USER MOD reduce.3.24.130724 H: found=0, std=0, add=307, rem=0, adj=15 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= 0.00417 X(o=-0.99,f=-1) USER MOD Set 1.2: A 598 THR OG1 : rot 160:sc= -0.997 USER MOD Set 2.1: A 597 CYS SG : rot 63:sc= 1.08 USER MOD Set 2.2: A 600 CYS SG : rot 180:sc= 0 USER MOD Set 3.1: A 580 CYS SG : rot -155:sc= -1.54 USER MOD Set 3.2: A 583 CYS SG : rot 180:sc= 0.544 USER MOD Set 3.3: A 605 HIS : no HE2:sc= -4.47! C(o=-5.8!,f=-6!) USER MOD Set 3.4: A 608 CYS SG : rot -147:sc= -0.323 USER MOD Set 4.1: A 578 THR OG1 : rot 60:sc= 0.758 USER MOD Set 4.2: A 603 LYS NZ :NH3+ 180:sc= -1.55! (180deg=-1.55!) USER MOD Single : A 573 THR OG1 : rot 180:sc= 0 USER MOD Single : A 575 THR OG1 : rot 180:sc= 0 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 X(o=0,f=-0.48) USER MOD Single : A 595 MET CE :methyl -172:sc= -7.32! (180deg=-7.82!) USER MOD Single : A 604 CYS SG : rot -105:sc= -2.51 USER MOD Single : A 607 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 609 GLN : amide:sc= -0.375 K(o=-0.37,f=-0.97) USER MOD ----------------------------------------------------------------- ATOM 35 N ASN A 568 9.603 -4.746 -0.578 1.00 0.00 N ATOM 36 CA ASN A 568 9.560 -4.748 -2.035 1.00 0.00 C ATOM 37 C ASN A 568 8.222 -4.194 -2.516 1.00 0.00 C ATOM 38 O ASN A 568 7.409 -4.910 -3.102 1.00 0.00 O ATOM 39 CB ASN A 568 9.778 -6.165 -2.573 1.00 0.00 C ATOM 40 CG ASN A 568 10.959 -6.248 -3.520 1.00 0.00 C ATOM 41 OD1 ASN A 568 12.087 -5.915 -3.155 1.00 0.00 O ATOM 42 ND2 ASN A 568 10.705 -6.693 -4.746 1.00 0.00 N ATOM 0 HA ASN A 568 10.360 -4.111 -2.413 1.00 0.00 H new ATOM 0 HB2 ASN A 568 9.937 -6.847 -1.738 1.00 0.00 H new ATOM 0 HB3 ASN A 568 8.877 -6.497 -3.090 1.00 0.00 H new ATOM 0 HD21 ASN A 568 11.460 -6.770 -5.427 1.00 0.00 H new ATOM 0 HD22 ASN A 568 9.755 -6.958 -5.006 1.00 0.00 H new ATOM 49 N PHE A 569 7.999 -2.916 -2.245 1.00 0.00 N ATOM 50 CA PHE A 569 6.760 -2.254 -2.625 1.00 0.00 C ATOM 51 C PHE A 569 6.614 -2.163 -4.139 1.00 0.00 C ATOM 52 O PHE A 569 7.476 -1.619 -4.829 1.00 0.00 O ATOM 53 CB PHE A 569 6.704 -0.860 -2.004 1.00 0.00 C ATOM 54 CG PHE A 569 6.444 -0.881 -0.528 1.00 0.00 C ATOM 55 CD1 PHE A 569 5.395 -1.622 -0.012 1.00 0.00 C ATOM 56 CD2 PHE A 569 7.246 -0.164 0.342 1.00 0.00 C ATOM 57 CE1 PHE A 569 5.150 -1.648 1.346 1.00 0.00 C ATOM 58 CE2 PHE A 569 7.006 -0.184 1.703 1.00 0.00 C ATOM 59 CZ PHE A 569 5.956 -0.927 2.206 1.00 0.00 C ATOM 0 H PHE A 569 8.665 -2.314 -1.760 1.00 0.00 H new ATOM 0 HA PHE A 569 5.930 -2.852 -2.249 1.00 0.00 H new ATOM 0 HB2 PHE A 569 7.647 -0.347 -2.193 1.00 0.00 H new ATOM 0 HB3 PHE A 569 5.922 -0.281 -2.496 1.00 0.00 H new ATOM 0 HD1 PHE A 569 4.761 -2.186 -0.680 1.00 0.00 H new ATOM 0 HD2 PHE A 569 8.069 0.418 -0.047 1.00 0.00 H new ATOM 0 HE1 PHE A 569 4.329 -2.231 1.736 1.00 0.00 H new ATOM 0 HE2 PHE A 569 7.639 0.380 2.372 1.00 0.00 H new ATOM 0 HZ PHE A 569 5.765 -0.944 3.269 1.00 0.00 H new ATOM 69 N GLU A 570 5.506 -2.695 -4.643 1.00 0.00 N ATOM 70 CA GLU A 570 5.221 -2.676 -6.071 1.00 0.00 C ATOM 71 C GLU A 570 3.867 -2.025 -6.328 1.00 0.00 C ATOM 72 O GLU A 570 2.966 -2.097 -5.492 1.00 0.00 O ATOM 73 CB GLU A 570 5.239 -4.096 -6.639 1.00 0.00 C ATOM 74 CG GLU A 570 4.132 -4.985 -6.093 1.00 0.00 C ATOM 75 CD GLU A 570 3.093 -5.336 -7.140 1.00 0.00 C ATOM 76 OE1 GLU A 570 2.201 -4.499 -7.394 1.00 0.00 O ATOM 77 OE2 GLU A 570 3.172 -6.446 -7.707 1.00 0.00 O ATOM 0 H GLU A 570 4.787 -3.147 -4.079 1.00 0.00 H new ATOM 0 HA GLU A 570 5.994 -2.092 -6.571 1.00 0.00 H new ATOM 0 HB2 GLU A 570 5.151 -4.045 -7.724 1.00 0.00 H new ATOM 0 HB3 GLU A 570 6.203 -4.554 -6.419 1.00 0.00 H new ATOM 0 HG2 GLU A 570 4.569 -5.902 -5.699 1.00 0.00 H new ATOM 0 HG3 GLU A 570 3.645 -4.481 -5.259 1.00 0.00 H new ATOM 84 N VAL A 571 3.728 -1.385 -7.482 1.00 0.00 N ATOM 85 CA VAL A 571 2.481 -0.720 -7.832 1.00 0.00 C ATOM 86 C VAL A 571 1.331 -1.716 -7.932 1.00 0.00 C ATOM 87 O VAL A 571 1.229 -2.470 -8.899 1.00 0.00 O ATOM 88 CB VAL A 571 2.603 0.042 -9.165 1.00 0.00 C ATOM 89 CG1 VAL A 571 1.366 0.893 -9.409 1.00 0.00 C ATOM 90 CG2 VAL A 571 3.859 0.900 -9.176 1.00 0.00 C ATOM 0 H VAL A 571 4.460 -1.313 -8.188 1.00 0.00 H new ATOM 0 HA VAL A 571 2.271 -0.008 -7.033 1.00 0.00 H new ATOM 0 HB VAL A 571 2.680 -0.686 -9.973 1.00 0.00 H new ATOM 0 HG11 VAL A 571 1.470 1.424 -10.355 1.00 0.00 H new ATOM 0 HG12 VAL A 571 0.485 0.252 -9.448 1.00 0.00 H new ATOM 0 HG13 VAL A 571 1.255 1.614 -8.599 1.00 0.00 H new ATOM 0 HG21 VAL A 571 3.929 1.431 -10.125 1.00 0.00 H new ATOM 0 HG22 VAL A 571 3.814 