USER MOD reduce.3.24.130724 H: found=0, std=0, add=307, rem=0, adj=17 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 597 CYS SG : rot 64:sc= 0.394 USER MOD Set 1.2: A 600 CYS SG : rot 180:sc= 0 USER MOD Set 2.1: A 595 MET CE :methyl -170:sc= -7.76! (180deg=-8.91!) USER MOD Set 2.2: A 609 GLN : amide:sc= -0.158 K(o=-7.9,f=-11) USER MOD Set 3.1: A 580 CYS SG : rot -167:sc= -1.79 USER MOD Set 3.2: A 583 CYS SG : rot -101:sc= 0.57 USER MOD Set 3.3: A 605 HIS : no HE2:sc= -2.07 K(o=-1.3,f=-3.2!) USER MOD Set 3.4: A 608 CYS SG : rot -74:sc= 1.95 USER MOD Set 4.1: A 575 THR OG1 : rot 180:sc= 0.0109 USER MOD Set 4.2: A 576 THR OG1 : rot 180:sc= 0 USER MOD Set 5.1: A 568 ASN :FLIP amide:sc= 1.05 F(o=1.3,f=1.8) USER MOD Set 5.2: A 598 THR OG1 : rot -118:sc= 0.78 USER MOD Single : A 573 THR OG1 : rot 180:sc= 0 USER MOD Single : A 578 THR OG1 : rot 67:sc= 0.533 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) USER MOD Single : A 603 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.002) USER MOD Single : A 604 CYS SG : rot -82:sc= -1.34 USER MOD Single : A 607 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 35 N ASN A 568 9.521 -4.853 -0.501 1.00 0.00 N ATOM 36 CA ASN A 568 9.520 -4.758 -1.954 1.00 0.00 C ATOM 37 C ASN A 568 8.187 -4.208 -2.444 1.00 0.00 C ATOM 38 O ASN A 568 7.451 -4.877 -3.171 1.00 0.00 O ATOM 39 CB ASN A 568 9.787 -6.130 -2.579 1.00 0.00 C ATOM 40 CG ASN A 568 10.256 -6.030 -4.017 1.00 0.00 C ATOM 41 OD1 ASN A 568 9.450 -6.543 -4.939 1.00 0.00 O flip ATOM 42 ND2 ASN A 568 11.330 -5.497 -4.295 1.00 0.00 N flip ATOM 0 HA ASN A 568 10.315 -4.077 -2.258 1.00 0.00 H new ATOM 0 HB2 ASN A 568 10.540 -6.654 -1.990 1.00 0.00 H new ATOM 0 HB3 ASN A 568 8.877 -6.728 -2.538 1.00 0.00 H new ATOM 0 HD21 ASN A 568 11.917 -5.116 -3.553 1.00 0.00 H new ATOM 0 HD22 ASN A 568 11.633 -5.436 -5.267 1.00 0.00 H new ATOM 49 N PHE A 569 7.878 -2.987 -2.026 1.00 0.00 N ATOM 50 CA PHE A 569 6.630 -2.340 -2.404 1.00 0.00 C ATOM 51 C PHE A 569 6.535 -2.156 -3.914 1.00 0.00 C ATOM 52 O PHE A 569 7.404 -1.546 -4.534 1.00 0.00 O ATOM 53 CB PHE A 569 6.509 -0.986 -1.705 1.00 0.00 C ATOM 54 CG PHE A 569 6.135 -1.092 -0.255 1.00 0.00 C ATOM 55 CD1 PHE A 569 4.965 -1.726 0.126 1.00 0.00 C ATOM 56 CD2 PHE A 569 6.952 -0.554 0.725 1.00 0.00 C ATOM 57 CE1 PHE A 569 4.614 -1.822 1.458 1.00 0.00 C ATOM 58 CE2 PHE A 569 6.608 -0.646 2.060 1.00 0.00 C ATOM 59 CZ PHE A 569 5.437 -1.281 2.428 1.00 0.00 C ATOM 0 H PHE A 569 8.478 -2.424 -1.423 1.00 0.00 H new ATOM 0 HA PHE A 569 5.809 -2.985 -2.090 1.00 0.00 H new ATOM 0 HB2 PHE A 569 7.458 -0.456 -1.790 1.00 0.00 H new ATOM 0 HB3 PHE A 569 5.761 -0.385 -2.222 1.00 0.00 H new ATOM 0 HD1 PHE A 569 4.319 -2.151 -0.628 1.00 0.00 H new ATOM 0 HD2 PHE A 569 7.868 -0.057 0.443 1.00 0.00 H new ATOM 0 HE1 PHE A 569 3.698 -2.319 1.742 1.00 0.00 H new ATOM 0 HE2 PHE A 569 7.253 -0.222 2.815 1.00 0.00 H new ATOM 0 HZ PHE A 569 5.166 -1.354 3.471 1.00 0.00 H new ATOM 69 N GLU A 570 5.461 -2.682 -4.493 1.00 0.00 N ATOM 70 CA GLU A 570 5.232 -2.573 -5.927 1.00 0.00 C ATOM 71 C GLU A 570 3.890 -1.904 -6.197 1.00 0.00 C ATOM 72 O GLU A 570 2.985 -1.953 -5.363 1.00 0.00 O ATOM 73 CB GLU A 570 5.269 -3.955 -6.581 1.00 0.00 C ATOM 74 CG GLU A 570 6.589 -4.683 -6.389 1.00 0.00 C ATOM 75 CD GLU A 570 7.619 -4.307 -7.435 1.00 0.00 C ATOM 76 OE1 GLU A 570 7.580 -4.885 -8.542 1.00 0.00 O ATOM 77 OE2 GLU A 570 8.466 -3.435 -7.149 1.00 0.00 O ATOM 0 H GLU A 570 4.734 -3.189 -3.988 1.00 0.00 H new ATOM 0 HA GLU A 570 6.025 -1.961 -6.358 1.00 0.00 H new ATOM 0 HB2 GLU A 570 4.464 -4.564 -6.169 1.00 0.00 H new ATOM 0 HB3 GLU A 570 5.074 -3.848 -7.648 1.00 0.00 H new ATOM 0 HG2 GLU A 570 6.983 -4.457 -5.398 1.00 0.00 H new ATOM 0 HG3 GLU A 570 6.415 -5.758 -6.425 1.00 0.00 H new ATOM 84 N VAL A 571 3.764 -1.277 -7.359 1.00 0.00 N ATOM 85 CA VAL A 571 2.526 -0.600 -7.720 1.00 0.00 C ATOM 86 C VAL A 571 1.370 -1.589 -7.806 1.00 0.00 C ATOM 87 O VAL A 571 1.265 -2.360 -8.759 1.00 0.00 O ATOM 88 CB VAL A 571 2.658 0.141 -9.065 1.00 0.00 C ATOM 89 CG1 VAL A 571 1.412 0.966 -9.347 1.00 0.00 C ATOM 90 CG2 VAL A 571 3.902 1.018 -9.073 1.00 0.00 C ATOM 0 H VAL A 571 4.499 -1.223 -8.064 1.00 0.00 H new ATOM 0 HA VAL A 571 2.322 0.129 -6.936 1.00 0.00 H new ATOM 0 HB VAL A 571 2.760 -0.600 -9.858 1.00 0.00 H new ATOM 0 HG11 VAL A 571 1.525 1.481 -10.301 1.00 0.00 H new ATOM 0 HG12 VAL A 571 0.543 0.309 -9.390 1.00 0.00 H new ATOM 0 HG13 VAL A 571 1.274 1.699 -8.553 1.00 0.00 H new ATOM 0 HG21 VAL A 571 3.978 1.533 -10.031 1.00 0.00 H new ATOM 0 HG22 VAL