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 Single : A 5 GLN : amide:sc= 0 X(o=0,f=-0.096) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 94:sc= -4.21! USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.393 K(o=-0.39,f=-1.4) USER MOD Single : A 18 ASN : amide:sc= -0.336 X(o=-0.34,f=-0.19!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -0.417 K(o=-0.42,f=1.2) USER MOD Single : B 4 GLN : amide:sc= -0.535 K(o=-0.54,f=0) USER MOD Single : B 5 HIS : no HD1:sc= -6.08! C(o=-6.1!,f=-8.7!) USER MOD Single : B 9 SER OG : rot 180:sc= 0.141 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 39 N GLN A 5 -3.567 2.530 1.352 1.00 0.00 N ATOM 40 CA GLN A 5 -2.660 2.426 2.529 1.00 0.00 C ATOM 41 C GLN A 5 -1.237 2.120 2.061 1.00 0.00 C ATOM 42 O GLN A 5 -0.288 2.259 2.806 1.00 0.00 O ATOM 43 CB GLN A 5 -3.144 1.301 3.446 1.00 0.00 C ATOM 44 CG GLN A 5 -2.868 1.671 4.904 1.00 0.00 C ATOM 45 CD GLN A 5 -3.091 0.445 5.790 1.00 0.00 C ATOM 46 OE1 GLN A 5 -4.081 -0.246 5.651 1.00 0.00 O ATOM 47 NE2 GLN A 5 -2.208 0.144 6.702 1.00 0.00 N ATOM 0 HA GLN A 5 -2.666 3.371 3.072 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -4.211 1.132 3.299 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -2.636 0.370 3.195 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -1.845 2.030 5.012 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -3.525 2.483 5.215 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -1.377 0.724 6.819 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -2.349 -0.671 7.298 1.00 0.00 H new ATOM 56 N CYS A 6 -1.078 1.702 0.836 1.00 0.00 N ATOM 57 CA CYS A 6 0.289 1.386 0.335 1.00 0.00 C ATOM 58 C CYS A 6 0.519 2.062 -1.014 1.00 0.00 C ATOM 59 O CYS A 6 1.023 1.458 -1.936 1.00 0.00 O ATOM 60 CB CYS A 6 0.443 -0.127 0.169 1.00 0.00 C ATOM 61 SG CYS A 6 0.392 -0.928 1.792 1.00 0.00 S ATOM 0 H CYS A 6 -1.832 1.566 0.163 1.00 0.00 H new ATOM 0 HA CYS A 6 1.020 1.753 1.055 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -0.354 -0.516 -0.464 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.385 -0.354 -0.330 1.00 0.00 H new ATOM 66 N CYS A 7 0.157 3.309 -1.143 1.00 0.00 N ATOM 67 CA CYS A 7 0.364 4.013 -2.437 1.00 0.00 C ATOM 68 C CYS A 7 1.303 5.206 -2.234 1.00 0.00 C ATOM 69 O CYS A 7 2.315 5.327 -2.896 1.00 0.00 O ATOM 70 CB CYS A 7 -0.981 4.509 -2.970 1.00 0.00 C ATOM 71 SG CYS A 7 -0.705 5.544 -4.426 1.00 0.00 S ATOM 0 H CYS A 7 -0.273 3.870 -0.407 1.00 0.00 H new ATOM 0 HA CYS A 7 0.809 3.323 -3.154 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.617 3.662 -3.227 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.503 5.077 -2.200 1.00 0.00 H new ATOM 76 N THR A 8 0.983 6.087 -1.324 1.00 0.00 N ATOM 77 CA THR A 8 1.870 7.266 -1.092 1.00 0.00 C ATOM 78 C THR A 8 2.874 6.942 0.017 1.00 0.00 C ATOM 79 O THR A 8 4.066 7.097 -0.151 1.00 0.00 O ATOM 80 CB THR A 8 1.043 8.498 -0.690 1.00 0.00 C ATOM 81 OG1 THR A 8 1.799 9.293 0.215 1.00 0.00 O ATOM 82 CG2 THR A 8 -0.263 8.070 -0.020 1.00 0.00 C ATOM 0 H THR A 8 0.152 6.043 -0.734 1.00 0.00 H new ATOM 0 HA THR A 8 2.400 7.489 -2.018 1.00 0.00 H new ATOM 0 HB THR A 8 0.806 9.073 -1.585 1.00 0.00 H new ATOM 0 HG1 THR A 8 1.277 10.081 0.473 1.00 0.00 H new ATOM 0 HG21 THR A 8 -0.836 8.954 0.258 1.00 0.00 H new ATOM 0 HG22 THR A 8 -0.846 7.463 -0.713 1.00 0.00 H new ATOM 0 HG23 THR A 8 -0.040 7.487 0.873 1.00 0.00 H new ATOM 90 N SER A 9 2.406 6.488 1.148 1.00 0.00 N ATOM 91 CA SER A 9 3.345 6.155 2.255 1.00 0.00 C ATOM 92 C SER A 9 4.183 4.941 1.851 1.00 0.00 C ATOM 93 O SER A 9 4.339 4.648 0.683 1.00 0.00 O ATOM 94 CB SER A 9 2.553 5.832 3.521 1.00 0.00 C ATOM 95 OG SER A 9 3.255 6.332 4.652 1.00 0.00 O ATOM 0 H SER A 9 1.419 6.334 1.352 1.00 0.00 H new ATOM 0 HA SER A 9 3.999 7.005 2.450 1.00 0.00 H new ATOM 0 HB2 SER A 9 1.560 6.279 3.467 1.00 0.00 H new ATOM 0 HB3 SER A 9 2.413 4.755 3.612 1.00 0.00 H new ATOM 0 HG SER A 9 2.750 6.129 5.467 1.00 0.00 H new ATOM 101 N ILE A 10 4.725 4.231 2.802 1.00 0.00 N ATOM 102 CA ILE A 10 5.548 3.040 2.453 1.00 0.00 C ATOM 103 C ILE A 10 5.287 1.913 3.457 1.00 0.00 C ATOM 104 O ILE A 10 5.955 1.798 4.464 1.00 0.00 O ATOM 105 CB ILE A 10 7.031 3.413 2.475 1.00 0.00 C ATOM 106 CG1 ILE A 10 