USER MOD reduce.3.24.130724 H: found=0, std=0, add=470, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 466 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 53 GLN : amide:sc= -0.205 K(o=-0.25,f=-1.1!) USER MOD Set 1.2: A 57 ASN : amide:sc= -0.0413 X(o=-0.25,f=-0.23) USER MOD Set 2.1: A 39 HIS :FLIP no HD1:sc= -0.496 F(o=-2.2!,f=-0.5) USER MOD Set 2.2: A 40 THR OG1 : rot 180:sc= 0 USER MOD Set 3.1: A 15 THR OG1 : rot -76:sc= 0.0224 USER MOD Set 3.2: A 18 GLN : amide:sc= 0.343 K(o=0.37,f=-1.1) USER MOD Single : A 1 GLY N :NH3+ -117:sc= 0.106 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 37:sc= 0.516 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=-0.2) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ -157:sc= -0.263 (180deg=-0.461) USER MOD Single : A 24 GLN : amide:sc= -1.07 K(o=-1.1,f=-3.9!) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 THR OG1 : rot -97:sc= 1.2 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 MET CE :methyl -125:sc= -3.63! (180deg=-5.85!) USER MOD Single : A 36 GLN : amide:sc= -0.722! C(o=-0.72!,f=-0.73!) USER MOD Single : A 37 CYS SG : rot -72:sc= -0.763 USER MOD Single : A 43 GLN : amide:sc= -0.0695 X(o=-0.069,f=-0.26) USER MOD Single : A 44 HIS : no HD1:sc= -7.87! C(o=-7.9!,f=-16!) USER MOD Single : A 45 ASN : amide:sc= 0.376 X(o=0.38,f=0) USER MOD Single : A 47 ASN : amide:sc= 0 X(o=0,f=0.026) USER MOD Single : A 59 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 SER OG : rot 180:sc= 0 USER MOD Single : A 65 SER OG : rot -139:sc= -0.493 USER MOD Single : A 66 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 7.784 5.935 -18.891 1.00 0.00 N ATOM 2 CA GLY A 1 8.155 6.644 -17.679 1.00 0.00 C ATOM 3 C GLY A 1 6.921 7.216 -16.978 1.00 0.00 C ATOM 4 O GLY A 1 5.827 7.212 -17.539 1.00 0.00 O ATOM 0 H1 GLY A 1 8.041 4.931 -18.799 1.00 0.00 H new ATOM 0 H2 GLY A 1 6.758 6.017 -19.041 1.00 0.00 H new ATOM 0 H3 GLY A 1 8.287 6.348 -19.702 1.00 0.00 H new ATOM 0 HA2 GLY A 1 8.680 5.968 -17.004 1.00 0.00 H new ATOM 0 HA3 GLY A 1 8.846 7.451 -17.923 1.00 0.00 H new ATOM 8 N SER A 2 7.139 7.694 -15.762 1.00 0.00 N ATOM 9 CA SER A 2 6.058 8.268 -14.979 1.00 0.00 C ATOM 10 C SER A 2 6.618 9.278 -13.975 1.00 0.00 C ATOM 11 O SER A 2 7.454 8.932 -13.141 1.00 0.00 O ATOM 12 CB SER A 2 5.267 7.179 -14.251 1.00 0.00 C ATOM 13 OG SER A 2 4.170 7.717 -13.517 1.00 0.00 O ATOM 0 H SER A 2 8.048 7.696 -15.300 1.00 0.00 H new ATOM 0 HA SER A 2 5.378 8.780 -15.659 1.00 0.00 H new ATOM 0 HB2 SER A 2 4.897 6.453 -14.976 1.00 0.00 H new ATOM 0 HB3 SER A 2 5.929 6.642 -13.572 1.00 0.00 H new ATOM 0 HG SER A 2 3.689 6.991 -13.068 1.00 0.00 H new ATOM 19 N SER A 3 6.136 10.506 -14.088 1.00 0.00 N ATOM 20 CA SER A 3 6.578 11.569 -13.201 1.00 0.00 C ATOM 21 C SER A 3 5.732 12.824 -13.426 1.00 0.00 C ATOM 22 O SER A 3 5.116 12.981 -14.479 1.00 0.00 O ATOM 23 CB SER A 3 8.060 11.882 -13.413 1.00 0.00 C ATOM 24 OG SER A 3 8.839 11.587 -12.257 1.00 0.00 O ATOM 0 H SER A 3 5.443 10.789 -14.781 1.00 0.00 H new ATOM 0 HA SER A 3 6.449 11.232 -12.172 1.00 0.00 H new ATOM 0 HB2 SER A 3 8.435 11.306 -14.259 1.00 0.00 H new ATOM 0 HB3 SER A 3 8.175 12.935 -13.668 1.00 0.00 H new ATOM 0 HG SER A 3 9.779 11.799 -12.433 1.00 0.00 H new ATOM 30 N GLY A 4 5.731 13.686 -12.420 1.00 0.00 N ATOM 31 CA GLY A 4 4.972 14.923 -12.495 1.00 0.00 C ATOM 32 C GLY A 4 5.521 15.963 -11.517 1.00 0.00 C ATOM 33 O GLY A 4 5.796 15.649 -10.360 1.00 0.00 O ATOM 0 H GLY A 4 6.244 13.552 -11.548 1.00 0.00 H new ATOM 0 HA2 GLY A 4 5.011 15.317 -13.511 1.00 0.00 H new ATOM 0 HA3 GLY A 4 3.924 14.725 -12.270 1.00 0.00 H new ATOM 37 N SER A 5 5.664 17.182 -12.018 1.00 0.00 N ATOM 38 CA SER A 5 6.175 18.271 -11.203 1.00 0.00 C ATOM 39 C SER A 5 5.640 19.607 -11.720 1.00 0.00 C ATOM 40 O SER A 5 6.007 20.048 -12.808 1.00 0.00 O ATOM 41 CB SER A 5 7.705 18.280 -11.193 1.00 0.00 C ATOM 42 OG SER A 5 8.247 18.386 -12.507 1.00 0.00 O ATOM 0 H SER A 5 5.435 17.439 -12.978 1.00 0.00 H new ATOM 0 HA SER A 5 5.833 18.122 -10.179 1.00 0.00 H new ATOM 0 HB2 SER A 5 8.059 19.114 -10.587 1.00 0.00 H new ATOM 0 HB3 SER A 5 8.070 17.367 -10.723 1.00 0.00 H new ATOM 0 HG SER A 5 7.680 18.975 -13.048 1.00 0.00 H new ATOM 48 N SER A 6 4.780 20.215 -10.915 1.00 0.00 N ATOM 49 CA SER A 6 4.190 21.493 -11.278 1.00 0.00 C ATOM 50 C SER A 6 3.905 22.313 -10.019 1.00 0.00 C ATOM 51 O SER A 6 3.777 21.759 -8.928 1.00 0.00 O ATOM 52 CB SER A 6 2.906 21.297 -12.087 1.00 0.00 C ATOM 53 OG SER A 6 2.663 22.385 -12.974 1.00 0.00 O ATOM 0 H SER A 6 4.478 19.846 -10.013 1.00 0.00 H new ATOM 0 HA SER A 6 4.901 22.034 -11.903 1.00 0.00 H new ATOM 0 HB2 SER A 6 2.975 20.372 -12.659 1.00 0.00 H new ATOM 0 HB3 SER A 6 2.062 21.189 -11.406 1.00 0.00 H new ATOM 0 HG SER A 6 1.836 22.221 -13.473 1.00 0.00 H new ATOM 59 N GLY A 7 3.813 23.621 -10.212 1.00 0.00 N ATOM 60 CA GLY A 7 3.544 24.524 -9.105 1.00 0.00 C ATOM 61 C GLY A 7 2.549 23.905 -8.121 1.00 0.00 C ATOM 62 O GLY A 7 1.381 23.710 -8.454 1.00 0.00 O ATOM 0 H GLY A 7 3.920 24.077 -11.118 1.00 0.00 H new ATOM 0 HA2 GLY A 7 4.474 24.758 -8.588 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.146 25.464 -9.487 1.00 0.00 H new ATOM 66 N ALA A 8 3.049 23.612 -6.929 1.00 0.00 N ATOM 67 CA ALA A 8 2.218 23.019 -5.895 1.00 0.00 C ATOM 68 C ALA A 8 2.916 23.164 -4.541 1.00 0.00 C ATOM 69 O ALA A 8 3.722 22.317 -4.161 1.00 0.00 O ATOM 70 CB ALA A 8 1.928 21.559 -6.248 1.00 0.00 C ATOM 0 H ALA A 8 4.018 23.774 -6.657 1.00 0.00 H new ATOM 0 HA ALA A 8 1.260 23.535 -5.829 1.00 0.00 H new ATOM 0 HB1 ALA A 8 1.305 21.114 -5.472 1.00 0.00 H new ATOM 0 HB2 ALA A 8 1.406 21.513 -7.204 1.00 0.00 H new ATOM 0 HB3 ALA A 8 2.866 21.009 -6.320 1.00 0.00 H new ATOM 76 N PRO A 9 2.572 24.273 -3.833 1.00 0.00 N ATOM 77 CA PRO A 9 3.157 24.540 -2.530 1.00 0.00 C ATOM 78 C PRO A 9 2.553 23.627 -1.461 1.00 0.00 C ATOM 79 O PRO A 9 1.910 24.101 -0.525 1.00 0.00 O ATOM 80 CB PRO A 9 2.889 26.013 -2.273 1.00 0.00 C ATOM 81 CG PRO A 9 1.767 26.405 -3.221 1.00 0.00 C ATOM 82 CD PRO A 9 1.621 25.298 -4.252 1.00 0.00 C ATOM 0 HA PRO A 9 4.227 24.332 -2.498 1.00 0.00 H new ATOM 0 HB2 PRO A 9 2.601 26.182 -1.236 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.782 26.610 -2.457 1.00 0.00 H new ATOM 0 HG2 PRO A 9 0.835 26.542 -2.673 1.00 0.00 H new ATOM 0 HG3 PRO A 9 1.993 27.353 -3.708 1.00 0.00 H new ATOM 0 HD2 PRO A 9 0.603 24.909 -4.273 1.00 0.00 H new ATOM 0 HD3 PRO A 9 1.845 25.660 -5.256 1.00 0.00 H new ATOM 90 N GLU A 10 2.780 22.333 -1.635 1.00 0.00 N ATOM 91 CA GLU A 10 2.266 21.350 -0.697 1.00 0.00 C ATOM 92 C GLU A 10 2.820 19.962 -1.027 1.00 0.00 C ATOM 93 O GLU A 10 2.947 19.602 -2.196 1.00 0.00 O ATOM 94 CB GLU A 10 0.736 21.342 -0.694 1.00 0.00 C ATOM 95 CG GLU A 10 0.189 21.685 0.694 1.00 0.00 C ATOM 96 CD GLU A 10 -1.029 22.605 0.591 1.00 0.00 C ATOM 97 OE1 GLU A 10 -1.909 22.291 -0.239 1.00 0.00 O ATOM 98 OE2 GLU A 10 -1.052 23.602 1.344 1.00 0.00 O ATOM 0 H GLU A 10 3.313 21.943 -2.412 1.00 0.00 H new ATOM 0 HA GLU A 10 2.597 21.624 0.305 1.00 0.00 H new ATOM 0 HB2 GLU A 10 0.363 22.061 -1.424 1.00 0.00 H new ATOM 0 HB3 GLU A 10 0.373 20.361 -1.000 