USER MOD reduce.3.24.130724 H: found=0, std=0, add=403, rem=0, adj=24 USER MOD reduce.3.24.130724 removed 392 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 39 CYS SG : rot -73:sc= 1.09 USER MOD Set 1.2: A 51 CYS SG : rot 85:sc= 0.892 USER MOD Set 2.1: A 13 CYS SG : rot 170:sc= 0.645 USER MOD Set 2.2: A 42 CYS SG : rot -68:sc= 1.05 USER MOD Set 3.1: A 40 ASN :FLIP amide:sc= -0.473 F(o=-1.3,f=-0.16) USER MOD Set 3.2: A 48 THR OG1 : rot 102:sc= 0.31 USER MOD Set 4.1: A 25 CYS SG : rot 63:sc= 1.33 USER MOD Set 4.2: A 38 CYS SG : rot -83:sc= 0.768 USER MOD Set 5.1: A 27 ASN : amide:sc= -0.0457 K(o=2.7,f=-2.8!) USER MOD Set 5.2: A 34 CYS SG : rot 10:sc= 1.38 USER MOD Set 5.3: A 60 CYS SG : rot 93:sc= 1.39 USER MOD Set 6.1: A 15 TYR OH : rot 163:sc= 0.797 USER MOD Set 6.2: A 24 TYR OH : rot 180:sc= 0 USER MOD Set 7.1: A 1 THR OG1 : rot -178:sc= 1.31 USER MOD Set 7.2: A 6 HIS : no HE2:sc= 0.00365 K(o=1.3,f=-2.1) USER MOD Single : A 1 THR N :NH3+ -128:sc= 0.113 (180deg=-0.0984) USER MOD Single : A 10 ASN : amide:sc= -0.778! X(o=-0.78!,f=-0.93) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0.0168 USER MOD Single : A 12 ASN : amide:sc=-0.00813 X(o=-0.0081,f=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0.0588 USER MOD Single : A 17 ASN : amide:sc= -0.269 X(o=-0.27,f=-0.009) USER MOD Single : A 18 SER OG : rot 180:sc= 0.00771 USER MOD Single : A 19 GLN : amide:sc= 0.495 K(o=0.5,f=-0.48) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= 0.903 K(o=0.9,f=-4.4!) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 GLN : amide:sc= 0 K(o=0,f=-0.66) USER MOD Single : A 58 ASN : amide:sc= 0.272 X(o=0.27,f=-0.087) USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 62 ASN : amide:sc= -0.386 X(o=-0.39,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -6.566 -1.892 10.310 1.00 0.00 N ATOM 2 CA THR A 1 -7.170 -0.570 10.142 1.00 0.00 C ATOM 3 C THR A 1 -7.496 -0.334 8.668 1.00 0.00 C ATOM 4 O THR A 1 -7.028 -1.078 7.805 1.00 0.00 O ATOM 5 CB THR A 1 -6.255 0.510 10.750 1.00 0.00 C ATOM 6 OG1 THR A 1 -7.068 1.540 11.272 1.00 0.00 O ATOM 7 CG2 THR A 1 -5.251 1.074 9.737 1.00 0.00 C ATOM 0 H1 THR A 1 -7.077 -2.415 11.050 1.00 0.00 H new ATOM 0 H2 THR A 1 -6.622 -2.416 9.413 1.00 0.00 H new ATOM 0 H3 THR A 1 -5.569 -1.786 10.587 1.00 0.00 H new ATOM 0 HA THR A 1 -8.114 -0.513 10.684 1.00 0.00 H new ATOM 0 HB THR A 1 -5.661 0.053 11.541 1.00 0.00 H new ATOM 0 HG1 THR A 1 -6.501 2.251 11.637 1.00 0.00 H new ATOM 0 HG21 THR A 1 -4.633 1.831 10.220 1.00 0.00 H new ATOM 0 HG22 THR A 1 -4.616 0.269 9.367 1.00 0.00 H new ATOM 0 HG23 THR A 1 -5.789 1.524 8.903 1.00 0.00 H new ATOM 15 N ASP A 2 -8.267 0.711 8.384 1.00 0.00 N ATOM 16 CA ASP A 2 -8.588 1.116 7.022 1.00 0.00 C ATOM 17 C ASP A 2 -7.608 2.216 6.590 1.00 0.00 C ATOM 18 O ASP A 2 -7.222 3.038 7.421 1.00 0.00 O ATOM 19 CB ASP A 2 -10.018 1.664 6.965 1.00 0.00 C ATOM 20 CG ASP A 2 -11.099 0.581 7.026 1.00 0.00 C ATOM 21 OD1 ASP A 2 -10.987 -0.379 7.821 1.00 0.00 O ATOM 22 OD2 ASP A 2 -12.070 0.674 6.240 1.00 0.00 O ATOM 0 H ASP A 2 -8.689 1.304 9.099 1.00 0.00 H new ATOM 0 HA ASP A 2 -8.508 0.256 6.357 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -10.165 2.357 7.793 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -10.141 2.236 6.045 1.00 0.00 H new ATOM 27 N PRO A 3 -7.267 2.312 5.294 1.00 0.00 N ATOM 28 CA PRO A 3 -6.383 3.340 4.741 1.00 0.00 C ATOM 29 C PRO A 3 -7.040 4.723 4.702 1.00 0.00 C ATOM 30 O PRO A 3 -6.418 5.700 4.305 1.00 0.00 O ATOM 31 CB PRO A 3 -6.082 2.860 3.322 1.00 0.00 C ATOM 32 CG PRO A 3 -7.370 2.146 2.919 1.00 0.00 C ATOM 33 CD PRO A 3 -7.833 1.508 4.228 1.00 0.00 C ATOM 0 HA PRO A 3 -5.491 3.461 5.356 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -5.856 3.691 2.654 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -5.224 2.189 3.297 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -8.111 2.842 2.525 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -7.192 1.398 2.146 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -8.921 1.491 4.289 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -7.494 0.474 4.298 1.00 0.00 H new ATOM 41 N GLU A 4 -8.309 4.805 5.090 1.00 0.00 N ATOM 42 CA GLU A 4 -9.063 6.035 5.198 1.00 0.00 C ATOM 43 C GLU A 4 -8.399 7.007 6.171 1.00 0.00 C ATOM 44 O GLU A 4 -8.405 8.211 5.938 1.00 0.00 O ATOM 45 CB GLU A 4 -10.468 5.663 5.694 1.00 0.00 C ATOM 46 CG GLU A 4 -11.343 6.903 5.940 1.00 0.00 C ATOM 47 CD GLU A 4 -12.831 6.593 6.124 1.00 0.00 C ATOM 48 OE1 GLU A 4 -13.209 5.605 6.810 1.00 0.00 O ATOM 49 OE2 GLU A 4 -13.619 7.334 5.499 1.00 0.00 O ATOM 0 H GLU A 4 -8.855 3.982 5.346 1.00 0.00 H new ATOM 0 HA GLU A 4 -9.108 6.534 4.230 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -10.952 5.018 4.960 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -10.386 5.089 6.617 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -10.979 7.421 6.827 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -11.227 7.588 5.100 1.00 0.00 H new ATOM 56 N GLU A 5 -7.903 6.508 7.303 1.00 0.00 N ATOM 57 CA GLU A 5 -7.579 7.327 8.469 1.00 0.00 C ATOM 58 C GLU A 5 -6.102 7.244 8.836 1.00 0.00 C ATOM 59 O GLU A 5 -5.694 7.684 9.910 1.00 0.00 O ATOM 60 CB GLU A 5 -8.456 6.896 9.648 1.00 0.00 C ATOM 61 CG GLU A 5 -9.944 6.952 9.302 1.00 0.00 C ATOM 62 CD GLU A 5 -10.811 6.924 10.544 1.00 0.00 C ATOM 63 OE1 GLU A 5 -11.092 5.810 11.046 1.00 0.00 O ATOM 64 OE2 GLU A 5 -11.231 8.011 11.002 1.00 0.00 O ATOM 0 H GLU A 5 -7.713 5.515 7.437 1.00 0.00 H new ATOM 0 HA GLU A 5 -7.782 8.369 8.222 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -8.191 5.882 9.946 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -8.258 7.542 10.503 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -10.151 7.859 8.734 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -10.200 6.109 8.661 1.00 0.00 H new ATOM 71 N HIS A 6 -5.308 6.625 7.973 1.00 0.00 N ATOM 72 CA HIS A 6 -3.900 6.368 8.160 1.00 0.00 C ATOM 73 C HIS A 6 -3.304 6.674 6.803 1.00 0.00 C ATOM 74 O HIS A 6 -3.540 5.918 5.867 1.00 0.00 O ATOM 75 CB HIS A 6 -3.684 4.901 8.562 1.00 0.00 C ATOM 76 CG HIS A 6 -4.311 4.538 9.883 1.00 0.00 C ATOM 77 ND1 HIS A 6 -3.661 4.452 11.090 1.00 0.00 N ATOM 78 CD2 HIS A 6 -5.639 4.285 10.107 1.00 0.00 C ATOM 79 CE1 HIS A 6 -4.580 4.182 12.030 1.00 0.00 C ATOM 80 NE2 HIS A 6 -5.800 4.046 11.476 1.00 0.00 N ATOM 0 H HIS A 6 -5.653 6.273 7.080 1.00 0.00 H new ATOM 0 HA HIS A 6 -3.444 6.963 8.951 