USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 239 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 658 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 665 SER OG : rot -150:sc= 0 USER MOD Single : A 667 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 668 ASN : amide:sc= -0.0348 X(o=-0.035,f=0) USER MOD Single : A 671 SER OG : rot 180:sc= 0 USER MOD Single : A 674 SER OG : rot 180:sc= 0.106 USER MOD Single : A 676 THR OG1 : rot 180:sc= 0 USER MOD Single : A 677 ASN : amide:sc= -0.113 K(o=-0.11,f=-1.1) 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 1 N GLU A 657 18.083 -27.697 -7.098 1.00 0.00 N ATOM 2 CA GLU A 657 17.812 -26.230 -7.091 1.00 0.00 C ATOM 3 C GLU A 657 19.124 -25.450 -7.201 1.00 0.00 C ATOM 4 O GLU A 657 19.215 -24.467 -7.911 1.00 0.00 O ATOM 5 CB GLU A 657 17.137 -25.958 -5.746 1.00 0.00 C ATOM 6 CG GLU A 657 16.068 -24.878 -5.919 1.00 0.00 C ATOM 7 CD GLU A 657 15.594 -24.403 -4.545 1.00 0.00 C ATOM 8 OE1 GLU A 657 15.454 -25.238 -3.667 1.00 0.00 O ATOM 9 OE2 GLU A 657 15.378 -23.211 -4.394 1.00 0.00 O ATOM 0 HA GLU A 657 17.188 -25.921 -7.930 1.00 0.00 H new ATOM 0 HB2 GLU A 657 16.686 -26.873 -5.362 1.00 0.00 H new ATOM 0 HB3 GLU A 657 17.878 -25.637 -5.014 1.00 0.00 H new ATOM 0 HG2 GLU A 657 16.472 -24.039 -6.486 1.00 0.00 H new ATOM 0 HG3 GLU A 657 15.227 -25.272 -6.489 1.00 0.00 H new ATOM 18 N LYS A 658 20.141 -25.880 -6.503 1.00 0.00 N ATOM 19 CA LYS A 658 21.448 -25.164 -6.565 1.00 0.00 C ATOM 20 C LYS A 658 22.589 -26.165 -6.772 1.00 0.00 C ATOM 21 O LYS A 658 23.421 -26.361 -5.908 1.00 0.00 O ATOM 22 CB LYS A 658 21.583 -24.467 -5.211 1.00 0.00 C ATOM 23 CG LYS A 658 20.635 -23.267 -5.157 1.00 0.00 C ATOM 24 CD LYS A 658 20.133 -23.076 -3.724 1.00 0.00 C ATOM 25 CE LYS A 658 19.224 -21.847 -3.661 1.00 0.00 C ATOM 26 NZ LYS A 658 19.186 -21.471 -2.220 1.00 0.00 N ATOM 0 H LYS A 658 20.123 -26.697 -5.892 1.00 0.00 H new ATOM 0 HA LYS A 658 21.493 -24.456 -7.393 1.00 0.00 H new ATOM 0 HB2 LYS A 658 21.350 -25.164 -4.406 1.00 0.00 H new ATOM 0 HB3 LYS A 658 22.611 -24.138 -5.060 1.00 0.00 H new ATOM 0 HG2 LYS A 658 21.150 -22.368 -5.496 1.00 0.00 H new ATOM 0 HG3 LYS A 658 19.793 -23.425 -5.831 1.00 0.00 H new ATOM 0 HD2 LYS A 658 19.588 -23.962 -3.397 1.00 0.00 H new ATOM 0 HD3 LYS A 658 20.977 -22.953 -3.045 1.00 0.00 H new ATOM 0 HE2 LYS A 658 19.617 -21.034 -4.271 1.00 0.00 H new ATOM 0 HE3 LYS A 658 18.226 -22.074 -4.036 1.00 0.00 H new ATOM 0 HZ1 LYS A 658 18.581 -20.634 -2.095 1.00 0.00 H new ATOM 0 HZ2 LYS A 658 18.802 -22.262 -1.665 1.00 0.00 H new ATOM 0 HZ3 LYS A 658 20.149 -21.254 -1.892 1.00 0.00 H new ATOM 40 N ASP A 659 22.633 -26.800 -7.913 1.00 0.00 N ATOM 41 CA ASP A 659 23.719 -27.788 -8.179 1.00 0.00 C ATOM 42 C ASP A 659 24.966 -27.075 -8.708 1.00 0.00 C ATOM 43 O ASP A 659 24.941 -25.893 -8.995 1.00 0.00 O ATOM 44 CB ASP A 659 23.148 -28.729 -9.241 1.00 0.00 C ATOM 45 CG ASP A 659 22.055 -29.600 -8.618 1.00 0.00 C ATOM 46 OD1 ASP A 659 21.028 -29.055 -8.251 1.00 0.00 O ATOM 47 OD2 ASP A 659 22.265 -30.798 -8.520 1.00 0.00 O ATOM 0 H ASP A 659 21.963 -26.677 -8.673 1.00 0.00 H new ATOM 0 HA ASP A 659 24.019 -28.324 -7.278 1.00 0.00 H new ATOM 0 HB2 ASP A 659 22.739 -28.152 -10.071 1.00 0.00 H new ATOM 0 HB3 ASP A 659 23.940 -29.357 -9.649 1.00 0.00 H new ATOM 52 N LEU A 660 26.055 -27.784 -8.841 1.00 0.00 N ATOM 53 CA LEU A 660 27.305 -27.148 -9.352 1.00 0.00 C ATOM 54 C LEU A 660 27.231 -26.980 -10.868 1.00 0.00 C ATOM 55 O LEU A 660 27.859 -26.111 -11.442 1.00 0.00 O ATOM 56 CB LEU A 660 28.426 -28.115 -8.974 1.00 0.00 C ATOM 57 CG LEU A 660 28.497 -28.246 -7.452 1.00 0.00 C ATOM 58 CD1 LEU A 660 29.495 -29.344 -7.080 1.00 0.00 C ATOM 59 CD2 LEU A 660 28.953 -26.916 -6.847 1.00 0.00 C ATOM 0 H LEU A 660 26.133 -28.776 -8.618 1.00 0.00 H new ATOM 0 HA LEU A 660 27.464 -26.155 -8.930 1.00 0.00 H new ATOM 0 HB2 LEU A 660 28.246 -29.091 -9.425 1.00 0.00 H new ATOM 0 HB3 LEU A 660 29.378 -27.754 -9.363 1.00 0.00 H new ATOM 0 HG LEU A 660 27.512 -28.504 -7.063 1.00 0.00 H new ATOM 0 HD11 LEU A 660 29.546 -29.437 -5.995 1.00 0.00 H new ATOM 0 HD12 LEU A 660 29.171 -30.291 -7.511 1.00 0.00 H new ATOM 0 HD13 LEU A 660 30.480 -29.087 -7.468 1.00 0.00 H new ATOM 0 HD21 LEU A 660 29.004 -27.008 -5.762 1.00 0.00 H new ATOM 0 HD22 LEU A 660 29.938 -26.658 -7.236 1.00 0.00 H new ATOM 0 HD23 LEU A 660 28.242 -26.133 -7.112 1.00 0.00 H new ATOM 71 N LEU A 661 26.467 -27.808 -11.513 1.00 0.00 N ATOM 72 CA LEU A 661 26.335 -27.718 -12.994 1.00 0.00 C ATOM 73 C LEU A 661 25.528 -26.491 -13.377 1.00 0.00 C ATOM 74 O LEU A 661 25.905 -25.706 -14.225 1.00 0.00 O ATOM 75 CB LEU A 661 25.599 -28.988 -13.393 1.00 0.00 C ATOM 76 CG LEU A 661 26.623 -30.096 -13.616 1.00 0.00 C ATOM 77 CD1 LEU A 661 26.251 -31.311 -12.772 1.00 0.00 C ATOM 78 CD2 LEU A 661 26.636 -30.477 -15.094 1.00 0.00 C ATOM 0 H LEU A 661 25.922 -28.551 -11.077 1.00 0.00 H new ATOM 0 HA LEU A 661 27.300 -27.628 -13.493 1.00 0.00 H new ATOM 0 HB2 LEU A 661 24.893 -29.277 -12.614 1.00 0.00 H new ATOM 0 HB3 LEU A 661 25.020 -28.820 -14.301 1.00 0.00 H new ATOM 0 HG LEU A 661 27.613 -29.747 -13.323 1.00 0.00 H new ATOM 0 HD11 LEU A 661 26.983 -32.103 -12.932 1.00 0.00 H new ATOM 0 HD12 LEU A 661 26.241 -31.033 -11.718 1.00 0.00 H new ATOM 0 HD13 LEU A 661 25.263 -31.667 -13.062 1.00 0.00 H new ATOM 0 HD21 LEU A 661 27.367 -31.269 -15.259 1.00 0.00 H new ATOM 0 HD22 LEU A 661 25.647 -30.829 -15.388 1.00 0.00 H new ATOM 0 HD23 LEU A 661 26.904 -29.606 -15.692 1.00 0.00 H new ATOM 90 N ALA A 662 24.420 -26.339 -12.743 1.00 0.00 N ATOM 91 CA ALA A 662 23.531 -25.180 -13.018 1.00 0.00 C ATOM 92 C ALA A 662 24.273 -23.881 -12.729 1.00 0.00 C ATOM 93 O ALA A 662 24.259 -23.373 -11.625 1.00 0.00 O ATOM 94 CB ALA A 662 22.361 -25.348 -12.051 1.00 0.00 C ATOM 0 H ALA A 662 24.076 -26.979 -12.027 1.00 0.00 H new ATOM 0 HA ALA A 662 23.202 -25.142 -14.057 1.00 0.00 H new ATOM 0 HB1 ALA A 662 21.655 -24.530 -12.189 1.00 0.00 H new ATOM 0 HB2 ALA A 662 21.860 -26.296 -12.247 1.00 0.00 H new ATOM 0 HB3 ALA A 662 22.732 -25.338 -11.026 1.00 0.00 H new ATOM 100 N LEU A 663 24.927 -23.350 -13.716 1.00 0.00 N ATOM 101 CA LEU A 663 25.686 -22.088 -13.516 1.00 0.00 C ATOM 102 C LEU A 663 24.747 -20.901 -13.311 1.00 0.00 C ATOM 103 O LEU A 663 25.170 -19.834 -12.910 1.00 0.00 O ATOM 104 CB LEU A 663 26.554 -21.944 -14.759 1.00 0.00 C ATOM 105 CG LEU A 663 27.850 -22.720 -14.507 1.00 0.00 C ATOM 106 CD1 LEU A 663 28.186 -23.589 -15.713 1.00 0.00 C ATOM 107 CD2 LEU A 663 28.993 -21.740 -14.242 1.00 0.00 C ATOM 0 H LEU A 663 24.970 -23.736 -14.659 1.00 0.00 H new ATOM 0 HA LEU A 663 26.299 -22.113 -12.615 1.00 0.00 H new ATOM 0 HB2 LEU A 663 26.037 -22.335 -15.635 1.00 0.00 H new ATOM 0 HB3 LEU A 663 26.768 -20.894 -14.958 1.00 0.00 H new ATOM 0 HG LEU A 663 27.714 -23.362 -13.637 1.00 0.00 H new ATOM 0 HD11 LEU A 663 29.109 -24.136 -15.522 1.00 0.00 H new ATOM 0 HD12 LEU A 663 27.375 -24.296 -15.889 1.00 0.00 H new ATOM 0 HD13 LEU A 663 28.314 -22.958 -16.592 1.00 0.00 H new ATOM 0 HD21 LEU A 663 29.914 -22.295 -14.063 1.00 0.00 H new ATOM 0 HD22 