USER MOD reduce.3.24.130724 H: found=0, std=0, add=279, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 279 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 26 HIS : no HD1:sc= -6.63! C(o=-19!,f=-23!) USER MOD Set 1.2: A 41 ASN :FLIP amide:sc= -12.4! C(o=-21!,f=-19!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 53:sc= -0.322 USER MOD Single : A 3 GLN : amide:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -0.017 K(o=-0.017,f=-1.7!) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 ASN : amide:sc= -4.33! C(o=-4.3!,f=-16!) USER MOD Single : A 35 ASN :FLIP amide:sc= -11.2! C(o=-16!,f=-11!) USER MOD Single : A 36 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -20.526 -6.501 -6.053 1.00 0.00 N ATOM 2 CA GLY A 1 -19.118 -5.962 -5.800 1.00 0.00 C ATOM 3 C GLY A 1 -18.310 -6.524 -4.680 1.00 0.00 C ATOM 4 O GLY A 1 -17.097 -6.449 -4.677 1.00 0.00 O ATOM 0 H1 GLY A 1 -20.947 -6.005 -6.864 1.00 0.00 H new ATOM 0 H2 GLY A 1 -20.476 -7.519 -6.258 1.00 0.00 H new ATOM 0 H3 GLY A 1 -21.114 -6.346 -5.209 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -18.545 -6.099 -6.717 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -19.204 -4.888 -5.635 1.00 0.00 H new ATOM 10 N SER A 2 -18.954 -7.100 -3.701 1.00 0.00 N ATOM 11 CA SER A 2 -18.202 -7.680 -2.553 1.00 0.00 C ATOM 12 C SER A 2 -17.201 -6.650 -2.027 1.00 0.00 C ATOM 13 O SER A 2 -17.136 -5.534 -2.503 1.00 0.00 O ATOM 14 CB SER A 2 -17.452 -8.930 -3.015 1.00 0.00 C ATOM 15 OG SER A 2 -16.689 -9.447 -1.932 1.00 0.00 O ATOM 0 H SER A 2 -19.968 -7.194 -3.647 1.00 0.00 H new ATOM 0 HA SER A 2 -18.899 -7.947 -1.759 1.00 0.00 H new ATOM 0 HB2 SER A 2 -18.158 -9.681 -3.369 1.00 0.00 H new ATOM 0 HB3 SER A 2 -16.798 -8.687 -3.852 1.00 0.00 H new ATOM 0 HG SER A 2 -17.270 -9.572 -1.153 1.00 0.00 H new ATOM 21 N GLN A 3 -16.420 -7.015 -1.047 1.00 0.00 N ATOM 22 CA GLN A 3 -15.424 -6.055 -0.492 1.00 0.00 C ATOM 23 C GLN A 3 -14.120 -6.795 -0.186 1.00 0.00 C ATOM 24 O GLN A 3 -13.378 -6.424 0.701 1.00 0.00 O ATOM 25 CB GLN A 3 -15.974 -5.437 0.795 1.00 0.00 C ATOM 26 CG GLN A 3 -17.219 -4.608 0.473 1.00 0.00 C ATOM 27 CD GLN A 3 -17.779 -4.004 1.762 1.00 0.00 C ATOM 28 OE1 GLN A 3 -17.473 -4.464 2.844 1.00 0.00 O ATOM 29 NE2 GLN A 3 -18.591 -2.986 1.691 1.00 0.00 N ATOM 0 H GLN A 3 -16.428 -7.935 -0.607 1.00 0.00 H new ATOM 0 HA GLN A 3 -15.233 -5.267 -1.220 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -16.222 -6.221 1.510 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -15.216 -4.808 1.261 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -16.969 -3.816 -0.233 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -17.972 -5.235 -0.005 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -18.847 -2.600 0.782 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -18.970 -2.575 2.544 1.00 0.00 H new ATOM 38 N ASP A 4 -13.835 -7.840 -0.914 1.00 0.00 N ATOM 39 CA ASP A 4 -12.579 -8.602 -0.664 1.00 0.00 C ATOM 40 C ASP A 4 -11.388 -7.822 -1.225 1.00 0.00 C ATOM 41 O ASP A 4 -10.247 -8.198 -1.044 1.00 0.00 O ATOM 42 CB ASP A 4 -12.665 -9.966 -1.351 1.00 0.00 C ATOM 43 CG ASP A 4 -13.759 -10.804 -0.687 1.00 0.00 C ATOM 44 OD1 ASP A 4 -14.180 -10.441 0.399 1.00 0.00 O ATOM 45 OD2 ASP A 4 -14.157 -11.796 -1.276 1.00 0.00 O ATOM 0 H ASP A 4 -14.417 -8.199 -1.671 1.00 0.00 H new ATOM 0 HA ASP A 4 -12.447 -8.743 0.409 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -12.883 -9.838 -2.411 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -11.706 -10.480 -1.283 1.00 0.00 H new ATOM 50 N VAL A 5 -11.644 -6.738 -1.905 1.00 0.00 N ATOM 51 CA VAL A 5 -10.526 -5.935 -2.477 1.00 0.00 C ATOM 52 C VAL A 5 -10.920 -4.457 -2.500 1.00 0.00 C ATOM 53 O VAL A 5 -10.207 -3.623 -3.024 1.00 0.00 O ATOM 54 CB VAL A 5 -10.237 -6.408 -3.903 1.00 0.00 C ATOM 55 CG1 VAL A 5 -11.431 -6.082 -4.802 1.00 0.00 C ATOM 56 CG2 VAL A 5 -8.991 -5.693 -4.433 1.00 0.00 C ATOM 0 H VAL A 5 -12.579 -6.374 -2.089 1.00 0.00 H new ATOM 0 HA VAL A 5 -9.634 -6.064 -1.863 1.00 0.00 H new ATOM 0 HB VAL A 5 -10.068 -7.485 -3.901 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -11.224 -6.419 -5.818 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -12.319 -6.589 -4.425 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -11.601 -5.005 -4.805 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -8.783 -6.029 -5.449 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -9.162 -4.617 -4.434 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -8.139 -5.924 -3.793 1.00 0.00 H new ATOM 66 N LYS A 6 -12.049 -4.125 -1.936 1.00 0.00 N ATOM 67 CA LYS A 6 -12.486 -2.701 -1.926 1.00 0.00 C ATOM 68 C LYS A 6 -11.870 -1.986 -0.722 1.00 0.00 C ATOM 69 O LYS A 6 -11.959 -2.448 0.399 1.00 0.00 O ATOM 70 CB LYS A 6 -14.012 -2.636 -1.831 1.00 0.00 C ATOM 71 CG LYS A 6 -14.480 -1.204 -2.096 1.00 0.00 C ATOM 72 CD LYS A 6 -14.611 -0.979 -3.603 1.00 0.00 C ATOM 73 CE LYS A 6 -15.188 0.414 -3.864 1.00 0.00 C ATOM 74 NZ LYS A 6 -15.017 0.761 -5.303 1.00 0.00 N ATOM 0 H LYS A 6 -12.687 -4.778 -1.482 1.00 0.00 H new ATOM 0 HA LYS A 6 -12.158 -2.215 -2.845 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -14.461 -3.316 -2.555 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -14.339 -2.960 -0.843 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -15.438 -1.027 -1.607 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -13.770 -0.494 -1.672 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -13.637 -1.076 -4.082 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -15.258 -1.740 -4.040 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -16.244 0.438 -3.596 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -14.684 1.151 -3.239 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -15.409 1.708 -5.481 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -14.005 0.754 -5.544 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -15.517 0.063 -5.890 1.00 0.00 H new ATOM 88 N CYS A 7 -11.245 -0.861 -0.942 1.00 0.00 N ATOM 89 CA CYS A 7 -10.625 -0.119 0.190 1.00 0.00 C ATOM 90 C CYS A 7 -11.470 1.118 0.509 1.00 0.00 C ATOM 91 O CYS A 7 -12.206 1.611 -0.323 1.00 0.00 O ATOM 92 CB CYS A 7 -9.210 0.313 -0.199 1.00 0.00 C ATOM 93 SG CYS A 7 -8.303 -1.110 -0.855 1.00 0.00 S ATOM 0 H CYS A 7 -11.138 -0.425 -1.858 1.00 0.00 H new ATOM 0 HA CYS A 7 -10.578 -0.763 1.068 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -9.253 1.106 -0.946 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -8.691 0.720 0.669 1.00 0.00 H new ATOM 98 N SER A 8 -11.373 1.620 1.710 1.00 0.00 N ATOM 99 CA SER A 8 -12.172 2.823 2.081 1.00 0.00 C ATOM 100 C SER A 8 -11.502 4.076 1.513 1.00 0.00 C ATOM 101 O SER A 8 -10.430 4.014 0.945 1.00 0.00 O ATOM 102 CB SER A 8 -12.248 2.932 3.604 1.00 0.00 C ATOM 103 OG SER A 8 -12.939 1.803 4.122 1.00 0.00 O ATOM 0 H SER A 8 -10.776 1.250 2.450 1.00 0.00 H new ATOM 0 HA SER A 8 -13.178 2.732 1.671 1.00 0.00 H new ATOM 0 HB2 SER A 8 -11.245 2.984 4.027 1.00 0.00 H new ATOM 0 HB3 SER A 8 -12.762 3.850 3.889 1.00 0.00 H new ATOM 0 HG SER A 8 -12.988 1.869 5.099 1.00 0.00 H new ATOM 109 N LEU A 9 -12.126 5.212 1.662 1.00 0.00 N ATOM 110 CA LEU A 9 -11.524 6.467 1.131 1.00 0.00 C ATOM 111 C LEU A 9 -10.345 6.879 2.014 1.00 0.00 C ATOM 112 O LEU A 9 -10.393 6.768 3.222 1.00 0.00 O ATOM 113 CB LEU A 9 -12.577 7.578 1.134 1.00 0.00 C ATOM 114 CG LEU A 9 -13.532 7.380 -0.044 1.00 0.00 C ATOM 115 CD1 LEU A 9 -12.785 7.631 -1.355 1.00 0.00 C ATOM 116 CD2 LEU A 9 -14.066 5.947 -0.030 1.00 0.00 C ATOM 0 H LEU A 9 -13.026 5.325 2.128 1.00 0.00 H new ATOM 0 HA LEU A 9 -11.174 6.301 0.112 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -13.132 7.565 2.072 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -12.093 8.552 1.064 1.00 0.00 H new ATOM 0 HG LEU A 9 -14.363 8.080 0.041 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -13.466 7.490 -2.194 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -12.402 8.651 -1.366 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -11.954 6.931 -1.440 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -14.747 5.804 -0.869 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -13.234 5.248 -0.115 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -14.598 5.766 0.904 1.00 0.00 H new ATOM 128 N GLY A 10 -9.285 7.357 1.420 1.00 0.00 N ATOM 129 CA GLY A 10 -8.102 7.770 2.226 1.00 0.00 C ATOM 130 C GLY A 10 -7.121 6.602 2.330 1.00 0.00 C ATOM 131 O GLY A 10 -6.091 6.699 2.968 1.00 0.00 O ATOM 0 H GLY A 10 -9.188 7.479 0.412 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -7.615 8.628 1.762 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -8.418 