USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 242 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 24 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 28 SER OG : rot 160:sc= 0.184 USER MOD Set 2.1: A 8 TYR OH : rot 180:sc= 0.0199 USER MOD Set 2.2: A 12 GLN :FLIP amide:sc= 0.376 F(o=-1.3,f=0.4) USER MOD Single : A 1 ALA N :NH3+ -120:sc= 0.145 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 4 GLN :FLIP amide:sc= -0.182 F(o=-0.96,f=-0.18) USER MOD Single : A 5 GLN : amide:sc= -2.01 X(o=-2,f=-2.3) USER MOD Single : A 7 LYS NZ :NH3+ -171:sc= -0.0177 (180deg=-0.121) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN :FLIP amide:sc= -0.358 F(o=-4.8!,f=-0.36) USER MOD Single : A 16 ASN : amide:sc= -0.0267 K(o=-0.027,f=-0.85) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN :FLIP amide:sc= -1.7 F(o=-3.1,f=-1.7) USER MOD Single : A 25 GLN : amide:sc= -1.01 K(o=-1,f=-5.1!) USER MOD Single : A 26 MET CE :methyl 144:sc= -0.61 (180deg=-1.24) USER MOD Single : A 33 SER OG : rot 87:sc= 0.289 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -17.354 2.030 2.034 1.00 0.00 N ATOM 2 CA ALA A 1 -16.128 1.919 1.217 1.00 0.00 C ATOM 3 C ALA A 1 -15.335 3.215 1.292 1.00 0.00 C ATOM 4 O ALA A 1 -15.818 4.213 1.828 1.00 0.00 O ATOM 5 CB ALA A 1 -16.477 1.590 -0.227 1.00 0.00 C ATOM 0 H1 ALA A 1 -17.344 1.301 2.776 1.00 0.00 H new ATOM 0 H2 ALA A 1 -17.394 2.971 2.474 1.00 0.00 H new ATOM 0 H3 ALA A 1 -18.188 1.896 1.428 1.00 0.00 H new ATOM 0 HA ALA A 1 -15.515 1.109 1.612 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -15.562 1.512 -0.814 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -17.014 0.642 -0.265 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -17.106 2.380 -0.638 1.00 0.00 H new ATOM 10 N SER A 2 -14.128 3.200 0.753 1.00 0.00 N ATOM 11 CA SER A 2 -13.271 4.377 0.765 1.00 0.00 C ATOM 12 C SER A 2 -12.130 4.190 -0.236 1.00 0.00 C ATOM 13 O SER A 2 -10.983 3.955 0.154 1.00 0.00 O ATOM 14 CB SER A 2 -12.714 4.624 2.178 1.00 0.00 C ATOM 15 OG SER A 2 -12.091 5.898 2.271 1.00 0.00 O ATOM 0 H SER A 2 -13.717 2.384 0.300 1.00 0.00 H new ATOM 0 HA SER A 2 -13.859 5.248 0.476 1.00 0.00 H new ATOM 0 HB2 SER A 2 -13.522 4.558 2.907 1.00 0.00 H new ATOM 0 HB3 SER A 2 -11.994 3.845 2.429 1.00 0.00 H new ATOM 0 HG SER A 2 -11.748 6.029 3.180 1.00 0.00 H new ATOM 21 N PRO A 3 -12.434 4.274 -1.549 1.00 0.00 N ATOM 22 CA PRO A 3 -11.433 4.108 -2.613 1.00 0.00 C ATOM 23 C PRO A 3 -10.212 5.013 -2.441 1.00 0.00 C ATOM 24 O PRO A 3 -9.109 4.669 -2.872 1.00 0.00 O ATOM 25 CB PRO A 3 -12.200 4.486 -3.882 1.00 0.00 C ATOM 26 CG PRO A 3 -13.610 4.155 -3.567 1.00 0.00 C ATOM 27 CD PRO A 3 -13.787 4.503 -2.107 1.00 0.00 C ATOM 0 HA PRO A 3 -11.025 3.097 -2.620 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -12.082 5.544 -4.118 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -11.843 3.925 -4.745 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -14.297 4.725 -4.193 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -13.816 3.100 -3.747 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -14.110 5.535 -1.974 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -14.534 3.871 -1.628 1.00 0.00 H new ATOM 35 N GLN A 4 -10.409 6.160 -1.800 1.00 0.00 N ATOM 36 CA GLN A 4 -9.324 7.114 -1.603 1.00 0.00 C ATOM 37 C GLN A 4 -8.327 6.603 -0.575 1.00 0.00 C ATOM 38 O GLN A 4 -7.117 6.672 -0.791 1.00 0.00 O ATOM 39 CB GLN A 4 -9.851 8.490 -1.176 1.00 0.00 C ATOM 40 CG GLN A 4 -10.660 9.204 -2.258 1.00 0.00 C ATOM 41 CD GLN A 4 -9.870 9.434 -3.536 1.00 0.00 C ATOM 42 OE1 GLN A 4 -8.563 9.625 -3.414 1.00 0.00 O flip ATOM 43 NE2 GLN A 4 -10.436 9.447 -4.627 1.00 0.00 N flip ATOM 0 H GLN A 4 -11.305 6.451 -1.410 1.00 0.00 H new ATOM 0 HA GLN A 4 -8.818 7.223 -2.562 