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -0.086 20.769 1.217 1.00 0.00 H new ATOM 0 HG3 GLU A 10 0.966 22.169 1.286 1.00 0.00 H new ATOM 105 N GLU A 11 3.135 19.221 0.025 1.00 0.00 N ATOM 106 CA GLU A 11 3.672 17.880 -0.137 1.00 0.00 C ATOM 107 C GLU A 11 3.398 17.043 1.114 1.00 0.00 C ATOM 108 O GLU A 11 3.500 17.542 2.234 1.00 0.00 O ATOM 109 CB GLU A 11 5.169 17.924 -0.451 1.00 0.00 C ATOM 110 CG GLU A 11 5.441 17.487 -1.891 1.00 0.00 C ATOM 111 CD GLU A 11 6.937 17.532 -2.205 1.00 0.00 C ATOM 112 OE1 GLU A 11 7.439 18.657 -2.418 1.00 0.00 O ATOM 113 OE2 GLU A 11 7.546 16.441 -2.225 1.00 0.00 O ATOM 0 H GLU A 11 3.029 19.524 0.993 1.00 0.00 H new ATOM 0 HA GLU A 11 3.170 17.408 -0.982 1.00 0.00 H new ATOM 0 HB2 GLU A 11 5.547 18.935 -0.297 1.00 0.00 H new ATOM 0 HB3 GLU A 11 5.708 17.274 0.238 1.00 0.00 H new ATOM 0 HG2 GLU A 11 5.064 16.476 -2.045 1.00 0.00 H new ATOM 0 HG3 GLU A 11 4.902 18.137 -2.580 1.00 0.00 H new ATOM 120 N ARG A 12 3.056 15.785 0.881 1.00 0.00 N ATOM 121 CA ARG A 12 2.767 14.873 1.976 1.00 0.00 C ATOM 122 C ARG A 12 4.043 14.155 2.419 1.00 0.00 C ATOM 123 O ARG A 12 4.919 13.877 1.602 1.00 0.00 O ATOM 124 CB ARG A 12 1.721 13.835 1.566 1.00 0.00 C ATOM 125 CG ARG A 12 0.639 13.694 2.638 1.00 0.00 C ATOM 126 CD ARG A 12 -0.539 12.864 2.122 1.00 0.00 C ATOM 127 NE ARG A 12 -1.809 13.397 2.665 1.00 0.00 N ATOM 128 CZ ARG A 12 -2.272 14.630 2.420 1.00 0.00 C ATOM 129 NH1 ARG A 12 -1.573 15.466 1.640 1.00 0.00 N ATOM 130 NH2 ARG A 12 -3.435 15.028 2.955 1.00 0.00 N ATOM 0 H ARG A 12 2.972 15.375 -0.049 1.00 0.00 H new ATOM 0 HA ARG A 12 2.372 15.462 2.804 1.00 0.00 H new ATOM 0 HB2 ARG A 12 1.265 14.127 0.620 1.00 0.00 H new ATOM 0 HB3 ARG A 12 2.204 12.872 1.403 1.00 0.00 H new ATOM 0 HG2 ARG A 12 1.060 13.222 3.525 1.00 0.00 H new ATOM 0 HG3 ARG A 12 0.289 14.681 2.939 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -0.561 12.887 1.032 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -0.417 11.822 2.416 1.00 0.00 H new ATOM 0 HE ARG A 12 -2.366 12.787 3.263 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -0.688 15.164 1.233 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -1.926 16.405 1.454 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -3.967 14.392 3.549 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -3.787 15.967 2.768 1.00 0.00 H new ATOM 144 N ASP A 13 4.106 13.874 3.713 1.00 0.00 N ATOM 145 CA ASP A 13 5.260 13.193 4.275 1.00 0.00 C ATOM 146 C ASP A 13 4.785 12.022 5.137 1.00 0.00 C ATOM 147 O ASP A 13 3.729 12.095 5.763 1.00 0.00 O ATOM 148 CB ASP A 13 6.077 14.134 5.163 1.00 0.00 C ATOM 149 CG ASP A 13 6.441 15.474 4.521 1.00 0.00 C ATOM 150 OD1 ASP A 13 6.772 15.455 3.316 1.00 0.00 O ATOM 151 OD2 ASP A 13 6.381 16.487 5.250 1.00 0.00 O ATOM 0 H ASP A 13 3.377 14.106 4.388 1.00 0.00 H new ATOM 0 HA ASP A 13 5.882 12.846 3.450 1.00 0.00 H new ATOM 0 HB2 ASP A 13 5.515 14.327 6.077 1.00 0.00 H new ATOM 0 HB3 ASP A 13 6.996 13.627 5.455 1.00 0.00 H new ATOM 156 N LEU A 14 5.589 10.968 5.143 1.00 0.00 N ATOM 157 CA LEU A 14 5.265 9.783 5.919 1.00 0.00 C ATOM 158 C LEU A 14 6.274 9.633 7.058 1.00 0.00 C ATOM 159 O LEU A 14 7.271 10.352 7.108 1.00 0.00 O ATOM 160 CB LEU A 14 5.176 8.556 5.010 1.00 0.00 C ATOM 161 CG LEU A 14 4.109 8.608 3.914 1.00 0.00 C ATOM 162 CD1 LEU A 14 4.384 7.564 2.831 1.00 0.00 C ATOM 163 CD2 LEU A 14 2.706 8.462 4.508 1.00 0.00 C ATOM 0 H LEU A 14 6.464 10.910 4.622 1.00 0.00 H new ATOM 0 HA LEU A 14 4.281 9.884 6.377 1.00 0.00 H new ATOM 0 HB2 LEU A 14 6.147 8.408 4.537 1.00 0.00 H new ATOM 0 HB3 LEU A 14 4.987 7.681 5.632 1.00 0.00 H new ATOM 0 HG LEU A 14 4.157 9.587 3.437 1.00 0.00 H new ATOM 0 HD11 LEU A 14 3.611 7.622 2.065 1.00 0.00 H new ATOM 0 HD12 LEU A 14 5.358 7.756 2.380 1.00 0.00 H new ATOM 0 HD13 LEU A 14 4.380 6.569 3.276 1.00 0.00 H new ATOM 0 HD21 LEU A 14 1.966 8.502 3.708 1.00 0.00 H new ATOM 0 HD22 LEU A 14 2.628 7.506 5.027 1.00 0.00 H new ATOM 0 HD23 LEU A 14 2.523 9.273 5.213 1.00 0.00 H new ATOM 175 N THR A 15 5.981 8.694 7.946 1.00 0.00 N ATOM 176 CA THR A 15 6.851 8.440 9.082 1.00 0.00 C ATOM 177 C THR A 15 7.458 7.039 8.986 1.00 0.00 C ATOM 178 O THR A 15 6.865 6.141 8.390 1.00 0.00 O ATOM 179 CB THR A 15 6.038 8.664 10.359 1.00 0.00 C ATOM 180 OG1 THR A 15 5.096 7.594 10.363 1.00 0.00 O ATOM 181 CG2 THR A 15 5.171 9.922 10.288 1.00 0.00 C ATOM 0 H THR A 15 5.153 8.100 7.902 1.00 0.00 H new ATOM 0 HA THR A 15 7.698 9.127 9.094 1.00 0.00 H new ATOM 0 HB THR A 15 6.714 8.736 11.211 1.00 0.00 H new ATOM 0 HG1 THR A 15 4.389 7.778 9.710 1.00 0.00 H new ATOM 0 HG21 THR A 15 4.615 10.034 11.219 1.00 0.00 H new ATOM 0 HG22 THR A 15 5.807 10.794 10.138 1.00 0.00 H new ATOM 0 HG23 THR A 15 4.472 9.836 9.456 1.00 0.00 H new ATOM 189 N GLN A 16 8.633 6.896 9.581 1.00 0.00 N ATOM 190 CA GLN A 16 9.327 5.620 9.570 1.00 0.00 C ATOM 191 C GLN A 16 8.331 4.472 9.745 1.00 0.00 C ATOM 192 O GLN A 16 8.262 3.573 8.908 1.00 0.00 O ATOM 193 CB GLN A 16 10.410 5.575 10.650 1.00 0.00 C ATOM 194 CG GLN A 16 11.596 6.466 10.275 1.00 0.00 C ATOM 195 CD GLN A 16 11.635 7.723 11.145 1.00 0.00 C ATOM 196 OE1 GLN A 16 11.122 8.771 10.791 1.00 0.00 O ATOM 197 NE2 GLN A 16 12.272 7.561 12.302 1.00 0.00 N ATOM 0 H GLN A 16 9.122 7.643 10.074 1.00 0.00 H new ATOM 0 HA GLN A 16 9.818 5.505 8.604 1.00 0.00 H new ATOM 0 HB2 GLN A 16 9.992 5.901 11.603 1.00 0.00 H new ATOM 0 HB3 GLN A 16 10.750 4.549 10.786 1.00 0.00 H new ATOM 0 HG2 GLN A 16 12.525 5.909 10.393 1.00 0.00 H new ATOM 0 HG3 GLN A 16 11.525 6.749 9.225 1.00 0.00 H new ATOM 0 HE21 GLN A 16 12.679 6.656 12.538 1.00 0.00 H new ATOM 0 HE22 GLN A 16 12.353 8.342 12.953 1.00 0.00 H new ATOM 206 N GLU A 17 7.584 4.540 10.837 1.00 0.00 N ATOM 207 CA GLU A 17 6.595 3.518 11.132 1.00 0.00 C ATOM 208 C GLU A 17 5.788 3.182 9.876 1.00 0.00 C ATOM 209 O GLU A 17 5.786 2.038 9.423 1.00 0.00 O ATOM 210 CB GLU A 17 5.675 3.958 12.273 1.00 0.00 C ATOM 211 CG GLU A 17 5.569 2.869 13.342 1.00 0.00 C ATOM 212 CD GLU A 17 6.114 3.364 14.684 1.00 0.00 C ATOM 213 OE1 GLU A 17 5.867 4.549 14.994 1.00 0.00 O ATOM 214 OE2 GLU A 17 6.765 2.545 15.369 1.00 0.00 O ATOM 0 H GLU A 17 7.644 5.287 11.528 1.00 0.00 H new ATOM 0 HA GLU A 17 7.117 2.618 11.457 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.057 4.876 12.720 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.684 4.184 11.879 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.528 2.567 13.457 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.123 1.986 13.023 1.00 0.00 H new ATOM 221 N GLN A 18 5.123 4.199 9.349 1.00 0.00 N ATOM 222 CA GLN A 18 4.314 4.025 8.154 1.00 0.00 C ATOM 223 C GLN A 18 5.115 3.297 7.073 1.00 0.00 C ATOM 224 O GLN A 18 4.719 2.224 6.619 1.00 0.00 O ATOM 225 CB GLN A 18 3.798 5.371 7.641 1.00 0.00 C ATOM 226 CG GLN A 18 2.631 5.872 8.494 1.00 0.00 C ATOM 227 CD GLN A 18 2.120 7.222 7.986 1.00 0.00 C ATOM 228 OE1 GLN A 18 2.748 8.255 8.152 1.00 0.00 O ATOM 229 NE2 GLN A 18 0.948 7.156 7.360 1.00 0.00 N ATOM 0 H GLN A 18 5.127 5.146 9.727 1.00 0.00 H new ATOM 0 HA GLN A 18 3.448 3.415 8.410 1.00 0.00 H new ATOM 0 HB2 GLN A 18 4.605 6.104 7.656 1.00 0.00 H new ATOM 0 HB3 GLN A 18 3.478 