USER MOD reduce.3.24.130724 H: found=0, std=0, add=354, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 357 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 646 THR OG1 : rot -49:sc= 0.24 USER MOD Set 1.2: A 650 GLN : amide:sc= 0 X(o=0.24,f=0.1) USER MOD Single : A 631 SER OG : rot 180:sc= 0 USER MOD Single : A 633 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 634 THR OG1 : rot 180:sc= -0.593 USER MOD Single : A 638 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 641 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 643 ASN : amide:sc= -0.494 X(o=-0.49,f=-0.15) USER MOD Single : A 659 THR OG1 : rot 180:sc= -0.0236 USER MOD Single : A 673 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 630 7.952 -16.512 7.040 1.00 0.00 N ATOM 2 CA GLY A 630 7.738 -15.585 5.895 1.00 0.00 C ATOM 3 C GLY A 630 9.038 -15.037 5.340 1.00 0.00 C ATOM 4 O GLY A 630 9.904 -14.593 6.094 1.00 0.00 O ATOM 0 HA2 GLY A 630 7.201 -16.108 5.104 1.00 0.00 H new ATOM 0 HA3 GLY A 630 7.106 -14.757 6.216 1.00 0.00 H new ATOM 10 N SER A 631 9.175 -15.070 4.019 1.00 0.00 N ATOM 11 CA SER A 631 10.378 -14.574 3.363 1.00 0.00 C ATOM 12 C SER A 631 10.353 -13.053 3.258 1.00 0.00 C ATOM 13 O SER A 631 11.370 -12.392 3.469 1.00 0.00 O ATOM 14 CB SER A 631 10.519 -15.193 1.972 1.00 0.00 C ATOM 15 OG SER A 631 11.334 -16.352 2.009 1.00 0.00 O ATOM 0 H SER A 631 8.467 -15.435 3.382 1.00 0.00 H new ATOM 0 HA SER A 631 11.237 -14.863 3.968 1.00 0.00 H new ATOM 0 HB2 SER A 631 9.534 -15.450 1.583 1.00 0.00 H new ATOM 0 HB3 SER A 631 10.951 -14.463 1.288 1.00 0.00 H new ATOM 0 HG SER A 631 11.407 -16.730 1.108 1.00 0.00 H new ATOM 21 N ASP A 632 9.187 -12.500 2.934 1.00 0.00 N ATOM 22 CA ASP A 632 9.042 -11.055 2.809 1.00 0.00 C ATOM 23 C ASP A 632 7.712 -10.577 3.388 1.00 0.00 C ATOM 24 O ASP A 632 7.607 -10.301 4.583 1.00 0.00 O ATOM 25 CB ASP A 632 9.187 -10.624 1.348 1.00 0.00 C ATOM 26 CG ASP A 632 9.108 -9.119 1.176 1.00 0.00 C ATOM 27 OD1 ASP A 632 8.099 -8.524 1.607 1.00 0.00 O ATOM 28 OD2 ASP A 632 10.057 -8.536 0.609 1.00 0.00 O ATOM 0 H ASP A 632 8.333 -13.029 2.754 1.00 0.00 H new ATOM 0 HA ASP A 632 9.839 -10.587 3.387 1.00 0.00 H new ATOM 0 HB2 ASP A 632 10.141 -10.981 0.960 1.00 0.00 H new ATOM 0 HB3 ASP A 632 8.404 -11.096 0.754 1.00 0.00 H new ATOM 33 N LYS A 633 6.705 -10.479 2.535 1.00 0.00 N ATOM 34 CA LYS A 633 5.380 -10.032 2.950 1.00 0.00 C ATOM 35 C LYS A 633 4.793 -10.963 4.005 1.00 0.00 C ATOM 36 O LYS A 633 4.165 -10.515 4.964 1.00 0.00 O ATOM 37 CB LYS A 633 4.443 -9.960 1.743 1.00 0.00 C ATOM 38 CG LYS A 633 4.334 -11.271 0.980 1.00 0.00 C ATOM 39 CD LYS A 633 3.989 -11.038 -0.482 1.00 0.00 C ATOM 40 CE LYS A 633 2.489 -11.101 -0.718 1.00 0.00 C ATOM 41 NZ LYS A 633 1.887 -9.743 -0.832 1.00 0.00 N ATOM 0 H LYS A 633 6.779 -10.704 1.543 1.00 0.00 H new ATOM 0 HA LYS A 633 5.482 -9.038 3.386 1.00 0.00 H new ATOM 0 HB2 LYS A 633 3.450 -9.662 2.081 1.00 0.00 H new ATOM 0 HB3 LYS A 633 4.796 -9.183 1.065 1.00 0.00 H new ATOM 0 HG2 LYS A 633 5.277 -11.814 1.050 1.00 0.00 H new ATOM 0 HG3 LYS A 633 3.570 -11.898 1.440 1.00 0.00 H new ATOM 0 HD2 LYS A 633 4.367 -10.065 -0.795 1.00 0.00 H new ATOM 0 HD3 LYS A 633 4.487 -11.787 -1.098 1.00 0.00 H new ATOM 0 HE2 LYS A 633 2.288 -11.665 -1.629 1.00 0.00 H new ATOM 0 HE3 LYS A 633 2.015 -11.641 0.102 1.00 0.00 H new ATOM 0 HZ1 LYS A 633 0.863 -9.830 -0.992 1.00 0.00 H new ATOM 0 HZ2 LYS A 633 2.056 -9.213 0.047 1.00 0.00 H new ATOM 0 HZ3 LYS A 633 2.321 -9.237 -1.630 1.00 0.00 H new ATOM 55 N THR A 634 5.006 -12.262 3.824 1.00 0.00 N ATOM 56 CA THR A 634 4.498 -13.257 4.770 1.00 0.00 C ATOM 57 C THR A 634 4.980 -14.658 4.432 1.00 0.00 C ATOM 58 O THR A 634 5.064 -15.531 5.296 1.00 0.00 O ATOM 59 CB THR A 634 2.968 -13.221 4.827 1.00 0.00 C ATOM 60 OG1 THR A 634 2.442 -12.371 3.820 1.00 0.00 O ATOM 61 CG2 THR A 634 2.432 -12.747 6.162 1.00 0.00 C ATOM 0 H THR A 634 5.524 -12.652 3.036 1.00 0.00 H new ATOM 0 HA THR A 634 4.894 -12.999 5.752 1.00 0.00 H new ATOM 0 HB THR A 634 2.650 -14.252 4.671 1.00 0.00 H new ATOM 0 HG1 THR A 634 1.464 -12.365 3.875 1.00 0.00 H new ATOM 0 HG21 THR A 634 1.342 -12.745 6.136 1.00 0.00 H new ATOM 0 HG22 THR A 634 2.775 -13.417 6.950 1.00 0.00 H new ATOM 0 HG23 THR A 634 2.792 -11.738 6.361 1.00 0.00 H new ATOM 69 N LEU A 635 5.302 -14.850 3.177 1.00 0.00 N ATOM 70 CA LEU A 635 5.796 -16.130 2.684 1.00 0.00 C ATOM 71 C LEU A 635 5.978 -16.099 1.172 1.00 0.00 C ATOM 72 O LEU A 635 7.060 -16.399 0.667 1.00 0.00 O ATOM 73 CB LEU A 635 4.861 -17.277 3.089 1.00 0.00 C ATOM 74 CG LEU A 635 5.068 -18.600 2.336 1.00 0.00 C ATOM 75 CD1 LEU A 635 4.447 -18.535 0.946 1.00 0.00 C ATOM 76 CD2 LEU A 635 6.552 -18.943 2.244 1.00 0.00 C ATOM 0 H LEU A 635 5.232 -14.128 2.460 1.00 0.00 H new ATOM 0 HA LEU A 635 6.769 -16.307 3.142 1.00 0.00 H new ATOM 0 HB2 LEU A 635 4.985 -17.464 4.156 1.00 0.00 H new ATOM 0 HB3 LEU A 635 3.831 -16.952 2.940 1.00 0.00 H new ATOM 0 HG LEU A 635 4.568 -19.390 2.897 1.00 0.00 H new ATOM 0 HD11 LEU A 635 4.606 -19.483 0.432 1.00 0.00 H new ATOM 0 HD12 LEU A 635 3.377 -18.345 1.034 1.00 0.00 H new ATOM 