USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=6 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 55:sc= 0.671 USER MOD Single : A 667 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 668 ASN : amide:sc= -0.448 X(o=-0.45,f=0) USER MOD Single : A 671 SER OG : rot 180:sc= 0 USER MOD Single : A 674 SER OG : rot 180:sc=-0.00967 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+ 175:sc= -2.55! (180deg=-2.58!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 657 18.319 -28.223 -4.969 1.00 0.00 N ATOM 2 CA GLU A 657 18.507 -26.752 -4.821 1.00 0.00 C ATOM 3 C GLU A 657 19.999 -26.413 -4.755 1.00 0.00 C ATOM 4 O GLU A 657 20.795 -27.173 -4.238 1.00 0.00 O ATOM 5 CB GLU A 657 17.817 -26.395 -3.505 1.00 0.00 C ATOM 6 CG GLU A 657 16.365 -25.998 -3.780 1.00 0.00 C ATOM 7 CD GLU A 657 15.768 -25.345 -2.533 1.00 0.00 C ATOM 8 OE1 GLU A 657 16.486 -24.615 -1.869 1.00 0.00 O ATOM 9 OE2 GLU A 657 14.603 -25.585 -2.261 1.00 0.00 O ATOM 0 HA GLU A 657 18.093 -26.196 -5.662 1.00 0.00 H new ATOM 0 HB2 GLU A 657 17.850 -27.245 -2.823 1.00 0.00 H new ATOM 0 HB3 GLU A 657 18.343 -25.574 -3.017 1.00 0.00 H new ATOM 0 HG2 GLU A 657 16.319 -25.307 -4.622 1.00 0.00 H new ATOM 0 HG3 GLU A 657 15.783 -26.877 -4.057 1.00 0.00 H new ATOM 18 N LYS A 658 20.383 -25.274 -5.273 1.00 0.00 N ATOM 19 CA LYS A 658 21.825 -24.879 -5.243 1.00 0.00 C ATOM 20 C LYS A 658 22.698 -25.992 -5.831 1.00 0.00 C ATOM 21 O LYS A 658 23.603 -26.489 -5.188 1.00 0.00 O ATOM 22 CB LYS A 658 22.151 -24.663 -3.764 1.00 0.00 C ATOM 23 CG LYS A 658 23.474 -23.906 -3.637 1.00 0.00 C ATOM 24 CD LYS A 658 24.214 -24.376 -2.383 1.00 0.00 C ATOM 25 CE LYS A 658 25.616 -23.763 -2.356 1.00 0.00 C ATOM 26 NZ LYS A 658 26.349 -24.526 -1.309 1.00 0.00 N ATOM 0 H LYS A 658 19.760 -24.599 -5.716 1.00 0.00 H new ATOM 0 HA LYS A 658 22.016 -23.984 -5.836 1.00 0.00 H new ATOM 0 HB2 LYS A 658 21.351 -24.101 -3.283 1.00 0.00 H new ATOM 0 HB3 LYS A 658 22.219 -25.623 -3.252 1.00 0.00 H new ATOM 0 HG2 LYS A 658 24.089 -24.077 -4.520 1.00 0.00 H new ATOM 0 HG3 LYS A 658 23.287 -22.834 -3.581 1.00 0.00 H new ATOM 0 HD2 LYS A 658 23.661 -24.084 -1.491 1.00 0.00 H new ATOM 0 HD3 LYS A 658 24.281 -25.464 -2.374 1.00 0.00 H new ATOM 0 HE2 LYS A 658 26.105 -23.854 -3.326 1.00 0.00 H new ATOM 0 HE3 LYS A 658 25.578 -22.700 -2.116 1.00 0.00 H new ATOM 0 HZ1 LYS A 658 27.321 -24.163 -1.231 1.00 0.00 H new ATOM 0 HZ2 LYS A 658 25.864 -24.416 -0.396 1.00 0.00 H new ATOM 0 HZ3 LYS A 658 26.375 -25.533 -1.568 1.00 0.00 H new ATOM 40 N ASP A 659 22.433 -26.387 -7.048 1.00 0.00 N ATOM 41 CA ASP A 659 23.246 -27.468 -7.679 1.00 0.00 C ATOM 42 C ASP A 659 24.521 -26.882 -8.291 1.00 0.00 C ATOM 43 O ASP A 659 24.590 -25.707 -8.597 1.00 0.00 O ATOM 44 CB ASP A 659 22.348 -28.056 -8.767 1.00 0.00 C ATOM 45 CG ASP A 659 21.471 -29.156 -8.168 1.00 0.00 C ATOM 46 OD1 ASP A 659 21.945 -30.275 -8.065 1.00 0.00 O ATOM 47 OD2 ASP A 659 20.339 -28.860 -7.823 1.00 0.00 O ATOM 0 H ASP A 659 21.688 -26.008 -7.633 1.00 0.00 H new ATOM 0 HA ASP A 659 23.559 -28.224 -6.958 1.00 0.00 H new ATOM 0 HB2 ASP A 659 21.724 -27.274 -9.199 1.00 0.00 H new ATOM 0 HB3 ASP A 659 22.957 -28.462 -9.575 1.00 0.00 H new ATOM 52 N LEU A 660 25.530 -27.692 -8.473 1.00 0.00 N ATOM 53 CA LEU A 660 26.801 -27.183 -9.066 1.00 0.00 C ATOM 54 C LEU A 660 26.683 -27.108 -10.587 1.00 0.00 C ATOM 55 O LEU A 660 27.349 -26.325 -11.237 1.00 0.00 O ATOM 56 CB LEU A 660 27.864 -28.205 -8.662 1.00 0.00 C ATOM 57 CG LEU A 660 27.982 -28.241 -7.138 1.00 0.00 C ATOM 58 