USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 338 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 45 THR OG1 : rot -44:sc= 1.33 USER MOD Set 1.2: A 46 HIS : no HE2:sc= 0.00487 K(o=1.3,f=-4.4!) USER MOD Set 2.1: A 35 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 38 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Set 3.1: A 11 GLN : amide:sc= -3.53! K(o=-6.6!,f=-1.3) USER MOD Set 3.2: A 12 GLN : amide:sc= -3.11! K(o=-6.6!,f=-1.3) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 10:sc= 0.659 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= 0 K(o=0,f=-0.67) USER MOD Single : A 10 GLN : amide:sc= 0 K(o=0,f=-0.83) USER MOD Single : A 14 GLN : amide:sc= -1.79 K(o=-1.8,f=-5.5!) USER MOD Single : A 15 GLN : amide:sc= -0.67 X(o=-0.67,f=-1.1) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 MET CE :methyl -148:sc= -0.0996 (180deg=-0.747) USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.0165 USER MOD Single : A 25 HIS : no HD1:sc= -13.9! C(o=-14!,f=-12!) USER MOD Single : A 27 MET CE :methyl 164:sc= -6.76! (180deg=-9!) USER MOD Single : A 32 ASN : amide:sc= -0.245 X(o=-0.25,f=-0.00047) USER MOD Single : A 33 THR OG1 : rot -40:sc= -0.0129 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 36 MET CE :methyl 166:sc= -0.0174 (180deg=-0.419) USER MOD Single : A 40 THR OG1 : rot 94:sc= 0.972 USER MOD Single : A 42 TYR OH : rot 174:sc= -1.61 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -4.326 9.645 8.540 1.00 0.00 N ATOM 2 CA GLY A 1 -5.253 10.756 8.666 1.00 0.00 C ATOM 3 C GLY A 1 -5.516 11.407 7.307 1.00 0.00 C ATOM 4 O GLY A 1 -4.738 12.246 6.855 1.00 0.00 O ATOM 0 H1 GLY A 1 -4.164 9.220 9.475 1.00 0.00 H new ATOM 0 H2 GLY A 1 -4.726 8.930 7.900 1.00 0.00 H new ATOM 0 H3 GLY A 1 -3.423 9.988 8.155 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.192 10.404 9.093 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -4.847 11.496 9.356 1.00 0.00 H new ATOM 8 N SER A 2 -6.617 10.997 6.693 1.00 0.00 N ATOM 9 CA SER A 2 -6.993 11.530 5.395 1.00 0.00 C ATOM 10 C SER A 2 -8.502 11.386 5.187 1.00 0.00 C ATOM 11 O SER A 2 -8.974 10.339 4.746 1.00 0.00 O ATOM 12 CB SER A 2 -6.232 10.826 4.269 1.00 0.00 C ATOM 13 OG SER A 2 -4.863 11.217 4.224 1.00 0.00 O ATOM 0 H SER A 2 -7.260 10.302 7.071 1.00 0.00 H new ATOM 0 HA SER A 2 -6.729 12.587 5.370 1.00 0.00 H new ATOM 0 HB2 SER A 2 -6.296 9.747 4.408 1.00 0.00 H new ATOM 0 HB3 SER A 2 -6.706 11.054 3.314 1.00 0.00 H new ATOM 0 HG SER A 2 -4.647 11.744 5.021 1.00 0.00 H new ATOM 19 N SER A 3 -9.216 12.452 5.515 1.00 0.00 N ATOM 20 CA SER A 3 -10.662 12.458 5.370 1.00 0.00 C ATOM 21 C SER A 3 -11.040 12.659 3.901 1.00 0.00 C ATOM 22 O SER A 3 -10.320 13.322 3.156 1.00 0.00 O ATOM 23 CB SER A 3 -11.298 13.547 6.235 1.00 0.00 C ATOM 24 OG SER A 3 -10.959 14.855 5.782 1.00 0.00 O ATOM 0 H SER A 3 -8.820 13.318 5.881 1.00 0.00 H new ATOM 0 HA SER A 3 -11.043 11.494 5.708 1.00 0.00 H new ATOM 0 HB2 SER A 3 -12.382 13.430 6.226 1.00 0.00 H new ATOM 0 HB3 SER A 3 -10.972 13.426 7.268 1.00 0.00 H new ATOM 0 HG SER A 3 -11.386 15.522 6.359 1.00 0.00 H new ATOM 30 N GLY A 4 -12.169 12.074 3.528 1.00 0.00 N ATOM 31 CA GLY A 4 -12.651 12.180 2.161 1.00 0.00 C ATOM 32 C GLY A 4 -11.584 11.719 1.166 1.00 0.00 C ATOM 33 O GLY A 4 -10.663 12.469 0.845 1.00 0.00 O ATOM 0 H GLY A 4 -12.764 11.525 4.149 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -13.550 11.576 2.041 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -12.929 13.212 1.949 1.00 0.00 H new ATOM 37 N SER A 5 -11.744 10.487 0.705 1.00 0.00 N ATOM 38 CA SER A 5 -10.806 9.917 -0.247 1.00 0.00 C ATOM 39 C SER A 5 -11.561 9.110 -1.306 1.00 0.00 C ATOM 40 O SER A 5 -12.551 8.448 -0.998 1.00 0.00 O ATOM 41 CB SER A 5 -9.774 9.034 0.457 1.00 0.00 C ATOM 42 OG SER A 5 -10.386 7.962 1.169 1.00 0.00 O ATOM 0 H SER A 5 -12.509 9.868 0.973 1.00 0.00 H new ATOM 0 HA SER A 5 -10.273 10.734 -0.733 1.00 0.00 H new ATOM 0 HB2 SER A 5 -9.079 8.630 -0.280 1.00 0.00 H new ATOM 0 HB3 SER A 5 -9.189 9.641 1.148 1.00 0.00 H new ATOM 0 HG SER A 5 -9.694 7.420 1.603 1.00 0.00 H new ATOM 48 N SER A 6 -11.064 9.192 -2.531 1.00 0.00 N ATOM 49 CA SER A 6 -11.679 8.477 -3.637 1.00 0.00 C ATOM 50 C SER A 6 -10.617 8.103 -4.674 1.00 0.00 C ATOM 51 O SER A 6 -9.714 8.890 -4.954 1.00 0.00 O ATOM 52 CB SER A 6 -12.783 9.313 -4.287 1.00 0.00 C ATOM 53 OG SER A 6 -13.837 9.608 -3.373 1.00 0.00 O ATOM 0 H SER A 6 -10.243 9.742 -2.782 1.00 0.00 H new ATOM 0 HA SER A 6 -12.132 7.566 -3.245 1.00 0.00 H new ATOM 0 HB2 SER A 6 -12.359 10.244 -4.664 1.00 0.00 H new ATOM 0 HB3 SER A 6 -13.187 8.776 -5.145 1.00 0.00 H new ATOM 0 HG SER A 6 -14.521 10.144 -3.825 1.00 0.00 H new ATOM 59 N GLY A 7 -10.762 6.903 -5.215 1.00 0.00 N ATOM 60 CA GLY A 7 -9.826 6.415 -6.214 1.00 0.00 C ATOM 61 C GLY A 7 -8.418 6.289 -5.631 1.00 0.00 C ATOM 62 O GLY A 7 -7.885 7.246 -5.072 1.00 0.00 O ATOM 0 H GLY A 7 -11.513 6.254 -4.981 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -10.158 5.445 -6.585 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.811 7.095 -7.066 1.00 0.00 H new ATOM 66 N VAL A 8 -7.854 