USER MOD reduce.3.24.130724 H: found=0, std=0, add=470, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 466 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 39 HIS :FLIP no HD1:sc= -0.562 F(o=-2.3!,f=-0.56) USER MOD Set 1.2: A 40 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 33 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 36 GLN : amide:sc= -0.974 K(o=-0.97,f=-4!) USER MOD Single : A 1 GLY N :NH3+ -142:sc= 0.00174 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.0043 USER MOD Single : A 16 GLN : amide:sc= -0.0341 X(o=-0.034,f=0) USER MOD Single : A 18 GLN : amide:sc= -6.4! C(o=-6.4!,f=-9.9!) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ -165:sc= -3.43! (180deg=-4.1!) USER MOD Single : A 24 GLN : amide:sc= -0.6 K(o=-0.6,f=-2.3!) USER MOD Single : A 26 GLN : amide:sc= -0.0377 K(o=-0.038,f=-1.1) USER MOD Single : A 29 THR OG1 : rot -90:sc= 0.00674! USER MOD Single : A 34 MET CE :methyl 143:sc= -2.26 (180deg=-4.45!) USER MOD Single : A 37 CYS SG : rot 121:sc= -2.78 USER MOD Single : A 43 GLN : amide:sc=-0.00421 X(o=-0.0042,f=-0.098) USER MOD Single : A 44 HIS : no HD1:sc= -5.36! C(o=-5.4!,f=-14!) USER MOD Single : A 45 ASN : amide:sc= -0.107 K(o=-0.11,f=-1.2!) USER MOD Single : A 47 ASN : amide:sc= 0 X(o=0,f=0.056) USER MOD Single : A 53 GLN : amide:sc= -0.0117 X(o=-0.012,f=-0.013) USER MOD Single : A 57 ASN :FLIP amide:sc= -0.0893 F(o=-1.3,f=-0.089) USER MOD Single : A 59 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 SER OG : rot 180:sc= 0 USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 66 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -4.982 -2.559 20.541 1.00 0.00 N ATOM 2 CA GLY A 1 -5.922 -1.460 20.677 1.00 0.00 C ATOM 3 C GLY A 1 -5.192 -0.149 20.978 1.00 0.00 C ATOM 4 O GLY A 1 -4.206 0.182 20.321 1.00 0.00 O ATOM 0 H1 GLY A 1 -5.299 -3.195 19.782 1.00 0.00 H new ATOM 0 H2 GLY A 1 -4.041 -2.184 20.308 1.00 0.00 H new ATOM 0 H3 GLY A 1 -4.932 -3.086 21.436 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.501 -1.356 19.759 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.629 -1.679 21.477 1.00 0.00 H new ATOM 8 N SER A 2 -5.706 0.563 21.971 1.00 0.00 N ATOM 9 CA SER A 2 -5.115 1.830 22.366 1.00 0.00 C ATOM 10 C SER A 2 -4.751 2.647 21.126 1.00 0.00 C ATOM 11 O SER A 2 -3.611 2.606 20.663 1.00 0.00 O ATOM 12 CB SER A 2 -3.879 1.613 23.241 1.00 0.00 C ATOM 13 OG SER A 2 -4.017 2.223 24.521 1.00 0.00 O ATOM 0 H SER A 2 -6.525 