CD1 LEU A 660 28.916 -29.379 -6.724 1.00 0.00 C ATOM 59 CD2 LEU A 660 28.548 -26.910 -6.639 1.00 0.00 C ATOM 0 H LEU A 660 25.529 -28.684 -8.237 1.00 0.00 H new ATOM 0 HA LEU A 660 27.045 -26.180 -8.717 1.00 0.00 H new ATOM 0 HB2 LEU A 660 27.598 -29.192 -9.040 1.00 0.00 H new ATOM 0 HB3 LEU A 660 28.824 -27.942 -9.106 1.00 0.00 H new ATOM 0 HG LEU A 660 26.996 -28.404 -6.702 1.00 0.00 H new ATOM 0 HD11 LEU A 660 29.000 -29.404 -5.638 1.00 0.00 H new ATOM 0 HD12 LEU A 660 28.513 -30.328 -7.079 1.00 0.00 H new ATOM 0 HD13 LEU A 660 29.902 -29.218 -7.160 1.00 0.00 H new ATOM 0 HD21 LEU A 660 28.632 -26.935 -5.553 1.00 0.00 H new ATOM 0 HD22 LEU A 660 29.533 -26.747 -7.076 1.00 0.00 H new ATOM 0 HD23 LEU A 660 27.882 -26.099 -6.933 1.00 0.00 H new ATOM 71 N LEU A 661 25.838 -27.916 -11.150 1.00 0.00 N ATOM 72 CA LEU A 661 25.659 -27.911 -12.629 1.00 0.00 C ATOM 73 C LEU A 661 24.912 -26.662 -13.062 1.00 0.00 C ATOM 74 O LEU A 661 25.311 -25.948 -13.961 1.00 0.00 O ATOM 75 CB LEU A 661 24.834 -29.155 -12.923 1.00 0.00 C ATOM 76 CG LEU A 661 25.781 -30.340 -13.085 1.00 0.00 C ATOM 77 CD1 LEU A 661 25.372 -31.454 -12.126 1.00 0.00 C ATOM 78 CD2 LEU A 661 25.713 -30.844 -14.524 1.00 0.00 C ATOM 0 H LEU A 661 25.257 -28.587 -10.648 1.00 0.00 H new ATOM 0 HA LEU A 661 26.609 -27.913 -13.164 1.00 0.00 H new ATOM 0 HB2 LEU A 661 24.129 -29.342 -12.113 1.00 0.00 H new ATOM 0 HB3 LEU A 661 24.246 -29.014 -13.830 1.00 0.00 H new ATOM 0 HG LEU A 661 26.801 -30.030 -12.858 1.00 0.00 H new ATOM 0 HD11 LEU A 661 26.049 -32.301 -12.242 1.00 0.00 H new ATOM 0 HD12 LEU A 661 25.421 -31.088 -11.101 1.00 0.00 H new ATOM 0 HD13 LEU A 661 24.353 -31.771 -12.349 1.00 0.00 H new ATOM 0 HD21 LEU A 661 26.388 -31.691 -14.645 1.00 0.00 H new ATOM 0 HD22 LEU A 661 24.694 -31.157 -14.752 1.00 0.00 H new ATOM 0 HD23 LEU A 661 26.008 -30.045 -15.204 1.00 0.00 H new ATOM 90 N ALA A 662 23.832 -26.411 -12.412 1.00 0.00 N ATOM 91 CA ALA A 662 23.004 -25.218 -12.731 1.00 0.00 C ATOM 92 C ALA A 662 23.820 -23.951 -12.508 1.00 0.00 C ATOM 93 O ALA A 662 23.848 -23.394 -11.428 1.00 0.00 O ATOM 94 CB ALA A 662 21.839 -25.276 -11.746 1.00 0.00 C ATOM 0 H ALA A 662 23.471 -26.990 -11.654 1.00 0.00 H new ATOM 0 HA ALA A 662 22.665 -25.209 -13.767 1.00 0.00 H new ATOM 0 HB1 ALA A 662 21.177 -24.427 -11.915 1.00 0.00 H new ATOM 0 HB2 ALA A 662 21.284 -26.203 -11.892 1.00 0.00 H new ATOM 0 HB3 ALA A 662 22.223 -25.240 -10.726 1.00 0.00 H new ATOM 100 N LEU A 663 24.489 -23.500 -13.525 1.00 0.00 N ATOM 101 CA LEU A 663 25.317 -22.273 -13.390 1.00 0.00 C ATOM 102 C LEU A 663 24.446 -21.034 -13.197 1.00 0.00 C ATOM 103 O LEU A 663 24.934 -19.979 -12.843 1.00 0.00 O ATOM 104 CB LEU A 663 26.150 -22.212 -14.662 1.00 0.00 C ATOM 105 CG LEU A 663 27.426 -23.022 -14.419 1.00 0.00 C ATOM 106 CD1 LEU A 663 27.715 -23.920 -15.615 1.00 0.00 C ATOM 107 CD2 LEU A 663 28.602 -22.072 -14.190 1.00 0.00 C ATOM 0 H LEU A 663 24.499 -23.930 -14.450 1.00 0.00 H new ATOM 0 HA LEU A 663 25.957 -22.302 -12.508 1.00 0.00 H new ATOM 0 HB2 LEU A 663 25.592 -22.620 -15.505 1.00 0.00 H new ATOM 0 HB3 LEU A 663 26.394 -21.179 -14.911 1.00 0.00 H new ATOM 0 HG LEU A 663 27.287 -23.646 -13.536 1.00 0.00 H new ATOM 0 HD11 LEU A 663 28.625 -24.491 -15.430 1.00 0.00 H new ATOM 0 HD12 LEU A 663 26.881 -24.605 -15.765 1.00 0.00 H new ATOM 0 HD13 LEU A 663 27.846 -23.307 -16.507 1.00 0.00 H new ATOM 0 HD21 LEU A 663 29.509 -22.651 -14.017 1.00 0.00 H new ATOM 0 HD22 LEU A 663 28.736 -21.441 -15.068 1.00 0.00 H new ATOM 0 HD23 LEU