7.275 4.584 1.518 1.00 0.00 C ATOM 107 CG2 ILE A 10 7.864 2.208 2.030 1.00 0.00 C ATOM 108 CD1 ILE A 10 8.742 5.013 1.592 1.00 0.00 C ATOM 0 H ILE A 10 4.634 4.423 3.800 1.00 0.00 H new ATOM 0 HA ILE A 10 5.275 2.700 1.454 1.00 0.00 H new ATOM 0 HB ILE A 10 7.320 3.703 3.485 1.00 0.00 H new ATOM 0 HG12 ILE A 10 7.022 4.292 0.499 1.00 0.00 H new ATOM 0 HG13 ILE A 10 6.628 5.421 1.779 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.922 2.471 2.045 1.00 0.00 H new ATOM 0 HG22 ILE A 10 7.688 1.374 2.709 1.00 0.00 H new ATOM 0 HG23 ILE A 10 7.576 1.920 1.019 1.00 0.00 H new ATOM 0 HD11 ILE A 10 8.912 5.846 0.910 1.00 0.00 H new ATOM 0 HD12 ILE A 10 8.980 5.323 2.610 1.00 0.00 H new ATOM 0 HD13 ILE A 10 9.381 4.176 1.309 1.00 0.00 H new ATOM 120 N CYS A 11 4.324 1.077 3.181 1.00 0.00 N ATOM 121 CA CYS A 11 4.022 -0.051 4.109 1.00 0.00 C ATOM 122 C CYS A 11 5.254 -0.937 4.244 1.00 0.00 C ATOM 123 O CYS A 11 6.375 -0.501 4.073 1.00 0.00 O ATOM 124 CB CYS A 11 2.859 -0.876 3.549 1.00 0.00 C ATOM 125 SG CYS A 11 1.558 0.237 2.961 1.00 0.00 S ATOM 0 H CYS A 11 3.732 1.126 2.352 1.00 0.00 H new ATOM 0 HA CYS A 11 3.748 0.345 5.087 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.208 -1.509 2.733 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.465 -1.539 4.320 1.00 0.00 H new ATOM 130 N SER A 12 5.049 -2.184 4.537 1.00 0.00 N ATOM 131 CA SER A 12 6.200 -3.121 4.670 1.00 0.00 C ATOM 132 C SER A 12 5.770 -4.488 4.225 1.00 0.00 C ATOM 133 O SER A 12 4.600 -4.787 4.126 1.00 0.00 O ATOM 134 CB SER A 12 6.651 -3.255 6.115 1.00 0.00 C ATOM 135 OG SER A 12 7.436 -4.433 6.248 1.00 0.00 O ATOM 0 H SER A 12 4.131 -2.601 4.692 1.00 0.00 H new ATOM 0 HA SER A 12 7.016 -2.725 4.065 1.00 0.00 H new ATOM 0 HB2 SER A 12 7.231 -2.381 6.411 1.00 0.00 H new ATOM 0 HB3 SER A 12 5.786 -3.302 6.776 1.00 0.00 H new ATOM 0 HG SER A 12 8.384 -4.207 6.147 1.00 0.00 H new ATOM 141 N LEU A 13 6.707 -5.342 4.022 1.00 0.00 N ATOM 142 CA LEU A 13 6.335 -6.718 3.625 1.00 0.00 C ATOM 143 C LEU A 13 5.593 -7.363 4.783 1.00 0.00 C ATOM 144 O LEU A 13 5.015 -8.420 4.645 1.00 0.00 O ATOM 145 CB LEU A 13 7.550 -7.586 3.215 1.00 0.00 C ATOM 146 CG LEU A 13 8.882 -7.075 3.797 1.00 0.00 C ATOM 147 CD1 LEU A 13 9.368 -5.858 3.003 1.00 0.00 C ATOM 148 CD2 LEU A 13 8.726 -6.711 5.277 1.00 0.00 C ATOM 0 H LEU A 13 7.706 -5.158 4.110 1.00 0.00 H new ATOM 0 HA LEU A 13 5.702 -6.654 2.740 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.385 -8.611 3.547 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.621 -7.610 2.128 1.00 0.00 H new ATOM 0 HG LEU A 13 9.621 -7.872 3.717 1.00 0.00 H new ATOM 0 HD11 LEU A 13 10.310 -5.503 3.421 1.00 0.00 H new ATOM 0 HD12 LEU A 13 9.517 -6.139 1.961 1.00 0.00 H new ATOM 0 HD13 LEU A 13 8.623 -5.064 3.062 1.00 0.00 H new ATOM 0 HD21 LEU A 13 9.679 -6.353 5.666 1.00 0.00 H new ATOM 0 HD22 LEU A 13 7.974 -5.929 5.382 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.413 -7.592 5.837 1.00 0.00 H new ATOM 160 N TYR A 14 5.584 -6.725 5.919 1.00 0.00 N ATOM 161 CA TYR A 14 4.859 -7.290 7.078 1.00 0.00 C ATOM 162 C TYR A 14 3.515 -6.599 7.193 1.00 0.00 C ATOM 163 O TYR A 14 2.487 -7.217 7.385 1.00 0.00 O ATOM 164 CB TYR A 14 5.666 -7.010 8.329 1.00 0.00 C ATOM 165 CG TYR A 14 6.259 -8.297 8.841 1.00 0.00 C ATOM 166 CD1 TYR A 14 6.823 -9.213 7.941 1.00 0.00 C ATOM 167 CD2 TYR A 14 6.243 -8.580 10.211 1.00 0.00 C ATOM 168 CE1 TYR A 14 7.373 -10.410 8.415 1.00 0.00 C ATOM 169 CE2 TYR A 14 6.794 -9.779 10.686 1.00 0.00 C ATOM 170 CZ TYR A 14 7.358 -10.694 9.787 1.00 0.00 C ATOM 171 OH TYR A 14 7.899 -11.875 10.253 1.00 0.00 O ATOM 0 H TYR A 14 6.050 -5.834 6.090 1.00 0.00 H new ATOM 0 HA TYR A 14 4.716 -8.363 6.954 1.00 0.00 H new ATOM 0 HB2 TYR A 14 6.458 -6.293 8.111 1.00 0.00 H new ATOM 0 HB3 TYR A 14 5.030 -6.561 9.092 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.833 -8.995 6.883 1.00 0.00 H new ATOM 0 HD2 TYR A 14 5.806 -7.875 10.903 1.00 0.00 H new ATOM 0 HE1 TYR A 14 7.809 -11.115 7.723 1.00 0.00 H new ATOM 0 HE2 TYR A 14 6.784 -9.997 11.744 1.00 0.00 H new ATOM 0 HH TYR A 14 7.808 -11.914 11.228 1.00 0.00 H new ATOM 181 N GLN A 15 3.526 -5.311 7.060 1.00 0.00 N ATOM 182 CA GLN A 15 2.259 -4.545 7.144 1.00 0.00 C