USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 226 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 317 SER OG : rot 180:sc= 0.017 USER MOD Single : A 319 ASN : amide:sc= 1.14 K(o=1.1,f=-0.076) USER MOD Single : A 322 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 323 MET CE :methyl -161:sc= -0.0364 (180deg=-0.455) USER MOD Single : A 327 GLN : amide:sc= 0 K(o=0,f=-0.63) USER MOD Single : A 331 GLN : amide:sc= 0 K(o=0,f=-2.1!) USER MOD Single : A 332 SER OG : rot 87:sc= 1.23 USER MOD Single : A 333 SER OG : rot 180:sc= 0 USER MOD Single : A 336 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 337 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 339 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 342 SER OG : rot 79:sc= 1.21 USER MOD Single : A 343 GLN : amide:sc= -0.0451 X(o=-0.045,f=-0.045) USER MOD Single : A 344 GLN : amide:sc= 0.901 K(o=0.9,f=-0.00046) USER MOD Single : A 345 ASN : amide:sc= 0.548 K(o=0.55,f=0) USER MOD ----------------------------------------------------------------- ATOM 72 N PHE A 313 50.360 36.640 24.620 1.00 0.00 N ATOM 73 CA PHE A 313 49.950 38.060 24.720 1.00 0.00 C ATOM 74 C PHE A 313 50.590 38.990 23.690 1.00 0.00 C ATOM 75 O PHE A 313 50.240 40.170 23.630 1.00 0.00 O ATOM 76 CB PHE A 313 50.250 38.590 26.130 1.00 0.00 C ATOM 77 CG PHE A 313 49.630 37.810 27.260 1.00 0.00 C ATOM 78 CD1 PHE A 313 48.240 37.570 27.280 1.00 0.00 C ATOM 79 CD2 PHE A 313 50.430 37.330 28.320 1.00 0.00 C ATOM 80 CE1 PHE A 313 47.660 36.850 28.340 1.00 0.00 C ATOM 81 CE2 PHE A 313 49.850 36.620 29.380 1.00 0.00 C ATOM 82 CZ PHE A 313 48.470 36.380 29.390 1.00 0.00 C ATOM 0 HA PHE A 313 48.881 38.066 24.508 1.00 0.00 H new ATOM 0 HB2 PHE A 313 51.331 38.605 26.272 1.00 0.00 H new ATOM 0 HB3 PHE A 313 49.906 39.622 26.192 1.00 0.00 H new ATOM 0 HD1 PHE A 313 47.619 37.941 26.478 1.00 0.00 H new ATOM 0 HD2 PHE A 313 51.495 37.511 28.314 1.00 0.00 H new ATOM 0 HE1 PHE A 313 46.597 36.659 28.348 1.00 0.00 H new ATOM 0 HE2 PHE A 313 50.467 36.258 30.189 1.00 0.00 H new ATOM 0 HZ PHE A 313 48.026 35.832 30.207 1.00 0.00 H new ATOM 92 N GLY A 314 51.610 38.540 22.950 1.00 0.00 N ATOM 93 CA GLY A 314 52.400 39.380 22.030 1.00 0.00 C ATOM 94 C GLY A 314 53.300 40.440 22.680 1.00 0.00 C ATOM 95 O GLY A 314 54.360 40.740 22.130 1.00 0.00 O ATOM 0 H GLY A 314 51.918 37.568 22.971 1.00 0.00 H new ATOM 0 HA2 GLY A 314 53.025 38.726 21.422 1.00 0.00 H new ATOM 0 HA3 GLY A 314 51.712 39.885 21.352 1.00 0.00 H new ATOM 99 N ALA A 315 52.930 40.970 23.850 1.00 0.00 N ATOM 100 CA ALA A 315 53.630 42.030 24.600 1.00 0.00 C ATOM 101 C ALA A 315 54.710 41.520 25.570 1.00 0.00 C ATOM 102 O ALA A 315 55.510 42.310 26.070 1.00 0.00 O ATOM 103 CB ALA A 315 52.590 42.850 25.370 1.00 0.00 C ATOM 0 H ALA A 315 52.087 40.656 24.330 1.00 0.00 H new ATOM 0 HA ALA A 315 54.161 42.635 23.865 1.00 0.00 H new ATOM 0 HB1 ALA A 315 53.091 43.639 25.931 1.00 0.00 H new ATOM 0 HB2 ALA A 315 51.885 43.295 24.668 1.00 0.00 H new ATOM 0 HB3 ALA A 315 52.052 42.200 26.060 1.00 0.00 H new ATOM 109 N PHE A 316 54.720 40.220 25.850 1.00 0.00 N ATOM 110 CA PHE A 316 55.730 39.540 26.670 1.00 0.00 C ATOM 111 C PHE A 316 56.100 38.200 26.020 1.00 0.00 C ATOM 112 O PHE A 316 57.230 37.980 25.630 1.00 0.00 O ATOM 113 CB PHE A 316 55.220 39.350 28.110 1.00 0.00 C ATOM 114 CG PHE A 316 55.860 40.280 29.120 