A 663 28.400 -21.446 -13.321 1.00 0.00 H new ATOM 119 N ASP A 664 23.159 -21.152 -13.379 1.00 0.00 N ATOM 120 CA ASP A 664 22.278 -19.972 -13.149 1.00 0.00 C ATOM 121 C ASP A 664 22.411 -19.545 -11.680 1.00 0.00 C ATOM 122 O ASP A 664 22.176 -18.408 -11.323 1.00 0.00 O ATOM 123 CB ASP A 664 20.856 -20.457 -13.451 1.00 0.00 C ATOM 124 CG ASP A 664 20.517 -21.652 -12.556 1.00 0.00 C ATOM 125 OD1 ASP A 664 20.445 -21.464 -11.352 1.00 0.00 O ATOM 126 OD2 ASP A 664 20.334 -22.734 -13.089 1.00 0.00 O ATOM 0 H ASP A 664 22.683 -22.005 -13.674 1.00 0.00 H new ATOM 0 HA ASP A 664 22.536 -19.116 -13.773 1.00 0.00 H new ATOM 0 HB2 ASP A 664 20.143 -19.650 -13.282 1.00 0.00 H new ATOM 0 HB3 ASP A 664 20.774 -20.741 -14.500 1.00 0.00 H new ATOM 131 N SER A 665 22.802 -20.466 -10.834 1.00 0.00 N ATOM 132 CA SER A 665 22.980 -20.154 -9.386 1.00 0.00 C ATOM 133 C SER A 665 24.434 -19.755 -9.101 1.00 0.00 C ATOM 134 O SER A 665 24.739 -19.171 -8.079 1.00 0.00 O ATOM 135 CB SER A 665 22.627 -21.449 -8.656 1.00 0.00 C ATOM 136 OG SER A 665 21.318 -21.858 -9.031 1.00 0.00 O ATOM 0 H SER A 665 23.007 -21.432 -11.090 1.00 0.00 H new ATOM 0 HA SER A 665 22.355 -19.321 -9.065 1.00 0.00 H new ATOM 0 HB2 SER A 665 23.349 -22.228 -8.903 1.00 0.00 H new ATOM 0 HB3 SER A 665 22.678 -21.298 -7.578 1.00 0.00 H new ATOM 0 HG SER A 665 21.266 -21.936 -10.007 1.00 0.00 H new ATOM 142 N TRP A 666 25.329 -20.047 -10.010 1.00 0.00 N ATOM 143 CA TRP A 666 26.761 -19.666 -9.817 1.00 0.00 C ATOM 144 C TRP A 666 26.894 -18.146 -9.884 1.00 0.00 C ATOM 145 O TRP A 666 27.724 -17.555 -9.223 1.00 0.00 O ATOM 146 CB TRP A 666 27.503 -20.296 -10.988 1.00 0.00 C ATOM 147 CG TRP A 666 27.931 -21.674 -10.652 1.00 0.00 C ATOM 148 CD1 TRP A 666 27.186 -22.787 -10.762 1.00 0.00 C ATOM 149 CD2 TRP A 666 29.211 -22.083 -10.162 1.00 0.00 C ATOM 150 NE1 TRP A 666 27.957 -23.875 -10.397 1.00 0.00 N ATOM 151 CE2 TRP A 666 29.223 -23.481 -10.000 1.00 0.00 C ATOM 152 CE3 TRP A 666 30.348 -21.355 -9.855 1.00 0.00 C ATOM 153 CZ2 TRP A 666 30.359 -24.146 -9.537 1.00 0.00 C ATOM 154 CZ3 TRP A 666 31.501 -22.006 -9.384 1.00 0.00 C ATOM 155 CH2 TRP A 666 31.506 -23.404 -9.225 1.00 0.00 C ATOM 0 H TRP A 666 25.128 -20.536 -10.882 1.00 0.00 H new ATOM 0 HA TRP A 666 27.153 -19.999 -8.856 1.00 0.00 H new ATOM 0 HB2 TRP A 666 26.859 -20.313 -11.867 1.00 0.00 H new ATOM 0 HB3 TRP A 666 28.373 -19.691 -11.242 1.00 0.00 H new ATOM 0 HD1 TRP A 666 26.155 -22.825 -11.083 1.00 0.00 H new ATOM 0 HE1 TRP A 666 27.635 -24.843 -10.418 1.00 0.00 H new ATOM 0 HE3 TRP A 666 30.349 -20.282 -9.978 1.00 0.00 H new ATOM 0 HZ2 TRP A 666 30.354 -25.220 -9.421 1.00 0.00 H new ATOM 0 HZ3 TRP A 666 32.384 -21.433 -9.144 1.00 0.00 H new ATOM 0 HH2 TRP A 666 32.392 -23.904 -8.863 1.00 0.00 H new ATOM 166 N LYS A 667 26.074 -17.510 -10.681 1.00 0.00 N ATOM 167 CA LYS A 667 26.132 -16.022 -10.802 1.00 0.00 C ATOM 168 C LYS A 667 26.115 -15.374 -9.417 1.00 0.00 C ATOM 169 O LYS A 667 26.847 -14.442 -9.148 1.00 0.00 O ATOM 170 CB LYS A 667 24.864 -15.648 -11.571 1.00 0.00 C ATOM 171 CG LYS A 667 25.002 -16.090 -13.029 1.00 0.00 C ATOM 172 CD LYS A 667 23.969 -15.356 -13.886 1.00 0.00 C ATOM 173 CE LYS A 667 22.590 -15.988 -13.679 1.00 0.00 C ATOM 174 NZ LYS A 667 21.653 -15.123 -14.447 1.00 0.00 N ATOM 0 H LYS A 667 25.362 -17.960 -11.257 1.00 0.00 H new ATOM 0 HA LYS A 667 27.040 -15.684 -11.302 1.00 0.00 H new ATOM 0 HB2 LYS A 667 23.996 -16.125 -11.116 1.00 0.00 H new ATOM 0 HB3 LYS A 667 24.699 -14.572 -11.520 1.00 0.00 H new ATOM 0 HG2 