USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 246 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 14 ASN : amide:sc= -3.87! C(o=-3.7!,f=-13!) USER MOD Set 1.2: A 34 LYS NZ :NH3+ 170:sc= 0.129 (180deg=-0.101) USER MOD Single : A 1 SER N :NH3+ -138:sc= -2.94! (180deg=-6.53!) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0.23 USER MOD Single : A 7 SER OG : rot -170:sc= -0.877 USER MOD Single : A 9 GLN : amide:sc= -0.366 X(o=-0.37,f=-0.02) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -0.876 K(o=-0.88,f=-2.2!) USER MOD Single : A 19 SER OG : rot 172:sc= -0.448 USER MOD Single : A 20 GLN : amide:sc= -1.83 K(o=-1.8,f=-5.1!) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 180:sc= -0.569 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -3.7! C(o=-3.7!,f=-7.1!) USER MOD Single : A 29 ASN : amide:sc= -0.132 K(o=-0.13,f=-1.7!) USER MOD Single : A 31 ASN : amide:sc= -0.0706 X(o=-0.071,f=-0.38) USER MOD Single : A 32 THR OG1 : rot 2:sc= 0.506 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 3.426 1.363 -2.118 1.00 1.00 N ATOM 2 CA SER A 1 2.373 0.556 -1.437 1.00 1.00 C ATOM 3 C SER A 1 2.379 -0.870 -1.971 1.00 1.00 C ATOM 4 O SER A 1 2.445 -1.831 -1.205 1.00 1.00 O ATOM 5 CB SER A 1 0.994 1.175 -1.643 1.00 1.00 C ATOM 6 OG SER A 1 0.367 1.410 -0.390 1.00 1.00 O ATOM 0 H1 SER A 1 3.911 1.961 -1.419 1.00 1.00 H new ATOM 0 H2 SER A 1 4.115 0.726 -2.567 1.00 1.00 H new ATOM 0 H3 SER A 1 2.987 1.965 -2.844 1.00 1.00 H new ATOM 0 HA SER A 1 2.593 0.544 -0.369 1.00 1.00 H new ATOM 0 HB2 SER A 1 1.087 2.112 -2.192 1.00 1.00 H new ATOM 0 HB3 SER A 1 0.376 0.511 -2.248 1.00 1.00 H new ATOM 0 HG SER A 1 -0.516 1.809 -0.536 1.00 1.00 H new ATOM 14 N PRO A 2 2.313 -1.022 -3.302 1.00 1.00 N ATOM 15 CA PRO A 2 2.314 -2.338 -3.953 1.00 1.00 C ATOM 16 C PRO A 2 3.711 -2.942 -4.003 1.00 1.00 C ATOM 17 O PRO A 2 3.882 -4.157 -3.895 1.00 1.00 O ATOM 18 CB PRO A 2 1.796 -2.052 -5.356 1.00 1.00 C ATOM 19 CG PRO A 2 2.114 -0.616 -5.618 1.00 1.00 C ATOM 20 CD PRO A 2 2.237 0.075 -4.279 1.00 1.00 C ATOM 0 HA PRO A 2 1.705 -3.064 -3.414 1.00 1.00 H new ATOM 0 HB2 PRO A 2 2.275 -2.700 -6.090 1.00 1.00 H new ATOM 0 HB3 PRO A 2 0.723 -2.234 -5.422 1.00 1.00 H new ATOM 0 HG2 PRO A 2 3.042 -0.526 -6.182 1.00 1.00 H new ATOM 0 HG3 PRO A 2 1.330 -0.153 -6.218 1.00 1.00 H new ATOM 0 HD2 PRO A 2 3.126 0.705 -4.238 1.00 1.00 H new ATOM 0 HD3 PRO A 2 1.380 0.720 -4.085 1.00 1.00 H new ATOM 28 N THR A 3 4.709 -2.081 -4.163 1.00 1.00 N ATOM 29 CA THR A 3 6.101 -2.513 -4.223 1.00 1.00 C ATOM 30 C THR A 3 6.938 -1.699 -3.243 1.00 1.00 C ATOM 31 O THR A 3 6.401 -1.102 -2.308 1.00 1.00 O ATOM 32 CB THR A 3 6.636 -2.344 -5.645 1.00 1.00 C ATOM 33 OG1 THR A 3 7.776 -3.168 -5.840 1.00 1.00 O ATOM 34 CG2 THR A 3 6.990 -0.885 -5.924 1.00 1.00 C ATOM 0 H THR A 3 4.579 -1.073 -4.254 1.00 1.00 H new ATOM 0 HA THR A 3 6.163 -3.566 -3.947 1.00 1.00 H new ATOM 0 HB THR A 3 5.854 -2.646 -6.342 1.00 1.00 H new ATOM 0 HG1 THR A 3 8.110 -3.054 -6.754 1.00 1.00 H new ATOM 0 HG21 THR A 3 7.368 -0.791 -6.942 1.00 1.00 H new ATOM 0 HG22 THR A 3 6.100 -0.266 -5.809 1.00 1.00 H new ATOM 0 HG23 THR A 3 7.755 -0.555 -5.221 1.00 1.00 H new ATOM 42 N CYS A 4 8.248 -1.673 -3.457 1.00 1.00 N ATOM 43 CA CYS A 4 9.146 -0.927 -2.587 1.00 1.00 C ATOM 44 C CYS A 4 8.661 0.509 -2.440 1.00 1.00 C ATOM 45 O CYS A 4 8.077 1.075 -3.364 1.00 1.00 O ATOM 46 CB CYS A 4 10.560 -0.950 -3.159 1.00 1.00 C ATOM 47 SG CYS A 4 10.700 -0.018 -4.695 1.00 1.00 S ATOM 0 H CYS A 4 8.711 -2.160 -4.225 1.00 1.00 H new ATOM 0 HA CYS A 4 9.155 -1.394 -1.602 1.00 1.00 H new ATOM 0 HB2 CYS A 4 11.252 -0.539 -2.424 1.00 1.00 H