USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 205 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 Single : A 665 SER OG : rot 180:sc= 0 USER MOD Single : A 667 LYS NZ :NH3+ -174:sc= -1.38! (180deg=-1.59!) USER MOD Single : A 668 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 671 SER OG : rot 180:sc= 0 USER MOD Single : A 674 SER OG : rot 180:sc= -0.0855 USER MOD Single : A 676 THR OG1 : rot 180:sc= 0 USER MOD Single : A 677 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 681 TYR OH : rot 180:sc= 0 USER MOD Single : A 683 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 52 N LEU A 660 26.018 -27.759 -8.856 1.00 0.00 N ATOM 53 CA LEU A 660 27.241 -27.217 -9.518 1.00 0.00 C ATOM 54 C LEU A 660 27.020 -27.101 -11.025 1.00 0.00 C ATOM 55 O LEU A 660 27.639 -26.300 -11.698 1.00 0.00 O ATOM 56 CB LEU A 660 28.338 -28.236 -9.216 1.00 0.00 C ATOM 57 CG LEU A 660 28.562 -28.313 -7.705 1.00 0.00 C ATOM 58 CD1 LEU A 660 29.511 -29.469 -7.387 1.00 0.00 C ATOM 59 CD2 LEU A 660 29.175 -27.000 -7.213 1.00 0.00 C ATOM 0 HA LEU A 660 27.498 -26.221 -9.158 1.00 0.00 H new ATOM 0 HB2 LEU A 660 28.056 -29.215 -9.603 1.00 0.00 H new ATOM 0 HB3 LEU A 660 29.263 -27.950 -9.717 1.00 0.00 H new ATOM 0 HG LEU A 660 27.608 -28.479 -7.205 1.00 0.00 H new ATOM 0 HD11 LEU A 660 29.670 -29.523 -6.310 1.00 0.00 H new ATOM 0 HD12 LEU A 660 29.075 -30.405 -7.737 1.00 0.00 H new ATOM 0 HD13 LEU A 660 30.465 -29.304 -7.887 1.00 0.00 H new ATOM 0 HD21 LEU A 660 29.335 -27.054 -6.136 1.00 0.00 H new ATOM 0 HD22 LEU A 660 30.129 -26.834 -7.714 1.00 0.00 H new ATOM 0 HD23 LEU A 660 28.498 -26.176 -7.438 1.00 0.00 H new ATOM 71 N LEU A 661 26.141 -27.898 -11.552 1.00 0.00 N ATOM 72 CA LEU A 661 25.861 -27.854 -13.013 1.00 0.00 C ATOM 73 C LEU A 661 25.060 -26.613 -13.360 1.00 0.00 C ATOM 74 O LEU A 661 25.388 -25.859 -14.256 1.00 0.00 O ATOM 75 CB LEU A 661 25.049 -29.110 -13.290 1.00 0.00 C ATOM 76 CG LEU A 661 26.012 -30.269 -13.533 1.00 0.00 C ATOM 77 CD1 LEU A 661 25.689 -31.410 -12.576 1.00 0.00 C ATOM 78 CD2 LEU A 661 25.867 -30.747 -14.976 1.00 0.00 C ATOM 0 H LEU A 661 25.598 -28.586 -11.030 1.00 0.00 H new ATOM 0 HA LEU A 661 26.773 -27.815 -13.609 1.00 0.00 H new ATOM 0 HB2 LEU A 661 24.396 -29.332 -12.446 1.00 0.00 H new ATOM 0 HB3 LEU A 661 24.408 -28.962 -14.159 1.00 0.00 H new ATOM 0 HG LEU A 661 27.036 -29.939 -13.361 1.00 0.00 H new ATOM 0 HD11 LEU A 661 26.377 -32.237 -12.750 1.00 0.00 H new ATOM 0 HD12 LEU A 661 25.792 -31.063 -11.548 1.00 0.00 H new ATOM 0 HD13 LEU A 661 24.666 -31.747 -12.744 1.00 0.00 H new ATOM 0 HD21 LEU A 661 26.553 -31.575 -15.156 1.00 0.00 H new ATOM 0 HD22 LEU A 661 24.843 -31.080 -15.148 1.00 0.00 H new ATOM 0 HD23 LEU A 661 26.101 -29.928 -15.656 1.00 0.00 H new ATOM 90 N ALA A 662 24.013 -26.410 -12.640 1.00 0.00 N ATOM 91 CA ALA A 662 23.142 -25.229 -12.872 1.00 0.00 C ATOM 92 C ALA A 662 23.929 -23.952 -12.607 1.00 0.00 C ATOM 93 O ALA A 662 23.968 -23.449 -11.501 1.00 0.00 O ATOM 94 CB ALA A 662 22.010 -25.372 -11.858 1.00 0.00 C ATOM 0 H ALA A 662 23.710 -27.021 -11.882 1.00 0.00 H new ATOM 0 HA ALA A 662 22.770 -25.177 -13.895 1.00 0.00 H new ATOM 0 HB1 ALA A 662 21.319 -24.535 -11.963 1.00 0.00 H new ATOM 0 HB2 ALA A 662 21.478 -26.307 -12.036 1.00 0.00 H new ATOM 0 HB3 ALA A 662 22.423 -25.376 -10.849 1.00 0.00 H new ATOM 100 N LEU A 663 24.556 -23.430 -13.615 1.00 0.00 N ATOM 101 CA LEU A 663 25.350 -22.189 -13.436 1.00 0.00 C ATOM 102 C LEU A 663 24.446 -20.986 -13.174 1.00 0.00 C ATOM 103 O LEU A 663 24.908 -19.935 -12.774 1.00 0.00 O ATOM 104 CB LEU A 663 26.166 -22.047 -14.713 1.00 0.00 C ATOM 105 CG LEU A 663 27.458 -22.846 -14.522 1.00 0.00 C ATOM 106 CD1 LEU A 663 27.728 -23.712 -15.746 1.00 0.00 C ATOM 107 CD2 LEU A 663 28.627 -21.887 -14.300 1.00 0.00 C ATOM 0 H LEU A 663 24.554 -23.810 -14.561 1.00 0.00 H new ATOM 0 HA LEU A 663 26.003 -22.238 -12.565 1.00 0.00 H new ATOM 0 HB2 LEU A 663 25.606 -22.422 -15.570 1.00 0.00 H new ATOM 0 HB3 LEU A 663 26.389 -20.999 -14.912 1.00 0.00 H new ATOM 0 HG LEU A 663 27.349 -23.492 -13.651 1.00 0.00 H new ATOM 0 HD11 LEU A 663 28.649 -24.275 -15.597 1.00 0.00 H new ATOM 0 HD12 LEU A 663 26.899 -24.405 -15.892 1.00 0.00 H new ATOM 0 HD13 LEU A 663 27.829 -23.077 -16.626 1.00 0.00 H new ATOM 0 HD21 LEU A 663 29.545 -22.458 -14.164 1.00 0.00 H new ATOM 0 HD22 LEU A 663 28.731 -21.233 -15.166 1.00 0.00 H new ATOM 0 HD23 LEU A 663 28.440 -21.285 -13.411 1.00 0.00 H new ATOM 119 N ASP A 664 23.160 -21.137 -13.342 1.00 0.00 N ATOM 120 CA ASP A 664 22.244 -20.001 -13.037 1.00 0.00 C ATOM 121 C ASP A 664 22.387 -19.650 -11.552 1.00 0.00 C ATOM 122 O ASP A 664 22.087 -18.553 -11.126 1.00 0.00 O ATOM 123 CB ASP A 664 20.835 -20.514 -13.347 1.00 0.00 C ATOM 124 CG ASP A 664 20.547 -21.768 -12.518 1.00 0.00 C ATOM 125 OD1 ASP A 664 20.288 -21.626 -11.335 1.00 0.00 O ATOM 126 OD2 ASP A 664 20.591 -22.850 -13.081 1.00 0.00 O ATOM 0 H ASP A 664 22.708 -21.989 -13.674 1.00 0.00 H new ATOM 0 HA ASP A 664 22.463 -19.105 -13.617 1.00 0.00 H new ATOM 0 HB2 ASP A 664 20.099 -19.742 -13.123 1.00 0.00 H new ATOM 0 HB3 ASP A 664 20.746 -20.741 -14.409 1.00 0.00 H new ATOM 131 N SER A 665 22.863 -20.585 -10.769 1.00 0.00 N ATOM 132 CA SER A 665 23.062 -20.333 -9.313 1.00 0.00 C ATOM 133 C SER A 665 24.505 -19.872 -9.052 1.00 0.00 C ATOM 134 O SER A 665 24.809 -19.321 -8.013 1.00 0.00 O ATOM 135 CB SER A 665 22.798 -21.678 -8.638 1.00 0.00 C ATOM 136 OG SER A 665 21.485 -21.680 -8.093 1.00 0.00 O ATOM 0 H SER A 665 23.124 -21.520 -11.081 1.00 0.00 H new ATOM 0 HA SER A 665 22.403 -19.552 -8.933 1.00 0.00 H new ATOM 0 HB2 SER A 665 22.906 -22.488 -9.360 1.00 0.00 H new ATOM 0 HB3 SER A 665 23.531 -21.853 -7.851 1.00 0.00 H new ATOM 0 HG SER A 665 21.312 -22.542 -7.661 1.00 0.00 H new ATOM 142 N TRP A 666 25.390 -20.085 -9.995 1.00 0.00 N ATOM 143 CA TRP A 666 26.810 -19.653 -9.821 1.00 0.00 C ATOM 144 C TRP A 666 26.907 -18.128 -9.882 1.00 0.00 C ATOM 145 O TRP A 666 27.712 -17.523 -9.202 1.00 0.00 O ATOM 146 CB TRP A 666 27.562 -20.250 -11.005 1.00 0.00 C ATOM 147 CG TRP A 666 28.021 -21.627 -10.706 1.00 0.00 C ATOM 148 CD1 TRP A 666 