8.083 3.221 1.00 0.00 H new ATOM 135 N TYR A 11 -7.430 5.497 1.708 1.00 0.00 N ATOM 136 CA TYR A 11 -6.512 4.325 1.771 1.00 0.00 C ATOM 137 C TYR A 11 -6.064 3.951 0.357 1.00 0.00 C ATOM 138 O TYR A 11 -6.732 4.244 -0.614 1.00 0.00 O ATOM 139 CB TYR A 11 -7.244 3.138 2.403 1.00 0.00 C ATOM 140 CG TYR A 11 -7.757 3.532 3.767 1.00 0.00 C ATOM 141 CD1 TYR A 11 -8.913 4.314 3.881 1.00 0.00 C ATOM 142 CD2 TYR A 11 -7.080 3.114 4.918 1.00 0.00 C ATOM 143 CE1 TYR A 11 -9.390 4.680 5.146 1.00 0.00 C ATOM 144 CE2 TYR A 11 -7.557 3.479 6.183 1.00 0.00 C ATOM 145 CZ TYR A 11 -8.712 4.262 6.297 1.00 0.00 C ATOM 146 OH TYR A 11 -9.181 4.622 7.543 1.00 0.00 O ATOM 0 H TYR A 11 -8.278 5.355 1.159 1.00 0.00 H new ATOM 0 HA TYR A 11 -5.640 4.579 2.374 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -8.073 2.827 1.767 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -6.571 2.285 2.488 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -9.437 4.635 2.993 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -6.189 2.510 4.831 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -10.281 5.285 5.233 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -7.034 3.156 7.071 1.00 0.00 H new ATOM 0 HH TYR A 11 -8.595 4.249 8.234 1.00 0.00 H new ATOM 156 N PHE A 12 -4.936 3.307 0.233 1.00 0.00 N ATOM 157 CA PHE A 12 -4.446 2.915 -1.119 1.00 0.00 C ATOM 158 C PHE A 12 -3.796 1.532 -1.043 1.00 0.00 C ATOM 159 O PHE A 12 -3.189 1.174 -0.053 1.00 0.00 O ATOM 160 CB PHE A 12 -3.417 3.936 -1.605 1.00 0.00 C ATOM 161 CG PHE A 12 -2.214 3.912 -0.692 1.00 0.00 C ATOM 162 CD1 PHE A 12 -2.245 4.606 0.523 1.00 0.00 C ATOM 163 CD2 PHE A 12 -1.069 3.197 -1.061 1.00 0.00 C ATOM 164 CE1 PHE A 12 -1.129 4.584 1.369 1.00 0.00 C ATOM 165 CE2 PHE A 12 0.046 3.175 -0.216 1.00 0.00 C ATOM 166 CZ PHE A 12 0.016 3.869 1.000 1.00 0.00 C ATOM 0 H PHE A 12 -4.333 3.035 1.009 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.284 2.886 -1.815 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -3.116 3.706 -2.627 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -3.857 4.933 -1.619 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -3.129 5.158 0.808 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -1.046 2.662 -1.999 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -1.152 5.119 2.307 1.00 0.00 H new ATOM 0 HE2 PHE A 12 0.929 2.623 -0.501 1.00 0.00 H new ATOM 0 HZ PHE A 12 0.876 3.852 1.653 1.00 0.00 H new ATOM 176 N PRO A 13 -3.927 0.761 -2.088 1.00 0.00 N ATOM 177 CA PRO A 13 -3.340 -0.607 -2.161 1.00 0.00 C ATOM 178 C PRO A 13 -1.815 -0.577 -2.298 1.00 0.00 C ATOM 179 O PRO A 13 -1.252 0.327 -2.881 1.00 0.00 O ATOM 180 CB PRO A 13 -3.986 -1.217 -3.431 1.00 0.00 C ATOM 181 CG PRO A 13 -4.350 -0.041 -4.275 1.00 0.00 C ATOM 182 CD PRO A 13 -4.652 1.115 -3.318 1.00 0.00 C ATOM 0 HA PRO A 13 -3.535 -1.180 -1.255 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -3.291 -1.877 -3.950 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -4.864 -1.812 -3.181 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -3.533 0.219 -4.949 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -5.217 -0.265 -4.896 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -4.309 2.067 -3.723 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -5.722 1.213 -3.136 1.00 0.00 H new ATOM 190 N CYS A 14 -1.143 -1.561 -1.763 1.00 0.00 N ATOM 191 CA CYS A 14 0.343 -1.590 -1.867 1.00 0.00 C ATOM 192 C CYS A 14 0.751 -2.304 -3.157 1.00 0.00 C ATOM 193 O CYS A 14 1.612 -3.160 -3.160 1.00 0.00 O ATOM 194 CB CYS A 14 0.924 -2.340 -0.665 1.00 0.00 C ATOM 195 SG CYS A 14 1.001 -1.227 0.760 1.00 0.00 S ATOM 0 H CYS A 14 -1.559 -2.344 -1.259 1.00 0.00 H new ATOM 0 HA CYS A 14 0.726 -0.569 -1.880 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.306 -3.207 -0.430 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.920 -2.714 -0.903 1.00 0.00 H new ATOM 200 N GLY A 15 0.139 -1.957 -4.257 1.00 0.00 N ATOM 201 CA GLY A 15 0.493 -2.616 -5.546 1.00 0.00 C ATOM 202 C GLY A 15 -0.310 -3.909 -5.697 1.00 0.00 C ATOM 203 O GLY A 15 -1.379 -4.057 -5.139 1.00 0.00 O ATOM 0 H GLY A 15 -0.590 -1.246 -4.318 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.282 -1.945 -6.379 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.561 -2.833 -5.574 1.00 0.00 H new ATOM 207 N ASN