USER MOD reduce.3.24.130724 H: found=0, std=0, add=366, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 366 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= -11.9! C(o=-12!,f=-8.4!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0.0504 USER MOD Single : A 29 ASN : amide:sc= -3.24! C(o=-3.2!,f=-3.2!) USER MOD Single : A 33 ASN : amide:sc= 0.0916 X(o=0.092,f=0) USER MOD Single : A 36 LYS NZ :NH3+ 156:sc= -0.554 (180deg=-2.06!) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 30.327 3.760 0.841 1.00 0.00 N ATOM 2 CA ALA A 1 29.217 2.827 1.167 1.00 0.00 C ATOM 3 C ALA A 1 28.984 1.837 0.031 1.00 0.00 C ATOM 4 O ALA A 1 27.900 1.790 -0.551 1.00 0.00 O ATOM 5 CB ALA A 1 27.942 3.605 1.458 1.00 0.00 C ATOM 0 H1 ALA A 1 30.466 4.424 1.630 1.00 0.00 H new ATOM 0 H2 ALA A 1 31.201 3.219 0.686 1.00 0.00 H new ATOM 0 H3 ALA A 1 30.092 4.292 -0.021 1.00 0.00 H new ATOM 0 HA ALA A 1 29.498 2.263 2.057 1.00 0.00 H new ATOM 0 HB1 ALA A 1 27.137 2.909 1.695 1.00 0.00 H new ATOM 0 HB2 ALA A 1 28.107 4.271 2.305 1.00 0.00 H new ATOM 0 HB3 ALA A 1 27.667 4.193 0.583 1.00 0.00 H new ATOM 13 N LYS A 2 30.007 1.046 -0.280 1.00 0.00 N ATOM 14 CA LYS A 2 29.910 0.057 -1.348 1.00 0.00 C ATOM 15 C LYS A 2 29.725 -1.347 -0.779 1.00 0.00 C ATOM 16 O LYS A 2 29.497 -2.301 -1.522 1.00 0.00 O ATOM 17 CB LYS A 2 31.158 0.100 -2.231 1.00 0.00 C ATOM 18 CG LYS A 2 32.460 0.066 -1.447 1.00 0.00 C ATOM 19 CD LYS A 2 33.312 -1.133 -1.832 1.00 0.00 C ATOM 20 CE LYS A 2 34.795 -0.797 -1.790 1.00 0.00 C ATOM 21 NZ LYS A 2 35.646 -2.012 -1.920 1.00 0.00 N ATOM 0 H LYS A 2 30.911 1.071 0.192 1.00 0.00 H new ATOM 0 HA LYS A 2 29.037 0.302 -1.953 1.00 0.00 H new ATOM 0 HB2 LYS A 2 31.136 -0.745 -2.919 1.00 0.00 H new ATOM 0 HB3 LYS A 2 31.133 1.005 -2.838 1.00 0.00 H new ATOM 0 HG2 LYS A 2 33.019 0.984 -1.628 1.00 0.00 H new ATOM 0 HG3 LYS A 2 32.242 0.031 -0.380 1.00 0.00 H new ATOM 0 HD2 LYS A 2 33.106 -1.961 -1.153 1.00 0.00 H new ATOM 0 HD3 LYS A 2 33.041 -1.467 -2.834 1.00 0.00 H new ATOM 0 HE2 LYS A 2 35.032 -0.101 -2.594 1.00 0.00 H new ATOM 0 HE3 LYS A 2 35.026 -0.291 -0.852 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 36.649 -1.739 -1.887 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 35.439 -2.666 -1.138 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 35.445 -2.481 -2.826 1.00 0.00 H new ATOM 35 N ILE A 3 29.825 -1.468 0.542 1.00 0.00 N ATOM 36 CA ILE A 3 29.666 -2.759 1.201 1.00 0.00 C ATOM 37 C ILE A 3 28.194 -3.067 1.453 1.00 0.00 C ATOM 38 O ILE A 3 27.733 -4.185 1.216 1.00 0.00 O ATOM 39 CB ILE A 3 30.427 -2.809 2.542 1.00 0.00 C ATOM 40 CG1 ILE A 3 31.918 -2.550 2.318 1.00 0.00 C ATOM 41 CG2 ILE A 3 30.216 -4.153 3.222 1.00 0.00 C ATOM 42 CD1 ILE A 3 32.415 -1.276 2.966 1.00 0.00 C ATOM 0 H ILE A 3 30.015 -0.690 1.174 1.00 0.00 H new ATOM 0 HA ILE A 3 30.084 -3.509 0.530 1.00 0.00 H new ATOM 0 HB ILE A 3 30.035 -2.028 3.193 1.00 0.00 H new ATOM 0 HG12 ILE A 3 32.488 -3.393 2.709 1.00 0.00 H new ATOM 0 HG13 ILE A 3 32.113 -2.503 1.247 1.00 0.00 H new ATOM 0 HG21 ILE A 3 30.759 -4.172 4.167 1.00 0.00 H new ATOM 0 HG22 ILE A 3 29.153 -4.302 3.412 1.00 0.00 H new ATOM 0 HG23 ILE A 3 30.584 -4.950 2.576 1.00 0.00 H new ATOM 0 HD11 ILE A 3 33.480 -1.157 2.766 1.00 0.00 H new ATOM 0 HD12 ILE A 3 31.872 -0.424 2.557 1.00 0.00 H new ATOM 0 HD13 ILE A 3 32.252 -1.328 4.042 1.00 0.00 H new ATOM 54 N PRO A 4 27.435 -2.073 1.939 1.00 0.00 N ATOM 55 CA PRO A 4 26.011 -2.230 2.227 1.00 0.00 C ATOM 56 C PRO A 4 25.139 -2.028 0.992 1.00 0.00 C ATOM 57 O PRO A 4 23.942 -1.761 1.103 1.00 0.00 O ATOM 58 CB PRO A 4 25.756 -1.124 3.245 1.00 0.00 C ATOM 59 CG PRO A 4 26.703 -0.037 2.858 1.00 0.00 C ATOM 60 CD PRO A 4 27.909 -0.712 2.250 1.00 0.00 C ATOM 0 HA PRO A 4 25.766 -3.232 2.579 1.00 0.00 H new ATOM 0 HB2 PRO A 4 24.722 -0.781 3.209 1.00 0.00 H new ATOM 0 HB3 PRO A 4 25.942 -1.469 4.262 1.00 0.00 H new ATOM 0 HG2 PRO A 4 26.240 0.645 2.145 1.00 0.00 H new ATOM 0 HG3 PRO A 4 26.988 0.556 3.727 1.00 0.00 H new ATOM 0 HD2 PRO A 4 28.248 -0.193 1.354 1.00 0.00 H new ATOM 0 HD3 PRO A 4 28.749 -0.730 2.945 1.00 0.00 H new ATOM 68 N ILE A 5 25.744 -2.157 -0.183 1.00 0.00 N ATOM 69 CA ILE A 5 25.024 -1.987 -1.435 1.00 0.00 C ATOM 70 C ILE A 5 23.669 -2.684 -1.391 1.00 0.00 C ATOM 71 O ILE A 5 22.650 -2.061 -1.094 1.00 0.00 O ATOM 72 CB ILE A 5 25.836 -2.537 -2.621 1.00 0.00 C ATOM 73 CG1 ILE A 5 26.725 -3.694 -2.164 1.00 0.00 C ATOM 74 CG2 ILE A 5 26.674 -1.432 -3.247 1.00 0.00 C ATOM 75 CD1 ILE A 5 26.904 -4.770 -3.213 1.00 0.00 C ATOM 0 H ILE A 5 26.733 -2.379 -0.293 1.00 0.00 H new ATOM 0 HA ILE A 5 24.870 -0.917 -1.572 1.00 0.00 H new ATOM 0 HB ILE A 5 25.143 -2.911 -3.375 1.00 0.00 H new ATOM 0 HG12 ILE A 5 27.704 -3.302 -1.887 1.00 0.00 H new ATOM 0 HG13 ILE A 5 26.295 -4.140 -1.267 1.00 0.00 H new ATOM 0 HG21 ILE A 5 27.243 -1.837 -4.084 1.00 0.00 H new ATOM 0 HG22 ILE A 5 26.020 -0.637 -3.603 1.00 0.00 H new ATOM 0 HG23 ILE A 5 27.361 -1.030 -2.502 1.00 0.00 H new ATOM 0 HD11 ILE A 5 27.546 -5.558 -2.820 1.00 