USER MOD reduce.3.24.130724 H: found=0, std=0, add=447, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 447 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 29 SER OG : rot 180:sc= 0.338 USER MOD Set 1.2: A 34 THR OG1 : rot -69:sc= 0.37 USER MOD Set 2.1: A 24 TYR OH : rot 180:sc= -0.168 USER MOD Set 2.2: A 26 LYS NZ :NH3+ -156:sc= 1.14 (180deg=0.769) USER MOD Single : A 1 LEU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 HIS : no HE2:sc= -2.82 K(o=-2.8,f=-5.4!) USER MOD Single : A 5 ASN : amide:sc= -2.7 K(o=-2.7,f=-3.5) USER MOD Single : A 6 GLN : amide:sc= -2.08 K(o=-2.1,f=-6.5!) USER MOD Single : A 7 GLN : amide:sc= -1.66 X(o=-1.7,f=-1.6!) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 GLN : amide:sc= -0.0648 K(o=-0.065,f=-1.5) USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.676 USER MOD Single : A 14 THR OG1 : rot -1:sc= 0.651! USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0.107 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc= -2.16 K(o=-2.2,f=-2.9!) USER MOD Single : A 25 LYS NZ :NH3+ 176:sc= 0.247 (180deg=0.24) USER MOD Single : A 31 HIS : no HD1:sc= -1.24 K(o=-1.2,f=-0.19) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 LYS NZ :NH3+ -168:sc=-0.00654 (180deg=-0.127) USER MOD Single : A 50 ASN : amide:sc= 0.251 X(o=0.25,f=0) USER MOD Single : A 52 ASN : amide:sc= -2.5 K(o=-2.5,f=-0.61) USER MOD Single : A 56 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 ASN : amide:sc= -2.72 K(o=-2.7,f=-7.5!) USER MOD Single : A 61 ASN : amide:sc= 1.02 K(o=1,f=-0.4) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 4.302 14.675 0.136 1.00 0.00 N ATOM 2 CA LEU A 1 3.734 13.607 -0.727 1.00 0.00 C ATOM 3 C LEU A 1 2.383 13.133 -0.201 1.00 0.00 C ATOM 4 O LEU A 1 2.203 12.955 1.005 1.00 0.00 O ATOM 5 CB LEU A 1 4.721 12.440 -0.772 1.00 0.00 C ATOM 6 CG LEU A 1 4.714 11.634 -2.072 1.00 0.00 C ATOM 7 CD1 LEU A 1 6.102 11.090 -2.372 1.00 0.00 C ATOM 8 CD2 LEU A 1 3.702 10.501 -1.992 1.00 0.00 C ATOM 0 H1 LEU A 1 5.221 14.978 -0.246 1.00 0.00 H new ATOM 0 H2 LEU A 1 3.652 15.486 0.158 1.00 0.00 H new ATOM 0 H3 LEU A 1 4.432 14.309 1.101 1.00 0.00 H new ATOM 0 HA LEU A 1 3.575 14.004 -1.729 1.00 0.00 H new ATOM 0 HB2 LEU A 1 5.726 12.828 -0.609 1.00 0.00 H new ATOM 0 HB3 LEU A 1 4.501 11.766 0.056 1.00 0.00 H new ATOM 0 HG LEU A 1 4.423 12.298 -2.886 1.00 0.00 H new ATOM 0 HD11 LEU A 1 6.076 10.520 -3.300 1.00 0.00 H new ATOM 0 HD12 LEU A 1 6.803 11.918 -2.474 1.00 0.00 H new ATOM 0 HD13 LEU A 1 6.423 10.442 -1.557 1.00 0.00 H new ATOM 0 HD21 LEU A 1 3.711 9.939 -2.926 1.00 0.00 H new ATOM 0 HD22 LEU A 1 3.962 9.838 -1.167 1.00 0.00 H new ATOM 0 HD23 LEU A 1 2.707 10.913 -1.826 1.00 0.00 H new ATOM 22 N GLU A 2 1.436 12.931 -1.111 1.00 0.00 N ATOM 23 CA GLU A 2 0.101 12.478 -0.739 1.00 0.00 C ATOM 24 C GLU A 2 -0.227 11.149 -1.411 1.00 0.00 C ATOM 25 O GLU A 2 -0.644 11.113 -2.569 1.00 0.00 O ATOM 26 CB GLU A 2 -0.943 13.528 -1.120 1.00 0.00 C ATOM 27 CG GLU A 2 -1.038 14.679 -0.131 1.00 0.00 C ATOM 28 CD GLU A 2 -1.310 16.008 -0.807 1.00 0.00 C ATOM 29 OE1 GLU A 2 -2.306 16.101 -1.555 1.00 0.00 O ATOM 30 OE2 GLU A 2 -0.527 16.957 -0.587 1.00 0.00 O ATOM 0 H GLU A 2 1.569 13.074 -2.112 1.00 0.00 H new ATOM 0 HA GLU A 2 0.081 12.334 0.341 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -0.703 13.926 -2.106 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -1.918 13.047 -1.199 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -1.832 14.472 0.587 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -0.108 14.746 0.433 1.00 0.00 H new ATOM 37 N CYS A 3 -0.033 10.058 -0.678 1.00 0.00 N ATOM 38 CA CYS A 3 -0.302 8.727 -1.197 1.00 0.00 C ATOM 39 C CYS A 3 -1.793 8.411 -1.141 1.00 0.00 C ATOM 40 O CYS A 3 -2.618 9.296 -0.914 1.00 0.00 O ATOM 41 CB CYS A 3 0.482 7.694 -0.393 1.00 0.00 C ATOM 42 SG CYS A 3 2.228 8.134 -0.115 1.00 0.00 S ATOM 0 H CYS A 3 0.311 10.073 0.282 1.00 0.00 H new ATOM 0 HA CYS A 3 0.014 8.691 -2.240 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.005 7.556 0.573 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.438 6.736 -0.912 1.00 0.00 H new ATOM 47 N HIS A 4 -2.132 7.143 -1.351 1.00 0.00 N ATOM 48 CA HIS A 4 -3.523 6.709 -1.325 1.00 0.00 C ATOM 49 C HIS A 4 -3.866 6.057 0.009 1.00 0.00 C ATOM 50 O HIS A 4 -4.983 6.193 0.508 1.00 0.00 O ATOM 51 CB HIS A 4 -3.795 5.733 -2.470 1.00 0.00 C ATOM 52 CG HIS A 4 -4.073 6.410 -3.777 1.00 0.00 C ATOM 53 ND1 HIS A 4 -4.982 7.438 -3.909 1.00 0.00 N ATOM 54 CD2 HIS A 4 -3.558 6.203 -5.012 1.00 0.00 C ATOM 55 CE1 HIS A 4 -5.013 7.835 -5.169 1.00 0.00 C ATOM 56 NE2 HIS A 4 -4.159 7.102 -5.859 1.00 0.00 N ATOM 0 H HIS A 4 -1.462 6.398 -1.541 1.00 0.00 H new ATOM 0 HA HIS A 4 -4.154 7.589 -1.449 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -2.935 5.073 -2.587 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -4.646 5.104 -2.207 1.00 0.00 H new ATOM 0 HD1 HIS A 4 -5.543 7.831 -3.153 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -2.814 5.468 -5.281 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -5.632 8.625 -5.567 1.00 0.00 H new ATOM 65 N ASN A 5 -2.895 5.347 0.582 1.00 0.00 N ATOM 66 CA ASN A 5 -3.079 4.667 1.863 1.00 0.00 C ATOM 67 C ASN A 5 -4.423 3.941 1.923 1.00 0.00 C ATOM 68 O ASN A 5 -5.015 3.797 2.993 1.00 0.00 O ATOM 69 CB ASN A 5 -2.971 5.666 3.019 1.00 0.00 C ATOM 70 CG ASN A 5 -4.093 6.686 3.015 1.00 0.00 C ATOM 71 OD1 ASN A 5 -3.982 7.746 2.398 1.00 0.00 O ATOM 72 ND2 ASN A 5 -5.183 6.370 3.705 1.00 0.00 N ATOM 0 H ASN A 5 -1.967 5.228 0.176 1.00 0.00 H new ATOM 0 HA ASN A 5 -2.288 3.923 1.958 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -2.981 5.124 3.965 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -2.014 6.184 2.958 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -5.971 7.017 3.738 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -5.232 5.480 4.202 1.00 0.00 H new ATOM 79 N GLN A 6 -4.897 3.486 0.768 1.00 0.00 N ATOM 80 CA GLN A 6 -6.168 2.776 0.690 1.00 0.00 C ATOM 81 C GLN A 6 -5.958 1.271 0.821 1.00 0.00 C ATOM 82 O GLN A 6 -5.158 0.681 0.096 1.00 0.00 O ATOM 83 CB GLN A 6 -6.873 3.092 -0.630 1.00 0.00 C ATOM 84 CG GLN A 6 -6.120 2.601 -1.856 1.00 0.00 C ATOM 85 CD GLN A 6 -6.422 3.423 -3.094 1.00 0.00 C ATOM 86 OE1 GLN A 6 -6.737 4.609 -3.004 1.00 0.00 O ATOM 87 NE2 GLN A 6 -6.328 2.793 -4.259 1.00 0.00 N ATOM 0 H GLN A 6 -4.420 3.596 -0.127 1.00 0.00 H new ATOM 0 HA GLN A 6 -6.795 3.111 1.517 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -7.865 2.641 -0.619 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -7.013 4.170 -0.708 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -5.049 2.632 -1.656 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -6.379 1.559 -2.044 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -6.063 