USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=20 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= 1.16 USER MOD Set 1.2: A 677 CYS SG : rot -49:sc= 1.76 USER MOD Set 1.3: A 695 HIS : no HD1:sc= -6.62! C(o=-3.6!,f=-7!) USER MOD Set 1.4: A 699 CYS SG : rot 39:sc= 0.0727 USER MOD Set 2.1: A 696 HIS :FLIP no HE2:sc= -9.59! C(o=-16!,f=-13!) USER MOD Set 2.2: A 697 HIS :FLIP no HD1:sc= -3.45 X(o=-13!,f=-13) USER MOD Set 3.1: A 665 ASN : amide:sc= -3.57! C(o=-3.6!,f=-3.8!) USER MOD Set 3.2: A 690 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 4.1: A 688 GLN :FLIP amide:sc= -0.797 F(o=-4.8,f=-3.2) USER MOD Set 4.2: A 689 HIS :FLIP no HD1:sc= -2.41 F(o=-7,f=-3.2) USER MOD Set 5.1: A 663 CYS SG : rot -20:sc= -0.714 USER MOD Set 5.2: A 666 CYS SG : rot 85:sc= 0.737 USER MOD Set 5.3: A 683 CYS SG : rot -19:sc= 1.41 USER MOD Set 5.4: A 687 CYS SG : rot -6:sc= 1.75 USER MOD Single : A 662 SER OG : rot -12:sc= 0.626 USER MOD Single : A 669 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 671 SER OG : rot 180:sc= 0 USER MOD Single : A 673 THR OG1 : rot 180:sc= -1.22 USER MOD Single : A 675 SER OG : rot -57:sc= 1.16 USER MOD Single : A 678 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 679 THR OG1 : rot 64:sc= 0.0682 USER MOD Single : A 682 TYR OH : rot 180:sc= -0.306 USER MOD Single : A 685 SER OG : rot 180:sc= 0.00427 USER MOD Single : A 694 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B1104 ASN : amide:sc= -0.0939 X(o=-0.094,f=0) USER MOD Single : B1110 SER OG : rot 180:sc= 0.072 USER MOD Single : B1111 SER OG : rot 36:sc= 0.142 USER MOD ----------------------------------------------------------------- ATOM 45 N ASN B1104 -9.261 2.791 8.272 1.00 0.00 N ATOM 46 CA ASN B1104 -8.142 2.237 9.024 1.00 0.00 C ATOM 47 C ASN B1104 -7.613 0.967 8.358 1.00 0.00 C ATOM 48 O ASN B1104 -8.289 -0.062 8.348 1.00 0.00 O ATOM 49 CB ASN B1104 -8.570 1.932 10.460 1.00 0.00 C ATOM 50 CG ASN B1104 -9.270 3.106 11.117 1.00 0.00 C ATOM 51 OD1 ASN B1104 -10.330 2.952 11.721 1.00 0.00 O ATOM 52 ND2 ASN B1104 -8.676 4.288 11.000 1.00 0.00 N ATOM 0 HA ASN B1104 -7.343 2.978 9.038 1.00 0.00 H new ATOM 0 HB2 ASN B1104 -9.235 1.068 10.462 1.00 0.00 H new ATOM 0 HB3 ASN B1104 -7.693 1.660 11.048 1.00 0.00 H new ATOM 0 HD21 ASN B1104 -9.099 5.115 11.421 1.00 0.00 H new ATOM 0 HD22 ASN B1104 -7.797 4.369 10.489 1.00 0.00 H new ATOM 59 N PRO B1105 -6.394 1.019 7.791 1.00 0.00 N ATOM 60 CA PRO B1105 -5.787 -0.139 7.123 1.00 0.00 C ATOM 61 C PRO B1105 -5.452 -1.264 8.100 1.00 0.00 C ATOM 62 O PRO B1105 -5.131 -1.011 9.261 1.00 0.00 O ATOM 63 CB PRO B1105 -4.507 0.429 6.507 1.00 0.00 C ATOM 64 CG PRO B1105 -4.190 1.633 7.324 1.00 0.00 C ATOM 65 CD PRO B1105 -5.514 2.202 7.751 1.00 0.00 C ATOM 0 HA PRO B1105 -6.464 -0.585 6.394 1.00 0.00 H new ATOM 0 HB2 PRO B1105 -3.695 -0.298 6.543 1.00 0.00 H new ATOM 0 HB3 PRO B1105 -4.655 0.690 5.459 1.00 0.00 H new ATOM 0 HG2 PRO B1105 -3.581 1.369 8.189 1.00 0.00 H new ATOM 0 HG3 PRO B1105 -3.621 2.360 6.744 1.00 0.00 H new ATOM 0 HD2 PRO B1105 -5.448 2.688 8.725 1.00 0.00 H new ATOM 0 HD3 PRO B1105 -5.877 2.950 7.046 1.00 0.00 H new ATOM 73 N PRO B1106 -5.522 -2.526 7.641 1.00 0.00 N ATOM 74 CA PRO B1106 -5.222 -3.690 8.482 1.00 0.00 C ATOM 75 C PRO B1106 -3.844 -3.590 9.134 1.00 0.00 C ATOM 76 O PRO B1106 -3.056 -2.704 8.805 1.00 0.00 O ATOM 77 CB PRO B1106 -5.264 -4.864 7.499 1.00 0.00 C ATOM 78 CG PRO B1106 -6.135 -4.395 6.385 1.00 0.00 C ATOM 79 CD PRO B1106 -5.895 -2.918 6.269 1.00 0.00 C ATOM 0 HA PRO B1106 -5.925 -3.787 9.309 1.00 0.00 H new ATOM 0 HB2 PRO B1106 -4.266 -5.117 7.141 1.00 0.00 H new ATOM 0 HB3 PRO B1106 -5.670 -5.760 7.969 1.00 0.00 H new ATOM 0 HG2 PRO B1106 -5.887 -4.905 5.454 1.00 0.00 H new ATOM 0 HG3 PRO B1106 -7.184 -4.605 6.594 1.00 0.00 H new ATOM 0 HD2 PRO B1106 -5.101 -2.694 5.557 1.00 0.00 H new ATOM 0 HD3 PRO B1106 -6.786 -2.391 5.928 1.00 0.00 H new ATOM 87 N PRO B1107 -3.535 -4.500 10.075 1.00 0.00 N ATOM 88 CA PRO B1107 -2.246 -4.507 10.772 1.00 0.00 C ATOM 89 C PRO B1107 -1.096 -4.932 9.866 1.00 0.00 C ATOM 90 O PRO B1107 -1.309 -5.557 8.827 1.00 0.00 O ATOM 91 CB PRO B1107 -2.450 -5.529 11.890 1.00 0.00 C ATOM 92 CG PRO B1107 -3.511 -6.442 11.380 1.00 0.00 C ATOM 93 CD PRO B1107 -4.417 -5.592 10.530 1.00 0.00 C ATOM 0 HA PRO B1107 -1.973 -3.514 11.129 1.00 0.00 H new ATOM 0 HB2 PRO B1107 -1.529 -6.072 12.103 1.00 0.00 H new ATOM 0 HB3 PRO B1107 -2.756 -5.045 12.818 1.00 0.00 H new ATOM 0 HG2 PRO B1107 -3.079 -7.255 10.797 1.00 0.00 H new ATOM 0 HG3 PRO B1107 -4.062 -6.898 12.203 1.00 0.00 H new ATOM 0 HD2 PRO B1107 -4.825 -6.155 9.691 1.00 0.00 H new ATOM 0 HD3 PRO B1107 -5.264 -5.213 11.101 1.00 0.00 H new ATOM 101 N LEU B1108 0.124 -4.589 10.267 1.00 0.00 N ATOM 102 CA LEU B1108 1.310 -4.936 9.492 1.00 0.00 C ATOM 103 C LEU B1108 1.963 -6.203 10.035 1.00 0.00 C ATOM 104 O LEU B1108 1.944 -6.454 