A 571 3.835 1.752 -8.270 1.00 0.00 H new ATOM 0 HG23 VAL A 571 4.786 0.397 -8.924 1.00 0.00 H new ATOM 100 N TRP A 572 0.501 -1.558 -6.800 1.00 0.00 N ATOM 101 CA TRP A 572 -0.653 -2.446 -6.755 1.00 0.00 C ATOM 102 C TRP A 572 -1.941 -1.640 -6.615 1.00 0.00 C ATOM 103 O TRP A 572 -2.041 -0.757 -5.764 1.00 0.00 O ATOM 104 CB TRP A 572 -0.514 -3.440 -5.590 1.00 0.00 C ATOM 105 CG TRP A 572 -1.825 -3.861 -4.990 1.00 0.00 C ATOM 106 CD1 TRP A 572 -2.574 -4.948 -5.336 1.00 0.00 C ATOM 107 CD2 TRP A 572 -2.543 -3.194 -3.944 1.00 0.00 C ATOM 108 NE1 TRP A 572 -3.715 -4.999 -4.570 1.00 0.00 N ATOM 109 CE2 TRP A 572 -3.718 -3.932 -3.708 1.00 0.00 C ATOM 110 CE3 TRP A 572 -2.304 -2.045 -3.185 1.00 0.00 C ATOM 111 CZ2 TRP A 572 -4.652 -3.556 -2.744 1.00 0.00 C ATOM 112 CZ3 TRP A 572 -3.233 -1.675 -2.230 1.00 0.00 C ATOM 113 CH2 TRP A 572 -4.393 -2.430 -2.018 1.00 0.00 C ATOM 0 H TRP A 572 0.576 -0.925 -6.004 1.00 0.00 H new ATOM 0 HA TRP A 572 -0.697 -3.007 -7.689 1.00 0.00 H new ATOM 0 HB2 TRP A 572 0.014 -4.326 -5.942 1.00 0.00 H new ATOM 0 HB3 TRP A 572 0.102 -2.989 -4.812 1.00 0.00 H new ATOM 0 HD1 TRP A 572 -2.309 -5.664 -6.100 1.00 0.00 H new ATOM 0 HE1 TRP A 572 -4.440 -5.713 -4.633 1.00 0.00 H new ATOM 0 HE3 TRP A 572 -1.411 -1.458 -3.341 1.00 0.00 H new ATOM 0 HZ2 TRP A 572 -5.548 -4.135 -2.578 1.00 0.00 H new ATOM 0 HZ3 TRP A 572 -3.061 -0.789 -1.638 1.00 0.00 H new ATOM 0 HH2 TRP A 572 -5.098 -2.114 -1.263 1.00 0.00 H new ATOM 124 N THR A 573 -2.926 -1.955 -7.448 1.00 0.00 N ATOM 125 CA THR A 573 -4.205 -1.260 -7.402 1.00 0.00 C ATOM 126 C THR A 573 -5.236 -2.081 -6.639 1.00 0.00 C ATOM 127 O THR A 573 -5.595 -3.185 -7.047 1.00 0.00 O ATOM 128 CB THR A 573 -4.713 -0.966 -8.814 1.00 0.00 C ATOM 129 OG1 THR A 573 -3.727 -0.284 -9.570 1.00 0.00 O ATOM 130 CG2 THR A 573 -5.969 -0.123 -8.828 1.00 0.00 C ATOM 0 H THR A 573 -2.864 -2.683 -8.159 1.00 0.00 H new ATOM 0 HA THR A 573 -4.055 -0.314 -6.881 1.00 0.00 H new ATOM 0 HB THR A 573 -4.940 -1.938 -9.251 1.00 0.00 H new ATOM 0 HG1 THR A 573 -4.070 -0.106 -10.471 1.00 0.00 H new ATOM 0 HG21 THR A 573 -6.279 0.051 -9.858 1.00 0.00 H new ATOM 0 HG22 THR A 573 -6.763 -0.644 -8.293 1.00 0.00 H new ATOM 0 HG23 THR A 573 -5.771 0.833 -8.343 1.00 0.00 H new ATOM 138 N ALA A 574 -5.704 -1.533 -5.525 1.00 0.00 N ATOM 139 CA ALA A 574 -6.690 -2.211 -4.696 1.00 0.00 C ATOM 140 C ALA A 574 -8.000 -2.412 -5.450 1.00 0.00 C ATOM 141 O ALA A 574 -8.647 -1.449 -5.858 1.00 0.00 O ATOM 142 CB ALA A 574 -6.930 -1.427 -3.413 1.00 0.00 C ATOM 0 H ALA A 574 -5.416 -0.619 -5.175 1.00 0.00 H new ATOM 0 HA ALA A 574 -6.297 -3.195 -4.440 1.00 0.00 H new ATOM 0 HB1 ALA A 574 -7.669 -1.945 -2.803 1.00 0.00 H new ATOM 0 HB2 ALA A 574 -5.996 -1.343 -2.858 1.00 0.00 H new ATOM 0 HB3 ALA A 574 -7.297 -0.430 -3.659 1.00 0.00 H new ATOM 148 N THR A 575 -8.392 -3.669 -5.624 1.00 0.00 N ATOM 149 CA THR A 575 -9.635 -3.986 -6.315 1.00 0.00 C ATOM 150 C THR A 575 -10.825 -3.717 -5.401 1.00 0.00 C ATOM 151 O THR A 575 -11.930 -3.432 -5.863 1.00 0.00 O ATOM 152 CB THR A 575 -9.634 -5.444 -6.773 1.00 0.00 C ATOM 153 OG1 THR A 575 -9.236 -6.302 -5.718 1.00 0.00 O ATOM 154 CG2 THR A 575 -8.710 -5.698 -7.946 1.00 0.00 C ATOM 0 H THR A 575 -7.869 -4.482 -5.297 1.00 0.00 H new ATOM 0 HA THR A 575 -9.718 -3.349 -7.196 1.00 0.00 H new ATOM 0 HB THR A 575 -10.658 -5.652 -7.083 1.00 0.00 H new ATOM 0 HG1 THR A 575 -9.244 -7.231 -6.031 1.00 0.00 H new ATOM 0 HG21 THR A 575 -8.755 -6.751 -8.223 1.00 0.00 H new ATOM 0 HG22 THR A 575 -9.021 -5.086 -8.793 1.00 0.00 H new ATOM 0 HG23 THR A 575 -7.689 -5.439 -7.667 1.00 0.00 H new ATOM 162 N THR A 576 -10.579 -3.795 -4.097 1.00 0.00 N ATOM 163 CA THR A 576 -11.609 -3.548 -3.098 1.00 0.00 C ATOM 164 C THR A 576 -11.053 -2.662 -1.985 1.00 0.00 C ATOM 165 O THR A 576 -9.838 -2.557 -1.819 1.00 0.00 O ATOM 166 CB THR A 576 -12.116 -4.868 -2.513 1.00 0.00 C ATOM 167 OG1 THR A 576 -11.038 -5.755 -2.271 1.00 0.00 O ATOM 168 CG2 THR A 576 -13.104 -5.581 -3.411 1.00 0.00 C ATOM 0 H THR A 576 -9.666 -4.030 -3.707 1.00 0.00 H new ATOM 0 HA THR A 576 -12.444 -3.038 -3.577 1.00 0.00 H new ATOM 0 HB THR A 576 -12.622 -4.598 -1.586 1.00 0.00 H new ATOM 0 HG1 THR A 576 -11.381 -6.593 -1.896 1.00 0.00 H new ATOM 0 HG21 THR A 576 -13.423 -6.509 -2.936 1.00 0.00 H new ATOM 0 HG22 THR A 576 -13.971 -4.942 -3.578 1.00 0.00 H new ATOM 0 HG23 THR A 576 -12.630 -5.806 -4.366 1.00 0.00 H new ATOM 176 N PRO A 577 -11.931 -2.009 -1.207 1.00 0.00 N ATOM 177 CA PRO A 577 -11.507 -1.131 -0.114 1.00 0.00 C ATOM 178 C PRO A 577 -10.411 -1.755 