USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 185 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 683 CYS SG : rot 160:sc= 0.798 USER MOD Set 1.2: A 686 CYS SG : rot -55:sc= 1.29 USER MOD Set 1.3: A 699 HIS : no HD1:sc= 0.393 K(o=0.23,f=-3.6) USER MOD Set 1.4: A 703 HIS : no HE2:sc= -2.25 X(o=0.23,f=0.12) USER MOD Single : A 681 TYR OH : rot 180:sc= 0 USER MOD Single : A 682 GLN : amide:sc= -4.14! C(o=-4.1!,f=-5.7!) USER MOD Single : A 684 ASN : amide:sc=-0.00766 K(o=-0.0077,f=-0.52) USER MOD Single : A 688 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 691 SER OG : rot 180:sc= 0 USER MOD Single : A 692 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 693 THR OG1 : rot 180:sc= 0 USER MOD Single : A 694 SER OG : rot 180:sc= 0 USER MOD Single : A 695 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 700 GLN : amide:sc= -0.154 K(o=-0.15,f=-2.3!) USER MOD ----------------------------------------------------------------- ATOM 116 N PRO A 680 -1.889 4.636 1.267 1.00 0.00 N ATOM 117 CA PRO A 680 -2.466 3.438 0.649 1.00 0.00 C ATOM 118 C PRO A 680 -1.424 2.351 0.409 1.00 0.00 C ATOM 119 O PRO A 680 -1.667 1.175 0.677 1.00 0.00 O ATOM 120 CB PRO A 680 -3.016 3.956 -0.682 1.00 0.00 C ATOM 121 CG PRO A 680 -2.195 5.161 -0.988 1.00 0.00 C ATOM 122 CD PRO A 680 -1.857 5.780 0.340 1.00 0.00 C ATOM 0 HA PRO A 680 -3.219 2.973 1.285 1.00 0.00 H new ATOM 0 HB2 PRO A 680 -2.925 3.205 -1.467 1.00 0.00 H new ATOM 0 HB3 PRO A 680 -4.074 4.207 -0.602 1.00 0.00 H new ATOM 0 HG2 PRO A 680 -1.291 4.889 -1.533 1.00 0.00 H new ATOM 0 HG3 PRO A 680 -2.747 5.861 -1.615 1.00 0.00 H new ATOM 0 HD2 PRO A 680 -0.877 6.257 0.323 1.00 0.00 H new ATOM 0 HD3 PRO A 680 -2.579 6.546 0.622 1.00 0.00 H new ATOM 130 N TYR A 681 -0.263 2.753 -0.098 1.00 0.00 N ATOM 131 CA TYR A 681 0.815 1.812 -0.376 1.00 0.00 C ATOM 132 C TYR A 681 2.011 2.069 0.536 1.00 0.00 C ATOM 133 O TYR A 681 2.786 1.159 0.832 1.00 0.00 O ATOM 134 CB TYR A 681 1.245 1.914 -1.840 1.00 0.00 C ATOM 135 CG TYR A 681 1.752 3.285 -2.228 1.00 0.00 C ATOM 136 CD1 TYR A 681 3.066 3.659 -1.971 1.00 0.00 C ATOM 137 CD2 TYR A 681 0.919 4.206 -2.849 1.00 0.00 C ATOM 138 CE1 TYR A 681 3.534 4.910 -2.322 1.00 0.00 C ATOM 139 CE2 TYR A 681 1.379 5.459 -3.206 1.00 0.00 C ATOM 140 CZ TYR A 681 2.687 5.807 -2.940 1.00 0.00 C ATOM 141 OH TYR A 681 3.149 7.054 -3.292 1.00 0.00 O ATOM 0 H TYR A 681 -0.045 3.723 -0.324 1.00 0.00 H new ATOM 0 HA TYR A 681 0.443 0.806 -0.183 1.00 0.00 H new ATOM 0 HB2 TYR A 681 2.026 1.179 -2.032 1.00 0.00 H new ATOM 0 HB3 TYR A 681 0.400 1.655 -2.477 1.00 0.00 H new ATOM 0 HD1 TYR A 681 3.732 2.959 -1.489 1.00 0.00 H new ATOM 0 HD2 TYR A 681 -0.106 3.938 -3.057 1.00 0.00 H new ATOM 0 HE1 TYR A 681 