USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 335 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 36 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 38 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 15 HIS : no HD1:sc= -0.202 X(o=0.43,f=0.26) USER MOD Set 2.2: A 19 THR OG1 : rot 99:sc= 0.632 USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot -150:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= -0.309 USER MOD Single : A 44 LYS NZ :NH3+ -161:sc= -0.196 (180deg=-0.855) USER MOD Single : A 45 LYS NZ :NH3+ 172:sc= -1.86 (180deg=-2.05) USER MOD Single : A 46 TYR OH : rot 180:sc= -0.206 USER MOD Single : A 53 GLN : amide:sc= -0.274 K(o=-0.27,f=-1.3) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 77 N GLU A 5 2.676 3.889 10.797 1.00 0.00 N ATOM 78 CA GLU A 5 1.195 3.743 11.000 1.00 0.00 C ATOM 79 C GLU A 5 0.473 3.489 9.668 1.00 0.00 C ATOM 80 O GLU A 5 -0.268 2.535 9.532 1.00 0.00 O ATOM 81 CB GLU A 5 0.658 5.033 11.621 1.00 0.00 C ATOM 82 CG GLU A 5 1.160 5.154 13.061 1.00 0.00 C ATOM 83 CD GLU A 5 2.681 5.325 13.059 1.00 0.00 C ATOM 84 OE1 GLU A 5 3.138 6.371 12.629 1.00 0.00 O ATOM 85 OE2 GLU A 5 3.361 4.407 13.486 1.00 0.00 O ATOM 0 HA GLU A 5 1.014 2.891 11.655 1.00 0.00 H new ATOM 0 HB2 GLU A 5 0.985 5.894 11.037 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -0.432 5.031 11.604 1.00 0.00 H new ATOM 0 HG2 GLU A 5 0.688 6.006 13.551 1.00 0.00 H new ATOM 0 HG3 GLU A 5 0.884 4.266 13.629 1.00 0.00 H new ATOM 92 N GLU A 6 0.662 4.336 8.693 1.00 0.00 N ATOM 93 CA GLU A 6 -0.044 4.133 7.388 1.00 0.00 C ATOM 94 C GLU A 6 0.446 2.836 6.740 1.00 0.00 C ATOM 95 O GLU A 6 -0.321 2.090 6.164 1.00 0.00 O ATOM 96 CB GLU A 6 0.231 5.306 6.435 1.00 0.00 C ATOM 97 CG GLU A 6 -0.366 6.619 6.992 1.00 0.00 C ATOM 98 CD GLU A 6 -0.741 7.555 5.838 1.00 0.00 C ATOM 99 OE1 GLU A 6 0.063 7.696 4.931 1.00 0.00 O ATOM 100 OE2 GLU A 6 -1.825 8.114 5.882 1.00 0.00 O ATOM 0 H GLU A 6 1.269 5.155 8.739 1.00 0.00 H new ATOM 0 HA GLU A 6 -1.116 4.076 7.578 1.00 0.00 H new ATOM 0 HB2 GLU A 6 1.306 5.421 6.294 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -0.198 5.093 5.456 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -1.247 6.400 7.595 1.00 0.00 H new ATOM 0 HG3 GLU A 6 0.355 7.107 7.647 1.00 0.00 H new ATOM 107 N LEU A 7 1.715 2.563 6.835 1.00 0.00 N ATOM 108 CA LEU A 7 2.262 1.316 6.231 1.00 0.00 C ATOM 109 C LEU A 7 1.415 0.125 6.697 1.00 0.00 C ATOM 110 O LEU A 7 0.910 -0.643 5.903 1.00 0.00 O ATOM 111 CB LEU A 7 3.715 1.142 6.699 1.00 0.00 C ATOM 112 CG LEU A 7 4.228 -0.273 6.397 1.00 0.00 C ATOM 113 CD1 LEU A 7 4.004 -0.603 4.921 1.00 0.00 C ATOM 114 CD2 LEU A 7 5.725 -0.339 6.708 1.00 0.00 C ATOM 0 H LEU A 7 2.401 3.152 7.307 1.00 0.00 H new ATOM 0 HA LEU A 7 2.234 1.372 5.143 1.00 0.00 H new ATOM 0 HB2 LEU A 7 4.350 1.876 6.203 1.00 0.00 H new ATOM 0 HB3 LEU A 7 3.781 1.335 7.770 1.00 0.00 H new ATOM 0 HG LEU A 7 3.687 -0.993 7.011 1.00 0.00 H new ATOM 0 HD11 LEU A 7 4.370 -1.608 4.713 1.00 0.00 H new ATOM 0 HD12 LEU A 7 2.939 -0.551 4.694 1.00 0.00 H new ATOM 0 HD13 LEU A 7 4.543 0.114 4.302 1.00 0.00 H new ATOM 0 HD21 LEU A 7 6.097 -1.341 6.496 1.00 0.00 H new ATOM 0 HD22 LEU A 7 6.257 0.384 6.090 1.00 0.00 H new ATOM 0 HD23 LEU A 7 5.889 -0.106 7.760 1.00 0.00 H new ATOM 126 N ALA A 8 1.266 -0.029 7.984 1.00 0.00 N ATOM 127 CA ALA A 8 0.464 -1.167 8.516 1.00 0.00 C ATOM 128 C ALA A 8 -0.928 -1.170 7.877 1.00 0.00 C ATOM 129 O ALA A 8 -1.496 -2.210 7.612 1.00 0.00 O ATOM 130 CB ALA A 8 0.326 -1.022 10.034 1.00 0.00 C ATOM 0 H ALA A 8 1.666 0.586 8.692 1.00 0.00 H new ATOM 0 HA ALA A 8 0.968 -2.104 8.278 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.260 -1.853 10.427 1.00 0.00 H new ATOM 0 HB2 ALA A 8 1.315 -1.028 10.491 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.176 -0.082 10.266 1.00 0.00 H new ATOM 136 N ALA A 9 -1.484 -0.015 7.634 1.00 0.00 N ATOM 137 CA ALA A 9 -2.841 0.044 7.022 1.00 0.00 C ATOM 138 C ALA A 9 -2.787 -0.464 5.578 1.00 0.00 C ATOM 139 O ALA A 9 -3.740 -1.025 5.072 1.00 0.00 O ATOM 140 CB ALA A 9 -3.341 1.490 7.037 1.00 0.00 C ATOM 0 H ALA A 9 -1.057 0.890 7.833 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.521 -0.586 7.595 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.334 1.536 6.590 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.389 1.848 8.066 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -2.656 2.118 6.466 1.00 0.00 H new ATOM 146 N ALA A 10 -1.686 -0.269 4.905 1.00 0.00 N ATOM 147 CA ALA A 10 -1.583 -0.738 3.493 1.00 0.00 C ATOM 148 C ALA A 10 -1.496 -2.267 3.460 1.00 0.00 C ATOM 149 O ALA A 10 -2.081 -2.913 2.612 1.00 0.00 O ATOM 150 CB ALA A 10 -0.330 -0.144 2.848 1.00 0.00 C ATOM 0 H ALA A 10 -0.854 0.194 5.271 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.466 -0.415 2.942 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -0.255 -0.487 1.816 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -0.393 0.944 2.865 1.00 0.00 H new ATOM 0 HB3 ALA A 10 0.552 -0.465 3.402 1.00 0.00 H new ATOM 156 N ARG A 11 -0.771 -2.851 4.374 1.00 0.00 N ATOM 157 CA ARG A 11 -0.652 -4.335 4.387 1.00 0.00 C ATOM 158 C ARG A 11 -2.038 -4.950 4.589 1.00 0.00 C ATOM 159 O ARG A 11 -2.358 -5.986 4.041 1.00 0.00 O ATOM 160 CB ARG A 11 0.267 -4.768 5.532 1.00 0.00 C ATOM 161 CG ARG A 11 1.712 -4.403 5.193 1.00 0.00 C ATOM 162 CD ARG A 11 2.646 -4.953 6.272 1.00 0.00 C ATOM 163 NE ARG A 11 2.227 -4.431 7.604 1.00 0.00 N ATOM 164 CZ ARG A 11 2.680 -4.986 8.695 1.00 0.00 C ATOM 165 NH1 ARG A 11 3.501 -5.997 8.619 1.00 0.00 N ATOM 166 NH2 ARG A 11 2.313 -4.530 9.860 1.00 0.00 N ATOM 0 H ARG A 11 -0.258 -2.366 5.110 1.00 0.00 H new ATOM 0 HA ARG A 11 -0.233 -4.674 3.440 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -0.035 -4.280 6.459 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.181 -5.842 5.695 1.00 0.00 H new ATOM 0 HG2 ARG A 11 1.983 -4.813 4.220 1.00 0.00 H new ATOM 0 HG3 ARG A 11 1.818 -3.320 5.123 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.618 -6.043 6.271 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.675 -4.660 6.062 1.00 0.00 H new ATOM 0 HE ARG A 11 1.586 -3.640 7.663 1.00 0.00 H new ATOM 0 HH11 ARG A 11 3.788 -6.353 7.707 1.00 0.00 H new ATOM 0 HH12 ARG A 11 3.855 -6.431 9.471 1.00 0.00 H new ATOM 0 HH21 ARG A 11 1.672 -3.739 9.919 1.00 0.00 H new ATOM 0 HH22 ARG A 11 2.667 -4.964 10.712 1.00 0.00 H new ATOM 180 N ALA A 12 -2.862 -4.313 5.376 1.00 0.00 N ATOM 181 CA ALA A 12 -4.229 -4.853 5.619 1.00 0.00 C ATOM 182 C ALA A 12 -5.018 -4.860 4.308 1.00 0.00 C ATOM 183 O ALA A 12 -5.740 -5.792 4.015 1.00 0.00 O ATOM 184 CB ALA A 12 -4.947 -3.971 6.644 1.00 0.00 C ATOM 0 H ALA A 12 -2.647 -3.442 5.861 1.00 0.00 H new ATOM 0 HA ALA A 12 -4.156 -5.871 6.001 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -5.948 -4.363 6.824 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -4.385 -3.967 7.578 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.020 -2.953 6.261 1.00 0.00 H new ATOM 190 N ALA A 13 -4.891 -3.830 3.518 1.00 0.00 N ATOM 191 CA ALA A 13 -5.639 -3.786 2.231 1.00 0.00 C ATOM 192 C ALA A 13 -5.288 -5.025 1.397 1.00 0.00 C ATOM 193 O ALA A 13 -6.134 -5.604 0.745 1.00 0.00 O ATOM 194 CB ALA A 13 -5.270 -2.507 1.468 1.00 0.00 C ATOM 0 H ALA A 13 -4.303 -3.019 3.708 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.711 -3.782 2.426 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -5.817 -2.475 0.526 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -5.531 -1.636 2.070 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -4.199 -2.500 1.266 1.00 0.00 H new ATOM 200 N LEU A 14 -4.048 -5.441 1.417 1.00 0.00 N ATOM 201 CA LEU A 14 -3.653 -6.649 0.632 1.00 0.00 C ATOM 202 C LEU A 14 -4.411 -7.865 1.179 1.00 0.00 C ATOM 203 O LEU A 14 -4.791 -8.756 0.444 1.00 0.00 O ATOM 204 CB LEU A 14 -2.125 -6.851 0.750 1.00 0.00 C ATOM 205 CG LEU A 14 -1.703 -8.259 0.293 1.00 0.00 C ATOM 206 CD1 LEU A 14 -2.107 -8.485 -1.165 1.00 0.00 C ATOM 207 CD2 LEU A 14 -0.182 -8.384 0.412 1.00 0.00 C ATOM 0 H LEU A 14 -3.294 -4.998 1.941 1.00 0.00 H new ATOM 0 HA LEU A 14 -3.905 -6.523 -0.421 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -1.611 -6.103 0.147 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -1.815 -6.695 1.783 1.00 0.00 H new ATOM 0 HG LEU A 14 -2.196 -9.002 0.920 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -1.803 -9.484 -1.476 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -3.188 -8.388 -1.262 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.618 -7.744 -1.797 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.128 -9.378 0.091 1.00 0.00 H new ATOM 0 HD22 LEU A 14 0.295 -7.634 -0.219 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.116 -8.229 1.449 1.00 0.00 H new ATOM 219 N HIS A 15 -4.631 -7.913 2.464 1.00 0.00 N ATOM 220 CA HIS A 15 -5.355 -9.071 3.055 1.00 0.00 C ATOM 221 C HIS A 15 -6.843 -8.977 2.765 1.00 0.00 C ATOM 222 O HIS A 15 -7.471 -9.947 2.401 1.00 0.00 O ATOM 223 CB HIS A 15 -5.132 -9.091 4.568 1.00 0.00 C ATOM 224 CG HIS A 15 -5.742 -10.337 5.150 1.00 0.00 C ATOM 225 ND1 HIS A 15 -6.756 -10.293 6.093 1.00 0.00 N ATOM 226 CD2 HIS A 15 -5.492 -11.669 4.928 1.00 0.00 C ATOM 227 CE1 HIS A 15 -7.076 -11.564 6.403 1.00 0.00 C ATOM 228 NE2 HIS A 15 -6.335 -12.441 5.722 1.00 0.00 N ATOM 0 H HIS A 15 -4.340 -7.198 3.131 1.00 0.00 H new ATOM 0 HA HIS A 15 -4.970 -9.988 2.610 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -4.065 -9.058 4.789 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -5.579 -8.208 5.024 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -4.754 -12.058 4.242 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -7.839 -11.840 7.116 