USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 209 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 654 TYR OH : rot 180:sc= 0 USER MOD Single : A 655 SER OG : rot 152:sc= -3.11! USER MOD Single : A 657 GLN : amide:sc= -0.235 K(o=-0.24,f=-2.6!) USER MOD Single : A 661 TYR OH : rot 180:sc= 0 USER MOD Single : A 662 TYR OH : rot 180:sc= 0 USER MOD Single : A 664 SER OG : rot 7:sc= 0.927 USER MOD Single : A 667 LYS NZ :NH3+ -179:sc= -0.351 (180deg=-0.352) USER MOD Single : A 676 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 677 THR OG1 : rot 73:sc= -1.14! USER MOD Single : A 679 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 31 N TYR A 654 4.781 2.744 7.314 1.00 0.00 N ATOM 32 CA TYR A 654 5.149 2.364 5.952 1.00 0.00 C ATOM 33 C TYR A 654 3.965 2.483 4.996 1.00 0.00 C ATOM 34 O TYR A 654 4.137 2.425 3.779 1.00 0.00 O ATOM 35 CB TYR A 654 5.704 0.933 5.923 1.00 0.00 C ATOM 36 CG TYR A 654 4.709 -0.150 6.317 1.00 0.00 C ATOM 37 CD1 TYR A 654 3.525 0.150 6.989 1.00 0.00 C ATOM 38 CD2 TYR A 654 4.965 -1.486 6.019 1.00 0.00 C ATOM 39 CE1 TYR A 654 2.638 -0.834 7.349 1.00 0.00 C ATOM 40 CE2 TYR A 654 4.074 -2.480 6.379 1.00 0.00 C ATOM 41 CZ TYR A 654 2.913 -2.149 7.044 1.00 0.00 C ATOM 42 OH TYR A 654 2.025 -3.136 7.405 1.00 0.00 O ATOM 0 HA TYR A 654 5.923 3.055 5.618 1.00 0.00 H new ATOM 0 HB2 TYR A 654 6.070 0.721 4.918 1.00 0.00 H new ATOM 0 HB3 TYR A 654 6.562 0.878 6.593 1.00 0.00 H new ATOM 0 HD1 TYR A 654 3.301 1.178 7.232 1.00 0.00 H new ATOM 0 HD2 TYR A 654 5.874 -1.750 5.499 1.00 0.00 H new ATOM 0 HE1 TYR A 654 1.727 -0.578 7.870 1.00 0.00 H new ATOM 0 HE2 TYR A 654 4.287 -3.512 6.140 1.00 0.00 H new ATOM 0 HH TYR A 654 2.368 -4.007 7.115 1.00 0.00 H new ATOM 52 N SER A 655 2.768 2.656 5.549 1.00 0.00 N ATOM 53 CA SER A 655 1.557 2.783 4.748 1.00 0.00 C ATOM 54 C SER A 655 1.753 3.761 3.593 1.00 0.00 C ATOM 55 O SER A 655 1.124 3.628 2.547 1.00 0.00 O ATOM 56 CB SER A 655 0.395 3.226 5.644 1.00 0.00 C ATOM 57 OG SER A 655 -0.363 4.264 5.047 1.00 0.00 O ATOM 0 H SER A 655 2.612 2.712 6.555 1.00 0.00 H new ATOM 0 HA SER A 655 1.325 1.811 4.313 1.00 0.00 H new ATOM 0 HB2 SER A 655 -0.253 2.373 5.847 1.00 0.00 H new ATOM 0 HB3 SER A 655 0.785 3.566 6.603 1.00 0.00 H new ATOM 0 HG SER A 655 -1.287 4.222 5.371 1.00 0.00 H new ATOM 63 N ALA A 656 2.628 4.737 3.778 1.00 0.00 N ATOM 64 CA ALA A 656 2.885 5.716 2.734 1.00 0.00 C ATOM 65 C ALA A 656 3.527 5.064 1.529 1.00 0.00 C ATOM 66 O ALA A 656 2.923 4.972 0.459 1.00 0.00 O ATOM 67 CB ALA A 656 3.771 6.838 3.248 1.00 0.00 C ATOM 0 H ALA A 656 3.168 4.872 4.633 1.00 0.00 H new ATOM 0 HA ALA A 656 1.926 6.138 2.434 1.00 0.00 H new ATOM 0 HB1 ALA A 656 3.948 7.557 2.448 1.00 0.00 H new ATOM 0 HB2 ALA A 656 3.278 7.337 4.082 1.00 0.00 H new ATOM 0 HB3 ALA A 656 4.723 6.426 3.583 1.00 0.00 H new ATOM 73 N GLN A 657 4.754 4.613 1.708 1.00 0.00 N ATOM 74 CA GLN A 657 5.475 3.970 0.628 1.00 0.00 C ATOM 75 C GLN A 657 4.840 2.629 0.288 1.00 0.00 C ATOM 76 O GLN A 