USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 226 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 NoAdj-H: A 1 SER H1 : A 1 SER N : A 34 GLY C :(NH2R) USER MOD NoAdj-H: A 1 SER H2 : A 1 SER N : A 34 GLY C :(NH2R) USER MOD Set 1.1: A 1 SER OG : rot 180:sc= -0.09 USER MOD Set 1.2: A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER N :NH3+ -139:sc= 0.248 (180deg=0) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot -110:sc= 0.666 USER MOD Single : A 30 ASN : amide:sc=-0.00892 K(o=-0.0089,f=-2) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 3.546 0.672 -1.262 1.00 0.00 N ATOM 2 CA SER A 1 2.916 1.948 -1.647 1.00 0.00 C ATOM 3 C SER A 1 2.350 1.937 -3.077 1.00 0.00 C ATOM 4 O SER A 1 2.948 1.366 -3.995 1.00 0.00 O ATOM 5 CB SER A 1 3.901 3.110 -1.452 1.00 0.00 C ATOM 6 OG SER A 1 5.196 2.820 -1.964 1.00 0.00 O ATOM 0 H3 SER A 1 3.291 0.441 -0.281 1.00 0.00 H new ATOM 0 HA SER A 1 2.061 2.090 -0.986 1.00 0.00 H new ATOM 0 HB2 SER A 1 3.510 4.000 -1.945 1.00 0.00 H new ATOM 0 HB3 SER A 1 3.978 3.342 -0.390 1.00 0.00 H new ATOM 0 HG SER A 1 5.785 3.589 -1.818 1.00 0.00 H new ATOM 12 N GLY A 2 1.197 2.593 -3.268 1.00 0.00 N ATOM 13 CA GLY A 2 0.475 2.684 -4.544 1.00 0.00 C ATOM 14 C GLY A 2 -0.128 4.070 -4.786 1.00 0.00 C ATOM 15 O GLY A 2 0.368 4.828 -5.622 1.00 0.00 O ATOM 0 H GLY A 2 0.726 3.091 -2.513 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.156 2.441 -5.360 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -0.320 1.939 -4.560 1.00 0.00 H new ATOM 19 N SER A 3 -1.203 4.401 -4.065 1.00 0.00 N ATOM 20 CA SER A 3 -1.937 5.671 -4.188 1.00 0.00 C ATOM 21 C SER A 3 -1.167 6.845 -3.558 1.00 0.00 C ATOM 22 O SER A 3 -1.183 7.044 -2.343 1.00 0.00 O ATOM 23 CB SER A 3 -3.337 5.545 -3.569 1.00 0.00 C ATOM 24 OG SER A 3 -4.101 4.548 -4.236 1.00 0.00 O ATOM 0 H SER A 3 -1.600 3.779 -3.360 1.00 0.00 H new ATOM 0 HA SER A 3 -2.041 5.887 -5.251 1.00 0.00 H new ATOM 0 HB2 SER A 3 -3.250 5.295 -2.512 1.00 0.00 H new ATOM 0 HB3 SER A 3 -3.852 6.504 -3.628 1.00 0.00 H new ATOM 0 HG SER A 3 -4.988 4.485 -3.823 1.00 0.00 H new ATOM 30 N ASP A 4 -0.488 7.642 -4.388 1.00 0.00 N ATOM 31 CA ASP A 4 0.375 8.770 -3.988 1.00 0.00 C ATOM 32 C ASP A 4 -0.338 9.873 -3.171 1.00 0.00 C ATOM 33 O ASP A 4 0.307 10.614 -2.425 1.00 0.00 O ATOM 34 CB ASP A 4 1.004 9.354 -5.263 1.00 0.00 C ATOM 35 CG ASP A 4 2.051 10.443 -4.967 1.00 0.00 C ATOM 36 OD1 ASP A 4 3.141 10.108 -4.440 1.00 0.00 O ATOM 37 OD2 ASP A 4 1.806 11.627 -5.298 1.00 0.00 O ATOM 0 H ASP A 4 -0.522 7.518 -5.400 1.00 0.00 H new ATOM 0 HA ASP A 4 1.132 8.379 -3.308 1.00 0.00 H new ATOM 0 HB2 ASP A 4 1.473 8.551 -5.832 1.00 0.00 H new ATOM 0 HB3 ASP A 4 0.218 9.773 -5.891 1.00 0.00 H new ATOM 42 N GLY A 5 -1.671 9.963 -3.263 1.00 0.00 N ATOM 43 CA GLY A 5 -2.512 10.906 -2.512 1.00 0.00 C ATOM 44 C GLY A 5 -2.775 10.541 -1.039 1.00 0.00 C ATOM 45 O GLY A 5 -3.472 11.289 -0.348 1.00 0.00 O ATOM 0 H GLY A 5 -2.213 9.361 -3.883 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -2.042 11.889 -2.545 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -3.471 10.994 -3.022 1.00 0.00 H new ATOM 49 N GLY A 6 -2.245 9.414 -0.546 1.00 0.00 N ATOM 50 CA GLY A 6 -2.401 8.928 0.833 1.00 0.00 C ATOM 51 C GLY A 6 -1.131 8.289 1.415 1.00 0.00 C ATOM 52 O GLY A 6 -0.044 8.389 0.841 1.00 0.00 O ATOM 0 H GLY A 6 -1.674 8.791 -1.118 