USER MOD reduce.3.24.130724 H: found=0, std=0, add=261, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 261 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 4 ASN : amide:sc= -0.154 K(o=-0.31,f=1.7) USER MOD Set 1.2: A 7 SER OG : rot -130:sc= -0.156 USER MOD Single : A 1 ASP N :NH3+ -177:sc= 0.119 (180deg=0.0875) USER MOD Single : A 2 HIS : no HD1:sc= -0.879 X(o=-0.88,f=-0.47) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= -0.112 X(o=-0.11,f=-0.019) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 103:sc= 0.546 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc= -6.77! K(o=-6.8!,f=-0.98) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 LYS NZ :NH3+ 146:sc= -1.02 (180deg=-2.43!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 10.161 -7.784 0.867 1.00 0.00 N ATOM 2 CA ASP A 1 9.636 -6.687 1.722 1.00 0.00 C ATOM 3 C ASP A 1 8.232 -6.274 1.290 1.00 0.00 C ATOM 4 O ASP A 1 7.502 -5.634 2.048 1.00 0.00 O ATOM 5 CB ASP A 1 10.590 -5.495 1.625 1.00 0.00 C ATOM 6 CG ASP A 1 11.907 -5.750 2.330 1.00 0.00 C ATOM 7 OD1 ASP A 1 12.562 -6.766 2.016 1.00 0.00 O ATOM 8 OD2 ASP A 1 12.285 -4.933 3.196 1.00 0.00 O ATOM 0 H1 ASP A 1 11.096 -8.079 1.215 1.00 0.00 H new ATOM 0 H2 ASP A 1 9.508 -8.593 0.900 1.00 0.00 H new ATOM 0 H3 ASP A 1 10.247 -7.449 -0.114 1.00 0.00 H new ATOM 0 HA ASP A 1 9.573 -7.036 2.753 1.00 0.00 H new ATOM 0 HB2 ASP A 1 10.780 -5.270 0.576 1.00 0.00 H new ATOM 0 HB3 ASP A 1 10.113 -4.616 2.058 1.00 0.00 H new ATOM 15 N HIS A 2 7.862 -6.643 0.068 1.00 0.00 N ATOM 16 CA HIS A 2 6.545 -6.312 -0.468 1.00 0.00 C ATOM 17 C HIS A 2 5.440 -6.918 0.393 1.00 0.00 C ATOM 18 O HIS A 2 5.231 -8.132 0.390 1.00 0.00 O ATOM 19 CB HIS A 2 6.426 -6.802 -1.916 1.00 0.00 C ATOM 20 CG HIS A 2 5.014 -6.955 -2.397 1.00 0.00 C ATOM 21 ND1 HIS A 2 4.460 -8.175 -2.728 1.00 0.00 N ATOM 22 CD2 HIS A 2 4.041 -6.035 -2.604 1.00 0.00 C ATOM 23 CE1 HIS A 2 3.211 -7.998 -3.119 1.00 0.00 C ATOM 24 NE2 HIS A 2 2.932 -6.710 -3.053 1.00 0.00 N ATOM 0 H HIS A 2 8.456 -7.172 -0.571 1.00 0.00 H new ATOM 0 HA HIS A 2 6.430 -5.228 -0.453 1.00 0.00 H new ATOM 0 HB2 HIS A 2 6.947 -6.102 -2.569 1.00 0.00 H new ATOM 0 HB3 HIS A 2 6.935 -7.761 -2.006 1.00 0.00 H new ATOM 0 HD2 HIS A 2 4.122 -4.970 -2.446 1.00 0.00 H new ATOM 0 HE1 HIS A 2 2.533 -8.776 -3.439 1.00 0.00 H new ATOM 0 HE2 HIS A 2 2.037 -6.284 -3.296 1.00 0.00 H new ATOM 33 N TYR A 3 4.736 -6.063 1.129 1.00 0.00 N ATOM 34 CA TYR A 3 3.651 -6.506 1.993 1.00 0.00 C ATOM 35 C TYR A 3 2.533 -7.147 1.180 1.00 0.00 C ATOM 36 O TYR A 3 2.523 -7.071 -0.049 1.00 0.00 O ATOM 37 CB TYR A 3 3.099 -5.324 2.789 1.00 0.00 C ATOM 38 CG TYR A 3 2.497 -5.719 4.115 1.00 0.00 C ATOM 39 CD1 TYR A 3 3.301 -5.935 5.225 1.00 0.00 C ATOM 40 CD2 TYR A 3 1.124 -5.875 4.255 1.00 0.00 C ATOM 41 CE1 TYR A 3 2.754 -6.296 6.440 1.00 0.00 C ATOM 42 CE2 TYR A 3 0.570 -6.236 5.467 1.00 0.00 C ATOM 43 CZ TYR A 3 1.388 -6.445 6.557 1.00 0.00 C ATOM 44 OH TYR A 3 0.840 -6.804 7.766 1.00 0.00 O ATOM 0 H TYR A 3 4.900 -5.056 1.143 1.00 0.00 H new ATOM 0 HA TYR A 3 4.048 -7.252 2.681 1.00 0.00 H new ATOM 0 HB2 TYR A 3 3.901 -4.607 2.963 1.00 0.00 H new ATOM 0 HB3 TYR A 3 2.341 -4.816 2.192 1.00 0.00 H new ATOM 0 HD1 TYR A 3 4.371 -5.819 5.137 1.00 0.00 H new ATOM 0 HD2 TYR A 3 0.480 -5.712 3.403 1.00 0.00 H new ATOM 0 HE1 TYR A 3 3.393 -6.461 7.295 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -0.499 -6.354 5.561 1.00 0.00 H new ATOM 0 HH TYR A 3 -0.134 -6.865 7.678 1.00 0.00 H new ATOM 54 N ASN A 4 1.591 -7.776 1.873 1.00 0.00 N ATOM 55 CA ASN A 4 0.469 -8.427 1.220 1.00 0.00 C ATOM 56 C ASN A 4 -0.552 -7.399 0.748 1.00 0.00 C ATOM 57 O ASN A 4 -1.513 -7.088 1.452 1.00 0.00 O ATOM 58 CB ASN A 4 -0.185 -9.422 2.177 1.00 0.00 C ATOM 59 CG ASN A 4 0.225 -10.853 1.893 1.00 0.00 C ATOM 60 OD1 ASN A 4 1.364 -11.246 2.144 1.00 0.00 O ATOM 61 ND2 ASN A 4 -0.704 -11.643 