0.00 H new ATOM 0 HD12 ILE A 5 25.932 -5.189 -3.474 1.00 0.00 H new ATOM 0 HD13 ILE A 5 27.363 -4.338 -4.102 1.00 0.00 H new ATOM 87 N LYS A 6 23.665 -3.978 -1.689 1.00 0.00 N ATOM 88 CA LYS A 6 22.434 -4.758 -1.684 1.00 0.00 C ATOM 89 C LYS A 6 21.509 -4.300 -0.562 1.00 0.00 C ATOM 90 O LYS A 6 20.286 -4.354 -0.690 1.00 0.00 O ATOM 91 CB LYS A 6 22.749 -6.247 -1.528 1.00 0.00 C ATOM 92 CG LYS A 6 23.499 -6.581 -0.249 1.00 0.00 C ATOM 93 CD LYS A 6 23.432 -8.068 0.062 1.00 0.00 C ATOM 94 CE LYS A 6 22.390 -8.370 1.128 1.00 0.00 C ATOM 95 NZ LYS A 6 21.527 -9.525 0.752 1.00 0.00 N ATOM 0 H LYS A 6 24.500 -4.509 -1.937 1.00 0.00 H new ATOM 0 HA LYS A 6 21.927 -4.601 -2.636 1.00 0.00 H new ATOM 0 HB2 LYS A 6 21.817 -6.811 -1.550 1.00 0.00 H new ATOM 0 HB3 LYS A 6 23.341 -6.576 -2.382 1.00 0.00 H new ATOM 0 HG2 LYS A 6 24.541 -6.275 -0.346 1.00 0.00 H new ATOM 0 HG3 LYS A 6 23.076 -6.015 0.581 1.00 0.00 H new ATOM 0 HD2 LYS A 6 23.194 -8.620 -0.847 1.00 0.00 H new ATOM 0 HD3 LYS A 6 24.409 -8.414 0.399 1.00 0.00 H new ATOM 0 HE2 LYS A 6 22.889 -8.583 2.073 1.00 0.00 H new ATOM 0 HE3 LYS A 6 21.768 -7.489 1.287 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 20.831 -9.698 1.505 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 21.030 -9.313 -0.137 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 22.117 -10.372 0.625 1.00 0.00 H new ATOM 109 N ALA A 7 22.102 -3.844 0.536 1.00 0.00 N ATOM 110 CA ALA A 7 21.334 -3.371 1.681 1.00 0.00 C ATOM 111 C ALA A 7 20.508 -2.144 1.317 1.00 0.00 C ATOM 112 O ALA A 7 19.300 -2.104 1.547 1.00 0.00 O ATOM 113 CB ALA A 7 22.261 -3.056 2.845 1.00 0.00 C ATOM 0 H ALA A 7 23.113 -3.792 0.657 1.00 0.00 H new ATOM 0 HA ALA A 7 20.649 -4.164 1.980 1.00 0.00 H new ATOM 0 HB1 ALA A 7 21.674 -2.704 3.693 1.00 0.00 H new ATOM 0 HB2 ALA A 7 22.806 -3.956 3.130 1.00 0.00 H new ATOM 0 HB3 ALA A 7 22.969 -2.282 2.547 1.00 0.00 H new ATOM 119 N ILE A 8 21.170 -1.146 0.748 1.00 0.00 N ATOM 120 CA ILE A 8 20.507 0.084 0.349 1.00 0.00 C ATOM 121 C ILE A 8 19.408 -0.189 -0.671 1.00 0.00 C ATOM 122 O ILE A 8 18.479 0.604 -0.825 1.00 0.00 O ATOM 123 CB ILE A 8 21.514 1.084 -0.244 1.00 0.00 C ATOM 124 CG1 ILE A 8 22.070 0.559 -1.570 1.00 0.00 C ATOM 125 CG2 ILE A 8 22.641 1.346 0.743 1.00 0.00 C ATOM 126 CD1 ILE A 8 21.840 1.494 -2.736 1.00 0.00 C ATOM 0 H ILE A 8 22.171 -1.166 0.552 1.00 0.00 H new ATOM 0 HA ILE A 8 20.059 0.515 1.245 1.00 0.00 H new ATOM 0 HB ILE A 8 20.999 2.025 -0.437 1.00 0.00 H new ATOM 0 HG12 ILE A 8 23.140 0.384 -1.461 1.00 0.00 H new ATOM 0 HG13 ILE A 8 21.610 -0.404 -1.791 1.00 0.00 H new ATOM 0 HG21 ILE A 8 23.346 2.055 0.310 1.00 0.00 H new ATOM 0 HG22 ILE A 8 22.229 1.759 1.664 1.00 0.00 H new ATOM 0 HG23 ILE A 8 23.156 0.411 0.964 1.00 0.00 H new ATOM 0 HD11 ILE A 8 22.260 1.057 -3.642 1.00 0.00 H new ATOM 0 HD12 ILE A 8 20.770 1.650 -2.871 1.00 0.00 H new ATOM 0 HD13 ILE A 8 22.324 2.450 -2.537 1.00 0.00 H new ATOM 138 N LYS A 9 19.520 -1.318 -1.363 1.00 0.00 N ATOM 139 CA LYS A 9 18.534 -1.698 -2.366 1.00 0.00 C ATOM 140 C LYS A 9 17.262 -2.213 -1.704 1.00 0.00 C ATOM 141 O LYS A 9 16.154 -1.837 -2.085 1.00 0.00 O ATOM 142 CB LYS A 9 19.107 -2.766 -3.298 1.00 0.00 C ATOM 143 CG LYS A 9 19.679 -2.203 -4.588 1.00 0.00 C ATOM 144 CD LYS A 9 21.137 -2.593 -4.768 1.00 0.00 C ATOM 145 CE LYS A 9 21.918 -1.509 -5.492 1.00 0.00 C ATOM 146 NZ LYS A 9 22.056 -1.797 -6.947 1.00 0.00 N ATOM 0 H LYS A 9 20.283 -1.985 -1.247 1.00 0.00 H new ATOM 0 HA LYS A 9 18.287 -0.813 -2.952 1.00 0.00 H new ATOM 0 HB2 LYS A 9 19.889 -3.314 -2.772 1.00 0.00 H new ATOM 0 HB3 LYS A 9 18.323 -3.483 -3.540 1.00 0.00 H new ATOM 0 HG2 LYS A 9 19.097 -2.567 -5.435 1.00 0.00 H new ATOM 0 HG3 LYS A 9 19.590 -1.117 -4.583 1.00 0.00 H new ATOM 0 HD2 LYS A 9 21.588 -2.779 -3.793 1.00 0.00 H new ATOM 0 HD3 LYS A 9 21.199 -3.525 -5.330 1.00 0.00 H new ATOM 0 HE2 LYS A 9 21.417 -0.550 -5.358 1.00 0.00 H new ATOM 0 HE3 LYS A 9 22.908 -1.416 -5.045 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 22.595 -1.033 -7.403 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 22.557 -2.699 -7.076 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 21.112 -1.860 -7.379 1.00 0.00 H new ATOM 160 N THR A 10 17.432 -3.073 -0.709 1.00 0.00 N ATOM 161 CA THR A 10 16.300 -3.639 0.012 1.00 0.00 C ATOM 162 C THR A 10 15.559 -2.559 0.789 1.00 0.00 C ATOM 163 O THR A 10 14.373 -2.699 1.089 1.00 0.00 O ATOM 164 CB THR A 10 16.772 -4.737 0.965 1.00 0.00 C ATOM 165 OG1 THR A 10 17.072 -5.925 0.255 1.00 0.00 O ATOM 166 CG2 THR A 10 15.754 -5.081 2.029 1.00 0.00 C ATOM 0 H THR A 10 18.343 -3.394 -0.383 1.00 0.00 H new ATOM 0 HA THR A 10 15.616 -4.072 -0.717 1.00 0.00 H new ATOM 0 HB THR A 10 17.661 -4.335 1.451 1.00 0.00 H new ATOM 0 HG1 THR A 10 17.374 -6.614 0.883 1.00 0.00 H new ATOM 0 HG21 THR A 10 16.151 -5.867 2.672 1.00 0.00 H new ATOM 0 HG22 THR A 10 15.540 -4.196 2.628 1.00 0.00 H new ATOM 0 HG23 THR A 10 14.836 -5.429 1.555 1.00 0.00 H new ATOM 174 N VAL A 11 16.261 -1.477 1.106 1.00 0.00 N ATOM 175 CA