27.305 -22.754 -10.860 1.00 0.00 C ATOM 149 CD2 TRP A 666 29.308 -22.021 -10.220 1.00 0.00 C ATOM 150 NE1 TRP A 666 28.099 -23.834 -10.522 1.00 0.00 N ATOM 151 CE2 TRP A 666 29.351 -23.424 -10.101 1.00 0.00 C ATOM 152 CE3 TRP A 666 30.427 -21.279 -9.881 1.00 0.00 C ATOM 153 CZ2 TRP A 666 30.499 -24.077 -9.651 1.00 0.00 C ATOM 154 CZ3 TRP A 666 31.592 -21.919 -9.421 1.00 0.00 C ATOM 155 CH2 TRP A 666 31.627 -23.320 -9.306 1.00 0.00 C ATOM 0 H TRP A 666 25.187 -20.543 -10.884 1.00 0.00 H new ATOM 0 HA TRP A 666 27.214 -19.978 -8.862 1.00 0.00 H new ATOM 0 HB2 TRP A 666 26.915 -20.261 -11.882 1.00 0.00 H new ATOM 0 HB3 TRP A 666 28.419 -19.623 -11.249 1.00 0.00 H new ATOM 0 HD1 TRP A 666 26.279 -22.807 -11.193 1.00 0.00 H new ATOM 0 HE1 TRP A 666 27.800 -24.808 -10.576 1.00 0.00 H new ATOM 0 HE3 TRP A 666 30.405 -20.203 -9.970 1.00 0.00 H new ATOM 0 HZ2 TRP A 666 30.518 -25.154 -9.569 1.00 0.00 H new ATOM 0 HZ3 TRP A 666 32.460 -21.334 -9.156 1.00 0.00 H new ATOM 0 HH2 TRP A 666 32.521 -23.812 -8.953 1.00 0.00 H new ATOM 166 N LYS A 667 26.095 -17.500 -10.696 1.00 0.00 N ATOM 167 CA LYS A 667 26.136 -16.009 -10.808 1.00 0.00 C ATOM 168 C LYS A 667 26.095 -15.358 -9.424 1.00 0.00 C ATOM 169 O LYS A 667 26.807 -14.410 -9.154 1.00 0.00 O ATOM 170 CB LYS A 667 24.888 -15.626 -11.613 1.00 0.00 C ATOM 171 CG LYS A 667 23.645 -16.249 -10.981 1.00 0.00 C ATOM 172 CD LYS A 667 22.422 -15.947 -11.853 1.00 0.00 C ATOM 173 CE LYS A 667 22.585 -16.619 -13.218 1.00 0.00 C ATOM 174 NZ LYS A 667 21.238 -17.165 -13.542 1.00 0.00 N ATOM 0 H LYS A 667 25.403 -17.957 -11.290 1.00 0.00 H new ATOM 0 HA LYS A 667 27.053 -15.669 -11.288 1.00 0.00 H new ATOM 0 HB2 LYS A 667 24.785 -14.541 -11.645 1.00 0.00 H new ATOM 0 HB3 LYS A 667 24.991 -15.967 -12.643 1.00 0.00 H new ATOM 0 HG2 LYS A 667 23.776 -17.326 -10.881 1.00 0.00 H new ATOM 0 HG3 LYS A 667 23.496 -15.851 -9.977 1.00 0.00 H new ATOM 0 HD2 LYS A 667 21.517 -16.308 -11.365 1.00 0.00 H new ATOM 0 HD3 LYS A 667 22.309 -14.870 -11.978 1.00 0.00 H new ATOM 0 HE2 LYS A 667 22.913 -15.905 -13.973 1.00 0.00 H new ATOM 0 HE3 LYS A 667 23.333 -17.411 -13.181 1.00 0.00 H new ATOM 0 HZ1 LYS A 667 21.292 -17.728 -14.415 1.00 0.00 H new ATOM 0 HZ2 LYS A 667 20.911 -17.768 -12.761 1.00 0.00 H new ATOM 0 HZ3 LYS A 667 20.569 -16.381 -13.677 1.00 0.00 H new ATOM 188 N ASN A 668 25.290 -15.878 -8.535 1.00 0.00 N ATOM 189 CA ASN A 668 25.235 -15.304 -7.162 1.00 0.00 C ATOM 190 C ASN A 668 26.585 -15.531 -6.484 1.00 0.00 C ATOM 191 O ASN A 668 26.998 -14.773 -5.628 1.00 0.00 O ATOM 192 CB ASN A 668 24.118 -16.059 -6.439 1.00 0.00 C ATOM 193 CG ASN A 668 22.823 -15.248 -6.510 1.00 0.00 C ATOM 194 OD1 ASN A 668 22.584 -14.390 -5.682 1.00 0.00 O ATOM 195 ND2 ASN A 668 21.972 -15.483 -7.470 1.00 0.00 N ATOM 0 H ASN A 668 24.671 -16.672 -8.701 1.00 0.00 H new ATOM 0 HA ASN A 668 25.036 -14.232 -7.156 1.00 0.00 H new ATOM 0 HB2 ASN A 668 23.972 -17.038 -6.896 1.00 0.00 H new ATOM 0 HB3 ASN A 668 24.395 -16.231 -5.399 1.00 0.00 H new ATOM 0 HD21 ASN A 668 21.106 -14.947 -7.526 1.00 0.00 H new ATOM 0 