5.099 -5.782 1.00 0.00 N ATOM 67 CA VAL A 8 -6.517 4.835 -5.277 1.00 0.00 C ATOM 68 C VAL A 8 -5.529 4.823 -6.445 1.00 0.00 C ATOM 69 O VAL A 8 -5.866 5.240 -7.552 1.00 0.00 O ATOM 70 CB VAL A 8 -6.509 3.533 -4.474 1.00 0.00 C ATOM 71 CG1 VAL A 8 -6.334 2.322 -5.394 1.00 0.00 C ATOM 72 CG2 VAL A 8 -5.426 3.561 -3.394 1.00 0.00 C ATOM 0 H VAL A 8 -8.299 4.307 -6.247 1.00 0.00 H new ATOM 0 HA VAL A 8 -6.204 5.624 -4.594 1.00 0.00 H new ATOM 0 HB VAL A 8 -7.475 3.440 -3.978 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -6.332 1.409 -4.798 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -7.156 2.286 -6.109 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -5.389 2.407 -5.931 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -5.442 2.624 -2.838 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -4.450 3.689 -3.861 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -5.614 4.390 -2.712 1.00 0.00 H new ATOM 82 N ASN A 9 -4.328 4.342 -6.158 1.00 0.00 N ATOM 83 CA ASN A 9 -3.289 4.271 -7.171 1.00 0.00 C ATOM 84 C ASN A 9 -2.806 2.825 -7.300 1.00 0.00 C ATOM 85 O ASN A 9 -2.263 2.261 -6.351 1.00 0.00 O ATOM 86 CB ASN A 9 -2.087 5.138 -6.789 1.00 0.00 C ATOM 87 CG ASN A 9 -1.418 5.726 -8.032 1.00 0.00 C ATOM 88 OD1 ASN A 9 -1.306 5.090 -9.068 1.00 0.00 O ATOM 89 ND2 ASN A 9 -0.980 6.972 -7.873 1.00 0.00 N ATOM 0 H ASN A 9 -4.052 3.998 -5.238 1.00 0.00 H new ATOM 0 HA ASN A 9 -3.709 4.630 -8.110 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -2.410 5.944 -6.130 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -1.366 4.540 -6.232 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -0.518 7.453 -8.645 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -1.106 7.447 -6.979 1.00 0.00 H new ATOM 96 N GLN A 10 -3.022 2.266 -8.481 1.00 0.00 N ATOM 97 CA GLN A 10 -2.616 0.896 -8.746 1.00 0.00 C ATOM 98 C GLN A 10 -1.121 0.723 -8.470 1.00 0.00 C ATOM 99 O GLN A 10 -0.702 -0.292 -7.915 1.00 0.00 O ATOM 100 CB GLN A 10 -2.959 0.491 -10.181 1.00 0.00 C ATOM 101 CG GLN A 10 -1.895 0.989 -11.161 1.00 0.00 C ATOM 102 CD GLN A 10 -2.195 0.512 -12.584 1.00 0.00 C ATOM 103 OE1 GLN A 10 -3.278 0.046 -12.895 1.00 0.00 O ATOM 104 NE2 GLN A 10 -1.176 0.655 -13.428 1.00 0.00 N ATOM 0 H GLN A 10 -3.473 2.737 -9.266 1.00 0.00 H new ATOM 0 HA GLN A 10 -3.168 0.237 -8.075 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -3.040 -0.594 -10.247 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -3.931 0.900 -10.456 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -1.856 2.078 -11.139 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -0.914 0.629 -10.852 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -0.295 1.053 -13.102 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -1.276 0.367 -14.401 1.00 0.00 H new ATOM 113 N GLN A 11 -0.357 1.729 -8.870 1.00 0.00 N ATOM 114 CA GLN A 11 1.082 1.701 -8.673 1.00 0.00 C ATOM 115 C GLN A 11 1.419 1.085 -7.313 1.00 0.00 C ATOM 116 O GLN A 11 1.915 -0.038 -7.242 1.00 0.00 O ATOM 117 CB GLN A 11 1.681 3.102 -8.805 1.00 0.00 C ATOM 118 CG GLN A 11 3.095 3.042 -9.387 1.00 0.00 C ATOM 119 CD GLN A 11 4.120 3.599 -8.398 1.00 0.00 C ATOM 120 OE1 GLN A 11 4.868 4.517 -8.691 1.00 0.00 O ATOM 121 NE2 GLN A 11 4.112 2.995 -7.213 1.00 0.00 N ATOM 0 H GLN A 11 -0.708 2.569 -9.330 1.00 0.00 H new ATOM 0 HA GLN A 11 1.524 1.079 -9.451 1.00 0.00 H new ATOM 0 HB2 GLN A 11 1.046 3.714 -9.446 1.00 0.00 H new ATOM 0 HB3 GLN A 11 1.706 3.584 -7.828 1.00 0.00 H new ATOM 0 HG2 GLN A 11 3.347 2.011 -9.634 1.00 0.00 H new ATOM 0 HG3 GLN A 11 3.134 3.611 -10.316 1.00 0.00 H new ATOM 0 HE21 GLN A 11 3.459 2.232 -7.034 1.00 0.00 H new ATOM 0 HE22 GLN A 11 4.759 3.295 -6.483 1.00 0.00 H new ATOM 130 N GLN A 12 1.137 1.849 -6.268 1.00 0.00 N ATOM 131 CA GLN A 12 1.404 1.393 -4.914 1.00 0.00 C ATOM 132 C GLN A 12 0.860 -0.023 -4.714 1.00 0.00 C ATOM 133 O GLN A 12 1.519 -0.865 -4.105 1.00 0.00 O ATOM 134 CB GLN A 12 0.813 2.358 -3.884 1.00 0.00 C ATOM 135 CG GLN A 12 1.687 3.605 -3.737 1.00 0.00 C ATOM 136 CD GLN A 12 1.194 4.730 -4.648 1.00 0.00 C ATOM 137 OE1 GLN A 12 0.347 5.531 -4.287 1.00 0.00 O ATOM 138 NE2 GLN A 12 1.769 4.747 -5.848 1.00 0.00 N ATOM 0 H GLN A 12 0.726 2.781 -6.331 1.00 0.00 H new ATOM 0 HA GLN A 12 2.484 1.371 -4.765 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -0.193 2.648 -4.187 1.00 0.00 H new ATOM 0 HB3 GLN A 12 0.723 1.857 -2.920 1.00 0.00 H new ATOM 0 HG2 GLN A 12 1.676 3.941 -2.700 1.00 0.00 H new ATOM 0 HG3 GLN A 12 2.720 3.360 -3.982 1.00 0.00 H new ATOM 0 HE21 GLN A 12 2.472 4.047 -6.087 1.00 0.00 H new ATOM 0 HE22 GLN A 12 1.507 5.460 -6.529 1.00 0.00 H new ATOM 147 N LEU A 13 -0.337 -0.243 -5.239 1.00 0.00 N ATOM 148 CA LEU A 13 -0.976 -1.543 -5.125 1.00 0.00 C ATOM 149 C LEU A 13 -0.080 -2.605 -5.766 1.00 0.00 C ATOM 150 O LEU A 13 0.477 -3.453 -5.071 1.00 0.00 O ATOM 151 CB LEU A 13 -2.390 -1.497 -5.710 1.00 0.00 C ATOM 152 CG LEU A 13 -3.022 -2.850 -6.042 1.00 0.00 C ATOM 153 CD1 LEU A 13 -4.031 -3.262 -4.968 1.00 0.00 C ATOM 154 CD2 LEU A 13 -3.646 -2.835 -7.439 1.00 0.00 C ATOM 0 H LEU A 13 -0.881 0.457 -5.744 