0 HD13 LEU A 635 4.913 -17.731 0.377 1.00 0.00 H new ATOM 0 HD21 LEU A 635 6.675 -19.883 1.707 1.00 0.00 H new ATOM 0 HD22 LEU A 635 7.076 -18.150 1.712 1.00 0.00 H new ATOM 0 HD23 LEU A 635 6.966 -19.041 3.248 1.00 0.00 H new ATOM 88 N PRO A 636 4.933 -15.718 0.422 1.00 0.00 N ATOM 89 CA PRO A 636 5.022 -15.638 -1.033 1.00 0.00 C ATOM 90 C PRO A 636 6.178 -14.742 -1.448 1.00 0.00 C ATOM 91 O PRO A 636 6.724 -14.873 -2.544 1.00 0.00 O ATOM 92 CB PRO A 636 3.684 -15.028 -1.455 1.00 0.00 C ATOM 93 CG PRO A 636 2.761 -15.261 -0.308 1.00 0.00 C ATOM 94 CD PRO A 636 3.613 -15.309 0.928 1.00 0.00 C ATOM 0 HA PRO A 636 5.204 -16.607 -1.498 1.00 0.00 H new ATOM 0 HB2 PRO A 636 3.787 -13.964 -1.666 1.00 0.00 H new ATOM 0 HB3 PRO A 636 3.307 -15.498 -2.364 1.00 0.00 H new ATOM 0 HG2 PRO A 636 2.022 -14.463 -0.238 1.00 0.00 H new ATOM 0 HG3 PRO A 636 2.212 -16.194 -0.436 1.00 0.00 H new ATOM 0 HD2 PRO A 636 3.656 -14.339 1.423 1.00 0.00 H new ATOM 0 HD3 PRO A 636 3.224 -16.021 1.656 1.00 0.00 H new ATOM 102 N ASP A 637 6.545 -13.840 -0.534 1.00 0.00 N ATOM 103 CA ASP A 637 7.644 -12.896 -0.732 1.00 0.00 C ATOM 104 C ASP A 637 7.918 -12.617 -2.206 1.00 0.00 C ATOM 105 O ASP A 637 9.039 -12.773 -2.691 1.00 0.00 O ATOM 106 CB ASP A 637 8.899 -13.416 -0.034 1.00 0.00 C ATOM 107 CG ASP A 637 9.554 -14.568 -0.776 1.00 0.00 C ATOM 108 OD1 ASP A 637 8.982 -15.678 -0.771 1.00 0.00 O ATOM 109 OD2 ASP A 637 10.637 -14.358 -1.362 1.00 0.00 O ATOM 0 H ASP A 637 6.083 -13.745 0.371 1.00 0.00 H new ATOM 0 HA ASP A 637 7.348 -11.945 -0.289 1.00 0.00 H new ATOM 0 HB2 ASP A 637 9.616 -12.601 0.067 1.00 0.00 H new ATOM 0 HB3 ASP A 637 8.640 -13.740 0.974 1.00 0.00 H new ATOM 114 N GLN A 638 6.876 -12.191 -2.902 1.00 0.00 N ATOM 115 CA GLN A 638 6.964 -11.869 -4.325 1.00 0.00 C ATOM 116 C GLN A 638 7.782 -12.910 -5.086 1.00 0.00 C ATOM 117 O GLN A 638 8.946 -12.684 -5.414 1.00 0.00 O ATOM 118 CB GLN A 638 7.570 -10.476 -4.514 1.00 0.00 C ATOM 119 CG GLN A 638 8.882 -10.269 -3.774 1.00 0.00 C ATOM 120 CD GLN A 638 9.530 -8.938 -4.100 1.00 0.00 C ATOM 121 OE1 GLN A 638 10.525 -8.879 -4.823 1.00 0.00 O ATOM 122 NE2 GLN A 638 8.968 -7.859 -3.567 1.00 0.00 N ATOM 0 H GLN A 638 5.947 -12.058 -2.502 1.00 0.00 H new ATOM 0 HA GLN A 638 5.953 -11.878 -4.733 1.00 0.00 H new ATOM 0 HB2 GLN A 638 7.733 -10.303 -5.578 1.00 0.00 H new ATOM 0 HB3 GLN A 638 6.852 -9.729 -4.176 1.00 0.00 H new ATOM 0 HG2 GLN A 638 8.703 -10.329 -2.700 1.00 0.00 H new ATOM 0 HG3 GLN A 638 9.570 -11.076 -4.028 1.00 0.00 H new ATOM 0 HE21 GLN A 638 8.144 -7.954 -2.973 1.00 0.00 H new ATOM 0 HE22 GLN A 638 9.360 -6.936 -3.751 1.00 0.00 H new ATOM 131 N GLY A 639 7.160 -14.050 -5.365 1.00 0.00 N ATOM 132 CA GLY A 639 7.839 -15.110 -6.086 1.00 0.00 C ATOM 133 C GLY A 639 7.001 -15.667 -7.219 1.00 0.00 C ATOM 134 O GLY A 639 7.492 -15.847 -8.334 1.00 0.00 O ATOM 0 H GLY A 639 6.196 -14.259 -5.104 1.00 0.00 H new ATOM 0 HA2 GLY A 639 8.779 -14.729 -6.486 1.00 0.00 H new ATOM 0 HA3 GLY A 639 8.089 -15.914 -5.394 1.00 0.00 H new ATOM 138 N ASP A 640 5.731 -15.937 -6.934 1.00 0.00 N ATOM 139 CA ASP A 640 4.819 -16.474 -7.937 1.00 0.00 C ATOM 140 C ASP A 640 3.731 -15.460 -8.277 1.00 0.00 C ATOM 141 O ASP A 640 2.596 -15.573 -7.813 1.00 0.00 O ATOM 142 CB ASP A 640 4.187 -17.776 -7.438 1.00 0.00 C ATOM 143 CG ASP A 640 4.842 -19.003 -8.042 1.00 0.00 C ATOM 144 OD1 ASP A 640 4.149 -20.032 -8.191 1.00 0.00 O ATOM 145 OD2 ASP A 640 6.046 -18.936 -8.365 1.00 0.00 O ATOM 0 H ASP A 640 5.310 -15.793 -6.016 1.00 0.00 H new ATOM 0 HA ASP A 640 5.391 -16.683 -8.841 1.00 0.00 H new ATOM 0 HB2 ASP A 640 4.266 -17.822 -6.352 1.00 0.00 H new ATOM 0 HB3 ASP A 640 3.124 -17.778 -7.681 1.00 0.00 H new ATOM 150 N ASN A 641 4.086 -14.469 -9.089 1.00 0.00 N ATOM 151 CA ASN A 641 3.141 -13.433 -9.493 1.00 0.00 C ATOM 152 C ASN A 641 2.659 -12.634 -8.285 1.00 0.00 C ATOM 153 O ASN A 641 1.627 -12.949 -7.692 1.00 0.00 O ATOM 154 CB ASN A 641 1.948 -14.058 -10.221 1.00 0.00 C ATOM 155 CG ASN A 641 1.788 -13.527 -11.632 1.00 0.00 C ATOM 156 OD1 ASN A 641 2.632 -13.764 -12.497 1.00 0.00 O ATOM 157 ND2 ASN A 641 0.701 -12.803 -11.872 1.00 0.00 N ATOM 0 H ASN A 641 5.022 -14.361 -9.480 1.00 0.00 H new ATOM 0 HA ASN A 641 3.654 -12.752 -10.172 1.00 0.00 H new ATOM 0 HB2 ASN A 641 2.073 -15.140 -10.255 1.00 0.00 H new ATOM 0 HB3 ASN A 641 1.037 -13.860 -9.656 1.00 0.00 H new ATOM 0 HD21 ASN A 641 0.540 -12.419 -12.803 1.00 0.00 H new ATOM 0 HD22 ASN A 641 0.028 -12.631 -11.125 1.00 0.00 H new ATOM 164 N ASP A 642 3.413 -11.600 -7.926 1.00 0.00 N ATOM 165 CA ASP A 642 3.063 -10.754 -6.790 1.00 0.00 C ATOM 166 C ASP A 642 1.999 -9.726 -7.173 1.00 0.00 C ATOM 167 O ASP A 642 1.315 -9.177 -6.310 1.00 0.00 O ATOM 168 CB ASP A 642 4.307 -10.042 -6.256 1.00 0.00 C ATOM 169 CG ASP A 642 4.345 -10.004 -4.740 1.00 0.00 C ATOM 170 OD1 ASP A 642 3.961 -11.013 -4.111 1.00 0.00 O ATOM 171 OD2 ASP A 642 4.758 -8.965 -4.183 1.00 0.00 O ATOM 0 H ASP A 642 4.271 -11.327 -8.406 1.00 0.00 H new ATOM 0 HA ASP A 642 2.653 -11.395 -6.009 1.00 0.00 H new ATOM 0 HB2 ASP A 642 5.199 -10.547 -6.627 1.00 0.00 H new ATOM 