USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 247 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 11 SER OG : rot 180:sc=-0.00415 USER MOD Set 1.2: A 14 THR OG1 : rot -50:sc= 0.0815 USER MOD Single : A 8 GLN : amide:sc= -0.241 K(o=-0.24,f=-2.3!) USER MOD Single : A 13 ASN : amide:sc= -2.88 K(o=-2.9,f=-4.1!) USER MOD Single : A 15 GLN : amide:sc= -0.273 K(o=-0.27,f=-2.2!) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= -1.93 X(o=-1.9,f=-2.1) USER MOD Single : A 28 ASN : amide:sc= -0.0782 K(o=-0.078,f=-15!) USER MOD Single : A 30 ASN : amide:sc= -0.0466 K(o=-0.047,f=-1.8!) USER MOD Single : A 32 HIS : no HD1:sc= -0.115 X(o=-0.12,f=0) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 21 N CYS A 3 -1.584 -9.282 3.423 1.00 0.00 N ATOM 22 CA CYS A 3 -1.444 -8.257 2.398 1.00 0.00 C ATOM 23 C CYS A 3 -2.092 -6.953 2.846 1.00 0.00 C ATOM 24 O CYS A 3 -2.824 -6.919 3.836 1.00 0.00 O ATOM 25 CB CYS A 3 -2.070 -8.728 1.081 1.00 0.00 C ATOM 26 SG CYS A 3 -3.842 -9.142 1.197 1.00 0.00 S ATOM 0 HA CYS A 3 -0.380 -8.079 2.240 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.940 -7.948 0.331 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.527 -9.604 0.727 1.00 0.00 H new ATOM 31 N VAL A 4 -1.822 -5.885 2.109 1.00 0.00 N ATOM 32 CA VAL A 4 -2.375 -4.579 2.420 1.00 0.00 C ATOM 33 C VAL A 4 -3.720 -4.381 1.713 1.00 0.00 C ATOM 34 O VAL A 4 -3.829 -4.625 0.517 1.00 0.00 O ATOM 35 CB VAL A 4 -1.399 -3.470 1.990 1.00 0.00 C ATOM 36 CG1 VAL A 4 -1.977 -2.089 2.261 1.00 0.00 C ATOM 37 CG2 VAL A 4 -0.067 -3.647 2.696 1.00 0.00 C ATOM 0 H VAL A 4 -1.219 -5.900 1.287 1.00 0.00 H new ATOM 0 HA VAL A 4 -2.530 -4.523 3.497 1.00 0.00 H new ATOM 0 HB VAL A 4 -1.240 -3.552 0.915 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -1.263 -1.328 1.946 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -2.906 -1.968 1.704 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -2.176 -1.981 3.327 1.00 0.00 H new ATOM 0 HG21 VAL A 4 0.617 -2.857 2.385 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -0.217 -3.594 3.774 1.00 0.00 H new ATOM 0 HG23 VAL A 4 0.356 -4.617 2.436 1.00 0.00 H new ATOM 47 N PRO A 5 -4.768 -3.925 2.427 1.00 0.00 N ATOM 48 CA PRO A 5 -6.079 -3.707 1.817 1.00 0.00 C ATOM 49 C PRO A 5 -6.050 -2.568 0.803 1.00 0.00 C ATOM 50 O PRO A 5 -5.453 -1.513 1.044 1.00 0.00 O ATOM 51 CB PRO A 5 -6.993 -3.351 3.000 1.00 0.00 C ATOM 52 CG PRO A 5 -6.218 -3.700 4.227 1.00 0.00 C ATOM 53 CD PRO A 5 -4.769 -3.580 3.858 1.00 0.00 C ATOM 0 HA PRO A 5 -6.418 -4.584 1.265 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -7.254 -2.293 2.989 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -7.928 -3.910 2.955 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -6.467 -3.028 5.048 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -6.452 -4.711 4.560 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -4.389 -2.573 4.032 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -4.146 -4.260 4.439 1.00 0.00 H new ATOM 61 N VAL A 6 -6.708 -2.775 -0.333 1.00 0.00 N ATOM 62 CA VAL A 6 -6.759 -1.764 -1.371 1.00 0.00 C ATOM 63 C VAL A 6 -7.364 -0.485 -0.821 1.00 0.00 C ATOM 64 O VAL A 6 -8.169 -0.518 0.109 1.00 0.00 O ATOM 65 CB VAL A 6 -7.558 -2.258 -2.592 1.00 0.00 C ATOM 66 CG1 VAL A 6 -7.650 -1.183 -3.664 1.00 0.00 C ATOM 67 CG2 VAL A 6 -6.911 -3.510 -3.151 1.00 0.00 C ATOM 0 H VAL A 6 -7.211 -3.634 -0.554 1.00 0.00 H new ATOM 0 HA VAL A 6 -5.740 -1.561 -1.701 1.00 0.00 H new ATOM 0 HB VAL A 6 -8.573 -2.489 -2.270 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -8.220 -1.563 -4.512 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -8.149 -0.304 -3.256 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.647 -0.911 -3.993 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.478 -3.858 -4.015 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -5.888 -3.287 -3.454 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.901 -4.287 -2.387 1.00 0.00 H new ATOM 77 N ASP A 7 -6.933 0.640 -1.375 1.00 0.00 N ATOM 78 CA ASP A 7 -7.380 1.945 -0.932 1.00 0.00 C ATOM 79 C ASP A 7 -6.760 2.299 0.422 1.00 0.00 C ATOM 80 O ASP A 7 -7.100 3.326 1.008 1.00 0.00 O ATOM 81 CB ASP A 7 -8.906 2.008 -0.854 1.00 0.00 C ATOM 82 CG ASP A 7 -9.571 1.528 -2.129 1.00 0.00 C ATOM 83 OD1 ASP A 7 -9.014 1.776 -3.219 1.00 0.00 O ATOM 84 OD2 ASP A 7 -10.649 0.903 -2.038 1.00 0.00 O ATOM 0 H ASP A 7 -6.264 0.669 -2.144 1.00 0.00 H new ATOM 0 HA ASP A 7 -7.048 2.678 -1.667 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -9.250 1.400 -0.017 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -9.215 3.033 -0.651 1.00 0.00 H new ATOM 89 N GLN A 8 -5.833 1.460 0.918 1.00 0.00 N ATOM 90 CA GLN A 8 -5.181 1.728 2.187 1.00 0.00 C ATOM 91 C GLN A 8 -3.689 1.979 1.977 1.00 0.00 C ATOM 92 O GLN A 8 -3.114 1.525 0.988 1.00 0.00 O ATOM 93 CB GLN A 8 -5.388 0.570 3.162 1.00 0.00 C ATOM 94 CG GLN A 8 -6.839 0.144 3.299 1.00 0.00 C ATOM 95 CD GLN A 8 -7.744 1.282 3.725 1.00 0.00 C ATOM 96 OE1 GLN A 8 -8.409 1.906 2.897 1.00 0.00 O ATOM 97 NE2 GLN A 8 -7.773 1.560 5.024 1.00 0.00 N ATOM 0 H GLN A 8 -5.529 0.603 0.456 1.00 0.00 H new ATOM 0 HA GLN A 8 -5.632 2.623 2.616 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -4.797 -0.284 2.830 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -5.009 0.859 4.142 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -7.188 -0.255 2.347 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -6.909 -0.663 4.028 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -7.205 1.017 5.675 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -8.363 2.317 5.371 1.00 0.00 H new ATOM 106 N PRO A 9 -3.039 2.719 2.895 1.00 0.00 N ATOM 107 CA PRO A 9 -1.614 3.028 2.775 1.00 0.00 C ATOM 108 C PRO A 9 -0.721 1.802 2.885 1.00 0.00 C ATOM 109 O PRO A 9 -0.967 0.901 3.688 1.00 0.00 O ATOM 110 CB PRO A 9 -1.342 3.983 3.936 1.00 0.00 C ATOM 111 CG PRO A 9 -2.449 3.749 4.908 1.00 0.00 C ATOM 112 CD PRO A 9 -3.640 3.322 4.100 1.00 0.00 C ATOM 0 HA PRO A 9 -1.390 3.449 1.795 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -0.371 3.783 4.390 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -1.328 5.019 3.598 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.175 2.981 5.631 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -2.668 4.655 5.473 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -4.257 2.606 4.642 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -4.280 4.168 3.849 1.00 0.00 H new ATOM 120 N CYS A 10 0.327 1.793 2.075 1.00 0.00 N ATOM 121 CA CYS A 10 1.289 0.700 2.068 1.00 0.00 C ATOM 122 C CYS A 10 2.713 1.238 2.143 1.00 0.00 C ATOM 123 O CYS A 10 2.929 2.447 2.232 1.00 0.00 O ATOM 124 CB CYS A 10 1.124 -0.153 0.810 1.00 0.00 C ATOM 125 SG CYS A 10 1.009 0.808 -0.733 1.00 0.00 S ATOM 0 H CYS A 10 0.534 2.537 1.409 1.00 0.00 H new ATOM 0 HA CYS A 10 1.100 0.079 2.943 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.968 -0.839 0.736 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.226 -0.763 0.913 1.00 0.00 H new ATOM 130 N SER A 11 3.679 0.331 2.106 1.00 0.00 N ATOM 131 CA SER A 11 5.085 0.705 2.169 1.00 0.00 C ATOM 132 C SER A 11 5.919 -0.165 1.234 1.00 0.00 C ATOM 133 O SER A 11 5.498 -1.253 0.840 1.00 0.00 O ATOM 134 CB SER A 11 5.603 0.579 3.602 1.00 0.00 C ATOM 135 OG SER A 11 4.538 0.634 4.535 1.00 0.00 O ATOM 0 H SER A 11 3.514 -0.673 2.032 1.00 0.00 H new ATOM 0 HA SER A 11 5.176 1.743 1.848 1.00 0.00 H new ATOM 0 HB2 SER A 11 6.142 -0.361 3.716 1.00 0.00 H new ATOM 0 HB3 SER A 11 6.313 1.380 3.807 1.00 0.00 H new ATOM 0 HG SER A 11 4.895 0.550 5.444 1.00 0.00 H new ATOM 141 N LEU A 12 7.106 0.321 0.882 1.00 0.00 N ATOM 142 CA LEU A 12 7.998 -0.416 -0.009 