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.097 -1.818 -4.077 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -3.038 -0.979 -5.003 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.366 -0.896 -6.619 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.234 -3.603 -6.049 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -4.466 -4.227 -5.228 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -3.526 -3.339 -4.005 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.821 -2.514 -4.905 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -4.088 -3.809 -7.650 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.419 -2.068 -7.484 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -2.876 -2.618 -8.179 1.00 0.00 H new ATOM 166 N GLN A 14 0.031 -2.524 -7.083 1.00 0.00 N ATOM 167 CA GLN A 14 0.849 -3.468 -7.825 1.00 0.00 C ATOM 168 C GLN A 14 2.254 -3.540 -7.222 1.00 0.00 C ATOM 169 O GLN A 14 2.782 -4.628 -6.998 1.00 0.00 O ATOM 170 CB GLN A 14 0.908 -3.096 -9.308 1.00 0.00 C ATOM 171 CG GLN A 14 0.422 -4.253 -10.183 1.00 0.00 C ATOM 172 CD GLN A 14 1.195 -5.537 -9.873 1.00 0.00 C ATOM 173 OE1 GLN A 14 2.261 -5.522 -9.280 1.00 0.00 O ATOM 174 NE2 GLN A 14 0.600 -6.644 -10.307 1.00 0.00 N ATOM 0 H GLN A 14 -0.432 -1.819 -7.656 1.00 0.00 H new ATOM 0 HA GLN A 14 0.390 -4.454 -7.750 1.00 0.00 H new ATOM 0 HB2 GLN A 14 0.293 -2.214 -9.490 1.00 0.00 H new ATOM 0 HB3 GLN A 14 1.930 -2.834 -9.580 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -0.643 -4.416 -10.018 1.00 0.00 H new ATOM 0 HG3 GLN A 14 0.545 -3.995 -11.235 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -0.293 -6.585 -10.797 1.00 0.00 H new ATOM 0 HE22 GLN A 14 1.036 -7.553 -10.150 1.00 0.00 H new ATOM 183 N GLN A 15 2.819 -2.367 -6.977 1.00 0.00 N ATOM 184 CA GLN A 15 4.152 -2.283 -6.405 1.00 0.00 C ATOM 185 C GLN A 15 4.276 -3.230 -5.209 1.00 0.00 C ATOM 186 O GLN A 15 5.201 -4.038 -5.146 1.00 0.00 O ATOM 187 CB GLN A 15 4.488 -0.846 -6.004 1.00 0.00 C ATOM 188 CG GLN A 15 4.878 -0.012 -7.226 1.00 0.00 C ATOM 189 CD GLN A 15 6.019 -0.676 -8.000 1.00 0.00 C ATOM 190 OE1 GLN A 15 6.909 -1.293 -7.438 1.00 0.00 O ATOM 191 NE2 GLN A 15 5.944 -0.515 -9.318 1.00 0.00 N ATOM 0 H GLN A 15 2.378 -1.467 -7.164 1.00 0.00 H new ATOM 0 HA GLN A 15 4.872 -2.590 -7.164 1.00 0.00 H new ATOM 0 HB2 GLN A 15 3.629 -0.393 -5.509 1.00 0.00 H new ATOM 0 HB3 GLN A 15 5.307 -0.848 -5.284 1.00 0.00 H new ATOM 0 HG2 GLN A 15 4.014 0.110 -7.879 1.00 0.00 H new ATOM 0 HG3 GLN A 15 5.181 0.986 -6.908 1.00 0.00 H new ATOM 0 HE21 GLN A 15 5.172 0.013 -9.724 1.00 0.00 H new ATOM 0 HE22 GLN A 15 6.659 -0.920 -9.923 1.00 0.00 H new ATOM 200 N LEU A 16 3.331 -3.097 -4.290 1.00 0.00 N ATOM 201 CA LEU A 16 3.323 -3.930 -3.100 1.00 0.00 C ATOM 202 C LEU A 16 2.954 -5.363 -3.488 1.00 0.00 C ATOM 203 O LEU A 16 3.711 -6.297 -3.224 1.00 0.00 O ATOM 204 CB LEU A 16 2.410 -3.328 -2.030 1.00 0.00 C ATOM 205 CG LEU A 16 2.749 -1.904 -1.584 1.00 0.00 C ATOM 206 CD1 LEU A 16 1.568 -1.264 -0.852 1.00 0.00 C ATOM 207 CD2 LEU A 16 4.026 -1.882 -0.742 1.00 0.00 C ATOM 0 H LEU A 16 2.566 -2.425 -4.346 1.00 0.00 H new ATOM 0 HA LEU A 16 4.317 -3.966 -2.654 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.387 -3.336 -2.407 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.432 -3.977 -1.154 1.00 0.00 H new ATOM 0 HG LEU A 16 2.940 -1.304 -2.473 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.835 -0.253 -0.546 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.705 -1.226 -1.517 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.321 -1.857 0.029 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.244 -0.858 -0.438 1.00 0.00 H new ATOM 0 HD22 LEU A 16 3.888 -2.502 0.144 1.00 0.00 H new ATOM 0 HD23 LEU A 16 4.857 -2.270 -1.331 1.00 0.00 H new ATOM 219 N MET A 17 1.790 -5.493 -4.107 1.00 0.00 N ATOM 220 CA MET A 17 1.310 -6.797 -4.534 1.00 0.00 C ATOM 221 C MET A 17 2.456 -7.649 -5.085 1.00 0.00 C ATOM 222 O MET A 17 2.472 -8.865 -4.905 1.00 0.00 O ATOM 223 CB MET A 17 0.241 -6.619 -5.614 1.00 0.00 C ATOM 224 CG MET A 17 -1.110 -6.256 -4.993 1.00 0.00 C ATOM 225 SD MET A 17 -2.223 -7.647 -5.097 1.00 0.00 S ATOM 226 CE MET A 17 -3.057 -7.263 -6.627 1.00 0.00 C ATOM 0 H MET A 17 1.165 -4.717 -4.323 1.00 0.00 H new ATOM 0 HA MET A 17 0.885 -7.308 -3.670 1.00 0.00 H new ATOM 0 HB2 MET A 17 0.548 -5.837 -6.309 1.00 0.00 H new ATOM 0 HB3 MET A 17 0.145 -7.539 -6.191 1.00 0.00 H new ATOM 0 HG2 MET A 17 -0.974 -5.965 -3.951 1.00 0.00 H new ATOM 0 HG3 MET A 17 -1.538 -5.397 -5.510 1.00 0.00 H new ATOM 0 HE1 MET A 17 -3.793 -8.037 -6.844 1.00 0.00 H new ATOM 0 HE2 MET A 17 -3.559 -6.300 -6.536 1.00 0.00 H new ATOM 0 HE3 MET A 17 -2.329 -7.217 -7.437 1.00 0.00 H new ATOM 236 N ASP A 18 3.386 -6.976 -5.746 1.00 0.00 N ATOM 237 CA ASP A 18 4.533 -7.655 -6.325 1.00 0.00 C ATOM 238 C ASP A 18 5.364 -8.287 -5.206 1.00 0.00 C ATOM 239 O ASP A 18 5.679 -9.475 -5.257 1.00 0.00 O ATOM 240 CB ASP A 18 5.429 -6.675 -7.084 1.00 0.00 C ATOM 241 CG ASP A 18 6.824 -7.204 -7.424 1.00 0.00 C ATOM 242 OD1 ASP A 18 6.957 -8.445 -7.500 1.00 0.00 O ATOM 243 OD2 ASP A 18 7.725 -6.356 -7.599 1.00 0.00 O ATOM 0 H ASP A 18 3.369 -5.967 -5.894 1.00 0.00 H new ATOM 0 HA ASP A 18 4.163 -8.413 -7.016 1.00 0.00 H new ATOM 0 HB2 ASP A 18 4.929 -6.391 -8.010 1.00 0.00 H new ATOM 0 HB3 ASP A 18 5.536 -5.768 -6.489 1.00 0.00 H new ATOM 248 N MET A 19 5.695 -7.464 -4.222 1.00 0.00 N ATOM 249 CA MET A 19 6.483 -7.927 -3.093 1.00 0.00 C ATOM 250 C MET A 19 5.936 -9.247 -2.547 1.00 0.00 C ATOM 251 O MET A 19 6.694 -10.082 -2.055 1.00 0.00 O ATOM 252 CB MET A 19 6.463 -6.869 -1.988 1.00 0.00 C ATOM 253 CG MET A 19 7.444 -5.736 -2.295 1.00 0.00 C ATOM 254 SD MET A 19 8.632 -5.581 -0.972 1.00 0.00 S ATOM 255 CE MET A 19 7.537 -5.196 0.384 1.00 0.00 C ATOM 0 H MET A 19 5.432 -6.479 -4.183 1.00 0.00 H new ATOM 0 HA MET A 19 7.506 -8.092 -3.431 1.00 0.00 H new ATOM 0 HB2 MET A 19 5.456 -6.465 -1.885 1.00 0.00 H new ATOM 0 HB3 MET A 19 6.721 -7.329 -1.034 1.00 0.00 H new ATOM 0 HG2 MET A 19 7.958 -5.934 -3.235 1.00 0.00 H new ATOM 0 HG3 MET A 19 6.902 -4.799 -2.420 1.00 0.00 H new ATOM 0 HE1 MET A 19 8.049 -4.543 1.091 1.00 0.00 H new ATOM 0 HE2 MET A 19 6.649 -4.693 0.003 1.00 0.00 H new ATOM 0 HE3 MET A 19 7.244 -6.117 0.888 1.00 0.00 H new ATOM 265 N GLY A 20 4.623 -9.395 -2.651 1.00 0.00 N ATOM 266 CA GLY A 20 3.966 -10.600 -2.173 1.00 0.00 C ATOM 267 C GLY A 20 2.948 -10.272 -1.079 1.00 0.00 C ATOM 268 O GLY A 20 3.137 -10.641 0.080 1.00 0.00 O ATOM 0 H GLY A 20 3.997 -8.701 -3.059 1.00 0.00 H new ATOM 0 HA2 GLY A 20 3.465 -11.099 -3.003 1.00 0.00 H new ATOM 0 HA3 GLY A 20 4.711 -11.295 -1.785 1.00 0.00 H new ATOM 272 N PHE A 21 1.892 -9.581 -1.484 1.00 0.00 N ATOM 273 CA PHE A 21 0.845 -9.200 -0.552 1.00 0.00 C ATOM 274 C PHE A 21 -0.540 -9.427 -1.161 1.00 0.00 C ATOM 275 O PHE A 21 -0.671 -9.588 -2.373 1.00 0.00 O ATOM 276 CB PHE A 21 1.024 -7.707 -0.265 1.00 0.00 C ATOM 277 CG PHE A 21 2.101 -7.399 0.776 1.00 0.00 C ATOM 278 CD1 PHE A 21 2.166 -8.126 1.924 1.00 0.00 C ATOM 279 CD2 PHE A 21 2.995 -6.397 0.555 1.00 0.00 C ATOM 280 CE1 PHE A 21 3.166 -7.839 2.891 1.00 0.00 C ATOM 281 CE2 PHE A 21 3.994 -6.111 1.521 1.00 0.00 C ATOM 282 CZ PHE A 21 4.059 -6.838 2.669 1.00 0.00 C ATOM 0 H PHE A 21 1.739 -9.275 -2.445 1.00 0.00 H new ATOM 0 HA PHE A 21 0.917 -9.801 0.355 1.00 0.00 H new ATOM 0 HB2 PHE A 21 1.275 -7.196 -1.195 1.00 0.00 H new ATOM 0 HB3 PHE A 21 0.074 -7.297 0.078 1.00 0.00 H new ATOM 0 HD1 PHE A 21 1.457 -8.922 2.100 1.00 0.00 H new ATOM 0 HD2 PHE A 21 2.944 -5.819 -0.356 1.00 0.00 H new ATOM 0 HE1 PHE A 21 3.217 -8.416 3.803 1.00 0.00 H new ATOM 0 HE2 PHE A 21 4.703 -5.316 1.345 1.00 0.00 H new ATOM 0 HZ PHE A 21 4.820 -6.620 3.404 1.00 0.00 H new ATOM 292 N THR A 22 -1.539 -9.434 -0.291 1.00 0.00 N ATOM 293 CA THR A 22 -2.910 -9.639 -0.727 1.00 0.00 C ATOM 294 C THR A 22 -3.540 -8.310 -1.148 1.00 0.00 C ATOM 295 O THR A 22 -3.414 -7.309 -0.445 1.00 0.00 O ATOM 296 CB THR A 22 -3.667 -10.339 0.404 1.00 0.00 C ATOM 297 OG1 THR A 22 -3.933 -9.298 1.339 1.00 0.00 O ATOM 298 CG2 THR A 22 -2.784 -11.320 1.179 1.00 0.00 C ATOM 0 H THR A 22 -1.426 -9.301 0.714 1.00 0.00 H new ATOM 0 HA THR A 22 -2.953 -10.277 -1.610 1.00 0.00 H new ATOM 0 HB THR A 22 -4.525 -10.870 -0.007 1.00 0.00 H new ATOM 0 HG1 THR A 22 -4.423 -9.663 2.105 1.00 0.00 H new ATOM 0 HG21 THR A 22 -3.369 -11.789 1.970 1.00 0.00 H new ATOM 0 HG22 THR A 22 -2.410 -12.087 0.501 1.00 0.00 H new ATOM 0 HG23 THR A 22 -1.944 -10.783 1.619 1.00 0.00 H new ATOM 306 N ARG A 23 -4.205 -8.344 -2.294 1.00 0.00 N ATOM 307 CA ARG A 23 -4.856 -7.155 -2.817 1.00 0.00 C ATOM 308 C ARG A 23 -5.674 -6.471 -1.720 1.00 0.00 C ATOM 309 O ARG A 23 -5.509 -5.279 -1.469 1.00 0.00 O ATOM 310 CB ARG A 23 -5.776 -7.501 -3.990 1.00 0.00 C ATOM 311 CG ARG A 23 -6.412 -6.240 -4.579 1.00 0.00 C ATOM 312 CD ARG A 23 -7.382 -6.591 -5.708 1.00 0.00 C ATOM 313 NE ARG A 23 -8.096 -5.376 -6.158 1.00 0.00 N ATOM 314 CZ ARG A 23 -7.561 -4.444 -6.959 1.00 0.00 C ATOM 315 NH1 ARG A 23 -6.304 -4.583 -7.402 1.00 0.00 N ATOM 316 NH2 ARG A 23 -8.283 -3.373 -7.316 1.00 0.00 N ATOM 0 H ARG A 23 -4.307 -9.176 -2.875 1.00 0.00 H new ATOM 0 HA ARG A 23 -4.077 -6.479 -3.169 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.208 -8.020 -4.762 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -6.557 -8.184 -3.655 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -6.941 -5.696 -3.797 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -5.633 -5.578 -4.957 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -6.837 -7.033 -6.542 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -8.098 -7.337 -5.364 1.00 0.00 H new ATOM 0 HE ARG A 23 -9.055 -5.239 -5.839 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -5.754 -5.398 -7.130 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -5.897 -3.874 -8.012 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -9.240 -3.267 -6.978 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -7.876 -2.664 -7.926 1.00 0.00 H new ATOM 330 N GLU A 24 -6.540 -7.257 -1.096 1.00 0.00 N ATOM 331 CA GLU A 24 -7.385 -6.742 -0.032 1.00 0.00 C ATOM 332 C GLU A 24 -6.601 -5.759 0.840 1.00 0.00 C ATOM 333 O GLU A 24 -6.889 -4.563 0.846 