1.621 -8.360 1.00 0.00 H new ATOM 0 HG23 VAL A 571 4.735 0.264 -9.051 1.00 0.00 H new ATOM 100 N TRP A 572 0.463 -1.703 -6.926 1.00 0.00 N ATOM 101 CA TRP A 572 -0.690 -2.596 -6.893 1.00 0.00 C ATOM 102 C TRP A 572 -1.980 -1.789 -6.777 1.00 0.00 C ATOM 103 O TRP A 572 -2.069 -0.857 -5.978 1.00 0.00 O ATOM 104 CB TRP A 572 -0.563 -3.584 -5.723 1.00 0.00 C ATOM 105 CG TRP A 572 -1.873 -3.934 -5.074 1.00 0.00 C ATOM 106 CD1 TRP A 572 -2.686 -4.988 -5.378 1.00 0.00 C ATOM 107 CD2 TRP A 572 -2.519 -3.219 -4.015 1.00 0.00 C ATOM 108 NE1 TRP A 572 -3.800 -4.972 -4.572 1.00 0.00 N ATOM 109 CE2 TRP A 572 -3.721 -3.895 -3.726 1.00 0.00 C ATOM 110 CE3 TRP A 572 -2.200 -2.073 -3.281 1.00 0.00 C ATOM 111 CZ2 TRP A 572 -4.601 -3.461 -2.736 1.00 0.00 C ATOM 112 CZ3 TRP A 572 -3.074 -1.646 -2.299 1.00 0.00 C ATOM 113 CH2 TRP A 572 -4.261 -2.339 -2.035 1.00 0.00 C ATOM 0 H TRP A 572 0.536 -1.082 -6.120 1.00 0.00 H new ATOM 0 HA TRP A 572 -0.722 -3.164 -7.823 1.00 0.00 H new ATOM 0 HB2 TRP A 572 -0.092 -4.499 -6.083 1.00 0.00 H new ATOM 0 HB3 TRP A 572 0.101 -3.158 -4.971 1.00 0.00 H new ATOM 0 HD1 TRP A 572 -2.484 -5.726 -6.140 1.00 0.00 H new ATOM 0 HE1 TRP A 572 -4.561 -5.650 -4.599 1.00 0.00 H new ATOM 0 HE3 TRP A 572 -1.287 -1.531 -3.478 1.00 0.00 H new ATOM 0 HZ2 TRP A 572 -5.518 -3.993 -2.531 1.00 0.00 H new ATOM 0 HZ3 TRP A 572 -2.837 -0.762 -1.725 1.00 0.00 H new ATOM 0 HH2 TRP A 572 -4.922 -1.979 -1.261 1.00 0.00 H new ATOM 124 N THR A 573 -2.978 -2.151 -7.575 1.00 0.00 N ATOM 125 CA THR A 573 -4.257 -1.455 -7.549 1.00 0.00 C ATOM 126 C THR A 573 -5.253 -2.181 -6.656 1.00 0.00 C ATOM 127 O THR A 573 -5.566 -3.351 -6.878 1.00 0.00 O ATOM 128 CB THR A 573 -4.825 -1.313 -8.961 1.00 0.00 C ATOM 129 OG1 THR A 573 -3.801 -0.988 -9.884 1.00 0.00 O ATOM 130 CG2 THR A 573 -5.896 -0.249 -9.067 1.00 0.00 C ATOM 0 H THR A 573 -2.926 -2.919 -8.245 1.00 0.00 H new ATOM 0 HA THR A 573 -4.086 -0.459 -7.139 1.00 0.00 H new ATOM 0 HB THR A 573 -5.271 -2.280 -9.194 1.00 0.00 H new ATOM 0 HG1 THR A 573 -4.185 -0.903 -10.782 1.00 0.00 H new ATOM 0 HG21 THR A 573 -6.258 -0.198 -10.094 1.00 0.00 H new ATOM 0 HG22 THR A 573 -6.723 -0.498 -8.403 1.00 0.00 H new ATOM 0 HG23 THR A 573 -5.479 0.717 -8.781 1.00 0.00 H new ATOM 138 N ALA A 574 -5.748 -1.479 -5.644 1.00 0.00 N ATOM 139 CA ALA A 574 -6.709 -2.053 -4.713 1.00 0.00 C ATOM 140 C ALA A 574 -8.042 -2.326 -5.400 1.00 0.00 C ATOM 141 O ALA A 574 -8.778 -1.401 -5.738 1.00 0.00 O ATOM 142 CB ALA A 574 -6.907 -1.126 -3.522 1.00 0.00 C ATOM 0 H ALA A 574 -5.499 -0.510 -5.448 1.00 0.00 H new ATOM 0 HA ALA A 574 -6.312 -3.004 -4.358 1.00 0.00 H new ATOM 0 HB1 ALA A 574 -7.628 -1.567 -2.834 1.00 0.00 H new ATOM 0 HB2 ALA A 574 -5.956 -0.984 -3.009 1.00 0.00 H new ATOM 0 HB3 ALA A 574 -7.279 -0.162 -3.869 1.00 0.00 H new ATOM 148 N THR A 575 -8.353 -3.601 -5.598 1.00 0.00 N ATOM 149 CA THR A 575 -9.607 -3.984 -6.234 1.00 0.00 C ATOM 150 C THR A 575 -10.778 -3.693 -5.302 1.00 0.00 C ATOM 151 O THR A 575 -11.901 -3.456 -5.748 1.00 0.00 O ATOM 152 CB THR A 575 -9.585 -5.465 -6.612 1.00 0.00 C ATOM 153 OG1 THR A 575 -9.293 -6.269 -5.482 1.00 0.00 O ATOM 154 CG2 THR A 575 -8.569 -5.791 -7.686 1.00 0.00 C ATOM 0 H THR A 575 -7.757 -4.384 -5.329 1.00 0.00 H new ATOM 0 HA THR A 575 -9.729 -3.398 -7.145 1.00 0.00 H new ATOM 0 HB THR A 575 -10.581 -5.680 -6.999 1.00 0.00 H new ATOM 0 HG1 THR A 575 -9.285 -7.213 -5.745 1.00 0.00 H new ATOM 0 HG21 THR A 575 -8.604 -6.858 -7.908 1.00 0.00 H new ATOM 0 HG22 THR A 575 -8.799 -5.224 -8.588 1.00 0.00 H new ATOM 0 HG23 THR A 575 -7.571 -5.526 -7.336 1.00 0.00 H new ATOM 162 N THR A 576 -10.497 -3.702 -4.002 1.00 0.00 N ATOM 163 CA THR A 576 -11.507 -3.429 -2.989 1.00 0.00 C ATOM 164 C THR A 576 -10.934 -2.512 -1.912 1.00 0.00 C ATOM 165 O THR A 576 -9.717 -2.400 -1.772 1.00 0.00 O ATOM 166 CB THR A 576 -11.998 -4.734 -2.361 1.00 0.00 C ATOM 167 OG1 THR A 576 -10.903 -5.554 -1.992 1.00 0.00 O ATOM 168 CG2 THR A 576 -12.888 -5.544 -3.278 1.00 0.00 C ATOM 0 H THR A 576 -9.570 -3.897 -3.625 1.00 0.00 H new ATOM 0 HA THR A 576 -12.352 -2.932 -3.465 1.00 0.00 H new ATOM 0 HB THR A 576 -12.580 -4.434 -1.490 1.00 0.00 H new ATOM 0 HG1 THR A 576 -11.236 -6.384 -1.590 1.00 0.00 H new ATOM 0 HG21 THR A 576 -13.200 -6.456 -2.770 1.00 0.00 H new ATOM 0 HG22 THR A 576 -13.768 -4.957 -3.543 1.00 0.00 H new ATOM 0 HG23 THR A 576 -12.338 -5.803 -4.183 1.00 0.00 H new ATOM 176 N PRO A 577 -11.800 -1.840 -1.134 1.00 0.00 N ATOM 177 CA PRO A 577 -11.358 -0.933 -0.072 1.00 0.00 C ATOM 178 C PRO A 577 -10.242 -1.534 0.777 