1.367 1.00 0.00 N ATOM 0 H ASN A 4 1.585 -7.847 2.890 1.00 0.00 H new ATOM 0 HA ASN A 4 0.840 -8.964 0.347 1.00 0.00 H new ATOM 0 HB2 ASN A 4 0.084 -9.167 3.202 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -1.269 -9.336 2.101 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -0.485 -12.617 1.155 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -1.636 -11.276 1.175 1.00 0.00 H new ATOM 68 N CYS A 5 -0.330 -6.878 -0.452 1.00 0.00 N ATOM 69 CA CYS A 5 -1.223 -5.884 -1.038 1.00 0.00 C ATOM 70 C CYS A 5 -1.899 -6.444 -2.281 1.00 0.00 C ATOM 71 O CYS A 5 -3.080 -6.791 -2.258 1.00 0.00 O ATOM 72 CB CYS A 5 -0.448 -4.618 -1.400 1.00 0.00 C ATOM 73 SG CYS A 5 -1.049 -3.120 -0.560 1.00 0.00 S ATOM 0 H CYS A 5 0.464 -7.128 -1.041 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.986 -5.635 -0.301 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.603 -4.764 -1.153 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.504 -4.465 -2.478 1.00 0.00 H new ATOM 78 N VAL A 6 -1.131 -6.535 -3.363 1.00 0.00 N ATOM 79 CA VAL A 6 -1.635 -7.063 -4.626 1.00 0.00 C ATOM 80 C VAL A 6 -2.251 -8.448 -4.435 1.00 0.00 C ATOM 81 O VAL A 6 -2.971 -8.944 -5.303 1.00 0.00 O ATOM 82 CB VAL A 6 -0.517 -7.141 -5.686 1.00 0.00 C ATOM 83 CG1 VAL A 6 0.495 -8.218 -5.326 1.00 0.00 C ATOM 84 CG2 VAL A 6 -1.104 -7.391 -7.066 1.00 0.00 C ATOM 0 H VAL A 6 -0.153 -6.248 -3.390 1.00 0.00 H new ATOM 0 HA VAL A 6 -2.405 -6.376 -4.977 1.00 0.00 H new ATOM 0 HB VAL A 6 0.002 -6.183 -5.705 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.274 -8.255 -6.088 1.00 0.00 H new ATOM 0 HG12 VAL A 6 0.943 -7.988 -4.359 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -0.006 -9.185 -5.272 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.300 -7.443 -7.800 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.653 -8.333 -7.063 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -1.781 -6.577 -7.326 1.00 0.00 H new ATOM 94 N SER A 7 -1.955 -9.064 -3.291 1.00 0.00 N ATOM 95 CA SER A 7 -2.468 -10.393 -2.966 1.00 0.00 C ATOM 96 C SER A 7 -3.950 -10.516 -3.307 1.00 0.00 C ATOM 97 O SER A 7 -4.349 -11.391 -4.076 1.00 0.00 O ATOM 98 CB SER A 7 -2.252 -10.692 -1.480 1.00 0.00 C ATOM 99 OG SER A 7 -1.610 -11.943 -1.299 1.00 0.00 O ATOM 0 H SER A 7 -1.358 -8.660 -2.570 1.00 0.00 H new ATOM 0 HA SER A 7 -1.919 -11.118 -3.567 1.00 0.00 H new ATOM 0 HB2 SER A 7 -1.650 -9.902 -1.031 1.00 0.00 H new ATOM 0 HB3 SER A 7 -3.212 -10.694 -0.963 1.00 0.00 H new ATOM 0 HG SER A 7 -2.106 -12.473 -0.640 1.00 0.00 H new ATOM 105 N SER A 8 -4.762 -9.636 -2.731 1.00 0.00 N ATOM 106 CA SER A 8 -6.201 -9.648 -2.976 1.00 0.00 C ATOM 107 C SER A 8 -6.586 -8.589 -4.003 1.00 0.00 C ATOM 108 O SER A 8 -7.578 -8.736 -4.718 1.00 0.00 O ATOM 109 CB SER A 8 -6.963 -9.409 -1.672 1.00 0.00 C ATOM 110 OG SER A 8 -6.297 -10.008 -0.574 1.00 0.00 O ATOM 0 H SER A 8 -4.449 -8.906 -2.091 1.00 0.00 H new ATOM 0 HA SER A 8 -6.469 -10.628 -3.372 1.00 0.00 H new ATOM 0 HB2 SER A 8 -7.066 -8.338 -1.498 1.00 0.00 H new ATOM 0 HB3 SER A 8 -7.971 -9.816 -1.756 1.00 0.00 H new ATOM 0 HG SER A 8 -6.804 -9.839 0.248 1.00 0.00 H new ATOM 116 N GLY A 9 -5.795 -7.523 -4.070 1.00 0.00 N ATOM 117 CA GLY A 9 -6.069 -6.453 -5.011 1.00 0.00 C ATOM 118 C GLY A 9 -5.656 -5.095 -4.479 1.00 0.00 C ATOM 119 O GLY A 9 -6.457 -4.160 -4.456 1.00 0.00 O ATOM 0 H GLY A 9 -4.969 -7.381 -3.489 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.542 -6.650 -5.944 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -7.134 -6.441 -5.243 1.00 0.00 H new ATOM 123 N GLY A 10 -4.403 -4.988 -4.048 1.00 0.00 N ATOM 124 CA GLY A 10 -3.903 -3.733 -3.518 1.00 0.00 C ATOM 125 C GLY A 10 -2.701 -3.220 -4.286 1.00 0.00 C ATOM 126 O GLY A 10 -2.103 -3.950 -5.076 1.00 0.00 O ATOM 0 H GLY A 10 -3.724 -5.749 -4.056 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -4.697 -2.986 -3.549 