5.271 6.604 1.00 0.00 H new ATOM 0 HG2 GLN A 18 1.822 5.142 8.474 1.00 0.00 H new ATOM 0 HG3 GLN A 18 2.949 5.967 9.532 1.00 0.00 H new ATOM 0 HE21 GLN A 18 0.475 6.258 7.256 1.00 0.00 H new ATOM 0 HE22 GLN A 18 0.522 8.003 6.984 1.00 0.00 H new ATOM 238 N THR A 19 6.226 3.909 6.691 1.00 0.00 N ATOM 239 CA THR A 19 7.085 3.332 5.671 1.00 0.00 C ATOM 240 C THR A 19 7.171 1.814 5.842 1.00 0.00 C ATOM 241 O THR A 19 6.814 1.062 4.937 1.00 0.00 O ATOM 242 CB THR A 19 8.445 4.030 5.748 1.00 0.00 C ATOM 243 OG1 THR A 19 8.212 5.309 5.164 1.00 0.00 O ATOM 244 CG2 THR A 19 9.487 3.386 4.832 1.00 0.00 C ATOM 0 H THR A 19 6.551 4.799 7.069 1.00 0.00 H new ATOM 0 HA THR A 19 6.677 3.493 4.673 1.00 0.00 H new ATOM 0 HB THR A 19 8.805 4.010 6.777 1.00 0.00 H new ATOM 0 HG1 THR A 19 9.042 5.830 5.174 1.00 0.00 H new ATOM 0 HG21 THR A 19 10.433 3.920 4.925 1.00 0.00 H new ATOM 0 HG22 THR A 19 9.629 2.344 5.118 1.00 0.00 H new ATOM 0 HG23 THR A 19 9.143 3.435 3.799 1.00 0.00 H new ATOM 252 N GLU A 20 7.648 1.408 7.010 1.00 0.00 N ATOM 253 CA GLU A 20 7.785 -0.006 7.312 1.00 0.00 C ATOM 254 C GLU A 20 6.524 -0.764 6.892 1.00 0.00 C ATOM 255 O GLU A 20 6.585 -1.661 6.053 1.00 0.00 O ATOM 256 CB GLU A 20 8.087 -0.224 8.796 1.00 0.00 C ATOM 257 CG GLU A 20 9.376 -1.027 8.981 1.00 0.00 C ATOM 258 CD GLU A 20 9.608 -1.358 10.457 1.00 0.00 C ATOM 259 OE1 GLU A 20 9.782 -0.395 11.234 1.00 0.00 O ATOM 260 OE2 GLU A 20 9.607 -2.567 10.774 1.00 0.00 O ATOM 0 H GLU A 20 7.944 2.034 7.758 1.00 0.00 H new ATOM 0 HA GLU A 20 8.628 -0.398 6.742 1.00 0.00 H new ATOM 0 HB2 GLU A 20 8.179 0.739 9.297 1.00 0.00 H new ATOM 0 HB3 GLU A 20 7.256 -0.750 9.266 1.00 0.00 H new ATOM 0 HG2 GLU A 20 9.321 -1.949 8.402 1.00 0.00 H new ATOM 0 HG3 GLU A 20 10.222 -0.458 8.595 1.00 0.00 H new ATOM 267 N LYS A 21 5.410 -0.374 7.495 1.00 0.00 N ATOM 268 CA LYS A 21 4.136 -1.004 7.194 1.00 0.00 C ATOM 269 C LYS A 21 4.042 -1.261 5.689 1.00 0.00 C ATOM 270 O LYS A 21 3.715 -2.368 5.264 1.00 0.00 O ATOM 271 CB LYS A 21 2.981 -0.169 7.749 1.00 0.00 C ATOM 272 CG LYS A 21 2.400 -0.808 9.012 1.00 0.00 C ATOM 273 CD LYS A 21 1.055 -0.176 9.377 1.00 0.00 C ATOM 274 CE LYS A 21 0.227 -1.117 10.255 1.00 0.00 C ATOM 275 NZ LYS A 21 -0.519 -2.083 9.419 1.00 0.00 N ATOM 0 H LYS A 21 5.364 0.371 8.191 1.00 0.00 H new ATOM 0 HA LYS A 21 4.064 -1.973 7.688 1.00 0.00 H new ATOM 0 HB2 LYS A 21 3.331 0.838 7.975 1.00 0.00 H new ATOM 0 HB3 LYS A 21 2.201 -0.073 6.994 1.00 0.00 H new ATOM 0 HG2 LYS A 21 2.272 -1.879 8.856 1.00 0.00 H new ATOM 0 HG3 LYS A 21 3.099 -0.687 9.840 1.00 0.00 H new ATOM 0 HD2 LYS A 21 1.222 0.764 9.902 1.00 0.00 H new ATOM 0 HD3 LYS A 21 0.502 0.060 8.468 1.00 0.00 H new ATOM 0 HE2 LYS A 21 0.882 -1.652 10.943 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -0.469 -0.539 10.862 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -1.341 -2.438 9.948 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -0.844 -1.612 8.551 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 0.103 -2.879 9.169 1.00 0.00 H new ATOM 289 N LEU A 22 4.334 -0.220 4.924 1.00 0.00 N ATOM 290 CA LEU A 22 4.287 -0.319 3.475 1.00 0.00 C ATOM 291 C LEU A 22 5.084 -1.545 3.025 1.00 0.00 C ATOM 292 O LEU A 22 4.536 -2.450 2.399 1.00 0.00 O ATOM 293 CB LEU A 22 4.755 0.989 2.833 1.00 0.00 C ATOM 294 CG LEU A 22 3.695 1.771 2.054 1.00 0.00 C ATOM 295 CD1 LEU A 22 4.314 2.978 1.347 1.00 0.00 C ATOM 296 CD2 LEU A 22 2.945 0.858 1.081 1.00 0.00 C ATOM 0 H LEU A 22 4.604 0.697 5.280 1.00 0.00 H new ATOM 0 HA LEU A 22 3.261 -0.464 3.136 1.00 0.00 H new ATOM 0 HB2 LEU A 22 5.151 1.634 3.617 1.00 0.00 H new ATOM 0 HB3 LEU A 22 5.581 0.764 2.158 1.00 0.00 H new ATOM 0 HG LEU A 22 2.963 2.155 2.764 1.00 0.00 H new ATOM 0 HD11 LEU A 22 3.539 3.516 0.801 1.00 0.00 H new ATOM 0 HD12 LEU A 22 4.764 3.641 2.086 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.080 2.638 0.650 1.00 0.00 H new ATOM 0 HD21 LEU A 22 2.198 1.438 0.540 1.00 0.00 H new ATOM 0 HD22 LEU A 22 3.650 0.424 0.372 1.00 0.00 H new ATOM 0 HD23 LEU A 22 2.452 0.060 1.637 1.00 0.00 H new ATOM 308 N LEU A 23 6.365 -1.534 3.363 1.00 0.00 N ATOM 309 CA LEU A 23 7.243 -2.634 3.002 1.00 0.00 C ATOM 310 C LEU A 23 6.498 -3.958 3.188 1.00 0.00 C ATOM 311 O LEU A 23 6.453 -4.782 2.276 1.00 0.00 O ATOM 312 CB LEU A 23 8.555 -2.552 3.784 1.00 0.00 C ATOM 313 CG LEU A 23 9.118 -1.146 4.004 1.00 0.00 C ATOM 314 CD1 LEU A 23 10.551 -1.206 4.535 1.00 0.00 C ATOM 315 CD2 LEU A 23 9.014 -0.308 2.727 1.00 0.00 C ATOM 0 H LEU A 23 6.816 -0.781 3.883 1.00 0.00 H new ATOM 0 HA LEU A 23 7.521 -2.569 1.950 1.00 0.00 H new ATOM 0 HB2 LEU A 23 8.404 -3.018 4.758 1.00 0.00 H new ATOM 0 HB3 LEU A 23 9.305 -3.144 3.260 1.00 0.00 H new ATOM 0 HG LEU A 23 8.514 -0.651 4.764 1.00 0.00 H new ATOM 0 HD11 LEU A 23 10.927 -0.194 4.683 1.00 0.00 H new ATOM 0 HD12 LEU A 23 10.565 -1.740 5.485 1.00 0.00 H new ATOM 0 HD13 LEU A 23 11.184 -1.727 3.816 1.00 0.00 H new ATOM 0 HD21 LEU A 23 9.421 0.686 2.910 1.00 0.00 H new ATOM 0 HD22 LEU A 23 9.579 -0.790 1.929 1.00 0.00 H new ATOM 0 HD23 LEU A 23 7.968 -0.223 2.432 1.00 0.00 H new ATOM 327 N GLN A 24 5.933 -4.120 4.375 1.00 0.00 N ATOM 328 CA GLN A 24 5.193 -5.330 4.692 1.00 0.00 C ATOM 329 C GLN A 24 4.150 -5.613 3.609 1.00 0.00 C ATOM 330 O GLN A 24 4.268 -6.589 2.869 1.00 0.00 O ATOM 331 CB GLN A 24 4.538 -5.226 6.071 1.00 0.00 C ATOM 332 CG GLN A 24 5.252 -6.121 7.086 1.00 0.00 C ATOM 333 CD GLN A 24 5.088 -7.598 6.725 1.00 0.00 C ATOM 334 OE1 GLN A 24 5.616 -8.085 5.739 1.00 0.00 O ATOM 335 NE2 GLN A 24 4.329 -8.282 7.577 1.00 0.00 N ATOM 0 H GLN A 24 5.972 -3.434 5.129 1.00 0.00 H new ATOM 0 HA GLN A 24 5.894 -6.165 4.721 1.00 0.00 H new ATOM 0 HB2 GLN A 24 4.563 -4.191 6.412 1.00 0.00 H new ATOM 0 HB3 GLN A 24 3.489 -5.514 6.002 1.00 0.00 H new ATOM 0 HG2 GLN A 24 6.311 -5.866 7.119 1.00 0.00 H new ATOM 0 HG3 GLN A 24 4.850 -5.940 8.083 1.00 0.00 H new ATOM 0 HE21 GLN A 24 3.917 -7.812 8.383 1.00 0.00 H new ATOM 0 HE22 GLN A 24 4.159 -9.276 7.424 1.00 0.00 H new ATOM 344 N PHE A 25 3.153 -4.743 3.551 1.00 0.00 N ATOM 345 CA PHE A 25 2.090 -4.887 2.570 1.00 0.00 C ATOM 346 C PHE A 25 2.663 -5.107 1.169 1.00 0.00 C ATOM 347 O PHE A 25 2.189 -5.968 0.429 1.00 0.00 O ATOM 348 CB PHE A 25 1.290 -3.582 2.583 1.00 0.00 C ATOM 349 CG PHE A 25 0.029 -3.618 1.718 1.00 0.00 C ATOM 350 CD1 PHE A 25 -1.060 -4.320 2.132 1.00 0.00 C ATOM 351 CD2 PHE A 25 -0.004 -2.948 0.535 1.00 0.00 C ATOM 352 CE1 PHE A 25 -2.231 -4.353 1.329 1.00 0.00 C ATOM 353 CE2 PHE A 25 -1.175 -2.981 -0.268 1.00 0.00 C ATOM 354 CZ PHE A 25 -2.264 -3.683 0.147 1.00 0.00 C ATOM 0 H PHE A 25 3.058 -3.936 4.167 1.00 0.00 H new ATOM 0 HA PHE A 25 1.469 -5.748 2.818 1.00 0.00 H new ATOM 0 HB2 PHE A 25 1.007 -3.351 3.610 1.00 0.00 H new ATOM 0 HB3 PHE A 25 1.932 -2.771 2.239 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -1.034 -4.852 3.071 1.00 0.00 H new ATOM 0 HD2 PHE A 25 0.861 -2.391 0.206 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -3.095 -4.911 1.658 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -1.201 -2.449 -1.208 1.00 0.00 H new ATOM 0 HZ PHE A 25 -3.155 -3.708 -0.463 1.00 0.00 H new ATOM 364 