1.00 0.00 C ATOM 179 O PRO A 577 -10.463 -2.485 1.528 1.00 0.00 O ATOM 180 CB PRO A 577 -12.619 -0.737 0.763 1.00 0.00 C ATOM 181 CG PRO A 577 -13.741 -0.909 -0.203 1.00 0.00 C ATOM 182 CD PRO A 577 -13.270 -1.910 -1.227 1.00 0.00 C ATOM 0 HA PRO A 577 -10.942 -0.007 -0.469 1.00 0.00 H new ATOM 0 HB2 PRO A 577 -12.677 -1.466 1.571 1.00 0.00 H new ATOM 0 HB3 PRO A 577 -12.640 0.251 1.223 1.00 0.00 H new ATOM 0 HG2 PRO A 577 -14.639 -1.264 0.303 1.00 0.00 H new ATOM 0 HG3 PRO A 577 -13.996 0.040 -0.676 1.00 0.00 H new ATOM 0 HD2 PRO A 577 -13.638 -2.912 -1.006 1.00 0.00 H new ATOM 0 HD3 PRO A 577 -13.621 -1.655 -2.227 1.00 0.00 H new ATOM 190 N THR A 578 -9.042 -0.976 0.652 1.00 0.00 N ATOM 191 CA THR A 578 -7.891 -1.460 1.409 1.00 0.00 C ATOM 192 C THR A 578 -7.222 -0.322 2.180 1.00 0.00 C ATOM 193 O THR A 578 -6.929 0.733 1.620 1.00 0.00 O ATOM 194 CB THR A 578 -6.881 -2.138 0.476 1.00 0.00 C ATOM 195 OG1 THR A 578 -7.465 -3.261 -0.161 1.00 0.00 O ATOM 196 CG2 THR A 578 -5.634 -2.616 1.188 1.00 0.00 C ATOM 0 H THR A 578 -8.841 -0.189 0.035 1.00 0.00 H new ATOM 0 HA THR A 578 -8.248 -2.194 2.131 1.00 0.00 H new ATOM 0 HB THR A 578 -6.597 -1.373 -0.247 1.00 0.00 H new ATOM 0 HG1 THR A 578 -8.237 -2.972 -0.691 1.00 0.00 H new ATOM 0 HG21 THR A 578 -4.962 -3.086 0.470 1.00 0.00 H new ATOM 0 HG22 THR A 578 -5.132 -1.767 1.653 1.00 0.00 H new ATOM 0 HG23 THR A 578 -5.908 -3.340 1.955 1.00 0.00 H new ATOM 204 N TYR A 579 -6.992 -0.549 3.470 1.00 0.00 N ATOM 205 CA TYR A 579 -6.363 0.449 4.333 1.00 0.00 C ATOM 206 C TYR A 579 -4.842 0.398 4.217 1.00 0.00 C ATOM 207 O TYR A 579 -4.270 -0.630 3.854 1.00 0.00 O ATOM 208 CB TYR A 579 -6.780 0.217 5.787 1.00 0.00 C ATOM 209 CG TYR A 579 -8.277 0.187 5.983 1.00 0.00 C ATOM 210 CD1 TYR A 579 -9.067 1.244 5.558 1.00 0.00 C ATOM 211 CD2 TYR A 579 -8.901 -0.898 6.586 1.00 0.00 C ATOM 212 CE1 TYR A 579 -10.436 1.227 5.726 1.00 0.00 C ATOM 213 CE2 TYR A 579 -10.272 -0.925 6.758 1.00 0.00 C ATOM 214 CZ TYR A 579 -11.035 0.140 6.327 1.00 0.00 C ATOM 215 OH TYR A 579 -12.400 0.117 6.497 1.00 0.00 O ATOM 0 H TYR A 579 -7.233 -1.420 3.944 1.00 0.00 H new ATOM 0 HA TYR A 579 -6.697 1.435 4.011 1.00 0.00 H new ATOM 0 HB2 TYR A 579 -6.357 -0.726 6.133 1.00 0.00 H new ATOM 0 HB3 TYR A 579 -6.355 1.004 6.409 1.00 0.00 H new ATOM 0 HD1 TYR A 579 -8.602 2.097 5.086 1.00 0.00 H new ATOM 0 HD2 TYR A 579 -8.306 -1.733 6.925 1.00 0.00 H new ATOM 0 HE1 TYR A 579 -11.035 2.060 5.389 1.00 0.00 H new ATOM 0 HE2 TYR A 579 -10.743 -1.776 7.227 1.00 0.00 H new ATOM 0 HH TYR A 579 -12.661 -0.720 6.935 1.00 0.00 H new ATOM 225 N CYS A 580 -4.193 1.515 4.534 1.00 0.00 N ATOM 226 CA CYS A 580 -2.740 1.605 4.473 1.00 0.00 C ATOM 227 C CYS A 580 -2.109 1.071 5.754 1.00 0.00 C ATOM 228 O CYS A 580 -2.431 1.521 6.849 1.00 0.00 O ATOM 229 CB CYS A 580 -2.309 3.055 4.243 1.00 0.00 C ATOM 230 SG CYS A 580 -0.542 3.261 3.922 1.00 0.00 S ATOM 0 H CYS A 580 -4.654 2.373 4.837 1.00 0.00 H new ATOM 0 HA CYS A 580 -2.396 0.994 3.638 1.00 0.00 H new ATOM 0 HB2 CYS A 580 -2.869 3.459 3.400 1.00 0.00 H new ATOM 0 HB3 CYS A 580 -2.579 3.646 5.118 1.00 0.00 H new ATOM 0 HG CYS A 580 -0.178 4.463 4.256 1.00 0.00 H new ATOM 235 N TYR A 581 -1.204 0.112 5.607 1.00 0.00 N ATOM 236 CA TYR A 581 -0.525 -0.479 6.754 1.00 0.00 C ATOM 237 C TYR A 581 0.345 0.551 7.476 1.00 0.00 C ATOM 238 O TYR A 581 0.821 0.304 8.584 1.00 0.00 O ATOM 239 CB TYR A 581 0.338 -1.658 6.299 1.00 0.00 C ATOM 240 CG TYR A 581 0.150 -2.905 7.131 1.00 0.00 C ATOM 241 CD1 TYR A 581 -1.111 -3.458 7.311 1.00 0.00 C ATOM 242 CD2 TYR A 581 1.233 -3.528 7.736 1.00 0.00 C ATOM 243 CE1 TYR A 581 -1.287 -4.599 8.071 1.00 0.00 C ATOM 244 CE2 TYR A 581 1.066 -4.669 8.498 1.00 0.00 C ATOM 245 CZ TYR A 581 -0.196 -5.200 8.663 1.00 0.00 C ATOM 246 OH TYR A 581 -0.367 -6.336 9.420 1.00 0.00 O ATOM 0 H TYR A 581 -0.923 -0.273 4.705 1.00 0.00 H new ATOM 0 HA TYR A 581 -1.285 -0.830 7.451 1.00 0.00 H new ATOM 0 HB2 TYR A 581 0.105 -1.887 5.259 1.00 0.00 H new ATOM 0 HB3 TYR A 581 1.387 -1.364 6.333 1.00 0.00 H new ATOM 0 HD1 TYR A 581 -1.968 -2.989 6.850 1.00 0.00 H new ATOM 0 HD2 TYR A 581 2.223 -3.114 7.609 1.00 0.00 H new ATOM 0 HE1 TYR A 581 -2.274 -5.018 8.201 1.00 0.00 H new ATOM 0 HE2 TYR A 581 1.919 -5.142 8.962 1.00 0.00 H new ATOM 0 HH TYR A 581 0.501 -6.633 9.765 1.00 0.00 H new ATOM 256 N GLU A 582 0.556 1.700 6.838 1.00 0.00 N ATOM 257 CA GLU A 582 1.380 2.756 7.418 1.00 0.00 C ATOM 258 C GLU A 582 0.555 3.714 8.277 1.00 0.00 C ATOM 259 O GLU A 582 0.847 3.908 9.457 1.00 0.00 O ATOM 260 CB GLU A 582 