1.00 0.00 C ATOM 143 C LEU A 12 8.729 -1.544 0.726 1.00 0.00 C ATOM 144 O LEU A 12 9.297 -2.432 0.093 1.00 0.00 O ATOM 145 CB LEU A 12 9.014 0.528 -0.665 1.00 0.00 C ATOM 146 CG LEU A 12 9.624 1.592 0.252 1.00 0.00 C ATOM 147 CD1 LEU A 12 10.181 0.957 1.517 1.00 0.00 C ATOM 148 CD2 LEU A 12 10.711 2.358 -0.481 1.00 0.00 C ATOM 0 H LEU A 12 7.472 1.219 1.199 1.00 0.00 H new ATOM 0 HA LEU A 12 7.379 -0.866 -0.785 1.00 0.00 H new ATOM 0 HB2 LEU A 12 9.823 -0.072 -1.082 1.00 0.00 H new ATOM 0 HB3 LEU A 12 8.527 1.031 -1.500 1.00 0.00 H new ATOM 0 HG LEU A 12 8.838 2.291 0.539 1.00 0.00 H new ATOM 0 HD11 LEU A 12 10.610 1.731 2.154 1.00 0.00 H new ATOM 0 HD12 LEU A 12 9.379 0.449 2.053 1.00 0.00 H new ATOM 0 HD13 LEU A 12 10.954 0.236 1.252 1.00 0.00 H new ATOM 0 HD21 LEU A 12 11.136 3.111 0.183 1.00 0.00 H new ATOM 0 HD22 LEU A 12 11.494 1.668 -0.795 1.00 0.00 H new ATOM 0 HD23 LEU A 12 10.284 2.846 -1.357 1.00 0.00 H new ATOM 160 N ASN A 13 8.714 -1.509 2.060 1.00 0.00 N ATOM 161 CA ASN A 13 9.380 -2.536 2.855 1.00 0.00 C ATOM 162 C ASN A 13 8.373 -3.447 3.562 1.00 0.00 C ATOM 163 O ASN A 13 8.752 -4.240 4.424 1.00 0.00 O ATOM 164 CB ASN A 13 10.301 -1.887 3.891 1.00 0.00 C ATOM 165 CG ASN A 13 11.509 -1.224 3.258 1.00 0.00 C ATOM 166 OD1 ASN A 13 11.787 -0.050 3.504 1.00 0.00 O ATOM 167 ND2 ASN A 13 12.234 -1.974 2.436 1.00 0.00 N ATOM 0 H ASN A 13 8.250 -0.784 2.608 1.00 0.00 H new ATOM 0 HA ASN A 13 9.969 -3.148 2.172 1.00 0.00 H new ATOM 0 HB2 ASN A 13 9.739 -1.145 4.458 1.00 0.00 H new ATOM 0 HB3 ASN A 13 10.636 -2.644 4.600 1.00 0.00 H new ATOM 0 HD21 ASN A 13 13.058 -1.581 1.980 1.00 0.00 H new ATOM 0 HD22 ASN A 13 11.967 -2.943 2.261 1.00 0.00 H new ATOM 174 N THR A 14 7.092 -3.338 3.204 1.00 0.00 N ATOM 175 CA THR A 14 6.060 -4.161 3.822 1.00 0.00 C ATOM 176 C THR A 14 5.488 -5.162 2.823 1.00 0.00 C ATOM 177 O THR A 14 5.957 -5.263 1.689 1.00 0.00 O ATOM 178 CB THR A 14 4.939 -3.278 4.374 1.00 0.00 C ATOM 179 OG1 THR A 14 4.273 -2.598 3.324 1.00 0.00 O ATOM 180 CG2 THR A 14 5.426 -2.239 5.358 1.00 0.00 C ATOM 0 H THR A 14 6.750 -2.691 2.494 1.00 0.00 H new ATOM 0 HA THR A 14 6.516 -4.716 4.642 1.00 0.00 H new ATOM 0 HB THR A 14 4.265 -3.958 4.894 1.00 0.00 H new ATOM 0 HG1 THR A 14 4.933 -2.154 2.752 1.00 0.00 H new ATOM 0 HG21 THR A 14 4.581 -1.647 5.710 1.00 0.00 H new ATOM 0 HG22 THR A 14 5.901 -2.734 6.205 1.00 0.00 H new ATOM 0 HG23 THR A 14 6.148 -1.585 4.869 1.00 0.00 H new ATOM 188 N GLN A 15 4.472 -5.898 3.256 1.00 0.00 N ATOM 189 CA GLN A 15 3.829 -6.895 2.410 1.00 0.00 C ATOM 190 C GLN A 15 3.080 -6.230 1.253 1.00 0.00 C ATOM 191 O GLN A 15 2.689 -5.066 1.351 1.00 0.00 O ATOM 192 CB GLN A 15 2.862 -7.737 3.242 1.00 0.00 C ATOM 193 CG GLN A 15 3.461 -8.245 4.543 1.00 0.00 C ATOM 194 CD GLN A 15 2.983 -9.639 4.898 1.00 0.00 C ATOM 195 OE1 GLN A 15 2.593 -10.415 4.025 1.00 0.00 O ATOM 196 NE2 GLN A 15 3.011 -9.965 6.185 1.00 0.00 N ATOM 0 H GLN A 15 4.074 -5.822 4.192 1.00 0.00 H new ATOM 0 HA GLN A 15 4.602 -7.540 1.991 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.977 -7.142 3.467 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.531 -8.588 2.647 1.00 0.00 H new ATOM 0 HG2 GLN A 15 4.548 -8.247 4.462 1.00 0.00 H new ATOM 0 HG3 GLN A 15 3.203 -7.559 5.350 1.00 0.00 H new ATOM 0 HE21 GLN A 15 3.342 -9.291 6.875 1.00 0.00 H new ATOM 0 HE22 GLN A 15 2.702 -10.890 6.484 1.00 0.00 H new ATOM 205 N PRO A 16 2.861 -6.958 0.137 1.00 0.00 N ATOM 206 CA PRO A 16 2.152 -6.414 -1.025 1.00 0.00 C ATOM 207 C PRO A 16 0.703 -6.070 -0.701 1.00 0.00 C ATOM 208 O PRO A 16 0.266 -6.202 0.442 1.00 0.00 O ATOM 209 CB PRO A 16 2.216 -7.545 -2.057 1.00 0.00 C ATOM 210 CG PRO A 16 2.454 -8.781 -1.261 1.00 0.00 C ATOM 211 CD PRO A 16 3.282 -8.357 -0.082 1.00 0.00 C ATOM 0 HA PRO A 16 2.600 -5.484 -1.374 1.00 0.00 H new ATOM 0 HB2 PRO A 16 1.288 -7.614 -2.625 1.00 0.00 H new ATOM 0 HB3 PRO A 16 3.018 -7.378 -2.776 1.00 0.00 H new ATOM 0 HG2 PRO A 16 1.512 -9.225 -0.938 1.00 0.00 H new ATOM 0 HG3 PRO A 16 2.974 -9.533 -1.854 1.00 0.00 H new ATOM 0 HD2 PRO A 16 3.087 -8.978 0.792 1.00 0.00 H new ATOM 0 HD3 PRO A 16 4.349 -8.429 -0.292 1.00 0.00 H new ATOM 219 N CYS A 17 -0.038 -5.626 -1.710 1.00 0.00 N ATOM 220 CA CYS A 17 -1.436 -5.261 -1.523 1.00 0.00 C ATOM 221 C CYS A 17 -2.348 -6.469 -1.711 1.00 0.00 C ATOM 222 O CYS A 17 -1.893 -7.566 -2.035 1.00 0.00 O ATOM 223 CB CYS A 17 -1.834 -4.148 -2.493 1.00 0.00 C ATOM 224 SG CYS A 17 -0.785 -2.662 -2.394 1.00 0.00 S ATOM 0 H CYS A 17 0.306 -5.511 -2.663 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.553 -4.898 -0.502 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.798 -4.538 -3.510 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.868 -3.863 -2.297 1.00 0.00 H new ATOM 229 N CYS A 18 -3.636 -6.250 -1.495 1.00 0.00 N ATOM 230 CA CYS A 18 -4.636 -7.301 -1.624 1.00 0.00 C ATOM 231 C CYS A 18 -5.419 -7.144 -2.923 1.00 0.00 C ATOM 232 O CYS A 18 -5.349 -6.106 -3.580 1.00 0.00 O ATOM 233 CB CYS A 18 -5.594 -7.262 -0.432 1.00 0.00 C ATOM 234 SG CYS A 18 -4.769 -7.335 1.192 1.00 0.00 S ATOM 0 H CYS A 18 -4.017 -5.343 -1.226 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.123 -8.263 -1.642 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.186 -6.348 -0.486 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.290 -8.097 -0.512 1.00 0.00 H new ATOM 239 N ASP A 19 -6.165 -8.181 -3.289 1.00 0.00 N ATOM 240 CA ASP A 19 -6.964 -8.159 -4.513 1.00 0.00 C ATOM 241 C ASP A 19 -6.098 -7.830 -5.728 1.00 0.00 C ATOM 242 O ASP A 19 -6.569 -7.232 -6.696 1.00 0.00 O ATOM 243 CB ASP A 19 -8.096 -7.138 -4.388 1.00 0.00 C ATOM 244 CG ASP A 19 -9.266 -7.668 -3.583 1.00 0.00 C ATOM 245 OD1 ASP A 19 -9.706 -8.805 -3.853 1.00 0.00 O ATOM 246 OD2 ASP A 19 -9.743 -6.946 -2.681 1.00 0.00 O ATOM 0 H ASP A 19 -6.234 -9.048 -2.757 1.00 0.00 H new ATOM 0 HA ASP A 19 -7.391 -9.152 -4.655 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -7.714 -6.232 -3.916 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -8.441 -6.858 -5.383 1.00 0.00 H new ATOM 251 N ASP A 20 -4.830 -8.224 -5.666 1.00 0.00 N ATOM 252 CA ASP A 20 -3.890 -7.974 -6.753 1.00 0.00 C ATOM 253 C ASP A 20 -3.649 -6.479 -6.936 1.00 0.00 C ATOM 254 O ASP A 20 -3.485 -5.998 -8.057 1.00 0.00 O ATOM 255 CB ASP A 20 -4.401 -8.585 -8.061 1.00 0.00 C ATOM 256 CG ASP A 20 -3.284 -9.180 -8.896 1.00 0.00 C ATOM 257 OD1 ASP A 20 -2.353 -8.432 -9.262 1.00 0.00 O ATOM 258 OD2 ASP A 20 -3.340 -10.394 -9.185 1.00 0.00 O ATOM 0 H ASP A 20 -4.428 -8.720 -4.870 1.00 0.00 H new ATOM 0 HA ASP A 20 -2.944 -8.447 -6.489 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -5.134 -9.359 -7.835 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -4.915 -7.818 -8.640 1.00 0.00 H new ATOM 263 N ALA A 21 -3.620 -5.751 -5.824 1.00 0.00 N ATOM 264 CA ALA A 21 -3.389 -4.311 -5.863 1.00 0.00 C ATOM 265 C ALA A 21 -1.903 -4.005 -6.003 1.00 0.00 C ATOM 266 O ALA A 21 -1.070 -4.911 -6.005 1.00 0.00 O ATOM 267 CB ALA A 21 -3.946 -3.645 -4.612 1.00 0.00 C ATOM 0 H ALA A 21 -3.753 -6.133 -4.888 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.908 -3.910 -6.733 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.764 -2.571 -4.660 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -5.019 -3.829 -4.549 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.455 -4.057 -3.731 1.00 0.00 H new ATOM 273 N THR A 22 -1.580 -2.724 -6.115 1.00 0.00 N ATOM 274 CA THR A 22 -0.197 -2.296 -6.252 1.00 0.00 C ATOM 275 C THR A 22 0.069 -1.057 -5.404 1.00 0.00 C ATOM 276 O THR A 22 -0.766 -0.153 -5.329 1.00 0.00 O ATOM 277 CB THR A 22 0.123 -2.006 -7.718 1.00 0.00 C ATOM 278 OG1 THR A 22 -0.111 -3.152 -8.519 1.00 0.00 O ATOM 279 CG2 