1.00 0.00 O ATOM 334 CB GLU A 24 -7.961 -7.882 0.811 1.00 0.00 C ATOM 335 CG GLU A 24 -9.484 -7.775 0.908 1.00 0.00 C ATOM 336 CD GLU A 24 -10.107 -9.128 1.259 1.00 0.00 C ATOM 337 OE1 GLU A 24 -10.271 -9.938 0.321 1.00 0.00 O ATOM 338 OE2 GLU A 24 -10.405 -9.322 2.458 1.00 0.00 O ATOM 0 H GLU A 24 -6.674 -8.246 -1.307 1.00 0.00 H new ATOM 0 HA GLU A 24 -8.221 -6.209 -0.485 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -7.687 -8.840 0.369 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -7.526 -7.856 1.810 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -9.753 -7.039 1.666 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -9.888 -7.419 -0.040 1.00 0.00 H new ATOM 345 N HIS A 25 -5.625 -6.299 1.555 1.00 0.00 N ATOM 346 CA HIS A 25 -4.798 -5.484 2.428 1.00 0.00 C ATOM 347 C HIS A 25 -4.179 -4.338 1.626 1.00 0.00 C ATOM 348 O HIS A 25 -4.277 -3.177 2.019 1.00 0.00 O ATOM 349 CB HIS A 25 -3.750 -6.342 3.141 1.00 0.00 C ATOM 350 CG HIS A 25 -3.423 -5.877 4.540 1.00 0.00 C ATOM 351 ND1 HIS A 25 -2.250 -5.213 4.854 1.00 0.00 N ATOM 352 CD2 HIS A 25 -4.128 -5.986 5.702 1.00 0.00 C ATOM 353 CE1 HIS A 25 -2.259 -4.941 6.151 1.00 0.00 C ATOM 354 NE2 HIS A 25 -3.423 -5.421 6.675 1.00 0.00 N ATOM 0 H HIS A 25 -5.388 -7.291 1.547 1.00 0.00 H new ATOM 0 HA HIS A 25 -5.415 -5.042 3.210 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -4.107 -7.371 3.185 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -2.835 -6.347 2.548 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -5.096 -6.453 5.812 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -1.481 -4.429 6.697 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -3.705 -5.357 7.653 1.00 0.00 H new ATOM 362 N ALA A 26 -3.555 -4.704 0.516 1.00 0.00 N ATOM 363 CA ALA A 26 -2.920 -3.721 -0.345 1.00 0.00 C ATOM 364 C ALA A 26 -3.847 -2.513 -0.502 1.00 0.00 C ATOM 365 O ALA A 26 -3.419 -1.372 -0.333 1.00 0.00 O ATOM 366 CB ALA A 26 -2.572 -4.367 -1.687 1.00 0.00 C ATOM 0 H ALA A 26 -3.476 -5.668 0.193 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.989 -3.367 0.097 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -2.096 -3.630 -2.333 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -1.889 -5.201 -1.523 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.483 -4.731 -2.162 1.00 0.00 H new ATOM 372 N MET A 27 -5.098 -2.805 -0.822 1.00 0.00 N ATOM 373 CA MET A 27 -6.089 -1.758 -1.003 1.00 0.00 C ATOM 374 C MET A 27 -6.278 -0.953 0.284 1.00 0.00 C ATOM 375 O MET A 27 -6.060 0.258 0.301 1.00 0.00 O ATOM 376 CB MET A 27 -7.423 -2.382 -1.416 1.00 0.00 C ATOM 377 CG MET A 27 -7.766 -2.035 -2.866 1.00 0.00 C ATOM 378 SD MET A 27 -8.676 -0.501 -2.928 1.00 0.00 S ATOM 379 CE MET A 27 -7.360 0.655 -2.587 1.00 0.00 C ATOM 0 H MET A 27 -5.449 -3.753 -0.961 1.00 0.00 H new ATOM 0 HA MET A 27 -5.737 -1.083 -1.783 1.00 0.00 H new ATOM 0 HB2 MET A 27 -7.373 -3.465 -1.300 1.00 0.00 H new ATOM 0 HB3 MET A 27 -8.214 -2.026 -0.756 1.00 0.00 H new ATOM 0 HG2 MET A 27 -6.852 -1.949 -3.454 1.00 0.00 H new ATOM 0 HG3 MET A 27 -8.357 -2.836 -3.310 1.00 0.00 H new ATOM 0 HE1 MET A 27 -7.678 1.660 -2.863 1.00 0.00 H new ATOM 0 HE2 MET A 27 -7.120 0.629 -1.524 1.00 0.00 H new ATOM 0 HE3 MET A 27 -6.477 0.382 -3.165 1.00 0.00 H new ATOM 389 N GLU A 28 -6.681 -1.658 1.331 1.00 0.00 N ATOM 390 CA GLU A 28 -6.901 -1.024 2.620 1.00 0.00 C ATOM 391 C GLU A 28 -5.661 -0.234 3.042 1.00 0.00 C ATOM 392 O GLU A 28 -5.776 0.826 3.655 1.00 0.00 O ATOM 393 CB GLU A 28 -7.279 -2.059 3.682 1.00 0.00 C ATOM 394 CG GLU A 28 -7.874 -1.383 4.919 1.00 0.00 C ATOM 395 CD GLU A 28 -9.363 -1.090 4.721 1.00 0.00 C ATOM 396 OE1 GLU A 28 -10.148 -2.059 4.803 1.00 0.00 O ATOM 397 OE2 GLU A 28 -9.682 0.097 4.493 1.00 0.00 O ATOM 0 H GLU A 28 -6.861 -2.662 1.313 1.00 0.00 H new ATOM 0 HA GLU A 28 -7.735 -0.329 2.523 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -7.999 -2.765 3.267 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -6.397 -2.633 3.966 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -7.739 -2.025 5.789 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -7.341 -0.454 5.122 1.00 0.00 H new ATOM 404 N ALA A 29 -4.504 -0.780 2.696 1.00 0.00 N ATOM 405 CA ALA A 29 -3.244 -0.139 3.032 1.00 0.00 C ATOM 406 C ALA A 29 -3.217 1.268 2.430 1.00 0.00 C ATOM 407 O ALA A 29 -3.268 2.259 3.156 1.00 0.00 O ATOM 408 CB ALA A 29 -2.084 -1.006 2.541 1.00 0.00 C ATOM 0 H ALA A 29 -4.413 -1.659 2.187 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.140 -0.037 4.112 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -1.139 -0.525 2.793 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -2.133 -1.984 3.020 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -2.153 -1.127 1.460 1.00 0.00 H new ATOM 414 N LEU A 30 -3.135 1.309 1.108 1.00 0.00 N ATOM 415 CA LEU A 30 -3.100 2.578 0.400 1.00 0.00 C ATOM 416 C LEU A 30 -4.142 3.522 1.002 1.00 0.00 C ATOM 417 O LEU A 30 -3.801 4.598 1.492 1.00 0.00 O ATOM 418 CB LEU A 30 -3.267 2.356 -1.105 1.00 0.00 C ATOM 419 CG LEU A 30 -1.974 2.224 -1.911 1.00 0.00 C ATOM 420 CD1 LEU A 30 -2.265 1.781 -3.346 1.00 0.00 C ATOM 421 