1.00 0.00 C ATOM 115 CD1 PHE A 316 57.200 40.070 29.500 1.00 0.00 C ATOM 116 CD2 PHE A 316 55.120 41.320 29.710 1.00 0.00 C ATOM 117 CE1 PHE A 316 57.800 40.900 30.470 1.00 0.00 C ATOM 118 CE2 PHE A 316 55.720 42.150 30.680 1.00 0.00 C ATOM 119 CZ PHE A 316 57.060 41.940 31.050 1.00 0.00 C ATOM 0 H PHE A 316 54.002 39.585 25.502 1.00 0.00 H new ATOM 0 HA PHE A 316 56.628 40.155 26.724 1.00 0.00 H new ATOM 0 HB2 PHE A 316 54.141 39.502 28.125 1.00 0.00 H new ATOM 0 HB3 PHE A 316 55.401 38.319 28.415 1.00 0.00 H new ATOM 0 HD1 PHE A 316 57.769 39.272 29.048 1.00 0.00 H new ATOM 0 HD2 PHE A 316 54.092 41.483 29.421 1.00 0.00 H new ATOM 0 HE1 PHE A 316 58.826 40.735 30.765 1.00 0.00 H new ATOM 0 HE2 PHE A 316 55.151 42.946 31.138 1.00 0.00 H new ATOM 0 HZ PHE A 316 57.522 42.583 31.785 1.00 0.00 H new ATOM 129 N SER A 317 55.100 37.330 25.810 1.00 0.00 N ATOM 130 CA SER A 317 55.260 35.950 25.310 1.00 0.00 C ATOM 131 C SER A 317 55.660 35.830 23.830 1.00 0.00 C ATOM 132 O SER A 317 55.480 34.770 23.230 1.00 0.00 O ATOM 133 CB SER A 317 53.970 35.150 25.570 1.00 0.00 C ATOM 134 OG SER A 317 53.300 35.620 26.730 1.00 0.00 O ATOM 0 H SER A 317 54.125 37.573 25.988 1.00 0.00 H new ATOM 0 HA SER A 317 56.101 35.537 25.868 1.00 0.00 H new ATOM 0 HB2 SER A 317 53.309 35.230 24.707 1.00 0.00 H new ATOM 0 HB3 SER A 317 54.212 34.094 25.689 1.00 0.00 H new ATOM 0 HG SER A 317 52.484 35.096 26.871 1.00 0.00 H new ATOM 140 N ILE A 318 56.170 36.900 23.220 1.00 0.00 N ATOM 141 CA ILE A 318 56.820 36.910 21.900 1.00 0.00 C ATOM 142 C ILE A 318 58.010 37.880 21.930 1.00 0.00 C ATOM 143 O ILE A 318 59.120 37.510 21.580 1.00 0.00 O ATOM 144 CB ILE A 318 55.840 37.310 20.760 1.00 0.00 C ATOM 145 CG1 ILE A 318 54.630 36.350 20.650 1.00 0.00 C ATOM 146 CG2 ILE A 318 56.610 37.350 19.420 1.00 0.00 C ATOM 147 CD1 ILE A 318 53.690 36.660 19.470 1.00 0.00 C ATOM 0 H ILE A 318 56.143 37.826 23.647 1.00 0.00 H new ATOM 0 HA ILE A 318 57.161 35.896 21.689 1.00 0.00 H new ATOM 0 HB ILE A 318 55.439 38.295 20.997 1.00 0.00 H new ATOM 0 HG12 ILE A 318 54.997 35.329 20.550 1.00 0.00 H new ATOM 0 HG13 ILE A 318 54.059 36.394 21.577 1.00 0.00 H new ATOM 0 HG21 ILE A 318 55.928 37.630 18.617 1.00 0.00 H new ATOM 0 HG22 ILE A 318 57.415 38.082 19.485 1.00 0.00 H new ATOM 0 HG23 ILE A 318 57.031 36.366 19.213 1.00 0.00 H new ATOM 0 HD11 ILE A 318 52.868 35.944 19.462 1.00 0.00 H new ATOM 0 HD12 ILE A 318 53.291 37.669 19.578 1.00 0.00 H new ATOM 0 HD13 ILE A 318 54.244 36.587 18.534 1.00 0.00 H new ATOM 159 N ASN A 319 57.760 39.140 22.310 1.00 0.00 N ATOM 160 CA ASN A 319 58.690 40.260 22.270 1.00 0.00 C ATOM 161 C ASN A 319 58.290 41.290 23.350 1.00 0.00 C ATOM 162 O ASN A 319 57.130 41.300 23.750 1.00 0.00 O ATOM 163 CB ASN A 319 58.580 40.920 20.870 1.00 0.00 C ATOM 164 CG ASN A 319 59.710 40.610 19.900 1.00 0.00 C ATOM 165 OD1 ASN A 319 60.090 41.460 19.120 1.00 0.00 O ATOM 166 ND2 ASN A 319 60.270 39.430 19.880 1.00 0.00 N ATOM 0 H ASN A 319 56.847 39.414 22.674 1.00 0.00 H new ATOM 0 HA ASN A 319 59.709 39.920 22.455 1.00 0.00 H new ATOM 0 HB2 ASN A 319 57.640 40.607 20.415 1.00 0.00 H new ATOM 0 HB3 ASN A 319 58.526 42.001 21.002 1.00 0.00 H new ATOM 0 HD21 ASN A 319 61.017 39.231 19.215 1.00 0.00 H new ATOM 0 HD22 ASN A 319 59.960 38.707 20.530 1.00 0.00 H new ATOM 173 N PRO A 320 59.210 42.180 23.790 1.00 0.00 N ATOM 174 CA PRO