USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 321 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 674 CYS SG : rot 140:sc= 1.14 USER MOD Set 1.2: A 677 CYS SG : rot -52:sc= 1.79 USER MOD Set 1.3: A 695 HIS : no HD1:sc= -6.71! C(o=-3.7!,f=-7.2!) USER MOD Set 1.4: A 699 CYS SG : rot 40:sc= 0.0771 USER MOD Set 2.1: A 696 HIS :FLIP no HE2:sc= -9.42! C(o=-16!,f=-13!) USER MOD Set 2.2: A 697 HIS :FLIP no HD1:sc= -3.49 X(o=-13!,f=-13) USER MOD Set 3.1: A 665 ASN : amide:sc= -3.71 K(o=-3.7,f=-4.8!) USER MOD Set 3.2: A 690 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 3.3: A 694 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 4.1: A 688 GLN :FLIP amide:sc= -0.797 F(o=-5,f=-3.7) USER MOD Set 4.2: A 689 HIS :FLIP no HD1:sc= -2.87 F(o=-6.2!,f=-3.7) USER MOD Set 5.1: A 663 CYS SG : rot -20:sc= -0.523 USER MOD Set 5.2: A 666 CYS SG : rot 82:sc= 0.64 USER MOD Set 5.3: A 683 CYS SG : rot -22:sc= 1.44 USER MOD Set 5.4: A 687 CYS SG : rot -5:sc= 2.81 USER MOD Single : A 662 SER OG : rot 180:sc= 0 USER MOD Single : A 669 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0331) USER MOD Single : A 671 SER OG : rot 180:sc= 0 USER MOD Single : A 673 THR OG1 : rot 110:sc= -1.05 USER MOD Single : A 675 SER OG : rot -57:sc= 1.2 USER MOD Single : A 678 ASN : amide:sc= -0.0827 X(o=-0.083,f=-0.0017) USER MOD Single : A 679 THR OG1 : rot 64:sc= 0.0645 USER MOD Single : A 682 TYR OH : rot 180:sc= -0.205 USER MOD Single : A 685 SER OG : rot 180:sc= 0 USER MOD Single : B1104 ASN : amide:sc= 0 X(o=0,f=-0.089) USER MOD Single : B1110 SER OG : rot 180:sc= 0.0227 USER MOD Single : B1111 SER OG : rot 1:sc= 0.844 USER MOD ----------------------------------------------------------------- ATOM 45 N ASN B1104 -9.098 2.978 8.353 1.00 0.00 N ATOM 46 CA ASN B1104 -7.936 2.369 8.989 1.00 0.00 C ATOM 47 C ASN B1104 -7.533 1.085 8.262 1.00 0.00 C ATOM 48 O ASN B1104 -8.362 0.198 8.059 1.00 0.00 O ATOM 49 CB ASN B1104 -8.238 2.062 10.457 1.00 0.00 C ATOM 50 CG ASN B1104 -7.841 3.199 11.378 1.00 0.00 C ATOM 51 OD1 ASN B1104 -6.686 3.623 11.397 1.00 0.00 O ATOM 52 ND2 ASN B1104 -8.801 3.699 12.148 1.00 0.00 N ATOM 0 HA ASN B1104 -7.107 3.075 8.935 1.00 0.00 H new ATOM 0 HB2 ASN B1104 -9.303 1.860 10.572 1.00 0.00 H new ATOM 0 HB3 ASN B1104 -7.708 1.156 10.753 1.00 0.00 H new ATOM 0 HD21 ASN B1104 -8.594 4.466 12.788 1.00 0.00 H new ATOM 0 HD22 ASN B1104 -9.745 3.316 12.099 1.00 0.00 H new ATOM 59 N PRO B1105 -6.252 0.958 7.860 1.00 0.00 N ATOM 60 CA PRO B1105 -5.762 -0.225 7.161 1.00 0.00 C ATOM 61 C PRO B1105 -5.400 -1.353 8.125 1.00 0.00 C ATOM 62 O PRO B1105 -5.027 -1.105 9.271 1.00 0.00 O ATOM 63 CB PRO B1105 -4.506 0.272 6.426 1.00 0.00 C ATOM 64 CG PRO B1105 -4.282 1.689 6.869 1.00 0.00 C ATOM 65 CD PRO B1105 -5.181 1.939 8.048 1.00 0.00 C ATOM 0 HA PRO B1105 -6.518 -0.641 6.495 1.00 0.00 H new ATOM 0 HB2 PRO B1105 -3.644 -0.350 6.667 1.00 0.00 H new ATOM 0 HB3 PRO B1105 -4.643 0.221 5.346 1.00 0.00 H new ATOM 0 HG2 PRO B1105 -3.238 1.845 7.142 1.00 0.00 H new ATOM 0 HG3 PRO B1105 -4.507 2.384 6.060 1.00 0.00 H new ATOM 0 HD2 PRO B1105 -4.658 1.790 8.993 1.00 0.00 H new ATOM 0 HD3 PRO B1105 -5.565 2.959 8.054 1.00 0.00 H new ATOM 73 N PRO B1106 -5.501 -2.614 7.669 1.00 0.00 N ATOM 74 CA PRO B1106 -5.178 -3.781 8.498 1.00 0.00 C ATOM 75 C PRO B1106 -3.795 -3.671 9.133 1.00 0.00 C ATOM 76 O PRO B1106 -3.005 -2.798 8.772 1.00 0.00 O ATOM 77 CB PRO B1106 -5.222 -4.945 7.506 1.00 0.00 C ATOM 78 CG PRO B1106 -6.142 -4.485 6.428 1.00 0.00 C ATOM 79 CD PRO B1106 -5.935 -3.002 6.313 1.00 0.00 C ATOM 0 HA PRO B1106 -5.868 -3.893 9.334 1.00 0.00 H new ATOM 0 HB2 PRO B1106 -4.230 -5.168 7.112 1.00 0.00 H new ATOM 0 HB3 PRO B1106 -5.590 -5.856 7.979 1.00 0.00 H new ATOM 0 HG2 PRO B1106 -5.919 -4.984 5.485 1.00 0.00 H new ATOM 0 HG3 PRO B1106 -7.178 -4.717 6.674 1.00 0.00 H new ATOM 0 HD2 PRO B1106 -5.182 -2.758 5.564 1.00 0.00 H new ATOM 0 HD3 PRO B1106 -6.852 -2.489 6.022 1.00 0.00 H new ATOM 87 N PRO B1107 -3.482 -4.556 10.094 1.00 0.00 N ATOM 88 CA PRO B1107 -2.187 -4.551 10.781 1.00 0.00 C ATOM 89 C PRO B1107 -1.041 -4.980 9.868 1.00 0.00 C ATOM 90 O PRO B1107 -1.261 -5.609 8.833 1.00 0.00 O ATOM 91 CB PRO B1107 -2.376 -5.565 11.911 1.00 0.00 C ATOM 92 CG PRO B1107 -3.449 -6.476 11.427 1.00 0.00 C ATOM 93 CD PRO B1107 -4.365 -5.630 10.589 1.00 0.00 C ATOM 0 HA PRO B1107 -1.917 -3.553 11.127 1.00 0.00 H new ATOM 0 HB2 PRO B1107 -1.454 -6.111 12.111 1.00 0.00 H new ATOM 0 HB3 PRO B1107 -2.664 -5.073 12.840 1.00 0.00 H new ATOM 0 HG2 PRO B1107 -3.031 -7.295 10.842 1.00 0.00 H new ATOM 0 HG3 PRO B1107 -3.987 -6.923 12.263 1.00 0.00 H new ATOM 0 HD2 PRO B1107 -4.801 -6.201 9.769 1.00 0.00 H new ATOM 0 HD3 PRO B1107 -5.192 -5.231 11.176 1.00 0.00 H new ATOM 101 N LEU B1108 0.180 -4.633 10.261 1.00 0.00 N ATOM 102 CA LEU B1108 1.361 -4.982 9.481 1.00 0.00 C ATOM 103 C LEU B1108 2.023 -6.243 10.032 