657 5.057 2.088 -0.796 1.00 0.00 O ATOM 77 CB GLN A 657 6.948 3.783 0.996 1.00 0.00 C ATOM 78 CG GLN A 657 7.824 3.390 -0.183 1.00 0.00 C ATOM 79 CD GLN A 657 8.604 4.562 -0.745 1.00 0.00 C ATOM 80 OE1 GLN A 657 8.748 5.596 -0.094 1.00 0.00 O ATOM 81 NE2 GLN A 657 9.112 4.405 -1.962 1.00 0.00 N ATOM 0 H GLN A 657 5.269 4.680 2.586 1.00 0.00 H new ATOM 0 HA GLN A 657 5.420 4.614 -0.250 1.00 0.00 H new ATOM 0 HB2 GLN A 657 7.327 4.710 1.427 1.00 0.00 H new ATOM 0 HB3 GLN A 657 7.027 3.017 1.768 1.00 0.00 H new ATOM 0 HG2 GLN A 657 8.520 2.611 0.130 1.00 0.00 H new ATOM 0 HG3 GLN A 657 7.200 2.963 -0.968 1.00 0.00 H new ATOM 0 HE21 GLN A 657 8.968 3.530 -2.466 1.00 0.00 H new ATOM 0 HE22 GLN A 657 9.646 5.159 -2.393 1.00 0.00 H new ATOM 90 N TRP A 658 4.041 2.096 1.209 1.00 0.00 N ATOM 91 CA TRP A 658 3.374 0.829 0.969 1.00 0.00 C ATOM 92 C TRP A 658 2.112 1.061 0.163 1.00 0.00 C ATOM 93 O TRP A 658 1.765 0.260 -0.701 1.00 0.00 O ATOM 94 CB TRP A 658 3.055 0.105 2.279 1.00 0.00 C ATOM 95 CG TRP A 658 4.015 -1.006 2.572 1.00 0.00 C ATOM 96 CD1 TRP A 658 3.714 -2.247 3.055 1.00 0.00 C ATOM 97 CD2 TRP A 658 5.436 -0.979 2.392 1.00 0.00 C ATOM 98 NE1 TRP A 658 4.861 -2.994 3.184 1.00 0.00 N ATOM 99 CE2 TRP A 658 5.931 -2.235 2.784 1.00 0.00 C ATOM 100 CE3 TRP A 658 6.339 -0.012 1.937 1.00 0.00 C ATOM 101 CZ2 TRP A 658 7.286 -2.549 2.733 1.00 0.00 C ATOM 102 CZ3 TRP A 658 7.684 -0.326 1.888 1.00 0.00 C ATOM 103 CH2 TRP A 658 8.146 -1.586 2.283 1.00 0.00 C ATOM 0 H TRP A 658 3.844 2.519 2.116 1.00 0.00 H new ATOM 0 HA TRP A 658 4.049 0.188 0.401 1.00 0.00 H new ATOM 0 HB2 TRP A 658 3.074 0.822 3.100 1.00 0.00 H new ATOM 0 HB3 TRP A 658 2.043 -0.298 2.230 1.00 0.00 H new ATOM 0 HD1 TRP A 658 2.720 -2.592 3.300 1.00 0.00 H new ATOM 0 HE1 TRP A 658 4.908 -3.955 3.522 1.00 0.00 H new ATOM 0 HE3 TRP A 658 5.991 0.963 1.629 1.00 0.00 H new ATOM 0 HZ2 TRP A 658 7.646 -3.520 3.039 1.00 0.00 H new ATOM 0 HZ3 TRP A 658 8.390 0.413 1.539 1.00 0.00 H new ATOM 0 HH2 TRP A 658 9.203 -1.802 2.231 1.00 0.00 H new ATOM 114 N ALA A 659 1.440 2.180 0.419 1.00 0.00 N ATOM 115 CA ALA A 659 0.239 2.505 -0.328 1.00 0.00 C ATOM 116 C ALA A 659 0.625 2.882 -1.751 1.00 0.00 C ATOM 117 O ALA A 659 -0.071 2.541 -2.707 1.00 0.00 O ATOM 118 CB ALA A 659 -0.538 3.630 0.340 1.00 0.00 C ATOM 0 H ALA A 659 1.705 2.864 1.127 1.00 0.00 H new ATOM 0 HA ALA A 659 -0.414 1.632 -0.349 1.00 0.00 H new ATOM 0 HB1 ALA A 659 -1.432 3.851 -0.243 1.00 0.00 H new ATOM 0 HB2 ALA A 659 -0.827 3.325 1.346 1.00 0.00 H new ATOM 0 HB3 ALA A 659 0.088 4.521 0.396 1.00 0.00 H new ATOM 124 N GLU A 660 1.764 3.570 -1.885 1.00 0.00 N ATOM 125 CA GLU A 660 2.262 3.974 -3.195 1.00 0.00 C ATOM 126 C GLU A 660 2.319 2.770 -4.123 1.00 0.00 C ATOM 127 O GLU A 660 2.159 2.891 -5.338 1.00 0.00 O ATOM 128 CB GLU A 660 3.649 4.626 -3.090 1.00 0.00 C ATOM 129 CG GLU A 660 4.810 3.645 -2.969 1.00 0.00 C ATOM 130 CD GLU A 660 5.763 3.723 -4.146 1.00 0.00 C ATOM 131 OE1 GLU A 660 5.900 4.820 -4.727 1.00 0.00 