ATOM 183 C GLN A 15 1.457 -4.819 5.886 1.00 0.00 C ATOM 184 O GLN A 15 0.241 -4.832 5.896 1.00 0.00 O ATOM 185 CB GLN A 15 2.559 -3.049 7.260 1.00 0.00 C ATOM 186 CG GLN A 15 2.932 -2.717 8.706 1.00 0.00 C ATOM 187 CD GLN A 15 4.041 -1.665 8.721 1.00 0.00 C ATOM 188 OE1 GLN A 15 5.208 -1.997 8.658 1.00 0.00 O ATOM 189 NE2 GLN A 15 3.726 -0.402 8.804 1.00 0.00 N ATOM 0 H GLN A 15 4.362 -4.750 6.896 1.00 0.00 H new ATOM 0 HA GLN A 15 1.692 -4.850 8.024 1.00 0.00 H new ATOM 0 HB2 GLN A 15 3.375 -2.777 6.591 1.00 0.00 H new ATOM 0 HB3 GLN A 15 1.689 -2.468 6.954 1.00 0.00 H new ATOM 0 HG2 GLN A 15 2.058 -2.346 9.242 1.00 0.00 H new ATOM 0 HG3 GLN A 15 3.264 -3.618 9.222 1.00 0.00 H new ATOM 0 HE21 GLN A 15 2.746 -0.123 8.857 1.00 0.00 H new ATOM 0 HE22 GLN A 15 4.459 0.307 8.816 1.00 0.00 H new ATOM 198 N LEU A 16 2.128 -5.072 4.802 1.00 0.00 N ATOM 199 CA LEU A 16 1.398 -5.376 3.557 1.00 0.00 C ATOM 200 C LEU A 16 1.028 -6.858 3.611 1.00 0.00 C ATOM 201 O LEU A 16 0.024 -7.284 3.076 1.00 0.00 O ATOM 202 CB LEU A 16 2.283 -4.983 2.358 1.00 0.00 C ATOM 203 CG LEU A 16 2.720 -6.171 1.499 1.00 0.00 C ATOM 204 CD1 LEU A 16 3.445 -7.222 2.338 1.00 0.00 C ATOM 205 CD2 LEU A 16 1.500 -6.787 0.810 1.00 0.00 C ATOM 0 H LEU A 16 3.145 -5.080 4.729 1.00 0.00 H new ATOM 0 HA LEU A 16 0.474 -4.808 3.444 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.739 -4.275 1.733 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.170 -4.467 2.726 1.00 0.00 H new ATOM 0 HG LEU A 16 3.417 -5.811 0.742 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.743 -8.054 1.700 1.00 0.00 H new ATOM 0 HD12 LEU A 16 4.330 -6.777 2.792 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.779 -7.585 3.121 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.816 -7.633 0.199 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.790 -7.128 1.564 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.024 -6.039 0.176 1.00 0.00 H new ATOM 217 N GLU A 17 1.813 -7.634 4.320 1.00 0.00 N ATOM 218 CA GLU A 17 1.488 -9.080 4.476 1.00 0.00 C ATOM 219 C GLU A 17 0.165 -9.184 5.224 1.00 0.00 C ATOM 220 O GLU A 17 -0.520 -10.186 5.169 1.00 0.00 O ATOM 221 CB GLU A 17 2.569 -9.773 5.311 1.00 0.00 C ATOM 222 CG GLU A 17 3.172 -10.934 4.522 1.00 0.00 C ATOM 223 CD GLU A 17 2.102 -12.003 4.293 1.00 0.00 C ATOM 224 OE1 GLU A 17 1.121 -11.993 5.018 1.00 0.00 O ATOM 225 OE2 GLU A 17 2.281 -12.811 3.397 1.00 0.00 O ATOM 0 H GLU A 17 2.662 -7.326 4.795 1.00 0.00 H new ATOM 0 HA GLU A 17 1.430 -9.553 3.496 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.349 -9.059 5.577 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.141 -10.140 6.244 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.556 -10.578 3.566 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.015 -11.359 5.066 1.00 0.00 H new ATOM 232 N ASN A 18 -0.189 -8.150 5.936 1.00 0.00 N ATOM 233 CA ASN A 18 -1.457 -8.177 6.709 1.00 0.00 C ATOM 234 C ASN A 18 -2.626 -8.485 5.771 1.00 0.00 C ATOM 235 O ASN A 18 -3.700 -8.854 6.204 1.00 0.00 O ATOM 236 CB ASN A 18 -1.678 -6.818 7.377 1.00 0.00 C ATOM 237 CG ASN A 18 -2.610 -6.984 8.578 1.00 0.00 C ATOM 238 OD1 ASN A 18 -3.389 -7.914 8.632 1.00 0.00 O ATOM 239 ND2 ASN A 18 -2.560 -6.116 9.550 1.00 0.00 N ATOM 0 H ASN A 18 0.348 -7.287 6.014 1.00 0.00 H new ATOM 0 HA ASN A 18 -1.397 -8.951 7.474 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -0.724 -6.400 7.699 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -2.109 -6.116 6.663 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -3.176 -6.218 10.357 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -1.905 -5.335 9.503 1.00 0.00 H new ATOM 246 N TYR A 19 -2.428 -8.330 4.493 1.00 0.00 N ATOM 247 CA TYR A 19 -3.531 -8.609 3.530 1.00 0.00 C ATOM 248 C TYR A 19 -3.603 -10.106 3.242 1.00 0.00 C ATOM 249 O TYR A 19 -4.651 -10.640 2.932 1.00 0.00 O ATOM 250 CB TYR A 19 -3.271 -7.857 2.226 1.00 0.00 C ATOM 251 CG TYR A 19 -3.571 -6.394 2.426 1.00 0.00 C ATOM 252 CD1 TYR A 19 -4.868 -5.986 2.764 1.00 0.00 C ATOM 253 CD2 TYR A 19 -2.553 -5.445 2.279 1.00 0.00 C ATOM 254 CE1 TYR A 19 -5.146 -4.626 2.953 1.00 0.00 C ATOM 255 CE2 TYR A 19 -2.829 -4.085 2.468 1.00 0.00 C ATOM 256 CZ TYR A 19 -4.126 -3.675 2.805 