VAL A 11 15.661 -0.373 1.840 1.00 0.00 C ATOM 176 C VAL A 11 14.756 0.443 0.931 1.00 0.00 C ATOM 177 O VAL A 11 13.620 0.757 1.287 1.00 0.00 O ATOM 178 CB VAL A 11 16.731 0.549 2.449 1.00 0.00 C ATOM 179 CG1 VAL A 11 16.079 1.675 3.238 1.00 0.00 C ATOM 180 CG2 VAL A 11 17.678 -0.250 3.326 1.00 0.00 C ATOM 0 H VAL A 11 17.243 -1.342 0.866 1.00 0.00 H new ATOM 0 HA VAL A 11 15.073 -0.806 2.650 1.00 0.00 H new ATOM 0 HB VAL A 11 17.309 0.995 1.640 1.00 0.00 H new ATOM 0 HG11 VAL A 11 16.851 2.317 3.662 1.00 0.00 H new ATOM 0 HG12 VAL A 11 15.442 2.262 2.576 1.00 0.00 H new ATOM 0 HG13 VAL A 11 15.476 1.254 4.042 1.00 0.00 H new ATOM 0 HG21 VAL A 11 18.430 0.415 3.750 1.00 0.00 H new ATOM 0 HG22 VAL A 11 17.116 -0.723 4.131 1.00 0.00 H new ATOM 0 HG23 VAL A 11 18.169 -1.017 2.727 1.00 0.00 H new ATOM 190 N GLY A 12 15.263 0.770 -0.250 1.00 0.00 N ATOM 191 CA GLY A 12 14.483 1.533 -1.203 1.00 0.00 C ATOM 192 C GLY A 12 13.209 0.811 -1.586 1.00 0.00 C ATOM 193 O GLY A 12 12.169 1.436 -1.799 1.00 0.00 O ATOM 0 H GLY A 12 16.201 0.520 -0.565 1.00 0.00 H new ATOM 0 HA2 GLY A 12 14.237 2.505 -0.777 1.00 0.00 H new ATOM 0 HA3 GLY A 12 15.079 1.719 -2.096 1.00 0.00 H new ATOM 197 N LYS A 13 13.290 -0.513 -1.663 1.00 0.00 N ATOM 198 CA LYS A 13 12.135 -1.329 -2.011 1.00 0.00 C ATOM 199 C LYS A 13 11.221 -1.501 -0.805 1.00 0.00 C ATOM 200 O LYS A 13 10.014 -1.699 -0.950 1.00 0.00 O ATOM 201 CB LYS A 13 12.581 -2.697 -2.531 1.00 0.00 C ATOM 202 CG LYS A 13 13.481 -3.453 -1.568 1.00 0.00 C ATOM 203 CD LYS A 13 12.675 -4.332 -0.626 1.00 0.00 C ATOM 204 CE LYS A 13 12.691 -5.786 -1.070 1.00 0.00 C ATOM 205 NZ LYS A 13 11.383 -6.203 -1.647 1.00 0.00 N ATOM 0 H LYS A 13 14.144 -1.043 -1.489 1.00 0.00 H new ATOM 0 HA LYS A 13 11.582 -0.819 -2.800 1.00 0.00 H new ATOM 0 HB2 LYS A 13 11.699 -3.302 -2.740 1.00 0.00 H new ATOM 0 HB3 LYS A 13 13.107 -2.563 -3.476 1.00 0.00 H new ATOM 0 HG2 LYS A 13 14.182 -4.069 -2.131 1.00 0.00 H new ATOM 0 HG3 LYS A 13 14.073 -2.744 -0.989 1.00 0.00 H new ATOM 0 HD2 LYS A 13 13.081 -4.254 0.383 1.00 0.00 H new ATOM 0 HD3 LYS A 13 11.646 -3.975 -0.584 1.00 0.00 H new ATOM 0 HE2 LYS A 13 13.478 -5.931 -1.810 1.00 0.00 H new ATOM 0 HE3 LYS A 13 12.933 -6.423 -0.219 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 11.434 -7.200 -1.938 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 10.636 -6.088 -0.932 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 11.164 -5.612 -2.474 1.00 0.00 H new ATOM 219 N ALA A 14 11.802 -1.418 0.388 1.00 0.00 N ATOM 220 CA ALA A 14 11.034 -1.558 1.617 1.00 0.00 C ATOM 221 C ALA A 14 10.075 -0.389 1.786 1.00 0.00 C ATOM 222 O ALA A 14 8.877 -0.578 2.000 1.00 0.00 O ATOM 223 CB ALA A 14 11.966 -1.663 2.814 1.00 0.00 C ATOM 0 H ALA A 14 12.799 -1.255 0.528 1.00 0.00 H new ATOM 0 HA ALA A 14 10.447 -2.474 1.555 1.00 0.00 H new ATOM 0 HB1 ALA A 14 11.377 -1.767 3.725 1.00 0.00 H new ATOM 0 HB2 ALA A 14 12.611 -2.534 2.697 1.00 0.00 H new ATOM 0 HB3 ALA A 14 12.578 -0.764 2.878 1.00 0.00 H new ATOM 229 N VAL A 15 10.610 0.819 1.675 1.00 0.00 N ATOM 230 CA VAL A 15 9.806 2.022 1.801 1.00 0.00 C ATOM 231 C VAL A 15 8.769 2.085 0.688 1.00 0.00 C ATOM 232 O VAL A 15 7.640 2.529 0.897 1.00 0.00 O ATOM 233 CB VAL A 15 10.679 3.288 1.747 1.00 0.00 C ATOM 234 CG1 VAL A 15 11.265 3.597 3.116 1.00 0.00 C ATOM 235 CG2 VAL A 15 11.780 3.132 0.709 1.00 0.00 C ATOM 0 H VAL A 15 11.600 0.990 1.498 1.00 0.00 H new ATOM 0 HA VAL A 15 9.307 1.981 2.769 1.00 0.00 H new ATOM 0 HB VAL A 15 10.049 4.128 1.453 1.00 0.00 H new ATOM 0 HG11 VAL A 15 11.879 4.496 3.055 1.00 0.00 H new ATOM 0 HG12 VAL A 15 10.457 3.757 3.830 1.00 0.00 H new ATOM 0 HG13 VAL A 15 11.880 2.760 3.446 1.00 0.00 H new ATOM 0 HG21 VAL A 15 12.388 4.037 0.684 1.00 0.00 H new ATOM 0 HG22 VAL A 15 12.408 2.280 0.970 1.00 0.00 H new ATOM 0 HG23 VAL A 15 11.334 2.967 -0.272 1.00 0.00 H new ATOM 245 N GLY A 16 9.163 1.627 -0.495 1.00 0.00 N ATOM 246 CA GLY A 16 8.259 1.629 -1.628 1.00 0.00 C ATOM 247 C GLY A 16 7.060 0.731 -1.403 1.00 0.00 C ATOM 248 O GLY A 16 5.969 1.003 -1.906 1.00 0.00 O ATOM 0 H GLY A 16 10.093 1.254 -0.689 1.00 0.00 H new ATOM 0 HA2 GLY A 16 7.918 2.647 -1.817 1.00 0.00 H new ATOM 0 HA3 GLY A 16 8.795 1.301 -2.519 1.00 0.00 H new ATOM 252 N LYS A 17 7.262 -0.341 -0.642 1.00 0.00 N ATOM 253 CA LYS A 17 6.188 -1.281 -0.347 1.00 0.00 C ATOM 254 C LYS A 17 5.136 -0.638 0.548 1.00 0.00 C ATOM 255 O LYS A 17 3.938 -0.718 0.275 1.00 0.00 O ATOM 256 CB LYS A 17 6.752 -2.536 0.321 1.00 0.00 C ATOM 257 CG LYS A 17 5.693 -3.404 0.980 1.00 0.00 C ATOM 258 CD LYS A 17 5.668 -3.202 2.486 1.00 0.00 C ATOM 259 CE LYS A 17 4.629 -4.091 3.149 1.00 0.00 C ATOM 260 NZ LYS A 17 5.235 -5.324 3.721 1.00 0.00 N ATOM 0 H LYS A 17 8.159 -0.579 -0.219 1.00 0.00 H new ATOM 0 HA LYS A 17 5.713 -1.563 -1.287 1.00 0.00 H new ATOM 0 HB2 LYS A 17 7.282 -3.128 -0.426 1.00 0.00 H new ATOM 0 HB3 LYS A 17 7.485 -2.240 1.071 1.00 0.00 H new ATOM 0 HG2 LYS A 17 4.714 -3.166 0.563 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.889 -4.453 0.755 1.00 0.00 H new ATOM 0 HD2 LYS A 17 6.653 -3.420 2.900 1.00 0.00 H new ATOM 0 HD3 LYS A 17 5.452 -2.158 2.711 1.00 0.00 H new ATOM 0 HE2 LYS A 17 4.126 -3.534 3.939 1.00 0.00 H new ATOM 0 HE3 LYS A 17 3.868 -4.366 2.419 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 4.493 -5.902 4.164 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 5.693 -5.869 2.963 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 5.943 -5.063 4.436 1.00 0.00 H new ATOM 274 N GLY A 18 5.593 0.005 1.616 1.00 0.00 N ATOM 275 CA GLY A 18 4.679 0.659 2.534 1.00 0.00 C ATOM 276 C GLY A 18 3.749 1.624 1.825 1.00 0.00 C ATOM 277 O GLY A 18 2.541 1.626 2.067 1.00 0.00 O ATOM 0 H GLY A 18 6.579 0.085 1.863 1.00 0.00 H new ATOM 0 HA2 GLY A 18 4.089 -0.095 3.055 1.00 0.00 H new ATOM 0 HA3 GLY A 18 5.250 1.197 3.291 1.00 0.00 H new ATOM 281 N LEU A 19 4.314 2.443 0.944 1.00 0.00 N ATOM 282 CA LEU A 19 3.532 3.416 0.190 1.00 0.00 C ATOM 283 C LEU A 19 2.539 2.710 -0.726 1.00 0.00 C ATOM 284 O LEU A 19 1.358 3.060 -0.776 1.00 0.00 O ATOM 285 CB LEU A 19 4.462 4.316 -0.630 1.00 0.00 C ATOM 286 CG LEU A 19 3.872 4.849 -1.938 1.00 0.00 C ATOM 287 CD1 LEU A 19 2.659 5.721 -1.657 1.00 0.00 C ATOM 288 CD2 LEU A 19 4.921 5.626 -2.720 1.00 0.00 C ATOM 0 H LEU A 19 5.312 2.452 0.734 1.00 0.00 H new ATOM 0 HA LEU A 19 2.973 4.033 0.894 1.00 0.00 H new ATOM 0 HB2 LEU A 19 4.758 5.164 -0.012 1.00 0.00 H new ATOM 0 HB3 LEU A 19 5.370 3.758 -0.861 1.00 0.00 H new ATOM 0 HG LEU A 19 3.553 4.001 -2.544 1.00 0.00 H new ATOM 0 HD11 LEU A 19 2.252 6.092 -2.598 1.00 0.00 H new ATOM 0 HD12 LEU A 19 1.901 5.133 -1.140 1.00 0.00 H new ATOM 0 HD13 LEU A 19 2.954 6.564 -1.032 1.00 0.00 H new ATOM 0 HD21 LEU A 19 4.483 5.997 -3.647 1.00 0.00 H new ATOM 0 HD22 LEU A 19 5.272 6.467 -2.122 1.00 0.00 H new ATOM 0 HD23 LEU A 19 5.761 4.971 -2.952 1.00 0.00 H new ATOM 300 N ARG A 20 3.029 1.710 -1.446 1.00 0.00 N ATOM 301 CA ARG A 20 2.194 0.945 -2.361 1.00 0.00 C ATOM 302 C ARG A 20 1.012 0.323 -1.628 1.00 0.00 C ATOM 303 O ARG A 20 -0.081 0.200 -2.181 1.00 0.00 O ATOM 304 CB ARG A 20 3.018 -0.148 -3.041 1.00 0.00 C ATOM 305 CG ARG A 20 2.182 -1.105 -3.872 1.00 0.00 C ATOM 306 CD ARG A 20 1.281 -0.356 -4.839 1.00 0.00 C ATOM 307 NE ARG A 20 1.992 0.043 -6.050 1.00 0.00 N ATOM 308 CZ ARG A 20 2.163 -0.756 -7.097 1.00 0.00 C ATOM 309 NH1 ARG A 20 1.676 -1.989 -7.078 1.00 0.00 N ATOM 310 NH2 ARG A 20 2.821 -0.323 -8.165 1.00 0.00 N ATOM 0 H ARG A 20 4.003 1.409 -1.414 1.00 0.00 H new ATOM 0 HA ARG A 20 1.810 1.627 -3.119 1.00 0.00 H new ATOM 0 HB2 ARG A 20 3.767 0.318 -3.681 1.00 0.00 H new ATOM 0 HB3 ARG A 20 3.556 -0.714 -2.280 1.00 0.00 H new ATOM 0 HG2 ARG A 20 2.838 -1.775 -4.428 1.00 0.00 H new ATOM 0 HG3 ARG A 20 1.575 -1.727 -3.214 1.00 0.00 H new ATOM 0 HD2 ARG A 20 0.433 -0.986 -5.107 1.00 0.00 H new ATOM 0 HD3 ARG A 20 0.877 0.529 -4.347 1.00 0.00 H new ATOM 0 HE ARG A 20 2.378 0.986 -6.094 1.00 0.00 H new ATOM 0 HH11 ARG A 20 1.169 -2.325 -6.259 1.00 0.00 H new ATOM 0 HH12 ARG A 20 1.808 -2.602 -7.883 1.00 0.00 H new ATOM 0 HH21 ARG A 20 3.197 0.625 -8.183 1.00 0.00 H new ATOM 0 HH22 ARG A 20 2.951 -0.938 -8.968 1.00 0.00 H new ATOM 324 N ALA A 21 1.237 -0.071 -0.381 1.00 0.00 N ATOM 325 CA ALA A 21 0.184 -0.680 0.419 1.00 0.00 C ATOM 326 C ALA A 21 -0.933 0.316 0.688 1.00 0.00 C ATOM 327 O ALA A 21 -2.114 -0.026 0.622 1.00 0.00 O ATOM 328 CB ALA A 21 0.750 -1.223 1.723 1.00 0.00 C ATOM 0 H ALA A 21 2.134 0.020 0.096 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.235 -1.513 -0.144 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.052 -1.674 2.308 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.508 -1.975 1.505 1.00 0.00 H new ATOM 0 HB3 ALA A 21 1.200 -0.409 2.292 1.00 0.00 H new ATOM 334 N ILE A 22 -0.555 1.557 0.965 1.00 0.00 N ATOM 335 CA ILE A 22 -1.531 2.604 1.213 1.00 0.00 C ATOM 336 C ILE A 22 -2.310 2.882 -0.062 1.00 0.00 C ATOM 337 O ILE A 22 -3.411 3.429 -0.030 1.00 0.00 O ATOM 338 CB ILE A 22 -0.864 3.909 1.686 1.00 0.00 C ATOM 339 CG1 ILE A 22 -0.221 3.716 3.061 1.00 0.00 C ATOM 340 CG2 ILE A 22 -1.887 5.034 1.725 1.00 0.00 C ATOM 341 CD1 ILE A 22 1.186 4.270 3.154 1.00 0.00 C ATOM 0 H ILE A 22 0.417 1.860 1.023 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.197 2.256 2.003 1.00 0.00 H new ATOM 0 HB ILE A 22 -0.079 4.177 0.979 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -0.843 4.198 3.815 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -0.200 2.652 3.297 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -1.405 5.952 2.061 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -2.300 5.185 0.728 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -2.690 4.772 2.415 1.00 0.00 H new ATOM 0 HD11 ILE A 22 1.579 4.098 4.156 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.823 3.771 2.424 1.00 0.00 H new ATOM 0 HD13 ILE A 22 1.170 5.340 2.949 1.00 0.00 H new ATOM 353 N ASN A 23 -1.717 2.492 -1.186 1.00 0.00 N ATOM 354 CA ASN A 23 -2.331 2.684 -2.489 1.00 0.00 C ATOM 355 C ASN A 23 -3.583 