HD22 ASN A 668 22.173 -16.203 -8.164 1.00 0.00 H new ATOM 202 N LEU A 669 27.285 -16.559 -6.883 1.00 0.00 N ATOM 203 CA LEU A 669 28.620 -16.814 -6.278 1.00 0.00 C ATOM 204 C LEU A 669 29.662 -15.935 -6.973 1.00 0.00 C ATOM 205 O LEU A 669 30.591 -15.454 -6.355 1.00 0.00 O ATOM 206 CB LEU A 669 28.900 -18.291 -6.535 1.00 0.00 C ATOM 207 CG LEU A 669 30.120 -18.715 -5.722 1.00 0.00 C ATOM 208 CD1 LEU A 669 29.907 -20.130 -5.193 1.00 0.00 C ATOM 209 CD2 LEU A 669 31.361 -18.677 -6.614 1.00 0.00 C ATOM 0 H LEU A 669 26.992 -17.227 -7.596 1.00 0.00 H new ATOM 0 HA LEU A 669 28.654 -16.584 -5.213 1.00 0.00 H new ATOM 0 HB2 LEU A 669 28.035 -18.892 -6.256 1.00 0.00 H new ATOM 0 HB3 LEU A 669 29.078 -18.461 -7.597 1.00 0.00 H new ATOM 0 HG LEU A 669 30.259 -18.033 -4.883 1.00 0.00 H new ATOM 0 HD11 LEU A 669 30.777 -20.436 -4.612 1.00 0.00 H new ATOM 0 HD12 LEU A 669 29.021 -20.152 -4.559 1.00 0.00 H new ATOM 0 HD13 LEU A 669 29.771 -20.815 -6.030 1.00 0.00 H new ATOM 0 HD21 LEU A 669 32.234 -18.979 -6.036 1.00 0.00 H new ATOM 0 HD22 LEU A 669 31.227 -19.360 -7.453 1.00 0.00 H new ATOM 0 HD23 LEU A 669 31.508 -17.665 -6.990 1.00 0.00 H new ATOM 221 N TRP A 670 29.501 -15.705 -8.254 1.00 0.00 N ATOM 222 CA TRP A 670 30.470 -14.836 -8.981 1.00 0.00 C ATOM 223 C TRP A 670 30.446 -13.446 -8.350 1.00 0.00 C ATOM 224 O TRP A 670 31.447 -12.757 -8.296 1.00 0.00 O ATOM 225 CB TRP A 670 29.976 -14.792 -10.422 1.00 0.00 C ATOM 226 CG TRP A 670 30.403 -16.018 -11.175 1.00 0.00 C ATOM 227 CD1 TRP A 670 29.984 -16.311 -12.422 1.00 0.00 C ATOM 228 CD2 TRP A 670 31.303 -17.109 -10.781 1.00 0.00 C ATOM 229 NE1 TRP A 670 30.560 -17.497 -12.830 1.00 0.00 N ATOM 230 CE2 TRP A 670 31.380 -18.029 -11.858 1.00 0.00 C ATOM 231 CE3 TRP A 670 32.052 -17.395 -9.620 1.00 0.00 C ATOM 232 CZ2 TRP A 670 32.165 -19.179 -11.786 1.00 0.00 C ATOM 233 CZ3 TRP A 670 32.843 -18.554 -9.549 1.00 0.00 C ATOM 234 CH2 TRP A 670 32.899 -19.442 -10.629 1.00 0.00 C ATOM 0 H TRP A 670 28.743 -16.081 -8.823 1.00 0.00 H new ATOM 0 HA TRP A 670 31.495 -15.205 -8.935 1.00 0.00 H new ATOM 0 HB2 TRP A 670 28.889 -14.713 -10.435 1.00 0.00 H new ATOM 0 HB3 TRP A 670 30.366 -13.903 -10.917 1.00 0.00 H new ATOM 0 HD1 TRP A 670 29.304 -15.712 -13.010 1.00 0.00 H new ATOM 0 HE1 TRP A 670 30.399 -17.928 -13.740 1.00 0.00 H new ATOM 0 HE3 TRP A 670 32.017 -16.718 -8.779 1.00 0.00 H new ATOM 0 HZ2 TRP A 670 32.205 -19.862 -12.621 1.00 0.00 H new ATOM 0 HZ3 TRP A 670 33.412 -18.761 -8.655 1.00 0.00 H new ATOM 0 HH2 TRP A 670 33.510 -20.330 -10.567 1.00 0.00 H new ATOM 245 N SER A 671 29.307 -13.037 -7.860 1.00 0.00 N ATOM 246 CA SER A 671 29.199 -11.702 -7.213 1.00 0.00 C ATOM 247 C SER A 671 30.030 -11.684 -5.934 1.00 0.00 C ATOM 248 O SER A 671 30.544 -10.666 -5.512 1.00 0.00 O ATOM 249 CB SER A 671 27.716 -11.569 -6.864 1.00 0.00 C ATOM 250 OG SER A 671 27.470 -10.264 -6.355 1.00 0.00 O ATOM 0 H SER A 671 28.441 -13.576 -7.881 1.00 0.00 H new ATOM 0 HA SER A 671 29.555 -10.894 -7.852 1.00 0.00 H new ATOM 0 HB2 SER A 671 27.105 -11.748 -7.748 1.00 0.00 H new ATOM 0 HB3 