2.091 3.537 6.311 1.00 0.00 C ATOM 261 CG GLU A 582 3.034 4.613 6.832 1.00 0.00 C ATOM 262 CD GLU A 582 2.309 5.887 7.216 1.00 0.00 C ATOM 263 OE1 GLU A 582 1.907 6.640 6.304 1.00 0.00 O ATOM 264 OE2 GLU A 582 2.142 6.133 8.429 1.00 0.00 O ATOM 0 H GLU A 582 0.168 1.923 5.921 1.00 0.00 H new ATOM 0 HA GLU A 582 2.118 2.279 8.063 1.00 0.00 H new ATOM 0 HB2 GLU A 582 2.656 2.840 5.692 1.00 0.00 H new ATOM 0 HB3 GLU A 582 1.343 4.001 5.668 1.00 0.00 H new ATOM 0 HG2 GLU A 582 3.572 4.230 7.699 1.00 0.00 H new ATOM 0 HG3 GLU A 582 3.779 4.839 6.069 1.00 0.00 H new ATOM 271 N CYS A 583 -0.463 4.326 7.678 1.00 0.00 N ATOM 272 CA CYS A 583 -1.307 5.280 8.396 1.00 0.00 C ATOM 273 C CYS A 583 -2.744 4.781 8.540 1.00 0.00 C ATOM 274 O CYS A 583 -3.641 5.553 8.880 1.00 0.00 O ATOM 275 CB CYS A 583 -1.302 6.627 7.674 1.00 0.00 C ATOM 276 SG CYS A 583 -1.797 6.534 5.936 1.00 0.00 S ATOM 0 H CYS A 583 -0.724 4.180 6.703 1.00 0.00 H new ATOM 0 HA CYS A 583 -0.892 5.393 9.398 1.00 0.00 H new ATOM 0 HB2 CYS A 583 -1.973 7.310 8.196 1.00 0.00 H new ATOM 0 HB3 CYS A 583 -0.302 7.056 7.734 1.00 0.00 H new ATOM 0 HG CYS A 583 -1.764 7.723 5.411 1.00 0.00 H new ATOM 281 N GLU A 584 -2.964 3.494 8.285 1.00 0.00 N ATOM 282 CA GLU A 584 -4.301 2.910 8.393 1.00 0.00 C ATOM 283 C GLU A 584 -5.336 3.778 7.679 1.00 0.00 C ATOM 284 O GLU A 584 -6.362 4.141 8.256 1.00 0.00 O ATOM 285 CB GLU A 584 -4.686 2.739 9.863 1.00 0.00 C ATOM 286 CG GLU A 584 -3.873 1.676 10.585 1.00 0.00 C ATOM 287 CD GLU A 584 -4.701 0.463 10.962 1.00 0.00 C ATOM 288 OE1 GLU A 584 -5.243 -0.193 10.048 1.00 0.00 O ATOM 289 OE2 GLU A 584 -4.807 0.170 12.171 1.00 0.00 O ATOM 0 H GLU A 584 -2.237 2.836 8.003 1.00 0.00 H new ATOM 0 HA GLU A 584 -4.284 1.932 7.913 1.00 0.00 H new ATOM 0 HB2 GLU A 584 -4.560 3.692 10.376 1.00 0.00 H new ATOM 0 HB3 GLU A 584 -5.743 2.481 9.926 1.00 0.00 H new ATOM 0 HG2 GLU A 584 -3.045 1.363 9.949 1.00 0.00 H new ATOM 0 HG3 GLU A 584 -3.437 2.107 11.486 1.00 0.00 H new ATOM 296 N GLY A 585 -5.055 4.114 6.425 1.00 0.00 N ATOM 297 CA GLY A 585 -5.966 4.944 5.658 1.00 0.00 C ATOM 298 C GLY A 585 -6.457 4.270 4.392 1.00 0.00 C ATOM 299 O GLY A 585 -5.666 3.909 3.521 1.00 0.00 O ATOM 0 H GLY A 585 -4.213 3.827 5.926 1.00 0.00 H new ATOM 0 HA2 GLY A 585 -6.822 5.205 6.280 1.00 0.00 H new ATOM 0 HA3 GLY A 585 -5.466 5.877 5.396 1.00 0.00 H new ATOM 303 N LEU A 586 -7.773 4.109 4.293 1.00 0.00 N ATOM 304 CA LEU A 586 -8.397 3.484 3.130 1.00 0.00 C ATOM 305 C LEU A 586 -7.827 4.042 1.827 1.00 0.00 C ATOM 306 O LEU A 586 -7.679 5.253 1.671 1.00 0.00 O ATOM 307 CB LEU A 586 -9.909 3.705 3.172 1.00 0.00 C ATOM 308 CG LEU A 586 -10.703 2.923 2.130 1.00 0.00 C ATOM 309 CD1 LEU A 586 -10.842 1.468 2.544 1.00 0.00 C ATOM 310 CD2 LEU A 586 -12.072 3.554 1.920 1.00 0.00 C ATOM 0 H LEU A 586 -8.434 4.406 5.011 1.00 0.00 H new ATOM 0 HA LEU A 586 -8.182 2.416 3.163 1.00 0.00 H new ATOM 0 HB2 LEU A 586 -10.273 3.434 4.163 1.00 0.00 H new ATOM 0 HB3 LEU A 586 -10.110 4.768 3.038 1.00 0.00 H new ATOM 0 HG LEU A 586 -10.160 2.958 1.186 1.00 0.00 H new ATOM 0 HD11 LEU A 586 -11.411 0.927 1.788 1.00 0.00 H new ATOM 0 HD12 LEU A 586 -9.853 1.021 2.641 1.00 0.00 H new ATOM 0 HD13 LEU A 586 -11.362 1.410 3.500 1.00 0.00 H new ATOM 0 HD21 LEU A 586 -12.625 2.984 1.174 1.00 0.00 H new ATOM 0 HD22 LEU A 586 -12.623 3.550 2.861 1.00 0.00 H new ATOM 0 HD23 LEU A 586 -11.950 4.581 1.575 1.00 0.00 H new ATOM 322 N LEU A 587 -7.513 3.147 0.895 1.00 0.00 N ATOM 323 CA LEU A 587 -6.962 3.547 -0.396 1.00 0.00 C ATOM 324 C LEU A 587 -8.068 3.678 -1.439 1.00 0.00 C ATOM 325 O LEU A 587 -7.895 3.292 -2.595 1.00 0.00 O ATOM 326 CB LEU A 587 -5.919 2.530 -0.866 1.00 0.00 C ATOM 327 CG LEU A 587 -4.596 2.552 -0.093 1.00 0.00 C ATOM 328 CD1 LEU A 587 -4.408 1.258 0.685 1.00 0.00 C ATOM 329 CD2 LEU A 587 -3.427 2.780 -1.041 1.00 0.00 C ATOM 0 H LEU A 587 -7.631 2.140 1.009 1.00 0.00 H new ATOM 0 HA LEU A 587 -6.482 4.518 -0.275 1.00 0.00 H new ATOM 0 HB2 LEU A 587 -6.349 1.531 -0.792 1.00 0.00 H new ATOM 0 HB3 LEU A 587 -5.709 2.709 -1.920 1.00 0.00 H new ATOM 0 HG LEU A 587 -4.629 3.378 0.618 1.00 0.00 H new ATOM 0 HD11 LEU A 587 -3.463 1.293 1.227 1.00 0.00 H new ATOM 0 HD12 LEU A 587 -5.228 1.137 1.393 1.00 0.00 H new ATOM 0 HD13 LEU A 587 -4.398 0.416 -0.007 1.00 0.00 H new ATOM 0 HD21 LEU A 587 -2.496 2.793 -0.474 1.00 0.00 H new ATOM 0 HD22 LEU A 587 -3.393 1.976 -1.777 1.00 0.00 H new ATOM 0 HD23 LEU A 587 -3.554 3.735 -1.552 1.00 0.00 H new ATOM 341 N TRP A 588 -9.204 4.223 -1.018 1.00 0.00 N ATOM 342 CA TRP A 588 -10.345 4.405 -1.908 1.00 0.00 C ATOM 343 C TRP A 588 -10.554 5.883 -2.226 1.00 0.00 C ATOM 344 O TRP A 588 -9.679 6.712 -1.976 1.00 0.00 O ATOM 345 CB TRP A 588 -11.608 3.819 -1.271 1.00 0.00 C ATOM 346 CG TRP A 588 -12.336 2.871 -2.171 1.00 0.00 C ATOM 347 CD1 TRP A 588 -13.683 2.802 -2.381 1.00 0.00 C ATOM 348 CD2 TRP A 588 -11.750 1.852 -2.982 1.00 0.00 C ATOM 349 NE1 TRP A 588 -13.969 1.802 -3.280 1.00 0.00 N ATOM 350 CE2 TRP A 588 -12.797 1.204 -3.663 1.00 0.00 C ATOM 351 CE3 TRP A 588 -10.439 1.428 -3.198 1.00 0.00 C ATOM 352 CZ2 TRP A 588 -12.568 0.153 -4.548 1.00 0.00 C ATOM 353 CZ3 TRP A 588 -10.214 0.387 -4.074 1.00 0.00 C ATOM 354 CH2 TRP A 588 -11.271 -0.240 -4.740 1.00 0.00 C ATOM 0 H TRP A 588 -9.359 4.547 -0.063 1.00 0.00 H new ATOM 0 HA TRP A 588 -10.140 3.879 -2.841 1.00 0.00 H new ATOM 0 HB2 TRP A 588 -11.336 3.301 -0.351 1.00 0.00 H new ATOM 0 HB3 TRP A 588 -12.278 4.633 -0.993 1.00 0.00 H new ATOM 0 HD1 TRP A 588 -14.417 3.440 -1.910 1.00 0.00 H new ATOM 0 HE1 TRP A 588 -14.901 1.547 -3.608 1.00 0.00 H new ATOM 0 HE3 TRP A 588 -9.615 1.906 -2.689 1.00 0.00 H new ATOM 0 HZ2 TRP A 588 -13.383 -0.333 -5.063 1.00 0.00 H new ATOM 0 HZ3 TRP A 588 -9.203 0.050 -4.249 1.00 0.00 H new ATOM 0 HH2 TRP A 588 -11.060 -1.052 -5.420 1.00 0.00 H new ATOM 401 N ARG A 592 -8.118 4.049 -6.684 1.00 0.00 N ATOM 402 CA ARG A 592 -7.984 2.851 -5.858 1.00 0.00 C ATOM 403 C ARG A 592 -6.540 2.349 -5.843 1.00 0.00 C ATOM 404 O ARG A 592 -6.135 1.628 -4.932 1.00 0.00 O ATOM 405 CB ARG A 592 -8.913 1.750 -6.368 1.00 0.00 C ATOM 406 CG ARG A 592 -8.966 1.644 -7.886 1.00 0.00 C ATOM 407 CD ARG A 592 -9.596 0.334 -8.335 1.00 0.00 C ATOM 408 NE ARG A 592 -10.848 0.549 -9.055 1.00 0.00 N ATOM 409 CZ ARG A 592 -11.406 -0.354 -9.859 1.00 0.00 C ATOM 410 NH1 ARG A 592 -10.829 -1.534 -10.046 1.00 0.00 N ATOM 411 NH2 ARG A 592 -12.546 -0.076 -10.477 1.00 0.00 N ATOM 0 HA ARG A 592 -8.265 3.114 -4.838 1.00 0.00 H new ATOM 0 HB2 ARG A 592 -8.588 0.794 -5.958 1.00 0.00 H new ATOM 0 HB3 ARG A 592 -9.919 1.933 -5.991 1.00 0.00 H new ATOM 0 HG2 ARG A 592 -9.537 2.480 -8.290 1.00 0.00 H new ATOM 0 HG3 ARG A 592 -7.957 1.721 -8.292 1.00 0.00 H new ATOM 0 HD2 ARG A 592 -8.897 -0.204 -8.975 1.00 0.00 H new ATOM 0 HD3 ARG A 592 -9.781 -0.296 -7.465 1.00 0.00 H new ATOM 0 HE ARG A 592 -11.323 1.444 -8.935 1.00 0.00 H new ATOM 0 HH11 ARG A 592 -9.953 -1.754 -9.573 1.00 0.00 H new ATOM 0 HH12 ARG A 592 -11.262 -2.221 -10.663 1.00 0.00 H new ATOM 0 HH21 ARG A 592 -12.995 0.829 -10.336 1.00 0.00 H new ATOM 0 HH22 ARG A 592 -12.974 -0.767 -11.093 1.00 0.00 H new ATOM 425 N GLN A 593 -5.771 2.736 -6.861 1.00 0.00 N ATOM 426 CA GLN A 593 -4.371 2.330 -6.979 1.00 0.00 C ATOM 427 C GLN A 593 -3.641 2.419 -5.640 1.00 0.00 C ATOM 428 O GLN A 593 -4.045 3.165 -4.748 1.00 0.00 O ATOM 429 CB GLN A 593 -3.657 3.202 -8.015 1.00 0.00 C ATOM 430 CG GLN A 593 -2.542 2.479 -8.752 1.00 0.00 C ATOM 431 CD GLN A 593 -1.919 3.328 -9.844 1.00 0.00 C ATOM 432 OE1 GLN A 593 -1.871 4.554 -9.742 1.00 0.00 O ATOM 433 NE2 GLN A 593 -1.441 2.678 -10.898 1.00 0.00 N ATOM 0 H GLN A 593 -6.097 3.334 -7.620 1.00 0.00 H new ATOM 0 HA GLN A 593 -4.356 1.289 -7.301 1.00 0.00 H new ATOM 0 HB2 GLN A 593 -4.387 3.562 -8.740 1.00 0.00 H new ATOM 0 HB3 GLN A 593 -3.243 4.079 -7.517 1.00 0.00 H new ATOM 0 HG2 GLN A 593 -1.771 2.186 -8.040 1.00 0.00 H new ATOM 0 HG3 GLN A 593 -2.936 1.562 -9.190 1.00 0.00 H new ATOM 0 HE21 GLN A 593 -1.502 1.661 -10.941 1.00 0.00 H new ATOM 0 HE22 GLN A 593 -1.013 3.196 -11.665 1.00 0.00 H new ATOM 442 N GLY A 594 -2.561 1.652 -5.510 1.00 0.00 N ATOM 443 CA GLY A 594 -1.786 1.654 -4.282 1.00 0.00 C ATOM 444 C GLY A 594 -0.467 0.920 -4.428 1.00 0.00 C ATOM 445 O GLY A 594 -0.069 0.553 -5.534 1.00 0.00 O ATOM 0 H GLY A 594 -2.209 1.028 -6.236 1.00 0.00 H new ATOM 0 HA2 GLY A 594 -1.594 2.683 -3.979 1.00 0.00 H new ATOM 0 HA3 GLY A 594 -2.370 1.191 -3.487 1.00 0.00 H new ATOM 449 N MET A 595 0.208 0.705 -3.306 1.00 0.00 N ATOM 450 CA MET A 595 1.488 0.009 -3.298 1.00 0.00 C ATOM 451 C MET A 595 1.415 -1.222 -2.400 1.00 0.00 C ATOM 452 O MET A 595 0.712 -1.217 -1.392 1.00 0.00 O ATOM 453 CB MET A 595 2.593 0.947 -2.809 1.00 0.00 C ATOM 454 CG MET A 595 2.962 2.024 -3.815 1.00 0.00 C ATOM 455 SD MET A 595 3.731 1.351 -5.298 1.00 0.00 S ATOM 456 CE MET A 595 5.032 0.355 -4.575 1.00 0.00 C ATOM 0 H MET A 595 -0.112 1.005 -2.385 1.00 0.00 H new ATOM 0 HA MET A 595 1.718 -0.311 -4.314 1.00 0.00 H new ATOM 0 HB2 MET A 595 2.272 1.422 -1.882 1.00 0.00 H new ATOM 0 HB3 MET A 595 3.481 0.359 -2.576 