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -3.632 -3.866 -2.471 1.00 0.00 H new ATOM 130 N GLN A 11 -2.345 -1.962 -4.051 1.00 0.00 N ATOM 131 CA GLN A 11 -1.206 -1.350 -4.722 1.00 0.00 C ATOM 132 C GLN A 11 -0.540 -0.327 -3.811 1.00 0.00 C ATOM 133 O GLN A 11 -1.190 0.266 -2.949 1.00 0.00 O ATOM 134 CB GLN A 11 -1.651 -0.682 -6.025 1.00 0.00 C ATOM 135 CG GLN A 11 -0.692 -0.906 -7.183 1.00 0.00 C ATOM 136 CD GLN A 11 -0.763 -2.316 -7.738 1.00 0.00 C ATOM 137 OE1 GLN A 11 -1.620 -2.628 -8.565 1.00 0.00 O ATOM 138 NE2 GLN A 11 0.142 -3.175 -7.284 1.00 0.00 N ATOM 0 H GLN A 11 -2.830 -1.346 -3.399 1.00 0.00 H new ATOM 0 HA GLN A 11 -0.484 -2.132 -4.958 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -2.635 -1.062 -6.300 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -1.759 0.389 -5.856 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -0.917 -0.195 -7.978 1.00 0.00 H new ATOM 0 HG3 GLN A 11 0.326 -0.701 -6.851 1.00 0.00 H new ATOM 0 HE21 GLN A 11 0.834 -2.872 -6.598 1.00 0.00 H new ATOM 0 HE22 GLN A 11 0.145 -4.138 -7.621 1.00 0.00 H new ATOM 147 N CYS A 12 0.759 -0.126 -3.999 1.00 0.00 N ATOM 148 CA CYS A 12 1.506 0.823 -3.186 1.00 0.00 C ATOM 149 C CYS A 12 1.030 2.248 -3.431 1.00 0.00 C ATOM 150 O CYS A 12 1.082 2.747 -4.556 1.00 0.00 O ATOM 151 CB CYS A 12 3.003 0.718 -3.474 1.00 0.00 C ATOM 152 SG CYS A 12 3.545 -0.944 -3.995 1.00 0.00 S ATOM 0 H CYS A 12 1.315 -0.607 -4.706 1.00 0.00 H new ATOM 0 HA CYS A 12 1.329 0.575 -2.140 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.264 1.434 -4.253 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.555 1.005 -2.579 1.00 0.00 H new ATOM 157 N LEU A 13 0.571 2.897 -2.369 1.00 0.00 N ATOM 158 CA LEU A 13 0.089 4.268 -2.460 1.00 0.00 C ATOM 159 C LEU A 13 1.160 5.242 -1.986 1.00 0.00 C ATOM 160 O LEU A 13 1.473 5.306 -0.797 1.00 0.00 O ATOM 161 CB LEU A 13 -1.184 4.445 -1.627 1.00 0.00 C ATOM 162 CG LEU A 13 -2.444 4.807 -2.420 1.00 0.00 C ATOM 163 CD1 LEU A 13 -2.247 6.111 -3.178 1.00 0.00 C ATOM 164 CD2 LEU A 13 -2.816 3.683 -3.376 1.00 0.00 C ATOM 0 H LEU A 13 0.522 2.495 -1.433 1.00 0.00 H new ATOM 0 HA LEU A 13 -0.142 4.480 -3.504 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -1.372 3.520 -1.081 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.007 5.223 -0.885 1.00 0.00 H new ATOM 0 HG LEU A 13 -3.264 4.943 -1.714 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -3.154 6.349 -3.734 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -2.033 6.913 -2.472 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.413 6.006 -3.872 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -3.713 3.959 -3.930 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.996 3.513 -4.074 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.005 2.771 -2.809 1.00 0.00 H new ATOM 176 N TYR A 14 1.719 5.996 -2.926 1.00 0.00 N ATOM 177 CA TYR A 14 2.760 6.971 -2.618 1.00 0.00 C ATOM 178 C TYR A 14 2.315 7.917 -1.506 1.00 0.00 C ATOM 179 O TYR A 14 3.139 8.549 -0.845 1.00 0.00 O ATOM 180 CB TYR A 14 3.118 7.762 -3.875 1.00 0.00 C ATOM 181 CG TYR A 14 4.305 7.204 -4.626 1.00 0.00 C ATOM 182 CD1 TYR A 14 4.192 6.037 -5.370 1.00 0.00 C ATOM 183 CD2 TYR A 14 5.537 7.846 -4.594 1.00 0.00 C ATOM 184 CE1 TYR A 14 5.273 5.523 -6.061 1.00 0.00 C ATOM 185 CE2 TYR A 14 6.622 7.339 -5.283 1.00 0.00 C ATOM 186 CZ TYR A 14 6.485 6.178 -6.015 1.00 0.00 C ATOM 187 OH TYR A 14 7.564 5.671 -6.701 1.00 0.00 O ATOM 0 H TYR A 14 1.467 5.950 -3.913 1.00 0.00 H new ATOM 0 HA TYR A 14 3.642 6.434 -2.269 1.00 0.00 H new ATOM 0 HB2 TYR A 14 2.255 7.781 -4.540 1.00 0.00 H new ATOM 0 HB3 TYR A 14 3.328 8.795 -3.596 1.00 0.00 H new ATOM 0 HD1 TYR A 14 3.243 5.522 -5.409 1.00 0.00 H new ATOM 0 HD2 TYR A 14 5.648 8.755 -4.022 1.00 0.00 H new ATOM 0 HE1 TYR A 14 5.169 4.613 -6.634 1.00 0.00 H new ATOM 0 HE2 TYR A 14 7.573 7.849 -5.249 1.00 0.00 H new ATOM 