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -4.095 4.256 7.785 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -2.614 4.700 8.610 1.00 0.00 H new ATOM 0 HD1 HIS A 6 -2.660 4.572 11.244 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -6.420 4.272 9.361 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -4.370 4.087 13.085 1.00 0.00 H new ATOM 88 N PHE A 7 -2.622 7.806 6.660 1.00 0.00 N ATOM 89 CA PHE A 7 -2.033 8.229 5.400 1.00 0.00 C ATOM 90 C PHE A 7 -0.840 9.086 5.802 1.00 0.00 C ATOM 91 O PHE A 7 -1.034 10.193 6.308 1.00 0.00 O ATOM 92 CB PHE A 7 -3.087 8.996 4.570 1.00 0.00 C ATOM 93 CG PHE A 7 -2.818 9.155 3.080 1.00 0.00 C ATOM 94 CD1 PHE A 7 -1.549 8.919 2.513 1.00 0.00 C ATOM 95 CD2 PHE A 7 -3.884 9.528 2.239 1.00 0.00 C ATOM 96 CE1 PHE A 7 -1.367 8.990 1.125 1.00 0.00 C ATOM 97 CE2 PHE A 7 -3.691 9.651 0.853 1.00 0.00 C ATOM 98 CZ PHE A 7 -2.442 9.336 0.297 1.00 0.00 C ATOM 0 H PHE A 7 -2.463 8.461 7.426 1.00 0.00 H new ATOM 0 HA PHE A 7 -1.707 7.406 4.764 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -4.044 8.489 4.688 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -3.198 9.991 5.001 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -0.712 8.682 3.152 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -4.858 9.721 2.663 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -0.399 8.778 0.695 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -4.499 9.986 0.219 1.00 0.00 H new ATOM 0 HZ PHE A 7 -2.309 9.360 -0.775 1.00 0.00 H new ATOM 108 N ASP A 8 0.386 8.579 5.685 1.00 0.00 N ATOM 109 CA ASP A 8 1.584 9.290 6.143 1.00 0.00 C ATOM 110 C ASP A 8 2.685 9.082 5.099 1.00 0.00 C ATOM 111 O ASP A 8 3.567 8.247 5.291 1.00 0.00 O ATOM 112 CB ASP A 8 1.971 8.846 7.570 1.00 0.00 C ATOM 113 CG ASP A 8 2.778 9.906 8.331 1.00 0.00 C ATOM 114 OD1 ASP A 8 3.332 10.844 7.719 1.00 0.00 O ATOM 115 OD2 ASP A 8 2.738 9.879 9.591 1.00 0.00 O ATOM 0 H ASP A 8 0.579 7.667 5.272 1.00 0.00 H new ATOM 0 HA ASP A 8 1.404 10.362 6.225 1.00 0.00 H new ATOM 0 HB2 ASP A 8 1.065 8.616 8.131 1.00 0.00 H new ATOM 0 HB3 ASP A 8 2.553 7.926 7.513 1.00 0.00 H new ATOM 120 N PRO A 9 2.578 9.737 3.928 1.00 0.00 N ATOM 121 CA PRO A 9 3.449 9.444 2.805 1.00 0.00 C ATOM 122 C PRO A 9 4.836 10.042 3.014 1.00 0.00 C ATOM 123 O PRO A 9 4.978 11.255 3.215 1.00 0.00 O ATOM 124 CB PRO A 9 2.770 10.033 1.570 1.00 0.00 C ATOM 125 CG PRO A 9 1.839 11.115 2.117 1.00 0.00 C ATOM 126 CD PRO A 9 1.565 10.717 3.564 1.00 0.00 C ATOM 0 HA PRO A 9 3.597 8.370 2.693 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.501 10.452 0.879 1.00 0.00 H new ATOM 0 HB3 PRO A 9 2.214 9.272 1.023 1.00 0.00 H new ATOM 0 HG2 PRO A 9 2.304 12.099 2.061 1.00 0.00 H new ATOM 0 HG3 PRO A 9 0.915 11.166 1.541 1.00 0.00 H new ATOM 0 HD2 PRO A 9 1.614 11.586 4.220 1.00 0.00 H new ATOM 0 HD3 PRO A 9 0.565 10.296 3.667 1.00 0.00 H new ATOM 134 N ASN A 10 5.869 9.216 2.839 1.00 0.00 N ATOM 135 CA ASN A 10 7.261 9.662 2.832 1.00 0.00 C ATOM 136 C ASN A 10 7.484 10.636 1.682 1.00 0.00 C ATOM 137 O ASN A 10 6.647 10.793 0.783 1.00 0.00 O ATOM 138 CB ASN A 10 8.254 8.501 2.626 1.00 0.00 C ATOM 139 CG ASN A 10 8.158 7.384 3.645 1.00 0.00 C ATOM 140 OD1 ASN A 10 7.791 7.583 4.798 1.00 0.00 O ATOM 141 ND2 ASN A 10 8.488 6.176 3.230 1.00 0.00 N ATOM 0 H ASN A 10 5.761 8.212 2.697 1.00 0.00 H new ATOM 0 HA ASN A 10 7.439 10.123 3.804 1.00 0.00 H new ATOM 0 HB2 ASN A 10 8.096 8.080 1.633 1.00 0.00 H new ATOM 0 HB3 ASN A 10 9.267 8.903 2.645 1.00 0.00 H new ATOM 0 HD21 ASN A 10 8.440 5.385 3.873 1.00 0.00 H new ATOM 0 HD22 ASN A 10 8.791 6.033 2.267 1.00 0.00 H new ATOM 148 N THR A 11 8.692 11.177 1.611 1.00 0.00 N ATOM 149 CA THR A 11 9.255 11.916 0.487 1.00 0.00 C ATOM 150 C THR A 11 9.535 11.005 -0.724 1.00 0.00 C ATOM 151 O THR A 11 10.544 11.162 -1.422 1.00 0.00 O ATOM 152 CB THR A 11 10.503 12.648 1.003 1.00 0.00 C ATOM 153 OG1 THR A 11 11.393 11.714 1.595 1.00 0.00 O ATOM 154 CG2 THR A 11 10.137 13.721 2.038 1.00 0.00 C ATOM 0 H THR A 11 9.349 11.107 2.388 1.00 0.00 H new ATOM 0 HA THR A 11 8.540 12.647 0.110 1.00 0.00 H new ATOM 0 HB THR A 11 10.980 13.138 0.154 1.00 0.00 H new ATOM 0 HG1 THR A 11 12.189 12.183 1.922 1.00 0.00 H new ATOM 0 HG21 THR A 11 11.044 14.219 2.382 1.00 0.00 H new ATOM 0 HG22 THR A 11 9.471 14.454 1.582 1.00 0.00 H new ATOM 0 HG23 THR A 11 9.636 13.253 2.886 1.00 0.00 H new ATOM 162 N ASN A 12 8.684 10.002 -0.956 1.00 0.00 N ATOM 163 CA ASN A 12 8.795 9.081 -2.067 1.00 0.00 C ATOM 164 C ASN A 12 7.443 8.717 -2.673 1.00 0.00 C ATOM 165 O ASN A 12 7.424 8.336 -3.842 1.00 0.00 O ATOM 166 CB ASN A 12 9.543 7.818 -1.623 1.00 0.00 C ATOM 167 CG ASN A 12 10.321 7.229 -2.786 1.00 0.00 C ATOM 168 OD1 ASN A 12 11.503 7.503 -2.956 1.00 0.00 O ATOM 169 ND2 ASN A 12 9.673 6.476 -3.651 1.00 0.00 N ATOM 0 H ASN A 12 7.882 9.812 -0.355 1.00 0.00 H new ATOM 0 HA ASN A 12 9.359 9.587 -2.851 1.00 0.00 H new ATOM 0 HB2 ASN A 12 10.224 8.059 -0.806 1.00 0.00 H new ATOM 0 HB3 ASN A 12 8.834 7.083 -1.241 1.00 0.00 H new ATOM 0 HD21 ASN A 12 10.155 6.114 -4.474 1.00 0.00 H new ATOM 0 HD22 ASN A 12 8.689 6.255 -3.498 1.00 0.00 H new ATOM 176 N CYS A 13 6.332 8.795 -1.925 1.00 0.00 N ATOM 177 CA CYS A 13 5.010 8.531 -2.486 1.00 0.00 C ATOM 178 C CYS A 13 4.622 9.704 -3.386 1.00 0.00 C ATOM 179 O CYS A 13 5.025 10.840 -3.125 1.00 0.00 O ATOM 180 CB CYS A 13 4.013 8.352 -1.334 1.00 0.00 C ATOM 181 SG CYS A 13 2.248 8.479 -1.726 1.00 0.00 S ATOM 0 H CYS A 13 6.328 9.038 -0.934 1.00 0.00 H new ATOM 0 HA CYS A 13 5.008 7.620 -3.085 1.00 0.00 H new ATOM 0 HB2 CYS A 13 4.188 7.374 -0.887 1.00 0.00 H new ATOM 0 HB3 CYS A 13 4.243 9.097 -0.572 1.00 0.00 H new ATOM 0 HG CYS A 13 1.547 8.095 -0.701 1.00 0.00 H new ATOM 186 N ASP A 14 3.770 9.465 -4.383 1.00 0.00 N ATOM 187 CA ASP A 14 3.219 10.513 -5.248 1.00 0.00 C ATOM 188 C ASP A 14 1.698 10.448 -5.322 1.00 0.00 C ATOM 189 O ASP A 14 1.062 11.453 -5.640 1.00 0.00 O ATOM 190 CB ASP A 14 3.820 10.424 -6.657 1.00 0.00 C ATOM 191 CG ASP A 14 5.232 10.990 -6.695 1.00 0.00 C ATOM 192 OD1 ASP A 14 5.398 12.218 -6.525 1.00 0.00 O ATOM 193 OD2 ASP A 14 6.200 10.211 -6.862 1.00 0.00 O ATOM 0 H ASP A 14 3.438 8.529 -4.617 1.00 0.00 H new ATOM 0 HA ASP A 14 3.490 11.471 -4.805 1.00 0.00 H new ATOM 0 HB2 ASP A 14 3.834 9.384 -6.983 1.00 0.00 H new ATOM 0 HB3 ASP A 14 3.189 10.969 -7.359 1.00 0.00 H new ATOM 198 N TYR A 15 1.089 9.299 -5.014 1.00 0.00 N ATOM 199 CA TYR A 15 -0.356 9.166 -5.062 1.00 0.00 C ATOM 200 C TYR A 15 -0.947 9.672 -3.753 1.00 0.00 C ATOM 201 O TYR A 15 -0.833 9.031 -2.713 1.00 0.00 O ATOM 202 CB TYR A 15 -0.739 7.702 -5.291 1.00 0.00 C ATOM 203 CG TYR A 15 -0.543 7.148 -6.693 1.00 0.00 C ATOM 204 CD1 TYR A 15 0.023 7.899 -7.748 1.00 0.00 C ATOM 205 CD2 TYR A 15 -1.010 5.850 -6.950 1.00 0.00 C ATOM 206 CE1 TYR A 15 0.053 7.376 -9.052 1.00 0.00 C ATOM 207 CE2 TYR A 15 -0.988 5.331 -8.253 1.00 0.00 C ATOM 208 CZ TYR A 15 -0.479 6.099 -9.317 1.00 0.00 C ATOM 209 OH TYR A 15 -0.503 5.623 -10.588 1.00 0.00 O ATOM 0 H TYR A 15 1.581 8.452 -4.730 1.00 0.00 H new ATOM 0 HA TYR A 15 -0.752 9.758 -5.887 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -0.160 7.089 -4.601 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -1.788 7.580 -5.022 1.00 0.00 H new ATOM 0 HD1 TYR A 15 0.434 8.878 -7.551 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -1.389 5.246 -6.139 1.00 0.00 H new ATOM 0 HE1 TYR A 15 0.486 7.955 -9.854 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -1.364 4.336 -8.441 1.00 0.00 H new ATOM 0 HH TYR A 15 -0.645 4.653 -10.572 1.00 0.00 H new ATOM 219 N THR A 16 -1.694 10.765 -3.827 1.00 0.00 N ATOM 220 CA THR A 16 -2.347 11.421 -2.698 1.00 0.00 C ATOM 221 C THR A 16 -3.774 10.895 -2.490 1.00 0.00 C ATOM 222 O THR A 16 -4.635 11.577 -1.931 1.00 0.00 O ATOM 223 CB THR A 16 -2.304 12.936 -2.921 1.00 0.00 C ATOM 224 OG1 THR A 16 -2.619 13.255 -4.271 1.00 0.00 O ATOM 225 CG2 THR A 16 -0.904 13.467 -2.618 1.00 0.00 C ATOM 0 H THR A 16 -1.870 11.240 -4.712 1.00 0.00 H new ATOM 0 HA THR A 16 -1.813 11.189 -1.777 1.00 0.00 H new ATOM 0 HB THR A 16 -3.036 13.394 -2.256 1.00 0.00 H new ATOM 0 HG1 THR A 16 -2.588 14.227 -4.393 1.00 0.00 H new ATOM 0 HG21 THR A 16 -0.881 14.545 -2.779 1.00 0.00 H new ATOM 0 HG22 THR A 16 -0.649 13.249 -1.581 1.00 0.00 H new ATOM 0 HG23 THR A 16 -0.182 12.986 -3.278 1.00 0.00 H new ATOM 233 N ASN A 17 -4.054 9.671 -2.944 1.00 0.00 N ATOM 234 CA ASN A 17 -5.365 9.047 -2.830 1.00 0.00 C ATOM 235 C ASN A 17 -5.152 7.778 -2.055 1.00 0.00 C ATOM 236 O ASN A 17 -4.292 6.985 -2.433 1.00 0.00 O ATOM 237 CB ASN A 17 -6.046 8.686 -4.158 1.00 0.00 C ATOM 238 CG ASN A 17 -5.760 9.639 -5.296 1.00 0.00 C ATOM 239 OD1 ASN A 17 -6.590 10.448 -5.704 1.00 0.00 O ATOM 240 ND2 ASN A 17 -4.552 9.543 -5.809 1.00 0.00 N ATOM 0 H ASN A 17 -3.363 9.081 -3.407 1.00 0.00 H new ATOM 0 HA ASN A 17 -6.029 9.770 -2.356 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -5.730 7.685 -4.452 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -7.124 8.646 -3.999 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -4.274 10.155 -6.576 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.894 8.857 -5.439 1.00 0.00 H new ATOM 247 N SER A 18 -5.979 7.578 -1.041 1.00 0.00 N ATOM 248 CA SER A 18 -6.011 6.377 -0.229 1.00 0.00 C ATOM 249 C SER A 18 -6.121 5.162 -1.153 1.00 0.00 C ATOM 250 O SER A 18 -5.283 4.268 -1.078 1.00 0.00 O ATOM 251 CB SER A 18 -7.160 6.490 0.792 1.00 0.00 C ATOM 252 OG SER A 18 -8.347 6.956 0.159 1.00 0.00 O ATOM 0 H SER A 18 -6.669 8.272 -0.753 1.00 0.00 H new ATOM 0 HA SER A 18 -5.095 6.253 0.348 1.00 0.00 H new ATOM 0 HB2 SER A 18 -7.343 5.518 1.251 1.00 0.00 H new ATOM 0 HB3 SER A 18 -6.876 7.172 1.593 1.00 0.00 H new ATOM 0 HG SER A 18 -9.067 7.020 0.821 1.00 0.00 H new ATOM 258 N GLN A 19 -7.110 5.154 -2.058 1.00 0.00 N ATOM 259 CA GLN A 19 -7.431 3.972 -2.838 1.00 0.00 C ATOM 260 C GLN A 19 -6.393 3.660 -3.911 1.00 0.00 C ATOM 261 O GLN A 19 -5.965 2.518 -3.976 1.00 0.00 O ATOM 262 CB GLN A 19 -8.840 4.073 -3.441 1.00 0.00 C ATOM 263 CG GLN A 19 -9.431 2.681 -3.714 1.00 0.00 C ATOM 264 CD GLN A 19 -9.496 1.820 -2.447 1.00 0.00 C ATOM 265 OE1 GLN A 19 -10.056 2.214 -1.421 1.00 0.00 O ATOM 266 NE2 GLN A 19 -8.864 0.660 -2.449 1.00 0.00 N ATOM 0 H GLN A 19 -7.698 5.962 -2.261 1.00 0.00 H new ATOM 0 HA GLN A 19 -7.411 3.133 -2.143 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -9.491 4.620 -2.759 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -8.801 4.642 -4.370 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -10.433 2.789 -4.130 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -8.827 2.173 -4.466 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -8.401 0.333 -3.297 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -8.839 0.091 -1.603 1.00 0.00 H new ATOM 275 N ASP A 20 -5.968 4.619 -4.743 1.00 0.00 N ATOM 276 CA ASP A 20 -4.949 4.335 -5.766 1.00 0.00 C ATOM 277 C ASP A 20 -3.636 3.947 -5.094 1.00 0.00 C ATOM 278 O ASP A 20 -2.978 3.021 -5.560 1.00 0.00 O ATOM 279 CB ASP A 20 -4.699 5.530 -6.703 1.00 0.00 C ATOM 280 CG ASP A 20 -5.394 5.454 -8.062 1.00 0.00 C ATOM 281 OD1 ASP A 20 -5.864 4.381 -8.496 1.00 0.00 O ATOM 282 OD2 ASP A 20 -5.432 6.508 -8.745 1.00 0.00 O ATOM 0 H ASP A 20 -6.305 5.582 -4.731 1.00 0.00 H new ATOM 0 HA ASP A 20 -5.329 3.513 -6.372 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -5.024 6.440 -6.198 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -3.625 5.623 -6.868 1.00 0.00 H new ATOM 287 N ALA A 21 -3.234 4.636 -4.015 1.00 0.00 N ATOM 288 CA ALA A 21 -2.028 4.270 -3.283 1.00 0.00 C ATOM 289 C ALA A 21 -2.149 2.828 -2.803 1.00 0.00 C ATOM 290 O ALA A 21 -1.304 2.011 -3.165 1.00 0.00 O ATOM 291 CB ALA A 21 -1.759 5.239 -2.128 1.00 0.00 C ATOM 0 H ALA A 21 -3.728 5.444 -3.637 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.168 4.343 -3.949 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.853 4.937 -1.603 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.632 6.248 -2.521 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.601 5.223 -1.436 1.00 0.00 H new ATOM 297 N TRP A 22 -3.209 2.523 -2.044 1.00 0.00 N ATOM 298 CA TRP A 22 -3.543 1.195 -1.553 1.00 0.00 C ATOM 299 C TRP A 22 -3.474 0.195 -2.696 1.00 0.00 C ATOM 300 O TRP A 22 -2.622 -0.677 -2.675 1.00 0.00 O ATOM 301 CB TRP A 22 -4.930 1.211 -0.897 1.00 0.00 C ATOM 302 CG TRP A 22 -5.454 -0.095 -0.390 1.00 0.00 C ATOM 303 CD1 TRP A 22 -6.164 -0.999 -1.098 1.00 0.00 C ATOM 304 CD2 TRP A 22 -5.371 -0.627 0.957 1.00 0.00 C ATOM 305 NE1 TRP A 22 -6.563 -2.031 -0.271 1.00 0.00 N ATOM 306 CE2 TRP A 22 -6.110 -1.845 1.020 1.00 0.00 C ATOM 307 CE3 TRP A 22 -4.754 -0.178 2.138 1.00 0.00 C ATOM 308 CZ2 TRP A 22 -6.246 -2.569 2.216 1.00 0.00 C ATOM 309 CZ3 TRP A 22 -4.912 -0.872 3.347 1.00 0.00 C ATOM 310 CH2 TRP A 22 -5.646 -2.065 3.384 1.00 0.00 C ATOM 0 H TRP A 22 -3.881 3.230 -1.747 1.00 0.00 H