LYS A 667 26.008 -15.877 -13.391 1.00 0.00 H new ATOM 0 HG3 LYS A 667 24.856 -17.167 -13.109 1.00 0.00 H new ATOM 0 HD2 LYS A 667 23.941 -14.300 -13.616 1.00 0.00 H new ATOM 0 HD3 LYS A 667 24.250 -15.408 -14.938 1.00 0.00 H new ATOM 0 HE2 LYS A 667 22.568 -17.015 -14.043 1.00 0.00 H new ATOM 0 HE3 LYS A 667 22.324 -16.018 -12.622 1.00 0.00 H new ATOM 0 HZ1 LYS A 667 20.685 -15.492 -14.354 1.00 0.00 H new ATOM 0 HZ2 LYS A 667 21.691 -14.153 -14.074 1.00 0.00 H new ATOM 0 HZ3 LYS A 667 21.927 -15.119 -15.450 1.00 0.00 H new ATOM 188 N ASN A 668 25.301 -15.882 -8.530 1.00 0.00 N ATOM 189 CA ASN A 668 25.257 -15.317 -7.153 1.00 0.00 C ATOM 190 C ASN A 668 26.612 -15.545 -6.486 1.00 0.00 C ATOM 191 O ASN A 668 27.029 -14.791 -5.627 1.00 0.00 O ATOM 192 CB ASN A 668 24.150 -16.082 -6.426 1.00 0.00 C ATOM 193 CG ASN A 668 22.806 -15.397 -6.677 1.00 0.00 C ATOM 194 OD1 ASN A 668 22.092 -15.073 -5.749 1.00 0.00 O ATOM 195 ND2 ASN A 668 22.427 -15.160 -7.904 1.00 0.00 N ATOM 0 H ASN A 668 24.666 -16.662 -8.701 1.00 0.00 H new ATOM 0 HA ASN A 668 25.056 -14.246 -7.140 1.00 0.00 H new ATOM 0 HB2 ASN A 668 24.115 -17.113 -6.777 1.00 0.00 H new ATOM 0 HB3 ASN A 668 24.359 -16.116 -5.357 1.00 0.00 H new ATOM 0 HD21 ASN A 668 21.533 -14.703 -8.082 1.00 0.00 H new ATOM 0 HD22 ASN A 668 23.025 -15.431 -8.684 1.00 0.00 H new ATOM 202 N LEU A 669 27.311 -16.570 -6.894 1.00 0.00 N ATOM 203 CA LEU A 669 28.649 -16.831 -6.300 1.00 0.00 C ATOM 204 C LEU A 669 29.686 -15.945 -6.992 1.00 0.00 C ATOM 205 O LEU A 669 30.620 -15.468 -6.377 1.00 0.00 O ATOM 206 CB LEU A 669 28.925 -18.305 -6.572 1.00 0.00 C ATOM 207 CG LEU A 669 30.130 -18.752 -5.748 1.00 0.00 C ATOM 208 CD1 LEU A 669 29.895 -20.169 -5.234 1.00 0.00 C ATOM 209 CD2 LEU A 669 31.381 -18.722 -6.625 1.00 0.00 C ATOM 0 H LEU A 669 27.013 -17.233 -7.609 1.00 0.00 H new ATOM 0 HA LEU A 669 28.691 -16.611 -5.233 1.00 0.00 H new ATOM 0 HB2 LEU A 669 28.051 -18.904 -6.315 1.00 0.00 H new ATOM 0 HB3 LEU A 669 29.117 -18.461 -7.633 1.00 0.00 H new ATOM 0 HG LEU A 669 30.266 -18.080 -4.901 1.00 0.00 H new ATOM 0 HD11 LEU A 669 30.755 -20.490 -4.645 1.00 0.00 H new ATOM 0 HD12 LEU A 669 29.001 -20.186 -4.610 1.00 0.00 H new ATOM 0 HD13 LEU A 669 29.761 -20.845 -6.079 1.00 0.00 H new ATOM 0 HD21 LEU A 669 32.243 -19.041 -6.040 1.00 0.00 H new ATOM 0 HD22 LEU A 669 31.248 -19.396 -7.472 1.00 0.00 H new ATOM 0 HD23 LEU A 669 31.545 -17.708 -6.990 1.00 0.00 H new ATOM 221 N TRP A 670 29.514 -15.705 -8.269 1.00 0.00 N ATOM 222 CA TRP A 670 30.477 -14.829 -8.998 1.00 0.00 C ATOM 223 C TRP A 670 30.457 -13.441 -8.363 1.00 0.00 C ATOM 224 O TRP A 670 31.460 -12.757 -8.306 1.00 0.00 O ATOM 225 CB TRP A 670 29.970 -14.785 -10.435 1.00 0.00 C ATOM 226 CG TRP A 670 30.374 -16.022 -11.183 1.00 0.00 C ATOM 227 CD1 TRP A 670 29.962 -16.304 -12.434 1.00 0.00 C ATOM 228 CD2 TRP A 670 31.240 -17.135 -10.778 1.00 0.00 C ATOM 229 NE1 TRP A 670 30.513 -17.504 -12.835 1.00 0.00 N ATOM 230 CE2 TRP A 670 31.307 -18.056 -11.854 1.00 0.00 C ATOM 231 CE3 TRP A 670 31.969 -17.439 -9.608 1.00 0.00 C ATOM 232 CZ2 TRP A 670 32.063 -19.226 -11.773 1.00 0.00 C ATOM 233 CZ3 TRP A 670 32.729 -18.617 -9.527 1.00 0.00 C ATOM 234 CH2 TRP A 670 32.776 -19.508 -10.607 1.00 0.00 C ATOM 0 H TRP A 670 28.751 -16.077 -8.834 1.00 0.00 H new ATOM 0 HA TRP A 670 31.504 -15.193 -8.959 1.00 0.00 H new ATOM 0 HB2 TRP A 670 28.884 -14.691 -10.439 1.00 0.00 H new ATOM 0 HB3 TRP A 670 30.368 -13.904 -10.939 1.00 0.00 H new ATOM 0 HD1 TRP A 670 29.304 -15.688 -13.029 1.00 0.00 