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -6.378 -13.459 5.773 1.00 0.00 H new ATOM 236 N ASP A 16 -7.429 -7.836 2.948 1.00 0.00 N ATOM 237 CA ASP A 16 -8.887 -7.731 2.711 1.00 0.00 C ATOM 238 C ASP A 16 -9.219 -7.826 1.217 1.00 0.00 C ATOM 239 O ASP A 16 -10.228 -8.390 0.841 1.00 0.00 O ATOM 240 CB ASP A 16 -9.401 -6.403 3.270 1.00 0.00 C ATOM 241 CG ASP A 16 -10.931 -6.405 3.268 1.00 0.00 C ATOM 242 OD1 ASP A 16 -11.501 -7.450 3.535 1.00 0.00 O ATOM 243 OD2 ASP A 16 -11.505 -5.362 3.001 1.00 0.00 O ATOM 0 H ASP A 16 -6.967 -6.978 3.249 1.00 0.00 H new ATOM 0 HA ASP A 16 -9.376 -8.563 3.219 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -9.029 -6.255 4.284 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -9.027 -5.574 2.669 1.00 0.00 H new ATOM 248 N LEU A 17 -8.405 -7.277 0.360 1.00 0.00 N ATOM 249 CA LEU A 17 -8.732 -7.349 -1.100 1.00 0.00 C ATOM 250 C LEU A 17 -8.608 -8.793 -1.607 1.00 0.00 C ATOM 251 O LEU A 17 -9.305 -9.185 -2.523 1.00 0.00 O ATOM 252 CB LEU A 17 -7.799 -6.438 -1.927 1.00 0.00 C ATOM 253 CG LEU A 17 -8.218 -4.962 -1.807 1.00 0.00 C ATOM 254 CD1 LEU A 17 -7.185 -4.097 -2.538 1.00 0.00 C ATOM 255 CD2 LEU A 17 -9.612 -4.735 -2.438 1.00 0.00 C ATOM 0 H LEU A 17 -7.541 -6.789 0.596 1.00 0.00 H new ATOM 0 HA LEU A 17 -9.759 -7.005 -1.224 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -6.771 -6.557 -1.583 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -7.822 -6.742 -2.973 1.00 0.00 H new ATOM 0 HG LEU A 17 -8.267 -4.690 -0.753 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -7.469 -3.048 -2.461 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -6.204 -4.241 -2.085 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -7.146 -4.386 -3.588 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -9.888 -3.685 -2.342 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -9.583 -5.007 -3.493 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -10.349 -5.352 -1.924 1.00 0.00 H new ATOM 267 N MET A 18 -7.725 -9.587 -1.044 1.00 0.00 N ATOM 268 CA MET A 18 -7.561 -11.000 -1.527 1.00 0.00 C ATOM 269 C MET A 18 -8.233 -11.980 -0.557 1.00 0.00 C ATOM 270 O MET A 18 -8.226 -13.176 -0.773 1.00 0.00 O ATOM 271 CB MET A 18 -6.062 -11.312 -1.647 1.00 0.00 C ATOM 272 CG MET A 18 -5.840 -12.503 -2.589 1.00 0.00 C ATOM 273 SD MET A 18 -6.229 -12.011 -4.287 1.00 0.00 S ATOM 274 CE MET A 18 -5.406 -13.391 -5.118 1.00 0.00 C ATOM 0 H MET A 18 -7.112 -9.320 -0.274 1.00 0.00 H new ATOM 0 HA MET A 18 -8.038 -11.110 -2.501 1.00 0.00 H new ATOM 0 HB2 MET A 18 -5.531 -10.438 -2.023 1.00 0.00 H new ATOM 0 HB3 MET A 18 -5.650 -11.536 -0.663 1.00 0.00 H new ATOM 0 HG2 MET A 18 -4.806 -12.843 -2.525 1.00 0.00 H new ATOM 0 HG3 MET A 18 -6.470 -13.340 -2.288 1.00 0.00 H new ATOM 0 HE1 MET A 18 -5.522 -13.288 -6.197 1.00 0.00 H new ATOM 0 HE2 MET A 18 -4.346 -13.388 -4.865 1.00 0.00 H new ATOM 0 HE3 MET A 18 -5.853 -14.330 -4.793 1.00 0.00 H new ATOM 284 N THR A 19 -8.824 -11.495 0.505 1.00 0.00 N ATOM 285 CA THR A 19 -9.499 -12.417 1.474 1.00 0.00 C ATOM 286 C THR A 19 -11.004 -12.467 1.182 1.00 0.00 C ATOM 287 O THR A 19 -11.675 -13.421 1.525 1.00 0.00 O ATOM 288 CB THR A 19 -9.272 -11.916 2.905 1.00 0.00 C ATOM 289 OG1 THR A 19 -7.903 -12.079 3.248 1.00 0.00 O ATOM 290 CG2 THR A 19 -10.132 -12.726 3.874 1.00 0.00 C ATOM 0 H THR A 19 -8.870 -10.505 0.744 1.00 0.00 H new ATOM 0 HA THR A 19 -9.078 -13.417 1.368 1.00 0.00 H new ATOM 0 HB THR A 19 -9.546 -10.863 2.968 1.00 0.00 H new ATOM 0 HG1 THR A 19 -7.432 -11.228 3.128 1.00 0.00 H new ATOM 0 HG21 THR A 19 -9.969 -12.369 4.891 1.00 0.00 H new ATOM 0 HG22 THR A 19 -11.184 -12.609 3.612 1.00 0.00 H new ATOM 0 HG23 THR A 19 -9.857 -13.779 3.811 1.00 0.00 H new ATOM 298 N GLY A 20 -11.544 -11.457 0.556 1.00 0.00 N ATOM 299 CA GLY A 20 -13.005 -11.472 0.258 1.00 0.00 C ATOM 300 C GLY A 20 -13.449 -10.097 -0.247 1.00 0.00 C ATOM 301 O GLY A 20 -13.635 -9.892 -1.429 1.00 0.00 O ATOM 0 H GLY A 20 -11.041 -10.628 0.240 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -13.224 -12.232 -0.492 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -13.565 -11.738 1.155 1.00 0.00 H new ATOM 305 N LYS A 21 -13.626 -9.154 0.641 1.00 0.00 N ATOM 306 CA LYS A 21 -14.063 -7.794 0.209 1.00 0.00 C ATOM 307 C LYS A 21 -13.219 -7.342 -0.984 1.00 0.00 C ATOM 308 O LYS A 21 -12.065 -6.993 -0.845 1.00 0.00 O ATOM 309 CB LYS A 21 -13.888 -6.806 1.366 1.00 0.00 C ATOM 310 CG LYS A 21 -14.390 -7.445 2.662 1.00 0.00 C ATOM 311 CD LYS A 21 -14.552 -6.366 3.735 1.00 0.00 C ATOM 312 CE LYS A 21 -15.127 -6.992 5.007 1.00 0.00 C ATOM 313 NZ LYS A 21 -15.311 -5.935 6.041 1.00 0.00 N ATOM 0 H LYS A 21 -13.487 -9.267 1.645 1.00 0.00 H new ATOM 0 HA LYS A 21 -15.113 -7.826 -0.081 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -12.838 -6.530 1.467 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -14.441 -5.889 