0.745 1.00 0.00 C ATOM 179 O PRO A 577 -10.648 -2.729 1.461 1.00 0.00 O ATOM 180 CB PRO A 577 -12.786 -0.947 0.698 1.00 0.00 C ATOM 181 CG PRO A 577 -13.887 -1.092 -0.295 1.00 0.00 C ATOM 182 CD PRO A 577 -13.400 -2.071 -1.332 1.00 0.00 C ATOM 0 HA PRO A 577 -11.077 -0.199 -0.480 1.00 0.00 H new ATOM 0 HB2 PRO A 577 -12.864 -1.694 1.488 1.00 0.00 H new ATOM 0 HB3 PRO A 577 -12.813 0.031 1.179 1.00 0.00 H new ATOM 0 HG2 PRO A 577 -14.797 -1.454 0.184 1.00 0.00 H new ATOM 0 HG3 PRO A 577 -14.128 -0.132 -0.751 1.00 0.00 H new ATOM 0 HD2 PRO A 577 -13.776 -3.076 -1.142 1.00 0.00 H new ATOM 0 HD3 PRO A 577 -13.729 -1.791 -2.333 1.00 0.00 H new ATOM 190 N THR A 578 -9.211 -1.188 0.669 1.00 0.00 N ATOM 191 CA THR A 578 -8.075 -1.686 1.440 1.00 0.00 C ATOM 192 C THR A 578 -7.394 -0.550 2.202 1.00 0.00 C ATOM 193 O THR A 578 -7.054 0.483 1.626 1.00 0.00 O ATOM 194 CB THR A 578 -7.073 -2.392 0.517 1.00 0.00 C ATOM 195 OG1 THR A 578 -7.656 -3.546 -0.061 1.00 0.00 O ATOM 196 CG2 THR A 578 -5.806 -2.828 1.224 1.00 0.00 C ATOM 0 H THR A 578 -8.999 -0.382 0.081 1.00 0.00 H new ATOM 0 HA THR A 578 -8.446 -2.407 2.169 1.00 0.00 H new ATOM 0 HB THR A 578 -6.811 -1.654 -0.241 1.00 0.00 H new ATOM 0 HG1 THR A 578 -8.379 -3.279 -0.667 1.00 0.00 H new ATOM 0 HG21 THR A 578 -5.143 -3.320 0.512 1.00 0.00 H new ATOM 0 HG22 THR A 578 -5.305 -1.956 1.644 1.00 0.00 H new ATOM 0 HG23 THR A 578 -6.057 -3.523 2.026 1.00 0.00 H new ATOM 204 N TYR A 579 -7.207 -0.751 3.504 1.00 0.00 N ATOM 205 CA TYR A 579 -6.574 0.250 4.360 1.00 0.00 C ATOM 206 C TYR A 579 -5.056 0.242 4.194 1.00 0.00 C ATOM 207 O TYR A 579 -4.469 -0.763 3.795 1.00 0.00 O ATOM 208 CB TYR A 579 -6.936 -0.011 5.823 1.00 0.00 C ATOM 209 CG TYR A 579 -8.425 0.003 6.081 1.00 0.00 C ATOM 210 CD1 TYR A 579 -9.217 1.030 5.591 1.00 0.00 C ATOM 211 CD2 TYR A 579 -9.039 -1.011 6.805 1.00 0.00 C ATOM 212 CE1 TYR A 579 -10.578 1.052 5.813 1.00 0.00 C ATOM 213 CE2 TYR A 579 -10.402 -0.997 7.034 1.00 0.00 C ATOM 214 CZ TYR A 579 -11.168 0.035 6.536 1.00 0.00 C ATOM 215 OH TYR A 579 -12.525 0.052 6.760 1.00 0.00 O ATOM 0 H TYR A 579 -7.486 -1.602 3.992 1.00 0.00 H new ATOM 0 HA TYR A 579 -6.943 1.231 4.061 1.00 0.00 H new ATOM 0 HB2 TYR A 579 -6.531 -0.977 6.124 1.00 0.00 H new ATOM 0 HB3 TYR A 579 -6.459 0.743 6.449 1.00 0.00 H new ATOM 0 HD1 TYR A 579 -8.760 1.828 5.025 1.00 0.00 H new ATOM 0 HD2 TYR A 579 -8.442 -1.823 7.195 1.00 0.00 H new ATOM 0 HE1 TYR A 579 -11.179 1.860 5.423 1.00 0.00 H new ATOM 0 HE2 TYR A 579 -10.865 -1.791 7.601 1.00 0.00 H new ATOM 0 HH TYR A 579 -12.780 -0.736 7.284 1.00 0.00 H new ATOM 225 N CYS A 580 -4.429 1.372 4.508 1.00 0.00 N ATOM 226 CA CYS A 580 -2.979 1.507 4.402 1.00 0.00 C ATOM 227 C CYS A 580 -2.300 1.072 5.695 1.00 0.00 C ATOM 228 O CYS A 580 -2.546 1.638 6.755 1.00 0.00 O ATOM 229 CB CYS A 580 -2.611 2.956 4.074 1.00 0.00 C ATOM 230 SG CYS A 580 -0.835 3.258 3.926 1.00 0.00 S ATOM 0 H CYS A 580 -4.905 2.211 4.839 1.00 0.00 H new ATOM 0 HA CYS A 580 -2.630 0.860 3.598 1.00 0.00 H new ATOM 0 HB2 CYS A 580 -3.095 3.239 3.139 1.00 0.00 H new ATOM 0 HB3 CYS A 580 -3.015 3.606 4.851 1.00 0.00 H new ATOM 0 HG CYS A 580 -0.611 4.539 3.928 1.00 0.00 H new ATOM 235 N TYR A 581 -1.443 0.063 5.601 1.00 0.00 N ATOM 236 CA TYR A 581 -0.728 -0.444 6.767 1.00 0.00 C ATOM 237 C TYR A 581 0.104 0.654 7.430 1.00 0.00 C ATOM 238 O TYR A 581 0.509 0.526 8.585 1.00 0.00 O ATOM 239 CB TYR A 581 0.178 -1.606 6.358 1.00 0.00 C ATOM 240 CG TYR A 581 0.109 -2.785 7.299 1.00 0.00 C ATOM 241 CD1 TYR A 581 -1.087 -3.453 7.517 1.00 0.00 C ATOM 242 CD2 TYR A 581 1.241 -3.229 7.971 1.00 0.00 C ATOM 243 CE1 TYR A 581 -1.156 -4.532 8.377 1.00 0.00 C ATOM 244 CE2 TYR A 581 1.183 -4.307 8.832 1.00 0.00 C ATOM 245 CZ TYR A 581 -0.018 -4.955 9.032 1.00 0.00 C ATOM 246 OH TYR A 581 -0.082 -6.030 9.890 1.00 0.00 O ATOM 0 H TYR A 581 -1.226 -0.421 4.730 1.00 0.00 H new ATOM 0 HA TYR A 581 -1.466 -0.793 7.489 1.00 0.00 H new ATOM 0 HB2 TYR A 581 -0.097 -1.935 5.356 1.00 0.00 H new ATOM 0 HB3 TYR A 581 1.208 -1.252 6.306 1.00 0.00 H new ATOM 0 HD1 TYR A 581 -1.980 -3.124 7.006 1.00 0.00 H new ATOM 0 HD2 TYR A 581 2.182 -2.722 7.817 1.00 0.00 H new ATOM 0 HE1 TYR A 581 -2.095 -5.041 8.536 1.00 0.00 H new ATOM 0 HE2 TYR A 581 2.073 -4.641 9.346 1.00 0.00 H new ATOM 0 HH TYR A 581 0.806 -6.199 10.269 1.00 0.00 H new ATOM 256 N GLU A 582 0.369 1.724 6.687 1.00 0.00 N ATOM 257 CA GLU A 582 1.168 2.835 7.198 1.00 0.00 C ATOM 258 C GLU A 582 0.344 3.783 8.072 1.00 0.00 C ATOM 259 O GLU A 582 0.686 4.020 9.231 1.00 0.00 O ATOM 260 CB