N GLN A 26 3.673 -4.313 0.846 1.00 0.00 N ATOM 365 CA GLN A 26 4.316 -4.411 -0.454 1.00 0.00 C ATOM 366 C GLN A 26 4.794 -5.842 -0.704 1.00 0.00 C ATOM 367 O GLN A 26 4.634 -6.371 -1.803 1.00 0.00 O ATOM 368 CB GLN A 26 5.474 -3.418 -0.568 1.00 0.00 C ATOM 369 CG GLN A 26 6.479 -3.868 -1.630 1.00 0.00 C ATOM 370 CD GLN A 26 7.381 -2.709 -2.059 1.00 0.00 C ATOM 371 OE1 GLN A 26 8.405 -2.429 -1.457 1.00 0.00 O ATOM 372 NE2 GLN A 26 6.945 -2.052 -3.130 1.00 0.00 N ATOM 0 H GLN A 26 4.062 -3.599 1.462 1.00 0.00 H new ATOM 0 HA GLN A 26 3.584 -4.155 -1.220 1.00 0.00 H new ATOM 0 HB2 GLN A 26 5.088 -2.431 -0.823 1.00 0.00 H new ATOM 0 HB3 GLN A 26 5.975 -3.325 0.396 1.00 0.00 H new ATOM 0 HG2 GLN A 26 7.089 -4.682 -1.237 1.00 0.00 H new ATOM 0 HG3 GLN A 26 5.946 -4.259 -2.497 1.00 0.00 H new ATOM 0 HE21 GLN A 26 6.079 -2.339 -3.587 1.00 0.00 H new ATOM 0 HE22 GLN A 26 7.476 -1.261 -3.495 1.00 0.00 H new ATOM 381 N ASP A 27 5.371 -6.429 0.335 1.00 0.00 N ATOM 382 CA ASP A 27 5.873 -7.790 0.241 1.00 0.00 C ATOM 383 C ASP A 27 4.693 -8.760 0.159 1.00 0.00 C ATOM 384 O ASP A 27 4.638 -9.602 -0.736 1.00 0.00 O ATOM 385 CB ASP A 27 6.701 -8.157 1.474 1.00 0.00 C ATOM 386 CG ASP A 27 7.878 -9.096 1.206 1.00 0.00 C ATOM 387 OD1 ASP A 27 7.604 -10.254 0.820 1.00 0.00 O ATOM 388 OD2 ASP A 27 9.025 -8.637 1.392 1.00 0.00 O ATOM 0 H ASP A 27 5.502 -5.988 1.245 1.00 0.00 H new ATOM 0 HA ASP A 27 6.499 -7.858 -0.648 1.00 0.00 H new ATOM 0 HB2 ASP A 27 7.082 -7.240 1.923 1.00 0.00 H new ATOM 0 HB3 ASP A 27 6.044 -8.623 2.209 1.00 0.00 H new ATOM 393 N LEU A 28 3.777 -8.610 1.104 1.00 0.00 N ATOM 394 CA LEU A 28 2.601 -9.462 1.150 1.00 0.00 C ATOM 395 C LEU A 28 1.931 -9.473 -0.226 1.00 0.00 C ATOM 396 O LEU A 28 1.936 -10.492 -0.915 1.00 0.00 O ATOM 397 CB LEU A 28 1.670 -9.030 2.284 1.00 0.00 C ATOM 398 CG LEU A 28 2.212 -9.212 3.703 1.00 0.00 C ATOM 399 CD1 LEU A 28 1.895 -7.993 4.572 1.00 0.00 C ATOM 400 CD2 LEU A 28 1.694 -10.510 4.326 1.00 0.00 C ATOM 0 H LEU A 28 3.825 -7.910 1.845 1.00 0.00 H new ATOM 0 HA LEU A 28 2.884 -10.490 1.376 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.422 -7.978 2.143 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.739 -9.591 2.197 1.00 0.00 H new ATOM 0 HG LEU A 28 3.297 -9.293 3.646 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.291 -8.149 5.575 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.352 -7.106 4.135 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.815 -7.855 4.626 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.094 -10.615 5.334 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.605 -10.484 4.369 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.013 -11.357 3.719 1.00 0.00 H new ATOM 412 N THR A 29 1.370 -8.328 -0.585 1.00 0.00 N ATOM 413 CA THR A 29 0.697 -8.193 -1.865 1.00 0.00 C ATOM 414 C THR A 29 1.657 -8.525 -3.009 1.00 0.00 C ATOM 415 O THR A 29 1.510 -9.553 -3.669 1.00 0.00 O ATOM 416 CB THR A 29 0.119 -6.779 -1.949 1.00 0.00 C ATOM 417 OG1 THR A 29 1.251 -5.930 -1.778 1.00 0.00 O ATOM 418 CG2 THR A 29 -0.781 -6.443 -0.758 1.00 0.00 C ATOM 0 H THR A 29 1.368 -7.485 -0.011 1.00 0.00 H new ATOM 0 HA THR A 29 -0.126 -8.902 -1.956 1.00 0.00 H new ATOM 0 HB THR A 29 -0.448 -6.673 -2.874 1.00 0.00 H new ATOM 0 HG1 THR A 29 1.306 -5.643 -0.843 1.00 0.00 H new ATOM 0 HG21 THR A 29 -1.165 -5.429 -0.867 1.00 0.00 H new ATOM 0 HG22 THR A 29 -1.614 -7.145 -0.722 1.00 0.00 H new ATOM 0 HG23 THR A 29 -0.206 -6.516 0.165 1.00 0.00 H new ATOM 426 N GLY A 30 2.619 -7.636 -3.210 1.00 0.00 N ATOM 427 CA GLY A 30 3.603 -7.822 -4.263 1.00 0.00 C ATOM 428 C GLY A 30 3.453 -6.754 -5.348 1.00 0.00 C ATOM 429 O GLY A 30 3.899 -6.945 -6.478 1.00 0.00 O ATOM 0 H GLY A 30 2.738 -6.785 -2.661 1.00 0.00 H new ATOM 0 HA2 GLY A 30 4.607 -7.777 -3.840 1.00 0.00 H new ATOM 0 HA3 GLY A 30 3.487 -8.812 -4.704 1.00 0.00 H new ATOM 433 N ILE A 31 2.823 -5.652 -4.966 1.00 0.00 N ATOM 434 CA ILE A 31 2.609 -4.553 -5.892 1.00 0.00 C ATOM 435 C ILE A 31 3.931 -3.817 -6.118 1.00 0.00 C ATOM 436 O ILE A 31 4.827 -3.870 -5.276 1.00 0.00 O ATOM 437 CB ILE A 31 1.478 -3.649 -5.399 1.00 0.00 C ATOM 438 CG1 ILE A 31 0.118 -4.328 -5.572 1.00 0.00 C ATOM 439 CG2 ILE A 31 1.529 -2.283 -6.086 1.00 0.00 C ATOM 440 CD1 ILE A 31 -0.852 -3.903 -4.468 1.00 0.00 C ATOM 0 H ILE A 31 2.454 -5.497 -4.028 1.00 0.00 H new ATOM 0 HA ILE A 31 2.284 -4.930 -6.862 1.00 0.00 H new ATOM 0 HB ILE A 31 1.618 -3.478 -4.332 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -0.299 -4.072 -6.546 1.00 0.00 H new ATOM 0 HG13 ILE A 31 0.243 -5.411 -5.554 1.00 0.00 H new ATOM 0 HG21 ILE A 31 0.714 -1.660 -5.718 1.00 0.00 H new ATOM 0 HG22 ILE A 31 2.482 -1.801 -5.867 1.00 0.00 H new ATOM 0 HG23 ILE A 31 1.427 -2.414 -7.163 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -1.811 -4.400 -4.615 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -0.443 -4.183 -3.497 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -0.994 -2.823 -4.504 1.00 0.00 H new ATOM 452 N GLU A 32 4.012 -3.148 -7.258 1.00 0.00 N ATOM 453 CA GLU A 32 5.210 -2.401 -7.605 1.00 0.00 C ATOM 454 C GLU A 32 5.000 -0.909 -7.343 1.00 0.00 C ATOM 455 O GLU A 32 5.809 -0.273 -6.669 1.00 0.00 O ATOM 456 CB GLU A 32 5.610 -2.652 -9.060 1.00 0.00 C ATOM 457 CG GLU A 32 6.872 -3.513 -9.142 1.00 0.00 C ATOM 458 CD GLU A 32 7.348 -3.652 -10.589 1.00 0.00 C ATOM 459 OE1 GLU A 32 6.874 -4.599 -11.254 1.00 0.00 O ATOM 460 OE2 GLU A 32 8.174 -2.808 -10.998 1.00 0.00 O ATOM 0 H GLU A 32 3.268 -3.107 -7.954 1.00 0.00 H new ATOM 0 HA GLU A 32 6.027 -2.749 -6.973 1.00 0.00 H new ATOM 0 HB2 GLU A 32 4.793 -3.147 -9.585 1.00 0.00 H new ATOM 0 HB3 GLU A 32 5.782 -1.700 -9.563 1.00 0.00 H new ATOM 0 HG2 GLU A 32 7.661 -3.066 -8.537 1.00 0.00 H new ATOM 0 HG3 GLU A 32 6.671 -4.500 -8.725 1.00 0.00 H new ATOM 467 N SER A 33 3.909 -0.392 -7.889 1.00 0.00 N ATOM 468 CA SER A 33 3.582 1.014 -7.723 1.00 0.00 C ATOM 469 C SER A 33 3.270 1.308 -6.254 1.00 0.00 C ATOM 470 O SER A 33 2.159 1.056 -5.789 1.00 0.00 O ATOM 471 CB SER A 33 2.399 1.413 -8.607 1.00 0.00 C ATOM 472 OG SER A 33 2.775 1.541 -9.976 1.00 0.00 O ATOM 0 H SER A 33 3.240 -0.922 -8.447 1.00 0.00 H new ATOM 0 HA SER A 33 4.445 1.605 -8.030 1.00 0.00 H new ATOM 0 HB2 SER A 33 1.610 0.666 -8.516 1.00 0.00 H new ATOM 0 HB3 SER A 33 1.986 2.358 -8.255 1.00 0.00 H new ATOM 0 HG SER A 33 1.992 1.795 -10.508 1.00 0.00 H new ATOM 478 N MET A 34 4.269 1.838 -5.564 1.00 0.00 N ATOM 479 CA MET A 34 4.115 2.169 -4.158 1.00 0.00 C ATOM 480 C MET A 34 2.780 2.871 -3.903 1.00 0.00 C ATOM 481 O MET A 34 2.110 2.595 -2.909 1.00 0.00 O ATOM 482 CB MET A 34 5.263 3.082 -3.720 1.00 0.00 C ATOM 483 CG MET A 34 5.320 3.197 -2.195 1.00 0.00 C ATOM 484 SD MET A 34 6.869 2.546 -1.592 1.00 0.00 S ATOM 485 CE MET A 34 6.281 1.102 -0.723 1.00 0.00 C ATOM 0 H MET A 34 5.189 2.046 -5.953 1.00 0.00 H new ATOM 0 HA MET A 34 4.134 1.244 -3.582 1.00 0.00 H new ATOM 0 HB2 MET A 34 6.208 2.689 -4.094 1.00 0.00 H new ATOM 0 HB3 MET A 34 5.133 4.071 -4.158 1.00 0.00 H new ATOM 0 HG2 MET A 34 5.213 4.240 -1.896 1.00 0.00 H new ATOM 0 HG3 MET A 34 4.488 2.651 -1.749 1.00 0.00 H new ATOM 0 HE1 MET A 34 6.633 