1.808 -4.286 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -6.520 3.294 -5.127 1.00 0.00 H new ATOM 96 N GLN A 7 -6.682 0.656 1.751 1.00 0.00 N ATOM 97 CA GLN A 7 -6.576 -0.779 1.977 1.00 0.00 C ATOM 98 C GLN A 7 -7.805 -1.505 1.438 1.00 0.00 C ATOM 99 O GLN A 7 -8.894 -0.937 1.372 1.00 0.00 O ATOM 100 CB GLN A 7 -6.409 -1.078 3.471 1.00 0.00 C ATOM 101 CG GLN A 7 -7.074 -0.061 4.386 1.00 0.00 C ATOM 102 CD GLN A 7 -6.204 1.156 4.634 1.00 0.00 C ATOM 103 OE1 GLN A 7 -6.544 2.269 4.230 1.00 0.00 O ATOM 104 NE2 GLN A 7 -5.075 0.952 5.302 1.00 0.00 N ATOM 0 H GLN A 7 -7.349 1.131 2.360 1.00 0.00 H new ATOM 0 HA GLN A 7 -5.696 -1.139 1.444 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -6.822 -2.065 3.681 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -5.345 -1.121 3.705 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -8.019 0.256 3.945 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -7.310 -0.535 5.339 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -4.832 0.013 5.618 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -4.450 1.734 5.499 1.00 0.00 H new ATOM 113 N SER A 8 -7.621 -2.764 1.053 1.00 0.00 N ATOM 114 CA SER A 8 -8.715 -3.567 0.519 1.00 0.00 C ATOM 115 C SER A 8 -9.299 -2.924 -0.736 1.00 0.00 C ATOM 116 O SER A 8 -8.687 -2.036 -1.331 1.00 0.00 O ATOM 117 CB SER A 8 -9.806 -3.742 1.576 1.00 0.00 C ATOM 118 OG SER A 8 -9.247 -4.066 2.838 1.00 0.00 O ATOM 0 H SER A 8 -6.725 -3.250 1.101 1.00 0.00 H new ATOM 0 HA SER A 8 -8.320 -4.547 0.250 1.00 0.00 H new ATOM 0 HB2 SER A 8 -10.388 -2.824 1.658 1.00 0.00 H new ATOM 0 HB3 SER A 8 -10.494 -4.529 1.266 1.00 0.00 H new ATOM 0 HG SER A 8 -9.965 -4.171 3.497 1.00 0.00 H new ATOM 124 N SER A 9 -10.485 -3.375 -1.133 1.00 0.00 N ATOM 125 CA SER A 9 -11.149 -2.841 -2.316 1.00 0.00 C ATOM 126 C SER A 9 -12.151 -1.753 -1.938 1.00 0.00 C ATOM 127 O SER A 9 -13.129 -1.524 -2.650 1.00 0.00 O ATOM 128 CB SER A 9 -11.859 -3.961 -3.078 1.00 0.00 C ATOM 129 OG SER A 9 -10.949 -4.982 -3.449 1.00 0.00 O ATOM 0 H SER A 9 -11.005 -4.109 -0.652 1.00 0.00 H new ATOM 0 HA SER A 9 -10.387 -2.399 -2.958 1.00 0.00 H new ATOM 0 HB2 SER A 9 -12.650 -4.382 -2.458 1.00 0.00 H new ATOM 0 HB3 SER A 9 -12.336 -3.553 -3.969 1.00 0.00 H new ATOM 0 HG SER A 9 -11.428 -5.687 -3.933 1.00 0.00 H new ATOM 135 N GLN A 10 -11.901 -1.085 -0.816 1.00 0.00 N ATOM 136 CA GLN A 10 -12.782 -0.021 -0.347 1.00 0.00 C ATOM 137 C GLN A 10 -12.669 1.212 -1.240 1.00 0.00 C ATOM 138 O GLN A 10 -11.965 1.195 -2.249 1.00 0.00 O ATOM 139 CB GLN A 10 -12.445 0.345 1.097 1.00 0.00 C ATOM 140 CG GLN A 10 -13.221 -0.463 2.119 1.00 0.00 C ATOM 141 CD GLN A 10 -14.313 0.344 2.796 1.00 0.00 C ATOM 142 OE1 GLN A 10 -14.869 1.273 2.210 1.00 0.00 O ATOM 143 NE2 GLN A 10 -14.626 -0.010 4.037 1.00 0.00 N ATOM 0 H GLN A 10 -11.096 -1.262 -0.215 1.00 0.00 H new ATOM 0 HA GLN A 10 -13.809 -0.384 -0.392 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -11.378 0.197 1.262 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -12.648 1.405 1.252 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -13.666 -1.330 1.630 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -12.533 -0.842 2.875 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -14.139 -0.787 4.484 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -15.354 0.495 4.543 1.00 0.00 H new ATOM 152 N ALA A 11 -13.364 2.278 -0.859 1.00 0.00 N ATOM 153 CA ALA A 11 -13.342 3.519 -1.623 1.00 0.00 C ATOM 154 C ALA A 11 -12.009 4.247 -1.447 1.00 0.00 C ATOM 155 O ALA A 11 -11.694 4.720 -0.356 1.00 0.00 O ATOM 156 CB ALA A 11 -14.493 4.418 -1.200 1.00 0.00 C ATOM 0 H ALA A 11 -13.950 2.307 -0.025 1.00 0.00 H new ATOM 0 HA ALA A 11 -13.457 3.271 -2.678 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -14.465 5.341 -1.778 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -15.439 3.907 -1.379 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -14.402 4.651 -0.139 1.00 0.00 H new ATOM 162 N PRO A 12 -11.205 4.348 -2.522 1.00 0.00 N ATOM 163 CA PRO A 12 -9.902 5.021 -2.480 1.00 0.00 C ATOM 164 C PRO A 12 -9.937 6.335 -1.705 1.00 0.00 C ATOM 165 O PRO A 12 -11.001 6.915 -1.492 1.00 0.00 O ATOM 166 CB PRO A 12 -9.615 5.274 -3.956 1.00 0.00 C ATOM 167 CG PRO A 12 -10.226 4.102 -4.631 1.00 0.00 C ATOM 168 CD PRO A 12 -11.493 3.813 -3.869 1.00 0.00 C ATOM 0 HA PRO A 12 -9.145 4.426 -1.968 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.058 6.210 -4.297 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.545 5.338 -4.152 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.439 4.319 -5.678 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.553 3.244 -4.613 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -12.356 4.303 -4.321 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -11.711 2.745 -3.840 1.00 0.00 H new ATOM 176 N THR A 13 -8.763 6.798 -1.288 1.00 0.00 N ATOM 177 CA THR A 13 -8.656 8.044 -0.536 1.00 0.00 C ATOM 178 C THR A 13 -7.236 8.596 -0.603 1.00 0.00 C ATOM 179 O THR A 13 -6.288 7.865 -0.887 1.00 0.00 O ATOM 180 CB THR A 13 -9.062 7.822 0.921 1.00 0.00 C ATOM 181 OG1 THR A 13 -9.897 6.684 1.042 1.00 0.00 O ATOM 182 CG2 THR A 13 -9.800 8.999 1.523 1.00 0.00 C ATOM 0 H THR A 13 -7.873 6.330 -1.458 1.00 0.00 H new ATOM 0 HA THR A 13 -9.332 8.771 -0.986 1.00 0.00 H new ATOM 0 HB THR A 13 -8.126 7.684 1.463 1.00 0.00 H new ATOM 0 HG1 THR A 13 -10.145 6.558 1.982 1.00 0.00 H new ATOM 0 HG21 THR A 13 -10.059 8.775 2.558 1.00 0.00 H new ATOM 0 HG22 THR A 13 -9.163 9.883 1.491 1.00 0.00 H new ATOM 0 HG23 THR A 13 -10.710 9.187 0.954 1.00 0.00 H new ATOM 190 N THR A 14 -7.096 9.891 -0.337 1.00 0.00 N ATOM 191 CA THR A 14 -5.789 10.540 -0.367 1.00 0.00 C ATOM 192 C THR A 14 -5.538 11.313 0.925 1.00 0.00 C ATOM 193 O THR A 14 -6.286 12.230 1.266 1.00 0.00 O ATOM 194 CB THR A 14 -5.689 11.484 -1.567 1.00 0.00 C ATOM 195 OG1 THR A 14 -6.371 12.699 -1.308 1.00 0.00 O ATOM 196 CG2 THR A 14 -6.263 10.900 -2.840 1.00 0.00 C ATOM 0 H THR A 14 -7.870 10.511 -0.099 1.00 0.00 H new ATOM 0 HA THR A 14 -5.029 9.765 -0.462 1.00 0.00 H new ATOM 0 HB THR A 14 -4.622 11.652 -1.712 1.00 0.00 H new ATOM 0 HG1 THR A 14 -6.774 12.664 -0.415 1.00 0.00 H new ATOM 0 HG21 THR A 14 -6.159 11.622 -3.650 1.00 0.00 H new ATOM 0 HG22 THR A 14 -5.725 9.987 -3.096 1.00 0.00 H new ATOM 0 HG23 THR A 14 -7.318 10.670 -2.691 1.00 0.00 H new ATOM 204 N LYS A 15 -4.481 10.937 1.638 1.00 0.00 N ATOM 205 CA LYS A 15 -4.133 11.595 2.892 1.00 0.00 C ATOM 206 C LYS A 15 -2.639 11.900 2.952 1.00 0.00 C ATOM 207 O LYS A 15 -1.924 11.750 1.961 1.00 0.00 O ATOM 208 CB LYS A 15 -4.538 10.719 4.081 1.00 0.00 C ATOM 209 CG LYS A 15 -5.260 11.482 5.180 1.00 0.00 C ATOM 210 CD LYS A 15 -6.686 11.819 4.778 1.00 0.00 C ATOM 211 