0.286 22.513 1.00 0.00 H new ATOM 0 HA SER A 2 -5.850 2.381 22.953 1.00 0.00 H new ATOM 0 HB2 SER A 2 -3.706 0.544 23.366 1.00 0.00 H new ATOM 0 HB3 SER A 2 -3.002 2.021 22.738 1.00 0.00 H new ATOM 0 HG SER A 2 -3.208 2.060 25.050 1.00 0.00 H new ATOM 19 N SER A 3 -5.739 3.371 20.621 1.00 0.00 N ATOM 20 CA SER A 3 -5.537 4.197 19.443 1.00 0.00 C ATOM 21 C SER A 3 -6.738 5.123 19.240 1.00 0.00 C ATOM 22 O SER A 3 -7.870 4.753 19.546 1.00 0.00 O ATOM 23 CB SER A 3 -5.314 3.336 18.198 1.00 0.00 C ATOM 24 OG SER A 3 -4.460 3.974 17.253 1.00 0.00 O ATOM 0 H SER A 3 -6.683 3.403 21.007 1.00 0.00 H new ATOM 0 HA SER A 3 -4.643 4.801 19.599 1.00 0.00 H new ATOM 0 HB2 SER A 3 -4.880 2.380 18.491 1.00 0.00 H new ATOM 0 HB3 SER A 3 -6.274 3.120 17.730 1.00 0.00 H new ATOM 0 HG SER A 3 -4.341 3.392 16.474 1.00 0.00 H new ATOM 30 N GLY A 4 -6.449 6.309 18.726 1.00 0.00 N ATOM 31 CA GLY A 4 -7.492 7.291 18.478 1.00 0.00 C ATOM 32 C GLY A 4 -6.912 8.560 17.850 1.00 0.00 C ATOM 33 O GLY A 4 -5.720 8.835 17.984 1.00 0.00 O ATOM 0 H GLY A 4 -5.508 6.613 18.474 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -8.247 6.866 17.817 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -7.992 7.540 19.414 1.00 0.00 H new ATOM 37 N SER A 5 -7.781 9.299 17.177 1.00 0.00 N ATOM 38 CA SER A 5 -7.371 10.533 16.528 1.00 0.00 C ATOM 39 C SER A 5 -6.182 10.266 15.602 1.00 0.00 C ATOM 40 O SER A 5 -5.036 10.240 16.048 1.00 0.00 O ATOM 41 CB SER A 5 -7.010 11.604 17.559 1.00 0.00 C ATOM 42 OG SER A 5 -7.441 12.901 17.154 1.00 0.00 O ATOM 0 H SER A 5 -8.768 9.067 17.067 1.00 0.00 H new ATOM 0 HA SER A 5 -8.209 10.904 15.937 1.00 0.00 H new ATOM 0 HB2 SER A 5 -7.465 11.353 18.517 1.00 0.00 H new ATOM 0 HB3 SER A 5 -5.931 11.612 17.711 1.00 0.00 H new ATOM 0 HG SER A 5 -7.194 13.557 17.839 1.00 0.00 H new ATOM 48 N SER A 6 -6.496 10.073 14.329 1.00 0.00 N ATOM 49 CA SER A 6 -5.469 9.809 13.337 1.00 0.00 C ATOM 50 C SER A 6 -6.084 9.801 11.936 1.00 0.00 C ATOM 51 O SER A 6 -7.207 9.335 11.750 1.00 0.00 O ATOM 52 CB SER A 6 -4.763 8.480 13.614 1.00 0.00 C ATOM 53 OG SER A 6 -3.582 8.329 12.832 1.00 0.00 O ATOM 0 H SER A 6 -7.448 10.094 13.962 1.00 0.00 H new ATOM 0 HA SER A 6 -4.725 10.604 13.396 1.00 0.00 H new ATOM 0 HB2 SER A 6 -4.507 8.419 14.672 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.445 7.656 13.403 1.00 0.00 H new ATOM 0 HG SER A 6 -3.160 7.469 13.039 1.00 0.00 H new ATOM 59 N GLY A 7 -5.321 10.323 