USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 225 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 23 THR OG1 : rot 170:sc= -0.565 USER MOD Set 1.2: A 25 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.157) USER MOD Single : A 7 SER OG : rot -48:sc= -0.256 USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -4.29! C(o=-4.3!,f=-11!) USER MOD Single : A 16 ASN : amide:sc= -0.894 K(o=-0.89,f=-2.6!) USER MOD Single : A 19 SER OG : rot -130:sc= -0.225 USER MOD Single : A 20 GLN : amide:sc= -0.0128 K(o=-0.013,f=-0.93) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -2.5! C(o=-2.5!,f=-6.2!) USER MOD Single : A 29 ASN : amide:sc= -0.275 X(o=-0.27,f=-0.019) USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 THR OG1 : rot -5:sc= 0.681 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 42 N CYS A 4 8.125 -1.740 -3.468 1.00 1.00 N ATOM 43 CA CYS A 4 8.979 -1.004 -2.547 1.00 1.00 C ATOM 44 C CYS A 4 8.509 0.438 -2.422 1.00 1.00 C ATOM 45 O CYS A 4 7.903 0.986 -3.343 1.00 1.00 O ATOM 46 CB CYS A 4 10.423 -1.043 -3.039 1.00 1.00 C ATOM 47 SG CYS A 4 10.641 -0.177 -4.604 1.00 1.00 S ATOM 0 HA CYS A 4 8.922 -1.473 -1.565 1.00 1.00 H new ATOM 0 HB2 CYS A 4 11.072 -0.596 -2.286 1.00 1.00 H new ATOM 0 HB3 CYS A 4 10.736 -2.081 -3.155 1.00 1.00 H new ATOM 52 N ILE A 5 8.794 1.048 -1.278 1.00 1.00 N ATOM 53 CA ILE A 5 8.405 2.431 -1.025 1.00 1.00 C ATOM 54 C ILE A 5 9.379 3.376 -1.710 1.00 1.00 C ATOM 55 O ILE A 5 10.519 3.518 -1.282 1.00 1.00 O ATOM 56 CB ILE A 5 8.400 2.699 0.475 1.00 1.00 C ATOM 57 CG1 ILE A 5 7.324 1.860 1.162 1.00 1.00 C ATOM 58 CG2 ILE A 5 8.183 4.183 0.759 1.00 1.00 C ATOM 59 CD1 ILE A 5 7.885 0.521 1.634 1.00 1.00 C ATOM 0 H ILE A 5 9.295 0.605 -0.508 1.00 1.00 H new ATOM 0 HA ILE A 5 7.404 2.598 -1.424 1.00 1.00 H new ATOM 0 HB ILE A 5 9.372 2.414 0.877 1.00 1.00 H new ATOM 0 HG12 ILE A 5 6.920 2.408 2.013 1.00 1.00 H new ATOM 0 HG13 ILE A 5 6.498 1.688 0.472 1.00 1.00 H new ATOM 0 HG21 ILE A 5 8.183 4.351 1.836 1.00 1.00 H new ATOM 0 HG22 ILE A 5 8.985 4.762 0.301 1.00 1.00 H new ATOM 0 HG23 ILE A 5 7.226 4.497 0.343 1.00 1.00 H new ATOM 0 HD11 ILE A 5 7.096 -0.054 2.119 1.00 1.00 H new ATOM 0 HD12 ILE A 5 8.266 -0.036 0.778 1.00 1.00 H new ATOM 0 HD13 ILE A 5 8.695 0.695 2.343 1.00 1.00 H new ATOM 71 N PRO A 6 8.938 4.046 -2.781 1.00 1.00 N ATOM 72 CA PRO A 6 9.785 4.991 -3.522 1.00 1.00 C ATOM 73 C PRO A 6 10.120 6.228 -2.703 1.00 1.00 C ATOM 74 O PRO A 6 9.444 6.538 -1.727 1.00 1.00 O ATOM 75 CB PRO A 6 8.952 5.350 -4.746 1.00 1.00 C ATOM 76 CG PRO A 6 7.539 5.092 -4.344 1.00 1.00 C ATOM 77 CD PRO A 6 7.584 3.959 -3.349 1.00 1.00 C ATOM 0 HA PRO A 6 10.751 4.557 -3.778 1.00 1.00 H new ATOM 0 HB2 PRO A 6 9.097 6.392 -5.030 1.00 1.00 H new ATOM 0 HB3 PRO A 6 9.234 4.743 -5.607 1.00 1.00 H new ATOM 0 HG2 PRO A 6 7.092 5.982 -3.901 1.00 1.00 H new ATOM 0 HG3 PRO A 6 6.931 4.827 -5.209 1.00 1.00 H new ATOM 0 HD2 PRO A 6 6.819 4.071 -2.580 1.00 1.00 H new ATOM 0 HD3 PRO A 6 7.413 2.996 -3.831 1.00 1.00 H new ATOM 85 N SER A 7 11.176 6.925 -3.106 1.00 1.00 N ATOM 86 CA SER A 7 11.621 8.133 -2.412 1.00 1.00 C ATOM 87 C SER A 7 10.472 9.123 -2.256 1.00 1.00 C ATOM 88 O SER A 7 9.825 9.500 -3.234 1.00 1.00 O ATOM 89 CB SER A 7 12.761 8.784 -3.186 1.00 1.00 C ATOM 90 OG SER A 7 13.817 7.854 -3.383 1.00 1.00 O ATOM 0 H SER A 7 