CE LYS A 15 -7.548 12.129 5.991 1.00 0.00 C ATOM 212 NZ LYS A 15 -7.578 13.586 6.293 1.00 0.00 N ATOM 0 H LYS A 15 -3.851 10.181 1.369 1.00 0.00 H new ATOM 0 HA LYS A 15 -4.678 12.538 2.943 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -5.181 9.914 3.726 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -3.646 10.253 4.499 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -5.269 10.886 6.093 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -4.717 12.400 5.404 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -6.682 12.676 4.104 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -7.117 10.983 4.228 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -8.563 11.774 5.815 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -7.166 11.587 6.856 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -8.176 13.755 7.127 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -6.612 13.920 6.486 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -7.966 14.102 5.478 1.00 0.00 H new ATOM 226 N THR A 16 -2.174 12.328 4.122 1.00 0.00 N ATOM 227 CA THR A 16 -0.765 12.654 4.313 1.00 0.00 C ATOM 228 C THR A 16 -0.241 12.066 5.619 1.00 0.00 C ATOM 229 O THR A 16 -1.002 11.845 6.561 1.00 0.00 O ATOM 230 CB THR A 16 -0.567 14.170 4.309 1.00 0.00 C ATOM 231 OG1 THR A 16 -1.191 14.755 3.179 1.00 0.00 O ATOM 232 CG2 THR A 16 0.889 14.584 4.295 1.00 0.00 C ATOM 0 H THR A 16 -2.753 12.457 4.952 1.00 0.00 H new ATOM 0 HA THR A 16 -0.202 12.217 3.488 1.00 0.00 H new ATOM 0 HB THR A 16 -1.019 14.522 5.236 1.00 0.00 H new ATOM 0 HG1 THR A 16 -1.054 15.725 3.196 1.00 0.00 H new ATOM 0 HG21 THR A 16 0.958 15.672 4.293 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.388 14.191 5.181 1.00 0.00 H new ATOM 0 HG23 THR A 16 1.371 14.188 3.401 1.00 0.00 H new ATOM 240 N CYS A 17 1.065 11.816 5.669 1.00 0.00 N ATOM 241 CA CYS A 17 1.691 11.255 6.860 1.00 0.00 C ATOM 242 C CYS A 17 2.601 12.281 7.529 1.00 0.00 C ATOM 243 O CYS A 17 2.932 13.309 6.939 1.00 0.00 O ATOM 244 CB CYS A 17 2.497 10.004 6.500 1.00 0.00 C ATOM 245 SG CYS A 17 1.599 8.817 5.449 1.00 0.00 S ATOM 0 H CYS A 17 1.709 11.993 4.898 1.00 0.00 H new ATOM 0 HA CYS A 17 0.901 10.981 7.559 1.00 0.00 H new ATOM 0 HB2 CYS A 17 3.410 10.308 5.988 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.799 9.503 7.419 1.00 0.00 H new ATOM 250 N SER A 18 3.004 11.994 8.763 1.00 0.00 N ATOM 251 CA SER A 18 3.878 12.891 9.510 1.00 0.00 C ATOM 252 C SER A 18 5.244 12.996 8.840 1.00 0.00 C ATOM 253 O SER A 18 5.609 14.046 8.313 1.00 0.00 O ATOM 254 CB SER A 18 4.037 12.400 10.950 1.00 0.00 C ATOM 255 OG SER A 18 3.817 11.002 11.040 1.00 0.00 O ATOM 0 H SER A 18 2.739 11.147 9.266 1.00 0.00 H new ATOM 0 HA SER A 18 3.421 13.881 9.522 1.00 0.00 H new ATOM 0 HB2 SER A 18 5.038 12.638 11.310 1.00 0.00 H new ATOM 0 HB3 SER A 18 3.333 12.924 11.596 1.00 0.00 H new ATOM 0 HG SER A 18 3.926 10.713 11.970 1.00 0.00 H new ATOM 261 N GLY A 19 5.994 11.899 8.863 1.00 0.00 N ATOM 262 CA GLY A 19 7.309 11.886 8.253 1.00 0.00 C ATOM 263 C GLY A 19 7.271 11.419 6.812 1.00 0.00 C ATOM 264 O GLY A 19 7.804 10.360 6.481 1.00 0.00 O ATOM 0 H GLY A 19 5.713 11.018 9.294 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.737 12.887 8.297 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.967 11.233 8.827 1.00 0.00 H new ATOM 268 N GLU A 20 6.636 12.210 5.953 1.00 0.00 N ATOM 269 CA GLU A 20 6.524 11.873 4.538 1.00 0.00 C ATOM 270 C GLU A 20 7.901 11.701 3.905 1.00 0.00 C ATOM 271 O GLU A 20 8.784 12.541 4.076 1.00 0.00 O ATOM 272 CB GLU A 20 5.739 12.956 3.795 1.00 0.00 C ATOM 273 CG GLU A 20 4.243 12.687 3.733 1.00 0.00 C ATOM 274 CD GLU A 20 3.898 11.498 2.857 1.00 0.00 C ATOM 275 OE1 GLU A 20 4.831 10.865 2.318 1.00 0.00 O ATOM 276 OE2 GLU A 20 2.694 11.201 2.708 1.00 0.00 O ATOM 0 H GLU A 20 6.190 13.090 6.212 1.00 0.00 H new ATOM 0 HA GLU A 20 5.989 10.926 4.459 1.00 0.00 H new ATOM 0 HB2 GLU A 20 5.908 13.916 4.284 1.00 0.00 H new ATOM 0 HB3 GLU A 20 6.127 13.043 2.780 1.00 0.00 H new ATOM 0 HG2 GLU A 20 3.867 12.511 4.741 1.00 0.00 H new ATOM 0 HG3 GLU A 20 3.734 13.573 3.353 1.00 0.00 H new ATOM 283 N THR A 21 8.074 10.605 3.172 1.00 0.00 N ATOM 284 CA THR A 21 9.341 10.319 2.510 1.00 0.00 C ATOM 285 C THR A 21 9.142 9.319 1.378 1.00 0.00 C ATOM 286 O THR A 21 9.534 9.566 0.237 1.00 0.00 O ATOM 287 CB THR A 21 10.359 9.778 3.516 1.00 0.00 C ATOM 288 OG1 THR A 21 9.704 9.240 4.652 1.00 0.00 O ATOM 289 CG2 THR A 21 11.334 10.827 4.004 1.00 0.00 C ATOM 0 H THR A 21 7.352 9.901 3.022 1.00 0.00 H new ATOM 0 HA THR A 21 9.723 11.249 2.089 1.00 0.00 H new ATOM 0 HB THR A 21 10.915 9.010 2.979 1.00 0.00 H new ATOM 0 HG1 THR A 21 10.371 8.898 5.283 1.00 0.00 H new ATOM 0 HG21 THR A 21 12.028 10.377 4.714 1.00 0.00 H new ATOM 0 HG22 THR A 21 11.891 11.228 3.157 1.00 0.00 H new ATOM 0 HG23 THR A 21 10.787 11.633 4.493 1.00 0.00 H new ATOM 297 N ASN A 22 8.527 8.190 1.704 1.00 0.00 N ATOM 298 CA ASN A 22 8.266 7.144 0.720 1.00 0.00 C ATOM 299 C ASN A 22 7.043 6.324 1.119 1.00 0.00 C ATOM 300 O ASN A 22 6.737 6.183 2.303 1.00 0.00 O ATOM 301 CB ASN A 22 9.478 6.215 0.569 1.00 0.00 C ATOM 302 CG ASN A 22 10.766 6.825 1.091 1.00 0.00 C ATOM 303 OD1 ASN A 22 11.269 7.806 0.544 1.00 0.00 O ATOM 304 ND2 ASN A 22 11.304 6.242 2.155 1.00 0.00 N ATOM 0 H ASN A 22 8.198 7.973 2.645 1.00 0.00 H new ATOM 0 HA ASN A 22 8.075 7.631 -0.236 1.00 0.00 H new ATOM 0 HB2 ASN A 22 9.283 5.284 1.101 1.00 0.00 H new ATOM 0 HB3 ASN A 22 9.604 5.961 -0.483 1.00 0.00 H new ATOM 0 HD21 ASN A 22 12.170 6.606 2.552 1.00 0.00 H new ATOM 0 HD22 ASN A 22 10.851 5.430 2.575 1.00 0.00 H new ATOM 311 N CYS A 23 6.355 5.778 0.123 1.00 0.00 N ATOM 312 CA CYS A 23 5.175 4.962 0.366 1.00 0.00 C ATOM 313 C CYS A 23 5.367 3.577 -0.235 1.00 0.00 C ATOM 314 O CYS A 23 6.450 3.250 -0.718 1.00 0.00 O ATOM 315 CB CYS A 23 3.934 5.626 -0.232 1.00 0.00 C ATOM 316 SG CYS A 23 2.951 6.579 0.971 1.00 0.00 S ATOM 0 H CYS A 23 6.596 5.887 -0.862 1.00 0.00 H new ATOM 0 HA CYS A 23 5.033 4.866 1.442 1.00 0.00 H new ATOM 0 HB2 CYS A 23 4.243 6.289 -1.040 1.00 0.00 H new ATOM 0 HB3 CYS A 23 3.301 4.857 -0.675 1.00 0.00 H new ATOM 321 N TYR A 24 4.320 2.766 -0.207 1.00 0.00 N ATOM 322 CA TYR A 24 4.399 1.421 -0.761 1.00 0.00 C ATOM 323 C TYR A 24 3.017 0.853 -1.052 1.00 0.00 C ATOM 324 O TYR A 24 1.998 1.503 -0.823 1.00 0.00 O ATOM 325 CB TYR A 24 5.149 0.492 0.195 1.00 0.00 C ATOM 326 CG TYR A 24 4.495 0.357 1.551 1.00 0.00 C ATOM 327 CD1 TYR A 24 3.301 -0.338 1.704 1.00 0.00 C ATOM 328 CD2 TYR A 24 5.072 0.923 2.680 1.00 0.00 C ATOM 329 CE1 TYR A 24 2.702 -0.462 2.943 1.00 0.00 C ATOM 330 CE2 TYR A 24 4.479 0.802 3.923 1.00 0.00 C ATOM 331 CZ TYR A 24 3.295 0.109 4.048 1.00 0.00 C ATOM 332 OH TYR A 24 2.702 -0.013 5.283 1.00 