A 16 0.196 -4.849 -6.448 1.00 0.00 N ATOM 208 CA ASN A 16 -0.540 -6.130 -6.635 1.00 0.00 C ATOM 209 C ASN A 16 -0.948 -6.687 -5.270 1.00 0.00 C ATOM 210 O ASN A 16 -1.914 -7.414 -5.148 1.00 0.00 O ATOM 211 CB ASN A 16 0.364 -7.139 -7.347 1.00 0.00 C ATOM 212 CG ASN A 16 0.685 -6.632 -8.755 1.00 0.00 C ATOM 213 OD1 ASN A 16 0.007 -5.767 -9.270 1.00 0.00 O ATOM 214 ND2 ASN A 16 1.699 -7.139 -9.401 1.00 0.00 N ATOM 0 H ASN A 16 1.087 -4.785 -6.940 1.00 0.00 H new ATOM 0 HA ASN A 16 -1.431 -5.952 -7.237 1.00 0.00 H new ATOM 0 HB2 ASN A 16 1.285 -7.281 -6.781 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.129 -8.110 -7.402 1.00 0.00 H new ATOM 0 HD21 ASN A 16 1.923 -6.808 -10.340 1.00 0.00 H new ATOM 0 HD22 ASN A 16 2.268 -7.866 -8.967 1.00 0.00 H new ATOM 221 N ILE A 17 -0.220 -6.351 -4.241 1.00 0.00 N ATOM 222 CA ILE A 17 -0.565 -6.863 -2.885 1.00 0.00 C ATOM 223 C ILE A 17 -2.018 -6.510 -2.561 1.00 0.00 C ATOM 224 O ILE A 17 -2.449 -5.388 -2.738 1.00 0.00 O ATOM 225 CB ILE A 17 0.359 -6.222 -1.847 1.00 0.00 C ATOM 226 CG1 ILE A 17 1.805 -6.285 -2.345 1.00 0.00 C ATOM 227 CG2 ILE A 17 0.242 -6.977 -0.522 1.00 0.00 C ATOM 228 CD1 ILE A 17 2.133 -7.715 -2.777 1.00 0.00 C ATOM 0 H ILE A 17 0.599 -5.744 -4.281 1.00 0.00 H new ATOM 0 HA ILE A 17 -0.440 -7.946 -2.863 1.00 0.00 H new ATOM 0 HB ILE A 17 0.071 -5.182 -1.697 1.00 0.00 H new ATOM 0 HG12 ILE A 17 1.943 -5.600 -3.182 1.00 0.00 H new ATOM 0 HG13 ILE A 17 2.487 -5.966 -1.556 1.00 0.00 H new ATOM 0 HG21 ILE A 17 0.900 -6.520 0.217 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -0.788 -6.932 -0.167 1.00 0.00 H new ATOM 0 HG23 ILE A 17 0.530 -8.018 -0.670 1.00 0.00 H new ATOM 0 HD11 ILE A 17 3.163 -7.761 -3.132 1.00 0.00 H new ATOM 0 HD12 ILE A 17 2.011 -8.388 -1.929 1.00 0.00 H new ATOM 0 HD13 ILE A 17 1.459 -8.016 -3.579 1.00 0.00 H new ATOM 240 N THR A 18 -2.779 -7.459 -2.088 1.00 0.00 N ATOM 241 CA THR A 18 -4.202 -7.177 -1.752 1.00 0.00 C ATOM 242 C THR A 18 -4.287 -6.603 -0.336 1.00 0.00 C ATOM 243 O THR A 18 -4.879 -7.190 0.547 1.00 0.00 O ATOM 244 CB THR A 18 -5.010 -8.475 -1.826 1.00 0.00 C ATOM 245 OG1 THR A 18 -4.678 -9.169 -3.020 1.00 0.00 O ATOM 246 CG2 THR A 18 -6.504 -8.148 -1.823 1.00 0.00 C ATOM 0 H THR A 18 -2.476 -8.418 -1.920 1.00 0.00 H new ATOM 0 HA THR A 18 -4.607 -6.456 -2.461 1.00 0.00 H new ATOM 0 HB THR A 18 -4.775 -9.100 -0.964 1.00 0.00 H new ATOM 0 HG1 THR A 18 -5.193 -10.001 -3.069 1.00 0.00 H new ATOM 0 HG21 THR A 18 -7.079 -9.073 -1.876 1.00 0.00 H new ATOM 0 HG22 THR A 18 -6.758 -7.615 -0.907 1.00 0.00 H new ATOM 0 HG23 THR A 18 -6.741 -7.523 -2.684 1.00 0.00 H new ATOM 254 N LYS A 19 -3.701 -5.459 -0.113 1.00 0.00 N ATOM 255 CA LYS A 19 -3.748 -4.849 1.245 1.00 0.00 C ATOM 256 C LYS A 19 -3.798 -3.326 1.119 1.00 0.00 C ATOM 257 O LYS A 19 -3.015 -2.726 0.409 1.00 0.00 O ATOM 258 CB LYS A 19 -2.500 -5.256 2.030 1.00 0.00 C ATOM 259 CG LYS A 19 -2.642 -4.806 3.486 1.00 0.00 C ATOM 260 CD LYS A 19 -1.326 -5.049 4.227 1.00 0.00 C ATOM 261 CE LYS A 19 -1.557 -4.917 5.733 1.00 0.00 C ATOM 262 NZ LYS A 19 -0.243 -4.795 6.428 1.00 0.00 N ATOM 0 H LYS A 19 -3.191 -4.920 -0.813 1.00 0.00 H new ATOM 0 HA LYS A 19 -4.637 -5.199 1.770 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -2.365 -6.337 1.984 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -1.614 -4.805 1.584 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -2.905 -3.749 3.527 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -3.450 -5.354 3.970 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -0.942 -6.042 3.993 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -0.574 -4.331 3.899 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -2.174 -4.043 5.942 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -2.099 -5.786 6.106 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -0.399 -4.705 7.452 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 0.330 -5.642 6.238 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 0.257 -3.953 6.079 1.00 0.00 H new ATOM 276 N CYS A 20 -4.713 -2.693 1.803 1.00 0.00 N ATOM 277 CA CYS A 20 -4.812 -1.209 1.719 1.00 0.00 C ATOM 278 C CYS A 20 -4.428 -0.608 3.078 1.00 0.00 C ATOM 279 O CYS A 20 -4.727 -1.155 4.121 1.00 0.00 O ATOM 280 CB CYS A 20 -6.239 -0.813 1.336 1.00 0.00 C ATOM 281 SG CYS A 20 -6.367 -0.687 -0.465 1.00 0.00 S ATOM 0 H CYS A 20 -5.395 -3.140 2.416 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.133 -0.828 0.957 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -6.946 -1.553 1.711 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -6.500 0.139 1.797 1.00 0.00 H new ATOM 286 N LEU A 21 -3.766 0.517 3.070 1.00 0.00 N ATOM 287 CA LEU A 21 -3.360 1.153 4.354 1.00 0.00 C ATOM 288 C LEU A 21 -3.593 2.663 4.269 1.00 0.00 C ATOM 289 O LEU A 21 -3.511 3.253 3.210 1.00 0.00 O ATOM 290 CB LEU A 21 -1.877 0.879 4.613 1.00 0.00 C ATOM 291 CG LEU A 21 -1.674 -0.612 4.888 1.00 0.00 C ATOM 292 CD1 LEU A 21 -0.178 -0.918 4.966 1.00 0.00 C ATOM 293 CD2 LEU A 21 -2.338 -0.978 6.217 1.00 0.00 C ATOM 0 H LEU A 21 -3.489 1.023 2.229 1.00 0.00 H new ATOM 0 HA LEU A 21 -3.953 0.738 5.169 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.284 1.185 3.751 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -1.531 1.467 5.463 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.122 -1.195 4.083 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -0.034 -1.980 5.162 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.297 -0.656 4.021 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.271 -0.336 5.771 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -2.195 -2.040 6.415 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -1.889 -0.395 7.021 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -3.405 -0.760 6.163 1.00 0.00 H new ATOM 305 N PRO A 22 -3.884 3.279 5.382 1.00 0.00 N ATOM 306 CA PRO A 22 -4.130 4.749 5.452 1.00 0.00 C ATOM 307 C PRO A 22 -2.878 5.562 5.107 1.00 0.00 C ATOM 308 O PRO A 22 -1.764 5.099 5.255 1.00 0.00 O ATOM 309 CB PRO A 22 -4.555 4.989 6.919 1.00 0.00 C ATOM 310 CG PRO A 22 -4.039 3.810 7.675 1.00 0.00 C ATOM 311 CD PRO A 22 -4.009 2.637 6.697 1.00 0.00 C ATOM 0 HA PRO A 22 -4.883 5.068 4.731 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -4.134 5.918 7.304 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -5.638 5.069 7.007 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -3.043 4.010 8.070 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.681 3.586 8.527 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -3.170 1.970 6.898 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -4.916 2.037 6.764 1.00 0.00 H new ATOM 319 N GLN A 23 -3.054 6.771 4.646 1.00 0.00 N ATOM 320 CA GLN A 23 -1.876 7.611 4.289 1.00 0.00 C ATOM 321 C GLN A 23 -0.960 7.751 5.508 1.00 0.00 C ATOM 322 O GLN A 23 0.216 8.025 5.384 1.00 0.00 O ATOM 323 CB GLN A 23 -2.354 8.997 3.849 1.00 0.00 C ATOM 324 CG GLN A 23 -3.196 8.866 2.579 1.00 0.00 C ATOM 325 CD GLN A 23 -3.580 10.259 2.075 1.00 0.00 C ATOM 326 OE1 GLN A 23 -2.784 10.932 1.450 1.00 0.00 O ATOM 327 NE2 GLN A 23 -4.774 10.722 2.321 1.00 0.00 N ATOM 0 H GLN A 23 -3.962 7.213 4.501 1.00 0.00 H new ATOM 0 HA GLN A 23 -1.327 7.139 3.474 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -2.942 9.459 4.642 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -1.499 9.647 3.666 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -2.635 8.332 1.812 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -4.093 8.282 2.783 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -5.442 10.157 2.846 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -5.040 11.649 1.989 1.00 0.00 H new ATOM 336 N LEU A 24 -1.491 7.564 6.685 1.00 0.00 N ATOM 337 CA LEU A 24 -0.652 7.695 7.910 1.00 0.00 C ATOM 338 C LEU A 24 0.578 6.793 7.784 1.00 0.00 C ATOM 339 O LEU A 24 1.661 7.142 8.210 1.00 0.00 O ATOM 340 CB LEU A 24 -1.468 7.275 9.134 1.00 0.00 C ATOM 341 CG LEU A 24 -0.647 7.515 10.402 1.00 0.00 C ATOM 342 CD1 LEU A 24 -0.437 9.017 10.599 1.00 0.00 C ATOM 343 CD2 LEU A 24 -1.396 6.944 11.608 1.00 0.00 C ATOM 0 H LEU A 24 -2.469 7.326 6.852 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.333 8.731 8.023 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -2.397 7.843 9.177 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.741 6.222 9.059 1.00 0.00 H new ATOM 0 HG LEU A 24 0.321 7.023 10.306 1.00 0.00 H new ATOM 0 HD11 LEU A 24 0.148 9.187 11.503 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.095 9.426 9.740 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -1.404 9.510 10.695 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -0.812 