11.240 1.00 0.00 O ATOM 105 CB LEU B1108 2.316 -3.782 9.515 1.00 0.00 C ATOM 106 CG LEU B1108 2.078 -2.689 8.472 1.00 0.00 C ATOM 107 CD1 LEU B1108 3.066 -1.548 8.659 1.00 0.00 C ATOM 108 CD2 LEU B1108 2.183 -3.263 7.066 1.00 0.00 C ATOM 0 H LEU B1108 0.317 -4.071 11.124 1.00 0.00 H new ATOM 0 HA LEU B1108 1.000 -5.119 8.463 1.00 0.00 H new ATOM 0 HB2 LEU B1108 2.300 -3.327 10.505 1.00 0.00 H new ATOM 0 HB3 LEU B1108 3.316 -4.190 9.368 1.00 0.00 H new ATOM 0 HG LEU B1108 1.071 -2.296 8.609 1.00 0.00 H new ATOM 0 HD11 LEU B1108 2.881 -0.780 7.908 1.00 0.00 H new ATOM 0 HD12 LEU B1108 2.943 -1.120 9.654 1.00 0.00 H new ATOM 0 HD13 LEU B1108 4.083 -1.925 8.549 1.00 0.00 H new ATOM 0 HD21 LEU B1108 2.011 -2.472 6.336 1.00 0.00 H new ATOM 0 HD22 LEU B1108 3.178 -3.683 6.918 1.00 0.00 H new ATOM 0 HD23 LEU B1108 1.436 -4.046 6.936 1.00 0.00 H new ATOM 120 N ILE B1109 2.546 -6.995 9.141 1.00 0.00 N ATOM 121 CA ILE B1109 3.212 -8.234 9.537 1.00 0.00 C ATOM 122 C ILE B1109 4.711 -8.152 9.273 1.00 0.00 C ATOM 123 O ILE B1109 5.140 -7.915 8.143 1.00 0.00 O ATOM 124 CB ILE B1109 2.634 -9.463 8.800 1.00 0.00 C ATOM 125 CG1 ILE B1109 2.082 -9.073 7.429 1.00 0.00 C ATOM 126 CG2 ILE B1109 1.547 -10.117 9.637 1.00 0.00 C ATOM 127 CD1 ILE B1109 1.715 -10.260 6.565 1.00 0.00 C ATOM 0 H ILE B1109 2.572 -6.803 8.140 1.00 0.00 H new ATOM 0 HA ILE B1109 3.034 -8.357 10.605 1.00 0.00 H new ATOM 0 HB ILE B1109 3.443 -10.178 8.649 1.00 0.00 H new ATOM 0 HG12 ILE B1109 1.200 -8.447 7.566 1.00 0.00 H new ATOM 0 HG13 ILE B1109 2.823 -8.469 6.906 1.00 0.00 H new ATOM 0 HG21 ILE B1109 1.149 -10.981 9.105 1.00 0.00 H new ATOM 0 HG22 ILE B1109 1.966 -10.439 10.590 1.00 0.00 H new ATOM 0 HG23 ILE B1109 0.745 -9.401 9.816 1.00 0.00 H new ATOM 0 HD11 ILE B1109 1.331 -9.908 5.608 1.00 0.00 H new ATOM 0 HD12 ILE B1109 2.599 -10.875 6.397 1.00 0.00 H new ATOM 0 HD13 ILE B1109 0.951 -10.853 7.067 1.00 0.00 H new ATOM 139 N SER B1110 5.506 -8.351 10.319 1.00 0.00 N ATOM 140 CA SER B1110 6.958 -8.300 10.195 1.00 0.00 C ATOM 141 C SER B1110 7.514 -9.647 9.748 1.00 0.00 C ATOM 142 O SER B1110 7.222 -10.680 10.350 1.00 0.00 O ATOM 143 CB SER B1110 7.592 -7.890 11.525 1.00 0.00 C ATOM 144 OG SER B1110 6.782 -8.280 12.620 1.00 0.00 O ATOM 0 H SER B1110 5.170 -8.549 11.261 1.00 0.00 H new ATOM 0 HA SER B1110 7.206 -7.556 9.438 1.00 0.00 H new ATOM 0 HB2 SER B1110 8.577 -8.347 11.617 1.00 0.00 H new ATOM 0 HB3 SER B1110 7.738 -6.810 11.544 1.00 0.00 H new ATOM 0 HG SER B1110 7.211 -8.007 13.458 1.00 0.00 H new ATOM 150 N SER B1111 8.316 -9.629 8.689 1.00 0.00 N ATOM 151 CA SER B1111 8.915 -10.850 8.162 1.00 0.00 C ATOM 152 C SER B1111 10.436 -10.752 8.158 1.00 0.00 C ATOM 153 O SER B1111 11.009 -9.841 7.562 1.00 0.00 O ATOM 154 CB SER B1111 8.406 -11.121 6.744 1.00 0.00 C ATOM 155 OG SER B1111 8.699 -10.037 5.880 1.00 0.00 O ATOM 0 H SER B1111 8.566 -8.782 8.178 1.00 0.00 H new ATOM 0 HA SER B1111 8.624 -11.677 8.810 1.00 0.00 H new ATOM 0 HB2 SER B1111 8.864 -12.032 6.358 1.00 0.00 H new ATOM 0 HB3 SER B1111 7.330 -11.291 6.767 1.00 0.00 H new ATOM 0 HG SER B1111 9.568 -9.653 6.120 1.00 0.00 H new ATOM 243 N SER A 662 11.730 -3.539 0.155 1.00 0.00 N ATOM 244 CA SER A 662 11.747 -2.100 -0.076 1.00 0.00 C ATOM 245 C SER A 662 10.427 -1.464 0.346 1.00 0.00 C ATOM 246 O SER A 662 9.351 -1.969 0.026 1.00 0.00 O ATOM 247 CB SER A 662 12.026 -1.801 -1.550 1.00 0.00 C ATOM 248 OG SER A 662 11.632 -2.884 -2.374 1.00 0.00 O ATOM 0 HA SER A 662 12.544 -1.670 0.530 1.00 0.00 H new ATOM 0 HB2 SER A 662 11.491 -0.899 -1.849 1.00 0.00 H new ATOM 0 HB3 SER A 662 13.089 -1.602 -1.689 1.00 0.00 H new ATOM 0 HG SER A 662 11.443 -3.667 -1.816 1.00 0.00 H new ATOM 254 N CYS A 663 10.518 -0.353 1.071 1.00 0.00 N ATOM 255 CA CYS A 663 9.334 0.355 1.544 1.00 0.00 C ATOM 256 C CYS A 663 8.590 1.016 0.387 1.00 0.00 C ATOM 257 O CYS A 663 9.176 1.770 -0.390 1.00 0.00 O ATOM 258 CB CYS A 663 9.737 1.406 2.574 1.00 0.00 C ATOM 259 SG CYS A 663 8.382 1.990 3.615 1.00 0.00 S ATOM 0 H CYS A 663 11.402 0.077 1.344 1.00 0.00 H new ATOM 0 HA CYS A 663 8.664 -0.369 2.008 1.00 0.00 H new ATOM 0 HB2 CYS A 663 10.516 0.991 3.213 1.00 0.00 H new ATOM 0 HB3 CYS A 663 10.172 2.259 2.053 1.00 0.00 H new ATOM 0 HG CYS A 663 7.247 1.733 3.035 1.00 0.00 H new ATOM 264 N TRP A 664 7.299 0.725 0.279 1.00 0.00 N ATOM 265 CA TRP A 664 6.473 1.287 -0.785 1.00 0.00 C ATOM 266 C TRP A 664 6.381 2.811 -0.682 1.00 0.00 C ATOM 267 O TRP A 664 6.108 3.494 -1.669 1.00 0.00 O ATOM 268 CB TRP A 664 5.066 0.683 -0.741 1.00 0.00 C ATOM 269 CG TRP A 664 5.008 -0.735 -1.224 1.00 0.00 C ATOM 270 CD1 TRP A 664 5.984 -1.682 -1.104 1.00 0.00 C ATOM 271 CD2 TRP A 664 3.916 -1.367 -1.904 1.00 0.00 C ATOM 272 NE1 TRP A 664 5.566 -2.864 -1.666 1.00 0.00 N ATOM 273 CE2 TRP A 664 4.301 -2.697 -2.165 1.00 0.00 C ATOM 274 CE3 TRP A 664 2.650 -0.941 -2.318 1.00 0.00 C ATOM 275 CZ2 TRP