1.00 0.00 C ATOM 104 O LEU B1108 2.005 -6.486 11.239 1.00 0.00 O ATOM 105 CB LEU B1108 2.361 -3.825 9.485 1.00 0.00 C ATOM 106 CG LEU B1108 2.094 -2.730 8.449 1.00 0.00 C ATOM 107 CD1 LEU B1108 2.955 -1.508 8.728 1.00 0.00 C ATOM 108 CD2 LEU B1108 2.348 -3.254 7.043 1.00 0.00 C ATOM 0 H LEU B1108 0.377 -4.111 11.115 1.00 0.00 H new ATOM 0 HA LEU B1108 1.045 -5.176 8.456 1.00 0.00 H new ATOM 0 HB2 LEU B1108 2.364 -3.372 10.476 1.00 0.00 H new ATOM 0 HB3 LEU B1108 3.359 -4.228 9.315 1.00 0.00 H new ATOM 0 HG LEU B1108 1.047 -2.435 8.522 1.00 0.00 H new ATOM 0 HD11 LEU B1108 2.751 -0.741 7.981 1.00 0.00 H new ATOM 0 HD12 LEU B1108 2.724 -1.119 9.720 1.00 0.00 H new ATOM 0 HD13 LEU B1108 4.008 -1.787 8.683 1.00 0.00 H new ATOM 0 HD21 LEU B1108 2.153 -2.463 6.319 1.00 0.00 H new ATOM 0 HD22 LEU B1108 3.385 -3.577 6.957 1.00 0.00 H new ATOM 0 HD23 LEU B1108 1.687 -4.098 6.844 1.00 0.00 H new ATOM 120 N ILE B1109 2.611 -7.036 9.143 1.00 0.00 N ATOM 121 CA ILE B1109 3.284 -8.267 9.545 1.00 0.00 C ATOM 122 C ILE B1109 4.784 -8.177 9.287 1.00 0.00 C ATOM 123 O ILE B1109 5.215 -7.940 8.160 1.00 0.00 O ATOM 124 CB ILE B1109 2.717 -9.503 8.809 1.00 0.00 C ATOM 125 CG1 ILE B1109 2.185 -9.122 7.428 1.00 0.00 C ATOM 126 CG2 ILE B1109 1.619 -10.153 9.634 1.00 0.00 C ATOM 127 CD1 ILE B1109 1.979 -10.308 6.511 1.00 0.00 C ATOM 0 H ILE B1109 2.636 -6.849 8.141 1.00 0.00 H new ATOM 0 HA ILE B1109 3.103 -8.387 10.613 1.00 0.00 H new ATOM 0 HB ILE B1109 3.528 -10.219 8.676 1.00 0.00 H new ATOM 0 HG12 ILE B1109 1.238 -8.595 7.545 1.00 0.00 H new ATOM 0 HG13 ILE B1109 2.881 -8.427 6.959 1.00 0.00 H new ATOM 0 HG21 ILE B1109 1.230 -11.021 9.102 1.00 0.00 H new ATOM 0 HG22 ILE B1109 2.024 -10.468 10.596 1.00 0.00 H new ATOM 0 HG23 ILE B1109 0.814 -9.437 9.797 1.00 0.00 H new ATOM 0 HD11 ILE B1109 1.600 -9.963 5.549 1.00 0.00 H new ATOM 0 HD12 ILE B1109 2.928 -10.823 6.364 1.00 0.00 H new ATOM 0 HD13 ILE B1109 1.260 -10.994 6.959 1.00 0.00 H new ATOM 139 N SER B1110 5.576 -8.368 10.338 1.00 0.00 N ATOM 140 CA SER B1110 7.028 -8.308 10.220 1.00 0.00 C ATOM 141 C SER B1110 7.591 -9.646 9.755 1.00 0.00 C ATOM 142 O SER B1110 7.218 -10.701 10.270 1.00 0.00 O ATOM 143 CB SER B1110 7.655 -7.915 11.558 1.00 0.00 C ATOM 144 OG SER B1110 7.032 -8.595 12.633 1.00 0.00 O ATOM 0 H SER B1110 5.237 -8.565 11.279 1.00 0.00 H new ATOM 0 HA SER B1110 7.275 -7.551 9.476 1.00 0.00 H new ATOM 0 HB2 SER B1110 8.720 -8.146 11.546 1.00 0.00 H new ATOM 0 HB3 SER B1110 7.564 -6.839 11.703 1.00 0.00 H new ATOM 0 HG SER B1110 7.452 -8.327 13.477 1.00 0.00 H new ATOM 150 N SER B1111 8.491 -9.597 8.779 1.00 0.00 N ATOM 151 CA SER B1111 9.106 -10.808 8.245 1.00 0.00 C ATOM 152 C SER B1111 10.627 -10.703 8.271 1.00 0.00 C ATOM 153 O SER B1111 11.208 -9.793 7.678 1.00 0.00 O ATOM 154 CB SER B1111 8.624 -11.061 6.815 1.00 0.00 C ATOM 155 OG SER B1111 9.258 -10.183 5.901 1.00 0.00 O ATOM 0 H SER B1111 8.811 -8.733 8.341 1.00 0.00 H new ATOM 0 HA SER B1111 8.808 -11.646 8.875 1.00 0.00 H new ATOM 0 HB2 SER B1111 8.831 -12.094 6.535 1.00 0.00 H new ATOM 0 HB3 SER B1111 7.543 -10.927 6.763 1.00 0.00 H new ATOM 0 HG SER B1111 9.882 -9.603 6.384 1.00 0.00 H new ATOM 243 N SER A 662 11.742 -3.502 0.046 1.00 0.00 N ATOM 244 CA SER A 662 11.788 -2.049 -0.076 1.00 0.00 C ATOM 245 C SER A 662 10.464 -1.425 0.350 1.00 0.00 C ATOM 246 O SER A 662 9.392 -1.935 0.022 1.00 0.00 O ATOM 247 CB SER A 662 12.120 -1.646 -1.513 1.00 0.00 C ATOM 248 OG SER A 662 10.963 -1.664 -2.331 1.00 0.00 O ATOM 0 HA SER A 662 12.571 -1.679 0.585 1.00 0.00 H new ATOM 0 HB2 SER A 662 12.559 -0.648 -1.521 1.00 0.00 H new ATOM 0 HB3 SER A 662 12.867 -2.327 -1.921 1.00 0.00 H new ATOM 0 HG SER A 662 11.204 -1.401 -3.244 1.00 0.00 H new ATOM 254 N CYS A 663 10.545 -0.321 1.085 1.00 0.00 N ATOM 255 CA CYS A 663 9.355 0.371 1.563 1.00 0.00 C ATOM 256 C CYS A 663 8.602 1.028 0.409 1.00 0.00 C ATOM 257 O CYS A 663 9.180 1.779 -0.376 1.00 0.00 O ATOM 258 CB CYS A 663 9.746 1.424 2.597 1.00 0.00 C ATOM 259 SG CYS A 663 8.380 1.991 3.635 1.00 0.00 S ATOM 0 H CYS A 663 11.425 0.114 1.363 1.00 0.00 H new ATOM 0 HA CYS A 663 8.696 -0.363 2.026 1.00 0.00 H new ATOM 0 HB2 CYS A 663 10.528 1.015 3.237 1.00 0.00 H new ATOM 0 HB3 CYS A 663 10.174 2.283 2.080 1.00 0.00 H new ATOM 0 HG CYS A 663 7.250 1.724 3.050 1.00 0.00 H new ATOM 264 N TRP A 664 7.310 0.733 0.310 1.00 0.00 N ATOM 265 CA TRP A 664 6.475 1.287 -0.750 1.00 0.00 C ATOM 266 C TRP A 664 6.377 2.809 -0.650 1.00 0.00 C ATOM 267 O TRP A 664 6.151 3.493 -1.649 1.00 0.00 O ATOM 268 CB TRP A 664 5.073 0.676 -0.693 1.00 0.00 C ATOM 269 CG TRP A 664 5.020 -0.744 -1.171 1.00 0.00 C ATOM 270 CD1 TRP A 664 5.994 -1.691 -1.033 1.00 0.00 C ATOM 271 CD2 TRP A 664 3.937 -1.378 -1.863 1.00 0.00 C ATOM 272 NE1 TRP A 664 5.583 -2.875 -1.598 1.00 0.00 N ATOM 273 CE2 TRP A 664 4.325 -2.708 -2.113 1.00 0.00 C ATOM 274 CE3 TRP A 664 2.677 -0.952 -2.295 1.00 0.00 C ATOM 275 CZ2 TRP A 664 3.498 -3.614 -2.775 1.00 0.00 C ATOM 276 CZ3 TRP A 664 1.858 -1.852 -2.952 1.00 0.00 C ATOM 277 CH2 TRP A 664 2.271 -3.168 -3.186 1.00 0.00 C ATOM 0 H TRP A 664 6.818 0.112 0.952 1.00 0.00 H new ATOM 0 HA TRP A 664 6.943 1.038 -1.702 1.00 0.00 H new ATOM 0 HB2 TRP A 664 4.708 0.720 0.333 1.00 0.00 H new ATOM 0 HB3 TRP A 664 4.397 1.280 -1.298 1.00 0.00 H new ATOM 0 HD1 TRP A 664 6.947 -1.533 -0.551 1.00 0.00 H new ATOM 0 HE1 TRP A 664 6.127 -3.738 -1.629 1.00 0.00 H new ATOM 0 HE3 TRP A 664 2.349 0.062 -2.119 1.00 0.00 H new ATOM 0 HZ2 TRP A 664 3.814 -4.631 -2.957 1.00 0.00 H new ATOM 0 HZ3 TRP A 664 0.883 -1.534 -3.290 1.00 0.00 H new ATOM 0 HH2 TRP A 664 1.608 -3.846 -3.702 1.00 0.00 H new ATOM 288 N ASN A 665 6.537 3.332 0.564 1.00 0.00 N ATOM 289 CA ASN A 665 6.458 4.771 0.800 1.00 0.00 C ATOM 290 C ASN A 665 7.845 5.414 0.814 1.00 0.00 C ATOM 291 O ASN A 665 8.150 6.271 -0.015 1.00 0.00 O ATOM 292 CB ASN A 665 5.739 5.044 2.129 1.00 0.00 C ATOM 293 CG ASN A 665 6.025 6.429 2.685 1.00 0.00 C ATOM 294 OD1 ASN A 665 5.762 7.439 2.032 1.00 0.00 O ATOM 295 ND2 ASN A 665 6.574 6.480 3.892 1.00 0.00 N ATOM 0 H ASN A 665 6.722 2.779 1.401 1.00 0.00 H new ATOM 0 HA ASN A 665 5.892 5.215 -0.019 1.00 0.00 H new ATOM 0 HB2 ASN A 665 4.665 4.931 1.984 1.00 0.00 H new ATOM 0 HB3 ASN A 665 6.042 4.295 2.860 1.00 0.00 H new ATOM 0 HD21 ASN A 665 6.795 7.382 4.314 1.00 0.00 H new ATOM 0 HD22 ASN A 665 6.775 5.617 4.398 1.00 0.00 H new ATOM 302 N CYS A 666 8.675 5.005 1.769 1.00 0.00 N ATOM 303 CA CYS A 666 10.022 5.550 1.899 1.00 0.00 C ATOM 304 C CYS A 666 10.810 5.409 0.599 1.00 0.00 C ATOM 305 O CYS A 666 11.236 6.405 0.016 1.00 0.00 O ATOM 306 CB CYS A 666 10.771 4.866 3.044 1.00 0.00 C ATOM 307 SG CYS A 666 10.178 5.324 4.690 1.00 0.00 S ATOM 0 H CYS A 666 8.438 4.298 2.465 1.00 0.00 H new ATOM 0 HA CYS A 666 9.926 6.613 2.123 1.00 0.00 H new ATOM 0 HB2 CYS A 666 10.685 3.786 2.926 1.00 0.00 H new ATOM 0 HB3 CYS A 666 11.830 5.112 2.969 1.00 0.00 H new ATOM 0 HG CYS A 666 9.122 4.624 4.981 1.00 0.00 H new ATOM 312 N GLY A 667 11.003 4.173 0.146 1.00 0.00 N ATOM 313 CA GLY A 667 11.741 3.948 -1.081 1.00 0.00 C ATOM 314 C GLY A 667 13.158 3.472 -0.827 1.00 0.00 C ATOM 315 O GLY A 667 14.042 3.661 -1.663 1.00 0.00 O ATOM 0 H GLY A 667 10.663 3.328 0.605 1.00 0.00 H new ATOM 0 HA2 GLY A 667 11.216 3.209 -1.687 1.00 0.00 H new ATOM 0 HA3 GLY A 667 11.769 4.872 -1.659 1.00 0.00 H new ATOM 319 N ARG A 668 13.374 2.853 0.329 1.00 0.00 N ATOM 320 CA ARG A 668 14.693 2.349 0.689 1.00 0.00 C ATOM 321 C ARG A 668 14.616 0.892 1.133 1.00 0.00 C ATOM 322 O ARG A 668 15.080 -0.004 0.428 1.00 0.00 O ATOM 323 CB ARG A 668 15.305 3.205 1.801 1.00 0.00 C ATOM 324 CG ARG A 668 16.799 3.440 1.634 1.00 0.00 C ATOM 325 CD ARG A 668 17.182 4.869 1.984 1.00 0.00 C ATOM 326 NE ARG A 668 16.814 5.808 0.928 1.00 0.00 N ATOM 327 CZ ARG A 668 17.331 7.029 0.809 1.00 0.00 C ATOM 328 NH1 ARG A 668 18.238 7.461 1.677 1.00 0.00 N ATOM 329 NH2 ARG A 668 16.940 7.821 -0.181 1.00 0.00 N ATOM 0 H ARG A 668 12.653 2.689 1.032 1.00 0.00 H new ATOM 0 HA ARG A 668 15.330 2.407 -0.194 1.00 0.00 H new ATOM 0 HB2 ARG A 668 14.795 4.168 1.830 1.00 0.00 H new ATOM 0 HB3 ARG A 668 15.127 2.721 2.761 1.00 0.00 H new ATOM 0 HG2 ARG A 668 17.350 2.748 2.271 1.00 0.00 H new ATOM 0 HG3 ARG A 668 17.089 3.226 0.605 1.00 0.00 H new ATOM 0 HD2 ARG A 668 16.692 5.158 2.914 1.00 0.00 H new ATOM 0 HD3 ARG A 668 18.256 4.924 2.160 1.00 0.00 H new ATOM 0 HE ARG A 668 16.120 5.511 0.242 1.00 0.00 H new ATOM 0 HH11 ARG A 668 18.542 6.856 2.440 1.00 0.00 H new ATOM 0 HH12 ARG A 668 18.631 8.397 1.581 1.00 0.00 H new ATOM 0 HH21 ARG A 668 16.243 7.494 -0.851 1.00 0.00 H new ATOM 0 HH22 ARG A 668 17.336 8.757 -0.272 1.00 0.00 H new ATOM 343 N LYS A 669 14.032 0.660 2.305 1.00 0.00 N ATOM 344 CA LYS A 669 13.902 -0.691 2.836 1.00 0.00 C ATOM 345 C LYS A 669 12.669 -0.824 3.726 1.00 0.00 C ATOM 346 O LYS A 669 12.255 0.131 4.383 1.00 0.00 O ATOM 347 CB LYS A 669 15.154 -1.070 3.628 1.00 0.00 C ATOM 348 CG LYS A 669 16.319 -1.495 2.752 1.00 0.00 C ATOM 349 CD LYS A 669 16.051 -2.834 2.081 1.00 0.00 C ATOM 350 CE LYS A 669 16.472 -2.822 0.621 1.00 0.00 C ATOM 351 NZ LYS A 669 17.925 -2.535 0.464 1.00 0.00 N ATOM 0 H LYS A 669 13.642 1.389 2.903 1.00 0.00 H new ATOM 0 HA LYS A 669 13.787 -1.370 1.991 1.00 0.00 H new ATOM 0 HB2 LYS A 669 15.460 -0.220 4.238 1.00 0.00 H new ATOM 0 HB3 LYS A 669 14.909 -1.882 4.313 1.00 0.00 H new ATOM 0 HG2 LYS A 669 16.500 -0.735 1.992 1.00 0.00 H new ATOM 0 HG3 LYS A 669 17.224 -1.564 3.356 1.00 0.00 H new ATOM 0 HD2 LYS A 669 16.590 -3.621 2.609 1.00 0.00 H new ATOM 0 HD3 LYS A 669 14.990 -3.071 2.152 1.00 0.00 H new ATOM 0 HE2 LYS A 669 16.242 -3.787 0.169 1.00 0.00 H new ATOM 0 HE3 LYS A 669 15.893 -2.071 0.083 1.00 0.00 H new ATOM 0 HZ1 LYS A 669 18.203 -2.685 -0.527 