USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 305 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 61 CYS SG : rot 137:sc= 0.444 USER MOD Set 1.2: A 66 CYS SG : rot -129:sc= 0.317 USER MOD Set 1.3: A 71 ASN : amide:sc= 1.44 K(o=0.21,f=-4.6) USER MOD Set 1.4: A 74 CYS SG : rot 58:sc= -0.0508 USER MOD Set 1.5: A 85 CYS SG : rot -172:sc= 0.575 USER MOD Set 1.6: A 86 ASN : amide:sc= -0.148 K(o=0.21,f=-4.8!) USER MOD Set 1.7: A 88 CYS SG : rot -137:sc= -2 USER MOD Set 1.8: A 92 ASN : amide:sc= -0.372 X(o=0.21,f=0.3) USER MOD Single : A 62 SER OG : rot 180:sc= 0 USER MOD Single : A 64 THR OG1 : rot 180:sc= 0 USER MOD Single : A 65 THR OG1 : rot 180:sc= -0.783 USER MOD Single : A 75 GLN : amide:sc= -0.0339 K(o=-0.034,f=-1.7!) USER MOD Single : A 78 TYR OH : rot 180:sc= 0 USER MOD Single : A 81 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 89 TYR OH : rot 180:sc= 0 USER MOD Single : A 90 GLN : amide:sc= -0.707 K(o=-0.71,f=-2.5!) USER MOD Single : A 93 GLN : amide:sc= -1.42 K(o=-1.4,f=-2.4) USER MOD Single : A 97 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 95 N VAL A 59 2.074 -4.933 -3.218 1.00 0.00 N ATOM 96 CA VAL A 59 1.296 -4.420 -2.097 1.00 0.00 C ATOM 97 C VAL A 59 -0.199 -4.570 -2.351 1.00 0.00 C ATOM 98 O VAL A 59 -0.840 -3.674 -2.902 1.00 0.00 O ATOM 99 CB VAL A 59 1.613 -2.938 -1.825 1.00 0.00 C ATOM 100 CG1 VAL A 59 0.744 -2.404 -0.696 1.00 0.00 C ATOM 101 CG2 VAL A 59 3.089 -2.760 -1.502 1.00 0.00 C ATOM 0 HA VAL A 59 1.574 -5.010 -1.223 1.00 0.00 H new ATOM 0 HB VAL A 59 1.389 -2.366 -2.725 1.00 0.00 H new ATOM 0 HG11 VAL A 59 0.982 -1.355 -0.518 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -0.307 -2.496 -0.971 1.00 0.00 H new ATOM 0 HG13 VAL A 59 0.933 -2.978 0.211 1.00 0.00 H new ATOM 0 HG21 VAL A 59 3.296 -1.707 -1.312 1.00 0.00 H new ATOM 0 HG22 VAL A 59 3.341 -3.344 -0.617 1.00 0.00 H new ATOM 0 HG23 VAL A 59 3.690 -3.102 -2.345 1.00 0.00 H new ATOM 111 N LEU A 60 -0.751 -5.709 -1.947 1.00 0.00 N ATOM 112 CA LEU A 60 -2.173 -5.978 -2.131 1.00 0.00 C ATOM 113 C LEU A 60 -2.974 -5.529 -0.913 1.00 0.00 C ATOM 114 O LEU A 60 -2.448 -5.460 0.198 1.00 0.00 O ATOM 115 CB LEU A 60 -2.402 -7.469 -2.385 1.00 0.00 C ATOM 116 CG LEU A 60 -1.556 -8.098 -3.493 1.00 0.00 C ATOM 117 CD1 LEU A 60 -1.684 -9.614 -3.465 1.00 0.00 C ATOM 118 CD2 LEU A 60 -1.965 -7.551 -4.853 1.00 0.00 C ATOM 0 H LEU A 60 -0.235 -6.461 -1.490 1.00 0.00 H new ATOM 0 HA LEU A 60 -2.515 -5.412 -2.997 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -2.210 -8.009 -1.458 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -3.454 -7.618 -2.629 1.00 0.00 H new ATOM 0 HG LEU A 60 -0.512 -7.838 -3.319 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -1.076 -10.045 -4.260 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -1.341 -9.990 -2.501 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -2.727 -9.894 -3.614 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -1.352 -8.010 -5.629 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -3.015 -7.780 -5.037 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -1.821 -6.471 -4.869 1.00 0.00 H new ATOM 130 N CYS A 61 -4.250 -5.228 -1.128 1.00 0.00 N ATOM 131 CA CYS A 61 -5.125 -4.788 -0.048 1.00 0.00 C ATOM 132 C CYS A 61 -5.275 -5.878 1.009 1.00 0.00 C ATOM 133 O CYS A 61 -5.181 -7.068 0.707 1.00 0.00 O ATOM 134 CB CYS A 61 -6.500 -4.406 -0.601 1.00 0.00 C ATOM 135 SG CYS A 61 -7.379 -3.157 0.391 1.00 0.00 S ATOM 0 H CYS A 61 -4.701 -5.281 -2.041 1.00 0.00 H new ATOM 0 HA CYS A 61 -4.672 -3.913 0.419 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -6.379 -4.029 -1.617 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -7.116 -5.303 -0.665 1.00 0.00 H new ATOM 0 HG CYS A 61 -7.920 -2.278 -0.399 1.00 0.00 H new ATOM 140 N SER A 62 -5.508 -5.463 2.250 1.00 0.00 N ATOM 141 CA SER A 62 -5.667 -6.403 3.354 1.00 0.00 C ATOM 142 C SER A 62 -6.930 -7.241 3.176 1.00 0.00 C ATOM 143 O SER A 62 -6.875 -8.471 3.168 1.00 0.00 O ATOM 144 CB SER A 62 -5.723 -5.653 4.686 1.00 0.00 C ATOM 145 OG SER A 62 -5.337 -6.493 5.760 1.00 0.00 O ATOM 0 H SER A 62 -5.591 -4.482 2.516 1.00 0.00 H new ATOM 0 HA SER A 62 -4.806 -7.071 3.357 1.00 0.00 H new ATOM 0 HB2 SER A 62 -5.066 -4.784 4.646 1.00 0.00 H new ATOM 0 HB3 SER A 62 -6.734 -5.281 4.856 1.00 0.00 H new ATOM 0 HG SER A 62 -5.379 -5.990 6.600 1.00 0.00 H new ATOM 151 N ARG A 63 -8.065 -6.566 3.033 1.00 0.00 N ATOM 152 CA ARG A 63 -9.342 -7.247 2.856 1.00 