0.00 O ATOM 0 H TYR A 24 3.413 3.012 0.189 1.00 0.00 H new ATOM 0 HA TYR A 24 4.944 1.487 -1.702 1.00 0.00 H new ATOM 0 HB2 TYR A 24 5.228 -0.495 -0.260 1.00 0.00 H new ATOM 0 HB3 TYR A 24 6.165 0.865 0.327 1.00 0.00 H new ATOM 0 HD1 TYR A 24 2.834 -0.788 0.841 1.00 0.00 H new ATOM 0 HD2 TYR A 24 6.000 1.467 2.586 1.00 0.00 H new ATOM 0 HE1 TYR A 24 1.773 -1.004 3.045 1.00 0.00 H new ATOM 0 HE2 TYR A 24 4.941 1.248 4.791 1.00 0.00 H new ATOM 0 HH TYR A 24 3.248 0.446 5.955 1.00 0.00 H new ATOM 342 N LYS A 25 3.004 -0.376 -1.550 1.00 0.00 N ATOM 343 CA LYS A 25 1.765 -1.070 -1.871 1.00 0.00 C ATOM 344 C LYS A 25 1.990 -2.572 -1.834 1.00 0.00 C ATOM 345 O LYS A 25 2.860 -3.096 -2.529 1.00 0.00 O ATOM 346 CB LYS A 25 1.251 -0.655 -3.251 1.00 0.00 C ATOM 347 CG LYS A 25 -0.228 -0.939 -3.461 1.00 0.00 C ATOM 348 CD LYS A 25 -0.578 -0.992 -4.940 1.00 0.00 C ATOM 349 CE LYS A 25 -1.854 -1.781 -5.188 1.00 0.00 C ATOM 350 NZ LYS A 25 -1.613 -2.970 -6.052 1.00 0.00 N ATOM 0 H LYS A 25 3.847 -0.917 -1.742 1.00 0.00 H new ATOM 0 HA LYS A 25 1.015 -0.798 -1.128 1.00 0.00 H new ATOM 0 HB2 LYS A 25 1.431 0.411 -3.391 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.825 -1.178 -4.016 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -0.489 -1.887 -2.990 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -0.821 -0.166 -2.973 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -0.697 0.022 -5.322 1.00 0.00 H new ATOM 0 HD3 LYS A 25 0.244 -1.447 -5.493 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -2.272 -2.104 -4.235 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -2.595 -1.135 -5.658 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -2.492 -3.518 -6.142 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -1.302 -2.657 -6.994 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -0.876 -3.566 -5.624 1.00 0.00 H new ATOM 364 N LYS A 26 1.210 -3.266 -1.018 1.00 0.00 N ATOM 365 CA LYS A 26 1.341 -4.711 -0.902 1.00 0.00 C ATOM 366 C LYS A 26 0.072 -5.413 -1.332 1.00 0.00 C ATOM 367 O LYS A 26 -1.015 -4.843 -1.294 1.00 0.00 O ATOM 368 CB LYS A 26 1.681 -5.121 0.530 1.00 0.00 C ATOM 369 CG LYS A 26 0.921 -4.353 1.601 1.00 0.00 C ATOM 370 CD LYS A 26 1.865 -3.617 2.536 1.00 0.00 C ATOM 371 CE LYS A 26 1.193 -3.284 3.859 1.00 0.00 C ATOM 372 NZ LYS A 26 2.185 -2.946 4.917 1.00 0.00 N ATOM 0 H LYS A 26 0.485 -2.855 -0.430 1.00 0.00 H new ATOM 0 HA LYS A 26 2.155 -5.011 -1.562 1.00 0.00 H new ATOM 0 HB2 LYS A 26 1.476 -6.185 0.649 1.00 0.00 H new ATOM 0 HB3 LYS A 26 2.750 -4.982 0.691 1.00 0.00 H new ATOM 0 HG2 LYS A 26 0.246 -3.639 1.128 1.00 0.00 H new ATOM 0 HG3 LYS A 26 0.303 -5.043 2.176 1.00 0.00 H new ATOM 0 HD2 LYS A 26 2.748 -4.229 2.719 1.00 0.00 H new ATOM 0 HD3 LYS A 26 2.208 -2.698 2.060 1.00 0.00 H new ATOM 0 HE2 LYS A 26 0.512 -2.445 3.719 1.00 0.00 H new ATOM 0 HE3 LYS A 26 0.591 -4.133 4.184 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 1.768 -3.122 5.853 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 3.033 -3.537 4.799 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 2.448 -1.943 4.838 1.00 0.00 H new ATOM 386 N TRP A 27 0.222 -6.664 -1.729 1.00 0.00 N ATOM 387 CA TRP A 27 -0.918 -7.464 -2.151 1.00 0.00 C ATOM 388 C TRP A 27 -0.604 -8.948 -2.098 1.00 0.00 C ATOM 389 O TRP A 27 0.555 -9.353 -2.021 1.00 0.00 O ATOM 390 CB TRP A 27 -1.372 -7.089 -3.558 1.00 0.00 C ATOM 391 CG TRP A 27 -0.293 -7.120 -4.574 1.00 0.00 C ATOM 392 CD1 TRP A 27 -0.035 -8.142 -5.409 1.00 0.00 C ATOM 393 CD2 TRP A 27 0.653 -6.086 -4.883 1.00 0.00 C ATOM 394 NE1 TRP A 27 1.020 -7.834 -6.222 1.00 0.00 N ATOM 395 CE2 TRP A 27 1.465 -6.576 -5.921 1.00 0.00 C ATOM 396 CE3 TRP A 27 0.899 -4.800 -4.386 1.00 0.00 C ATOM 397 CZ2 TRP A 27 2.502 -5.831 -6.474 1.00 0.00 C ATOM 398 CZ3 TRP A 27 1.929 -4.061 -4.937 1.00 0.00 C ATOM 399 CH2 TRP A 27 2.720 -4.578 -5.971 1.00 0.00 C ATOM 0 H TRP A 27 1.119 -7.149 -1.769 1.00 0.00 H new ATOM 0 HA TRP A 27 -1.727 -7.251 -1.453 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -2.165 -7.771 -3.866 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -1.804 -6.089 -3.534 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -0.583 -9.073 -5.434 1.00 0.00 H new ATOM 0 HE1 TRP A 27 1.413 -8.445 -6.939 1.00 0.00 H new ATOM 0 HE3 TRP A 27 0.296 -4.394 -3.588 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 3.113 -6.228 -7.272 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 2.127 -3.067 -4.564 1.00 0.00 H new ATOM 0 HH2 TRP A 27 3.518 -3.975 -6.379 1.00 0.00 H new ATOM 410 N TRP A 28 -1.656 -9.751 -2.140 1.00 0.00 N ATOM 411 CA TRP A 28 -1.516 -11.199 -2.096 1.00 0.00 C ATOM 412 C TRP A 28 -2.769 -11.880 -2.638 1.00 0.00 C ATOM 413 O TRP A 28 -3.702 -11.217 -3.091 1.00 0.00 O ATOM 414 CB TRP A 28 -1.270 -11.646 -0.661 1.00 0.00 C ATOM 415 CG TRP A 28 -2.298 -11.126 0.271 1.00 0.00 C ATOM 416 CD1 TRP A 28 -3.459 -11.734 0.609 1.00 0.00 C ATOM 417 CD2 TRP A 28 -2.265 -9.881 0.977 1.00 0.00 C ATOM 418 NE1 TRP A 28 -4.156 -10.950 1.481 1.00 0.00 N ATOM 419 CE2 TRP A 28 -3.447 -9.808 1.728 1.00 0.00 C ATOM 420 CE3 TRP A 28 -1.352 -8.822 1.048 1.00 0.00 C ATOM 421 CZ2 TRP A 28 -3.747 -8.723 2.545 1.00 0.00 C ATOM 422 CZ3 TRP A 28 -1.651 -7.743 1.860 1.00 0.00 C ATOM 423 CH2 TRP A 28 -2.841 -7.702 2.599 1.00 0.00 C ATOM 0 H TRP A 28 -2.620 -9.423 -2.205 1.00 0.00 H new ATOM 0 HA TRP A 28 -0.669 -11.485 -2.720 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -1.261 -12.735 -0.618 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -0.285 -11.306 -0.340 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -3.785 -12.696 0.243 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -5.064 -11.180 1.885 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -0.433 -8.847 0.481 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -4.663 -8.689 3.116 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -0.956 -6.919 1.926 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -3.046 -6.846 3.224 1.00 0.00 H new ATOM 434 N SER A 29 -2.786 -13.208 -2.575 1.00 0.00 N ATOM 435 CA SER A 29 -3.926 -13.986 -3.050 1.00 0.00 C ATOM 436 C SER A 29 -4.112 -15.239 -2.201 1.00 0.00 C ATOM 437 O SER A 29 -3.319 -16.177 -2.280 1.00 0.00 O ATOM 438 CB SER A 29 -3.733 -14.372 -4.518 1.00 0.00 C ATOM 439 OG SER A 29 -4.019 -13.279 -5.374 1.00 0.00 O ATOM 0 H SER A 29 -2.022 -13.769 -2.199 1.00 0.00 H new ATOM 0 HA SER A 29 -4.821 -13.370 -2.962 1.00 0.00 H new ATOM 0 HB2 SER A 29 -2.707 -14.705 -4.678 1.00 0.00 H new ATOM 0 HB3 SER A 29 -4.383 -15.211 -4.765 1.00 0.00 H new ATOM 0 HG SER A 29 -3.887 -13.550 -6.306 1.00 0.00 H new ATOM 445 N ASP A 30 -5.162 -15.248 -1.383 1.00 0.00 N ATOM 446 CA ASP A 30 -5.444 -16.385 -0.517 1.00 0.00 C ATOM 447 C ASP A 30 -6.923 -16.763 -0.570 