0 HB3 ASP A 642 4.334 -9.023 -6.643 1.00 0.00 H new ATOM 176 N ASN A 643 1.864 -9.470 -8.472 1.00 0.00 N ATOM 177 CA ASN A 643 0.886 -8.508 -8.968 1.00 0.00 C ATOM 178 C ASN A 643 -0.520 -8.824 -8.459 1.00 0.00 C ATOM 179 O ASN A 643 -1.375 -7.941 -8.392 1.00 0.00 O ATOM 180 CB ASN A 643 0.890 -8.495 -10.497 1.00 0.00 C ATOM 181 CG ASN A 643 2.283 -8.326 -11.070 1.00 0.00 C ATOM 182 OD1 ASN A 643 2.814 -9.228 -11.717 1.00 0.00 O ATOM 183 ND2 ASN A 643 2.883 -7.165 -10.833 1.00 0.00 N ATOM 0 H ASN A 643 2.421 -9.917 -9.200 1.00 0.00 H new ATOM 0 HA ASN A 643 1.169 -7.524 -8.593 1.00 0.00 H new ATOM 0 HB2 ASN A 643 0.459 -9.425 -10.867 1.00 0.00 H new ATOM 0 HB3 ASN A 643 0.253 -7.685 -10.852 1.00 0.00 H new ATOM 0 HD21 ASN A 643 3.822 -6.993 -11.193 1.00 0.00 H new ATOM 0 HD22 ASN A 643 2.405 -6.445 -10.291 1.00 0.00 H new ATOM 190 N TRP A 644 -0.757 -10.085 -8.106 1.00 0.00 N ATOM 191 CA TRP A 644 -2.065 -10.506 -7.610 1.00 0.00 C ATOM 192 C TRP A 644 -2.547 -9.596 -6.481 1.00 0.00 C ATOM 193 O TRP A 644 -3.749 -9.426 -6.278 1.00 0.00 O ATOM 194 CB TRP A 644 -2.013 -11.964 -7.134 1.00 0.00 C ATOM 195 CG TRP A 644 -1.407 -12.135 -5.772 1.00 0.00 C ATOM 196 CD1 TRP A 644 -0.159 -11.753 -5.378 1.00 0.00 C ATOM 197 CD2 TRP A 644 -2.025 -12.734 -4.627 1.00 0.00 C ATOM 198 NE1 TRP A 644 0.039 -12.073 -4.057 1.00 0.00 N ATOM 199 CE2 TRP A 644 -1.093 -12.678 -3.573 1.00 0.00 C ATOM 200 CE3 TRP A 644 -3.276 -13.311 -4.389 1.00 0.00 C ATOM 201 CZ2 TRP A 644 -1.373 -13.177 -2.303 1.00 0.00 C ATOM 202 CZ3 TRP A 644 -3.552 -13.806 -3.129 1.00 0.00 C ATOM 203 CH2 TRP A 644 -2.605 -13.736 -2.100 1.00 0.00 C ATOM 0 H TRP A 644 -0.063 -10.831 -8.154 1.00 0.00 H new ATOM 0 HA TRP A 644 -2.776 -10.429 -8.432 1.00 0.00 H new ATOM 0 HB2 TRP A 644 -3.025 -12.370 -7.125 1.00 0.00 H new ATOM 0 HB3 TRP A 644 -1.441 -12.551 -7.852 1.00 0.00 H new ATOM 0 HD1 TRP A 644 0.569 -11.269 -6.013 1.00 0.00 H new ATOM 0 HE1 TRP A 644 0.889 -11.891 -3.523 1.00 0.00 H new ATOM 0 HE3 TRP A 644 -4.013 -13.369 -5.176 1.00 0.00 H new ATOM 0 HZ2 TRP A 644 -0.644 -13.125 -1.508 1.00 0.00 H new ATOM 0 HZ3 TRP A 644 -4.515 -14.255 -2.934 1.00 0.00 H new ATOM 0 HH2 TRP A 644 -2.852 -14.131 -1.126 1.00 0.00 H new ATOM 214 N TRP A 645 -1.600 -9.014 -5.750 1.00 0.00 N ATOM 215 CA TRP A 645 -1.929 -8.123 -4.644 1.00 0.00 C ATOM 216 C TRP A 645 -0.927 -6.974 -4.541 1.00 0.00 C ATOM 217 O TRP A 645 -0.821 -6.325 -3.500 1.00 0.00 O ATOM 218 CB TRP A 645 -1.962 -8.903 -3.329 1.00 0.00 C ATOM 219 CG TRP A 645 -3.035 -8.440 -2.391 1.00 0.00 C ATOM 220 CD1 TRP A 645 -3.072 -7.259 -1.707 1.00 0.00 C ATOM 221 CD2 TRP A 645 -4.226 -9.150 -2.032 1.00 0.00 C ATOM 222 NE1 TRP A 645 -4.213 -7.191 -0.945 1.00 0.00 N ATOM 223 CE2 TRP A 645 -4.938 -8.340 -1.128 1.00 0.00 C ATOM 224 CE3 TRP A 645 -4.760 -10.392 -2.388 1.00 0.00 C ATOM 225 CZ2 TRP A 645 -6.155 -8.732 -0.576 1.00 0.00 C ATOM 226 CZ3 TRP A 645 -5.968 -10.780 -1.839 1.00 0.00 C ATOM 227 CH2 TRP A 645 -6.654 -9.952 -0.942 1.00 0.00 C ATOM 0 H TRP A 645 -0.600 -9.144 -5.904 1.00 0.00 H new ATOM 0 HA TRP A 645 -2.915 -7.700 -4.837 1.00 0.00 H new ATOM 0 HB2 TRP A 645 -2.111 -9.961 -3.546 1.00 0.00 H new ATOM 0 HB3 TRP A 645 -0.994 -8.812 -2.836 1.00 0.00 H new ATOM 0 HD1 TRP A 645 -2.315 -6.491 -1.758 1.00 0.00 H new ATOM 0 HE1 TRP A 645 -4.478 -6.412 -0.341 1.00 0.00 H new ATOM 0 HE3 TRP A 645 -4.238 -11.037 -3.080 1.00 0.00 H new ATOM 0 HZ2 TRP A 645 -6.686 -8.095 0.116 1.00 0.00 H new ATOM 0 HZ3 TRP A 645 -6.390 -11.738 -2.106 1.00 0.00 H new ATOM 0 HH2 TRP A 645 -7.596 -10.283 -0.531 1.00 0.00 H new ATOM 238 N THR A 646 -0.196 -6.721 -5.625 1.00 0.00 N ATOM 239 CA THR A 646 0.789 -5.646 -5.644 1.00 0.00 C ATOM 240 C THR A 646 1.071 -5.181 -7.072 1.00 0.00 C ATOM 241 O THR A 646 2.144 -4.653 -7.363 1.00 0.00 O ATOM 242 CB THR A 646 2.086 -6.101 -4.966 1.00 0.00 C ATOM 243 OG1 THR A 646 2.898 -4.987 -4.638 1.00 0.00 O ATOM 244 CG2 THR A 646 2.919 -7.040 -5.814 1.00 0.00 C ATOM 0 H THR A 646 -0.268 -7.244 -6.497 1.00 0.00 H new ATOM 0 HA THR A 646 0.378 -4.802 -5.090 1.00 0.00 H new ATOM 0 HB THR A 646 1.765 -6.638 -4.073 1.00 0.00 H new ATOM 0 HG1 THR A 646 2.974 -4.397 -5.417 1.00 0.00 H new ATOM 0 HG21 THR A 646 3.821 -7.319 -5.269 1.00 0.00 H new ATOM 0 HG22 THR A 646 2.340 -7.935 -6.041 1.00 0.00 H new ATOM 0 HG23 THR A 646 3.196 -6.542 -6.743 1.00 0.00 H new ATOM 252 N GLY A 647 0.100 -5.379 -7.958 1.00 0.00 N ATOM 253 CA GLY A 647 0.262 -4.973 -9.342 1.00 0.00 C ATOM 254 C GLY A 647 -1.014 -4.401 -9.926 1.00 0.00 C ATOM 255 O GLY A 647 -1.283 -3.206 -9.796 1.00 0.00 O ATOM 0 H GLY A 647 -0.797 -5.814 -7.742 1.00 0.00 H new ATOM 0 HA2 GLY A 647 1.056 -4.229 -9.410 1.00 0.00 H new ATOM 0 HA3 GLY A 647 0.578 -5.831 -9.935 1.00 0.00 H new ATOM 259 N TRP A 648 -1.804 -5.255 -10.568 1.00 0.00 N ATOM 260 CA TRP A 648 -3.062 -4.827 -11.169 1.00 0.00 C ATOM 261 C TRP A 648 -4.132 -4.638 -10.100 1.00 0.00 C ATOM 262 O TRP A 648 -5.006 -3.779 -10.225 1.00 0.00 O ATOM 263 CB TRP A 648 -3.531 -5.852 -12.203 1.00 0.00 C ATOM 264 CG TRP A 648 -3.753 -7.217 -11.627 1.00 0.00 C ATOM 265 CD1 TRP A 648 -2.832 -8.219 -11.516 1.00 0.00 C ATOM 266 CD2 TRP A 648 -4.974 -7.731 -11.084 1.00 0.00 C ATOM 267 NE1 TRP A 648 -3.406 -9.324 -10.937 1.00 0.00 N ATOM 268 CE2 TRP A 648 -4.721 -9.050 -10.662 1.00 0.00 C ATOM 269 CE3 TRP A 648 -6.257 -7.203 -10.912 1.00 0.00 C ATOM 270 CZ2 TRP A 648 -5.703 -9.847 -10.080 1.00 0.00 C ATOM 271 CZ3 TRP A 648 -7.231 -7.996 -10.335 1.00 0.00 C ATOM 272 CH2 TRP A 648 -6.949 -9.305 -9.924 1.00 0.00 C ATOM 0 H TRP A 648 -1.596 -6.247 -10.685 1.00 0.00 H new ATOM 0 HA TRP A 648 -2.896 -3.872 -11.667 1.00 0.00 H new ATOM 0 HB2 TRP A 648 -4.458 -5.502 -12.657 1.00 0.00 H new ATOM 0 HB3 TRP A 648 -2.791 -5.918 -13.000 1.00 0.00 H new ATOM 0 HD1 TRP A 648 -1.803 -8.152 -11.837 1.00 0.00 H new ATOM 0 HE1 TRP A 648 -2.931 -10.206 -10.743 1.00 0.00 H new ATOM 0 HE3 TRP A 648 -6.483 -6.194 -11.224 1.00 0.00 H new ATOM 0 HZ2 TRP A 648 -5.489 -10.857 -9.763 1.00 0.00 H new ATOM 0 HZ3 TRP A 648 -8.226 -7.600 -10.199 1.00 0.00 H new ATOM 0 HH2 TRP A 648 -7.732 -9.898 -9.475 1.00 0.00 H new ATOM 283 N ARG A 649 -4.049 -5.439 -9.042 1.00 0.00 N ATOM 284 CA ARG A 649 -4.997 -5.359 -7.940 1.00 0.00 C ATOM 285 C ARG A 649 -4.550 -4.314 -6.924 1.00 0.00 C ATOM 286 O ARG A 649 -5.307 -3.938 -6.029 1.00 0.00 O ATOM 287 CB ARG A 649 -5.135 -6.724 -7.262 1.00 0.00 C ATOM 288 CG ARG A 649 -6.286 -6.802 -6.272 1.00 0.00 C ATOM 289 CD ARG A 649 -5.939 -7.686 -5.085 1.00 0.00 C ATOM 290 NE ARG A 649 -6.655 -7.285 -3.875 1.00 0.00 N ATOM 291 CZ ARG A 649 -7.936 -7.563 -3.645 1.00 0.00 C ATOM 292 NH1 ARG A 649 -8.646 -8.241 -4.539 1.00 0.00 N ATOM 293 NH2 ARG A 649 -8.510 -7.164 -2.519 1.00 0.00 N ATOM 0 H ARG A 649 -3.331 -6.154 -8.926 1.00 0.00 H new ATOM 0 HA ARG A 649 -5.967 -5.062 -8.340 1.00 0.00 H new ATOM 0 HB2 ARG A 649 -5.274 -7.487 -8.028 1.00 0.00 H new ATOM 0 HB3 ARG A 649 -4.205 -6.958 -6.743 1.00 0.00 H new ATOM 0 HG2 ARG A 649 -6.534 -5.800 -5.921 1.00 0.00 H new ATOM 0 HG3 ARG A 649 -7.172 -7.193 -6.772 1.00 0.00 H new ATOM 0 HD2 ARG A 649 -6.180 -8.722 -5.322 1.00 0.00 H new ATOM 0 HD3 ARG A 649 -4.865 -7.642 -4.902 1.00 0.00 H new ATOM 0 HE ARG A 649 -6.143 -6.761 -3.165 1.00 0.00 H new ATOM 0 HH11 ARG A 649 -8.210 -8.552 -5.407 1.00 0.00 H new ATOM 0 HH12 ARG A 649 -9.627 -8.451 -4.358 1.00 0.00 H new ATOM 0 HH21 ARG A 649 -7.970 -6.643 -1.828 1.00 0.00 H new ATOM 0 HH22 ARG A 649 -9.492 -7.378 -2.344 1.00 0.00 H new ATOM 307 N GLN A 650 -3.308 -3.856 -7.063 1.00 0.00 N ATOM 308 CA GLN A 650 -2.754 -2.865 -6.155 1.00 0.00 C ATOM 309 C GLN A 650 -3.493 -1.533 -6.257 1.00 0.00 C ATOM 310 O GLN A 650 -3.332 -0.661 -5.403 1.00 0.00 O ATOM 311 CB GLN A 650 -1.268 -2.656 -6.444 1.00 0.00 C ATOM 312 CG GLN A 650 -0.544 -1.867 -5.365 1.00 0.00 C ATOM 313 CD GLN A 650 0.927 -1.670 -5.676 1.00 0.00 C ATOM 314 OE1 GLN A 650 1.295 -1.308 -6.794 1.00 0.00 O ATOM 315 NE2 GLN A 650 1.778 -1.908 -4.685 1.00 0.00 N ATOM 0 H GLN A 650 -2.669 -4.158 -7.798 1.00 0.00 H new ATOM 0 HA GLN A 650 -2.878 -3.243 -5.140 1.00 0.00 H new ATOM 0 HB2 GLN A 650 -0.788 -3.628 -6.556 1.00 0.00 H new ATOM 0 HB3 GLN A 650 -1.161 -2.136 -7.396 1.00 0.00 H new ATOM 0 HG2 GLN A 650 -1.021 -0.894 -5.250 1.00 0.00 H new ATOM 0 HG3 GLN A 650 -0.644 -2.386 -4.412 1.00 0.00 H new ATOM 0 HE21 GLN A 650 1.429 -2.206 -3.774 1.00 0.00 H new ATOM 0 HE22 GLN A 650 2.780 -1.792 -4.835 1.00 0.00 H new ATOM 324 N TRP A 651 -4.298 -1.373 -7.305 1.00 0.00 N ATOM 325 CA TRP A 651 -5.049 -0.141 -7.501 1.00 0.00 C ATOM 326 C TRP A 651 -6.176 -0.338 -8.511 1.00 0.00 C ATOM 327 O TRP A 651 -6.379 0.492 -9.398 1.00 0.00 O ATOM 328 CB TRP A 651 -4.117 0.975 -7.973 1.00 0.00 C ATOM 329 CG TRP A 651 -3.346 0.621 -9.207 1.00 0.00 C ATOM 330 CD1 TRP A 651 -2.234 -0.165 -9.276 1.00 0.00 C ATOM 331 CD2 TRP A 651 -3.627 1.039 -10.548 1.00 0.00 C ATOM 332 NE1 TRP A 651 -1.805 -0.263 -10.577 1.00 0.00 N ATOM 333 CE2 TRP A 651 -2.644 0.468 -11.377 1.00 0.00 C ATOM 334 CE3 TRP A 651 -4.615 1.840 -11.128 1.00 0.00 C ATOM 335 CZ2 TRP A 651 -2.620 0.673 -12.755 1.00 0.00 C ATOM 336 CZ3 TRP A 651 -4.591 2.043 -12.495 1.00 0.00 C ATOM 337 CH2 TRP A 651 -3.599 1.460 -13.295 1.00 0.00 C ATOM 0 H TRP A 651 -4.445 -2.079 -8.027 1.00 0.00 H new ATOM 0 HA TRP A 651 -5.491 0.139 -6.545 1.00 0.00 H new ATOM 0 HB2 TRP A 651 -4.705 1.873 -8.165 1.00 0.00 H new ATOM 0 HB3 TRP A 651 -3.417 1.217 -7.173 1.00 0.00 H new ATOM 0 HD1 TRP A 651 -1.760 -0.641 -8.431 1.00 0.00 H new ATOM 0 HE1 TRP A 651 -0.994 -0.793 -10.896 1.00 0.00 H new ATOM 0 HE3 TRP A 651 -5.384 2.292 -10.519 1.00 0.00 H new ATOM 0 HZ2 TRP A 651 -1.856 0.226 -13.374 1.00 0.00 H new ATOM 0 HZ3 TRP A 651 -5.349 2.661 -12.954 1.00 0.00 H new ATOM 0 HH2 TRP A 651 -3.608 1.636 -14.361 1.00 0.00 H new ATOM 348 N ILE A 652 -6.906 -1.443 -8.379 1.00 0.00 N ATOM 349 CA ILE A 652 -8.005 -1.736 -9.294 1.00 0.00 C ATOM 350 C ILE A 652 -9.343 -1.152 -8.819 1.00 0.00 C ATOM 351 O ILE A 652 -10.182 -0.790 -9.643 1.00 0.00 O ATOM 352 CB ILE A 652 -8.163 -3.255 -9.539 1.00 0.00 C ATOM 353 CG1 ILE A 652 -9.138 -3.506 -10.691 1.00 0.00 C ATOM 354 CG2 ILE A 652 -8.632 -3.971 -8.281 1.00 0.00 C ATOM 355 CD1 ILE A 652 -8.720 -4.641 -11.600 1.00 0.00 C ATOM 0 H ILE A 652 -6.758 -2.145 -7.654 1.00 0.00 H new ATOM 0 HA ILE A 652 -7.738 -1.252 -10.233 1.00 0.00 H new ATOM 0 HB ILE A 652 -7.186 -3.657 -9.808 1.00 0.00 H new ATOM 0 HG12 ILE A 652 -10.124 -3.724 -10.281 1.00 0.00 H new ATOM 0 HG13 ILE A 652 -9.233 -2.595 -11.281 1.00 0.00 H new ATOM 0 HG21 ILE A 652 -8.734 -5.037 -8.485 1.00 0.00 H new ATOM 0 HG22 ILE A 652 -7.903 -3.822 -7.484 1.00 0.00 H new ATOM 0 HG23 ILE A 652 -9.596 -3.568 -7.971 1.00 0.00 H new ATOM 0 HD11 ILE A 652 -9.457 -4.762 -12.394 1.00 0.00 H new ATOM 0 HD12 ILE A 652 -7.748 -4.416 -12.039 1.00 0.00 H new ATOM 0 HD13 ILE A 652 -8.653 -5.563 -11.023 1.00 0.00 H new ATOM 367 N PRO A 653 -9.579 -1.049 -7.493 1.00 0.00 N ATOM 368 CA PRO A 653 -10.825 -0.510 -6.960 1.00 0.00 C ATOM 369 C PRO A 653 -10.756 0.990 -6.691 1.00 0.00 C ATOM 370 O PRO A 653 -11.751 1.605 -6.306 1.00 0.00 O ATOM 371 CB PRO A 653 -10.960 -1.270 -5.649 1.00 0.00 C ATOM 372 CG PRO A 653 -9.556 -1.429 -5.171 1.00 0.00 C ATOM 373 CD PRO A 653 -8.671 -1.447 -6.399 1.00 0.00 C ATOM 0 HA PRO A 653 -11.659 -0.627 -7.652 1.00 0.00 H new ATOM 0 HB2 PRO A 653 -11.565 -0.719 -4.930 1.00 0.00 H new ATOM 0 HB3 PRO A 653 -11.442 -2.236 -5.797 1.00 0.00 H new ATOM 0 HG2 PRO A 653 -9.279 -0.610 -4.508 1.00 0.00 H new ATOM 0 HG3 PRO A 653 -9.444 -2.352 -4.601 1.00 0.00 H new ATOM 0 HD2 PRO A 653 -7.836 -0.754 -6.300 1.00 0.00 H new ATOM 0 HD3 PRO A 653 -8.246 -2.436 -6.571 1.00 0.00 H new ATOM 381 N ALA A 654 -9.575 1.573 -6.879 1.00 0.00 N ATOM 382 CA ALA A 654 -9.378 2.998 -6.639 1.00 0.00 C ATOM 383 C ALA A 654 -9.329 3.289 -5.144 1.00 0.00 C ATOM 384 O ALA A 654 -10.354 3.556 -4.517 1.00 0.00 O ATOM 385 CB ALA A 654 -10.474 3.817 -7.308 1.00 0.00 C ATOM 0 H ALA A 654 -8.741 1.080 -7.197 1.00 0.00 H new ATOM 0 HA ALA A 654 -8.423 3.286 -7.077 1.00 0.00 H new ATOM 0 HB1 ALA A 654 -10.306 4.876 -7.115 1.00 0.00 H new ATOM 0 HB2 ALA A 654 -10.458 3.637 -8.383 1.00 0.00 H new ATOM 0 HB3 ALA A 654 -11.444 3.524 -6.906 1.00 0.00 H new ATOM 391 N GLY A 655 -8.129 3.227 -4.581 1.00 0.00 N ATOM 392 CA GLY A 655 -7.956 3.476 -3.161 1.00 0.00 C ATOM 393 C GLY A 655 -7.743 2.200 -2.371 1.00 0.00 C ATOM 394 O GLY A 655 -8.375 1.988 -1.336 1.00 0.00 O ATOM 0 H GLY A 655 -7.269 3.008 -5.084 1.00 0.00 H new ATOM 0 HA2 GLY A 655 -7.103 4.138 -3.013 1.00 0.00 H new ATOM 0 HA3 GLY A 655 -8.834 3.996 -2.777 1.00 0.00 H new ATOM 398 N ILE A 656 -6.846 1.348 -2.861 1.00 0.00 N ATOM 399 CA ILE A 656 -6.542 0.082 -2.199 1.00 0.00 C ATOM 400 C ILE A 656 -5.104 0.046 -1.679 1.00 0.00 C ATOM 401 O ILE A 656 -4.841 -0.460 -0.588 1.00 0.00 O ATOM 402 CB ILE A 656 -6.757 -1.098 -3.159 1.00 0.00 C ATOM 403 CG1 ILE A 656 -6.542 -2.432 -2.445 1.00 0.00 C ATOM 404 CG2 ILE A 656 -5.825 -0.973 -4.350 1.00 0.00 C ATOM 405 CD1 ILE A 656 -7.608 -2.749 -1.419 1.00 0.00 C ATOM 0 H ILE A 656 -6.316 1.512 -3.717 1.00 0.00 H new ATOM 0 HA ILE A 656 -7.222 -0.004 -1.351 1.00 0.00 H new ATOM 0 HB ILE A 656 -7.788 -1.072 -3.513 1.00 0.00 H new ATOM 0 HG12 ILE A 656 -6.514 -3.231 -3.186 1.00 0.00 H new ATOM 0 HG13 ILE A 656 -5.569 -2.419 -1.954 1.00 0.00 H new ATOM 0 HG21 ILE A 656 -5.984 -1.813 -5.026 1.00 0.00 H new ATOM 0 HG22 ILE A 656 -6.030 -0.041 -4.876 1.00 0.00 H new ATOM 0 HG23 ILE A 656 -4.791 -0.975 -4.005 1.00 0.00 H new ATOM 0 HD11 ILE A 656 -7.390 -3.710 -0.953 1.00 0.00 H new ATOM 0 HD12 ILE A 656 -7.622 -1.971 -0.656 1.00 0.00 H new ATOM 0 HD13 ILE A 656 -8.581 -2.795 -1.908 1.00 0.00 H new ATOM 417 N GLY A 657 -4.179 0.588 -2.468 1.00 0.00 N ATOM 418 CA GLY A 657 -2.783 0.610 -2.074 1.00 0.00 C ATOM 419 C GLY A 657 -2.122 1.914 -2.451 1.00 0.00 C ATOM 420 O GLY A 657 -1.669 2.665 -1.587 1.00 0.00 O ATOM 0 H GLY A 657 -4.374 1.013 -3.375 1.00 0.00 H new ATOM 0 HA2 GLY A 657 -2.705 0.460 -0.997 1.00 0.00 H new ATOM 0 HA3 GLY A 657 -2.256 -0.217 -2.550 1.00 0.00 H new ATOM 424 N VAL A 658 -2.086 2.194 -3.749 1.00 0.00 N ATOM 425 CA VAL A 658 -1.501 3.429 -4.245 1.00 0.00 C ATOM 426 C VAL A 658 -2.265 4.621 -3.682 1.00 0.00 C ATOM 427 O VAL A 658 -1.687 5.659 -3.362 1.00 0.00 O ATOM 428 CB VAL A 658 -1.517 3.468 -5.788 1.00 0.00 C ATOM 429 CG1 VAL A 658 -2.876 3.909 -6.318 1.00 0.00 C ATOM 430 CG2 VAL A 658 -0.412 4.372 -6.313 1.00 0.00 C ATOM 0 H VAL A 658 -2.456 1.581 -4.475 1.00 0.00 H new ATOM 0 HA VAL A 658 -0.463 3.477 -3.917 1.00 0.00 H new ATOM 0 HB VAL A 658 -1.334 2.456 -6.150 1.00 0.00 H new ATOM 0 HG11 VAL A 658 -2.854 3.926 -7.408 1.00 0.00 H new ATOM 0 HG12 VAL A 658 -3.642 3.210 -5.982 1.00 0.00 H new ATOM 0 HG13 VAL A 658 -3.106 4.907 -5.944 1.00 0.00 H new ATOM 0 HG21 VAL A 658 -0.440 4.386 -7.403 1.00 0.00 H new ATOM 0 HG22 VAL A 658 -0.558 5.383 -5.933 1.00 0.00 H new ATOM 0 HG23 VAL A 658 0.555 3.995 -5.980 1.00 0.00 H new ATOM 440 N THR A 659 -3.573 4.439 -3.552 1.00 0.00 N ATOM 441 CA THR A 659 -4.451 5.464 -3.010 1.00 0.00 C ATOM 442 C THR A 659 -5.134 4.955 -1.739 1.00 0.00 C ATOM 443 O THR A 659 -5.636 5.738 -0.936 1.00 0.00 O ATOM 444 CB THR A 659 -5.500 5.873 -4.049 1.00 0.00 C ATOM 445 OG1 THR A 659 -4.884 6.499 -5.160 1.00 0.00 O ATOM 446 