A 320 58.880 43.270 24.710 1.00 0.00 C ATOM 175 C PRO A 320 57.980 44.300 24.030 1.00 0.00 C ATOM 176 O PRO A 320 58.440 45.060 23.180 1.00 0.00 O ATOM 177 CB PRO A 320 60.240 43.860 25.120 1.00 0.00 C ATOM 178 CG PRO A 320 61.130 43.600 23.890 1.00 0.00 C ATOM 179 CD PRO A 320 60.600 42.270 23.360 1.00 0.00 C ATOM 0 HA PRO A 320 58.318 42.932 25.581 1.00 0.00 H new ATOM 0 HB2 PRO A 320 60.165 44.924 25.343 1.00 0.00 H new ATOM 0 HB3 PRO A 320 60.636 43.374 26.012 1.00 0.00 H new ATOM 0 HG2 PRO A 320 61.039 44.395 23.150 1.00 0.00 H new ATOM 0 HG3 PRO A 320 62.184 43.536 24.160 1.00 0.00 H new ATOM 0 HD2 PRO A 320 60.674 42.228 22.273 1.00 0.00 H new ATOM 0 HD3 PRO A 320 61.182 41.436 23.752 1.00 0.00 H new ATOM 187 N ALA A 321 56.680 44.280 24.350 1.00 0.00 N ATOM 188 CA ALA A 321 55.570 45.020 23.710 1.00 0.00 C ATOM 189 C ALA A 321 55.340 44.770 22.200 1.00 0.00 C ATOM 190 O ALA A 321 54.190 44.750 21.750 1.00 0.00 O ATOM 191 CB ALA A 321 55.690 46.520 24.040 1.00 0.00 C ATOM 0 H ALA A 321 56.344 43.704 25.122 1.00 0.00 H new ATOM 0 HA ALA A 321 54.663 44.604 24.149 1.00 0.00 H new ATOM 0 HB1 ALA A 321 54.871 47.063 23.568 1.00 0.00 H new ATOM 0 HB2 ALA A 321 55.643 46.660 25.120 1.00 0.00 H new ATOM 0 HB3 ALA A 321 56.641 46.900 23.666 1.00 0.00 H new ATOM 197 N MET A 322 56.400 44.550 21.410 1.00 0.00 N ATOM 198 CA MET A 322 56.470 44.770 19.960 1.00 0.00 C ATOM 199 C MET A 322 55.340 44.130 19.150 1.00 0.00 C ATOM 200 O MET A 322 54.760 44.780 18.280 1.00 0.00 O ATOM 201 CB MET A 322 57.830 44.260 19.450 1.00 0.00 C ATOM 202 CG MET A 322 58.320 45.060 18.240 1.00 0.00 C ATOM 203 SD MET A 322 58.890 46.720 18.680 1.00 0.00 S ATOM 204 CE MET A 322 58.220 47.670 17.300 1.00 0.00 C ATOM 0 H MET A 322 57.279 44.195 21.786 1.00 0.00 H new ATOM 0 HA MET A 322 56.354 45.843 19.808 1.00 0.00 H new ATOM 0 HB2 MET A 322 58.566 44.325 20.251 1.00 0.00 H new ATOM 0 HB3 MET A 322 57.745 43.207 19.180 1.00 0.00 H new ATOM 0 HG2 MET A 322 59.133 44.518 17.757 1.00 0.00 H new ATOM 0 HG3 MET A 322 57.513 45.139 17.512 1.00 0.00 H new ATOM 0 HE1 MET A 322 58.484 48.721 17.420 1.00 0.00 H new ATOM 0 HE2 MET A 322 58.636 47.296 16.365 1.00 0.00 H new ATOM 0 HE3 MET A 322 57.135 47.568 17.281 1.00 0.00 H new ATOM 214 N MET A 323 55.010 42.860 19.400 1.00 0.00 N ATOM 215 CA MET A 323 54.040 42.130 18.580 1.00 0.00 C ATOM 216 C MET A 323 52.600 42.520 18.940 1.00 0.00 C ATOM 217 O MET A 323 51.780 42.720 18.040 1.00 0.00 O ATOM 218 CB MET A 323 54.310 40.610 18.690 1.00 0.00 C ATOM 219 CG MET A 323 54.150 39.860 17.360 1.00 0.00 C ATOM 220 SD MET A 323 52.470 39.430 16.850 1.00 0.00 S ATOM 221 CE MET A 323 52.170 40.680 15.560 1.00 0.00 C ATOM 0 H MET A 323 55.402 42.314 20.167 1.00 0.00 H new ATOM 0 HA MET A 323 54.163 42.408 17.533 1.00 0.00 H new ATOM 0 HB2 MET A 323 55.322 40.455 19.065 1.00 0.00 H new ATOM 0 HB3 MET A 323 53.628 40.180 19.424 1.00 0.00 H new ATOM 0 HG2 MET A 323 54.596 40.468 16.573 1.00 0.00 H new ATOM 0 HG3 MET A 323 54.731 38.940 17.419 1.00 0.00 H new ATOM 0 HE1 MET A 323 51.098 40.774 15.387 1.00 0.00 H new ATOM 0 HE2 MET A 323 52.571 41.640 15.884 1.00 0.00 H new ATOM 0 HE3 MET A 323 52.661 40.375 14.636 1.00 0.00 H new ATOM 231 N ALA A 324 52.300 42.740 20.220 1.00 0.00 N ATOM 232 CA ALA A 324 51.010 43.290 20.630 1.00 0.00 C ATOM 233 C ALA A 324 50.830 44.720 20.100 1.00 0.00 C ATOM 