1.00 0.00 C ATOM 448 O ASP A 30 -7.639 -16.377 -1.493 1.00 0.00 O ATOM 449 CB ASP A 30 -5.034 -16.066 0.923 1.00 0.00 C ATOM 450 CG ASP A 30 -4.372 -17.244 1.610 1.00 0.00 C ATOM 451 OD1 ASP A 30 -4.848 -18.384 1.426 1.00 0.00 O ATOM 452 OD2 ASP A 30 -3.376 -17.027 2.333 1.00 0.00 O ATOM 0 H ASP A 30 -5.829 -14.481 -1.303 1.00 0.00 H new ATOM 0 HA ASP A 30 -4.863 -17.235 -0.874 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -4.350 -15.217 0.924 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -5.915 -15.766 1.491 1.00 0.00 H new ATOM 457 N HIS A 31 -7.372 -17.521 0.426 1.00 0.00 N ATOM 458 CA HIS A 31 -8.764 -17.954 0.497 1.00 0.00 C ATOM 459 C HIS A 31 -9.716 -16.761 0.468 1.00 0.00 C ATOM 460 O HIS A 31 -10.879 -16.894 0.091 1.00 0.00 O ATOM 461 CB HIS A 31 -8.998 -18.778 1.764 1.00 0.00 C ATOM 462 CG HIS A 31 -8.437 -18.145 3.000 1.00 0.00 C ATOM 463 ND1 HIS A 31 -7.544 -18.784 3.835 1.00 0.00 N ATOM 464 CD2 HIS A 31 -8.646 -16.922 3.543 1.00 0.00 C ATOM 465 CE1 HIS A 31 -7.230 -17.982 4.836 1.00 0.00 C ATOM 466 NE2 HIS A 31 -7.885 -16.847 4.683 1.00 0.00 N ATOM 0 H HIS A 31 -6.790 -17.849 1.197 1.00 0.00 H new ATOM 0 HA HIS A 31 -8.967 -18.573 -0.377 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -10.069 -18.929 1.897 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -8.551 -19.764 1.635 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -9.291 -16.149 3.152 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -6.552 -18.216 5.643 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -7.834 -16.044 5.310 1.00 0.00 H new ATOM 475 N ARG A 32 -9.216 -15.596 0.871 1.00 0.00 N ATOM 476 CA ARG A 32 -10.028 -14.384 0.891 1.00 0.00 C ATOM 477 C ARG A 32 -9.856 -13.582 -0.398 1.00 0.00 C ATOM 478 O ARG A 32 -10.139 -12.385 -0.435 1.00 0.00 O ATOM 479 CB ARG A 32 -9.658 -13.518 2.097 1.00 0.00 C ATOM 480 CG ARG A 32 -10.548 -13.749 3.306 1.00 0.00 C ATOM 481 CD ARG A 32 -10.740 -12.471 4.108 1.00 0.00 C ATOM 482 NE ARG A 32 -9.516 -12.067 4.796 1.00 0.00 N ATOM 483 CZ ARG A 32 -9.305 -10.844 5.277 1.00 0.00 C ATOM 484 NH1 ARG A 32 -10.232 -9.904 5.149 1.00 0.00 N ATOM 485 NH2 ARG A 32 -8.164 -10.561 5.889 1.00 0.00 N ATOM 0 H ARG A 32 -8.255 -15.466 1.187 1.00 0.00 H new ATOM 0 HA ARG A 32 -11.073 -14.683 0.970 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -8.623 -13.719 2.374 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -9.713 -12.468 1.811 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -11.518 -14.124 2.979 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -10.107 -14.517 3.942 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -11.063 -11.670 3.442 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -11.535 -12.618 4.839 1.00 0.00 H new ATOM 0 HE ARG A 32 -8.780 -12.763 4.915 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -11.112 -10.117 4.680 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -10.064 -8.969 5.520 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -7.448 -11.280 5.991 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -8.002 -9.624 6.258 1.00 0.00 H new ATOM 499 N GLY A 33 -9.394 -14.247 -1.454 1.00 0.00 N ATOM 500 CA GLY A 33 -9.199 -13.575 -2.725 1.00 0.00 C ATOM 501 C GLY A 33 -7.971 -12.686 -2.726 1.00 0.00 C ATOM 502 O GLY A 33 -7.117 -12.794 -1.846 1.00 0.00 O ATOM 0 H GLY A 33 -9.152 -15.238 -1.451 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -9.106 -14.319 -3.516 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -10.079 -12.974 -2.954 1.00 0.00 H new ATOM 506 N THR A 34 -7.883 -11.805 -3.717 1.00 0.00 N ATOM 507 CA THR A 34 -6.750 -10.894 -3.828 1.00 0.00 C ATOM 508 C THR A 34 -6.995 -9.622 -3.024 1.00 0.00 C ATOM 509 O THR A 34 -8.073 -9.032 -3.089 1.00 0.00 O ATOM 510 CB THR A 34 -6.494 -10.544 -5.296 1.00 0.00 C ATOM 511 OG1 THR A 34 -6.526 -11.708 -6.102 1.00 0.00 O ATOM 512 CG2 THR A 34 -5.160 -9.864 -5.524 1.00 0.00 C ATOM 0 H THR A 34 -8.581 -11.703 -4.453 1.00 0.00 H new ATOM 0 HA THR A 34 -5.871 -11.394 -3.422 1.00 0.00 H new ATOM 0 HB THR A 34 -7.289 -9.851 -5.572 1.00 0.00 H new ATOM 0 HG1 THR A 34 -5.746 -12.266 -5.902 1.00 0.00 H new ATOM 0 HG21 THR A 34 -5.041 -9.643 -6.585 1.00 0.00 H new ATOM 0 HG22 THR A 34 -5.122 -8.936 -4.953 1.00 0.00 H new ATOM 0 HG23 THR A 34 -4.355 -10.523 -5.198 1.00 0.00 H new ATOM 520 N ILE A 35 -5.987 -9.204 -2.265 1.00 0.00 N ATOM 521 CA ILE A 35 -6.095 -8.000 -1.448 1.00 0.00 C ATOM 522 C ILE A 35 -4.900 -7.080 -1.666 1.00 0.00 C ATOM 523 O ILE A 35 -3.813 -7.535 -2.020 1.00 0.00 O ATOM 524 CB ILE A 35 -6.198 -8.343 0.051 1.00 0.00 C ATOM 525 CG1 ILE A 35 -7.263 -9.418 0.278 1.00 0.00 C ATOM 526 CG2 ILE A 35 -6.515 -7.095 0.860 1.00 0.00 C ATOM 527 CD1 ILE A 35 -7.389 -9.848 1.724 1.00 0.00 C ATOM 0 H ILE A 35 -5.087 -9.680 -2.199 1.00 0.00 H new ATOM 0 HA ILE A 35 -7.006 -7.489 -1.758 1.00 0.00 H new ATOM 0 HB ILE A 35 -5.237 -8.734 0.386 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -8.226 -9.042 -0.066 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -7.024 -10.289 -0.332 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -6.584 -7.354 1.916 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -5.724 -6.359 0.718 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -7.464 -6.676 0.526 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -8.162 -10.612 1.810 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -6.438 -10.254 2.067 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -7.658 -8.988 2.337 1.00 0.00 H new ATOM 539 N ILE A 36 -5.110 -5.783 -1.458 1.00 0.00 N ATOM 540 CA ILE A 36 -4.049 -4.795 -1.638 1.00 0.00 C ATOM 541 C ILE A 36 -4.116 -3.705 -0.568 1.00 0.00 C ATOM 542 O ILE A 36 -5.168 -3.100 -0.358 1.00 0.00 O ATOM 543 CB ILE A 36 -4.138 -4.134 -3.031 1.00 0.00 C ATOM 544 CG1 ILE A 36 -5.478 -3.409 -3.193 1.00 0.00 C ATOM 545 CG2 ILE A 36 -3.953 -5.171 -4.131 1.00 0.00 C ATOM 546 CD1 ILE A 36 -5.688 -2.820 -4.571 1.00 0.00 C ATOM 0 H ILE A 36 -6.005 -5.391 -1.165 1.00 0.00 H new ATOM 0 HA ILE A 36 -3.102 -5.327 -1.548 1.00 0.00 H new ATOM 0 HB ILE A 36 -3.336 -3.401 -3.116 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -6.287 -4.107 -2.979 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -5.541 -2.611 -2.453 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -4.019 -4.685 -5.104 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -2.976 -5.642 -4.026 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -4.732 -5.929 -4.051 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -6.657 -2.323 -4.610 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -4.900 -2.096 -4.781 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -5.658 -3.616 -5.315 1.00 0.00 H new ATOM 558 N GLU A 37 -2.994 -3.448 0.106 1.00 0.00 N