new ATOM 0 HB3 CYS A 4 10.860 -1.983 -3.336 1.00 1.00 H new ATOM 52 N ILE A 5 8.909 1.095 -1.274 1.00 1.00 N ATOM 53 CA ILE A 5 8.499 2.469 -1.004 1.00 1.00 C ATOM 54 C ILE A 5 9.482 3.437 -1.643 1.00 1.00 C ATOM 55 O ILE A 5 10.607 3.587 -1.177 1.00 1.00 O ATOM 56 CB ILE A 5 8.445 2.707 0.500 1.00 1.00 C ATOM 57 CG1 ILE A 5 7.339 1.867 1.133 1.00 1.00 C ATOM 58 CG2 ILE A 5 8.232 4.187 0.808 1.00 1.00 C ATOM 59 CD1 ILE A 5 7.864 0.504 1.575 1.00 1.00 C ATOM 0 H ILE A 5 9.392 0.640 -0.500 1.00 1.00 H new ATOM 0 HA ILE A 5 7.508 2.634 -1.428 1.00 1.00 H new ATOM 0 HB ILE A 5 9.401 2.404 0.927 1.00 1.00 H new ATOM 0 HG12 ILE A 5 6.924 2.395 1.991 1.00 1.00 H new ATOM 0 HG13 ILE A 5 6.527 1.732 0.418 1.00 1.00 H new ATOM 0 HG21 ILE A 5 8.197 4.333 1.888 1.00 1.00 H new ATOM 0 HG22 ILE A 5 9.054 4.768 0.390 1.00 1.00 H new ATOM 0 HG23 ILE A 5 7.292 4.519 0.366 1.00 1.00 H new ATOM 0 HD11 ILE A 5 7.053 -0.071 2.022 1.00 1.00 H new ATOM 0 HD12 ILE A 5 8.256 -0.033 0.711 1.00 1.00 H new ATOM 0 HD13 ILE A 5 8.659 0.641 2.308 1.00 1.00 H new ATOM 71 N PRO A 6 9.064 4.116 -2.717 1.00 1.00 N ATOM 72 CA PRO A 6 9.920 5.083 -3.421 1.00 1.00 C ATOM 73 C PRO A 6 10.214 6.314 -2.577 1.00 1.00 C ATOM 74 O PRO A 6 9.496 6.613 -1.629 1.00 1.00 O ATOM 75 CB PRO A 6 9.119 5.448 -4.664 1.00 1.00 C ATOM 76 CG PRO A 6 7.699 5.165 -4.307 1.00 1.00 C ATOM 77 CD PRO A 6 7.729 4.019 -3.327 1.00 1.00 C ATOM 0 HA PRO A 6 10.899 4.664 -3.654 1.00 1.00 H new ATOM 0 HB2 PRO A 6 9.258 6.496 -4.929 1.00 1.00 H new ATOM 0 HB3 PRO A 6 9.435 4.857 -5.524 1.00 1.00 H new ATOM 0 HG2 PRO A 6 7.227 6.042 -3.865 1.00 1.00 H new ATOM 0 HG3 PRO A 6 7.120 4.904 -5.193 1.00 1.00 H new ATOM 0 HD2 PRO A 6 6.940 4.110 -2.580 1.00 1.00 H new ATOM 0 HD3 PRO A 6 7.586 3.061 -3.827 1.00 1.00 H new ATOM 85 N SER A 7 11.282 7.014 -2.933 1.00 1.00 N ATOM 86 CA SER A 7 11.696 8.219 -2.218 1.00 1.00 C ATOM 87 C SER A 7 10.527 9.187 -2.055 1.00 1.00 C ATOM 88 O SER A 7 9.845 9.520 -3.024 1.00 1.00 O ATOM 89 CB SER A 7 12.829 8.904 -2.974 1.00 1.00 C ATOM 90 OG SER A 7 13.347 9.986 -2.213 1.00 1.00 O ATOM 0 H SER A 7 11.884 6.768 -3.719 1.00 1.00 H new ATOM 0 HA SER A 7 12.041 7.927 -1.226 1.00 1.00 H new ATOM 0 HB2 SER A 7 13.622 8.186 -3.184 1.00 1.00 H new ATOM 0 HB3 SER A 7 12.466 9.268 -3.935 1.00 1.00 H new ATOM 0 HG SER A 7 13.960 10.512 -2.768 1.00 1.00 H new ATOM 96 N GLY A 8 10.311 9.643 -0.823 1.00 1.00 N ATOM 97 CA GLY A 8 9.234 10.587 -0.528 1.00 1.00 C ATOM 98 C GLY A 8 8.052 9.893 0.140 1.00 1.00 C ATOM 99 O GLY A 8 7.273 10.523 0.855 1.00 1.00 O ATOM 0 H GLY A 8 10.868 9.374 -0.012 1.00 1.00 H new ATOM 0 HA2 GLY A 8 9.609 11.377 0.123 1.00 1.00 H new ATOM 0 HA3 GLY A 8 8.904 11.064 -1.451 1.00 1.00 H new ATOM 103 N GLN A 9 7.922 8.593 -0.098 1.00 1.00 N ATOM 104 CA GLN A 9 6.833 7.808 0.476 1.00 1.00 C ATOM 105 C GLN A 9 7.244 7.237 1.828 1.00 1.00 C ATOM 106 O GLN A 9 8.429 7.098 2.117 1.00 1.00 O ATOM 107 CB GLN A 9 6.457 6.674 -0.472 1.00 1.00 C ATOM 108 CG GLN A 9 5.033 6.840 -0.996 1.00 1.00 C ATOM 109 CD GLN A 9 5.053 7.435 -2.398 1.00 1.00 C ATOM 110 OE1 GLN A 9 5.285 8.631 -2.572 1.00 1.00 O ATOM 111 NE2 GLN A 9 4.809 6.598 -3.399 1.00 1.00 N ATOM 0 H GLN A 9 8.560 8.057 -0.687 1.00 1.00 H new ATOM 0 HA GLN A 9 5.971 8.459 0.619 1.00 1.00 H new ATOM 0 HB2 GLN A 9 7.155 6.650 -1.309 1.00 1.00 H new ATOM 0 HB3 GLN A 9 6.548 5.719 0.046 1.00 1.00 H new ATOM 0 HG2 GLN A 9 4.528 5.874 -1.010 1.00 1.00 H new ATOM 0 HG3 GLN A 9 4.465 7.486 -0.327 1.00 1.00 H new ATOM 0 HE21 GLN A 9 4.622 5.614 -3.207 1.00 1.00 H new ATOM 0 HE22 GLN A 9 4.809 6.939 -4.360 1.00 1.00 H new ATOM 120 N PRO A 10 6.259 6.902 