new ATOM 0 HA TRP A 22 -2.822 0.891 -0.794 1.00 0.00 H new ATOM 0 HB2 TRP A 22 -4.903 1.912 -0.063 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -5.643 1.605 -1.621 1.00 0.00 H new ATOM 0 HD1 TRP A 22 -6.387 -0.926 -2.152 1.00 0.00 H new ATOM 0 HE1 TRP A 22 -7.121 -2.829 -0.575 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -4.148 0.716 2.114 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 -6.801 -3.495 2.238 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 -4.467 -0.486 4.252 1.00 0.00 H new ATOM 0 HH2 TRP A 22 -5.752 -2.601 4.316 1.00 0.00 H new ATOM 321 N ASP A 23 -4.318 0.331 -3.711 1.00 0.00 N ATOM 322 CA ASP A 23 -4.477 -0.622 -4.803 1.00 0.00 C ATOM 323 C ASP A 23 -3.130 -0.933 -5.451 1.00 0.00 C ATOM 324 O ASP A 23 -2.808 -2.091 -5.741 1.00 0.00 O ATOM 325 CB ASP A 23 -5.451 -0.068 -5.857 1.00 0.00 C ATOM 326 CG ASP A 23 -6.936 -0.136 -5.453 1.00 0.00 C ATOM 327 OD1 ASP A 23 -7.269 -0.668 -4.368 1.00 0.00 O ATOM 328 OD2 ASP A 23 -7.794 0.339 -6.236 1.00 0.00 O ATOM 0 H ASP A 23 -4.934 1.139 -3.800 1.00 0.00 H new ATOM 0 HA ASP A 23 -4.885 -1.545 -4.392 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -5.191 0.970 -6.063 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -5.315 -0.622 -6.786 1.00 0.00 H new ATOM 333 N TYR A 24 -2.299 0.087 -5.660 1.00 0.00 N ATOM 334 CA TYR A 24 -0.981 -0.124 -6.213 1.00 0.00 C ATOM 335 C TYR A 24 -0.119 -0.908 -5.211 1.00 0.00 C ATOM 336 O TYR A 24 0.470 -1.928 -5.576 1.00 0.00 O ATOM 337 CB TYR A 24 -0.339 1.213 -6.593 1.00 0.00 C ATOM 338 CG TYR A 24 -0.728 1.688 -7.981 1.00 0.00 C ATOM 339 CD1 TYR A 24 -2.081 1.874 -8.326 1.00 0.00 C ATOM 340 CD2 TYR A 24 0.272 1.933 -8.937 1.00 0.00 C ATOM 341 CE1 TYR A 24 -2.441 2.290 -9.617 1.00 0.00 C ATOM 342 CE2 TYR A 24 -0.078 2.286 -10.250 1.00 0.00 C ATOM 343 CZ TYR A 24 -1.436 2.450 -10.605 1.00 0.00 C ATOM 344 OH TYR A 24 -1.749 2.735 -11.901 1.00 0.00 O ATOM 0 H TYR A 24 -2.522 1.060 -5.453 1.00 0.00 H new ATOM 0 HA TYR A 24 -1.060 -0.715 -7.126 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -0.628 1.969 -5.863 1.00 0.00 H new ATOM 0 HB3 TYR A 24 0.745 1.117 -6.539 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -2.850 1.694 -7.589 1.00 0.00 H new ATOM 0 HD2 TYR A 24 1.313 1.850 -8.661 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -3.476 2.487 -9.856 1.00 0.00 H new ATOM 0 HE2 TYR A 24 0.693 2.433 -10.991 1.00 0.00 H new ATOM 0 HH TYR A 24 -0.926 2.808 -12.428 1.00 0.00 H new ATOM 354 N CYS A 25 -0.065 -0.484 -3.944 1.00 0.00 N ATOM 355 CA CYS A 25 0.651 -1.187 -2.875 1.00 0.00 C ATOM 356 C CYS A 25 0.255 -2.663 -2.821 1.00 0.00 C ATOM 357 O CYS A 25 1.114 -3.546 -2.792 1.00 0.00 O ATOM 358 CB CYS A 25 0.382 -0.580 -1.487 1.00 0.00 C ATOM 359 SG CYS A 25 0.791 1.154 -1.178 1.00 0.00 S ATOM 0 H CYS A 25 -0.524 0.370 -3.628 1.00 0.00 H new ATOM 0 HA CYS A 25 1.709 -1.082 -3.114 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.680 -0.708 -1.275 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.927 -1.179 -0.758 1.00 0.00 H new ATOM 0 HG CYS A 25 0.067 1.914 -1.945 1.00 0.00 H new ATOM 364 N THR A 26 -1.047 -2.928 -2.808 1.00 0.00 N ATOM 365 CA THR A 26 -1.639 -4.233 -2.614 1.00 0.00 C ATOM 366 C THR A 26 -1.601 -5.072 -3.892 1.00 0.00 C ATOM 367 O THR A 26 -2.048 -6.223 -3.876 1.00 0.00 O ATOM 368 CB THR A 26 -3.027 -4.084 -1.968 1.00 0.00 C ATOM 369 OG1 THR A 26 -3.993 -3.578 -2.856 1.00 0.00 O ATOM 370 CG2 THR A 26 -2.999 -3.210 -0.708 1.00 0.00 C ATOM 0 H THR A 26 -1.747 -2.198 -2.940 1.00 0.00 H new ATOM 0 HA THR A 26 -1.040 -4.810 -1.910 1.00 0.00 H new ATOM 0 HB THR A 26 -3.312 -5.098 -1.688 1.00 0.00 H new ATOM 0 HG1 THR A 26 -4.855 -3.505 -2.395 1.00 0.00 H new ATOM 0 HG21 THR A 26 -4.004 -3.138 -0.293 1.00 0.00 H new ATOM 0 HG22 THR A 26 -2.332 -3.657 0.030 1.00 0.00 H new ATOM 0 HG23 THR A 26 -2.640 -2.213 -0.965 1.00 0.00 H new ATOM 378 N ASN A 27 -1.005 -4.553 -4.983 1.00 0.00 N ATOM 379 CA ASN A 27 -0.858 -5.265 -6.255 1.00 0.00 C ATOM 380 C ASN A 27 -2.256 -5.653 -6.782 1.00 0.00 C ATOM 381 O ASN A 27 -2.451 -6.630 -7.504 1.00 0.00 O ATOM 382 CB ASN A 27 0.202 -6.366 -6.029 1.00 0.00 C ATOM 383 CG ASN A 27 0.474 -7.351 -7.154 1.00 0.00 C ATOM 384 OD1 ASN A 27 -0.280 -8.277 -7.407 1.00 0.00 O ATOM 385 ND2 ASN A 27 1.617 -7.262 -7.803 1.00 0.00 N ATOM 0 H ASN A 27 -0.608 -3.613 -4.999 1.00 0.00 H new ATOM 0 HA ASN A 27 -0.464 -4.676 -7.084 1.00 0.00 H new ATOM 0 HB2 ASN A 27 1.143 -5.875 -5.783 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -0.097 -6.939 -5.151 1.00 0.00 H new ATOM 0 HD21 ASN A 27 1.861 -7.961 -8.505 1.00 0.00 H new ATOM 0 HD22 ASN A 27 2.258 -6.494 -7.604 1.00 0.00 H new ATOM 392 N TYR A 28 -3.252 -4.829 -6.451 1.00 0.00 N ATOM 393 CA TYR A 28 -4.574 -4.801 -7.060 1.00 0.00 C ATOM 394 C TYR A 28 -4.490 -4.282 -8.501 1.00 0.00 C ATOM 395 O TYR A 28 -5.385 -4.557 -9.299 1.00 0.00 O ATOM 396 CB TYR A 28 -5.435 -3.873 -6.198 1.00 0.00 C ATOM 397 CG TYR A 28 -6.919 -3.820 -6.473 1.00 0.00 C ATOM 398 CD1 TYR A 28 -7.788 -4.720 -5.838 1.00 0.00 C ATOM 399 CD2 TYR A 28 -7.452 -2.796 -7.272 1.00 0.00 C ATOM 400 CE1 TYR A 28 -9.171 -4.601 -5.985 1.00 0.00 C ATOM 401 CE2 TYR A 28 -8.833 -2.699 -7.483 1.00 0.00 C ATOM 402 CZ TYR A 28 -9.706 -3.604 -6.836 1.00 0.00 C ATOM 403 OH TYR A 28 -11.048 -3.537 -7.051 1.00 0.00 O ATOM 0 H TYR A 28 -3.149 -4.131 -5.715 1.00 0.00 H new ATOM 0 HA TYR A 28 -5.007 -5.800 -7.105 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -5.299 -4.164 -5.156 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -5.041 -2.862 -6.300 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -7.382 -5.514 -5.229 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -6.790 -2.075 -7.729 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -9.831 -5.268 -5.451 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -9.230 -1.936 -8.137 1.00 0.00 H new ATOM 0 HH TYR A 28 -11.245 -2.794 -7.659 1.00 0.00 H new ATOM 413 N ILE A 29 -3.413 -3.564 -8.834 1.00 0.00 N ATOM 414 CA ILE A 29 -3.109 -2.972 -10.128 1.00 0.00 C ATOM 415 C ILE A 29 -1.640 -3.306 -10.369 1.00 0.00 C ATOM 416 O ILE A 29 -0.814 -3.018 -9.488 1.00 0.00 O ATOM 417 CB ILE A 29 -3.366 -1.452 -10.076 1.00 0.00 C ATOM 418 CG1 ILE A 29 -4.848 -1.155 -9.775 1.00 0.00 C ATOM 419 CG2 ILE A 29 -2.912 -0.742 -11.361 1.00 0.00 C ATOM 420 CD1 ILE A 29 -5.858 -1.488 -10.882 1.00 0.00 C ATOM 0 H ILE A 29 -2.680 -3.371 -8.151 1.00 0.00 H new ATOM 0 HA ILE