1.00 0.00 H new ATOM 0 HG2 MET A 595 2.066 2.578 -4.094 1.00 0.00 H new ATOM 0 HG3 MET A 595 3.643 2.735 -3.347 1.00 0.00 H new ATOM 0 HE1 MET A 595 5.688 -0.015 -5.363 1.00 0.00 H new ATOM 0 HE2 MET A 595 5.610 0.962 -3.878 1.00 0.00 H new ATOM 0 HE3 MET A 595 4.592 -0.489 -4.043 1.00 0.00 H new ATOM 466 N ARG A 596 2.133 -2.277 -2.770 1.00 0.00 N ATOM 467 CA ARG A 596 2.130 -3.506 -1.986 1.00 0.00 C ATOM 468 C ARG A 596 3.486 -4.200 -2.048 1.00 0.00 C ATOM 469 O ARG A 596 4.128 -4.246 -3.096 1.00 0.00 O ATOM 470 CB ARG A 596 1.030 -4.444 -2.491 1.00 0.00 C ATOM 471 CG ARG A 596 1.087 -5.852 -1.911 1.00 0.00 C ATOM 472 CD ARG A 596 0.667 -6.886 -2.941 1.00 0.00 C ATOM 473 NE ARG A 596 0.722 -8.245 -2.409 1.00 0.00 N ATOM 474 CZ ARG A 596 0.770 -9.337 -3.168 1.00 0.00 C ATOM 475 NH1 ARG A 596 0.766 -9.236 -4.492 1.00 0.00 N ATOM 476 NH2 ARG A 596 0.820 -10.536 -2.603 1.00 0.00 N ATOM 0 H ARG A 596 2.721 -2.306 -3.603 1.00 0.00 H new ATOM 0 HA ARG A 596 1.932 -3.249 -0.946 1.00 0.00 H new ATOM 0 HB2 ARG A 596 0.060 -4.006 -2.255 1.00 0.00 H new ATOM 0 HB3 ARG A 596 1.095 -4.509 -3.577 1.00 0.00 H new ATOM 0 HG2 ARG A 596 2.099 -6.066 -1.568 1.00 0.00 H new ATOM 0 HG3 ARG A 596 0.435 -5.916 -1.040 1.00 0.00 H new ATOM 0 HD2 ARG A 596 -0.347 -6.670 -3.278 1.00 0.00 H new ATOM 0 HD3 ARG A 596 1.316 -6.812 -3.814 1.00 0.00 H new ATOM 0 HE ARG A 596 0.724 -8.364 -1.396 1.00 0.00 H new ATOM 0 HH11 ARG A 596 0.726 -8.317 -4.933 1.00 0.00 H new ATOM 0 HH12 ARG A 596 0.803 -10.077 -5.068 1.00 0.00 H new ATOM 0 HH21 ARG A 596 0.822 -10.621 -1.587 1.00 0.00 H new ATOM 0 HH22 ARG A 596 0.857 -11.373 -3.185 1.00 0.00 H new ATOM 490 N CYS A 597 3.908 -4.751 -0.914 1.00 0.00 N ATOM 491 CA CYS A 597 5.181 -5.456 -0.836 1.00 0.00 C ATOM 492 C CYS A 597 5.068 -6.840 -1.471 1.00 0.00 C ATOM 493 O CYS A 597 4.030 -7.494 -1.375 1.00 0.00 O ATOM 494 CB CYS A 597 5.630 -5.583 0.622 1.00 0.00 C ATOM 495 SG CYS A 597 7.211 -6.433 0.836 1.00 0.00 S ATOM 0 H CYS A 597 3.387 -4.722 -0.038 1.00 0.00 H new ATOM 0 HA CYS A 597 5.926 -4.881 -1.386 1.00 0.00 H new ATOM 0 HB2 CYS A 597 5.704 -4.586 1.056 1.00 0.00 H new ATOM 0 HB3 CYS A 597 4.863 -6.118 1.182 1.00 0.00 H new ATOM 0 HG CYS A 597 8.154 -5.746 0.263 1.00 0.00 H new ATOM 500 N THR A 598 6.142 -7.281 -2.119 1.00 0.00 N ATOM 501 CA THR A 598 6.159 -8.588 -2.768 1.00 0.00 C ATOM 502 C THR A 598 6.844 -9.624 -1.885 1.00 0.00 C ATOM 503 O THR A 598 7.455 -10.572 -2.378 1.00 0.00 O ATOM 504 CB THR A 598 6.873 -8.505 -4.119 1.00 0.00 C ATOM 505 OG1 THR A 598 8.277 -8.469 -3.943 1.00 0.00 O ATOM 506 CG2 THR A 598 6.481 -7.289 -4.931 1.00 0.00 C ATOM 0 H THR A 598 7.010 -6.754 -2.209 1.00 0.00 H new ATOM 0 HA THR A 598 5.126 -8.896 -2.929 1.00 0.00 H new ATOM 0 HB THR A 598 6.566 -9.399 -4.662 1.00 0.00 H new ATOM 0 HG1 THR A 598 8.718 -8.736 -4.776 1.00 0.00 H new ATOM 0 HG21 THR A 598 7.024 -7.292 -5.876 1.00 0.00 H new ATOM 0 HG22 THR A 598 5.409 -7.313 -5.128 1.00 0.00 H new ATOM 0 HG23 THR A 598 6.727 -6.385 -4.374 1.00 0.00 H new ATOM 514 N GLU A 599 6.740 -9.434 -0.574 1.00 0.00 N ATOM 515 CA GLU A 599 7.352 -10.349 0.383 1.00 0.00 C ATOM 516 C GLU A 599 6.446 -10.563 1.593 1.00 0.00 C ATOM 517 O GLU A 599 6.316 -11.680 2.093 1.00 0.00 O ATOM 518 CB GLU A 599 8.712 -9.814 0.841 1.00 0.00 C ATOM 519 CG GLU A 599 9.487 -9.094 -0.252 1.00 0.00 C ATOM 520 CD GLU A 599 10.987 -9.148 -0.035 1.00 0.00 C ATOM 521 OE1 GLU A 599 11.413 -9.309 1.128 1.00 0.00 O ATOM 522 OE2 GLU A 599 11.734 -9.027 -1.027 1.00 0.00 O ATOM 0 H GLU A 599 6.238 -8.654 -0.150 1.00 0.00 H new ATOM 0 HA GLU A 599 7.495 -11.307 -0.116 1.00 0.00 H new ATOM 0 HB2 GLU A 599 8.561 -9.131 1.677 1.00 0.00 H new ATOM 0 HB3 GLU A 599 9.312 -10.644 1.213 1.00 0.00 H new ATOM 0 HG2 GLU A 599 9.247 -9.540 -1.217 1.00 0.00 H new ATOM 0 HG3 GLU A 599 9.167 -8.053 -0.294 1.00 0.00 H new ATOM 529 N CYS A 600 5.822 -9.484 2.061 1.00 0.00 N ATOM 530 CA CYS A 600 4.933 -9.558 3.215 1.00 0.00 C ATOM 531 C CYS A 600 3.485 -9.295 2.809 1.00 0.00 C ATOM 532 O CYS A 600 2.556 -9.636 3.540 1.00 0.00 O ATOM 533 CB CYS A 600 5.363 -8.549 4.283 1.00 0.00 C ATOM 534 SG CYS A 600 7.152 -8.447 4.531 1.00 0.00 S ATOM 0 H CYS A 600 5.916 -8.551 1.659 1.00 0.00 H new ATOM 0 HA CYS A 600 4.999 -10.566 3.626 1.00 0.00 H new ATOM 0 HB2 CYS A 600 4.989 -7.563 4.007 1.00 0.00 H new ATOM 0 HB3 CYS A 600 4.891 -8.815 5.229 1.00 0.00 H new ATOM 0 HG CYS A 600 7.413 -7.566 5.451 1.00 0.00 H new ATOM 539 N GLY A 601 3.299 -8.682 1.643 1.00 0.00 N ATOM 540 CA GLY A 601 1.962 -8.382 1.171 1.00 0.00 