CG2 THR A 659 -6.546 6.825 -3.508 1.00 0.00 C ATOM 0 H THR A 659 -4.052 3.579 -3.819 1.00 0.00 H new ATOM 0 HA THR A 659 -3.852 6.339 -2.760 1.00 0.00 H new ATOM 0 HB THR A 659 -5.995 4.946 -4.338 1.00 0.00 H new ATOM 0 HG1 THR A 659 -5.569 6.752 -5.814 1.00 0.00 H new ATOM 0 HG21 THR A 659 -7.256 7.072 -4.297 1.00 0.00 H new ATOM 0 HG22 THR A 659 -7.074 6.353 -2.680 1.00 0.00 H new ATOM 0 HG23 THR A 659 -6.062 7.736 -3.157 1.00 0.00 H new ATOM 454 N GLY A 660 -5.152 3.633 -1.567 1.00 0.00 N ATOM 455 CA GLY A 660 -5.772 3.044 -0.398 1.00 0.00 C ATOM 456 C GLY A 660 -4.864 3.048 0.819 1.00 0.00 C ATOM 457 O GLY A 660 -5.247 3.524 1.888 1.00 0.00 O ATOM 0 H GLY A 660 -4.747 2.962 -2.220 1.00 0.00 H new ATOM 0 HA2 GLY A 660 -6.686 3.589 -0.164 1.00 0.00 H new ATOM 0 HA3 GLY A 660 -6.062 2.018 -0.625 1.00 0.00 H new ATOM 461 N VAL A 661 -3.657 2.514 0.654 1.00 0.00 N ATOM 462 CA VAL A 661 -2.684 2.451 1.740 1.00 0.00 C ATOM 463 C VAL A 661 -1.936 3.768 1.878 1.00 0.00 C ATOM 464 O VAL A 661 -1.989 4.424 2.918 1.00 0.00 O ATOM 465 CB VAL A 661 -1.669 1.310 1.525 1.00 0.00 C ATOM 466 CG1 VAL A 661 -0.670 1.249 2.673 1.00 0.00 C ATOM 467 CG2 VAL A 661 -2.389 -0.021 1.372 1.00 0.00 C ATOM 0 H VAL A 661 -3.328 2.117 -0.226 1.00 0.00 H new ATOM 0 HA VAL A 661 -3.242 2.256 2.656 1.00 0.00 H new ATOM 0 HB VAL A 661 -1.118 1.513 0.607 1.00 0.00 H new ATOM 0 HG11 VAL A 661 0.035 0.437 2.499 1.00 0.00 H new ATOM 0 HG12 VAL A 661 -0.128 2.193 2.735 1.00 0.00 H new ATOM 0 HG13 VAL A 661 -1.201 1.074 3.609 1.00 0.00 H new ATOM 0 HG21 VAL A 661 -1.658 -0.815 1.221 1.00 0.00 H new ATOM 0 HG22 VAL A 661 -2.968 -0.227 2.272 1.00 0.00 H new ATOM 0 HG23 VAL A 661 -3.058 0.024 0.513 1.00 0.00 H new ATOM 477 N VAL A 662 -1.238 4.140 0.810 1.00 0.00 N ATOM 478 CA VAL A 662 -0.463 5.373 0.771 1.00 0.00 C ATOM 479 C VAL A 662 -1.221 6.532 1.409 1.00 0.00 C ATOM 480 O VAL A 662 -0.622 7.439 1.980 1.00 0.00 O ATOM 481 CB VAL A 662 -0.111 5.736 -0.684 1.00 0.00 C ATOM 482 CG1 VAL A 662 0.418 7.163 -0.785 1.00 0.00 C ATOM 483 CG2 VAL A 662 0.899 4.748 -1.248 1.00 0.00 C ATOM 0 H VAL A 662 -1.194 3.595 -0.051 1.00 0.00 H new ATOM 0 HA VAL A 662 0.450 5.202 1.341 1.00 0.00 H new ATOM 0 HB VAL A 662 -1.024 5.677 -1.277 1.00 0.00 H new ATOM 0 HG11 VAL A 662 0.658 7.390 -1.824 1.00 0.00 H new ATOM 0 HG12 VAL A 662 -0.341 7.859 -0.428 1.00 0.00 H new ATOM 0 HG13 VAL A 662 1.316 7.262 -0.176 1.00 0.00 H new ATOM 0 HG21 VAL A 662 1.137 5.018 -2.277 1.00 0.00 H new ATOM 0 HG22 VAL A 662 1.808 4.773 -0.646 1.00 0.00 H new ATOM 0 HG23 VAL A 662 0.477 3.743 -1.225 1.00 0.00 H new ATOM 493 N ILE A 663 -2.537 6.497 1.292 1.00 0.00 N ATOM 494 CA ILE A 663 -3.380 7.546 1.838 1.00 0.00 C ATOM 495 C ILE A 663 -3.577 7.386 3.345 1.00 0.00 C ATOM 496 O ILE A 663 -3.640 8.371 4.079 1.00 0.00 O ATOM 497 CB ILE A 663 -4.743 7.562 1.117 1.00 0.00 C ATOM 498 CG1 ILE A 663 -5.277 8.991 1.014 1.00 0.00 C ATOM 499 CG2 ILE A 663 -5.754 6.657 1.813 1.00 0.00 C ATOM 500 CD1 ILE A 663 -5.886 9.314 -0.333 1.00 0.00 C ATOM 0 H ILE A 663 -3.047 5.749 0.821 1.00 0.00 H new ATOM 0 HA ILE A 663 -2.876 8.498 1.672 1.00 0.00 H new ATOM 0 HB ILE A 663 -4.592 7.173 0.110 1.00 0.00 H new ATOM 0 HG12 ILE A 663 -6.027 9.146 1.789 1.00 0.00 H new ATOM 0 HG13 ILE A 663 -4.464 9.689 1.213 1.00 0.00 H new ATOM 0 HG21 ILE A 663 -6.703 6.693 1.278 1.00 0.00 H new ATOM 0 HG22 ILE A 663 -5.380 5.633 1.821 1.00 0.00 H new ATOM 0 HG23 ILE A 663 -5.902 6.998 2.838 1.00 0.00 H new ATOM 0 HD11 ILE A 663 -6.244 10.344 -0.333 1.00 0.00 H new ATOM 0 HD12 ILE A 663 -5.133 9.191 -1.112 1.00 0.00 H new ATOM 0 HD13 ILE A 663 -6.721 8.640 -0.526 1.00 0.00 H new ATOM 512 N ALA A 664 -3.676 6.141 3.795 1.00 0.00 N ATOM 513 CA ALA A 664 -3.869 5.854 5.211 1.00 0.00 C ATOM 514 C ALA A 664 -2.551 5.903 5.978 1.00 0.00 C ATOM 515 O ALA A 664 -2.533 6.183 7.177 1.00 0.00 O ATOM 516 CB ALA A 664 -4.529 4.494 5.385 1.00 0.00 C ATOM 0 H ALA A 664 -3.626 5.314 3.200 1.00 0.00 H new ATOM 0 HA ALA A 664 -4.521 6.625 5.622 1.00 0.00 H new ATOM 0 HB1 ALA A 664 -4.668 4.290 6.447 1.00 0.00 H new ATOM 0 HB2 ALA A 664 -5.498 4.493 4.885 1.00 0.00 H new ATOM 0 HB3 ALA A 664 -3.895 3.723 4.948 1.00 0.00 H new ATOM 522 N VAL A 665 -1.448 5.633 5.285 1.00 0.00 N ATOM 523 CA VAL A 665 -0.135 5.651 5.906 1.00 0.00 C ATOM 524 C VAL A 665 0.423 7.067 5.926 1.00 0.00 C ATOM 525 O VAL A 665 1.117 7.465 6.862 1.00 0.00 O ATOM 526 CB VAL A 665 0.840 4.704 5.172 1.00 0.00 C ATOM 527 CG1 VAL A 665 0.740 4.879 3.664 1.00 0.00 C ATOM 528 CG2 VAL A 665 2.263 4.930 5.645 1.00 0.00 C ATOM 0 H VAL A 665 -1.442 5.399 4.292 1.00 0.00 H new ATOM 0 HA VAL A 665 -0.243 5.299 6.932 1.00 0.00 H new ATOM 0 HB VAL A 665 0.558 3.679 5.411 1.00 0.00 H new ATOM 0 HG11 VAL A 665 1.437 4.201 3.172 1.00 0.00 H new ATOM 0 HG12 VAL A 665 -0.276 4.655 3.338 1.00 0.00 H new ATOM 0 HG13 VAL A 665 0.987 5.907 3.400 1.00 0.00 H new ATOM 0 HG21 VAL A 665 2.934 4.253 5.116 1.00 0.00 H new ATOM 0 HG22 VAL A 665 2.554 5.961 5.443 1.00 0.00 H new ATOM 0 HG23 VAL A 665 2.325 4.738 6.716 1.00 0.00 H new ATOM 538 N ILE A 666 0.102 7.823 4.885 1.00 0.00 