0 HH TYR A 14 8.341 6.253 -6.565 1.00 0.00 H new ATOM 197 N SER A 15 1.006 7.997 -1.298 1.00 0.00 N ATOM 198 CA SER A 15 0.441 8.850 -0.260 1.00 0.00 C ATOM 199 C SER A 15 -0.604 8.081 0.541 1.00 0.00 C ATOM 200 O SER A 15 -0.995 6.978 0.160 1.00 0.00 O ATOM 201 CB SER A 15 -0.188 10.099 -0.880 1.00 0.00 C ATOM 202 OG SER A 15 -0.678 9.830 -2.183 1.00 0.00 O ATOM 0 H SER A 15 0.313 7.478 -1.838 1.00 0.00 H new ATOM 0 HA SER A 15 1.243 9.159 0.410 1.00 0.00 H new ATOM 0 HB2 SER A 15 -1.002 10.452 -0.247 1.00 0.00 H new ATOM 0 HB3 SER A 15 0.551 10.899 -0.924 1.00 0.00 H new ATOM 0 HG SER A 15 -1.077 10.643 -2.557 1.00 0.00 H new ATOM 208 N ALA A 16 -1.053 8.665 1.648 1.00 0.00 N ATOM 209 CA ALA A 16 -2.055 8.026 2.492 1.00 0.00 C ATOM 210 C ALA A 16 -3.249 7.571 1.662 1.00 0.00 C ATOM 211 O ALA A 16 -3.647 8.248 0.713 1.00 0.00 O ATOM 212 CB ALA A 16 -2.502 8.975 3.593 1.00 0.00 C ATOM 0 H ALA A 16 -0.739 9.577 1.980 1.00 0.00 H new ATOM 0 HA ALA A 16 -1.606 7.146 2.952 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -3.250 8.484 4.215 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.644 9.250 4.206 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -2.932 9.872 3.148 1.00 0.00 H new ATOM 218 N CYS A 17 -3.806 6.416 2.020 1.00 0.00 N ATOM 219 CA CYS A 17 -4.952 5.857 1.305 1.00 0.00 C ATOM 220 C CYS A 17 -6.006 6.928 1.025 1.00 0.00 C ATOM 221 O CYS A 17 -6.452 7.624 1.938 1.00 0.00 O ATOM 222 CB CYS A 17 -5.570 4.712 2.109 1.00 0.00 C ATOM 223 SG CYS A 17 -5.430 3.080 1.310 1.00 0.00 S ATOM 0 H CYS A 17 -3.482 5.848 2.803 1.00 0.00 H new ATOM 0 HA CYS A 17 -4.596 5.473 0.349 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -5.090 4.668 3.086 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -6.624 4.931 2.281 1.00 0.00 H new ATOM 228 N PRO A 18 -6.415 7.081 -0.249 1.00 0.00 N ATOM 229 CA PRO A 18 -7.405 8.070 -0.650 1.00 0.00 C ATOM 230 C PRO A 18 -8.833 7.531 -0.597 1.00 0.00 C ATOM 231 O PRO A 18 -9.611 7.902 0.282 1.00 0.00 O ATOM 232 CB PRO A 18 -6.997 8.391 -2.087 1.00 0.00 C ATOM 233 CG PRO A 18 -6.299 7.164 -2.598 1.00 0.00 C ATOM 234 CD PRO A 18 -5.936 6.307 -1.405 1.00 0.00 C ATOM 0 HA PRO A 18 -7.418 8.935 0.013 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -7.869 8.628 -2.697 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -6.338 9.259 -2.122 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -6.946 6.613 -3.281 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -5.405 7.438 -3.157 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -6.415 5.329 -1.456 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -4.861 6.133 -1.351 1.00 0.00 H new ATOM 242 N ILE A 19 -9.172 6.660 -1.547 1.00 0.00 N ATOM 243 CA ILE A 19 -10.506 6.069 -1.616 1.00 0.00 C ATOM 244 C ILE A 19 -10.876 5.363 -0.307 1.00 0.00 C ATOM 245 O ILE A 19 -10.151 5.453 0.684 1.00 0.00 O ATOM 246 CB ILE A 19 -10.610 5.086 -2.802 1.00 0.00 C ATOM 247 CG1 ILE A 19 -12.050 5.015 -3.319 1.00 0.00 C ATOM 248 CG2 ILE A 19 -10.106 3.702 -2.418 1.00 0.00 C ATOM 249 CD1 ILE A 19 -12.484 6.252 -4.075 1.00 0.00 C ATOM 0 H ILE A 19 -8.537 6.348 -2.282 1.00 0.00 H new ATOM 0 HA ILE A 19 -11.215 6.882 -1.772 1.00 0.00 H new ATOM 0 HB ILE A 19 -9.974 5.461 -3.604 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -12.151 4.147 -3.971 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -12.723 4.860 -2.476 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -10.192 3.033 -3.274 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -9.062 3.767 -2.112 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -10.702 3.314 -1.592 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -13.514 6.130 -4.411 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -12.416 7.121 -3.421 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -11.835 6.397 -4.939 1.00 0.00 H new ATOM 261 N PHE A 20 -12.009 4.664 -0.305 1.00 0.00 N ATOM 262 CA PHE A 20 -12.470 3.952 0.884 1.00 0.00 C ATOM 263 C PHE A 20 -11.655 2.682 1.134 1.00 0.00 C ATOM 264 O PHE A 20 -12.179 1.690 1.640 1.00 0.00 O ATOM 265 CB PHE A 20 -13.955 3.601 0.750 1.00 0.00 C ATOM 266 CG PHE A 20 -14.339 3.101 -0.614 1.00 0.00 C ATOM 267 CD1 PHE A 20 -14.087 1.789 -0.982 1.00 0.00 C ATOM 268 CD2 PHE A 20 -14.953 3.943 -1.528 1.00 0.00 C ATOM 269 CE1 PHE A 20 -14.440 1.326 -2.235 1.00 0.00 C ATOM 270 CE2 PHE A 20 -15.309 3.486 -2.782 1.00 0.00 C ATOM 271 CZ PHE A 20 -15.052 2.175 -3.136 1.00 0.00 C ATOM 0 H PHE A 20 -12.624 4.576 -1.114 1.00 0.00 H new ATOM 0 HA PHE A 20 -12.330 4.614 1.738 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -14.207 2.841 1.490 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -14.550 4.484 0.984 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -13.609 1.121 -0.281 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -15.155 4.969 -1.256 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -14.238 0.301 -2.510 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -15.787 4.152 -3.485 1.00 0.00 H new ATOM 0 HZ PHE A 20 -15.329 1.815 -4.116 1.00 0.00 H new ATOM 281 N THR A 21 -10.370 2.721 0.788 1.00 0.00 N ATOM 282 CA THR A 21 -9.489 1.578 0.988 1.00 0.00 C ATOM 283 C THR A 21 -8.999 1.523 2.434 1.00 0.00 C ATOM 284 O THR A 21 -9.695 1.974 3.344 1.00 0.00 O ATOM 285 CB THR A 21 -8.279 1.630 0.036 1.00 0.00 C ATOM 286 OG1 THR A 21 -7.990 2.988 -0.316 1.00 0.00 O ATOM 287 CG2 THR A 21 -8.547 0.820 -1.223 1.00 0.00 C ATOM 0 H THR A 21 -9.918 3.533 0.368 1.00 0.00 H new ATOM 0 HA THR A 21 -10.065 0.679 0.768 1.00 0.00 H new ATOM 0 HB THR A 21 -7.420 1.199 0.551 1.00 0.00 H new ATOM 0 HG1 THR A 21 -7.211 3.298 0.190 1.00 0.00 H new ATOM 0 HG21 THR A 21 -7.679 0.871 -1.880 1.00 0.00 H new ATOM 0 HG22 THR A 21 -8.737 -0.219 -0.954 1.00 0.00 H new ATOM 0 HG23 THR A 21 -9.417 1.226 -1.739 1.00 0.00 H new ATOM 295 N LYS A 22 -7.804 0.974 2.648 1.00 0.00 N ATOM 296 CA LYS A 22 -7.249 0.875 3.991 1.00 0.00 C ATOM 297 C LYS A 22 -5.770 0.511 3.944 1.00 0.00 C ATOM 298 O LYS A 22 -5.409 -0.620 3.616 1.00 0.00 O ATOM 299 CB LYS A 22 -8.023 -0.165 4.808 1.00 0.00 C ATOM 300 CG LYS A 22 -7.329 -0.584 6.095 1.00 0.00 C ATOM 301 CD LYS A 22 -7.093 0.601 7.018 1.00 0.00 C ATOM 302 CE LYS A 22 -7.764 0.399 8.367 1.00 0.00 C ATOM 303 NZ LYS A 22 -7.014 -0.562 9.222 1.00 0.00 N ATOM 0 H LYS A 22 -7.208 0.594 1.913 1.00 0.00 H new ATOM 0 HA LYS A 22 -7.346 1.848 4.472 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -9.006 0.238 5.052 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -8.186 -1.049 4.191 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -7.935 -1.330 6.609 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -6.376 -1.056 5.857 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -6.022 0.744 7.161 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -7.477 1.509 6.552 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -7.842 1.357 8.881 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -8.780 0.034 8.216 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -7.504 -0.672 10.133 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -6.961 -1.484 8.744 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -6.052 -0.202 9.388 1.00 0.00 H new ATOM 317 N ILE A 23 -4.918 1.475 4.278 1.00 0.00 N ATOM 318 CA ILE A 23 -3.479 1.248 4.279 1.00 0.00 C ATOM 319 C ILE A 23 -3.089 0.281 5.391 1.00 0.00 C ATOM 320 O ILE A 23 -3.603 0.359 6.507 1.00 0.00 O ATOM 321 CB ILE A 23 -2.690 2.569 4.440 1.00 0.00 C ATOM 322 CG1 ILE A 23 -1.211 2.284 4.754 1.00 0.00 C ATOM 323 CG2 ILE A 23 -3.328 3.452 5.505 1.00 0.00 C ATOM 324 CD1 ILE A 23 -0.884 2.236 6.232 1.00 0.00 C ATOM 0 H ILE A 23 -5.199 2.417 4.550 1.00 0.00 H new ATOM 0 HA ILE A 23 -3.222 0.813 3.313 1.00 0.00 H new ATOM 0 HB ILE A 23 -2.728 3.112 