CD2 LEU A 30 -1.163 3.521 -1.865 1.00 0.00 C ATOM 0 H LEU A 30 -3.092 0.485 0.509 1.00 0.00 H new ATOM 0 HA LEU A 30 -2.128 3.056 0.523 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -3.859 1.453 -1.255 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -3.843 3.187 -1.513 1.00 0.00 H new ATOM 0 HG LEU A 30 -1.364 1.447 -1.451 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -1.329 1.695 -3.897 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -2.769 0.814 -3.333 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -2.905 2.518 -3.831 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -0.249 3.399 -2.446 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -1.754 4.335 -2.285 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -0.907 3.754 -0.831 1.00 0.00 H new ATOM 433 N LEU A 31 -5.392 3.086 0.946 1.00 0.00 N ATOM 434 CA LEU A 31 -6.486 3.879 1.480 1.00 0.00 C ATOM 435 C LEU A 31 -6.073 4.467 2.830 1.00 0.00 C ATOM 436 O LEU A 31 -5.983 5.684 2.980 1.00 0.00 O ATOM 437 CB LEU A 31 -7.771 3.049 1.538 1.00 0.00 C ATOM 438 CG LEU A 31 -8.368 2.642 0.189 1.00 0.00 C ATOM 439 CD1 LEU A 31 -9.001 1.252 0.267 1.00 0.00 C ATOM 440 CD2 LEU A 31 -9.357 3.696 -0.313 1.00 0.00 C ATOM 0 H LEU A 31 -5.671 2.193 0.539 1.00 0.00 H new ATOM 0 HA LEU A 31 -6.705 4.718 0.820 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -7.570 2.144 2.112 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -8.522 3.616 2.089 1.00 0.00 H new ATOM 0 HG LEU A 31 -7.560 2.587 -0.540 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -9.418 0.987 -0.705 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -8.242 0.522 0.548 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -9.795 1.255 1.014 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -9.767 3.382 -1.273 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -10.167 3.808 0.408 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -8.843 4.650 -0.432 1.00 0.00 H new ATOM 452 N ASN A 32 -5.832 3.574 3.779 1.00 0.00 N ATOM 453 CA ASN A 32 -5.430 3.990 5.113 1.00 0.00 C ATOM 454 C ASN A 32 -4.234 4.939 5.008 1.00 0.00 C ATOM 455 O ASN A 32 -4.277 6.057 5.519 1.00 0.00 O ATOM 456 CB ASN A 32 -5.007 2.788 5.960 1.00 0.00 C ATOM 457 CG ASN A 32 -6.168 2.290 6.823 1.00 0.00 C ATOM 458 OD1 ASN A 32 -6.106 2.271 8.041 1.00 0.00 O ATOM 459 ND2 ASN A 32 -7.228 1.890 6.126 1.00 0.00 N ATOM 0 H ASN A 32 -5.907 2.565 3.651 1.00 0.00 H new ATOM 0 HA ASN A 32 -6.281 4.482 5.584 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -4.661 1.984 5.310 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -4.168 3.065 6.598 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -8.055 1.541 6.611 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -7.214 1.932 5.107 1.00 0.00 H new ATOM 466 N THR A 33 -3.195 4.458 4.341 1.00 0.00 N ATOM 467 CA THR A 33 -1.989 5.249 4.163 1.00 0.00 C ATOM 468 C THR A 33 -2.185 6.274 3.044 1.00 0.00 C ATOM 469 O THR A 33 -3.313 6.654 2.735 1.00 0.00 O ATOM 470 CB THR A 33 -0.826 4.288 3.910 1.00 0.00 C ATOM 471 OG1 THR A 33 -1.179 3.627 2.698 1.00 0.00 O ATOM 472 CG2 THR A 33 -0.762 3.162 4.944 1.00 0.00 C ATOM 0 H THR A 33 -3.163 3.531 3.917 1.00 0.00 H new ATOM 0 HA THR A 33 -1.761 5.829 5.057 1.00 0.00 H new ATOM 0 HB THR A 33 0.112 4.843 3.919 1.00 0.00 H new ATOM 0 HG1 THR A 33 -2.139 3.428 2.701 1.00 0.00 H new ATOM 0 HG21 THR A 33 0.081 2.509 4.719 1.00 0.00 H new ATOM 0 HG22 THR A 33 -0.635 3.589 5.939 1.00 0.00 H new ATOM 0 HG23 THR A 33 -1.687 2.586 4.912 1.00 0.00 H new ATOM 480 N SER A 34 -1.068 6.692 2.466 1.00 0.00 N ATOM 481 CA SER A 34 -1.102 7.665 1.388 1.00 0.00 C ATOM 482 C SER A 34 -0.013 7.348 0.362 1.00 0.00 C ATOM 483 O SER A 34 -0.270 7.344 -0.841 1.00 0.00 O ATOM 484 CB SER A 34 -0.929 9.088 1.924 1.00 0.00 C ATOM 485 OG SER A 34 -1.844 10.000 1.323 1.00 0.00 O ATOM 0 H SER A 34 -0.134 6.374 2.724 1.00 0.00 H new ATOM 0 HA SER A 34 -2.077 7.604 0.904 1.00 0.00 H new ATOM 0 HB2 SER A 34 -1.074 9.088 3.004 1.00 0.00 H new ATOM 0 HB3 SER A 34 0.091 9.424 1.739 1.00 0.00 H new ATOM 0 HG SER A 34 -1.703 10.896 1.693 1.00 0.00 H new ATOM 491 N THR A 35 1.181 7.090 0.875 1.00 0.00 N ATOM 492 CA THR A 35 2.311 6.773 0.018 1.00 0.00 C ATOM 493 C THR A 35 2.829 5.365 0.318 1.00 0.00 C ATOM 494 O THR A 35 2.324 4.692 1.216 1.00 0.00 O ATOM 495 CB THR A 35 3.369 7.862 0.207 1.00 0.00 C ATOM 496 OG1 THR A 35 3.795 7.701 1.557 1.00 0.00 O ATOM 497 CG2 THR A 35 2.772 9.270 0.170 1.00 0.00 C ATOM 0 H THR A 35 1.391 7.094 1.873 1.00 0.00 H new ATOM 0 HA THR A 35 2.019 6.762 -1.032 1.00 0.00 H new ATOM 0 HB THR A 35 4.129 7.769 -0.569 1.00 0.00 H new ATOM 0 HG1 THR A 35 4.483 8.367 1.765 1.00 0.00 H new ATOM 0 HG21 THR A 35 3.565 10.005 0.309 1.00 0.00 H new ATOM 0 HG22 THR A 35 2.289 9.435 -0.793 1.00 0.00 H new ATOM 0 HG23 THR A 35 2.037 9.374 0.968 1.00 0.00 H new ATOM 505 N MET A 36 3.830 4.961 -0.450 1.00 0.00 N ATOM 506 CA MET A 36 4.421 3.645 -0.278 1.00 0.00 C ATOM 507 C MET A 36 5.046 3.502 1.111 1.00 0.00 C ATOM 508 O MET A 36 4.725 2.570 1.847 1.00 0.00 O ATOM 509 CB MET A 36 5.495 3.424 -1.346 1.00 0.00 C ATOM 