10.986 1.00 0.00 N ATOM 60 CA GLY A 7 -5.778 10.382 9.608 1.00 0.00 C ATOM 61 C GLY A 7 -5.647 11.800 9.048 1.00 0.00 C ATOM 62 O GLY A 7 -4.548 12.348 8.985 1.00 0.00 O ATOM 0 H GLY A 7 -4.390 10.709 11.144 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.196 9.691 8.998 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.818 10.059 9.552 1.00 0.00 H new ATOM 66 N ALA A 8 -6.785 12.353 8.654 1.00 0.00 N ATOM 67 CA ALA A 8 -6.812 13.697 8.101 1.00 0.00 C ATOM 68 C ALA A 8 -6.057 13.711 6.770 1.00 0.00 C ATOM 69 O ALA A 8 -5.295 12.792 6.475 1.00 0.00 O ATOM 70 CB ALA A 8 -6.224 14.679 9.116 1.00 0.00 C ATOM 0 H ALA A 8 -7.695 11.895 8.707 1.00 0.00 H new ATOM 0 HA ALA A 8 -7.837 14.010 7.902 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -6.244 15.687 8.701 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -6.814 14.652 10.032 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -5.194 14.399 9.339 1.00 0.00 H new ATOM 76 N PRO A 9 -6.301 14.792 5.983 1.00 0.00 N ATOM 77 CA PRO A 9 -5.652 14.938 4.691 1.00 0.00 C ATOM 78 C PRO A 9 -4.187 15.346 4.856 1.00 0.00 C ATOM 79 O PRO A 9 -3.823 16.490 4.587 1.00 0.00 O ATOM 80 CB PRO A 9 -6.478 15.978 3.951 1.00 0.00 C ATOM 81 CG PRO A 9 -7.275 16.712 5.017 1.00 0.00 C ATOM 82 CD PRO A 9 -7.197 15.900 6.300 1.00 0.00 C ATOM 0 HA PRO A 9 -5.617 14.004 4.130 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -5.837 16.666 3.400 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -7.139 15.507 3.224 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -6.872 17.713 5.174 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -8.312 16.832 4.703 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -6.810 16.499 7.125 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -8.181 15.540 6.601 1.00 0.00 H new ATOM 90 N GLU A 10 -3.385 14.388 5.297 1.00 0.00 N ATOM 91 CA GLU A 10 -1.968 14.633 5.501 1.00 0.00 C ATOM 92 C GLU A 10 -1.155 14.040 4.348 1.00 0.00 C ATOM 93 O GLU A 10 -1.422 12.924 3.905 1.00 0.00 O ATOM 94 CB GLU A 10 -1.502 14.070 6.845 1.00 0.00 C ATOM 95 CG GLU A 10 -1.881 12.594 6.983 1.00 0.00 C ATOM 96 CD GLU A 10 -0.778 11.810 7.697 1.00 0.00 C ATOM 97 OE1 GLU A 10 0.155 11.372 6.991 1.00 0.00 O ATOM 98 OE2 GLU A 10 -0.894 11.666 8.934 1.00 0.00 O ATOM 0 H GLU A 10 -3.690 13.440 5.519 1.00 0.00 H new ATOM 0 HA GLU A 10 -1.805 15.711 5.519 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -0.421 14.181 6.935 