4.558 5.185 -2.114 1.00 0.00 H new ATOM 0 HE2 TYR A 681 0.718 6.162 -3.691 1.00 0.00 H new ATOM 0 HH TYR A 681 2.427 7.562 -3.718 1.00 0.00 H new ATOM 151 N GLN A 682 2.153 3.314 0.978 1.00 0.00 N ATOM 152 CA GLN A 682 3.254 3.692 1.856 1.00 0.00 C ATOM 153 C GLN A 682 3.330 2.764 3.064 1.00 0.00 C ATOM 154 O GLN A 682 2.336 2.551 3.759 1.00 0.00 O ATOM 155 CB GLN A 682 3.091 5.141 2.319 1.00 0.00 C ATOM 156 CG GLN A 682 4.090 5.554 3.387 1.00 0.00 C ATOM 157 CD GLN A 682 4.051 7.041 3.680 1.00 0.00 C ATOM 158 OE1 GLN A 682 3.693 7.845 2.819 1.00 0.00 O ATOM 159 NE2 GLN A 682 4.419 7.415 4.899 1.00 0.00 N ATOM 0 H GLN A 682 1.520 4.078 0.743 1.00 0.00 H new ATOM 0 HA GLN A 682 4.183 3.601 1.293 1.00 0.00 H new ATOM 0 HB2 GLN A 682 3.197 5.803 1.459 1.00 0.00 H new ATOM 0 HB3 GLN A 682 2.081 5.279 2.705 1.00 0.00 H new ATOM 0 HG2 GLN A 682 3.885 5.002 4.304 1.00 0.00 H new ATOM 0 HG3 GLN A 682 5.094 5.277 3.066 1.00 0.00 H new ATOM 0 HE21 GLN A 682 4.709 6.715 5.582 1.00 0.00 H new ATOM 0 HE22 GLN A 682 4.412 8.403 5.153 1.00 0.00 H new ATOM 168 N CYS A 683 4.515 2.215 3.308 1.00 0.00 N ATOM 169 CA CYS A 683 4.721 1.309 4.432 1.00 0.00 C ATOM 170 C CYS A 683 4.263 1.950 5.739 1.00 0.00 C ATOM 171 O CYS A 683 4.625 3.085 6.045 1.00 0.00 O ATOM 172 CB CYS A 683 6.196 0.916 4.533 1.00 0.00 C ATOM 173 SG CYS A 683 6.563 -0.252 5.882 1.00 0.00 S ATOM 0 H CYS A 683 5.347 2.382 2.743 1.00 0.00 H new ATOM 0 HA CYS A 683 4.124 0.414 4.259 1.00 0.00 H new ATOM 0 HB2 CYS A 683 6.508 0.472 3.588 1.00 0.00 H new ATOM 0 HB3 CYS A 683 6.792 1.817 4.675 1.00 0.00 H new ATOM 0 HG CYS A 683 7.695 -0.845 5.646 1.00 0.00 H new ATOM 178 N ASN A 684 3.465 1.213 6.505 1.00 0.00 N ATOM 179 CA ASN A 684 2.958 1.710 7.779 1.00 0.00 C ATOM 180 C ASN A 684 3.672 1.039 8.948 1.00 0.00 C ATOM 181 O ASN A 684 3.767 1.605 10.037 1.00 0.00 O ATOM 182 CB ASN A 684 1.450 1.467 7.880 1.00 0.00 C ATOM 183 CG ASN A 684 0.769 2.445 8.817 1.00 0.00 C ATOM 184 OD1 ASN A 684 1.426 3.138 9.594 1.00 0.00 O ATOM 185 ND2 ASN A 684 -0.556 2.506 8.748 1.00 0.00 N ATOM 0 H ASN A 684 3.156 0.271 6.266 1.00 0.00 H new ATOM 0 HA ASN A 684 3.151 2.782 7.826 1.00 0.00 H new ATOM 0 HB2 ASN A 684 1.004 1.548 6.888 1.00 0.00 H new ATOM 0 HB3 ASN A 684 1.271 0.450 8.228 1.00 0.00 H new ATOM 0 HD21 ASN A 684 -1.069 3.146 9.354 1.00 0.00 H new ATOM 0 HD22 ASN A 684 -1.060 1.913 8.089 1.00 0.00 H new ATOM 192 N GLU A 685 4.173 -0.170 8.713 1.00 0.00 N ATOM 193 CA GLU A 685 4.879 -0.917 9.747 1.00 0.00 C ATOM 194 C GLU A 685 5.985 -0.072 10.371 1.00 0.00 C ATOM 195 O GLU A 685 6.130 -0.021 11.593 1.00 0.00 O ATOM 196 CB GLU A 685 5.471 -2.202 9.165 1.00 0.00 C ATOM 197 CG GLU A 685 4.423 -3.219 8.742 1.00 0.00 C ATOM 198 CD GLU A 685 