 -6.987 2.914 1.00 0.00 H new ATOM 0 HA VAL A 602 0.668 -5.548 3.737 1.00 0.00 H new ATOM 0 HB VAL A 602 2.920 -5.437 4.764 1.00 0.00 H new ATOM 0 HG11 VAL A 602 4.673 -4.022 3.774 1.00 0.00 H new ATOM 0 HG12 VAL A 602 4.279 -5.415 2.739 1.00 0.00 H new ATOM 0 HG13 VAL A 602 3.666 -3.797 2.325 1.00 0.00 H new ATOM 0 HG21 VAL A 602 2.949 -3.013 5.220 1.00 0.00 H new ATOM 0 HG22 VAL A 602 1.857 -2.747 3.840 1.00 0.00 H new ATOM 0 HG23 VAL A 602 1.297 -3.674 5.253 1.00 0.00 H new ATOM 562 N LYS A 603 0.153 -3.609 2.201 1.00 0.00 N ATOM 563 CA LYS A 603 -0.292 -2.655 1.191 1.00 0.00 C ATOM 564 C LYS A 603 -0.346 -1.243 1.766 1.00 0.00 C ATOM 565 O LYS A 603 -0.748 -1.043 2.912 1.00 0.00 O ATOM 566 CB LYS A 603 -1.667 -3.046 0.650 1.00 0.00 C ATOM 567 CG LYS A 603 -1.837 -4.543 0.454 1.00 0.00 C ATOM 568 CD LYS A 603 -2.260 -4.878 -0.967 1.00 0.00 C ATOM 569 CE LYS A 603 -3.415 -5.868 -0.988 1.00 0.00 C ATOM 570 NZ LYS A 603 -4.517 -5.454 -0.076 1.00 0.00 N ATOM 0 H LYS A 603 -0.383 -3.587 3.069 1.00 0.00 H new ATOM 0 HA LYS A 603 0.428 -2.673 0.373 1.00 0.00 H new ATOM 0 HB2 LYS A 603 -2.434 -2.688 1.336 1.00 0.00 H new ATOM 0 HB3 LYS A 603 -1.831 -2.542 -0.302 1.00 0.00 H new ATOM 0 HG2 LYS A 603 -0.899 -5.049 0.684 1.00 0.00 H new ATOM 0 HG3 LYS A 603 -2.583 -4.920 1.154 1.00 0.00 H new ATOM 0 HD2 LYS A 603 -2.553 -3.965 -1.485 1.00 0.00 H new ATOM 0 HD3 LYS A 603 -1.412 -5.295 -1.511 1.00 0.00 H new ATOM 0 HE2 LYS A 603 -3.799 -5.957 -2.004 1.00 0.00 H new ATOM 0 HE3 LYS A 603 -3.053 -6.854 -0.696 1.00 0.00 H new ATOM 0 HZ1 LYS A 603 -4.852 -6.279 0.461 1.00 0.00 H new ATOM 0 HZ2 LYS A 603 -4.168 -4.730 0.584 1.00 0.00 H new ATOM 0 HZ3 LYS A 603 -5.302 -5.063 -0.635 1.00 0.00 H new ATOM 584 N CYS A 604 0.066 -0.271 0.964 1.00 0.00 N ATOM 585 CA CYS A 604 0.072 1.125 1.390 1.00 0.00 C ATOM 586 C CYS A 604 -0.177 2.059 0.210 1.00 0.00 C ATOM 587 O CYS A 604 -0.302 1.615 -0.930 1.00 0.00 O ATOM 588 CB CYS A 604 1.403 1.472 2.061 1.00 0.00 C ATOM 589 SG CYS A 604 2.842 0.670 1.313 1.00 0.00 S ATOM 0 H CYS A 604 0.401 -0.422 0.013 1.00 0.00 H new ATOM 0 HA CYS A 604 -0.735 1.260 2.110 1.00 0.00 H new ATOM 0 HB2 CYS A 604 1.544 2.552 2.026 1.00 0.00 H new ATOM 0 HB3 CYS A 604 1.351 1.191 3.113 1.00 0.00 H new ATOM 0 HG CYS A 604 3.057 -0.470 1.900 1.00 0.00 H new ATOM 595 N HIS A 605 -0.234 3.356 0.492 1.00 0.00 N ATOM 596 CA HIS A 605 -0.452 4.354 -0.546 1.00 0.00 C ATOM 597 C HIS A 605 0.822 4.556 -1.364 1.00 0.00 C ATOM 598 O HIS A 605 1.856 3.954 -1.074 1.00 0.00 O ATOM 599 CB HIS A 605 -0.898 5.680 0.078 1.00 0.00 C ATOM 600 CG HIS A 605 -2.307 5.659 0.592 1.00 0.00 C ATOM 601 ND1 HIS A 605 -2.624 5.551 1.931 1.00 0.00 N ATOM 602 CD2 HIS A 605 -3.491 5.736 -0.063 1.00 0.00 C ATOM 603 CE1 HIS A 605 -3.937 5.560 2.076 1.00 0.00 C ATOM 604 NE2 HIS A 