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -10.474 8.371 -0.289 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -9.008 9.119 -0.891 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -11.548 8.615 -2.488 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -11.004 10.164 -1.873 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -11.443 9.296 -4.681 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -9.898 9.609 -5.479 1.00 0.00 H new ATOM 52 N GLN A 5 -8.830 6.077 0.537 1.00 0.00 N ATOM 53 CA GLN A 5 -7.952 5.585 1.594 1.00 0.00 C ATOM 54 C GLN A 5 -7.196 4.352 1.117 1.00 0.00 C ATOM 55 O GLN A 5 -6.055 4.109 1.517 1.00 0.00 O ATOM 56 CB GLN A 5 -8.724 5.280 2.887 1.00 0.00 C ATOM 57 CG GLN A 5 -9.311 3.877 2.965 1.00 0.00 C ATOM 58 CD GLN A 5 -10.026 3.614 4.281 1.00 0.00 C ATOM 59 OE1 GLN A 5 -10.974 2.831 4.337 1.00 0.00 O ATOM 60 NE2 GLN A 5 -9.586 4.265 5.350 1.00 0.00 N ATOM 0 H GLN A 5 -9.827 5.981 0.729 1.00 0.00 H new ATOM 0 HA GLN A 5 -7.237 6.375 1.825 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -8.056 5.427 3.736 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -9.533 6.003 2.990 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -10.010 3.733 2.141 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -8.513 3.146 2.837 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -8.798 4.907 5.268 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -10.036 4.124 6.254 1.00 0.00 H new ATOM 69 N ALA A 6 -7.839 3.584 0.251 1.00 0.00 N ATOM 70 CA ALA A 6 -7.198 2.435 -0.368 1.00 0.00 C ATOM 71 C ALA A 6 -6.073 2.889 -1.279 1.00 0.00 C ATOM 72 O ALA A 6 -4.971 2.342 -1.235 1.00 0.00 O ATOM 73 CB ALA A 6 -8.204 1.603 -1.143 1.00 0.00 C ATOM 0 H ALA A 6 -8.805 3.736 -0.039 1.00 0.00 H new ATOM 0 HA ALA A 6 -6.781 1.811 0.422 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -7.699 0.750 -1.596 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -8.980 1.247 -0.466 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -8.656 2.214 -1.924 1.00 0.00 H new ATOM 79 N LYS A 7 -6.344 3.914 -2.081 1.00 0.00 N ATOM 80 CA LYS A 7 -5.346 4.440 -2.997 1.00 0.00 C ATOM 81 C LYS A 7 -4.181 5.032 -2.213 1.00 0.00 C ATOM 82 O LYS A 7 -3.030 4.931 -2.627 1.00 0.00 O ATOM 83 CB LYS A 7 -5.958 5.496 -3.926 1.00 0.00 C ATOM 84 CG LYS A 7 -4.988 6.016 -4.978 1.00 0.00 C ATOM 85 CD LYS A 7 -4.538 4.905 -5.931 1.00 0.00 C ATOM 86 CE LYS A 7 -3.460 5.391 -6.898 1.00 0.00 C ATOM 87 NZ LYS A 7 -3.890 6.591 -7.665 1.00 0.00 N ATOM 0 H LYS A 7 -7.244 4.393 -2.113 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.978 3.621 -3.615 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.828 5.069 -4.425 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -6.314 6.334 -3.326 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.463 6.814 -5.548 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.117 6.450 -4.487 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.156 4.063 -5.354 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -5.396 4.541 -6.496 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -2.553 5.625 -6.340 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -3.209 4.589 -7.592 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -3.195 6.793 -8.412 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -4.819 6.413 -8.096 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -3.957 7.407 -7.024 1.00 0.00 H new ATOM 101 N TYR A 8 -4.489 5.640 -1.072 1.00 0.00 N ATOM 102 CA TYR A 8 -3.465 6.177 -0.184 1.00 0.00 C ATOM 103 C TYR A 8 -2.572 5.051 0.330 1.00 0.00 C ATOM 104 O TYR A 8 -1.349 5.192 0.401 1.00 0.00 O ATOM 105 CB TYR A 8 -4.118 6.911 0.992 1.00 0.00 C ATOM 106 CG TYR A 8 -3.141 7.609 1.908 1.00 0.00 C ATOM 107 CD1 TYR A 8 -2.683 8.885 1.620 1.00 0.00 C ATOM 108 CD2 TYR A 8 -2.689 6.996 