N ATOM 539 CA ILE A 666 0.549 9.197 4.764 1.00 0.00 C ATOM 540 C ILE A 666 -0.328 10.112 5.602 1.00 0.00 C ATOM 541 O ILE A 666 0.152 11.063 6.212 1.00 0.00 O ATOM 542 CB ILE A 666 0.495 9.654 3.296 1.00 0.00 C ATOM 543 CG1 ILE A 666 1.599 8.974 2.483 1.00 0.00 C ATOM 544 CG2 ILE A 666 0.612 11.169 3.192 1.00 0.00 C ATOM 545 CD1 ILE A 666 1.629 9.397 1.030 1.00 0.00 C ATOM 0 H ILE A 666 -0.473 7.500 4.106 1.00 0.00 H new ATOM 0 HA ILE A 666 1.578 9.251 5.121 1.00 0.00 H new ATOM 0 HB ILE A 666 -0.471 9.360 2.885 1.00 0.00 H new ATOM 0 HG12 ILE A 666 2.564 9.198 2.938 1.00 0.00 H new ATOM 0 HG13 ILE A 666 1.465 7.894 2.536 1.00 0.00 H new ATOM 0 HG21 ILE A 666 0.571 11.466 2.144 1.00 0.00 H new ATOM 0 HG22 ILE A 666 -0.211 11.636 3.734 1.00 0.00 H new ATOM 0 HG23 ILE A 666 1.560 11.491 3.624 1.00 0.00 H new ATOM 0 HD11 ILE A 666 2.436 8.875 0.516 1.00 0.00 H new ATOM 0 HD12 ILE A 666 0.678 9.148 0.559 1.00 0.00 H new ATOM 0 HD13 ILE A 666 1.795 10.473 0.968 1.00 0.00 H new ATOM 557 N ALA A 667 -1.621 9.811 5.620 1.00 0.00 N ATOM 558 CA ALA A 667 -2.589 10.595 6.376 1.00 0.00 C ATOM 559 C ALA A 667 -2.028 11.008 7.734 1.00 0.00 C ATOM 560 O ALA A 667 -2.337 12.086 8.241 1.00 0.00 O ATOM 561 CB ALA A 667 -3.872 9.800 6.540 1.00 0.00 C ATOM 0 H ALA A 667 -2.025 9.023 5.115 1.00 0.00 H new ATOM 0 HA ALA A 667 -2.805 11.509 5.823 1.00 0.00 H new ATOM 0 HB1 ALA A 667 -4.595 10.388 7.106 1.00 0.00 H new ATOM 0 HB2 ALA A 667 -4.283 9.567 5.558 1.00 0.00 H new ATOM 0 HB3 ALA A 667 -3.660 8.874 7.074 1.00 0.00 H new ATOM 567 N LEU A 668 -1.196 10.146 8.312 1.00 0.00 N ATOM 568 CA LEU A 668 -0.583 10.418 9.599 1.00 0.00 C ATOM 569 C LEU A 668 0.681 11.256 9.437 1.00 0.00 C ATOM 570 O LEU A 668 0.757 12.386 9.919 1.00 0.00 O ATOM 571 CB LEU A 668 -0.244 9.106 10.300 1.00 0.00 C ATOM 572 CG LEU A 668 0.344 9.253 11.704 1.00 0.00 C ATOM 573 CD1 LEU A 668 -0.188 10.510 12.380 1.00 0.00 C ATOM 574 CD2 LEU A 668 0.028 8.019 12.534 1.00 0.00 C ATOM 0 H LEU A 668 -0.933 9.250 7.903 1.00 0.00 H new ATOM 0 HA LEU A 668 -1.294 10.981 10.203 1.00 0.00 H new ATOM 0 HB2 LEU A 668 -1.149 8.502 10.364 1.00 0.00 H new ATOM 0 HB3 LEU A 668 0.465 8.555 9.682 1.00 0.00 H new ATOM 0 HG LEU A 668 1.427 9.348 11.622 1.00 0.00 H new ATOM 0 HD11 LEU A 668 0.242 10.596 13.378 1.00 0.00 H new ATOM 0 HD12 LEU A 668 0.086 11.384 11.790 1.00 0.00 H new ATOM 0 HD13 LEU A 668 -1.274 10.450 12.457 1.00 0.00 H new ATOM 0 HD21 LEU A 668 0.451 8.134 13.532 1.00 0.00 H new ATOM 0 HD22 LEU A 668 -1.053 7.898 12.610 1.00 0.00 H new ATOM 0 HD23 LEU A 668 0.459 7.139 12.056 1.00 0.00 H new ATOM 586 N PHE A 669 1.674 10.696 8.751 1.00 0.00 N ATOM 587 CA PHE A 669 2.934 11.396 8.521 1.00 0.00 C ATOM 588 C PHE A 669 2.682 12.757 7.884 1.00 0.00 C ATOM 589 O PHE A 669 3.491 13.675 8.012 1.00 0.00 O ATOM 590 CB PHE A 669 3.851 10.560 7.627 1.00 0.00 C ATOM 591 CG PHE A 669 5.288 10.993 7.670 1.00 0.00 C ATOM 592 CD1 PHE A 669 5.810 11.805 6.675 1.00 0.00 C ATOM 593 CD2 PHE A 669 6.116 10.589 8.704 1.00 0.00 C ATOM 594 CE1 PHE A 669 7.132 12.206 6.712 1.00 0.00 C ATOM 595 CE2 PHE A 669 7.439 10.987 8.746 1.00 0.00 C ATOM 596 CZ PHE A 669 7.948 11.796 7.749 1.00 0.00 C ATOM 0 H PHE A 669 1.630 9.761 8.345 1.00 0.00 H new ATOM 0 HA PHE A 669 3.423 11.547 9.483 1.00 0.00 H new ATOM 0 HB2 PHE A 669 3.786 9.515 7.930 1.00 0.00 H new ATOM 0 HB3 PHE A 669 3.493 10.617 6.599 1.00 0.00 H new ATOM 0 HD1 PHE A 669 5.177 12.128 5.862 1.00 0.00 H new ATOM 0 HD2 PHE A 669 5.724 9.956 9.486 1.00 0.00 H new ATOM 0 HE1 PHE A 669 7.527 12.839 5.931 1.00 0.00 H new ATOM 0 HE2 PHE A 669 8.074 10.666 9.558 1.00 0.00 H new ATOM 0 HZ PHE A 669 8.982 12.107 7.780 1.00 0.00 H new ATOM 606 N ALA A 670 1.548 12.876 7.203 1.00 0.00 N ATOM 607 CA ALA A 670 1.174 14.116 6.548 1.00 0.00 C ATOM 608 C ALA A 670 0.745 15.168 7.570 1.00 0.00 C ATOM 609 O ALA A 670 0.787 16.365 7.289 1.00 0.00 O ATOM 610 CB ALA A 670 0.063 13.860 5.539 1.00 0.00 C ATOM 0 H ALA A 670 0.870 12.122 7.092 1.00 0.00 H new ATOM 0 HA ALA A 670 2.045 14.503 6.019 1.00 0.00 H new ATOM 0 HB1 ALA A 670 -0.210 14.797 5.053 1.00 0.00 H new ATOM 0 HB2 ALA A 670 0.410 13.150 4.788 1.00 0.00 H new ATOM 0 HB3 ALA A 670 -0.807 13.450 6.052 1.00 0.00 H new ATOM 616 N ILE A 671 0.342 14.719 8.761 1.00 0.00 N ATOM 617 CA ILE A 671 -0.080 15.637 9.813 1.00 0.00 C ATOM 618 C ILE A 671 1.118 16.270 10.483 1.00 0.00 C ATOM 619 O ILE A 671 1.239 17.493 10.555 1.00 0.00 O ATOM 620 CB ILE A 671 -0.914 14.934 10.899 1.00 0.00 C ATOM 621 CG1 ILE A 671 -1.873 13.916 10.278 1.00 0.00 C ATOM 622 CG2 ILE A 671 -1.674 15.964 11.717 1.00 0.00 C ATOM 623 CD1 ILE A 671 -2.809 13.272 11.279 1.00 0.00 C ATOM 0 H ILE A 671 0.300 13.732 9.017 1.00 0.00 H new ATOM 0 HA ILE A 671 -0.694 16.395 9.327 1.00 0.00 H new ATOM 0 HB ILE A 671 -0.238 14.392 11.561 1.00 0.00 H new ATOM 0 HG12 ILE A 671 -2.464 14.410 9.507 1.00 0.00 H new ATOM 0 HG13 ILE A 671 -1.292 13.137 9.784 1.00 0.00 H new ATOM 0 HG21 ILE A 671 -2.262 15.458 12.483 1.00 0.00 H new ATOM 0 HG22 ILE A 671 -0.968 16.645 12.192 1.00 0.00 H new ATOM 0 HG23 ILE A 671 -2.339 16.529 11.064 