4.921 -4.647 8.847 1.00 0.00 C ATOM 199 OE1 GLU A 685 5.238 -5.083 9.973 1.00 0.00 O ATOM 200 OE2 GLU A 685 4.993 -5.329 7.803 1.00 0.00 O ATOM 0 H GLU A 685 4.103 -0.652 7.817 1.00 0.00 H new ATOM 0 HA GLU A 685 4.161 -1.176 10.525 1.00 0.00 H new ATOM 0 HB2 GLU A 685 6.089 -1.949 8.303 1.00 0.00 H new ATOM 0 HB3 GLU A 685 6.128 -2.657 9.906 1.00 0.00 H new ATOM 0 HG2 GLU A 685 3.536 -3.101 9.364 1.00 0.00 H new ATOM 0 HG3 GLU A 685 4.121 -3.018 7.714 1.00 0.00 H new ATOM 207 N CYS A 686 6.765 0.591 9.523 1.00 0.00 N ATOM 208 CA CYS A 686 7.859 1.434 9.988 1.00 0.00 C ATOM 209 C CYS A 686 7.618 2.894 9.614 1.00 0.00 C ATOM 210 O CYS A 686 8.114 3.805 10.276 1.00 0.00 O ATOM 211 CB CYS A 686 9.186 0.957 9.395 1.00 0.00 C ATOM 212 SG CYS A 686 9.349 1.250 7.605 1.00 0.00 S ATOM 0 H CYS A 686 6.659 0.560 8.509 1.00 0.00 H new ATOM 0 HA CYS A 686 7.906 1.358 11.074 1.00 0.00 H new ATOM 0 HB2 CYS A 686 10.004 1.460 9.911 1.00 0.00 H new ATOM 0 HB3 CYS A 686 9.296 -0.110 9.589 1.00 0.00 H new ATOM 0 HG CYS A 686 8.345 0.707 6.983 1.00 0.00 H new ATOM 217 N GLY A 687 6.853 3.107 8.548 1.00 0.00 N ATOM 218 CA GLY A 687 6.559 4.458 8.104 1.00 0.00 C ATOM 219 C GLY A 687 7.560 4.964 7.085 1.00 0.00 C ATOM 220 O GLY A 687 8.320 5.893 7.358 1.00 0.00 O ATOM 0 H GLY A 687 6.432 2.369 7.984 1.00 0.00 H new ATOM 0 HA2 GLY A 687 5.559 4.485 7.671 1.00 0.00 H new ATOM 0 HA3 GLY A 687 6.552 5.127 8.965 1.00 0.00 H new ATOM 224 N LYS A 688 7.564 4.350 5.907 1.00 0.00 N ATOM 225 CA LYS A 688 8.479 4.742 4.842 1.00 0.00 C ATOM 226 C LYS A 688 7.774 4.741 3.490 1.00 0.00 C ATOM 227 O LYS A 688 7.199 3.733 3.081 1.00 0.00 O ATOM 228 CB LYS A 688 9.683 3.798 4.802 1.00 0.00 C ATOM 229 CG LYS A 688 10.917 4.412 4.164 1.00 0.00 C ATOM 230 CD LYS A 688 12.054 3.408 4.069 1.00 0.00 C ATOM 231 CE LYS A 688 13.320 4.051 3.525 1.00 0.00 C ATOM 232 NZ LYS A 688 14.387 3.043 3.269 1.00 0.00 N ATOM 0 H LYS A 688 6.943 3.578 5.666 1.00 0.00 H new ATOM 0 HA LYS A 688 8.825 5.754 5.050 1.00 0.00 H new ATOM 0 HB2 LYS A 688 9.926 3.489 5.819 1.00 0.00 H new ATOM 0 HB3 LYS A 688 9.410 2.898 4.252 1.00 0.00 H new ATOM 0 HG2 LYS A 688 10.669 4.777 3.167 1.00 0.00 H new ATOM 0 HG3 LYS A 688 11.239 5.274 4.748 1.00 0.00 H new ATOM 0 HD2 LYS A 688 12.253 2.987 5.055 1.00 0.00 H new ATOM 0 HD3 LYS A 688 11.758 2.581 3.423 1.00 0.00 H new ATOM 0 HE2 LYS A 688 13.090 4.580 2.600 1.00 0.00 H new ATOM 0 HE3 LYS A 688 13.684 4.794 4.235 1.00 0.00 H new ATOM 0 HZ1 LYS A 688 15.234 3.520 2.899 1.00 0.00 H new ATOM 0 HZ2 LYS A 688 14.624 2.556 4.157 1.00 0.00 H new ATOM 0 HZ3 LYS A 688 14.049 2.349 2.572 1.00 0.00 H new ATOM 246 N ALA A 689 7.824 5.876 2.800 1.00 0.00 N ATOM 247 CA ALA A 689 7.192 6.003 1.492 1.00 0.00 C