3.070 1.00 0.00 C ATOM 109 CE1 TYR A 8 -1.800 9.532 2.462 1.00 0.00 C ATOM 110 CE2 TYR A 8 -1.804 7.636 3.916 1.00 0.00 C ATOM 111 CZ TYR A 8 -1.363 8.904 3.608 1.00 0.00 C ATOM 112 OH TYR A 8 -0.485 9.548 4.450 1.00 0.00 O ATOM 0 H TYR A 8 -5.444 5.773 -0.740 1.00 0.00 H new ATOM 0 HA TYR A 8 -2.852 6.884 -0.743 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.821 7.647 0.601 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.697 6.195 1.575 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -3.022 9.381 0.723 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -3.035 6.003 3.316 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -1.453 10.527 2.223 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -1.460 7.145 4.814 1.00 0.00 H new ATOM 0 HH TYR A 8 -0.278 8.968 5.212 1.00 0.00 H new ATOM 122 N CYS A 9 -3.192 3.928 0.675 1.00 0.00 N ATOM 123 CA CYS A 9 -2.458 2.771 1.175 1.00 0.00 C ATOM 124 C CYS A 9 -1.501 2.252 0.103 1.00 0.00 C ATOM 125 O CYS A 9 -0.307 2.080 0.360 1.00 0.00 O ATOM 126 CB CYS A 9 -3.424 1.660 1.623 1.00 0.00 C ATOM 127 SG CYS A 9 -2.624 0.289 2.527 1.00 0.00 S ATOM 0 H CYS A 9 -4.202 3.794 0.618 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.876 3.080 2.043 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.194 2.098 2.258 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.927 1.256 0.745 1.00 0.00 H new ATOM 132 N TYR A 10 -2.023 2.042 -1.103 1.00 0.00 N ATOM 133 CA TYR A 10 -1.216 1.541 -2.214 1.00 0.00 C ATOM 134 C TYR A 10 -0.189 2.574 -2.670 1.00 0.00 C ATOM 135 O TYR A 10 0.894 2.220 -3.130 1.00 0.00 O ATOM 136 CB TYR A 10 -2.101 1.136 -3.399 1.00 0.00 C ATOM 137 CG TYR A 10 -2.837 -0.167 -3.199 1.00 0.00 C ATOM 138 CD1 TYR A 10 -2.184 -1.377 -3.379 1.00 0.00 C ATOM 139 CD2 TYR A 10 -4.181 -0.193 -2.844 1.00 0.00 C ATOM 140 CE1 TYR A 10 -2.843 -2.576 -3.212 1.00 0.00 C ATOM 141 CE2 TYR A 10 -4.848 -1.388 -2.674 1.00 0.00 C ATOM 142 CZ TYR A 10 -4.175 -2.577 -2.860 1.00 0.00 C ATOM 143 OH TYR A 10 -4.839 -3.771 -2.694 1.00 0.00 O ATOM 0 H TYR A 10 -3.001 2.211 -1.336 1.00 0.00 H new ATOM 0 HA TYR A 10 -0.684 0.661 -1.851 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -2.828 1.927 -3.584 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -1.481 1.058 -4.292 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -1.140 -1.380 -3.655 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -4.711 0.737 -2.699 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -2.318 -3.509 -3.356 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -5.892 -1.393 -2.397 1.00 0.00 H new ATOM 0 HH TYR A 10 -5.771 -3.595 -2.445 1.00 0.00 H new ATOM 153 N GLU A 11 -0.525 3.849 -2.559 1.00 0.00 N ATOM 154 CA GLU A 11 0.410 4.897 -2.932 1.00 0.00 C ATOM 155 C GLU A 11 1.578 4.940 -1.947 1.00 0.00 C ATOM 156 O GLU A 11 2.735 4.836 -2.345 1.00 0.00 O ATOM 157 CB GLU A 11 -0.291 6.266 -3.002 1.00 0.00 C ATOM 158 CG GLU A 11 0.601 7.391 -3.502 1.00 0.00 C ATOM 159 CD GLU A 11 -0.094 8.736 -3.464 1.00 0.00 C ATOM 160 OE1 GLU A 11 -0.860 9.044 -4.400 1.00 0.00 O ATOM 161 OE2 GLU A 11 0.126 9.501 -2.500 1.00 0.00 O ATOM 0 H GLU A 11 -1.427 4.180 -2.218 1.00 0.00 H new ATOM 0 HA GLU A 11 0.798 4.669 -3.925 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.159 6.186 -3.657 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.663 6.524 -2.010 1.00 0.00 H new ATOM 0 HG2 GLU A 11 1.504 7.434 -2.893 1.00 0.00 H new ATOM 0 HG3 GLU A 11 0.915 7.176 -4.523 1.00 0.00 H new ATOM 168 N GLN A 12 1.271 5.029 -0.657 1.00 0.00 N ATOM 169 CA GLN A 12 2.295 5.248 0.354 1.00 0.00 C ATOM 170 C GLN A 12 3.118 4.001 0.638 1.00 0.00 C ATOM 171 O GLN A 12 4.241 4.110 1.120 1.00 0.00 O ATOM 172 CB GLN A 12 1.651 5.751 1.647 1.00 0.00 C ATOM 173 CG GLN A 12 1.100 7.155 1.531 1.00 0.00 C ATOM 174 