605 -4.486 5.673 0.882 1.00 0.00 N ATOM 0 H HIS A 605 -0.132 3.740 1.431 1.00 0.00 H new ATOM 0 HA HIS A 605 -1.239 3.999 -1.211 1.00 0.00 H new ATOM 0 HB2 HIS A 605 -0.225 5.930 0.898 1.00 0.00 H new ATOM 0 HB3 HIS A 605 -0.803 6.472 -0.665 1.00 0.00 H new ATOM 0 HD1 HIS A 605 -1.948 5.476 2.692 1.00 0.00 H new ATOM 0 HD2 HIS A 605 -3.627 5.830 -1.130 1.00 0.00 H new ATOM 0 HE1 HIS A 605 -4.470 5.487 3.012 1.00 0.00 H new ATOM 612 N GLU A 606 0.742 5.396 -2.390 1.00 0.00 N ATOM 613 CA GLU A 606 1.890 5.663 -3.252 1.00 0.00 C ATOM 614 C GLU A 606 3.014 6.361 -2.488 1.00 0.00 C ATOM 615 O GLU A 606 4.188 6.037 -2.666 1.00 0.00 O ATOM 616 CB GLU A 606 1.464 6.517 -4.448 1.00 0.00 C ATOM 617 CG GLU A 606 2.051 6.049 -5.769 1.00 0.00 C ATOM 618 CD GLU A 606 2.063 7.140 -6.822 1.00 0.00 C ATOM 619 OE1 GLU A 606 2.923 8.042 -6.732 1.00 0.00 O ATOM 620 OE2 GLU A 606 1.212 7.094 -7.735 1.00 0.00 O ATOM 0 H GLU A 606 -0.105 5.904 -2.646 1.00 0.00 H new ATOM 0 HA GLU A 606 2.269 4.705 -3.608 1.00 0.00 H new ATOM 0 HB2 GLU A 606 0.376 6.509 -4.520 1.00 0.00 H new ATOM 0 HB3 GLU A 606 1.765 7.550 -4.272 1.00 0.00 H new ATOM 0 HG2 GLU A 606 3.069 5.696 -5.605 1.00 0.00 H new ATOM 0 HG3 GLU A 606 1.475 5.200 -6.138 1.00 0.00 H new ATOM 627 N LYS A 607 2.653 7.323 -1.646 1.00 0.00 N ATOM 628 CA LYS A 607 3.639 8.066 -0.867 1.00 0.00 C ATOM 629 C LYS A 607 3.896 7.395 0.479 1.00 0.00 C ATOM 630 O LYS A 607 5.031 7.350 0.961 1.00 0.00 O ATOM 631 CB LYS A 607 3.168 9.505 -0.650 1.00 0.00 C ATOM 632 CG LYS A 607 1.887 9.609 0.162 1.00 0.00 C ATOM 633 CD LYS A 607 1.054 10.807 -0.262 1.00 0.00 C ATOM 634 CE LYS A 607 1.656 12.111 0.238 1.00 0.00 C ATOM 635 NZ LYS A 607 0.854 12.703 1.345 1.00 0.00 N ATOM 0 H LYS A 607 1.687 7.607 -1.485 1.00 0.00 H new ATOM 0 HA LYS A 607 4.573 8.075 -1.429 1.00 0.00 H new ATOM 0 HB2 LYS A 607 3.955 10.064 -0.144 1.00 0.00 H new ATOM 0 HB3 LYS A 607 3.013 9.978 -1.620 1.00 0.00 H new ATOM 0 HG2 LYS A 607 1.303 8.697 0.040 1.00 0.00 H new ATOM 0 HG3 LYS A 607 2.132 9.691 1.221 1.00 0.00 H new ATOM 0 HD2 LYS A 607 0.980 10.833 -1.349 1.00 0.00 H new ATOM 0 HD3 LYS A 607 0.040 10.701 0.125 1.00 0.00 H new ATOM 0 HE2 LYS A 607 2.675 11.932 0.583 1.00 0.00 H new ATOM 0 HE3 LYS A 607 1.718 12.822 -0.586 1.00 0.00 H new ATOM 0 HZ1 LYS A 607 1.297 13.590 1.658 1.00 0.00 H new ATOM 0 HZ2 LYS A 607 -0.111 12.897 1.009 1.00 0.00 H new ATOM 0 HZ3 LYS A 607 0.816 12.035 2.141 1.00 0.00 H new ATOM 649 N CYS A 608 2.835 6.877 1.087 1.00 0.00 N ATOM 650 CA CYS A 608 2.948 6.213 2.378 1.00 0.00 C ATOM 651 C CYS A 608 3.908 5.028 2.305 1.00 0.00 C ATOM 652 O CYS A 608 4.431 4.582 3.326 1.00 0.00 O ATOM 653 CB CYS A 608 1.572 5.754 2.859 1.00 0.00 C ATOM 654 SG CYS A 608 0.429 7.114 3.193 1.00 0.00 S ATOM 0 H CYS A 608 1.889 6.904 0.707 1.00 0.00 H new