A 29 -3.731 -3.353 -10.938 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.762 -1.052 -9.261 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -5.131 -1.708 -8.879 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -4.941 -0.095 -9.538 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -3.113 0.326 -11.277 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.843 -0.900 -11.506 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.457 -1.148 -12.213 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.863 -1.233 -10.546 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.618 -0.915 -11.778 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -5.811 -2.553 -11.109 1.00 0.00 H new ATOM 432 N VAL A 30 -1.312 -3.934 -11.504 1.00 0.00 N ATOM 433 CA VAL A 30 0.082 -4.179 -11.846 1.00 0.00 C ATOM 434 C VAL A 30 0.757 -2.824 -11.985 1.00 0.00 C ATOM 435 O VAL A 30 0.302 -1.934 -12.709 1.00 0.00 O ATOM 436 CB VAL A 30 0.279 -5.124 -13.050 1.00 0.00 C ATOM 437 CG1 VAL A 30 1.699 -5.079 -13.639 1.00 0.00 C ATOM 438 CG2 VAL A 30 0.075 -6.576 -12.596 1.00 0.00 C ATOM 0 H VAL A 30 -1.987 -4.275 -12.189 1.00 0.00 H new ATOM 0 HA VAL A 30 0.566 -4.740 -11.047 1.00 0.00 H new ATOM 0 HB VAL A 30 -0.439 -4.794 -13.801 1.00 0.00 H new ATOM 0 HG11 VAL A 30 1.765 -5.768 -14.481 1.00 0.00 H new ATOM 0 HG12 VAL A 30 1.920 -4.067 -13.979 1.00 0.00 H new ATOM 0 HG13 VAL A 30 2.419 -5.370 -12.875 1.00 0.00 H new ATOM 0 HG21 VAL A 30 0.214 -7.246 -13.445 1.00 0.00 H new ATOM 0 HG22 VAL A 30 0.800 -6.820 -11.819 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -0.934 -6.695 -12.201 1.00 0.00 H new ATOM 448 N ASN A 31 1.833 -2.671 -11.221 1.00 0.00 N ATOM 449 CA ASN A 31 2.651 -1.472 -11.174 1.00 0.00 C ATOM 450 C ASN A 31 4.126 -1.798 -10.971 1.00 0.00 C ATOM 451 O ASN A 31 4.947 -0.905 -11.147 1.00 0.00 O ATOM 452 CB ASN A 31 2.156 -0.523 -10.085 1.00 0.00 C ATOM 453 CG ASN A 31 2.390 -1.084 -8.690 1.00 0.00 C ATOM 454 OD1 ASN A 31 3.443 -0.889 -8.083 1.00 0.00 O ATOM 455 ND2 ASN A 31 1.416 -1.808 -8.174 1.00 0.00 N ATOM 0 H ASN A 31 2.168 -3.405 -10.597 1.00 0.00 H new ATOM 0 HA ASN A 31 2.556 -0.976 -12.140 1.00 0.00 H new ATOM 0 HB2 ASN A 31 2.666 0.436 -10.180 1.00 0.00 H new ATOM 0 HB3 ASN A 31 1.092 -0.333 -10.226 1.00 0.00 H new ATOM 0 HD21 ASN A 31 1.524 -2.223 -7.249 1.00 0.00 H new ATOM 0 HD22 ASN A 31 0.554 -1.953 -8.700 1.00 0.00 H new ATOM 462 N SER A 32 4.474 -3.059 -10.688 1.00 0.00 N ATOM 463 CA SER A 32 5.816 -3.635 -10.701 1.00 0.00 C ATOM 464 C SER A 32 6.601 -3.391 -9.402 1.00 0.00 C ATOM 465 O SER A 32 7.483 -4.199 -9.111 1.00 0.00 O ATOM 466 CB SER A 32 6.564 -3.235 -11.991 1.00 0.00 C ATOM 467 OG SER A 32 7.839 -3.825 -12.101 1.00 0.00 O ATOM 0 H SER A 32 3.771 -3.750 -10.425 1.00 0.00 H new ATOM 0 HA SER A 32 5.714 -4.720 -10.726 1.00 0.00 H new ATOM 0 HB2 SER A 32 5.963 -3.521 -12.855 1.00 0.00 H new ATOM 0 HB3 SER A 32 6.669 -2.150 -12.020 1.00 0.00 H new ATOM 0 HG SER A 32 8.262 -3.536 -12.936 1.00 0.00 H new ATOM 473 N SER A 33 6.237 -2.418 -8.560 1.00 0.00 N ATOM 474 CA SER A 33 6.873 -2.251 -7.254 1.00 0.00 C ATOM 475 C SER A 33 6.043 -2.910 -6.154 1.00 0.00 C ATOM 476 O SER A 33 6.521 -3.892 -5.580 1.00 0.00 O ATOM 477 CB SER A 33 7.205 -0.786 -6.979 1.00 0.00 C ATOM 478 OG SER A 33 8.115 -0.336 -7.958 1.00 0.00 O ATOM 0 H SER A 33 5.506 -1.736 -8.762 1.00 0.00 H new ATOM 0 HA SER A 33 7.831 -2.772 -7.263 1.00 0.00 H new ATOM 0 HB2 SER A 33 6.298 -0.183 -7.001 1.00 0.00 H new ATOM 0 HB3 SER A 33 7.636 -0.677 -5.984 1.00 0.00 H new ATOM 0 HG SER A 33 8.335 0.605 -7.793 1.00 0.00 H new ATOM 484 N CYS A 34 4.823 -2.417 -5.880 1.00 0.00 N ATOM 485 CA CYS A 34 3.899 -2.882 -4.839 1.00 0.00 C ATOM 486 C CYS A 34 4.629 -3.225 -3.520 1.00 0.00 C ATOM 487 O CYS A 34 5.656 -2.621 -3.188 1.00 0.00 O ATOM 488 CB CYS A 34 2.998 -3.988 -5.443 1.00 0.00 C ATOM 489 SG CYS A 34 3.838 -5.323 -6.334 1.00 0.00 S ATOM 0 H CYS A 34 4.436 -1.638 -6.412 1.00 0.00 H new ATOM 0 HA CYS A 34 3.228 -2.084 -4.522 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.415 -4.431 -4.635 1.00 0.00 H new ATOM 0 HB3 CYS A 34 2.290 -3.516 -6.125 1.00 0.00 H new ATOM 0 HG CYS A 34 5.121 -5.229 -6.147 1.00 0.00 H new ATOM 494 N GLY A 35 4.086 -4.137 -2.722 1.00 0.00 N ATOM 495 CA GLY A 35 4.788 -4.770 -1.623 1.00 0.00 C ATOM 496 C GLY A 35 4.872 -3.871 -0.397 1.00 0.00 C ATOM 497 O GLY A 35 4.297 -2.779 -0.348 1.00 0.00 O ATOM 0 H GLY A 35 3.124 -4.461 -2.827 1.00 0.00 H new ATOM 0 HA2 GLY A 35 4.281 -5.697 -1.357 1.00 0.00 H new ATOM 0 HA3 GLY A 35 5.795 -5.038 -1.944 1.00 0.00 H new ATOM 501 N GLU A 36 5.555 -4.359 0.638 1.00 0.00 N ATOM 502 CA GLU A 36 5.663 -3.681 1.927 1.00 0.00 C ATOM 503 C GLU A 36 6.209 -2.277 1.774 1.00 0.00 C ATOM 504 O GLU A 36 5.634 -1.363 2.339 1.00 0.00 O ATOM 505 CB GLU A 36 6.455 -4.498 2.957 1.00 0.00 C ATOM 506 CG GLU A 36 7.935 -4.757 2.629 1.00 0.00 C ATOM 507 CD GLU A 36 8.606 -5.744 3.596 1.00 0.00 C ATOM 508 OE1 GLU A 36 8.011 -6.782 3.953 1.00 0.00 O ATOM 509 OE2 GLU A 36 9.766 -5.488 4.000 1.00 0.00 O ATOM 0 H GLU A 36 6.055 -5.248 0.603 1.00 0.00 H new ATOM 0 HA GLU A 36 4.651 -3.594 2.321 1.00 0.00 H new ATOM 0 HB2 GLU A 36 6.402 -3.983 3.916 1.00 0.00 H new ATOM 0 HB3 GLU A 36 5.959 -5.460 3.085 1.00 0.00 H new ATOM 0 HG2 GLU A 36 8.013 -5.144 1.613 1.00 0.00 H new ATOM 0 HG3 GLU A 36 8.476 -3.811 2.652 1.00 0.00 H new ATOM 516 N ILE A 37 7.236 -2.082 0.956 1.00 0.00 N ATOM 517 CA ILE A 37 7.820 -0.786 0.672 1.00 0.00 C ATOM 518 C ILE A 37 6.781 0.194 0.151 1.00 0.00 C ATOM 519 O ILE A 37 6.810 1.345 0.556 1.00 0.00 O ATOM 520 CB ILE A 37 8.966 -1.000 -0.321 1.00 0.00 C ATOM 521 CG1 ILE A 37 10.038 -1.868 0.378 1.00 0.00 C ATOM 522 CG2 ILE A 37 9.545 0.329 -0.834 1.00 0.00 C ATOM 523 CD1 ILE A 37 10.069 -3.311 -0.122 1.00 0.00 C ATOM 0 H ILE A 37 7.695 -2.846 0.460 1.00 0.00 H new ATOM 0 HA ILE A 37 8.209 -0.338 1.587 1.00 0.00 H new ATOM 0 HB ILE A 37 8.594 -1.512 -1.208 1.00 0.00 H new ATOM 0 HG12 ILE A 37 11.018 -1.416 0.224 1.00 0.00 H new ATOM 0 HG13 ILE A 37 9.852 -1.867 1.452 1.00 0.00 H new ATOM 0 HG21 ILE A 37 10.355 0.127 -1.535 1.00 0.00 H new ATOM 0 HG22 ILE A 37 8.762 0.897 -1.337 1.00 0.00 H new ATOM 0 HG23 ILE A 37 9.929 0.907 0.006 1.00 0.00 H new ATOM 0 HD11 ILE A 37 10.843 -3.864 0.410 1.00 0.00 H new ATOM 0 HD12 ILE A 37 9.101 -3.779 0.057 1.00 0.00 H new ATOM 0 HD13 ILE A 37 10.285 -3.321 -1.190 1.00 0.00 H new ATOM 535 N CYS A 38 5.868 -0.224 -0.729 1.00 0.00 N ATOM 536 CA CYS A 38 4.850 0.691 -1.225 1.00 0.00 C ATOM 537 C CYS A 38 3.914 1.086 -0.079 1.00 0.00 C ATOM 538 O CYS A 38 3.594 2.263 0.065 1.00 0.00 O ATOM 539 CB CYS A 38 4.138 0.073 -2.428 1.00 0.00 C ATOM 540 SG CYS A 38 3.247 1.243 -3.487 1.00 0.00 S ATOM 0 H CYS A 38 5.816 -1.171 -1.104 1.00 0.00 H new ATOM 0 HA CYS A 38 5.301 1.616 -1.585 1.00 0.00 H new ATOM 0 HB2 CYS A 38 4.875 -0.452 -3.035 1.00 0.00 H new ATOM 0 HB3 CYS A 38 3.432 -0.675 -2.067 1.00 0.00 H new ATOM 0 HG CYS A 38 2.077 1.487 -2.975 1.00 0.00 H new ATOM 545 N CYS A 39 3.537 0.134 0.787 1.00 0.00 N ATOM 546 CA CYS A 39 2.801 0.425 2.004 1.00 0.00 C ATOM 547 C CYS A 39 3.586 1.443 2.832 1.00 0.00 C ATOM 548 O CYS A 39 3.086 2.530 3.091 1.00 0.00 O ATOM 549 CB CYS A 39 2.522 -0.863 2.786 1.00 0.00 C ATOM 550 SG CYS A 39 1.827 -2.247 1.842 1.00 0.00 S ATOM 0 H CYS A 39 3.739 -0.857 0.654 1.00 0.00 H new ATOM 0 HA CYS A 39 1.832 0.859 1.757 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.455 -1.195 3.241 1.00 0.00 H new ATOM 0 HB3 CYS A 39 1.837 -0.627 3.600 1.00 0.00 H new ATOM 0 HG CYS A 39 0.582 -1.999 1.561 1.00 0.00 H new ATOM 555 N ASN A 40 4.830 1.111 3.180 1.00 0.00 N ATOM 556 CA ASN A 40 5.773 1.864 3.985 1.00 0.00 C ATOM 557 C ASN A 40 6.160 3.202 3.347 1.00 0.00 C ATOM 558 O ASN A 40 6.919 3.949 3.961 1.00 0.00 O ATOM 559 CB ASN A 40 7.070 1.032 4.101 1.00 0.00 C ATOM 560 CG ASN A 40 7.041 -0.305 4.836 1.00 0.00 C ATOM 561 OD1 ASN A 40 5.966 -0.699 5.489 1.00 0.00 O flip ATOM 562 ND2 ASN A 40 8.029 -1.032 4.833 1.00 0.00 N flip ATOM 0 H ASN A 40 5.233 0.225 2.874 1.00 0.00 H new ATOM 0 HA ASN A 40 5.299 2.062 4.946 1.00 0.00 H new ATOM 0 HB2 ASN A 40 7.427 0.841 3.089 1.00 0.00 H new ATOM 0 HB3 ASN A 40 7.817 1.658 4.590 1.00 0.00 H new ATOM 0 HD21 ASN A 40 8.871 -0.746 4.334 1.00 0.00 H new ATOM 0 HD22 ASN A 40 8.008 -1.923 5.330 1.00 0.00 H new ATOM 569 N ASP A 41 5.745 3.492 2.111 1.00 0.00 N ATOM 570 CA ASP A 41 6.048 4.730 1.411 1.00 0.00 C ATOM 571 C ASP A 41 4.847 5.664 1.391 1.00 0.00 C ATOM 572 O ASP A 41 5.047 6.876 1.299 1.00 0.00 O ATOM 573 CB ASP A 41 6.589 4.483 -0.008 1.00 0.00 C ATOM 574 CG ASP A 41 8.108 4.347 -0.148 1.00 0.00 C ATOM 575 OD1 ASP A 41 8.853 4.797 0.764 1.00 0.00 O ATOM 576 OD2 ASP A 41 8.570 3.882 -1.214 1.00 0.00 O ATOM 0 H ASP A 41 5.174 2.851 1.560 1.00 0.00 H new ATOM 0 HA ASP A 41 6.844 5.221 1.971 1.00 0.00 H new ATOM 0 HB2 ASP A 41 6.128 3.574 -0.395 1.00 0.00 H new ATOM 0 HB3 ASP A 41 6.260 5.303 -0.646 1.00 0.00 H new ATOM 581 N CYS A 42 3.626 5.131 1.506 1.00 0.00 N ATOM 582 CA CYS A 42 2.385 5.897 1.467 1.00 0.00 C ATOM 583 C CYS A 42 1.680 5.958 2.833 1.00 0.00 C ATOM 584 O CYS A 42 0.924 6.892 3.098 1.00 0.00 O ATOM 585 CB CYS A 42 1.464 5.267 0.416 1.00 0.00 C ATOM 586 SG CYS A 42 2.155 5.049 -1.257 1.00 0.00 S ATOM 0 H CYS A 42 3.474 4.130 1.632 1.00 0.00 H new ATOM 0 HA CYS A 42 2.625 6.927 1.204 1.00 0.00 H new ATOM 0 HB2 CYS A 42 1.148 4.291 0.783 1.00 0.00 H new ATOM 0 HB3 CYS A 42 0.568 5.883 0.336 1.00 0.00 H new ATOM 0 HG CYS A 42 2.343 6.213 -1.804 1.00 0.00 H new ATOM 591 N PHE A 43 1.904 4.967 3.693 1.00 0.00 N ATOM 592 CA PHE A 43 1.140 4.703 4.893 1.00 0.00 C ATOM 593 C PHE A 43 2.106 4.546 6.061 1.00 0.00 C ATOM 594 O PHE A 43 3.127 3.860 5.943 1.00 0.00 O ATOM 595 CB PHE A 43 0.327 3.411 4.700 1.00 0.00 C ATOM 596 CG PHE A 43 -0.719 3.465 3.607 1.00 0.00 C ATOM 597 CD1 PHE A 43 -1.939 4.091 3.878 1.00 0.00 C ATOM 598 CD2 PHE A 43 -0.487 2.936 2.324 1.00 0.00 C ATOM 599 CE1 PHE A 43 -2.910 4.242 2.875 1.00 0.00 C ATOM 600 CE2 PHE A 43 -1.466 3.057 1.320 1.00 0.00 C ATOM 601 CZ PHE A 43 -2.678 3.718 1.592 1.00 0.00 C ATOM 0 H PHE A 43 2.662 4.298 3.558 1.00 0.00 H new ATOM 0 HA PHE A 43 0.454 5.526 5.097 1.00 0.00 H new ATOM 0 HB2 PHE A 43 1.017 2.596 4.481 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -0.166 3.167 5.641 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -2.137 4.464 4.872 1.00 0.00 H new ATOM 0 HD2 PHE A 43 0.445 2.435 2.109 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -3.833 4.760 3.089 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -1.287 2.642 0.339 1.00 0.00 H new ATOM 0 HZ PHE A 43 -3.425 3.822 0.819 1.00 0.00 H new ATOM 611 N ASP A 44 1.721 5.094 7.216 1.00 0.00 N ATOM 612 CA ASP A 44 2.387 4.759 8.472 1.00 0.00 C ATOM 613 C ASP A 44 2.256 3.278 8.738 1.00 0.00 C ATOM 614 O ASP A 44 1.424 2.608 8.132 1.00 0.00 O ATOM 615 CB ASP A 44 1.874 5.535 9.694 1.00 0.00 C ATOM 616 CG ASP A 44 0.370 5.541 9.955 1.00 0.00 C ATOM 617 OD1 ASP A 44 -0.270 4.477 9.956 1.00 0.00 O ATOM 618 OD2 ASP A 44 -0.156 6.649 10.236 1.00 0.00 O ATOM 0 H ASP A 44 0.958 5.765 7.305 1.00 0.00 H new ATOM 0 HA ASP A 44 3.429 5.051 8.339 1.00 0.00 H new ATOM 0 HB2 ASP A 44 2.365 5.130 10.578 1.00 0.00 H new ATOM 0 HB3 ASP A 44 2.200 6.570 9.594 1.00 0.00 H new ATOM 623 N GLU A 45 3.060 2.775 9.670 1.00 0.00 N ATOM 624 CA GLU A 45 3.150 1.370 10.041 1.00 0.00 C ATOM 625 C GLU A 45 1.768 0.810 10.430 1.00 0.00 C ATOM 626 O GLU A 45 1.507 -0.387 10.260 1.00 0.00 O ATOM 627 CB GLU A 45 4.201 1.238 11.152 1.00 0.00 C ATOM 628 CG GLU A 45 4.886 -0.139 11.217 1.00 0.00 C ATOM 629 CD GLU A 45 4.024 -1.245 11.826 1.00 0.00 C ATOM 630 OE1 GLU A 45 3.403 -1.005 12.890 1.00 0.00 O ATOM 631 OE2 GLU A 45 3.967 -2.360 11.251 1.00 0.00 O ATOM 0 H GLU A 45 3.694 3.364 10.210 1.00 0.00 H new ATOM 0 HA GLU A 45 3.472 0.764 9.194 1.00 0.00 H new ATOM 0 HB2 GLU A 45 4.963 2.003 11.007 1.00 0.00 H new ATOM 0 HB3 GLU A 45 3.725 1.440 12.112 1.00 0.00 H new ATOM 0 HG2 GLU A 45 5.176 -0.435 10.209 1.00 0.00 H new ATOM 0 HG3 GLU A 45 5.803 -0.048 11.799 1.00 0.00 H new ATOM 638 N THR A 46 0.860 1.670 10.900 1.00 0.00 N ATOM 639 CA THR A 46 -0.465 1.229 11.316 1.00 0.00 C ATOM 640 C THR A 46 -1.381 1.066 10.101 1.00 0.00 C ATOM 641 O THR A 46 -1.993 0.002 9.967 1.00 0.00 O ATOM 642 CB THR A 46 -0.986 2.160 12.418 1.00 0.00 C ATOM 643 OG1 THR A 46 -0.031 2.104 13.472 1.00 0.00 O ATOM 644 CG2 THR A 46 -2.354 1.714 12.943 1.00 0.00 C ATOM 0 H THR A 46 1.022 2.672 11.000 1.00 0.00 H new ATOM 0 HA THR A 46 -0.429 0.235 11.763 1.00 0.00 H new ATOM 0 HB THR A 46 -1.112 3.169 12.025 1.00 0.00 H new ATOM 0 HG1 THR A 46 -0.318 2.687 14.205 1.00 0.00 H new ATOM 0 HG21 THR A 46 -2.686 2.400 13.722 1.00 0.00 H new ATOM 0 HG22 THR A 46 -3.075 1.716 12.126 1.00 0.00 H new ATOM 0 HG23 THR A 46 -2.275 0.708 13.355 1.00 0.00 H new ATOM 652 