LEU A 663 29.123 -21.090 -15.107 1.00 0.00 H new ATOM 0 HD23 LEU A 663 28.758 -21.135 -13.366 1.00 0.00 H new ATOM 119 N ASP A 664 23.473 -21.079 -13.531 1.00 0.00 N ATOM 120 CA ASP A 664 22.526 -19.954 -13.284 1.00 0.00 C ATOM 121 C ASP A 664 22.590 -19.589 -11.795 1.00 0.00 C ATOM 122 O ASP A 664 22.284 -18.483 -11.394 1.00 0.00 O ATOM 123 CB ASP A 664 21.144 -20.497 -13.653 1.00 0.00 C ATOM 124 CG ASP A 664 21.127 -20.886 -15.133 1.00 0.00 C ATOM 125 OD1 ASP A 664 21.560 -20.083 -15.942 1.00 0.00 O ATOM 126 OD2 ASP A 664 20.681 -21.982 -15.431 1.00 0.00 O ATOM 0 H ASP A 664 23.050 -21.944 -13.867 1.00 0.00 H new ATOM 0 HA ASP A 664 22.758 -19.060 -13.862 1.00 0.00 H new ATOM 0 HB2 ASP A 664 20.905 -21.363 -13.036 1.00 0.00 H new ATOM 0 HB3 ASP A 664 20.381 -19.744 -13.455 1.00 0.00 H new ATOM 131 N SER A 665 23.007 -20.527 -10.979 1.00 0.00 N ATOM 132 CA SER A 665 23.127 -20.277 -9.514 1.00 0.00 C ATOM 133 C SER A 665 24.550 -19.815 -9.173 1.00 0.00 C ATOM 134 O SER A 665 24.802 -19.276 -8.113 1.00 0.00 O ATOM 135 CB SER A 665 22.828 -21.624 -8.856 1.00 0.00 C ATOM 136 OG SER A 665 21.422 -21.835 -8.838 1.00 0.00 O ATOM 0 H SER A 665 23.272 -21.467 -11.273 1.00 0.00 H new ATOM 0 HA SER A 665 22.448 -19.497 -9.170 1.00 0.00 H new ATOM 0 HB2 SER A 665 23.321 -22.427 -9.404 1.00 0.00 H new ATOM 0 HB3 SER A 665 23.223 -21.642 -7.840 1.00 0.00 H new ATOM 0 HG SER A 665 21.183 -22.383 -8.062 1.00 0.00 H new ATOM 142 N TRP A 666 25.475 -20.006 -10.077 1.00 0.00 N ATOM 143 CA TRP A 666 26.880 -19.563 -9.834 1.00 0.00 C ATOM 144 C TRP A 666 26.950 -18.038 -9.865 1.00 0.00 C ATOM 145 O TRP A 666 27.748 -17.431 -9.178 1.00 0.00 O ATOM 146 CB TRP A 666 27.685 -20.123 -10.997 1.00 0.00 C ATOM 147 CG TRP A 666 28.192 -21.477 -10.679 1.00 0.00 C ATOM 148 CD1 TRP A 666 27.526 -22.632 -10.846 1.00 0.00 C ATOM 149 CD2 TRP A 666 29.480 -21.814 -10.154 1.00 0.00 C ATOM 150 NE1 TRP A 666 28.355 -23.677 -10.483 1.00 0.00 N ATOM 151 CE2 TRP A 666 29.579 -23.214 -10.030 1.00 0.00 C ATOM 152 CE3 TRP A 666 30.557 -21.024 -9.785 1.00 0.00 C ATOM 153 CZ2 TRP A 666 30.740 -23.817 -9.545 1.00 0.00 C ATOM 154 CZ3 TRP A 666 31.733 -21.612 -9.292 1.00 0.00 C ATOM 155 CH2 TRP A 666 31.825 -23.011 -9.172 1.00 0.00 C ATOM 0 H TRP A 666 25.316 -20.453 -10.980 1.00 0.00 H new ATOM 0 HA TRP A 666 27.253 -19.903 -8.868 1.00 0.00 H new ATOM 0 HB2 TRP A 666 27.062 -20.163 -11.891 1.00 0.00 H new ATOM 0 HB3 TRP A 666 28.521 -19.460 -11.220 1.00 0.00 H new ATOM 0 HD1 TRP A 666 26.512 -22.728 -11.204 1.00 0.00 H new ATOM 0 HE1 TRP A 666 28.098 -24.662 -10.541 1.00 0.00 H new ATOM 0 HE3 TRP A 666 30.492 -19.950 -9.877 1.00 0.00 H new ATOM 0 HZ2 TRP A 666 30.802 -24.892 -9.458 1.00 0.00 H new ATOM 0 HZ3 TRP A 666 32.568 -20.990 -9.005 1.00 0.00 H new ATOM 0 HH2 TRP A 666 32.730 -23.463 -8.793 1.00 0.00 H new ATOM 166 N LYS A 667 26.119 -17.413 -10.661 1.00 0.00 N ATOM 167 CA LYS A 667 26.124 -15.922 -10.748 1.00 0.00 C ATOM 168 C LYS A 667 26.091 -15.303 -9.352 1.00 0.00 C ATOM 169 O LYS A 667 26.795 -14.354 -9.064 1.00 0.00 O ATOM 170 CB LYS A 667 24.839 -15.577 -11.504 1.00 0.00 C ATOM 171 CG LYS A 667 24.944 -16.076 -12.946 1.00 0.00 C ATOM 172 CD LYS A 667 23.828 -15.453 -13.786 1.00 0.00 C ATOM 173 CE LYS A 667 22.471 -15.956 -13.288 1.00 0.00 C ATOM 174 NZ LYS A 667 21.464 -15.178 -14.062 1.00 0.00 N ATOM 0 H LYS A 667 25.433 -17.876 -11.258 1.00 0.00 H new ATOM 0 HA LYS A 667 27.018 -15.542 -11.242 1.00 0.00 H new ATOM 0 HB2 LYS A 667 23.981 -16.035 -11.011 1.00 0.00 H new ATOM 0 HB3 LYS A 667 24.676 -14.499 -11.492 1.00 0.00 H new ATOM 0 HG2 LYS A 667 25.916 -15.814 -13.363 1.00 0.00 H new ATOM 0 HG3 LYS A 667 24.869 -17.163 -12.972 1.00 0.00 H new ATOM 0 HD2 LYS A 667 23.872 -14.366 -13.719 1.00 0.00 H new ATOM 0 HD3 LYS A 667 23.961 -15.713 -14.836 1.00 0.00 H new ATOM 0 HE2 LYS A 667 22.360 -17.027 -13.460 1.00 0.00 H new ATOM 0 HE3 LYS A 667 22.358 -15.792 -12.216 1.00 0.00 H new ATOM 0 HZ1 LYS A 667 20.507 -15.467 -13.776 1.00 0.00 H new ATOM 0 HZ2 LYS A 667 21.590 -14.163 -13.873 1.00 0.00 H new ATOM 0 HZ3 LYS A 667 21.591 -15.360 -15.078 1.00 0.00 H new ATOM 188 N ASN A 668 25.296 -15.855 -8.474 1.00 0.00 N ATOM 189 CA ASN A 668 25.241 -15.323 -7.086 1.00 0.00 C ATOM 190 C ASN A 668 26.601 -15.539 -6.426 1.00 0.00 C ATOM 191 O ASN A 668 27.028 -14.770 -5.586 1.00 0.00 O ATOM 192 CB ASN A 668 24.151 -16.130 -6.378 1.00 0.00 C ATOM 193 CG ASN A 668 22.814 -15.396 -6.497 1.00 0.00 C ATOM 194 OD1 ASN A 668 21.889 -15.890 -7.110 1.00 0.00 O ATOM 195 ND2 ASN A 668 22.673 -14.228 -5.932 1.00 0.00 N ATOM 0 H ASN A 668 24.684 -16.650 -8.660 1.00 0.00 H new ATOM 0 HA ASN A 668 25.018 -14.257 -7.046 1.00 0.00 H new ATOM 0 HB2 ASN A 668 24.073 -17.123 -6.821 1.00 0.00 H new ATOM 0 HB3 ASN A 668 24.410 -16.268 -5.328 1.00 0.00 H new ATOM 0 HD21 ASN A 668 21.786 -13.730 -6.005 1.00 0.00 H new ATOM 0 HD22 ASN A 668 23.450 -13.813 -5.417 1.00 0.00 H new ATOM 202 N LEU A 669 27.290 -16.579 -6.815 1.00 0.00 N ATOM 203 CA LEU A 669 28.632 -16.852 -6.233 1.00 0.00 C ATOM 204 C LEU A 669 29.671 -15.989 -6.952 1.00 0.00 C ATOM 205 O LEU A 669 30.614 -15.511 -6.354 1.00 0.00 O ATOM 206 CB LEU A 669 28.838 -18.362 -6.472 1.00 0.00 C ATOM 207 CG LEU A 669 30.325 -18.735 -6.599 1.00 0.00 C ATOM 208 CD1 LEU A 669 30.864 -18.257 -7.945 1.00 0.00 C ATOM 209 CD2 LEU A 669 31.133 -18.096 -5.470 1.00 0.00 C ATOM 0 H LEU A 669 26.978 -17.253 -7.514 1.00 0.00 H new ATOM 0 HA LEU A 669 28.725 -16.611 -5.174 1.00 0.00 H new ATOM 0 HB2 LEU A 669 28.394 -18.922 -5.649 1.00 0.00 H new ATOM 0 HB3 LEU A 669 28.312 -18.659 -7.379 1.00 0.00 H new ATOM 0 HG LEU A 669 30.420 -19.819 -6.532 1.00 0.00 H new ATOM 0 HD11 LEU A 669 31.917 -18.523 -8.030 1.00 0.00 H new ATOM 0 HD12 LEU A 669 30.303 -18.731 -8.751 1.00 0.00 H new ATOM 0 HD13 LEU A 669 30.757 -17.175 -8.016 1.00 0.00 H new ATOM 0 HD21 LEU A 669 32.183 -18.370 -5.574 1.00 0.00 H new ATOM 0 HD22 LEU A 669 31.034 -17.012 -5.520 1.00 0.00 H new ATOM 0 HD23 LEU A 669 30.759 -18.450 -4.509 1.00 0.00 H new ATOM 221 N TRP A 670 29.499 -15.777 -8.232 1.00 0.00 N ATOM 222 CA TRP A 670 30.478 -14.934 -8.977 1.00 0.00 C ATOM 223 C TRP A 670 30.447 -13.519 -8.407 1.00 0.00 C ATOM 224 O TRP A 670 31.447 -12.828 -8.379 1.00 0.00 O ATOM 225 CB TRP A 670 30.033 -14.970 -10.439 1.00 0.00 C ATOM 226 CG TRP A 670 30.364 -16.304 -11.025 1.00 0.00 C ATOM 227 CD1 TRP A 670 29.539 -17.042 -11.801 1.00 0.00 C ATOM 228 CD2 TRP A 670 31.592 -17.071 -10.890 1.00 0.00 C ATOM 229 NE1 TRP A 670 30.185 -18.216 -12.150 1.00 0.00 N ATOM 230 CE2 TRP A 670 31.454 -18.280 -11.610 1.00 0.00 C ATOM 231 CE3 TRP A 670 32.798 -16.834 -10.217 1.00 0.00 C ATOM 232 CZ2 TRP A 670 32.482 -19.222 -11.658 1.00 0.00 C ATOM 233 CZ3 TRP A 670 33.836 -17.778 -10.260 1.00 0.00 C ATOM 234 CH2 TRP A 670 33.678 -18.970 -10.979 1.00 0.00 C ATOM 0 H TRP A 670 28.729 -16.148 -8.788 1.00 0.00 H new ATOM 0 HA TRP A 670 31.503 -15.293 -8.889 1.00 0.00 H new ATOM 0 HB2 TRP A 670 28.961 -14.785 -10.509 1.00 0.00 H new ATOM 0 HB3 TRP A 670 30.530 -14.180 -11.002 1.00 0.00 H new ATOM 0 HD1 TRP A 670 28.540 -16.762 -12.100 