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -1.950 14.642 7.658 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -2.814 12.505 7.539 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -2.056 12.166 5.996 1.00 0.00 H new ATOM 105 N GLU A 11 -0.180 14.814 3.894 1.00 0.00 N ATOM 106 CA GLU A 11 0.673 14.379 2.801 1.00 0.00 C ATOM 107 C GLU A 11 2.045 15.049 2.900 1.00 0.00 C ATOM 108 O GLU A 11 2.470 15.742 1.977 1.00 0.00 O ATOM 109 CB GLU A 11 0.019 14.666 1.448 1.00 0.00 C ATOM 110 CG GLU A 11 -0.148 16.171 1.228 1.00 0.00 C ATOM 111 CD GLU A 11 -1.417 16.471 0.429 1.00 0.00 C ATOM 112 OE1 GLU A 11 -2.506 16.145 0.949 1.00 0.00 O ATOM 113 OE2 GLU A 11 -1.271 17.020 -0.685 1.00 0.00 O ATOM 0 H GLU A 11 0.038 15.740 4.263 1.00 0.00 H new ATOM 0 HA GLU A 11 0.810 13.301 2.880 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.628 14.243 0.649 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.954 14.178 1.400 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -0.191 16.680 2.191 1.00 0.00 H new ATOM 0 HG3 GLU A 11 0.720 16.563 0.699 1.00 0.00 H new ATOM 120 N ARG A 12 2.701 14.818 4.028 1.00 0.00 N ATOM 121 CA ARG A 12 4.016 15.390 4.260 1.00 0.00 C ATOM 122 C ARG A 12 5.005 14.298 4.674 1.00 0.00 C ATOM 123 O ARG A 12 5.261 14.106 5.862 1.00 0.00 O ATOM 124 CB ARG A 12 3.966 16.463 5.349 1.00 0.00 C ATOM 125 CG ARG A 12 3.752 17.851 4.743 1.00 0.00 C ATOM 126 CD ARG A 12 4.047 18.949 5.767 1.00 0.00 C ATOM 127 NE ARG A 12 4.991 19.934 5.195 1.00 0.00 N ATOM 128 CZ ARG A 12 5.663 20.840 5.920 1.00 0.00 C ATOM 129 NH1 ARG A 12 5.498 20.890 7.249 1.00 0.00 N ATOM 130 NH2 ARG A 12 6.499 21.695 5.315 1.00 0.00 N ATOM 0 H ARG A 12 2.346 14.242 4.791 1.00 0.00 H new ATOM 0 HA ARG A 12 4.346 15.850 3.328 1.00 0.00 H new ATOM 0 HB2 ARG A 12 3.160 16.239 6.048 1.00 0.00 H new ATOM 0 HB3 ARG A 12 4.895 16.451 5.919 1.00 0.00 H new ATOM 0 HG2 ARG A 12 4.399 17.976 3.874 1.00 0.00 H new ATOM 0 HG3 ARG A 12 2.724 17.944 4.391 1.00 0.00 H new ATOM 0 HD2 ARG A 12 3.121 19.446 6.056 1.00 0.00 H new ATOM 0 HD3 ARG A 12 4.470 18.511 6.671 1.00 0.00 H new ATOM 0 HE ARG A 12 5.140 19.923 4.186 1.00 0.00 H new ATOM 0 HH11 ARG A 12 4.861 20.239 7.709 1.00 0.00 H new ATOM 0 HH12 ARG A 12 6.009 21.579 7.801 1.00 0.00 H new ATOM 0 HH21 ARG A 12 6.624 21.656 4.303 1.00 0.00 H new ATOM 0 HH22 ARG A 12 7.010 22.384 5.866 1.00 0.00 H new ATOM 144 N ASP A 13 5.533 13.612 3.671 1.00 0.00 N ATOM 145 CA ASP A 13 6.488 