1.837 -2.620 1.00 0.00 C ATOM 356 O ASN A 23 -4.690 2.356 -2.767 1.00 0.00 O ATOM 357 CB ASN A 23 -1.323 2.334 -3.590 1.00 0.00 C ATOM 358 CG ASN A 23 -1.769 1.218 -4.525 1.00 0.00 C ATOM 359 OD1 ASN A 23 -2.523 1.450 -5.470 1.00 0.00 O ATOM 360 ND2 ASN A 23 -1.305 0.003 -4.263 1.00 0.00 N ATOM 0 H ASN A 23 -0.804 2.038 -1.217 1.00 0.00 H new ATOM 0 HA ASN A 23 -2.621 3.729 -2.594 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -1.125 3.228 -4.181 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -0.381 2.045 -3.124 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -1.571 -0.783 -4.856 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -0.682 -0.145 -3.469 1.00 0.00 H new ATOM 367 N ILE A 24 -3.396 0.528 -2.557 1.00 0.00 N ATOM 368 CA ILE A 24 -4.510 -0.388 -2.662 1.00 0.00 C ATOM 369 C ILE A 24 -5.546 -0.008 -1.629 1.00 0.00 C ATOM 370 O ILE A 24 -6.744 -0.236 -1.804 1.00 0.00 O ATOM 371 CB ILE A 24 -4.075 -1.856 -2.475 1.00 0.00 C ATOM 372 CG1 ILE A 24 -3.814 -2.181 -0.992 1.00 0.00 C ATOM 373 CG2 ILE A 24 -2.848 -2.152 -3.329 1.00 0.00 C ATOM 374 CD1 ILE A 24 -2.349 -2.271 -0.622 1.00 0.00 C ATOM 0 H ILE A 24 -2.487 0.082 -2.434 1.00 0.00 H new ATOM 0 HA ILE A 24 -4.930 -0.312 -3.665 1.00 0.00 H new ATOM 0 HB ILE A 24 -4.890 -2.499 -2.806 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -4.286 -1.415 -0.376 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -4.297 -3.128 -0.749 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -2.549 -3.191 -3.189 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -3.086 -1.981 -4.379 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -2.030 -1.496 -3.030 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -2.255 -2.503 0.439 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -1.873 -3.057 -1.209 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -1.862 -1.318 -0.829 1.00 0.00 H new ATOM 386 N ALA A 25 -5.063 0.608 -0.557 1.00 0.00 N ATOM 387 CA ALA A 25 -5.930 1.059 0.504 1.00 0.00 C ATOM 388 C ALA A 25 -6.623 2.346 0.086 1.00 0.00 C ATOM 389 O ALA A 25 -7.731 2.645 0.533 1.00 0.00 O ATOM 390 CB ALA A 25 -5.147 1.261 1.792 1.00 0.00 C ATOM 0 H ALA A 25 -4.073 0.803 -0.407 1.00 0.00 H new ATOM 0 HA ALA A 25 -6.685 0.296 0.691 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -5.821 1.601 2.578 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -4.688 0.318 2.090 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -4.370 2.008 1.632 1.00 0.00 H new ATOM 396 N SER A 26 -5.963 3.101 -0.791 1.00 0.00 N ATOM 397 CA SER A 26 -6.520 4.353 -1.287 1.00 0.00 C ATOM 398 C SER A 26 -7.705 4.076 -2.203 1.00 0.00 C ATOM 399 O SER A 26 -8.745 4.726 -2.103 1.00 0.00 O ATOM 400 CB SER A 26 -5.453 5.155 -2.034 1.00 0.00 C ATOM 401 OG SER A 26 -5.049 6.289 -1.287 1.00 0.00 O ATOM 0 H SER A 26 -5.046 2.867 -1.170 1.00 0.00 H new ATOM 0 HA SER A 26 -6.863 4.940 -0.435 1.00 0.00 H new ATOM 0 HB2 SER A 26 -4.589 4.520 -2.232 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.844 5.473 -3.001 1.00 0.00 H new ATOM 0 HG SER A 26 -4.365 6.783 -1.786 1.00 0.00 H new ATOM 407 N THR A 27 -7.543 3.098 -3.090 1.00 0.00 N ATOM 408 CA THR A 27 -8.606 2.727 -4.015 1.00 0.00 C ATOM 409 C THR A 27 -9.841 2.279 -3.246 1.00 0.00 C ATOM 410 O THR A 27 -10.965 2.654 -3.578 1.00 0.00 O ATOM 411 CB THR A 27 -8.138 1.612 -4.950 1.00 0.00 C ATOM 412 OG1 THR A 27 -6.749 1.721 -5.204 1.00 0.00 O ATOM 413 CG2 THR A 27 -8.850 1.612 -6.285 1.00 0.00 C ATOM 0 H THR A 27 -6.688 2.550 -3.187 1.00 0.00 H new ATOM 0 HA THR A 27 -8.861 3.601 -4.615 1.00 0.00 H new ATOM 0 HB THR A 27 -8.373 0.683 -4.431 1.00 0.00 H new ATOM 0 HG1 THR A 27 -6.468 0.998 -5.803 1.00 0.00 H new ATOM 0 HG21 THR A 27 -8.470 0.796 -6.900 1.00 0.00 H new ATOM 0 HG22 THR A 27 -9.920 1.479 -6.127 1.00 0.00 H new ATOM 0 HG23 THR A 27 -8.673 2.561 -6.792 1.00 0.00 H new ATOM 421 N ALA A 28 -9.620 1.479 -2.209 1.00 0.00 N ATOM 422 CA ALA A 28 -10.713 0.985 -1.382 1.00 0.00 C ATOM 423 C ALA A 28 -11.524 2.144 -0.815 1.00 0.00 C ATOM 424 O ALA A 28 -12.689 1.982 -0.453 1.00 0.00 O ATOM 425 CB ALA A 28 -10.173 0.115 -0.257 1.00 0.00 C ATOM 0 H ALA A 28 -8.695 1.159 -1.922 1.00 0.00 H new ATOM 0 HA ALA A 28 -11.370 0.380 -2.006 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -11.001 -0.247 0.353 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -9.635 -0.734 -0.680 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -9.495 0.702 0.363 1.00 0.00 H new ATOM 431 N ASN A 29 -10.899 3.316 -0.746 1.00 0.00 N ATOM 432 CA ASN A 29 -11.564 4.506 -0.228 1.00 0.00 C ATOM 433 C ASN A 29 -12.619 5.001 -1.207 1.00 0.00 C ATOM 434 O ASN A 29 -13.803 5.076 -0.875 1.00 0.00 O ATOM 435 CB ASN A 29 -10.541 5.610 0.046 1.00 0.00 C ATOM 436 CG ASN A 29 -9.416 5.147 0.952 1.00 0.00 C ATOM 437 OD1 ASN A 29 -8.305 5.675 0.900 1.00 0.00 O ATOM 438 ND2 ASN A 29 -9.698 4.155 1.790 1.00 0.00 N ATOM 0 H ASN A 29 -9.935 3.466 -1.042 1.00 0.00 H new ATOM 0 HA ASN A 29 -12.057 4.242 0.708 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -10.123 