1.162 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -15.343 -7.945 2.488 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -13.687 -8.206 3.000 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -13.589 -5.903 3.948 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -15.212 -5.577 3.375 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -16.081 -7.473 4.789 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -14.457 -7.767 5.379 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -15.702 -6.360 6.906 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -14.393 -5.496 6.255 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -15.967 -5.211 5.684 1.00 0.00 H new ATOM 327 N ARG A 22 -13.786 -7.359 -2.159 1.00 0.00 N ATOM 328 CA ARG A 22 -13.017 -6.945 -3.365 1.00 0.00 C ATOM 329 C ARG A 22 -12.787 -5.430 -3.349 1.00 0.00 C ATOM 330 O ARG A 22 -11.973 -4.915 -4.090 1.00 0.00 O ATOM 331 CB ARG A 22 -13.806 -7.322 -4.620 1.00 0.00 C ATOM 332 CG ARG A 22 -14.105 -8.823 -4.604 1.00 0.00 C ATOM 333 CD ARG A 22 -14.835 -9.212 -5.891 1.00 0.00 C ATOM 334 NE ARG A 22 -15.258 -10.638 -5.810 1.00 0.00 N ATOM 335 CZ ARG A 22 -16.144 -11.105 -6.646 1.00 0.00 C ATOM 336 NH1 ARG A 22 -16.659 -10.322 -7.554 1.00 0.00 N ATOM 337 NH2 ARG A 22 -16.515 -12.355 -6.576 1.00 0.00 N ATOM 0 H ARG A 22 -14.750 -7.642 -2.335 1.00 0.00 H new ATOM 0 HA ARG A 22 -12.052 -7.452 -3.365 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -14.736 -6.756 -4.661 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -13.236 -7.064 -5.512 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -13.177 -9.388 -4.514 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -14.716 -9.074 -3.737 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -15.705 -8.571 -6.036 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -14.182 -9.063 -6.751 1.00 0.00 H new ATOM 0 HE ARG A 22 -14.855 -11.250 -5.100 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -16.369 -9.346 -7.610 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -17.352 -10.686 -8.208 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -16.112 -12.968 -5.867 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -17.208 -12.719 -7.230 1.00 0.00 H new ATOM 351 N VAL A 23 -13.507 -4.710 -2.522 1.00 0.00 N ATOM 352 CA VAL A 23 -13.348 -3.220 -2.467 1.00 0.00 C ATOM 353 C VAL A 23 -12.613 -2.802 -1.187 1.00 0.00 C ATOM 354 O VAL A 23 -12.758 -3.407 -0.144 1.00 0.00 O ATOM 355 CB VAL A 23 -14.734 -2.573 -2.482 1.00 0.00 C ATOM 356 CG1 VAL A 23 -14.590 -1.049 -2.508 1.00 0.00 C ATOM 357 CG2 VAL A 23 -15.495 -3.032 -3.728 1.00 0.00 C ATOM 0 H VAL A 23 -14.201 -5.091 -1.879 1.00 0.00 H new ATOM 0 HA VAL A 23 -12.765 -2.894 -3.328 1.00 0.00 H new ATOM 0 HB VAL A 23 -15.282 -2.870 -1.588 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -15.579 -0.590 -2.519 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -14.047 -0.720 -1.622 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -14.042 -0.751 -3.402 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -16.483 -2.572 -3.741 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -14.945 -2.734 -4.621 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -15.600 -4.117 -3.711 1.00 0.00 H new ATOM 367 N ALA A 24 -11.836 -1.753 -1.268 1.00 0.00 N ATOM 368 CA ALA A 24 -11.089 -1.251 -0.075 1.00 0.00 C ATOM 369 C ALA A 24 -10.870 0.255 -0.240 1.00 0.00 C ATOM 370 O ALA A 24 -10.822 0.760 -1.345 1.00 0.00 O ATOM 371 CB ALA A 24 -9.731 -1.957 0.032 1.00 0.00 C ATOM 0 H ALA A 24 -11.685 -1.215 -2.122 1.00 0.00 H new ATOM 0 HA ALA A 24 -11.661 -1.454 0.830 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -9.195 -1.584 0.905 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -9.886 -3.031 0.133 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -9.146 -1.758 -0.866 1.00 0.00 H new ATOM 377 N THR A 25 -10.750 0.983 0.841 1.00 0.00 N ATOM 378 CA THR A 25 -10.546 2.464 0.736 1.00 0.00 C ATOM 379 C THR A 25 -9.543 2.931 1.798 1.00 0.00 C ATOM 380 O THR A 25 -9.535 2.445 2.913 1.00 0.00 O ATOM 381 CB THR A 25 -11.882 3.174 0.969 1.00 0.00 C ATOM 382 OG1 THR A 25 -12.361 2.860 2.270 1.00 0.00 O ATOM 383 CG2 THR A 25 -12.902 2.716 -0.075 1.00 0.00 C ATOM 0 H THR A 25 -10.784 0.618 1.793 1.00 0.00 H new ATOM 0 HA THR A 25 -10.161 2.702 -0.256 1.00 0.00 H new ATOM 0 HB THR A 25 -11.739 4.251 0.881 1.00 0.00 H new ATOM 0 HG1 THR A 25 -13.216 3.315 2.423 1.00 0.00 H new ATOM 0 HG21 THR A 25 -13.851 3.225 0.096 1.00 0.00 H new ATOM 0 HG22 THR A 25 -12.535 2.958 -1.073 1.00 0.00 H new ATOM 0 HG23 THR A 25 -13.048 1.639 0.007 1.00 0.00 H new ATOM 391 N VAL A 26 -8.710 3.887 1.466 1.00 0.00 N ATOM 392 CA VAL A 26 -7.717 4.414 2.457 1.00 0.00 C ATOM 393 C VAL A 26 -7.627 5.934 2.299 1.00 0.00 C ATOM 394 O VAL A 26 -7.895 6.476 1.246 1.00 0.00 O ATOM 395 CB VAL A 26 -6.335 