0.00 C ATOM 153 C ARG A 63 -9.199 -8.431 1.904 1.00 0.00 C ATOM 154 O ARG A 63 -8.812 -8.268 0.746 1.00 0.00 O ATOM 155 CB ARG A 63 -10.394 -6.273 2.322 1.00 0.00 C ATOM 156 CG ARG A 63 -11.811 -6.606 2.761 1.00 0.00 C ATOM 157 CD ARG A 63 -12.776 -5.479 2.428 1.00 0.00 C ATOM 158 NE ARG A 63 -12.813 -4.462 3.475 1.00 0.00 N ATOM 159 CZ ARG A 63 -13.559 -4.561 4.570 1.00 0.00 C ATOM 160 NH1 ARG A 63 -14.325 -5.626 4.760 1.00 0.00 N ATOM 161 NH2 ARG A 63 -13.539 -3.593 5.477 1.00 0.00 N ATOM 0 H ARG A 63 -8.127 -5.548 3.036 1.00 0.00 H new ATOM 0 HA ARG A 63 -9.664 -7.621 3.828 1.00 0.00 H new ATOM 0 HB2 ARG A 63 -10.147 -5.265 2.656 1.00 0.00 H new ATOM 0 HB3 ARG A 63 -10.352 -6.267 1.233 1.00 0.00 H new ATOM 0 HG2 ARG A 63 -12.139 -7.523 2.272 1.00 0.00 H new ATOM 0 HG3 ARG A 63 -11.826 -6.794 3.835 1.00 0.00 H new ATOM 0 HD2 ARG A 63 -12.483 -5.018 1.485 1.00 0.00 H new ATOM 0 HD3 ARG A 63 -13.776 -5.889 2.285 1.00 0.00 H new ATOM 0 HE ARG A 63 -12.234 -3.630 3.359 1.00 0.00 H new ATOM 0 HH11 ARG A 63 -14.343 -6.372 4.065 1.00 0.00 H new ATOM 0 HH12 ARG A 63 -14.897 -5.699 5.602 1.00 0.00 H new ATOM 0 HH21 ARG A 63 -12.951 -2.772 5.334 1.00 0.00 H new ATOM 0 HH22 ARG A 63 -14.112 -3.670 6.317 1.00 0.00 H new ATOM 175 N THR A 64 -9.514 -9.624 2.399 1.00 0.00 N ATOM 176 CA THR A 64 -9.420 -10.835 1.594 1.00 0.00 C ATOM 177 C THR A 64 -10.303 -10.742 0.355 1.00 0.00 C ATOM 178 O THR A 64 -9.932 -11.210 -0.722 1.00 0.00 O ATOM 179 CB THR A 64 -9.822 -12.081 2.405 1.00 0.00 C ATOM 180 OG1 THR A 64 -11.171 -11.951 2.867 1.00 0.00 O ATOM 181 CG2 THR A 64 -8.892 -12.278 3.593 1.00 0.00 C ATOM 0 H THR A 64 -9.837 -9.777 3.354 1.00 0.00 H new ATOM 0 HA THR A 64 -8.378 -10.931 1.288 1.00 0.00 H new ATOM 0 HB THR A 64 -9.743 -12.951 1.753 1.00 0.00 H new ATOM 0 HG1 THR A 64 -11.419 -12.748 3.380 1.00 0.00 H new ATOM 0 HG21 THR A 64 -9.196 -13.164 4.150 1.00 0.00 H new ATOM 0 HG22 THR A 64 -7.870 -12.406 3.237 1.00 0.00 H new ATOM 0 HG23 THR A 64 -8.943 -11.405 4.244 1.00 0.00 H new ATOM 189 N THR A 65 -11.475 -10.134 0.514 1.00 0.00 N ATOM 190 CA THR A 65 -12.412 -9.980 -0.592 1.00 0.00 C ATOM 191 C THR A 65 -11.900 -8.966 -1.609 1.00 0.00 C ATOM 192 O THR A 65 -12.112 -9.117 -2.813 1.00 0.00 O ATOM 193 CB THR A 65 -13.800 -9.535 -0.095 1.00 0.00 C ATOM 194 OG1 THR A 65 -13.658 -8.576 0.960 1.00 0.00 O ATOM 195 CG2 THR A 65 -14.604 -10.727 0.402 1.00 0.00 C ATOM 0 H THR A 65 -11.798 -9.740 1.398 1.00 0.00 H new ATOM 0 HA THR A 65 -12.501 -10.956 -1.069 1.00 0.00 H new ATOM 0 HB THR A 65 -14.332 -9.080 -0.930 1.00 0.00 H new ATOM 0 HG1 THR A 65 -14.545 -8.297 1.270 1.00 0.00 H new ATOM 0 HG21 THR A 65 -15.581 -10.388 0.748 1.00 0.00 H new ATOM 0 HG22 THR A 65 -14.735 -11.442 -0.410 1.00 0.00 H new ATOM 0 HG23 THR A 65 -14.074 -11.206 1.225 1.00 0.00 H new ATOM 203 N CYS A 66 -11.224 -7.933 -1.119 1.00 0.00 N ATOM 204 CA CYS A 66 -10.681 -6.894 -1.984 1.00 0.00 C ATOM 205 C CYS A 66 -9.417 -7.378 -2.689 1.00 0.00 C ATOM 206 O CYS A 66 -9.406 -7.568 -3.906 1.00 0.00 O ATOM 207 CB CYS A 66 -10.374 -5.633 -1.173 1.00 0.00 C ATOM 208 SG CYS A 66 -10.032 -4.160 -2.188 1.00 0.00 S ATOM 0 H CYS A 66 -11.039 -7.793 -0.126 1.00 0.00 H new ATOM 0 HA CYS A 66 -11.430 -6.658 -2.740 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -11.219 -5.421 -0.518 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -9.514 -5.827 -0.532 1.00 0.00 H new ATOM 0 HG CYS A 66 -8.920 -3.612 -1.796 1.00 0.00 H new ATOM 213 N ARG A 67 -8.354 -7.576 -1.917 1.00 0.00 N ATOM 214 CA ARG A 67 -7.085 -8.037 -2.467 1.00 0.00 C ATOM 215 C ARG A 67 -6.818 -7.399 -3.827 1.00 0.00 C ATOM 216 O ARG A 67 -6.358 -8.063 -4.755 1.00 0.00 O ATOM 217 CB ARG A 67 -7.086 -9.561 -2.598 1.00 0.00 C ATOM 218 CG ARG A 67 -7.130 -10.287 -1.263 1.00 0.00 C ATOM 219 CD ARG A 67 -5.789 -10.225 -0.550 1.00 0.00 C ATOM 220 NE ARG A 67 -4.880 -11.277 -0.998 1.00 0.00 N ATOM 221 CZ ARG A 67 -3.874 -11.740 -0.266 1.00 0.00 C ATOM 222 NH1 ARG A 67 -3.649 -11.248 0.945 1.00 0.00 N ATOM 223 NH2 ARG A 67 -3.091 -12.699 -0.743 1.00 0.00 N ATOM 0 H ARG A 67 -8.346 -7.424 -0.908 1.00 0.00 H new ATOM 0 HA ARG A 67 -6.291 -7.738 -1.783 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -7.945 -9.865 -3.196 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -6.193 -9.871 -3.141 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -7.900 -9.843 -0.632 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -7.410 -11.328 -1.423 