USER MOD reduce.3.24.130724 H: found=0, std=0, add=277, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 278 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 5 GLN : amide:sc= -2.16 K(o=-3.7,f=1.6) USER MOD Set 1.2: A 19 TYR OH : rot 180:sc= -1.51 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= -0.0105 USER MOD Single : A 12 SER OG : rot 72:sc= -0.673! USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -2.09 K(o=-2.1,f=-5.9!) USER MOD Single : A 18 ASN : amide:sc= -0.283 K(o=-0.28,f=-2.9!) USER MOD Single : A 21 ASN : amide:sc= -0.313 K(o=-0.31,f=-1.1!) USER MOD Single : B 4 GLN : amide:sc= -1.47! C(o=-1.5!,f=-2.7!) USER MOD Single : B 5 HIS : no HD1:sc= -0.0676 X(o=-0.068,f=-0.086) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 39 N GLN A 5 -4.485 3.440 0.587 1.00 0.00 N ATOM 40 CA GLN A 5 -3.760 3.110 1.849 1.00 0.00 C ATOM 41 C GLN A 5 -2.257 3.292 1.638 1.00 0.00 C ATOM 42 O GLN A 5 -1.502 3.450 2.577 1.00 0.00 O ATOM 43 CB GLN A 5 -4.046 1.659 2.241 1.00 0.00 C ATOM 44 CG GLN A 5 -3.433 0.723 1.198 1.00 0.00 C ATOM 45 CD GLN A 5 -2.592 -0.345 1.898 1.00 0.00 C ATOM 46 OE1 GLN A 5 -1.561 -0.749 1.396 1.00 0.00 O ATOM 47 NE2 GLN A 5 -2.991 -0.824 3.043 1.00 0.00 N ATOM 0 HA GLN A 5 -4.099 3.774 2.644 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -3.629 1.447 3.226 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -5.121 1.493 2.308 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -4.221 0.252 0.610 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -2.813 1.291 0.504 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -3.856 -0.485 3.464 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -2.438 -1.538 3.518 1.00 0.00 H new ATOM 56 N CYS A 6 -1.816 3.274 0.411 1.00 0.00 N ATOM 57 CA CYS A 6 -0.360 3.451 0.141 1.00 0.00 C ATOM 58 C CYS A 6 -0.149 3.824 -1.330 1.00 0.00 C ATOM 59 O CYS A 6 0.824 3.433 -1.949 1.00 0.00 O ATOM 60 CB CYS A 6 0.382 2.148 0.457 1.00 0.00 C ATOM 61 SG CYS A 6 0.887 2.158 2.195 1.00 0.00 S ATOM 0 H CYS A 6 -2.399 3.145 -0.416 1.00 0.00 H new ATOM 0 HA CYS A 6 0.030 4.250 0.772 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -0.262 1.291 0.258 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.255 2.047 -0.187 1.00 0.00 H new ATOM 66 N CYS A 7 -1.047 4.590 -1.892 1.00 0.00 N ATOM 67 CA CYS A 7 -0.895 5.002 -3.318 1.00 0.00 C ATOM 68 C CYS A 7 -0.193 6.362 -3.371 1.00 0.00 C ATOM 69 O CYS A 7 0.483 6.686 -4.326 1.00 0.00 O ATOM 70 CB CYS A 7 -2.276 5.107 -3.973 1.00 0.00 C ATOM 71 SG CYS A 7 -2.088 5.443 -5.743 1.00 0.00 S ATOM 0 H CYS A 7 -1.880 4.948 -1.424 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.302 4.262 -3.855 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.830 4.180 -3.826 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.853 5.902 -3.501 1.00 0.00 H new ATOM 76 N THR A 8 -0.342 7.155 -2.344 1.00 0.00 N ATOM 77 CA THR A 8 0.322 8.489 -2.323 1.00 0.00 C ATOM 78 C THR A 8 1.371 8.513 -1.206 1.00 0.00 C ATOM 79 O THR A 8 2.049 9.500 -0.997 1.00 0.00 O ATOM 80 CB THR A 8 -0.720 9.580 -2.061 1.00 0.00 C ATOM 81 OG1 THR A 8 -1.390 9.311 -0.838 1.00 0.00 O ATOM 82 CG2 THR A 8 -1.732 9.606 -3.206 1.00 0.00 C ATOM 0 H THR A 8 -0.897 6.935 -1.517 1.00 0.00 H new ATOM 0 HA THR A 8 0.801 8.670 -3.285 1.00 0.00 H new ATOM 0 HB THR A 8 -0.224 10.548 -1.996 1.00 0.00 H new ATOM 0 HG1 THR A 8 -2.056 10.010 -0.669 1.00 0.00 H new ATOM 0 HG21 THR A 8 -2.473 10.383 -3.019 1.00 0.00 H new ATOM 0 HG22 THR A 8 -1.216 9.815 -4.143 1.00 0.00 H new ATOM 0 HG23 THR A 8 -2.229 8.639 -3.274 1.00 0.00 H new ATOM 90 N SER A 9 1.506 7.432 -0.486 1.00 0.00 N ATOM 91 CA SER A 9 2.503 7.387 0.618 1.00 0.00 C ATOM 92 C SER A 9 3.454 6.204 0.389 1.00 0.00 C ATOM 93 O SER A 9 4.021 6.059 -0.675 1.00 0.00 O ATOM 94 CB SER A 9 1.763 7.225 1.947 1.00 0.00 C ATOM 95 OG SER A 9 2.709 7.139 3.005 1.00 0.00 O ATOM 0 H SER A 9 0.966 6.576 -0.617 1.00 0.00 H new ATOM 0 HA SER A 9 3.085 8.309 0.642 1.00 0.00 H new ATOM 0 HB2 SER A 9 1.095 8.071 2.109 1.00 0.00 H new ATOM 0 HB3 SER A 9 1.143 6.329 1.924 1.00 0.00 H new ATOM 0 HG SER A 9 2.237 7.037 3.858 1.00 0.00 H new ATOM 101 N ILE A 10 3.638 5.355 1.368 1.00 0.00 N ATOM 102 CA ILE A 10 4.553 4.195 1.176 1.00 0.00 C ATOM 