N GLY A 47 -1.444 2.041 9.189 1.00 0.00 N ATOM 653 CA GLY A 47 -2.154 1.876 7.919 1.00 0.00 C ATOM 654 C GLY A 47 -1.543 0.742 7.098 1.00 0.00 C ATOM 655 O GLY A 47 -2.240 -0.089 6.510 1.00 0.00 O ATOM 0 H GLY A 47 -1.010 2.956 9.309 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -3.206 1.666 8.110 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -2.113 2.805 7.351 1.00 0.00 H new ATOM 659 N THR A 48 -0.217 0.681 7.126 1.00 0.00 N ATOM 660 CA THR A 48 0.601 -0.304 6.474 1.00 0.00 C ATOM 661 C THR A 48 0.197 -1.702 6.907 1.00 0.00 C ATOM 662 O THR A 48 0.009 -2.503 6.011 1.00 0.00 O ATOM 663 CB THR A 48 2.089 0.022 6.730 1.00 0.00 C ATOM 664 OG1 THR A 48 2.568 0.954 5.790 1.00 0.00 O ATOM 665 CG2 THR A 48 3.067 -1.139 6.678 1.00 0.00 C ATOM 0 H THR A 48 0.339 1.365 7.639 1.00 0.00 H new ATOM 0 HA THR A 48 0.448 -0.275 5.395 1.00 0.00 H new ATOM 0 HB THR A 48 2.064 0.392 7.755 1.00 0.00 H new ATOM 0 HG1 THR A 48 2.609 1.842 6.202 1.00 0.00 H new ATOM 0 HG21 THR A 48 4.075 -0.774 6.874 1.00 0.00 H new ATOM 0 HG22 THR A 48 2.795 -1.878 7.432 1.00 0.00 H new ATOM 0 HG23 THR A 48 3.034 -1.599 5.690 1.00 0.00 H new ATOM 673 N GLY A 49 0.050 -2.057 8.188 1.00 0.00 N ATOM 674 CA GLY A 49 -0.124 -3.469 8.554 1.00 0.00 C ATOM 675 C GLY A 49 -1.274 -4.152 7.796 1.00 0.00 C ATOM 676 O GLY A 49 -1.126 -5.279 7.304 1.00 0.00 O ATOM 0 H GLY A 49 0.048 -1.405 8.973 1.00 0.00 H new ATOM 0 HA2 GLY A 49 0.803 -4.006 8.356 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -0.311 -3.540 9.626 1.00 0.00 H new ATOM 680 N ALA A 50 -2.401 -3.452 7.645 1.00 0.00 N ATOM 681 CA ALA A 50 -3.534 -3.852 6.821 1.00 0.00 C ATOM 682 C ALA A 50 -3.127 -3.998 5.356 1.00 0.00 C ATOM 683 O ALA A 50 -3.283 -5.064 4.762 1.00 0.00 O ATOM 684 CB ALA A 50 -4.613 -2.782 6.958 1.00 0.00 C ATOM 0 H ALA A 50 -2.551 -2.558 8.113 1.00 0.00 H new ATOM 0 HA ALA A 50 -3.905 -4.821 7.155 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -5.476 -3.055 6.350 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -4.915 -2.702 8.002 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -4.220 -1.823 6.619 1.00 0.00 H new ATOM 690 N CYS A 51 -2.571 -2.929 4.787 1.00 0.00 N ATOM 691 CA CYS A 51 -2.190 -2.830 3.394 1.00 0.00 C ATOM 692 C CYS A 51 -1.188 -3.937 3.067 1.00 0.00 C ATOM 693 O CYS A 51 -1.267 -4.575 2.022 1.00 0.00 O ATOM 694 CB CYS A 51 -1.623 -1.424 3.178 1.00 0.00 C ATOM 695 SG CYS A 51 -1.407 -0.918 1.458 1.00 0.00 S ATOM 0 H CYS A 51 -2.369 -2.078 5.312 1.00 0.00 H new ATOM 0 HA CYS A 51 -3.036 -2.969 2.721 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -2.283 -0.708 3.667 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -0.657 -1.362 3.679 1.00 0.00 H new ATOM 0 HG CYS A 51 -2.528 -0.446 1.000 1.00 0.00 H new ATOM 700 N ARG A 52 -0.290 -4.245 4.008 1.00 0.00 N ATOM 701 CA ARG A 52 0.683 -5.297 3.871 1.00 0.00 C ATOM 702 C ARG A 52 0.002 -6.629 3.740 1.00 0.00 C ATOM 703 O ARG A 52 0.417 -7.381 2.881 1.00 0.00 O ATOM 704 CB ARG A 52 1.703 -5.371 5.009 1.00 0.00 C ATOM 705 CG ARG A 52 2.691 -4.207 4.954 1.00 0.00 C ATOM 706 CD ARG A 52 3.809 -4.300 5.993 1.00 0.00 C ATOM 707 NE ARG A 52 4.835 -5.308 5.685 1.00 0.00 N ATOM 708 CZ ARG A 52 5.702 -5.780 6.596 1.00 0.00 C ATOM 709 NH1 ARG A 52 5.664 -5.379 7.863 1.00 0.00 N ATOM 710 NH2 ARG A 52 6.630 -6.654 6.256 1.00 0.00 N ATOM 0 H ARG A 52 -0.230 -3.751 4.899 1.00 0.00 H new ATOM 0 HA ARG A 52 1.240 -5.051 2.967 1.00 0.00 H new ATOM 0 HB2 ARG A 52 1.182 -5.362 5.967 1.00 0.00 H new ATOM 0 HB3 ARG A 52 2.247 -6.314 4.951 1.00 0.00 H new ATOM 0 HG2 ARG A 52 3.134 -4.165 3.959 1.00 0.00 H new ATOM 0 HG3 ARG A 52 2.148 -3.274 5.101 1.00 0.00 H new ATOM 0 HD2 ARG A 52 4.289 -3.325 6.083 1.00 0.00 H new ATOM 0 HD3 ARG A 52 3.370 -4.530 6.964 1.00 0.00 H new ATOM 0 HE ARG A 52 4.891 -5.667 4.732 1.00 0.00 H new ATOM 0 HH11 ARG A 52 4.966 -4.698 8.162 1.00 0.00 H new ATOM 0 HH12 ARG A 52 6.333 -5.752 8.536 1.00 0.00 H new ATOM 0 HH21 ARG A 52 6.695 -6.979 5.291 1.00 0.00 H new ATOM 0 HH22 ARG A 52 7.282 -7.004 6.958 1.00 0.00 H new ATOM 724 N ALA A 53 -1.010 -6.944 4.554 1.00 0.00 N ATOM 725 CA ALA A 53 -1.721 -8.212 4.387 1.00 0.00 C ATOM 726 C ALA A 53 -2.223 -8.329 2.945 1.00 0.00 C ATOM 727 O ALA A 53 -1.929 -9.309 2.254 1.00 0.00 O ATOM 728 CB ALA A 53 -2.873 -8.348 5.389 1.00 0.00 C ATOM 0 H ALA A 53 -1.348 -6.355 5.315 1.00 0.00 H new ATOM 0 HA ALA A 53 -1.029 -9.030 4.590 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -3.378 -9.302 5.235 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -2.479 -8.306 6.404 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -3.582 -7.534 5.241 1.00 0.00 H new ATOM 734 N GLN A 54 -2.892 -7.278 2.466 1.00 0.00 N ATOM 735 CA GLN A 54 -3.363 -7.178 1.091 1.00 0.00 C ATOM 736 C GLN A 54 -2.216 -7.107 0.052 1.00 0.00 C ATOM 737 O GLN A 54 -2.477 -7.210 -1.142 1.00 0.00 O ATOM 738 CB GLN A 54 -4.298 -5.966 0.980 1.00 0.00 C ATOM 739 CG GLN A 54 -5.295 -6.046 -0.188 1.00 0.00 C ATOM 740 CD GLN A 54 -6.496 -6.957 0.040 1.00 0.00 C ATOM 741 OE1 GLN A 54 -6.743 -7.445 1.139 1.00 0.00 O ATOM 742 NE2 GLN A 54 -7.285 -7.197 -0.996 1.00 0.00 N ATOM 0 H GLN A 54 -3.123 -6.463 3.034 1.00 0.00 H new ATOM 0 HA GLN A 54 -3.905 -8.093 0.851 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -4.854 -5.863 1.912 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -3.695 -5.065 0.868 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -5.658 -5.041 -0.403 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -4.763 -6.389 -1.075 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -7.072 -6.787 -1.905 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -8.106 -7.792 -0.885 1.00 0.00 H new ATOM 751 N ALA A 55 -0.951 -6.984 0.451 1.00 0.00 N ATOM 752 CA ALA A 55 0.211 -6.987 -0.431 1.00 0.00 C ATOM 753 C ALA A 55 1.174 -8.144 -0.132 1.00 0.00 C ATOM 754 O ALA A 55 2.267 -8.176 -0.686 1.00 0.00 O ATOM 755 CB ALA A 55 0.967 -5.662 -0.296 1.00 0.00 C ATOM 0 H ALA A 55 -0.700 -6.876 1.434 1.00 0.00 H new ATOM 0 HA ALA A 55 -0.161 -7.117 -1.447 1.00 0.00 H new ATOM 0 HB1 ALA A 55 1.834 -5.669 -0.957 1.00 0.00 H new ATOM 0 HB2 ALA A 55 0.308 -4.838 -0.570 1.00 0.00 H new ATOM 0 HB3 ALA A 55 1.297 -5.535 0.735 1.00 0.00 H new ATOM 761 N PHE A 56 0.812 -9.054 0.768 1.00 0.00 N ATOM 762 CA PHE A 56 1.645 -10.134 1.274 1.00 0.00 C ATOM 763 C PHE A 56 1.015 -11.465 0.914 1.00 0.00 C ATOM 764 O PHE A 56 1.696 -12.405 0.521 1.00 0.00 O ATOM 