H new ATOM 0 HE1 TRP A 670 30.352 -17.931 -13.747 1.00 0.00 H new ATOM 0 HE3 TRP A 670 31.942 -16.760 -8.768 1.00 0.00 H new ATOM 0 HZ2 TRP A 670 32.096 -19.910 -12.608 1.00 0.00 H new ATOM 0 HZ3 TRP A 670 33.281 -18.838 -8.626 1.00 0.00 H new ATOM 0 HH2 TRP A 670 33.363 -20.412 -10.537 1.00 0.00 H new ATOM 245 N SER A 671 29.320 -13.026 -7.873 1.00 0.00 N ATOM 246 CA SER A 671 29.220 -11.691 -7.224 1.00 0.00 C ATOM 247 C SER A 671 30.037 -11.684 -5.934 1.00 0.00 C ATOM 248 O SER A 671 30.549 -10.670 -5.502 1.00 0.00 O ATOM 249 CB SER A 671 27.736 -11.537 -6.894 1.00 0.00 C ATOM 250 OG SER A 671 27.533 -10.314 -6.199 1.00 0.00 O ATOM 0 H SER A 671 28.451 -13.560 -7.896 1.00 0.00 H new ATOM 0 HA SER A 671 29.594 -10.887 -7.858 1.00 0.00 H new ATOM 0 HB2 SER A 671 27.145 -11.550 -7.810 1.00 0.00 H new ATOM 0 HB3 SER A 671 27.398 -12.375 -6.284 1.00 0.00 H new ATOM 0 HG SER A 671 26.582 -10.212 -5.987 1.00 0.00 H new ATOM 256 N TRP A 672 30.128 -12.826 -5.303 1.00 0.00 N ATOM 257 CA TRP A 672 30.870 -12.939 -4.015 1.00 0.00 C ATOM 258 C TRP A 672 32.368 -12.709 -4.226 1.00 0.00 C ATOM 259 O TRP A 672 33.067 -12.231 -3.355 1.00 0.00 O ATOM 260 CB TRP A 672 30.617 -14.380 -3.559 1.00 0.00 C ATOM 261 CG TRP A 672 30.263 -14.402 -2.111 1.00 0.00 C ATOM 262 CD1 TRP A 672 29.159 -13.838 -1.572 1.00 0.00 C ATOM 263 CD2 TRP A 672 30.989 -15.018 -1.009 1.00 0.00 C ATOM 264 NE1 TRP A 672 29.166 -14.060 -0.206 1.00 0.00 N ATOM 265 CE2 TRP A 672 30.274 -14.784 0.188 1.00 0.00 C ATOM 266 CE3 TRP A 672 32.189 -15.747 -0.937 1.00 0.00 C ATOM 267 CZ2 TRP A 672 30.735 -15.257 1.417 1.00 0.00 C ATOM 268 CZ3 TRP A 672 32.655 -16.225 0.298 1.00 0.00 C ATOM 269 CH2 TRP A 672 31.929 -15.980 1.473 1.00 0.00 C ATOM 0 H TRP A 672 29.713 -13.697 -5.632 1.00 0.00 H new ATOM 0 HA TRP A 672 30.542 -12.199 -3.285 1.00 0.00 H new ATOM 0 HB2 TRP A 672 29.810 -14.819 -4.146 1.00 0.00 H new ATOM 0 HB3 TRP A 672 31.505 -14.987 -3.734 1.00 0.00 H new ATOM 0 HD1 TRP A 672 28.397 -13.302 -2.118 1.00 0.00 H new ATOM 0 HE1 TRP A 672 28.442 -13.729 0.432 1.00 0.00 H new ATOM 0 HE3 TRP A 672 32.755 -15.940 -1.836 1.00 0.00 H new ATOM 0 HZ2 TRP A 672 30.173 -15.065 2.319 1.00 0.00 H new ATOM 0 HZ3 TRP A 672 33.578 -16.785 0.344 1.00 0.00 H new ATOM 0 HH2 TRP A 672 32.293 -16.350 2.420 1.00 0.00 H new ATOM 280 N PHE A 673 32.858 -13.054 -5.386 1.00 0.00 N ATOM 281 CA PHE A 673 34.308 -12.872 -5.683 1.00 0.00 C ATOM 282 C PHE A 673 34.589 -11.419 -6.067 1.00 0.00 C ATOM 283 O PHE A 673 35.046 -11.125 -7.154 1.00 0.00 O ATOM 284 CB PHE A 673 34.573 -13.789 -6.868 1.00 0.00 C ATOM 285 CG PHE A 673 35.084 -15.122 -6.375 1.00 0.00 C ATOM 286 CD1 PHE A 673 34.273 -15.928 -5.569 1.00 0.00 C ATOM 287 CD2 PHE A 673 36.371 -15.551 -6.724 1.00 0.00 C ATOM 288 CE1 PHE A 673 34.747 -17.163 -5.111 1.00 0.00 C ATOM 289 CE2 PHE A 673 36.845 -16.786 -6.267 1.00 0.00 C ATOM 290 CZ PHE A 673 36.034 -17.592 -5.460 1.00 0.00 C ATOM 0 H PHE A 673 32.311 -13.457 -6.147 1.00 0.00 H new ATOM 0 HA PHE A 673 34.941 -13.105 -4.827 1.00 0.00 H new ATOM 0 HB2 PHE A 673 33.658 -13.930 -7.443 1.00 0.00 H new ATOM 0 HB3 PHE A 673 35.303 -13.333 -7.537 1.00 0.00 H new ATOM 0 HD1 PHE A 673 33.281 -15.597 -5.300 1.00 0.00 H new ATOM 0 HD2 PHE A 673 36.998 -14.929 -7.346 1.00 0.00 H new ATOM 0 HE1 PHE A 673 34.121 -17.785 -4.489 1.00 0.00 H new ATOM 0 HE2 PHE A 673 37.837 -17.117 -6.537 1.00 0.00 H new ATOM 0 HZ PHE A 673 36.400 -18.544 -5.106 1.00 0.00 H new ATOM 300 N SER A 674 34.315 -10.515 -5.178 1.00 0.00 N ATOM 301 CA SER