1.00 0.00 C ATOM 257 OH TYR A 19 -4.398 -2.336 2.993 1.00 0.00 O ATOM 0 H TYR A 19 -1.551 -8.022 4.072 1.00 0.00 H new ATOM 0 HA TYR A 19 -4.475 -8.279 3.964 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.234 -7.988 1.918 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.894 -8.262 1.429 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -5.653 -6.719 2.879 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.554 -5.762 2.020 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -6.146 -4.310 3.213 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -2.043 -3.353 2.354 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.581 -1.813 2.853 1.00 0.00 H new ATOM 267 N CYS A 20 -2.499 -10.788 3.334 1.00 0.00 N ATOM 268 CA CYS A 20 -2.509 -12.252 3.058 1.00 0.00 C ATOM 269 C CYS A 20 -2.996 -13.005 4.291 1.00 0.00 C ATOM 270 O CYS A 20 -3.432 -12.417 5.262 1.00 0.00 O ATOM 271 CB CYS A 20 -1.099 -12.733 2.710 1.00 0.00 C ATOM 272 SG CYS A 20 -0.247 -11.477 1.726 1.00 0.00 S ATOM 0 H CYS A 20 -1.591 -10.398 3.588 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.176 -12.443 2.218 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.538 -12.935 3.623 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.151 -13.669 2.154 1.00 0.00 H new ATOM 277 N ASN A 21 -2.919 -14.305 4.252 1.00 0.00 N ATOM 278 CA ASN A 21 -3.371 -15.120 5.416 1.00 0.00 C ATOM 279 C ASN A 21 -2.900 -14.458 6.714 1.00 0.00 C ATOM 280 O ASN A 21 -1.785 -13.962 6.732 1.00 0.00 O ATOM 281 CB ASN A 21 -2.772 -16.524 5.317 1.00 0.00 C ATOM 282 CG ASN A 21 -3.653 -17.511 6.084 1.00 0.00 C ATOM 283 OD1 ASN A 21 -4.172 -18.451 5.515 1.00 0.00 O ATOM 284 ND2 ASN A 21 -3.843 -17.339 7.364 1.00 0.00 N ATOM 285 OXT ASN A 21 -3.664 -14.455 7.665 1.00 0.00 O ATOM 0 H ASN A 21 -2.561 -14.841 3.462 1.00 0.00 H new ATOM 0 HA ASN A 21 -4.459 -15.186 5.414 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -2.695 -16.825 4.272 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -1.761 -16.529 5.725 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.427 -17.993 7.885 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.408 -16.550 7.843 1.00 0.00 H new ATOM 345 N GLN B 4 9.393 2.351 -2.085 1.00 0.00 N ATOM 346 CA GLN B 4 8.366 2.733 -3.096 1.00 0.00 C ATOM 347 C GLN B 4 7.192 1.759 -3.009 1.00 0.00 C ATOM 348 O GLN B 4 7.359 0.600 -2.682 1.00 0.00 O ATOM 349 CB GLN B 4 8.977 2.672 -4.497 1.00 0.00 C ATOM 350 CG GLN B 4 8.143 3.527 -5.454 1.00 0.00 C ATOM 351 CD GLN B 4 8.883 3.669 -6.785 1.00 0.00 C ATOM 352 OE1 GLN B 4 8.763 4.675 -7.455 1.00 0.00 O ATOM 353 NE2 GLN B 4 9.646 2.696 -7.199 1.00 0.00 N ATOM 0 HA GLN B 4 8.018 3.747 -2.900 1.00 0.00 H new ATOM 0 HB2 GLN B 4 10.006 3.032 -4.473 1.00 0.00 H new ATOM 0 HB3 GLN B 4 9.008 1.640 -4.847 1.00 0.00 H new ATOM 0 HG2 GLN B 4 7.168 3.067 -5.615 1.00 0.00 H new ATOM 0 HG3 GLN B 4 7.964 4.510 -5.018 1.00 0.00 H new ATOM 0 HE21 GLN B 4 9.746 1.852 -6.636 1.00 0.00 H new ATOM 0 HE22 GLN B 4 10.143 2.779 -8.086 1.00 0.00 H new ATOM 362 N HIS B 5 6.001 2.214 -3.288 1.00 0.00 N ATOM 363 CA HIS B 5 4.827 1.304 -3.207 1.00 0.00 C ATOM 364 C HIS B 5 3.975 1.424 -4.475 1.00 0.00 C ATOM 365 O HIS B 5 4.367 2.047 -5.442 1.00 0.00 O ATOM 366 CB HIS B 5 3.996 1.664 -1.980 1.00 0.00 C ATOM 367 CG HIS B 5 3.979 0.489 -1.043 1.00 0.00 C ATOM 368 ND1 HIS B 5 3.289 -0.664 -1.349 1.00 0.00 N ATOM 369 CD2 HIS B 5 4.582 0.296 0.171 1.00 0.00 C ATOM 370 CE1 HIS B 5 3.489 -1.513 -0.329 1.00 0.00 C ATOM 371 NE2 HIS B 5 4.273 -0.969 0.623 1.00 0.00 N ATOM 0 H HIS B 5 5.792 3.173 -3.567 1.00 0.00 H new ATOM 0 HA HIS B 5 5.174 0.274 -3.121 1.00 0.00 H new ATOM 0 HB2 HIS B 5 4.417 2.537 -1.482 1.00 0.00 H new ATOM 0 HB3 HIS B 5 2.980 1.925 -2.276 1.00 0.00 H new ATOM 0 HD2 HIS B 5 5.198 1.016 0.689 1.00 0.00 H new ATOM 0 HE1 HIS B 5 3.073 -2.508 -0.277 1.00 0.00 H new ATOM 0 HE2 HIS B 5 4.575 -1.403 1.496 1.00 0.00 H new ATOM 379 N LEU B 6 2.812 0.821 -4.480 1.00 0.00 N ATOM 380 CA LEU B 6 1.932 0.884 -5.687 1.00 0.00 C ATOM 381 C LEU B 6 0.532 1.334 -5.263 1.00 0.00 C ATOM 382 O LEU B 6 0.282 1.602 -4.110 1.00 0.00 O ATOM 383 CB LEU B 6 1.821 -0.493 -6.370 1.00 0.00 C ATOM 384 CG LEU B 6 2.937 -1.446 -5.913 1.00 0.00 C