SER A 671 27.435 -12.319 -6.125 1.00 0.00 H new ATOM 0 HG SER A 671 26.520 -10.174 -6.131 1.00 0.00 H new ATOM 256 N TRP A 672 30.140 -12.826 -5.306 1.00 0.00 N ATOM 257 CA TRP A 672 30.906 -12.936 -4.033 1.00 0.00 C ATOM 258 C TRP A 672 32.405 -12.779 -4.299 1.00 0.00 C ATOM 259 O TRP A 672 33.080 -11.966 -3.701 1.00 0.00 O ATOM 260 CB TRP A 672 30.606 -14.354 -3.534 1.00 0.00 C ATOM 261 CG TRP A 672 30.195 -14.320 -2.101 1.00 0.00 C ATOM 262 CD1 TRP A 672 29.094 -13.702 -1.625 1.00 0.00 C ATOM 263 CD2 TRP A 672 30.854 -14.929 -0.957 1.00 0.00 C ATOM 264 NE1 TRP A 672 29.039 -13.882 -0.253 1.00 0.00 N ATOM 265 CE2 TRP A 672 30.104 -14.634 0.206 1.00 0.00 C ATOM 266 CE3 TRP A 672 32.022 -15.699 -0.817 1.00 0.00 C ATOM 267 CZ2 TRP A 672 30.499 -15.086 1.465 1.00 0.00 C ATOM 268 CZ3 TRP A 672 32.422 -16.157 0.449 1.00 0.00 C ATOM 269 CH2 TRP A 672 31.663 -15.850 1.588 1.00 0.00 C ATOM 0 H TRP A 672 29.724 -13.700 -5.628 1.00 0.00 H new ATOM 0 HA TRP A 672 30.629 -12.167 -3.311 1.00 0.00 H new ATOM 0 HB2 TRP A 672 29.814 -14.799 -4.136 1.00 0.00 H new ATOM 0 HB3 TRP A 672 31.488 -14.983 -3.652 1.00 0.00 H new ATOM 0 HD1 TRP A 672 28.374 -13.157 -2.217 1.00 0.00 H new ATOM 0 HE1 TRP A 672 28.303 -13.506 0.345 1.00 0.00 H new ATOM 0 HE3 TRP A 672 32.615 -15.939 -1.687 1.00 0.00 H new ATOM 0 HZ2 TRP A 672 29.910 -14.847 2.338 1.00 0.00 H new ATOM 0 HZ3 TRP A 672 33.320 -16.749 0.546 1.00 0.00 H new ATOM 0 HH2 TRP A 672 31.978 -16.204 2.559 1.00 0.00 H new ATOM 300 N SER A 674 34.947 -11.272 -6.184 1.00 0.00 N ATOM 301 CA SER A 674 35.199 -10.148 -7.135 1.00 0.00 C ATOM 302 C SER A 674 36.575 -10.307 -7.791 1.00 0.00 C ATOM 303 O SER A 674 37.291 -9.347 -7.996 1.00 0.00 O ATOM 304 CB SER A 674 35.159 -8.886 -6.275 1.00 0.00 C ATOM 305 OG SER A 674 35.092 -7.745 -7.119 1.00 0.00 O ATOM 0 HA SER A 674 34.465 -10.117 -7.940 1.00 0.00 H new ATOM 0 HB2 SER A 674 34.296 -8.912 -5.610 1.00 0.00 H new ATOM 0 HB3 SER A 674 36.046 -8.834 -5.644 1.00 0.00 H new ATOM 0 HG SER A 674 35.065 -6.933 -6.570 1.00 0.00 H new ATOM 311 N ILE A 675 36.941 -11.515 -8.125 1.00 0.00 N ATOM 312 CA ILE A 675 38.257 -11.760 -8.773 1.00 0.00 C ATOM 313 C ILE A 675 38.372 -10.959 -10.056 1.00 0.00 C ATOM 314 O ILE A 675 39.379 -10.335 -10.321 1.00 0.00 O ATOM 315 CB ILE A 675 38.227 -13.255 -9.067 1.00 0.00 C ATOM 316 CG1 ILE A 675 38.426 -14.008 -7.759 1.00 0.00 C ATOM 317 CG2 ILE A 675 39.320 -13.631 -10.072 1.00 0.00 C ATOM 318 CD1 ILE A 675 39.691 -13.496 -7.083 1.00 0.00 C ATOM 0 H ILE A 675 36.376 -12.351 -7.974 1.00 0.00 H new ATOM 0 HA ILE A 675 39.105 -11.465 -8.156 1.00 0.00 H new ATOM 0 HB ILE A 675 37.266 -13.523 -9.507 1.00 0.00 H new ATOM 0 HG12 ILE A 675 37.565 -13.864 -7.106 1.00 0.00 H new ATOM 0 HG13 ILE A 675 38.507 -15.078 -7.949 1.00 0.00 H new ATOM 0 HG21 ILE A 675 39.281 -14.703 -10.268 1.00 0.00 H new ATOM 0 HG22 ILE A 675 39.162 -13.086 -11.003 1.00 0.00 H new ATOM 0 HG23 ILE A 675 40.296 -13.372 -9.662 1.00 0.00 H new ATOM 0 HD11 ILE A 675 39.843 -14.029 -6.144 1.00 0.00 H new ATOM 0 HD12 ILE A 675 40.546 -13.663 -7.738 1.00 0.00 H new ATOM 0 HD13 ILE A 675 39.590 -12.429 -6.882 1.00 0.00 H new ATOM 330 N THR A 676 37.355 -10.980 -10.864 1.00 0.00 N ATOM 331 CA THR A 676 37.411 -10.225 -12.142 1.00 0.00 C ATOM 332 C THR A 676 37.894 -8.791 -11.875 1.00 0.00 C ATOM 333 O THR A 676 38.384 -8.108 -12.751 1.00 0.00 O ATOM 334 CB THR A 676 35.969 -10.220 -12.648 1.00 0.00 C ATOM 335 OG1 THR A 676 35.918 -9.614 -13.932 1.00 0.00 O ATOM 336 CG2 THR A 676 35.082 -9.442 -11.673 1.00 0.00 C ATOM 0 H THR A 676 36.486 -11.487 -10.696 1.00 0.00 H new ATOM 0 HA THR A 676 38.097 -10.666 -12.865 1.00 0.00 H new ATOM 0 HB THR A 676 35.608 -11.246 -12.719 1.00 0.00 H new ATOM 0 HG1 THR A 676 34.993 -9.613 -14.257 1.00 0.00 H new ATOM 0 HG21 THR A 676 34.055 -9.441 -12.037 1.00 0.00 H new ATOM 0 HG22 THR A 676 35.118 -9.915 -10.692 1.00 0.00 H new ATOM 0 HG23 THR A 676 35.440 -8.416 -11.595 1.00 0.00 H new ATOM 344 N ASN A 677 37.780 -8.362 -10.645 1.00 0.00 N ATOM 345 CA ASN A 677 38.255 -7.001 -10.265 1.00 0.00 C ATOM 346 C ASN A 677 39.764 -7.042 -10.038 1.00 0.00 C ATOM 347 O ASN A 677 40.480 -6.107 -10.332 1.00 0.00 O ATOM 348 CB ASN A 677 37.525 -6.675 -8.961 1.00 0.00 C ATOM 349 CG ASN A 677 37.579 -5.168 -8.709 1.00 0.00 C ATOM 350 OD1 ASN A 677 36.817 -4.416 -9.284 1.00 0.00 O ATOM 351 ND2 ASN A 677 38.455 -4.690 -7.866 1.00 0.00 N ATOM 0 H ASN A 677 37.374 -8.903 -9.881 1.00 0.00 H new ATOM 0 HA ASN A 677 38.057 -6.253 -11.033 1.00 0.00 H new ATOM 0 HB2 ASN A 677 36.489 -7.008 -9.019 1.00 0.00 H new ATOM 0 HB3 ASN A 677 37.986 -7.210 -8.130 1.00 0.00 H new ATOM 0 HD21 ASN A 677 38.499 -3.686 -7.691 1.00 0.00 H new ATOM 0 HD22 ASN A 677 39.095 -5.321 -7.383 1.00 0.00 H new ATOM 358 N TRP A 678 40.247 -8.136 -9.513 1.00 0.00 N ATOM 359 CA TRP A 678 41.694 -8.276 -9.256 1.00 0.00 C ATOM 360 C TRP A 678 42.418 -8.700 -10.536 1.00 0.00 C ATOM 361 O TRP A 678 43.581 -8.406 -10.732 1.00 0.00 O ATOM 362 CB TRP A 678 41.780 -9.345 -8.167 1.00 0.00 C ATOM 363 CG TRP A 678 42.332 -10.601 -8.730 1.00 0.00 C ATOM 364 CD1 TRP A 678 41.625 -11.624 -9.210 1.00 0.00 C ATOM 365 CD2 TRP A 678 43.704 -10.940 -8.882 1.00 0.00 C ATOM 366 NE1 TRP A 678 42.505 -12.614 -9.630 1.00 0.00 N ATOM 367 CE2 TRP A 678 43.817 -12.221 -9.448 1.00 0.00 C ATOM 368 CE3 TRP A 678 44.838 -10.239 -8.566 1.00 0.00 C ATOM 369 CZ2 TRP A 678 45.065 -12.795 -9.692 1.00 0.00 C ATOM 370 CZ3 TRP A 678 46.108 -10.788 -8.803 1.00 0.00 C ATOM 371 CH2 TRP A 678 46.222 -12.072 -9.366 1.00 0.00 C ATOM 0 H TRP A 678 39.685 -8.946 -9.250 1.00 0.00 H new ATOM 0 HA TRP A 678 42.169 -7.347 -8.942 1.00 0.00 H new ATOM 0 HB2 TRP A 678 42.412 -8.994 -7.351 1.00 0.00 H new ATOM 0 HB3 TRP A 678 40.791 -9.529 -7.748 1.00 0.00 H new ATOM 0 HD1 TRP A 678 40.548 -11.675 -9.264 1.00 0.00 H new ATOM 0 HE1 TRP A 678 42.220 -13.512 -10.021 1.00 0.00 H new ATOM 0 HE3 TRP A 678 44.754 -9.254 -8.130 1.00 0.00 H new ATOM 0 HZ2 TRP A 678 45.139 -13.781 -10.125 1.00 0.00 H new ATOM 0 HZ3 TRP A 678 46.996 -10.226 -8.554 1.00 0.00 H new ATOM 0 HH2 TRP A 678 47.197 -12.500 -9.547 1.00 0.00 H new ATOM 