234 O ALA A 324 49.770 45.030 19.560 1.00 0.00 O ATOM 235 CB ALA A 324 50.900 43.280 22.150 1.00 0.00 C ATOM 0 H ALA A 324 52.936 42.545 20.993 1.00 0.00 H new ATOM 0 HA ALA A 324 50.222 42.667 20.208 1.00 0.00 H new ATOM 0 HB1 ALA A 324 49.936 43.692 22.448 1.00 0.00 H new ATOM 0 HB2 ALA A 324 50.986 42.256 22.514 1.00 0.00 H new ATOM 0 HB3 ALA A 324 51.700 43.885 22.577 1.00 0.00 H new ATOM 241 N ALA A 325 51.860 45.570 20.200 1.00 0.00 N ATOM 242 CA ALA A 325 51.810 46.930 19.670 1.00 0.00 C ATOM 243 C ALA A 325 51.580 46.940 18.150 1.00 0.00 C ATOM 244 O ALA A 325 50.670 47.620 17.680 1.00 0.00 O ATOM 245 CB ALA A 325 53.100 47.650 20.070 1.00 0.00 C ATOM 0 H ALA A 325 52.745 45.332 20.649 1.00 0.00 H new ATOM 0 HA ALA A 325 50.959 47.461 20.096 1.00 0.00 H new ATOM 0 HB1 ALA A 325 53.083 48.669 19.683 1.00 0.00 H new ATOM 0 HB2 ALA A 325 53.180 47.676 21.157 1.00 0.00 H new ATOM 0 HB3 ALA A 325 53.957 47.119 19.655 1.00 0.00 H new ATOM 251 N ALA A 326 52.310 46.120 17.380 1.00 0.00 N ATOM 252 CA ALA A 326 52.130 46.020 15.930 1.00 0.00 C ATOM 253 C ALA A 326 50.740 45.510 15.530 1.00 0.00 C ATOM 254 O ALA A 326 50.160 45.990 14.550 1.00 0.00 O ATOM 255 CB ALA A 326 53.240 45.120 15.370 1.00 0.00 C ATOM 0 H ALA A 326 53.040 45.510 17.747 1.00 0.00 H new ATOM 0 HA ALA A 326 52.201 47.020 15.502 1.00 0.00 H new ATOM 0 HB1 ALA A 326 53.126 45.031 14.290 1.00 0.00 H new ATOM 0 HB2 ALA A 326 54.212 45.557 15.597 1.00 0.00 H new ATOM 0 HB3 ALA A 326 53.171 44.132 15.825 1.00 0.00 H new ATOM 261 N GLN A 327 50.160 44.560 16.280 1.00 0.00 N ATOM 262 CA GLN A 327 48.820 44.030 16.030 1.00 0.00 C ATOM 263 C GLN A 327 47.710 45.020 16.450 1.00 0.00 C ATOM 264 O GLN A 327 46.740 45.210 15.730 1.00 0.00 O ATOM 265 CB GLN A 327 48.690 42.670 16.730 1.00 0.00 C ATOM 266 CG GLN A 327 47.390 41.940 16.390 1.00 0.00 C ATOM 267 CD GLN A 327 47.310 40.530 16.980 1.00 0.00 C ATOM 268 OE1 GLN A 327 48.290 39.920 17.380 1.00 0.00 O ATOM 269 NE2 GLN A 327 46.140 39.940 17.040 1.00 0.00 N ATOM 0 H GLN A 327 50.619 44.136 17.086 1.00 0.00 H new ATOM 0 HA GLN A 327 48.685 43.890 14.957 1.00 0.00 H new ATOM 0 HB2 GLN A 327 49.536 42.042 16.450 1.00 0.00 H new ATOM 0 HB3 GLN A 327 48.745 42.817 17.809 1.00 0.00 H new ATOM 0 HG2 GLN A 327 46.547 42.527 16.755 1.00 0.00 H new ATOM 0 HG3 GLN A 327 47.290 41.878 15.306 1.00 0.00 H new ATOM 0 HE21 GLN A 327 45.306 40.427 16.713 1.00 0.00 H new ATOM 0 HE22 GLN A 327 46.064 38.994 17.414 1.00 0.00 H new ATOM 278 N ALA A 328 47.860 45.670 17.610 1.00 0.00 N ATOM 279 CA ALA A 328 46.850 46.550 18.190 1.00 0.00 C ATOM 280 C ALA A 328 46.880 47.980 17.630 1.00 0.00 C ATOM 281 O ALA A 328 45.850 48.650 17.680 1.00 0.00 O ATOM 282 CB ALA A 328 46.990 46.520 19.720 1.00 0.00 C ATOM 0 H ALA A 328 48.703 45.595 18.179 1.00 0.00 H new ATOM 0 HA ALA A 328 45.868 46.172 17.904 1.00 0.00 H new ATOM 0 HB1 ALA A 328 46.241 47.174 20.167 1.00 0.00 H new ATOM 0 HB2 ALA A 328 46.843 45.501 20.079 1.00 0.00 H new ATOM 0 HB3 ALA A 328 47.985 46.864 20.001 1.00 0.00 H new ATOM 288 N ALA A 329 48.000 48.460 17.080 1.00 0.00 N ATOM 289 CA ALA A 329 48.150 49.830 16.580 1.00 0.00 C ATOM 290 C ALA A 329 47.040 50.240 15.600 1.00 0.00 C ATOM 291 O ALA A 329 46.440 51.300 15.750 1.00 0.00 O ATOM 292 CB ALA A 329 49.530 49.960 15.900 1.00 0.00 C ATOM 0 H ALA A 329 48.843 47.897 16.968 1.00 0.00 H new ATOM 