3.787 2.217 1.00 0.00 C ATOM 396 CG1 VAL A 26 -6.301 2.372 2.799 1.00 0.00 C ATOM 397 CG2 VAL A 26 -6.044 3.727 0.720 1.00 0.00 C ATOM 0 H VAL A 26 -8.674 4.328 0.547 1.00 0.00 H new ATOM 0 HA VAL A 26 -8.041 4.158 3.466 1.00 0.00 H new ATOM 0 HB VAL A 26 -5.578 4.400 2.707 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -5.319 1.931 2.627 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -6.497 2.414 3.870 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -7.063 1.761 2.315 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -5.063 3.281 0.558 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -6.804 3.122 0.226 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -6.058 4.735 0.306 1.00 0.00 H new ATOM 529 N GLU A 34 -10.625 4.460 -4.345 1.00 0.00 N ATOM 530 CA GLU A 34 -11.010 3.018 -4.226 1.00 0.00 C ATOM 531 C GLU A 34 -10.038 2.131 -5.021 1.00 0.00 C ATOM 532 O GLU A 34 -9.405 2.563 -5.963 1.00 0.00 O ATOM 533 CB GLU A 34 -12.436 2.835 -4.772 1.00 0.00 C ATOM 534 CG GLU A 34 -13.276 4.080 -4.456 1.00 0.00 C ATOM 535 CD GLU A 34 -12.946 5.194 -5.453 1.00 0.00 C ATOM 536 OE1 GLU A 34 -13.179 4.993 -6.634 1.00 0.00 O ATOM 537 OE2 GLU A 34 -12.465 6.229 -5.019 1.00 0.00 O ATOM 0 HA GLU A 34 -10.968 2.724 -3.177 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -12.405 2.670 -5.849 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -12.895 1.952 -4.327 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -14.337 3.837 -4.507 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -13.075 4.418 -3.439 1.00 0.00 H new ATOM 544 N PHE A 35 -9.941 0.885 -4.641 1.00 0.00 N ATOM 545 CA PHE A 35 -9.045 -0.079 -5.349 1.00 0.00 C ATOM 546 C PHE A 35 -9.774 -1.421 -5.439 1.00 0.00 C ATOM 547 O PHE A 35 -10.355 -1.881 -4.476 1.00 0.00 O ATOM 548 CB PHE A 35 -7.753 -0.256 -4.543 1.00 0.00 C ATOM 549 CG PHE A 35 -6.799 0.891 -4.815 1.00 0.00 C ATOM 550 CD1 PHE A 35 -6.268 1.063 -6.097 1.00 0.00 C ATOM 551 CD2 PHE A 35 -6.432 1.767 -3.784 1.00 0.00 C ATOM 552 CE1 PHE A 35 -5.375 2.110 -6.354 1.00 0.00 C ATOM 553 CE2 PHE A 35 -5.535 2.813 -4.040 1.00 0.00 C ATOM 554 CZ PHE A 35 -5.008 2.985 -5.324 1.00 0.00 C ATOM 0 H PHE A 35 -10.454 0.486 -3.855 1.00 0.00 H new ATOM 0 HA PHE A 35 -8.798 0.289 -6.345 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -7.984 -0.301 -3.479 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -7.279 -1.202 -4.806 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -6.548 0.386 -6.891 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -6.840 1.636 -2.793 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -4.969 2.243 -7.346 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -5.251 3.487 -3.245 1.00 0.00 H new ATOM 0 HZ PHE A 35 -4.318 3.792 -5.521 1.00 0.00 H new ATOM 564 N THR A 36 -9.752 -2.050 -6.588 1.00 0.00 N ATOM 565 CA THR A 36 -10.446 -3.368 -6.756 1.00 0.00 C ATOM 566 C THR A 36 -9.423 -4.436 -7.136 1.00 0.00 C ATOM 567 O THR A 36 -8.379 -4.145 -7.685 1.00 0.00 O ATOM 568 CB THR A 36 -11.496 -3.249 -7.866 1.00 0.00 C ATOM 569 OG1 THR A 36 -10.948 -2.527 -8.959 1.00 0.00 O ATOM 570 CG2 THR A 36 -12.726 -2.513 -7.330 1.00 0.00 C ATOM 0 H THR A 36 -9.280 -1.706 -7.424 1.00 0.00 H new ATOM 0 HA THR A 36 -10.932 -3.647 -5.821 1.00 0.00 H new ATOM 0 HB THR A 36 -11.788 -4.245 -8.199 1.00 0.00 H new ATOM 0 HG1 THR A 36 -11.618 -2.452 -9.670 1.00 0.00 H new ATOM 0 HG21 THR A 36 -13.472 -2.429 -8.120 1.00 0.00 H new ATOM 0 HG22 THR A 36 -13.146 -3.069 -6.492 1.00 0.00 H new ATOM 0 HG23 THR A 36 -12.437 -1.516 -6.996 1.00 0.00 H new ATOM 578 N ALA A 37 -9.713 -5.672 -6.841 1.00 0.00 N ATOM 579 CA ALA A 37 -8.759 -6.765 -7.178 1.00 0.00 C ATOM 580 C ALA A 37 -8.220 -6.594 -8.607 1.00 0.00 C ATOM 581 O ALA A 37 -7.211 -7.169 -8.963 1.00 0.00 O ATOM 582 CB ALA A 37 -9.473 -8.112 -7.066 1.00 0.00 C ATOM 0 H ALA A 37 -10.572 -5.973 -6.380 1.00 0.00 H new ATOM 0 HA ALA A 37 -7.922 -6.725 -6.481 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -8.777 -8.914 -7.312 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -9.837 -8.247 -6.048 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -10.314 -8.136 -7.758 1.00 0.00 H new ATOM 588 N THR A 38 -8.882 -5.828 -9.435 1.00 0.00 N ATOM 589 CA THR A 38 -8.395 -5.655 -10.830 1.00 0.00 C ATOM 590 C THR A 38 -7.077 -4.873 -10.842 1.00 0.00 C ATOM 591 O THR A 38 -6.308 -4.977 -11.779 1.00 0.00 O ATOM 592 CB THR A 38 -9.446 -4.893 -11.642 1.00 0.00 C ATOM 593 OG1 THR A 38 -10.735 -5.416 -11.351 1.00 0.00 O ATOM 594 CG2 THR A 38 -9.155 -5.050 -13.135 1.00 0.00 C ATOM 0 H THR A 38 -9.735 -5.318 -9.204 1.00 0.00 H new ATOM 0 HA THR A 38 -8.226 -6.638 -11.270 1.00 0.00 H new ATOM 0 HB THR A 38 -9.413 -3.836 -11.379 1.00 0.00 H new ATOM 0 HG1 THR A 38 -11.410 -4.929 -11.868 1.00 0.00 H new ATOM 0 HG21 THR A 38 -9.904 -4.507 -13.711 1.00 0.00 H new ATOM 0 HG22 THR