510 CG MET A 36 5.079 2.322 -2.322 1.00 0.00 C ATOM 511 SD MET A 36 6.354 2.078 -3.547 1.00 0.00 S ATOM 512 CE MET A 36 6.786 0.379 -3.210 1.00 0.00 C ATOM 0 H MET A 36 4.247 5.522 -1.193 1.00 0.00 H new ATOM 0 HA MET A 36 3.634 2.898 -0.381 1.00 0.00 H new ATOM 0 HB2 MET A 36 5.667 4.352 -1.891 1.00 0.00 H new ATOM 0 HB3 MET A 36 6.438 3.155 -0.869 1.00 0.00 H new ATOM 0 HG2 MET A 36 4.901 1.393 -1.780 1.00 0.00 H new ATOM 0 HG3 MET A 36 4.142 2.591 -2.809 1.00 0.00 H new ATOM 0 HE1 MET A 36 7.383 -0.015 -4.032 1.00 0.00 H new ATOM 0 HE2 MET A 36 7.362 0.326 -2.286 1.00 0.00 H new ATOM 0 HE3 MET A 36 5.877 -0.214 -3.106 1.00 0.00 H new ATOM 522 N GLU A 37 5.926 4.440 1.428 1.00 0.00 N ATOM 523 CA GLU A 37 6.598 4.430 2.717 1.00 0.00 C ATOM 524 C GLU A 37 5.629 3.998 3.818 1.00 0.00 C ATOM 525 O GLU A 37 5.999 3.242 4.715 1.00 0.00 O ATOM 526 CB GLU A 37 7.207 5.799 3.027 1.00 0.00 C ATOM 527 CG GLU A 37 8.665 5.663 3.472 1.00 0.00 C ATOM 528 CD GLU A 37 9.565 6.633 2.705 1.00 0.00 C ATOM 529 OE1 GLU A 37 9.117 7.782 2.500 1.00 0.00 O ATOM 530 OE2 GLU A 37 10.682 6.204 2.341 1.00 0.00 O ATOM 0 H GLU A 37 6.189 5.212 0.815 1.00 0.00 H new ATOM 0 HA GLU A 37 7.413 3.707 2.675 1.00 0.00 H new ATOM 0 HB2 GLU A 37 7.151 6.435 2.143 1.00 0.00 H new ATOM 0 HB3 GLU A 37 6.628 6.289 3.810 1.00 0.00 H new ATOM 0 HG2 GLU A 37 8.742 5.858 4.542 1.00 0.00 H new ATOM 0 HG3 GLU A 37 9.005 4.640 3.309 1.00 0.00 H new ATOM 537 N GLN A 38 4.406 4.497 3.715 1.00 0.00 N ATOM 538 CA GLN A 38 3.380 4.172 4.691 1.00 0.00 C ATOM 539 C GLN A 38 2.728 2.830 4.350 1.00 0.00 C ATOM 540 O GLN A 38 2.595 1.964 5.213 1.00 0.00 O ATOM 541 CB GLN A 38 2.332 5.284 4.777 1.00 0.00 C ATOM 542 CG GLN A 38 2.909 6.530 5.453 1.00 0.00 C ATOM 543 CD GLN A 38 1.948 7.714 5.330 1.00 0.00 C ATOM 544 OE1 GLN A 38 0.975 7.836 6.055 1.00 0.00 O ATOM 545 NE2 GLN A 38 2.275 8.579 4.373 1.00 0.00 N ATOM 0 H GLN A 38 4.102 5.124 2.970 1.00 0.00 H new ATOM 0 HA GLN A 38 3.852 4.086 5.670 1.00 0.00 H new ATOM 0 HB2 GLN A 38 1.983 5.538 3.776 1.00 0.00 H new ATOM 0 HB3 GLN A 38 1.466 4.930 5.337 1.00 0.00 H new ATOM 0 HG2 GLN A 38 3.102 6.321 6.505 1.00 0.00 H new ATOM 0 HG3 GLN A 38 3.866 6.785 4.998 1.00 0.00 H new ATOM 0 HE21 GLN A 38 3.104 8.417 3.801 1.00 0.00 H new ATOM 0 HE22 GLN A 38 1.697 9.404 4.212 1.00 0.00 H new ATOM 554 N ALA A 39 2.340 2.700 3.090 1.00 0.00 N ATOM 555 CA ALA A 39 1.706 1.479 2.625 1.00 0.00 C ATOM 556 C ALA A 39 2.527 0.274 3.088 1.00 0.00 C ATOM 557 O ALA A 39 1.987 -0.659 3.679 1.00 0.00 O ATOM 558 CB ALA A 39 1.554 1.530 1.103 1.00 0.00 C ATOM 0 H ALA A 39 2.453 3.420 2.377 1.00 0.00 H new ATOM 0 HA ALA A 39 0.707 1.380 3.050 1.00 0.00 H new ATOM 0 HB1 ALA A 39 1.078 0.614 0.754 1.00 0.00 H new ATOM 0 HB2 ALA A 39 0.938 2.386 0.827 1.00 0.00 H new ATOM 0 HB3 ALA A 39 2.537 1.627 0.642 1.00 0.00 H new ATOM 564 N THR A 40 3.820 0.334 2.803 1.00 0.00 N ATOM 565 CA THR A 40 4.721 -0.740 3.183 1.00 0.00 C ATOM 566 C THR A 40 4.462 -1.166 4.629 1.00 0.00 C ATOM 567 O THR A 40 4.133 -2.322 4.891 1.00 0.00 O ATOM 568 CB THR A 40 6.154 -0.265 2.937 1.00 0.00 C ATOM 569 OG1 THR A 40 6.070 0.477 1.723 1.00 0.00 O ATOM 570 CG2 THR A 40 7.104 -1.417 2.604 1.00 0.00 C ATOM 0 H THR A 40 4.265 1.110 2.313 1.00 0.00 H new ATOM 0 HA THR A 40 4.551 -1.631 2.579 1.00 0.00 H new ATOM 0 HB THR A 40 6.518 0.262 3.819 1.00 0.00 H new ATOM 0 HG1 THR A 40 5.940 1.426 1.928 1.00 0.00 H new ATOM 0 HG21 THR A 40 8.107 -1.025 2.439 1.00 0.00 H new ATOM 0 HG22 THR A 40 7.123 -2.124 3.433 1.00 0.00 H new ATOM 0 HG23 THR A 40 6.759 -1.924 1.703 1.00 0.00 H new ATOM 578 N GLU A 41 4.621 -0.209 5.532 1.00 0.00 N ATOM 579 CA GLU A 41 4.408 -0.470 6.945 1.00 0.00 C ATOM 580 C GLU A 41 3.139 -1.301 7.147 1.00 0.00 C ATOM 581 O GLU A 41 3.202 -2.431 7.628 1.00 0.00 O ATOM 582 CB GLU A 41 4.342 0.835 7.740 1.00 0.00 C ATOM 583 CG GLU A 41 4.544 0.578 9.235 1.00 0.00 C ATOM 584 CD GLU A 41 5.209 1.778 9.913 1.00 0.00 C ATOM 585 OE1 GLU A 41 4.657 2.890 9.766 1.00 0.00 O ATOM 586 OE2 GLU A 41 6.254 1.556 10.562 1.00 0.00 O ATOM 0 H GLU A 41 4.895 0.749 5.312 1.00 0.00 H new ATOM 0 HA GLU A 41 5.256 -1.043 7.320 1.00 0.00 H new ATOM 0 HB2 GLU A 41 5.106 1.524 7.379 1.00 0.00 H new ATOM 0 HB3 GLU A 41 3.377 1.316 7.577 1.00 0.00 H new ATOM 0 HG2 GLU A 41 3.582 0.377 9.706 1.00 0.00 H new ATOM 0 HG3 GLU A 41 5.160 -0.311 9.375 1.00 0.00 H new ATOM 593 N TYR A 42 2.016 -0.708 6.768 1.00 0.00 N ATOM 594 CA TYR A 42 0.734 -1.379 6.901 1.00 0.00 C ATOM 595 C TYR A 42 0.854 -2.864 6.554 1.00 0.00 C ATOM 596 O TYR A 42 0.532 -3.725 7.372 1.00 0.00 O ATOM 597 CB TYR A 42 -0.200 -0.706 5.894 1.00 0.00 C ATOM 598 CG TYR A 42 -1.668 -1.116 6.037 1.00 0.00 C ATOM 599 CD1 TYR A 42 -2.133 -2.248 5.399 1.00 0.00 C ATOM 600 CD2 TYR A 42 -2.525 -0.353 6.803 1.00 0.00 C ATOM 601 CE1 TYR A 42 -3.514 -2.633 5.533 1.00 0.00 C ATOM 602 CE2 TYR A 42 -3.906 -0.739 6.937 1.00 0.00 C ATOM 603 CZ TYR A 42 -4.332 -1.860 6.296 1.00 0.00 C ATOM 604 OH TYR A 42 -5.637 -2.224 6.423 1.00 0.00 O ATOM 0 H TYR A 42 1.968 0.229 6.369 1.00 0.00 H new ATOM 0 HA TYR A 42 0.367 -1.307 7.925 