ATOM 248 C ALA A 689 8.229 5.947 0.375 1.00 0.00 C ATOM 249 O ALA A 689 9.408 6.224 0.594 1.00 0.00 O ATOM 250 CB ALA A 689 6.398 7.298 1.414 1.00 0.00 C ATOM 0 H ALA A 689 8.295 6.720 3.125 1.00 0.00 H new ATOM 0 HA ALA A 689 6.510 5.163 1.361 1.00 0.00 H new ATOM 0 HB1 ALA A 689 5.931 7.380 0.432 1.00 0.00 H new ATOM 0 HB2 ALA A 689 5.626 7.299 2.184 1.00 0.00 H new ATOM 0 HB3 ALA A 689 7.067 8.145 1.570 1.00 0.00 H new ATOM 256 N PHE A 690 7.781 5.587 -0.823 1.00 0.00 N ATOM 257 CA PHE A 690 8.670 5.493 -1.975 1.00 0.00 C ATOM 258 C PHE A 690 8.032 6.127 -3.208 1.00 0.00 C ATOM 259 O PHE A 690 6.809 6.159 -3.340 1.00 0.00 O ATOM 260 CB PHE A 690 9.016 4.030 -2.262 1.00 0.00 C ATOM 261 CG PHE A 690 9.906 3.410 -1.223 1.00 0.00 C ATOM 262 CD1 PHE A 690 9.410 3.086 0.029 1.00 0.00 C ATOM 263 CD2 PHE A 690 11.239 3.153 -1.499 1.00 0.00 C ATOM 264 CE1 PHE A 690 10.227 2.515 0.987 1.00 0.00 C ATOM 265 CE2 PHE A 690 12.061 2.582 -0.545 1.00 0.00 C ATOM 266 CZ PHE A 690 11.554 2.263 0.700 1.00 0.00 C ATOM 0 H PHE A 690 6.808 5.356 -1.021 1.00 0.00 H new ATOM 0 HA PHE A 690 9.585 6.036 -1.741 1.00 0.00 H new ATOM 0 HB2 PHE A 690 8.094 3.453 -2.330 1.00 0.00 H new ATOM 0 HB3 PHE A 690 9.505 3.964 -3.234 1.00 0.00 H new ATOM 0 HD1 PHE A 690 8.373 3.282 0.259 1.00 0.00 H new ATOM 0 HD2 PHE A 690 11.641 3.401 -2.470 1.00 0.00 H new ATOM 0 HE1 PHE A 690 9.828 2.266 1.959 1.00 0.00 H new ATOM 0 HE2 PHE A 690 13.098 2.386 -0.773 1.00 0.00 H new ATOM 0 HZ PHE A 690 12.194 1.818 1.447 1.00 0.00 H new ATOM 276 N SER A 691 8.871 6.632 -4.108 1.00 0.00 N ATOM 277 CA SER A 691 8.390 7.269 -5.328 1.00 0.00 C ATOM 278 C SER A 691 7.541 6.302 -6.148 1.00 0.00 C ATOM 279 O SER A 691 6.526 6.689 -6.726 1.00 0.00 O ATOM 280 CB SER A 691 9.568 7.769 -6.166 1.00 0.00 C ATOM 281 OG SER A 691 9.124 8.309 -7.398 1.00 0.00 O ATOM 0 H SER A 691 9.887 6.612 -4.015 1.00 0.00 H new ATOM 0 HA SER A 691 7.769 8.119 -5.044 1.00 0.00 H new ATOM 0 HB2 SER A 691 10.118 8.528 -5.610 1.00 0.00 H new ATOM 0 HB3 SER A 691 10.260 6.948 -6.353 1.00 0.00 H new ATOM 0 HG SER A 691 9.895 8.623 -7.915 1.00 0.00 H new ATOM 287 N GLN A 692 7.965 5.044 -6.192 1.00 0.00 N ATOM 288 CA GLN A 692 7.245 4.021 -6.942 1.00 0.00 C ATOM 289 C GLN A 692 7.066 2.758 -6.106 1.00 0.00 C ATOM 290 O GLN A 692 7.933 2.401 -5.307 1.00 0.00 O ATOM 291 CB GLN A 692 7.989 3.689 -8.236 1.00 0.00 C ATOM 292 CG GLN A 692 7.092 3.128 -9.327 1.00 0.00 C ATOM 293 CD GLN A 692 7.655 3.350 -10.717 1.00 0.00 C ATOM 294 OE1 GLN A 692 8.762 2.910 -11.028 1.00 0.00 O ATOM 295 NE2 GLN A 692 6.893 4.034 -11.563 1.00 0.00 N ATOM 0 H GLN A 692 8.803 4.708 -5.718 1.00 0.00 H new ATOM 0 HA GLN A 692 6.259 4.414 -7.189 1.00 0.00 H new ATOM 0 HB2 GLN A 692 8.477 