O ATOM 132 OE2 GLU A 660 6.373 2.687 -4.486 1.00 0.00 O ATOM 0 H GLU A 660 2.353 3.856 -1.103 1.00 0.00 H new ATOM 0 HA GLU A 660 1.574 4.714 -3.604 1.00 0.00 H new ATOM 0 HB2 GLU A 660 3.809 5.250 -3.969 1.00 0.00 H new ATOM 0 HB3 GLU A 660 3.659 5.288 -2.224 1.00 0.00 H new ATOM 0 HG2 GLU A 660 5.358 3.847 -2.049 1.00 0.00 H new ATOM 0 HG3 GLU A 660 4.418 2.631 -2.890 1.00 0.00 H new ATOM 139 N TYR A 661 2.545 1.605 -3.529 1.00 0.00 N ATOM 140 CA TYR A 661 2.620 0.365 -4.277 1.00 0.00 C ATOM 141 C TYR A 661 1.245 -0.032 -4.765 1.00 0.00 C ATOM 142 O TYR A 661 0.999 -0.121 -5.965 1.00 0.00 O ATOM 143 CB TYR A 661 3.212 -0.733 -3.399 1.00 0.00 C ATOM 144 CG TYR A 661 4.709 -0.650 -3.322 1.00 0.00 C ATOM 145 CD1 TYR A 661 5.451 -0.541 -4.480 1.00 0.00 C ATOM 146 CD2 TYR A 661 5.377 -0.666 -2.106 1.00 0.00 C ATOM 147 CE1 TYR A 661 6.819 -0.451 -4.446 1.00 0.00 C ATOM 148 CE2 TYR A 661 6.755 -0.577 -2.055 1.00 0.00 C ATOM 149 CZ TYR A 661 7.473 -0.470 -3.231 1.00 0.00 C ATOM 150 OH TYR A 661 8.845 -0.381 -3.191 1.00 0.00 O ATOM 0 H TYR A 661 2.680 1.497 -2.524 1.00 0.00 H new ATOM 0 HA TYR A 661 3.266 0.508 -5.143 1.00 0.00 H new ATOM 0 HB2 TYR A 661 2.793 -0.659 -2.395 1.00 0.00 H new ATOM 0 HB3 TYR A 661 2.923 -1.707 -3.794 1.00 0.00 H new ATOM 0 HD1 TYR A 661 4.944 -0.526 -5.433 1.00 0.00 H new ATOM 0 HD2 TYR A 661 4.813 -0.749 -1.189 1.00 0.00 H new ATOM 0 HE1 TYR A 661 7.381 -0.366 -5.364 1.00 0.00 H new ATOM 0 HE2 TYR A 661 7.267 -0.591 -1.104 1.00 0.00 H new ATOM 0 HH TYR A 661 9.148 -0.408 -2.259 1.00 0.00 H new ATOM 160 N TYR A 662 0.342 -0.230 -3.821 1.00 0.00 N ATOM 161 CA TYR A 662 -1.024 -0.584 -4.143 1.00 0.00 C ATOM 162 C TYR A 662 -1.668 0.525 -4.960 1.00 0.00 C ATOM 163 O TYR A 662 -2.707 0.324 -5.590 1.00 0.00 O ATOM 164 CB TYR A 662 -1.794 -0.841 -2.855 1.00 0.00 C ATOM 165 CG TYR A 662 -1.035 -1.724 -1.902 1.00 0.00 C ATOM 166 CD1 TYR A 662 -0.881 -3.082 -2.141 1.00 0.00 C ATOM 167 CD2 TYR A 662 -0.448 -1.187 -0.774 1.00 0.00 C ATOM 168 CE1 TYR A 662 -0.165 -3.880 -1.271 1.00 0.00 C ATOM 169 CE2 TYR A 662 0.271 -1.969 0.101 1.00 0.00 C ATOM 170 CZ TYR A 662 0.411 -3.319 -0.149 1.00 0.00 C ATOM 171 OH TYR A 662 1.129 -4.106 0.722 1.00 0.00 O ATOM 0 H TYR A 662 0.534 -0.151 -2.822 1.00 0.00 H new ATOM 0 HA TYR A 662 -1.040 -1.494 -4.743 1.00 0.00 H new ATOM 0 HB2 TYR A 662 -2.013 0.110 -2.369 1.00 0.00 H new ATOM 0 HB3 TYR A 662 -2.751 -1.305 -3.093 1.00 0.00 H new ATOM 0 HD1 TYR A 662 -1.328 -3.521 -3.021 1.00 0.00 H new ATOM 0 HD2 TYR A 662 -0.555 -0.131 -0.574 1.00 0.00 H new ATOM 0 HE1 TYR A 662 -0.056 -4.936 -1.467 1.00 0.00 H new ATOM 0 HE2 TYR A 662 0.723 -1.529 0.978 1.00 0.00 H new ATOM 0 HH TYR A 662 1.468 -3.555 1.458 1.00 0.00 H new ATOM 181 N ARG A 663 -1.032 1.697 -4.961 1.00 0.00 N ATOM 182 CA ARG A 663 -1.533 2.824 -5.720 1.00 0.00 C ATOM 183 C ARG A 663 -1.312 2.610 -7.208 1.00 0.00 C ATOM 184 O ARG A 663 -1.915 3.291 -8.036 1.00 0.00 O ATOM 185 CB ARG A 663 -0.854 4.134 -5.285 1.00 0.00 C ATOM 