7.114 12.513 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.363 7.437 11.702 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -1.546 5.873 11.469 1.00 0.00 H new ATOM 355 N LEU A 25 0.419 5.635 7.204 1.00 0.00 N ATOM 356 CA LEU A 25 1.577 4.707 7.064 1.00 0.00 C ATOM 357 C LEU A 25 2.282 4.967 5.732 1.00 0.00 C ATOM 358 O LEU A 25 3.056 4.157 5.260 1.00 0.00 O ATOM 359 CB LEU A 25 1.079 3.261 7.106 1.00 0.00 C ATOM 360 CG LEU A 25 0.162 3.070 8.315 1.00 0.00 C ATOM 361 CD1 LEU A 25 -0.198 1.590 8.456 1.00 0.00 C ATOM 362 CD2 LEU A 25 0.885 3.540 9.580 1.00 0.00 C ATOM 0 H LEU A 25 -0.462 5.291 6.821 1.00 0.00 H new ATOM 0 HA LEU A 25 2.277 4.874 7.882 1.00 0.00 H new ATOM 0 HB2 LEU A 25 0.541 3.024 6.188 1.00 0.00 H new ATOM 0 HB3 LEU A 25 1.925 2.576 7.166 1.00 0.00 H new ATOM 0 HG LEU A 25 -0.748 3.653 8.176 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -0.851 1.455 9.318 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -0.711 1.253 7.555 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.712 1.006 8.595 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.233 3.405 10.443 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.795 2.956 9.717 1.00 0.00 H new ATOM 0 HD23 LEU A 25 1.142 4.595 9.481 1.00 0.00 H new ATOM 374 N HIS A 26 2.021 6.090 5.120 1.00 0.00 N ATOM 375 CA HIS A 26 2.686 6.403 3.823 1.00 0.00 C ATOM 376 C HIS A 26 4.061 7.018 4.091 1.00 0.00 C ATOM 377 O HIS A 26 4.192 7.972 4.830 1.00 0.00 O ATOM 378 CB HIS A 26 1.829 7.396 3.036 1.00 0.00 C ATOM 379 CG HIS A 26 2.522 7.746 1.748 1.00 0.00 C ATOM 380 ND1 HIS A 26 3.348 8.855 1.630 1.00 0.00 N ATOM 381 CD2 HIS A 26 2.523 7.144 0.513 1.00 0.00 C ATOM 382 CE1 HIS A 26 3.809 8.886 0.365 1.00 0.00 C ATOM 383 NE2 HIS A 26 3.335 7.867 -0.353 1.00 0.00 N ATOM 0 H HIS A 26 1.377 6.803 5.461 1.00 0.00 H new ATOM 0 HA HIS A 26 2.803 5.486 3.245 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.850 6.963 2.829 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.661 8.296 3.627 1.00 0.00 H new ATOM 0 HD2 HIS A 26 1.978 6.248 0.255 1.00 0.00 H new ATOM 0 HE1 HIS A 26 4.478 9.641 -0.020 1.00 0.00 H new ATOM 0 HE2 HIS A 26 3.528 7.661 -1.333 1.00 0.00 H new ATOM 392 N CYS A 27 5.089 6.477 3.495 1.00 0.00 N ATOM 393 CA CYS A 27 6.454 7.031 3.717 1.00 0.00 C ATOM 394 C CYS A 27 6.701 7.188 5.219 1.00 0.00 C ATOM 395 O CYS A 27 7.397 8.084 5.653 1.00 0.00 O ATOM 396 CB CYS A 27 6.568 8.395 3.036 1.00 0.00 C ATOM 397 SG CYS A 27 6.545 8.177 1.239 1.00 0.00 S ATOM 0 H CYS A 27 5.042 5.676 2.865 1.00 0.00 H new ATOM 0 HA CYS A 27 7.195 6.352 3.295 1.00 0.00 H new ATOM 0 HB2 CYS A 27 5.744 9.038 3.346 1.00 0.00 H new ATOM 0 HB3 CYS A 27 7.490 8.890 3.341 1.00 0.00 H new ATOM 402 N ASN A 28 6.137 6.322 6.016 1.00 0.00 N ATOM 403 CA ASN A 28 6.338 6.424 7.489 1.00 0.00 C ATOM 404 C ASN A 28 7.652 5.738 7.871 1.00 0.00 C ATOM 405 O ASN A 28 8.009 5.661 9.030 1.00 0.00 O ATOM 406 CB ASN A 28 5.176 5.739 8.211 1.00 0.00 C ATOM 407 CG ASN A 28 5.169 4.249 7.869 1.00 0.00 C ATOM 408 OD1 ASN A 28 6.068 3.759 7.215 1.00 0.00 O ATOM 409 ND2 ASN A 28 4.186 3.500 8.289 1.00 0.00 N ATOM 0 H ASN A 28 5.546 5.549 5.711 1.00 0.00 H new ATOM 0 HA ASN A 28 6.377 7.474 7.780 1.00 0.00 H new ATOM 0 HB2 ASN A 28 5.273 5.875 9.288 1.00 0.00 H new ATOM 0 HB3 ASN A 28 4.231 6.195 7.916 1.00 0.00 H new ATOM 0 HD21 ASN A 28 4.173 2.504 8.068 1.00 0.00 H new ATOM 0 HD22 ASN A 28 3.431 3.910 8.838 1.00 0.00 H new ATOM 416 N GLY A 29 8.374 5.240 6.906 1.00 0.00 N ATOM 417 CA GLY A 29 9.667 4.566 7.214 1.00 0.00 C ATOM 418 C GLY A 29 9.397 3.247 7.940 1.00 0.00 C ATOM 419 O GLY A 29 10.225 2.755 8.680 1.00 0.00 O ATOM 0 H GLY A 29 8.125 5.270 5.917 1.00 0.00 H new ATOM 0 HA2 GLY A 29 10.220 4.380 6.293 1.00 0.00 H new ATOM 0 HA3 GLY A 29 10.288 5.213 7.833 1.00 0.00 H new ATOM 423 N VAL A 30 8.246 2.670 7.733 1.00 0.00 N ATOM 424 CA VAL A 30 7.925 1.383 8.411 1.00 0.00 C ATOM 425 C VAL A 30 7.449 0.363 7.373 1.00 0.00 C ATOM 426 O VAL A 30 6.693 0.684 6.477 1.00 0.00 O ATOM 427 CB VAL A 30 6.823 1.612 9.446 1.00 0.00 C ATOM 428 CG1 VAL A 30 6.542 0.305 10.192 1.00 0.00 C ATOM 429 CG2 VAL A 30 7.276 2.681 10.443 1.00 0.00 C ATOM 0 H VAL A 30 7.514 3.034 7.124 1.00 0.00 H new ATOM 0 HA VAL A 30 8.817 1.003 8.910 1.00 0.00 H new ATOM 0 HB VAL A 30 5.915 