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -2.702 9.760 1.469 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -3.209 8.197 0.861 1.00 0.00 H new ATOM 56 N VAL A 7 -1.255 7.702 2.612 1.00 0.00 N ATOM 57 CA VAL A 7 -0.149 7.111 3.394 1.00 0.00 C ATOM 58 C VAL A 7 -0.194 5.578 3.402 1.00 0.00 C ATOM 59 O VAL A 7 -1.256 4.967 3.534 1.00 0.00 O ATOM 60 CB VAL A 7 -0.103 7.665 4.836 1.00 0.00 C ATOM 61 CG1 VAL A 7 0.243 9.158 4.832 1.00 0.00 C ATOM 62 CG2 VAL A 7 -1.404 7.473 5.630 1.00 0.00 C ATOM 0 H VAL A 7 -2.156 7.620 3.083 1.00 0.00 H new ATOM 0 HA VAL A 7 0.771 7.408 2.891 1.00 0.00 H new ATOM 0 HB VAL A 7 0.671 7.081 5.334 1.00 0.00 H new ATOM 0 HG11 VAL A 7 0.270 9.528 5.857 1.00 0.00 H new ATOM 0 HG12 VAL A 7 1.218 9.304 4.367 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -0.513 9.705 4.269 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -1.285 7.890 6.630 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -2.221 7.983 5.119 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -1.631 6.410 5.705 1.00 0.00 H new ATOM 72 N CYS A 8 0.976 4.951 3.270 1.00 0.00 N ATOM 73 CA CYS A 8 1.164 3.498 3.258 1.00 0.00 C ATOM 74 C CYS A 8 2.298 3.076 4.214 1.00 0.00 C ATOM 75 O CYS A 8 3.470 3.308 3.896 1.00 0.00 O ATOM 76 CB CYS A 8 1.450 3.018 1.823 1.00 0.00 C ATOM 77 SG CYS A 8 1.986 1.287 1.731 1.00 0.00 S ATOM 0 H CYS A 8 1.853 5.461 3.164 1.00 0.00 H new ATOM 0 HA CYS A 8 0.246 3.027 3.610 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.550 3.144 1.220 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.220 3.652 1.383 1.00 0.00 H new ATOM 82 N PRO A 9 1.989 2.486 5.386 1.00 0.00 N ATOM 83 CA PRO A 9 2.976 1.814 6.235 1.00 0.00 C ATOM 84 C PRO A 9 3.704 0.712 5.443 1.00 0.00 C ATOM 85 O PRO A 9 3.088 -0.285 5.054 1.00 0.00 O ATOM 86 CB PRO A 9 2.187 1.253 7.430 1.00 0.00 C ATOM 87 CG PRO A 9 0.932 2.123 7.476 1.00 0.00 C ATOM 88 CD PRO A 9 0.674 2.437 6.005 1.00 0.00 C ATOM 0 HA PRO A 9 3.756 2.493 6.581 1.00 0.00 H new ATOM 0 HB2 PRO A 9 1.940 0.201 7.288 1.00 0.00 H new ATOM 0 HB3 PRO A 9 2.758 1.324 8.356 1.00 0.00 H new ATOM 0 HG2 PRO A 9 0.092 1.596 7.929 1.00 0.00 H new ATOM 0 HG3 PRO A 9 1.091 3.030 8.060 1.00 0.00 H new ATOM 0 HD2 PRO A 9 0.050 1.672 5.543 1.00 0.00 H new ATOM 0 HD3 PRO A 9 0.150 3.386 5.892 1.00 0.00 H new ATOM 96 N LYS A 10 4.997 0.892 5.147 1.00 0.00 N ATOM 97 CA LYS A 10 5.790 0.003 4.269 1.00 0.00 C ATOM 98 C LYS A 10 6.264 -1.284 4.970 1.00 0.00 C ATOM 99 O LYS A 10 7.461 -1.584 5.029 1.00 0.00 O ATOM 100 CB LYS A 10 6.937 0.785 3.598 1.00 0.00 C ATOM 101 CG LYS A 10 6.409 1.900 2.679 1.00 0.00 C ATOM 102 CD LYS A 10 7.511 2.463 1.775 1.00 0.00 C ATOM 103 CE LYS A 10 6.919 3.539 0.859 1.00 0.00 C ATOM 104 NZ LYS A 10 7.917 4.037 -0.124 1.00 0.00 N ATOM 0 H LYS A 10 5.538 1.674 5.516 1.00 0.00 H new ATOM 0 HA LYS A 10 5.126 -0.348 3.479 1.00 0.00 H new ATOM 0 HB2 LYS A 10 7.578 1.220 4.365 1.00 0.00 H new ATOM 0 HB3 LYS A 10 7.554 0.099 3.019 1.00 0.00 H new ATOM 0 HG2 LYS A 10 5.598 1.510 2.064 1.00 0.00 H new ATOM 0 HG3 LYS A 10 5.991 2.703 3.286 1.00 0.00 H new ATOM 0 HD2 LYS A 10 8.312 2.886 2.381 1.00 0.00 H new ATOM 0 HD3 LYS A 10 7.951 1.664 1.178 1.00 0.00 H new ATOM 0 HE2 LYS A 10 6.058 3.132 0.329 1.00 0.00 H new ATOM 0 HE3 LYS A 10 6.557 4.371 1.463 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 7.479 4.763 -0.726 