ATOM 0 HA CYS A 608 3.351 6.930 3.094 1.00 0.00 H new ATOM 0 HB2 CYS A 608 1.133 5.099 2.106 1.00 0.00 H new ATOM 0 HB3 CYS A 608 1.693 5.161 3.766 1.00 0.00 H new ATOM 0 HG CYS A 608 -0.386 6.772 4.147 1.00 0.00 H new ATOM 659 N GLN A 609 4.145 4.523 1.095 1.00 0.00 N ATOM 660 CA GLN A 609 5.054 3.397 0.908 1.00 0.00 C ATOM 661 C GLN A 609 6.427 3.720 1.490 1.00 0.00 C ATOM 662 O GLN A 609 7.049 2.886 2.146 1.00 0.00 O ATOM 663 CB GLN A 609 5.173 3.040 -0.579 1.00 0.00 C ATOM 664 CG GLN A 609 6.078 3.972 -1.372 1.00 0.00 C ATOM 665 CD GLN A 609 6.277 3.513 -2.803 1.00 0.00 C ATOM 666 OE1 GLN A 609 7.155 2.699 -3.090 1.00 0.00 O ATOM 667 NE2 GLN A 609 5.460 4.034 -3.712 1.00 0.00 N ATOM 0 H GLN A 609 3.722 4.874 0.236 1.00 0.00 H new ATOM 0 HA GLN A 609 4.647 2.535 1.436 1.00 0.00 H new ATOM 0 HB2 GLN A 609 5.551 2.022 -0.668 1.00 0.00 H new ATOM 0 HB3 GLN A 609 4.178 3.051 -1.025 1.00 0.00 H new ATOM 0 HG2 GLN A 609 5.650 4.975 -1.372 1.00 0.00 H new ATOM 0 HG3 GLN A 609 7.047 4.039 -0.878 1.00 0.00 H new ATOM 0 HE21 GLN A 609 4.746 4.706 -3.431 1.00 0.00 H new ATOM 0 HE22 GLN A 609 5.547 3.762 -4.691 1.00 0.00 H new ATOM 676 N ASP A 610 6.883 4.946 1.253 1.00 0.00 N ATOM 677 CA ASP A 610 8.172 5.390 1.763 1.00 0.00 C ATOM 678 C ASP A 610 8.067 5.707 3.249 1.00 0.00 C ATOM 679 O ASP A 610 9.012 5.496 4.010 1.00 0.00 O ATOM 680 CB ASP A 610 8.651 6.625 0.997 1.00 0.00 C ATOM 681 CG ASP A 610 10.160 6.671 0.860 1.00 0.00 C ATOM 682 OD1 ASP A 610 10.685 6.103 -0.120 1.00 0.00 O ATOM 683 OD2 ASP A 610 10.817 7.275 1.733 1.00 0.00 O ATOM 0 H ASP A 610 6.378 5.648 0.711 1.00 0.00 H new ATOM 0 HA ASP A 610 8.896 4.588 1.622 1.00 0.00 H new ATOM 0 HB2 ASP A 610 8.199 6.632 0.005 1.00 0.00 H new ATOM 0 HB3 ASP A 610 8.308 7.523 1.510 1.00 0.00 H new ATOM 688 N LEU A 611 6.905 6.213 3.654 1.00 0.00 N ATOM 689 CA LEU A 611 6.669 6.556 5.052 1.00 0.00 C ATOM 690 C LEU A 611 6.546 5.299 5.910 1.00 0.00 C ATOM 691 O LEU A 611 6.887 5.308 7.092 1.00 0.00 O ATOM 692 CB LEU A 611 5.401 7.402 5.184 1.00 0.00 C ATOM 693 CG LEU A 611 5.528 8.836 4.670 1.00 0.00 C ATOM 694 CD1 LEU A 611 4.154 9.460 4.481 1.00 0.00 C ATOM 695 CD2 LEU A 611 6.369 9.671 5.624 1.00 0.00 C ATOM 0 H LEU A 611 6.115 6.394 3.035 1.00 0.00 H new ATOM 0 HA LEU A 611 7.523 7.133 5.406 1.00 0.00 H new ATOM 0 HB2 LEU A 611 4.594 6.908 4.643 1.00 0.00 H new ATOM 0 HB3 LEU A 611 5.109 7.432 6.234 1.00 0.00 H new ATOM 0 HG LEU A 611 6.028 8.812 3.702 1.00 0.00 H new ATOM 0 HD11 LEU A 611 4.265 10.481 4.115 1.00 0.00 H new ATOM 0 HD12 LEU A 611 3.585 8.875 3.758 1.00 0.00 H new ATOM 0 HD13 LEU A 611 3.626 9.472 5.434 1.00 0.00 H new ATOM 0 HD21 LEU A 611 6.449 10.689 5.243 1.00 0.00 H new ATOM 0 HD22 LEU A 611 5.897 9.688 6.606 1.00 0.00 H new ATOM 0 HD23 LEU A 611 7.365 9.236 5.708 1.00 0.00 H new