0 HA ALA A 329 48.070 50.505 17.432 1.00 0.00 H new ATOM 0 HB1 ALA A 329 49.656 50.975 15.523 1.00 0.00 H new ATOM 0 HB2 ALA A 329 50.315 49.742 16.625 1.00 0.00 H new ATOM 0 HB3 ALA A 329 49.595 49.254 15.072 1.00 0.00 H new ATOM 298 N LEU A 330 46.730 49.380 14.620 1.00 0.00 N ATOM 299 CA LEU A 330 45.650 49.630 13.660 1.00 0.00 C ATOM 300 C LEU A 330 44.320 49.040 14.140 1.00 0.00 C ATOM 301 O LEU A 330 43.260 49.630 13.900 1.00 0.00 O ATOM 302 CB LEU A 330 46.030 49.090 12.260 1.00 0.00 C ATOM 303 CG LEU A 330 47.430 49.510 11.770 1.00 0.00 C ATOM 304 CD1 LEU A 330 48.440 48.370 11.960 1.00 0.00 C ATOM 305 CD2 LEU A 330 47.410 49.870 10.280 1.00 0.00 C ATOM 0 H LEU A 330 47.219 48.497 14.472 1.00 0.00 H new ATOM 0 HA LEU A 330 45.514 50.709 13.584 1.00 0.00 H new ATOM 0 HB2 LEU A 330 45.977 48.001 12.278 1.00 0.00 H new ATOM 0 HB3 LEU A 330 45.289 49.433 11.539 1.00 0.00 H new ATOM 0 HG LEU A 330 47.723 50.378 12.360 1.00 0.00 H new ATOM 0 HD11 LEU A 330 49.420 48.690 11.607 1.00 0.00 H new ATOM 0 HD12 LEU A 330 48.502 48.111 13.017 1.00 0.00 H new ATOM 0 HD13 LEU A 330 48.116 47.498 11.391 1.00 0.00 H new ATOM 0 HD21 LEU A 330 48.411 50.162 9.963 1.00 0.00 H new ATOM 0 HD22 LEU A 330 47.084 49.006 9.701 1.00 0.00 H new ATOM 0 HD23 LEU A 330 46.721 50.698 10.115 1.00 0.00 H new ATOM 317 N GLN A 331 44.360 47.910 14.850 1.00 0.00 N ATOM 318 CA GLN A 331 43.150 47.250 15.350 1.00 0.00 C ATOM 319 C GLN A 331 42.390 48.100 16.380 1.00 0.00 C ATOM 320 O GLN A 331 41.170 48.060 16.370 1.00 0.00 O ATOM 321 CB GLN A 331 43.520 45.850 15.860 1.00 0.00 C ATOM 322 CG GLN A 331 42.300 44.960 16.200 1.00 0.00 C ATOM 323 CD GLN A 331 42.070 44.820 17.710 1.00 0.00 C ATOM 324 OE1 GLN A 331 42.150 45.770 18.470 1.00 0.00 O ATOM 325 NE2 GLN A 331 41.810 43.630 18.200 1.00 0.00 N ATOM 0 H GLN A 331 45.226 47.429 15.094 1.00 0.00 H new ATOM 0 HA GLN A 331 42.441 47.137 14.530 1.00 0.00 H new ATOM 0 HB2 GLN A 331 44.124 45.347 15.105 1.00 0.00 H new ATOM 0 HB3 GLN A 331 44.142 45.951 16.750 1.00 0.00 H new ATOM 0 HG2 GLN A 331 41.408 45.383 15.739 1.00 0.00 H new ATOM 0 HG3 GLN A 331 42.445 43.971 15.766 1.00 0.00 H new ATOM 0 HE21 GLN A 331 41.740 42.826 17.576 1.00 0.00 H new ATOM 0 HE22 GLN A 331 41.678 43.510 19.204 1.00 0.00 H new ATOM 334 N SER A 332 43.080 48.960 17.140 1.00 0.00 N ATOM 335 CA SER A 332 42.460 49.910 18.080 1.00 0.00 C ATOM 336 C SER A 332 41.430 50.830 17.420 1.00 0.00 C ATOM 337 O SER A 332 40.440 51.170 18.050 1.00 0.00 O ATOM 338 CB SER A 332 43.540 50.800 18.730 1.00 0.00 C ATOM 339 OG SER A 332 44.440 50.030 19.490 1.00 0.00 O ATOM 0 H SER A 332 44.098 49.018 17.121 1.00 0.00 H new ATOM 0 HA SER A 332 41.947 49.299 18.823 1.00 0.00 H new ATOM 0 HB2 SER A 332 44.084 51.342 17.956 1.00 0.00 H new ATOM 0 HB3 SER A 332 43.066 51.546 19.368 1.00 0.00 H new ATOM 0 HG SER A 332 45.162 49.706 18.912 1.00 0.00 H new ATOM 345 N SER A 333 41.630 51.190 16.140 1.00 0.00 N ATOM 346 CA SER A 333 40.670 52.010 15.380 1.00 0.00 C ATOM 347 C SER A 333 39.330 51.290 15.200 1.00 0.00 C ATOM 348 O SER A 333 38.270 51.830 15.510 1.00 0.00 O ATOM 349 CB SER A 333 41.280 52.360 14.010 1.00 0.00 C ATOM 350 OG SER A 333 40.530 53.370 13.390 1.00 0.00 O ATOM 0 H SER A 333 42.457 50.923 15.606 1.00 0.00 H new ATOM 0 HA SER A 333 40.473 52.923 15.941 1.00 0.00 H new ATOM 0 HB2 SER A 333 42.312 52.688 14.136 