A 664 3.466 -3.600 -2.820 1.00 0.00 C ATOM 276 CZ3 TRP A 664 1.823 -1.840 -2.967 1.00 0.00 C ATOM 277 CH2 TRP A 664 2.234 -3.154 -3.211 1.00 0.00 C ATOM 0 H TRP A 664 6.800 0.103 0.915 1.00 0.00 H new ATOM 0 HA TRP A 664 6.948 1.038 -1.734 1.00 0.00 H new ATOM 0 HB2 TRP A 664 4.693 0.725 0.282 1.00 0.00 H new ATOM 0 HB3 TRP A 664 4.398 1.293 -1.349 1.00 0.00 H new ATOM 0 HD1 TRP A 664 6.944 -1.525 -0.636 1.00 0.00 H new ATOM 0 HE1 TRP A 664 6.109 -3.726 -1.705 1.00 0.00 H new ATOM 0 HE3 TRP A 664 2.324 0.072 -2.134 1.00 0.00 H new ATOM 0 HZ2 TRP A 664 3.780 -4.615 -3.012 1.00 0.00 H new ATOM 0 HZ3 TRP A 664 0.843 -1.522 -3.291 1.00 0.00 H new ATOM 0 HH2 TRP A 664 1.564 -3.831 -3.719 1.00 0.00 H new ATOM 288 N ASN A 665 6.601 3.335 0.523 1.00 0.00 N ATOM 289 CA ASN A 665 6.532 4.777 0.761 1.00 0.00 C ATOM 290 C ASN A 665 7.924 5.409 0.786 1.00 0.00 C ATOM 291 O ASN A 665 8.244 6.262 -0.042 1.00 0.00 O ATOM 292 CB ASN A 665 5.811 5.052 2.088 1.00 0.00 C ATOM 293 CG ASN A 665 6.099 6.438 2.640 1.00 0.00 C ATOM 294 OD1 ASN A 665 5.861 7.446 1.975 1.00 0.00 O ATOM 295 ND2 ASN A 665 6.622 6.492 3.858 1.00 0.00 N ATOM 0 H ASN A 665 6.829 2.783 1.350 1.00 0.00 H new ATOM 0 HA ASN A 665 5.974 5.227 -0.060 1.00 0.00 H new ATOM 0 HB2 ASN A 665 4.737 4.940 1.942 1.00 0.00 H new ATOM 0 HB3 ASN A 665 6.112 4.304 2.821 1.00 0.00 H new ATOM 0 HD21 ASN A 665 6.843 7.395 4.279 1.00 0.00 H new ATOM 0 HD22 ASN A 665 6.803 5.631 4.374 1.00 0.00 H new ATOM 302 N CYS A 666 8.741 4.995 1.750 1.00 0.00 N ATOM 303 CA CYS A 666 10.092 5.532 1.895 1.00 0.00 C ATOM 304 C CYS A 666 10.893 5.390 0.604 1.00 0.00 C ATOM 305 O CYS A 666 11.336 6.386 0.031 1.00 0.00 O ATOM 306 CB CYS A 666 10.823 4.837 3.046 1.00 0.00 C ATOM 307 SG CYS A 666 10.235 5.314 4.687 1.00 0.00 S ATOM 0 H CYS A 666 8.492 4.289 2.443 1.00 0.00 H new ATOM 0 HA CYS A 666 10.002 6.595 2.119 1.00 0.00 H new ATOM 0 HB2 CYS A 666 10.715 3.758 2.932 1.00 0.00 H new ATOM 0 HB3 CYS A 666 11.887 5.060 2.974 1.00 0.00 H new ATOM 0 HG CYS A 666 9.199 4.595 5.003 1.00 0.00 H new ATOM 312 N GLY A 667 11.083 4.155 0.148 1.00 0.00 N ATOM 313 CA GLY A 667 11.836 3.929 -1.071 1.00 0.00 C ATOM 314 C GLY A 667 13.256 3.470 -0.798 1.00 0.00 C ATOM 315 O GLY A 667 14.143 3.645 -1.631 1.00 0.00 O ATOM 0 H GLY A 667 10.730 3.311 0.599 1.00 0.00 H new ATOM 0 HA2 GLY A 667 11.325 3.180 -1.677 1.00 0.00 H new ATOM 0 HA3 GLY A 667 11.861 4.849 -1.655 1.00 0.00 H new ATOM 319 N ARG A 668 13.468 2.880 0.375 1.00 0.00 N ATOM 320 CA ARG A 668 14.789 2.395 0.757 1.00 0.00 C ATOM 321 C ARG A 668 14.728 0.931 1.178 1.00 0.00 C ATOM 322 O ARG A 668 15.302 0.062 0.522 1.00 0.00 O ATOM 323 CB ARG A 668 15.358 3.243 1.896 1.00 0.00 C ATOM 324 CG ARG A 668 16.855 3.485 1.786 1.00 0.00 C ATOM 325 CD ARG A 668 17.415 4.125 3.048 1.00 0.00 C ATOM 326 NE ARG A 668 18.076 5.397 2.768 1.00 0.00 N ATOM 327 CZ ARG A 668 17.429 6.550 2.610 1.00 0.00 C ATOM 328 NH1 ARG A 668 16.105 6.597 2.703 1.00 0.00 N ATOM 329 NH2 ARG A 668 18.107 7.661 2.358 1.00 0.00 N ATOM 0 H ARG A 668 12.743 2.727 1.076 1.00 0.00 H new ATOM 0 HA ARG A 668 15.445 2.479 -0.110 1.00 0.00 H new ATOM 0 HB2 ARG A 668 14.844 4.204 1.914 1.00 0.00 H new ATOM 0 HB3 ARG A 668 15.147 2.750 2.845 1.00 0.00 H new ATOM 0 HG2 ARG A 668 17.364 2.539 1.601 1.00 0.00 H new ATOM 0 HG3 ARG A 668 17.058 4.129 0.930 1.00 0.00 H new ATOM 0 HD2 ARG A 668 16.608 4.285 3.762 1.00 0.00 H new ATOM 0 HD3 ARG A 668 18.124 3.443 3.517 1.00 0.00 H new ATOM 0 HE ARG A 668 19.093 5.402 2.689 1.00 0.00 H new ATOM 0 HH11 ARG A 668 15.577 5.746 2.897 1.00 0.00 H new ATOM 0 HH12 ARG A 668 15.616 7.484 2.581 1.00 0.00 H new ATOM 0 HH21 ARG A 668 19.124 7.632 2.285 1.00 0.00 H new ATOM 0 HH22 ARG A 668 17.612 8.544 2.237 1.00 0.00 H new ATOM 343 N LYS A 669 14.026 0.664 2.275 1.00 0.00 N ATOM 344 CA LYS A 669 13.891 -0.698 2.780 1.00 0.00 C ATOM 345 C LYS A 669 12.658 -0.833 3.673 1.00 0.00 C ATOM 346 O LYS A 669 12.232 0.128 4.312 1.00 0.00 O ATOM 347 CB LYS A 669 15.151 -1.108 3.548 1.00 0.00 C ATOM 348 CG LYS A 669 15.241 -0.521 4.949 1.00 0.00 C ATOM 349 CD LYS A 669 14.539 -1.407 5.967 1.00 0.00 C ATOM 350 CE LYS A 669 13.745 -0.585 6.969 1.00 0.00 C ATOM 351 NZ LYS A 669 14.558 -0.225 8.163 1.00 0.00 N ATOM 0 H LYS A 669 13.543 1.371 2.830 1.00 0.00 H new ATOM 0 HA LYS A 669 13.766 -1.364 1.927 1.00 0.00 H new ATOM 0 HB2 LYS A 669 15.184 -2.195 3.618 1.00 0.00 H new ATOM 0 HB3 LYS A 669 16.028 -0.799 2.979 1.00 0.00 H new ATOM 0 HG2 LYS A 669 16.288 -0.401 5.229 1.00 0.00 H new ATOM 0 HG3 LYS A 669 14.793 0.473 4.959 1.00 0.00 H new ATOM 0 HD2 LYS A 669 13.871 -2.097 5.451 1.00 0.00 H new ATOM 0 HD3 LYS A 669 15.277 -2.012 6.494 1.00 0.00 H new ATOM 0 HE2 LYS A 669 13.385 0.324 6.488 1.00 0.00 H new ATOM 0 HE3 LYS A 669 12.867 -1.148 7.285 1.00 0.00 H new ATOM 0 HZ1 LYS A 669 13.979 0.335 8.821 1.00 0.00 H new ATOM 0 HZ2 LYS A 669 