186 CG ARG A 663 -1.452 4.804 -4.052 1.00 0.00 C ATOM 187 CD ARG A 663 -2.944 4.557 -3.927 1.00 0.00 C ATOM 188 NE ARG A 663 -3.618 5.610 -3.169 1.00 0.00 N ATOM 189 CZ ARG A 663 -3.759 5.602 -1.845 1.00 0.00 C ATOM 190 NH1 ARG A 663 -3.268 4.604 -1.120 1.00 0.00 N ATOM 191 NH2 ARG A 663 -4.393 6.598 -1.242 1.00 0.00 N ATOM 0 H ARG A 663 -0.172 1.882 -4.444 1.00 0.00 H new ATOM 0 HA ARG A 663 -2.602 2.901 -5.522 1.00 0.00 H new ATOM 0 HB2 ARG A 663 0.199 3.931 -5.092 1.00 0.00 H new ATOM 0 HB3 ARG A 663 -0.895 4.838 -6.116 1.00 0.00 H new ATOM 0 HG2 ARG A 663 -0.949 4.432 -3.160 1.00 0.00 H new ATOM 0 HG3 ARG A 663 -1.267 5.877 -4.099 1.00 0.00 H new ATOM 0 HD2 ARG A 663 -3.384 4.490 -4.922 1.00 0.00 H new ATOM 0 HD3 ARG A 663 -3.112 3.597 -3.439 1.00 0.00 H new ATOM 0 HE ARG A 663 -4.004 6.400 -3.686 1.00 0.00 H new ATOM 0 HH11 ARG A 663 -2.778 3.835 -1.577 1.00 0.00 H new ATOM 0 HH12 ARG A 663 -3.381 4.606 -0.106 1.00 0.00 H new ATOM 0 HH21 ARG A 663 -4.772 7.369 -1.792 1.00 0.00 H new ATOM 0 HH22 ARG A 663 -4.502 6.593 -0.228 1.00 0.00 H new ATOM 205 N SER A 664 -0.445 1.665 -7.547 1.00 0.00 N ATOM 206 CA SER A 664 -0.159 1.377 -8.939 1.00 0.00 C ATOM 207 C SER A 664 0.326 -0.052 -9.130 1.00 0.00 C ATOM 208 O SER A 664 0.941 -0.383 -10.144 1.00 0.00 O ATOM 209 CB SER A 664 0.849 2.378 -9.481 1.00 0.00 C ATOM 210 OG SER A 664 1.435 1.924 -10.689 1.00 0.00 O ATOM 0 H SER A 664 0.068 1.090 -6.879 1.00 0.00 H new ATOM 0 HA SER A 664 -1.086 1.474 -9.504 1.00 0.00 H new ATOM 0 HB2 SER A 664 0.357 3.335 -9.652 1.00 0.00 H new ATOM 0 HB3 SER A 664 1.629 2.549 -8.739 1.00 0.00 H new ATOM 0 HG SER A 664 0.989 1.101 -10.980 1.00 0.00 H new ATOM 216 N VAL A 665 0.008 -0.911 -8.168 1.00 0.00 N ATOM 217 CA VAL A 665 0.375 -2.313 -8.259 1.00 0.00 C ATOM 218 C VAL A 665 -0.857 -3.136 -8.610 1.00 0.00 C ATOM 219 O VAL A 665 -0.747 -4.275 -9.066 1.00 0.00 O ATOM 220 CB VAL A 665 1.025 -2.842 -6.954 1.00 0.00 C ATOM 221 CG1 VAL A 665 -0.023 -3.274 -5.936 1.00 0.00 C ATOM 222 CG2 VAL A 665 1.973 -3.991 -7.266 1.00 0.00 C ATOM 0 H VAL A 665 -0.501 -0.659 -7.321 1.00 0.00 H new ATOM 0 HA VAL A 665 1.124 -2.411 -9.044 1.00 0.00 H new ATOM 0 HB VAL A 665 1.593 -2.024 -6.510 1.00 0.00 H new ATOM 0 HG11 VAL A 665 0.472 -3.638 -5.036 1.00 0.00 H new ATOM 0 HG12 VAL A 665 -0.656 -2.424 -5.683 1.00 0.00 H new ATOM 0 HG13 VAL A 665 -0.636 -4.069 -6.360 1.00 0.00 H new ATOM 0 HG21 VAL A 665 2.423 -4.353 -6.341 1.00 0.00 H new ATOM 0 HG22 VAL A 665 1.419 -4.801 -7.742 1.00 0.00 H new ATOM 0 HG23 VAL A 665 2.757 -3.643 -7.939 1.00 0.00 H new ATOM 232 N GLY A 666 -2.040 -2.542 -8.413 1.00 0.00 N ATOM 233 CA GLY A 666 -3.271 -3.240 -8.739 1.00 0.00 C ATOM 234 C GLY A 666 -4.224 -3.353 -7.566 1.00 0.00 C ATOM 235 O GLY A 666 -4.769 -4.425 -7.306 1.00 0.00 O ATOM 0 H GLY A 666 -2.162 -1.601 -8.038 1.00 0.00 H new ATOM 0 HA2 GLY A 666 -3.771 -2.719 -9.556 1.00 0.00 H new ATOM 0 HA3 GLY A 666 -3.029 -4.240 -9.100 1.00 0.00 H new ATOM 239 N LYS A 667 -4.435 -2.248 -6.862 1.00 0.00 N ATOM 240 CA LYS A 667 -5.340 -2.238 -5.719 1.00 0.00 C ATOM 241 C LYS A 667 -5.369 -0.869 -5.048 1.00 0.00 C ATOM 242 O LYS A 667 -5.342 -0.767 -3.823 1.00 0.00 O ATOM 243 CB LYS A 667 -4.951 -3.318 -4.702 1.00 0.00 C ATOM 244 CG LYS A 667 -3.450 -3.513 -4.542 1.00 0.00 C ATOM 245 CD LYS A 667 -3.073 -4.987 -4.573 1.00 0.00 C ATOM 246 CE LYS A 667 -2.490 -5.388 -5.919 1.00 0.00 C ATOM 247 NZ LYS A 667 -1.352 -6.337 -5.772 1.00 0.00 N ATOM 0 H LYS A 667 -3.994 -1.350 -7.061 1.00 0.00 H new ATOM 0 HA LYS A 667 -6.341 -2.456 -6.092 1.00 0.00 H new ATOM 0 HB2 LYS A 667 -5.378 -3.059 -3.733 1.00 0.00 H new ATOM 0 HB3 LYS A 667 -5.399 -4.265 -5.005 1.00 0.00 H new ATOM 0 HG2 LYS A 667 -2.926 -2.986 -5.339 1.00 0.00 H new ATOM 0 HG3 LYS A 667 -3.123 -3.072 -3.600 1.00 0.00 H new ATOM 0 HD2 LYS A 667 -2.348 -5.194 -3.786 1.00 0.00 H new ATOM 0 HD3 LYS A 667 -3.954 -5.593 -4.363 1.00 0.00 H new ATOM 0 HE2 LYS A 667 -3.268 -5.846 -6.529 1.00 0.00 H new ATOM 0 HE3 LYS A 667 -2.153 -4.497 -6.449 1.00 0.00 H new ATOM 0 HZ1 LYS A 667 -0.972 -6.572 -6.711 1.00 0.00 H new ATOM 0 HZ2 LYS A 667 -0.605 -5.897 -5.197 1.00 0.00 H new ATOM 0 HZ3 LYS A 667 -1.682 -7.206 -5.305 1.00 0.00 H new ATOM 261 N ILE A 668 -5.440 0.184 -5.860 1.00 0.00 N ATOM 262 CA ILE A 668 -5.491 1.552 -5.346 1.00 0.00 C ATOM 263 C ILE A 668 -6.571 1.681 -4.286 1.00 0.00 C ATOM 264 O ILE A 668 -6.318 2.128 -3.168 1.00 0.00 O ATOM 265 CB ILE A 668 -5.780 2.564 -6.474 1.00 0.00 C ATOM 266 CG1 ILE A 668 -4.523 2.789 -7.300 1.00 0.00 C ATOM 267 CG2 ILE A 668 -6.284 3.889 -5.909 1.00 0.00 C ATOM 268 CD1 ILE A 668 -4.136 1.601 -8.152 1.00 0.00 C ATOM 0 H ILE A 668 -5.464 0.116 -6.877 1.00 0.00 H new ATOM 0 HA ILE A 668 -4.516 1.772 -4.912 1.00 0.00 H new ATOM 0 HB ILE A 668 -6.562 2.152 -7.112 1.00 0.00 H new ATOM 0 HG12 ILE A 668 -4.673 3.655 -7.945 1.00 0.00 H new ATOM 0 HG13 ILE A 668 -3.697 3.030 -6.631 1.00 0.00 H new ATOM 0 HG21 ILE A 668 -6.479 4.583 -6.727 1.00 0.00 H new ATOM 0 HG22 ILE A 668 -7.204 3.720 -5.349 1.00 0.00 H new ATOM 0 HG23 ILE A 668 -5.529 4.313 -5.246 1.00 0.00 H new ATOM 0 HD11 ILE A 668 -3.231 1.835 -8.713 1.00 0.00 H new ATOM 0 HD12 ILE A 668 -3.953 0.738 -7.512 1.00 0.00 H new ATOM 0 HD13 ILE A 668 -4.944 1.373 -8.847 1.00 0.00 H new ATOM 280 N GLU A 669 -7.777 1.278 -4.654 1.00 0.00 N ATOM 281 CA GLU A 669 -8.914 1.329 -3.753 1.00 0.00 C ATOM 282 C GLU A 669 -8.545 0.745 -2.398 1.00 0.00 C ATOM 283 O GLU A 669 -8.751 1.376 -1.361 1.00 0.00 O ATOM 284 CB GLU A 669 -10.077 0.567 -4.377 1.00 0.00 C ATOM 285 CG GLU A 669 -11.430 1.227 -4.159 1.00 0.00 C ATOM 286 CD GLU A 669 -12.325 1.139 -5.380 1.00 0.00 C ATOM 287 OE1 GLU A 669 -12.893 0.053 -5.622 1.00 0.00 O ATOM 288 OE2 GLU A 669 -12.458 2.156 -6.093 1.00 0.00 O ATOM 0 H GLU A 669 -7.993 0.909 -5.580 1.00 0.00 H new ATOM 0 HA GLU A 669 -9.210 2.366 -3.596 1.00 0.00 H new ATOM 0 HB2 GLU A 669 -9.901 0.466 -5.448 1.00 0.00 H new ATOM 0 HB3 GLU A 669 -10.104 -0.441 -3.962 1.00 0.00 