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -5.331 -9.252 -0.725 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -5.946 -10.315 0.525 1.00 0.00 H new ATOM 0 HE ARG A 67 -5.026 -11.678 -1.924 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -4.250 -10.512 1.316 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -2.875 -11.606 1.505 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -3.262 -13.081 -1.673 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -2.318 -13.054 -0.180 1.00 0.00 H new ATOM 237 N ALA A 68 -7.110 -6.107 -3.936 1.00 0.00 N ATOM 238 CA ALA A 68 -6.900 -5.379 -5.181 1.00 0.00 C ATOM 239 C ALA A 68 -5.498 -4.783 -5.239 1.00 0.00 C ATOM 240 O ALA A 68 -5.064 -4.102 -4.309 1.00 0.00 O ATOM 241 CB ALA A 68 -7.947 -4.287 -5.337 1.00 0.00 C ATOM 0 H ALA A 68 -7.493 -5.543 -3.177 1.00 0.00 H new ATOM 0 HA ALA A 68 -7.001 -6.084 -6.006 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -7.778 -3.752 -6.271 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -8.941 -4.735 -5.350 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -7.874 -3.591 -4.501 1.00 0.00 H new ATOM 247 N ALA A 69 -4.793 -5.043 -6.335 1.00 0.00 N ATOM 248 CA ALA A 69 -3.440 -4.530 -6.514 1.00 0.00 C ATOM 249 C ALA A 69 -3.381 -3.030 -6.242 1.00 0.00 C ATOM 250 O ALA A 69 -4.371 -2.318 -6.419 1.00 0.00 O ATOM 251 CB ALA A 69 -2.942 -4.834 -7.918 1.00 0.00 C ATOM 0 H ALA A 69 -5.137 -5.606 -7.113 1.00 0.00 H new ATOM 0 HA ALA A 69 -2.791 -5.029 -5.795 1.00 0.00 H new ATOM 0 HB1 ALA A 69 -1.931 -4.445 -8.037 1.00 0.00 H new ATOM 0 HB2 ALA A 69 -2.937 -5.912 -8.077 1.00 0.00 H new ATOM 0 HB3 ALA A 69 -3.600 -4.363 -8.648 1.00 0.00 H new ATOM 257 N LEU A 70 -2.217 -2.557 -5.812 1.00 0.00 N ATOM 258 CA LEU A 70 -2.029 -1.141 -5.516 1.00 0.00 C ATOM 259 C LEU A 70 -2.240 -0.291 -6.765 1.00 0.00 C ATOM 260 O LEU A 70 -1.424 -0.310 -7.685 1.00 0.00 O ATOM 261 CB LEU A 70 -0.629 -0.900 -4.951 1.00 0.00 C ATOM 262 CG LEU A 70 -0.321 0.532 -4.509 1.00 0.00 C ATOM 263 CD1 LEU A 70 -1.117 0.889 -3.264 1.00 0.00 C ATOM 264 CD2 LEU A 70 1.170 0.703 -4.258 1.00 0.00 C ATOM 0 H LEU A 70 -1.389 -3.133 -5.660 1.00 0.00 H new ATOM 0 HA LEU A 70 -2.770 -0.849 -4.771 1.00 0.00 H new ATOM 0 HB2 LEU A 70 -0.485 -1.562 -4.097 1.00 0.00 H new ATOM 0 HB3 LEU A 70 0.101 -1.191 -5.706 1.00 0.00 H new ATOM 0 HG LEU A 70 -0.615 1.210 -5.310 1.00 0.00 H new ATOM 0 HD11 LEU A 70 -0.885 1.911 -2.964 1.00 0.00 H new ATOM 0 HD12 LEU A 70 -2.183 0.807 -3.477 1.00 0.00 H new ATOM 0 HD13 LEU A 70 -0.855 0.206 -2.456 1.00 0.00 H new ATOM 0 HD21 LEU A 70 1.371 1.727 -3.944 1.00 0.00 H new ATOM 0 HD22 LEU A 70 1.488 0.015 -3.475 1.00 0.00 H new ATOM 0 HD23 LEU A 70 1.720 0.490 -5.174 1.00 0.00 H new ATOM 276 N ASN A 71 -3.339 0.456 -6.788 1.00 0.00 N ATOM 277 CA ASN A 71 -3.656 1.315 -7.923 1.00 0.00 C ATOM 278 C ASN A 71 -3.500 2.787 -7.551 1.00 0.00 C ATOM 279 O ASN A 71 -3.563 3.167 -6.382 1.00 0.00 O ATOM 280 CB ASN A 71 -5.082 1.048 -8.409 1.00 0.00 C ATOM 281 CG ASN A 71 -6.053 0.837 -7.264 1.00 0.00 C ATOM 282 OD1 ASN A 71 -6.773 1.754 -6.869 1.00 0.00 O ATOM 283 ND2 ASN A 71 -6.076 -0.376 -6.724 1.00 0.00 N ATOM 0 H ASN A 71 -4.025 0.484 -6.034 1.00 0.00 H new ATOM 0 HA ASN A 71 -2.957 1.086 -8.727 1.00 0.00 H new ATOM 0 HB2 ASN A 71 -5.419 1.887 -9.017 1.00 0.00 H new ATOM 0 HB3 ASN A 71 -5.085 0.167 -9.051 1.00 0.00 H new ATOM 0 HD21 ASN A 71 -6.708 -0.578 -5.950 1.00 0.00 H new ATOM 0 HD22 ASN A 71 -5.461 -1.106 -7.084 1.00 0.00 H new ATOM 290 N PRO A 72 -3.294 3.635 -8.569 1.00 0.00 N ATOM 291 CA PRO A 72 -3.127 5.079 -8.375 1.00 0.00 C ATOM 292 C PRO A 72 -4.421 5.759 -7.942 1.00 0.00 C ATOM 293 O PRO A 72 -4.404 6.698 -7.145 1.00 0.00 O ATOM 294 CB PRO A 72 -2.698 5.575 -9.758 1.00 0.00 C ATOM 295 CG PRO A 72 -3.250 4.570 -10.709 1.00 0.00 C ATOM 296 CD PRO A 72 -3.208 3.251 -9.988 1.00 0.00 C ATOM 0 HA PRO A 72 -2.410 5.304 -7.585 1.00 0.00 H new ATOM 0 HB2 PRO A 72 -3.092 6.571 -9.961 1.00 0.00 H new ATOM 0 HB3 PRO A 72 -1.613 5.640 -9.836 1.00 0.00 H new ATOM 0 HG2 PRO A 72 -4.270 4.825 -10.998 1.00 0.00 H new ATOM 0 HG3 PRO A 72 -2.659 4.533 -11.624 1.00 0.00 H new ATOM 0 HD2 PRO A 72 -4.037 2.606 -10.281 1.00 0.00 H new ATOM 0 HD3 PRO A 72 -2.289 2.705 -10.202 1.00 0.00 H new ATOM 304 N LEU A 73 -5.541 5.281 -8.472 1.00 0.00 N ATOM 305 CA LEU A 73 -6.845 5.843 -8.139 1.00 0.00 C ATOM 306 C LEU A 73 -7.010 5.981 -6.629 1.00 0.00 C ATOM 307 O LEU A 73 -7.535 6.983 -6.141 1.00 0.00 O