103 C ILE A 10 4.067 2.998 1.976 1.00 0.00 C ATOM 104 O ILE A 10 3.330 3.131 2.932 1.00 0.00 O ATOM 105 CB ILE A 10 5.960 4.542 1.653 1.00 0.00 C ATOM 106 CG1 ILE A 10 5.893 5.499 2.850 1.00 0.00 C ATOM 107 CG2 ILE A 10 6.724 5.194 0.514 1.00 0.00 C ATOM 108 CD1 ILE A 10 6.517 4.823 4.071 1.00 0.00 C ATOM 0 H ILE A 10 3.196 5.416 2.285 1.00 0.00 H new ATOM 0 HA ILE A 10 4.566 3.955 0.113 1.00 0.00 H new ATOM 0 HB ILE A 10 6.471 3.631 1.965 1.00 0.00 H new ATOM 0 HG12 ILE A 10 6.423 6.424 2.621 1.00 0.00 H new ATOM 0 HG13 ILE A 10 4.857 5.768 3.058 1.00 0.00 H new ATOM 0 HG21 ILE A 10 7.731 5.445 0.848 1.00 0.00 H new ATOM 0 HG22 ILE A 10 6.782 4.503 -0.327 1.00 0.00 H new ATOM 0 HG23 ILE A 10 6.208 6.102 0.203 1.00 0.00 H new ATOM 0 HD11 ILE A 10 6.472 5.500 4.924 1.00 0.00 H new ATOM 0 HD12 ILE A 10 5.968 3.910 4.302 1.00 0.00 H new ATOM 0 HD13 ILE A 10 7.557 4.576 3.858 1.00 0.00 H new ATOM 120 N CYS A 11 4.498 1.826 1.603 1.00 0.00 N ATOM 121 CA CYS A 11 4.083 0.617 2.352 1.00 0.00 C ATOM 122 C CYS A 11 5.259 -0.364 2.411 1.00 0.00 C ATOM 123 O CYS A 11 6.336 -0.081 1.923 1.00 0.00 O ATOM 124 CB CYS A 11 2.894 -0.045 1.648 1.00 0.00 C ATOM 125 SG CYS A 11 1.379 0.241 2.598 1.00 0.00 S ATOM 0 H CYS A 11 5.119 1.657 0.812 1.00 0.00 H new ATOM 0 HA CYS A 11 3.787 0.896 3.363 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.785 0.360 0.642 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.072 -1.115 1.544 1.00 0.00 H new ATOM 130 N SER A 12 5.064 -1.520 2.992 1.00 0.00 N ATOM 131 CA SER A 12 6.176 -2.507 3.061 1.00 0.00 C ATOM 132 C SER A 12 5.623 -3.908 2.871 1.00 0.00 C ATOM 133 O SER A 12 4.427 -4.124 2.827 1.00 0.00 O ATOM 134 CB SER A 12 6.874 -2.440 4.416 1.00 0.00 C ATOM 135 OG SER A 12 7.724 -3.571 4.562 1.00 0.00 O ATOM 0 H SER A 12 4.187 -1.819 3.419 1.00 0.00 H new ATOM 0 HA SER A 12 6.893 -2.270 2.275 1.00 0.00 H new ATOM 0 HB2 SER A 12 7.455 -1.521 4.494 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.136 -2.419 5.218 1.00 0.00 H new ATOM 0 HG SER A 12 8.501 -3.474 3.973 1.00 0.00 H new ATOM 141 N LEU A 13 6.494 -4.863 2.770 1.00 0.00 N ATOM 142 CA LEU A 13 6.044 -6.268 2.583 1.00 0.00 C ATOM 143 C LEU A 13 5.139 -6.666 3.734 1.00 0.00 C ATOM 144 O LEU A 13 4.223 -7.448 3.584 1.00 0.00 O ATOM 145 CB LEU A 13 7.258 -7.195 2.535 1.00 0.00 C ATOM 146 CG LEU A 13 7.435 -7.734 1.116 1.00 0.00 C ATOM 147 CD1 LEU A 13 7.414 -6.572 0.121 1.00 0.00 C ATOM 148 CD2 LEU A 13 8.775 -8.466 1.012 1.00 0.00 C ATOM 0 H LEU A 13 7.505 -4.734 2.809 1.00 0.00 H new ATOM 0 HA LEU A 13 5.494 -6.351 1.646 1.00 0.00 H new ATOM 0 HB2 LEU A 13 8.153 -6.655 2.844 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.126 -8.020 3.235 1.00 0.00 H new ATOM 0 HG LEU A 13 6.623 -8.424 0.887 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.540 -6.957 -0.891 1.00 0.00 H new ATOM 0 HD12 LEU A 13 6.461 -6.048 0.194 1.00 0.00 H new ATOM 0 HD13 LEU A 13 8.226 -5.882 0.350 1.00 0.00 H new ATOM 0 HD21 LEU A 13 8.902 -8.851 0.000 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.586 -7.775 1.242 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.793 -9.295 1.720 1.00 0.00 H new ATOM 160 N TYR A 14 5.387 -6.123 4.876 1.00 0.00 N ATOM 161 CA TYR A 14 4.548 -6.451 6.048 1.00 0.00 C ATOM 162 C TYR A 14 3.146 -5.908 5.829 1.00 0.00 C ATOM 163 O TYR A 14 2.165 -6.620 5.915 1.00 0.00 O ATOM 164 CB TYR A 14 5.158 -5.808 7.277 1.00 0.00 C ATOM 165 CG TYR A 14 5.925 -6.858 8.033 1.00 0.00 C ATOM 166 CD1 TYR A 14 6.776 -7.735 7.343 1.00 0.00 C ATOM 167 CD2 TYR A 14 5.787 -6.958 9.418 1.00 0.00 C ATOM 168 CE1 TYR A 14 7.491 -8.711 8.048 1.00 0.00 C ATOM 169 CE2 TYR A 14 6.502 -7.934 10.125 1.00 0.00 C ATOM 170 CZ TYR A 14 7.354 -8.812 9.440 1.00 0.00 C ATOM 171 OH TYR A 14 8.061 -9.771 10.133 1.00 0.00 O ATOM 0 H TYR A 14 6.141 -5.459 5.054 1.00 0.00 H new ATOM 0 HA TYR A 14 4.497 -7.531 6.184 1.00 0.00 H new ATOM 0 HB2 TYR A 14 5.819 -4.990 6.989 1.00 0.00 H new ATOM 0 HB3 TYR A 14 4.378 -5.381 7.908 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.879 -7.657 6.271 1.00 0.00 H new ATOM 0 HD2 TYR A 14 5.129 -6.283 9.945 1.00 0.00 H new ATOM 0 HE1 TYR A 14 8.148 -9.386 7.520 1.00 0.00 H new ATOM 0 HE2 TYR A 14 6.397 -8.010 11.197 1.00 0.00 