765 CB PHE A 56 1.729 -10.068 2.802 1.00 0.00 C ATOM 766 CG PHE A 56 2.628 -11.095 3.469 1.00 0.00 C ATOM 767 CD1 PHE A 56 3.652 -11.780 2.775 1.00 0.00 C ATOM 768 CD2 PHE A 56 2.419 -11.378 4.830 1.00 0.00 C ATOM 769 CE1 PHE A 56 4.421 -12.756 3.427 1.00 0.00 C ATOM 770 CE2 PHE A 56 3.219 -12.325 5.488 1.00 0.00 C ATOM 771 CZ PHE A 56 4.213 -13.028 4.789 1.00 0.00 C ATOM 0 H PHE A 56 -0.119 -9.055 1.184 1.00 0.00 H new ATOM 0 HA PHE A 56 2.638 -10.036 0.835 1.00 0.00 H new ATOM 0 HB2 PHE A 56 2.077 -9.074 3.083 1.00 0.00 H new ATOM 0 HB3 PHE A 56 0.723 -10.180 3.206 1.00 0.00 H new ATOM 0 HD1 PHE A 56 3.843 -11.551 1.737 1.00 0.00 H new ATOM 0 HD2 PHE A 56 1.639 -10.864 5.372 1.00 0.00 H new ATOM 0 HE1 PHE A 56 5.176 -13.300 2.879 1.00 0.00 H new ATOM 0 HE2 PHE A 56 3.069 -12.514 6.541 1.00 0.00 H new ATOM 0 HZ PHE A 56 4.812 -13.771 5.294 1.00 0.00 H new ATOM 781 N GLY A 57 -0.286 -11.563 1.170 1.00 0.00 N ATOM 782 CA GLY A 57 -1.048 -12.793 1.061 1.00 0.00 C ATOM 783 C GLY A 57 -2.399 -12.531 0.407 1.00 0.00 C ATOM 784 O GLY A 57 -3.443 -12.834 0.997 1.00 0.00 O ATOM 0 H GLY A 57 -0.850 -10.766 1.466 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -0.489 -13.522 0.474 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -1.195 -13.225 2.051 1.00 0.00 H new ATOM 788 N ASN A 58 -2.385 -11.884 -0.764 1.00 0.00 N ATOM 789 CA ASN A 58 -3.561 -11.450 -1.505 1.00 0.00 C ATOM 790 C ASN A 58 -3.312 -11.562 -3.011 1.00 0.00 C ATOM 791 O ASN A 58 -3.836 -12.485 -3.632 1.00 0.00 O ATOM 792 CB ASN A 58 -3.873 -10.008 -1.117 1.00 0.00 C ATOM 793 CG ASN A 58 -4.891 -9.385 -2.070 1.00 0.00 C ATOM 794 OD1 ASN A 58 -5.993 -9.897 -2.217 1.00 0.00 O ATOM 795 ND2 ASN A 58 -4.527 -8.304 -2.738 1.00 0.00 N ATOM 0 H ASN A 58 -1.514 -11.641 -1.236 1.00 0.00 H new ATOM 0 HA ASN A 58 -4.411 -12.087 -1.260 1.00 0.00 H new ATOM 0 HB2 ASN A 58 -4.260 -9.979 -0.098 1.00 0.00 H new ATOM 0 HB3 ASN A 58 -2.955 -9.420 -1.126 1.00 0.00 H new ATOM 0 HD21 ASN A 58 -5.172 -7.872 -3.399 1.00 0.00 H new ATOM 0 HD22 ASN A 58 -3.601 -7.902 -2.592 1.00 0.00 H new ATOM 802 N SER A 59 -2.526 -10.638 -3.578 1.00 0.00 N ATOM 803 CA SER A 59 -2.221 -10.559 -5.004 1.00 0.00 C ATOM 804 C SER A 59 -0.715 -10.651 -5.269 1.00 0.00 C ATOM 805 O SER A 59 -0.279 -11.581 -5.954 1.00 0.00 O ATOM 806 CB SER A 59 -2.811 -9.258 -5.554 1.00 0.00 C ATOM 807 OG SER A 59 -4.162 -9.443 -5.917 1.00 0.00 O ATOM 0 H SER A 59 -2.072 -9.903 -3.035 1.00 0.00 H new ATOM 0 HA SER A 59 -2.670 -11.409 -5.517 1.00 0.00 H new ATOM 0 HB2 SER A 59 -2.734 -8.471 -4.804 1.00 0.00 H new ATOM 0 HB3 SER A 59 -2.237 -8.929 -6.420 1.00 0.00 H new ATOM 0 HG SER A 59 -4.525 -8.602 -6.265 1.00 0.00 H new ATOM 813 N CYS A 60 0.070 -9.704 -4.738 1.00 0.00 N ATOM 814 CA CYS A 60 1.523 -9.731 -4.772 1.00 0.00 C ATOM 815 C CYS A 60 1.997 -11.073 -4.229 1.00 0.00 C ATOM 816 O CYS A 60 1.572 -11.454 -3.139 1.00 0.00 O ATOM 817 CB CYS A 60 2.054 -8.590 -3.901 1.00 0.00 C ATOM 818 SG CYS A 60 3.750 -8.081 -4.214 1.00 0.00 S ATOM 0 H CYS A 60 -0.305 -8.882 -4.264 1.00 0.00 H new ATOM 0 HA CYS A 60 1.890 -9.605 -5.791 1.00 0.00 H new ATOM 0 HB2 CYS A 60 1.405 -7.725 -4.036 1.00 0.00 H new ATOM 0 HB3 CYS A 60 1.973 -8.889 -2.856 1.00 0.00 H new ATOM 0 HG CYS A 60 3.759 -7.107 -5.075 1.00 0.00 H new ATOM 823 N LEU A 61 2.858 -11.774 -4.972 1.00 0.00 N ATOM 824 CA LEU A 61 3.369 -13.072 -4.534 1.00 0.00 C ATOM 825 C LEU A 61 4.136 -12.924 -3.234 1.00 0.00 C ATOM 826 O LEU A 61 3.973 -13.729 -2.326 1.00 0.00 O ATOM 827 CB LEU A 61 4.310 -13.715 -5.566 1.00 0.00 C ATOM 828 CG LEU A 61 3.553 -14.479 -6.664 1.00 0.00 C ATOM 829 CD1 LEU A 61 3.398 -13.627 -7.921 1.00 0.00 C ATOM 830 CD2 LEU A 61 4.291 -15.774 -7.003 1.00 0.00 C ATOM 0 H LEU A 61 3.214 -11.464 -5.876 1.00 0.00 H new ATOM 0 HA LEU A 61 2.498 -13.715 -4.405 1.00 0.00 H new ATOM 0 HB2 LEU A 61 4.923 -12.940 -6.025 1.00 0.00 H new ATOM 0 HB3 LEU A 61 4.989 -14.398 -5.056 1.00 0.00 H new ATOM 0 HG LEU A 61 2.558 -14.716 -6.287 1.00 0.00 H new ATOM 0 HD11 LEU A 61 2.859 -14.193 -8.680 1.00 0.00 H new ATOM 0 HD12 LEU A 61 2.841 -12.721 -7.680 1.00 0.00 H new ATOM 0 HD13 LEU A 61 4.383 -13.357 -8.301 1.00 0.00 H new ATOM 0 HD21 LEU A 61 3.748 -16.309 -7.782 1.00 0.00 H new ATOM 0 HD22 LEU A 61 5.295 -15.539 -7.357 1.00 0.00 H new ATOM 0 HD23 LEU A 61 4.357 -16.399 -6.112 1.00 0.00 H new ATOM 842 N ASN A 62 5.042 -11.950 -3.174 1.00 0.00 N ATOM 843 CA ASN A 62 5.899 -11.715 -2.025 1.00 0.00 C ATOM 844 C ASN A 62 6.022 -10.210 -1.888 1.00 0.00 C ATOM 845 O ASN A 62 6.475 -9.544 -2.826 1.00 0.00 O ATOM 846 CB ASN A 62 7.281 -12.367 -2.201 1.00 0.00 C ATOM 847 CG ASN A 62 7.404 -13.766 -1.605 1.00 0.00 C ATOM 848 OD1 ASN A 62 8.252 -14.000 -0.749 1.00 0.00 O ATOM 849 ND2 ASN A 62 6.580 -14.721 -1.999 1.00 0.00 N ATOM 0 H ASN A 62 5.200 -11.293 -3.938 1.00 0.00 H new ATOM 0 HA ASN A 62 5.470 -12.163 -1.128 1.00 0.00 H new ATOM 0 HB2 ASN A 62 7.511 -12.418 -3.265 1.00 0.00 H new ATOM 0 HB3 ASN A 62 8.033 -11.724 -1.743 1.00 0.00 H new ATOM 0 HD21 ASN A 62 6.648 -15.654 -1.592 1.00 0.00 H new ATOM 0 HD22 ASN A 62 5.876 -14.525 -2.710 1.00 0.00 H new ATOM 856 N TRP A 63 5.578 -9.699 -0.739 1.00 0.00 N ATOM 857 CA TRP A 63 5.685 -8.310 -0.327 1.00 0.00 C ATOM 858 C TRP A 63 7.109 -7.770 -0.410 1.00 0.00 C ATOM 859 O TRP A 63 7.228 -6.528 -0.500 1.00 0.00 O ATOM 860 CB TRP A 63 5.126 -8.136 1.095 1.00 0.00 C ATOM 861 CG TRP A 63 5.618 -8.998 2.222 1.00 0.00 C ATOM 862 CD1 TRP A 63 6.561 -9.965 2.161 1.00 0.00 C ATOM 863 CD2 TRP A 63 5.192 -8.964 3.622 1.00 0.00 C ATOM 864 NE1 TRP A 63 6.727 -10.525 3.407 1.00 0.00 N ATOM 865 CE2 TRP A 63 5.945 -9.918 4.358 1.00 0.00 C ATOM 866 CE3 TRP A 63 4.199 -8.269 4.337 1.00 0.00 C ATOM 867 CZ2 TRP A 63 5.766 -10.133 5.731 1.00 0.00 C ATOM 868 CZ3 TRP A 63 3.987 -8.484 5.715 1.00 0.00 C ATOM 869 CH2 TRP A 63 4.785 -9.402 6.418 1.00 0.00 C ATOM 0 H TRP A 63 5.112 -10.277 -0.040 1.00 0.00 H new ATOM 0 HA TRP A 63 5.091 -7.725 -1.029 1.00 0.00 H new ATOM 0 HB2 TRP A 63 5.301 -7.100 1.384 1.00 0.00 H new ATOM 0 HB3 TRP A 63 4.046 -8.272 1.034 1.00 0.00 H new ATOM 0 HD1 TRP A 63 7.101 -10.254 1.271 1.00 0.00 H new ATOM 0 HE1 TRP A 63 7.359 -11.302 3.602 1.00 0.00 H new ATOM 0 HE3 TRP A 63 3.582 -7.551 3.816 1.00 0.00 H new ATOM 0 HZ2 TRP A 63 6.377 -10.854 6.255 1.00 0.00 H new ATOM 0 HZ3 TRP A 63 3.209 -7.941 6.231 1.00 0.00 H new ATOM 0 HH2 TRP A 63 4.644 -9.544 7.479 1.00 0.00 H new TER 880 TRP A 63