CD GLN A 12 2.120 8.221 1.886 1.00 0.00 C ATOM 175 OE1 GLN A 12 3.390 7.933 1.668 1.00 0.00 O flip ATOM 176 NE2 GLN A 12 1.766 9.295 2.364 1.00 0.00 N flip ATOM 0 H GLN A 12 0.323 4.953 -0.289 1.00 0.00 H new ATOM 0 HA GLN A 12 2.978 6.000 -0.041 1.00 0.00 H new ATOM 0 HB2 GLN A 12 0.846 5.074 1.932 1.00 0.00 H new ATOM 0 HB3 GLN A 12 2.389 5.722 2.448 1.00 0.00 H new ATOM 0 HG2 GLN A 12 0.750 7.319 0.512 1.00 0.00 H new ATOM 0 HG3 GLN A 12 0.234 7.255 2.186 1.00 0.00 H new ATOM 0 HE21 GLN A 12 0.775 9.483 2.519 1.00 0.00 H new ATOM 0 HE22 GLN A 12 2.462 10.000 2.607 1.00 0.00 H new ATOM 185 N CYS A 13 2.580 2.826 0.330 1.00 0.00 N ATOM 186 CA CYS A 13 3.253 1.577 0.679 1.00 0.00 C ATOM 187 C CYS A 13 4.649 1.519 0.052 1.00 0.00 C ATOM 188 O CYS A 13 5.648 1.392 0.761 1.00 0.00 O ATOM 189 CB CYS A 13 2.405 0.360 0.258 1.00 0.00 C ATOM 190 SG CYS A 13 2.219 0.140 -1.542 1.00 0.00 S ATOM 0 H CYS A 13 1.690 2.710 -0.155 1.00 0.00 H new ATOM 0 HA CYS A 13 3.369 1.544 1.762 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.856 -0.540 0.675 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.414 0.455 0.702 1.00 0.00 H new ATOM 195 N ASN A 14 4.729 1.649 -1.265 1.00 0.00 N ATOM 196 CA ASN A 14 6.020 1.638 -1.946 1.00 0.00 C ATOM 197 C ASN A 14 6.774 2.951 -1.752 1.00 0.00 C ATOM 198 O ASN A 14 8.003 2.973 -1.791 1.00 0.00 O ATOM 199 CB ASN A 14 5.875 1.280 -3.437 1.00 0.00 C ATOM 200 CG ASN A 14 4.838 2.097 -4.201 1.00 0.00 C ATOM 201 OD1 ASN A 14 4.765 3.400 -3.965 1.00 0.00 O flip ATOM 202 ND2 ASN A 14 4.127 1.555 -5.045 1.00 0.00 N flip ATOM 0 H ASN A 14 3.924 1.763 -1.881 1.00 0.00 H new ATOM 0 HA ASN A 14 6.619 0.853 -1.484 1.00 0.00 H new ATOM 0 HB2 ASN A 14 6.843 1.407 -3.921 1.00 0.00 H new ATOM 0 HB3 ASN A 14 5.615 0.225 -3.518 1.00 0.00 H new ATOM 0 HD21 ASN A 14 4.203 0.551 -5.207 1.00 0.00 H new ATOM 0 HD22 ASN A 14 3.461 2.110 -5.583 1.00 0.00 H new ATOM 209 N VAL A 15 6.040 4.043 -1.538 1.00 0.00 N ATOM 210 CA VAL A 15 6.665 5.338 -1.281 1.00 0.00 C ATOM 211 C VAL A 15 7.506 5.274 -0.013 1.00 0.00 C ATOM 212 O VAL A 15 8.616 5.809 0.033 1.00 0.00 O ATOM 213 CB VAL A 15 5.626 6.479 -1.152 1.00 0.00 C ATOM 214 CG1 VAL A 15 6.273 7.752 -0.621 1.00 0.00 C ATOM 215 CG2 VAL A 15 4.962 6.762 -2.493 1.00 0.00 C ATOM 0 H VAL A 15 5.020 4.056 -1.538 1.00 0.00 H new ATOM 0 HA VAL A 15 7.299 5.560 -2.139 1.00 0.00 H new ATOM 0 HB VAL A 15 4.866 6.151 -0.443 1.00 0.00 H new ATOM 0 HG11 VAL A 15 5.520 8.536 -0.541 1.00 0.00 H new ATOM 0 HG12 VAL A 15 6.703 7.559 0.362 1.00 0.00 H new ATOM 0 HG13 VAL A 15 7.060 8.073 -1.304 1.00 0.00 H new ATOM 0 HG21 VAL A 15 4.236 7.567 -2.377 1.00 0.00 H new ATOM 0 HG22 VAL A 15 5.719 7.058 -3.219 1.00 0.00 H new ATOM 0 HG23 VAL A 15 4.454 5.864 -2.844 1.00 0.00 H new ATOM 225 N ASN A 16 6.978 4.610 1.012 1.00 0.00 N ATOM 226 CA ASN A 16 7.710 4.462 2.260 1.00 0.00 C ATOM 227 C ASN A 16 8.842 3.463 2.083 1.00 0.00 C ATOM 228 O ASN A 16 10.002 3.856 1.948 1.00 0.00 O ATOM 229 CB ASN A 16 6.780 3.990 3.388 1.00 0.00 C ATOM 230 CG ASN A 16 5.656 4.975 3.678 1.00 0.00 C ATOM 231 OD1 ASN A 16 5.794 6.173 3.433 1.00 0.00 O ATOM 232 ND2 ASN A 16 4.546 4.489 4.227 1.00 0.00 N ATOM 0 H ASN A 16 6.057 4.172 1.001 1.00 0.00 H new ATOM 0 HA ASN A 16 8.120 5.435 2.531 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.351 3.025 3.119 1.00 0.00 H new ATOM 0 HB3 ASN A 16 7.365 3.837 4.295 1.00 0.00 H new ATOM 0 HD21 ASN A 16 3.775 5.115 4.459 1.00 0.00 H new ATOM 0 HD22 ASN A 16 4.466 3.490 4.416 1.00 0.00 H new ATOM 239 N LYS A 17 8.490 2.177 2.044 1.00 0.00 N ATOM 240 CA LYS A 17 9.441 1.107 1.761 1.00 0.00 C ATOM 241 C LYS A 17 8.761 -0.253 1.920 1.00 0.00 C ATOM 242 O LYS A 17 8.833 -0.848 2.999 1.00 0.00 O ATOM 243 CB LYS A 17 10.646 1.187 2.709 1.00 0.00 C ATOM 244 CG