A 38 -8.166 -4.649 -13.357 1.00 0.00 H new ATOM 0 HG23 THR A 38 -9.187 -6.106 -13.403 1.00 0.00 H new ATOM 602 N SER A 39 -6.806 -4.087 -9.821 1.00 0.00 N ATOM 603 CA SER A 39 -5.530 -3.294 -9.793 1.00 0.00 C ATOM 604 C SER A 39 -4.628 -3.783 -8.653 1.00 0.00 C ATOM 605 O SER A 39 -3.693 -3.116 -8.262 1.00 0.00 O ATOM 606 CB SER A 39 -5.864 -1.818 -9.583 1.00 0.00 C ATOM 607 OG SER A 39 -6.484 -1.649 -8.315 1.00 0.00 O ATOM 0 H SER A 39 -7.411 -3.961 -9.009 1.00 0.00 H new ATOM 0 HA SER A 39 -5.004 -3.425 -10.739 1.00 0.00 H new ATOM 0 HB2 SER A 39 -4.956 -1.217 -9.639 1.00 0.00 H new ATOM 0 HB3 SER A 39 -6.527 -1.468 -10.374 1.00 0.00 H new ATOM 0 HG SER A 39 -7.102 -0.889 -8.352 1.00 0.00 H new ATOM 613 N VAL A 40 -4.892 -4.944 -8.121 1.00 0.00 N ATOM 614 CA VAL A 40 -4.041 -5.472 -7.012 1.00 0.00 C ATOM 615 C VAL A 40 -2.558 -5.349 -7.399 1.00 0.00 C ATOM 616 O VAL A 40 -1.673 -5.510 -6.576 1.00 0.00 O ATOM 617 CB VAL A 40 -4.419 -6.946 -6.745 1.00 0.00 C ATOM 618 CG1 VAL A 40 -4.086 -7.815 -7.961 1.00 0.00 C ATOM 619 CG2 VAL A 40 -3.663 -7.488 -5.525 1.00 0.00 C ATOM 0 H VAL A 40 -5.660 -5.552 -8.405 1.00 0.00 H new ATOM 0 HA VAL A 40 -4.208 -4.895 -6.102 1.00 0.00 H new ATOM 0 HB VAL A 40 -5.491 -6.983 -6.552 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -4.359 -8.850 -7.754 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -4.644 -7.458 -8.827 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -3.018 -7.756 -8.169 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -3.944 -8.527 -5.355 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -2.590 -7.427 -5.706 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -3.917 -6.895 -4.646 1.00 0.00 H new ATOM 629 N SER A 41 -2.275 -5.055 -8.644 1.00 0.00 N ATOM 630 CA SER A 41 -0.852 -4.927 -9.078 1.00 0.00 C ATOM 631 C SER A 41 -0.323 -3.519 -8.789 1.00 0.00 C ATOM 632 O SER A 41 0.714 -3.355 -8.174 1.00 0.00 O ATOM 633 CB SER A 41 -0.759 -5.201 -10.579 1.00 0.00 C ATOM 634 OG SER A 41 -1.496 -4.211 -11.285 1.00 0.00 O ATOM 0 H SER A 41 -2.967 -4.899 -9.376 1.00 0.00 H new ATOM 0 HA SER A 41 -0.250 -5.648 -8.525 1.00 0.00 H new ATOM 0 HB2 SER A 41 0.283 -5.191 -10.898 1.00 0.00 H new ATOM 0 HB3 SER A 41 -1.152 -6.192 -10.804 1.00 0.00 H new ATOM 0 HG SER A 41 -1.436 -4.384 -12.248 1.00 0.00 H new ATOM 640 N ASP A 42 -1.007 -2.497 -9.234 1.00 0.00 N ATOM 641 CA ASP A 42 -0.502 -1.119 -8.979 1.00 0.00 C ATOM 642 C ASP A 42 -0.419 -0.871 -7.472 1.00 0.00 C ATOM 643 O ASP A 42 0.374 -0.071 -7.015 1.00 0.00 O ATOM 644 CB ASP A 42 -1.415 -0.079 -9.640 1.00 0.00 C ATOM 645 CG ASP A 42 -2.763 -0.018 -8.918 1.00 0.00 C ATOM 646 OD1 ASP A 42 -3.015 -0.879 -8.096 1.00 0.00 O ATOM 647 OD2 ASP A 42 -3.520 0.895 -9.202 1.00 0.00 O ATOM 0 H ASP A 42 -1.881 -2.556 -9.756 1.00 0.00 H new ATOM 0 HA ASP A 42 0.494 -1.023 -9.412 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -0.938 0.901 -9.616 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -1.568 -0.334 -10.689 1.00 0.00 H new ATOM 652 N LEU A 43 -1.204 -1.560 -6.685 1.00 0.00 N ATOM 653 CA LEU A 43 -1.116 -1.354 -5.216 1.00 0.00 C ATOM 654 C LEU A 43 0.179 -2.009 -4.730 1.00 0.00 C ATOM 655 O LEU A 43 0.891 -1.465 -3.911 1.00 0.00 O ATOM 656 CB LEU A 43 -2.326 -1.990 -4.518 1.00 0.00 C ATOM 657 CG LEU A 43 -2.294 -1.692 -2.998 1.00 0.00 C ATOM 658 CD1 LEU A 43 -2.985 -0.354 -2.705 1.00 0.00 C ATOM 659 CD2 LEU A 43 -3.016 -2.810 -2.235 1.00 0.00 C ATOM 0 H LEU A 43 -1.892 -2.247 -6.994 1.00 0.00 H new ATOM 0 HA LEU A 43 -1.114 -0.290 -4.981 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -3.248 -1.603 -4.951 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -2.324 -3.067 -4.684 1.00 0.00 H new ATOM 0 HG LEU A 43 -1.254 -1.638 -2.675 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -2.956 -0.156 -1.633 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -2.469 0.446 -3.236 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -4.022 -0.400 -3.037 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -2.991 -2.596 -1.166 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -4.052 -2.868 -2.569 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -2.519 -3.761 -2.426 1.00 0.00 H new ATOM 671 N LYS A 44 0.501 -3.171 -5.243 1.00 0.00 N ATOM 672 CA LYS A 44 1.764 -3.840 -4.816 1.00 0.00 C ATOM 673 C LYS A 44 2.921 -2.845 -4.977 1.00 0.00 C ATOM 674 O LYS A 44 3.885 -2.872 -4.238 1.00 0.00 O ATOM 675 CB LYS A 44 2.011 -5.083 -5.703 1.00 0.00 C ATOM 676 CG LYS A 44 1.532 -6.354 -4.993 1.00 0.00 C ATOM 677 CD LYS A 44 1.850 -7.570 -5.866 1.00 0.00 C ATOM 678 CE LYS A 44 1.301 -8.838 -5.209 1.00 0.00 C ATOM 679 NZ LYS A 44 1.553 -8.787 -3.741 1.00 0.00 N ATOM 0 H LYS A 44 -0.052 -3.680 -5.933 1.00 0.00 H new ATOM 0 HA LYS A 44 1.692 -4.156 -3.775 1.00 0.00 H new ATOM 0 HB2 LYS A 44 1.486 -4.970 -6.652 1.00 0.00 H new ATOM 0 HB3 