H new ATOM 0 HG2 GLU A 669 -11.929 0.754 -3.313 1.00 0.00 H new ATOM 0 HG3 GLU A 669 -11.281 2.274 -3.897 1.00 0.00 H new ATOM 295 N GLU A 670 -7.965 -0.447 -2.415 1.00 0.00 N ATOM 296 CA GLU A 670 -7.530 -1.089 -1.185 1.00 0.00 C ATOM 297 C GLU A 670 -6.313 -0.362 -0.644 1.00 0.00 C ATOM 298 O GLU A 670 -6.065 -0.366 0.562 1.00 0.00 O ATOM 299 CB GLU A 670 -7.209 -2.565 -1.426 1.00 0.00 C ATOM 300 CG GLU A 670 -8.245 -3.282 -2.276 1.00 0.00 C ATOM 301 CD GLU A 670 -8.238 -4.783 -2.060 1.00 0.00 C ATOM 302 OE1 GLU A 670 -8.057 -5.215 -0.903 1.00 0.00 O ATOM 303 OE2 GLU A 670 -8.412 -5.526 -3.049 1.00 0.00 O ATOM 0 H GLU A 670 -7.786 -0.986 -3.262 1.00 0.00 H new ATOM 0 HA GLU A 670 -8.336 -1.039 -0.453 1.00 0.00 H new ATOM 0 HB2 GLU A 670 -6.236 -2.642 -1.912 1.00 0.00 H new ATOM 0 HB3 GLU A 670 -7.126 -3.072 -0.465 1.00 0.00 H new ATOM 0 HG2 GLU A 670 -9.235 -2.890 -2.044 1.00 0.00 H new ATOM 0 HG3 GLU A 670 -8.057 -3.069 -3.328 1.00 0.00 H new ATOM 310 N ALA A 671 -5.564 0.296 -1.534 1.00 0.00 N ATOM 311 CA ALA A 671 -4.405 1.050 -1.106 1.00 0.00 C ATOM 312 C ALA A 671 -4.847 2.142 -0.154 1.00 0.00 C ATOM 313 O ALA A 671 -4.164 2.448 0.822 1.00 0.00 O ATOM 314 CB ALA A 671 -3.671 1.634 -2.292 1.00 0.00 C ATOM 0 H ALA A 671 -5.744 0.316 -2.538 1.00 0.00 H new ATOM 0 HA ALA A 671 -3.714 0.382 -0.592 1.00 0.00 H new ATOM 0 HB1 ALA A 671 -2.804 2.196 -1.943 1.00 0.00 H new ATOM 0 HB2 ALA A 671 -3.341 0.829 -2.948 1.00 0.00 H new ATOM 0 HB3 ALA A 671 -4.338 2.299 -2.841 1.00 0.00 H new ATOM 320 N GLU A 672 -6.028 2.704 -0.422 1.00 0.00 N ATOM 321 CA GLU A 672 -6.581 3.729 0.446 1.00 0.00 C ATOM 322 C GLU A 672 -6.670 3.177 1.863 1.00 0.00 C ATOM 323 O GLU A 672 -6.631 3.923 2.841 1.00 0.00 O ATOM 324 CB GLU A 672 -7.963 4.165 -0.049 1.00 0.00 C ATOM 325 CG GLU A 672 -7.975 4.611 -1.503 1.00 0.00 C ATOM 326 CD GLU A 672 -9.352 5.044 -1.967 1.00 0.00 C ATOM 327 OE1 GLU A 672 -9.999 5.835 -1.248 1.00 0.00 O ATOM 328 OE2 GLU A 672 -9.784 4.593 -3.050 1.00 0.00 O ATOM 0 H GLU A 672 -6.609 2.466 -1.226 1.00 0.00 H new ATOM 0 HA GLU A 672 -5.932 4.605 0.436 1.00 0.00 H new ATOM 0 HB2 GLU A 672 -8.662 3.338 0.075 1.00 0.00 H new ATOM 0 HB3 GLU A 672 -8.323 4.982 0.576 1.00 0.00 H new ATOM 0 HG2 GLU A 672 -7.275 5.437 -1.632 1.00 0.00 H new ATOM 0 HG3 GLU A 672 -7.623 3.794 -2.133 1.00 0.00 H new ATOM 335 N ALA A 673 -6.761 1.849 1.957 1.00 0.00 N ATOM 336 CA ALA A 673 -6.820 1.173 3.239 1.00 0.00 C ATOM 337 C ALA A 673 -5.468 1.262 3.929 1.00 0.00 C ATOM 338 O ALA A 673 -5.386 1.452 5.143 1.00 0.00 O ATOM 339 CB ALA A 673 -7.236 -0.279 3.058 1.00 0.00 C ATOM 0 H ALA A 673 -6.795 1.224 1.152 1.00 0.00 H new ATOM 0 HA ALA A 673 -7.567 1.662 3.864 1.00 0.00 H new ATOM 0 HB1 ALA A 673 -7.275 -0.770 4.030 1.00 0.00 H new ATOM 0 HB2 ALA A 673 -8.220 -0.320 2.591 1.00 0.00 H new ATOM 0 HB3 ALA A 673 -6.512 -0.789 2.423 1.00 0.00 H new ATOM 345 N ILE A 674 -4.406 1.145 3.136 1.00 0.00 N ATOM 346 CA ILE A 674 -3.051 1.236 3.659 1.00 0.00 C ATOM 347 