ATOM 559 CA GLU A 37 -2.950 -2.420 1.142 1.00 0.00 C ATOM 560 C GLU A 37 -1.801 -1.446 0.898 1.00 0.00 C ATOM 561 O GLU A 37 -0.985 -1.646 -0.001 1.00 0.00 O ATOM 562 CB GLU A 37 -2.816 -3.049 2.531 1.00 0.00 C ATOM 563 CG GLU A 37 -2.299 -4.475 2.517 1.00 0.00 C ATOM 564 CD GLU A 37 -1.726 -4.897 3.857 1.00 0.00 C ATOM 565 OE1 GLU A 37 -2.105 -4.292 4.881 1.00 0.00 O ATOM 566 OE2 GLU A 37 -0.898 -5.832 3.880 1.00 0.00 O ATOM 0 H GLU A 37 -2.111 -3.935 -0.047 1.00 0.00 H new ATOM 0 HA GLU A 37 -3.889 -1.868 1.098 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -2.145 -2.436 3.132 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -3.789 -3.031 3.022 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -3.110 -5.150 2.243 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -1.531 -4.572 1.750 1.00 0.00 H new ATOM 573 N ARG A 38 -1.745 -0.389 1.704 1.00 0.00 N ATOM 574 CA ARG A 38 -0.698 0.619 1.573 1.00 0.00 C ATOM 575 C ARG A 38 -0.263 1.142 2.939 1.00 0.00 C ATOM 576 O ARG A 38 -0.745 0.683 3.975 1.00 0.00 O ATOM 577 CB ARG A 38 -1.187 1.780 0.707 1.00 0.00 C ATOM 578 CG ARG A 38 -1.406 1.407 -0.748 1.00 0.00 C ATOM 579 CD ARG A 38 -2.595 2.147 -1.338 1.00 0.00 C ATOM 580 NE ARG A 38 -2.959 1.638 -2.658 1.00 0.00 N ATOM 581 CZ ARG A 38 -3.507 0.445 -2.868 1.00 0.00 C ATOM 582 NH1 ARG A 38 -3.752 -0.368 -1.848 1.00 0.00 N ATOM 583 NH2 ARG A 38 -3.812 0.062 -4.100 1.00 0.00 N ATOM 0 H ARG A 38 -2.412 -0.209 2.454 1.00 0.00 H new ATOM 0 HA ARG A 38 0.161 0.149 1.095 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -2.121 2.161 1.120 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -0.461 2.591 0.759 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -0.510 1.639 -1.323 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -1.568 0.332 -0.829 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -3.449 2.055 -0.666 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -2.360 3.209 -1.411 1.00 0.00 H new ATOM 0 HE ARG A 38 -2.782 2.234 -3.467 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -3.520 -0.079 -0.898 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -4.173 -1.282 -2.014 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -3.626 0.683 -4.888 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -4.232 -0.853 -4.260 1.00 0.00 H new ATOM 597 N GLY A 39 0.650 2.108 2.932 1.00 0.00 N ATOM 598 CA GLY A 39 1.137 2.686 4.171 1.00 0.00 C ATOM 599 C GLY A 39 1.918 3.966 3.943 1.00 0.00 C ATOM 600 O GLY A 39 1.466 4.856 3.223 1.00 0.00 O ATOM 0 H GLY A 39 1.063 2.502 2.087 1.00 0.00 H new ATOM 0 HA2 GLY A 39 0.293 2.891 4.830 1.00 0.00 H new ATOM 0 HA3 GLY A 39 1.772 1.962 4.682 1.00 0.00 H new ATOM 604 N CYS A 40 3.094 4.060 4.557 1.00 0.00 N ATOM 605 CA CYS A 40 3.938 5.242 4.415 1.00 0.00 C ATOM 606 C CYS A 40 5.386 4.924 4.783 1.00 0.00 C ATOM 607 O CYS A 40 5.865 5.296 5.855 1.00 0.00 O ATOM 608 CB CYS A 40 3.406 6.382 5.287 1.00 0.00 C ATOM 609 SG CYS A 40 3.066 7.921 4.370 1.00 0.00 S ATOM 0 H CYS A 40 3.484 3.333 5.157 1.00 0.00 H new ATOM 0 HA CYS A 40 3.913 5.556 3.372 1.00 0.00 H new ATOM 0 HB2 CYS A 40 2.490 6.053 5.777 1.00 0.00 H new ATOM 0 HB3 CYS A 40 4.131 6.592 6.074 1.00 0.00 H new ATOM 614 N GLY A 41 6.076 4.231 3.884 1.00 0.00 N ATOM 615 CA GLY A 41 7.461 3.869 4.121 1.00 0.00 C ATOM 616 C GLY A 41 7.958 2.839 3.127 1.00 0.00 C ATOM 617 O GLY A 41 7.623 2.900 1.944 1.00 0.00 O ATOM 0 H GLY A 41 5.699 3.912 2.992 1.00 0.00 H new ATOM 0 HA2 GLY A 41 8.084 4.761 4.060 1.00 0.00 H new ATOM 0 HA3 GLY A 41 7.565 3.476 5.132 1.00 0.00 H new ATOM 621 N CYS A 42 8.754 1.889 3.604 1.00 0.00 N ATOM 622 CA CYS A 42 9.287 0.841 2.742 1.00 0.00 C ATOM 623 C CYS A 42 9.742 -0.364 3.563 1.00 0.00 C ATOM 624 O CYS A 42 10.939 -0.629 3.684 1.00 0.00 O ATOM 625 CB CYS A 42 10.449 1.375 1.904 1.00 0.00 C ATOM 626 SG CYS A 42 11.129 0.160 0.728 1.00 0.00 S ATOM 0 H CYS A 42 9.044 1.823 4.580 1.00 0.00 H new ATOM 0 HA CYS A 42 8.489 0.519 2.073 1.00 0.00 H new ATOM 0 HB2 CYS A 42 10.113 2.252 1.351 1.00 0.00 H new ATOM 0 HB3 CYS A 42 11.245 1.705 2.572 1.00 0.00 H new ATOM 631 N PRO A 43 8.787 -1.114 4.139 1.00 0.00 N ATOM 632 CA PRO A 43 9.092 -2.295 4.948 1.00 0.00 C ATOM 633 C PRO A 43 9.394 -3.520 4.092 1.00 0.00 C ATOM 634 O PRO A 43 9.344 -3.458 2.863 1.00 0.00 O ATOM 635 CB PRO A 43 7.805 -2.502 5.743 1.00 0.00 C ATOM 636 CG PRO A 43 6.729 -1.997 4.844 1.00 0.00 C ATOM 637 CD PRO A 43 7.334 -0.870 4.047 1.00 0.00 C ATOM 0 HA PRO A 43 9.980 -2.158 5.565 1.00 0.00 H new ATOM 0 HB2 PRO A 43 7.655 -3.553 5.990 1.00 0.00 H new ATOM 0 HB3 PRO A 43 7.827 -1.953 6.684 1.00 0.00 H new ATOM 0 HG2 PRO A 43 6.369 -2.788 4.186 1.00 0.00 H new ATOM 0 HG3 PRO A 43 5.873 -1.648 5.421 1.00 0.00 H new ATOM 0 HD2 PRO A 43 6.991 -0.883 3.012 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.065 0.102 4.460 1.00 0.00 H new ATOM 645 N LYS A 44 9.705 -4.633 4.747 1.00 0.00 N ATOM 646 CA LYS A 44 10.014 -5.873 4.044 1.00 0.00 C ATOM 647 C LYS A 44 8.736 -6.625 3.684 1.00 0.00 C ATOM 648 O LYS A 44 7.656 -6.308 4.181 1.00 0.00 O ATOM 649 CB LYS A 44 10.919 -6.760 4.901 1.00 0.00 C ATOM 650 CG LYS A 44 12.037 -7.426 4.116 1.00 0.00 C ATOM 651 CD LYS A 44 12.434 -8.758 4.734 1.00 0.00 C ATOM 652 CE LYS A 44 13.304 -9.572 3.790 1.00 0.00 C ATOM 653 NZ LYS A 44 13.003 -11.027 3.873 1.00 0.00 N ATOM 0 H LYS A 44 9.750 -4.702 5.764 1.00 0.00 H new ATOM 0 HA LYS A 44 10.537 -5.619 3.122 1.00 0.00 H new ATOM 0 HB2 LYS A 44 11.355 -6.158 5.698 1.00 0.00 H new ATOM 0 HB3 LYS A 44 10.313 -7.530 5.378 1.00 0.00 H new ATOM 0 HG2 LYS A 44 11.717 -7.582 3.086 1.00 0.00 H new ATOM 0 HG3 LYS A 44 12.904 -6.766 4.084 1.00 0.00 H new ATOM 0 HD2 LYS A 44 12.972 -8.582 5.666 1.00 0.00 H new ATOM 0 HD3 LYS A 44 11.538 -9.325 4.985 1.00 0.00 H new ATOM 0 HE2 LYS A 44 13.151 -9.227 2.767 1.00 0.00 H new ATOM 0 HE3 LYS A 44 14.354 -9.404 4.029 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 13.617 -11.547 3.214 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 13.173 -11.362 4.843 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 12.008 -11.191 3.620 1.00 0.00 H new ATOM 667 N VAL A 45 8.867 -7.624 2.817 1.00 0.00 N ATOM 668 CA VAL A 45 7.721 -8.419 2.391 1.00 0.00 C ATOM 669 C VAL A 45 7.443 -9.553 3.370 1.00 0.00 C ATOM 670 O VAL A 45 8.356 -10.071 4.013 1.00 0.00 O ATOM 671 CB VAL A 45 7.936 -9.014 0.988 1.00 0.00 C ATOM 672 CG1 VAL A 45 8.009 -7.911 -0.057 1.00 0.00 C ATOM 673 CG2 VAL A 45 9.193 -9.871 0.958 1.00 0.00 C ATOM 0 H VAL A 45 9.754 -7.902 2.396 1.00 0.00 H new ATOM 0 HA VAL A 45 6.865 -7.744 2.364 1.00 0.00 H new ATOM 0 HB VAL A 45 7.084 -9.651 0.750 1.00 0.00 H new ATOM 0 HG11 VAL A 45 8.161 -8.352 -1.042 1.00 0.00 H new ATOM 0 HG12 VAL A 45 7.078 -7.344 -0.053 1.00 0.00 H new ATOM 0 