ATOM 385 CD1 LEU B 6 4.299 -0.780 -6.078 1.00 0.00 C ATOM 386 CD2 LEU B 6 2.731 -1.834 -4.447 1.00 0.00 C ATOM 0 H LEU B 6 2.434 0.287 -3.698 1.00 0.00 H new ATOM 0 HA LEU B 6 2.370 1.590 -6.392 1.00 0.00 H new ATOM 0 HB2 LEU B 6 0.850 -0.934 -6.144 1.00 0.00 H new ATOM 0 HB3 LEU B 6 1.870 -0.368 -7.452 1.00 0.00 H new ATOM 0 HG LEU B 6 2.901 -2.344 -6.530 1.00 0.00 H new ATOM 0 HD11 LEU B 6 5.081 -1.465 -5.751 1.00 0.00 H new ATOM 0 HD12 LEU B 6 4.455 -0.525 -7.126 1.00 0.00 H new ATOM 0 HD13 LEU B 6 4.336 0.127 -5.475 1.00 0.00 H new ATOM 0 HD21 LEU B 6 3.527 -2.509 -4.134 1.00 0.00 H new ATOM 0 HD22 LEU B 6 2.751 -0.938 -3.827 1.00 0.00 H new ATOM 0 HD23 LEU B 6 1.768 -2.332 -4.334 1.00 0.00 H new ATOM 398 N CYS B 7 -0.388 1.419 -6.183 1.00 0.00 N ATOM 399 CA CYS B 7 -1.764 1.859 -5.807 1.00 0.00 C ATOM 400 C CYS B 7 -2.806 1.076 -6.617 1.00 0.00 C ATOM 401 O CYS B 7 -2.927 1.245 -7.814 1.00 0.00 O ATOM 402 CB CYS B 7 -1.931 3.354 -6.110 1.00 0.00 C ATOM 403 SG CYS B 7 -0.350 4.215 -5.904 1.00 0.00 S ATOM 0 H CYS B 7 -0.251 1.205 -7.171 1.00 0.00 H new ATOM 0 HA CYS B 7 -1.910 1.675 -4.743 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -2.296 3.487 -7.128 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -2.678 3.786 -5.444 1.00 0.00 H new ATOM 408 N GLY B 8 -3.572 0.234 -5.974 1.00 0.00 N ATOM 409 CA GLY B 8 -4.618 -0.538 -6.712 1.00 0.00 C ATOM 410 C GLY B 8 -4.005 -1.777 -7.371 1.00 0.00 C ATOM 411 O GLY B 8 -3.252 -2.511 -6.764 1.00 0.00 O ATOM 0 H GLY B 8 -3.520 0.047 -4.973 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -5.409 -0.838 -6.025 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -5.078 0.095 -7.471 1.00 0.00 H new ATOM 415 N SER B 9 -4.337 -2.018 -8.613 1.00 0.00 N ATOM 416 CA SER B 9 -3.792 -3.213 -9.321 1.00 0.00 C ATOM 417 C SER B 9 -2.311 -3.387 -8.984 1.00 0.00 C ATOM 418 O SER B 9 -1.911 -4.376 -8.406 1.00 0.00 O ATOM 419 CB SER B 9 -3.954 -3.026 -10.830 1.00 0.00 C ATOM 420 OG SER B 9 -4.637 -1.805 -11.081 1.00 0.00 O ATOM 0 H SER B 9 -4.964 -1.436 -9.168 1.00 0.00 H new ATOM 0 HA SER B 9 -4.338 -4.101 -9.001 1.00 0.00 H new ATOM 0 HB2 SER B 9 -2.977 -3.016 -11.314 1.00 0.00 H new ATOM 0 HB3 SER B 9 -4.511 -3.862 -11.254 1.00 0.00 H new ATOM 0 HG SER B 9 -4.741 -1.681 -12.048 1.00 0.00 H new ATOM 426 N ASP B 10 -1.493 -2.438 -9.341 1.00 0.00 N ATOM 427 CA ASP B 10 -0.041 -2.560 -9.035 1.00 0.00 C ATOM 428 C ASP B 10 0.128 -3.018 -7.586 1.00 0.00 C ATOM 429 O ASP B 10 1.017 -3.784 -7.255 1.00 0.00 O ATOM 430 CB ASP B 10 0.633 -1.200 -9.230 1.00 0.00 C ATOM 431 CG ASP B 10 0.211 -0.611 -10.578 1.00 0.00 C ATOM 432 OD1 ASP B 10 -0.886 -0.085 -10.655 1.00 0.00 O ATOM 433 OD2 ASP B 10 0.994 -0.695 -11.511 1.00 0.00 O ATOM 0 H ASP B 10 -1.766 -1.585 -9.830 1.00 0.00 H new ATOM 0 HA ASP B 10 0.420 -3.289 -9.702 1.00 0.00 H new ATOM 0 HB2 ASP B 10 0.353 -0.524 -8.422 1.00 0.00 H new ATOM 0 HB3 ASP B 10 1.717 -1.310 -9.192 1.00 0.00 H new ATOM 438 N LEU B 11 -0.729 -2.556 -6.722 1.00 0.00 N ATOM 439 CA LEU B 11 -0.638 -2.958 -5.292 1.00 0.00 C ATOM 440 C LEU B 11 -0.825 -4.468 -5.181 1.00 0.00 C ATOM 441 O LEU B 11 -0.348 -5.099 -4.259 1.00 0.00 O ATOM 442 CB LEU B 11 -1.726 -2.239 -4.488 1.00 0.00 C ATOM 443 CG LEU B 11 -1.077 -1.387 -3.397 1.00 0.00 C ATOM 444 CD1 LEU B 11 -2.164 -0.747 -2.531 1.00 0.00 C ATOM 445 CD2 LEU B 11 -0.185 -2.272 -2.526 1.00 0.00 C ATOM 0 H LEU B 11 -1.491 -1.915 -6.945 1.00 0.00 H new ATOM 0 HA LEU B 11 0.339 -2.684 -4.895 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -2.324 -1.610 -5.147 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -2.403 -2.967 -4.041 1.00 0.00 H new ATOM 0 HG LEU B 11 -0.475 -0.604 -3.858 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -1.700 -0.140 -1.754 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -2.800 -0.116 -3.152 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -2.768 -1.528 -2.069 1.00 0.00 H new ATOM 0 HD21 LEU B 11 0.279 -1.667 -1.747 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -0.788 -3.055 -2.066 1.00 0.00 H new ATOM 0 HD23 LEU B 11 0.591 -2.726 -3.143 1.00 0.00 H new ATOM 457 N VAL B 12 -1.507 -5.058 -6.123 1.00 0.00 N ATOM 458 CA VAL B 12 -1.711 -6.532 -6.076 1.00 0.00 C ATOM 459 