1.00 0.00 H new ATOM 0 HZ2 LYS A 669 18.115 -1.548 0.731 1.00 0.00 H new ATOM 0 HZ3 LYS A 669 18.473 -3.171 1.078 1.00 0.00 H new ATOM 365 N ALA A 670 12.096 -2.023 3.745 1.00 0.00 N ATOM 366 CA ALA A 670 10.916 -2.301 4.557 1.00 0.00 C ATOM 367 C ALA A 670 11.003 -3.687 5.190 1.00 0.00 C ATOM 368 O ALA A 670 11.503 -4.629 4.576 1.00 0.00 O ATOM 369 CB ALA A 670 9.653 -2.180 3.716 1.00 0.00 C ATOM 0 H ALA A 670 12.431 -2.821 3.205 1.00 0.00 H new ATOM 0 HA ALA A 670 10.874 -1.564 5.359 1.00 0.00 H new ATOM 0 HB1 ALA A 670 8.782 -2.390 4.336 1.00 0.00 H new ATOM 0 HB2 ALA A 670 9.578 -1.169 3.316 1.00 0.00 H new ATOM 0 HB3 ALA A 670 9.694 -2.894 2.893 1.00 0.00 H new ATOM 375 N SER A 671 10.522 -3.805 6.426 1.00 0.00 N ATOM 376 CA SER A 671 10.555 -5.074 7.145 1.00 0.00 C ATOM 377 C SER A 671 9.151 -5.550 7.518 1.00 0.00 C ATOM 378 O SER A 671 8.983 -6.654 8.035 1.00 0.00 O ATOM 379 CB SER A 671 11.408 -4.942 8.407 1.00 0.00 C ATOM 380 OG SER A 671 12.789 -5.018 8.100 1.00 0.00 O ATOM 0 H SER A 671 10.105 -3.036 6.950 1.00 0.00 H new ATOM 0 HA SER A 671 10.996 -5.817 6.481 1.00 0.00 H new ATOM 0 HB2 SER A 671 11.193 -3.992 8.897 1.00 0.00 H new ATOM 0 HB3 SER A 671 11.145 -5.731 9.112 1.00 0.00 H new ATOM 0 HG SER A 671 13.313 -4.929 8.924 1.00 0.00 H new ATOM 386 N GLU A 672 8.144 -4.721 7.252 1.00 0.00 N ATOM 387 CA GLU A 672 6.764 -5.078 7.564 1.00 0.00 C ATOM 388 C GLU A 672 5.979 -5.338 6.284 1.00 0.00 C ATOM 389 O GLU A 672 6.374 -4.904 5.201 1.00 0.00 O ATOM 390 CB GLU A 672 6.083 -3.975 8.382 1.00 0.00 C ATOM 391 CG GLU A 672 7.023 -3.226 9.315 1.00 0.00 C ATOM 392 CD GLU A 672 7.356 -4.016 10.565 1.00 0.00 C ATOM 393 OE1 GLU A 672 6.480 -4.766 11.044 1.00 0.00 O ATOM 394 OE2 GLU A 672 8.494 -3.885 11.064 1.00 0.00 O ATOM 0 H GLU A 672 8.258 -3.802 6.823 1.00 0.00 H new ATOM 0 HA GLU A 672 6.780 -5.990 8.161 1.00 0.00 H new ATOM 0 HB2 GLU A 672 5.622 -3.262 7.698 1.00 0.00 H new ATOM 0 HB3 GLU A 672 5.279 -4.417 8.971 1.00 0.00 H new ATOM 0 HG2 GLU A 672 7.944 -2.989 8.783 1.00 0.00 H new ATOM 0 HG3 GLU A 672 6.567 -2.278 9.600 1.00 0.00 H new ATOM 401 N THR A 673 4.876 -6.068 6.411 1.00 0.00 N ATOM 402 CA THR A 673 4.049 -6.408 5.261 1.00 0.00 C ATOM 403 C THR A 673 2.564 -6.217 5.563 1.00 0.00 C ATOM 404 O THR A 673 2.091 -6.546 6.649 1.00 0.00 O ATOM 405 CB THR A 673 4.320 -7.852 4.829 1.00 0.00 C ATOM 406 OG1 THR A 673 5.668 -8.005 4.419 1.00 0.00 O ATOM 407 CG2 THR A 673 3.441 -8.315 3.685 1.00 0.00 C ATOM 0 H THR A 673 4.535 -6.435 7.299 1.00 0.00 H new ATOM 0 HA THR A 673 4.312 -5.733 4.447 1.00 0.00 H new ATOM 0 HB THR A 673 4.097 -8.461 5.705 1.00 0.00 H new ATOM 0 HG1 THR A 673 6.151 -8.546 5.078 1.00 0.00 H new ATOM 0 HG21 THR A 673 3.687 -9.346 3.431 1.00 0.00 H new ATOM 0 HG22 THR A 673 2.394 -8.255 3.983 1.00 0.00 H new ATOM 0 HG23 THR A 673 3.608 -7.678 2.817 1.00 0.00 H new ATOM 415 N CYS A 674 1.833 -5.685 4.591 1.00 0.00 N ATOM 416 CA CYS A 674 0.402 -5.461 4.749 1.00 0.00 C ATOM 417 C CYS A 674 -0.330 -6.797 4.860 1.00 0.00 C ATOM 418 O CYS A 674 -0.520 -7.496 3.866 1.00 0.00 O ATOM 419 CB CYS A 674 -0.134 -4.659 3.562 1.00 0.00 C ATOM 420 SG CYS A 674 -1.920 -4.378 3.591 1.00 0.00 S ATOM 0 H CYS A 674 2.208 -5.401 3.686 1.00 0.00 H new ATOM 0 HA CYS A 674 0.230 -4.893 5.663 1.00 0.00 H new ATOM 0 HB2 CYS A 674 0.372 -3.694 3.534 1.00 0.00 H new ATOM 0 HB3 CYS A 674 0.124 -5.182 2.641 1.00 0.00 H new ATOM 0 HG CYS A 674 -2.175 -3.167 3.193 1.00 0.00 H new ATOM 425 N SER A 675 -0.724 -7.151 6.080 1.00 0.00 N ATOM 426 CA SER A 675 -1.421 -8.411 6.331 1.00 0.00 C ATOM 427 C SER A 675 -2.794 -8.456 5.657 1.00 0.00 C ATOM 428 O SER A 675 -3.432 -9.509 5.611 1.00 0.00 O ATOM 429 CB SER A 675 -1.578 -8.634 7.836 1.00 0.00 C ATOM 430 OG SER A 675 -2.507 -7.721 8.394 1.00 0.00 O ATOM 0 H SER A 675 -0.572 -6.582 6.913 1.00 0.00 H new ATOM 0 HA SER A 675 -0.814 -9.207 5.900 1.00 0.00 H new ATOM 0 HB2 SER A 675 -1.911 -9.655 8.022 1.00 0.00 H new ATOM 0 HB3 SER A 675 -0.611 -8.519 8.326 1.00 0.00 H new ATOM 0 HG SER A 675 -2.217 -6.804 8.207 1.00 0.00 H new ATOM 436 N GLY A 676 -3.247 -7.319 5.135 1.00 0.00 N ATOM 437 CA GLY A 676 -4.541 -7.276 4.477 1.00 0.00 C ATOM 438 C GLY A 676 -4.494 -7.841 3.071 1.00 0.00 C ATOM 439 O GLY A 676 -5.376 -8.602 2.673 1.00 0.00 O ATOM 0 H GLY A 676 -2.744 -6.432 5.156 1.00 0.00 H new ATOM 0 HA2 GLY A 676 -5.265 -7.838 5.067 1.00 0.00 H new ATOM 0 HA3 GLY A 676 -4.892 -6.245 4.440 1.00 0.00 H new ATOM 443 N CYS A 677 -3.466 -7.472 2.317 1.00 0.00 N ATOM 444 CA CYS A 677 -3.312 -7.952 0.948 1.00 0.00 C ATOM 445 C CYS A 677 -2.086 -8.858 0.812 1.00 0.00 C ATOM 446 O CYS A 677 -1.930 -9.557 -0.189 1.00 0.00 O ATOM 447 CB CYS A 677 -3.198 -6.774 -0.018 1.00 0.00 C ATOM 448 SG CYS A 677 -1.864 -5.625 0.381 1.00 0.00 S ATOM 0 H CYS A 677 -2.727 -6.842 2.629 1.00 0.00 H new ATOM 0 HA CYS A 677 -4.198 -8.536 0.698 1.00 0.00 H new