GLU A 582 1.788 3.618 6.038 1.00 0.00 C ATOM 261 CG GLU A 582 2.943 4.514 6.455 1.00 0.00 C ATOM 262 CD GLU A 582 2.487 5.716 7.257 1.00 0.00 C ATOM 263 OE1 GLU A 582 1.851 6.615 6.670 1.00 0.00 O ATOM 264 OE2 GLU A 582 2.768 5.759 8.474 1.00 0.00 O ATOM 0 H GLU A 582 0.042 1.846 5.728 1.00 0.00 H new ATOM 0 HA GLU A 582 1.955 2.406 7.819 1.00 0.00 H new ATOM 0 HB2 GLU A 582 2.139 2.915 5.283 1.00 0.00 H new ATOM 0 HB3 GLU A 582 1.016 4.229 5.570 1.00 0.00 H new ATOM 0 HG2 GLU A 582 3.652 3.935 7.046 1.00 0.00 H new ATOM 0 HG3 GLU A 582 3.473 4.855 5.566 1.00 0.00 H new ATOM 271 N CYS A 583 -0.728 4.337 7.511 1.00 0.00 N ATOM 272 CA CYS A 583 -1.575 5.273 8.247 1.00 0.00 C ATOM 273 C CYS A 583 -2.988 4.728 8.451 1.00 0.00 C ATOM 274 O CYS A 583 -3.905 5.479 8.784 1.00 0.00 O ATOM 275 CB CYS A 583 -1.643 6.610 7.506 1.00 0.00 C ATOM 276 SG CYS A 583 -2.306 6.489 5.828 1.00 0.00 S ATOM 0 H CYS A 583 -1.030 4.155 6.554 1.00 0.00 H new ATOM 0 HA CYS A 583 -1.127 5.415 9.230 1.00 0.00 H new ATOM 0 HB2 CYS A 583 -2.260 7.301 8.080 1.00 0.00 H new ATOM 0 HB3 CYS A 583 -0.642 7.039 7.460 1.00 0.00 H new ATOM 0 HG CYS A 583 -1.328 6.515 4.972 1.00 0.00 H new ATOM 281 N GLU A 584 -3.160 3.425 8.252 1.00 0.00 N ATOM 282 CA GLU A 584 -4.465 2.787 8.416 1.00 0.00 C ATOM 283 C GLU A 584 -5.567 3.597 7.733 1.00 0.00 C ATOM 284 O GLU A 584 -6.613 3.865 8.325 1.00 0.00 O ATOM 285 CB GLU A 584 -4.788 2.617 9.902 1.00 0.00 C ATOM 286 CG GLU A 584 -3.654 1.998 10.703 1.00 0.00 C ATOM 287 CD GLU A 584 -4.071 1.631 12.114 1.00 0.00 C ATOM 288 OE1 GLU A 584 -4.924 2.342 12.685 1.00 0.00 O ATOM 289 OE2 GLU A 584 -3.543 0.633 12.648 1.00 0.00 O ATOM 0 H GLU A 584 -2.412 2.788 7.977 1.00 0.00 H new ATOM 0 HA GLU A 584 -4.420 1.806 7.943 1.00 0.00 H new ATOM 0 HB2 GLU A 584 -5.032 3.591 10.326 1.00 0.00 H new ATOM 0 HB3 GLU A 584 -5.676 1.993 10.003 1.00 0.00 H new ATOM 0 HG2 GLU A 584 -3.296 1.105 10.190 1.00 0.00 H new ATOM 0 HG3 GLU A 584 -2.819 2.698 10.745 1.00 0.00 H new ATOM 296 N GLY A 585 -5.322 3.991 6.486 1.00 0.00 N ATOM 297 CA GLY A 585 -6.300 4.771 5.752 1.00 0.00 C ATOM 298 C GLY A 585 -6.735 4.110 4.459 1.00 0.00 C ATOM 299 O GLY A 585 -5.908 3.784 3.607 1.00 0.00 O ATOM 0 H GLY A 585 -4.465 3.784 5.973 1.00 0.00 H new ATOM 0 HA2 GLY A 585 -7.174 4.934 6.382 1.00 0.00 H new ATOM 0 HA3 GLY A 585 -5.881 5.752 5.529 1.00 0.00 H new ATOM 303 N LEU A 586 -8.043 3.919 4.313 1.00 0.00 N ATOM 304 CA LEU A 586 -8.614 3.301 3.120 1.00 0.00 C ATOM 305 C LEU A 586 -8.015 3.896 1.848 1.00 0.00 C ATOM 306 O LEU A 586 -7.905 5.114 1.712 1.00 0.00 O ATOM 307 CB LEU A 586 -10.131 3.488 3.117 1.00 0.00 C ATOM 308 CG LEU A 586 -10.873 2.716 2.029 1.00 0.00 C ATOM 309 CD1 LEU A 586 -11.012 1.253 2.411 1.00 0.00 C ATOM 310 CD2 LEU A 586 -12.239 3.337 1.776 1.00 0.00 C ATOM 0 H LEU A 586 -8.734 4.187 5.014 1.00 0.00 H new ATOM 0 HA LEU A 586 -8.376 2.237 3.140 1.00 0.00 H new ATOM 0 HB2 LEU A 586 -10.522 3.184 4.088 1.00 0.00 H new ATOM 0 HB3 LEU A 586 -10.351 4.549 3.003 1.00 0.00 H new ATOM 0 HG LEU A 586 -10.292 2.773 1.108 1.00 0.00 H new ATOM 0 HD11 LEU A 586 -11.544 0.720 1.623 1.00 0.00 H new ATOM 0 HD12 LEU A 586 -10.022 0.815 2.541 1.00 0.00 H new ATOM 0 HD13 LEU A 586 -11.570 1.172 3.344 1.00 0.00 H new ATOM 0 HD21 LEU A 586 -12.756 2.775 0.998 1.00 0.00 H new ATOM 0 HD22 LEU A 586 -12.827 3.310 2.694 1.00 0.00 H new ATOM 0 HD23 LEU A 586 -12.115 4.371 1.455 1.00 0.00 H new ATOM 322 N LEU A 587 -7.629 3.026 0.920 1.00 0.00 N ATOM 323 CA LEU A 587 -7.042 3.464 -0.343 1.00 0.00 C ATOM 324 C LEU A 587 -8.112 3.597 -1.422 1.00 0.00 C ATOM 325 O LEU A 587 -7.887 3.243 -2.580 1.00 0.00 O ATOM 326 CB LEU A 587 -5.965 2.477 -0.798 1.00 0.00 C ATOM 327 CG LEU A 587 -4.650 2.547 -0.017 1.00 0.00 C ATOM 328 CD1 LEU A 587 -4.554 1.398 0.975 1.00 0.00 C ATOM 329 CD2 LEU A 587 -3.462 2.531 -0.969 1.00 0.00 C ATOM 0 H LEU A 587 -7.712 2.014 1.018 1.00 0.00 H new ATOM 0 HA LEU A 587 -6.587 4.441 -0.184 1.00 0.00 H new ATOM 0 HB2 LEU A 587 -6.364 1.466 -0.718 1.00 0.00 H new ATOM 0 HB3 LEU A 587 -5.753 2.654 -1.852 1.00 0.00 H new ATOM 0 HG LEU A 587 -4.632 3.483 0.541 1.00 0.00 H new ATOM 0 HD11 LEU A 587 -3.612 1.466 1.520 1.00 0.00 H new ATOM 0 HD12 LEU A 587 -5.385 1.454 1.678 1.00 0.00 H new ATOM 0 HD13 LEU A 587 -4.596 0.450 0.439 1.00 0.00 H new ATOM 0 HD21 LEU A 587 -2.536 2.581 -0.396 1.00 0.00 H new ATOM 0 HD22 LEU A 587 -3.477 1.612 -1.554 1.00 0.00 H new ATOM 0 HD23 LEU A 587 -3.521 3.389 -1.639 1.00 0.00 H new ATOM 341 N TRP A 588 -9.275 4.108 -1.034 1.00 0.00 N ATOM 342 CA