4.591 -8.606 1.00 0.00 H new ATOM 0 HB3 GLN A 692 8.776 2.967 -8.018 1.00 0.00 H new ATOM 0 HG2 GLN A 692 6.951 2.060 -9.163 1.00 0.00 H new ATOM 0 HG3 GLN A 692 6.109 3.593 -9.259 1.00 0.00 H new ATOM 0 HE21 GLN A 692 5.982 4.380 -11.263 1.00 0.00 H new ATOM 0 HE22 GLN A 692 7.219 4.213 -12.513 1.00 0.00 H new ATOM 304 N THR A 693 5.935 2.085 -6.294 1.00 0.00 N ATOM 305 CA THR A 693 5.641 0.863 -5.557 1.00 0.00 C ATOM 306 C THR A 693 6.659 -0.228 -5.872 1.00 0.00 C ATOM 307 O THR A 693 6.893 -1.125 -5.062 1.00 0.00 O ATOM 308 CB THR A 693 4.229 0.339 -5.878 1.00 0.00 C ATOM 309 OG1 THR A 693 4.035 0.290 -7.296 1.00 0.00 O ATOM 310 CG2 THR A 693 3.166 1.225 -5.245 1.00 0.00 C ATOM 0 H THR A 693 5.207 2.366 -6.951 1.00 0.00 H new ATOM 0 HA THR A 693 5.696 1.113 -4.497 1.00 0.00 H new ATOM 0 HB THR A 693 4.135 -0.665 -5.465 1.00 0.00 H new ATOM 0 HG1 THR A 693 3.135 -0.046 -7.492 1.00 0.00 H new ATOM 0 HG21 THR A 693 2.177 0.835 -5.486 1.00 0.00 H new ATOM 0 HG22 THR A 693 3.299 1.236 -4.163 1.00 0.00 H new ATOM 0 HG23 THR A 693 3.260 2.240 -5.632 1.00 0.00 H new ATOM 318 N SER A 694 7.263 -0.144 -7.053 1.00 0.00 N ATOM 319 CA SER A 694 8.254 -1.126 -7.476 1.00 0.00 C ATOM 320 C SER A 694 9.340 -1.293 -6.417 1.00 0.00 C ATOM 321 O SER A 694 9.701 -2.412 -6.053 1.00 0.00 O ATOM 322 CB SER A 694 8.883 -0.706 -8.806 1.00 0.00 C ATOM 323 OG SER A 694 9.349 -1.833 -9.528 1.00 0.00 O ATOM 0 H SER A 694 7.083 0.594 -7.734 1.00 0.00 H new ATOM 0 HA SER A 694 7.749 -2.083 -7.607 1.00 0.00 H new ATOM 0 HB2 SER A 694 8.150 -0.165 -9.404 1.00 0.00 H new ATOM 0 HB3 SER A 694 9.711 -0.021 -8.620 1.00 0.00 H new ATOM 0 HG SER A 694 9.745 -1.538 -10.375 1.00 0.00 H new ATOM 329 N LYS A 695 9.857 -0.171 -5.927 1.00 0.00 N ATOM 330 CA LYS A 695 10.900 -0.190 -4.909 1.00 0.00 C ATOM 331 C LYS A 695 10.323 -0.555 -3.545 1.00 0.00 C ATOM 332 O LYS A 695 11.012 -1.133 -2.703 1.00 0.00 O ATOM 333 CB LYS A 695 11.593 1.172 -4.834 1.00 0.00 C ATOM 334 CG LYS A 695 12.758 1.317 -5.797 1.00 0.00 C ATOM 335 CD LYS A 695 14.032 0.718 -5.225 1.00 0.00 C ATOM 336 CE LYS A 695 14.709 1.673 -4.253 1.00 0.00 C ATOM 337 NZ LYS A 695 15.777 0.998 -3.466 1.00 0.00 N ATOM 0 H LYS A 695 9.570 0.763 -6.219 1.00 0.00 H new ATOM 0 HA LYS A 695 11.632 -0.948 -5.189 1.00 0.00 H new ATOM 0 HB2 LYS A 695 10.862 1.954 -5.041 1.00 0.00 H new ATOM 0 HB3 LYS A 695 11.951 1.332 -3.817 1.00 0.00 H new ATOM 0 HG2 LYS A 695 12.515 0.826 -6.740 1.00 0.00 H new ATOM 0 HG3 LYS A 695 12.919 2.372 -6.019 1.00 0.00 H new ATOM 0 HD2 LYS A 695 13.799 -0.217 -4.715 1.00 0.00 H new ATOM 0 HD3 LYS A 695 14.718 0.476 -6.037 1.00 0.00 H new ATOM 0 HE2 LYS A 695 15.138 2.509 -4.805 1.00 0.00 H new ATOM 0 HE3 LYS A 695 13.964 2.088 -3.574 1.00 