LYS A 44 3.073 -5.167 -5.934 1.00 0.00 H new ATOM 0 HG2 LYS A 44 2.021 -6.450 -4.024 1.00 0.00 H new ATOM 0 HG3 LYS A 44 0.460 -6.297 -4.805 1.00 0.00 H new ATOM 0 HD2 LYS A 44 1.411 -7.443 -6.856 1.00 0.00 H new ATOM 0 HD3 LYS A 44 2.928 -7.658 -6.004 1.00 0.00 H new ATOM 0 HE2 LYS A 44 0.232 -8.927 -5.402 1.00 0.00 H new ATOM 0 HE3 LYS A 44 1.777 -9.719 -5.640 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 1.485 -9.746 -3.344 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 2.505 -8.406 -3.565 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 0.846 -8.174 -3.288 1.00 0.00 H new ATOM 693 N LYS A 45 2.831 -1.970 -5.942 1.00 0.00 N ATOM 694 CA LYS A 45 3.922 -0.977 -6.157 1.00 0.00 C ATOM 695 C LYS A 45 3.874 0.084 -5.053 1.00 0.00 C ATOM 696 O LYS A 45 4.882 0.449 -4.483 1.00 0.00 O ATOM 697 CB LYS A 45 3.728 -0.301 -7.518 1.00 0.00 C ATOM 698 CG LYS A 45 3.785 -1.351 -8.647 1.00 0.00 C ATOM 699 CD LYS A 45 5.249 -1.624 -9.065 1.00 0.00 C ATOM 700 CE LYS A 45 5.658 -0.698 -10.219 1.00 0.00 C ATOM 701 NZ LYS A 45 5.202 0.692 -9.938 1.00 0.00 N ATOM 0 H LYS A 45 2.048 -1.900 -6.592 1.00 0.00 H new ATOM 0 HA LYS A 45 4.887 -1.484 -6.131 1.00 0.00 H new ATOM 0 HB2 LYS A 45 2.769 0.217 -7.541 1.00 0.00 H new ATOM 0 HB3 LYS A 45 4.501 0.452 -7.672 1.00 0.00 H new ATOM 0 HG2 LYS A 45 3.318 -2.277 -8.313 1.00 0.00 H new ATOM 0 HG3 LYS A 45 3.215 -0.999 -9.507 1.00 0.00 H new ATOM 0 HD2 LYS A 45 5.912 -1.469 -8.214 1.00 0.00 H new ATOM 0 HD3 LYS A 45 5.359 -2.665 -9.369 1.00 0.00 H new ATOM 0 HE2 LYS A 45 6.740 -0.717 -10.346 1.00 0.00 H new ATOM 0 HE3 LYS A 45 5.222 -1.052 -11.153 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 5.596 1.338 -10.652 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 4.163 0.730 -9.973 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 5.528 0.980 -8.993 1.00 0.00 H new ATOM 715 N TYR A 46 2.707 0.580 -4.751 1.00 0.00 N ATOM 716 CA TYR A 46 2.577 1.618 -3.689 1.00 0.00 C ATOM 717 C TYR A 46 3.197 1.102 -2.386 1.00 0.00 C ATOM 718 O TYR A 46 3.687 1.865 -1.575 1.00 0.00 O ATOM 719 CB TYR A 46 1.090 1.913 -3.479 1.00 0.00 C ATOM 720 CG TYR A 46 0.892 2.878 -2.327 1.00 0.00 C ATOM 721 CD1 TYR A 46 1.444 4.164 -2.386 1.00 0.00 C ATOM 722 CD2 TYR A 46 0.145 2.490 -1.204 1.00 0.00 C ATOM 723 CE1 TYR A 46 1.252 5.059 -1.328 1.00 0.00 C ATOM 724 CE2 TYR A 46 -0.047 3.387 -0.145 1.00 0.00 C ATOM 725 CZ TYR A 46 0.506 4.671 -0.208 1.00 0.00 C ATOM 726 OH TYR A 46 0.317 5.555 0.835 1.00 0.00 O ATOM 0 H TYR A 46 1.831 0.309 -5.197 1.00 0.00 H new ATOM 0 HA TYR A 46 3.097 2.528 -3.987 1.00 0.00 H new ATOM 0 HB2 TYR A 46 0.666 2.335 -4.390 1.00 0.00 H new ATOM 0 HB3 TYR A 46 0.555 0.985 -3.278 1.00 0.00 H new ATOM 0 HD1 TYR A 46 2.019 4.465 -3.249 1.00 0.00 H new ATOM 0 HD2 TYR A 46 -0.282 1.499 -1.156 1.00 0.00 H new ATOM 0 HE1 TYR A 46 1.679 6.050 -1.375 1.00 0.00 H new ATOM 0 HE2 TYR A 46 -0.621 3.088 0.719 1.00 0.00 H new ATOM 0 HH TYR A 46 -0.224 5.128 1.532 1.00 0.00 H new ATOM 736 N ILE A 47 3.185 -0.188 -2.181 1.00 0.00 N ATOM 737 CA ILE A 47 3.777 -0.748 -0.932 1.00 0.00 C ATOM 738 C ILE A 47 5.303 -0.778 -1.064 1.00 0.00 C ATOM 739 O ILE A 47 6.024 -0.574 -0.105 1.00 0.00 O ATOM 740 CB ILE A 47 3.243 -2.169 -0.699 1.00 0.00 C ATOM 741 CG1 ILE A 47 1.756 -2.100 -0.334 1.00 0.00 C ATOM 742 CG2 ILE A 47 4.012 -2.831 0.450 1.00 0.00 C ATOM 743 CD1 ILE A 47 1.153 -3.505 -0.380 1.00 0.00 C ATOM 0 H ILE A 47 2.792 -0.877 -2.823 1.00 0.00 H new ATOM 0 HA ILE A 47 3.501 -0.122 -0.083 1.00 0.00 H new ATOM 0 HB ILE A 47 3.374 -2.755 -1.609 1.00 0.00 H new ATOM 0 HG12 ILE A 47 1.635 -1.673 0.662 1.00 0.00 H new ATOM 0 HG13 ILE A 47 1.230 -1.444 -1.028 1.00 0.00 H new ATOM 0 HG21 ILE A 47 3.629 -3.839 0.611 1.00 0.00 H new ATOM 0 HG22 ILE A 47 5.071 -2.881 0.198 1.00 0.00 H new ATOM 0 HG23 ILE A 47 3.883 -2.244 1.360 1.00 0.00 H new ATOM 0 HD11 ILE A 47 0.096 -3.456 -0.120 1.00 0.00 H new ATOM 0 HD12 ILE A 47 1.261 -3.915 -1.384 1.00 0.00 H new ATOM 0 HD13 ILE A 47 1.672 -4.147 0.332 1.00 0.00 H new ATOM 755 N ALA A 48 5.800 -1.030 -2.242 1.00 0.00 N ATOM 756 CA ALA A 48 7.277 -1.074 -2.436 1.00 0.00 C ATOM 757 C ALA A 48 7.852 0.348 -2.406 1.00 0.00 C ATOM 758 O ALA A 48 8.901 0.593 -1.841 1.00 0.00 O ATOM 759 CB ALA A 48 7.591 -1.717 -3.788 1.00 0.00 C ATOM 0 H ALA A 48 5.247 -1.208 -3.081 1.00 0.00 H new ATOM 0 HA ALA A 48 7.726 -1.660 -1.634 1.00 0.00 H new ATOM 0 HB1 ALA A 48 8.671 -1.751 -3.933 1.00 0.00 H new ATOM 0 HB2 ALA A 48 7.190 -2.730 -3.811 1.00 0.00 H new ATOM 0 HB3 ALA A 48 7.136 -1.129 -4.585 1.00 0.00 H new ATOM 765 N GLU A 49 7.182 1.283 -3.024 1.00 0.00 N ATOM 766 CA GLU A 49 7.700 2.680 -3.047 1.00 0.00 C ATOM 767 C GLU A 49 7.756 3.253 -1.627 1.00 0.00 C ATOM 768 O GLU A 49 8.642 4.020 -1.302 1.00 0.00 O ATOM 769 CB GLU A 49 6.791 3.551 -3.920 1.00 0.00 C ATOM 770 CG GLU A 49 7.415 