14.881 -1.092 8.638 1.00 0.00 H new ATOM 0 HZ3 LYS A 669 15.383 0.334 7.866 1.00 0.00 H new ATOM 365 N ALA A 670 12.097 -2.036 3.711 1.00 0.00 N ATOM 366 CA ALA A 670 10.917 -2.309 4.525 1.00 0.00 C ATOM 367 C ALA A 670 10.990 -3.695 5.156 1.00 0.00 C ATOM 368 O ALA A 670 11.489 -4.639 4.544 1.00 0.00 O ATOM 369 CB ALA A 670 9.656 -2.176 3.684 1.00 0.00 C ATOM 0 H ALA A 670 12.441 -2.840 3.186 1.00 0.00 H new ATOM 0 HA ALA A 670 10.885 -1.575 5.330 1.00 0.00 H new ATOM 0 HB1 ALA A 670 8.783 -2.382 4.303 1.00 0.00 H new ATOM 0 HB2 ALA A 670 9.589 -1.163 3.287 1.00 0.00 H new ATOM 0 HB3 ALA A 670 9.692 -2.887 2.859 1.00 0.00 H new ATOM 375 N SER A 671 10.498 -3.811 6.389 1.00 0.00 N ATOM 376 CA SER A 671 10.518 -5.082 7.107 1.00 0.00 C ATOM 377 C SER A 671 9.109 -5.539 7.489 1.00 0.00 C ATOM 378 O SER A 671 8.929 -6.640 8.009 1.00 0.00 O ATOM 379 CB SER A 671 11.382 -4.963 8.364 1.00 0.00 C ATOM 380 OG SER A 671 11.302 -3.662 8.917 1.00 0.00 O ATOM 0 H SER A 671 10.081 -3.040 6.910 1.00 0.00 H new ATOM 0 HA SER A 671 10.944 -5.831 6.439 1.00 0.00 H new ATOM 0 HB2 SER A 671 11.057 -5.696 9.103 1.00 0.00 H new ATOM 0 HB3 SER A 671 12.419 -5.194 8.120 1.00 0.00 H new ATOM 0 HG SER A 671 11.862 -3.613 9.720 1.00 0.00 H new ATOM 386 N GLU A 672 8.111 -4.697 7.228 1.00 0.00 N ATOM 387 CA GLU A 672 6.729 -5.039 7.548 1.00 0.00 C ATOM 388 C GLU A 672 5.936 -5.290 6.271 1.00 0.00 C ATOM 389 O GLU A 672 6.313 -4.833 5.193 1.00 0.00 O ATOM 390 CB GLU A 672 6.063 -3.927 8.367 1.00 0.00 C ATOM 391 CG GLU A 672 7.009 -3.204 9.317 1.00 0.00 C ATOM 392 CD GLU A 672 7.253 -3.979 10.597 1.00 0.00 C ATOM 393 OE1 GLU A 672 6.281 -4.540 11.146 1.00 0.00 O ATOM 394 OE2 GLU A 672 8.415 -4.025 11.051 1.00 0.00 O ATOM 0 H GLU A 672 8.233 -3.780 6.799 1.00 0.00 H new ATOM 0 HA GLU A 672 6.738 -5.950 8.147 1.00 0.00 H new ATOM 0 HB2 GLU A 672 5.625 -3.199 7.684 1.00 0.00 H new ATOM 0 HB3 GLU A 672 5.244 -4.356 8.944 1.00 0.00 H new ATOM 0 HG2 GLU A 672 7.961 -3.031 8.814 1.00 0.00 H new ATOM 0 HG3 GLU A 672 6.595 -2.226 9.562 1.00 0.00 H new ATOM 401 N THR A 673 4.846 -6.039 6.397 1.00 0.00 N ATOM 402 CA THR A 673 4.015 -6.376 5.249 1.00 0.00 C ATOM 403 C THR A 673 2.531 -6.187 5.555 1.00 0.00 C ATOM 404 O THR A 673 2.060 -6.521 6.640 1.00 0.00 O ATOM 405 CB THR A 673 4.286 -7.820 4.812 1.00 0.00 C ATOM 406 OG1 THR A 673 5.626 -7.966 4.380 1.00 0.00 O ATOM 407 CG2 THR A 673 3.389 -8.290 3.685 1.00 0.00 C ATOM 0 H THR A 673 4.518 -6.424 7.283 1.00 0.00 H new ATOM 0 HA THR A 673 4.275 -5.698 4.436 1.00 0.00 H new ATOM 0 HB THR A 673 4.081 -8.429 5.692 1.00 0.00 H new ATOM 0 HG1 THR A 673 5.782 -8.894 4.106 1.00 0.00 H new ATOM 0 HG21 THR A 673 3.637 -9.320 3.428 1.00 0.00 H new ATOM 0 HG22 THR A 673 2.348 -8.236 4.002 1.00 0.00 H new ATOM 0 HG23 THR A 673 3.536 -7.653 2.813 1.00 0.00 H new ATOM 415 N CYS A 674 1.799 -5.653 4.586 1.00 0.00 N ATOM 416 CA CYS A 674 0.367 -5.431 4.744 1.00 0.00 C ATOM 417 C CYS A 674 -0.363 -6.768 4.851 1.00 0.00 C ATOM 418 O CYS A 674 -0.548 -7.465 3.856 1.00 0.00 O ATOM 419 CB CYS A 674 -0.168 -4.624 3.558 1.00 0.00 C ATOM 420 SG CYS A 674 -1.957 -4.364 3.573 1.00 0.00 S ATOM 0 H CYS A 674 2.173 -5.365 3.682 1.00 0.00 H new ATOM 0 HA CYS A 674 0.192 -4.867 5.660 1.00 0.00 H new ATOM 0 HB2 CYS A 674 0.327 -3.653 3.543 1.00 0.00 H new ATOM 0 HB3 CYS A 674 0.104 -5.135 2.635 1.00 0.00 H new ATOM 0 HG CYS A 674 -2.223 -3.153 3.183 1.00 0.00 H new ATOM 425 N SER A 675 -0.761 -7.123 6.070 1.00 0.00 N ATOM 426 CA SER A 675 -1.457 -8.384 6.319 1.00 0.00 C ATOM 427 C SER A 675 -2.826 -8.432 5.637 1.00 0.00 C ATOM 428 O SER A 675 -3.462 -9.485 5.589 1.00 0.00 O ATOM 429 CB SER A 675 -1.621 -8.607 7.823 1.00 0.00 C ATOM 430 OG SER A 675 -2.541 -7.683 8.378 1.00 0.00 O ATOM 0 H SER A 675 -0.613 -6.554 6.903 1.00 0.00 H new ATOM 0 HA SER A 675 -0.847 -9.180 5.892 1.00 0.00 H new ATOM 0 HB2 SER A 675 -1.966 -9.624 8.007 1.00 0.00 H new ATOM 0 HB3 SER A 675 -0.655 -8.504 8.317 1.00 0.00 H new ATOM 0 HG SER A 675 -2.242 -6.769 8.188 1.00 0.00 H new ATOM 436 N GLY A 676 -3.278 -7.298 5.112 1.00 0.00 N ATOM 437 CA GLY A 676 -4.568 -7.257 4.447 1.00 0.00 C ATOM 438 C GLY A 676 -4.513 -7.824 3.042 1.00 0.00 C ATOM 439 O GLY A 676 -5.396 -8.580 2.637 1.00 0.00 O ATOM 0 H GLY A 676 -2.777 -6.410 5.135 1.00 0.00 H new ATOM 0 HA2 GLY A 676 -5.294 -7.819 5.034 1.00 0.00 H new ATOM 0 HA3 GLY A 676 -4.920 -6.226 4.406 1.00 0.00 H new ATOM 443 N CYS A 677 -3.476 -7.460 2.296 1.00 0.00 N ATOM 444 CA CYS A 677 -3.314 -7.942 0.928 1.00 0.00 C ATOM 445 C CYS A 677 -2.084 -8.842 0.796 1.00 0.00 C ATOM 446 O CYS A 677 -1.922 -9.542 -0.203 1.00 0.00 O ATOM 447 CB CYS A 677 -3.202 -6.764 -0.037 1.00 0.00 C ATOM 448 SG CYS A 677 -1.872 -5.612 0.365 1.00 0.00 S ATOM 0 H CYS A 677 -2.736 -6.834 2.614 1.00 0.00 H new ATOM 0 HA CYS A 677 -4.195 -8.532 0.676 1.00 0.00 H new ATOM 0 HB2 CYS A 677 -3.045 -7.147 -1.045 1.00 0.00 H new ATOM 0 HB3 CYS A 677 -4.148 -6.223 -0.045 1.00 0.00 H new ATOM 0 HG CYS A 677 -1.943 -5.289 1.622 1.00 0.00 H new ATOM 453 N ASN A 678 -1.217 -8.816 1.808 1.00 0.00 N ATOM 454 CA ASN A 678 -0.003 -9.625 1.800 1.00 0.00 C ATOM 455 C ASN A 678 0.889 -9.266 0.613 1.00 0.00 C ATOM 456 O ASN A 678 1.693 -10.081 0.163 1.00 0.00 O ATOM 457 CB ASN A 678 -0.358 -11.113 1.755 1.00 0.00 C ATOM 458 CG ASN A 678 -0.324 -11.757 3.127 1.00 0.00 C ATOM 459 OD1 ASN A 678 -1.360 -11.938 3.766 1.00 0.00 O ATOM 460 ND2 ASN A 678 0.872 -12.105 3.588 1.00 0.00 N ATOM 0 H ASN A 678 -1.335 -8.242 2.643 1.00 0.00 H new ATOM 0 HA ASN A 678 0.547 -9.416 2.717 1.00 0.00 H new ATOM 0 HB2 ASN A 678 -1.352 -11.234 1.325 1.00 0.00 H new ATOM 0 HB3 ASN A 678 0.340 -11.630 1.096 1.00 0.00 H new ATOM 0 HD21 ASN A 678 0.958 -12.541 4.506 1.00 0.00 H new ATOM 0 HD22 ASN A 678 1.705 -11.936 3.024 1.00 0.00 H new ATOM 467 N THR A 679 0.728 -8.049 0.100 1.00 0.00 N ATOM 468 CA THR A 679 1.512 -7.599 -1.046 1.00 0.00 C ATOM 469 C THR A 679 2.310 -6.337 -0.732 1.00 0.00 C ATOM 470 O THR A 679 3.440 -6.173 -1.191 1.00 0.00 O ATOM 471 CB THR A 679 0.589 -7.344 -2.241 1.00 0.00 C ATOM 472 OG1 THR A 679 -0.052 -8.541 -2.643 1.00 0.00 O ATOM 473 CG2 THR A 679 1.305 -6.780 -3.451 1.00 0.00 C ATOM 0 H THR A 679 0.066 -7.361 0.457 1.00 0.00 H new ATOM 0 HA THR A 679 2.223 -8.389 -1.289 1.00 0.00 H new ATOM 0 HB THR A 679 -0.131 -6.604 -1.891 1.00 0.00 H new ATOM 0 HG1 THR A 679 -0.637 -8.857 -1.923 1.00 0.00 H new ATOM 0 HG21 THR A 679 0.589 -6.625 -4.258 1.00 0.00 H new ATOM 0 HG22 THR A 679 1.768 -5.829 -3.189 1.00 0.00 H new ATOM 0 HG23 THR A 679 2.074 -7.480 -3.778 1.00 0.00 H new ATOM 481 N ALA A 680 1.707 -5.446 0.043 1.00 0.00 N ATOM 482 CA ALA A 680 2.351 -4.190 0.412 1.00 0.00 C ATOM 483 C ALA A 680 3.431 -4.398 1.467 1.00 0.00 C ATOM 484 O ALA A 680 3.390 -5.360 2.235 1.00 0.00 O ATOM 485 CB ALA A 680 1.312 -3.197 0.912 1.00 0.00 C ATOM 0 H ALA A 680 0.771 -5.569 0.430 1.00 0.00 H new ATOM 0 HA ALA A 680 2.834 -3.790 -0.480 1.00 0.00 H new ATOM 0 HB1 ALA A 680 1.803 -2.263 1.185 1.00 0.00 H new ATOM 0 HB2 ALA A 680 0.582 -3.007 0.125 1.00 0.00 H new ATOM 0 HB3 ALA A 680 0.805 -3.609 1.785 1.00 0.00 H new ATOM 491 N ARG A 681 4.391 -3.480 1.499 1.00 0.00 N ATOM 492 CA ARG A 681 5.484 -3.544 2.461 1.00 0.00 C ATOM 493 C ARG A 681 5.782 -2.159 3.025 1.00 0.00 C ATOM 494 O ARG A 681 5.735 -1.163 2.302 1.00 0.00 O ATOM 495 CB ARG A 681 6.738 -4.116 1.799 1.00 0.00 C ATOM 496 CG ARG A 681 6.625 -5.590 1.450 1.00 0.00 C ATOM 497 CD ARG A 681 7.204 -6.467 2.547 1.00 0.00 C ATOM 498 NE ARG A 681 8.661 -6.375 2.610 1.00 0.00 N ATOM 499 CZ ARG A 681 9.442 -7.306 3.155 1.00 0.00 C ATOM 500 NH1 ARG A 681 8.912 -8.400 3.687 1.00 0.00 N ATOM 501 NH2 ARG A 681 10.757 -7.142 3.167 1.00 0.00 N ATOM 0 H ARG A 681 4.434 -2.680 0.867 1.00 0.00 H new ATOM 0 HA ARG A 681 5.183 -4.198 3.279 1.00 0.00 H new ATOM 0 HB2 ARG A 681 6.948 -3.552 0.891 1.00 0.00 H new ATOM 0 HB3 ARG A 681 7.588 -3.974 2.467 1.00 0.00 H new ATOM 0 HG2 ARG A 681 5.578 -5.848 1.291 1.00 0.00 H new ATOM 0 HG3 ARG A 681 7.147 -5.784 0.513 1.00 0.00 H new ATOM 0 HD2 ARG A 681 6.780 -6.173 3.507 1.00 0.00 H new ATOM 0 HD3 ARG A 681 6.913 -7.503 2.374 1.00 0.00 H new ATOM 0 HE ARG A 681 9.107 -5.548 2.213 1.00 0.00 H new ATOM 0 HH11 ARG A 681 7.901 -8.532 3.680 1.00 0.00 H new ATOM 0 HH12 ARG A 681 9.516 -9.109 4.103 1.00 0.00 H new ATOM 0 HH21 ARG A 681 11.170 -6.303 2.759 1.00 0.00 H new ATOM 0 HH22 ARG A 681 11.356 -7.854 3.584 1.00 0.00 H new ATOM 515 N TYR A 682 6.093 -2.101 4.315 1.00 0.00 N ATOM 516 CA TYR A 682 6.402 -0.834 4.969 1.00 0.00 C ATOM 517 C TYR A 682 7.336 -1.054 6.154 1.00 0.00 C ATOM 518 O TYR A 682 7.294 -2.098 6.801 1.00 0.00 O ATOM 519 CB TYR A 682 5.115 -0.148 5.428 1.00 0.00 C ATOM 520 CG TYR A 682 4.233 0.305 4.285 1.00 0.00 C ATOM 521 CD1 TYR A 682 4.530 1.457 3.568 1.00 0.00 C ATOM 522 CD2 TYR A 682 3.107 -0.423 3.922 1.00 0.00 C ATOM 523 CE1 TYR A 682 3.728 1.871 2.521 1.00 0.00 C ATOM 524 CE2 TYR A 682 2.301 -0.015 2.875 1.00 0.00 C ATOM 525 CZ TYR A 682 2.616 1.132 2.178 1.00 0.00 C ATOM 526 OH TYR A 682 1.816 1.540 1.136 1.00 0.00 O ATOM 0 H TYR A 682 6.138 -2.915 4.928 1.00 0.00 H new ATOM 0 HA TYR A 682 6.906 -0.189 4.250 1.00 0.00 H new ATOM 0 HB2 TYR A 682 4.552 -0.834 6.061 1.00 0.00 H new ATOM 0 HB3 TYR A 682 5.372 0.715 6.043 1.00 0.00 H new ATOM 0 HD1 TYR A 682 5.401 2.038 3.833 1.00 0.00 H new ATOM 0 HD2 TYR A 682 2.857 -1.322 4.466 1.00 0.00 H new ATOM 0 HE1 TYR A 682 3.972 2.770 1.974 1.00 0.00 H new ATOM 0 HE2 TYR A 682 1.429 -0.592 2.605 1.00 0.00 H new ATOM 0 HH TYR A 682 1.076 0.908 1.025 1.00 0.00 H new ATOM 536 N CYS A 683 8.183 -0.070 6.432 1.00 0.00 N ATOM 537 CA CYS A 683 9.123 -0.173 7.539 1.00 0.00 C ATOM 538 C CYS A 683 8.553 0.448 8.814 1.00 0.00 C ATOM 539 O CYS A 683 9.032 