0.00 H new ATOM 0 HZ1 LYS A 695 16.214 1.682 -2.816 1.00 0.00 H new ATOM 0 HZ2 LYS A 695 15.364 0.216 -2.919 1.00 0.00 H new ATOM 0 HZ3 LYS A 695 16.501 0.624 -4.112 1.00 0.00 H new ATOM 351 N LEU A 696 9.056 -0.217 -3.334 1.00 0.00 N ATOM 352 CA LEU A 696 8.386 -0.510 -2.072 1.00 0.00 C ATOM 353 C LEU A 696 8.287 -2.016 -1.845 1.00 0.00 C ATOM 354 O LEU A 696 8.461 -2.497 -0.726 1.00 0.00 O ATOM 355 CB LEU A 696 6.989 0.112 -2.057 1.00 0.00 C ATOM 356 CG LEU A 696 6.056 -0.358 -0.940 1.00 0.00 C ATOM 357 CD1 LEU A 696 6.583 0.084 0.416 1.00 0.00 C ATOM 358 CD2 LEU A 696 4.647 0.169 -1.165 1.00 0.00 C ATOM 0 H LEU A 696 8.472 0.260 -4.021 1.00 0.00 H new ATOM 0 HA LEU A 696 8.978 -0.077 -1.266 1.00 0.00 H new ATOM 0 HB2 LEU A 696 7.096 1.194 -1.982 1.00 0.00 H new ATOM 0 HB3 LEU A 696 6.510 -0.096 -3.014 1.00 0.00 H new ATOM 0 HG LEU A 696 6.021 -1.447 -0.956 1.00 0.00 H new ATOM 0 HD11 LEU A 696 5.907 -0.259 1.199 1.00 0.00 H new ATOM 0 HD12 LEU A 696 7.573 -0.343 0.579 1.00 0.00 H new ATOM 0 HD13 LEU A 696 6.648 1.172 0.444 1.00 0.00 H new ATOM 0 HD21 LEU A 696 3.997 -0.175 -0.361 1.00 0.00 H new ATOM 0 HD22 LEU A 696 4.664 1.259 -1.177 1.00 0.00 H new ATOM 0 HD23 LEU A 696 4.269 -0.198 -2.119 1.00 0.00 H new ATOM 370 N ALA A 697 8.010 -2.753 -2.916 1.00 0.00 N ATOM 371 CA ALA A 697 7.893 -4.204 -2.834 1.00 0.00 C ATOM 372 C ALA A 697 9.143 -4.822 -2.218 1.00 0.00 C ATOM 373 O ALA A 697 9.059 -5.775 -1.444 1.00 0.00 O ATOM 374 CB ALA A 697 7.637 -4.791 -4.215 1.00 0.00 C ATOM 0 H ALA A 697 7.863 -2.370 -3.850 1.00 0.00 H new ATOM 0 HA ALA A 697 7.047 -4.440 -2.188 1.00 0.00 H new ATOM 0 HB1 ALA A 697 7.552 -5.875 -4.139 1.00 0.00 H new ATOM 0 HB2 ALA A 697 6.711 -4.381 -4.619 1.00 0.00 H new ATOM 0 HB3 ALA A 697 8.465 -4.537 -4.877 1.00 0.00 H new ATOM 380 N ARG A 698 10.302 -4.273 -2.566 1.00 0.00 N ATOM 381 CA ARG A 698 11.570 -4.772 -2.049 1.00 0.00 C ATOM 382 C ARG A 698 11.754 -4.376 -0.586 1.00 0.00 C ATOM 383 O ARG A 698 12.404 -5.085 0.183 1.00 0.00 O ATOM 384 CB ARG A 698 12.734 -4.234 -2.884 1.00 0.00 C ATOM 385 CG ARG A 698 12.946 -4.986 -4.188 1.00 0.00 C ATOM 386 CD ARG A 698 11.952 -4.547 -5.252 1.00 0.00 C ATOM 387 NE ARG A 698 12.437 -4.825 -6.601 1.00 0.00 N ATOM 388 CZ ARG A 698 12.430 -6.034 -7.150 1.00 0.00 C ATOM 389 NH1 ARG A 698 11.966 -7.073 -6.468 1.00 0.00 N ATOM 390 NH2 ARG A 698 12.888 -6.207 -8.383 1.00 0.00 N ATOM 0 H ARG A 698 10.389 -3.482 -3.204 1.00 0.00 H new ATOM 0 HA ARG A 698 11.557 -5.860 -2.115 1.00 0.00 H new ATOM 0 HB2 ARG A 698 12.555 -3.182 -3.106 1.00 0.00 H new ATOM 0 HB3 ARG A 698 13.648 -4.284 -2.293 1.00 0.00 H new ATOM 0 HG2 ARG A 698 13.962 -4.817 -4.546 1.00 0.00 H new ATOM 0 HG3 ARG A 698 12.844 -6.057 -4.013 1.00 