11.745 6.674 -3.915 1.00 1.00 H new ATOM 0 HA SER A 7 11.971 7.850 -1.419 1.00 1.00 H new ATOM 0 HB2 SER A 7 12.398 9.142 -4.149 1.00 1.00 H new ATOM 0 HB3 SER A 7 13.130 9.653 -2.641 1.00 1.00 H new ATOM 0 HG SER A 7 14.026 7.412 -2.534 1.00 1.00 H new ATOM 96 N GLY A 8 10.230 9.551 -1.018 1.00 1.00 N ATOM 97 CA GLY A 8 9.166 10.511 -0.727 1.00 1.00 C ATOM 98 C GLY A 8 7.988 9.840 -0.029 1.00 1.00 C ATOM 99 O GLY A 8 7.213 10.495 0.668 1.00 1.00 O ATOM 0 H GLY A 8 10.757 9.248 -0.199 1.00 1.00 H new ATOM 0 HA2 GLY A 8 9.557 11.310 -0.097 1.00 1.00 H new ATOM 0 HA3 GLY A 8 8.827 10.973 -1.654 1.00 1.00 H new ATOM 103 N GLN A 9 7.857 8.535 -0.223 1.00 1.00 N ATOM 104 CA GLN A 9 6.772 7.769 0.383 1.00 1.00 C ATOM 105 C GLN A 9 7.195 7.245 1.750 1.00 1.00 C ATOM 106 O GLN A 9 8.383 7.134 2.041 1.00 1.00 O ATOM 107 CB GLN A 9 6.392 6.603 -0.525 1.00 1.00 C ATOM 108 CG GLN A 9 4.945 6.718 -0.996 1.00 1.00 C ATOM 109 CD GLN A 9 4.896 7.255 -2.421 1.00 1.00 C ATOM 110 OE1 GLN A 9 4.461 6.562 -3.340 1.00 1.00 O ATOM 111 NE2 GLN A 9 5.342 8.492 -2.602 1.00 1.00 N ATOM 0 H GLN A 9 8.491 7.981 -0.798 1.00 1.00 H new ATOM 0 HA GLN A 9 5.908 8.422 0.510 1.00 1.00 H new ATOM 0 HB2 GLN A 9 7.057 6.579 -1.388 1.00 1.00 H new ATOM 0 HB3 GLN A 9 6.530 5.663 0.009 1.00 1.00 H new ATOM 0 HG2 GLN A 9 4.462 5.742 -0.951 1.00 1.00 H new ATOM 0 HG3 GLN A 9 4.390 7.380 -0.331 1.00 1.00 H new ATOM 0 HE21 GLN A 9 5.694 9.029 -1.809 1.00 1.00 H new ATOM 0 HE22 GLN A 9 5.333 8.906 -3.534 1.00 1.00 H new ATOM 120 N PRO A 10 6.218 6.920 2.608 1.00 1.00 N ATOM 121 CA PRO A 10 6.485 6.407 3.960 1.00 1.00 C ATOM 122 C PRO A 10 6.900 4.938 3.953 1.00 1.00 C ATOM 123 O PRO A 10 6.222 4.093 3.369 1.00 1.00 O ATOM 124 CB PRO A 10 5.161 6.592 4.689 1.00 1.00 C ATOM 125 CG PRO A 10 4.112 6.599 3.623 1.00 1.00 C ATOM 126 CD PRO A 10 4.777 7.029 2.336 1.00 1.00 C ATOM 0 HA PRO A 10 7.315 6.931 4.434 1.00 1.00 H new ATOM 0 HB2 PRO A 10 4.990 5.785 5.402 1.00 1.00 H new ATOM 0 HB3 PRO A 10 5.152 7.524 5.254 1.00 1.00 H new ATOM 0 HG2 PRO A 10 3.669 5.609 3.514 1.00 1.00 H new ATOM 0 HG3 PRO A 10 3.304 7.282 3.884 1.00 1.00 H new ATOM 0 HD2 PRO A 10 4.481 6.390 1.504 1.00 1.00 H new ATOM 0 HD3 PRO A 10 4.500 8.049 2.068 1.00 1.00 H new ATOM 134 N CYS A 11 8.021 4.644 4.606 1.00 1.00 N ATOM 135 CA CYS A 11 8.538 3.281 4.684 1.00 1.00 C ATOM 136 C CYS A 11 8.618 2.825 6.136 1.00 1.00 C ATOM 137 O CYS A 11 8.944 3.610 7.026 1.00 1.00 O ATOM 138 CB CYS A 11 9.924 3.217 4.046 1.00 1.00 C ATOM 139 SG CYS A 11 11.153 4.145 4.984 1.00 1.00 S ATOM 0 H CYS A 11 8.592 5.336 5.091 1.00 1.00 H new ATOM 0 HA CYS A 11 7.860 2.618 4.146 1.00 1.00 H new ATOM 0 HB2 CYS A 11 10.239 2.176 3.970 1.00 1.00 H new ATOM 0 HB3 CYS A 11 9.873 3.610 3.031 1.00 1.00 H new ATOM 144 N PRO A 12 8.321 1.542 6.391 1.00 1.00 N ATOM 145 CA PRO A 12 8.359 0.970 7.743 1.00 1.00 C ATOM 146 C PRO A 12 9.781 0.650 8.191 1.00 1.00 C ATOM 147 O PRO A 12 10.151 0.896 9.339 1.00 1.00 O ATOM 148 CB PRO A 12 7.529 -0.301 7.625 1.00 1.00 C ATOM 149 CG PRO A 12 7.594 -0.695 6.183 1.00 1.00 C ATOM 150 CD PRO A 12 7.925 0.546 5.384 1.00 1.00 C ATOM 0 HA PRO A 12 7.976 1.665 8.490 1.00 1.00 H new ATOM 0 HB2 PRO A 12 7.927 -1.089 8.264 1.00 1.00 H new ATOM 0 HB3 PRO A 12 6.499 -0.127 7.937 1.00 1.00 H new ATOM 0 HG2 PRO A 12 8.352 -1.463 6.030 1.00 1.00 H new