0.163 9.913 1.00 0.00 O ATOM 540 CB CYS A 683 10.456 0.491 7.176 1.00 0.00 C ATOM 541 SG CYS A 683 10.387 2.293 7.054 1.00 0.00 S ATOM 0 H CYS A 683 8.238 0.804 5.908 1.00 0.00 H new ATOM 0 HA CYS A 683 9.296 -1.232 7.729 1.00 0.00 H new ATOM 0 HB2 CYS A 683 11.199 0.218 7.925 1.00 0.00 H new ATOM 0 HB3 CYS A 683 10.801 0.088 6.224 1.00 0.00 H new ATOM 0 HG CYS A 683 9.153 2.670 6.892 1.00 0.00 H new ATOM 546 N GLY A 684 7.537 1.298 8.670 1.00 0.00 N ATOM 547 CA GLY A 684 6.945 1.933 9.836 1.00 0.00 C ATOM 548 C GLY A 684 5.468 2.240 9.663 1.00 0.00 C ATOM 549 O GLY A 684 4.999 2.474 8.550 1.00 0.00 O ATOM 0 H GLY A 684 7.117 1.556 7.777 1.00 0.00 H new ATOM 0 HA2 GLY A 684 7.076 1.283 10.701 1.00 0.00 H new ATOM 0 HA3 GLY A 684 7.480 2.859 10.049 1.00 0.00 H new ATOM 553 N SER A 685 4.738 2.230 10.776 1.00 0.00 N ATOM 554 CA SER A 685 3.300 2.498 10.767 1.00 0.00 C ATOM 555 C SER A 685 2.966 3.790 10.021 1.00 0.00 C ATOM 556 O SER A 685 1.848 3.959 9.535 1.00 0.00 O ATOM 557 CB SER A 685 2.771 2.575 12.199 1.00 0.00 C ATOM 558 OG SER A 685 3.658 3.301 13.034 1.00 0.00 O ATOM 0 H SER A 685 5.121 2.038 11.702 1.00 0.00 H new ATOM 0 HA SER A 685 2.816 1.675 10.241 1.00 0.00 H new ATOM 0 HB2 SER A 685 1.791 3.052 12.203 1.00 0.00 H new ATOM 0 HB3 SER A 685 2.637 1.568 12.595 1.00 0.00 H new ATOM 0 HG SER A 685 3.295 3.337 13.944 1.00 0.00 H new ATOM 564 N PHE A 686 3.931 4.700 9.930 1.00 0.00 N ATOM 565 CA PHE A 686 3.710 5.964 9.234 1.00 0.00 C ATOM 566 C PHE A 686 3.823 5.771 7.725 1.00 0.00 C ATOM 567 O PHE A 686 3.108 6.408 6.952 1.00 0.00 O ATOM 568 CB PHE A 686 4.700 7.030 9.715 1.00 0.00 C ATOM 569 CG PHE A 686 6.137 6.720 9.403 1.00 0.00 C ATOM 570 CD1 PHE A 686 6.869 5.868 10.214 1.00 0.00 C ATOM 571 CD2 PHE A 686 6.759 7.292 8.304 1.00 0.00 C ATOM 572 CE1 PHE A 686 8.193 5.588 9.933 1.00 0.00 C ATOM 573 CE2 PHE A 686 8.083 7.016 8.019 1.00 0.00 C ATOM 574 CZ PHE A 686 8.801 6.164 8.834 1.00 0.00 C ATOM 0 H PHE A 686 4.865 4.588 10.325 1.00 0.00 H new ATOM 0 HA PHE A 686 2.701 6.307 9.464 1.00 0.00 H new ATOM 0 HB2 PHE A 686 4.439 7.985 9.259 1.00 0.00 H new ATOM 0 HB3 PHE A 686 4.592 7.151 10.793 1.00 0.00 H new ATOM 0 HD1 PHE A 686 6.400 5.417 11.076 1.00 0.00 H new ATOM 0 HD2 PHE A 686 6.203 7.961 7.664 1.00 0.00 H new ATOM 0 HE1 PHE A 686 8.752 4.920 10.572 1.00 0.00 H new ATOM 0 HE2 PHE A 686 8.556 7.467 7.159 1.00 0.00 H new ATOM 0 HZ PHE A 686 9.836 5.948 8.613 1.00 0.00 H new ATOM 584 N CYS A 687 4.730 4.893 7.315 1.00 0.00 N ATOM 585 CA CYS A 687 4.945 4.618 5.899 1.00 0.00 C ATOM 586 C CYS A 687 3.708 3.994 5.264 1.00 0.00 C ATOM 587 O CYS A 687 3.288 4.391 4.176 1.00 0.00 O ATOM 588 CB CYS A 687 6.147 3.693 5.718 1.00 0.00 C ATOM 589 SG CYS A 687 7.597 4.190 6.672 1.00 0.00 S ATOM 0 H CYS A 687 5.329 4.358 7.944 1.00 0.00 H new ATOM 0 HA CYS A 687 5.143 5.566 5.399 1.00 0.00 H new ATOM 0 HB2 CYS A 687 5.862 2.681 6.007 1.00 0.00 H new ATOM 0 HB3 CYS A 687 6.412 3.660 4.661 1.00 0.00 H new ATOM 0 HG CYS A 687 7.368 5.333 7.246 1.00 0.00 H new ATOM 594 N GLN A 688 3.127 3.014 5.947 1.00 0.00 N ATOM 595 CA GLN A 688 1.939 2.340 5.442 1.00 0.00 C ATOM 596 C GLN A 688 0.782 3.323 5.292 1.00 0.00 C ATOM 597 O GLN A 688 0.059 3.296 4.297 1.00 0.00 O ATOM 598 CB GLN A 688 1.545 1.183 6.359 1.00 0.00 C ATOM 599 CG GLN A 688 1.512 1.551 7.834 1.00 0.00 C ATOM 600 CD GLN A 688 0.101 1.694 8.363 1.00 0.00 C ATOM 601 OE1 GLN A 688 -0.775 0.781 7.962 1.00 0.00 O flip ATOM 602 NE2 GLN A 688 -0.196 2.611 9.128 1.00 0.00 N flip ATOM 0 H GLN A 688 3.459 2.670 6.848 1.00 0.00 H new ATOM 0 HA GLN A 688 2.172 1.934 4.458 1.00 0.00 H new ATOM 0 HB2 GLN A 688 0.562 0.817 6.064 1.00 0.00 H new ATOM 0 HB3 GLN A 688 2.248 0.362 6.215 1.00 0.00 H new ATOM 0 HG2 GLN A 688 2.036 0.787 8.408 1.00 0.00 H new ATOM 0 HG3 GLN A 688 2.050 2.487 7.984 1.00 0.00 H new ATOM 0 HE21 GLN A 688 0.511 3.290 9.409 1.00 0.00 H new ATOM 0 HE22 GLN A 688 -1.150 2.692 9.481 1.00 0.00 H new ATOM 611 N HIS A 689 0.617 4.195 6.281 1.00 0.00 N ATOM 612 CA HIS A 689 -0.448 5.190 6.253 1.00 0.00 C ATOM 613 C HIS A 689 -0.198 6.239 5.173 1.00 0.00 C ATOM 614 O HIS A 689 -1.133 6.715 4.528 1.00 0.00 O ATOM 615 CB HIS A 689 -0.580 5.866 7.618 1.00 0.00 C ATOM 616 CG HIS A 689 -1.657 5.269 8.466 1.00 0.00 C ATOM 617 ND1 HIS A 689 -2.312 4.091 8.355 1.00 0.00 N flip ATOM 618 CD2 HIS A 689 -2.180 5.895 9.577 1.00 0.00 C flip ATOM 619 CE1 HIS A 689 -3.212 4.027 9.391 1.00 0.00 C flip ATOM 620 NE2 HIS A 689 -3.111 5.127 10.114 1.00 0.00 N flip ATOM 0 H HIS A 689 1.207 4.233 7.112 1.00 0.00 H new ATOM 0 HA HIS A 689 -1.379 4.675 6.017 1.00 0.00 H new ATOM 0 HB2 HIS A 689 0.371 5.795 8.146 1.00 0.00 H new ATOM 0 HB3 HIS A 689 -0.786 6.927 7.473 1.00 0.00 H new ATOM 0 HD2 HIS A 689 -1.876 6.862 9.950 1.00 0.00 H new ATOM 0 HE1 HIS A 689 -3.892 3.210 9.583 1.00 0.00 H new ATOM 0 HE2 HIS A 689 -3.659 5.347 10.946 