THR A 22 1.553 -1.573 -7.946 1.00 0.00 C ATOM 0 H THR A 22 -2.259 -1.963 -6.114 1.00 0.00 H new ATOM 0 HA THR A 22 0.448 -3.101 -5.901 1.00 0.00 H new ATOM 0 HB THR A 22 -0.537 -1.185 -7.999 1.00 0.00 H new ATOM 0 HG1 THR A 22 0.098 -2.946 -9.454 1.00 0.00 H new ATOM 0 HG21 THR A 22 1.711 -1.384 -9.008 1.00 0.00 H new ATOM 0 HG22 THR A 22 1.752 -0.662 -7.382 1.00 0.00 H new ATOM 0 HG23 THR A 22 2.229 -2.361 -7.613 1.00 0.00 H new ATOM 287 N CYS A 23 1.236 -1.019 -4.772 1.00 0.00 N ATOM 288 CA CYS A 23 1.615 0.112 -3.935 1.00 0.00 C ATOM 289 C CYS A 23 2.068 1.276 -4.816 1.00 0.00 C ATOM 290 O CYS A 23 3.092 1.189 -5.493 1.00 0.00 O ATOM 291 CB CYS A 23 2.732 -0.303 -2.972 1.00 0.00 C ATOM 292 SG CYS A 23 2.889 0.758 -1.500 1.00 0.00 S ATOM 0 H CYS A 23 1.936 -1.759 -4.823 1.00 0.00 H new ATOM 0 HA CYS A 23 0.755 0.433 -3.348 1.00 0.00 H new ATOM 0 HB2 CYS A 23 2.554 -1.328 -2.648 1.00 0.00 H new ATOM 0 HB3 CYS A 23 3.680 -0.299 -3.511 1.00 0.00 H new ATOM 297 N THR A 24 1.286 2.352 -4.823 1.00 0.00 N ATOM 298 CA THR A 24 1.592 3.515 -5.643 1.00 0.00 C ATOM 299 C THR A 24 1.760 4.778 -4.801 1.00 0.00 C ATOM 300 O THR A 24 1.226 4.890 -3.696 1.00 0.00 O ATOM 301 CB THR A 24 0.482 3.724 -6.685 1.00 0.00 C ATOM 302 OG1 THR A 24 0.490 2.679 -7.639 1.00 0.00 O ATOM 303 CG2 THR A 24 0.586 5.036 -7.442 1.00 0.00 C ATOM 0 H THR A 24 0.435 2.440 -4.268 1.00 0.00 H new ATOM 0 HA THR A 24 2.540 3.326 -6.146 1.00 0.00 H new ATOM 0 HB THR A 24 -0.444 3.736 -6.110 1.00 0.00 H new ATOM 0 HG1 THR A 24 -0.224 2.828 -8.293 1.00 0.00 H new ATOM 0 HG21 THR A 24 -0.232 5.109 -8.158 1.00 0.00 H new ATOM 0 HG22 THR A 24 0.528 5.867 -6.739 1.00 0.00 H new ATOM 0 HG23 THR A 24 1.537 5.075 -7.973 1.00 0.00 H new ATOM 311 N GLN A 25 2.492 5.729 -5.364 1.00 0.00 N ATOM 312 CA GLN A 25 2.737 7.009 -4.724 1.00 0.00 C ATOM 313 C GLN A 25 1.494 7.892 -4.829 1.00 0.00 C ATOM 314 O GLN A 25 0.914 8.039 -5.905 1.00 0.00 O ATOM 315 CB GLN A 25 3.937 7.693 -5.388 1.00 0.00 C ATOM 316 CG GLN A 25 4.178 9.110 -4.905 1.00 0.00 C ATOM 317 CD GLN A 25 5.557 9.627 -5.269 1.00 0.00 C ATOM 318 OE1 GLN A 25 6.567 8.978 -4.996 1.00 0.00 O ATOM 319 NE2 GLN A 25 5.605 10.800 -5.888 1.00 0.00 N ATOM 0 H GLN A 25 2.932 5.632 -6.279 1.00 0.00 H new ATOM 0 HA GLN A 25 2.960 6.850 -3.669 1.00 0.00 H new ATOM 0 HB2 GLN A 25 4.831 7.098 -5.201 1.00 0.00 H new ATOM 0 HB3 GLN A 25 3.784 7.708 -6.467 1.00 0.00 H new ATOM 0 HG2 GLN A 25 3.423 9.769 -5.334 1.00 0.00 H new ATOM 0 HG3 GLN A 25 4.055 9.146 -3.823 1.00 0.00 H new ATOM 0 HE21 GLN A 25 4.742 11.303 -6.094 1.00 0.00 H new ATOM 0 HE22 GLN A 25 6.505 11.198 -6.157 1.00 0.00 H new ATOM 328 N GLU A 26 1.092 8.474 -3.708 1.00 0.00 N ATOM 329 CA GLU A 26 -0.079 9.341 -3.672 1.00 0.00 C ATOM 330 C GLU A 26 0.131 10.503 -2.709 1.00 0.00 C ATOM 331 O GLU A 26 1.206 10.656 -2.130 1.00 0.00 O ATOM 332 CB GLU A 26 -1.319 8.542 -3.267 1.00 0.00 C ATOM 333 CG GLU A 26 -1.615 7.372 -4.191 1.00 0.00 C ATOM 334 CD GLU A 26 -2.956 6.727 -3.905 1.00 0.00 C ATOM 335 OE1 GLU A 26 -3.838 7.414 -3.345 1.00 0.00 O ATOM 336 OE2 GLU A 26 -3.126 5.536 -4.238 1.00 0.00 O ATOM 0 H GLU A 26 1.560 8.362 -2.809 1.00 0.00 H new ATOM 0 HA GLU A 26 -0.229 9.748 -4.672 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -1.185 8.168 -2.252 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -2.181 9.208 -3.250 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -1.595 7.717 -5.225 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -0.828 6.625 -4.089 1.00 0.00 H new ATOM 343 N ARG A 27 -0.902 11.319 -2.546 1.00 0.00 N ATOM 344 CA ARG A 27 -0.838 12.472 -1.658 1.00 0.00 C ATOM 345 C ARG A 27 -1.777 12.298 -0.469 1.00 0.00 C ATOM 346 O ARG A 27 -2.822 11.657 -0.581 1.00 0.00 O ATOM 347 CB ARG A 27 -1.197 13.744 -2.424 1.00 0.00 C ATOM 348 CG ARG A 27 -0.161 14.142 -3.462 1.00 0.00 C