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 8.727 4.449 0.382 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 8.244 3.248 -0.717 1.00 0.00 H new ATOM 118 N ILE A 11 5.312 -2.053 5.495 1.00 0.00 N ATOM 119 CA ILE A 11 5.493 -3.420 5.998 1.00 0.00 C ATOM 120 C ILE A 11 5.530 -4.432 4.835 1.00 0.00 C ATOM 121 O ILE A 11 5.255 -4.090 3.682 1.00 0.00 O ATOM 122 CB ILE A 11 4.400 -3.770 7.044 1.00 0.00 C ATOM 123 CG1 ILE A 11 2.942 -3.367 6.712 1.00 0.00 C ATOM 124 CG2 ILE A 11 4.773 -3.112 8.384 1.00 0.00 C ATOM 125 CD1 ILE A 11 2.415 -3.845 5.355 1.00 0.00 C ATOM 0 H ILE A 11 4.349 -1.729 5.587 1.00 0.00 H new ATOM 0 HA ILE A 11 6.456 -3.480 6.505 1.00 0.00 H new ATOM 0 HB ILE A 11 4.394 -4.860 7.064 1.00 0.00 H new ATOM 0 HG12 ILE A 11 2.289 -3.757 7.493 1.00 0.00 H new ATOM 0 HG13 ILE A 11 2.867 -2.280 6.748 1.00 0.00 H new ATOM 0 HG21 ILE A 11 4.014 -3.349 9.129 1.00 0.00 H new ATOM 0 HG22 ILE A 11 5.740 -3.489 8.718 1.00 0.00 H new ATOM 0 HG23 ILE A 11 4.830 -2.031 8.255 1.00 0.00 H new ATOM 0 HD11 ILE A 11 1.387 -3.508 5.225 1.00 0.00 H new ATOM 0 HD12 ILE A 11 3.035 -3.434 4.558 1.00 0.00 H new ATOM 0 HD13 ILE A 11 2.448 -4.934 5.315 1.00 0.00 H new ATOM 137 N LEU A 12 5.881 -5.684 5.138 1.00 0.00 N ATOM 138 CA LEU A 12 5.901 -6.796 4.176 1.00 0.00 C ATOM 139 C LEU A 12 4.471 -7.274 3.859 1.00 0.00 C ATOM 140 O LEU A 12 3.980 -7.032 2.763 1.00 0.00 O ATOM 141 CB LEU A 12 6.798 -7.946 4.690 1.00 0.00 C ATOM 142 CG LEU A 12 8.305 -7.835 4.372 1.00 0.00 C ATOM 143 CD1 LEU A 12 8.588 -7.934 2.871 1.00 0.00 C ATOM 144 CD2 LEU A 12 8.952 -6.563 4.920 1.00 0.00 C ATOM 0 H LEU A 12 6.166 -5.962 6.077 1.00 0.00 H new ATOM 0 HA LEU A 12 6.334 -6.440 3.241 1.00 0.00 H new ATOM 0 HB2 LEU A 12 6.681 -8.013 5.772 1.00 0.00 H new ATOM 0 HB3 LEU A 12 6.428 -8.882 4.270 1.00 0.00 H new ATOM 0 HG LEU A 12 8.755 -8.687 4.882 1.00 0.00 H new ATOM 0 HD11 LEU A 12 9.661 -7.851 2.697 1.00 0.00 H new ATOM 0 HD12 LEU A 12 8.233 -8.894 2.496 1.00 0.00 H new ATOM 0 HD13 LEU A 12 8.072 -7.128 2.350 1.00 0.00 H new ATOM 0 HD21 LEU A 12 10.010 -6.552 4.659 1.00 0.00 H new ATOM 0 HD22 LEU A 12 8.463 -5.690 4.487 1.00 0.00 H new ATOM 0 HD23 LEU A 12 8.845 -6.539 6.004 1.00 0.00 H new ATOM 156 N LYS A 13 3.825 -7.949 4.818 1.00 0.00 N ATOM 157 CA LYS A 13 2.469 -8.541 4.783 1.00 0.00 C ATOM 158 C LYS A 13 2.100 -9.192 3.436 1.00 0.00 C ATOM 159 O LYS A 13 1.549 -8.544 2.543 1.00 0.00 O ATOM 160 CB LYS A 13 1.456 -7.476 5.242 1.00 0.00 C ATOM 161 CG LYS A 13 0.053 -8.049 5.502 1.00 0.00 C ATOM 162 CD LYS A 13 -0.956 -6.961 5.912 1.00 0.00 C ATOM 163 CE LYS A 13 -0.639 -6.241 7.232 1.00 0.00 C ATOM 164 NZ LYS A 13 -0.741 -7.145 8.410 1.00 0.00 N ATOM 0 H LYS A 13 4.272 -8.113 5.720 1.00 0.00 H new ATOM 0 HA LYS A 13 2.445 -9.381 5.477 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.823 -7.003 6.153 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.389 -6.697 4.483 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -0.304 -8.552 4.603 1.00 0.00 H new ATOM 0 HG3 LYS A 13 0.111 -8.803 6.288 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -1.010 -6.219 5.115 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -1.944 -7.415 5.992 1.00 0.00 H new ATOM 0 HE2 LYS A 13 0.367 -5.825 7.183 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -1.325 -5.403 7.360 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -0.518 -6.614 9.276 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -1.708 -7.523 8.475 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -0.068 -7.931 8.304 1.00 0.00 H new ATOM 178 N LYS A 14 2.389 -10.492 3.283 1.00 0.00 N ATOM 179 CA LYS A 14 1.975 -11.273 2.104 1.00 0.00 C ATOM 180 C LYS A 14 0.462 -11.184 1.874 1.00 0.00 C ATOM 181 O LYS A 14 -0.330 -11.256 2.818 1.00 0.00 O ATOM 182 CB LYS A 14 2.471 -12.726 2.149 1.00 0.00 C ATOM 183 CG LYS A 14 2.000 -13.549 3.362 1.00 0.00 C ATOM 184 CD LYS A 14 2.493 -15.004 3.308 1.00 0.00 C ATOM 185 CE LYS A 14 4.021 -15.108 3.419 1.00 0.00 C ATOM 186 NZ LYS A 14 4.474 -16.524 3.419 1.00 0.00 N ATOM 0 H LYS A 14 2.915 -11.032 3.970 1.00 0.00 H new ATOM 0 HA LYS A 14 2.462 -10.818 1.241 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.145 -13.231 1.240 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.561 -12.720 2.137 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.359 -13.080 4.278 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.911 -13.538 3.405 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.033 -15.571 4.117 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.167 -15.461 2.374 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.484 -14.577 2.587 1.00 0.00 H new ATOM 0 HE3 LYS A 14 4.354 -14.619 4.334 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 5.511 -16.557 3.495 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 4.051 -17.024 4.227 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 4.177 -16.983 2.534 1.00 0.00 H new ATOM 200 N CYS A 15 0.082 -11.003 0.619 1.00 0.00 N ATOM 201 CA CYS A 15 -1.289 -10.692 0.195 1.00 0.00 C ATOM 202 C CYS A 15 -1.740 -11.414 -1.089 1.00 0.00 C ATOM 203 O CYS A 15 -0.952 -12.023 -1.817 1.00 0.00 O ATOM 204 CB CYS A 15 -1.412 -9.170 0.040 1.00 0.00 C ATOM 205 SG CYS A 15 -0.239 -8.435 -1.130 1.00 0.00 S ATOM 0 H CYS A 15 0.734 -11.069 -0.163 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.961 -11.065 0.968 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.425 -8.931 -0.283 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.271 -8.706 1.016 1.00 0.00 H new ATOM 210 N ARG A 16 -3.046 -11.306 -1.356 1.00 0.00 N ATOM 211 CA ARG A 16 -3.798 -11.873 -2.489 1.00 0.00 C ATOM 212 C ARG A 16 -4.464 -10.775 -3.330 1.00 0.00 C ATOM 213 O ARG A 16 -4.673 -10.955 -4.532 1.00 0.00 O ATOM 214 CB ARG A 16 -4.906 -12.790 -1.939 1.00 0.00 C ATOM 215 CG ARG A 16 -4.455 -13.854 -0.917 1.00 0.00 C ATOM 216 CD ARG A 16 -5.630 -14.332 -0.056 1.00 0.00 C ATOM 217 NE ARG A 16 -6.144 -13.259 0.826 1.00 0.00 N ATOM 218 CZ ARG A 16 -7.146 -13.359 1.681 1.00 0.00 C ATOM 219 NH1 ARG A 16 -7.799 -14.474 1.859 1.00 0.00 N ATOM 220 NH2 ARG A 16 -7.522 -12.334 2.384 1.00 0.00 N ATOM 0 H ARG A 16 -3.658 -10.776 -0.736 1.00 0.00 H new ATOM 0 HA ARG A 16 -3.098 -12.422 -3.119 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -5.669 -12.166 -1.472 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -5.380 -13.299 -2.779 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -4.017 -14.703 -1.442 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -3.677 -13.439 -0.276 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -6.433 -14.686 -0.703 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -5.313 -15.180 0.551 1.00 0.00 H new ATOM 0 HE ARG A 16 -5.678 -12.353 