ATOM 0 HG3 PRO A 12 6.643 -1.117 5.858 1.00 1.00 H new ATOM 0 HD2 PRO A 12 8.731 0.357 4.675 1.00 1.00 H new ATOM 0 HD3 PRO A 12 7.066 0.886 4.807 1.00 1.00 H new ATOM 158 N TYR A 13 10.578 0.104 7.276 1.00 1.00 N ATOM 159 CA TYR A 13 11.964 -0.248 7.577 1.00 1.00 C ATOM 160 C TYR A 13 12.868 0.134 6.415 1.00 1.00 C ATOM 161 O TYR A 13 12.406 0.290 5.285 1.00 1.00 O ATOM 162 CB TYR A 13 12.085 -1.745 7.837 1.00 1.00 C ATOM 163 CG TYR A 13 10.830 -2.351 8.408 1.00 1.00 C ATOM 164 CD1 TYR A 13 10.480 -2.112 9.725 1.00 1.00 C ATOM 165 CD2 TYR A 13 10.027 -3.149 7.613 1.00 1.00 C ATOM 166 CE1 TYR A 13 9.327 -2.673 10.247 1.00 1.00 C ATOM 167 CE2 TYR A 13 8.874 -3.709 8.135 1.00 1.00 C ATOM 168 CZ TYR A 13 8.530 -3.469 9.449 1.00 1.00 C ATOM 169 OH TYR A 13 7.384 -4.026 9.967 1.00 1.00 O ATOM 0 H TYR A 13 10.289 -0.104 6.320 1.00 1.00 H new ATOM 0 HA TYR A 13 12.270 0.299 8.469 1.00 1.00 H new ATOM 0 HB2 TYR A 13 12.333 -2.251 6.904 1.00 1.00 H new ATOM 0 HB3 TYR A 13 12.912 -1.922 8.525 1.00 1.00 H new ATOM 0 HD1 TYR A 13 11.106 -1.488 10.346 1.00 1.00 H new ATOM 0 HD2 TYR A 13 10.300 -3.335 6.585 1.00 1.00 H new ATOM 0 HE1 TYR A 13 9.052 -2.489 11.275 1.00 1.00 H new ATOM 0 HE2 TYR A 13 8.246 -4.332 7.516 1.00 1.00 H new ATOM 0 HH TYR A 13 6.937 -4.557 9.275 1.00 1.00 H new ATOM 179 N ASN A 14 14.160 0.268 6.695 1.00 1.00 N ATOM 180 CA ASN A 14 15.135 0.617 5.672 1.00 1.00 C ATOM 181 C ASN A 14 15.284 -0.528 4.672 1.00 1.00 C ATOM 182 O ASN A 14 15.955 -0.387 3.649 1.00 1.00 O ATOM 183 CB ASN A 14 16.484 0.917 6.319 1.00 1.00 C ATOM 184 CG ASN A 14 16.315 1.759 7.568 1.00 1.00 C ATOM 185 OD1 ASN A 14 15.200 2.016 8.020 1.00 1.00 O ATOM 186 ND2 ASN A 14 17.433 2.186 8.130 1.00 1.00 N ATOM 0 H ASN A 14 14.556 0.139 7.626 1.00 1.00 H new ATOM 0 HA ASN A 14 14.786 1.504 5.144 1.00 1.00 H new ATOM 0 HB2 ASN A 14 16.985 -0.017 6.572 1.00 1.00 H new ATOM 0 HB3 ASN A 14 17.124 1.440 5.608 1.00 1.00 H new ATOM 0 HD21 ASN A 14 17.394 2.755 8.976 1.00 1.00 H new ATOM 0 HD22 ASN A 14 18.335 1.947 7.718 1.00 1.00 H new ATOM 193 N GLU A 15 14.661 -1.663 4.980 1.00 1.00 N ATOM 194 CA GLU A 15 14.728 -2.839 4.118 1.00 1.00 C ATOM 195 C GLU A 15 13.563 -2.861 3.134 1.00 1.00 C ATOM 196 O GLU A 15 13.586 -3.601 2.150 1.00 1.00 O ATOM 197 CB GLU A 15 14.696 -4.102 4.975 1.00 1.00 C ATOM 198 CG GLU A 15 15.871 -5.020 4.652 1.00 1.00 C ATOM 199 CD GLU A 15 15.934 -6.166 5.653 1.00 1.00 C ATOM 200 OE1 GLU A 15 15.131 -7.114 5.524 1.00 1.00 O ATOM 201 OE2 GLU A 15 16.784 -6.113 6.566 1.00 1.00 O ATOM 0 H GLU A 15 14.102 -1.793 5.823 1.00 1.00 H new ATOM 0 HA GLU A 15 15.658 -2.799 3.551 1.00 1.00 H new ATOM 0 HB2 GLU A 15 14.724 -3.829 6.030 1.00 1.00 H new ATOM 0 HB3 GLU A 15 13.759 -4.634 4.808 1.00 1.00 H new ATOM 0 HG2 GLU A 15 15.766 -5.415 3.642 1.00 1.00 H new ATOM 0 HG3 GLU A 15 16.802 -4.454 4.677 1.00 1.00 H new ATOM 208 N ASN A 16 12.542 -2.056 3.406 1.00 1.00 N ATOM 209 CA ASN A 16 11.365 -1.998 2.544 1.00 1.00 C ATOM 210 C ASN A 16 11.397 -0.757 1.658 1.00 1.00 C ATOM 211 O ASN A 16 10.400 -0.417 1.022 1.00 1.00 O ATOM 212 CB ASN A 16 10.097 -1.998 3.392 1.00 1.00 C ATOM 213 CG ASN A 16 8.956 -2.661 2.633 1.00 1.00 C ATOM 214 OD1 ASN A 16 9.182 -3.486 1.747 1.00 1.00 O ATOM 215 ND2 ASN A 16 7.726 -2.302 2.980 1.00 1.00 N ATOM 0 H ASN A 16 12.504 -1.435 4.215 1.00 1.00 H