1.00 0.00 H new ATOM 0 HB3 SER A 333 41.303 51.473 13.377 1.00 0.00 H new ATOM 0 HG SER A 333 40.928 53.586 12.521 1.00 0.00 H new ATOM 356 N TRP A 334 39.380 50.010 14.830 1.00 0.00 N ATOM 357 CA TRP A 334 38.200 49.130 14.760 1.00 0.00 C ATOM 358 C TRP A 334 37.680 48.760 16.150 1.00 0.00 C ATOM 359 O TRP A 334 36.470 48.620 16.360 1.00 0.00 O ATOM 360 CB TRP A 334 38.570 47.890 13.930 1.00 0.00 C ATOM 361 CG TRP A 334 39.270 48.170 12.630 1.00 0.00 C ATOM 362 CD1 TRP A 334 40.500 47.710 12.290 1.00 0.00 C ATOM 363 CD2 TRP A 334 38.830 48.990 11.510 1.00 0.00 C ATOM 364 NE1 TRP A 334 40.850 48.200 11.050 1.00 0.00 N ATOM 365 CE2 TRP A 334 39.860 49.000 10.520 1.00 0.00 C ATOM 366 CE3 TRP A 334 37.670 49.740 11.220 1.00 0.00 C ATOM 367 CZ2 TRP A 334 39.750 49.720 9.320 1.00 0.00 C ATOM 368 CZ3 TRP A 334 37.540 50.460 10.020 1.00 0.00 C ATOM 369 CH2 TRP A 334 38.580 50.450 9.070 1.00 0.00 C ATOM 0 H TRP A 334 40.248 49.544 14.566 1.00 0.00 H new ATOM 0 HA TRP A 334 37.380 49.658 14.273 1.00 0.00 H new ATOM 0 HB2 TRP A 334 39.208 47.246 14.535 1.00 0.00 H new ATOM 0 HB3 TRP A 334 37.659 47.330 13.719 1.00 0.00 H new ATOM 0 HD1 TRP A 334 41.111 47.059 12.898 1.00 0.00 H new ATOM 0 HE1 TRP A 334 41.733 47.996 10.582 1.00 0.00 H new ATOM 0 HE3 TRP A 334 36.863 49.761 11.937 1.00 0.00 H new ATOM 0 HZ2 TRP A 334 40.555 49.712 8.600 1.00 0.00 H new ATOM 0 HZ3 TRP A 334 36.639 51.023 9.825 1.00 0.00 H new ATOM 0 HH2 TRP A 334 38.476 51.005 8.149 1.00 0.00 H new ATOM 380 N GLY A 335 38.570 48.660 17.140 1.00 0.00 N ATOM 381 CA GLY A 335 38.250 48.470 18.550 1.00 0.00 C ATOM 382 C GLY A 335 37.360 49.570 19.110 1.00 0.00 C ATOM 383 O GLY A 335 36.470 49.260 19.900 1.00 0.00 O ATOM 0 H GLY A 335 39.574 48.712 16.970 1.00 0.00 H new ATOM 0 HA2 GLY A 335 37.754 47.508 18.678 1.00 0.00 H new ATOM 0 HA3 GLY A 335 39.175 48.430 19.125 1.00 0.00 H new ATOM 387 N MET A 336 37.500 50.830 18.660 1.00 0.00 N ATOM 388 CA MET A 336 36.670 51.940 19.140 1.00 0.00 C ATOM 389 C MET A 336 35.170 51.690 18.930 1.00 0.00 C ATOM 390 O MET A 336 34.390 51.850 19.870 1.00 0.00 O ATOM 391 CB MET A 336 37.080 53.270 18.480 1.00 0.00 C ATOM 392 CG MET A 336 38.550 53.630 18.710 1.00 0.00 C ATOM 393 SD MET A 336 38.870 55.400 18.930 1.00 0.00 S ATOM 394 CE MET A 336 40.680 55.350 19.110 1.00 0.00 C ATOM 0 H MET A 336 38.188 51.102 17.958 1.00 0.00 H new ATOM 0 HA MET A 336 36.845 52.008 20.214 1.00 0.00 H new ATOM 0 HB2 MET A 336 36.891 53.210 17.408 1.00 0.00 H new ATOM 0 HB3 MET A 336 36.451 54.071 18.870 1.00 0.00 H new ATOM 0 HG2 MET A 336 38.907 53.098 19.592 1.00 0.00 H new ATOM 0 HG3 MET A 336 39.135 53.271 17.863 1.00 0.00 H new ATOM 0 HE1 MET A 336 41.059 56.361 19.256 1.00 0.00 H new ATOM 0 HE2 MET A 336 40.943 54.736 19.971 1.00 0.00 H new ATOM 0 HE3 MET A 336 41.123 54.922 18.211 1.00 0.00 H new ATOM 404 N MET A 337 34.750 51.220 17.750 1.00 0.00 N ATOM 405 CA MET A 337 33.350 50.860 17.530 1.00 0.00 C ATOM 406 C MET A 337 32.940 49.590 18.290 1.00 0.00 C ATOM 407 O MET A 337 31.840 49.520 18.820 1.00 0.00 O ATOM 408 CB MET A 337 33.000 50.760 16.030 1.00 0.00 C ATOM 409 CG MET A 337 33.840 49.750 15.240 1.00 0.00 C ATOM 410 SD MET A 337 33.030 49.050 13.780 1.00 0.00 S ATOM 411 CE MET A 337 32.050 47.760 14.590 1.00 0.00 C ATOM 0 H MET A 337 35.356 51.082 16.941 1.00 0.00 H new ATOM 0 HA MET A 337 32.762 51.679 17.944 