1.00 0.00 H new ATOM 629 N LYS A 690 1.067 6.601 4.985 1.00 0.00 N ATOM 630 CA LYS A 690 1.437 7.602 3.987 1.00 0.00 C ATOM 631 C LYS A 690 0.963 7.196 2.594 1.00 0.00 C ATOM 632 O LYS A 690 0.288 7.961 1.906 1.00 0.00 O ATOM 633 CB LYS A 690 2.957 7.791 3.979 1.00 0.00 C ATOM 634 CG LYS A 690 3.411 9.155 3.478 1.00 0.00 C ATOM 635 CD LYS A 690 2.828 9.483 2.111 1.00 0.00 C ATOM 636 CE LYS A 690 3.200 8.436 1.068 1.00 0.00 C ATOM 637 NZ LYS A 690 4.019 9.015 -0.032 1.00 0.00 N ATOM 0 H LYS A 690 1.853 6.217 5.509 1.00 0.00 H new ATOM 0 HA LYS A 690 0.951 8.541 4.253 1.00 0.00 H new ATOM 0 HB2 LYS A 690 3.336 7.643 4.990 1.00 0.00 H new ATOM 0 HB3 LYS A 690 3.405 7.019 3.354 1.00 0.00 H new ATOM 0 HG2 LYS A 690 3.112 9.922 4.193 1.00 0.00 H new ATOM 0 HG3 LYS A 690 4.499 9.177 3.423 1.00 0.00 H new ATOM 0 HD2 LYS A 690 1.743 9.551 2.186 1.00 0.00 H new ATOM 0 HD3 LYS A 690 3.187 10.460 1.788 1.00 0.00 H new ATOM 0 HE2 LYS A 690 3.754 7.628 1.546 1.00 0.00 H new ATOM 0 HE3 LYS A 690 2.292 7.998 0.653 1.00 0.00 H new ATOM 0 HZ1 LYS A 690 4.251 8.271 -0.721 1.00 0.00 H new ATOM 0 HZ2 LYS A 690 3.481 9.769 -0.505 1.00 0.00 H new ATOM 0 HZ3 LYS A 690 4.897 9.410 0.360 1.00 0.00 H new ATOM 651 N ASP A 691 1.315 5.982 2.193 1.00 0.00 N ATOM 652 CA ASP A 691 0.920 5.468 0.886 1.00 0.00 C ATOM 653 C ASP A 691 -0.476 4.849 0.937 1.00 0.00 C ATOM 654 O ASP A 691 -1.051 4.514 -0.099 1.00 0.00 O ATOM 655 CB ASP A 691 1.932 4.431 0.395 1.00 0.00 C ATOM 656 CG ASP A 691 3.054 5.052 -0.412 1.00 0.00 C ATOM 657 OD1 ASP A 691 3.780 5.907 0.138 1.00 0.00 O ATOM 658 OD2 ASP A 691 3.208 4.684 -1.596 1.00 0.00 O ATOM 0 H ASP A 691 1.872 5.335 2.751 1.00 0.00 H new ATOM 0 HA ASP A 691 0.899 6.306 0.189 1.00 0.00 H new ATOM 0 HB2 ASP A 691 2.353 3.905 1.252 1.00 0.00 H new ATOM 0 HB3 ASP A 691 1.419 3.687 -0.215 1.00 0.00 H new ATOM 663 N TRP A 692 -1.012 4.687 2.145 1.00 0.00 N ATOM 664 CA TRP A 692 -2.334 4.095 2.331 1.00 0.00 C ATOM 665 C TRP A 692 -3.359 4.675 1.358 1.00 0.00 C ATOM 666 O TRP A 692 -4.154 3.936 0.778 1.00 0.00 O ATOM 667 CB TRP A 692 -2.808 4.295 3.773 1.00 0.00 C ATOM 668 CG TRP A 692 -4.160 3.708 4.047 1.00 0.00 C ATOM 669 CD1 TRP A 692 -5.180 4.291 4.743 1.00 0.00 C ATOM 670 CD2 TRP A 692 -4.640 2.423 3.632 1.00 0.00 C ATOM 671 NE1 TRP A 692 -6.264 3.448 4.786 1.00 0.00 N ATOM 672 CE2 TRP A 692 -5.958 2.296 4.111 1.00 0.00 C ATOM 673 CE3 TRP A 692 -4.085 1.366 2.902 1.00 0.00 C ATOM 674 CZ2 TRP A 692 -6.727 1.157 3.884 1.00 0.00 C ATOM 675 CZ3 TRP A 692 -4.850 0.237 2.677 1.00 0.00 C ATOM 676 CH2 TRP A 692 -6.158 0.142 3.165 1.00 0.00 C ATOM 0 H TRP A 692 -0.549 4.959 3.012 1.00 0.00 H new ATOM 0 HA TRP A 692 -2.246 3.028 2.124 1.00 0.00 H new ATOM 0 HB2 TRP A 692 -2.082 3.846 4.451 1.00 0.00 H new ATOM 0 HB3 TRP A 692 -2.833 5.362 3.994 1.00 0.00 H new ATOM 0 HD1 TRP A 692 -5.140 5.272 5.194 1.00 0.00 H new ATOM 0 HE1 TRP A 692 -7.152 3.648 5.246 1.00 0.00 H new ATOM 0 HE3 TRP A 692 -3.077 1.431 2.521 1.00 0.00 H new ATOM 0 HZ2 TRP A 692 -7.736 1.078 4.262 1.00 0.00 H new ATOM 0 HZ3 TRP A 692 -4.431 -0.585 2.115 1.00 0.00 H new ATOM 0 HH2 TRP A 692 -6.731 -0.752 2.970 1.00 0.00 H new ATOM 687 N GLU A 693 -3.351 5.997 1.187 1.00 0.00 N ATOM 688 CA GLU A 693 -4.296 6.658 0.292 1.00 0.00 C ATOM 689 C GLU A 693 -4.271 6.034 -1.102 1.00 0.00 C ATOM 690 O GLU A 693 -5.317 5.834 -1.721 1.00 0.00 O ATOM 691 CB GLU A 693 -3.997 8.162 0.215 1.00 0.00 C ATOM 692 CG GLU A 693 -3.388 8.618 -1.103 1.00 0.00 C ATOM 693 CD GLU A 693 -2.983 10.080 -1.086 1.00 0.00 C ATOM 694 OE1 GLU A 693 -3.715 10.891 -0.481 1.00 0.00 O ATOM 695 OE2 GLU A 693 -1.935 10.412 -1.678 1.00 0.00 O ATOM 0 H GLU A 693 -2.702 6.629 1.656 1.00 0.00 H new ATOM 0 HA GLU A 693 -5.297 6.520 0.700 1.00 0.00 H new ATOM 0 HB2 GLU A 693 -4.923 8.713 0.383 1.00 0.00 H new ATOM 0 HB3 GLU A 693 -3.318 8.426 1.025 1.00 0.00 H new ATOM 0 HG2 GLU A 693 -2.514 8.006 -1.326 1.00 0.00 H new ATOM 0 HG3 GLU A 693 -4.106 8.453 -1.907 1.00 0.00 H new ATOM 702 N LYS A 694 -3.074 5.729 -1.591 1.00 0.00 N ATOM 703 CA LYS A 694 -2.921 5.129 -2.909 1.00 0.00 C ATOM 704 C LYS A 694 -3.027 3.609 -2.841 1.00 0.00 C ATOM 705 O LYS A 694 -3.726 2.987 -3.641 1.00 0.00 O ATOM 706 CB LYS A 694 -1.575 5.526 -3.519 1.00 0.00 C ATOM 707 CG LYS A 694 -1.510 6.981 -3.957 1.00 0.00 C ATOM 708 CD LYS A 694 -0.112 7.362 -4.413 1.00 0.00 C ATOM 709 CE LYS A 694 0.896 7.239 -3.283 1.00 0.00 C ATOM 710 NZ LYS A 694 2.229 7.784 -3.664 1.00 0.00 N ATOM 0 H LYS A 694 -2.197 5.888 -1.094 1.00 0.00 H new ATOM 0 HA LYS A 694 -3.728 5.501 -3.540 1.00 0.00 H new ATOM 0 HB2 LYS A 694 -0.786 5.339 -2.790 1.00 0.00 H new ATOM 0 HB3 LYS A 694 -1.373 4.887 -4.379 1.00 0.00 H new ATOM 0 HG2 LYS A 694 -2.218 7.150 -4.769 1.00 0.00 H new ATOM 0 HG3 LYS A 694 -1.813 7.625 -3.131 1.00 0.00 H new ATOM 0 HD2 LYS A 694 0.189 6.721 -5.241 1.00 0.00 H new ATOM 0 HD3 LYS A 