C ATOM 541 C GLY A 601 1.409 -7.098 1.764 1.00 0.00 C ATOM 542 O GLY A 601 0.231 -6.789 1.595 1.00 0.00 O ATOM 0 H GLY A 601 4.050 -8.389 1.019 1.00 0.00 H new ATOM 0 HA2 GLY A 601 1.974 -8.301 0.084 1.00 0.00 H new ATOM 0 HA3 GLY A 601 1.298 -9.209 1.421 1.00 0.00 H new ATOM 546 N VAL A 602 2.262 -6.350 2.460 1.00 0.00 N ATOM 547 CA VAL A 602 1.848 -5.097 3.075 1.00 0.00 C ATOM 548 C VAL A 602 1.475 -4.067 2.014 1.00 0.00 C ATOM 549 O VAL A 602 2.299 -3.693 1.179 1.00 0.00 O ATOM 550 CB VAL A 602 2.958 -4.523 3.982 1.00 0.00 C ATOM 551 CG1 VAL A 602 4.235 -4.268 3.190 1.00 0.00 C ATOM 552 CG2 VAL A 602 2.482 -3.252 4.670 1.00 0.00 C ATOM 0 H VAL A 602 3.242 -6.591 2.610 1.00 0.00 H new ATOM 0 HA VAL A 602 0.972 -5.312 3.688 1.00 0.00 H new ATOM 0 HB VAL A 602 3.185 -5.263 4.750 1.00 0.00 H new ATOM 0 HG11 VAL A 602 5.000 -3.864 3.853 1.00 0.00 H new ATOM 0 HG12 VAL A 602 4.588 -5.204 2.757 1.00 0.00 H new ATOM 0 HG13 VAL A 602 4.032 -3.553 2.393 1.00 0.00 H new ATOM 0 HG21 VAL A 602 3.278 -2.862 5.305 1.00 0.00 H new ATOM 0 HG22 VAL A 602 2.220 -2.508 3.918 1.00 0.00 H new ATOM 0 HG23 VAL A 602 1.607 -3.475 5.281 1.00 0.00 H new ATOM 562 N LYS A 603 0.227 -3.614 2.044 1.00 0.00 N ATOM 563 CA LYS A 603 -0.244 -2.632 1.074 1.00 0.00 C ATOM 564 C LYS A 603 -0.286 -1.236 1.686 1.00 0.00 C ATOM 565 O LYS A 603 -0.689 -1.061 2.836 1.00 0.00 O ATOM 566 CB LYS A 603 -1.628 -3.012 0.548 1.00 0.00 C ATOM 567 CG LYS A 603 -1.801 -4.505 0.324 1.00 0.00 C ATOM 568 CD LYS A 603 -2.171 -4.824 -1.116 1.00 0.00 C ATOM 569 CE LYS A 603 -3.364 -5.763 -1.191 1.00 0.00 C ATOM 570 NZ LYS A 603 -4.529 -5.246 -0.421 1.00 0.00 N ATOM 0 H LYS A 603 -0.473 -3.909 2.725 1.00 0.00 H new ATOM 0 HA LYS A 603 0.459 -2.625 0.241 1.00 0.00 H new ATOM 0 HB2 LYS A 603 -2.384 -2.668 1.254 1.00 0.00 H new ATOM 0 HB3 LYS A 603 -1.808 -2.488 -0.391 1.00 0.00 H new ATOM 0 HG2 LYS A 603 -0.876 -5.020 0.584 1.00 0.00 H new ATOM 0 HG3 LYS A 603 -2.576 -4.885 0.990 1.00 0.00 H new ATOM 0 HD2 LYS A 603 -2.400 -3.900 -1.647 1.00 0.00 H new ATOM 0 HD3 LYS A 603 -1.318 -5.278 -1.620 1.00 0.00 H new ATOM 0 HE2 LYS A 603 -3.651 -5.902 -2.233 1.00 0.00 H new ATOM 0 HE3 LYS A 603 -3.080 -6.742 -0.805 1.00 0.00 H new ATOM 0 HZ1 LYS A 603 -5.321 -5.916 -0.498 1.00 0.00 H new ATOM 0 HZ2 LYS A 603 -4.264 -5.137 0.579 1.00 0.00 H new ATOM 0 HZ3 LYS A 603 -4.817 -4.323 -0.805 1.00 0.00 H new ATOM 584 N CYS A 604 0.142 -0.251 0.909 1.00 0.00 N ATOM 585 CA CYS A 604 0.167 1.135 1.365 1.00 0.00 C ATOM 586 C CYS A 604 -0.061 2.098 0.203 1.00 0.00 C ATOM 587 O CYS A 604 -0.187 1.679 -0.947 1.00 0.00 O ATOM 588 CB CYS A 604 1.501 1.447 2.046 1.00 0.00 C ATOM 589 SG CYS A 604 2.922 0.596 1.317 1.00 0.00 S ATOM 0 H CYS A 604 0.478 -0.385 -0.045 1.00 0.00 H new ATOM 0 HA CYS A 604 -0.641 1.267 2.085 1.00 0.00 H new ATOM 0 HB2 CYS A 604 1.675 2.522 2.004 1.00 0.00 H new ATOM 0 HB3 CYS A 604 1.431 1.176 3.099 1.00 0.00 H new ATOM 0 HG CYS A 604 3.292 -0.376 2.096 1.00 0.00 H new ATOM 595 N HIS A 605 -0.098 3.391 0.510 1.00 0.00 N ATOM 596 CA HIS A 605 -0.294 4.412 -0.509 1.00 0.00 C ATOM 597 C HIS A 605 0.997 4.625 -1.299 1.00 0.00 C ATOM 598 O HIS A 605 2.015 3.993 -1.018 1.00 0.00 O ATOM 599 CB HIS A 605 -0.745 5.726 0.132 1.00 0.00 C ATOM 600 CG HIS A 605 -2.158 5.697 0.636 1.00 0.00 C ATOM 601 ND1 HIS A 605 -2.483 5.691 1.978 1.00 0.00 N ATOM 602 CD2 HIS A 605 -3.338 5.675 -0.032 1.00 0.00 C ATOM 603 CE1 HIS A 605 -3.797 5.668 2.112 1.00 0.00 C ATOM 604 NE2 HIS A 605 -4.339 5.658 0.909 1.00 0.00 N ATOM 0 H HIS A 605 0.005 3.755 1.457 1.00 0.00 H new ATOM 0 HA HIS A 605 -1.072 4.075 -1.194 1.00 0.00 H new ATOM 0 HB2 HIS A 605 -0.078 5.964 0.961 1.00 0.00 H new ATOM 0 HB3 HIS A 605 -0.645 6.529 -0.598 1.00 0.00 H new ATOM 0 HD1 HIS A 605 -1.813 5.703 2.747 1.00 0.00 H new ATOM 0 HD2 HIS A 605 -3.467 5.671 -1.104 1.00 0.00 H new ATOM 0 HE1 HIS A 605 -4.336 5.659 3.048 1.00 0.00 H new ATOM 612 N GLU A 606 0.947 5.507 -2.290 1.00 0.00 N ATOM 613 CA GLU A 606 2.113 5.788 -3.124 1.00 0.00 C ATOM 614 C GLU A 606 3.262 6.375 -2.305 1.00 0.00 C ATOM 615 O GLU A 606 4.389 5.888 -2.369 1.00 0.00 O ATOM 616 CB GLU A 606 1.736 6.748 -4.253 1.00 0.00 C ATOM 617 CG GLU A 606 2.786 6.839 -5.349 1.00 0.00 C ATOM 618 CD GLU A 606 2.180 6.849 -6.738 1.00 0.00 C ATOM 619 OE1 GLU A 606 1.108 6.236 -6.923 1.00 0.00 O ATOM 620 OE2 GLU A 606 2.778 7.471 -7.642 1.00 0.00 O ATOM 0 H GLU A 606 0.113 6.040 -2.537 1.00 0.00 H new ATOM 0 HA GLU A 606 2.451 4.843 -3.549 1.00 0.00 H new ATOM 0 HB2 GLU A 606 0.791 6.427 -4.692 1.00 0.00 H new