new ATOM 0 HA ASN A 16 11.370 -2.878 1.901 1.00 1.00 H new ATOM 0 HB2 ASN A 16 10.277 -2.527 4.328 1.00 1.00 H new ATOM 0 HB3 ASN A 16 9.825 -0.975 3.652 1.00 1.00 H new ATOM 0 HD21 ASN A 16 6.922 -2.714 2.507 1.00 1.00 H new ATOM 0 HD22 ASN A 16 7.585 -1.614 3.720 1.00 1.00 H new ATOM 222 N CYS A 17 12.543 -0.087 1.614 1.00 1.00 N ATOM 223 CA CYS A 17 12.693 1.113 0.795 1.00 1.00 C ATOM 224 C CYS A 17 13.171 0.746 -0.602 1.00 1.00 C ATOM 225 O CYS A 17 13.963 -0.179 -0.773 1.00 1.00 O ATOM 226 CB CYS A 17 13.689 2.072 1.440 1.00 1.00 C ATOM 227 SG CYS A 17 12.931 3.640 1.894 1.00 1.00 S ATOM 0 H CYS A 17 13.380 -0.352 2.133 1.00 1.00 H new ATOM 0 HA CYS A 17 11.721 1.601 0.722 1.00 1.00 H new ATOM 0 HB2 CYS A 17 14.115 1.606 2.329 1.00 1.00 H new ATOM 0 HB3 CYS A 17 14.513 2.255 0.750 1.00 1.00 H new ATOM 232 N CYS A 18 12.698 1.485 -1.600 1.00 1.00 N ATOM 233 CA CYS A 18 13.095 1.241 -2.977 1.00 1.00 C ATOM 234 C CYS A 18 14.599 1.421 -3.102 1.00 1.00 C ATOM 235 O CYS A 18 15.273 0.677 -3.813 1.00 1.00 O ATOM 236 CB CYS A 18 12.367 2.207 -3.902 1.00 1.00 C ATOM 237 SG CYS A 18 10.628 1.782 -4.104 1.00 1.00 S ATOM 0 H CYS A 18 12.041 2.256 -1.479 1.00 1.00 H new ATOM 0 HA CYS A 18 12.831 0.222 -3.262 1.00 1.00 H new ATOM 0 HB2 CYS A 18 12.448 3.218 -3.503 1.00 1.00 H new ATOM 0 HB3 CYS A 18 12.854 2.209 -4.877 1.00 1.00 H new ATOM 242 N SER A 19 15.115 2.412 -2.386 1.00 1.00 N ATOM 243 CA SER A 19 16.539 2.708 -2.381 1.00 1.00 C ATOM 244 C SER A 19 17.234 1.943 -1.258 1.00 1.00 C ATOM 245 O SER A 19 18.460 1.962 -1.150 1.00 1.00 O ATOM 246 CB SER A 19 16.756 4.203 -2.191 1.00 1.00 C ATOM 247 OG SER A 19 16.885 4.507 -0.809 1.00 1.00 O ATOM 0 H SER A 19 14.559 3.030 -1.795 1.00 1.00 H new ATOM 0 HA SER A 19 16.964 2.399 -3.336 1.00 1.00 H new ATOM 0 HB2 SER A 19 17.652 4.519 -2.726 1.00 1.00 H new ATOM 0 HB3 SER A 19 15.919 4.757 -2.616 1.00 1.00 H new ATOM 0 HG SER A 19 16.287 5.249 -0.580 1.00 1.00 H new ATOM 253 N GLN A 20 16.441 1.277 -0.421 1.00 1.00 N ATOM 254 CA GLN A 20 16.972 0.506 0.700 1.00 1.00 C ATOM 255 C GLN A 20 17.422 1.431 1.826 1.00 1.00 C ATOM 256 O GLN A 20 17.990 0.977 2.819 1.00 1.00 O ATOM 257 CB GLN A 20 18.140 -0.360 0.236 1.00 1.00 C ATOM 258 CG GLN A 20 17.776 -1.841 0.270 1.00 1.00 C ATOM 259 CD GLN A 20 16.784 -2.163 -0.840 1.00 1.00 C ATOM 260 OE1 GLN A 20 16.878 -1.626 -1.944 1.00 1.00 O ATOM 261 NE2 GLN A 20 15.832 -3.041 -0.549 1.00 1.00 N ATOM 0 H GLN A 20 15.424 1.256 -0.499 1.00 1.00 H new ATOM 0 HA GLN A 20 16.179 -0.139 1.079 1.00 1.00 H new ATOM 0 HB2 GLN A 20 18.427 -0.076 -0.777 1.00 1.00 H new ATOM 0 HB3 GLN A 20 19.005 -0.181 0.874 1.00 1.00 H new ATOM 0 HG2 GLN A 20 18.674 -2.447 0.152 1.00 1.00 H new ATOM 0 HG3 GLN A 20 17.345 -2.095 1.238 1.00 1.00 H new ATOM 0 HE21 GLN A 20 15.792 -3.461 0.380 1.00 1.00 H new ATOM 0 HE22 GLN A 20 15.140 -3.295 -1.254 1.00 1.00 H new ATOM 270 N SER A 21 17.168 2.729 1.672 1.00 1.00 N ATOM 271 CA SER A 21 17.554 3.706 2.683 1.00 1.00 C ATOM 272 C SER A 21 16.331 4.450 3.209 1.00 1.00 C ATOM 273 O SER A 21 15.731 5.249 2.495 1.00 1.00 O ATOM 274 CB SER A 21 18.540 4.703 2.086 1.00 1.00 C ATOM 275 OG SER A 21 19.874 4.248 2.267 1.00 1.00 O ATOM 0 H SER A 21 16.698 3.126 0.859 1.00 1.00 H new ATOM 0 HA SER A 21 18.024 3.177 3.512 1.00 1.00 H new ATOM 0 HB2 SER A 21 18.335 4.835 1.024 1.00 