A 674 34.555 -9.070 -5.467 1.00 0.00 C ATOM 302 C SER A 674 35.969 -8.667 -5.038 1.00 0.00 C ATOM 303 O SER A 674 36.183 -7.595 -4.506 1.00 0.00 O ATOM 304 CB SER A 674 33.511 -8.322 -4.640 1.00 0.00 C ATOM 305 OG SER A 674 33.278 -7.046 -5.222 1.00 0.00 O ATOM 0 H SER A 674 33.931 -10.711 -4.253 1.00 0.00 H new ATOM 0 HA SER A 674 34.472 -8.845 -6.530 1.00 0.00 H new ATOM 0 HB2 SER A 674 32.583 -8.892 -4.602 1.00 0.00 H new ATOM 0 HB3 SER A 674 33.857 -8.208 -3.613 1.00 0.00 H new ATOM 0 HG SER A 674 32.607 -6.564 -4.695 1.00 0.00 H new ATOM 311 N ILE A 675 36.935 -9.517 -5.267 1.00 0.00 N ATOM 312 CA ILE A 675 38.334 -9.194 -4.880 1.00 0.00 C ATOM 313 C ILE A 675 38.777 -7.903 -5.541 1.00 0.00 C ATOM 314 O ILE A 675 39.352 -7.037 -4.911 1.00 0.00 O ATOM 315 CB ILE A 675 39.129 -10.379 -5.413 1.00 0.00 C ATOM 316 CG1 ILE A 675 38.871 -11.577 -4.510 1.00 0.00 C ATOM 317 CG2 ILE A 675 40.624 -10.053 -5.452 1.00 0.00 C ATOM 318 CD1 ILE A 675 39.165 -11.179 -3.070 1.00 0.00 C ATOM 0 H ILE A 675 36.811 -10.428 -5.709 1.00 0.00 H new ATOM 0 HA ILE A 675 38.464 -9.047 -3.808 1.00 0.00 H new ATOM 0 HB ILE A 675 38.812 -10.605 -6.431 1.00 0.00 H new ATOM 0 HG12 ILE A 675 37.837 -11.907 -4.607 1.00 0.00 H new ATOM 0 HG13 ILE A 675 39.502 -12.415 -4.806 1.00 0.00 H new ATOM 0 HG21 ILE A 675 41.174 -10.912 -5.836 1.00 0.00 H new ATOM 0 HG22 ILE A 675 40.792 -9.195 -6.102 1.00 0.00 H new ATOM 0 HG23 ILE A 675 40.972 -9.819 -4.446 1.00 0.00 H new ATOM 0 HD11 ILE A 675 38.984 -12.030 -2.413 1.00 0.00 H new ATOM 0 HD12 ILE A 675 40.206 -10.869 -2.984 1.00 0.00 H new ATOM 0 HD13 ILE A 675 38.516 -10.353 -2.781 1.00 0.00 H new ATOM 330 N THR A 676 38.530 -7.768 -6.809 1.00 0.00 N ATOM 331 CA THR A 676 38.948 -6.530 -7.517 1.00 0.00 C ATOM 332 C THR A 676 38.495 -5.299 -6.717 1.00 0.00 C ATOM 333 O THR A 676 39.023 -4.214 -6.858 1.00 0.00 O ATOM 334 CB THR A 676 38.222 -6.593 -8.860 1.00 0.00 C ATOM 335 OG1 THR A 676 38.628 -5.500 -9.671 1.00 0.00 O ATOM 336 CG2 THR A 676 36.710 -6.535 -8.633 1.00 0.00 C ATOM 0 H THR A 676 38.056 -8.461 -7.388 1.00 0.00 H new ATOM 0 HA THR A 676 40.029 -6.455 -7.638 1.00 0.00 H new ATOM 0 HB THR A 676 38.472 -7.527 -9.362 1.00 0.00 H new ATOM 0 HG1 THR A 676 38.163 -5.542 -10.533 1.00 0.00 H new ATOM 0 HG21 THR A 676 36.196 -6.580 -9.593 1.00 0.00 H new ATOM 0 HG22 THR A 676 36.402 -7.379 -8.016 1.00 0.00 H new ATOM 0 HG23 THR A 676 36.453 -5.604 -8.128 1.00 0.00 H new ATOM 344 N ASN A 677 37.534 -5.494 -5.850 1.00 0.00 N ATOM 345 CA ASN A 677 37.043 -4.379 -4.992 1.00 0.00 C ATOM 346 C ASN A 677 37.985 -4.211 -3.801 1.00 0.00 C ATOM 347 O ASN A 677 38.233 -3.120 -3.332 1.00 0.00 O ATOM 348 CB ASN A 677 35.658 -4.822 -4.519 1.00 0.00 C ATOM 349 CG ASN A 677 34.876 -3.606 -4.020 1.00 0.00 C ATOM 350 OD1 ASN A 677 34.700 -3.427 -2.831 1.00 0.00 O ATOM 351 ND2 ASN A 677 34.395 -2.755 -4.885 1.00 0.00 N ATOM 0 H ASN A 677 37.066 -6.388 -5.700 1.00 0.00 H new ATOM 0 HA ASN A 677 37.002 -3.426 -5.519 1.00 0.00 H new ATOM 0 HB2 ASN A 677 35.120 -5.304 -5.336 1.00 0.00 H new ATOM 0 HB3 ASN A 677 35.753 -5.559 -3.721 1.00 0.00 H new ATOM 0 HD21 ASN A 677 33.872 -1.941 -4.563 1.00 0.00 H new ATOM 0 HD22 ASN A 677 34.542 -2.904 -5.883 1.00 0.00 H new ATOM 358 N TRP A 678 38.509 -5.303 -3.314 1.00 0.00 N ATOM 359 CA TRP A 678 39.433 -5.250 -2.165 1.00 0.00 C ATOM 360 C TRP A 678 40.844 -4.884 -2.636 1.00 0.00 C ATOM 361 O TRP A 678 41.629 -4.313 -1.904 1.00 0.00 O ATOM 362 CB TRP A 678 39.373 -6.656 -1.570 1.00 0.00 C ATOM 363 CG TRP A 678 