0.00 H new ATOM 0 HD2 ARG A 698 11.003 -5.060 -5.095 1.00 0.00 H new ATOM 0 HD3 ARG A 698 11.759 -3.479 -5.149 1.00 0.00 H new ATOM 0 HE ARG A 698 12.801 -4.048 -7.152 1.00 0.00 H new ATOM 0 HH11 ARG A 698 11.613 -6.944 -5.520 1.00 0.00 H new ATOM 0 HH12 ARG A 698 11.962 -8.001 -6.892 1.00 0.00 H new ATOM 0 HH21 ARG A 698 13.246 -5.411 -8.910 1.00 0.00 H new ATOM 0 HH22 ARG A 698 12.882 -7.136 -8.804 1.00 0.00 H new ATOM 404 N HIS A 699 11.178 -3.239 -0.210 1.00 0.00 N ATOM 405 CA HIS A 699 11.278 -2.748 1.160 1.00 0.00 C ATOM 406 C HIS A 699 10.508 -3.652 2.119 1.00 0.00 C ATOM 407 O HIS A 699 10.875 -3.790 3.285 1.00 0.00 O ATOM 408 CB HIS A 699 10.746 -1.318 1.252 1.00 0.00 C ATOM 409 CG HIS A 699 10.647 -0.804 2.656 1.00 0.00 C ATOM 410 ND1 HIS A 699 11.727 -0.304 3.352 1.00 0.00 N ATOM 411 CD2 HIS A 699 9.587 -0.715 3.493 1.00 0.00 C ATOM 412 CE1 HIS A 699 11.336 0.070 4.557 1.00 0.00 C ATOM 413 NE2 HIS A 699 10.042 -0.168 4.668 1.00 0.00 N ATOM 0 H HIS A 699 10.637 -2.640 -0.834 1.00 0.00 H new ATOM 0 HA HIS A 699 12.330 -2.756 1.446 1.00 0.00 H new ATOM 0 HB2 HIS A 699 11.398 -0.659 0.678 1.00 0.00 H new ATOM 0 HB3 HIS A 699 9.761 -1.275 0.788 1.00 0.00 H new ATOM 0 HD2 HIS A 699 8.573 -1.018 3.277 1.00 0.00 H new ATOM 0 HE1 HIS A 699 11.967 0.498 5.322 1.00 0.00 H new ATOM 0 HE2 HIS A 699 9.473 0.023 5.492 1.00 0.00 H new ATOM 421 N GLN A 700 9.440 -4.264 1.618 1.00 0.00 N ATOM 422 CA GLN A 700 8.619 -5.153 2.431 1.00 0.00 C ATOM 423 C GLN A 700 9.450 -6.305 2.987 1.00 0.00 C ATOM 424 O GLN A 700 9.085 -6.918 3.990 1.00 0.00 O ATOM 425 CB GLN A 700 7.453 -5.702 1.605 1.00 0.00 C ATOM 426 CG GLN A 700 6.561 -4.620 1.020 1.00 0.00 C ATOM 427 CD GLN A 700 5.149 -5.107 0.757 1.00 0.00 C ATOM 428 OE1 GLN A 700 4.732 -6.144 1.273 1.00 0.00 O ATOM 429 NE2 GLN A 700 4.405 -4.360 -0.050 1.00 0.00 N ATOM 0 H GLN A 700 9.123 -4.161 0.654 1.00 0.00 H new ATOM 0 HA GLN A 700 8.224 -4.577 3.268 1.00 0.00 H new ATOM 0 HB2 GLN A 700 7.849 -6.313 0.794 1.00 0.00 H new ATOM 0 HB3 GLN A 700 6.850 -6.358 2.233 1.00 0.00 H new ATOM 0 HG2 GLN A 700 6.527 -3.773 1.705 1.00 0.00 H new ATOM 0 HG3 GLN A 700 6.997 -4.260 0.088 1.00 0.00 H new ATOM 0 HE21 GLN A 700 4.791 -3.508 -0.456 1.00 0.00 H new ATOM 0 HE22 GLN A 700 3.447 -4.638 -0.264 1.00 0.00 H new ATOM 438 N ARG A 701 10.568 -6.593 2.329 1.00 0.00 N ATOM 439 CA ARG A 701 11.449 -7.673 2.757 1.00 0.00 C ATOM 440 C ARG A 701 11.802 -7.532 4.235 1.00 0.00 C ATOM 441 O ARG A 701 11.725 -8.497 4.997 1.00 0.00 O ATOM 442 CB ARG A 701 12.727 -7.681 1.916 1.00 0.00 C ATOM 443 CG ARG A 701 12.517 -8.180 0.496 1.00 0.00 C ATOM 444 CD ARG A 701 12.700 -9.687 0.402 1.00 0.00 C ATOM 445 NE ARG A 701 14.086 -10.055 0.130 1.00 0.00 N ATOM 446 CZ ARG A 701 14.673 -9.888 -1.050 1.00 0.00 C ATOM 447 NH1 ARG A 701 13.996 -9.361 -2.062 1.00 0.00 N ATOM 448 NH2 ARG A 701 15.939 -10.247 -1.220 1.00 0.00 N ATOM 0 H ARG A 701 10.885 -6.094 1.498 1.00 0.00 H new ATOM 0 HA ARG A 701 10.922 -8.616 2.614 1.00 0.00 H new ATOM 0 HB2 ARG A 701 13.135 -6.671 1.881 1.00 0.00 H new ATOM 0 HB3 ARG A 701 13.471 -8.309 2.407 1.00 0.00 H new ATOM 0 HG2 ARG A 701 11.515 -7.912 0.160 1.00 0.00 H new ATOM 0 HG3 ARG A 701 13.221 -7.685 -0.173 1.00 0.00 H new ATOM 0 HD2 ARG A 701 12.379 -10.150 1.335 1.00 0.00 H new ATOM 0 HD3 ARG A 701 12.059 -10.081 -0.387 1.00 0.00 H new ATOM 0 HE ARG A 701 14.634 -10.463 0.888 1.00 0.00 H new ATOM 0 HH11 ARG A 701 13.023 -9.083 -1.935 1.00 0.00 H new ATOM 0 HH12 ARG A 701 14.449 -9.234 -2.967 1.00 0.00 H new ATOM 0 HH21 ARG A 701 16.463 -10.652 -0.444 1.00 0.00 H new ATOM 0 HH22 ARG A 701 16.388 -10.118 -2.127 1.00 0.00 H new ATOM 462 N VAL A 702 12.190 -6.325 4.634 1.00 0.00 N ATOM 463 CA VAL A 702 12.554 -6.058 6.020 1.00 0.00 C ATOM 464 C VAL A 702 11.461 -6.525 6.975 1.00 0.00 C ATOM 465 O VAL A 702 11.736 -6.898 8.116 1.00 0.00 O ATOM 466 CB VAL A 702 12.817 -4.558 6.253 1.00 0.00 C ATOM 467 CG1 VAL A 702 13.879 -4.047 5.291 1.00 0.00 C ATOM 468 CG2 VAL A 702 11.529 -3.763 6.108 1.00 0.00 C ATOM 0 H VAL A 702 12.260 -5.516 4.016 1.00 0.00 H new ATOM 0 HA VAL A 702 13.470 -6.615 6.219 1.00 0.00 H new ATOM 0 HB VAL A 702 13.187 -4.425 7.270 1.00 0.00 H new ATOM 0 HG11 VAL A 702 14.052 -2.986 5.470 1.00 0.00 H new ATOM 0 HG12 VAL A 702 14.807 -4.597 5.448 1.00 0.00 H new ATOM 0 HG13 VAL A 702 13.540 -4.191 4.265 1.00 0.00 H new ATOM 0 HG21 VAL A 702 11.733 -2.706 6.276 1.00 0.00 H new ATOM 0 HG22 VAL A 702 11.128 -3.900 5.104 1.00 0.00 H new ATOM 0 HG23 VAL A 702 10.801 -4.113 6.840 1.00 0.00 H new ATOM 478 N HIS A 703 10.219 -6.502 6.501 1.00 0.00 N ATOM 479 CA HIS A 703 9.084 -6.925 7.313 1.00 0.00 C ATOM 480 C HIS A 703 8.615 -8.319 6.907 1.00 0.00 C ATOM 481 O HIS A 703 7.452 -8.516 6.552 1.00 0.00 O ATOM 482 CB HIS A 703 7.933 -5.927 7.176 1.00 0.00 C ATOM 483 CG HIS A 703 8.345 -4.504 7.392 1.00 0.00 C ATOM 484 ND1 HIS A 703 8.798 -4.027 8.605 1.00 0.00 N ATOM 485 CD2 HIS A 703 8.374 -3.451 6.542 1.00 0.00 C ATOM 486 CE1 HIS A 703 9.085 -2.743 8.491 1.00 0.00 C ATOM 487 NE2 HIS A 703 8.837 -2.368 7.249 1.00 0.00 N ATOM 0 H HIS A 703 9.974 -6.195 5.560 1.00 0.00 H new ATOM 0 HA HIS A 703 9.405 -6.958 8.354 1.00 0.00 H new ATOM 0 HB2 HIS A 703 7.496 -6.023 6.182 1.00 0.00 H new ATOM 0 HB3 HIS A 703 7.153 -6.184 7.893 1.00 0.00 H new ATOM 0 HD1 HIS A 703 8.896 -4.580 9.457 1.00 0.00 H new ATOM 0 HD2 HIS A 703 8.086 -3.460 5.501 1.00 0.00 H new ATOM 0 HE1 HIS A 703 9.459 -2.107 9.280 1.00 0.00 H new