C VAL B 12 -0.422 -7.219 -6.513 1.00 0.00 C ATOM 460 O VAL B 12 -0.100 -8.303 -6.067 1.00 0.00 O ATOM 461 CB VAL B 12 -2.870 -6.933 -7.000 1.00 0.00 C ATOM 462 CG1 VAL B 12 -4.001 -5.909 -6.877 1.00 0.00 C ATOM 463 CG2 VAL B 12 -2.395 -6.981 -8.457 1.00 0.00 C ATOM 0 H VAL B 12 -1.931 -4.585 -6.921 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.962 -6.839 -5.061 1.00 0.00 H new ATOM 0 HB VAL B 12 -3.228 -7.920 -6.706 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -4.823 -6.194 -7.533 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -4.353 -5.878 -5.846 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -3.633 -4.924 -7.164 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -3.226 -7.267 -9.102 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -2.028 -5.998 -8.753 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -1.593 -7.712 -8.554 1.00 0.00 H new ATOM 473 N GLU B 13 0.330 -6.584 -7.362 1.00 0.00 N ATOM 474 CA GLU B 13 1.612 -7.188 -7.801 1.00 0.00 C ATOM 475 C GLU B 13 2.485 -7.356 -6.564 1.00 0.00 C ATOM 476 O GLU B 13 3.237 -8.303 -6.436 1.00 0.00 O ATOM 477 CB GLU B 13 2.303 -6.262 -8.805 1.00 0.00 C ATOM 478 CG GLU B 13 3.530 -6.963 -9.391 1.00 0.00 C ATOM 479 CD GLU B 13 4.800 -6.335 -8.815 1.00 0.00 C ATOM 480 OE1 GLU B 13 4.786 -5.141 -8.567 1.00 0.00 O ATOM 481 OE2 GLU B 13 5.765 -7.058 -8.630 1.00 0.00 O ATOM 0 H GLU B 13 0.113 -5.675 -7.770 1.00 0.00 H new ATOM 0 HA GLU B 13 1.441 -8.150 -8.283 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.610 -5.992 -9.602 1.00 0.00 H new ATOM 0 HB3 GLU B 13 2.601 -5.335 -8.315 1.00 0.00 H new ATOM 0 HG2 GLU B 13 3.500 -8.027 -9.158 1.00 0.00 H new ATOM 0 HG3 GLU B 13 3.528 -6.875 -10.477 1.00 0.00 H new ATOM 488 N ALA B 14 2.365 -6.442 -5.635 1.00 0.00 N ATOM 489 CA ALA B 14 3.162 -6.542 -4.384 1.00 0.00 C ATOM 490 C ALA B 14 2.444 -7.484 -3.416 1.00 0.00 C ATOM 491 O ALA B 14 3.027 -7.985 -2.477 1.00 0.00 O ATOM 492 CB ALA B 14 3.295 -5.157 -3.751 1.00 0.00 C ATOM 0 H ALA B 14 1.748 -5.632 -5.693 1.00 0.00 H new ATOM 0 HA ALA B 14 4.156 -6.929 -4.606 1.00 0.00 H new ATOM 0 HB1 ALA B 14 3.879 -5.231 -2.834 1.00 0.00 H new ATOM 0 HB2 ALA B 14 3.796 -4.485 -4.448 1.00 0.00 H new ATOM 0 HB3 ALA B 14 2.304 -4.766 -3.519 1.00 0.00 H new ATOM 498 N LEU B 15 1.183 -7.738 -3.645 1.00 0.00 N ATOM 499 CA LEU B 15 0.440 -8.660 -2.743 1.00 0.00 C ATOM 500 C LEU B 15 0.502 -10.067 -3.330 1.00 0.00 C ATOM 501 O LEU B 15 0.368 -11.055 -2.635 1.00 0.00 O ATOM 502 CB LEU B 15 -1.018 -8.209 -2.628 1.00 0.00 C ATOM 503 CG LEU B 15 -1.126 -7.099 -1.581 1.00 0.00 C ATOM 504 CD1 LEU B 15 -2.331 -6.212 -1.896 1.00 0.00 C ATOM 505 CD2 LEU B 15 -1.304 -7.723 -0.194 1.00 0.00 C ATOM 0 H LEU B 15 0.639 -7.348 -4.415 1.00 0.00 H new ATOM 0 HA LEU B 15 0.888 -8.651 -1.749 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -1.376 -7.850 -3.593 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -1.650 -9.052 -2.347 1.00 0.00 H new ATOM 0 HG LEU B 15 -0.218 -6.497 -1.598 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.406 -5.422 -1.149 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -2.207 -5.767 -2.883 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -3.240 -6.814 -1.880 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -1.381 -6.933 0.553 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -2.212 -8.326 -0.180 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -0.446 -8.355 0.033 1.00 0.00 H new ATOM 517 N TYR B 16 0.716 -10.156 -4.611 1.00 0.00 N ATOM 518 CA TYR B 16 0.806 -11.486 -5.271 1.00 0.00 C ATOM 519 C TYR B 16 2.189 -12.081 -4.983 1.00 0.00 C ATOM 520 O TYR B 16 2.357 -13.280 -4.887 1.00 0.00 O ATOM 521 CB TYR B 16 0.592 -11.294 -6.786 1.00 0.00 C ATOM 522 CG TYR B 16 1.493 -12.211 -7.585 1.00 0.00 C ATOM 523 CD1 TYR B 16 1.077 -13.512 -7.898 1.00 0.00 C ATOM 524 CD2 TYR B 16 2.750 -11.757 -8.009 1.00 0.00 C ATOM 525 CE1 TYR B 16 1.916 -14.358 -8.636 1.00 0.00 C ATOM 526 CE2 TYR B 16 3.588 -12.602 -8.747 1.00 0.00 C ATOM 527 CZ TYR B 16 3.171 -13.902 -9.059 1.00 0.00 C ATOM 528 OH TYR B 16 3.998 -14.734 -9.786 1.00 0.00 O ATOM 0 H TYR B 16 0.833 -9.357 -5.235 1.00 0.00 H new ATOM 0 HA TYR B 16 0.045 -12.168 -4.891 