2.674 1.00 1.00 N ATOM 121 CA PRO A 10 6.516 6.346 4.011 1.00 1.00 C ATOM 122 C PRO A 10 6.933 4.879 3.963 1.00 1.00 C ATOM 123 O PRO A 10 6.245 4.044 3.376 1.00 1.00 O ATOM 124 CB PRO A 10 5.186 6.507 4.734 1.00 1.00 C ATOM 125 CG PRO A 10 4.147 6.547 3.660 1.00 1.00 C ATOM 126 CD PRO A 10 4.821 7.042 2.402 1.00 1.00 C ATOM 0 HA PRO A 10 7.342 6.855 4.507 1.00 1.00 H new ATOM 0 HB2 PRO A 10 5.010 5.678 5.419 1.00 1.00 H new ATOM 0 HB3 PRO A 10 5.171 7.421 5.328 1.00 1.00 H new ATOM 0 HG2 PRO A 10 3.719 5.557 3.503 1.00 1.00 H new ATOM 0 HG3 PRO A 10 3.327 7.208 3.942 1.00 1.00 H new ATOM 0 HD2 PRO A 10 4.522 6.454 1.534 1.00 1.00 H new ATOM 0 HD3 PRO A 10 4.556 8.078 2.191 1.00 1.00 H new ATOM 134 N CYS A 11 8.067 4.576 4.591 1.00 1.00 N ATOM 135 CA CYS A 11 8.590 3.213 4.631 1.00 1.00 C ATOM 136 C CYS A 11 8.636 2.707 6.068 1.00 1.00 C ATOM 137 O CYS A 11 8.939 3.460 6.993 1.00 1.00 O ATOM 138 CB CYS A 11 9.992 3.181 4.030 1.00 1.00 C ATOM 139 SG CYS A 11 11.193 4.070 5.040 1.00 1.00 S ATOM 0 H CYS A 11 8.643 5.260 5.081 1.00 1.00 H new ATOM 0 HA CYS A 11 7.932 2.567 4.050 1.00 1.00 H new ATOM 0 HB2 CYS A 11 10.312 2.145 3.917 1.00 1.00 H new ATOM 0 HB3 CYS A 11 9.967 3.618 3.032 1.00 1.00 H new ATOM 144 N PRO A 12 8.334 1.414 6.272 1.00 1.00 N ATOM 145 CA PRO A 12 8.342 0.795 7.603 1.00 1.00 C ATOM 146 C PRO A 12 9.754 0.456 8.072 1.00 1.00 C ATOM 147 O PRO A 12 10.105 0.682 9.231 1.00 1.00 O ATOM 148 CB PRO A 12 7.512 -0.468 7.423 1.00 1.00 C ATOM 149 CG PRO A 12 7.607 -0.812 5.971 1.00 1.00 C ATOM 150 CD PRO A 12 7.963 0.453 5.222 1.00 1.00 C ATOM 0 HA PRO A 12 7.944 1.465 8.365 1.00 1.00 H new ATOM 0 HB2 PRO A 12 7.894 -1.279 8.043 1.00 1.00 H new ATOM 0 HB3 PRO A 12 6.476 -0.301 7.719 1.00 1.00 H new ATOM 0 HG2 PRO A 12 8.364 -1.579 5.808 1.00 1.00 H new ATOM 0 HG3 PRO A 12 6.661 -1.217 5.611 1.00 1.00 H new ATOM 0 HD2 PRO A 12 8.788 0.285 4.529 1.00 1.00 H new ATOM 0 HD3 PRO A 12 7.121 0.815 4.633 1.00 1.00 H new ATOM 158 N TYR A 13 10.561 -0.087 7.163 1.00 1.00 N ATOM 159 CA TYR A 13 11.938 -0.456 7.482 1.00 1.00 C ATOM 160 C TYR A 13 12.870 -0.030 6.357 1.00 1.00 C ATOM 161 O TYR A 13 12.437 0.160 5.221 1.00 1.00 O ATOM 162 CB TYR A 13 12.049 -1.964 7.680 1.00 1.00 C ATOM 163 CG TYR A 13 10.780 -2.588 8.196 1.00 1.00 C ATOM 164 CD1 TYR A 13 10.499 -2.570 9.551 1.00 1.00 C ATOM 165 CD2 TYR A 13 9.896 -3.186 7.315 1.00 1.00 C ATOM 166 CE1 TYR A 13 9.333 -3.149 10.021 1.00 1.00 C ATOM 167 CE2 TYR A 13 8.731 -3.763 7.787 1.00 1.00 C ATOM 168 CZ TYR A 13 8.456 -3.742 9.137 1.00 1.00 C ATOM 169 OH TYR A 13 7.297 -4.316 9.607 1.00 1.00 O ATOM 0 H TYR A 13 10.285 -0.281 6.200 1.00 1.00 H new ATOM 0 HA TYR A 13 12.224 0.052 8.403 1.00 1.00 H new ATOM 0 HB2 TYR A 13 12.316 -2.430 6.732 1.00 1.00 H new ATOM 0 HB3 TYR A 13 12.860 -2.174 8.378 1.00 1.00 H new ATOM 0 HD1 TYR A 13 11.188 -2.105 10.240 1.00 1.00 H new ATOM 0 HD2 TYR A 13 10.116 -3.202 6.258 1.00 1.00 H new ATOM 0 HE1 TYR A 13 9.110 -3.136 11.078 1.00 1.00 H new ATOM 0 HE2 TYR A 13 8.040 -4.228 7.100 1.00 1.00 H new ATOM 0 HH TYR A 13 6.789 -4.689 8.856 1.00 1.00 H new ATOM 179 N ASN A 14 14.153 0.100 6.674 1.00 1.00 N ATOM 180 CA ASN A 14 15.149 0.486 5.686 1.00 1.00 C ATOM 181 C ASN A 14 15.300 -0.613 4.636 1.00 1.00 C ATOM 182 O ASN A 14 15.964 -0.425 3.616 1.00 1.00 O ATOM 183 CB ASN A 14 16.492 0.736 6.368 1.00 1.00 C ATOM 184 CG ASN A 14 16.314 1.520 7.654 1.00 1.00 C ATOM 185 OD1 ASN A 14 15.196 1.773 8.101 1.00 1.00 O ATOM 186 ND2 ASN A 14 17.428 1.905 8.253 1.00 1.00 N ATOM 0 H ASN A 14 14.527 -0.057 7.610 1.00 1.00 H new ATOM 0 HA ASN A 14 14.821 1.403 5.197 1.00 1.00 H new ATOM 0 HB2 