5.956 -0.899 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -11.044 6.462 0.503 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -8.980 3.803 2.423 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -10.632 3.746 1.800 1.00 0.00 H new ATOM 445 N ASP A 30 -12.185 5.329 -2.417 1.00 0.00 N ATOM 446 CA ASP A 30 -13.098 5.807 -3.448 1.00 0.00 C ATOM 447 C ASP A 30 -14.210 4.791 -3.678 1.00 0.00 C ATOM 448 O ASP A 30 -15.373 5.151 -3.862 1.00 0.00 O ATOM 449 CB ASP A 30 -12.342 6.064 -4.754 1.00 0.00 C ATOM 450 CG ASP A 30 -12.895 7.250 -5.519 1.00 0.00 C ATOM 451 OD1 ASP A 30 -14.124 7.293 -5.740 1.00 0.00 O ATOM 452 OD2 ASP A 30 -12.100 8.135 -5.898 1.00 0.00 O ATOM 0 H ASP A 30 -11.209 5.273 -2.709 1.00 0.00 H new ATOM 0 HA ASP A 30 -13.541 6.744 -3.111 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -11.289 6.237 -4.533 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -12.394 5.174 -5.382 1.00 0.00 H new ATOM 457 N VAL A 31 -13.838 3.516 -3.652 1.00 0.00 N ATOM 458 CA VAL A 31 -14.793 2.433 -3.843 1.00 0.00 C ATOM 459 C VAL A 31 -15.749 2.348 -2.663 1.00 0.00 C ATOM 460 O VAL A 31 -16.966 2.266 -2.835 1.00 0.00 O ATOM 461 CB VAL A 31 -14.076 1.081 -4.005 1.00 0.00 C ATOM 462 CG1 VAL A 31 -15.080 -0.061 -4.027 1.00 0.00 C ATOM 463 CG2 VAL A 31 -13.225 1.079 -5.264 1.00 0.00 C ATOM 0 H VAL A 31 -12.878 3.207 -3.500 1.00 0.00 H new ATOM 0 HA VAL A 31 -15.353 2.650 -4.753 1.00 0.00 H new ATOM 0 HB VAL A 31 -13.418 0.934 -3.148 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -14.552 -1.008 -4.142 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -15.641 -0.070 -3.093 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -15.767 0.075 -4.862 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -12.725 0.116 -5.364 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -13.861 1.249 -6.133 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -12.478 1.871 -5.200 1.00 0.00 H new ATOM 473 N PHE A 32 -15.185 2.373 -1.464 1.00 0.00 N ATOM 474 CA PHE A 32 -15.975 2.304 -0.242 1.00 0.00 C ATOM 475 C PHE A 32 -16.956 3.469 -0.168 1.00 0.00 C ATOM 476 O PHE A 32 -18.066 3.328 0.346 1.00 0.00 O ATOM 477 CB PHE A 32 -15.061 2.315 0.985 1.00 0.00 C ATOM 478 CG PHE A 32 -15.805 2.447 2.283 1.00 0.00 C ATOM 479 CD1 PHE A 32 -17.067 1.895 2.430 1.00 0.00 C ATOM 480 CD2 PHE A 32 -15.243 3.121 3.355 1.00 0.00 C ATOM 481 CE1 PHE A 32 -17.756 2.015 3.622 1.00 0.00 C ATOM 482 CE2 PHE A 32 -15.927 3.244 4.549 1.00 0.00 C ATOM 483 CZ PHE A 32 -17.185 2.689 4.683 1.00 0.00 C ATOM 0 H PHE A 32 -14.179 2.441 -1.311 1.00 0.00 H new ATOM 0 HA PHE A 32 -16.540 1.372 -0.255 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -14.477 1.395 1.002 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -14.354 3.140 0.895 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -17.518 1.365 1.604 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -14.259 3.555 3.256 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -18.740 1.582 3.723 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -15.479 3.773 5.377 1.00 0.00 H new ATOM 0 HZ PHE A 32 -17.721 2.782 5.616 1.00 0.00 H new ATOM 493 N ASN A 33 -16.539 4.618 -0.686 1.00 0.00 N ATOM 494 CA ASN A 33 -17.381 5.807 -0.680 1.00 0.00 C ATOM 495 C ASN A 33 -18.517 5.673 -1.688 1.00 0.00 C ATOM 496 O ASN A 33 -19.577 6.276 -1.528 1.00 0.00 O ATOM 497 CB ASN A 33 -16.544 7.047 -0.996 1.00 0.00 C ATOM 498 CG ASN A 33 -16.040 7.734 0.257 1.00 0.00 C ATOM 499 OD1 ASN A 33 -16.816 8.315 1.016 1.00 0.00 O ATOM 500 ND2 ASN A 33 -14.733 7.669 0.482 1.00 0.00 N ATOM 0 H ASN A 33 -15.623 4.751 -1.115 1.00 0.00 H new ATOM 0 HA ASN A 33 -17.815 5.913 0.314 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -15.695 6.761 -1.618 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -17.143 7.749 -1.577 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -14.336 8.111 1.311 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -14.126 7.177 -0.174 1.00 0.00 H new ATOM 507 N PHE A 34 -18.286 4.877 -2.728 1.00 0.00 N ATOM 508 CA PHE A 34 -19.289 4.662 -3.765 1.00 0.00 C ATOM 509 C PHE A 34 -20.408 3.752 -3.266 1.00 0.00 C ATOM 510 O PHE A 34 -21.555 3.869 -3.698 1.00 0.00 O ATOM 511 CB PHE A 34 -18.642 4.056 -5.012 1.00 0.00 C ATOM 512 CG PHE A 34 -17.838 5.040 -5.812 1.00 0.00 C ATOM 513 CD1 PHE A 34 -18.276 6.345 -5.976 1.00 0.00 C ATOM 514 CD2 PHE A 34 -16.644 4.659 -6.402 1.00 0.00 C ATOM 515 CE1 PHE A 34 -17.537 7.251 -6.713 1.00 0.00 C ATOM 516 CE2 PHE A 34 -15.901 5.560 -7.140 1.00 0.00 C ATOM 517 CZ PHE A 34 -16.348 6.858 -7.295 1.00 0.00 C ATOM 0 H PHE A 34 -17.413 4.370 -2.875 1.00 0.00 H new ATOM 0 HA PHE A 34 -19.721 5.630 -4.020 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -17.996 3.231 -4.711 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -19.421 3.635 -5.647 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -19.205 6.657 -5.523 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -16.290 3.646 -6.284 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -17.889 