LYS A 17 11.736 0.167 2.414 1.00 0.00 C ATOM 245 CD LYS A 17 12.884 0.304 3.410 1.00 0.00 C ATOM 246 CE LYS A 17 13.891 -0.827 3.265 1.00 0.00 C ATOM 247 NZ LYS A 17 14.955 -0.757 4.300 1.00 0.00 N ATOM 0 H LYS A 17 7.538 1.851 2.208 1.00 0.00 H new ATOM 0 HA LYS A 17 9.790 1.224 0.735 1.00 0.00 H new ATOM 0 HB2 LYS A 17 11.074 2.188 2.652 1.00 0.00 H new ATOM 0 HB3 LYS A 17 10.299 1.047 3.733 1.00 0.00 H new ATOM 0 HG2 LYS A 17 11.322 -0.840 2.464 1.00 0.00 H new ATOM 0 HG3 LYS A 17 12.109 0.308 1.400 1.00 0.00 H new ATOM 0 HD2 LYS A 17 13.386 1.260 3.258 1.00 0.00 H new ATOM 0 HD3 LYS A 17 12.487 0.310 4.425 1.00 0.00 H new ATOM 0 HE2 LYS A 17 13.375 -1.784 3.339 1.00 0.00 H new ATOM 0 HE3 LYS A 17 14.344 -0.785 2.275 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 15.621 -1.545 4.167 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 15.464 0.146 4.214 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 14.525 -0.823 5.245 1.00 0.00 H new ATOM 261 N VAL A 18 8.093 -0.754 0.878 1.00 0.00 N ATOM 262 CA VAL A 18 7.524 -2.101 0.930 1.00 0.00 C ATOM 263 C VAL A 18 7.491 -2.704 -0.478 1.00 0.00 C ATOM 264 O VAL A 18 7.281 -1.988 -1.464 1.00 0.00 O ATOM 265 CB VAL A 18 6.077 -2.161 1.537 1.00 0.00 C ATOM 266 CG1 VAL A 18 5.851 -1.111 2.622 1.00 0.00 C ATOM 267 CG2 VAL A 18 5.016 -2.065 0.454 1.00 0.00 C ATOM 0 H VAL A 18 7.935 -0.256 0.002 1.00 0.00 H new ATOM 0 HA VAL A 18 8.172 -2.673 1.594 1.00 0.00 H new ATOM 0 HB VAL A 18 5.984 -3.135 2.017 1.00 0.00 H new ATOM 0 HG11 VAL A 18 4.835 -1.198 3.006 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.561 -1.268 3.434 1.00 0.00 H new ATOM 0 HG13 VAL A 18 5.996 -0.116 2.201 1.00 0.00 H new ATOM 0 HG21 VAL A 18 4.027 -2.110 0.909 1.00 0.00 H new ATOM 0 HG22 VAL A 18 5.127 -1.122 -0.081 1.00 0.00 H new ATOM 0 HG23 VAL A 18 5.132 -2.894 -0.244 1.00 0.00 H new ATOM 277 N PRO A 19 7.743 -4.017 -0.590 1.00 0.00 N ATOM 278 CA PRO A 19 7.554 -4.764 -1.837 1.00 0.00 C ATOM 279 C PRO A 19 6.075 -4.883 -2.209 1.00 0.00 C ATOM 280 O PRO A 19 5.214 -4.806 -1.327 1.00 0.00 O ATOM 281 CB PRO A 19 8.125 -6.157 -1.532 1.00 0.00 C ATOM 282 CG PRO A 19 8.904 -6.006 -0.271 1.00 0.00 C ATOM 283 CD PRO A 19 8.267 -4.871 0.479 1.00 0.00 C ATOM 0 HA PRO A 19 8.040 -4.269 -2.677 1.00 0.00 H new ATOM 0 HB2 PRO A 19 7.327 -6.890 -1.414 1.00 0.00 H new ATOM 0 HB3 PRO A 19 8.761 -6.506 -2.346 1.00 0.00 H new ATOM 0 HG2 PRO A 19 8.878 -6.924 0.316 1.00 0.00 H new ATOM 0 HG3 PRO A 19 9.952 -5.793 -0.483 1.00 0.00 H new ATOM 0 HD2 PRO A 19 7.474 -5.220 1.141 1.00 0.00 H new ATOM 0 HD3 PRO A 19 8.990 -4.342 1.099 1.00 0.00 H new ATOM 291 N PHE A 20 5.774 -5.063 -3.495 1.00 0.00 N ATOM 292 CA PHE A 20 4.383 -5.150 -3.951 1.00 0.00 C ATOM 293 C PHE A 20 3.593 -6.178 -3.141 1.00 0.00 C ATOM 294 O PHE A 20 2.463 -5.910 -2.727 1.00 0.00 O ATOM 295 CB PHE A 20 4.307 -5.497 -5.444 1.00 0.00 C ATOM 296 CG PHE A 20 2.899 -5.494 -5.977 1.00 0.00 C ATOM 297 CD1 PHE A 20 2.319 -4.316 -6.417 1.00 0.00 C ATOM 298 CD2 PHE A 20 2.156 -6.664 -6.031 1.00 0.00 C ATOM 299 CE1 PHE A 20 1.023 -4.306 -6.901 1.00 0.00 C ATOM 300 CE2 PHE A 20 0.862 -6.658 -6.513 1.00 0.00 C ATOM 301 CZ PHE A 20 0.295 -5.478 -6.949 1.00 0.00 C ATOM 0 H PHE A 20 6.468 -5.151 -4.237 1.00 0.00 H new ATOM 0 HA PHE A 20 3.936 -4.168 -3.797 1.00 0.00 H new ATOM 0 HB2 PHE A 20 4.905 -4.782 -6.009 1.00 0.00 H new ATOM 0 HB3 PHE A 20 4.749 -6.480 -5.606 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.884 -3.396 -6.382 1.00 0.00 H new ATOM 0 HD2 PHE A 20 2.595 -7.591 -5.692 1.00 0.00 H new ATOM 0 HE1 PHE A 20 0.581 -3.381 -7.241 1.00 0.00 H new ATOM 0 HE2 PHE A 20 0.294 -7.576 -6.549 1.00 0.00 H new ATOM 0 HZ PHE A 20 -0.717 -5.471 -7.327 1.00 0.00 H new ATOM 311 N ASP A 21 4.195 -7.341 -2.895 1.00 0.00 N ATOM 312 CA ASP