HG13 VAL A 45 8.840 -7.245 0.174 1.00 0.00 H new ATOM 0 HG21 VAL A 45 9.329 -10.283 -0.042 1.00 0.00 H new ATOM 0 HG22 VAL A 45 10.057 -9.259 1.219 1.00 0.00 H new ATOM 0 HG23 VAL A 45 9.095 -10.685 1.676 1.00 0.00 H new ATOM 683 N LYS A 46 6.174 -9.933 3.477 1.00 0.00 N ATOM 684 CA LYS A 46 5.767 -10.998 4.367 1.00 0.00 C ATOM 685 C LYS A 46 5.520 -12.292 3.593 1.00 0.00 C ATOM 686 O LYS A 46 4.946 -12.268 2.505 1.00 0.00 O ATOM 687 CB LYS A 46 4.506 -10.596 5.132 1.00 0.00 C ATOM 688 CG LYS A 46 4.789 -9.818 6.408 1.00 0.00 C ATOM 689 CD LYS A 46 4.820 -10.731 7.622 1.00 0.00 C ATOM 690 CE LYS A 46 3.426 -11.202 8.002 1.00 0.00 C ATOM 691 NZ LYS A 46 2.609 -10.102 8.587 1.00 0.00 N ATOM 0 H LYS A 46 5.409 -9.511 2.951 1.00 0.00 H new ATOM 0 HA LYS A 46 6.574 -11.172 5.078 1.00 0.00 H new ATOM 0 HB2 LYS A 46 3.873 -9.992 4.481 1.00 0.00 H new ATOM 0 HB3 LYS A 46 3.941 -11.494 5.382 1.00 0.00 H new ATOM 0 HG2 LYS A 46 5.744 -9.301 6.316 1.00 0.00 H new ATOM 0 HG3 LYS A 46 4.025 -9.053 6.546 1.00 0.00 H new ATOM 0 HD2 LYS A 46 5.452 -11.594 7.413 1.00 0.00 H new ATOM 0 HD3 LYS A 46 5.269 -10.203 8.464 1.00 0.00 H new ATOM 0 HE2 LYS A 46 2.923 -11.598 7.120 1.00 0.00 H new ATOM 0 HE3 LYS A 46 3.502 -12.019 8.719 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 1.749 -10.499 9.017 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 3.163 -9.607 9.315 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 2.344 -9.431 7.838 1.00 0.00 H new ATOM 705 N PRO A 47 5.963 -13.441 4.140 1.00 0.00 N ATOM 706 CA PRO A 47 5.802 -14.742 3.507 1.00 0.00 C ATOM 707 C PRO A 47 4.473 -14.887 2.765 1.00 0.00 C ATOM 708 O PRO A 47 3.402 -14.769 3.361 1.00 0.00 O ATOM 709 CB PRO A 47 5.854 -15.712 4.688 1.00 0.00 C ATOM 710 CG PRO A 47 6.524 -14.999 5.808 1.00 0.00 C ATOM 711 CD PRO A 47 6.671 -13.556 5.419 1.00 0.00 C ATOM 0 HA PRO A 47 6.564 -14.915 2.747 1.00 0.00 H new ATOM 0 HB2 PRO A 47 4.850 -16.024 4.975 1.00 0.00 H new ATOM 0 HB3 PRO A 47 6.404 -16.615 4.422 1.00 0.00 H new ATOM 0 HG2 PRO A 47 5.937 -15.089 6.722 1.00 0.00 H new ATOM 0 HG3 PRO A 47 7.500 -15.440 6.011 1.00 0.00 H new ATOM 0 HD2 PRO A 47 6.238 -12.897 6.172 1.00 0.00 H new ATOM 0 HD3 PRO A 47 7.720 -13.278 5.317 1.00 0.00 H new ATOM 719 N GLY A 48 4.553 -15.148 1.464 1.00 0.00 N ATOM 720 CA GLY A 48 3.353 -15.311 0.662 1.00 0.00 C ATOM 721 C GLY A 48 2.645 -13.997 0.381 1.00 0.00 C ATOM 722 O GLY A 48 1.493 -13.989 -0.053 1.00 0.00 O ATOM 0 H GLY A 48 5.428 -15.250 0.950 1.00 0.00 H new ATOM 0 HA2 GLY A 48 3.616 -15.785 -0.284 1.00 0.00 H new ATOM 0 HA3 GLY A 48 2.667 -15.984 1.176 1.00 0.00 H new ATOM 726 N VAL A 49 3.331 -12.885 0.630 1.00 0.00 N ATOM 727 CA VAL A 49 2.756 -11.566 0.400 1.00 0.00 C ATOM 728 C VAL A 49 3.704 -10.691 -0.413 1.00 0.00 C ATOM 729 O VAL A 49 4.900 -10.621 -0.126 1.00 0.00 O ATOM 730 CB VAL A 49 2.435 -10.864 1.732 1.00 0.00 C ATOM 731 CG1 VAL A 49 1.802 -9.500 1.488 1.00 0.00 C ATOM 732 CG2 VAL A 49 1.527 -11.734 2.589 1.00 0.00 C ATOM 0 H VAL A 49 4.285 -12.872 0.991 1.00 0.00 H new ATOM 0 HA VAL A 49 1.832 -11.709 -0.160 1.00 0.00 H new ATOM 0 HB VAL A 49 3.370 -10.710 2.270 1.00 0.00 H new ATOM 0 HG11 VAL A 49 1.584 -9.024 2.444 1.00 0.00 H new ATOM 0 HG12 VAL A 49 2.491 -8.875 0.920 1.00 0.00 H new ATOM 0 HG13 VAL A 49 0.877 -9.624 0.925 1.00 0.00 H new ATOM 0 HG21 VAL A 49 1.311 -11.221 3.526 1.00 0.00 H new ATOM 0 HG22 VAL A 49 0.595 -11.923 2.056 1.00 0.00 H new ATOM 0 HG23 VAL A 49 2.023 -12.681 2.799 1.00 0.00 H new ATOM 742 N ASN A 50 3.164 -10.022 -1.427 1.00 0.00 N ATOM 743 CA ASN A 50 3.968 -9.149 -2.278 1.00 0.00 C ATOM 744 C ASN A 50 3.911 -7.709 -1.778 1.00 0.00 C ATOM 745 O ASN A 50 2.936 -7.296 -1.151 1.00 0.00 O ATOM 746 CB ASN A 50 3.485 -9.213 -3.729 1.00 0.00 C ATOM 747 CG ASN A 50 3.018 -10.599 -4.132 1.00 0.00 C ATOM 748 OD1 ASN A 50 3.828 -11.502 -4.344 1.00 0.00 O ATOM 749 ND2 ASN A 50 1.706 -10.774 -4.239 1.00 0.00 N ATOM 0 H ASN A 50 2.177 -10.067 -1.680 1.00 0.00 H new ATOM 0 HA ASN A 50 5.000 -9.497 -2.235 1.00 0.00 H new ATOM 0 HB2 ASN A 50 2.668 -8.505 -3.867 1.00 0.00 H new ATOM 0 HB3 ASN A 50 4.293 -8.900 -4.390 1.00 0.00 H new ATOM 0 HD21 ASN A 50 1.333 -11.685 -4.506 1.00 0.00 H new ATOM 0 HD22 ASN A 50 1.071 -9.997 -4.054 1.00 0.00 H new ATOM 756 N LEU A 51 4.964 -6.952 -2.060 1.00 0.00 N ATOM 757 CA LEU A 51 5.040 -5.562 -1.639 1.00 0.00 C ATOM 758 C LEU A 51 6.068 -4.800 -2.474 1.00 0.00 C ATOM 759 O LEU A 51 7.064 -5.372 -2.917 1.00 0.00 O ATOM 760 CB LEU A 51 5.408 -5.491 -0.155 1.00 0.00 C ATOM 761 CG LEU A 51 5.792 -4.105 0.362 1.00 0.00 C ATOM 762 CD1 LEU A 51 4.549 -3.272 0.614 1.00 0.00 C ATOM 763 CD2 LEU A 51 6.624 -4.230 1.628 1.00 0.00 C ATOM 0 H LEU A 51 5.778 -7.280 -2.580 1.00 0.00 H new ATOM 0 HA LEU A 51 4.066 -5.097 -1.790 1.00 0.00 H new ATOM 0 HB2 LEU A 51 4.563 -5.856 0.429 1.00 0.00 H new ATOM 0 HB3 LEU A 51 6.240 -6.171 0.028 1.00 0.00 H new ATOM 0 HG LEU A 51 6.392 -3.600 -0.395 1.00 0.00 H new ATOM 0 HD11 LEU A 51 4.839 -2.288 0.982 1.00 0.00 H new ATOM 0 HD12 LEU A 51 3.990 -3.162 -0.315 1.00 0.00 H new ATOM 0 HD13 LEU A 51 3.924 -3.767 1.357 1.00 0.00 H new ATOM 0 HD21 LEU A 51 6.892 -3.236 1.987 1.00 0.00 H new ATOM 0 HD22 LEU A 51 6.047 -4.749 2.393 1.00 0.00 H new ATOM 0 HD23 LEU A 51 7.531 -4.795 1.413 1.00 0.00 H new ATOM 775 N ASN A 52 5.823 -3.509 -2.682 1.00 0.00 N ATOM 776 CA ASN A 52 6.740 -2.680 -3.462 1.00 0.00 C ATOM 777 C ASN A 52 6.661 -1.210 -3.042 1.00 0.00 C ATOM 778 O ASN A 52 5.583 -0.618 -3.018 1.00 0.00 O ATOM 779 CB ASN A 52 6.445 -2.826 -4.962 1.00 0.00 C ATOM 780 CG ASN A 52 5.319 -1.927 -5.441 1.00 0.00 C ATOM 781 OD1 ASN A 52 5.476 -1.179 -6.406 1.00 0.00 O ATOM 782 ND2 ASN A 52 4.177 -1.995 -4.769 1.00 0.00 N ATOM 0 H ASN A 52 5.004 -3.016 -2.325 1.00 0.00 H new ATOM 0 HA ASN A 52 7.754 -3.027 -3.265 1.00 0.00 H new ATOM 0 HB2 ASN A 52 7.349 -2.598 -5.527 1.00 0.00 H new ATOM 0 HB3 ASN A 52 6.189 -3.864 -5.176 1.00 0.00 H new ATOM 0 HD21 ASN A 52 3.386 -1.413 -5.047 1.00 0.00 H new ATOM 0 HD22 ASN A 52 4.090 -2.629 -3.975 1.00 0.00 H new ATOM 789 N CYS A 53 7.815 -0.634 -2.711 1.00 0.00 N ATOM 790 CA CYS A 53 7.889 0.758 -2.291 1.00 0.00 C ATOM 791 C CYS A 53 8.012 1.690 -3.494 1.00 0.00 C ATOM 792 O CYS A 53 8.470 1.286 -4.563 1.00 0.00 O ATOM 793 CB CYS A 53 9.087 0.967 -1.362 1.00 0.00 C ATOM 794 SG CYS A 53 9.502 -0.466 -0.314 1.00 0.00 S ATOM 0 H CYS A 53 8.714 -1.115 -2.727 1.00 0.00 H new ATOM 0 HA CYS A 53 6.968 0.995 -1.759 1.00 0.00 H new ATOM 0 HB2 CYS A 53 9.958 1.221 -1.967 1.00 0.00 H new ATOM 0 HB3 CYS A 53 8.885 1.823 -0.719 1.00 0.00 H new ATOM 799 N CYS A 54 7.610 2.942 -3.302 1.00 0.00 N ATOM 800 CA CYS A 54 7.680 3.946 -4.358 1.00 0.00 C ATOM 801 C CYS A 54 7.632 5.338 -3.780 1.00 0.00 C ATOM 