1.00 0.00 H new ATOM 0 HE1 TRP A 670 29.774 -18.944 -12.734 1.00 0.00 H new ATOM 0 HE3 TRP A 670 32.930 -15.918 -9.661 1.00 0.00 H new ATOM 0 HZ2 TRP A 670 32.355 -20.138 -12.215 1.00 0.00 H new ATOM 0 HZ3 TRP A 670 34.761 -17.585 -9.736 1.00 0.00 H new ATOM 0 HH2 TRP A 670 34.479 -19.694 -11.009 1.00 0.00 H new ATOM 245 N SER A 671 29.310 -13.090 -7.926 1.00 0.00 N ATOM 246 CA SER A 671 29.216 -11.731 -7.328 1.00 0.00 C ATOM 247 C SER A 671 29.999 -11.718 -6.018 1.00 0.00 C ATOM 248 O SER A 671 30.497 -10.700 -5.580 1.00 0.00 O ATOM 249 CB SER A 671 27.726 -11.527 -7.053 1.00 0.00 C ATOM 250 OG SER A 671 27.437 -10.136 -7.041 1.00 0.00 O ATOM 0 H SER A 671 28.442 -13.625 -7.923 1.00 0.00 H new ATOM 0 HA SER A 671 29.619 -10.950 -7.972 1.00 0.00 H new ATOM 0 HB2 SER A 671 27.132 -12.027 -7.818 1.00 0.00 H new ATOM 0 HB3 SER A 671 27.456 -11.974 -6.096 1.00 0.00 H new ATOM 0 HG SER A 671 26.482 -10.002 -6.867 1.00 0.00 H new ATOM 256 N TRP A 672 30.087 -12.858 -5.383 1.00 0.00 N ATOM 257 CA TRP A 672 30.806 -12.965 -4.086 1.00 0.00 C ATOM 258 C TRP A 672 32.303 -12.731 -4.290 1.00 0.00 C ATOM 259 O TRP A 672 32.993 -12.211 -3.435 1.00 0.00 O ATOM 260 CB TRP A 672 30.548 -14.407 -3.641 1.00 0.00 C ATOM 261 CG TRP A 672 30.590 -14.497 -2.153 1.00 0.00 C ATOM 262 CD1 TRP A 672 29.590 -14.128 -1.325 1.00 0.00 C ATOM 263 CD2 TRP A 672 31.664 -14.993 -1.308 1.00 0.00 C ATOM 264 NE1 TRP A 672 29.986 -14.355 -0.019 1.00 0.00 N ATOM 265 CE2 TRP A 672 31.259 -14.889 0.043 1.00 0.00 C ATOM 266 CE3 TRP A 672 32.940 -15.514 -1.582 1.00 0.00 C ATOM 267 CZ2 TRP A 672 32.093 -15.289 1.088 1.00 0.00 C ATOM 268 CZ3 TRP A 672 33.783 -15.918 -0.534 1.00 0.00 C ATOM 269 CH2 TRP A 672 33.360 -15.805 0.799 1.00 0.00 C ATOM 0 H TRP A 672 29.683 -13.733 -5.718 1.00 0.00 H new ATOM 0 HA TRP A 672 30.471 -12.231 -3.353 1.00 0.00 H new ATOM 0 HB2 TRP A 672 29.577 -14.741 -4.006 1.00 0.00 H new ATOM 0 HB3 TRP A 672 31.297 -15.070 -4.075 1.00 0.00 H new ATOM 0 HD1 TRP A 672 28.637 -13.722 -1.632 1.00 0.00 H new ATOM 0 HE1 TRP A 672 29.409 -14.153 0.798 1.00 0.00 H new ATOM 0 HE3 TRP A 672 33.274 -15.604 -2.605 1.00 0.00 H new ATOM 0 HZ2 TRP A 672 31.762 -15.201 2.112 1.00 0.00 H new ATOM 0 HZ3 TRP A 672 34.762 -16.318 -0.755 1.00 0.00 H new ATOM 0 HH2 TRP A 672 34.013 -16.116 1.601 1.00 0.00 H new ATOM 280 N PHE A 673 32.798 -13.115 -5.436 1.00 0.00 N ATOM 281 CA PHE A 673 34.241 -12.931 -5.749 1.00 0.00 C ATOM 282 C PHE A 673 34.468 -11.538 -6.327 1.00 0.00 C ATOM 283 O PHE A 673 34.443 -11.333 -7.525 1.00 0.00 O ATOM 284 CB PHE A 673 34.545 -13.990 -6.796 1.00 0.00 C ATOM 285 CG PHE A 673 34.791 -15.317 -6.120 1.00 0.00 C ATOM 286 CD1 PHE A 673 35.775 -15.427 -5.130 1.00 0.00 C ATOM 287 CD2 PHE A 673 34.035 -16.438 -6.483 1.00 0.00 C ATOM 288 CE1 PHE A 673 36.003 -16.658 -4.503 1.00 0.00 C ATOM 289 CE2 PHE A 673 34.263 -17.669 -5.856 1.00 0.00 C ATOM 290 CZ PHE A 673 35.247 -17.779 -4.866 1.00 0.00 C ATOM 0 H PHE A 673 32.254 -13.555 -6.178 1.00 0.00 H new ATOM 0 HA PHE A 673 34.878 -13.026 -4.870 1.00 0.00 H new ATOM 0 HB2 PHE A 673 33.712 -14.075 -7.494 1.00 0.00 H new ATOM 0 HB3 PHE A 673 35.420 -13.700 -7.378 1.00 0.00 H new ATOM 0 HD1 PHE A 673 36.358 -14.562 -4.850 1.00 0.00 H new ATOM 0 HD2 PHE A 673 33.276 -16.353 -7.247 1.00 0.00 H new ATOM 0 HE1 PHE A 673 36.762 -16.743 -3.739 1.00 0.00 H new ATOM 0 HE2 PHE A 673 33.680 -18.534 -6.136 1.00 0.00 H new ATOM 0 HZ PHE A 673 35.423 -18.729 -4.382 1.00 0.00 H new ATOM 300 N SER A 674 34.683 -10.588 -5.477 1.00 0.00 N ATOM 301 CA SER A 674 34.911 -9.189 -5.946 1.00 0.00 C ATOM 302 C SER A 674 36.396 -8.956 -6.243 1.00 0.00 C ATOM 303 O SER A 674 36.937 -7.905 -5.959 1.00 0.00 O ATOM 304 CB SER A 674 34.453 -8.306 -4.786 1.00 0.00 C ATOM 305 OG SER A 674 34.941 -8.846 -3.564 1.00 0.00 O ATOM 0 H SER A 674 34.713 -10.713 -4.465 1.00 0.00 H new ATOM 0 HA SER A 674 34.370 -8.972 -6.867 1.00 0.00 H new ATOM 0 HB2 SER A 674 34.821 -7.289 -4.920 1.00 0.00 H new ATOM 0 HB3 SER A 674 33.365 -8.250 -4.764 1.00 0.00 H new ATOM 0 HG SER A 674 34.651 -8.281 -2.818 1.00 0.00 H new ATOM 311 N ILE A 675 37.056 -9.925 -6.819 1.00 0.00 N ATOM 312 CA ILE A 675 38.498 -9.767 -7.144 1.00 0.00 C ATOM 313 C ILE A 675 38.697 -8.598 -8.091 1.00 0.00 C ATOM 314 O ILE A 675 39.570 -7.775 -7.899 1.00 0.00 O ATOM 315 CB ILE A 675 38.852 -11.087 -7.818 1.00 0.00 C ATOM 316 CG1 ILE A 675 38.959 -12.158 -6.744 1.00 0.00 C ATOM 317 CG2 ILE A 675 40.172 -10.967 -8.585 1.00 0.00 C ATOM 318 CD1 ILE A 675 39.949 -11.693 -5.684 1.00 0.00 C ATOM 0 H ILE A 675 36.652 -10.825 -7.079 1.00 0.00 H new ATOM 0 HA ILE A 675 39.121 -9.559 -6.274 1.00 0.00 H new ATOM 0 HB ILE A 675 38.076 -11.353 -8.536 1.00 0.00 H new ATOM 0 HG12 ILE A 675 37.983 -12.341 -6.295 1.00 0.00 H new ATOM 0 HG13 ILE A 675 39.290 -13.100 -7.182 1.00 0.00 H new ATOM 0 HG21 ILE A 675 40.406 -11.921 -9.058 1.00 0.00 H new ATOM 0 HG22 ILE A 675 40.080 -10.195 -9.349 1.00 0.00 H new ATOM 0 HG23 ILE A 675 40.971 -10.699 -7.894 1.00 0.00 H new ATOM 0 HD11 ILE A 675 40.034 -12.453 -4.908 1.00 0.00 H new ATOM 0 HD12 ILE A 675 40.924 -11.532 -6.143 1.00 0.00 H new ATOM 0 HD13 ILE A 675 39.598 -10.761 -5.242 1.00 0.00 H new ATOM 330 N THR A 676 37.905 -8.518 -9.119 1.00 0.00 N ATOM 331 CA THR A 676 38.059 -7.398 -10.082 1.00 0.00 C ATOM 332 C THR A 676 38.135 -6.069 -9.317 1.00 0.00 C ATOM 333 O THR A 676 38.633 -5.075 -9.806 1.00 0.00 O ATOM 334 CB THR A 676 36.796 -7.452 -10.941 1.00 0.00 C ATOM 335 OG1 THR A 676 36.883 -6.485 -11.977 1.00 0.00 O ATOM 336 CG2 THR A 676 35.567 -7.169 -10.074 1.00 0.00 C ATOM 0 H THR A 676 37.158 -9.179 -9.334 1.00 0.00 H new ATOM 0 HA THR A 676 38.965 -7.476 -10.683 1.00 0.00 H new ATOM 0 HB THR A 676 36.703 -8.445 -11.381 1.00 0.00 H new ATOM 0 HG1 THR A 676 36.073 -6.522 -12.528 1.00 0.00 H new ATOM 0 HG21 THR A 676 34.669 -7.209 -10.691 1.00 0.00 H new ATOM 0 HG22 THR A 676 35.498 -7.918 -9.285 1.00 0.00 H new ATOM 0 HG23 THR A 676 35.657 -6.179 -9.628 1.00 0.00 H new ATOM 344 N ASN A 677 37.664 -6.079 -8.095 1.00 0.00 N ATOM 345 CA ASN A 677 37.720 -4.856 -7.246 1.00 0.00 C ATOM 346 C ASN A 677 39.121 -4.728 -6.649 1.00 0.00 C ATOM 347 O ASN A 677 39.676 -3.653 -6.543 1.00 0.00 O ATOM 348 CB ASN A 677 36.687 -5.092 -6.144 1.00 0.00 C ATOM 349 CG ASN A 677 36.176 -3.747 -5.625 1.00 0.00 C ATOM 350 OD1 ASN A 677 35.954 -2.831 -6.393 1.00 0.00 O ATOM 351 ND2 ASN A 677 35.979 -3.587 -4.345 1.00 0.00 N ATOM 0 H ASN A 677 37.240 -6.892 -7.648 1.00 0.00 H new ATOM 0 HA ASN A 677 37.511 -3.942 -7.801 1.00 0.00 H new ATOM 0 HB2 ASN A 677 35.857 -5.684 -6.530 1.00 0.00 H new ATOM 0 HB3 ASN A 677 37.133 -5.662 -5.329 1.00 0.00 H new ATOM 0 HD21 ASN A 677 35.639 -2.694 -3.989 1.00 0.00 H new ATOM 0 HD22 ASN A 677 36.165 -4.355 -3.700 1.00 0.00 H new ATOM 358 N TRP A 678 39.691 -5.841 -6.269 1.00 0.00 N ATOM 359 CA TRP A 678 41.050 -5.833 -5.689 1.00 0.00 C ATOM 360 C TRP A 678 42.085 -5.632 -6.798 1.00 0.00 C ATOM 361 O TRP A 678 43.155 -5.099 -6.578 1.00 0.00 O ATOM 362 CB TRP A 678 41.184 -7.199 -5.016 1.00 0.00 C ATOM 363 CG TRP A 678 42.123 -8.051 -5.781 1.00 0.00 C