12.544 3.917 1.00 0.00 C ATOM 146 C ASP A 13 5.845 11.489 4.819 1.00 0.00 C ATOM 147 O ASP A 13 4.790 11.726 5.404 1.00 0.00 O ATOM 148 CB ASP A 13 7.737 13.074 4.624 1.00 0.00 C ATOM 149 CG ASP A 13 9.061 12.510 4.106 1.00 0.00 C ATOM 150 OD1 ASP A 13 9.591 13.101 3.140 1.00 0.00 O ATOM 151 OD2 ASP A 13 9.514 11.500 4.687 1.00 0.00 O ATOM 0 H ASP A 13 5.318 13.774 2.687 1.00 0.00 H new ATOM 0 HA ASP A 13 6.772 12.117 2.955 1.00 0.00 H new ATOM 0 HB2 ASP A 13 7.759 14.159 4.526 1.00 0.00 H new ATOM 0 HB3 ASP A 13 7.656 12.851 5.688 1.00 0.00 H new ATOM 156 N LEU A 14 6.509 10.345 4.903 1.00 0.00 N ATOM 157 CA LEU A 14 6.016 9.252 5.724 1.00 0.00 C ATOM 158 C LEU A 14 6.966 9.037 6.904 1.00 0.00 C ATOM 159 O LEU A 14 8.130 9.432 6.848 1.00 0.00 O ATOM 160 CB LEU A 14 5.798 7.999 4.874 1.00 0.00 C ATOM 161 CG LEU A 14 4.828 8.146 3.700 1.00 0.00 C ATOM 162 CD1 LEU A 14 4.833 6.891 2.824 1.00 0.00 C ATOM 163 CD2 LEU A 14 3.422 8.497 4.190 1.00 0.00 C ATOM 0 H LEU A 14 7.384 10.152 4.416 1.00 0.00 H new ATOM 0 HA LEU A 14 5.040 9.500 6.141 1.00 0.00 H new ATOM 0 HB2 LEU A 14 6.763 7.676 4.484 1.00 0.00 H new ATOM 0 HB3 LEU A 14 5.434 7.203 5.523 1.00 0.00 H new ATOM 0 HG LEU A 14 5.168 8.974 3.078 1.00 0.00 H new ATOM 0 HD11 LEU A 14 4.135 7.022 1.997 1.00 0.00 H new ATOM 0 HD12 LEU A 14 5.836 6.726 2.430 1.00 0.00 H new ATOM 0 HD13 LEU A 14 4.532 6.030 3.420 1.00 0.00 H new ATOM 0 HD21 LEU A 14 2.753 8.596 3.335 1.00 0.00 H new ATOM 0 HD22 LEU A 14 3.058 7.707 4.847 1.00 0.00 H new ATOM 0 HD23 LEU A 14 3.452 9.439 4.738 1.00 0.00 H new ATOM 175 N THR A 15 6.435 8.413 7.944 1.00 0.00 N ATOM 176 CA THR A 15 7.222 8.141 9.135 1.00 0.00 C ATOM 177 C THR A 15 7.723 6.695 9.125 1.00 0.00 C ATOM 178 O THR A 15 7.128 5.833 8.480 1.00 0.00 O ATOM 179 CB THR A 15 6.363 8.476 10.356 1.00 0.00 C ATOM 180 OG1 THR A 15 5.242 7.604 10.243 1.00 0.00 O ATOM 181 CG2 THR A 15 5.754 9.878 10.276 1.00 0.00 C ATOM 0 H THR A 15 5.469 8.088 7.987 1.00 0.00 H new ATOM 0 HA THR A 15 8.117 8.763 9.167 1.00 0.00 H new ATOM 0 HB THR A 15 6.968 8.394 11.259 1.00 0.00 H new ATOM 0 HG1 THR A 15 4.634 7.754 10.997 1.00 0.00 H new ATOM 0 HG21 THR A 15 5.154 10.065 11.167 1.00 0.00 H new ATOM 0 HG22 THR A 15 6.552 10.618 10.213 1.00 0.00 H new ATOM 0 HG23 THR A 15 5.122 9.950 9.391 1.00 0.00 H new ATOM 189 N GLN A 16 8.813 6.475 9.845 1.00 0.00 N ATOM 190 CA GLN A 16 9.402 5.150 9.927 1.00 0.00 C ATOM 191 C GLN A 16 8.305 4.086 