A 21 3.523 -8.407 -2.155 1.00 0.00 C ATOM 313 C ASP A 21 3.111 -7.938 -0.763 1.00 0.00 C ATOM 314 O ASP A 21 2.021 -8.263 -0.293 1.00 0.00 O ATOM 315 CB ASP A 21 4.396 -9.668 -2.057 1.00 0.00 C ATOM 316 CG ASP A 21 5.753 -9.427 -1.426 1.00 0.00 C ATOM 317 OD1 ASP A 21 6.729 -9.209 -2.176 1.00 0.00 O ATOM 318 OD2 ASP A 21 5.854 -9.472 -0.184 1.00 0.00 O ATOM 0 H ASP A 21 5.143 -7.568 -3.196 1.00 0.00 H new ATOM 0 HA ASP A 21 2.623 -8.664 -2.713 1.00 0.00 H new ATOM 0 HB2 ASP A 21 3.865 -10.422 -1.476 1.00 0.00 H new ATOM 0 HB3 ASP A 21 4.539 -10.078 -3.057 1.00 0.00 H new ATOM 323 N GLN A 22 3.972 -7.164 -0.116 1.00 0.00 N ATOM 324 CA GLN A 22 3.654 -6.601 1.187 1.00 0.00 C ATOM 325 C GLN A 22 2.583 -5.520 1.056 1.00 0.00 C ATOM 326 O GLN A 22 1.713 -5.390 1.917 1.00 0.00 O ATOM 327 CB GLN A 22 4.905 -6.021 1.848 1.00 0.00 C ATOM 328 CG GLN A 22 4.640 -5.405 3.213 1.00 0.00 C ATOM 329 CD GLN A 22 5.881 -4.792 3.832 1.00 0.00 C ATOM 330 OE1 GLN A 22 7.036 -5.372 3.547 1.00 0.00 O flip ATOM 331 NE2 GLN A 22 5.802 -3.814 4.574 1.00 0.00 N flip ATOM 0 H GLN A 22 4.894 -6.913 -0.472 1.00 0.00 H new ATOM 0 HA GLN A 22 3.269 -7.403 1.817 1.00 0.00 H new ATOM 0 HB2 GLN A 22 5.650 -6.810 1.953 1.00 0.00 H new ATOM 0 HB3 GLN A 22 5.334 -5.263 1.193 1.00 0.00 H new ATOM 0 HG2 GLN A 22 3.871 -4.639 3.118 1.00 0.00 H new ATOM 0 HG3 GLN A 22 4.246 -6.170 3.882 1.00 0.00 H new ATOM 0 HE21 GLN A 22 4.893 -3.395 4.770 1.00 0.00 H new ATOM 0 HE22 GLN A 22 6.645 -3.423 4.993 1.00 0.00 H new ATOM 340 N CYS A 23 2.645 -4.748 -0.022 1.00 0.00 N ATOM 341 CA CYS A 23 1.632 -3.720 -0.267 1.00 0.00 C ATOM 342 C CYS A 23 0.270 -4.379 -0.414 1.00 0.00 C ATOM 343 O CYS A 23 -0.716 -3.942 0.184 1.00 0.00 O ATOM 344 CB CYS A 23 1.954 -2.883 -1.518 1.00 0.00 C ATOM 345 SG CYS A 23 0.910 -1.402 -1.706 1.00 0.00 S ATOM 0 H CYS A 23 3.373 -4.809 -0.733 1.00 0.00 H new ATOM 0 HA CYS A 23 1.626 -3.040 0.585 1.00 0.00 H new ATOM 0 HB2 CYS A 23 2.999 -2.576 -1.478 1.00 0.00 H new ATOM 0 HB3 CYS A 23 1.840 -3.510 -2.402 1.00 0.00 H new ATOM 350 N TYR A 24 0.233 -5.459 -1.182 1.00 0.00 N ATOM 351 CA TYR A 24 -0.988 -6.215 -1.379 1.00 0.00 C ATOM 352 C TYR A 24 -1.459 -6.833 -0.065 1.00 0.00 C ATOM 353 O TYR A 24 -2.646 -6.817 0.239 1.00 0.00 O ATOM 354 CB TYR A 24 -0.779 -7.307 -2.439 1.00 0.00 C ATOM 355 CG TYR A 24 -2.031 -8.087 -2.755 1.00 0.00 C ATOM 356 CD1 TYR A 24 -2.291 -9.298 -2.128 1.00 0.00 C ATOM 357 CD2 TYR A 24 -2.954 -7.610 -3.673 1.00 0.00 C ATOM 358 CE1 TYR A 24 -3.436 -10.013 -2.409 1.00 0.00 C ATOM 359 CE2 TYR A 24 -4.103 -8.319 -3.960 1.00 0.00 C ATOM 360 CZ TYR A 24 -4.340 -9.521 -3.325 1.00 0.00 C ATOM 361 OH TYR A 24 -5.486 -10.230 -3.605 1.00 0.00 O ATOM 0 H TYR A 24 1.042 -5.830 -1.680 1.00 0.00 H new ATOM 0 HA TYR A 24 -1.759 -5.531 -1.732 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -0.406 -6.847 -3.354 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -0.009 -7.996 -2.092 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -1.585 -9.686 -1.409 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -2.771 -6.669 -4.171 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -3.623 -10.954 -1.913 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -4.813 -7.935 -4.678 1.00 0.00 H new ATOM 0 HH TYR A 24 -6.016 -9.745 -4.271 1.00 0.00 H new ATOM 371 N GLN A 25 -0.524 -7.339 0.735 1.00 0.00 N ATOM 372 CA GLN A 25 -0.888 -8.075 1.949 1.00 0.00 C ATOM 373 C GLN A 25 -1.498 -7.136 2.989 1.00 0.00 C ATOM 374 O GLN A 25 -2.307 -7.551 3.819 1.00 0.00 O ATOM 375 CB GLN A 25 0.328 -8.822 2.546 1.00 0.00 C ATOM 376 CG GLN A 25 1.189 -7.983 3.490 1.00 0.00 C ATOM 377 CD GLN A 25 2.333 -8.777 4.085 1.00 0.00 C ATOM 378 OE1 GLN A 25 3.431 -8.828 3.526 1.00 0.00 O ATOM 379 NE2 GLN A 25 2.092 -9.395 5.230 1.00 0.00 N ATOM 