40.641 -7.376 -1.830 1.00 0.00 C ATOM 364 CD1 TRP A 678 40.884 -8.195 -2.854 1.00 0.00 C ATOM 365 CD2 TRP A 678 41.835 -7.317 -1.059 1.00 0.00 C ATOM 366 NE1 TRP A 678 42.180 -8.681 -2.739 1.00 0.00 N ATOM 367 CE2 TRP A 678 42.811 -8.149 -1.631 1.00 0.00 C ATOM 368 CE3 TRP A 678 42.127 -6.616 0.081 1.00 0.00 C ATOM 369 CZ2 TRP A 678 44.077 -8.278 -1.057 1.00 0.00 C ATOM 370 CZ3 TRP A 678 43.393 -6.721 0.681 1.00 0.00 C ATOM 371 CH2 TRP A 678 44.371 -7.556 0.110 1.00 0.00 C ATOM 0 H TRP A 678 38.328 -6.240 -3.675 1.00 0.00 H new ATOM 0 HA TRP A 678 39.163 -4.493 -1.429 1.00 0.00 H new ATOM 0 HB2 TRP A 678 39.193 -6.597 -0.497 1.00 0.00 H new ATOM 0 HB3 TRP A 678 38.538 -7.207 -2.003 1.00 0.00 H new ATOM 0 HD1 TRP A 678 40.188 -8.440 -3.643 1.00 0.00 H new ATOM 0 HE1 TRP A 678 42.609 -9.343 -3.386 1.00 0.00 H new ATOM 0 HE3 TRP A 678 41.377 -5.977 0.523 1.00 0.00 H new ATOM 0 HZ2 TRP A 678 44.819 -8.923 -1.504 1.00 0.00 H new ATOM 0 HZ3 TRP A 678 43.615 -6.162 1.578 1.00 0.00 H new ATOM 0 HH2 TRP A 678 45.345 -7.641 0.568 1.00 0.00 H new ATOM 382 N LEU A 679 41.163 -5.210 -3.858 1.00 0.00 N ATOM 383 CA LEU A 679 42.516 -4.888 -4.392 1.00 0.00 C ATOM 384 C LEU A 679 42.598 -3.411 -4.793 1.00 0.00 C ATOM 385 O LEU A 679 43.669 -2.862 -4.952 1.00 0.00 O ATOM 386 CB LEU A 679 42.691 -5.777 -5.613 1.00 0.00 C ATOM 387 CG LEU A 679 43.294 -7.117 -5.191 1.00 0.00 C ATOM 388 CD1 LEU A 679 43.763 -7.844 -6.432 1.00 0.00 C ATOM 389 CD2 LEU A 679 44.500 -6.904 -4.268 1.00 0.00 C ATOM 0 H LEU A 679 40.543 -5.687 -4.512 1.00 0.00 H new ATOM 0 HA LEU A 679 43.295 -5.059 -3.649 1.00 0.00 H new ATOM 0 HB2 LEU A 679 41.729 -5.937 -6.099 1.00 0.00 H new ATOM 0 HB3 LEU A 679 43.339 -5.289 -6.341 1.00 0.00 H new ATOM 0 HG LEU A 679 42.538 -7.693 -4.658 1.00 0.00 H new ATOM 0 HD11 LEU A 679 44.197 -8.803 -6.150 1.00 0.00 H new ATOM 0 HD12 LEU A 679 42.916 -8.010 -7.098 1.00 0.00 H new ATOM 0 HD13 LEU A 679 44.514 -7.243 -6.944 1.00 0.00 H new ATOM 0 HD21 LEU A 679 44.913 -7.871 -3.980 1.00 0.00 H new ATOM 0 HD22 LEU A 679 45.261 -6.325 -4.792 1.00 0.00 H new ATOM 0 HD23 LEU A 679 44.184 -6.364 -3.375 1.00 0.00 H new ATOM 401 N TRP A 680 41.476 -2.765 -4.961 1.00 0.00 N ATOM 402 CA TRP A 680 41.496 -1.325 -5.350 1.00 0.00 C ATOM 403 C TRP A 680 42.016 -0.469 -4.181 1.00 0.00 C ATOM 404 O TRP A 680 42.501 0.628 -4.371 1.00 0.00 O ATOM 405 CB TRP A 680 40.034 -1.002 -5.720 1.00 0.00 C ATOM 406 CG TRP A 680 39.470 0.076 -4.846 1.00 0.00 C ATOM 407 CD1 TRP A 680 38.504 -0.110 -3.919 1.00 0.00 C ATOM 408 CD2 TRP A 680 39.805 1.495 -4.809 1.00 0.00 C ATOM 409 NE1 TRP A 680 38.227 1.097 -3.311 1.00 0.00 N ATOM 410 CE2 TRP A 680 39.004 2.118 -3.823 1.00 0.00 C ATOM 411 CE3 TRP A 680 40.718 2.292 -5.522 1.00 0.00 C ATOM 412 CZ2 TRP A 680 39.104 3.484 -3.556 1.00 0.00 C ATOM 413 CZ3 TRP A 680 40.821 3.667 -5.257 1.00 0.00 C ATOM 414 CH2 TRP A 680 40.014 4.262 -4.275 1.00 0.00 C ATOM 0 H TRP A 680 40.547 -3.171 -4.846 1.00 0.00 H new ATOM 0 HA TRP A 680 42.163 -1.111 -6.185 1.00 0.00 H new ATOM 0 HB2 TRP A 680 39.982 -0.690 -6.763 1.00 0.00 H new ATOM 0 HB3 TRP A 680 39.427 -1.902 -5.626 1.00 0.00 H new ATOM 0 HD1 TRP A 680 38.026 -1.051 -3.691 1.00 0.00 H new ATOM 0 HE1 TRP A 680 37.533 1.220 -2.574 1.00 0.00 H new ATOM 0 HE3 TRP A 680 41.344 1.843 -6.279 1.00 0.00 H new ATOM 0 HZ2 TRP A 680 38.482 3.937 -2.798 1.00 0.00 H new ATOM 0 HZ3 TRP A 680 41.525 4.270 -5.812 1.00 0.00 H new ATOM 0 HH2 TRP A 680 40.097 5.320 -4.076 1.00 0.00 H new ATOM 425 N TYR A 681 41.940 -0.983 -2.979 