1.130 0.308 1.00 0.00 H new ATOM 0 HE2 MET A 34 5.191 1.089 -0.734 1.00 0.00 H new ATOM 0 HE3 MET A 34 6.660 0.204 -1.211 1.00 0.00 H new ATOM 495 N ASP A 35 2.432 3.763 -4.818 1.00 0.00 N ATOM 496 CA ASP A 35 1.188 4.506 -4.705 1.00 0.00 C ATOM 497 C ASP A 35 0.025 3.524 -4.550 1.00 0.00 C ATOM 498 O ASP A 35 -0.795 3.666 -3.645 1.00 0.00 O ATOM 499 CB ASP A 35 0.933 5.347 -5.957 1.00 0.00 C ATOM 500 CG ASP A 35 1.621 6.714 -5.970 1.00 0.00 C ATOM 501 OD1 ASP A 35 2.604 6.861 -5.212 1.00 0.00 O ATOM 502 OD2 ASP A 35 1.148 7.580 -6.737 1.00 0.00 O ATOM 0 H ASP A 35 2.990 3.988 -5.642 1.00 0.00 H new ATOM 0 HA ASP A 35 1.265 5.163 -3.839 1.00 0.00 H new ATOM 0 HB2 ASP A 35 1.264 4.783 -6.829 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -0.141 5.497 -6.063 1.00 0.00 H new ATOM 507 N GLN A 36 -0.008 2.549 -5.447 1.00 0.00 N ATOM 508 CA GLN A 36 -1.056 1.544 -5.421 1.00 0.00 C ATOM 509 C GLN A 36 -1.165 0.925 -4.025 1.00 0.00 C ATOM 510 O GLN A 36 -2.265 0.669 -3.540 1.00 0.00 O ATOM 511 CB GLN A 36 -0.811 0.467 -6.480 1.00 0.00 C ATOM 512 CG GLN A 36 -1.508 0.822 -7.794 1.00 0.00 C ATOM 513 CD GLN A 36 -3.004 1.061 -7.574 1.00 0.00 C ATOM 514 OE1 GLN A 36 -3.520 2.148 -7.770 1.00 0.00 O ATOM 515 NE2 GLN A 36 -3.667 -0.014 -7.157 1.00 0.00 N ATOM 0 H GLN A 36 0.675 2.434 -6.196 1.00 0.00 H new ATOM 0 HA GLN A 36 -2.003 2.030 -5.657 1.00 0.00 H new ATOM 0 HB2 GLN A 36 0.260 0.357 -6.651 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -1.177 -0.494 -6.118 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -1.052 1.715 -8.222 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -1.367 0.016 -8.514 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -3.172 -0.894 -7.013 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -4.670 0.042 -6.981 1.00 0.00 H new ATOM 524 N CYS A 37 -0.007 0.704 -3.420 1.00 0.00 N ATOM 525 CA CYS A 37 0.042 0.121 -2.090 1.00 0.00 C ATOM 526 C CYS A 37 -0.563 1.122 -1.103 1.00 0.00 C ATOM 527 O CYS A 37 -1.679 0.930 -0.624 1.00 0.00 O ATOM 528 CB CYS A 37 1.467 -0.276 -1.699 1.00 0.00 C ATOM 529 SG CYS A 37 1.793 -2.006 -2.197 1.00 0.00 S ATOM 0 H CYS A 37 0.904 0.918 -3.826 1.00 0.00 H new ATOM 0 HA CYS A 37 -0.540 -0.801 -2.073 1.00 0.00 H new ATOM 0 HB2 CYS A 37 2.184 0.391 -2.179 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.601 -0.167 -0.623 1.00 0.00 H new ATOM 0 HG CYS A 37 1.131 -2.813 -1.422 1.00 0.00 H new ATOM 535 N ARG A 38 0.201 2.169 -0.829 1.00 0.00 N ATOM 536 CA ARG A 38 -0.245 3.201 0.091 1.00 0.00 C ATOM 537 C ARG A 38 -1.738 3.473 -0.100 1.00 0.00 C ATOM 538 O ARG A 38 -2.447 3.772 0.860 1.00 0.00 O ATOM 539 CB ARG A 38 0.534 4.501 -0.118 1.00 0.00 C ATOM 540 CG ARG A 38 0.259 5.494 1.013 1.00 0.00 C ATOM 541 CD ARG A 38 -0.034 6.889 0.458 1.00 0.00 C ATOM 542 NE ARG A 38 0.819 7.892 1.134 1.00 0.00 N ATOM 543 CZ ARG A 38 0.846 9.193 0.815 1.00 0.00 C ATOM 544 NH1 ARG A 38 0.067 9.657 -0.171 1.00 0.00 N ATOM 545 NH2 ARG A 38 1.652 10.030 1.483 1.00 0.00 N ATOM 0 H ARG A 38 1.127 2.325 -1.228 1.00 0.00 H new ATOM 0 HA ARG A 38 -0.064 2.842 1.104 1.00 0.00 H new ATOM 0 HB2 ARG A 38 1.601 4.286 -0.166 1.00 0.00 H new ATOM 0 HB3 ARG A 38 0.256 4.946 -1.073 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -0.588 5.149 1.606 1.00 0.00 H new ATOM 0 HG3 ARG A 38 1.119 5.538 1.681 1.00 0.00 H new ATOM 0 HD2 ARG A 38 0.150 6.908 -0.616 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -1.086 7.135 0.606 1.00 0.00 H new ATOM 0 HE ARG A 38 1.424 7.573 1.890 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -0.547 9.020 -0.679 1.00 0.00 H new ATOM 0 HH12 ARG A 38 0.087 10.647 -0.414 1.00 0.00 H new ATOM 0 HH21 ARG A 38 2.245 9.676 2.234 1.00 0.00 H new ATOM 0 HH22 ARG A 38 1.673 11.020 1.240 1.00 0.00 H new ATOM 559 N HIS A 39 -2.173 3.360 -1.347 1.00 0.00 N ATOM 560 CA HIS A 39 -3.569 3.590 -1.677 1.00 0.00 C ATOM 561 C HIS A 39 -4.450 2.620 -0.887 1.00 0.00 C ATOM 562 O HIS A 39 -5.243 3.039 -0.046 1.00 0.00 O ATOM 563 CB HIS A 39 -3.793 3.499 -3.187 1.00 0.00 C ATOM 564 CG HIS A 39 -5.242 3.359 -3.586 1.00 0.00 C ATOM 565 ND1 HIS A 39 -6.146 2.370 -3.331 1.00 0.00 N flip ATOM 566 CD2 HIS A 39 -5.908 4.312 -4.338 1.00 0.00 C flip ATOM 567 CE1 HIS A 39 -7.301 2.700 -3.895 1.00 0.00 C flip ATOM 568 NE2 HIS A 39 -7.155 3.904 -4.520 1.00 0.00 N flip ATOM 0 H HIS A 39 -1.583 3.112 -2.141 1.00 0.00 H new ATOM 0 HA HIS A 39 -3.852 4.602 -1.387 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -3.381 4.391 -3.659 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -3.236 2.647 -3.576 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -5.483 5.232 -4.712 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -8.207 2.113 -3.864 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -7.879 4.403 -5.037 1.00 0.00 H new ATOM 576 N THR A 40 -4.280 1.340 -1.186 1.00 0.00 N ATOM 577 CA THR A 40 -5.050 0.306 -0.515 1.00 0.00 C ATOM 578 C THR A 40 -4.969 0.482 1.002 1.00 0.00 C ATOM 579 O THR A 40 -5.949 0.254 1.710 1.00 0.00 O ATOM 580 CB THR A 40 -4.538 -1.052 -0.997 1.00 0.00 C ATOM 581 OG1 THR A 40 -5.208 -1.255 -2.239 1.00 0.00 O ATOM 582 CG2 THR A 40 -5.024 -2.207 -0.119 1.00 0.00 C ATOM 0 H THR A 40 -3.620 0.996 -1.884 1.00 0.00 H new ATOM 0 HA THR A 40 -6.109 0.377 -0.763 1.00 0.00 H new ATOM 0 HB THR A 40 -3.448 -1.043 -1.014 1.00 0.00 H new ATOM 0 HG1 THR A 40 -4.932 -2.114 -2.623 1.00 0.00 H new ATOM 0 HG21 THR A 40 -4.632 -3.148 -0.505 1.00 0.00 H new ATOM 0 HG22 THR A 40 -4.673 -2.060 0.903 1.00 0.00 H new ATOM 0 HG23 THR A 40 -6.114 -2.237 -0.128 1.00 0.00 H new ATOM 590 N LEU A 41 -3.793 0.887 1.458 1.00 0.00 N ATOM 591 CA LEU A 41 -3.571 1.096 2.878 1.00 0.00 C ATOM 592 C LEU A 41 -4.354 2.329 3.336 1.00 0.00 C ATOM 593 O LEU A 41 -5.326 2.210 4.080 1.00 0.00 O ATOM 594 CB LEU A 41 -2.074 1.170 3.182 1.00 0.00 C ATOM 595 CG LEU A 41 -1.353 -0.171 3.337 1.00 0.00 C ATOM 596 CD1 LEU A 41 0.130 -0.040 2.987 1.00 0.00 C ATOM 597 CD2 LEU A 41 -1.563 -0.747 4.739 1.00 0.00 C ATOM 0 H LEU A 41 -2.983 1.076 0.868 1.00 0.00 H new ATOM 0 HA LEU A 41 -3.947 0.248 3.451 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -1.589 1.730 2.383 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -1.938 1.741 4.100 1.00 0.00 H new ATOM 0 HG LEU A 41 -1.789 -0.877 2.630 1.00 0.00 H new ATOM 0 HD11 LEU A 41 0.619 -1.007 3.106 1.00 0.00 H new ATOM 0 HD12 LEU A 41 0.232 0.294 1.954 1.00 0.00 H new ATOM 0 HD13 LEU A 41 0.598 0.687 3.651 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -1.040 -1.700 4.823 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -1.170 -0.051 5.481 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -2.628 -0.901 4.913 1.00 0.00 H new ATOM 609 N GLU A 42 -3.900 3.484 2.872 1.00 0.00 N ATOM 610 CA GLU A 42 -4.545 4.737 3.224 1.00 0.00 C ATOM 611 C GLU A 42 -6.065 4.561 3.257 1.00 0.00 C ATOM 612 O GLU A 42 -6.724 5.004 4.196 1.00 0.00 O ATOM 613 CB GLU A 42 -4.144 5.851 2.255 1.00 0.00 C ATOM 614 CG GLU A 42 -3.004 6.694 2.832 1.00 0.00 C ATOM 615 CD GLU A 42 -3.531 7.703 3.854 1.00 0.00 C ATOM 616 OE1 GLU A 42 -4.298 8.594 3.429 1.00 0.00 O ATOM 617 OE2 GLU A 42 -3.155 7.560 5.038 1.00 0.00 O ATOM 0 H GLU