382 N LEU A 679 41.731 -9.386 -11.408 1.00 0.00 N ATOM 383 CA LEU A 679 42.366 -9.831 -12.680 1.00 0.00 C ATOM 384 C LEU A 679 42.451 -8.669 -13.673 1.00 0.00 C ATOM 385 O LEU A 679 43.207 -8.708 -14.623 1.00 0.00 O ATOM 386 CB LEU A 679 41.458 -10.924 -13.223 1.00 0.00 C ATOM 387 CG LEU A 679 41.898 -12.282 -12.677 1.00 0.00 C ATOM 388 CD1 LEU A 679 41.227 -13.366 -13.491 1.00 0.00 C ATOM 389 CD2 LEU A 679 43.416 -12.453 -12.798 1.00 0.00 C ATOM 0 H LEU A 679 40.755 -9.658 -11.294 1.00 0.00 H new ATOM 0 HA LEU A 679 43.384 -10.188 -12.520 1.00 0.00 H new ATOM 0 HB2 LEU A 679 40.425 -10.725 -12.939 1.00 0.00 H new ATOM 0 HB3 LEU A 679 41.494 -10.931 -14.312 1.00 0.00 H new ATOM 0 HG LEU A 679 41.618 -12.347 -11.625 1.00 0.00 H new ATOM 0 HD11 LEU A 679 41.530 -14.343 -13.115 1.00 0.00 H new ATOM 0 HD12 LEU A 679 40.145 -13.265 -13.409 1.00 0.00 H new ATOM 0 HD13 LEU A 679 41.522 -13.272 -14.536 1.00 0.00 H new ATOM 0 HD21 LEU A 679 43.705 -13.427 -12.403 1.00 0.00 H new ATOM 0 HD22 LEU A 679 43.707 -12.386 -13.846 1.00 0.00 H new ATOM 0 HD23 LEU A 679 43.917 -11.668 -12.231 1.00 0.00 H new ATOM 401 N TRP A 680 41.679 -7.636 -13.466 1.00 0.00 N ATOM 402 CA TRP A 680 41.720 -6.475 -14.401 1.00 0.00 C ATOM 403 C TRP A 680 43.067 -5.747 -14.276 1.00 0.00 C ATOM 404 O TRP A 680 43.496 -5.053 -15.177 1.00 0.00 O ATOM 405 CB TRP A 680 40.524 -5.595 -13.983 1.00 0.00 C ATOM 406 CG TRP A 680 40.968 -4.231 -13.550 1.00 0.00 C ATOM 407 CD1 TRP A 680 40.906 -3.768 -12.283 1.00 0.00 C ATOM 408 CD2 TRP A 680 41.522 -3.149 -14.355 1.00 0.00 C ATOM 409 NE1 TRP A 680 41.388 -2.476 -12.254 1.00 0.00 N ATOM 410 CE2 TRP A 680 41.784 -2.047 -13.506 1.00 0.00 C ATOM 411 CE3 TRP A 680 41.823 -3.017 -15.724 1.00 0.00 C ATOM 412 CZ2 TRP A 680 42.323 -0.858 -13.996 1.00 0.00 C ATOM 413 CZ3 TRP A 680 42.366 -1.821 -16.220 1.00 0.00 C ATOM 414 CH2 TRP A 680 42.616 -0.744 -15.357 1.00 0.00 C ATOM 0 H TRP A 680 41.022 -7.546 -12.691 1.00 0.00 H new ATOM 0 HA TRP A 680 41.641 -6.760 -15.450 1.00 0.00 H new ATOM 0 HB2 TRP A 680 39.829 -5.504 -14.818 1.00 0.00 H new ATOM 0 HB3 TRP A 680 39.983 -6.078 -13.169 1.00 0.00 H new ATOM 0 HD1 TRP A 680 40.539 -4.320 -11.431 1.00 0.00 H new ATOM 0 HE1 TRP A 680 41.445 -1.906 -11.410 1.00 0.00 H new ATOM 0 HE3 TRP A 680 41.635 -3.841 -16.397 1.00 0.00 H new ATOM 0 HZ2 TRP A 680 42.513 -0.031 -13.328 1.00 0.00 H new ATOM 0 HZ3 TRP A 680 42.592 -1.730 -17.272 1.00 0.00 H new ATOM 0 HH2 TRP A 680 43.035 0.173 -15.745 1.00 0.00 H new ATOM 425 N TYR A 681 43.751 -5.930 -13.174 1.00 0.00 N ATOM 426 CA TYR A 681 45.084 -5.278 -12.999 1.00 0.00 C ATOM 427 C TYR A 681 46.123 -6.020 -13.850 1.00 0.00 C ATOM 428 O TYR A 681 47.157 -5.477 -14.186 1.00 0.00 O ATOM 429 CB TYR A 681 45.398 -5.413 -11.506 1.00 0.00 C ATOM 430 CG TYR A 681 46.766 -4.840 -11.219 1.00 0.00 C ATOM 431 CD1 TYR A 681 46.917 -3.466 -10.999 1.00 0.00 C ATOM 432 CD2 TYR A 681 47.882 -5.684 -11.171 1.00 0.00 C ATOM 433 CE1 TYR A 681 48.185 -2.936 -10.731 1.00 0.00 C ATOM 434 CE2 TYR A 681 49.150 -5.154 -10.903 1.00 0.00 C ATOM 435 CZ TYR