ASN A 14 16.977 -0.216 6.583 1.00 1.00 H new ATOM 0 HB3 ASN A 14 17.150 1.283 5.693 1.00 1.00 H new ATOM 0 HD21 ASN A 14 17.382 2.435 9.123 1.00 1.00 H new ATOM 0 HD22 ASN A 14 18.333 1.672 7.845 1.00 1.00 H new ATOM 193 N GLU A 15 14.685 -1.765 4.901 1.00 1.00 N ATOM 194 CA GLU A 15 14.752 -2.907 3.993 1.00 1.00 C ATOM 195 C GLU A 15 13.580 -2.902 3.019 1.00 1.00 C ATOM 196 O GLU A 15 13.638 -3.535 1.964 1.00 1.00 O ATOM 197 CB GLU A 15 14.735 -4.200 4.803 1.00 1.00 C ATOM 198 CG GLU A 15 15.865 -5.133 4.381 1.00 1.00 C ATOM 199 CD GLU A 15 15.333 -6.544 4.172 1.00 1.00 C ATOM 200 OE1 GLU A 15 14.530 -6.746 3.237 1.00 1.00 O ATOM 201 OE2 GLU A 15 15.720 -7.446 4.944 1.00 1.00 O ATOM 0 H GLU A 15 14.132 -1.931 5.742 1.00 1.00 H new ATOM 0 HA GLU A 15 15.676 -2.837 3.419 1.00 1.00 H new ATOM 0 HB2 GLU A 15 14.829 -3.968 5.864 1.00 1.00 H new ATOM 0 HB3 GLU A 15 13.777 -4.702 4.670 1.00 1.00 H new ATOM 0 HG2 GLU A 15 16.322 -4.769 3.461 1.00 1.00 H new ATOM 0 HG3 GLU A 15 16.644 -5.140 5.143 1.00 1.00 H new ATOM 208 N ASN A 16 12.512 -2.200 3.379 1.00 1.00 N ATOM 209 CA ASN A 16 11.325 -2.134 2.533 1.00 1.00 C ATOM 210 C ASN A 16 11.331 -0.874 1.677 1.00 1.00 C ATOM 211 O ASN A 16 10.313 -0.513 1.087 1.00 1.00 O ATOM 212 CB ASN A 16 10.067 -2.168 3.396 1.00 1.00 C ATOM 213 CG ASN A 16 8.920 -2.821 2.633 1.00 1.00 C ATOM 214 OD1 ASN A 16 9.139 -3.657 1.757 1.00 1.00 O ATOM 215 ND2 ASN A 16 7.693 -2.435 2.965 1.00 1.00 N ATOM 0 H ASN A 16 12.443 -1.670 4.248 1.00 1.00 H new ATOM 0 HA ASN A 16 11.333 -2.998 1.869 1.00 1.00 H new ATOM 0 HB2 ASN A 16 10.263 -2.721 4.315 1.00 1.00 H new ATOM 0 HB3 ASN A 16 9.789 -1.155 3.686 1.00 1.00 H new ATOM 0 HD21 ASN A 16 6.886 -2.835 2.487 1.00 1.00 H new ATOM 0 HD22 ASN A 16 7.558 -1.739 3.698 1.00 1.00 H new ATOM 222 N CYS A 17 12.478 -0.208 1.605 1.00 1.00 N ATOM 223 CA CYS A 17 12.599 1.011 0.810 1.00 1.00 C ATOM 224 C CYS A 17 13.137 0.690 -0.576 1.00 1.00 C ATOM 225 O CYS A 17 13.932 -0.235 -0.745 1.00 1.00 O ATOM 226 CB CYS A 17 13.523 2.007 1.503 1.00 1.00 C ATOM 227 SG CYS A 17 12.653 3.505 1.995 1.00 1.00 S ATOM 0 H CYS A 17 13.334 -0.489 2.084 1.00 1.00 H new ATOM 0 HA CYS A 17 11.608 1.455 0.711 1.00 1.00 H new ATOM 0 HB2 CYS A 17 13.966 1.539 2.383 1.00 1.00 H new ATOM 0 HB3 CYS A 17 14.343 2.267 0.834 1.00 1.00 H new ATOM 232 N CYS A 18 12.708 1.463 -1.568 1.00 1.00 N ATOM 233 CA CYS A 18 13.158 1.263 -2.936 1.00 1.00 C ATOM 234 C CYS A 18 14.668 1.420 -2.999 1.00 1.00 C ATOM 235 O CYS A 18 15.356 0.686 -3.709 1.00 1.00 O ATOM 236 CB CYS A 18 12.484 2.276 -3.853 1.00 1.00 C ATOM 237 SG CYS A 18 10.737 1.915 -4.107 1.00 1.00 S ATOM 0 H CYS A 18 12.050 2.233 -1.448 1.00 1.00 H new ATOM 0 HA CYS A 18 12.890 0.259 -3.266 1.00 1.00 H new ATOM 0 HB2 CYS A 18 12.588 3.274 -3.427 1.00 1.00 H new ATOM 0 HB3 CYS A 18 12.994 2.286 -4.816 1.00 1.00 H new ATOM 242 N SER A 19 15.175 2.383 -2.240 1.00 1.00 N ATOM 243 CA SER A 19 16.602 2.654 -2.181 1.00 1.00 C ATOM 244 C SER A 19 17.241 1.889 -1.026 1.00 1.00 C ATOM 245 O SER A 19 18.464 1.863 -0.889 1.00 1.00 O ATOM 246 CB SER A 19 16.840 4.149 -2.005 1.00 1.00 C ATOM 247 OG SER A 19 16.865 4.483 -0.624 1.00 1.00 O ATOM 0 H SER A 19 14.610 2.995 -1.651 1.00 1.00 H new ATOM 0 HA SER A 19 17.058 2.325 -3.115 1.00 1.00 H new ATOM 0 HB2 SER A 19 17.783 4.432 -2.472 1.00 1.00 H new ATOM 0 HB3 SER A 19 16.054 4.712 -2.508 1.00 1.00 H new ATOM 0 HG SER A 19 17.146 5.416 -0.518 1.00 1.00 H new ATOM 253 N GLN A 20 16.407 1.269 -0.194 1.00 1.00 N ATOM 254 CA GLN A 20 16.889 0.506 0.953 1.00 1.00 C ATOM 255 C GLN A 20 17.350 1.438 2.067 1.00 1.00 C ATOM 256 O GLN A 20 17.887 0.989 3.080 