1.00 H new ATOM 0 HB3 SER A 21 18.414 5.677 2.559 1.00 1.00 H new ATOM 0 HG SER A 21 20.497 4.897 1.877 1.00 1.00 H new ATOM 281 N CYS A 22 15.971 4.193 4.464 1.00 1.00 N ATOM 282 CA CYS A 22 14.824 4.853 5.085 1.00 1.00 C ATOM 283 C CYS A 22 15.301 5.995 5.972 1.00 1.00 C ATOM 284 O CYS A 22 16.460 6.026 6.388 1.00 1.00 O ATOM 285 CB CYS A 22 14.027 3.852 5.917 1.00 1.00 C ATOM 286 SG CYS A 22 12.793 2.966 4.947 1.00 1.00 S ATOM 0 H CYS A 22 16.456 3.533 5.071 1.00 1.00 H new ATOM 0 HA CYS A 22 14.181 5.252 4.300 1.00 1.00 H new ATOM 0 HB2 CYS A 22 14.712 3.134 6.368 1.00 1.00 H new ATOM 0 HB3 CYS A 22 13.532 4.377 6.734 1.00 1.00 H new ATOM 291 N THR A 23 14.406 6.933 6.262 1.00 1.00 N ATOM 292 CA THR A 23 14.741 8.078 7.104 1.00 1.00 C ATOM 293 C THR A 23 13.534 8.496 7.934 1.00 1.00 C ATOM 294 O THR A 23 12.443 7.950 7.776 1.00 1.00 O ATOM 295 CB THR A 23 15.210 9.242 6.234 1.00 1.00 C ATOM 296 OG1 THR A 23 15.173 10.452 6.974 1.00 1.00 O ATOM 297 CG2 THR A 23 14.341 9.368 4.986 1.00 1.00 C ATOM 0 H THR A 23 13.443 6.924 5.927 1.00 1.00 H new ATOM 0 HA THR A 23 15.546 7.794 7.782 1.00 1.00 H new ATOM 0 HB THR A 23 16.236 9.045 5.923 1.00 1.00 H new ATOM 0 HG1 THR A 23 15.623 11.159 6.467 1.00 1.00 H new ATOM 0 HG21 THR A 23 14.693 10.203 4.381 1.00 1.00 H new ATOM 0 HG22 THR A 23 14.403 8.448 4.405 1.00 1.00 H new ATOM 0 HG23 THR A 23 13.306 9.543 5.280 1.00 1.00 H new ATOM 305 N PHE A 24 13.736 9.465 8.821 1.00 1.00 N ATOM 306 CA PHE A 24 12.665 9.959 9.680 1.00 1.00 C ATOM 307 C PHE A 24 12.512 11.468 9.516 1.00 1.00 C ATOM 308 O PHE A 24 13.412 12.232 9.864 1.00 1.00 O ATOM 309 CB PHE A 24 12.975 9.629 11.137 1.00 1.00 C ATOM 310 CG PHE A 24 11.944 8.736 11.780 1.00 1.00 C ATOM 311 CD1 PHE A 24 10.635 9.168 11.908 1.00 1.00 C ATOM 312 CD2 PHE A 24 12.306 7.484 12.247 1.00 1.00 C ATOM 313 CE1 PHE A 24 9.689 8.349 12.501 1.00 1.00 C ATOM 314 CE2 PHE A 24 11.360 6.665 12.841 1.00 1.00 C ATOM 315 CZ PHE A 24 10.051 7.097 12.968 1.00 1.00 C ATOM 0 H PHE A 24 14.635 9.925 8.964 1.00 1.00 H new ATOM 0 HA PHE A 24 11.732 9.475 9.392 1.00 1.00 H new ATOM 0 HB2 PHE A 24 13.950 9.145 11.193 1.00 1.00 H new ATOM 0 HB3 PHE A 24 13.047 10.557 11.705 1.00 1.00 H new ATOM 0 HD1 PHE A 24 10.351 10.145 11.545 1.00 1.00 H new ATOM 0 HD2 PHE A 24 13.327 7.146 12.148 1.00 1.00 H new ATOM 0 HE1 PHE A 24 8.668 8.687 12.599 1.00 1.00 H new ATOM 0 HE2 PHE A 24 11.644 5.689 13.205 1.00 1.00 H new ATOM 0 HZ PHE A 24 9.313 6.458 13.431 1.00 1.00 H new ATOM 325 N LYS A 25 11.369 11.892 8.988 1.00 1.00 N ATOM 326 CA LYS A 25 11.099 13.312 8.782 1.00 1.00 C ATOM 327 C LYS A 25 9.935 13.753 9.659 1.00 1.00 C ATOM 328 O LYS A 25 9.056 12.955 9.983 1.00 1.00 O ATOM 329 CB LYS A 25 10.783 13.576 7.313 1.00 1.00 C ATOM 330 CG LYS A 25 12.051 13.900 6.528 1.00 1.00 C ATOM 331 CD LYS A 25 12.041 13.226 5.158 1.00 1.00 C ATOM 332 CE LYS A 25 13.245 13.653 4.322 1.00 1.00 C ATOM 333 NZ LYS A 25 14.525 13.265 4.980 1.00 1.00 N ATOM 0 H LYS A 25 10.613 11.273 8.694 1.00 1.00 H new ATOM 0 HA LYS A 25 11.984 13.885 9.058 1.00 1.00 H new ATOM 0 HB2 LYS A 25 10.297 12.702 6.880 1.00 1.00 H new ATOM 0 HB3 LYS A 25 10.080 14.405 7.232 1.00 1.00 H new ATOM 0 HG2 LYS A 25 12.139 14.979 6.404 1.00 1.00 H new ATOM 0 HG3 LYS A 25 12.924 13.571 7.091 1.00 1.00 H new ATOM 0 HD2 LYS A 25 12.048 12.143 5.283 