1.00 0.00 H new ATOM 0 HB2 MET A 337 31.948 50.491 15.934 1.00 0.00 H new ATOM 0 HB3 MET A 337 33.120 51.744 15.577 1.00 0.00 H new ATOM 0 HG2 MET A 337 34.763 50.236 14.925 1.00 0.00 H new ATOM 0 HG3 MET A 337 34.120 48.934 15.906 1.00 0.00 H new ATOM 0 HE1 MET A 337 31.476 47.215 13.841 1.00 0.00 H new ATOM 0 HE2 MET A 337 32.715 47.071 15.110 1.00 0.00 H new ATOM 0 HE3 MET A 337 31.368 48.217 15.307 1.00 0.00 H new ATOM 421 N GLY A 338 33.840 48.600 18.400 1.00 0.00 N ATOM 422 CA GLY A 338 33.580 47.340 19.110 1.00 0.00 C ATOM 423 C GLY A 338 33.380 47.530 20.620 1.00 0.00 C ATOM 424 O GLY A 338 32.490 46.920 21.200 1.00 0.00 O ATOM 0 H GLY A 338 34.775 48.653 17.995 1.00 0.00 H new ATOM 0 HA2 GLY A 338 32.692 46.869 18.688 1.00 0.00 H new ATOM 0 HA3 GLY A 338 34.413 46.657 18.943 1.00 0.00 H new ATOM 428 N MET A 339 34.160 48.430 21.240 1.00 0.00 N ATOM 429 CA MET A 339 34.060 48.780 22.660 1.00 0.00 C ATOM 430 C MET A 339 32.770 49.540 22.980 1.00 0.00 C ATOM 431 O MET A 339 32.160 49.290 24.010 1.00 0.00 O ATOM 432 CB MET A 339 35.280 49.630 23.060 1.00 0.00 C ATOM 433 CG MET A 339 36.580 48.810 23.100 1.00 0.00 C ATOM 434 SD MET A 339 38.110 49.780 23.200 1.00 0.00 S ATOM 435 CE MET A 339 37.930 50.540 24.840 1.00 0.00 C ATOM 0 H MET A 339 34.894 48.945 20.753 1.00 0.00 H new ATOM 0 HA MET A 339 34.039 47.853 23.233 1.00 0.00 H new ATOM 0 HB2 MET A 339 35.394 50.452 22.353 1.00 0.00 H new ATOM 0 HB3 MET A 339 35.104 50.074 24.040 1.00 0.00 H new ATOM 0 HG2 MET A 339 36.539 48.138 23.957 1.00 0.00 H new ATOM 0 HG3 MET A 339 36.623 48.186 22.207 1.00 0.00 H new ATOM 0 HE1 MET A 339 38.796 51.169 25.047 1.00 0.00 H new ATOM 0 HE2 MET A 339 37.026 51.149 24.862 1.00 0.00 H new ATOM 0 HE3 MET A 339 37.859 49.759 25.597 1.00 0.00 H new ATOM 445 N LEU A 340 32.320 50.440 22.090 1.00 0.00 N ATOM 446 CA LEU A 340 31.060 51.170 22.270 1.00 0.00 C ATOM 447 C LEU A 340 29.840 50.260 22.060 1.00 0.00 C ATOM 448 O LEU A 340 28.930 50.240 22.880 1.00 0.00 O ATOM 449 CB LEU A 340 31.040 52.400 21.350 1.00 0.00 C ATOM 450 CG LEU A 340 32.110 53.460 21.700 1.00 0.00 C ATOM 451 CD1 LEU A 340 32.130 54.540 20.620 1.00 0.00 C ATOM 452 CD2 LEU A 340 31.860 54.130 23.050 1.00 0.00 C ATOM 0 H LEU A 340 32.817 50.679 21.232 1.00 0.00 H new ATOM 0 HA LEU A 340 30.998 51.517 23.301 1.00 0.00 H new ATOM 0 HB2 LEU A 340 31.188 52.074 20.320 1.00 0.00 H new ATOM 0 HB3 LEU A 340 30.054 52.863 21.399 1.00 0.00 H new ATOM 0 HG LEU A 340 33.065 52.938 21.756 1.00 0.00 H new ATOM 0 HD11 LEU A 340 32.884 55.287 20.867 1.00 0.00 H new ATOM 0 HD12 LEU A 340 32.369 54.088 19.657 1.00 0.00 H new ATOM 0 HD13 LEU A 340 31.151 55.017 20.564 1.00 0.00 H new ATOM 0 HD21 LEU A 340 32.642 54.864 23.242 1.00 0.00 H new ATOM 0 HD22 LEU A 340 30.891 54.628 23.035 1.00 0.00 H new ATOM 0 HD23 LEU A 340 31.868 53.376 23.837 1.00 0.00 H new ATOM 464 N ALA A 341 29.850 49.440 21.000 1.00 0.00 N ATOM 465 CA ALA A 341 28.780 48.470 20.740 1.00 0.00 C ATOM 466 C ALA A 341 28.670 47.420 21.860 1.00 0.00 C ATOM 467 O ALA A 341 27.580 47.190 22.390 1.00 0.00 O ATOM 468 CB ALA A 341 29.020 47.830 19.370 1.00 0.00 C ATOM 0 H ALA A 341 30.595 49.431 20.304 1.00 0.00 H new ATOM 0 HA ALA A 341 27.821 48.987 20.728 1.00 0.00 H new ATOM 0 HB1 ALA A 341 28.232 47.106 19.163 1.00 0.00 H new ATOM 0 HB2 ALA A 341 29.014 48.603 18.601 1.00 0.00 H new ATOM 0 HB3 