H new ATOM 0 HH TYR A 14 7.853 -9.704 11.088 1.00 0.00 H new ATOM 181 N GLN A 15 3.049 -4.650 5.536 1.00 0.00 N ATOM 182 CA GLN A 15 1.710 -4.053 5.297 1.00 0.00 C ATOM 183 C GLN A 15 0.997 -4.900 4.252 1.00 0.00 C ATOM 184 O GLN A 15 -0.195 -5.125 4.318 1.00 0.00 O ATOM 185 CB GLN A 15 1.859 -2.616 4.790 1.00 0.00 C ATOM 186 CG GLN A 15 2.836 -1.854 5.688 1.00 0.00 C ATOM 187 CD GLN A 15 2.494 -0.364 5.662 1.00 0.00 C ATOM 188 OE1 GLN A 15 1.365 0.007 5.413 1.00 0.00 O ATOM 189 NE2 GLN A 15 3.428 0.513 5.910 1.00 0.00 N ATOM 0 H GLN A 15 3.836 -4.007 5.451 1.00 0.00 H new ATOM 0 HA GLN A 15 1.136 -4.032 6.224 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.220 -2.618 3.762 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.889 -2.119 4.786 1.00 0.00 H new ATOM 0 HG2 GLN A 15 2.781 -2.233 6.708 1.00 0.00 H new ATOM 0 HG3 GLN A 15 3.859 -2.010 5.345 1.00 0.00 H new ATOM 0 HE21 GLN A 15 4.377 0.202 6.119 1.00 0.00 H new ATOM 0 HE22 GLN A 15 3.209 1.509 5.895 1.00 0.00 H new ATOM 198 N LEU A 16 1.733 -5.391 3.300 1.00 0.00 N ATOM 199 CA LEU A 16 1.124 -6.248 2.253 1.00 0.00 C ATOM 200 C LEU A 16 0.896 -7.642 2.836 1.00 0.00 C ATOM 201 O LEU A 16 0.003 -8.360 2.432 1.00 0.00 O ATOM 202 CB LEU A 16 2.066 -6.338 1.050 1.00 0.00 C ATOM 203 CG LEU A 16 2.596 -4.944 0.710 1.00 0.00 C ATOM 204 CD1 LEU A 16 3.935 -5.068 -0.018 1.00 0.00 C ATOM 205 CD2 LEU A 16 1.590 -4.224 -0.193 1.00 0.00 C ATOM 0 H LEU A 16 2.736 -5.234 3.202 1.00 0.00 H new ATOM 0 HA LEU A 16 0.175 -5.822 1.927 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.895 -7.009 1.274 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.539 -6.757 0.193 1.00 0.00 H new ATOM 0 HG LEU A 16 2.735 -4.375 1.629 1.00 0.00 H new ATOM 0 HD11 LEU A 16 4.311 -4.074 -0.260 1.00 0.00 H new ATOM 0 HD12 LEU A 16 4.652 -5.581 0.623 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.798 -5.637 -0.937 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.966 -3.230 -0.436 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.452 -4.795 -1.111 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.635 -4.134 0.325 1.00 0.00 H new ATOM 217 N GLU A 17 1.693 -8.026 3.801 1.00 0.00 N ATOM 218 CA GLU A 17 1.512 -9.367 4.418 1.00 0.00 C ATOM 219 C GLU A 17 0.359 -9.297 5.415 1.00 0.00 C ATOM 220 O GLU A 17 -0.178 -10.303 5.835 1.00 0.00 O ATOM 221 CB GLU A 17 2.794 -9.783 5.145 1.00 0.00 C ATOM 222 CG GLU A 17 2.652 -11.221 5.647 1.00 0.00 C ATOM 223 CD GLU A 17 2.412 -11.217 7.159 1.00 0.00 C ATOM 224 OE1 GLU A 17 1.747 -10.311 7.632 1.00 0.00 O ATOM 225 OE2 GLU A 17 2.899 -12.122 7.817 1.00 0.00 O ATOM 0 H GLU A 17 2.457 -7.469 4.184 1.00 0.00 H new ATOM 0 HA GLU A 17 1.291 -10.101 3.643 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.648 -9.704 4.472 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.984 -9.111 5.982 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.823 -11.714 5.139 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.553 -11.789 5.413 1.00 0.00 H new ATOM 232 N ASN A 18 -0.031 -8.111 5.793 1.00 0.00 N ATOM 233 CA ASN A 18 -1.153 -7.973 6.756 1.00 0.00 C ATOM 234 C ASN A 18 -2.480 -8.112 6.009 1.00 0.00 C ATOM 235 O ASN A 18 -3.543 -8.054 6.594 1.00 0.00 O ATOM 236 CB ASN A 18 -1.088 -6.598 7.425 1.00 0.00 C ATOM 237 CG ASN A 18 -0.229 -6.687 8.688 1.00 0.00 C ATOM 238 OD1 ASN A 18 -0.061 -7.754 9.248 1.00 0.00 O ATOM 239 ND2 ASN A 18 0.326 -5.607 9.166 1.00 0.00 N ATOM 0 H ASN A 18 0.380 -7.233 5.475 1.00 0.00 H new ATOM 0 HA ASN A 18 -1.077 -8.750 7.517 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -0.667 -5.866 6.736 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -2.092 -6.257 7.678 1.00 0.00 H new ATOM 0 HD21 ASN A 18 0.900 -5.658 10.008 1.00 0.00 H new ATOM 0 HD22 ASN A 18 0.186 -4.712 8.698 1.00 0.00 H new ATOM 246 N TYR A 19 -2.428 -8.291 4.717 1.00 0.00 N ATOM 247 CA TYR A 19 -3.689 -8.427 3.936 1.00 0.00 C ATOM 248 C TYR A 19 -3.998 -9.903 3.696 1.00 0.00 C ATOM 249 O TYR A 19 -5.116 -10.269 3.391 1.00 0.00 O ATOM 250 CB TYR A 19 -3.532 -7.723 2.588 1.00 0.00 C ATOM 251 CG TYR A 19 -3.947 -6.281 2.723 1.00 0.00 C ATOM 252 CD1 TYR A 19 -3.104 -5.371 3.373 1.00 0.00 C ATOM 253 CD2 TYR A 19 -5.172 -5.853 2.198 1.00 0.00 C ATOM 254 CE1 