1.00 1.00 O ATOM 257 CB GLN A 20 18.036 -0.404 0.530 1.00 1.00 C ATOM 258 CG GLN A 20 17.753 -1.856 0.906 1.00 1.00 C ATOM 259 CD GLN A 20 16.459 -2.327 0.256 1.00 1.00 C ATOM 260 OE1 GLN A 20 15.368 -2.077 0.768 1.00 1.00 O ATOM 261 NE2 GLN A 20 16.581 -3.009 -0.877 1.00 1.00 N ATOM 0 H GLN A 20 15.392 1.281 -0.294 1.00 1.00 H new ATOM 0 HA GLN A 20 16.067 -0.103 1.330 1.00 1.00 H new ATOM 0 HB2 GLN A 20 18.187 -0.327 -0.547 1.00 1.00 H new ATOM 0 HB3 GLN A 20 18.960 -0.075 1.006 1.00 1.00 H new ATOM 0 HG2 GLN A 20 18.580 -2.490 0.586 1.00 1.00 H new ATOM 0 HG3 GLN A 20 17.679 -1.951 1.989 1.00 1.00 H new ATOM 0 HE21 GLN A 20 17.506 -3.193 -1.265 1.00 1.00 H new ATOM 0 HE22 GLN A 20 15.749 -3.349 -1.360 1.00 1.00 H new ATOM 270 N SER A 21 17.141 2.739 1.880 1.00 1.00 N ATOM 271 CA SER A 21 17.540 3.729 2.875 1.00 1.00 C ATOM 272 C SER A 21 16.316 4.444 3.439 1.00 1.00 C ATOM 273 O SER A 21 15.707 5.266 2.762 1.00 1.00 O ATOM 274 CB SER A 21 18.483 4.743 2.238 1.00 1.00 C ATOM 275 OG SER A 21 19.827 4.285 2.315 1.00 1.00 O ATOM 0 H SER A 21 16.698 3.131 1.049 1.00 1.00 H new ATOM 0 HA SER A 21 18.051 3.219 3.692 1.00 1.00 H new ATOM 0 HB2 SER A 21 18.206 4.903 1.196 1.00 1.00 H new ATOM 0 HB3 SER A 21 18.390 5.704 2.744 1.00 1.00 H new ATOM 0 HG SER A 21 20.422 4.945 1.901 1.00 1.00 H new ATOM 281 N CYS A 22 15.964 4.133 4.682 1.00 1.00 N ATOM 282 CA CYS A 22 14.814 4.756 5.333 1.00 1.00 C ATOM 283 C CYS A 22 15.281 5.850 6.287 1.00 1.00 C ATOM 284 O CYS A 22 16.252 5.671 7.024 1.00 1.00 O ATOM 285 CB CYS A 22 14.015 3.706 6.099 1.00 1.00 C ATOM 286 SG CYS A 22 12.810 2.859 5.061 1.00 1.00 S ATOM 0 H CYS A 22 16.458 3.453 5.260 1.00 1.00 H new ATOM 0 HA CYS A 22 14.176 5.201 4.569 1.00 1.00 H new ATOM 0 HB2 CYS A 22 14.700 2.973 6.526 1.00 1.00 H new ATOM 0 HB3 CYS A 22 13.499 4.184 6.932 1.00 1.00 H new ATOM 291 N THR A 23 14.592 6.986 6.265 1.00 1.00 N ATOM 292 CA THR A 23 14.939 8.114 7.125 1.00 1.00 C ATOM 293 C THR A 23 13.717 8.581 7.908 1.00 1.00 C ATOM 294 O THR A 23 12.617 8.068 7.717 1.00 1.00 O ATOM 295 CB THR A 23 15.486 9.258 6.273 1.00 1.00 C ATOM 296 OG1 THR A 23 15.541 10.454 7.033 1.00 1.00 O ATOM 297 CG2 THR A 23 14.624 9.469 5.031 1.00 1.00 C ATOM 0 H THR A 23 13.788 7.151 5.660 1.00 1.00 H new ATOM 0 HA THR A 23 15.703 7.797 7.835 1.00 1.00 H new ATOM 0 HB THR A 23 16.494 8.993 5.954 1.00 1.00 H new ATOM 0 HG1 THR A 23 15.895 11.179 6.477 1.00 1.00 H new ATOM 0 HG21 THR A 23 15.032 10.288 4.440 1.00 1.00 H new ATOM 0 HG22 THR A 23 14.618 8.558 4.433 1.00 1.00 H new ATOM 0 HG23 THR A 23 13.605 9.712 5.332 1.00 1.00 H new ATOM 305 N PHE A 24 13.915 9.554 8.792 1.00 1.00 N ATOM 306 CA PHE A 24 12.825 10.090 9.605 1.00 1.00 C ATOM 307 C PHE A 24 12.581 11.556 9.260 1.00 1.00 C ATOM 308 O PHE A 24 13.454 12.401 9.455 1.00 1.00 O ATOM 309 CB PHE A 24 13.174 9.963 11.085 1.00 1.00 C ATOM 310 CG PHE A 24 12.244 9.047 11.841 1.00 1.00 C ATOM 311 CD1 PHE A 24 10.925 9.413 12.049 1.00 1.00 C ATOM 312 CD2 PHE A 24 12.712 7.841 12.335 1.00 1.00 C ATOM 313 CE1 PHE A 24 10.074 8.575 12.750 1.00 1.00 C ATOM 314 CE2 PHE A 24 11.860 7.002 13.036 1.00 1.00 C ATOM 315 CZ PHE A 24 10.542 7.369 13.243 1.00 1.00 C ATOM 0 H PHE A 24 14.821 9.989 8.965 1.00 1.00 H new ATOM 0 HA PHE A 24 11.919 9.522 9.396 1.00 1.00 H new ATOM 0 HB2 PHE A 24 14.195 9.592 11.180 1.00 1.00 H new ATOM 0 HB3 PHE A 24 13.150 10.952 11.543 1.00 1.00 H new ATOM 0 HD1 PHE A 24 10.559 10.353 11.664 1.00 1.00 H new ATOM 0 HD2 PHE A 24 13.741 7.554 12.174 1.00 1.00 H new ATOM 0 HE1 PHE A 24 9.046 8.862 12.912 1.00 1.00 H new ATOM 0 HE2 PHE A 24 12.225 6.061 13.421 1.00 1.00 H new ATOM 0 