ATOM 364 CD1 TRP A 678 41.791 -8.949 -6.708 1.00 0.00 C ATOM 365 CD2 TRP A 678 43.542 -8.060 -5.688 1.00 0.00 C ATOM 366 NE1 TRP A 678 42.951 -9.546 -7.186 1.00 0.00 N ATOM 367 CE2 TRP A 678 44.070 -9.012 -6.574 1.00 0.00 C ATOM 368 CE3 TRP A 678 44.390 -7.324 -4.902 1.00 0.00 C ATOM 369 CZ2 TRP A 678 45.446 -9.225 -6.671 1.00 0.00 C ATOM 370 CZ3 TRP A 678 45.780 -7.513 -4.978 1.00 0.00 C ATOM 371 CH2 TRP A 678 46.310 -8.468 -5.865 1.00 0.00 C ATOM 0 H TRP A 678 39.261 -6.763 -6.340 1.00 0.00 H new ATOM 0 HA TRP A 678 41.214 -5.025 -4.976 1.00 0.00 H new ATOM 0 HB2 TRP A 678 41.542 -7.076 -3.994 1.00 0.00 H new ATOM 0 HB3 TRP A 678 40.208 -7.681 -4.956 1.00 0.00 H new ATOM 0 HD1 TRP A 678 40.786 -9.175 -7.034 1.00 0.00 H new ATOM 0 HE1 TRP A 678 42.974 -10.280 -7.894 1.00 0.00 H new ATOM 0 HE3 TRP A 678 43.986 -6.592 -4.218 1.00 0.00 H new ATOM 0 HZ2 TRP A 678 45.840 -9.961 -7.356 1.00 0.00 H new ATOM 0 HZ3 TRP A 678 46.441 -6.926 -4.357 1.00 0.00 H new ATOM 0 HH2 TRP A 678 47.378 -8.618 -5.925 1.00 0.00 H new ATOM 382 N LEU A 679 41.761 -6.048 -7.991 1.00 0.00 N ATOM 383 CA LEU A 679 42.709 -5.876 -9.125 1.00 0.00 C ATOM 384 C LEU A 679 42.748 -4.412 -9.566 1.00 0.00 C ATOM 385 O LEU A 679 43.669 -3.977 -10.225 1.00 0.00 O ATOM 386 CB LEU A 679 42.167 -6.752 -10.236 1.00 0.00 C ATOM 387 CG LEU A 679 42.854 -8.105 -10.153 1.00 0.00 C ATOM 388 CD1 LEU A 679 42.223 -9.038 -11.161 1.00 0.00 C ATOM 389 CD2 LEU A 679 44.347 -7.953 -10.464 1.00 0.00 C ATOM 0 H LEU A 679 40.878 -6.501 -8.229 1.00 0.00 H new ATOM 0 HA LEU A 679 43.727 -6.153 -8.852 1.00 0.00 H new ATOM 0 HB2 LEU A 679 41.088 -6.867 -10.137 1.00 0.00 H new ATOM 0 HB3 LEU A 679 42.351 -6.292 -11.207 1.00 0.00 H new ATOM 0 HG LEU A 679 42.740 -8.510 -9.147 1.00 0.00 H new ATOM 0 HD11 LEU A 679 42.709 -10.012 -11.109 1.00 0.00 H new ATOM 0 HD12 LEU A 679 41.162 -9.150 -10.939 1.00 0.00 H new ATOM 0 HD13 LEU A 679 42.342 -8.626 -12.163 1.00 0.00 H new ATOM 0 HD21 LEU A 679 44.832 -8.927 -10.402 1.00 0.00 H new ATOM 0 HD22 LEU A 679 44.470 -7.549 -11.469 1.00 0.00 H new ATOM 0 HD23 LEU A 679 44.802 -7.275 -9.742 1.00 0.00 H new ATOM 401 N TRP A 680 41.749 -3.649 -9.208 1.00 0.00 N ATOM 402 CA TRP A 680 41.725 -2.211 -9.605 1.00 0.00 C ATOM 403 C TRP A 680 42.873 -1.453 -8.931 1.00 0.00 C ATOM 404 O TRP A 680 43.322 -0.429 -9.408 1.00 0.00 O ATOM 405 CB TRP A 680 40.373 -1.684 -9.110 1.00 0.00 C ATOM 406 CG TRP A 680 39.549 -1.240 -10.277 1.00 0.00 C ATOM 407 CD1 TRP A 680 38.847 -2.063 -11.089 1.00 0.00 C ATOM 408 CD2 TRP A 680 39.330 0.112 -10.775 1.00 0.00 C ATOM 409 NE1 TRP A 680 38.211 -1.302 -12.054 1.00 0.00 N ATOM 410 CE2 TRP A 680 38.478 0.044 -11.902 1.00 0.00 C ATOM 411 CE3 TRP A 680 39.784 1.378 -10.362 1.00 0.00 C ATOM 412 CZ2 TRP A 680 38.089 1.191 -12.596 1.00 0.00 C ATOM 413 CZ3 TRP A 680 39.394 2.535 -11.058 1.00 0.00 C ATOM 414 CH2 TRP A 680 38.549 2.441 -12.172 1.00 0.00 C ATOM 0 H TRP A 680 40.948 -3.960 -8.658 1.00 0.00 H new ATOM 0 HA TRP A 680 41.847 -2.080 -10.680 1.00 0.00 H new ATOM 0 HB2 TRP A 680 39.848 -2.463 -8.557 1.00 0.00 H new ATOM 0 HB3 TRP A 680 40.525 -0.852 -8.422 1.00 0.00 H new ATOM 0 HD1 TRP A 680 38.792 -3.138 -10.999 1.00 0.00 H new ATOM 0 HE1 TRP A 680 37.617 -1.688 -12.788 1.00 0.00 H new ATOM 0 HE3 TRP A 680 40.436 1.461 -9.505 1.00 0.00 H new ATOM 0 HZ2 TRP A 680 37.438 1.113 -13.454 1.00 0.00 H new ATOM 0 HZ3 TRP A 680 39.748 3.502 -10.732 1.00 0.00 H new ATOM 0 HH2 TRP A 680 38.253 3.334 -12.703 1.00 0.00 H new ATOM 425 N TYR A 681 43.356 -1.960 -7.826 1.00 0.00 N ATOM 426 