0 H GLN A 25 0.479 -7.256 0.571 1.00 0.00 H new ATOM 0 HA GLN A 25 -1.634 -8.819 1.669 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -0.030 -9.699 3.085 1.00 0.00 H new ATOM 0 HB3 GLN A 25 0.953 -9.183 1.729 1.00 0.00 H new ATOM 0 HG2 GLN A 25 1.588 -7.126 2.948 1.00 0.00 H new ATOM 0 HG3 GLN A 25 0.566 -7.590 4.294 1.00 0.00 H new ATOM 0 HE21 GLN A 25 1.170 -9.329 5.661 1.00 0.00 H new ATOM 0 HE22 GLN A 25 2.828 -9.938 5.681 1.00 0.00 H new ATOM 388 N MET A 26 -1.104 -5.871 2.942 1.00 0.00 N ATOM 389 CA MET A 26 -1.617 -4.883 3.876 1.00 0.00 C ATOM 390 C MET A 26 -2.862 -4.181 3.333 1.00 0.00 C ATOM 391 O MET A 26 -3.883 -4.096 4.017 1.00 0.00 O ATOM 392 CB MET A 26 -0.526 -3.855 4.203 1.00 0.00 C ATOM 393 CG MET A 26 -1.031 -2.620 4.946 1.00 0.00 C ATOM 394 SD MET A 26 0.281 -1.425 5.292 1.00 0.00 S ATOM 395 CE MET A 26 0.956 -1.141 3.654 1.00 0.00 C ATOM 0 H MET A 26 -0.431 -5.507 2.267 1.00 0.00 H new ATOM 0 HA MET A 26 -1.907 -5.405 4.788 1.00 0.00 H new ATOM 0 HB2 MET A 26 0.244 -4.338 4.805 1.00 0.00 H new ATOM 0 HB3 MET A 26 -0.052 -3.538 3.274 1.00 0.00 H new ATOM 0 HG2 MET A 26 -1.808 -2.138 4.353 1.00 0.00 H new ATOM 0 HG3 MET A 26 -1.491 -2.929 5.884 1.00 0.00 H new ATOM 0 HE1 MET A 26 1.253 -0.097 3.559 1.00 0.00 H new ATOM 0 HE2 MET A 26 1.825 -1.781 3.503 1.00 0.00 H new ATOM 0 HE3 MET A 26 0.200 -1.373 2.904 1.00 0.00 H new ATOM 405 N CYS A 27 -2.783 -3.684 2.105 1.00 0.00 N ATOM 406 CA CYS A 27 -3.840 -2.832 1.564 1.00 0.00 C ATOM 407 C CYS A 27 -5.017 -3.627 0.991 1.00 0.00 C ATOM 408 O CYS A 27 -6.140 -3.121 0.961 1.00 0.00 O ATOM 409 CB CYS A 27 -3.272 -1.890 0.500 1.00 0.00 C ATOM 410 SG CYS A 27 -1.850 -0.900 1.072 1.00 0.00 S ATOM 0 H CYS A 27 -2.005 -3.853 1.467 1.00 0.00 H new ATOM 0 HA CYS A 27 -4.230 -2.251 2.400 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.968 -2.477 -0.366 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -4.061 -1.216 0.167 1.00 0.00 H new ATOM 415 N SER A 28 -4.786 -4.859 0.541 1.00 0.00 N ATOM 416 CA SER A 28 -5.876 -5.653 -0.037 1.00 0.00 C ATOM 417 C SER A 28 -6.977 -5.952 0.994 1.00 0.00 C ATOM 418 O SER A 28 -8.150 -5.746 0.693 1.00 0.00 O ATOM 419 CB SER A 28 -5.383 -6.946 -0.704 1.00 0.00 C ATOM 420 OG SER A 28 -6.447 -7.611 -1.364 1.00 0.00 O ATOM 0 H SER A 28 -3.878 -5.323 0.562 1.00 0.00 H new ATOM 0 HA SER A 28 -6.310 -5.035 -0.823 1.00 0.00 H new ATOM 0 HB2 SER A 28 -4.594 -6.713 -1.420 1.00 0.00 H new ATOM 0 HB3 SER A 28 -4.947 -7.605 0.047 1.00 0.00 H new ATOM 0 HG SER A 28 -6.082 -8.235 -2.026 1.00 0.00 H new ATOM 426 N PRO A 29 -6.646 -6.441 2.217 1.00 0.00 N ATOM 427 CA PRO A 29 -7.652 -6.643 3.276 1.00 0.00 C ATOM 428 C PRO A 29 -8.487 -5.389 3.552 1.00 0.00 C ATOM 429 O PRO A 29 -9.634 -5.473 3.990 1.00 0.00 O ATOM 430 CB PRO A 29 -6.807 -7.002 4.499 1.00 0.00 C ATOM 431 CG PRO A 29 -5.602 -7.660 3.923 1.00 0.00 C ATOM 432 CD PRO A 29 -5.307 -6.899 2.655 1.00 0.00 C ATOM 0 HA PRO A 29 -8.381 -7.405 2.999 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -6.541 -6.115 5.075 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -7.343 -7.670 5.173 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -4.760 -7.616 4.614 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -5.789 -8.714 3.716 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -4.634 -6.061 2.835 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -4.833 -7.533 1.906 1.00 0.00 H new ATOM 440 N LEU A 30 -7.897 -4.234 3.295 1.00 0.00 N ATOM 441 CA LEU A 30 -8.585 -2.957 3.434 1.00 0.00 C ATOM 442 C LEU A 30 -9.534 -2.778 2.254 1.00 0.00 C ATOM 443 O LEU A 30 -10.753 -2.716 2.416 1.00 0.00 O ATOM 444 CB LEU A 30 -7.544 -1.816 3.458 1.00 0.00 C ATOM 445 CG LEU A 30 -8.010 -0.439 3.979 1.00 0.00 C ATOM 446 CD1 LEU A 30 -6.875 0.570 3.850 1.00 0.00 C ATOM 