HZ PHE A 24 9.879 6.715 13.789 1.00 1.00 H new ATOM 325 N LYS A 25 11.387 11.855 8.756 1.00 1.00 N ATOM 326 CA LYS A 25 11.027 13.222 8.394 1.00 1.00 C ATOM 327 C LYS A 25 9.936 13.739 9.323 1.00 1.00 C ATOM 328 O LYS A 25 9.142 12.964 9.854 1.00 1.00 O ATOM 329 CB LYS A 25 10.547 13.272 6.946 1.00 1.00 C ATOM 330 CG LYS A 25 10.918 14.598 6.289 1.00 1.00 C ATOM 331 CD LYS A 25 10.454 14.645 4.836 1.00 1.00 C ATOM 332 CE LYS A 25 11.524 15.252 3.931 1.00 1.00 C ATOM 333 NZ LYS A 25 11.306 16.714 3.741 1.00 1.00 N ATOM 0 H LYS A 25 10.652 11.168 8.589 1.00 1.00 H new ATOM 0 HA LYS A 25 11.908 13.856 8.496 1.00 1.00 H new ATOM 0 HB2 LYS A 25 10.989 12.449 6.385 1.00 1.00 H new ATOM 0 HB3 LYS A 25 9.466 13.136 6.913 1.00 1.00 H new ATOM 0 HG2 LYS A 25 10.467 15.420 6.844 1.00 1.00 H new ATOM 0 HG3 LYS A 25 11.998 14.739 6.333 1.00 1.00 H new ATOM 0 HD2 LYS A 25 10.216 13.637 4.495 1.00 1.00 H new ATOM 0 HD3 LYS A 25 9.538 15.231 4.763 1.00 1.00 H new ATOM 0 HE2 LYS A 25 12.509 15.082 4.365 1.00 1.00 H new ATOM 0 HE3 LYS A 25 11.511 14.751 2.963 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 12.048 17.098 3.122 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 10.375 16.872 3.305 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 11.342 17.193 4.663 1.00 1.00 H new ATOM 347 N GLU A 26 9.907 15.054 9.525 1.00 1.00 N ATOM 348 CA GLU A 26 8.920 15.671 10.400 1.00 1.00 C ATOM 349 C GLU A 26 7.701 16.128 9.609 1.00 1.00 C ATOM 350 O GLU A 26 7.821 16.635 8.493 1.00 1.00 O ATOM 351 CB GLU A 26 9.539 16.859 11.128 1.00 1.00 C ATOM 352 CG GLU A 26 8.850 17.104 12.468 1.00 1.00 C ATOM 353 CD GLU A 26 9.717 16.591 13.609 1.00 1.00 C ATOM 354 OE1 GLU A 26 10.534 15.675 13.370 1.00 1.00 O ATOM 355 OE2 GLU A 26 9.580 17.103 14.738 1.00 1.00 O ATOM 0 H GLU A 26 10.557 15.711 9.093 1.00 1.00 H new ATOM 0 HA GLU A 26 8.598 14.927 11.129 1.00 1.00 H new ATOM 0 HB2 GLU A 26 10.601 16.676 11.290 1.00 1.00 H new ATOM 0 HB3 GLU A 26 9.460 17.751 10.507 1.00 1.00 H new ATOM 0 HG2 GLU A 26 8.660 18.169 12.597 1.00 1.00 H new ATOM 0 HG3 GLU A 26 7.882 16.603 12.484 1.00 1.00 H new ATOM 362 N ASN A 27 6.525 15.947 10.203 1.00 1.00 N ATOM 363 CA ASN A 27 5.269 16.338 9.573 1.00 1.00 C ATOM 364 C ASN A 27 4.794 17.670 10.136 1.00 1.00 C ATOM 365 O ASN A 27 5.473 18.288 10.957 1.00 1.00 O ATOM 366 CB ASN A 27 4.192 15.274 9.811 1.00 1.00 C ATOM 367 CG ASN A 27 4.756 14.072 10.563 1.00 1.00 C ATOM 368 OD1 ASN A 27 5.805 13.538 10.203 1.00 1.00 O ATOM 369 ND2 ASN A 27 4.057 13.646 11.608 1.00 1.00 N ATOM 0 H ASN A 27 6.416 15.529 11.127 1.00 1.00 H new ATOM 0 HA ASN A 27 5.441 16.436 8.501 1.00 1.00 H new ATOM 0 HB2 ASN A 27 3.369 15.707 10.379 1.00 1.00 H new ATOM 0 HB3 ASN A 27 3.782 14.948 8.855 1.00 1.00 H new ATOM 0 HD21 ASN A 27 4.384 12.845 12.148 1.00 1.00 H new ATOM 0 HD22 ASN A 27 3.192 14.119 11.871 1.00 1.00 H new ATOM 376 N GLU A 28 3.621 18.106 9.692 1.00 1.00 N ATOM 377 CA GLU A 28 3.044 19.360 10.151 1.00 1.00 C ATOM 378 C GLU A 28 2.165 19.119 11.369 1.00 1.00 C ATOM 379 O GLU A 28 1.837 20.050 12.106 1.00 1.00 O ATOM 380 CB GLU A 28 2.226 20.001 9.035 1.00 1.00 C ATOM 381 CG GLU A 28 2.083 21.506 9.249 1.00 1.00 C ATOM 382 CD GLU A 28 0.846 21.804 10.084 1.00 1.00 C ATOM 383 OE1 GLU A 28 -0.277 21.562 9.594 1.00 1.00 O ATOM 384 OE2 GLU A 28 1.000 22.281 11.229 1.00 1.00 O ATOM 0 H GLU A 28 3.050 17.605 9.011 1.00 1.00 H new ATOM 0 HA GLU A 28 3.852 20.036 10.429 1.00 1.00 H new ATOM 0 HB2 GLU A 28 2.705 19.812 8.075 1.00 1.00 H new ATOM 0 HB3 GLU A 28 1.238 19.541 8.995 1.00 1.00 H new ATOM 0 HG2 GLU A 28 2.970 21.895 9.749 1.00 1.00 H new ATOM 0 HG3 GLU A 