TRP A 588 -10.382 4.287 -1.967 1.00 0.00 C ATOM 343 C TRP A 588 -10.608 5.764 -2.268 1.00 0.00 C ATOM 344 O TRP A 588 -11.732 6.188 -2.538 1.00 0.00 O ATOM 345 CB TRP A 588 -11.660 3.660 -1.400 1.00 0.00 C ATOM 346 CG TRP A 588 -12.339 2.739 -2.364 1.00 0.00 C ATOM 347 CD1 TRP A 588 -13.677 2.650 -2.618 1.00 0.00 C ATOM 348 CD2 TRP A 588 -11.705 1.774 -3.206 1.00 0.00 C ATOM 349 NE1 TRP A 588 -13.912 1.687 -3.572 1.00 0.00 N ATOM 350 CE2 TRP A 588 -12.715 1.137 -3.949 1.00 0.00 C ATOM 351 CE3 TRP A 588 -10.378 1.393 -3.403 1.00 0.00 C ATOM 352 CZ2 TRP A 588 -12.435 0.135 -4.875 1.00 0.00 C ATOM 353 CZ3 TRP A 588 -10.101 0.401 -4.320 1.00 0.00 C ATOM 354 CH2 TRP A 588 -11.124 -0.218 -5.049 1.00 0.00 C ATOM 0 H TRP A 588 -9.476 4.406 -0.079 1.00 0.00 H new ATOM 0 HA TRP A 588 -10.125 3.785 -2.900 1.00 0.00 H new ATOM 0 HB2 TRP A 588 -11.415 3.110 -0.492 1.00 0.00 H new ATOM 0 HB3 TRP A 588 -12.352 4.453 -1.116 1.00 0.00 H new ATOM 0 HD1 TRP A 588 -14.439 3.248 -2.140 1.00 0.00 H new ATOM 0 HE1 TRP A 588 -14.827 1.425 -3.939 1.00 0.00 H new ATOM 0 HE3 TRP A 588 -9.582 1.866 -2.848 1.00 0.00 H new ATOM 0 HZ2 TRP A 588 -13.223 -0.346 -5.435 1.00 0.00 H new ATOM 0 HZ3 TRP A 588 -9.077 0.096 -4.479 1.00 0.00 H new ATOM 0 HH2 TRP A 588 -10.874 -0.989 -5.763 1.00 0.00 H new ATOM 401 N ARG A 592 -7.966 4.198 -6.685 1.00 0.00 N ATOM 402 CA ARG A 592 -7.835 2.955 -5.930 1.00 0.00 C ATOM 403 C ARG A 592 -6.388 2.459 -5.922 1.00 0.00 C ATOM 404 O ARG A 592 -5.988 1.702 -5.037 1.00 0.00 O ATOM 405 CB ARG A 592 -8.751 1.880 -6.516 1.00 0.00 C ATOM 406 CG ARG A 592 -8.780 1.862 -8.036 1.00 0.00 C ATOM 407 CD ARG A 592 -9.336 0.551 -8.569 1.00 0.00 C ATOM 408 NE ARG A 592 -10.147 0.746 -9.767 1.00 0.00 N ATOM 409 CZ ARG A 592 -10.446 -0.226 -10.627 1.00 0.00 C ATOM 410 NH1 ARG A 592 -10.001 -1.460 -10.424 1.00 0.00 N ATOM 411 NH2 ARG A 592 -11.191 0.037 -11.692 1.00 0.00 N ATOM 0 HA ARG A 592 -8.131 3.157 -4.901 1.00 0.00 H new ATOM 0 HB2 ARG A 592 -8.427 0.904 -6.156 1.00 0.00 H new ATOM 0 HB3 ARG A 592 -9.764 2.036 -6.144 1.00 0.00 H new ATOM 0 HG2 ARG A 592 -9.388 2.690 -8.399 1.00 0.00 H new ATOM 0 HG3 ARG A 592 -7.772 2.014 -8.422 1.00 0.00 H new ATOM 0 HD2 ARG A 592 -8.513 -0.126 -8.795 1.00 0.00 H new ATOM 0 HD3 ARG A 592 -9.939 0.073 -7.797 1.00 0.00 H new ATOM 0 HE ARG A 592 -10.506 1.682 -9.957 1.00 0.00 H new ATOM 0 HH11 ARG A 592 -9.427 -1.667 -9.606 1.00 0.00 H new ATOM 0 HH12 ARG A 592 -10.233 -2.201 -11.086 1.00 0.00 H new ATOM 0 HH21 ARG A 592 -11.535 0.984 -11.853 1.00 0.00 H new ATOM 0 HH22 ARG A 592 -11.420 -0.707 -12.351 1.00 0.00 H new ATOM 425 N GLN A 593 -5.608 2.891 -6.915 1.00 0.00 N ATOM 426 CA GLN A 593 -4.206 2.493 -7.026 1.00 0.00 C ATOM 427 C GLN A 593 -3.492 2.579 -5.678 1.00 0.00 C ATOM 428 O GLN A 593 -3.889 3.347 -4.802 1.00 0.00 O ATOM 429 CB GLN A 593 -3.486 3.375 -8.049 1.00 0.00 C ATOM 430 CG GLN A 593 -2.057 2.942 -8.327 1.00 0.00 C ATOM 431 CD GLN A 593 -1.580 3.357 -9.705 1.00 0.00 C ATOM 432 OE1 GLN A 593 -1.182 4.503 -9.918 1.00 0.00 O ATOM 433 NE2 GLN A 593 -1.617 2.424 -10.649 1.00 0.00 N ATOM 0 H GLN A 593 -5.926 3.518 -7.654 1.00 0.00 H new ATOM 0 HA GLN A 593 -4.181 1.455 -7.358 1.00 0.00 H new ATOM 0 HB2 GLN A 593 -4.048 3.366 -8.983 1.00 0.00 H new ATOM 0 HB3 GLN A 593 -3.482 4.404 -7.690 1.00 0.00 H new ATOM 0 HG2 GLN A 593 -1.398 3.373 -7.573 1.00 0.00 H new ATOM 0 HG3 GLN A 593 -1.985 1.859 -8.232 1.00 0.00 H new ATOM 0 HE21 GLN A 593 -1.954 1.487 -10.427 1.00 0.00 H new ATOM 0 HE22 GLN A 593 -1.308 2.644 -11.596 1.00 0.00 H new ATOM 442 N GLY A 594 -2.438 1.783 -5.520 1.00 0.00 N ATOM 443 CA GLY A 594 -1.687 1.783 -4.277 1.00 0.00 C ATOM 444 C GLY A 594 -0.361 1.059 -4.398 1.00 0.00 C ATOM 445 O GLY A 594 0.109 0.781 -5.501 1.00 0.00 O ATOM 0 H GLY A 594 -2.091 1.138 -6.230 1.00 0.00 H new ATOM 0 HA2 GLY A 594 -1.508 2.812 -3.965 1.00 0.00 H new ATOM 0 HA3 GLY A 594 -2.284 1.312 -3.496 1.00 0.00 H new ATOM 449 N MET A 595 0.240 0.754 -3.255 1.00 0.00 N ATOM 450 CA MET A 595 1.519 0.056 -3.216 1.00 0.00 C ATOM 451 C MET A 595 1.427 -1.169 -2.313 1.00 0.00 C ATOM 452 O MET A 595 0.737 -1.144 -1.295 1.00 0.00 O ATOM 453 CB MET A 595 2.612 0.997 -2.705 1.00 0.00 C ATOM 454 CG MET A 595 2.990 2.084 -3.697 1.00 0.00 C ATOM 455 SD MET A 595 3.813 1.429 -5.161 1.00 0.00 S ATOM 456 CE MET A 595 5.041 0.370 -4.403 1.00 0.00 C ATOM 0 H MET A 595 -0.141 0.981 -2.336 1.00 0.00 H new ATOM 0 HA MET A 595 1.770 -0.270 -4.225 1.00 0.00 H new ATOM 0 HB2 MET A 595 2.275 1.463 -1.779 1.00 0.00 H new ATOM 0 HB3 MET A 595 3.500 0.412 -2.463 1.00 0.00 H new ATOM 0 HG2 MET A 595 2.092 2.623 -4.000 1.00 0.00 H new ATOM 0 HG3 MET A 595 3.645 2.805 -3.208 1.00 0.00 H new ATOM 0 HE1 MET A 595 5.746 0.029 -5.162 1.00 0.00 H new ATOM 0 HE2 MET A 595 5.577 0.927 -3.634 1.00 0.00 H new ATOM 0 HE3 MET A 595 4.549 -0.492 -3.951 1.00 0.00 H new ATOM 466 N ARG A 596 2.111 -2.245 -2.686 1.00 0.00 N ATOM 467 CA ARG A 596 2.080 -3.466 -1.892 1.00 0.00 C ATOM 468 C ARG A 596 3.412 -4.205 -1.954 1.00 0.00 C ATOM 469 O ARG A 596 4.042 -4.289 -3.007 1.00 0.00 O ATOM 470 CB ARG A 596 0.947 -4.374 -2.376 1.00 0.00 C ATOM 471 CG ARG A 596 0.974 -5.781 -1.794 1.00 0.00 C ATOM 472 CD ARG A 596 0.455 -6.797 -2.796 1.00 0.00 C ATOM 473 NE ARG A 596 0.649 -8.170 -2.335 1.00 0.00 N ATOM 474 CZ ARG A 596 -0.053 -9.208 -2.785 1.00 0.00 C ATOM 475 NH1 ARG A 596 -0.990 -9.037 -3.709 1.00 0.00 N ATOM 476 NH2 ARG A 596 0.185 -10.423 -2.309 1.00 0.00 N ATOM 0 H ARG A 596 2.688 -2.296 -3.525 1.00 0.00 H new ATOM 0 HA ARG A 596 1.902 -3.190 -0.853 1.00 0.00 H new ATOM 0 HB2 ARG A 596 -0.007 -3.909 -2.126 1.00 0.00 H new ATOM 0 HB3 ARG A 596 0.993 -4.443 -3.463 1.00 0.00 H new ATOM 0 HG2 ARG A 596 1.993 -6.039 -1.505 1.00 0.00 H new ATOM 0 HG3 ARG A 596 0.367 -5.815 -0.889 1.00 0.00 H new ATOM 0 HD2 ARG A 596 -0.606 -6.621 -2.974 1.00 0.00 H new ATOM 0 HD3 ARG A 596 0.965 -6.659 -3.749 1.00 0.00 H new ATOM 0 HE ARG A 596 1.363 -8.343 -1.628 1.00 0.00 H new ATOM 0 HH11 ARG A 596 -1.177 -8.105 -4.080 1.00 0.00 H new ATOM 0 HH12 ARG A 596 -1.523 -9.837 -4.049 1.00 0.00 H new ATOM 0 HH21 ARG A 596 0.905 -10.561 -1.599 1.00 0.00 H new ATOM 0 HH22 ARG A 596 -0.352 -11.219 -2.652 1.00 0.00 H new ATOM 490 N CYS A 597 3.823 -4.752 -0.814 1.00 0.00 N ATOM 491 CA CYS A 597 5.067 -5.503 -0.732 1.00 0.00 C ATOM 492 C CYS A 597 4.886 -6.896 -1.327 1.00 0.00 C ATOM 493 O CYS A 597 3.841 -7.523 -1.151 1.00 0.00 O ATOM 494 CB CYS A 597 5.526 -5.607 0.724 1.00 0.00 C ATOM 495 SG CYS A 597 7.066 -6.525 0.955 1.00 0.00 S ATOM 0 H CYS A 597 3.311 -4.688 0.066 1.00 0.00 H new ATOM 0 HA CYS A 597 5.830 -4.976 -1.305 1.00 0.00 H new ATOM 0 HB2 CYS A 597 5.652 -4.602 1.126 1.00 0.00 H new ATOM 0 HB3 CYS A 597 4.740 -6.087 1.307 1.00 0.00 H new ATOM 0 HG CYS A 597 8.040 -5.894 0.368 1.00 0.00 H new ATOM 500 N THR A 598 5.905 -7.376 -2.030 1.00 0.00 N ATOM 501 CA THR A 598 5.852 -8.697 -2.647 1.00 0.00 C ATOM 502 C THR A 598 6.550 -9.730 -1.773 1.00 0.00 C ATOM 503 O THR A 598 7.114 -10.704 -2.271 1.00 0.00 O ATOM 504 CB THR A 598 6.497 -8.663 -4.034 1.00 0.00 C ATOM 505 OG1 THR A 598 7.874 -8.344 -3.938 1.00 0.00 O ATOM 506 CG2 THR A 598 5.857 -7.659 -4.967 1.00 0.00 C ATOM 0 H THR A 598 6.777 -6.871 -2.187 1.00 0.00 H new ATOM 0 HA THR A 598 4.805 -8.982 -2.750 1.00 0.00 H new ATOM 0 HB THR A 598 6.350 -9.661 -4.446 1.00 0.00 H new ATOM 0 HG1 THR A 598 8.050 -7.508 -4.418 1.00 0.00 H new ATOM 0 HG21 THR A 598 6.362 -7.686 -5.933 1.00 0.00 H new ATOM 0 HG22 THR A 598 4.804 -7.907 -5.101 1.00 0.00 H new ATOM 0 HG23 THR A 598 5.943 -6.660 -4.541 1.00 0.00 H new ATOM 514 N GLU A 599 6.511 -9.505 -0.465 1.00 0.00 N ATOM 515 CA GLU A 599 7.143 -10.411 0.487 1.00 0.00 C ATOM 516 C GLU A 599 6.256 -10.629 1.710 1.00 0.00 C ATOM 517 O GLU A 599 6.156 -11.743 2.223 1.00 0.00 O ATOM 518 CB GLU A 599 8.503 -9.861 0.925 1.00 0.00 C ATOM 519 CG GLU A 599 9.244 -9.116 -0.174 1.00 0.00 C ATOM 520 CD GLU A 599 10.750 -9.205 -0.027 1.00 0.00 C ATOM 521 OE1 GLU A 599 11.230 -10.190 0.572 1.00 0.00 O ATOM 522 OE2 GLU A 599 11.450 -8.290 -0.511 1.00 0.00 O ATOM 0 H GLU A 599 6.048 -8.702 -0.039 1.00 0.00 H new ATOM 0 HA GLU A 599 7.287 -11.370 -0.010 1.00 0.00 H new ATOM 0 HB2 GLU A 599 8.358 -9.191 1.772 1.00 0.00 H new ATOM 0 HB3 GLU A 599 9.123 -10.686 1.274 1.00 0.00 H new ATOM 0 HG2 GLU A 599 8.953 -9.522 -1.143 1.00 0.00 H new ATOM 0 HG3 GLU A 599 8.943 -8.068 -0.164 1.00 0.00 H new ATOM 529 N CYS A 600 5.616 -9.559 2.175 1.00 0.00 N ATOM 530 CA CYS A 600 4.744 -9.642 3.342 1.00 0.00 C ATOM 531 C CYS A 600 3.287 -9.396 2.957 1.00 0.00 C ATOM 532 O CYS A 600 2.371 -9.785 3.682 1.00 0.00 O ATOM 533 CB CYS A 600 5.178 -8.629 4.403 1.00 0.00 C ATOM 534 SG CYS A 600 6.968 -8.539 4.652 1.00 0.00 S ATOM 0 H CYS A 600 5.685 -8.628 1.763 1.00 0.00 H new ATOM 0 HA CYS A 600 4.827 -10.649 3.752 1.00 0.00 H new ATOM 0 HB2 CYS A 600 4.812 -7.642 4.119 1.00 0.00 H new ATOM 0 HB3 CYS A 600 4.703 -8.885 5.350 1.00 0.00 H new ATOM 0 HG CYS A 600 7.235 -7.654 5.566 1.00 0.00 H new ATOM 539 N GLY A 601 3.077 -8.744 1.818 1.00 0.00 N ATOM 540 CA GLY A 601 1.728 -8.458 1.368 1.00 