ATOM 0 HB2 CYS A 677 -3.044 -7.158 -1.026 1.00 0.00 H new ATOM 0 HB3 CYS A 677 -4.143 -6.230 -0.025 1.00 0.00 H new ATOM 0 HG CYS A 677 -1.966 -5.256 1.623 1.00 0.00 H new ATOM 453 N ASN A 678 -1.217 -8.835 1.821 1.00 0.00 N ATOM 454 CA ASN A 678 -0.006 -9.649 1.811 1.00 0.00 C ATOM 455 C ASN A 678 0.888 -9.288 0.626 1.00 0.00 C ATOM 456 O ASN A 678 1.694 -10.102 0.175 1.00 0.00 O ATOM 457 CB ASN A 678 -0.367 -11.136 1.760 1.00 0.00 C ATOM 458 CG ASN A 678 -0.176 -11.823 3.098 1.00 0.00 C ATOM 459 OD1 ASN A 678 -1.112 -12.399 3.652 1.00 0.00 O ATOM 460 ND2 ASN A 678 1.042 -11.765 3.623 1.00 0.00 N ATOM 0 H ASN A 678 -1.330 -8.260 2.656 1.00 0.00 H new ATOM 0 HA ASN A 678 0.544 -9.446 2.730 1.00 0.00 H new ATOM 0 HB2 ASN A 678 -1.404 -11.245 1.444 1.00 0.00 H new ATOM 0 HB3 ASN A 678 0.249 -11.631 1.009 1.00 0.00 H new ATOM 0 HD21 ASN A 678 1.232 -12.209 4.521 1.00 0.00 H new ATOM 0 HD22 ASN A 678 1.788 -11.276 3.128 1.00 0.00 H new ATOM 467 N THR A 679 0.729 -8.069 0.115 1.00 0.00 N ATOM 468 CA THR A 679 1.514 -7.617 -1.029 1.00 0.00 C ATOM 469 C THR A 679 2.310 -6.355 -0.711 1.00 0.00 C ATOM 470 O THR A 679 3.441 -6.187 -1.171 1.00 0.00 O ATOM 471 CB THR A 679 0.592 -7.360 -2.224 1.00 0.00 C ATOM 472 OG1 THR A 679 -0.050 -8.556 -2.627 1.00 0.00 O ATOM 473 CG2 THR A 679 1.310 -6.795 -3.433 1.00 0.00 C ATOM 0 H THR A 679 0.067 -7.381 0.473 1.00 0.00 H new ATOM 0 HA THR A 679 2.226 -8.406 -1.273 1.00 0.00 H new ATOM 0 HB THR A 679 -0.128 -6.620 -1.875 1.00 0.00 H new ATOM 0 HG1 THR A 679 -0.637 -8.871 -1.908 1.00 0.00 H new ATOM 0 HG21 THR A 679 0.595 -6.638 -4.241 1.00 0.00 H new ATOM 0 HG22 THR A 679 1.774 -5.844 -3.169 1.00 0.00 H new ATOM 0 HG23 THR A 679 2.079 -7.495 -3.760 1.00 0.00 H new ATOM 481 N ALA A 680 1.708 -5.466 0.068 1.00 0.00 N ATOM 482 CA ALA A 680 2.350 -4.211 0.440 1.00 0.00 C ATOM 483 C ALA A 680 3.429 -4.418 1.495 1.00 0.00 C ATOM 484 O ALA A 680 3.391 -5.380 2.262 1.00 0.00 O ATOM 485 CB ALA A 680 1.310 -3.219 0.939 1.00 0.00 C ATOM 0 H ALA A 680 0.773 -5.591 0.456 1.00 0.00 H new ATOM 0 HA ALA A 680 2.834 -3.810 -0.451 1.00 0.00 H new ATOM 0 HB1 ALA A 680 1.800 -2.285 1.214 1.00 0.00 H new ATOM 0 HB2 ALA A 680 0.582 -3.028 0.151 1.00 0.00 H new ATOM 0 HB3 ALA A 680 0.802 -3.632 1.810 1.00 0.00 H new ATOM 491 N ARG A 681 4.387 -3.496 1.530 1.00 0.00 N ATOM 492 CA ARG A 681 5.478 -3.557 2.492 1.00 0.00 C ATOM 493 C ARG A 681 5.772 -2.170 3.055 1.00 0.00 C ATOM 494 O ARG A 681 5.718 -1.175 2.332 1.00 0.00 O ATOM 495 CB ARG A 681 6.734 -4.126 1.831 1.00 0.00 C ATOM 496 CG ARG A 681 6.587 -5.573 1.394 1.00 0.00 C ATOM 497 CD ARG A 681 7.128 -6.528 2.444 1.00 0.00 C ATOM 498 NE ARG A 681 8.519 -6.893 2.186 1.00 0.00 N ATOM 499 CZ ARG A 681 9.093 -8.006 2.638 1.00 0.00 C ATOM 500 NH1 ARG A 681 8.403 -8.865 3.380 1.00 0.00 N ATOM 501 NH2 ARG A 681 10.361 -8.262 2.348 1.00 0.00 N ATOM 0 H ARG A 681 4.428 -2.695 0.899 1.00 0.00 H new ATOM 0 HA ARG A 681 5.179 -4.212 3.311 1.00 0.00 H new ATOM 0 HB2 ARG A 681 6.986 -3.517 0.963 1.00 0.00 H new ATOM 0 HB3 ARG A 681 7.568 -4.048 2.528 1.00 0.00 H new ATOM 0 HG2 ARG A 681 5.536 -5.793 1.207 1.00 0.00 H new ATOM 0 HG3 ARG A 681 7.117 -5.726 0.454 1.00 0.00 H new ATOM 0 HD2 ARG A 681 7.051 -6.066 3.428 1.00 0.00 H new ATOM 0 HD3 ARG A 681 6.515 -7.429 2.465 1.00 0.00 H new ATOM 0 HE ARG A 681 9.085 -6.256 1.625 1.00 0.00 H new ATOM 0 HH11 ARG A 681 7.427 -8.674 3.607 1.00 0.00 H new ATOM 0 HH12 ARG A 681 8.849 -9.716 3.723 1.00 0.00 H new ATOM 0 HH21 ARG A 681 10.896 -7.606 1.779 1.00 0.00 H new ATOM 0 HH22 ARG A 681 10.801 -9.115 2.694 1.00 0.00 H new ATOM 515 N TYR A 682 6.082 -2.109 4.344 1.00 0.00 N ATOM 516 CA TYR A 682 6.385 -0.841 4.998 1.00 0.00 C ATOM 517 C TYR A 682 7.323 -1.058 6.181 1.00 0.00 C ATOM 518 O TYR A 682 7.278 -2.099 6.833 1.00 0.00 O ATOM 519 CB TYR A 682 5.096 -0.162 5.464 1.00 0.00 C ATOM 520 CG TYR A 682 4.206 0.285 4.326 1.00 0.00 C ATOM 521 CD1 TYR A 682 4.491 1.440 3.608 1.00 0.00 C ATOM 522 CD2 TYR A 682 3.082 -0.448 3.968 1.00 0.00 C ATOM 523 CE1 TYR A 682 3.681 1.852 2.565 1.00 0.00 C ATOM 524 CE2 TYR A 682 2.267 -0.043 2.927 1.00 0.00 C ATOM 525 CZ TYR A 682 2.571 1.107 2.230 1.00 0.00 C ATOM 526 OH TYR A 682 1.763 1.513 1.192 1.00 0.00 O ATOM 0 H TYR A 682 6.130 -2.922 4.958 1.00 0.00 H new ATOM 0 HA TYR A 682 6.882 -0.193 4.276 1.00 0.00 H new ATOM 0 HB2 TYR A 682 4.541 -0.851 6.100 1.00 0.00 H new ATOM 0 HB3 TYR A 682 5.351 0.703 6.077 1.00 0.00 H new ATOM 0 HD1 TYR A 682 5.360 2.026 3.869 1.00 0.00 H new ATOM 0 HD2 TYR A 682 2.840 -1.349 4.512 1.00 0.00 H new ATOM 0 HE1 TYR A 682 3.917 2.752 2.017 1.00 0.00 H new ATOM 0 HE2 TYR A 682 1.397 -0.625 2.661 1.00 0.00 H new ATOM 0 HH TYR A 682 1.025 0.878 1.084 1.00 0.00 H new ATOM 536 N CYS A 683 8.174 -0.077 6.451 1.00 0.00 N ATOM 537 CA CYS A 683 9.119 -0.178 7.555 1.00 0.00 C ATOM 538 C CYS A 683 8.552 0.436 8.834 1.00 0.00 C ATOM 