1.00 0.00 H new ATOM 0 HD11 ILE A 671 -3.458 12.563 10.766 1.00 0.00 H new ATOM 0 HD12 ILE A 671 -2.227 12.748 12.037 1.00 0.00 H new ATOM 0 HD13 ILE A 671 -3.417 14.041 11.756 1.00 0.00 H new ATOM 635 N ALA A 672 2.001 15.419 10.973 1.00 0.00 N ATOM 636 CA ALA A 672 3.204 15.863 11.645 1.00 0.00 C ATOM 637 C ALA A 672 3.898 16.955 10.852 1.00 0.00 C ATOM 638 O ALA A 672 4.032 18.087 11.309 1.00 0.00 O ATOM 639 CB ALA A 672 4.126 14.683 11.833 1.00 0.00 C ATOM 0 H ALA A 672 1.903 14.405 10.916 1.00 0.00 H new ATOM 0 HA ALA A 672 2.937 16.279 12.616 1.00 0.00 H new ATOM 0 HB1 ALA A 672 5.035 15.009 12.339 1.00 0.00 H new ATOM 0 HB2 ALA A 672 3.627 13.924 12.436 1.00 0.00 H new ATOM 0 HB3 ALA A 672 4.382 14.263 10.860 1.00 0.00 H new ATOM 645 N LYS A 673 4.327 16.604 9.653 1.00 0.00 N ATOM 646 CA LYS A 673 5.001 17.546 8.777 1.00 0.00 C ATOM 647 C LYS A 673 4.161 18.806 8.569 1.00 0.00 C ATOM 648 O LYS A 673 4.688 19.862 8.222 1.00 0.00 O ATOM 649 CB LYS A 673 5.302 16.888 7.431 1.00 0.00 C ATOM 650 CG LYS A 673 4.143 16.068 6.886 1.00 0.00 C ATOM 651 CD LYS A 673 3.508 16.731 5.674 1.00 0.00 C ATOM 652 CE LYS A 673 4.317 16.477 4.413 1.00 0.00 C ATOM 653 NZ LYS A 673 3.488 16.619 3.184 1.00 0.00 N ATOM 0 H LYS A 673 4.220 15.668 9.262 1.00 0.00 H new ATOM 0 HA LYS A 673 5.938 17.838 9.251 1.00 0.00 H new ATOM 0 HB2 LYS A 673 5.562 17.661 6.708 1.00 0.00 H new ATOM 0 HB3 LYS A 673 6.175 16.244 7.537 1.00 0.00 H new ATOM 0 HG2 LYS A 673 4.497 15.074 6.614 1.00 0.00 H new ATOM 0 HG3 LYS A 673 3.392 15.937 7.665 1.00 0.00 H new ATOM 0 HD2 LYS A 673 2.495 16.352 5.540 1.00 0.00 H new ATOM 0 HD3 LYS A 673 3.427 17.804 5.846 1.00 0.00 H new ATOM 0 HE2 LYS A 673 5.152 17.176 4.370 1.00 0.00 H new ATOM 0 HE3 LYS A 673 4.742 15.474 4.450 1.00 0.00 H new ATOM 0 HZ1 LYS A 673 4.076 16.438 2.346 1.00 0.00 H new ATOM 0 HZ2 LYS A 673 2.705 15.935 3.212 1.00 0.00 H new ATOM 0 HZ3 LYS A 673 3.103 17.584 3.135 1.00 0.00 H new ATOM 667 N PHE A 674 2.852 18.688 8.781 1.00 0.00 N ATOM 668 CA PHE A 674 1.947 19.820 8.614 1.00 0.00 C ATOM 669 C PHE A 674 2.161 20.860 9.711 1.00 0.00 C ATOM 670 O PHE A 674 2.328 22.046 9.430 1.00 0.00 O ATOM 671 CB PHE A 674 0.494 19.345 8.625 1.00 0.00 C ATOM 672 CG PHE A 674 -0.450 20.286 7.933 1.00 0.00 C ATOM 673 CD1 PHE A 674 -0.964 21.386 8.600 1.00 0.00 C ATOM 674 CD2 PHE A 674 -0.822 20.070 6.616 1.00 0.00 C ATOM 675 CE1 PHE A 674 -1.832 22.255 7.966 1.00 0.00 C ATOM 676 CE2 PHE A 674 -1.690 20.935 5.977 1.00 0.00 C ATOM 677 CZ PHE A 674 -2.196 22.029 6.653 1.00 0.00 C ATOM 0 H PHE A 674 2.396 17.822 9.068 1.00 0.00 H new ATOM 0 HA PHE A 674 2.164 20.284 7.652 1.00 0.00 H new ATOM 0 HB2 PHE A 674 0.436 18.368 8.146 1.00 0.00 H new ATOM 0 HB3 PHE A 674 0.171 19.213 9.658 1.00 0.00 H new ATOM 0 HD1 PHE A 674 -0.683 21.567 9.627 1.00 0.00 H new ATOM 0 HD2 PHE A 674 -0.429 19.217 6.083 1.00 0.00 H new ATOM 0 HE1 PHE A 674 -2.225 23.110 8.497 1.00 0.00 H new ATOM 0 HE2 PHE A 674 -1.973 20.756 4.950 1.00 0.00 H new ATOM 0 HZ PHE A 674 -2.875 22.706 6.156 1.00 0.00 H new ATOM 687 N VAL A 675 2.150 20.407 10.961 1.00 0.00 N ATOM 688 CA VAL A 675 2.340 21.301 12.098 1.00 0.00 C ATOM 689 C VAL A 675 3.811 21.382 12.492 1.00 0.00 C ATOM 690 O VAL A 675 4.335 22.463 12.760 1.00 0.00 O ATOM 691 CB VAL A 675 1.519 20.841 13.318 1.00 0.00 C ATOM 692 CG1 VAL A 675 1.579 21.881 14.426 1.00 0.00 C ATOM 693 CG2 VAL A 675 0.077 20.557 12.918 1.00 0.00 C ATOM 0 H VAL A 675 2.012 19.428 11.212 1.00 0.00 H new ATOM 0 HA VAL A 675 1.994 22.287 11.787 1.00 0.00 H new ATOM 0 HB VAL A 675 1.954 19.916 13.697 1.00 0.00 H new ATOM 0 HG11 VAL A 675 0.993 21.538 15.279 1.00 0.00 H new ATOM 0 HG12 VAL A 675 2.615 22.027 14.732 1.00 0.00 H new ATOM 0 HG13 VAL A 675 1.172 22.824 14.062 1.00 0.00 H new ATOM 0 HG21 VAL A 675 -0.486 20.233 13.793 1.00 0.00 H new ATOM 0 HG22 VAL A 675 -0.373 21.463 12.511 1.00 0.00 H new ATOM 0 HG23 VAL A 675 0.057 19.771 12.163 1.00 0.00 H new ATOM 703 N PHE A 676 4.469 20.230 12.523 1.00 0.00 N ATOM 704 CA PHE A 676 5.882 20.159 12.881 1.00 0.00 C ATOM 705 C PHE A 676 6.614 19.148 12.003 1.00 0.00 C ATOM 706 O PHE A 676 7.072 19.539 10.909 1.00 0.00 O ATOM 707 CB PHE A 676 6.052 19.785 14.359 1.00 0.00 C ATOM 708 CG PHE A 676 4.875 19.057 14.951 1.00 0.00 C ATOM 709 CD1 PHE A 676 4.295 17.985 14.288 1.00 0.00 C ATOM 710 CD2 PHE A 676 4.351 19.448 16.173 1.00 0.00 C ATOM 711 CE1 PHE A 676 3.212 17.318 14.838 1.00 0.00 C ATOM 712 CE2 PHE A 676 3.271 18.786 16.724 1.00 0.00 C ATOM 713 CZ PHE A 676 2.701 17.720 16.056 1.00 0.00 C ATOM 714 OXT PHE A 676 6.722 17.975 12.416 1.00 0.00 O ATOM 0 H PHE A 676 4.046 19.328 12.304 1.00 0.00 H new ATOM 0 HA PHE A 676 6.316 21.145 12.717 1.00 0.00 H new ATOM 0 HB2 PHE A 676 6.940 19.162 14.465 1.00 0.00 H new ATOM 0 HB3 PHE A 676 6.229 20.694 14.934 1.00 0.00 H new ATOM 0 HD1 PHE A 676 4.691 17.668 13.335 1.00 0.00 H new ATOM 0 HD2 PHE A 676 4.792 20.280 16.701 1.00 0.00 H new ATOM 0 HE1 PHE A 676 2.768 16.484 14.314 1.00 0.00 H new ATOM 0 HE2 PHE A 676 2.873 19.102 17.677 1.00 0.00 H new ATOM 0 HZ PHE A 676 1.857 17.202 16.486 1.00 0.00 H new