ALA A 341 29.986 47.325 19.369 1.00 0.00 H new ATOM 474 N SER A 342 29.780 46.830 22.290 1.00 0.00 N ATOM 475 CA SER A 342 29.790 45.770 23.310 1.00 0.00 C ATOM 476 C SER A 342 29.620 46.290 24.750 1.00 0.00 C ATOM 477 O SER A 342 29.580 45.490 25.680 1.00 0.00 O ATOM 478 CB SER A 342 31.040 44.890 23.210 1.00 0.00 C ATOM 479 OG SER A 342 31.310 44.550 21.860 1.00 0.00 O ATOM 0 H SER A 342 30.708 47.071 21.942 1.00 0.00 H new ATOM 0 HA SER A 342 28.912 45.163 23.089 1.00 0.00 H new ATOM 0 HB2 SER A 342 31.895 45.415 23.635 1.00 0.00 H new ATOM 0 HB3 SER A 342 30.899 43.982 23.797 1.00 0.00 H new ATOM 0 HG SER A 342 31.740 45.308 21.411 1.00 0.00 H new ATOM 485 N GLN A 343 29.490 47.600 24.970 1.00 0.00 N ATOM 486 CA GLN A 343 29.210 48.190 26.290 1.00 0.00 C ATOM 487 C GLN A 343 27.720 48.230 26.620 1.00 0.00 C ATOM 488 O GLN A 343 27.350 48.000 27.780 1.00 0.00 O ATOM 489 CB GLN A 343 29.830 49.600 26.370 1.00 0.00 C ATOM 490 CG GLN A 343 31.200 49.590 27.050 1.00 0.00 C ATOM 491 CD GLN A 343 31.110 49.350 28.550 1.00 0.00 C ATOM 492 OE1 GLN A 343 31.480 48.320 29.070 1.00 0.00 O ATOM 493 NE2 GLN A 343 30.590 50.290 29.320 1.00 0.00 N ATOM 0 H GLN A 343 29.577 48.295 24.228 1.00 0.00 H new ATOM 0 HA GLN A 343 29.668 47.546 27.040 1.00 0.00 H new ATOM 0 HB2 GLN A 343 29.928 50.010 25.365 1.00 0.00 H new ATOM 0 HB3 GLN A 343 29.158 50.260 26.919 1.00 0.00 H new ATOM 0 HG2 GLN A 343 31.819 48.815 26.599 1.00 0.00 H new ATOM 0 HG3 GLN A 343 31.698 50.542 26.868 1.00 0.00 H new ATOM 0 HE21 GLN A 343 30.270 51.167 28.909 1.00 0.00 H new ATOM 0 HE22 GLN A 343 30.508 50.138 30.325 1.00 0.00 H new ATOM 502 N GLN A 344 26.850 48.530 25.650 1.00 0.00 N ATOM 503 CA GLN A 344 25.390 48.680 25.870 1.00 0.00 C ATOM 504 C GLN A 344 24.510 48.070 24.760 1.00 0.00 C ATOM 505 O GLN A 344 23.290 48.030 24.930 1.00 0.00 O ATOM 506 CB GLN A 344 25.040 50.170 26.070 1.00 0.00 C ATOM 507 CG GLN A 344 25.510 50.780 27.400 1.00 0.00 C ATOM 508 CD GLN A 344 24.770 50.220 28.610 1.00 0.00 C ATOM 509 OE1 GLN A 344 23.700 50.680 28.980 1.00 0.00 O ATOM 510 NE2 GLN A 344 25.300 49.230 29.290 1.00 0.00 N ATOM 0 H GLN A 344 27.131 48.678 24.681 1.00 0.00 H new ATOM 0 HA GLN A 344 25.163 48.109 26.770 1.00 0.00 H new ATOM 0 HB2 GLN A 344 25.477 50.742 25.252 1.00 0.00 H new ATOM 0 HB3 GLN A 344 23.959 50.286 25.998 1.00 0.00 H new ATOM 0 HG2 GLN A 344 26.578 50.598 27.519 1.00 0.00 H new ATOM 0 HG3 GLN A 344 25.373 51.861 27.366 1.00 0.00 H new ATOM 0 HE21 GLN A 344 26.192 48.831 28.998 1.00 0.00 H new ATOM 0 HE22 GLN A 344 24.819 48.860 30.110 1.00 0.00 H new ATOM 519 N ASN A 345 25.080 47.600 23.650 1.00 0.00 N ATOM 520 CA ASN A 345 24.320 47.060 22.510 1.00 0.00 C ATOM 521 C ASN A 345 24.560 45.550 22.280 1.00 0.00 C ATOM 522 O ASN A 345 23.690 44.890 21.700 1.00 0.00 O ATOM 523 CB ASN A 345 24.640 47.890 21.260 1.00 0.00 C ATOM 524 CG ASN A 345 23.430 48.110 20.360 1.00 0.00 C ATOM 525 OD1 ASN A 345 23.190 49.200 19.880 1.00 0.00 O ATOM 526 ND2 ASN A 345 22.620 47.100 20.120 1.00 0.00 N ATOM 0 H ASN A 345 26.090 47.581 23.511 1.00 0.00 H new ATOM 0 HA ASN A 345 23.258 47.143 22.739 1.00 0.00 H new ATOM 0 HB2 ASN A 345 25.038 48.858 21.566 1.00 0.00 H new ATOM 0 HB3 ASN A 345 25.423 47.390 20.690 1.00 0.00 H new ATOM 0 HD21 ASN A 345 21.796 47.235 19.534 1.00 0.00 H new ATOM 0 HD22 ASN A 345 22.816 46.183 20.520 1.00 0.00 H new