1.00 0.00 N ATOM 426 CA TYR A 681 42.454 -0.215 -1.803 1.00 0.00 C ATOM 427 C TYR A 681 43.988 -0.221 -1.824 1.00 0.00 C ATOM 428 O TYR A 681 44.623 0.606 -1.197 1.00 0.00 O ATOM 429 CB TYR A 681 41.919 -0.964 -0.579 1.00 0.00 C ATOM 430 CG TYR A 681 42.455 -0.326 0.683 1.00 0.00 C ATOM 431 CD1 TYR A 681 41.749 0.718 1.293 1.00 0.00 C ATOM 432 CD2 TYR A 681 43.656 -0.779 1.241 1.00 0.00 C ATOM 433 CE1 TYR A 681 42.244 1.309 2.462 1.00 0.00 C ATOM 434 CE2 TYR A 681 44.152 -0.188 2.409 1.00 0.00 C ATOM 435 CZ TYR A 681 43.446 0.855 3.019 1.00 0.00 C ATOM 436 OH TYR A 681 43.935 1.437 4.172 1.00 0.00 O ATOM 0 H TYR A 681 41.546 -1.898 -2.761 1.00 0.00 H new ATOM 0 HA TYR A 681 42.136 0.828 -1.802 1.00 0.00 H new ATOM 0 HB2 TYR A 681 40.829 -0.942 -0.575 1.00 0.00 H new ATOM 0 HB3 TYR A 681 42.216 -2.012 -0.623 1.00 0.00 H new ATOM 0 HD1 TYR A 681 40.823 1.068 0.862 1.00 0.00 H new ATOM 0 HD2 TYR A 681 44.200 -1.585 0.770 1.00 0.00 H new ATOM 0 HE1 TYR A 681 41.700 2.114 2.933 1.00 0.00 H new ATOM 0 HE2 TYR A 681 45.079 -0.537 2.839 1.00 0.00 H new ATOM 0 HH TYR A 681 44.777 1.004 4.425 1.00 0.00 H new ATOM 446 N ILE A 682 44.592 -1.139 -2.529 1.00 0.00 N ATOM 447 CA ILE A 682 46.076 -1.180 -2.569 1.00 0.00 C ATOM 448 C ILE A 682 46.603 -0.995 -3.991 1.00 0.00 C ATOM 449 O ILE A 682 47.787 -0.821 -4.207 1.00 0.00 O ATOM 450 CB ILE A 682 46.457 -2.545 -2.037 1.00 0.00 C ATOM 451 CG1 ILE A 682 45.530 -3.611 -2.597 1.00 0.00 C ATOM 452 CG2 ILE A 682 46.378 -2.548 -0.511 1.00 0.00 C ATOM 453 CD1 ILE A 682 46.330 -4.887 -2.800 1.00 0.00 C ATOM 0 H ILE A 682 44.121 -1.859 -3.077 1.00 0.00 H new ATOM 0 HA ILE A 682 46.508 -0.373 -1.977 1.00 0.00 H new ATOM 0 HB ILE A 682 47.478 -2.767 -2.348 1.00 0.00 H new ATOM 0 HG12 ILE A 682 44.700 -3.789 -1.913 1.00 0.00 H new ATOM 0 HG13 ILE A 682 45.099 -3.280 -3.542 1.00 0.00 H new ATOM 0 HG21 ILE A 682 46.653 -3.533 -0.134 1.00 0.00 H new ATOM 0 HG22 ILE A 682 47.063 -1.801 -0.110 1.00 0.00 H new ATOM 0 HG23 ILE A 682 45.361 -2.312 -0.199 1.00 0.00 H new ATOM 0 HD11 ILE A 682 45.680 -5.664 -3.202 1.00 0.00 H new ATOM 0 HD12 ILE A 682 47.145 -4.698 -3.499 1.00 0.00 H new ATOM 0 HD13 ILE A 682 46.740 -5.215 -1.845 1.00 0.00 H new ATOM 465 N LYS A 683 45.736 -1.036 -4.960 1.00 0.00 N ATOM 466 CA LYS A 683 46.185 -0.869 -6.373 1.00 0.00 C ATOM 467 C LYS A 683 46.722 0.550 -6.592 1.00 0.00 C ATOM 468 O LYS A 683 45.932 1.477 -6.524 1.00 0.00 O ATOM 469 CB LYS A 683 44.933 -1.106 -7.224 1.00 0.00 C ATOM 470 CG LYS A 683 45.226 -2.167 -8.291 1.00 0.00 C ATOM 471 CD LYS A 683 44.379 -3.414 -8.024 1.00 0.00 C ATOM 472 CE LYS A 683 44.431 -4.337 -9.242 1.00 0.00 C ATOM 473 NZ LYS A 683 43.882 -5.636 -8.763 1.00 0.00 N ATOM 474 OXT LYS A 683 47.912 0.683 -6.823 1.00 0.00 O ATOM 0 H LYS A 683 44.733 -1.178 -4.838 1.00 0.00 H new ATOM 0 HA LYS A 683 46.988 -1.558 -6.633 1.00 0.00 H new ATOM 0 HB2 LYS A 683 44.108 -1.432 -6.591 1.00 0.00 H new ATOM 0 HB3 LYS A 683 44.623 -0.175 -7.699 1.00 0.00 H new ATOM 0 HG2 LYS A 683 45.005 -1.771 -9.282 1.00 0.00 H new ATOM 0 HG3 LYS A 683 46.285 -2.425 -8.280 1.00 0.00 H new ATOM 0 HD2 LYS A 683 44.750 -3.937 -7.142 1.00 0.00 H new ATOM 0 HD3 LYS A 683 43.348 -3.128 -7.815 1.00 0.00 H new ATOM 0 HE2 LYS A 683 43.839 -3.938 -10.066 1.00 0.00 H new ATOM 0 HE3 LYS A 683 45.451 -4.450 -9.608 1.00 0.00 H new ATOM 0 HZ1 LYS A 683 43.806 -6.297 -9.563 1.00 0.00 H new ATOM 0 HZ2 LYS A 683 44.516 -6.036 -8.042 1.00 0.00 H new ATOM 0 HZ3 LYS A 683 42.940 -5.483 -8.349 1.00 0.00 H new TER 488 LYS A 683