0.00 C ATOM 541 C GLY A 601 1.213 -7.123 1.877 1.00 0.00 C ATOM 542 O GLY A 601 0.084 -6.735 1.581 1.00 0.00 O ATOM 0 H GLY A 601 3.816 -8.409 1.200 1.00 0.00 H new ATOM 0 HA2 GLY A 601 1.704 -8.461 0.278 1.00 0.00 H new ATOM 0 HA3 GLY A 601 1.061 -9.252 1.703 1.00 0.00 H new ATOM 546 N VAL A 602 2.042 -6.417 2.643 1.00 0.00 N ATOM 547 CA VAL A 602 1.660 -5.121 3.190 1.00 0.00 C ATOM 548 C VAL A 602 1.300 -4.143 2.076 1.00 0.00 C ATOM 549 O VAL A 602 2.079 -3.930 1.149 1.00 0.00 O ATOM 550 CB VAL A 602 2.792 -4.519 4.049 1.00 0.00 C ATOM 551 CG1 VAL A 602 4.067 -4.357 3.231 1.00 0.00 C ATOM 552 CG2 VAL A 602 2.361 -3.188 4.652 1.00 0.00 C ATOM 0 H VAL A 602 2.981 -6.722 2.898 1.00 0.00 H new ATOM 0 HA VAL A 602 0.787 -5.284 3.821 1.00 0.00 H new ATOM 0 HB VAL A 602 3.002 -5.210 4.866 1.00 0.00 H new ATOM 0 HG11 VAL A 602 4.850 -3.931 3.858 1.00 0.00 H new ATOM 0 HG12 VAL A 602 4.388 -5.331 2.861 1.00 0.00 H new ATOM 0 HG13 VAL A 602 3.876 -3.693 2.388 1.00 0.00 H new ATOM 0 HG21 VAL A 602 3.174 -2.781 5.254 1.00 0.00 H new ATOM 0 HG22 VAL A 602 2.116 -2.489 3.853 1.00 0.00 H new ATOM 0 HG23 VAL A 602 1.485 -3.341 5.282 1.00 0.00 H new ATOM 562 N LYS A 603 0.115 -3.550 2.172 1.00 0.00 N ATOM 563 CA LYS A 603 -0.337 -2.594 1.168 1.00 0.00 C ATOM 564 C LYS A 603 -0.415 -1.189 1.755 1.00 0.00 C ATOM 565 O LYS A 603 -0.847 -1.004 2.893 1.00 0.00 O ATOM 566 CB LYS A 603 -1.703 -2.999 0.612 1.00 0.00 C ATOM 567 CG LYS A 603 -1.851 -4.495 0.395 1.00 0.00 C ATOM 568 CD LYS A 603 -2.252 -4.821 -1.035 1.00 0.00 C ATOM 569 CE LYS A 603 -3.473 -5.726 -1.081 1.00 0.00 C ATOM 570 NZ LYS A 603 -3.194 -7.066 -0.493 1.00 0.00 N ATOM 0 H LYS A 603 -0.547 -3.713 2.931 1.00 0.00 H new ATOM 0 HA LYS A 603 0.389 -2.595 0.355 1.00 0.00 H new ATOM 0 HB2 LYS A 603 -2.480 -2.661 1.298 1.00 0.00 H new ATOM 0 HB3 LYS A 603 -1.868 -2.485 -0.335 1.00 0.00 H new ATOM 0 HG2 LYS A 603 -0.910 -4.991 0.631 1.00 0.00 H new ATOM 0 HG3 LYS A 603 -2.600 -4.890 1.082 1.00 0.00 H new ATOM 0 HD2 LYS A 603 -2.462 -3.897 -1.574 1.00 0.00 H new ATOM 0 HD3 LYS A 603 -1.420 -5.306 -1.546 1.00 0.00 H new ATOM 0 HE2 LYS A 603 -4.294 -5.256 -0.540 1.00 0.00 H new ATOM 0 HE3 LYS A 603 -3.799 -5.844 -2.114 1.00 0.00 H new ATOM 0 HZ1 LYS A 603 -4.046 -7.658 -0.559 1.00 0.00 H new ATOM 0 HZ2 LYS A 603 -2.416 -7.519 -1.014 1.00 0.00 H new ATOM 0 HZ3 LYS A 603 -2.924 -6.958 0.506 1.00 0.00 H new ATOM 584 N CYS A 604 0.009 -0.206 0.972 1.00 0.00 N ATOM 585 CA CYS A 604 -0.006 1.184 1.412 1.00 0.00 C ATOM 586 C CYS A 604 -0.233 2.127 0.236 1.00 0.00 C ATOM 587 O CYS A 604 -0.327 1.693 -0.911 1.00 0.00 O ATOM 588 CB CYS A 604 1.305 1.537 2.121 1.00 0.00 C ATOM 589 SG CYS A 604 2.772 0.767 1.395 1.00 0.00 S ATOM 0 H CYS A 604 0.368 -0.345 0.028 1.00 0.00 H new ATOM 0 HA CYS A 604 -0.831 1.304 2.114 1.00 0.00 H new ATOM 0 HB2 CYS A 604 1.432 2.619 2.107 1.00 0.00 H new ATOM 0 HB3 CYS A 604 1.231 1.238 3.167 1.00 0.00 H new ATOM 0 HG CYS A 604 2.893 -0.446 1.845 1.00 0.00 H new ATOM 595 N HIS A 605 -0.310 3.422 0.527 1.00 0.00 N ATOM 596 CA HIS A 605 -0.512 4.426 -0.507 1.00 0.00 C ATOM 597 C HIS A 605 0.769 4.616 -1.317 1.00 0.00 C ATOM 598 O HIS A 605 1.807 4.040 -0.995 1.00 0.00 O ATOM 599 CB HIS A 605 -0.952 5.753 0.119 1.00 0.00 C ATOM 600 CG HIS A 605 -2.365 5.739 0.623 1.00 0.00 C ATOM 601 ND1 HIS A 605 -2.692 5.612 1.959 1.00 0.00 N ATOM 602 CD2 HIS A 605 -3.545 5.834 -0.039 1.00 0.00 C ATOM 603 CE1 HIS A 605 -4.006 5.628 2.095 1.00 0.00 C ATOM 604 NE2 HIS A 605 -4.546 5.762 0.899 1.00 0.00 N ATOM 0 H HIS A 605 -0.235 3.799 1.472 1.00 0.00 H new ATOM 0 HA HIS A 605 -1.299 4.083 -1.179 1.00 0.00 H new ATOM 0 HB2 HIS A 605 -0.283 5.995 0.945 1.00 0.00 H new ATOM 0 HB3 HIS A 605 -0.846 6.547 -0.620 1.00 0.00 H new ATOM 0 HD1 HIS A 605 -2.022 5.520 2.723 1.00 0.00 H new ATOM 0 HD2 HIS A 605 -3.674 5.946 -1.105 1.00 0.00 H new ATOM 0 HE1 HIS A 605 -4.546 5.545 3.027 1.00 0.00 H new ATOM 612 N GLU A 606 0.688 5.417 -2.374 1.00 0.00 N ATOM 613 CA GLU A 606 1.843 5.666 -3.233 1.00 0.00 C ATOM 614 C GLU A 606 2.969 6.362 -2.471 1.00 0.00 C ATOM 615 O GLU A 606 4.146 6.088 -2.705 1.00 0.00 O ATOM 616 CB GLU A 606 1.431 6.513 -4.439 1.00 0.00 C ATOM 617 CG GLU A 606 1.121 5.693 -5.680 1.00 0.00 C ATOM 618 CD GLU A 606 0.964 6.550 -6.921 1.00 0.00 C ATOM 619 OE1 GLU A 606 -0.085 7.217 -7.052 1.00 0.00 O ATOM 620 OE2 GLU A 606 1.888 6.556 -7.760 1.00 0.00 O ATOM 0 H GLU A 606 -0.162 5.904 -2.657 1.00 0.00 H new ATOM 0 HA GLU A 606 2.214 4.701 -3.577 1.00 0.00 H new ATOM 0 HB2 GLU A 606 0.554 7.103 -4.175 1.00 0.00 