ATOM 349 CD ARG A 27 0.834 15.146 -2.904 1.00 0.00 C ATOM 350 NE ARG A 27 2.120 15.088 -3.599 1.00 0.00 N ATOM 351 CZ ARG A 27 3.014 16.076 -3.602 1.00 0.00 C ATOM 352 NH1 ARG A 27 2.777 17.206 -2.944 1.00 0.00 N ATOM 353 NH2 ARG A 27 4.152 15.934 -4.267 1.00 0.00 N ATOM 0 H ARG A 27 -1.798 11.203 -3.019 1.00 0.00 H new ATOM 0 HA ARG A 27 0.181 12.555 -1.281 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -2.158 13.601 -2.918 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -1.321 14.562 -1.715 1.00 0.00 H new ATOM 0 HG2 ARG A 27 0.371 13.254 -3.805 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -0.661 14.569 -4.331 1.00 0.00 H new ATOM 0 HD2 ARG A 27 0.421 16.151 -2.989 1.00 0.00 H new ATOM 0 HD3 ARG A 27 0.987 14.953 -1.842 1.00 0.00 H new ATOM 0 HE ARG A 27 2.347 14.237 -4.114 1.00 0.00 H new ATOM 0 HH11 ARG A 27 1.904 17.323 -2.430 1.00 0.00 H new ATOM 0 HH12 ARG A 27 3.468 17.956 -2.953 1.00 0.00 H new ATOM 0 HH21 ARG A 27 4.342 15.070 -4.775 1.00 0.00 H new ATOM 0 HH22 ARG A 27 4.838 16.689 -4.271 1.00 0.00 H new ATOM 367 N ASN A 28 -1.400 12.872 0.670 1.00 0.00 N ATOM 368 CA ASN A 28 -2.212 12.777 1.877 1.00 0.00 C ATOM 369 C ASN A 28 -2.870 14.117 2.197 1.00 0.00 C ATOM 370 O ASN A 28 -2.766 15.071 1.425 1.00 0.00 O ATOM 371 CB ASN A 28 -1.355 12.318 3.059 1.00 0.00 C ATOM 372 CG ASN A 28 -0.250 13.301 3.390 1.00 0.00 C ATOM 373 OD1 ASN A 28 -0.015 14.258 2.655 1.00 0.00 O ATOM 374 ND2 ASN A 28 0.435 13.067 4.503 1.00 0.00 N ATOM 0 H ASN A 28 -0.539 13.407 0.781 1.00 0.00 H new ATOM 0 HA ASN A 28 -2.997 12.041 1.701 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -1.991 12.183 3.934 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -0.917 11.347 2.830 1.00 0.00 H new ATOM 0 HD21 ASN A 28 1.191 13.694 4.778 1.00 0.00 H new ATOM 0 HD22 ASN A 28 0.205 12.260 5.083 1.00 0.00 H new ATOM 381 N GLU A 29 -3.546 14.180 3.339 1.00 0.00 N ATOM 382 CA GLU A 29 -4.222 15.399 3.763 1.00 0.00 C ATOM 383 C GLU A 29 -3.222 16.525 4.005 1.00 0.00 C ATOM 384 O GLU A 29 -3.539 17.700 3.822 1.00 0.00 O ATOM 385 CB GLU A 29 -5.030 15.134 5.032 1.00 0.00 C ATOM 386 CG GLU A 29 -5.914 13.900 4.944 1.00 0.00 C ATOM 387 CD GLU A 29 -7.376 14.244 4.732 1.00 0.00 C ATOM 388 OE1 GLU A 29 -7.672 15.032 3.810 1.00 0.00 O ATOM 389 OE2 GLU A 29 -8.223 13.725 5.489 1.00 0.00 O ATOM 0 H GLU A 29 -3.640 13.399 3.988 1.00 0.00 H new ATOM 0 HA GLU A 29 -4.897 15.710 2.965 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -4.345 15.021 5.872 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -5.653 16.003 5.244 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -5.570 13.269 4.124 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -5.811 13.317 5.859 1.00 0.00 H new ATOM 396 N ASN A 30 -2.013 16.158 4.422 1.00 0.00 N ATOM 397 CA ASN A 30 -0.969 17.140 4.692 1.00 0.00 C ATOM 398 C ASN A 30 -0.348 17.653 3.397 1.00 0.00 C ATOM 399 O ASN A 30 0.120 18.791 3.331 1.00 0.00 O ATOM 400 CB ASN A 30 0.115 16.529 5.581 1.00 0.00 C ATOM 401 CG ASN A 30 -0.356 16.320 7.007 1.00 0.00 C ATOM 402 OD1 ASN A 30 -1.548 16.142 7.259 1.00 0.00 O ATOM 403 ND2 ASN A 30 0.579 16.341 7.948 1.00 0.00 N ATOM 0 H ASN A 30 -1.733 15.190 4.580 1.00 0.00 H new ATOM 0 HA ASN A 30 -1.427 17.983 5.210 1.00 0.00 H new ATOM 0 HB2 ASN A 30 0.429 15.573 5.161 1.00 0.00 H new ATOM 0 HB3 ASN A 30 0.990 17.180 5.582 1.00 0.00 H new ATOM 0 HD21 ASN A 30 0.322 16.206 8.926 1.00 0.00 H new ATOM 0 HD22 ASN A 30 1.555 16.492 7.694 1.00 0.00 H new ATOM 410 N GLY A 31 -0.346 16.811 2.368 1.00 0.00 N ATOM 411 CA GLY A 31 0.222 17.203 1.091 1.00 0.00 C ATOM 412 C GLY A 31 1.568 16.553 0.804 1.00 0.00 C ATOM 413 O GLY A 31 2.174 16.814 -0.235 1.00 0.00 O ATOM 0 H GLY A 31 -0.727 15.865 2.396 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -0.476 16.942 0.296 1.00 0.00 H new ATOM 0 HA3 GLY A 