ATOM 308 CB LEU A 73 -7.961 4.963 -8.706 1.00 0.00 C ATOM 309 CG LEU A 73 -8.248 5.123 -10.200 1.00 0.00 C ATOM 310 CD1 LEU A 73 -8.702 6.541 -10.508 1.00 0.00 C ATOM 311 CD2 LEU A 73 -7.017 4.765 -11.020 1.00 0.00 C ATOM 0 H LEU A 73 -5.573 4.506 -9.134 1.00 0.00 H new ATOM 0 HA LEU A 73 -6.910 6.835 -8.585 1.00 0.00 H new ATOM 0 HB2 LEU A 73 -7.707 3.920 -8.515 1.00 0.00 H new ATOM 0 HB3 LEU A 73 -8.878 5.174 -8.156 1.00 0.00 H new ATOM 0 HG LEU A 73 -9.053 4.440 -10.471 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -8.901 6.635 -11.575 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -9.611 6.762 -9.948 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -7.920 7.244 -10.221 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -7.239 4.884 -12.080 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -6.193 5.423 -10.745 1.00 0.00 H new ATOM 0 HD23 LEU A 73 -6.736 3.730 -10.822 1.00 0.00 H new ATOM 323 N CYS A 74 -6.555 4.972 -5.895 1.00 0.00 N ATOM 324 CA CYS A 74 -6.651 4.982 -4.439 1.00 0.00 C ATOM 325 C CYS A 74 -6.153 6.307 -3.871 1.00 0.00 C ATOM 326 O CYS A 74 -5.505 7.087 -4.568 1.00 0.00 O ATOM 327 CB CYS A 74 -5.845 3.824 -3.847 1.00 0.00 C ATOM 328 SG CYS A 74 -6.671 2.219 -3.954 1.00 0.00 S ATOM 0 H CYS A 74 -6.116 4.137 -6.283 1.00 0.00 H new ATOM 0 HA CYS A 74 -7.700 4.862 -4.167 1.00 0.00 H new ATOM 0 HB2 CYS A 74 -4.886 3.762 -4.362 1.00 0.00 H new ATOM 0 HB3 CYS A 74 -5.631 4.042 -2.801 1.00 0.00 H new ATOM 0 HG CYS A 74 -6.944 1.953 -5.197 1.00 0.00 H new ATOM 334 N GLN A 75 -6.462 6.553 -2.602 1.00 0.00 N ATOM 335 CA GLN A 75 -6.048 7.785 -1.941 1.00 0.00 C ATOM 336 C GLN A 75 -4.869 7.533 -1.007 1.00 0.00 C ATOM 337 O GLN A 75 -5.051 7.176 0.157 1.00 0.00 O ATOM 338 CB GLN A 75 -7.216 8.385 -1.156 1.00 0.00 C ATOM 339 CG GLN A 75 -8.395 8.782 -2.029 1.00 0.00 C ATOM 340 CD GLN A 75 -9.372 9.693 -1.311 1.00 0.00 C ATOM 341 OE1 GLN A 75 -9.056 10.259 -0.264 1.00 0.00 O ATOM 342 NE2 GLN A 75 -10.567 9.839 -1.871 1.00 0.00 N ATOM 0 H GLN A 75 -6.997 5.916 -2.012 1.00 0.00 H new ATOM 0 HA GLN A 75 -5.734 8.491 -2.710 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -7.552 7.663 -0.412 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -6.865 9.262 -0.613 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -8.027 9.284 -2.924 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -8.917 7.884 -2.359 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -10.786 9.351 -2.739 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -11.266 10.439 -1.433 1.00 0.00 H new ATOM 351 N VAL A 76 -3.659 7.719 -1.526 1.00 0.00 N ATOM 352 CA VAL A 76 -2.450 7.512 -0.739 1.00 0.00 C ATOM 353 C VAL A 76 -2.129 8.739 0.108 1.00 0.00 C ATOM 354 O VAL A 76 -2.144 9.867 -0.384 1.00 0.00 O ATOM 355 CB VAL A 76 -1.241 7.194 -1.639 1.00 0.00 C ATOM 356 CG1 VAL A 76 0.017 7.018 -0.803 1.00 0.00 C ATOM 357 CG2 VAL A 76 -1.513 5.952 -2.475 1.00 0.00 C ATOM 0 H VAL A 76 -3.491 8.013 -2.488 1.00 0.00 H new ATOM 0 HA VAL A 76 -2.641 6.661 -0.085 1.00 0.00 H new ATOM 0 HB VAL A 76 -1.083 8.034 -2.316 1.00 0.00 H new ATOM 0 HG11 VAL A 76 0.860 6.794 -1.457 1.00 0.00 H new ATOM 0 HG12 VAL A 76 0.219 7.937 -0.252 1.00 0.00 H new ATOM 0 HG13 VAL A 76 -0.125 6.197 -0.100 1.00 0.00 H new ATOM 0 HG21 VAL A 76 -0.649 5.741 -3.105 1.00 0.00 H new ATOM 0 HG22 VAL A 76 -1.697 5.103 -1.816 1.00 0.00 H new ATOM 0 HG23 VAL A 76 -2.388 6.121 -3.103 1.00 0.00 H new ATOM 367 N ASP A 77 -1.838 8.510 1.384 1.00 0.00 N ATOM 368 CA ASP A 77 -1.511 9.596 2.301 1.00 0.00 C ATOM 369 C ASP A 77 -0.087 9.453 2.827 1.00 0.00 C ATOM 370 O ASP A 77 0.125 9.139 3.999 1.00 0.00 O ATOM 371 CB ASP A 77 -2.499 9.621 3.468 1.00 0.00 C ATOM 372 CG ASP A 77 -2.705 11.017 4.022 1.00 0.00 C ATOM 373 OD1 ASP A 77 -1.902 11.438 4.881 1.00 0.00 O ATOM 374 OD2 ASP A 77 -3.669 11.689 3.598 1.00 0.00 O ATOM 0 H ASP A 77 -1.822 7.582 1.807 1.00 0.00 H new ATOM 0 HA ASP A 77 -1.584 10.536 1.753 1.00 0.00 H new ATOM 0 HB2 ASP A 77 -3.457 9.219 3.138 1.00 0.00 H new ATOM 0 HB3 ASP A 77 -2.136 8.968 4.262 1.00 0.00 H new ATOM 379 N TYR A 78 0.887 9.684 1.953 1.00 0.00 N ATOM 380 CA TYR A 78 2.292 9.577 2.329 1.00 0.00 C ATOM 381 C TYR A 78 2.559 10.295 3.649 1.00 0.00 C ATOM 382 O TYR A 78 3.428 9.892 4.422 1.00 0.00 O ATOM 383 CB TYR A 78 3.181 10.160 1.229 1.00 0.00 C ATOM 384 CG TYR A 78 3.261 9.294 -0.007 1.00 0.00 C ATOM 385 CD1 TYR A 78 3.625 7.956 0.080 1.00 0.00 C ATOM 386 CD2 TYR A 78 2.973 9.814 -1.263 1.00 0.00 C ATOM 387 CE1 TYR A 78 3.700 7.161 -1.048 1.00 0.00 C ATOM 388 CE2 TYR A 78 3.044 9.026 -2.396 1.00 0.00 C ATOM 389 CZ TYR A 78 3.409 7.701 -2.283 1.00 0.00 C ATOM 390 OH TYR A 78 3.481 6.912 -3.408 1.00 0.00 O ATOM 0 H TYR A 78 0.729 9.946 0.980 1.00 0.00 H new ATOM 0 HA TYR A 78 2.529 8.521 2.457 1.00 0.00 H new ATOM 0 HB2 TYR A 78 2.802 11.143 0.950 1.00 0.00 H new ATOM 0 HB3 TYR A 78 4.186 10.307 1.625 1.00 0.00 H new ATOM 0 HD1 TYR A 78 3.853 7.530 1.046 1.00 0.00 H new ATOM 0 HD2 TYR A 78 2.689 10.852 -1.355 1.00 0.00 H new ATOM 0 HE1 TYR A 78 3.985 6.123 -0.963 1.00 0.00 H new ATOM 0 HE2 TYR A 78 2.815 9.445 -3.364 1.00 0.00 H new ATOM 0 HH TYR A 78 3.245 7.444 -4.196 1.00 0.00 H new ATOM 400 N ARG A 79 1.805 11.360 3.898 1.00 0.00 N ATOM 401 CA ARG A 79 1.959 12.135 5.123 1.00 0.00 C ATOM 402 C ARG A 79 1.646 11.282 6.350 1.00 0.00 C ATOM 403 O ARG A 79 2.365 11.326 7.348 1.00 0.00 O ATOM 404 CB ARG A 79 1.045 13.361 5.095 1.00 0.00 C ATOM 405 CG ARG A 79 0.656 13.863 6.476 1.00 0.00 C ATOM 406 CD ARG A 79 0.405 15.363 6.474 1.00 0.00 C ATOM 407 NE ARG A 79 0.520 15.939 7.811 1.00 0.00 N ATOM 408 CZ ARG A 79 -0.372 15.741 8.775 1.00 0.00 C ATOM 409 NH1 ARG A 79 -1.438 14.985 8.552 1.00 0.00 N ATOM 410 NH2 ARG A 79 -0.198 16.300 9.966 1.00 0.00 N ATOM 0 H ARG A 79 1.081 11.706 3.268 1.00 0.00 H new ATOM 0 HA ARG A 79 2.996 12.465 5.186 1.00 0.00 H new ATOM 0 HB2 ARG A 79 1.545 14.164 4.553 1.00 0.00 H new ATOM 0 HB3 ARG A 79 0.140 13.116 4.539 1.00 0.00 H new ATOM 0 HG2 ARG A 79 -0.241 13.344 6.814 1.00 0.00 H new ATOM 0 HG3 ARG A 79 1.448 13.627 7.187 1.00 0.00 H new ATOM 0 HD2 ARG A 79 1.118 15.849 5.807 1.00 0.00 H new ATOM 0 HD3 ARG A 79 -0.590 15.563 6.077 1.00 0.00 H new ATOM 0 HE ARG A 79 1.329 16.525 8.016 1.00 0.00 H new ATOM 0 HH11 ARG A 79 -1.575 14.553 7.638 1.00 0.00 H new ATOM 0 HH12 ARG A 79 -2.121 14.835 9.294 1.00 0.00 H new ATOM 0 HH21 ARG A 79 0.621 16.882 10.141 1.00 0.00 H new ATOM 0 HH22 ARG A 79 -0.883 16.148 10.706 1.00 0.00 H new ATOM 424 N ALA A 80 0.569 10.508 6.266 1.00 0.00 N ATOM 425 CA ALA A 80 0.162 9.644 7.368 1.00 0.00 C ATOM 426 C ALA A 80 0.471 8.183 7.062 1.00 0.00 C ATOM 427 O ALA A 80 -0.159 7.277 7.608 1.00 0.00 O ATOM 428 CB ALA A 80 -1.320 9.823 7.658 1.00 0.00 C ATOM 0 H ALA A 80 -0.037 10.461 5.447 1.00 0.00 H new ATOM 0 HA ALA A 80 0.731 9.931 8.252 1.00 0.00 H new ATOM 0 HB1 ALA A 80 -1.611 9.172 8.483 1.00 0.00 H new ATOM 0 HB2 ALA A 80 -1.515 10.861 7.929 1.00 0.00 H new ATOM 0 HB3 ALA A 80 -1.898 9.565 6.771 1.00 0.00 H new ATOM 434 N LYS A 81 1.444 7.959 6.186 1.00 0.00 N ATOM 435 CA LYS A 81 1.838 6.607 5.807 1.00 0.00 C ATOM 436 C LYS A 81 0.626 5.684 5.748 1.00 0.00 C ATOM 437 O LYS A 81 0.705 4.514 6.125 1.00 0.00 O ATOM 438 CB LYS A 81 2.865 6.056 6.799 1.00 0.00 C ATOM 439 CG LYS A 81 4.268 6.596 6.586 1.00 0.00 C ATOM 440 CD LYS A 81 5.320 5.651 7.141 1.00 0.00 C ATOM 441 CE LYS A 81 5.527 4.450 6.230 1.00 0.00 C ATOM 442 NZ LYS A 81 6.514 3.489 6.795 1.00 0.00 N ATOM 0 H LYS A 81 1.975 8.697 5.724 1.00 0.00 H new ATOM 0 HA LYS A 81 2.288 6.651 4.815 1.00 0.00 H new ATOM 0 HB2 LYS A 81 2.543 6.295 7.813 1.00 0.00 H new ATOM 0 HB3 LYS A 81 2.887 4.969 6.720 1.00 0.00 H new ATOM 0 HG2 LYS A 81 4.442 6.750 5.521 1.00 0.00 H new ATOM 0 HG3 LYS A 81 4.361 7.569 7.068 1.00 0.00 H new ATOM 0 HD2 LYS A 81 6.263 6.185 7.261 1.00 0.00 H new ATOM 0 HD3 LYS A 81 5.018 5.310 8.131 1.00 0.00 H new ATOM 0 HE2 LYS A 81 4.574 3.943 6.075 1.00 0.00 H new ATOM 0 HE3 LYS A 81 5.870 4.790 5.253 1.00 0.00 H new ATOM 0 HZ1 LYS A 81 6.627 2.685 6.145 1.00 0.00 H new ATOM 0 HZ2 LYS A 81 7.430 3.965 6.919 1.00 0.00 H new ATOM 0 HZ3 LYS A 81 6.175 3.145 7.716 1.00 0.00 H new ATOM 456 N LEU A 82 -0.495 6.216 5.272 1.00 0.00 N ATOM 457 CA LEU A 82 -1.724 5.438 5.162 1.00 0.00 C ATOM 458 C LEU A 82 -2.376 5.640 3.798 1.00 0.00 C ATOM 459 O LEU A 82 -2.583 6.771 3.359 1.00 0.00 O ATOM 460 CB LEU A 82 -2.702 5.834 6.270 1.00 0.00 C ATOM 461 CG LEU A 82 -2.482 5.167 7.628 1.00 0.00 C ATOM 462 CD1 LEU A 82 -3.187 5.947 8.727 1.00 0.00 C ATOM 463 CD2 LEU A 82 -2.968 3.725 7.600 1.00 0.00 C ATOM 0 H LEU A 82 -0.578 7.182 4.956 1.00 0.00 H new ATOM 0 HA LEU A 82 -1.468 4.384 5.270 1.00 0.00 H new ATOM 0 HB2 LEU A 82 -2.649 6.914 6.405 1.00 0.00 H new ATOM 0 HB3 LEU A 82 -3.713 5.604 5.934 1.00 0.00 H new ATOM 0 HG LEU A 82 -1.413 5.165 7.840 1.00 0.00 H new ATOM 0 HD11 LEU A 82 -3.019 5.457 9.686 1.00 0.00 H new