8.265 -6.834 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -14.972 5.250 -7.595 1.00 0.00 H new ATOM 0 HZ PHE A 34 -15.768 7.564 -7.871 1.00 0.00 H new ATOM 527 N LEU A 35 -20.070 2.846 -2.352 1.00 0.00 N ATOM 528 CA LEU A 35 -21.051 1.919 -1.796 1.00 0.00 C ATOM 529 C LEU A 35 -20.871 1.771 -0.293 1.00 0.00 C ATOM 530 O LEU A 35 -20.246 0.823 0.182 1.00 0.00 O ATOM 531 CB LEU A 35 -20.936 0.553 -2.464 1.00 0.00 C ATOM 532 CG LEU A 35 -19.818 0.434 -3.494 1.00 0.00 C ATOM 533 CD1 LEU A 35 -19.401 -1.017 -3.654 1.00 0.00 C ATOM 534 CD2 LEU A 35 -20.264 1.021 -4.823 1.00 0.00 C ATOM 0 H LEU A 35 -19.126 2.734 -1.982 1.00 0.00 H new ATOM 0 HA LEU A 35 -22.042 2.329 -1.990 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -20.781 -0.201 -1.692 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -21.884 0.321 -2.950 1.00 0.00 H new ATOM 0 HG LEU A 35 -18.954 0.999 -3.144 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -18.602 -1.087 -4.392 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -19.046 -1.401 -2.698 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -20.255 -1.606 -3.987 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -19.457 0.930 -5.550 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -21.140 0.481 -5.184 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -20.516 2.073 -4.690 1.00 0.00 H new ATOM 546 N LYS A 36 -21.428 2.715 0.447 1.00 0.00 N ATOM 547 CA LYS A 36 -21.340 2.701 1.903 1.00 0.00 C ATOM 548 C LYS A 36 -22.729 2.639 2.530 1.00 0.00 C ATOM 549 O LYS A 36 -23.109 3.511 3.311 1.00 0.00 O ATOM 550 CB LYS A 36 -20.599 3.942 2.404 1.00 0.00 C ATOM 551 CG LYS A 36 -21.134 5.243 1.829 1.00 0.00 C ATOM 552 CD LYS A 36 -20.534 6.450 2.531 1.00 0.00 C ATOM 553 CE LYS A 36 -21.600 7.271 3.238 1.00 0.00 C ATOM 554 NZ LYS A 36 -22.684 6.414 3.793 1.00 0.00 N ATOM 0 H LYS A 36 -21.948 3.505 0.065 1.00 0.00 H new ATOM 0 HA LYS A 36 -20.785 1.811 2.199 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -20.665 3.980 3.491 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -19.542 3.850 2.152 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -20.909 5.291 0.764 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -22.219 5.266 1.927 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -19.789 6.118 3.255 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -20.015 7.075 1.804 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -21.142 7.844 4.044 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -22.028 7.990 2.539 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -23.150 6.910 4.580 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -23.382 6.212 3.049 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -22.278 5.521 4.139 1.00 0.00 H new ATOM 568 N PRO A 37 -23.508 1.602 2.188 1.00 0.00 N ATOM 569 CA PRO A 37 -24.863 1.422 2.713 1.00 0.00 C ATOM 570 C PRO A 37 -24.870 0.890 4.143 1.00 0.00 C ATOM 571 O PRO A 37 -23.840 0.457 4.660 1.00 0.00 O ATOM 572 CB PRO A 37 -25.466 0.394 1.758 1.00 0.00 C ATOM 573 CG PRO A 37 -24.304 -0.418 1.302 1.00 0.00 C ATOM 574 CD PRO A 37 -23.127 0.523 1.257 1.00 0.00 C ATOM 0 HA PRO A 37 -25.413 2.362 2.762 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -26.210 -0.225 2.259 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -25.966 0.877 0.919 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -24.115 -1.246 1.986 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -24.493 -0.852 0.320 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -22.207 0.029 1.571 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -22.957 0.904 0.250 1.00 0.00 H new ATOM 582 N LYS A 38 -26.038 0.925 4.774 1.00 0.00 N ATOM 583 CA LYS A 38 -26.184 0.445 6.144 1.00 0.00 C ATOM 584 C LYS A 38 -26.299 -1.076 6.177 1.00 0.00 C ATOM 585 O LYS A 38 -26.231 -1.691 7.241 1.00 0.00 O ATOM 586 CB LYS A 38 -27.415 1.076 6.797 1.00 0.00 C ATOM 587 CG LYS A 38 -27.152 1.633 8.187 1.00 0.00 C ATOM 588 CD LYS A 38 -27.422 3.128 8.248 1.00 0.00 C ATOM 589 CE LYS A 38 -27.798 3.571 9.652 1.00 0.00 C ATOM 590 NZ LYS A 38 -28.081 5.032 9.716 1.00 0.00 N ATOM 0 H LYS A 38 -26.899 1.281 4.359 1.00 0.00 H new ATOM 0 HA LYS A 38 -25.295 0.736 6.703 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -27.783 1.878 6.158 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -28.206 0.329 6.858 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -27.783 1.118 8.912 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -26.117 1.437 8.469 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -26.537 3.672 7.919 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -28.227 3.382 7.558 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -28.675 3.016 9.985 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -26.987 3.328 10.339 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -28.334 5.294 10.690 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -27.236 5.562 9.423 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -28.871 5.261 9.080 1.00 0.00 H new