CA TYR A 681 44.484 -1.287 -7.115 1.00 0.00 C ATOM 427 C TYR A 681 45.795 -1.552 -7.863 1.00 0.00 C ATOM 428 O TYR A 681 46.749 -0.810 -7.730 1.00 0.00 O ATOM 429 CB TYR A 681 44.506 -1.929 -5.724 1.00 0.00 C ATOM 430 CG TYR A 681 45.650 -1.361 -4.918 1.00 0.00 C ATOM 431 CD1 TYR A 681 45.542 -0.086 -4.350 1.00 0.00 C ATOM 432 CD2 TYR A 681 46.820 -2.109 -4.740 1.00 0.00 C ATOM 433 CE1 TYR A 681 46.603 0.441 -3.603 1.00 0.00 C ATOM 434 CE2 TYR A 681 47.881 -1.582 -3.994 1.00 0.00 C ATOM 435 CZ TYR A 681 47.773 -0.308 -3.425 1.00 0.00 C ATOM 436 OH TYR A 681 48.819 0.211 -2.690 1.00 0.00 O ATOM 0 H TYR A 681 43.016 -2.814 -7.384 1.00 0.00 H new ATOM 0 HA TYR A 681 44.365 -0.205 -7.057 1.00 0.00 H new ATOM 0 HB2 TYR A 681 43.561 -1.744 -5.213 1.00 0.00 H new ATOM 0 HB3 TYR A 681 44.613 -3.010 -5.814 1.00 0.00 H new ATOM 0 HD1 TYR A 681 44.640 0.492 -4.488 1.00 0.00 H new ATOM 0 HD2 TYR A 681 46.904 -3.093 -5.178 1.00 0.00 H new ATOM 0 HE1 TYR A 681 46.519 1.424 -3.164 1.00 0.00 H new ATOM 0 HE2 TYR A 681 48.784 -2.159 -3.858 1.00 0.00 H new ATOM 0 HH TYR A 681 49.553 -0.437 -2.663 1.00 0.00 H new ATOM 446 N ILE A 682 45.860 -2.600 -8.635 1.00 0.00 N ATOM 447 CA ILE A 682 47.117 -2.898 -9.367 1.00 0.00 C ATOM 448 C ILE A 682 46.901 -2.889 -10.881 1.00 0.00 C ATOM 449 O ILE A 682 47.840 -2.897 -11.652 1.00 0.00 O ATOM 450 CB ILE A 682 47.532 -4.277 -8.898 1.00 0.00 C ATOM 451 CG1 ILE A 682 46.319 -5.195 -8.828 1.00 0.00 C ATOM 452 CG2 ILE A 682 48.184 -4.182 -7.518 1.00 0.00 C ATOM 453 CD1 ILE A 682 46.745 -6.590 -9.248 1.00 0.00 C ATOM 0 H ILE A 682 45.098 -3.260 -8.789 1.00 0.00 H new ATOM 0 HA ILE A 682 47.880 -2.146 -9.167 1.00 0.00 H new ATOM 0 HB ILE A 682 48.249 -4.688 -9.609 1.00 0.00 H new ATOM 0 HG12 ILE A 682 45.914 -5.211 -7.816 1.00 0.00 H new ATOM 0 HG13 ILE A 682 45.528 -4.828 -9.482 1.00 0.00 H new ATOM 0 HG21 ILE A 682 48.480 -5.177 -7.186 1.00 0.00 H new ATOM 0 HG22 ILE A 682 49.064 -3.541 -7.575 1.00 0.00 H new ATOM 0 HG23 ILE A 682 47.473 -3.760 -6.808 1.00 0.00 H new ATOM 0 HD11 ILE A 682 45.887 -7.261 -9.204 1.00 0.00 H new ATOM 0 HD12 ILE A 682 47.131 -6.561 -10.267 1.00 0.00 H new ATOM 0 HD13 ILE A 682 47.523 -6.951 -8.575 1.00 0.00 H new ATOM 465 N LYS A 683 45.674 -2.877 -11.307 1.00 0.00 N ATOM 466 CA LYS A 683 45.384 -2.873 -12.766 1.00 0.00 C ATOM 467 C LYS A 683 45.588 -1.467 -13.340 1.00 0.00 C ATOM 468 O LYS A 683 46.141 -1.365 -14.423 1.00 0.00 O ATOM 469 CB LYS A 683 43.917 -3.296 -12.869 1.00 0.00 C ATOM 470 CG LYS A 683 43.456 -3.212 -14.323 1.00 0.00 C ATOM 471 CD LYS A 683 42.530 -4.389 -14.639 1.00 0.00 C ATOM 472 CE LYS A 683 41.249 -4.270 -13.809 1.00 0.00 C ATOM 473 NZ LYS A 683 40.149 -4.641 -14.743 1.00 0.00 N ATOM 474 OXT LYS A 683 45.189 -0.518 -12.687 1.00 0.00 O ATOM 0 H LYS A 683 44.852 -2.870 -10.704 1.00 0.00 H new ATOM 0 HA LYS A 683 46.041 -3.538 -13.327 1.00 0.00 H new ATOM 0 HB2 LYS A 683 43.795 -4.313 -12.497 1.00 0.00 H new ATOM 0 HB3 LYS A 683 43.298 -2.652 -12.244 1.00 0.00 H new ATOM 0 HG2 LYS A 683 42.935 -2.270 -14.496 1.00 0.00 H new ATOM 0 HG3 LYS A 683 44.318 -3.226 -14.989 1.00 0.00 H new ATOM 0 HD2 LYS A 683 42.287 -4.399 -15.702 1.00 0.00 H new ATOM 0 HD3 LYS A 683 43.033 -5.330 -14.418 1.00 0.00 H new ATOM 0 HE2 LYS A 683 41.275 -4.935 -12.946 1.00 0.00 H new ATOM 0 HE3 LYS A 683 41.118 -3.257 -13.428 1.00 0.00 H new ATOM 0 HZ1 LYS A 683 39.237 -4.583 -14.246 1.00 0.00 H new ATOM 0 HZ2 LYS A 683 40.145 -3.987 -15.552 1.00 0.00 H new ATOM 0 HZ3 LYS A 683 40.296 -5.612 -15.084 1.00 0.00 H new TER 488 LYS A 683