539 O CYS A 683 9.045 0.161 9.928 1.00 0.00 O ATOM 540 CB CYS A 683 10.449 0.489 7.188 1.00 0.00 C ATOM 541 SG CYS A 683 10.379 2.291 7.075 1.00 0.00 S ATOM 0 H CYS A 683 8.229 0.794 5.923 1.00 0.00 H new ATOM 0 HA CYS A 683 9.297 -1.237 7.742 1.00 0.00 H new ATOM 0 HB2 CYS A 683 11.196 0.213 7.932 1.00 0.00 H new ATOM 0 HB3 CYS A 683 10.789 0.091 6.232 1.00 0.00 H new ATOM 0 HG CYS A 683 9.152 2.665 6.863 1.00 0.00 H new ATOM 546 N GLY A 684 7.521 1.272 8.701 1.00 0.00 N ATOM 547 CA GLY A 684 6.933 1.898 9.873 1.00 0.00 C ATOM 548 C GLY A 684 5.455 2.202 9.712 1.00 0.00 C ATOM 549 O GLY A 684 4.974 2.430 8.602 1.00 0.00 O ATOM 0 H GLY A 684 7.088 1.524 7.812 1.00 0.00 H new ATOM 0 HA2 GLY A 684 7.071 1.244 10.734 1.00 0.00 H new ATOM 0 HA3 GLY A 684 7.466 2.824 10.088 1.00 0.00 H new ATOM 553 N SER A 685 4.734 2.194 10.831 1.00 0.00 N ATOM 554 CA SER A 685 3.296 2.458 10.835 1.00 0.00 C ATOM 555 C SER A 685 2.952 3.755 10.103 1.00 0.00 C ATOM 556 O SER A 685 1.822 3.932 9.645 1.00 0.00 O ATOM 557 CB SER A 685 2.777 2.522 12.272 1.00 0.00 C ATOM 558 OG SER A 685 3.571 3.387 13.066 1.00 0.00 O ATOM 0 H SER A 685 5.126 2.006 11.754 1.00 0.00 H new ATOM 0 HA SER A 685 2.812 1.638 10.306 1.00 0.00 H new ATOM 0 HB2 SER A 685 1.744 2.869 12.273 1.00 0.00 H new ATOM 0 HB3 SER A 685 2.778 1.522 12.707 1.00 0.00 H new ATOM 0 HG SER A 685 3.216 3.411 13.979 1.00 0.00 H new ATOM 564 N PHE A 686 3.917 4.661 9.992 1.00 0.00 N ATOM 565 CA PHE A 686 3.683 5.929 9.306 1.00 0.00 C ATOM 566 C PHE A 686 3.802 5.751 7.795 1.00 0.00 C ATOM 567 O PHE A 686 3.092 6.399 7.027 1.00 0.00 O ATOM 568 CB PHE A 686 4.654 7.009 9.799 1.00 0.00 C ATOM 569 CG PHE A 686 6.105 6.632 9.697 1.00 0.00 C ATOM 570 CD1 PHE A 686 6.720 5.905 10.705 1.00 0.00 C ATOM 571 CD2 PHE A 686 6.857 7.015 8.598 1.00 0.00 C ATOM 572 CE1 PHE A 686 8.057 5.566 10.616 1.00 0.00 C ATOM 573 CE2 PHE A 686 8.195 6.679 8.505 1.00 0.00 C ATOM 574 CZ PHE A 686 8.795 5.954 9.515 1.00 0.00 C ATOM 0 H PHE A 686 4.860 4.545 10.363 1.00 0.00 H new ATOM 0 HA PHE A 686 2.669 6.256 9.538 1.00 0.00 H new ATOM 0 HB2 PHE A 686 4.487 7.920 9.225 1.00 0.00 H new ATOM 0 HB3 PHE A 686 4.423 7.240 10.839 1.00 0.00 H new ATOM 0 HD1 PHE A 686 6.148 5.600 11.569 1.00 0.00 H new ATOM 0 HD2 PHE A 686 6.393 7.582 7.805 1.00 0.00 H new ATOM 0 HE1 PHE A 686 8.524 4.998 11.407 1.00 0.00 H new ATOM 0 HE2 PHE A 686 8.770 6.983 7.643 1.00 0.00 H new ATOM 0 HZ PHE A 686 9.840 5.691 9.444 1.00 0.00 H new ATOM 584 N CYS A 687 4.707 4.873 7.377 1.00 0.00 N ATOM 585 CA CYS A 687 4.924 4.615 5.957 1.00 0.00 C ATOM 586 C CYS A 687 3.686 4.003 5.311 1.00 0.00 C ATOM 587 O CYS A 687 3.291 4.393 4.212 1.00 0.00 O ATOM 588 CB CYS A 687 6.122 3.687 5.766 1.00 0.00 C ATOM 589 SG CYS A 687 7.572 4.162 6.730 1.00 0.00 S ATOM 0 H CYS A 687 5.302 4.328 8.000 1.00 0.00 H new ATOM 0 HA CYS A 687 5.126 5.569 5.471 1.00 0.00 H new ATOM 0 HB2 CYS A 687 5.831 2.673 6.040 1.00 0.00 H new ATOM 0 HB3 CYS A 687 6.390 3.668 4.710 1.00 0.00 H new ATOM 0 HG CYS A 687 7.340 5.288 7.336 1.00 0.00 H new ATOM 594 N GLN A 688 3.080 3.041 5.995 1.00 0.00 N ATOM 595 CA GLN A 688 1.889 2.378 5.478 1.00 0.00 C ATOM 596 C GLN A 688 0.751 3.377 5.296 1.00 0.00 C ATOM 597 O GLN A 688 0.041 3.344 4.291 1.00 0.00 O ATOM 598 CB GLN A 688 1.462 1.238 6.403 1.00 0.00 C ATOM 599 CG GLN A 688 1.412 1.621 7.872 1.00 0.00 C ATOM 600 CD GLN A 688 -0.003 1.812 8.371 1.00 0.00 C ATOM 601 OE1 GLN A 688 -0.893 0.906 7.982 1.00 0.00 O flip ATOM 602 NE2 GLN A 688 -0.294 2.758 9.102 1.00 0.00 N flip ATOM 0 H GLN A 688 3.392 2.703 6.906 1.00 0.00 H new ATOM 0 HA GLN A 688 2.131 1.955 4.503 1.00 0.00 H new ATOM 0 HB2 GLN A 688 0.478 0.884 6.096 1.00 0.00 H new ATOM 0 HB3 GLN A 688 2.153 0.404 6.279 1.00 0.00 H new ATOM 0 HG2 GLN A 688 1.901 0.847 8.463 1.00 0.00 H new ATOM 0 HG3 GLN A 688 1.975 2.542 8.024 1.00 0.00 H new ATOM 0 HE21 GLN A 688 0.423 3.430 9.376 1.00 0.00 H new ATOM 0 HE22 GLN A 688 -1.252 2.870 9.434 1.00 0.00 H new ATOM 611 N HIS A 689 0.584 4.266 6.268 1.00 0.00 N ATOM 612 CA HIS A 689 -0.467 5.276 6.210 1.00 0.00 C ATOM 613 C HIS A 689 -0.194 6.305 5.115 1.00 0.00 C ATOM 614 O HIS A 689 -1.117 6.779 4.453 1.00 0.00 O ATOM 615 CB HIS A 689 -0.606 5.976 7.561 1.00 0.00 C ATOM 616 CG HIS A 689 -1.713 5.421 8.397 1.00 0.00 C ATOM 617 ND1 HIS A 689 -2.385 4.251 8.300 1.00 0.00 N flip ATOM 618 CD2 HIS A 689 -2.253 6.085 9.477 1.00 0.00 C flip ATOM 619 CE1 HIS A 689 -3.313 4.230 9.313 1.00 0.00 C flip ATOM 620 NE2 HIS A 689 -3.211 5.347 10.010 1.00 0.00 N flip ATOM 0 H HIS A 689 1.163 4.308 7.107 1.00 0.00 H new ATOM 0 HA HIS A 689 -1.401 4.768 5.971 1.00 0.00 H new ATOM 0 HB2 HIS A 689 0.333 5.888 8.107 1.00 0.00 H new ATOM 0 HB3 HIS A 689 -0.781 7.039 7.396 1.00 0.00 H new ATOM 0 HD2 HIS A 689 -1.942 7.056 9.832 1.00 0.00 H new ATOM 0 HE1 HIS A 689 -4.012 3.430 9.508 1.00 0.00 H new ATOM 0 HE2 HIS A 689 -3.776 5.598 10.822 1.00 0.00 H new ATOM 629 N LYS A 690 1.075 6.653 4.935 1.00 0.00 N ATOM 630 CA LYS A 690 1.463 7.635 3.925 1.00 0.00 C ATOM 631 C LYS A 690 0.998 7.211 2.535 1.00 0.00 C ATOM 632 O LYS A 690 0.335 7.971 1.827 1.00 0.00 O ATOM 633 CB LYS A 690 2.984 7.815 3.927 1.00 0.00 C ATOM 634 CG LYS A 690 3.447 9.181 3.440 1.00 0.00 C ATOM 635 CD LYS A 690 2.830 9.545 2.096 1.00 0.00 C ATOM 636 CE LYS A 690 3.198 8.541 1.013 1.00 0.00 C ATOM 637 NZ LYS A 690 4.115 9.129 -0.002 1.00 0.00 N ATOM 0 H LYS A 690 1.853 6.271 5.473 1.00 0.00 H new ATOM 0 HA LYS A 690 0.982 8.581 4.173 1.00 0.00 H new ATOM 0 HB2 LYS A 690 3.357 7.656 4.939 1.00 0.00 H new ATOM 0 HB3 LYS A 690 3.431 7.046 3.298 1.00 0.00 H new ATOM 0 HG2 LYS A 690 3.182 9.938 4.178 1.00 0.00 H new ATOM 0 HG3 LYS A 690 4.534 9.186 3.354 1.00 0.00 H new ATOM 0 HD2 LYS A 690 1.745 9.591 2.195 1.00 0.00 H new ATOM 0 HD3 LYS A 690 3.166 10.539 1.799 1.00 0.00 H new ATOM 0 HE2 LYS A 690 3.672 7.672 1.470 1.00 0.00 H new ATOM 0 HE3 LYS A 690 2.291 8.188 0.522 1.00 0.00 H new ATOM 0 HZ1 LYS A 690 4.341 8.413 -0.722 1.00 0.00 H new ATOM 0 HZ2 LYS A 690 3.654 9.943 -0.456 1.00 0.00 H new ATOM 0 HZ3 LYS A 690 4.991 9.442 0.462 1.00 0.00 H new ATOM 651 N ASP A 691 1.343 5.987 2.156 1.00 0.00 N ATOM 652 CA ASP A 691 0.958 5.456 0.853 1.00 0.00 C ATOM 653 C ASP A 691 -0.442 4.845 0.901 1.00 0.00 C ATOM 654 O ASP A 691 -1.013 4.506 -0.136 1.00 0.00 O ATOM 655 CB ASP A 691 1.968 4.405 0.388 1.00 0.00 C ATOM 656 CG ASP A 691 3.099 5.008 -0.420 1.00 0.00 C ATOM 657 OD1 ASP A 691 3.764 5.935 0.089 1.00 0.00 O ATOM 658 OD2 ASP A 691 3.322 4.552 -1.562 1.00 0.00 O ATOM 0 H ASP A 691 1.888 5.344 2.731 1.00 0.00 H new ATOM 0 HA ASP A 691 0.949 6.283 0.143 1.00 0.00 H new ATOM 0 HB2 ASP A 691 2.380 3.891 1.257 1.00 0.00 H new ATOM 0 HB3 ASP A 691 1.456 3.654 -0.213 1.00 0.00 H new ATOM 663 N TRP A 692 -0.987 4.694 2.108 1.00 0.00 N ATOM 664 CA TRP A 692 -2.314 4.110 2.286 1.00 0.00 C ATOM 665 C TRP A 692 -3.329 4.684 1.300 1.00 0.00 C ATOM 666 O TRP A 692 -4.120 3.942 0.720 1.00 0.00 O ATOM 667 CB TRP A 692 -2.803 4.324 3.722 1.00 0.00 C ATOM 668 CG TRP A 692 -4.161 3.742 3.982 1.00 0.00 C ATOM 669 CD1 TRP A 692 -5.194 4.335 4.649 1.00 0.00 C ATOM 670 CD2 TRP A 692 -4.631 2.450 3.580 1.00 0.00 C ATOM 671 NE1 TRP A 692 -6.279 3.493 4.685 1.00 0.00 N ATOM 672 CE2 TRP A 692 -5.958 2.330 4.035 1.00 0.00 C ATOM 673 CE3 TRP A 692 -4.062 1.382 2.879 1.00 0.00 C ATOM 674 CZ2 TRP A 692 -6.722 1.187 3.811 1.00 0.00 C ATOM 675 CZ3 TRP A 692 -4.821 0.249 2.657 1.00 0.00 C ATOM 676 CH2 TRP A 692 -6.139 0.160 3.121 1.00 0.00 C ATOM 0 H TRP A 692 -0.529 4.969 2.977 1.00 0.00 H new ATOM 0 HA TRP A 692 -2.226 3.042 2.088 1.00 0.00 H new ATOM 0 HB2 TRP A 692 -2.087 3.878 4.412 1.00 0.00 H new ATOM 0 HB3 TRP A 692 -2.827 5.393 3.934 1.00 0.00 H new ATOM 0 HD1 TRP A 692 -5.163 5.323 5.085 1.00 0.00 H new ATOM 0 HE1 TRP A 692 -7.176 3.700 5.124 1.00 0.00 H new ATOM 0 HE3 TRP A 692 -3.046 1.442 2.517 1.00 0.00 H new ATOM 0 HZ2 TRP A 692 -7.738 1.114 4.169 1.00 0.00 H new ATOM 0 HZ3 TRP A 692 -4.391 -0.581 2.117 1.00 0.00 H new ATOM 0 HH2 TRP A 692 -6.707 -0.738 2.930 1.00 0.00 H new ATOM 687 N GLU A 693 -3.314 6.004 1.118 1.00 0.00 N ATOM 688 CA GLU A 693 -4.251 6.659 0.210 1.00 0.00 C ATOM 689 C GLU A 693 -4.218 6.023 -1.179 1.00 0.00 C ATOM 690 O GLU A 693 -5.260 5.822 -1.802 1.00 0.00 O ATOM 691 CB GLU A 693 -3.945 8.162 0.121 1.00 0.00 C ATOM 692 CG GLU A 693 -3.328 8.603 -1.199 1.00 0.00 C ATOM 693 CD GLU A 693 -2.945 10.070 -1.204 1.00 0.00 C ATOM 694 OE1 GLU A 693 -3.848 10.920 -1.055 1.00 0.00 O ATOM 695 OE2 GLU A 693 -1.742 10.370 -1.357 1.00 0.00 O ATOM 0 H GLU A 693 -2.666 6.637 1.586 1.00 0.00 H new ATOM 0 HA GLU A 693 -5.256 6.527 0.612 1.00 0.00 H new ATOM 0 HB2 GLU A 693 -4.869 8.718 0.280 1.00 0.00 H new ATOM 0 HB3 GLU A 693 -3.268 8.431 0.932 1.00 0.00 H new ATOM 0 HG2 GLU A 693 -2.443 8.000 -1.401 1.00 0.00 H new ATOM 0 HG3 GLU A 693 -4.034 8.413 -2.007 1.00 0.00 H new ATOM 702 N LYS A 694 -3.020 5.708 -1.657 1.00 0.00 N ATOM 703 CA LYS A 694 -2.861 5.096 -2.968 1.00 0.00 C ATOM 704 C LYS A 694 -2.975 3.576 -2.886 1.00 0.00 C ATOM 705 O LYS A 694 -3.670 2.950 -3.686 1.00 0.00 O ATOM 706 CB LYS A 694 -1.511 5.484 -3.573 1.00 0.00 C ATOM 707 CG LYS A 694 -1.432 6.939 -4.007 1.00 0.00 C ATOM 708 CD LYS A 694 0.007 7.376 -4.232 1.00 0.00 C ATOM 709 CE LYS A 694 0.812 7.339 -2.943 1.00 0.00 C ATOM 710 NZ LYS A 694 1.297 8.692 -2.552 1.00 0.00 N ATOM 0 H LYS A 694 -2.146 5.867 -1.156 1.00 0.00 H new ATOM 0 HA LYS A 694 -3.662 5.465 -3.609 1.00 0.00 H new ATOM 0 HB2 LYS A 694 -0.726 5.289 -2.843 1.00 0.00 H new ATOM 0 HB3 LYS A 694 -1.312 4.846 -4.434 1.00 0.00 H new ATOM 0 HG2 LYS A 694 -2.003 7.077 -4.925 1.00 0.00 H new ATOM 0 HG3 LYS A 694 -1.891 7.572 -3.247 1.00 0.00 H new ATOM 0 HD2 LYS A 694 0.474 6.726 -4.972 1.00 0.00 H new ATOM 0 HD3 