0.767 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -7.541 -15.306 1.329 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -8.568 -14.514 2.528 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -7.042 -11.440 2.279 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -8.297 -12.423 3.041 1.00 0.00 H new ATOM 234 N ARG A 17 -4.825 -9.660 -2.682 1.00 0.00 N ATOM 235 CA ARG A 17 -5.611 -8.521 -3.202 1.00 0.00 C ATOM 236 C ARG A 17 -5.255 -7.236 -2.459 1.00 0.00 C ATOM 237 O ARG A 17 -4.686 -7.286 -1.374 1.00 0.00 O ATOM 238 CB ARG A 17 -7.120 -8.833 -3.086 1.00 0.00 C ATOM 239 CG ARG A 17 -7.590 -9.231 -1.671 1.00 0.00 C ATOM 240 CD ARG A 17 -9.071 -9.633 -1.651 1.00 0.00 C ATOM 241 NE ARG A 17 -9.966 -8.478 -1.862 1.00 0.00 N ATOM 242 CZ ARG A 17 -11.234 -8.485 -2.224 1.00 0.00 C ATOM 243 NH1 ARG A 17 -11.875 -9.576 -2.536 1.00 0.00 N ATOM 244 NH2 ARG A 17 -11.889 -7.362 -2.267 1.00 0.00 N ATOM 0 H ARG A 17 -4.558 -9.514 -1.708 1.00 0.00 H new ATOM 0 HA ARG A 17 -5.367 -8.371 -4.254 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -7.684 -7.958 -3.408 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -7.364 -9.641 -3.776 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -6.984 -10.061 -1.307 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -7.431 -8.397 -0.988 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -9.254 -10.378 -2.425 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -9.305 -10.102 -0.695 1.00 0.00 H new ATOM 0 HE ARG A 17 -9.551 -7.559 -1.708 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -11.395 -10.476 -2.506 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -12.856 -9.530 -2.810 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -11.421 -6.489 -2.022 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -12.870 -7.354 -2.545 1.00 0.00 H new ATOM 258 N ASP A 18 -5.628 -6.077 -2.996 1.00 0.00 N ATOM 259 CA ASP A 18 -5.296 -4.773 -2.392 1.00 0.00 C ATOM 260 C ASP A 18 -5.980 -4.555 -1.032 1.00 0.00 C ATOM 261 O ASP A 18 -5.476 -3.818 -0.184 1.00 0.00 O ATOM 262 CB ASP A 18 -5.668 -3.637 -3.356 1.00 0.00 C ATOM 263 CG ASP A 18 -4.954 -3.765 -4.709 1.00 0.00 C ATOM 264 OD1 ASP A 18 -3.711 -3.897 -4.716 1.00 0.00 O ATOM 265 OD2 ASP A 18 -5.639 -3.737 -5.761 1.00 0.00 O ATOM 0 H ASP A 18 -6.167 -6.007 -3.859 1.00 0.00 H new ATOM 0 HA ASP A 18 -4.221 -4.770 -2.212 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -6.746 -3.637 -3.515 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -5.413 -2.680 -2.902 1.00 0.00 H new ATOM 270 N SER A 19 -7.098 -5.250 -0.794 1.00 0.00 N ATOM 271 CA SER A 19 -7.871 -5.220 0.460 1.00 0.00 C ATOM 272 C SER A 19 -7.120 -5.840 1.650 1.00 0.00 C ATOM 273 O SER A 19 -7.463 -5.586 2.805 1.00 0.00 O ATOM 274 CB SER A 19 -9.201 -5.968 0.292 1.00 0.00 C ATOM 275 OG SER A 19 -9.819 -5.668 -0.957 1.00 0.00 O ATOM 0 H SER A 19 -7.507 -5.872 -1.492 1.00 0.00 H new ATOM 0 HA SER A 19 -8.041 -4.165 0.676 1.00 0.00 H new ATOM 0 HB2 SER A 19 -9.027 -7.042 0.363 1.00 0.00 H new ATOM 0 HB3 SER A 19 -9.875 -5.700 1.106 1.00 0.00 H new ATOM 0 HG SER A 19 -10.622 -5.128 -0.803 1.00 0.00 H new ATOM 281 N ASP A 20 -6.087 -6.643 1.376 1.00 0.00 N ATOM 282 CA ASP A 20 -5.183 -7.221 2.385 1.00 0.00 C ATOM 283 C ASP A 20 -4.195 -6.193 2.976 1.00 0.00 C ATOM 284 O ASP A 20 -3.578 -6.471 4.008 1.00 0.00 O ATOM 285 CB ASP A 20 -4.398 -8.382 1.748 1.00 0.00 C ATOM 286 CG ASP A 20 -5.237 -9.640 1.475 1.00 0.00 C ATOM 287 OD1 ASP A 20 -6.230 -9.901 2.192 1.00 0.00 O ATOM 288 OD2 ASP A 20 -4.874 -10.417 0.561 1.00 0.00 O ATOM 0 H ASP A 20 -5.847 -6.918 0.424 1.00 0.00 H new ATOM 0 HA ASP A 20 -5.802 -7.572 3.211 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -3.963 -8.039 0.809 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -3.569 -8.648 2.404 1.00 0.00 H new ATOM 293 N CYS A 21 -4.046 -5.014 2.361 1.00 0.00 N ATOM 294 CA CYS A 21 -3.039 -4.005 2.708 1.00 0.00 C ATOM 295 C CYS A 21 -3.656 -2.725 3.325 1.00 0.00 C ATOM 296 O CYS A 21 -4.791 -2.365 2.988 1.00 0.00 O ATOM 297 CB CYS A 21 -2.224 -3.696 1.443 1.00 0.00 C ATOM 298 SG CYS A 21 -1.415 -5.134 0.691 1.00 0.00 S ATOM 0 H CYS A 21 -4.641 -4.727 1.584 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.388 -4.404 3.486 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.884 -3.240 0.705 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.463 -2.956 1.690 1.00 0.00 H new ATOM 303 N PRO A 22 -2.937 -2.021 4.227 1.00 0.00 N ATOM 304 CA PRO A 22 -3.463 -0.852 4.944 1.00 0.00 C ATOM 305 C PRO A 22 -3.497 0.435 4.097 1.00 0.00 C ATOM 306 O PRO A 22 -2.806 0.552 3.084 1.00 0.00 O ATOM 307 CB PRO A 22 -2.543 -0.697 6.161 1.00 0.00 C ATOM 308 CG PRO A 22 -1.200 -1.230 5.663 1.00 0.00 C ATOM 309 CD PRO A 22 -1.610 -2.365 4.726 1.00 0.00 C ATOM 0 HA PRO A 22 -4.507 -1.008 5.216 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -2.469 0.343 6.479 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -2.909 -1.266 7.016 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -0.629 -0.462 5.142 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -0.578 -1.588 6.483 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -0.900 -2.468 3.905 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -1.628 -3.319 5.254 1.00 0.00 H new ATOM 317 N GLY A 23 -4.258 1.434 4.561 1.00 0.00 N ATOM 318 CA GLY A 23 -4.371 2.800 4.020 1.00 0.00 C ATOM 319 C GLY A 23 -4.318 2.918 2.489 1.00 0.00 C ATOM 320 O GLY A 23 -5.238 2.486 1.790 1.00 0.00 O ATOM 0 H GLY A 23 -4.852 1.304 5.380 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -5.310 3.232 4.367 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.568 3.405 4.440 1.00 0.00 H new ATOM 324 N ALA A 24 -3.244 3.523 1.975 1.00 0.00 N ATOM 325 CA ALA A 24 -2.995 3.797 0.557 1.00 0.00 C ATOM 326 C ALA A 24 -2.080 2.759 -0.130 1.00 0.00 C ATOM 327 O ALA A 24 -1.682 2.945 -1.287 1.00 0.00 O ATOM 328 CB ALA A 24 -2.412 5.209 0.459 1.00 0.00 C ATOM 0 H ALA A 24 -2.483 3.853 2.569 1.00 0.00 H new ATOM 0 HA ALA A 24 -3.939 3.722 0.018 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -2.213 5.449 -0.586 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -3.125 5.926 0.867 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -1.482 5.259 1.026 1.00 0.00 H new ATOM 334 N CYS A 25 -1.705 1.684 0.571 1.00 0.00 N ATOM 335 CA CYS A 25 -0.948 0.577 0.001 1.00 0.00 C ATOM 336 C CYS A 25 -1.764 -0.208 -1.049 1.00 0.00 C ATOM 337 O CYS A 25 -2.989 -0.094 -1.156 1.00 0.00 O ATOM 338 CB CYS A 25 -0.497 -0.383 1.112 1.00 0.00 C ATOM 339 SG CYS A 25 0.426 0.269 2.529 1.00 0.00 S ATOM 0 H CYS A 25 -1.923 1.562 1.560 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.080 1.007 -0.499 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.388 -0.876 1.501 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.117 -1.155 0.648 1.00 0.00 H new ATOM 344 N ILE A 26 -1.061 -1.069 -1.778 1.00 0.00 N ATOM 345 CA ILE A 26 -1.557 -2.041 -2.759 1.00 0.00 C ATOM 346 C ILE A 26 -0.862 -3.390 -2.548 1.00 0.00 C ATOM 347 O ILE A 26 0.199 -3.458 -1.924 1.00 0.00 O ATOM 348 CB ILE A 26 -1.310 -1.539 -4.203 1.00 0.00 C ATOM 349 CG1 ILE A 26 0.167 -1.156 -4.453 1.00 0.00 C ATOM 350 CG2 ILE A 26 -2.258 -0.367 -4.520 1.00 0.00 C ATOM 351 CD1 ILE A 26 0.553 -1.139 -5.937 1.00 0.00 C ATOM 0 H ILE A 26 -0.045 -1.112 -1.694 1.00 0.00 H new ATOM 0 HA ILE A 26 -2.631 -2.161 -2.617 1.00 0.00 H new ATOM 0 HB ILE A 26 -1.527 -2.363 -4.883 1.00 0.00 H new ATOM 0 HG12 ILE A 26 0.356 -0.171 -4.026 1.00 0.00 H new ATOM 0 HG13 ILE A 26 0.811 -1.861 -3.927 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -2.079 -0.019 -5.537 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -3.292 -0.700 -4.427 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -2.075 0.448 -3.820 1.00 0.00 H new ATOM 0 HD11 ILE A 26 1.603 -0.862 -6.037 1.00 0.00 H new ATOM 0 HD12 ILE A 26 0.397 -2.129 -6.365 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -0.065 -0.413 -6.465 1.00 0.00 H new ATOM 363 N CYS A 27 -1.428 -4.460 -3.103 1.00 0.00 N ATOM 364 CA CYS A 27 -0.774 -5.760 -3.193 1.00 0.00 C ATOM 365 C CYS A 27 0.089 -5.789 -4.465 1.00 0.00 C ATOM 366 O CYS A 27 -0.424 -5.853 -5.588 1.00 0.00 O ATOM 367 CB CYS A 27 -1.822 -6.872 -3.146 1.00 0.00 C ATOM 368 SG CYS A 27 -1.122 -8.532 -2.961 1.00 0.00 S ATOM 0 H CYS A 27 -2.365 -4.446 -3.507 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.112 -5.928 -2.344 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.503 -6.681 -2.317 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.415 -6.838 -4.060 1.00 0.00 H new ATOM 373 N ARG A 28 1.406 -5.643 -4.286 1.00 0.00 N ATOM 374 CA ARG A 28 2.425 -5.566 -5.341 1.00 0.00 C ATOM 375 C ARG A 28 2.530 -6.893 -6.111 1.00 0.00 C ATOM 376 O ARG A 28 2.009 -7.933 -5.698 1.00 0.00 O ATOM 377 CB ARG A 28 3.779 -5.192 -4.699 1.00 0.00 C ATOM 378 CG ARG A 28 3.801 -3.847 -3.947 1.00 0.00 C ATOM 379 CD ARG A 28 3.666 -2.626 -4.866 1.00 0.00 C ATOM 380 NE ARG A 28 4.834 -2.481 -5.760 1.00 0.00 N ATOM 381 CZ ARG A 28 4.862 -2.415 -7.080 1.00 0.00 C ATOM 382 NH1 ARG A 28 3.783 -2.448 -7.813 1.00 0.00 N ATOM 383 NH2 ARG A 28 5.998 -2.320 -7.706 1.00 0.00 N ATOM 0 H ARG A 28 1.812 -5.572 -3.353 1.00 0.00 H new ATOM 0 HA ARG A 28 2.139 -4.800 -6.062 1.00 0.00 H new ATOM 0 HB2 ARG A 28 4.064 -5.983 -4.005 1.00 0.00 H new ATOM 0 HB3 ARG A 28 4.538 -5.165 -5.481 1.00 0.00 H new ATOM 0 HG2 ARG A 28 2.990 -3.834 -3.219 1.00 0.00 H new ATOM 0 HG3 ARG A 28 4.733 -3.769 -3.387 1.00 0.00 H new ATOM 0 HD2 ARG A 28 2.760 -2.720 -5.464 1.00 0.00 H new ATOM 0 HD3 ARG A 28 3.557 -1.726 -4.261 1.00 0.00 H new ATOM 0 HE ARG A 28 5.741 -2.424 -5.296 1.00 0.00 H new ATOM 0 HH11 ARG A 28 2.868 -2.528 -7.370 1.00 0.00 H new ATOM 0 HH12 ARG A 28 3.855 -2.394 -8.829 1.00 0.00 H new ATOM 0 HH21 ARG A 28 6.871 -2.296 -7.178 1.00 0.00 H new ATOM 0 HH22 ARG A 28 6.016 -2.269 -8.725 1.00 0.00 H new ATOM 397 N GLY A 29 3.259 -6.870 -7.225 1.00 0.00 N ATOM 398 CA GLY A 29 3.371 -7.985 -8.179 1.00 0.00 C ATOM 399 C GLY A 29 4.127 -9.208 -7.640 1.00 0.00 C ATOM 400 O GLY A 29 3.989 -10.311 -8.172 1.00 0.00 O ATOM 0 H GLY A 