ATOM 0 HD12 LEU A 82 -2.791 6.962 8.764 1.00 0.00 H new ATOM 0 HD13 LEU A 82 -4.257 5.982 8.520 1.00 0.00 H new ATOM 0 HD21 LEU A 82 -2.803 3.267 8.575 1.00 0.00 H new ATOM 0 HD22 LEU A 82 -4.032 3.704 7.364 1.00 0.00 H new ATOM 0 HD23 LEU A 82 -2.417 3.170 6.840 1.00 0.00 H new ATOM 475 N TRP A 83 -2.698 4.536 3.133 1.00 0.00 N ATOM 476 CA TRP A 83 -3.328 4.592 1.819 1.00 0.00 C ATOM 477 C TRP A 83 -4.716 3.962 1.854 1.00 0.00 C ATOM 478 O TRP A 83 -4.860 2.772 2.133 1.00 0.00 O ATOM 479 CB TRP A 83 -2.457 3.881 0.782 1.00 0.00 C ATOM 480 CG TRP A 83 -2.259 2.424 1.071 1.00 0.00 C ATOM 481 CD1 TRP A 83 -1.415 1.880 1.997 1.00 0.00 C ATOM 482 CD2 TRP A 83 -2.916 1.326 0.430 1.00 0.00 C ATOM 483 NE1 TRP A 83 -1.508 0.509 1.970 1.00 0.00 N ATOM 484 CE2 TRP A 83 -2.422 0.144 1.017 1.00 0.00 C ATOM 485 CE3 TRP A 83 -3.874 1.225 -0.582 1.00 0.00 C ATOM 486 CZ2 TRP A 83 -2.855 -1.119 0.624 1.00 0.00 C ATOM 487 CZ3 TRP A 83 -4.302 -0.030 -0.972 1.00 0.00 C ATOM 488 CH2 TRP A 83 -3.794 -1.188 -0.369 1.00 0.00 C ATOM 0 H TRP A 83 -2.533 3.592 3.482 1.00 0.00 H new ATOM 0 HA TRP A 83 -3.432 5.640 1.538 1.00 0.00 H new ATOM 0 HB2 TRP A 83 -2.914 3.990 -0.202 1.00 0.00 H new ATOM 0 HB3 TRP A 83 -1.484 4.371 0.738 1.00 0.00 H new ATOM 0 HD1 TRP A 83 -0.770 2.444 2.654 1.00 0.00 H new ATOM 0 HE1 TRP A 83 -0.982 -0.133 2.563 1.00 0.00 H new ATOM 0 HE3 TRP A 83 -4.273 2.112 -1.051 1.00 0.00 H new ATOM 0 HZ2 TRP A 83 -2.464 -2.013 1.086 1.00 0.00 H new ATOM 0 HZ3 TRP A 83 -5.041 -0.119 -1.755 1.00 0.00 H new ATOM 0 HH2 TRP A 83 -4.150 -2.154 -0.694 1.00 0.00 H new ATOM 499 N ALA A 84 -5.734 4.766 1.568 1.00 0.00 N ATOM 500 CA ALA A 84 -7.110 4.285 1.565 1.00 0.00 C ATOM 501 C ALA A 84 -7.479 3.687 0.211 1.00 0.00 C ATOM 502 O ALA A 84 -7.033 4.163 -0.832 1.00 0.00 O ATOM 503 CB ALA A 84 -8.065 5.415 1.922 1.00 0.00 C ATOM 0 H ALA A 84 -5.632 5.754 1.335 1.00 0.00 H new ATOM 0 HA ALA A 84 -7.196 3.500 2.316 1.00 0.00 H new ATOM 0 HB1 ALA A 84 -9.089 5.042 1.916 1.00 0.00 H new ATOM 0 HB2 ALA A 84 -7.823 5.796 2.914 1.00 0.00 H new ATOM 0 HB3 ALA A 84 -7.967 6.218 1.192 1.00 0.00 H new ATOM 509 N CYS A 85 -8.296 2.639 0.236 1.00 0.00 N ATOM 510 CA CYS A 85 -8.725 1.974 -0.988 1.00 0.00 C ATOM 511 C CYS A 85 -9.846 2.755 -1.668 1.00 0.00 C ATOM 512 O CYS A 85 -10.609 3.463 -1.012 1.00 0.00 O ATOM 513 CB CYS A 85 -9.193 0.550 -0.683 1.00 0.00 C ATOM 514 SG CYS A 85 -8.937 -0.626 -2.050 1.00 0.00 S ATOM 0 H CYS A 85 -8.674 2.232 1.091 1.00 0.00 H new ATOM 0 HA CYS A 85 -7.873 1.932 -1.666 1.00 0.00 H new ATOM 0 HB2 CYS A 85 -8.665 0.186 0.198 1.00 0.00 H new ATOM 0 HB3 CYS A 85 -10.253 0.574 -0.432 1.00 0.00 H new ATOM 0 HG CYS A 85 -9.504 -1.759 -1.759 1.00 0.00 H new ATOM 519 N ASN A 86 -9.939 2.620 -2.987 1.00 0.00 N ATOM 520 CA ASN A 86 -10.966 3.313 -3.756 1.00 0.00 C ATOM 521 C ASN A 86 -12.211 2.444 -3.907 1.00 0.00 C ATOM 522 O ASN A 86 -13.290 2.938 -4.235 1.00 0.00 O ATOM 523 CB ASN A 86 -10.428 3.696 -5.135 1.00 0.00 C ATOM 524 CG ASN A 86 -10.078 2.485 -5.977 1.00 0.00 C ATOM 525 OD1 ASN A 86 -9.560 1.490 -5.468 1.00 0.00 O ATOM 526 ND2 ASN A 86 -10.359 2.562 -7.272 1.00 0.00 N ATOM 0 H ASN A 86 -9.316 2.037 -3.545 1.00 0.00 H new ATOM 0 HA ASN A 86 -11.240 4.219 -3.216 1.00 0.00 H new ATOM 0 HB2 ASN A 86 -11.173 4.296 -5.658 1.00 0.00 H new ATOM 0 HB3 ASN A 86 -9.542 4.320 -5.016 1.00 0.00 H new ATOM 0 HD21 ASN A 86 -10.146 1.777 -7.888 1.00 0.00 H new ATOM 0 HD22 ASN A 86 -10.788 3.406 -7.651 1.00 0.00 H new ATOM 533 N PHE A 87 -12.054 1.147 -3.664 1.00 0.00 N ATOM 534 CA PHE A 87 -13.165 0.208 -3.773 1.00 0.00 C ATOM 535 C PHE A 87 -13.715 -0.146 -2.395 1.00 0.00 C ATOM 536 O PHE A 87 -14.783 0.322 -2.001 1.00 0.00 O ATOM 537 CB PHE A 87 -12.717 -1.063 -4.498 1.00 0.00 C ATOM 538 CG PHE A 87 -12.242 -0.816 -5.902 1.00 0.00 C ATOM 539 CD1 PHE A 87 -13.137 -0.462 -6.898 1.00 0.00 C ATOM 540 CD2 PHE A 87 -10.900 -0.939 -6.224 1.00 0.00 C ATOM 541 CE1 PHE A 87 -12.702 -0.236 -8.190 1.00 0.00 C ATOM 542 CE2 PHE A 87 -10.459 -0.713 -7.515 1.00 0.00 C ATOM 543 CZ PHE A 87 -11.361 -0.360 -8.499 1.00 0.00 C ATOM 0 H PHE A 87 -11.168 0.722 -3.390 1.00 0.00 H new ATOM 0 HA PHE A 87 -13.957 0.686 -4.349 1.00 0.00 H new ATOM 0 HB2 PHE A 87 -11.915 -1.533 -3.929 1.00 0.00 H new ATOM 0 HB3 PHE A 87 -13.547 -1.769 -4.523 1.00 0.00 H new ATOM 0 HD1 PHE A 87 -14.186 -0.362 -6.662 1.00 0.00 H new ATOM 0 HD2 PHE A 87 -10.190 -1.215 -5.458 1.00 0.00 H new ATOM 0 HE1 PHE A 87 -13.410 