31 0.338 18.287 1.071 1.00 0.00 H new ATOM 417 N HIS A 32 2.040 15.702 1.715 1.00 0.00 N ATOM 418 CA HIS A 32 3.317 15.023 1.533 1.00 0.00 C ATOM 419 C HIS A 32 3.136 13.738 0.733 1.00 0.00 C ATOM 420 O HIS A 32 2.040 13.178 0.684 1.00 0.00 O ATOM 421 CB HIS A 32 3.952 14.710 2.889 1.00 0.00 C ATOM 422 CG HIS A 32 5.441 14.553 2.831 1.00 0.00 C ATOM 423 ND1 HIS A 32 6.122 13.576 3.525 1.00 0.00 N ATOM 424 CD2 HIS A 32 6.379 15.257 2.154 1.00 0.00 C ATOM 425 CE1 HIS A 32 7.416 13.686 3.279 1.00 0.00 C ATOM 426 NE2 HIS A 32 7.598 14.698 2.450 1.00 0.00 N ATOM 0 H HIS A 32 1.557 15.469 2.583 1.00 0.00 H new ATOM 0 HA HIS A 32 3.979 15.687 0.977 1.00 0.00 H new ATOM 0 HB2 HIS A 32 3.706 15.508 3.589 1.00 0.00 H new ATOM 0 HB3 HIS A 32 3.513 13.794 3.284 1.00 0.00 H new ATOM 0 HD2 HIS A 32 6.202 16.100 1.503 1.00 0.00 H new ATOM 0 HE1 HIS A 32 8.192 13.056 3.687 1.00 0.00 H new ATOM 0 HE2 HIS A 32 8.498 15.013 2.088 1.00 0.00 H new ATOM 435 N THR A 33 4.211 13.276 0.105 1.00 0.00 N ATOM 436 CA THR A 33 4.156 12.057 -0.692 1.00 0.00 C ATOM 437 C THR A 33 3.925 10.837 0.192 1.00 0.00 C ATOM 438 O THR A 33 4.590 10.660 1.212 1.00 0.00 O ATOM 439 CB THR A 33 5.446 11.878 -1.493 1.00 0.00 C ATOM 440 OG1 THR A 33 5.709 13.021 -2.286 1.00 0.00 O ATOM 441 CG2 THR A 33 5.408 10.677 -2.414 1.00 0.00 C ATOM 0 H THR A 33 5.127 13.725 0.132 1.00 0.00 H new ATOM 0 HA THR A 33 3.319 12.150 -1.384 1.00 0.00 H new ATOM 0 HB THR A 33 6.231 11.727 -0.752 1.00 0.00 H new ATOM 0 HG1 THR A 33 6.539 12.886 -2.789 1.00 0.00 H new ATOM 0 HG21 THR A 33 6.351 10.603 -2.955 1.00 0.00 H new ATOM 0 HG22 THR A 33 5.255 9.772 -1.826 1.00 0.00 H new ATOM 0 HG23 THR A 33 4.590 10.790 -3.125 1.00 0.00 H new ATOM 449 N VAL A 34 2.979 9.998 -0.213 1.00 0.00 N ATOM 450 CA VAL A 34 2.655 8.790 0.533 1.00 0.00 C ATOM 451 C VAL A 34 2.515 7.597 -0.402 1.00 0.00 C ATOM 452 O VAL A 34 2.578 7.740 -1.621 1.00 0.00 O ATOM 453 CB VAL A 34 1.352 8.955 1.338 1.00 0.00 C ATOM 454 CG1 VAL A 34 1.569 9.883 2.524 1.00 0.00 C ATOM 455 CG2 VAL A 34 0.232 9.472 0.446 1.00 0.00 C ATOM 0 H VAL A 34 2.422 10.133 -1.057 1.00 0.00 H new ATOM 0 HA VAL A 34 3.477 8.614 1.227 1.00 0.00 H new ATOM 0 HB VAL A 34 1.059 7.977 1.720 1.00 0.00 H new ATOM 0 HG11 VAL A 34 0.637 9.987 3.080 1.00 0.00 H new ATOM 0 HG12 VAL A 34 2.336 9.466 3.176 1.00 0.00 H new ATOM 0 HG13 VAL A 34 1.889 10.862 2.166 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -0.680 9.582 1.033 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.515 10.439 0.031 1.00 0.00 H new ATOM 0 HG23 VAL A 34 0.058 8.766 -0.366 1.00 0.00 H new ATOM 465 N TYR A 35 2.327 6.421 0.179 1.00 0.00 N ATOM 466 CA TYR A 35 2.177 5.198 -0.601 1.00 0.00 C ATOM 467 C TYR A 35 0.856 4.509 -0.271 1.00 0.00 C ATOM 468 O TYR A 35 0.560 4.245 0.894 1.00 0.00 O ATOM 469 CB TYR A 35 3.345 4.251 -0.328 1.00 0.00 C ATOM 470 CG TYR A 35 4.685 4.802 -0.763 1.00 0.00 C ATOM 471 CD1 TYR A 35 5.127 4.653 -2.071 1.00 0.00 C ATOM 472 CD2 TYR A 35 5.507 5.471 0.136 1.00 0.00 C ATOM 473 CE1 TYR A 35 6.352 5.154 -2.472 1.00 0.00 C ATOM 474 CE2 TYR A 35 6.731 5.976 -0.258 1.00 0.00 C ATOM 475 CZ TYR A 35 7.149 5.815 -1.562 1.00 0.00 C ATOM 476 OH TYR A 35 8.369 6.316 -1.958 1.00 0.00 O ATOM 0 H TYR A 35 2.274 6.286 1.189 1.00 0.00 H new ATOM 0 HA TYR A 35 2.175 5.462 -1.658 1.00 0.00 H new ATOM 0 HB2 TYR A 35 3.381 4.030 0.739 1.00 0.00 H new ATOM 0 HB3 TYR A 35 3.165 3.307 -0.843 1.00 0.00 H new ATOM 0 HD1 TYR A 35 4.504 4.137 -2.787 1.00 0.00 H new ATOM 0 HD2 TYR A 35 5.184 5.598 1.159 1.00 0.00 H new ATOM 0 HE1 TYR A 35 6.682 5.028 -3.492 1.00 0.00 H new ATOM 0 HE2 TYR A 35 7.358 6.495 0.452 1.00 0.00 H new ATOM 0 HH TYR A 35 8.805 6.754 -1.198 1.00 0.00 H new ATOM 486 N TYR A 36 0.058 4.230 -1.299 1.00 0.00 N ATOM 487 CA TYR A 36 -1.235 3.582 -1.101 1.00 0.00 C ATOM 488 C TYR A 36 -1.414 