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -0.450 -11.494 -7.037 1.00 0.00 H new ATOM 0 HB3 TYR B 16 0.792 -10.257 -7.056 1.00 0.00 H new ATOM 0 HD1 TYR B 16 0.110 -13.863 -7.570 1.00 0.00 H new ATOM 0 HD2 TYR B 16 3.072 -10.755 -7.766 1.00 0.00 H new ATOM 0 HE1 TYR B 16 1.595 -15.360 -8.878 1.00 0.00 H new ATOM 0 HE2 TYR B 16 4.555 -12.251 -9.075 1.00 0.00 H new ATOM 0 HH TYR B 16 4.830 -14.262 -10.001 1.00 0.00 H new ATOM 538 N LEU B 17 3.177 -11.243 -4.839 1.00 0.00 N ATOM 539 CA LEU B 17 4.549 -11.743 -4.553 1.00 0.00 C ATOM 540 C LEU B 17 4.771 -11.738 -3.039 1.00 0.00 C ATOM 541 O LEU B 17 5.692 -12.342 -2.526 1.00 0.00 O ATOM 542 CB LEU B 17 5.562 -10.820 -5.236 1.00 0.00 C ATOM 543 CG LEU B 17 6.966 -11.086 -4.696 1.00 0.00 C ATOM 544 CD1 LEU B 17 7.935 -11.242 -5.866 1.00 0.00 C ATOM 545 CD2 LEU B 17 7.408 -9.906 -3.827 1.00 0.00 C ATOM 0 H LEU B 17 3.092 -10.229 -4.908 1.00 0.00 H new ATOM 0 HA LEU B 17 4.673 -12.758 -4.931 1.00 0.00 H new ATOM 0 HB2 LEU B 17 5.543 -10.981 -6.314 1.00 0.00 H new ATOM 0 HB3 LEU B 17 5.290 -9.779 -5.064 1.00 0.00 H new ATOM 0 HG LEU B 17 6.961 -11.998 -4.099 1.00 0.00 H new ATOM 0 HD11 LEU B 17 8.938 -11.432 -5.485 1.00 0.00 H new ATOM 0 HD12 LEU B 17 7.620 -12.078 -6.490 1.00 0.00 H new ATOM 0 HD13 LEU B 17 7.939 -10.328 -6.459 1.00 0.00 H new ATOM 0 HD21 LEU B 17 8.410 -10.094 -3.441 1.00 0.00 H new ATOM 0 HD22 LEU B 17 7.415 -8.995 -4.426 1.00 0.00 H new ATOM 0 HD23 LEU B 17 6.714 -9.787 -2.995 1.00 0.00 H new ATOM 557 N VAL B 18 3.929 -11.050 -2.324 1.00 0.00 N ATOM 558 CA VAL B 18 4.073 -10.980 -0.846 1.00 0.00 C ATOM 559 C VAL B 18 3.539 -12.254 -0.200 1.00 0.00 C ATOM 560 O VAL B 18 4.174 -12.849 0.647 1.00 0.00 O ATOM 561 CB VAL B 18 3.287 -9.759 -0.335 1.00 0.00 C ATOM 562 CG1 VAL B 18 2.648 -10.029 1.036 1.00 0.00 C ATOM 563 CG2 VAL B 18 4.243 -8.585 -0.202 1.00 0.00 C ATOM 0 H VAL B 18 3.139 -10.528 -2.704 1.00 0.00 H new ATOM 0 HA VAL B 18 5.126 -10.882 -0.584 1.00 0.00 H new ATOM 0 HB VAL B 18 2.491 -9.543 -1.048 1.00 0.00 H new ATOM 0 HG11 VAL B 18 2.102 -9.144 1.363 1.00 0.00 H new ATOM 0 HG12 VAL B 18 1.961 -10.871 0.958 1.00 0.00 H new ATOM 0 HG13 VAL B 18 3.428 -10.263 1.761 1.00 0.00 H new ATOM 0 HG21 VAL B 18 3.699 -7.712 0.159 1.00 0.00 H new ATOM 0 HG22 VAL B 18 5.034 -8.838 0.504 1.00 0.00 H new ATOM 0 HG23 VAL B 18 4.682 -8.362 -1.174 1.00 0.00 H new ATOM 573 N CYS B 19 2.362 -12.649 -0.565 1.00 0.00 N ATOM 574 CA CYS B 19 1.771 -13.856 0.063 1.00 0.00 C ATOM 575 C CYS B 19 2.348 -15.114 -0.585 1.00 0.00 C ATOM 576 O CYS B 19 3.015 -15.905 0.051 1.00 0.00 O ATOM 577 CB CYS B 19 0.245 -13.854 -0.109 1.00 0.00 C ATOM 578 SG CYS B 19 -0.386 -12.154 -0.173 1.00 0.00 S ATOM 0 H CYS B 19 1.782 -12.192 -1.269 1.00 0.00 H new ATOM 0 HA CYS B 19 2.012 -13.847 1.126 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -0.024 -14.383 -1.023 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -0.221 -14.390 0.718 1.00 0.00 H new ATOM 583 N GLY B 20 2.089 -15.306 -1.847 1.00 0.00 N ATOM 584 CA GLY B 20 2.617 -16.516 -2.543 1.00 0.00 C ATOM 585 C GLY B 20 1.744 -17.727 -2.207 1.00 0.00 C ATOM 586 O GLY B 20 2.213 -18.714 -1.675 1.00 0.00 O ATOM 0 H GLY B 20 1.534 -14.678 -2.429 1.00 0.00 H new ATOM 0 HA2 GLY B 20 2.628 -16.352 -3.620 1.00 0.00 H new ATOM 0 HA3 GLY B 20 3.647 -16.702 -2.238 1.00 0.00 H new ATOM 590 N GLU B 21 0.480 -17.662 -2.517 1.00 0.00 N ATOM 591 CA GLU B 21 -0.423 -18.810 -2.218 1.00 0.00 C ATOM 592 C GLU B 21 -0.326 -19.172 -0.736 1.00 0.00 C ATOM 593 O GLU B 21 0.638 -19.755 -0.283 1.00 0.00 O ATOM 594 CB GLU B 21 -0.025 -20.018 -3.068 1.00 0.00 C ATOM 595 CG GLU B 21 -1.287 -20.754 -3.527 1.00 0.00 C ATOM 596 CD GLU B 21 -1.668 -21.810 -2.488 1.00 0.00 C ATOM 597 OE1 GLU B 21 -1.515 -21.534 -1.309 1.00 0.00 O ATOM 598 OE2 GLU B 21 -2.109 -22.875 -2.888 1.00 0.00 O ATOM 0 H GLU B 21 0.032 -16.863 -2.965 1.00 0.00 H new ATOM 0 HA GLU B 21 -1.449 -18.527 -2.453 1.00 0.00 H new ATOM 0 HB2 GLU B 21 0.555 -19.694 -3.932 1.00 0.00 H new ATOM 0 HB3 GLU B 21 0.611 -20.689 -2.491 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -2.106 -20.047 -3.659 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -1.114 -21.226 -4.494 1.00 0.00 H new ATOM 605 N