A 42 -3.093 3.578 2.255 1.00 0.00 H new ATOM 0 HA GLU A 42 -4.210 5.028 4.220 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -3.835 5.417 1.304 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -5.005 6.488 2.051 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -2.269 6.043 3.305 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -2.493 7.221 2.026 1.00 0.00 H new ATOM 624 N GLN A 43 -6.576 3.913 2.221 1.00 0.00 N ATOM 625 CA GLN A 43 -8.006 3.672 2.120 1.00 0.00 C ATOM 626 C GLN A 43 -8.535 3.065 3.420 1.00 0.00 C ATOM 627 O GLN A 43 -9.342 3.681 4.114 1.00 0.00 O ATOM 628 CB GLN A 43 -8.327 2.774 0.924 1.00 0.00 C ATOM 629 CG GLN A 43 -8.876 3.594 -0.246 1.00 0.00 C ATOM 630 CD GLN A 43 -10.321 3.200 -0.561 1.00 0.00 C ATOM 631 OE1 GLN A 43 -10.686 2.036 -0.574 1.00 0.00 O ATOM 632 NE2 GLN A 43 -11.120 4.233 -0.813 1.00 0.00 N ATOM 0 H GLN A 43 -6.026 3.547 1.444 1.00 0.00 H new ATOM 0 HA GLN A 43 -8.506 4.627 1.959 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -7.427 2.244 0.611 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -9.056 2.019 1.217 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -8.829 4.656 -0.004 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -8.253 3.440 -1.127 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -10.750 5.183 -0.785 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -12.103 4.075 -1.034 1.00 0.00 H new ATOM 641 N HIS A 44 -8.060 1.862 3.711 1.00 0.00 N ATOM 642 CA HIS A 44 -8.475 1.164 4.915 1.00 0.00 C ATOM 643 C HIS A 44 -7.925 1.891 6.145 1.00 0.00 C ATOM 644 O HIS A 44 -8.299 1.578 7.274 1.00 0.00 O ATOM 645 CB HIS A 44 -8.060 -0.307 4.861 1.00 0.00 C ATOM 646 CG HIS A 44 -9.120 -1.225 4.301 1.00 0.00 C ATOM 647 ND1 HIS A 44 -10.229 -1.621 5.029 1.00 0.00 N ATOM 648 CD2 HIS A 44 -9.230 -1.818 3.078 1.00 0.00 C ATOM 649 CE1 HIS A 44 -10.966 -2.417 4.268 1.00 0.00 C ATOM 650 NE2 HIS A 44 -10.345 -2.538 3.060 1.00 0.00 N ATOM 0 H HIS A 44 -7.391 1.353 3.133 1.00 0.00 H new ATOM 0 HA HIS A 44 -9.563 1.172 4.987 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -7.159 -0.397 4.255 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -7.802 -0.638 5.867 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -8.529 -1.719 2.262 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -11.895 -2.887 4.554 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -10.682 -3.091 2.272 1.00 0.00 H new ATOM 658 N ASN A 45 -7.046 2.847 5.883 1.00 0.00 N ATOM 659 CA ASN A 45 -6.441 3.620 6.954 1.00 0.00 C ATOM 660 C ASN A 45 -5.205 2.884 7.474 1.00 0.00 C ATOM 661 O ASN A 45 -5.126 2.553 8.656 1.00 0.00 O ATOM 662 CB ASN A 45 -7.413 3.796 8.123 1.00 0.00 C ATOM 663 CG ASN A 45 -7.130 5.095 8.881 1.00 0.00 C ATOM 664 OD1 ASN A 45 -7.764 6.116 8.672 1.00 0.00 O ATOM 665 ND2 ASN A 45 -6.145 5.000 9.769 1.00 0.00 N ATOM 0 H ASN A 45 -6.738 3.104 4.945 1.00 0.00 H new ATOM 0 HA ASN A 45 -6.176 4.599 6.555 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -8.437 3.804 7.751 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -7.327 2.948 8.803 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -5.880 5.813 10.325 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -5.655 4.114 9.894 1.00 0.00 H new ATOM 672 N TRP A 46 -4.270 2.649 6.564 1.00 0.00 N ATOM 673 CA TRP A 46 -3.041 1.958 6.916 1.00 0.00 C ATOM 674 C TRP A 46 -3.409 0.747 7.776 1.00 0.00 C ATOM 675 O TRP A 46 -2.971 0.638 8.920 1.00 0.00 O ATOM 676 CB TRP A 46 -2.058 2.905 7.606 1.00 0.00 C ATOM 677 CG TRP A 46 -1.524 4.016 6.701 1.00 0.00 C ATOM 678 CD1 TRP A 46 -2.098 5.193 6.413 1.00 0.00 C ATOM 679 CD2 TRP A 46 -0.279 4.008 5.972 1.00 0.00 C ATOM 680 NE1 TRP A 46 -1.316 5.940 5.555 1.00 0.00 N ATOM 681 CE2 TRP A 46 -0.175 5.196 5.278 1.00 0.00 C ATOM 682 CE3 TRP A 46 0.727 3.028 5.900 1.00 0.00 C ATOM 683 CZ2 TRP A 46 0.918 5.516 4.464 1.00 0.00 C ATOM 684 CZ3 TRP A 46 1.813 3.363 5.082 1.00 0.00 C ATOM 685 CH2 TRP A 46 1.932 4.555 4.378 1.00 0.00 C ATOM 0 H TRP A 46 -4.339 2.925 5.584 1.00 0.00 H new ATOM 0 HA TRP A 46 -2.527 1.606 6.022 1.00 0.00 H new ATOM 0 HB2 TRP A 46 -2.549 3.357 8.468 1.00 0.00 H new ATOM 0 HB3 TRP A 46 -1.217 2.325 7.987 1.00 0.00 H new ATOM 0 HD1 TRP A 46 -3.052 5.516 6.803 1.00 0.00 H new ATOM 0 HE1 TRP A 46 -1.535 6.867 5.191 1.00 0.00 H new ATOM 0 HE3 TRP A 46 0.667 2.091 6.434 1.00 0.00 H new ATOM 0 HZ2 TRP A 46 0.976 6.454 3.931 1.00 0.00 H new ATOM 0 HZ3 TRP A 46 2.614 2.645 4.992 1.00 0.00 H new ATOM 0 HH2 TRP A 46 2.803 4.739 3.767 1.00 0.00 H new ATOM 696 N ASN A 47 -4.210 -0.132 7.192 1.00 0.00 N ATOM 697 CA ASN A 47 -4.642 -1.331 7.891 1.00 0.00 C ATOM 698 C ASN A 47 -4.324 -2.558 7.034 1.00 0.00 C ATOM 699 O ASN A 47 -5.210 -3.115 6.388 1.00 0.00 O ATOM 700 CB ASN A 47 -6.151 -1.308 8.143 1.00 0.00 C ATOM 701 CG ASN A 47 -6.457 -0.980 9.605 1.00 0.00 C ATOM 702 OD1 ASN A 47 -6.667 0.162 9.981 1.00 0.00 O ATOM 703 ND2 ASN A 47 -6.472 -2.041 10.406 1.00 0.00 N ATOM 0 H ASN A 47 -4.571 -0.038 6.243 1.00 0.00 H new ATOM 0 HA ASN A 47 -4.118 -1.372 8.846 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -6.620 -0.568 7.495 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -6.581 -2.276 7.886 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -6.668 -1.927 11.400 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -6.288 -2.969 10.026 1.00 0.00 H new ATOM 710 N ILE A 48 -3.056 -2.943 7.055 1.00 0.00 N ATOM 711 CA ILE A 48 -2.610 -4.094 6.288 1.00 0.00 C ATOM 712 C ILE A 48 -3.663 -5.201 6.379 1.00 0.00 C ATOM 713 O ILE A 48 -4.064 -5.766 5.363 1.00 0.00 O ATOM 714 CB ILE A 48 -1.216 -4.532 6.740 1.00 0.00 C ATOM 715 CG1 ILE A 48 -0.158 -3.506 6.328 1.00 0.00 C ATOM 716 CG2 ILE A 48 -0.887 -5.934 6.224 1.00 0.00 C ATOM 717 CD1 ILE A 48 1.228 -3.915 6.831 1.00 0.00 C ATOM 0 H ILE A 48 -2.323 -2.478 7.591 1.00 0.00 H new ATOM 0 HA ILE A 48 -2.510 -3.834 5.234 1.00 0.00 H new ATOM 0 HB ILE A 48 -1.210 -4.581 7.829 1.00 0.00 H new ATOM 0 HG12 ILE A 48 -0.141 -3.411 5.242 1.00 0.00 H new ATOM 0 HG13 ILE A 48 -0.420 -2.527 6.729 1.00 0.00 H new ATOM 0 HG21 ILE A 48 0.110 -6.221 6.560 1.00 0.00 H new ATOM 0 HG22 ILE A 48 -1.618 -6.644 6.610 1.00 0.00 H new ATOM 0 HG23 ILE A 48 -0.918 -5.937 5.134 1.00 0.00 H new ATOM 0 HD11 ILE A 48 1.961 -3.169 6.525 1.00 0.00 H new ATOM 0 HD12 ILE A 48 1.214 -3.985 7.919 1.00 0.00 H new ATOM 0 HD13 ILE A 48 1.497 -4.883 6.409 1.00 0.00 H new ATOM 729 N GLU A 49 -4.080 -5.477 7.606 1.00 0.00 N ATOM 730 CA GLU A 49 -5.078 -6.506 7.844 1.00 0.00 C ATOM 731 C GLU A 49 -6.245 -6.349 6.867 1.00 0.00 C ATOM 732 O GLU A 49 -6.718 -7.331 6.296 1.00 0.00 O ATOM 733 CB GLU A 49 -5.567 -6.472 9.293 1.00 0.00 C ATOM 734 CG GLU A 49 -5.435 -7.848 9.949 1.00 0.00 C ATOM 735 CD GLU A 49 -6.797 -8.534 10.061 1.00 0.00 C ATOM 736 OE1 GLU A 49 -7.633 -8.014 10.832 1.00 0.00 O ATOM 737 OE2 GLU A 49 -6.973 -9.564 9.374 1.00 0.00 O ATOM 0 H GLU A 49 -3.745 -5.006 8.446 1.00 0.00 H new ATOM 0 HA GLU A 49 -4.616 -7.479 7.675 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -4.991 -5.739 9.858 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -6.608 -6.150 9.322 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -4.757 -8.470 9.364 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -4.995 -7.742 10.940 1.00 0.00 H new ATOM 744 N ALA A 50 -6.676 -5.107 6.705 1.00 0.00 N ATOM 745 CA ALA A 50 -7.779 -4.808 5.807 1.00 0.00 C ATOM 746 C ALA A 50 -7.242 -4.645 4.383 1.00 0.00 C ATOM 747 O ALA A 50 -7.670 -5.349 3.470 1.00 0.00 O ATOM 748 CB ALA A 50 -8.515 -3.561 6.299 1.00 0.00 C ATOM 0 H ALA A 50 -6.281 -4.295 7.180 1.00 0.00 H new ATOM 0 HA ALA A 50 -8.498 -5.627 5.796 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -9.342 -3.337 5.625 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -8.902 -3.739 7.302 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -7.826 -2.717 6.321 1.00 0.00 H new ATOM 754 N ALA A 51 -6.313 -3.711 4.239 1.00 0.00 N ATOM 755 CA ALA A 51 -5.713 -3.446 2.943 1.00 0.00 C ATOM 756 C ALA A 51 -5.424 -4.773 2.238 1.00 0.00 C ATOM 757 O ALA A 51 -5.716 -4.927 1.053 1.00 0.00 O ATOM 758 CB ALA A 51 -4.454 -2.597 3.126 1.00 0.00 C ATOM 0 H ALA A 51 -5.961 -3.128 4.999 1.00 0.00 H new ATOM 0 HA ALA A 51 -6.398 -2.880 2.312 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -4.004 -2.399 2.153 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -4.718 -1.653 3.603 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -3.741 -3.133 3.752 1.00 0.00 H new ATOM 764 N VAL A 52 -4.855 -5.698 2.997 1.00 0.00 N ATOM 765 CA VAL A 52 -4.523 -7.007 2.460 1.00 0.00 C ATOM 766 C VAL A 52 -5.776 -7.633 1.846 1.00 0.00 C ATOM 767 O VAL A 52 -5.736 -8.139 0.725 1.00 0.00 O ATOM 768 CB VAL A 52 -3.894 -7.876 3.552 1.00 0.00 C ATOM 769 CG1 VAL A 52 -3.960 -9.358 3.178 1.00 0.00 C ATOM 770 CG2 VAL A 52 -2.454 -7.444 3.833 1.00 0.00 C ATOM 0 H VAL A 52 -4.615 -5.567 3.980 1.00 0.00 H new ATOM 0 HA VAL A 52 -3.781 -6.918 1.666 1.00 0.00 H new ATOM 0 HB VAL A 52 -4.470 -7.736 4.467 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -3.507 -9.954 3.970 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -5.001 -9.655 3.051 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -3.420 -9.522 2.246 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -2.030 -8.077 4.612 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -1.861 -7.541 2.924 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -2.444 -6.405 4.163 1.00 0.00 H new ATOM 780 N GLN A 53 -6.860 -7.579 2.606 1.00 0.00 N ATOM 781 CA GLN A 53 -8.123 -8.135 2.150 1.00 0.00 C ATOM 782 C GLN A 53 -8.620 -7.380 0.915 1.00 0.00 C ATOM 783 O GLN A 53 -8.831 -7.978 -0.139 1.00 0.00 O ATOM 784 CB GLN A 53 -9.168 -8.109 3.266 1.00 0.00 C ATOM 785 CG GLN A 53 -8.922 -9.233 4.274 1.00 0.00 C ATOM 786 CD GLN A 53 -10.002 -10.312 4.166 1.00 0.00 C ATOM 787 OE1 GLN A 53 -11.153 -10.047 3.863 1.00 0.00 O ATOM 788 NE2 GLN A 53 -9.567 -11.541 4.432 1.00 0.00 N ATOM 0 H GLN A 53 -6.890 -7.159 3.535 1.00 0.00 H new ATOM 0 HA GLN A 53 -7.961 -9.177 1.874 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -9.137 -7.146 3.775 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -10.165 -8.212 2.838 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -7.942 -9.676 4.098 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -8.911 -8.824 5.284 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -8.589 -11.694 4.680 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -10.211 -12.331 4.388 1.00 0.00 H new ATOM 797 N ASP A 54 -8.792 -6.078 1.087 1.00 0.00 N ATOM 798 CA ASP A 54 -9.260 -5.235 0.000 1.00 0.00 C ATOM 799 C ASP A 54 -8.350 -5.424 -1.215 1.00 0.00 C ATOM 800 O ASP A 54 -8.743 -5.126 -2.342 1.00 0.00 O ATOM 801 CB ASP A 54 -9.223 -3.757 0.393 1.00 0.00 C ATOM 802 CG ASP A 54 -10.436 -2.938 -0.053 1.00 0.00 C ATOM 803 OD1 ASP A 54 -10.420 -2.491 -1.220 1.00 0.00 O ATOM 804 OD2 ASP A 54 -11.351 -2.777 0.783 1.00 0.00 O ATOM 0 H ASP A 54 -8.616 -5.586 1.963 1.00 0.00 H new ATOM 0 HA ASP A 54 -10.286 -5.521 -0.230 1.00 0.00 H new ATOM 0 HB2 ASP A 54 -9.135 -3.687 1.477 1.00 0.00 H new ATOM 0 HB3 ASP A 54 -8.325 -3.307 -0.029 1.00 0.00 H new ATOM 809 N ARG A 55 -7.151 -5.919 -0.945 1.00 0.00 N ATOM 810 CA ARG A 55 -6.182 -6.152 -2.002 1.00 0.00 C ATOM 811 C ARG A 55 -6.453 -7.493 -2.685 1.00 0.00 C ATOM 812 O ARG A 55 -6.518 -7.568 -3.911 1.00 0.00 O ATOM 813 CB ARG A 55 -4.754 -6.147 -1.451 1.00 0.00 C ATOM 814 CG ARG A 55 -3.818 -6.962 -2.346 1.00 0.00 C ATOM 815 CD ARG A 55 -3.796 -6.402 -3.770 1.00 0.00 C ATOM 816 NE ARG A 55 -3.474 -7.479 -4.732 1.00 0.00 N ATOM 817 CZ ARG A 55 -3.601 -7.362 -6.061 1.00 0.00 C ATOM 818 NH1 ARG A 55 -4.045 -6.215 -6.593 1.00 0.00 N ATOM 819 NH2 ARG A 55 -3.285 -8.392 -6.858 1.00 0.00 N ATOM 0 H ARG A 55 -6.829 -6.165 -0.009 1.00 0.00 H new ATOM 0 HA ARG A 55 -6.282 -5.345 -2.727 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -4.392 -5.121 -1.379 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -4.748 -6.559 -0.442 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -2.810 -6.950 -1.931 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -4.142 -8.002 -2.365 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -4.764 -5.964 -4.012 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -3.057 -5.604 -3.844 1.00 0.00 H new ATOM 0 HE ARG A 55 -3.134 -8.366 -4.360 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -4.286 -5.431 -5.986 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -4.142 -6.126 -7.604 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -2.948 -9.265 -6.453 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -3.382 -8.303 -7.869 1.00 0.00 H new ATOM 833 N LEU A 56 -6.604 -8.521 -1.862 1.00 0.00 N ATOM 834 CA LEU A 56 -6.866 -9.856 -2.371 1.00 0.00 C ATOM 835 C LEU A 56 -8.301 -9.922 -2.899 1.00 0.00 C ATOM 836 O LEU A 56 -8.526 -10.293 -4.050 1.00 0.00 O ATOM 837 CB LEU A 56 -6.554 -10.907 -1.305 1.00 0.00 C ATOM 838 CG LEU A 56 -5.076 -11.254 -1.116 1.00 0.00 C ATOM 839 CD1 LEU A 56 -4.604 -10.897 0.295 1.00 0.00 C ATOM 840 CD2 LEU A 56 -4.809 -12.722 -1.456 1.00 0.00 C ATOM 0 H LEU A 56 -6.550 -8.456 -0.846 1.00 0.00 H new ATOM 0 HA LEU A 56 -6.206 -10.081 -3.209 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -6.949 -10.557 -0.351 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -7.092 -11.821 -1.556 1.00 0.00 H new ATOM 0 HG LEU A 56 -4.493 -10.651 -1.812 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -3.550 -11.154 0.402 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -4.736 -9.828 0.463 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -5.189 -11.454 1.026 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -3.751 -12.942 -1.313 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -5.404 -13.361 -0.803 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -5.082 -12.910 -2.494 1.00 0.00 H new ATOM 852 N ASN A 57 -9.234 -9.557 -2.032 1.00 0.00 N ATOM 853 CA ASN A 57 -10.640 -9.571 -2.397 1.00 0.00 C ATOM 854 C ASN A 57 -10.810 -8.939 -3.780 1.00 0.00 C ATOM 855 O ASN A 57 -11.294 -9.587 -4.707 1.00 0.00 O ATOM 856 CB ASN A 57 -11.475 -8.762 -1.402 1.00 0.00 C ATOM 857 CG ASN A 57 -12.013 -9.656 -0.283 1.00 0.00 C ATOM 858 OD1 ASN A 57 -13.076 -10.246 -0.381 1.00 0.00 O ATOM 859 ND2 ASN A 57 -11.220 -9.723 0.783 1.00 0.00 N ATOM 0 H ASN