ATOM 0 HB3 GLU A 606 1.572 7.741 -3.835 1.00 0.00 H new ATOM 0 HG2 GLU A 606 3.376 7.745 -5.208 1.00 0.00 H new ATOM 0 HG3 GLU A 606 3.471 5.996 -5.262 1.00 0.00 H new ATOM 627 N LYS A 607 2.975 7.428 -1.546 1.00 0.00 N ATOM 628 CA LYS A 607 3.996 8.080 -0.728 1.00 0.00 C ATOM 629 C LYS A 607 4.197 7.345 0.594 1.00 0.00 C ATOM 630 O LYS A 607 5.322 7.207 1.079 1.00 0.00 O ATOM 631 CB LYS A 607 3.612 9.537 -0.455 1.00 0.00 C ATOM 632 CG LYS A 607 2.905 10.212 -1.618 1.00 0.00 C ATOM 633 CD LYS A 607 2.785 11.713 -1.403 1.00 0.00 C ATOM 634 CE LYS A 607 1.511 12.068 -0.654 1.00 0.00 C ATOM 635 NZ LYS A 607 1.713 13.217 0.272 1.00 0.00 N ATOM 0 H LYS A 607 2.048 7.848 -1.479 1.00 0.00 H new ATOM 0 HA LYS A 607 4.933 8.053 -1.284 1.00 0.00 H new ATOM 0 HB2 LYS A 607 2.966 9.575 0.422 1.00 0.00 H new ATOM 0 HB3 LYS A 607 4.513 10.101 -0.212 1.00 0.00 H new ATOM 0 HG2 LYS A 607 3.453 10.018 -2.540 1.00 0.00 H new ATOM 0 HG3 LYS A 607 1.912 9.781 -1.741 1.00 0.00 H new ATOM 0 HD2 LYS A 607 3.649 12.072 -0.844 1.00 0.00 H new ATOM 0 HD3 LYS A 607 2.795 12.222 -2.367 1.00 0.00 H new ATOM 0 HE2 LYS A 607 0.725 12.312 -1.369 1.00 0.00 H new ATOM 0 HE3 LYS A 607 1.169 11.201 -0.088 1.00 0.00 H new ATOM 0 HZ1 LYS A 607 0.821 13.428 0.764 1.00 0.00 H new ATOM 0 HZ2 LYS A 607 2.445 12.975 0.971 1.00 0.00 H new ATOM 0 HZ3 LYS A 607 2.015 14.051 -0.271 1.00 0.00 H new ATOM 649 N CYS A 608 3.100 6.880 1.176 1.00 0.00 N ATOM 650 CA CYS A 608 3.156 6.165 2.445 1.00 0.00 C ATOM 651 C CYS A 608 4.078 4.950 2.358 1.00 0.00 C ATOM 652 O CYS A 608 4.566 4.462 3.376 1.00 0.00 O ATOM 653 CB CYS A 608 1.754 5.734 2.873 1.00 0.00 C ATOM 654 SG CYS A 608 0.646 7.117 3.233 1.00 0.00 S ATOM 0 H CYS A 608 2.161 6.985 0.791 1.00 0.00 H new ATOM 0 HA CYS A 608 3.564 6.844 3.194 1.00 0.00 H new ATOM 0 HB2 CYS A 608 1.314 5.124 2.084 1.00 0.00 H new ATOM 0 HB3 CYS A 608 1.832 5.103 3.758 1.00 0.00 H new ATOM 0 HG CYS A 608 -0.176 6.779 4.182 1.00 0.00 H new ATOM 659 N GLN A 609 4.319 4.467 1.140 1.00 0.00 N ATOM 660 CA GLN A 609 5.191 3.313 0.942 1.00 0.00 C ATOM 661 C GLN A 609 6.547 3.543 1.600 1.00 0.00 C ATOM 662 O GLN A 609 7.104 2.644 2.231 1.00 0.00 O ATOM 663 CB GLN A 609 5.366 3.021 -0.554 1.00 0.00 C ATOM 664 CG GLN A 609 6.360 3.938 -1.252 1.00 0.00 C ATOM 665 CD GLN A 609 6.564 3.572 -2.711 1.00 0.00 C ATOM 666 OE1 GLN A 609 7.559 2.941 -3.070 1.00 0.00 O ATOM 667 NE2 GLN A 609 5.623 3.968 -3.559 1.00 0.00 N ATOM 0 H GLN A 609 3.926 4.854 0.282 1.00 0.00 H new ATOM 0 HA GLN A 609 4.723 2.448 1.412 1.00 0.00 H new ATOM 0 HB2 GLN A 609 5.692 1.988 -0.676 1.00 0.00 H new ATOM 0 HB3 GLN A 609 4.398 3.110 -1.047 1.00 0.00 H new ATOM 0 HG2 GLN A 609 6.008 4.968 -1.185 1.00 0.00 H new ATOM 0 HG3 GLN A 609 7.317 3.893 -0.732 1.00 0.00 H new ATOM 0 HE21 GLN A 609 4.815 4.489 -3.218 1.00 0.00 H new ATOM 0 HE22 GLN A 609 5.708 3.752 -4.552 1.00 0.00 H new ATOM 676 N ASP A 610 7.067 4.757 1.457 1.00 0.00 N ATOM 677 CA ASP A 610 8.351 5.112 2.045 1.00 0.00 C ATOM 678 C ASP A 610 8.188 5.437 3.524 1.00 0.00 C ATOM 679 O ASP A 610 9.069 5.152 4.336 1.00 0.00 O ATOM 680 CB ASP A 610 8.962 6.307 1.309 1.00 0.00 C ATOM 681 CG ASP A 610 10.463 6.177 1.144 1.00 0.00 C ATOM 682 OD1 ASP A 610 10.914 5.149 0.597 1.00 0.00 O ATOM 683 OD2 ASP A 610 11.188 7.105 1.561 1.00 0.00 O ATOM 0 H ASP A 610 6.618 5.512 0.938 1.00 0.00 H new ATOM 0 HA ASP A 610 9.022 4.258 1.947 1.00 0.00 H new ATOM 0 HB2 ASP A 610 8.498 6.402 0.327 1.00 0.00 H new ATOM 0 HB3 ASP A 610 8.737 7.222 1.857 1.00 0.00 H new ATOM 688 N LEU A 611 7.050 6.034 3.869 1.00 0.00 N ATOM 689 CA LEU A 611 6.767 6.397 5.253 1.00 0.00 C ATOM 690 C LEU A 611 6.537 5.153 6.108 1.00 0.00 C ATOM 691 O LEU A 611 6.846 5.141 7.300 1.00 0.00 O ATOM 692 CB LEU A 611 5.541 7.309 5.324 1.00 0.00 C ATOM 693 CG LEU A 611 5.741 8.703 4.729 1.00 0.00 C ATOM 694 CD1 LEU A 611 4.401 9.335 4.388 1.00 0.00 C ATOM 695 CD2 LEU A 611 6.520 9.586 5.691 1.00 0.00 C ATOM 0 H LEU A 611 6.310 6.276 3.210 1.00 0.00 H new ATOM 0 HA LEU A 611 7.633 6.931 5.644 1.00 0.00 H new ATOM 0 HB2 LEU A 611 4.714 6.823 4.805 1.00 0.00 H new ATOM 0 HB3 LEU A 611 5.244 7.414 6.368 1.00 0.00 H new ATOM 0 HG LEU A 611 6.318 8.605 3.809 1.00 0.00 H new ATOM 0 HD11 LEU A 611 4.563 10.327 3.966 1.00 0.00 H new ATOM 0 HD12 LEU A 611 3.879 8.712 3.661 1.00 0.00 H new ATOM 0 HD13 LEU A 611 3.798 9.420 5.292 1.00 0.00 H new ATOM 0 HD21 LEU A 611 6.653 10.574 5.251 1.00 0.00 H new ATOM 0 HD22 LEU A 611 5.970 9.677 6.628 1.00 0.00 H new ATOM 0 HD23 LEU A 611 7.496 9.141 5.885 1.00 0.00 H new