TYR A 19 -3.487 -4.029 3.499 1.00 0.00 C ATOM 255 CE2 TYR A 19 -5.557 -4.511 2.323 1.00 0.00 C ATOM 256 CZ TYR A 19 -4.715 -3.599 2.973 1.00 0.00 C ATOM 257 OH TYR A 19 -5.093 -2.277 3.096 1.00 0.00 O ATOM 0 H TYR A 19 -1.569 -8.349 4.170 1.00 0.00 H new ATOM 0 HA TYR A 19 -4.505 -7.974 4.498 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.497 -7.785 2.252 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -4.142 -8.219 1.833 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -2.159 -5.703 3.777 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -5.820 -6.557 1.697 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -2.838 -3.326 4.000 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -6.502 -4.180 1.919 1.00 0.00 H new ATOM 0 HH TYR A 19 -5.969 -2.147 2.677 1.00 0.00 H new ATOM 267 N CYS A 20 -3.022 -10.757 3.816 1.00 0.00 N ATOM 268 CA CYS A 20 -3.285 -12.202 3.575 1.00 0.00 C ATOM 269 C CYS A 20 -4.140 -12.778 4.697 1.00 0.00 C ATOM 270 O CYS A 20 -4.707 -12.065 5.501 1.00 0.00 O ATOM 271 CB CYS A 20 -1.972 -12.981 3.512 1.00 0.00 C ATOM 272 SG CYS A 20 -0.827 -12.176 2.367 1.00 0.00 S ATOM 0 H CYS A 20 -2.062 -10.521 4.068 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.811 -12.294 2.625 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.526 -13.038 4.505 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.162 -14.004 3.189 1.00 0.00 H new ATOM 277 N ASN A 21 -4.230 -14.074 4.744 1.00 0.00 N ATOM 278 CA ASN A 21 -5.045 -14.732 5.805 1.00 0.00 C ATOM 279 C ASN A 21 -4.526 -14.314 7.182 1.00 0.00 C ATOM 280 O ASN A 21 -4.984 -13.302 7.684 1.00 0.00 O ATOM 281 CB ASN A 21 -4.943 -16.252 5.662 1.00 0.00 C ATOM 282 CG ASN A 21 -5.845 -16.719 4.518 1.00 0.00 C ATOM 283 OD1 ASN A 21 -6.937 -16.217 4.347 1.00 0.00 O ATOM 284 ND2 ASN A 21 -5.432 -17.668 3.724 1.00 0.00 N ATOM 285 OXT ASN A 21 -3.680 -15.016 7.712 1.00 0.00 O ATOM 0 H ASN A 21 -3.773 -14.712 4.092 1.00 0.00 H new ATOM 0 HA ASN A 21 -6.086 -14.427 5.701 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -3.910 -16.541 5.466 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -5.238 -16.736 6.593 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -6.027 -17.988 2.960 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -4.514 -18.090 3.868 1.00 0.00 H new ATOM 345 N GLN B 4 8.395 2.464 -0.976 1.00 0.00 N ATOM 346 CA GLN B 4 7.845 1.805 -2.196 1.00 0.00 C ATOM 347 C GLN B 4 6.450 2.360 -2.486 1.00 0.00 C ATOM 348 O GLN B 4 5.579 2.353 -1.639 1.00 0.00 O ATOM 349 CB GLN B 4 7.748 0.295 -1.970 1.00 0.00 C ATOM 350 CG GLN B 4 9.131 -0.339 -2.138 1.00 0.00 C ATOM 351 CD GLN B 4 9.681 -0.006 -3.526 1.00 0.00 C ATOM 352 OE1 GLN B 4 10.245 1.050 -3.730 1.00 0.00 O ATOM 353 NE2 GLN B 4 9.543 -0.869 -4.496 1.00 0.00 N ATOM 0 HA GLN B 4 8.505 2.003 -3.040 1.00 0.00 H new ATOM 0 HB2 GLN B 4 7.362 0.091 -0.971 1.00 0.00 H new ATOM 0 HB3 GLN B 4 7.047 -0.145 -2.679 1.00 0.00 H new ATOM 0 HG2 GLN B 4 9.808 0.032 -1.369 1.00 0.00 H new ATOM 0 HG3 GLN B 4 9.065 -1.420 -2.011 1.00 0.00 H new ATOM 0 HE21 GLN B 4 9.069 -1.756 -4.326 1.00 0.00 H new ATOM 0 HE22 GLN B 4 9.909 -0.656 -5.424 1.00 0.00 H new ATOM 362 N HIS B 5 6.231 2.846 -3.677 1.00 0.00 N ATOM 363 CA HIS B 5 4.891 3.407 -4.019 1.00 0.00 C ATOM 364 C HIS B 5 4.052 2.336 -4.715 1.00 0.00 C ATOM 365 O HIS B 5 4.465 1.750 -5.696 1.00 0.00 O ATOM 366 CB HIS B 5 5.048 4.611 -4.958 1.00 0.00 C ATOM 367 CG HIS B 5 6.439 5.176 -4.843 1.00 0.00 C ATOM 368 ND1 HIS B 5 7.357 5.039 -5.863 1.00 0.00 N ATOM 369 CD2 HIS B 5 7.050 5.863 -3.831 1.00 0.00 C ATOM 370 CE1 HIS B 5 8.483 5.636 -5.447 1.00 0.00 C ATOM 371 NE2 HIS B 5 8.343 6.155 -4.209 1.00 0.00 N ATOM 0 H HIS B 5 6.920 2.879 -4.428 1.00 0.00 H new ATOM 0 HA HIS B 5 4.397 3.727 -3.102 1.00 0.00 H new ATOM 0 HB2 HIS B 5 4.854 4.308 -5.987 1.00 0.00 H new ATOM 0 HB3 HIS B 5 4.314 5.377 -4.707 1.00 0.00 H new ATOM 0 HD2 HIS B 5 6.594 6.133 -2.890 1.00 0.00 H new ATOM 0 HE1 HIS B 5 9.390 5.694 -6.030 1.00 0.00 H new ATOM 0 HE2 HIS B 5 9.046 6.658 -3.667 1.00 0.00 H new ATOM 379 N LEU B 6 2.871 2.078 -4.220 1.00 0.00 N ATOM 380 CA LEU B 6 2.007 1.048 -4.863 1.00 0.00 C ATOM 381 C LEU B 6 0.541 1.401 -4.636 1.00 0.00 C ATOM 382 O LEU B 6 0.157 1.877 -3.586 1.00 