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -0.122 0.375 6.008 1.00 0.00 H new ATOM 0 HB3 TYR A 42 0.137 -0.945 4.885 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -1.461 -2.845 4.800 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -2.161 0.533 7.302 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -3.892 -3.516 5.039 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -4.588 -0.151 7.533 1.00 0.00 H new ATOM 0 HH TYR A 42 -6.079 -1.637 7.071 1.00 0.00 H new ATOM 614 N LEU A 43 1.318 -3.120 5.340 1.00 0.00 N ATOM 615 CA LEU A 43 1.485 -4.486 4.875 1.00 0.00 C ATOM 616 C LEU A 43 2.520 -5.196 5.750 1.00 0.00 C ATOM 617 O LEU A 43 2.328 -6.349 6.133 1.00 0.00 O ATOM 618 CB LEU A 43 1.823 -4.507 3.383 1.00 0.00 C ATOM 619 CG LEU A 43 0.682 -4.142 2.431 1.00 0.00 C ATOM 620 CD1 LEU A 43 1.202 -3.347 1.232 1.00 0.00 C ATOM 621 CD2 LEU A 43 -0.093 -5.389 2.000 1.00 0.00 C ATOM 0 H LEU A 43 1.584 -2.404 4.664 1.00 0.00 H new ATOM 0 HA LEU A 43 0.551 -5.038 4.974 1.00 0.00 H new ATOM 0 HB2 LEU A 43 2.650 -3.818 3.208 1.00 0.00 H new ATOM 0 HB3 LEU A 43 2.179 -5.504 3.126 1.00 0.00 H new ATOM 0 HG LEU A 43 -0.016 -3.498 2.966 1.00 0.00 H new ATOM 0 HD11 LEU A 43 0.371 -3.100 0.571 1.00 0.00 H new ATOM 0 HD12 LEU A 43 1.673 -2.428 1.581 1.00 0.00 H new ATOM 0 HD13 LEU A 43 1.933 -3.945 0.688 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -0.898 -5.101 1.324 1.00 0.00 H new ATOM 0 HD22 LEU A 43 0.580 -6.078 1.490 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -0.514 -5.877 2.879 1.00 0.00 H new ATOM 633 N LEU A 44 3.594 -4.478 6.041 1.00 0.00 N ATOM 634 CA LEU A 44 4.660 -5.024 6.863 1.00 0.00 C ATOM 635 C LEU A 44 4.075 -5.507 8.192 1.00 0.00 C ATOM 636 O LEU A 44 4.282 -6.655 8.585 1.00 0.00 O ATOM 637 CB LEU A 44 5.790 -4.005 7.023 1.00 0.00 C ATOM 638 CG LEU A 44 6.709 -3.828 5.813 1.00 0.00 C ATOM 639 CD1 LEU A 44 7.474 -2.505 5.894 1.00 0.00 C ATOM 640 CD2 LEU A 44 7.649 -5.025 5.657 1.00 0.00 C ATOM 0 H LEU A 44 3.749 -3.522 5.722 1.00 0.00 H new ATOM 0 HA LEU A 44 5.110 -5.890 6.378 1.00 0.00 H new ATOM 0 HB2 LEU A 44 5.349 -3.038 7.264 1.00 0.00 H new ATOM 0 HB3 LEU A 44 6.400 -4.299 7.877 1.00 0.00 H new ATOM 0 HG LEU A 44 6.089 -3.787 4.917 1.00 0.00 H new ATOM 0 HD11 LEU A 44 8.120 -2.404 5.022 1.00 0.00 H new ATOM 0 HD12 LEU A 44 6.766 -1.676 5.919 1.00 0.00 H new ATOM 0 HD13 LEU A 44 8.082 -2.491 6.799 1.00 0.00 H new ATOM 0 HD21 LEU A 44 8.291 -4.873 4.789 1.00 0.00 H new ATOM 0 HD22 LEU A 44 8.265 -5.123 6.551 1.00 0.00 H new ATOM 0 HD23 LEU A 44 7.062 -5.933 5.519 1.00 0.00 H new ATOM 652 N THR A 45 3.358 -4.607 8.849 1.00 0.00 N ATOM 653 CA THR A 45 2.742 -4.928 10.125 1.00 0.00 C ATOM 654 C THR A 45 1.753 -6.084 9.965 1.00 0.00 C ATOM 655 O THR A 45 1.636 -6.932 10.849 1.00 0.00 O ATOM 656 CB THR A 45 2.101 -3.652 10.674 1.00 0.00 C ATOM 657 OG1 THR A 45 1.004 -3.409 9.797 1.00 0.00 O ATOM 658 CG2 THR A 45 2.997 -2.424 10.499 1.00 0.00 C ATOM 0 H THR A 45 3.190 -3.656 8.521 1.00 0.00 H new ATOM 0 HA THR A 45 3.483 -5.274 10.846 1.00 0.00 H new ATOM 0 HB THR A 45 1.873 -3.787 11.731 1.00 0.00 H new ATOM 0 HG1 THR A 45 1.293 -3.535 8.869 1.00 0.00 H new ATOM 0 HG21 THR A 45 2.495 -1.546 10.905 1.00 0.00 H new ATOM 0 HG22 THR A 45 3.937 -2.581 11.028 1.00 0.00 H new ATOM 0 HG23 THR A 45 3.198 -2.269 9.439 1.00 0.00 H new ATOM 666 N HIS A 46 1.067 -6.081 8.832 1.00 0.00 N ATOM 667 CA HIS A 46 0.092 -7.120 8.545 1.00 0.00 C ATOM 668 C HIS A 46 0.285 -7.623 7.113 1.00 0.00 C ATOM 669 O HIS A 46 -0.311 -7.092 6.178 1.00 0.00 O ATOM 670 CB HIS A 46 -1.329 -6.619 8.810 1.00 0.00 C ATOM 671 CG HIS A 46 -1.621 -6.343 10.266 1.00 0.00 C ATOM 672 ND1 HIS A 46 -1.015 -5.317 10.971 1.00 0.00 N ATOM 673 CD2 HIS A 46 -2.460 -6.968 11.141 1.00 0.00 C ATOM 674 CE1 HIS A 46 -1.475 -5.334 12.213 1.00 0.00 C ATOM 675 NE2 HIS A 46 -2.371 -6.358 12.317 1.00 0.00 N ATOM 0 H HIS A 46 1.167 -5.376 8.102 1.00 0.00 H new ATOM 0 HA HIS A 46 0.248 -7.966 9.215 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -1.494 -5.706 8.237 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -2.039 -7.359 8.442 1.00 0.00 H new ATOM 0 HD1 HIS A 46 -0.330 -4.660 10.597 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -3.090 -7.816 10.915 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -1.191 -4.656 13.004 1.00 0.00 H new ATOM 683 N PRO A 47 1.143 -8.671 6.983 1.00 0.00 N ATOM 684 CA PRO A 47 1.423 -9.252 5.681 1.00 0.00 C ATOM 685 C PRO A 47 0.250 -10.109 5.201 1.00 0.00 C ATOM 686 O PRO A 47 0.276 -10.636 4.089 1.00 0.00 O ATOM 687 CB PRO A 47 2.702 -10.050 5.874 1.00 0.00 C ATOM 688 CG PRO A 47 2.837 -10.267 7.372 1.00 0.00 C ATOM 689 CD PRO A 47 1.868 -9.326 8.068 1.00 0.00 C ATOM 0 HA PRO A 47 1.552 -8.500 4.903 1.00 0.00 H new ATOM 0 HB2 PRO A 47 2.652 -11.002 5.345 1.00 0.00 H new ATOM 0 HB3 PRO A 47 3.562 -9.510 5.479 1.00 0.00 H new ATOM 0 HG2 PRO A 47 2.615 -11.303 7.629 1.00 0.00 H new ATOM 0 HG3 PRO A 47 3.859 -10.070 7.696 1.00 0.00 H new ATOM 0 HD2 PRO A 47 1.190 -9.871 8.725 1.00 0.00 H new ATOM 0 HD3 PRO A 47 2.396 -8.600 8.686 1.00 0.00 H new TER 697 PRO A 47