1.944 8.943 1.00 0.00 H new ATOM 0 HG11 VAL A 30 5.756 0.469 10.930 1.00 0.00 H new ATOM 0 HG12 VAL A 30 6.220 -0.457 9.482 1.00 0.00 H new ATOM 0 HG13 VAL A 30 7.449 -0.029 10.696 1.00 0.00 H new ATOM 0 HG21 VAL A 30 6.491 2.845 11.182 1.00 0.00 H new ATOM 0 HG22 VAL A 30 8.184 2.348 10.946 1.00 0.00 H new ATOM 0 HG23 VAL A 30 7.476 3.612 9.912 1.00 0.00 H new ATOM 439 N ASP A 31 7.885 -0.861 7.486 1.00 0.00 N ATOM 440 CA ASP A 31 7.452 -1.900 6.511 1.00 0.00 C ATOM 441 C ASP A 31 6.156 -2.550 6.998 1.00 0.00 C ATOM 442 O ASP A 31 6.164 -3.390 7.876 1.00 0.00 O ATOM 443 CB ASP A 31 8.541 -2.966 6.384 1.00 0.00 C ATOM 444 CG ASP A 31 8.801 -3.597 7.754 1.00 0.00 C ATOM 445 OD1 ASP A 31 8.340 -3.041 8.736 1.00 0.00 O ATOM 446 OD2 ASP A 31 9.456 -4.625 7.796 1.00 0.00 O ATOM 0 H ASP A 31 8.523 -1.187 8.212 1.00 0.00 H new ATOM 0 HA ASP A 31 7.282 -1.437 5.539 1.00 0.00 H new ATOM 0 HB2 ASP A 31 8.234 -3.732 5.672 1.00 0.00 H new ATOM 0 HB3 ASP A 31 9.458 -2.520 5.997 1.00 0.00 H new ATOM 451 N ASP A 32 5.041 -2.169 6.436 1.00 0.00 N ATOM 452 CA ASP A 32 3.747 -2.769 6.865 1.00 0.00 C ATOM 453 C ASP A 32 3.272 -3.767 5.808 1.00 0.00 C ATOM 454 O ASP A 32 3.068 -4.932 6.086 1.00 0.00 O ATOM 455 CB ASP A 32 2.702 -1.663 7.029 1.00 0.00 C ATOM 456 CG ASP A 32 3.029 -0.508 6.080 1.00 0.00 C ATOM 457 OD1 ASP A 32 2.773 -0.649 4.895 1.00 0.00 O ATOM 458 OD2 ASP A 32 3.529 0.498 6.556 1.00 0.00 O ATOM 0 H ASP A 32 4.971 -1.468 5.698 1.00 0.00 H new ATOM 0 HA ASP A 32 3.883 -3.285 7.816 1.00 0.00 H new ATOM 0 HB2 ASP A 32 1.707 -2.053 6.815 1.00 0.00 H new ATOM 0 HB3 ASP A 32 2.690 -1.309 8.060 1.00 0.00 H new ATOM 463 N CYS A 33 3.096 -3.320 4.594 1.00 0.00 N ATOM 464 CA CYS A 33 2.636 -4.244 3.519 1.00 0.00 C ATOM 465 C CYS A 33 3.686 -5.340 3.311 1.00 0.00 C ATOM 466 O CYS A 33 3.378 -6.432 2.874 1.00 0.00 O ATOM 467 CB CYS A 33 2.429 -3.457 2.224 1.00 0.00 C ATOM 468 SG CYS A 33 0.923 -2.462 2.357 1.00 0.00 S ATOM 0 H CYS A 33 3.251 -2.355 4.301 1.00 0.00 H new ATOM 0 HA CYS A 33 1.691 -4.705 3.806 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.288 -2.813 2.036 1.00 0.00 H new ATOM 0 HB3 CYS A 33 2.352 -4.141 1.379 1.00 0.00 H new ATOM 473 N GLY A 34 4.920 -5.063 3.632 1.00 0.00 N ATOM 474 CA GLY A 34 5.984 -6.094 3.462 1.00 0.00 C ATOM 475 C GLY A 34 6.675 -5.900 2.112 1.00 0.00 C ATOM 476 O GLY A 34 7.853 -6.162 1.962 1.00 0.00 O ATOM 0 H GLY A 34 5.238 -4.168 4.004 1.00 0.00 H new ATOM 0 HA2 GLY A 34 6.712 -6.016 4.269 1.00 0.00 H new ATOM 0 HA3 GLY A 34 5.550 -7.092 3.520 1.00 0.00 H new ATOM 480 N ASN A 35 5.953 -5.442 1.125 1.00 0.00 N ATOM 481 CA ASN A 35 6.571 -5.232 -0.215 1.00 0.00 C ATOM 482 C ASN A 35 7.235 -3.855 -0.261 1.00 0.00 C ATOM 483 O ASN A 35 7.725 -3.425 -1.286 1.00 0.00 O ATOM 484 CB ASN A 35 5.488 -5.312 -1.293 1.00 0.00 C ATOM 485 CG ASN A 35 4.477 -4.184 -1.087 1.00 0.00 C ATOM 486 OD1 ASN A 35 4.540 -3.455 -0.006 1.00 0.00 O flip ATOM 487 ND2 ASN A 35 3.619 -3.960 -1.918 1.00 0.00 N flip ATOM 0 H ASN A 35 4.963 -5.205 1.189 1.00 0.00 H new ATOM 0 HA ASN A 35 7.321 -6.003 -0.394 1.00 0.00 H new ATOM 0 HB2 ASN A 35 5.939 -5.234 -2.282 1.00 0.00 H new ATOM 0 HB3 ASN A 35 4.985 -6.278 -1.247 1.00 0.00 H new ATOM 0 HD21 ASN A 35 3.567 -4.528 -2.764 1.00 0.00 H new ATOM 0 HD22 ASN A 35 2.951 -3.204 -1.770 1.00 0.00 H new ATOM 494 N GLN A 36 7.254 -3.159 0.843 1.00 0.00 N ATOM 495 CA GLN A 36 7.885 -1.810 0.863 1.00 0.00 C ATOM 496 C GLN A 36 7.366 -0.987 -0.316 1.00 0.00 C ATOM 497 O GLN A 36 7.968 -0.013 -0.721 1.00 0.00 O ATOM 498 CB GLN A 36 9.404 -1.956 0.754 1.00 0.00 C ATOM 499 CG GLN A 36 9.931 -2.744 1.955 1.00 0.00 C ATOM 500 CD GLN A 36 11.458 -2.794 1.903 1.00 0.00 C ATOM 501 OE1 GLN A 36 12.122 -1.831 2.230 1.00 0.00 O ATOM 502 NE2 GLN A 36 12.049 -3.887 1.503 1.00 0.00 N ATOM 0 H GLN A 36 6.860 -3.467 1.732 1.00 0.00 H new ATOM 0 HA GLN A 36 7.635 -1.305 1.796 1.00 0.00 H new ATOM 0 HB2 GLN A 36 9.665 -2.468 -0.172 1.00 0.00 H new ATOM 0 HB3 GLN A 36 9.872 -0.972 0.718 1.00 0.00 H new ATOM 0 HG2 GLN A 36 9.603 -2.275 2.883 1.00 0.00 H new ATOM 0 HG3 GLN A 36 9.523 -3.755 1.947 1.00 0.00 H new ATOM 0 HE21 GLN A 36 11.492 -4.696 1.228 1.00 0.00 H new ATOM 0 HE22 GLN A 36 13.067 -3.932 1.465 1.00 0.00 H new ATOM 511 N ALA A 37 6.249 -1.371 -0.874 1.00 0.00 N ATOM 512 CA ALA