0.00 O ATOM 383 CB LEU B 6 2.279 -0.344 -4.275 1.00 0.00 C ATOM 384 CG LEU B 6 3.253 -0.246 -3.105 1.00 0.00 C ATOM 385 CD1 LEU B 6 2.531 0.339 -1.891 1.00 0.00 C ATOM 386 CD2 LEU B 6 3.780 -1.641 -2.767 1.00 0.00 C ATOM 0 H LEU B 6 2.469 2.534 -3.401 1.00 0.00 H new ATOM 0 HA LEU B 6 2.233 1.030 -5.929 1.00 0.00 H new ATOM 0 HB2 LEU B 6 1.344 -0.794 -3.941 1.00 0.00 H new ATOM 0 HB3 LEU B 6 2.690 -0.997 -5.045 1.00 0.00 H new ATOM 0 HG LEU B 6 4.088 0.401 -3.375 1.00 0.00 H new ATOM 0 HD11 LEU B 6 3.225 0.410 -1.054 1.00 0.00 H new ATOM 0 HD12 LEU B 6 2.155 1.332 -2.135 1.00 0.00 H new ATOM 0 HD13 LEU B 6 1.697 -0.308 -1.617 1.00 0.00 H new ATOM 0 HD21 LEU B 6 4.476 -1.574 -1.931 1.00 0.00 H new ATOM 0 HD22 LEU B 6 2.947 -2.289 -2.494 1.00 0.00 H new ATOM 0 HD23 LEU B 6 4.293 -2.056 -3.634 1.00 0.00 H new ATOM 398 N CYS B 7 -0.277 1.159 -5.613 1.00 0.00 N ATOM 399 CA CYS B 7 -1.724 1.461 -5.476 1.00 0.00 C ATOM 400 C CYS B 7 -2.514 0.169 -5.692 1.00 0.00 C ATOM 401 O CYS B 7 -1.992 -0.914 -5.539 1.00 0.00 O ATOM 402 CB CYS B 7 -2.126 2.509 -6.516 1.00 0.00 C ATOM 403 SG CYS B 7 -0.973 3.904 -6.433 1.00 0.00 S ATOM 0 H CYS B 7 -0.004 0.760 -6.511 1.00 0.00 H new ATOM 0 HA CYS B 7 -1.937 1.856 -4.483 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -2.114 2.071 -7.514 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -3.144 2.852 -6.330 1.00 0.00 H new ATOM 408 N GLY B 8 -3.765 0.270 -6.034 1.00 0.00 N ATOM 409 CA GLY B 8 -4.578 -0.962 -6.244 1.00 0.00 C ATOM 410 C GLY B 8 -3.835 -1.949 -7.152 1.00 0.00 C ATOM 411 O GLY B 8 -3.778 -3.133 -6.880 1.00 0.00 O ATOM 0 H GLY B 8 -4.261 1.149 -6.178 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -4.791 -1.432 -5.284 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -5.537 -0.700 -6.690 1.00 0.00 H new ATOM 415 N SER B 9 -3.286 -1.479 -8.238 1.00 0.00 N ATOM 416 CA SER B 9 -2.577 -2.400 -9.174 1.00 0.00 C ATOM 417 C SER B 9 -1.224 -2.843 -8.601 1.00 0.00 C ATOM 418 O SER B 9 -0.910 -4.015 -8.583 1.00 0.00 O ATOM 419 CB SER B 9 -2.353 -1.689 -10.510 1.00 0.00 C ATOM 420 OG SER B 9 -2.372 -2.647 -11.560 1.00 0.00 O ATOM 0 H SER B 9 -3.297 -0.498 -8.519 1.00 0.00 H new ATOM 0 HA SER B 9 -3.195 -3.287 -9.316 1.00 0.00 H new ATOM 0 HB2 SER B 9 -3.128 -0.940 -10.671 1.00 0.00 H new ATOM 0 HB3 SER B 9 -1.399 -1.163 -10.500 1.00 0.00 H new ATOM 0 HG SER B 9 -2.231 -2.195 -12.418 1.00 0.00 H new ATOM 426 N ASP B 10 -0.408 -1.928 -8.152 1.00 0.00 N ATOM 427 CA ASP B 10 0.925 -2.336 -7.613 1.00 0.00 C ATOM 428 C ASP B 10 0.778 -2.909 -6.202 1.00 0.00 C ATOM 429 O ASP B 10 1.659 -3.585 -5.708 1.00 0.00 O ATOM 430 CB ASP B 10 1.864 -1.129 -7.576 1.00 0.00 C ATOM 431 CG ASP B 10 2.432 -0.880 -8.974 1.00 0.00 C ATOM 432 OD1 ASP B 10 1.779 -1.257 -9.934 1.00 0.00 O ATOM 433 OD2 ASP B 10 3.509 -0.314 -9.062 1.00 0.00 O ATOM 0 H ASP B 10 -0.601 -0.927 -8.134 1.00 0.00 H new ATOM 0 HA ASP B 10 1.342 -3.103 -8.266 1.00 0.00 H new ATOM 0 HB2 ASP B 10 1.326 -0.247 -7.228 1.00 0.00 H new ATOM 0 HB3 ASP B 10 2.674 -1.307 -6.869 1.00 0.00 H new ATOM 438 N LEU B 11 -0.318 -2.654 -5.547 1.00 0.00 N ATOM 439 CA LEU B 11 -0.492 -3.200 -4.171 1.00 0.00 C ATOM 440 C LEU B 11 -0.823 -4.684 -4.259 1.00 0.00 C ATOM 441 O LEU B 11 -0.347 -5.486 -3.480 1.00 0.00 O ATOM 442 CB LEU B 11 -1.619 -2.462 -3.445 1.00 0.00 C ATOM 443 CG LEU B 11 -1.120 -1.088 -2.996 1.00 0.00 C ATOM 444 CD1 LEU B 11 -2.314 -0.209 -2.617 1.00 0.00 C ATOM 445 CD2 LEU B 11 -0.204 -1.253 -1.782 1.00 0.00 C ATOM 0 H LEU B 11 -1.096 -2.096 -5.899 1.00 0.00 H new ATOM 0 HA LEU B 11 0.433 -3.061 -3.611 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -2.480 -2.351 -4.105 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.951 -3.040 -2.583 1.00 0.00 H new ATOM 0 HG LEU B 11 -0.567 -0.618 -3.810 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -1.958 0.770 -2.297 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -2.969 -0.093 -3.481 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -2.867 -0.678 -1.803 1.00 0.00 H new ATOM 0 HD21 LEU B 11 0.153 -0.275 -1.460 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -0.758 -1.723 -0.969 1.00 0.00 H new ATOM 0 HD23 LEU B 11 0.647 -1.879 -2.051 1.00 0.00 H new ATOM 457 N VAL B 12 -1.628 -5.059 -5.206 1.00 0.00 N ATOM 458 CA VAL B 12 -1.977 -6.498 -5.346 1.00 0.00 C ATOM 459 C VAL B 12 -0.760 -7.246 -5.869 1.00 0.00 C ATOM 460 O VAL B 12 -0.405 -8.298 -5.375 1.00 0.00 O ATOM 461 CB VAL B 12 -3.149 -6.661 -6.313 1.00 0.00 C ATOM 462 CG1 VAL B 12 -2.674 -6.401 -7.743 1.00 0.00 C ATOM 463 CG2 VAL B 12 -3.698 -8.085 -6.209 1.00 0.00 C ATOM 0 H VAL B 12 -2.060 -4.436 -5.888 1.00 0.00 H new ATOM 0 HA VAL B 12 -2.271 -6.903 -4.378 1.00 0.00 H new ATOM 0 HB VAL B 12 -3.933 -5.948 -6.057 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -3.511 -6.518 -8.431 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -2.282 -5.387 -7.817 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -1.890 -7.113 -8.001 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -4.534 -8.204 -6.898 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -2.913 -8.797 -6.465 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -4.038 -8.270 -5.190 1.00 0.00 H new ATOM 473 N GLU B 13 -0.099 -6.699 -6.843 1.00 0.00 N ATOM 474 CA GLU B 13 1.117 -7.372 -7.366 1.00 0.00 C ATOM 475 C GLU B 13 2.071 -7.569 -6.191 1.00 0.00 C ATOM 476 O GLU B 13 2.852 -8.500 -6.150 1.00 0.00 O ATOM 477 CB GLU B 13 1.780 -6.498 -8.433 1.00 0.00 C ATOM 478 CG GLU B 13 2.857 -7.309 -9.155 1.00 0.00 C ATOM 479 CD GLU B 13 3.528 -6.439 -10.217 1.00 0.00 C ATOM 480 OE1 GLU B 13 3.661 -5.249 -9.982 1.00 0.00 O ATOM 481 OE2 GLU B 13 3.897 -6.976 -11.247 1.00 0.00 O ATOM 0 H GLU B 13 -0.345 -5.820 -7.299 1.00 0.00 H new ATOM 0 HA GLU B 13 0.861 -8.329 -7.820 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.034 -6.147 -9.146 1.00 0.00 H new ATOM 0 HB3 GLU B 13 2.222 -5.614 -7.972 1.00 0.00 H new ATOM 0 HG2 GLU B 13 3.599 -7.665 -8.440 1.00 0.00 H new ATOM 0 HG3 GLU B 13 2.413 -8.190 -9.619 1.00 0.00 H new ATOM 488 N ALA B 14 1.988 -6.697 -5.221 1.00 0.00 N ATOM 489 CA ALA B 14 2.862 -6.820 -4.028 1.00 0.00 C ATOM 490 C ALA B 14 2.238 -7.825 -3.064 1.00 0.00 C ATOM 491 O ALA B 14 2.909 -8.398 -2.230 1.00 0.00 O ATOM 492 CB ALA B 14 2.986 -5.459 -3.343 1.00 0.00 C ATOM 0 H ALA B 14 1.348 -5.903 -5.208 1.00 0.00 H new ATOM 0 HA ALA B 14 3.854 -7.160 -4.326 1.00 0.00 H new ATOM 0 HB1 ALA B 14 3.628 -5.550 -2.467 1.00 0.00 H new ATOM 0 HB2 ALA B 14 3.420 -4.740 -4.038 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.998 -5.115 -3.035 1.00 0.00 H new ATOM 498 N LEU B 15 0.958 -8.059 -3.182 1.00 0.00 N ATOM 499 CA LEU B 15 0.307 -9.046 -2.282 1.00 0.00 C ATOM 500 C LEU B 15 0.408 -10.419 -2.939 1.00 0.00 C ATOM 501 O LEU B 15 0.426 -11.448 -2.285 1.00 0.00 O ATOM 502 CB LEU B 15 -1.162 -8.674 -2.074 1.00 0.00 C ATOM 503 CG LEU B 15 -1.251 -7.303 -1.401 1.00 0.00 C ATOM 504 CD1 LEU B 15 -2.508 -6.581 -1.889 1.00 0.00 C ATOM 505 CD2 LEU B 15 -1.324 -7.483 0.117 1.00 0.00 C ATOM 0 H LEU B 15 0.341 -7.611 -3.859 1.00 0.00 H new ATOM 0 HA LEU B 15 0.800 -9.054 -1.310 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -1.682 -8.655 -3.032 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -1.655 -9.426 -1.458 1.00 0.00 H new ATOM 0 HG LEU B 15 -0.369 -6.714 -1.654 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.575 -5.603 -1.411 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -2.458 -6.454 -2.970 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -3.389 -7.170 -1.633 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -1.387 -6.506 0.597 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -2.206 -8.070 0.372 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -0.430 -8.001 0.465 1.00 0.00 H new ATOM 517 N TYR B 16 0.507 -10.430 -4.235 1.00 0.00 N ATOM 518 CA TYR B 16 0.645 -11.711 -4.969 1.00 0.00 C ATOM 519 C TYR B 16 2.082 -12.201 -4.775 1.00 0.00 C ATOM 520 O TYR B 16 2.387 -13.364 -4.948 1.00 0.00 O ATOM 521 CB TYR B 16 0.351 -11.467 -6.459 1.00 0.00 C ATOM 522 CG TYR B 16 1.122 -12.445 -7.318 1.00 0.00 C ATOM 523 CD1 TYR B 16 0.721 -13.786 -7.387 1.00 0.00 C ATOM 524 CD2 TYR B 16 2.242 -12.010 -8.038 1.00 0.00 C ATOM 525 CE1 TYR B 16 1.442 -14.691 -8.177 1.00 0.00 C ATOM 526 CE2 TYR B 16 2.962 -12.916 -8.828 1.00 0.00 C ATOM 527 CZ TYR B 16 2.562 -14.256 -8.898 1.00 0.00 C ATOM 528 OH TYR B 16 3.272 -15.148 -9.675 1.00 0.00 O ATOM 0 H TYR B 16 0.498 -9.596 -4.823 1.00 0.00 H new ATOM 0 HA TYR B 16 -0.054 -12.461 -4.599 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -0.717 -11.573 -6.647 1.00 0.00 H new ATOM 0 HB3 TYR B 16 0.622 -10.446 -6.727 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -0.143 -14.121 -6.832 1.00 0.00 H new ATOM 0 HD2 TYR B 16 2.551 -10.976 -7.984 1.00 0.00 H new ATOM 0 HE1 TYR B 16 1.134 -15.725 -8.230 1.00 0.00 H new ATOM 0 HE2 TYR B 16 3.826 -12.581 -9.383 1.00 0.00 H new ATOM 0 HH TYR B 16 4.018 -14.683 -10.108 1.00 0.00 H new ATOM 538 N LEU B 17 2.968 -11.309 -4.416 1.00 0.00 N ATOM 539 CA LEU B 17 4.387 -11.704 -4.210 1.00 0.00 C ATOM 540 C LEU B 17 4.644 -11.942 -2.721 1.00 0.00 C ATOM 541 O LEU B 17 5.456 -12.765 -2.345 1.00 0.00 O ATOM 542 CB LEU B 17 5.303 -10.588 -4.717 1.00 0.00 C ATOM 543 CG LEU B 17 6.756 -10.915 -4.370 1.00 0.00 C ATOM 544 CD1 LEU B 17 7.449 -11.512 -5.596 1.00 0.00 C ATOM 545 CD2 LEU B 17 7.477 -9.632 -3.950 1.00 0.00 C ATOM 0 H LEU B 17 2.766 -10.322 -4.257 1.00 0.00 H new ATOM 0 HA LEU B 17 4.592 -12.622 -4.761 1.00 0.00 H new ATOM 0 HB2 LEU B 17 5.193 -10.476 -5.796 1.00 0.00 H new ATOM 0 HB3 LEU B 17 5.017 -9.637 -4.267 1.00 0.00 H new ATOM 0 HG LEU B 17 6.784 -11.634 -3.551 1.00 0.00 H new ATOM 0 HD11 LEU B 17 8.485 -11.746 -5.351 1.00 0.00 H new ATOM 0 HD12 LEU B 17 6.933 -12.423 -5.898 1.00 0.00 H new ATOM 0 HD13 LEU B 17 7.424 -10.793 -6.415 1.00 0.00 H new ATOM 0 HD21 LEU B 17 8.513 -9.862 -3.702 1.00 0.00 H new ATOM 0 HD22 LEU B 17 7.451 -8.915 -4.770 1.00 0.00 H new ATOM 0 HD23 LEU B 17 6.981 -9.205 -3.078 1.00 0.00 H new ATOM 557 N VAL B 18 3.958 -11.234 -1.871 1.00 0.00 N ATOM 558 CA VAL B 18 4.169 -11.432 -0.408 1.00 0.00 C ATOM 559 C VAL B 18 3.781 -12.834 -0.041 1.00 0.00 C ATOM 560 O VAL B 18 4.573 -13.640 0.403 1.00 0.00 O ATOM 561 CB VAL B 18 3.294 -10.480 0.419 1.00 0.00 C ATOM 562 CG1 VAL B 18 3.917 -9.130 0.428 1.00 0.00 C ATOM 563 CG2 VAL B 18 1.892 -10.347 -0.118 1.00 0.00 C ATOM 0 H VAL B 18 3.264 -10.530 -2.121 1.00 0.00 H new ATOM 0 HA VAL B 18 5.220 -11.235 -0.194 1.00 0.00 H new ATOM 0 HB VAL B 18 3.228 -10.904 1.421 1.00 0.00 H new ATOM 0 HG11 VAL B 18 3.300 -8.449 1.014 1.00 0.00 H new ATOM 0 HG12 VAL B 18 4.911 -9.191 0.871 1.00 0.00 H new ATOM 0 HG13 VAL B 18 3.997 -8.759 -0.594 1.00 0.00 H new ATOM 0 HG21 VAL B 18 1.325 -9.661 0.511 1.00 0.00 H new ATOM 0 HG22 VAL B 18 1.928 -9.961 -1.137 1.00 0.00 H new ATOM 0 HG23 VAL B 18 1.408 -11.324 -0.117 1.00 0.00 H new ATOM 573 N CYS B 19 2.546 -13.100 -0.210 1.00 0.00 N ATOM 574 CA CYS B 19 2.020 -14.435 0.138 1.00 0.00 C ATOM 575 C CYS B 19 1.954 -15.312 -1.116 1.00 0.00 C ATOM 576 O CYS B 19 2.607 -16.332 -1.204 1.00 0.00 O ATOM 577 CB CYS B 19 0.627 -14.284 0.747 1.00 0.00 C ATOM 578 SG CYS B 19 0.767 -13.415 2.330 1.00 0.00 S ATOM 0 H CYS B 19 1.856 -12.446 -0.580 1.00 0.00 H new ATOM 0 HA CYS B 19 2.681 -14.910 0.862 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -0.022 -13.730 0.069 1.00 0.00 H new ATOM 0 HB3 CYS B 19 0.172 -15.264 0.894 1.00 0.00 H new ATOM 583 N GLY B 20 1.178 -14.913 -2.087 1.00 0.00 N ATOM 584 CA GLY B 20 1.068 -15.710 -3.344 1.00 0.00 C ATOM 585 C GLY B 20 1.046 -17.210 -3.029 1.00 0.00 C ATOM 586 O GLY B 20 1.606 -18.007 -3.754 1.00 0.00 O ATOM 0 H GLY B 20 0.612 -14.065 -2.064 1.00 0.00 H new ATOM 0 HA2 GLY B 20 0.160 -15.432 -3.880 1.00 0.00 H new ATOM 0 HA3 GLY B 20 1.908 -15.483 -4.000 1.00 0.00 H new ATOM 590 N GLU B 21 0.398 -17.604 -1.965 1.00 0.00 N ATOM 591 CA GLU B 21 0.347 -19.058 -1.630 1.00 0.00 C ATOM 592 C GLU B 21 -0.440 -19.272 -0.333 1.00 0.00 C ATOM 593 O GLU B 21 -1.410 -20.001 -0.301 1.00 0.00 O ATOM 594 CB GLU B 21 1.769 -19.595 -1.456 1.00 0.00 C ATOM 595 CG GLU B 21 1.740 -21.126 -1.473 1.00 0.00 C ATOM 596 CD GLU B 21 3.053 -21.671 -0.910 1.00 0.00 C ATOM 597 OE1 GLU B 21 3.155 -21.780 0.301 1.00 0.00 O ATOM 598 OE2 GLU B 21 3.934 -21.972 -1.700 1.00 0.00 O ATOM 0 H GLU B 21 -0.094 -16.988 -1.318 1.00 0.00 H new ATOM 0 HA GLU B 21 -0.149 -19.591 -2.441 1.00 0.00 H new ATOM 0 HB2 GLU B 21 2.410 -19.224 -2.255 1.00 0.00 H new ATOM 0 HB3 GLU B 21 2.192 -19.239 -0.517 1.00 0.00 H new ATOM 0 HG2 GLU B 21 0.900 -21.490 -0.881 1.00 0.00 H new ATOM 0 HG3 GLU B 21 1.592 -21.486 -2.491 1.00 0.00 