3.496 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -0.933 1.332 4.302 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -0.597 3.052 4.283 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -2.757 4.376 5.602 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -4.353 3.687 5.217 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -3.331 2.926 6.460 1.00 0.00 H new ATOM 0 HD11 ILE A 23 0.178 2.030 6.363 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -1.127 3.195 6.690 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -1.468 1.448 6.708 1.00 0.00 H new ATOM 336 N GLN A 24 -2.177 -0.629 5.075 1.00 0.00 N ATOM 337 CA GLN A 24 -1.711 -1.616 6.039 1.00 0.00 C ATOM 338 C GLN A 24 -0.280 -1.320 6.469 1.00 0.00 C ATOM 339 O GLN A 24 -0.029 -0.923 7.608 1.00 0.00 O ATOM 340 CB GLN A 24 -1.785 -3.013 5.426 1.00 0.00 C ATOM 341 CG GLN A 24 -2.687 -3.975 6.185 1.00 0.00 C ATOM 342 CD GLN A 24 -4.007 -3.350 6.600 1.00 0.00 C ATOM 343 OE1 GLN A 24 -4.518 -3.620 7.686 1.00 0.00 O ATOM 344 NE2 GLN A 24 -4.566 -2.512 5.735 1.00 0.00 N ATOM 0 H GLN A 24 -1.744 -0.704 4.155 1.00 0.00 H new ATOM 0 HA GLN A 24 -2.354 -1.568 6.918 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -2.142 -2.930 4.400 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -0.780 -3.432 5.381 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -2.885 -4.847 5.562 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -2.164 -4.330 7.073 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -4.107 -2.317 4.845 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -5.454 -2.064 5.960 1.00 0.00 H new ATOM 353 N GLY A 25 0.651 -1.519 5.545 1.00 0.00 N ATOM 354 CA GLY A 25 2.052 -1.273 5.831 1.00 0.00 C ATOM 355 C GLY A 25 2.717 -0.440 4.755 1.00 0.00 C ATOM 356 O GLY A 25 2.082 0.424 4.152 1.00 0.00 O ATOM 0 H GLY A 25 0.460 -1.848 4.598 1.00 0.00 H new ATOM 0 HA2 GLY A 25 2.141 -0.763 6.790 1.00 0.00 H new ATOM 0 HA3 GLY A 25 2.574 -2.225 5.926 1.00 0.00 H new ATOM 360 N THR A 26 3.997 -0.699 4.512 1.00 0.00 N ATOM 361 CA THR A 26 4.742 0.038 3.501 1.00 0.00 C ATOM 362 C THR A 26 5.150 -0.866 2.344 1.00 0.00 C ATOM 363 O THR A 26 5.396 -2.059 2.527 1.00 0.00 O ATOM 364 CB THR A 26 5.999 0.697 4.098 1.00 0.00 C ATOM 365 OG1 THR A 26 6.674 -0.226 4.961 1.00 0.00 O ATOM 366 CG2 THR A 26 5.631 1.951 4.877 1.00 0.00 C ATOM 0 H THR A 26 4.538 -1.412 5.001 1.00 0.00 H new ATOM 0 HA THR A 26 4.078 0.817 3.126 1.00 0.00 H new ATOM 0 HB THR A 26 6.661 0.977 3.279 1.00 0.00 H new ATOM 0 HG1 THR A 26 7.473 0.200 5.335 1.00 0.00 H new ATOM 0 HG21 THR A 26 6.534 2.401 5.290 1.00 0.00 H new ATOM 0 HG22 THR A 26 5.143 2.663 4.211 1.00 0.00 H new ATOM 0 HG23 THR A 26 4.952 1.689 5.688 1.00 0.00 H new ATOM 374 N CYS A 27 5.212 -0.284 1.153 1.00 0.00 N ATOM 375 CA CYS A 27 5.583 -1.020 -0.050 1.00 0.00 C ATOM 376 C CYS A 27 7.079 -0.892 -0.331 1.00 0.00 C ATOM 377 O CYS A 27 7.885 -1.673 0.174 1.00 0.00 O ATOM 378 CB CYS A 27 4.780 -0.505 -1.246 1.00 0.00 C ATOM 379 SG CYS A 27 5.156 -1.346 -2.819 1.00 0.00 S ATOM 0 H CYS A 27 5.009 0.703 0.994 1.00 0.00 H new ATOM 0 HA CYS A 27 5.355 -2.074 0.110 1.00 0.00 H new ATOM 0 HB2 CYS A 27 3.717 -0.619 -1.032 1.00 0.00 H new ATOM 0 HB3 CYS A 27 4.969 0.562 -1.364 1.00 0.00 H new ATOM 384 N TYR A 28 7.437 0.099 -1.147 1.00 0.00 N ATOM 385 CA TYR A 28 8.831 0.343 -1.510 1.00 0.00 C ATOM 386 C TYR A 28 9.683 0.674 -0.283 1.00 0.00 C ATOM 387 O TYR A 28 9.345 0.305 0.842 1.00 0.00 O ATOM 388 CB TYR A 28 8.916 1.482 -2.529 1.00 0.00 C ATOM 389 CG TYR A 28 7.912 1.365 -3.656 1.00 0.00 C ATOM 390 CD1 TYR A 28 7.866 0.231 -4.458 1.00 0.00 C ATOM 391 CD2 TYR A 28 7.011 2.390 -3.917 1.00 0.00 C ATOM 392 CE1 TYR A 28 6.951 0.122 -5.487 1.00 0.00 C ATOM 393 CE2 TYR A 28 6.092 2.287 -4.944 1.00 0.00 C ATOM 394 CZ TYR A 28 6.066 1.152 -5.726 1.00 0.00 C ATOM 395 OH TYR A 28 5.153 1.046 -6.750 1.00 