10.007 1.00 0.00 C ATOM 192 O GLN A 16 8.198 3.232 9.128 1.00 0.00 O ATOM 193 CB GLN A 16 10.355 5.045 11.119 1.00 0.00 C ATOM 194 CG GLN A 16 11.802 4.876 10.651 1.00 0.00 C ATOM 195 CD GLN A 16 12.488 6.234 10.490 1.00 0.00 C ATOM 196 OE1 GLN A 16 13.309 6.643 11.294 1.00 0.00 O ATOM 197 NE2 GLN A 16 12.106 6.907 9.408 1.00 0.00 N ATOM 0 H GLN A 16 9.304 7.193 10.377 1.00 0.00 H new ATOM 0 HA GLN A 16 9.985 4.977 9.022 1.00 0.00 H new ATOM 0 HB2 GLN A 16 10.271 5.939 11.736 1.00 0.00 H new ATOM 0 HB3 GLN A 16 10.070 4.199 11.744 1.00 0.00 H new ATOM 0 HG2 GLN A 16 12.352 4.270 11.370 1.00 0.00 H new ATOM 0 HG3 GLN A 16 11.821 4.340 9.702 1.00 0.00 H new ATOM 0 HE21 GLN A 16 11.413 6.506 8.776 1.00 0.00 H new ATOM 0 HE22 GLN A 16 12.506 7.824 9.210 1.00 0.00 H new ATOM 206 N GLU A 17 7.517 4.173 11.069 1.00 0.00 N ATOM 207 CA GLU A 17 6.432 3.228 11.275 1.00 0.00 C ATOM 208 C GLU A 17 5.647 3.031 9.977 1.00 0.00 C ATOM 209 O GLU A 17 5.581 1.921 9.449 1.00 0.00 O ATOM 210 CB GLU A 17 5.512 3.688 12.407 1.00 0.00 C ATOM 211 CG GLU A 17 4.386 2.680 12.643 1.00 0.00 C ATOM 212 CD GLU A 17 3.023 3.375 12.668 1.00 0.00 C ATOM 213 OE1 GLU A 17 2.624 3.802 13.773 1.00 0.00 O ATOM 214 OE2 GLU A 17 2.412 3.465 11.581 1.00 0.00 O ATOM 0 H GLU A 17 7.608 4.883 11.796 1.00 0.00 H new ATOM 0 HA GLU A 17 6.861 2.270 11.567 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.090 3.813 13.322 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.088 4.662 12.162 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.399 1.925 11.857 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.550 2.160 13.587 1.00 0.00 H new ATOM 221 N GLN A 18 5.070 4.124 9.499 1.00 0.00 N ATOM 222 CA GLN A 18 4.292 4.085 8.273 1.00 0.00 C ATOM 223 C GLN A 18 5.047 3.311 7.189 1.00 0.00 C ATOM 224 O GLN A 18 4.586 2.265 6.733 1.00 0.00 O ATOM 225 CB GLN A 18 3.946 5.497 7.797 1.00 0.00 C ATOM 226 CG GLN A 18 2.810 6.093 8.631 1.00 0.00 C ATOM 227 CD GLN A 18 1.454 5.549 8.178 1.00 0.00 C ATOM 228 OE1 GLN A 18 1.246 4.354 8.052 1.00 0.00 O ATOM 229 NE2 GLN A 18 0.545 6.491 7.941 1.00 0.00 N ATOM 0 H GLN A 18 5.126 5.042 9.939 1.00 0.00 H new ATOM 0 HA GLN A 18 3.355 3.566 8.477 1.00 0.00 H new ATOM 0 HB2 GLN A 18 4.827 6.135 7.868 1.00 0.00 H new ATOM 0 HB3 GLN A 18 3.656 5.470 6.747 1.00 0.00 H new ATOM 0 HG2 GLN A 18 2.966 5.860 9.684 1.00 0.00 H new ATOM 0 HG3 GLN A 18 2.819 7.179 8.541 1.00 0.00 H new ATOM 0 HE21 GLN A 18 0.785 