0.038 -8.958 1.00 0.00 H new ATOM 0 HE2 PHE A 87 -9.410 -0.812 -7.753 1.00 0.00 H new ATOM 0 HZ PHE A 87 -11.019 -0.181 -9.508 1.00 0.00 H new ATOM 553 N CYS A 88 -12.978 -0.977 -1.666 1.00 0.00 N ATOM 554 CA CYS A 88 -13.390 -1.397 -0.332 1.00 0.00 C ATOM 555 C CYS A 88 -13.374 -0.219 0.638 1.00 0.00 C ATOM 556 O CYS A 88 -14.019 -0.255 1.686 1.00 0.00 O ATOM 557 CB CYS A 88 -12.473 -2.508 0.183 1.00 0.00 C ATOM 558 SG CYS A 88 -10.853 -1.920 0.775 1.00 0.00 S ATOM 0 H CYS A 88 -12.091 -1.373 -1.977 1.00 0.00 H new ATOM 0 HA CYS A 88 -14.409 -1.778 -0.397 1.00 0.00 H new ATOM 0 HB2 CYS A 88 -12.976 -3.033 0.995 1.00 0.00 H new ATOM 0 HB3 CYS A 88 -12.315 -3.233 -0.615 1.00 0.00 H new ATOM 0 HG CYS A 88 -9.919 -2.714 0.342 1.00 0.00 H new ATOM 563 N TYR A 89 -12.632 0.824 0.281 1.00 0.00 N ATOM 564 CA TYR A 89 -12.530 2.012 1.120 1.00 0.00 C ATOM 565 C TYR A 89 -12.005 1.656 2.507 1.00 0.00 C ATOM 566 O TYR A 89 -12.600 2.022 3.520 1.00 0.00 O ATOM 567 CB TYR A 89 -13.892 2.698 1.238 1.00 0.00 C ATOM 568 CG TYR A 89 -14.290 3.471 0.001 1.00 0.00 C ATOM 569 CD1 TYR A 89 -13.511 4.523 -0.465 1.00 0.00 C ATOM 570 CD2 TYR A 89 -15.445 3.150 -0.701 1.00 0.00 C ATOM 571 CE1 TYR A 89 -13.871 5.233 -1.594 1.00 0.00 C ATOM 572 CE2 TYR A 89 -15.812 3.854 -1.832 1.00 0.00 C ATOM 573 CZ TYR A 89 -15.022 4.894 -2.274 1.00 0.00 C ATOM 574 OH TYR A 89 -15.385 5.598 -3.400 1.00 0.00 O ATOM 0 H TYR A 89 -12.093 0.871 -0.583 1.00 0.00 H new ATOM 0 HA TYR A 89 -11.825 2.698 0.650 1.00 0.00 H new ATOM 0 HB2 TYR A 89 -14.652 1.945 1.446 1.00 0.00 H new ATOM 0 HB3 TYR A 89 -13.875 3.377 2.091 1.00 0.00 H new ATOM 0 HD1 TYR A 89 -12.608 4.790 0.065 1.00 0.00 H new ATOM 0 HD2 TYR A 89 -16.067 2.337 -0.357 1.00 0.00 H new ATOM 0 HE1 TYR A 89 -13.255 6.049 -1.942 1.00 0.00 H new ATOM 0 HE2 TYR A 89 -16.713 3.591 -2.367 1.00 0.00 H new ATOM 0 HH TYR A 89 -16.220 5.232 -3.760 1.00 0.00 H new ATOM 584 N GLN A 90 -10.886 0.939 2.544 1.00 0.00 N ATOM 585 CA GLN A 90 -10.281 0.533 3.806 1.00 0.00 C ATOM 586 C GLN A 90 -8.892 1.142 3.965 1.00 0.00 C ATOM 587 O GLN A 90 -8.053 1.042 3.069 1.00 0.00 O ATOM 588 CB GLN A 90 -10.194 -0.992 3.887 1.00 0.00 C ATOM 589 CG GLN A 90 -9.474 -1.496 5.128 1.00 0.00 C ATOM 590 CD GLN A 90 -10.039 -0.911 6.407 1.00 0.00 C ATOM 591 OE1 GLN A 90 -11.176 -0.440 6.440 1.00 0.00 O ATOM 592 NE2 GLN A 90 -9.245 -0.939 7.471 1.00 0.00 N ATOM 0 H GLN A 90 -10.381 0.628 1.714 1.00 0.00 H new ATOM 0 HA GLN A 90 -10.913 0.898 4.616 1.00 0.00 H new ATOM 0 HB2 GLN A 90 -11.202 -1.406 3.869 1.00 0.00 H new ATOM 0 HB3 GLN A 90 -9.679 -1.366 3.002 1.00 0.00 H new ATOM 0 HG2 GLN A 90 -9.544 -2.583 5.168 1.00 0.00 H new ATOM 0 HG3 GLN A 90 -8.415 -1.247 5.056 1.00 0.00 H new ATOM 0 HE21 GLN A 90 -8.309 -1.339 7.399 1.00 0.00 H new ATOM 0 HE22 GLN A 90 -9.571 -0.561 8.360 1.00 0.00 H new ATOM 601 N ARG A 91 -8.656 1.774 5.110 1.00 0.00 N ATOM 602 CA ARG A 91 -7.369 2.402 5.385 1.00 0.00 C ATOM 603 C ARG A 91 -6.332 1.359 5.794 1.00 0.00 C ATOM 604 O ARG A 91 -6.507 0.652 6.786 1.00 0.00 O ATOM 605 CB ARG A 91 -7.515 3.452 6.488 1.00 0.00 C ATOM 606 CG ARG A 91 -8.165 4.742 6.018 1.00 0.00 C ATOM 607 CD ARG A 91 -8.156 5.801 7.110 1.00 0.00 C ATOM 608 NE ARG A 91 -6.838 6.408 7.273 1.00 0.00 N ATOM 609 CZ ARG A 91 -6.259 7.166 6.349 1.00 0.00 C ATOM 610 NH1 ARG A 91 -6.878 7.408 5.201 1.00 0.00 N ATOM 611 NH2 ARG A 91 -5.057 7.683 6.571 1.00 0.00 N ATOM 0 H ARG A 91 -9.339 1.865 5.862 1.00 0.00 H new ATOM 0 HA ARG A 91 -7.028 2.890 4.472 1.00 0.00 H new ATOM 0 HB2 ARG A 91 -8.107 3.032 7.301 1.00 0.00 H new ATOM 0 HB3 ARG A 91 -6.530 3.679 6.895 1.00 0.00 H new ATOM 0 HG2 ARG A 91 -7.638 5.118 5.141 1.00 0.00 H new ATOM 0 HG3 ARG A 91 -9.192 4.543 5.712 1.00 0.00 H new ATOM 0 HD2 ARG A 91 -8.885 6.575 6.870 1.00 0.00 H new ATOM 0 HD3 ARG A 91 -8.467 5.352 8.053 1.00 0.00 H new ATOM 0 HE ARG A 91 -6.335 6.241 8.144 1.00 0.00 H new ATOM 0 HH11 ARG A 91 -7.801 7.011 5.026 1.00 0.00 H new ATOM 0 HH12 ARG A 91 -6.431 7.991 4.493 1.00 0.00 H new ATOM 0 HH21 ARG A 91 -4.577 7.498 7.452 1.00 0.00 H new ATOM 0 HH22 ARG A 91 -4.613 8.265 5.861 1.00 0.00 H new ATOM 625 N ASN A 92 -5.254 1.270 5.023 1.00 0.00 N ATOM 626 CA ASN A 92 -4.190 0.313 5.304 1.00 0.00 C ATOM 627 C ASN A 92 -2.861 1.028 5.531 1.00 0.00 C ATOM 628 O ASN A 92 -2.614 2.092 4.964 1.00 0.00 O ATOM 629 CB ASN A 92 -4.055 -0.685 4.152 1.00 0.00 C ATOM 630 CG ASN A 92 -5.400 -1.170 3.647 1.00 0.00 C ATOM 631 OD1 ASN A 92 -6.006 -2.069 4.230 1.00 0.00 O ATOM 632 ND2 ASN A 92 -5.872 -0.576 2.558 1.00 0.00 N ATOM 0 H ASN A 92 -5.094 1.849 4.199 1.00 0.00 H new ATOM 0 HA ASN A 92 -4.452 -0.227 6.214 1.00 0.00 H new ATOM 0 HB2 ASN A 92 -3.509 -0.218 3.332 1.00 0.00 H new ATOM 0 HB3 ASN A 92 -3.464 -1.539 4.482 1.00 0.00 H new ATOM 0 HD21 ASN A 92 -6.772 -0.861 2.171 1.00 0.00 H new ATOM 0 HD22 ASN A 92 -5.335 0.165 2.108 1.00 0.00 H new ATOM 639 N GLN A 93 -2.011 0.435 6.362 1.00 0.00 N ATOM 640 CA GLN A 93 -0.707 1.016 6.663 1.00 0.00 C ATOM 641 C GLN A 93 0.380 0.392 5.795 1.00 0.00 C ATOM 642 O GLN A 93 0.365 -0.811 5.533 1.00 0.00 O ATOM 643 CB GLN A 93 -0.369 0.824 8.143 1.00 0.00 C ATOM 644 CG GLN A 93 0.509 1.925 8.714 1.00 0.00 C ATOM 645 CD GLN A 93 1.951 1.818 8.256 1.00 0.00 C ATOM 646 OE1 GLN A 93 2.416 2.616 7.443 1.00 0.00 O ATOM 647 NE2 GLN A 93 2.666 0.828 8.778 1.00 0.00 N ATOM 0 H GLN A 93 -2.201 -0.446 6.839 1.00 0.00 H new ATOM 0 HA GLN A 93 -0.753 2.083 6.444 1.00 0.00 H new ATOM 0 HB2 GLN A 93 -1.295 0.776 8.715 1.00 0.00 H new ATOM 0 HB3 GLN A 93 0.135 -0.134 8.271 1.00 0.00 H new ATOM 0 HG2 GLN A 93 0.109 2.894 8.417 1.00 0.00 H new ATOM 0 HG3 GLN A 93 0.474 1.885 9.803 1.00 0.00 H new ATOM 0 HE21 GLN A 93 2.239 0.189 9.449 1.00 0.00 H new ATOM 0 HE22 GLN A 93 3.642 0.706 8.508 1.00 0.00 H new ATOM 656 N PHE A 94 1.323 1.217 5.353 1.00 0.00 N ATOM 657 CA PHE A 94 2.419 0.746 4.513 1.00 0.00 C ATOM 658 C PHE A 94 3.186 -0.379 5.201 1.00 0.00 C ATOM 659 O PHE A 94 3.341 -0.403 6.422 1.00 0.00 O ATOM 660 CB PHE A 94 3.368 1.899 4.183 1.00 0.00 C ATOM 661 CG PHE A 94 2.859 2.804 3.097 1.00 0.00 C ATOM 662 CD1 PHE A 94 2.724 2.341 1.798 1.00 0.00 C ATOM 663 CD2 PHE A 94 2.514 4.116 3.376 1.00 0.00 C ATOM 664 CE1 PHE A 94 2.255 3.171 0.797 1.00 0.00 C ATOM 665 CE2 PHE A 94 2.044 4.950 2.379 1.00 0.00 C ATOM 666 CZ PHE A 94 1.916 4.477 1.088 1.00 0.00 C ATOM 0 H PHE A 94 1.351 2.215 5.562 1.00 0.00 H new ATOM 0 HA PHE A 94 1.994 0.359 3.587 1.00 0.00 H new ATOM 0 HB2 PHE A 94 3.539 2.487 5.085 1.00 0.00 H new ATOM 0 HB3 PHE A 94 4.332 1.490 3.882 1.00 0.00 H new ATOM 0 HD1 PHE A 94 2.988 1.320 1.565 1.00 0.00 H new ATOM 0 HD2 PHE A 94 2.613 4.492 4.384 1.00 0.00 H new ATOM 0 HE1 PHE A 94 2.154 2.798 -0.212 1.00 0.00 H new ATOM 0 HE2 PHE A 94 1.777 5.971 2.610 1.00 0.00 H new ATOM 0 HZ PHE A 94 1.551 5.128 0.307 1.00 0.00 H new ATOM 676 N PRO A 95 3.678 -1.335 4.399 1.00 0.00 N ATOM 677 CA PRO A 95 4.438 -2.481 4.908 1.00 0.00 C ATOM 678 C PRO A 95 5.812 -2.079 5.434 1.00 0.00 C ATOM 679 O PRO A 95 6.343 -1.018 5.105 1.00 0.00 O ATOM 680 CB PRO A 95 4.580 -3.385 3.681 1.00 0.00 C ATOM 681 CG PRO A 95 4.478 -2.462 2.516 1.00 0.00 C ATOM 682 CD PRO A 95 3.532 -1.371 2.934 1.00 0.00 C ATOM 0 HA PRO A 95 3.939 -2.958 5.752 1.00 0.00 H new ATOM 0 HB2 PRO A 95 5.534 -3.912 3.686 1.00 0.00 H new ATOM 0 HB3 PRO A 95 3.797 -4.143 3.655 1.00 0.00 H new ATOM 0 HG2 PRO A 95 5.454 -2.053 2.255 1.00 0.00 H new ATOM 0 HG3 PRO A 95 4.106 -2.985 1.635 1.00 0.00 H new ATOM 0 HD2 PRO A 95 3.795 -0.415 2.480 1.00 0.00 H new ATOM 0 HD3 PRO A 95 2.507 -1.593 2.638 1.00 0.00 H new ATOM 690 N PRO A 96 6.402 -2.944 6.272 1.00 0.00 N ATOM 691 CA PRO A 96 7.722 -2.700 6.861 1.00 0.00 C ATOM 692 C PRO A 96 8.842 -2.784 5.829 1.00 0.00 C ATOM 693 O PRO A 96 9.840 -2.070 5.923 1.00 0.00 O ATOM 694 CB PRO A 96 7.862 -3.821 7.894 1.00 0.00 C ATOM 695 CG PRO A 96 6.978 -4.910 7.393 1.00 0.00 C ATOM 696 CD PRO A 96 5.827 -4.227 6.708 1.00 0.00 C ATOM 0 HA PRO A 96 7.800 -1.699 7.285 1.00 0.00 H new ATOM 0 HB2 PRO A 96 8.896 -4.157 7.976 1.00 0.00 H new ATOM 0 HB3 PRO A 96 7.555 -3.487 8.885 1.00 0.00 H new ATOM 0 HG2 PRO A 96 7.514 -5.560 6.701 1.00 0.00 H new ATOM 0 HG3 PRO A 96 6.628 -5.537 8.213 1.00 0.00 H new ATOM 0 HD2 PRO A 96 5.459 -4.810 5.864 1.00 0.00 H new ATOM 0 HD3 PRO A 96 4.986 -4.081 7.385 1.00 0.00 H new ATOM 704 N SER A 97 8.668 -3.660 4.844 1.00 0.00 N ATOM 705 CA SER A 97 9.666 -3.839 3.796 1.00 0.00 C ATOM 706 C SER A 97 9.121 -3.389 2.444 1.00 0.00 C ATOM 707 O SER A 97 8.569 -4.189 1.687 1.00 0.00 O ATOM 708 CB SER A 97 10.101 -5.304 3.722 1.00 0.00 C ATOM 709 OG SER A 97 11.034 -5.611 4.743 1.00 0.00 O ATOM 0 H SER A 97 7.846 -4.256 4.750 1.00 0.00 H new ATOM 0 HA SER A 97 10.531 -3.223 4.042 1.00 0.00 H new ATOM 0 HB2 SER A 97 9.229 -5.951 3.816 1.00 0.00 H new ATOM 0 HB3 SER A 97 10.544 -5.506 2.747 1.00 0.00 H new ATOM 0 HG SER A 97 11.295 -6.553 4.675 1.00 0.00 H new