1.00 1.00 H new ATOM 0 HD3 LYS A 25 11.121 13.481 4.632 1.00 1.00 H new ATOM 0 HE2 LYS A 25 13.187 13.194 3.335 1.00 1.00 H new ATOM 0 HE3 LYS A 25 13.223 14.733 4.173 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 15.314 13.413 4.319 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 14.670 13.849 5.828 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 14.485 12.262 5.253 1.00 1.00 H new ATOM 347 N GLU A 26 9.936 15.023 10.050 1.00 1.00 N ATOM 348 CA GLU A 26 8.883 15.559 10.901 1.00 1.00 C ATOM 349 C GLU A 26 7.756 16.161 10.070 1.00 1.00 C ATOM 350 O GLU A 26 7.991 16.746 9.012 1.00 1.00 O ATOM 351 CB GLU A 26 9.456 16.616 11.838 1.00 1.00 C ATOM 352 CG GLU A 26 8.391 17.126 12.805 1.00 1.00 C ATOM 353 CD GLU A 26 8.935 18.290 13.622 1.00 1.00 C ATOM 354 OE1 GLU A 26 9.084 19.395 13.059 1.00 1.00 O ATOM 355 OE2 GLU A 26 9.210 18.095 14.825 1.00 1.00 O ATOM 0 H GLU A 26 10.654 15.699 9.791 1.00 1.00 H new ATOM 0 HA GLU A 26 8.473 14.737 11.488 1.00 1.00 H new ATOM 0 HB2 GLU A 26 10.290 16.195 12.399 1.00 1.00 H new ATOM 0 HB3 GLU A 26 9.851 17.448 11.255 1.00 1.00 H new ATOM 0 HG2 GLU A 26 7.508 17.443 12.250 1.00 1.00 H new ATOM 0 HG3 GLU A 26 8.078 16.321 13.470 1.00 1.00 H new ATOM 362 N ASN A 27 6.533 16.015 10.567 1.00 1.00 N ATOM 363 CA ASN A 27 5.351 16.541 9.895 1.00 1.00 C ATOM 364 C ASN A 27 4.839 17.772 10.629 1.00 1.00 C ATOM 365 O ASN A 27 5.472 18.257 11.568 1.00 1.00 O ATOM 366 CB ASN A 27 4.240 15.486 9.847 1.00 1.00 C ATOM 367 CG ASN A 27 4.638 14.228 10.615 1.00 1.00 C ATOM 368 OD1 ASN A 27 5.706 13.661 10.387 1.00 1.00 O ATOM 369 ND2 ASN A 27 3.774 13.792 11.524 1.00 1.00 N ATOM 0 H ASN A 27 6.333 15.531 11.443 1.00 1.00 H new ATOM 0 HA ASN A 27 5.631 16.809 8.876 1.00 1.00 H new ATOM 0 HB2 ASN A 27 3.324 15.899 10.270 1.00 1.00 H new ATOM 0 HB3 ASN A 27 4.024 15.229 8.810 1.00 1.00 H new ATOM 0 HD21 ASN A 27 3.984 12.955 12.067 1.00 1.00 H new ATOM 0 HD22 ASN A 27 2.900 14.295 11.679 1.00 1.00 H new ATOM 376 N GLU A 28 3.682 18.266 10.203 1.00 1.00 N ATOM 377 CA GLU A 28 3.072 19.430 10.822 1.00 1.00 C ATOM 378 C GLU A 28 2.138 18.991 11.940 1.00 1.00 C ATOM 379 O GLU A 28 1.973 19.692 12.938 1.00 1.00 O ATOM 380 CB GLU A 28 2.300 20.238 9.783 1.00 1.00 C ATOM 381 CG GLU A 28 1.989 21.641 10.297 1.00 1.00 C ATOM 382 CD GLU A 28 1.958 22.633 9.142 1.00 1.00 C ATOM 383 OE1 GLU A 28 1.566 22.234 8.025 1.00 1.00 O ATOM 384 OE2 GLU A 28 2.327 23.807 9.354 1.00 1.00 O ATOM 0 H GLU A 28 3.148 17.874 9.427 1.00 1.00 H new ATOM 0 HA GLU A 28 3.858 20.059 11.240 1.00 1.00 H new ATOM 0 HB2 GLU A 28 2.882 20.305 8.864 1.00 1.00 H new ATOM 0 HB3 GLU A 28 1.371 19.724 9.535 1.00 1.00 H new ATOM 0 HG2 GLU A 28 1.028 21.642 10.812 1.00 1.00 H new ATOM 0 HG3 GLU A 28 2.741 21.944 11.025 1.00 1.00 H new ATOM 391 N ASN A 29 1.531 17.819 11.767 1.00 1.00 N ATOM 392 CA ASN A 29 0.616 17.277 12.762 1.00 1.00 C ATOM 393 C ASN A 29 1.221 17.414 14.150 1.00 1.00 C ATOM 394 O ASN A 29 0.507 17.599 15.135 1.00 1.00 O ATOM 395 CB ASN A 29 0.328 15.809 12.462 1.00 1.00 C ATOM 396 CG ASN A 29 -0.734 15.275 13.414 1.00 1.00 C ATOM 397 OD1 ASN A 29 -1.925 15.283 13.102 1.00 1.00 O ATOM 398 ND2 ASN A 29 -0.300 14.808 14.580 1.00 1.00 N ATOM 0 H ASN A 29 1.658 17.228 10.945 1.00 1.00 H new ATOM 0 HA ASN A 29 -0.319 17.835 12.725 1.00 1.00 H new ATOM 0 HB2 