A 37 5.690 -0.609 -2.025 1.00 0.00 C ATOM 513 C ALA A 37 5.275 0.788 -1.559 1.00 0.00 C ATOM 514 O ALA A 37 5.427 1.760 -2.271 1.00 0.00 O ATOM 515 CB ALA A 37 4.469 -1.346 -2.580 1.00 0.00 C ATOM 0 H ALA A 37 5.700 -2.180 -0.582 1.00 0.00 H new ATOM 0 HA ALA A 37 6.447 -0.522 -2.805 1.00 0.00 H new ATOM 0 HB1 ALA A 37 4.059 -0.789 -3.422 1.00 0.00 H new ATOM 0 HB2 ALA A 37 4.765 -2.341 -2.913 1.00 0.00 H new ATOM 0 HB3 ALA A 37 3.712 -1.434 -1.801 1.00 0.00 H new ATOM 521 N ASP A 38 4.751 0.896 -0.368 1.00 0.00 N ATOM 522 CA ASP A 38 4.327 2.230 0.141 1.00 0.00 C ATOM 523 C ASP A 38 5.552 3.136 0.281 1.00 0.00 C ATOM 524 O ASP A 38 5.470 4.337 0.114 1.00 0.00 O ATOM 525 CB ASP A 38 3.657 2.065 1.506 1.00 0.00 C ATOM 526 CG ASP A 38 4.508 1.149 2.386 1.00 0.00 C ATOM 527 OD1 ASP A 38 5.643 0.894 2.018 1.00 0.00 O ATOM 528 OD2 ASP A 38 4.010 0.715 3.413 1.00 0.00 O ATOM 0 H ASP A 38 4.599 0.118 0.274 1.00 0.00 H new ATOM 0 HA ASP A 38 3.622 2.678 -0.559 1.00 0.00 H new ATOM 0 HB2 ASP A 38 3.537 3.037 1.984 1.00 0.00 H new ATOM 0 HB3 ASP A 38 2.659 1.645 1.384 1.00 0.00 H new ATOM 533 N GLU A 39 6.687 2.570 0.585 1.00 0.00 N ATOM 534 CA GLU A 39 7.918 3.399 0.729 1.00 0.00 C ATOM 535 C GLU A 39 8.442 3.778 -0.658 1.00 0.00 C ATOM 536 O GLU A 39 9.032 4.824 -0.844 1.00 0.00 O ATOM 537 CB GLU A 39 8.988 2.600 1.477 1.00 0.00 C ATOM 538 CG GLU A 39 8.788 2.767 2.984 1.00 0.00 C ATOM 539 CD GLU A 39 7.373 2.327 3.365 1.00 0.00 C ATOM 540 OE1 GLU A 39 6.473 3.144 3.267 1.00 0.00 O ATOM 541 OE2 GLU A 39 7.214 1.179 3.746 1.00 0.00 O ATOM 0 H GLU A 39 6.816 1.570 0.740 1.00 0.00 H new ATOM 0 HA GLU A 39 7.683 4.304 1.289 1.00 0.00 H new ATOM 0 HB2 GLU A 39 8.926 1.546 1.206 1.00 0.00 H new ATOM 0 HB3 GLU A 39 9.981 2.945 1.191 1.00 0.00 H new ATOM 0 HG2 GLU A 39 9.523 2.173 3.527 1.00 0.00 H new ATOM 0 HG3 GLU A 39 8.946 3.807 3.269 1.00 0.00 H new ATOM 548 N ASP A 40 8.232 2.936 -1.632 1.00 0.00 N ATOM 549 CA ASP A 40 8.724 3.247 -3.004 1.00 0.00 C ATOM 550 C ASP A 40 7.833 4.319 -3.635 1.00 0.00 C ATOM 551 O ASP A 40 7.253 4.120 -4.683 1.00 0.00 O ATOM 552 CB ASP A 40 8.681 1.980 -3.861 1.00 0.00 C ATOM 553 CG ASP A 40 9.320 2.261 -5.222 1.00 0.00 C ATOM 554 OD1 ASP A 40 10.530 2.144 -5.322 1.00 0.00 O ATOM 555 OD2 ASP A 40 8.589 2.589 -6.142 1.00 0.00 O ATOM 0 H ASP A 40 7.741 2.047 -1.538 1.00 0.00 H new ATOM 0 HA ASP A 40 9.749 3.613 -2.947 1.00 0.00 H new ATOM 0 HB2 ASP A 40 9.211 1.171 -3.359 1.00 0.00 H new ATOM 0 HB3 ASP A 40 7.650 1.652 -3.993 1.00 0.00 H new ATOM 560 N ASN A 41 7.718 5.455 -3.004 1.00 0.00 N ATOM 561 CA ASN A 41 6.868 6.540 -3.570 1.00 0.00 C ATOM 562 C ASN A 41 7.077 7.824 -2.764 1.00 0.00 C ATOM 563 O ASN A 41 6.233 8.697 -2.741 1.00 0.00 O ATOM 564 CB ASN A 41 5.398 6.125 -3.498 1.00 0.00 C ATOM 565 CG ASN A 41 4.946 6.097 -2.037 1.00 0.00 C ATOM 566 OD1 ASN A 41 3.694 5.855 -1.758 1.00 0.00 O flip ATOM 567 ND2 ASN A 41 5.740 6.298 -1.139 1.00 0.00 N flip ATOM 0 H ASN A 41 8.176 5.679 -2.121 1.00 0.00 H new ATOM 0 HA ASN A 41 7.145 6.715 -4.610 1.00 0.00 H new ATOM 0 HB2 ASN A 41 4.784 6.824 -4.066 1.00 0.00 H new ATOM 0 HB3 ASN A 41 5.264 5.142 -3.950 1.00 0.00 H new ATOM 0 HD21 ASN A 41 6.718 6.487 -1.356 1.00 0.00 H new ATOM 0 HD22 ASN A 41 5.428 6.277 -0.168 1.00 0.00 H new ATOM 574 N CYS A 42 8.196 7.945 -2.103 1.00 0.00 N ATOM 575 CA CYS A 42 8.455 9.171 -1.296 1.00 0.00 C ATOM 576 C CYS A 42 9.285 10.158 -2.119 1.00 0.00 C ATOM 577 O CYS A 42 9.940 9.789 -3.072 1.00 0.00 O ATOM 578 CB CYS A 42 9.221 8.792 -0.027 1.00 0.00 C ATOM 579 SG CYS A 42 8.372 7.430 0.809 1.00 0.00 S ATOM 0 H CYS A 42 8.941 7.249 -2.087 1.00 0.00 H new ATOM 0 HA CYS A 42 7.507 9.635 -1.023 1.00 0.00 H new ATOM 0 HB2 CYS A 42 10.240 8.499 -0.279 1.00 0.00 H new ATOM 0 HB3 CYS A 42 9.292 9.653 0.638 1.00 0.00 H new ATOM 584 N GLY A 43 9.261 11.412 -1.758 1.00 0.00 N ATOM 585 CA GLY A 43 10.049 12.422 -2.520 1.00 0.00 C ATOM 586 C GLY A 43 10.287 13.653 -1.645 1.00 0.00 C ATOM 587 O GLY A 43 11.375 13.771 -1.106 1.00 0.00 O ATOM 588 OXT GLY A 43 9.377 14.456 -1.527 1.00 0.00 O ATOM 0 H GLY A 43 8.730 11.781 -0.969 1.00 0.00 H new ATOM 0 HA2 GLY A 43 11.002 11.995 -2.831 1.00 0.00 H new ATOM 0 HA3 GLY A 43 9.515 12.706 -3.427 1.00 0.00 H new TER 592 GLY A 43 HETATM 593 CA CA A 44 4.969 2.327 5.283 1.00 0.00 CA