A 57 -9.044 -9.250 -1.078 1.00 0.00 H new ATOM 0 HA ASN A 57 -10.979 -10.607 -2.394 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -10.866 -7.965 -0.975 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -12.306 -8.285 -1.922 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -11.489 -10.294 1.584 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -10.343 -9.203 0.799 1.00 0.00 H new ATOM 866 N GLU A 58 -10.403 -7.682 -3.876 1.00 0.00 N ATOM 867 CA GLU A 58 -10.504 -6.956 -5.130 1.00 0.00 C ATOM 868 C GLU A 58 -11.875 -6.287 -5.247 1.00 0.00 C ATOM 869 O GLU A 58 -11.977 -5.146 -5.696 1.00 0.00 O ATOM 870 CB GLU A 58 -10.241 -7.880 -6.321 1.00 0.00 C ATOM 871 CG GLU A 58 -9.699 -7.092 -7.516 1.00 0.00 C ATOM 872 CD GLU A 58 -9.484 -8.007 -8.723 1.00 0.00 C ATOM 873 OE1 GLU A 58 -8.451 -8.712 -8.725 1.00 0.00 O ATOM 874 OE2 GLU A 58 -10.357 -7.982 -9.618 1.00 0.00 O ATOM 0 H GLU A 58 -10.002 -7.148 -3.105 1.00 0.00 H new ATOM 0 HA GLU A 58 -9.740 -6.178 -5.140 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -9.527 -8.653 -6.036 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -11.164 -8.387 -6.603 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -10.396 -6.296 -7.778 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -8.757 -6.614 -7.245 1.00 0.00 H new ATOM 881 N GLN A 59 -12.895 -7.026 -4.836 1.00 0.00 N ATOM 882 CA GLN A 59 -14.256 -6.519 -4.890 1.00 0.00 C ATOM 883 C GLN A 59 -14.503 -5.539 -3.741 1.00 0.00 C ATOM 884 O GLN A 59 -14.586 -5.944 -2.582 1.00 0.00 O ATOM 885 CB GLN A 59 -15.270 -7.665 -4.860 1.00 0.00 C ATOM 886 CG GLN A 59 -16.503 -7.327 -5.701 1.00 0.00 C ATOM 887 CD GLN A 59 -17.750 -8.020 -5.147 1.00 0.00 C ATOM 888 OE1 GLN A 59 -18.595 -7.416 -4.507 1.00 0.00 O ATOM 889 NE2 GLN A 59 -17.817 -9.318 -5.429 1.00 0.00 N ATOM 0 H GLN A 59 -12.806 -7.972 -4.464 1.00 0.00 H new ATOM 0 HA GLN A 59 -14.387 -5.986 -5.832 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -14.806 -8.576 -5.238 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -15.570 -7.863 -3.831 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -16.656 -6.248 -5.711 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -16.339 -7.635 -6.734 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -17.074 -9.761 -5.970 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -18.611 -9.870 -5.105 1.00 0.00 H new ATOM 898 N GLU A 60 -14.612 -4.269 -4.102 1.00 0.00 N ATOM 899 CA GLU A 60 -14.848 -3.229 -3.115 1.00 0.00 C ATOM 900 C GLU A 60 -16.346 -3.091 -2.835 1.00 0.00 C ATOM 901 O GLU A 60 -17.126 -2.799 -3.741 1.00 0.00 O ATOM 902 CB GLU A 60 -14.251 -1.896 -3.571 1.00 0.00 C ATOM 903 CG GLU A 60 -12.826 -1.722 -3.040 1.00 0.00 C ATOM 904 CD GLU A 60 -12.314 -0.304 -3.297 1.00 0.00 C ATOM 905 OE1 GLU A 60 -12.569 0.557 -2.427 1.00 0.00 O ATOM 906 OE2 GLU A 60 -11.680 -0.112 -4.357 1.00 0.00 O ATOM 0 H GLU A 60 -14.541 -3.937 -5.064 1.00 0.00 H new ATOM 0 HA GLU A 60 -14.351 -3.516 -2.188 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -14.245 -1.850 -4.660 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -14.876 -1.075 -3.221 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -12.805 -1.932 -1.971 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -12.165 -2.444 -3.520 1.00 0.00 H new ATOM 913 N GLY A 61 -16.703 -3.309 -1.578 1.00 0.00 N ATOM 914 CA GLY A 61 -18.093 -3.213 -1.168 1.00 0.00 C ATOM 915 C GLY A 61 -18.789 -4.572 -1.268 1.00 0.00 C ATOM 916 O GLY A 61 -18.137 -5.594 -1.474 1.00 0.00 O ATOM 0 H GLY A 61 -16.053 -3.552 -0.830 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -18.149 -2.846 -0.143 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -18.612 -2.488 -1.795 1.00 0.00 H new ATOM 920 N SER A 62 -20.105 -4.539 -1.118 1.00 0.00 N ATOM 921 CA SER A 62 -20.897 -5.755 -1.189 1.00 0.00 C ATOM 922 C SER A 62 -21.638 -5.820 -2.526 1.00 0.00 C ATOM 923 O SER A 62 -21.432 -6.744 -3.311 1.00 0.00 O ATOM 924 CB SER A 62 -21.890 -5.836 -0.028 1.00 0.00 C ATOM 925 OG SER A 62 -21.688 -7.000 0.768 1.00 0.00 O ATOM 0 H SER A 62 -20.643 -3.689 -0.948 1.00 0.00 H new ATOM 0 HA SER A 62 -20.221 -6.607 -1.113 1.00 0.00 H new ATOM 0 HB2 SER A 62 -21.790 -4.948 0.597 1.00 0.00 H new ATOM 0 HB3 SER A 62 -22.907 -5.837 -0.420 1.00 0.00 H new ATOM 0 HG SER A 62 -22.340 -7.014 1.499 1.00 0.00 H new ATOM 931 N GLY A 63 -22.487 -4.826 -2.745 1.00 0.00 N ATOM 932 CA GLY A 63 -23.260 -4.758 -3.973 1.00 0.00 C ATOM 933 C GLY A 63 -23.147 -3.374 -4.616 1.00 0.00 C ATOM 934 O GLY A 63 -22.308 -3.159 -5.489 1.00 0.00 O ATOM 0 H GLY A 63 -22.656 -4.061 -2.092 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -22.908 -5.517 -4.671 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -24.306 -4.980 -3.761 1.00 0.00 H new ATOM 938 N PRO A 64 -24.026 -2.449 -4.148 1.00 0.00 N ATOM 939 CA PRO A 64 -24.033 -1.092 -4.668 1.00 0.00 C ATOM 940 C PRO A 64 -22.848 -0.291 -4.125 1.00 0.00 C ATOM 941 O PRO A 64 -22.965 0.381 -3.102 1.00 0.00 O ATOM 942 CB PRO A 64 -25.378 -0.518 -4.252 1.00 0.00 C ATOM 943 CG PRO A 64 -25.879 -1.406 -3.124 1.00 0.00 C ATOM 944 CD PRO A 64 -25.034 -2.669 -3.114 1.00 0.00 C ATOM 0 HA PRO A 64 -23.917 -1.056 -5.751 1.00 0.00 H new ATOM 0 HB2 PRO A 64 -25.276 0.515 -3.920 1.00 0.00 H new ATOM 0 HB3 PRO A 64 -26.077 -0.516 -5.088 1.00 0.00 H new ATOM 0 HG2 PRO A 64 -25.803 -0.888 -2.168 1.00 0.00 H new ATOM 0 HG3 PRO A 64 -26.931 -1.652 -3.270 1.00 0.00 H new ATOM 0 HD2 PRO A 64 -24.573 -2.829 -2.139 1.00 0.00 H new ATOM 0 HD3 PRO A 64 -25.637 -3.551 -3.330 1.00 0.00 H new ATOM 952 N SER A 65 -21.733 -0.389 -4.835 1.00 0.00 N ATOM 953 CA SER A 65 -20.528 0.318 -4.438 1.00 0.00 C ATOM 954 C SER A 65 -20.212 1.422 -5.448 1.00 0.00 C ATOM 955 O SER A 65 -20.418 1.248 -6.649 1.00 0.00 O ATOM 956 CB SER A 65 -19.343 -0.642 -4.312 1.00 0.00 C ATOM 957 OG SER A 65 -18.689 -0.521 -3.052 1.00 0.00 O ATOM 0 H SER A 65 -21.639 -0.948 -5.683 1.00 0.00 H new ATOM 0 HA SER A 65 -20.702 0.768 -3.461 1.00 0.00 H new ATOM 0 HB2 SER A 65 -19.691 -1.667 -4.443 1.00 0.00 H new ATOM 0 HB3 SER A 65 -18.629 -0.443 -5.111 1.00 0.00 H new ATOM 0 HG SER A 65 -17.719 -0.568 -3.181 1.00 0.00 H new ATOM 963 N SER A 66 -19.717 2.535 -4.926 1.00 0.00 N ATOM 964 CA SER A 66 -19.370 3.667 -5.767 1.00 0.00 C ATOM 965 C SER A 66 -17.961 4.159 -5.429 1.00 0.00 C ATOM 966 O SER A 66 -17.446 3.880 -4.348 1.00 0.00 O ATOM 967 CB SER A 66 -20.382 4.803 -5.606 1.00 0.00 C ATOM 968 OG SER A 66 -20.425 5.647 -6.753 1.00 0.00 O ATOM 0 H SER A 66 -19.548 2.676 -3.930 1.00 0.00 H new ATOM 0 HA SER A 66 -19.393 3.340 -6.807 1.00 0.00 H new ATOM 0 HB2 SER A 66 -21.372 4.384 -5.427 1.00 0.00 H new ATOM 0 HB3 SER A 66 -20.124 5.396 -4.729 1.00 0.00 H new ATOM 0 HG SER A 66 -21.084 6.358 -6.611 1.00 0.00 H new ATOM 974 N GLY A 67 -17.379 4.882 -6.374 1.00 0.00 N ATOM 975 CA GLY A 67 -16.040 5.415 -6.189 1.00 0.00 C ATOM 976 C GLY A 67 -15.295 5.502 -7.523 1.00 0.00 C ATOM 977 O GLY A 67 -14.289 6.200 -7.632 1.00 0.00 O ATOM 0 H GLY A 67 -17.810 5.111 -7.270 1.00 0.00 H new ATOM 0 HA2 GLY A 67 -16.098 6.405 -5.736 1.00 0.00 H new ATOM 0 HA3 GLY A 67 -15.484 4.780 -5.499 1.00 0.00 H new TER 981 GLY A 67