2.380 -2.022 1.00 0.00 C ATOM 489 O TYR A 36 -0.662 2.193 -2.977 1.00 0.00 O ATOM 490 CB TYR A 36 -2.368 4.586 -1.329 1.00 0.00 C ATOM 491 CG TYR A 36 -2.787 5.321 -0.075 1.00 0.00 C ATOM 492 CD1 TYR A 36 -1.902 6.163 0.586 1.00 0.00 C ATOM 493 CD2 TYR A 36 -4.066 5.173 0.446 1.00 0.00 C ATOM 494 CE1 TYR A 36 -2.280 6.836 1.734 1.00 0.00 C ATOM 495 CE2 TYR A 36 -4.452 5.843 1.591 1.00 0.00 C ATOM 496 CZ TYR A 36 -3.556 6.672 2.231 1.00 0.00 C ATOM 497 OH TYR A 36 -3.935 7.341 3.372 1.00 0.00 O ATOM 0 H TYR A 36 0.282 4.441 -2.271 1.00 0.00 H new ATOM 0 HA TYR A 36 -1.268 3.222 -0.073 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -2.053 5.313 -2.078 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -3.231 4.061 -1.738 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -0.903 6.294 0.198 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -4.770 4.523 -0.052 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -1.580 7.486 2.238 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -5.451 5.718 1.983 1.00 0.00 H new ATOM 0 HH TYR A 36 -4.864 7.118 3.589 1.00 0.00 H new ATOM 507 N CYS A 37 -2.419 1.566 -1.714 1.00 0.00 N ATOM 508 CA CYS A 37 -2.715 0.367 -2.499 1.00 0.00 C ATOM 509 C CYS A 37 -3.878 0.613 -3.451 1.00 0.00 C ATOM 510 O CYS A 37 -4.908 1.163 -3.063 1.00 0.00 O ATOM 511 CB CYS A 37 -3.045 -0.806 -1.572 1.00 0.00 C ATOM 512 SG CYS A 37 -1.580 -1.609 -0.851 1.00 0.00 S ATOM 0 H CYS A 37 -3.046 1.714 -0.923 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.831 0.123 -3.087 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.686 -0.450 -0.766 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -3.617 -1.548 -2.130 1.00 0.00 H new ATOM 517 N ARG A 38 -3.701 0.203 -4.703 1.00 0.00 N ATOM 518 CA ARG A 38 -4.729 0.378 -5.718 1.00 0.00 C ATOM 519 C ARG A 38 -4.955 -0.915 -6.492 1.00 0.00 C ATOM 520 O ARG A 38 -4.013 -1.521 -7.000 1.00 0.00 O ATOM 521 CB ARG A 38 -4.335 1.498 -6.682 1.00 0.00 C ATOM 522 CG ARG A 38 -4.184 2.852 -6.009 1.00 0.00 C ATOM 523 CD ARG A 38 -5.532 3.517 -5.790 1.00 0.00 C ATOM 524 NE ARG A 38 -5.465 4.964 -5.987 1.00 0.00 N ATOM 525 CZ ARG A 38 -6.491 5.793 -5.793 1.00 0.00 C ATOM 526 NH1 ARG A 38 -7.670 5.330 -5.393 1.00 0.00 N ATOM 527 NH2 ARG A 38 -6.336 7.094 -5.998 1.00 0.00 N ATOM 0 H ARG A 38 -2.853 -0.254 -5.038 1.00 0.00 H new ATOM 0 HA ARG A 38 -5.658 0.647 -5.216 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -3.395 1.235 -7.167 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -5.088 1.573 -7.466 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -3.678 2.729 -5.052 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -3.554 3.496 -6.622 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -6.263 3.091 -6.477 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -5.882 3.304 -4.780 1.00 0.00 H new ATOM 0 HE ARG A 38 -4.578 5.364 -6.292 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -7.797 4.331 -5.231 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -8.448 5.973 -5.248 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -5.434 7.458 -6.303 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -7.119 7.730 -5.850 1.00 0.00 H new ATOM 541 N ALA A 39 -6.212 -1.328 -6.575 1.00 0.00 N ATOM 542 CA ALA A 39 -6.570 -2.549 -7.286 1.00 0.00 C ATOM 543 C ALA A 39 -6.418 -2.370 -8.793 1.00 0.00 C ATOM 544 O ALA A 39 -6.505 -3.382 -9.520 1.00 0.00 O ATOM 545 CB ALA A 39 -7.993 -2.962 -6.943 1.00 0.00 C ATOM 546 OXT ALA A 39 -6.214 -1.220 -9.234 1.00 0.00 O ATOM 0 H ALA A 39 -7.002 -0.835 -6.159 1.00 0.00 H new ATOM 0 HA ALA A 39 -5.888 -3.338 -6.969 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -8.247 -3.875 -7.481 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -8.072 -3.139 -5.870 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -8.682 -2.168 -7.231 1.00 0.00 H new