ATOM 604 N LYS A 39 -26.474 -1.677 5.004 1.00 0.00 N ATOM 605 CA LYS A 39 -26.600 -3.127 4.897 1.00 0.00 C ATOM 606 C LYS A 39 -25.268 -3.766 4.513 1.00 0.00 C ATOM 607 O LYS A 39 -25.173 -4.985 4.366 1.00 0.00 O ATOM 608 CB LYS A 39 -27.669 -3.493 3.864 1.00 0.00 C ATOM 609 CG LYS A 39 -27.639 -2.620 2.619 1.00 0.00 C ATOM 610 CD LYS A 39 -28.269 -3.325 1.429 1.00 0.00 C ATOM 611 CE LYS A 39 -29.659 -3.844 1.760 1.00 0.00 C ATOM 612 NZ LYS A 39 -29.839 -5.260 1.334 1.00 0.00 N ATOM 0 H LYS A 39 -26.532 -1.182 4.114 1.00 0.00 H new ATOM 0 HA LYS A 39 -26.898 -3.511 5.873 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -27.537 -4.534 3.570 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -28.652 -3.415 4.328 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -28.170 -1.688 2.814 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -26.608 -2.356 2.383 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -28.328 -2.636 0.586 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -27.634 -4.155 1.119 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -29.831 -3.763 2.833 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -30.406 -3.220 1.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -30.799 -5.576 1.577 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -29.700 -5.334 0.306 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -29.143 -5.860 1.821 1.00 0.00 H new ATOM 626 N ARG A 40 -24.240 -2.938 4.347 1.00 0.00 N ATOM 627 CA ARG A 40 -22.918 -3.427 3.976 1.00 0.00 C ATOM 628 C ARG A 40 -22.928 -3.980 2.555 1.00 0.00 C ATOM 629 O ARG A 40 -23.987 -4.265 1.997 1.00 0.00 O ATOM 630 CB ARG A 40 -22.458 -4.511 4.954 1.00 0.00 C ATOM 631 CG ARG A 40 -21.578 -3.986 6.077 1.00 0.00 C ATOM 632 CD ARG A 40 -20.478 -3.081 5.546 1.00 0.00 C ATOM 633 NE ARG A 40 -19.216 -3.282 6.254 1.00 0.00 N ATOM 634 CZ ARG A 40 -18.995 -2.870 7.498 1.00 0.00 C ATOM 635 NH1 ARG A 40 -19.948 -2.232 8.165 1.00 0.00 N ATOM 636 NH2 ARG A 40 -17.823 -3.095 8.076 1.00 0.00 N ATOM 0 H ARG A 40 -24.298 -1.926 4.464 1.00 0.00 H new ATOM 0 HA ARG A 40 -22.221 -2.590 4.020 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -23.334 -4.994 5.386 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -21.911 -5.277 4.403 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -22.189 -3.436 6.793 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -21.134 -4.824 6.614 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -20.332 -3.273 4.483 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -20.786 -2.040 5.643 1.00 0.00 H new ATOM 0 HE ARG A 40 -18.462 -3.766 5.766 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -20.851 -2.058 7.723 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -19.778 -1.916 9.120 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -17.088 -3.585 7.566 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -17.656 -2.778 9.031 1.00 0.00 H new ATOM 650 N LYS A 41 -21.743 -4.129 1.973 1.00 0.00 N ATOM 651 CA LYS A 41 -21.621 -4.649 0.616 1.00 0.00 C ATOM 652 C LYS A 41 -22.203 -3.667 -0.396 1.00 0.00 C ATOM 653 O LYS A 41 -22.626 -2.568 -0.036 1.00 0.00 O ATOM 654 CB LYS A 41 -22.331 -5.999 0.501 1.00 0.00 C ATOM 655 CG LYS A 41 -22.130 -6.896 1.712 1.00 0.00 C ATOM 656 CD LYS A 41 -20.661 -7.001 2.088 1.00 0.00 C ATOM 657 CE LYS A 41 -20.445 -7.992 3.221 1.00 0.00 C ATOM 658 NZ LYS A 41 -19.263 -7.634 4.053 1.00 0.00 N ATOM 0 H LYS A 41 -20.855 -3.898 2.419 1.00 0.00 H new ATOM 0 HA LYS A 41 -20.562 -4.783 0.397 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -23.398 -5.828 0.359 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -21.970 -6.516 -0.388 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -22.696 -6.502 2.556 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -22.525 -7.890 1.500 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -20.083 -7.311 1.217 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -20.289 -6.020 2.385 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -21.335 -8.025 3.849 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -20.309 -8.992 2.808 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -19.150 -8.333 4.814 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -18.409 -7.627 3.459 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -19.403 -6.691 4.468 1.00 0.00 H new ATOM 672 N ALA A 42 -22.221 -4.068 -1.663 1.00 0.00 N ATOM 673 CA ALA A 42 -22.752 -3.221 -2.723 1.00 0.00 C ATOM 674 C ALA A 42 -24.148 -2.715 -2.375 1.00 0.00 C ATOM 675 O ALA A 42 -25.114 -3.492 -2.530 1.00 0.00 O ATOM 676 CB ALA A 42 -22.776 -3.978 -4.042 1.00 0.00 C ATOM 677 OXT ALA A 42 -24.264 -1.547 -1.950 1.00 0.00 O ATOM 0 H ALA A 42 -21.874 -4.973 -1.980 1.00 0.00 H new ATOM 0 HA ALA A 42 -22.096 -2.356 -2.825 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -23.175 -3.333 -4.825 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -21.763 -4.283 -4.305 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -23.407 -4.861 -3.943 1.00 0.00 H new TER 683 ALA A 42