LYS A 694 0.021 8.386 -4.641 1.00 0.00 H new ATOM 0 HE2 LYS A 694 0.197 6.929 -2.142 1.00 0.00 H new ATOM 0 HE3 LYS A 694 1.663 6.670 -3.066 1.00 0.00 H new ATOM 0 HZ1 LYS A 694 1.841 8.624 -1.668 1.00 0.00 H new ATOM 0 HZ2 LYS A 694 1.905 9.074 -3.305 1.00 0.00 H new ATOM 0 HZ3 LYS A 694 0.484 9.325 -2.410 1.00 0.00 H new ATOM 724 N HIS A 695 -2.265 2.988 -1.928 1.00 0.00 N ATOM 725 CA HIS A 695 -2.258 1.540 -1.752 1.00 0.00 C ATOM 726 C HIS A 695 -3.659 0.971 -1.530 1.00 0.00 C ATOM 727 O HIS A 695 -4.001 -0.073 -2.084 1.00 0.00 O ATOM 728 CB HIS A 695 -1.355 1.158 -0.580 1.00 0.00 C ATOM 729 CG HIS A 695 -1.307 -0.315 -0.333 1.00 0.00 C ATOM 730 ND1 HIS A 695 -1.015 -1.244 -1.305 1.00 0.00 N ATOM 731 CD2 HIS A 695 -1.540 -1.019 0.803 1.00 0.00 C ATOM 732 CE1 HIS A 695 -1.083 -2.458 -0.746 1.00 0.00 C ATOM 733 NE2 HIS A 695 -1.398 -2.376 0.534 1.00 0.00 N ATOM 0 H HIS A 695 -1.685 3.495 -1.259 1.00 0.00 H new ATOM 0 HA HIS A 695 -1.872 1.108 -2.675 1.00 0.00 H new ATOM 0 HB2 HIS A 695 -0.346 1.521 -0.773 1.00 0.00 H new ATOM 0 HB3 HIS A 695 -1.707 1.660 0.321 1.00 0.00 H new ATOM 0 HD2 HIS A 695 -1.795 -0.594 1.762 1.00 0.00 H new ATOM 0 HE1 HIS A 695 -0.904 -3.384 -1.273 1.00 0.00 H new ATOM 0 HE2 HIS A 695 -1.513 -3.149 1.190 1.00 0.00 H new ATOM 741 N HIS A 696 -4.460 1.637 -0.706 1.00 0.00 N ATOM 742 CA HIS A 696 -5.810 1.173 -0.401 1.00 0.00 C ATOM 743 C HIS A 696 -6.644 0.950 -1.660 1.00 0.00 C ATOM 744 O HIS A 696 -7.523 0.087 -1.673 1.00 0.00 O ATOM 745 CB HIS A 696 -6.525 2.103 0.588 1.00 0.00 C ATOM 746 CG HIS A 696 -6.992 3.406 0.022 1.00 0.00 C ATOM 747 ND1 HIS A 696 -6.709 4.673 0.397 1.00 0.00 N flip ATOM 748 CD2 HIS A 696 -7.889 3.510 -1.020 1.00 0.00 C flip ATOM 749 CE1 HIS A 696 -7.430 5.511 -0.411 1.00 0.00 C flip ATOM 750 NE2 HIS A 696 -8.133 4.787 -1.258 1.00 0.00 N flip ATOM 0 H HIS A 696 -4.197 2.503 -0.235 1.00 0.00 H new ATOM 0 HA HIS A 696 -5.701 0.203 0.084 1.00 0.00 H new ATOM 0 HB2 HIS A 696 -7.386 1.576 0.999 1.00 0.00 H new ATOM 0 HB3 HIS A 696 -5.851 2.308 1.419 1.00 0.00 H new ATOM 0 HD1 HIS A 696 -6.075 4.954 1.145 1.00 0.00 H new ATOM 0 HD2 HIS A 696 -8.323 2.680 -1.557 1.00 0.00 H new ATOM 0 HE1 HIS A 696 -7.423 6.590 -0.362 1.00 0.00 H new ATOM 759 N HIS A 697 -6.360 1.691 -2.729 1.00 0.00 N ATOM 760 CA HIS A 697 -7.090 1.511 -3.981 1.00 0.00 C ATOM 761 C HIS A 697 -6.896 0.091 -4.511 1.00 0.00 C ATOM 762 O HIS A 697 -7.721 -0.412 -5.275 1.00 0.00 O ATOM 763 CB HIS A 697 -6.604 2.497 -5.050 1.00 0.00 C ATOM 764 CG HIS A 697 -6.688 3.941 -4.666 1.00 0.00 C ATOM 765 ND1 HIS A 697 -5.760 4.924 -4.733 1.00 0.00 N flip ATOM 766 CD2 HIS A 697 -7.833 4.531 -4.175 1.00 0.00 C flip ATOM 767 CE1 HIS A 697 -6.355 6.078 -4.289 1.00 0.00 C flip ATOM 768 NE2 HIS A 697 -7.604 5.816 -3.960 1.00 0.00 N flip ATOM 0 H HIS A 697 -5.639 2.412 -2.754 1.00 0.00 H new ATOM 0 HA HIS A 697 -8.144 1.693 -3.772 1.00 0.00 H new ATOM 0 HB2 HIS A 697 -5.568 2.262 -5.295 1.00 0.00 H new ATOM 0 HB3 HIS A 697 -7.189 2.343 -5.957 1.00 0.00 H new ATOM 0 HD2 HIS A 697 -8.769 4.024 -3.994 1.00 0.00 H new ATOM 0 HE1 HIS A 697 -5.877 7.044 -4.220 1.00 0.00 H new ATOM 0 HE2 HIS A 697 -8.280 6.490 -3.600 1.00 0.00 H new ATOM 777 N ILE A 698 -5.788 -0.543 -4.127 1.00 0.00 N ATOM 778 CA ILE A 698 -5.475 -1.895 -4.594 1.00 0.00 C ATOM 779 C ILE A 698 -5.517 -2.914 -3.462 1.00 0.00 C ATOM 780 O ILE A 698 -5.384 -4.115 -3.698 1.00 0.00 O ATOM 781 CB ILE A 698 -4.080 -1.983 -5.269 1.00 0.00 C ATOM 782 CG1 ILE A 698 -3.370 -0.623 -5.288 1.00 0.00 C ATOM 783 CG2 ILE A 698 -4.208 -2.534 -6.680 1.00 0.00 C ATOM 784 CD1 ILE A 698 -2.114 -0.593 -4.449 1.00 0.00 C ATOM 0 H ILE A 698 -5.093 -0.144 -3.496 1.00 0.00 H new ATOM 0 HA ILE A 698 -6.246 -2.127 -5.329 1.00 0.00 H new ATOM 0 HB ILE A 698 -3.470 -2.664 -4.676 1.00 0.00 H new ATOM 0 HG12 ILE A 698 -3.117 -0.367 -6.317 1.00 0.00 H new ATOM 0 HG13 ILE A 698 -4.057 0.143 -4.929 1.00 0.00 H new ATOM 0 HG21 ILE A 698 -3.221 -2.590 -7.140 1.00 0.00 H new ATOM 0 HG22 ILE A 698 -4.648 -3.531 -6.643 1.00 0.00 H new ATOM 0 HG23 ILE A 698 -4.847 -1.877 -7.270 1.00 0.00 H new ATOM 0 HD11 ILE A 698 -1.662 0.397 -4.506 1.00 0.00 H new ATOM 0 HD12 ILE A 698 -2.364 -0.818 -3.412 1.00 0.00 H new ATOM 0 HD13 ILE A 698 -1.409 -1.336 -4.822 1.00 0.00 H new ATOM 796 N CYS A 699 -5.697 -2.443 -2.236 1.00 0.00 N ATOM 797 CA CYS A 699 -5.748 -3.330 -1.078 1.00 0.00 C ATOM 798 C CYS A 699 -7.020 -4.169 -1.088 1.00 0.00 C ATOM 799 O CYS A 699 -8.114 -3.654 -1.315 1.00 0.00 O ATOM 800 CB CYS A 699 -5.661 -2.523 0.217 1.00 0.00 C ATOM 801 SG CYS A 699 -4.921 -3.425 1.599 1.00 0.00 S ATOM 0 H CYS A 699 -5.810 -1.454 -2.016 1.00 0.00 H new ATOM 0 HA CYS A 699 -4.893 -4.004 -1.133 1.00 0.00 H new ATOM 0 HB2 CYS A 699 -5.078 -1.621 0.032 1.00 0.00 H new ATOM 0 HB3 CYS A 699 -6.663 -2.202 0.501 1.00 0.00 H new ATOM 0 HG CYS A 699 -3.924 -4.138 1.167 1.00 0.00 H new