H new ATOM 0 HB3 GLU A 606 2.231 7.216 -4.669 1.00 0.00 H new ATOM 0 HG2 GLU A 606 1.920 4.969 -5.842 1.00 0.00 H new ATOM 0 HG3 GLU A 606 0.205 5.126 -5.517 1.00 0.00 H new ATOM 627 N LYS A 607 2.607 7.265 -1.567 1.00 0.00 N ATOM 628 CA LYS A 607 3.596 7.998 -0.783 1.00 0.00 C ATOM 629 C LYS A 607 3.924 7.271 0.518 1.00 0.00 C ATOM 630 O LYS A 607 5.075 7.246 0.957 1.00 0.00 O ATOM 631 CB LYS A 607 3.089 9.409 -0.478 1.00 0.00 C ATOM 632 CG LYS A 607 1.740 9.432 0.224 1.00 0.00 C ATOM 633 CD LYS A 607 1.418 10.814 0.772 1.00 0.00 C ATOM 634 CE LYS A 607 0.370 11.520 -0.074 1.00 0.00 C ATOM 635 NZ LYS A 607 0.932 12.011 -1.361 1.00 0.00 N ATOM 0 H LYS A 607 1.638 7.507 -1.358 1.00 0.00 H new ATOM 0 HA LYS A 607 4.509 8.063 -1.375 1.00 0.00 H new ATOM 0 HB2 LYS A 607 3.822 9.923 0.144 1.00 0.00 H new ATOM 0 HB3 LYS A 607 3.014 9.969 -1.410 1.00 0.00 H new ATOM 0 HG2 LYS A 607 0.961 9.126 -0.474 1.00 0.00 H new ATOM 0 HG3 LYS A 607 1.741 8.708 1.039 1.00 0.00 H new ATOM 0 HD2 LYS A 607 1.059 10.725 1.798 1.00 0.00 H new ATOM 0 HD3 LYS A 607 2.327 11.415 0.803 1.00 0.00 H new ATOM 0 HE2 LYS A 607 -0.454 10.836 -0.276 1.00 0.00 H new ATOM 0 HE3 LYS A 607 -0.042 12.360 0.486 1.00 0.00 H new ATOM 0 HZ1 LYS A 607 0.185 12.486 -1.907 1.00 0.00 H new ATOM 0 HZ2 LYS A 607 1.702 12.684 -1.170 1.00 0.00 H new ATOM 0 HZ3 LYS A 607 1.302 11.207 -1.907 1.00 0.00 H new ATOM 649 N CYS A 608 2.905 6.687 1.136 1.00 0.00 N ATOM 650 CA CYS A 608 3.086 5.968 2.390 1.00 0.00 C ATOM 651 C CYS A 608 4.072 4.814 2.237 1.00 0.00 C ATOM 652 O CYS A 608 4.633 4.335 3.222 1.00 0.00 O ATOM 653 CB CYS A 608 1.743 5.447 2.900 1.00 0.00 C ATOM 654 SG CYS A 608 0.800 6.664 3.846 1.00 0.00 S ATOM 0 H CYS A 608 1.946 6.697 0.789 1.00 0.00 H new ATOM 0 HA CYS A 608 3.499 6.667 3.117 1.00 0.00 H new ATOM 0 HB2 CYS A 608 1.145 5.119 2.050 1.00 0.00 H new ATOM 0 HB3 CYS A 608 1.917 4.571 3.525 1.00 0.00 H new ATOM 0 HG CYS A 608 1.340 6.815 5.019 1.00 0.00 H new ATOM 659 N GLN A 609 4.287 4.370 1.000 1.00 0.00 N ATOM 660 CA GLN A 609 5.214 3.274 0.739 1.00 0.00 C ATOM 661 C GLN A 609 6.597 3.593 1.299 1.00 0.00 C ATOM 662 O GLN A 609 7.271 2.725 1.854 1.00 0.00 O ATOM 663 CB GLN A 609 5.302 2.993 -0.766 1.00 0.00 C ATOM 664 CG GLN A 609 6.121 4.017 -1.540 1.00 0.00 C ATOM 665 CD GLN A 609 6.304 3.635 -2.996 1.00 0.00 C ATOM 666 OE1 GLN A 609 7.214 2.882 -3.342 1.00 0.00 O ATOM 667 NE2 GLN A 609 5.438 4.155 -3.858 1.00 0.00 N ATOM 0 H GLN A 609 3.835 4.750 0.169 1.00 0.00 H new ATOM 0 HA GLN A 609 4.837 2.382 1.239 1.00 0.00 H new ATOM 0 HB2 GLN A 609 5.738 2.005 -0.916 1.00 0.00 H new ATOM 0 HB3 GLN A 609 4.294 2.962 -1.179 1.00 0.00 H new ATOM 0 HG2 GLN A 609 5.630 4.989 -1.482 1.00 0.00 H new ATOM 0 HG3 GLN A 609 7.099 4.125 -1.071 1.00 0.00 H new ATOM 0 HE21 GLN A 609 4.699 4.775 -3.527 1.00 0.00 H new ATOM 0 HE22 GLN A 609 5.512 3.934 -4.851 1.00 0.00 H new ATOM 676 N ASP A 610 7.009 4.848 1.156 1.00 0.00 N ATOM 677 CA ASP A 610 8.307 5.288 1.652 1.00 0.00 C ATOM 678 C ASP A 610 8.228 5.612 3.139 1.00 0.00 C ATOM 679 O ASP A 610 9.181 5.386 3.886 1.00 0.00 O ATOM 680 CB ASP A 610 8.786 6.516 0.875 1.00 0.00 C ATOM 681 CG ASP A 610 9.528 6.144 -0.393 1.00 0.00 C ATOM 682 OD1 ASP A 610 9.204 5.092 -0.985 1.00 0.00 O ATOM 683 OD2 ASP A 610 10.435 6.903 -0.795 1.00 0.00 O ATOM 0 H ASP A 610 6.462 5.579 0.700 1.00 0.00 H new ATOM 0 HA ASP A 610 9.022 4.478 1.507 1.00 0.00 H new ATOM 0 HB2 ASP A 610 7.929 7.139 0.621 1.00 0.00 H new ATOM 0 HB3 ASP A 610 9.438 7.114 1.512 1.00 0.00 H new ATOM 688 N LEU A 611 7.084 6.142 3.563 1.00 0.00 N ATOM 689 CA LEU A 611 6.880 6.496 4.963 1.00 0.00 C ATOM 690 C LEU A 611 6.762 5.246 5.831 1.00 0.00 C ATOM 691 O LEU A 611 7.144 5.254 7.002 1.00 0.00 O ATOM 692 CB LEU A 611 5.625 7.356 5.117 1.00 0.00 C ATOM 693 CG LEU A 611 5.690 8.713 4.419 1.00 0.00 C ATOM 694 CD1 LEU A 611 4.290 9.230 4.124 1.00 0.00 C ATOM 695 CD2 LEU A 611 6.462 9.713 5.268 1.00 0.00 C ATOM 0 H LEU A 611 6.286 6.335 2.958 1.00 0.00 H new ATOM 0 HA LEU A 611 7.747 7.067 5.295 1.00 0.00 H new ATOM 0 HB2 LEU A 611 4.772 6.802 4.726 1.00 0.00 H new ATOM 0 HB3 LEU A 611 5.440 7.518 6.179 1.00 0.00 H new ATOM 0 HG LEU A 611 6.216 8.588 3.472 1.00 0.00 H new ATOM 0 HD11 LEU A 611 4.357 10.198 3.627 1.00 0.00 H new ATOM 0 HD12 LEU A 611 3.770 8.524 3.476 1.00 0.00 H new ATOM 0 HD13 LEU A 611 3.738 9.339 5.058 1.00 0.00 H new ATOM 0 HD21 LEU A 611 6.498 10.674 4.755 1.00 0.00 H new ATOM 0 HD22 LEU A 611 5.965 9.834 6.230 1.00 0.00 H new ATOM 0 HD23 LEU A 611 7.477 9.348 5.427 1.00 0.00 H new