7.474 8.066 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -0.392 6.230 7.634 1.00 0.00 H new ATOM 238 N THR A 19 6.194 3.854 6.809 1.00 0.00 N ATOM 239 CA THR A 19 7.016 3.228 5.789 1.00 0.00 C ATOM 240 C THR A 19 7.051 1.711 5.987 1.00 0.00 C ATOM 241 O THR A 19 6.614 0.958 5.119 1.00 0.00 O ATOM 242 CB THR A 19 8.401 3.878 5.832 1.00 0.00 C ATOM 243 OG1 THR A 19 8.217 5.130 5.178 1.00 0.00 O ATOM 244 CG2 THR A 19 9.419 3.146 4.957 1.00 0.00 C ATOM 0 H THR A 19 6.573 4.721 7.190 1.00 0.00 H new ATOM 0 HA THR A 19 6.598 3.385 4.795 1.00 0.00 H new ATOM 0 HB THR A 19 8.759 3.902 6.861 1.00 0.00 H new ATOM 0 HG1 THR A 19 9.066 5.619 5.163 1.00 0.00 H new ATOM 0 HG21 THR A 19 10.384 3.648 5.024 1.00 0.00 H new ATOM 0 HG22 THR A 19 9.521 2.117 5.301 1.00 0.00 H new ATOM 0 HG23 THR A 19 9.079 3.150 3.922 1.00 0.00 H new ATOM 252 N GLU A 20 7.574 1.309 7.136 1.00 0.00 N ATOM 253 CA GLU A 20 7.670 -0.104 7.460 1.00 0.00 C ATOM 254 C GLU A 20 6.407 -0.840 7.010 1.00 0.00 C ATOM 255 O GLU A 20 6.472 -1.737 6.172 1.00 0.00 O ATOM 256 CB GLU A 20 7.920 -0.308 8.956 1.00 0.00 C ATOM 257 CG GLU A 20 9.196 -1.118 9.194 1.00 0.00 C ATOM 258 CD GLU A 20 9.507 -1.225 10.688 1.00 0.00 C ATOM 259 OE1 GLU A 20 9.003 -2.188 11.305 1.00 0.00 O ATOM 260 OE2 GLU A 20 10.243 -0.342 11.179 1.00 0.00 O ATOM 0 H GLU A 20 7.936 1.937 7.854 1.00 0.00 H new ATOM 0 HA GLU A 20 8.521 -0.522 6.922 1.00 0.00 H new ATOM 0 HB2 GLU A 20 8.002 0.660 9.450 1.00 0.00 H new ATOM 0 HB3 GLU A 20 7.070 -0.823 9.403 1.00 0.00 H new ATOM 0 HG2 GLU A 20 9.082 -2.116 8.770 1.00 0.00 H new ATOM 0 HG3 GLU A 20 10.032 -0.646 8.678 1.00 0.00 H new ATOM 267 N LYS A 21 5.286 -0.432 7.588 1.00 0.00 N ATOM 268 CA LYS A 21 4.009 -1.042 7.257 1.00 0.00 C ATOM 269 C LYS A 21 3.944 -1.292 5.749 1.00 0.00 C ATOM 270 O LYS A 21 3.638 -2.400 5.312 1.00 0.00 O ATOM 271 CB LYS A 21 2.855 -0.190 7.789 1.00 0.00 C ATOM 272 CG LYS A 21 2.195 -0.855 8.999 1.00 0.00 C ATOM 273 CD LYS A 21 0.741 -0.405 9.147 1.00 0.00 C ATOM 274 CE LYS A 21 -0.026 -1.331 10.093 1.00 0.00 C ATOM 275 NZ LYS A 21 -0.131 -2.690 9.516 1.00 0.00 N ATOM 0 H LYS A 21 5.236 0.313 8.283 1.00 0.00 H new ATOM 0 HA LYS A 21 3.911 -2.011 7.746 1.00 0.00 H new ATOM 0 HB2 LYS A 21 3.225 0.796 8.069 1.00 0.00 H new ATOM 0 HB3 LYS A 21 2.115 -0.042 7.002 1.00 0.00 H new ATOM 0 HG2 LYS A 21 2.235 -1.939 8.889 1.00 0.00 H new ATOM 0 HG3 LYS A 21 2.750 -0.606 9.903 1.00 0.00 H new ATOM 0 HD2 