C ILE A 674 -2.832 2.606 4.276 1.00 0.00 C ATOM 348 O ILE A 674 -2.275 2.730 5.361 1.00 0.00 O ATOM 349 CB ILE A 674 -1.997 0.995 2.555 1.00 0.00 C ATOM 350 CG1 ILE A 674 -1.782 -0.495 2.348 1.00 0.00 C ATOM 351 CG2 ILE A 674 -0.676 1.662 2.898 1.00 0.00 C ATOM 352 CD1 ILE A 674 -2.584 -1.060 1.212 1.00 0.00 C ATOM 0 H ILE A 674 -4.460 0.987 2.130 1.00 0.00 H new ATOM 0 HA ILE A 674 -2.932 0.461 4.416 1.00 0.00 H new ATOM 0 HB ILE A 674 -2.374 1.437 1.633 1.00 0.00 H new ATOM 0 HG12 ILE A 674 -0.724 -0.680 2.163 1.00 0.00 H new ATOM 0 HG13 ILE A 674 -2.043 -1.023 3.265 1.00 0.00 H new ATOM 0 HG21 ILE A 674 0.044 1.474 2.102 1.00 0.00 H new ATOM 0 HG22 ILE A 674 -0.827 2.736 3.004 1.00 0.00 H new ATOM 0 HG23 ILE A 674 -0.295 1.255 3.835 1.00 0.00 H new ATOM 0 HD11 ILE A 674 -2.383 -2.127 1.120 1.00 0.00 H new ATOM 0 HD12 ILE A 674 -3.646 -0.906 1.404 1.00 0.00 H new ATOM 0 HD13 ILE A 674 -2.307 -0.557 0.285 1.00 0.00 H new ATOM 364 N GLU A 675 -3.284 3.640 3.580 1.00 0.00 N ATOM 365 CA GLU A 675 -3.142 4.998 4.075 1.00 0.00 C ATOM 366 C GLU A 675 -3.618 5.085 5.523 1.00 0.00 C ATOM 367 O GLU A 675 -3.152 5.927 6.292 1.00 0.00 O ATOM 368 CB GLU A 675 -3.916 5.971 3.184 1.00 0.00 C ATOM 369 CG GLU A 675 -3.044 7.054 2.571 1.00 0.00 C ATOM 370 CD GLU A 675 -2.411 7.953 3.614 1.00 0.00 C ATOM 371 OE1 GLU A 675 -1.982 7.432 4.666 1.00 0.00 O ATOM 372 OE2 GLU A 675 -2.343 9.178 3.382 1.00 0.00 O ATOM 0 H GLU A 675 -3.750 3.563 2.676 1.00 0.00 H new ATOM 0 HA GLU A 675 -2.089 5.276 4.046 1.00 0.00 H new ATOM 0 HB2 GLU A 675 -4.403 5.411 2.385 1.00 0.00 H new ATOM 0 HB3 GLU A 675 -4.705 6.440 3.771 1.00 0.00 H new ATOM 0 HG2 GLU A 675 -2.260 6.589 1.974 1.00 0.00 H new ATOM 0 HG3 GLU A 675 -3.646 7.659 1.892 1.00 0.00 H new ATOM 379 N LYS A 676 -4.535 4.192 5.894 1.00 0.00 N ATOM 380 CA LYS A 676 -5.052 4.154 7.256 1.00 0.00 C ATOM 381 C LYS A 676 -3.997 3.614 8.219 1.00 0.00 C ATOM 382 O LYS A 676 -3.975 3.981 9.393 1.00 0.00 O ATOM 383 CB LYS A 676 -6.320 3.297 7.319 1.00 0.00 C ATOM 384 CG LYS A 676 -7.508 4.013 7.942 1.00 0.00 C ATOM 385 CD LYS A 676 -8.446 3.037 8.632 1.00 0.00 C ATOM 386 CE LYS A 676 -9.901 3.437 8.448 1.00 0.00 C ATOM 387 NZ LYS A 676 -10.791 2.252 8.306 1.00 0.00 N ATOM 0 H LYS A 676 -4.932 3.489 5.271 1.00 0.00 H new ATOM 0 HA LYS A 676 -5.302 5.171 7.557 1.00 0.00 H new ATOM 0 HB2 LYS A 676 -6.585 2.981 6.310 1.00 0.00 H new ATOM 0 HB3 LYS A 676 -6.110 2.394 7.891 1.00 0.00 H new ATOM 0 HG2 LYS A 676 -7.153 4.750 8.663 1.00 0.00 H new ATOM 0 HG3 LYS A 676 -8.052 4.558 7.170 1.00 0.00 H new ATOM 0 HD2 LYS A 676 -8.290 2.035 8.231 1.00 0.00 H new ATOM 0 HD3 LYS A 676 -8.211 2.995 9.696 1.00 0.00 H new ATOM 0 HE2 LYS A 676 -10.224 4.033 9.302 1.00 0.00 H new ATOM 0 HE3 LYS A 676 -9.995 4.069 7.565 1.00 0.00 H new ATOM 0 HZ1 LYS A 676 -11.774 2.569 8.183 1.00 0.00 H new ATOM 0 HZ2 LYS A 676 -10.500 1.696 7.477 1.00 0.00 H new ATOM 0 HZ3 LYS A 676 -10.722 1.662 9.160 1.00 0.00 H new ATOM 401 N THR A 677 -3.112 2.753 