694 -0.117 8.386 -4.788 1.00 0.00 H new ATOM 0 HE2 LYS A 694 0.524 7.769 -2.406 1.00 0.00 H new ATOM 0 HE3 LYS A 694 0.999 6.191 -3.002 1.00 0.00 H new ATOM 0 HZ1 LYS A 694 2.887 7.681 -2.866 1.00 0.00 H new ATOM 0 HZ2 LYS A 694 2.596 7.262 -4.485 1.00 0.00 H new ATOM 0 HZ3 LYS A 694 2.136 8.791 -3.908 1.00 0.00 H new ATOM 724 N HIS A 695 -2.308 3.016 -1.894 1.00 0.00 N ATOM 725 CA HIS A 695 -2.294 1.565 -1.732 1.00 0.00 C ATOM 726 C HIS A 695 -3.692 0.991 -1.506 1.00 0.00 C ATOM 727 O HIS A 695 -4.036 -0.050 -2.067 1.00 0.00 O ATOM 728 CB HIS A 695 -1.382 1.176 -0.569 1.00 0.00 C ATOM 729 CG HIS A 695 -1.332 -0.299 -0.330 1.00 0.00 C ATOM 730 ND1 HIS A 695 -1.054 -1.224 -1.311 1.00 0.00 N ATOM 731 CD2 HIS A 695 -1.552 -1.009 0.804 1.00 0.00 C ATOM 732 CE1 HIS A 695 -1.115 -2.439 -0.758 1.00 0.00 C ATOM 733 NE2 HIS A 695 -1.414 -2.365 0.526 1.00 0.00 N ATOM 0 H HIS A 695 -1.725 3.519 -1.225 1.00 0.00 H new ATOM 0 HA HIS A 695 -1.912 1.142 -2.661 1.00 0.00 H new ATOM 0 HB2 HIS A 695 -0.374 1.540 -0.768 1.00 0.00 H new ATOM 0 HB3 HIS A 695 -1.727 1.673 0.337 1.00 0.00 H new ATOM 0 HD2 HIS A 695 -1.795 -0.589 1.769 1.00 0.00 H new ATOM 0 HE1 HIS A 695 -0.942 -3.362 -1.292 1.00 0.00 H new ATOM 0 HE2 HIS A 695 -1.522 -3.141 1.179 1.00 0.00 H new ATOM 741 N HIS A 696 -4.491 1.650 -0.674 1.00 0.00 N ATOM 742 CA HIS A 696 -5.838 1.181 -0.366 1.00 0.00 C ATOM 743 C HIS A 696 -6.677 0.968 -1.622 1.00 0.00 C ATOM 744 O HIS A 696 -7.556 0.106 -1.639 1.00 0.00 O ATOM 745 CB HIS A 696 -6.548 2.101 0.635 1.00 0.00 C ATOM 746 CG HIS A 696 -7.027 3.406 0.083 1.00 0.00 C ATOM 747 ND1 HIS A 696 -6.749 4.670 0.469 1.00 0.00 N flip ATOM 748 CD2 HIS A 696 -7.929 3.514 -0.953 1.00 0.00 C flip ATOM 749 CE1 HIS A 696 -7.478 5.513 -0.329 1.00 0.00 C flip ATOM 750 NE2 HIS A 696 -8.181 4.792 -1.178 1.00 0.00 N flip ATOM 0 H HIS A 696 -4.228 2.514 -0.199 1.00 0.00 H new ATOM 0 HA HIS A 696 -5.726 0.207 0.110 1.00 0.00 H new ATOM 0 HB2 HIS A 696 -7.402 1.567 1.050 1.00 0.00 H new ATOM 0 HB3 HIS A 696 -5.867 2.304 1.461 1.00 0.00 H new ATOM 0 HD1 HIS A 696 -6.113 4.947 1.217 1.00 0.00 H new ATOM 0 HD2 HIS A 696 -8.361 2.686 -1.495 1.00 0.00 H new ATOM 0 HE1 HIS A 696 -7.476 6.591 -0.271 1.00 0.00 H new ATOM 759 N HIS A 697 -6.400 1.720 -2.686 1.00 0.00 N ATOM 760 CA HIS A 697 -7.136 1.550 -3.936 1.00 0.00 C ATOM 761 C HIS A 697 -6.936 0.138 -4.486 1.00 0.00 C ATOM 762 O HIS A 697 -7.763 -0.361 -5.250 1.00 0.00 O ATOM 763 CB HIS A 697 -6.660 2.550 -4.997 1.00 0.00 C ATOM 764 CG HIS A 697 -6.750 3.991 -4.599 1.00 0.00 C ATOM 765 ND1 HIS A 697 -5.828 4.979 -4.667 1.00 0.00 N flip ATOM 766 CD2 HIS A 697 -7.894 4.570 -4.093 1.00 0.00 C flip ATOM 767 CE1 HIS A 697 -6.426 6.127 -4.209 1.00 0.00 C flip ATOM 768 NE2 HIS A 697 -7.671 5.854 -3.871 1.00 0.00 N flip ATOM 0 H HIS A 697 -5.681 2.443 -2.708 1.00 0.00 H new ATOM 0 HA HIS A 697 -8.190 1.723 -3.718 1.00 0.00 H new ATOM 0 HB2 HIS A 697 -5.624 2.323 -5.249 1.00 0.00 H new ATOM 0 HB3 HIS A 697 -7.248 2.402 -5.903 1.00 0.00 H new ATOM 0 HD2 HIS A 697 -8.825 4.056 -3.907 1.00 0.00 H new ATOM 0 HE1 HIS A 697 -5.954 7.096 -4.137 1.00 0.00 H new ATOM 0 HE2 HIS A 697 -8.348 6.521 -3.501 1.00 0.00 H new ATOM 777 N ILE A 698 -5.822 -0.493 -4.114 1.00 0.00 N ATOM 778 CA ILE A 698 -5.503 -1.837 -4.599 1.00 0.00 C ATOM 779 C ILE A 698 -5.534 -2.870 -3.479 1.00 0.00 C ATOM 780 O ILE A 698 -5.392 -4.067 -3.728 1.00 0.00 O ATOM 781 CB ILE A 698 -4.111 -1.909 -5.281 1.00 0.00 C ATOM 782 CG1 ILE A 698 -3.411 -0.544 -5.291 1.00 0.00 C ATOM 783 CG2 ILE A 698 -4.241 -2.448 -6.697 1.00 0.00 C ATOM 784 CD1 ILE A 698 -2.149 -0.516 -4.460 1.00 0.00 C ATOM 0 H ILE A 698 -5.127 -0.097 -3.481 1.00 0.00 H new ATOM 0 HA ILE A 698 -6.275 -2.064 -5.334 1.00 0.00 H new ATOM 0 HB ILE A 698 -3.494 -2.591 -4.697 1.00 0.00 H new ATOM 0 HG12 ILE A 698 -3.167 -0.275 -6.319 1.00 0.00 H new ATOM 0 HG13 ILE A 698 -4.101 0.213 -4.918 1.00 0.00 H new ATOM 0 HG21 ILE A 698 -3.256 -2.492 -7.161 1.00 0.00 H new ATOM 0 HG22 ILE A 698 -4.673 -3.448 -6.667 1.00 0.00 H new ATOM 0 HG23 ILE A 698 -4.887 -1.791 -7.279 1.00 0.00 H new ATOM 0 HD11 ILE A 698 -1.703 0.477 -4.509 1.00 0.00 H new ATOM 0 HD12 ILE A 698 -2.390 -0.754 -3.424 1.00 0.00 H new ATOM 0 HD13 ILE A 698 -1.443 -1.251 -4.846 1.00 0.00 H new ATOM 796 N CYS A 699 -5.712 -2.413 -2.247 1.00 0.00 N ATOM 797 CA CYS A 699 -5.751 -3.311 -1.099 1.00 0.00 C ATOM 798 C CYS A 699 -7.009 -4.171 -1.119 1.00 0.00 C ATOM 799 O CYS A 699 -8.112 -3.671 -1.342 1.00 0.00 O ATOM 800 CB CYS A 699 -5.679 -2.517 0.206 1.00 0.00 C ATOM 801 SG CYS A 699 -4.946 -3.429 1.584 1.00 0.00 S ATOM 0 H CYS A 699 -5.832 -1.427 -2.016 1.00 0.00 H new ATOM 0 HA CYS A 699 -4.884 -3.969 -1.160 1.00 0.00 H new ATOM 0 HB2 CYS A 699 -5.100 -1.610 0.035 1.00 0.00 H new ATOM 0 HB3 CYS A 699 -6.685 -2.205 0.485 1.00 0.00 H new ATOM 0 HG CYS A 699 -3.944 -4.136 1.152 1.00 0.00 H new