4.939 -4.080 1.00 0.00 C ATOM 771 CD GLU A 49 6.556 5.780 -5.026 1.00 0.00 C ATOM 772 OE1 GLU A 49 5.343 5.687 -4.931 1.00 0.00 O ATOM 773 OE2 GLU A 49 7.124 6.501 -5.828 1.00 0.00 O ATOM 0 H GLU A 49 6.299 1.139 -3.514 1.00 0.00 H new ATOM 0 HA GLU A 49 8.708 2.674 -3.462 1.00 0.00 H new ATOM 0 HB2 GLU A 49 6.654 3.087 -4.897 1.00 0.00 H new ATOM 0 HB3 GLU A 49 5.804 3.635 -3.466 1.00 0.00 H new ATOM 0 HG2 GLU A 49 7.492 5.429 -3.109 1.00 0.00 H new ATOM 0 HG3 GLU A 49 8.428 4.851 -4.473 1.00 0.00 H new ATOM 780 N LEU A 50 6.834 2.898 -0.769 1.00 0.00 N ATOM 781 CA LEU A 50 6.892 3.454 0.621 1.00 0.00 C ATOM 782 C LEU A 50 8.051 2.802 1.374 1.00 0.00 C ATOM 783 O LEU A 50 8.672 3.417 2.218 1.00 0.00 O ATOM 784 CB LEU A 50 5.574 3.220 1.394 1.00 0.00 C ATOM 785 CG LEU A 50 4.466 4.170 0.894 1.00 0.00 C ATOM 786 CD1 LEU A 50 3.148 3.842 1.621 1.00 0.00 C ATOM 787 CD2 LEU A 50 4.854 5.644 1.166 1.00 0.00 C ATOM 0 H LEU A 50 6.060 2.262 -0.961 1.00 0.00 H new ATOM 0 HA LEU A 50 7.043 4.531 0.547 1.00 0.00 H new ATOM 0 HB2 LEU A 50 5.254 2.185 1.271 1.00 0.00 H new ATOM 0 HB3 LEU A 50 5.740 3.377 2.460 1.00 0.00 H new ATOM 0 HG LEU A 50 4.341 4.034 -0.180 1.00 0.00 H new ATOM 0 HD11 LEU A 50 2.363 4.511 1.270 1.00 0.00 H new ATOM 0 HD12 LEU A 50 2.865 2.810 1.413 1.00 0.00 H new ATOM 0 HD13 LEU A 50 3.283 3.972 2.695 1.00 0.00 H new ATOM 0 HD21 LEU A 50 4.062 6.301 0.807 1.00 0.00 H new ATOM 0 HD22 LEU A 50 4.991 5.792 2.237 1.00 0.00 H new ATOM 0 HD23 LEU A 50 5.783 5.878 0.645 1.00 0.00 H new ATOM 799 N GLU A 51 8.365 1.567 1.078 1.00 0.00 N ATOM 800 CA GLU A 51 9.500 0.915 1.789 1.00 0.00 C ATOM 801 C GLU A 51 10.795 1.671 1.464 1.00 0.00 C ATOM 802 O GLU A 51 11.712 1.715 2.258 1.00 0.00 O ATOM 803 CB GLU A 51 9.631 -0.555 1.359 1.00 0.00 C ATOM 804 CG GLU A 51 8.475 -1.365 1.942 1.00 0.00 C ATOM 805 CD GLU A 51 8.455 -2.757 1.308 1.00 0.00 C ATOM 806 OE1 GLU A 51 9.523 -3.264 1.007 1.00 0.00 O ATOM 807 OE2 GLU A 51 7.373 -3.292 1.135 1.00 0.00 O ATOM 0 H GLU A 51 7.890 0.990 0.384 1.00 0.00 H new ATOM 0 HA GLU A 51 9.315 0.944 2.863 1.00 0.00 H new ATOM 0 HB2 GLU A 51 9.627 -0.628 0.271 1.00 0.00 H new ATOM 0 HB3 GLU A 51 10.582 -0.961 1.702 1.00 0.00 H new ATOM 0 HG2 GLU A 51 8.584 -1.448 3.023 1.00 0.00 H new ATOM 0 HG3 GLU A 51 7.530 -0.855 1.755 1.00 0.00 H new ATOM 814 N VAL A 52 10.878 2.270 0.299 1.00 0.00 N ATOM 815 CA VAL A 52 12.114 3.023 -0.068 1.00 0.00 C ATOM 816 C VAL A 52 12.061 4.434 0.530 1.00 0.00 C ATOM 817 O VAL A 52 13.073 5.087 0.686 1.00 0.00 O ATOM 818 CB VAL A 52 12.224 3.126 -1.596 1.00 0.00 C ATOM 819 CG1 VAL A 52 13.397 4.035 -1.970 1.00 0.00 C ATOM 820 CG2 VAL A 52 12.457 1.733 -2.193 1.00 0.00 C ATOM 0 H VAL A 52 10.144 2.269 -0.410 1.00 0.00 H new ATOM 0 HA VAL A 52 12.981 2.493 0.326 1.00 0.00 H new ATOM 0 HB VAL A 52 11.298 3.543 -1.991 1.00 0.00 H new ATOM 0 HG11 VAL A 52 13.471 4.105 -3.055 1.00 0.00 H new ATOM 0 HG12 VAL A 52 13.235 5.029 -1.552 1.00 0.00 H new ATOM 0 HG13 VAL A 52 14.322 3.619 -1.569 1.00 0.00 H new ATOM 0 HG21 VAL A 52 12.534 1.810 -3.277 1.00 0.00 H new ATOM 0 HG22 VAL A 52 13.380 1.315 -1.792 1.00 0.00 H new ATOM 0 HG23 VAL A 52 11.622 1.082 -1.934 1.00 0.00 H new ATOM 830 N GLN A 53 10.890 4.916 0.861 1.00 0.00 N ATOM 831 CA GLN A 53 10.779 6.290 1.440 1.00 0.00 C ATOM 832 C GLN A 53 10.849 6.200 2.963 1.00 0.00 C ATOM 833 O GLN A 53 10.916 7.201 3.649 1.00 0.00 O ATOM 834 CB GLN A 53 9.445 6.920 1.021 1.00 0.00 C ATOM 835 CG GLN A 53 9.450 7.172 -0.488 1.00 0.00 C ATOM 836 CD GLN A 53 8.113 7.784 -0.907 1.00 0.00 C ATOM 837 OE1 GLN A 53 7.102 7.109 -0.929 1.00 0.00 O ATOM 838 NE2 GLN A 53 8.063 9.044 -1.245 1.00 0.00 N ATOM 0 H GLN A 53 10.006 4.418 0.756 1.00 0.00 H new ATOM 0 HA GLN A 53 11.597 6.909 1.072 1.00 0.00 H new ATOM 0 HB2 GLN A 53 8.620 6.260 1.287 1.00 0.00 H new ATOM 0 HB3 GLN A 53 9.289 7.857 1.556 1.00 0.00 H new ATOM 0 HG2 GLN A 53 10.268 7.842 -0.753 1.00 0.00 H new ATOM 0 HG3 GLN A 53 9.618 6.237 -1.023 1.00 0.00 H new ATOM 0 HE21 GLN A 53 8.911 9.611 -1.227 1.00 0.00 H new ATOM 0 HE22 GLN A 53 7.176 9.462 -1.527 1.00 0.00 H new ATOM 847 N THR A 54 10.819 5.003 3.494 1.00 0.00 N ATOM 848 CA THR A 54 10.869 4.812 4.977 1.00 0.00 C ATOM 849 C THR A 54 12.062 3.907 5.325 1.00 0.00 C ATOM 850 O THR A 54 12.487 3.837 6.460 1.00 0.00 O ATOM 851 CB THR A 54 9.517 4.198 5.422 1.00 0.00 C ATOM 852 OG1 THR A 54 8.793 5.169 6.163 1.00 0.00 O ATOM 853 CG2 THR A 54 9.705 2.945 6.293 1.00 0.00 C ATOM 0 H THR A 54 10.761 4.139 2.956 1.00 0.00 H new ATOM 0 HA THR A 54 11.012 5.756 5.503 1.00 0.00 H new ATOM 0 HB THR A 54 8.974 3.901 4.525 1.00 0.00 H new ATOM 0 HG1 THR A 54 7.935 4.790 6.448 1.00 0.00 H new ATOM 0 HG21 THR A 54 8.730 2.551 6.580 1.00 0.00 H new ATOM 0 HG22 THR A 54 10.250 2.188 5.729 1.00 0.00 H new ATOM 0 HG23 THR A 54 10.269 3.206 7.189 1.00 0.00 H new