29 3.806 -6.055 -7.502 1.00 0.00 H new ATOM 0 HA2 GLY A 29 2.369 -8.295 -8.476 1.00 0.00 H new ATOM 0 HA3 GLY A 29 3.875 -7.629 -9.078 1.00 0.00 H new ATOM 404 N ASN A 30 4.901 -9.024 -6.566 1.00 0.00 N ATOM 405 CA ASN A 30 5.585 -10.091 -5.822 1.00 0.00 C ATOM 406 C ASN A 30 4.691 -10.826 -4.793 1.00 0.00 C ATOM 407 O ASN A 30 5.142 -11.803 -4.190 1.00 0.00 O ATOM 408 CB ASN A 30 6.851 -9.505 -5.162 1.00 0.00 C ATOM 409 CG ASN A 30 6.577 -8.641 -3.938 1.00 0.00 C ATOM 410 OD1 ASN A 30 5.523 -8.043 -3.785 1.00 0.00 O ATOM 411 ND2 ASN A 30 7.518 -8.548 -3.028 1.00 0.00 N ATOM 0 H ASN A 30 5.076 -8.098 -6.176 1.00 0.00 H new ATOM 0 HA ASN A 30 5.858 -10.864 -6.540 1.00 0.00 H new ATOM 0 HB2 ASN A 30 7.509 -10.325 -4.874 1.00 0.00 H new ATOM 0 HB3 ASN A 30 7.389 -8.909 -5.900 1.00 0.00 H new ATOM 0 HD21 ASN A 30 7.368 -7.978 -2.196 1.00 0.00 H new ATOM 0 HD22 ASN A 30 8.399 -9.046 -3.153 1.00 0.00 H new ATOM 418 N GLY A 31 3.444 -10.384 -4.579 1.00 0.00 N ATOM 419 CA GLY A 31 2.498 -10.993 -3.630 1.00 0.00 C ATOM 420 C GLY A 31 2.603 -10.474 -2.188 1.00 0.00 C ATOM 421 O GLY A 31 2.227 -11.186 -1.257 1.00 0.00 O ATOM 0 H GLY A 31 3.056 -9.578 -5.069 1.00 0.00 H new ATOM 0 HA2 GLY A 31 1.484 -10.820 -3.990 1.00 0.00 H new ATOM 0 HA3 GLY A 31 2.655 -12.072 -3.625 1.00 0.00 H new ATOM 425 N TYR A 32 3.116 -9.258 -1.984 1.00 0.00 N ATOM 426 CA TYR A 32 3.250 -8.572 -0.687 1.00 0.00 C ATOM 427 C TYR A 32 2.760 -7.112 -0.776 1.00 0.00 C ATOM 428 O TYR A 32 2.591 -6.573 -1.872 1.00 0.00 O ATOM 429 CB TYR A 32 4.719 -8.627 -0.254 1.00 0.00 C ATOM 430 CG TYR A 32 5.241 -9.969 0.233 1.00 0.00 C ATOM 431 CD1 TYR A 32 5.685 -10.940 -0.684 1.00 0.00 C ATOM 432 CD2 TYR A 32 5.347 -10.218 1.614 1.00 0.00 C ATOM 433 CE1 TYR A 32 6.222 -12.158 -0.224 1.00 0.00 C ATOM 434 CE2 TYR A 32 5.907 -11.421 2.084 1.00 0.00 C ATOM 435 CZ TYR A 32 6.341 -12.400 1.163 1.00 0.00 C ATOM 436 OH TYR A 32 6.871 -13.574 1.603 1.00 0.00 O ATOM 0 H TYR A 32 3.469 -8.692 -2.756 1.00 0.00 H new ATOM 0 HA TYR A 32 2.628 -9.075 0.054 1.00 0.00 H new ATOM 0 HB2 TYR A 32 5.333 -8.309 -1.096 1.00 0.00 H new ATOM 0 HB3 TYR A 32 4.866 -7.896 0.541 1.00 0.00 H new ATOM 0 HD1 TYR A 32 5.614 -10.750 -1.745 1.00 0.00 H new ATOM 0 HD2 TYR A 32 4.996 -9.480 2.320 1.00 0.00 H new ATOM 0 HE1 TYR A 32 6.543 -12.908 -0.932 1.00 0.00 H new ATOM 0 HE2 TYR A 32 6.004 -11.595 3.145 1.00 0.00 H new ATOM 0 HH TYR A 32 6.883 -13.581 2.583 1.00 0.00 H new ATOM 446 N CYS A 33 2.513 -6.456 0.358 1.00 0.00 N ATOM 447 CA CYS A 33 2.047 -5.065 0.376 1.00 0.00 C ATOM 448 C CYS A 33 3.158 -4.053 0.019 1.00 0.00 C ATOM 449 O CYS A 33 4.351 -4.310 0.211 1.00 0.00 O ATOM 450 CB CYS A 33 1.428 -4.758 1.746 1.00 0.00 C ATOM 451 SG CYS A 33 -0.073 -5.713 2.111 1.00 0.00 S ATOM 0 H CYS A 33 2.628 -6.868 1.284 1.00 0.00 H new ATOM 0 HA CYS A 33 1.290 -4.954 -0.400 1.00 0.00 H new ATOM 0 HB2 CYS A 33 2.169 -4.956 2.520 1.00 0.00 H new ATOM 0 HB3 CYS A 33 1.191 -3.695 1.796 1.00 0.00 H new ATOM 456 N GLY A 34 2.765 -2.871 -0.464 1.00 0.00 N ATOM 457 CA GLY A 34 3.653 -1.727 -0.717 1.00 0.00 C ATOM 458 C GLY A 34 2.882 -0.482 -1.168 1.00 0.00 C ATOM 459 O GLY A 34 1.681 -0.557 -1.421 1.00 0.00 O ATOM 0 H GLY A 34 1.792 -2.675 -0.698 1.00 0.00 H new ATOM 0 HA2 GLY A 34 4.213 -1.497 0.190 1.00 0.00 H new ATOM 0 HA3 GLY A 34 4.382 -1.997 -1.481 1.00 0.00 H new TER 463 GLY A 34