0.00 O ATOM 0 H TYR A 28 6.775 0.749 -1.571 1.00 0.00 H new ATOM 0 HA TYR A 28 9.225 -0.572 -1.953 1.00 0.00 H new ATOM 0 HB2 TYR A 28 8.763 2.431 -2.014 1.00 0.00 H new ATOM 0 HB3 TYR A 28 9.921 1.507 -2.950 1.00 0.00 H new ATOM 0 HD1 TYR A 28 8.557 -0.578 -4.274 1.00 0.00 H new ATOM 0 HD2 TYR A 28 7.029 3.281 -3.308 1.00 0.00 H new ATOM 0 HE1 TYR A 28 6.929 -0.766 -6.102 1.00 0.00 H new ATOM 0 HE2 TYR A 28 5.397 3.092 -5.133 1.00 0.00 H new ATOM 0 HH TYR A 28 4.603 1.857 -6.783 1.00 0.00 H new ATOM 405 N ARG A 29 10.794 1.371 -0.515 1.00 0.00 N ATOM 406 CA ARG A 29 11.704 1.756 0.560 1.00 0.00 C ATOM 407 C ARG A 29 10.956 2.430 1.707 1.00 0.00 C ATOM 408 O ARG A 29 11.204 2.139 2.877 1.00 0.00 O ATOM 409 CB ARG A 29 12.791 2.691 0.025 1.00 0.00 C ATOM 410 CG ARG A 29 14.179 2.070 0.023 1.00 0.00 C ATOM 411 CD ARG A 29 14.774 2.031 1.422 1.00 0.00 C ATOM 412 NE ARG A 29 14.724 3.337 2.074 1.00 0.00 N ATOM 413 CZ ARG A 29 15.559 4.332 1.796 1.00 0.00 C ATOM 414 NH1 ARG A 29 16.506 4.173 0.881 1.00 0.00 N ATOM 415 NH2 ARG A 29 15.448 5.490 2.433 1.00 0.00 N ATOM 0 H ARG A 29 11.086 1.681 -1.442 1.00 0.00 H new ATOM 0 HA ARG A 29 12.168 0.848 0.945 1.00 0.00 H new ATOM 0 HB2 ARG A 29 12.534 2.990 -0.991 1.00 0.00 H new ATOM 0 HB3 ARG A 29 12.808 3.598 0.629 1.00 0.00 H new ATOM 0 HG2 ARG A 29 14.126 1.058 -0.379 1.00 0.00 H new ATOM 0 HG3 ARG A 29 14.833 2.641 -0.636 1.00 0.00 H new ATOM 0 HD2 ARG A 29 14.232 1.303 2.026 1.00 0.00 H new ATOM 0 HD3 ARG A 29 15.809 1.693 1.367 1.00 0.00 H new ATOM 0 HE ARG A 29 14.007 3.494 2.783 1.00 0.00 H new ATOM 0 HH11 ARG A 29 16.595 3.284 0.388 1.00 0.00 H new ATOM 0 HH12 ARG A 29 17.145 4.939 0.670 1.00 0.00 H new ATOM 0 HH21 ARG A 29 14.721 5.617 3.137 1.00 0.00 H new ATOM 0 HH22 ARG A 29 16.090 6.253 2.219 1.00 0.00 H new ATOM 429 N GLY A 30 10.043 3.330 1.362 1.00 0.00 N ATOM 430 CA GLY A 30 9.273 4.031 2.375 1.00 0.00 C ATOM 431 C GLY A 30 8.632 5.300 1.848 1.00 0.00 C ATOM 432 O GLY A 30 8.377 6.235 2.608 1.00 0.00 O ATOM 0 H GLY A 30 9.821 3.588 0.400 1.00 0.00 H new ATOM 0 HA2 GLY A 30 8.497 3.369 2.759 1.00 0.00 H new ATOM 0 HA3 GLY A 30 9.924 4.279 3.214 1.00 0.00 H new ATOM 436 N LYS A 31 8.370 5.333 0.546 1.00 0.00 N ATOM 437 CA LYS A 31 7.753 6.496 -0.081 1.00 0.00 C ATOM 438 C LYS A 31 6.290 6.219 -0.408 1.00 0.00 C ATOM 439 O LYS A 31 5.518 7.139 -0.681 1.00 0.00 O ATOM 440 CB LYS A 31 8.509 6.878 -1.355 1.00 0.00 C ATOM 441 CG LYS A 31 9.967 7.232 -1.112 1.00 0.00 C ATOM 442 CD LYS A 31 10.212 8.724 -1.268 1.00 0.00 C ATOM 443 CE LYS A 31 10.715 9.064 -2.661 1.00 0.00 C ATOM 444 NZ LYS A 31 11.894 9.973 -2.620 1.00 0.00 N ATOM 0 H LYS A 31 8.575 4.567 -0.096 1.00 0.00 H new ATOM 0 HA LYS A 31 7.801 7.327 0.622 1.00 0.00 H new ATOM 0 HB2 LYS A 31 8.457 6.049 -2.061 1.00 0.00 H new ATOM 0 HB3 LYS A 31 8.010 7.727 -1.823 1.00 0.00 H new ATOM 0 HG2 LYS A 31 10.256 6.918 -0.109 1.00 0.00 H new ATOM 0 HG3 LYS A 31 10.597 6.684 -1.812 1.00 0.00 H new ATOM 0 HD2 LYS A 31 9.288 9.268 -1.071 1.00 0.00 H new ATOM 0 HD3 LYS A 31 10.940 9.054 -0.527 1.00 0.00 H new ATOM 0 HE2 LYS A 31 10.983 8.146 -3.184 1.00 0.00 H new ATOM 0 HE3 LYS A 31 9.914 9.534 -3.231 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 12.206 10.181 -3.590 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 11.632 10.860 -2.143 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 12.668 9.515 -2.098 1.00 0.00 H new ATOM 458 N ALA A 32 5.917 4.944 -0.378 1.00 0.00 N ATOM 459 CA ALA A 32 4.549 4.537 -0.670 1.00 0.00 C ATOM 460 C ALA A 32 4.111 3.413 0.259 1.00 0.00 C ATOM 461 O ALA A 32 4.786 2.391 0.364 1.00 0.00 O ATOM 462 CB ALA A 32 4.430 4.098 -2.122 1.00 0.00 C ATOM 0 H ALA A 32 6.546 4.173 -0.154 1.00 0.00 H new ATOM 0 HA ALA A 32 3.893 5.392 -0.506 1.00 0.00 H new ATOM 0 HB1 ALA A 32 3.403 3.796 -2.328 1.00 0.00 H new ATOM 0 HB2 ALA A 32 4.703 4.926 -2.776 