A 681 49.301 -3.779 -10.683 1.00 0.00 C ATOM 436 OH TYR A 681 50.550 -3.256 -10.420 1.00 0.00 O ATOM 0 H TYR A 681 43.443 -6.503 -12.388 1.00 0.00 H new ATOM 0 HA TYR A 681 45.094 -4.234 -13.313 1.00 0.00 H new ATOM 0 HB2 TYR A 681 44.644 -4.891 -10.917 1.00 0.00 H new ATOM 0 HB3 TYR A 681 45.363 -6.462 -11.211 1.00 0.00 H new ATOM 0 HD1 TYR A 681 46.056 -2.815 -11.036 1.00 0.00 H new ATOM 0 HD2 TYR A 681 47.765 -6.744 -11.341 1.00 0.00 H new ATOM 0 HE1 TYR A 681 48.302 -1.876 -10.561 1.00 0.00 H new ATOM 0 HE2 TYR A 681 50.011 -5.805 -10.866 1.00 0.00 H new ATOM 0 HH TYR A 681 51.214 -3.977 -10.422 1.00 0.00 H new ATOM 446 N ILE A 682 45.863 -7.251 -14.197 1.00 0.00 N ATOM 447 CA ILE A 682 46.842 -8.008 -15.015 1.00 0.00 C ATOM 448 C ILE A 682 46.237 -8.445 -16.350 1.00 0.00 C ATOM 449 O ILE A 682 46.935 -8.868 -17.250 1.00 0.00 O ATOM 450 CB ILE A 682 47.214 -9.216 -14.181 1.00 0.00 C ATOM 451 CG1 ILE A 682 45.974 -9.815 -13.534 1.00 0.00 C ATOM 452 CG2 ILE A 682 48.211 -8.808 -13.095 1.00 0.00 C ATOM 453 CD1 ILE A 682 46.156 -11.320 -13.452 1.00 0.00 C ATOM 0 H ILE A 682 45.016 -7.761 -13.948 1.00 0.00 H new ATOM 0 HA ILE A 682 47.709 -7.395 -15.260 1.00 0.00 H new ATOM 0 HB ILE A 682 47.669 -9.963 -14.832 1.00 0.00 H new ATOM 0 HG12 ILE A 682 45.826 -9.396 -12.539 1.00 0.00 H new ATOM 0 HG13 ILE A 682 45.086 -9.572 -14.118 1.00 0.00 H new ATOM 0 HG21 ILE A 682 48.476 -9.680 -12.498 1.00 0.00 H new ATOM 0 HG22 ILE A 682 49.109 -8.401 -13.560 1.00 0.00 H new ATOM 0 HG23 ILE A 682 47.760 -8.052 -12.453 1.00 0.00 H new ATOM 0 HD11 ILE A 682 45.276 -11.768 -12.990 1.00 0.00 H new ATOM 0 HD12 ILE A 682 46.286 -11.726 -14.455 1.00 0.00 H new ATOM 0 HD13 ILE A 682 47.037 -11.548 -12.851 1.00 0.00 H new ATOM 465 N LYS A 683 44.948 -8.346 -16.479 1.00 0.00 N ATOM 466 CA LYS A 683 44.287 -8.758 -17.753 1.00 0.00 C ATOM 467 C LYS A 683 44.693 -7.815 -18.889 1.00 0.00 C ATOM 468 O LYS A 683 43.956 -7.735 -19.857 1.00 0.00 O ATOM 469 CB LYS A 683 42.786 -8.652 -17.476 1.00 0.00 C ATOM 470 CG LYS A 683 42.239 -10.027 -17.089 1.00 0.00 C ATOM 471 CD LYS A 683 40.710 -9.994 -17.115 1.00 0.00 C ATOM 472 CE LYS A 683 40.165 -11.409 -16.903 1.00 0.00 C ATOM 473 NZ LYS A 683 38.705 -11.228 -16.671 1.00 0.00 N ATOM 474 OXT LYS A 683 45.733 -7.189 -18.768 1.00 0.00 O ATOM 0 H LYS A 683 44.317 -7.997 -15.757 1.00 0.00 H new ATOM 0 HA LYS A 683 44.573 -9.764 -18.059 1.00 0.00 H new ATOM 0 HB2 LYS A 683 42.603 -7.937 -16.673 1.00 0.00 H new ATOM 0 HB3 LYS A 683 42.268 -8.279 -18.359 1.00 0.00 H new ATOM 0 HG2 LYS A 683 42.609 -10.785 -17.780 1.00 0.00 H new ATOM 0 HG3 LYS A 683 42.590 -10.303 -16.095 1.00 0.00 H new ATOM 0 HD2 LYS A 683 40.337 -9.329 -16.336 1.00 0.00 H new ATOM 0 HD3 LYS A 683 40.360 -9.597 -18.068 1.00 0.00 H new ATOM 0 HE2 LYS A 683 40.351 -12.038 -17.773 1.00 0.00 H new ATOM 0 HE3 LYS A 683 40.643 -11.893 -16.051 1.00 0.00 H new ATOM 0 HZ1 LYS A 683 38.260 -12.155 -16.517 1.00 0.00 H new ATOM 0 HZ2 LYS A 683 38.558 -10.630 -15.833 1.00 0.00 H new ATOM 0 HZ3 LYS A 683 38.276 -10.772 -17.501 1.00 0.00 H new