7.716 1.00 0.00 N ATOM 402 CA THR A 677 -2.050 2.191 8.545 1.00 0.00 C ATOM 403 C THR A 677 -1.126 3.302 9.020 1.00 0.00 C ATOM 404 O THR A 677 -0.565 3.235 10.113 1.00 0.00 O ATOM 405 CB THR A 677 -1.243 1.125 7.788 1.00 0.00 C ATOM 406 OG1 THR A 677 -1.858 0.797 6.555 1.00 0.00 O ATOM 407 CG2 THR A 677 -1.082 -0.159 8.571 1.00 0.00 C ATOM 0 H THR A 677 -3.110 2.433 6.748 1.00 0.00 H new ATOM 0 HA THR A 677 -2.515 1.707 9.404 1.00 0.00 H new ATOM 0 HB THR A 677 -0.261 1.570 7.627 1.00 0.00 H new ATOM 0 HG1 THR A 677 -1.736 1.535 5.922 1.00 0.00 H new ATOM 0 HG21 THR A 677 -0.504 -0.873 7.984 1.00 0.00 H new ATOM 0 HG22 THR A 677 -0.562 0.048 9.506 1.00 0.00 H new ATOM 0 HG23 THR A 677 -2.064 -0.579 8.787 1.00 0.00 H new ATOM 415 N LEU A 678 -0.985 4.334 8.192 1.00 0.00 N ATOM 416 CA LEU A 678 -0.143 5.476 8.525 1.00 0.00 C ATOM 417 C LEU A 678 -0.488 5.996 9.914 1.00 0.00 C ATOM 418 O LEU A 678 0.386 6.441 10.659 1.00 0.00 O ATOM 419 CB LEU A 678 -0.320 6.585 7.488 1.00 0.00 C ATOM 420 CG LEU A 678 0.979 7.101 6.869 1.00 0.00 C ATOM 421 CD1 LEU A 678 1.272 6.373 5.567 1.00 0.00 C ATOM 422 CD2 LEU A 678 0.896 8.602 6.636 1.00 0.00 C ATOM 0 H LEU A 678 -1.445 4.401 7.284 1.00 0.00 H new ATOM 0 HA LEU A 678 0.899 5.155 8.519 1.00 0.00 H new ATOM 0 HB2 LEU A 678 -0.964 6.217 6.690 1.00 0.00 H new ATOM 0 HB3 LEU A 678 -0.839 7.421 7.957 1.00 0.00 H new ATOM 0 HG LEU A 678 1.796 6.905 7.563 1.00 0.00 H new ATOM 0 HD11 LEU A 678 2.200 6.752 5.139 1.00 0.00 H new ATOM 0 HD12 LEU A 678 1.372 5.305 5.762 1.00 0.00 H new ATOM 0 HD13 LEU A 678 0.455 6.539 4.865 1.00 0.00 H new ATOM 0 HD21 LEU A 678 1.829 8.954 6.195 1.00 0.00 H new ATOM 0 HD22 LEU A 678 0.070 8.820 5.959 1.00 0.00 H new ATOM 0 HD23 LEU A 678 0.730 9.109 7.586 1.00 0.00 H new ATOM 434 N LYS A 679 -1.770 5.921 10.259 1.00 0.00 N ATOM 435 CA LYS A 679 -2.234 6.370 11.565 1.00 0.00 C ATOM 436 C LYS A 679 -1.472 5.658 12.682 1.00 0.00 C ATOM 437 O LYS A 679 -1.389 6.155 13.806 1.00 0.00 O ATOM 438 CB LYS A 679 -3.735 6.111 11.707 1.00 0.00 C ATOM 439 CG LYS A 679 -4.329 6.662 12.993 1.00 0.00 C ATOM 440 CD LYS A 679 -4.975 8.019 12.770 1.00 0.00 C ATOM 441 CE LYS A 679 -6.241 8.177 13.597 1.00 0.00 C ATOM 442 NZ LYS A 679 -6.495 9.599 13.960 1.00 0.00 N ATOM 0 H LYS A 679 -2.504 5.554 9.653 1.00 0.00 H new ATOM 0 HA LYS A 679 -2.048 7.441 11.647 1.00 0.00 H new ATOM 0 HB2 LYS A 679 -4.254 6.555 10.858 1.00 0.00 H new ATOM 0 HB3 LYS A 679 -3.915 5.037 11.664 1.00 0.00 H new ATOM 0 HG2 LYS A 679 -5.071 5.964 13.381 1.00 0.00 H new ATOM 0 HG3 LYS A 679 -3.548 6.749 13.748 1.00 0.00 H new ATOM 0 HD2 LYS A 679 -4.268 8.807 13.031 1.00 0.00 H new ATOM 0 HD3 LYS A 679 -5.212 8.141 11.713 1.00 0.00 H new ATOM 0 HE2 LYS A 679 -7.091 7.788 13.037 1.00 0.00 H new ATOM 0 HE3 LYS A 679 -6.158 7.580 14.505 1.00 0.00 H new ATOM 0 HZ1 LYS A 679 -7.367 9.663 14.523 1.00 0.00 H new ATOM 0 HZ2 LYS A 679 -5.696 9.963 14.517 1.00 0.00 H new ATOM 0 HZ3 LYS A 679 -6.600 10.165 13.094 1.00 0.00 H new