1.00 0.00 H new ATOM 0 HB3 ALA A 32 5.099 3.257 -2.304 1.00 0.00 H new ATOM 468 N LYS A 33 2.979 3.604 0.930 1.00 0.00 N ATOM 469 CA LYS A 33 2.462 2.594 1.846 1.00 0.00 C ATOM 470 C LYS A 33 1.481 1.673 1.136 1.00 0.00 C ATOM 471 O LYS A 33 0.576 2.133 0.440 1.00 0.00 O ATOM 472 CB LYS A 33 1.778 3.242 3.051 1.00 0.00 C ATOM 473 CG LYS A 33 1.879 4.760 3.087 1.00 0.00 C ATOM 474 CD LYS A 33 2.143 5.280 4.495 1.00 0.00 C ATOM 475 CE LYS A 33 1.337 4.524 5.542 1.00 0.00 C ATOM 476 NZ LYS A 33 0.664 5.444 6.499 1.00 0.00 N ATOM 0 H LYS A 33 2.405 4.444 0.857 1.00 0.00 H new ATOM 0 HA LYS A 33 3.310 2.007 2.199 1.00 0.00 H new ATOM 0 HB2 LYS A 33 0.725 2.959 3.052 1.00 0.00 H new ATOM 0 HB3 LYS A 33 2.217 2.839 3.964 1.00 0.00 H new ATOM 0 HG2 LYS A 33 2.680 5.086 2.424 1.00 0.00 H new ATOM 0 HG3 LYS A 33 0.954 5.194 2.707 1.00 0.00 H new ATOM 0 HD2 LYS A 33 3.206 5.191 4.721 1.00 0.00 H new ATOM 0 HD3 LYS A 33 1.895 6.340 4.542 1.00 0.00 H new ATOM 0 HE2 LYS A 33 0.589 3.906 5.046 1.00 0.00 H new ATOM 0 HE3 LYS A 33 1.996 3.850 6.089 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 0.126 4.889 7.195 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 1.379 6.017 6.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 0.016 6.071 5.981 1.00 0.00 H new ATOM 490 N CYS A 34 1.664 0.371 1.322 1.00 0.00 N ATOM 491 CA CYS A 34 0.792 -0.619 0.702 1.00 0.00 C ATOM 492 C CYS A 34 -0.667 -0.361 1.072 1.00 0.00 C ATOM 493 O CYS A 34 -1.029 -0.367 2.248 1.00 0.00 O ATOM 494 CB CYS A 34 1.209 -2.029 1.128 1.00 0.00 C ATOM 495 SG CYS A 34 -0.170 -3.209 1.263 1.00 0.00 S ATOM 0 H CYS A 34 2.408 -0.024 1.897 1.00 0.00 H new ATOM 0 HA CYS A 34 0.889 -0.535 -0.380 1.00 0.00 H new ATOM 0 HB2 CYS A 34 1.932 -2.414 0.409 1.00 0.00 H new ATOM 0 HB3 CYS A 34 1.717 -1.970 2.091 1.00 0.00 H new ATOM 500 N CYS A 35 -1.499 -0.127 0.059 1.00 0.00 N ATOM 501 CA CYS A 35 -2.917 0.141 0.278 1.00 0.00 C ATOM 502 C CYS A 35 -3.785 -0.866 -0.467 1.00 0.00 C ATOM 503 O CYS A 35 -3.469 -1.261 -1.588 1.00 0.00 O ATOM 504 CB CYS A 35 -3.264 1.562 -0.179 1.00 0.00 C ATOM 505 SG CYS A 35 -3.428 2.767 1.178 1.00 0.00 S ATOM 0 H CYS A 35 -1.215 -0.118 -0.921 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.117 0.047 1.345 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -2.492 1.909 -0.866 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.199 1.533 -0.739 1.00 0.00 H new ATOM 510 N LYS A 36 -4.882 -1.276 0.162 1.00 0.00 N ATOM 511 CA LYS A 36 -5.796 -2.236 -0.448 1.00 0.00 C ATOM 512 C LYS A 36 -7.222 -2.025 0.054 1.00 0.00 C ATOM 513 O LYS A 36 -7.386 -1.391 1.117 1.00 0.00 O ATOM 514 CB LYS A 36 -5.336 -3.670 -0.159 1.00 0.00 C ATOM 515 CG LYS A 36 -5.855 -4.231 1.156 1.00 0.00 C ATOM 516 CD LYS A 36 -4.721 -4.717 2.044 1.00 0.00 C ATOM 517 CE LYS A 36 -4.132 -3.583 2.867 1.00 0.00 C ATOM 518 NZ LYS A 36 -3.087 -2.834 2.113 1.00 0.00 N ATOM 519 OXT LYS A 36 -8.162 -2.496 -0.621 1.00 0.00 O ATOM 0 H LYS A 36 -5.159 -0.960 1.091 1.00 0.00 H new ATOM 0 HA LYS A 36 -5.787 -2.076 -1.526 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -5.663 -4.317 -0.973 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -4.246 -3.696 -0.149 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -6.425 -3.464 1.680 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -6.540 -5.055 0.956 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -5.088 -5.498 2.710 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -3.941 -5.164 1.428 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -4.927 -2.898 3.163 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -3.700 -3.986 3.783 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -3.117 -1.830 2.383 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -2.150 -3.225 2.337 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -3.264 -2.924 1.092 1.00 0.00 H new TER 533 LYS A 36