447 CD2 LEU A 30 -9.237 0.073 3.234 1.00 0.00 C ATOM 0 H LEU A 30 -6.929 -4.153 2.984 1.00 0.00 H new ATOM 0 HA LEU A 30 -9.155 -2.935 4.363 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -6.703 -2.141 4.070 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -7.167 -1.682 2.444 1.00 0.00 H new ATOM 0 HG LEU A 30 -8.287 -0.561 5.026 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -7.207 1.541 4.219 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -6.020 0.233 4.436 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -6.585 0.659 2.803 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -9.527 1.044 3.635 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -9.003 0.174 2.174 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -10.059 -0.632 3.359 1.00 0.00 H new ATOM 459 N GLU A 31 -8.942 -2.725 1.072 1.00 0.00 N ATOM 460 CA GLU A 31 -9.664 -2.439 -0.169 1.00 0.00 C ATOM 461 C GLU A 31 -10.759 -3.475 -0.425 1.00 0.00 C ATOM 462 O GLU A 31 -11.859 -3.140 -0.866 1.00 0.00 O ATOM 463 CB GLU A 31 -8.656 -2.381 -1.335 1.00 0.00 C ATOM 464 CG GLU A 31 -9.233 -1.926 -2.678 1.00 0.00 C ATOM 465 CD GLU A 31 -9.882 -3.050 -3.454 1.00 0.00 C ATOM 466 OE1 GLU A 31 -11.115 -3.017 -3.636 1.00 0.00 O ATOM 467 OE2 GLU A 31 -9.159 -3.968 -3.892 1.00 0.00 O ATOM 0 H GLU A 31 -7.942 -2.879 0.940 1.00 0.00 H new ATOM 0 HA GLU A 31 -10.162 -1.473 -0.081 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -7.846 -1.706 -1.059 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -8.217 -3.370 -1.464 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -9.968 -1.140 -2.504 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -8.436 -1.489 -3.280 1.00 0.00 H new ATOM 474 N ARG A 32 -10.467 -4.727 -0.126 1.00 0.00 N ATOM 475 CA ARG A 32 -11.434 -5.796 -0.328 1.00 0.00 C ATOM 476 C ARG A 32 -12.033 -6.227 1.002 1.00 0.00 C ATOM 477 O ARG A 32 -11.386 -6.913 1.792 1.00 0.00 O ATOM 478 CB ARG A 32 -10.802 -7.011 -1.035 1.00 0.00 C ATOM 479 CG ARG A 32 -10.457 -6.785 -2.523 1.00 0.00 C ATOM 480 CD ARG A 32 -11.690 -6.544 -3.399 1.00 0.00 C ATOM 481 NE ARG A 32 -12.392 -5.312 -3.044 1.00 0.00 N ATOM 482 CZ ARG A 32 -13.712 -5.208 -2.900 1.00 0.00 C ATOM 483 NH1 ARG A 32 -14.501 -6.251 -3.130 1.00 0.00 N ATOM 484 NH2 ARG A 32 -14.238 -4.048 -2.527 1.00 0.00 N ATOM 0 H ARG A 32 -9.572 -5.031 0.257 1.00 0.00 H new ATOM 0 HA ARG A 32 -12.223 -5.405 -0.971 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -9.892 -7.290 -0.504 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -11.487 -7.855 -0.959 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -9.786 -5.930 -2.608 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -9.916 -7.653 -2.900 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -11.386 -6.498 -4.445 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -12.372 -7.389 -3.302 1.00 0.00 H new ATOM 0 HE ARG A 32 -11.831 -4.473 -2.896 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -14.097 -7.142 -3.420 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -15.511 -6.161 -3.017 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -13.632 -3.246 -2.353 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -15.248 -3.959 -2.414 1.00 0.00 H new ATOM 498 N SER A 33 -13.264 -5.809 1.248 1.00 0.00 N ATOM 499 CA SER A 33 -13.966 -6.178 2.468 1.00 0.00 C ATOM 500 C SER A 33 -15.411 -6.546 2.151 1.00 0.00 C ATOM 501 CB SER A 33 -13.912 -5.031 3.485 1.00 0.00 C ATOM 502 OG SER A 33 -12.567 -4.677 3.781 1.00 0.00 O ATOM 0 H SER A 33 -13.800 -5.212 0.618 1.00 0.00 H new ATOM 0 HA SER A 33 -13.474 -7.047 2.906 1.00 0.00 H new ATOM 0 HB2 SER A 33 -14.442 -4.164 3.090 1.00 0.00 H new ATOM 0 HB3 SER A 33 -14.424 -5.327 4.401 1.00 0.00 H new ATOM 0 HG SER A 33 -12.253 -4.014 3.131 1.00 0.00 H new TER 508 SER A 33