ARG B 22 -1.331 -18.827 0.011 1.00 0.00 N ATOM 606 CA ARG B 22 -1.340 -19.135 1.470 1.00 0.00 C ATOM 607 C ARG B 22 -2.584 -18.503 2.097 1.00 0.00 C ATOM 608 O ARG B 22 -3.125 -18.994 3.067 1.00 0.00 O ATOM 609 CB ARG B 22 -0.083 -18.560 2.129 1.00 0.00 C ATOM 610 CG ARG B 22 0.570 -19.635 3.001 1.00 0.00 C ATOM 611 CD ARG B 22 1.584 -18.982 3.944 1.00 0.00 C ATOM 612 NE ARG B 22 2.504 -20.022 4.483 1.00 0.00 N ATOM 613 CZ ARG B 22 3.570 -19.667 5.148 1.00 0.00 C ATOM 614 NH1 ARG B 22 3.487 -18.758 6.079 1.00 0.00 N ATOM 615 NH2 ARG B 22 4.719 -20.226 4.883 1.00 0.00 N ATOM 0 H ARG B 22 -2.159 -18.338 -0.328 1.00 0.00 H new ATOM 0 HA ARG B 22 -1.355 -20.215 1.620 1.00 0.00 H new ATOM 0 HB2 ARG B 22 0.618 -18.219 1.367 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -0.341 -17.692 2.735 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -0.190 -20.163 3.577 1.00 0.00 H new ATOM 0 HG3 ARG B 22 1.066 -20.376 2.373 1.00 0.00 H new ATOM 0 HD2 ARG B 22 2.152 -18.219 3.412 1.00 0.00 H new ATOM 0 HD3 ARG B 22 1.066 -18.481 4.762 1.00 0.00 H new ATOM 0 HE ARG B 22 2.301 -21.010 4.333 1.00 0.00 H new ATOM 0 HH11 ARG B 22 2.588 -18.323 6.289 1.00 0.00 H new ATOM 0 HH12 ARG B 22 4.321 -18.482 6.598 1.00 0.00 H new ATOM 0 HH21 ARG B 22 4.784 -20.939 4.157 1.00 0.00 H new ATOM 0 HH22 ARG B 22 5.552 -19.949 5.402 1.00 0.00 H new ATOM 629 N GLY B 23 -3.039 -17.416 1.538 1.00 0.00 N ATOM 630 CA GLY B 23 -4.249 -16.739 2.080 1.00 0.00 C ATOM 631 C GLY B 23 -4.278 -15.294 1.584 1.00 0.00 C ATOM 632 O GLY B 23 -4.672 -14.390 2.293 1.00 0.00 O ATOM 0 H GLY B 23 -2.621 -16.965 0.724 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -5.149 -17.264 1.760 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -4.237 -16.762 3.170 1.00 0.00 H new ATOM 636 N PHE B 24 -3.860 -15.073 0.368 1.00 0.00 N ATOM 637 CA PHE B 24 -3.855 -13.694 -0.184 1.00 0.00 C ATOM 638 C PHE B 24 -5.297 -13.240 -0.418 1.00 0.00 C ATOM 639 O PHE B 24 -6.044 -13.865 -1.142 1.00 0.00 O ATOM 640 CB PHE B 24 -3.090 -13.691 -1.510 1.00 0.00 C ATOM 641 CG PHE B 24 -3.342 -12.398 -2.243 1.00 0.00 C ATOM 642 CD1 PHE B 24 -3.584 -11.219 -1.525 1.00 0.00 C ATOM 643 CD2 PHE B 24 -3.332 -12.375 -3.644 1.00 0.00 C ATOM 644 CE1 PHE B 24 -3.815 -10.018 -2.208 1.00 0.00 C ATOM 645 CE2 PHE B 24 -3.563 -11.175 -4.327 1.00 0.00 C ATOM 646 CZ PHE B 24 -3.805 -9.997 -3.610 1.00 0.00 C ATOM 0 H PHE B 24 -3.520 -15.794 -0.268 1.00 0.00 H new ATOM 0 HA PHE B 24 -3.372 -13.013 0.517 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -2.023 -13.812 -1.325 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -3.405 -14.535 -2.124 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -3.592 -11.236 -0.445 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -3.146 -13.284 -4.197 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -4.001 -9.109 -1.655 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -3.555 -11.158 -5.407 1.00 0.00 H new ATOM 0 HZ PHE B 24 -3.984 -9.072 -4.137 1.00 0.00 H new ATOM 656 N PHE B 25 -5.695 -12.159 0.192 1.00 0.00 N ATOM 657 CA PHE B 25 -7.088 -11.671 0.002 1.00 0.00 C ATOM 658 C PHE B 25 -7.059 -10.262 -0.590 1.00 0.00 C ATOM 659 O PHE B 25 -6.433 -9.368 -0.057 1.00 0.00 O ATOM 660 CB PHE B 25 -7.810 -11.643 1.351 1.00 0.00 C ATOM 661 CG PHE B 25 -9.041 -12.515 1.284 1.00 0.00 C ATOM 662 CD1 PHE B 25 -8.955 -13.874 1.612 1.00 0.00 C ATOM 663 CD2 PHE B 25 -10.270 -11.965 0.893 1.00 0.00 C ATOM 664 CE1 PHE B 25 -10.097 -14.685 1.550 1.00 0.00 C ATOM 665 CE2 PHE B 25 -11.412 -12.775 0.831 1.00 0.00 C ATOM 666 CZ PHE B 25 -11.326 -14.135 1.159 1.00 0.00 C ATOM 0 H PHE B 25 -5.116 -11.593 0.813 1.00 0.00 H new ATOM 0 HA PHE B 25 -7.616 -12.340 -0.678 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -7.144 -11.996 2.139 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -8.090 -10.620 1.604 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -8.008 -14.298 1.913 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -10.337 -10.917 0.640 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -10.030 -15.733 1.803 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -12.359 -12.351 0.530 1.00 0.00 H new ATOM 0 HZ PHE B 25 -12.206 -14.759 1.111 1.00 0.00 H new