802 O CYS A 54 7.124 5.563 -2.681 1.00 0.00 O ATOM 803 CB CYS A 54 6.559 3.759 -5.380 1.00 0.00 C ATOM 804 SG CYS A 54 4.965 3.242 -4.662 1.00 0.00 S ATOM 0 H CYS A 54 7.230 3.287 -2.420 1.00 0.00 H new ATOM 0 HA CYS A 54 8.632 3.814 -4.872 1.00 0.00 H new ATOM 0 HB2 CYS A 54 6.415 4.696 -5.918 1.00 0.00 H new ATOM 0 HB3 CYS A 54 6.872 3.015 -6.113 1.00 0.00 H new ATOM 809 N ARG A 55 8.203 6.261 -4.525 1.00 0.00 N ATOM 810 CA ARG A 55 8.284 7.637 -4.112 1.00 0.00 C ATOM 811 C ARG A 55 7.550 8.558 -5.086 1.00 0.00 C ATOM 812 O ARG A 55 8.016 9.657 -5.385 1.00 0.00 O ATOM 813 CB ARG A 55 9.755 8.025 -4.011 1.00 0.00 C ATOM 814 CG ARG A 55 10.724 6.882 -4.285 1.00 0.00 C ATOM 815 CD ARG A 55 12.167 7.334 -4.163 1.00 0.00 C ATOM 816 NE ARG A 55 12.468 8.412 -5.093 1.00 0.00 N ATOM 817 CZ ARG A 55 13.675 8.956 -5.238 1.00 0.00 C ATOM 818 NH1 ARG A 55 14.697 8.521 -4.511 1.00 0.00 N ATOM 819 NH2 ARG A 55 13.861 9.935 -6.112 1.00 0.00 N ATOM 0 H ARG A 55 8.623 6.073 -5.435 1.00 0.00 H new ATOM 0 HA ARG A 55 7.800 7.749 -3.142 1.00 0.00 H new ATOM 0 HB2 ARG A 55 9.955 8.832 -4.715 1.00 0.00 H new ATOM 0 HB3 ARG A 55 9.948 8.418 -3.013 1.00 0.00 H new ATOM 0 HG2 ARG A 55 10.536 6.069 -3.584 1.00 0.00 H new ATOM 0 HG3 ARG A 55 10.549 6.487 -5.286 1.00 0.00 H new ATOM 0 HD2 ARG A 55 12.360 7.667 -3.143 1.00 0.00 H new ATOM 0 HD3 ARG A 55 12.831 6.491 -4.354 1.00 0.00 H new ATOM 0 HE ARG A 55 11.708 8.773 -5.669 1.00 0.00 H new ATOM 0 HH11 ARG A 55 14.560 7.767 -3.838 1.00 0.00 H new ATOM 0 HH12 ARG A 55 15.620 8.941 -4.626 1.00 0.00 H new ATOM 0 HH21 ARG A 55 13.079 10.272 -6.674 1.00 0.00 H new ATOM 0 HH22 ARG A 55 14.786 10.351 -6.222 1.00 0.00 H new ATOM 833 N THR A 56 6.400 8.104 -5.575 1.00 0.00 N ATOM 834 CA THR A 56 5.607 8.892 -6.512 1.00 0.00 C ATOM 835 C THR A 56 4.178 9.063 -6.006 1.00 0.00 C ATOM 836 O THR A 56 3.655 8.205 -5.294 1.00 0.00 O ATOM 837 CB THR A 56 5.597 8.230 -7.890 1.00 0.00 C ATOM 838 OG1 THR A 56 6.771 7.463 -8.087 1.00 0.00 O ATOM 839 CG2 THR A 56 5.499 9.222 -9.029 1.00 0.00 C ATOM 0 H THR A 56 5.997 7.197 -5.339 1.00 0.00 H new ATOM 0 HA THR A 56 6.064 9.878 -6.595 1.00 0.00 H new ATOM 0 HB THR A 56 4.708 7.599 -7.901 1.00 0.00 H new ATOM 0 HG1 THR A 56 6.745 7.046 -8.974 1.00 0.00 H new ATOM 0 HG21 THR A 56 5.497 8.687 -9.979 1.00 0.00 H new ATOM 0 HG22 THR A 56 4.577 9.796 -8.934 1.00 0.00 H new ATOM 0 HG23 THR A 56 6.353 9.899 -8.996 1.00 0.00 H new ATOM 847 N ASP A 57 3.551 10.175 -6.377 1.00 0.00 N ATOM 848 CA ASP A 57 2.183 10.454 -5.960 1.00 0.00 C ATOM 849 C ASP A 57 1.225 9.407 -6.517 1.00 0.00 C ATOM 850 O ASP A 57 1.191 9.162 -7.724 1.00 0.00 O ATOM 851 CB ASP A 57 1.760 11.850 -6.423 1.00 0.00 C ATOM 852 CG ASP A 57 1.920 12.892 -5.333 1.00 0.00 C ATOM 853 OD1 ASP A 57 1.407 12.667 -4.217 1.00 0.00 O ATOM 854 OD2 ASP A 57 2.558 13.933 -5.596 1.00 0.00 O ATOM 0 H ASP A 57 3.969 10.896 -6.965 1.00 0.00 H new ATOM 0 HA ASP A 57 2.144 10.415 -4.871 1.00 0.00 H new ATOM 0 HB2 ASP A 57 2.356 12.139 -7.289 1.00 0.00 H new ATOM 0 HB3 ASP A 57 0.720 11.823 -6.747 1.00 0.00 H new ATOM 859 N ARG A 58 0.448 8.791 -5.632 1.00 0.00 N ATOM 860 CA ARG A 58 -0.510 7.768 -6.037 1.00 0.00 C ATOM 861 C ARG A 58 0.198 6.593 -6.705 1.00 0.00 C ATOM 862 O ARG A 58 -0.383 5.901 -7.541 1.00 0.00 O ATOM 863 CB ARG A 58 -1.547 8.362 -6.991 1.00 0.00 C ATOM 864 CG ARG A 58 -2.366 9.484 -6.374 1.00 0.00 C ATOM 865 CD ARG A 58 -3.387 10.035 -7.356 1.00 0.00 C ATOM 866 NE ARG A 58 -3.991 11.276 -6.881 1.00 0.00 N ATOM 867 CZ ARG A 58 -3.368 12.452 -6.883 1.00 0.00 C ATOM 868 NH1 ARG A 58 -2.123 12.552 -7.334 1.00 0.00 N ATOM 869 NH2 ARG A 58 -3.990 13.533 -6.432 1.00 0.00 N ATOM 0 H ARG A 58 0.463 8.982 -4.630 1.00 0.00 H new ATOM 0 HA ARG A 58 -1.015 7.403 -5.142 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -1.039 8.739 -7.878 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -2.220 7.571 -7.322 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -2.877 9.116 -5.485 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -1.702 10.285 -6.051 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -2.906 10.211 -8.318 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -4.168 9.292 -7.522 1.00 0.00 H new ATOM 0 HE ARG A 58 -4.947 11.240 -6.527 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -1.639 11.724 -7.682 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -1.651 13.456 -7.333 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -4.946 13.463 -6.083 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -3.512 14.434 -6.434 1.00 0.00 H new ATOM 883 N CYS A 59 1.454 6.374 -6.331 1.00 0.00 N ATOM 884 CA CYS A 59 2.243 5.287 -6.891 1.00 0.00 C ATOM 885 C CYS A 59 1.643 3.926 -6.537 1.00 0.00 C ATOM 886 O CYS A 59 1.931 2.923 -7.191 1.00 0.00 O ATOM 887 CB CYS A 59 3.682 5.378 -6.383 1.00 0.00 C ATOM 888 SG CYS A 59 3.885 4.959 -4.621 1.00 0.00 S ATOM 0 H CYS A 59 1.948 6.938 -5.639 1.00 0.00 H new ATOM 0 HA CYS A 59 2.235 5.383 -7.977 1.00 0.00 H new ATOM 0 HB2 CYS A 59 4.307 4.711 -6.977 1.00 0.00 H new ATOM 0 HB3 CYS A 59 4.050 6.391 -6.548 1.00 0.00 H new ATOM 893 N ASN A 60 0.810 3.897 -5.501 1.00 0.00 N ATOM 894 CA ASN A 60 0.174 2.659 -5.064 1.00 0.00 C ATOM 895 C ASN A 60 -1.262 2.566 -5.575 1.00 0.00 C ATOM 896 O ASN A 60 -2.058 1.771 -5.073 1.00 0.00 O ATOM 897 CB ASN A 60 0.185 2.570 -3.537 1.00 0.00 C ATOM 898 CG ASN A 60 -0.276 3.857 -2.880 1.00 0.00 C ATOM 899 OD1 ASN A 60 -0.927 4.689 -3.509 1.00 0.00 O ATOM 900 ND2 ASN A 60 0.061 4.025 -1.607 1.00 0.00 N ATOM 0 H ASN A 60 0.560 4.717 -4.948 1.00 0.00 H new ATOM 0 HA ASN A 60 0.741 1.826 -5.480 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -0.460 1.751 -3.219 1.00 0.00 H new ATOM 0 HB3 ASN A 60 1.193 2.332 -3.197 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -0.221 4.871 -1.112 1.00 0.00 H new ATOM 0 HD22 ASN A 60 0.602 3.308 -1.124 1.00 0.00 H new ATOM 907 N ASN A 61 -1.591 3.383 -6.571 1.00 0.00 N ATOM 908 CA ASN A 61 -2.930 3.390 -7.140 1.00 0.00 C ATOM 909 C ASN A 61 -3.287 2.024 -7.721 1.00 0.00 C ATOM 910 O ASN A 61 -2.426 1.121 -7.678 1.00 0.00 O ATOM 911 CB ASN A 61 -3.030 4.472 -8.218 1.00 0.00 C ATOM 912 CG ASN A 61 -2.305 4.097 -9.498 1.00 0.00 C ATOM 913 OD1 ASN A 61 -2.909 3.584 -10.439 1.00 0.00 O ATOM 914 ND2 ASN A 61 -1.002 4.351 -9.537 1.00 0.00 N ATOM 915 OXT ASN A 61 -4.425 1.870 -8.212 1.00 0.00 O ATOM 0 H ASN A 61 -0.947 4.048 -6.999 1.00 0.00 H new ATOM 0 HA ASN A 61 -3.642 3.611 -6.345 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -4.080 4.659 -8.442 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -2.616 5.403 -7.831 1.00 0.00 H new ATOM 0 HD21 ASN A 61 -0.462 4.119 -10.371 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -0.541 4.778 -8.733 1.00 0.00 H new