28 2.011 22.012 8.286 1.00 1.00 H new ATOM 391 N ASN A 29 1.785 17.862 11.577 1.00 1.00 N ATOM 392 CA ASN A 29 0.941 17.493 12.707 1.00 1.00 C ATOM 393 C ASN A 29 1.707 17.658 14.013 1.00 1.00 C ATOM 394 O ASN A 29 1.116 17.674 15.092 1.00 1.00 O ATOM 395 CB ASN A 29 0.475 16.049 12.554 1.00 1.00 C ATOM 396 CG ASN A 29 -0.849 15.841 13.277 1.00 1.00 C ATOM 397 OD1 ASN A 29 -1.686 16.743 13.331 1.00 1.00 O ATOM 398 ND2 ASN A 29 -1.042 14.650 13.832 1.00 1.00 N ATOM 0 H ASN A 29 2.049 17.081 10.976 1.00 1.00 H new ATOM 0 HA ASN A 29 0.071 18.149 12.727 1.00 1.00 H new ATOM 0 HB2 ASN A 29 0.362 15.806 11.497 1.00 1.00 H new ATOM 0 HB3 ASN A 29 1.228 15.372 12.958 1.00 1.00 H new ATOM 0 HD21 ASN A 29 -1.911 14.453 14.328 1.00 1.00 H new ATOM 0 HD22 ASN A 29 -0.321 13.932 13.762 1.00 1.00 H new ATOM 405 N GLY A 30 3.026 17.784 13.906 1.00 1.00 N ATOM 406 CA GLY A 30 3.876 17.952 15.075 1.00 1.00 C ATOM 407 C GLY A 30 4.490 16.624 15.490 1.00 1.00 C ATOM 408 O GLY A 30 4.943 16.465 16.625 1.00 1.00 O ATOM 0 H GLY A 30 3.528 17.773 13.018 1.00 1.00 H new ATOM 0 HA2 GLY A 30 4.666 18.671 14.856 1.00 1.00 H new ATOM 0 HA3 GLY A 30 3.292 18.362 15.899 1.00 1.00 H new ATOM 412 N ASN A 31 4.508 15.673 14.563 1.00 1.00 N ATOM 413 CA ASN A 31 5.069 14.356 14.826 1.00 1.00 C ATOM 414 C ASN A 31 6.183 14.064 13.832 1.00 1.00 C ATOM 415 O ASN A 31 6.544 14.921 13.030 1.00 1.00 O ATOM 416 CB ASN A 31 3.977 13.299 14.709 1.00 1.00 C ATOM 417 CG ASN A 31 3.323 13.060 16.063 1.00 1.00 C ATOM 418 OD1 ASN A 31 4.006 12.824 17.060 1.00 1.00 O ATOM 419 ND2 ASN A 31 1.998 13.120 16.099 1.00 1.00 N ATOM 0 H ASN A 31 4.139 15.792 13.620 1.00 1.00 H new ATOM 0 HA ASN A 31 5.479 14.334 15.836 1.00 1.00 H new ATOM 0 HB2 ASN A 31 3.226 13.621 13.987 1.00 1.00 H new ATOM 0 HB3 ASN A 31 4.402 12.368 14.334 1.00 1.00 H new ATOM 0 HD21 ASN A 31 1.504 12.968 16.978 1.00 1.00 H new ATOM 0 HD22 ASN A 31 1.473 13.319 15.247 1.00 1.00 H new ATOM 426 N THR A 32 6.720 12.852 13.880 1.00 1.00 N ATOM 427 CA THR A 32 7.787 12.458 12.966 1.00 1.00 C ATOM 428 C THR A 32 7.596 11.013 12.524 1.00 1.00 C ATOM 429 O THR A 32 7.412 10.119 13.350 1.00 1.00 O ATOM 430 CB THR A 32 9.153 12.644 13.632 1.00 1.00 C ATOM 431 OG1 THR A 32 10.149 12.844 12.643 1.00 1.00 O ATOM 432 CG2 THR A 32 9.515 11.441 14.499 1.00 1.00 C ATOM 0 H THR A 32 6.437 12.127 14.539 1.00 1.00 H new ATOM 0 HA THR A 32 7.746 13.096 12.083 1.00 1.00 H new ATOM 0 HB THR A 32 9.099 13.521 14.277 1.00 1.00 H new ATOM 0 HG1 THR A 32 9.732 12.853 11.756 1.00 1.00 H new ATOM 0 HG21 THR A 32 10.490 11.604 14.958 1.00 1.00 H new ATOM 0 HG22 THR A 32 8.764 11.315 15.278 1.00 1.00 H new ATOM 0 HG23 THR A 32 9.550 10.544 13.881 1.00 1.00 H new ATOM 440 N VAL A 33 7.645 10.788 11.215 1.00 1.00 N ATOM 441 CA VAL A 33 7.482 9.450 10.659 1.00 1.00 C ATOM 442 C VAL A 33 8.731 9.062 9.887 1.00 1.00 C ATOM 443 O VAL A 33 9.693 9.822 9.837 1.00 1.00 O ATOM 444 CB VAL A 33 6.265 9.401 9.738 1.00 1.00 C ATOM 445 CG1 VAL A 33 5.649 8.006 9.737 1.00 1.00 C ATOM 446 CG2 VAL A 33 5.229 10.440 10.158 1.00 1.00 C ATOM 0 H VAL A 33 7.797 11.517 10.518 1.00 1.00 H new ATOM 0 HA VAL A 33 7.328 8.745 11.476 1.00 1.00 H new ATOM 0 HB VAL A 33 6.595 9.634 8.725 1.00 1.00 H new ATOM 0 HG11 VAL A 33 4.783 7.991 9.075 1.00 1.00 H new ATOM 0 HG12 VAL A 33 6.386 7.283 9.387 1.00 1.00 H new ATOM 0 HG13 VAL A 33 5.337 7.745 10.748 1.00 1.00 H new ATOM 0 HG21 VAL A 33 4.370 10.388 9.489 1.00 1.00 H new ATOM 0 HG22 VAL A 33 4.906 10.239 11.179 1.00 1.00 H new ATOM 0 HG23 VAL A 33 5.670 11.435 10.106 1.00 1.00 H new ATOM 456 N LYS A 34 8.718 7.883 9.285 1.00 1.00 N ATOM 457 CA LYS A 