ASN A 29 -0.010 15.701 11.431 1.00 1.00 H new ATOM 0 HB3 ASN A 29 1.242 15.224 12.561 1.00 1.00 H new ATOM 0 HD21 ASN A 29 -0.964 14.436 15.259 1.00 1.00 H new ATOM 0 HD22 ASN A 29 0.697 14.821 14.796 1.00 1.00 H new ATOM 405 N GLY A 30 2.545 17.326 14.217 1.00 1.00 N ATOM 406 CA GLY A 30 3.254 17.444 15.481 1.00 1.00 C ATOM 407 C GLY A 30 3.931 16.133 15.848 1.00 1.00 C ATOM 408 O GLY A 30 4.195 15.866 17.021 1.00 1.00 O ATOM 0 H GLY A 30 3.147 17.173 13.408 1.00 1.00 H new ATOM 0 HA2 GLY A 30 4.000 18.236 15.412 1.00 1.00 H new ATOM 0 HA3 GLY A 30 2.557 17.731 16.268 1.00 1.00 H new ATOM 412 N ASN A 31 4.211 15.315 14.841 1.00 1.00 N ATOM 413 CA ASN A 31 4.862 14.029 15.058 1.00 1.00 C ATOM 414 C ASN A 31 5.946 13.814 14.015 1.00 1.00 C ATOM 415 O ASN A 31 6.293 14.731 13.277 1.00 1.00 O ATOM 416 CB ASN A 31 3.829 12.909 14.976 1.00 1.00 C ATOM 417 CG ASN A 31 3.474 12.414 16.372 1.00 1.00 C ATOM 418 OD1 ASN A 31 4.053 11.445 16.864 1.00 1.00 O ATOM 419 ND2 ASN A 31 2.519 13.080 17.011 1.00 1.00 N ATOM 0 H ASN A 31 3.997 15.520 13.865 1.00 1.00 H new ATOM 0 HA ASN A 31 5.319 14.021 16.048 1.00 1.00 H new ATOM 0 HB2 ASN A 31 2.932 13.268 14.471 1.00 1.00 H new ATOM 0 HB3 ASN A 31 4.222 12.085 14.380 1.00 1.00 H new ATOM 0 HD21 ASN A 31 2.238 12.794 17.949 1.00 1.00 H new ATOM 0 HD22 ASN A 31 2.067 13.877 16.564 1.00 1.00 H new ATOM 426 N THR A 32 6.478 12.599 13.953 1.00 1.00 N ATOM 427 CA THR A 32 7.520 12.274 12.986 1.00 1.00 C ATOM 428 C THR A 32 7.302 10.873 12.429 1.00 1.00 C ATOM 429 O THR A 32 7.026 9.934 13.176 1.00 1.00 O ATOM 430 CB THR A 32 8.900 12.384 13.635 1.00 1.00 C ATOM 431 OG1 THR A 32 9.885 12.610 12.638 1.00 1.00 O ATOM 432 CG2 THR A 32 9.240 11.126 14.427 1.00 1.00 C ATOM 0 H THR A 32 6.206 11.825 14.559 1.00 1.00 H new ATOM 0 HA THR A 32 7.469 12.987 12.163 1.00 1.00 H new ATOM 0 HB THR A 32 8.884 13.225 14.328 1.00 1.00 H new ATOM 0 HG1 THR A 32 9.469 12.567 11.752 1.00 1.00 H new ATOM 0 HG21 THR A 32 10.227 11.235 14.876 1.00 1.00 H new ATOM 0 HG22 THR A 32 8.498 10.979 15.212 1.00 1.00 H new ATOM 0 HG23 THR A 32 9.238 10.264 13.760 1.00 1.00 H new ATOM 440 N VAL A 33 7.431 10.736 11.115 1.00 1.00 N ATOM 441 CA VAL A 33 7.251 9.447 10.458 1.00 1.00 C ATOM 442 C VAL A 33 8.509 9.086 9.685 1.00 1.00 C ATOM 443 O VAL A 33 9.476 9.841 9.676 1.00 1.00 O ATOM 444 CB VAL A 33 6.057 9.499 9.507 1.00 1.00 C ATOM 445 CG1 VAL A 33 5.408 8.124 9.387 1.00 1.00 C ATOM 446 CG2 VAL A 33 5.035 10.530 9.981 1.00 1.00 C ATOM 0 H VAL A 33 7.660 11.503 10.482 1.00 1.00 H new ATOM 0 HA VAL A 33 7.062 8.688 11.217 1.00 1.00 H new ATOM 0 HB VAL A 33 6.417 9.799 8.523 1.00 1.00 H new ATOM 0 HG11 VAL A 33 4.559 8.181 8.705 1.00 1.00 H new ATOM 0 HG12 VAL A 33 6.136 7.410 9.001 1.00 1.00 H new ATOM 0 HG13 VAL A 33 5.064 7.797 10.368 1.00 1.00 H new ATOM 0 HG21 VAL A 33 4.192 10.551 9.290 1.00 1.00 H new ATOM 0 HG22 VAL A 33 4.681 10.261 10.976 1.00 1.00 H new ATOM 0 HG23 VAL A 33 5.501 11.515 10.016 1.00 1.00 H new ATOM 456 N LYS A 34 8.494 7.931 9.034 1.00 1.00 N ATOM 457 CA LYS A 34 9.643 7.486 8.259 1.00 1.00 C ATOM 458 C LYS A 34 9.305 7.472 6.774 1.00 1.00 C ATOM 459 O LYS A 34 8.265 6.951 6.371 1.00 1.00 O ATOM 460 CB LYS A 34 10.064 6.093 8.708 1.00 1.00 C ATOM 461 CG LYS A 34 11.145 6.168 9.779 1.00 1.00 C ATOM 462 CD LYS A 34 11.308 4.828 10.493 1.00 1.00 