H new ATOM 605 N ARG B 22 -0.032 -18.647 0.738 1.00 0.00 N ATOM 606 CA ARG B 22 -0.762 -18.825 2.029 1.00 0.00 C ATOM 607 C ARG B 22 -2.236 -18.471 1.835 1.00 0.00 C ATOM 608 O ARG B 22 -3.083 -18.826 2.632 1.00 0.00 O ATOM 609 CB ARG B 22 -0.155 -17.904 3.088 1.00 0.00 C ATOM 610 CG ARG B 22 1.370 -18.026 3.059 1.00 0.00 C ATOM 611 CD ARG B 22 1.856 -18.664 4.361 1.00 0.00 C ATOM 612 NE ARG B 22 3.074 -17.952 4.840 1.00 0.00 N ATOM 613 CZ ARG B 22 3.057 -17.329 5.987 1.00 0.00 C ATOM 614 NH1 ARG B 22 2.529 -17.905 7.033 1.00 0.00 N ATOM 615 NH2 ARG B 22 3.569 -16.133 6.090 1.00 0.00 N ATOM 0 H ARG B 22 0.773 -18.022 0.777 1.00 0.00 H new ATOM 0 HA ARG B 22 -0.676 -19.862 2.354 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -0.451 -16.872 2.900 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -0.533 -18.169 4.075 1.00 0.00 H new ATOM 0 HG2 ARG B 22 1.681 -18.631 2.207 1.00 0.00 H new ATOM 0 HG3 ARG B 22 1.822 -17.042 2.933 1.00 0.00 H new ATOM 0 HD2 ARG B 22 1.072 -18.615 5.117 1.00 0.00 H new ATOM 0 HD3 ARG B 22 2.078 -19.719 4.200 1.00 0.00 H new ATOM 0 HE ARG B 22 3.921 -17.951 4.272 1.00 0.00 H new ATOM 0 HH11 ARG B 22 2.131 -18.841 6.953 1.00 0.00 H new ATOM 0 HH12 ARG B 22 2.515 -17.419 7.930 1.00 0.00 H new ATOM 0 HH21 ARG B 22 3.983 -15.684 5.273 1.00 0.00 H new ATOM 0 HH22 ARG B 22 3.555 -15.648 6.987 1.00 0.00 H new ATOM 629 N GLY B 23 -2.548 -17.766 0.786 1.00 0.00 N ATOM 630 CA GLY B 23 -3.962 -17.374 0.535 1.00 0.00 C ATOM 631 C GLY B 23 -3.975 -15.977 -0.078 1.00 0.00 C ATOM 632 O GLY B 23 -4.208 -15.806 -1.259 1.00 0.00 O ATOM 0 H GLY B 23 -1.880 -17.442 0.087 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -4.439 -18.087 -0.137 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -4.529 -17.385 1.466 1.00 0.00 H new ATOM 636 N PHE B 24 -3.705 -14.977 0.712 1.00 0.00 N ATOM 637 CA PHE B 24 -3.677 -13.589 0.180 1.00 0.00 C ATOM 638 C PHE B 24 -5.040 -13.248 -0.440 1.00 0.00 C ATOM 639 O PHE B 24 -5.469 -13.857 -1.399 1.00 0.00 O ATOM 640 CB PHE B 24 -2.541 -13.492 -0.862 1.00 0.00 C ATOM 641 CG PHE B 24 -2.946 -12.653 -2.059 1.00 0.00 C ATOM 642 CD1 PHE B 24 -3.440 -11.354 -1.876 1.00 0.00 C ATOM 643 CD2 PHE B 24 -2.818 -13.178 -3.352 1.00 0.00 C ATOM 644 CE1 PHE B 24 -3.807 -10.582 -2.989 1.00 0.00 C ATOM 645 CE2 PHE B 24 -3.184 -12.407 -4.462 1.00 0.00 C ATOM 646 CZ PHE B 24 -3.679 -11.109 -4.281 1.00 0.00 C ATOM 0 H PHE B 24 -3.502 -15.063 1.708 1.00 0.00 H new ATOM 0 HA PHE B 24 -3.488 -12.871 0.978 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -1.656 -13.058 -0.396 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -2.267 -14.493 -1.195 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -3.538 -10.948 -0.880 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -2.437 -14.179 -3.492 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -4.188 -9.581 -2.850 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -3.085 -12.813 -5.458 1.00 0.00 H new ATOM 0 HZ PHE B 24 -3.962 -10.515 -5.137 1.00 0.00 H new ATOM 656 N PHE B 25 -5.721 -12.273 0.105 1.00 0.00 N ATOM 657 CA PHE B 25 -7.051 -11.890 -0.446 1.00 0.00 C ATOM 658 C PHE B 25 -7.163 -10.364 -0.521 1.00 0.00 C ATOM 659 O PHE B 25 -7.541 -9.715 0.433 1.00 0.00 O ATOM 660 CB PHE B 25 -8.159 -12.419 0.469 1.00 0.00 C ATOM 661 CG PHE B 25 -8.229 -13.930 0.402 1.00 0.00 C ATOM 662 CD1 PHE B 25 -7.886 -14.608 -0.778 1.00 0.00 C ATOM 663 CD2 PHE B 25 -8.648 -14.656 1.526 1.00 0.00 C ATOM 664 CE1 PHE B 25 -7.962 -16.007 -0.830 1.00 0.00 C ATOM 665 CE2 PHE B 25 -8.723 -16.053 1.473 1.00 0.00 C ATOM 666 CZ PHE B 25 -8.380 -16.729 0.296 1.00 0.00 C ATOM 0 H PHE B 25 -5.411 -11.726 0.909 1.00 0.00 H new ATOM 0 HA PHE B 25 -7.155 -12.317 -1.443 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -7.972 -12.103 1.495 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -9.117 -11.992 0.173 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -7.564 -14.052 -1.646 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -8.913 -14.136 2.435 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -7.698 -16.528 -1.738 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -9.046 -16.609 2.341 1.00 0.00 H new ATOM 0 HZ PHE B 25 -8.438 -17.807 0.256 1.00 0.00 H new