34 9.863 7.417 8.517 1.00 1.00 C ATOM 458 C LYS A 34 9.501 7.313 7.041 1.00 1.00 C ATOM 459 O LYS A 34 8.589 6.578 6.668 1.00 1.00 O ATOM 460 CB LYS A 34 10.322 6.062 9.042 1.00 1.00 C ATOM 461 CG LYS A 34 11.417 6.227 10.089 1.00 1.00 C ATOM 462 CD LYS A 34 11.604 4.947 10.900 1.00 1.00 C ATOM 463 CE LYS A 34 12.154 3.819 10.033 1.00 1.00 C ATOM 464 NZ LYS A 34 13.575 4.070 9.661 1.00 1.00 N ATOM 0 H LYS A 34 7.932 7.234 9.313 1.00 1.00 H new ATOM 0 HA LYS A 34 10.677 8.134 8.626 1.00 1.00 H new ATOM 0 HB2 LYS A 34 9.475 5.530 9.476 1.00 1.00 H new ATOM 0 HB3 LYS A 34 10.691 5.454 8.216 1.00 1.00 H new ATOM 0 HG2 LYS A 34 12.355 6.491 9.600 1.00 1.00 H new ATOM 0 HG3 LYS A 34 11.164 7.050 10.757 1.00 1.00 H new ATOM 0 HD2 LYS A 34 12.285 5.136 11.730 1.00 1.00 H new ATOM 0 HD3 LYS A 34 10.650 4.645 11.332 1.00 1.00 H new ATOM 0 HE2 LYS A 34 12.077 2.873 10.570 1.00 1.00 H new ATOM 0 HE3 LYS A 34 11.550 3.723 9.130 1.00 1.00 H new ATOM 0 HZ1 LYS A 34 13.974 3.217 9.219 1.00 1.00 H new ATOM 0 HZ2 LYS A 34 13.623 4.863 8.990 1.00 1.00 H new ATOM 0 HZ3 LYS A 34 14.121 4.305 10.514 1.00 1.00 H new ATOM 478 N ARG A 35 10.223 8.054 6.207 1.00 1.00 N ATOM 479 CA ARG A 35 9.987 8.050 4.767 1.00 1.00 C ATOM 480 C ARG A 35 11.143 7.363 4.052 1.00 1.00 C ATOM 481 O ARG A 35 11.997 6.746 4.688 1.00 1.00 O ATOM 482 CB ARG A 35 9.836 9.483 4.263 1.00 1.00 C ATOM 483 CG ARG A 35 8.406 9.982 4.439 1.00 1.00 C ATOM 484 CD ARG A 35 8.381 11.442 4.883 1.00 1.00 C ATOM 485 NE ARG A 35 7.379 11.639 5.922 1.00 1.00 N ATOM 486 CZ ARG A 35 7.044 12.853 6.350 1.00 1.00 C ATOM 487 NH1 ARG A 35 7.599 13.926 5.805 1.00 1.00 N ATOM 488 NH2 ARG A 35 6.152 12.993 7.321 1.00 1.00 N ATOM 0 H ARG A 35 10.981 8.668 6.505 1.00 1.00 H new ATOM 0 HA ARG A 35 9.068 7.502 4.558 1.00 1.00 H new ATOM 0 HB2 ARG A 35 10.521 10.136 4.804 1.00 1.00 H new ATOM 0 HB3 ARG A 35 10.114 9.532 3.210 1.00 1.00 H new ATOM 0 HG2 ARG A 35 7.863 9.875 3.500 1.00 1.00 H new ATOM 0 HG3 ARG A 35 7.891 9.366 5.177 1.00 1.00 H new ATOM 0 HD2 ARG A 35 9.363 11.732 5.256 1.00 1.00 H new ATOM 0 HD3 ARG A 35 8.161 12.084 4.030 1.00 1.00 H new ATOM 0 HE ARG A 35 6.922 10.824 6.332 1.00 1.00 H new ATOM 0 HH11 ARG A 35 8.284 13.821 5.056 1.00 1.00 H new ATOM 0 HH12 ARG A 35 7.341 14.856 6.134 1.00 1.00 H new ATOM 0 HH21 ARG A 35 5.722 12.169 7.741 1.00 1.00 H new ATOM 0 HH22 ARG A 35 5.896 13.925 7.648 1.00 1.00 H new ATOM 502 N CYS A 36 11.168 7.469 2.729 1.00 1.00 N ATOM 503 CA CYS A 36 12.223 6.853 1.935 1.00 1.00 C ATOM 504 C CYS A 36 13.170 7.916 1.394 1.00 1.00 C ATOM 505 O CYS A 36 12.747 9.005 1.007 1.00 1.00 O ATOM 506 CB CYS A 36 11.613 6.057 0.787 1.00 1.00 C ATOM 507 SG CYS A 36 12.631 4.645 0.329 1.00 1.00 S ATOM 0 H CYS A 36 10.470 7.975 2.184 1.00 1.00 H new ATOM 0 HA CYS A 36 12.791 6.176 2.572 1.00 1.00 H new ATOM 0 HB2 CYS A 36 10.620 5.710 1.074 1.00 1.00 H new ATOM 0 HB3 CYS A 36 11.486 6.708 -0.078 1.00 1.00 H new ATOM 512 N ASP A 37 14.456 7.589 1.374 1.00 1.00 N ATOM 513 CA ASP A 37 15.482 8.503 0.890 1.00 1.00 C ATOM 514 C ASP A 37 15.363 8.692 -0.616 1.00 1.00 C ATOM 515 O ASP A 37 15.683 9.795 -1.106 1.00 0.00 O ATOM 516 CB ASP A 37 16.863 7.955 1.242 1.00 1.00 C ATOM 517 CG ASP A 37 17.297 8.461 2.611 1.00 1.00 C ATOM 518 OD1 ASP A 37 17.720 9.632 2.708 1.00 1.00 O ATOM 519 OD2 ASP A 37 17.213 7.683 3.586 1.00 1.00 O ATOM 520 OXT ASP A 37 14.948 7.735 -1.305 1.00 0.00 O ATOM 0 H ASP A 37 14.815 6.688 1.691 1.00 1.00 H new ATOM 0 HA ASP A 37 15.345 9.472 1.369 1.00 1.00 H new ATOM 0 HB2 ASP A 37 16.841 6.865 1.239 1.00 1.00 H new ATOM 0 HB3 ASP A 37 17.587 8.261 0.487 1.00 1.00 H new TER 525 ASP A 37