C ATOM 463 CE LYS A 34 12.779 4.502 10.729 1.00 1.00 C ATOM 464 NZ LYS A 34 12.933 3.346 11.657 1.00 1.00 N ATOM 0 H LYS A 34 7.702 7.288 9.027 1.00 1.00 H new ATOM 0 HA LYS A 34 10.467 8.180 8.425 1.00 1.00 H new ATOM 0 HB2 LYS A 34 9.199 5.555 9.096 1.00 1.00 H new ATOM 0 HB3 LYS A 34 10.433 5.527 7.853 1.00 1.00 H new ATOM 0 HG2 LYS A 34 12.092 6.458 9.324 1.00 1.00 H new ATOM 0 HG3 LYS A 34 10.890 6.941 10.504 1.00 1.00 H new ATOM 0 HD2 LYS A 34 10.782 4.855 11.447 1.00 1.00 H new ATOM 0 HD3 LYS A 34 10.849 4.038 9.898 1.00 1.00 H new ATOM 0 HE2 LYS A 34 13.261 4.275 9.778 1.00 1.00 H new ATOM 0 HE3 LYS A 34 13.286 5.374 11.143 1.00 1.00 H new ATOM 0 HZ1 LYS A 34 13.944 3.147 11.799 1.00 1.00 H new ATOM 0 HZ2 LYS A 34 12.493 3.574 12.571 1.00 1.00 H new ATOM 0 HZ3 LYS A 34 12.469 2.509 11.249 1.00 1.00 H new ATOM 478 N ARG A 35 10.189 8.043 5.964 1.00 1.00 N ATOM 479 CA ARG A 35 9.988 8.092 4.521 1.00 1.00 C ATOM 480 C ARG A 35 11.129 7.374 3.813 1.00 1.00 C ATOM 481 O ARG A 35 11.972 6.748 4.455 1.00 1.00 O ATOM 482 CB ARG A 35 9.916 9.543 4.051 1.00 1.00 C ATOM 483 CG ARG A 35 8.666 10.235 4.589 1.00 1.00 C ATOM 484 CD ARG A 35 8.903 11.731 4.777 1.00 1.00 C ATOM 485 NE ARG A 35 7.898 12.291 5.674 1.00 1.00 N ATOM 486 CZ ARG A 35 7.861 13.589 5.955 1.00 1.00 C ATOM 487 NH1 ARG A 35 8.695 14.424 5.351 1.00 1.00 N ATOM 488 NH2 ARG A 35 6.989 14.054 6.840 1.00 1.00 N ATOM 0 H ARG A 35 11.054 8.479 6.283 1.00 1.00 H new ATOM 0 HA ARG A 35 9.049 7.594 4.278 1.00 1.00 H new ATOM 0 HB2 ARG A 35 10.804 10.080 4.383 1.00 1.00 H new ATOM 0 HB3 ARG A 35 9.913 9.576 2.961 1.00 1.00 H new ATOM 0 HG2 ARG A 35 7.836 10.079 3.900 1.00 1.00 H new ATOM 0 HG3 ARG A 35 8.380 9.787 5.540 1.00 1.00 H new ATOM 0 HD2 ARG A 35 9.900 11.900 5.185 1.00 1.00 H new ATOM 0 HD3 ARG A 35 8.863 12.237 3.812 1.00 1.00 H new ATOM 0 HE ARG A 35 7.207 11.671 6.096 1.00 1.00 H new ATOM 0 HH11 ARG A 35 9.366 14.070 4.669 1.00 1.00 H new ATOM 0 HH12 ARG A 35 8.665 15.420 5.568 1.00 1.00 H new ATOM 0 HH21 ARG A 35 6.345 13.415 7.306 1.00 1.00 H new ATOM 0 HH22 ARG A 35 6.962 15.051 7.054 1.00 1.00 H new ATOM 502 N CYS A 36 11.152 7.463 2.488 1.00 1.00 N ATOM 503 CA CYS A 36 12.193 6.816 1.700 1.00 1.00 C ATOM 504 C CYS A 36 13.140 7.854 1.114 1.00 1.00 C ATOM 505 O CYS A 36 12.724 8.944 0.722 1.00 1.00 O ATOM 506 CB CYS A 36 11.570 5.984 0.586 1.00 1.00 C ATOM 507 SG CYS A 36 12.603 4.579 0.137 1.00 1.00 S ATOM 0 H CYS A 36 10.463 7.976 1.938 1.00 1.00 H new ATOM 0 HA CYS A 36 12.763 6.157 2.354 1.00 1.00 H new ATOM 0 HB2 CYS A 36 10.590 5.627 0.904 1.00 1.00 H new ATOM 0 HB3 CYS A 36 11.411 6.612 -0.290 1.00 1.00 H new ATOM 512 N ASP A 37 14.419 7.504 1.063 1.00 1.00 N ATOM 513 CA ASP A 37 15.447 8.391 0.533 1.00 1.00 C ATOM 514 C ASP A 37 15.313 8.520 -0.978 1.00 1.00 C ATOM 515 O ASP A 37 14.898 9.601 -1.448 1.00 0.00 O ATOM 516 CB ASP A 37 16.827 7.846 0.893 1.00 1.00 C ATOM 517 CG ASP A 37 17.285 8.412 2.229 1.00 1.00 C ATOM 518 OD1 ASP A 37 16.638 8.113 3.256 1.00 1.00 O ATOM 519 OD2 ASP A 37 18.290 9.153 2.250 1.00 1.00 O ATOM 520 OXT ASP A 37 15.621 7.542 -1.689 1.00 0.00 O ATOM 0 H ASP A 37 14.772 6.603 1.386 1.00 1.00 H new ATOM 0 HA ASP A 37 15.323 9.380 0.974 1.00 1.00 H new ATOM 0 HB2 ASP A 37 16.794 6.758 0.943 1.00 1.00 H new ATOM 0 HB3 ASP A 37 17.544 8.108 0.114 1.00 1.00 H new