LYS A 21 0.710 0.616 9.527 1.00 0.00 H new ATOM 0 HD3 LYS A 21 0.258 -0.396 8.170 1.00 0.00 H new ATOM 0 HE2 LYS A 21 0.481 -1.377 11.057 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -1.023 -0.929 10.276 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -0.855 -3.231 10.031 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -0.398 -2.622 8.513 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 0.786 -3.174 9.598 1.00 0.00 H new ATOM 289 N LEU A 22 4.237 -0.243 4.994 1.00 0.00 N ATOM 290 CA LEU A 22 4.216 -0.335 3.544 1.00 0.00 C ATOM 291 C LEU A 22 5.021 -1.559 3.103 1.00 0.00 C ATOM 292 O LEU A 22 4.485 -2.459 2.457 1.00 0.00 O ATOM 293 CB LEU A 22 4.696 0.976 2.917 1.00 0.00 C ATOM 294 CG LEU A 22 3.659 1.747 2.099 1.00 0.00 C ATOM 295 CD1 LEU A 22 4.286 2.977 1.439 1.00 0.00 C ATOM 296 CD2 LEU A 22 2.977 0.835 1.078 1.00 0.00 C ATOM 0 H LEU A 22 4.490 0.675 5.359 1.00 0.00 H new ATOM 0 HA LEU A 22 3.196 -0.478 3.186 1.00 0.00 H new ATOM 0 HB2 LEU A 22 5.057 1.626 3.714 1.00 0.00 H new ATOM 0 HB3 LEU A 22 5.548 0.757 2.273 1.00 0.00 H new ATOM 0 HG LEU A 22 2.885 2.104 2.779 1.00 0.00 H new ATOM 0 HD11 LEU A 22 3.527 3.507 0.863 1.00 0.00 H new ATOM 0 HD12 LEU A 22 4.686 3.638 2.208 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.091 2.663 0.775 1.00 0.00 H new ATOM 0 HD21 LEU A 22 2.244 1.408 0.510 1.00 0.00 H new ATOM 0 HD22 LEU A 22 3.725 0.427 0.398 1.00 0.00 H new ATOM 0 HD23 LEU A 22 2.475 0.019 1.597 1.00 0.00 H new ATOM 308 N LEU A 23 6.294 -1.554 3.469 1.00 0.00 N ATOM 309 CA LEU A 23 7.178 -2.652 3.120 1.00 0.00 C ATOM 310 C LEU A 23 6.426 -3.976 3.275 1.00 0.00 C ATOM 311 O LEU A 23 6.421 -4.802 2.364 1.00 0.00 O ATOM 312 CB LEU A 23 8.471 -2.580 3.935 1.00 0.00 C ATOM 313 CG LEU A 23 9.027 -1.177 4.188 1.00 0.00 C ATOM 314 CD1 LEU A 23 10.445 -1.244 4.757 1.00 0.00 C ATOM 315 CD2 LEU A 23 8.958 -0.324 2.920 1.00 0.00 C ATOM 0 H LEU A 23 6.735 -0.806 4.004 1.00 0.00 H new ATOM 0 HA LEU A 23 7.483 -2.578 2.076 1.00 0.00 H new ATOM 0 HB2 LEU A 23 8.297 -3.060 4.898 1.00 0.00 H new ATOM 0 HB3 LEU A 23 9.234 -3.165 3.421 1.00 0.00 H new ATOM 0 HG LEU A 23 8.402 -0.691 4.938 1.00 0.00 H new ATOM 0 HD11 LEU A 23 10.817 -0.234 4.928 1.00 0.00 H new ATOM 0 HD12 LEU A 23 10.433 -1.790 5.700 1.00 0.00 H new ATOM 0 HD13 LEU A 23 11.097 -1.756 4.049 1.00 0.00 H new ATOM 0 HD21 LEU A 23 9.359 0.668 3.127 1.00 0.00 H new ATOM 0 HD22 LEU A 23 9.545 -0.796 2.132 1.00 0.00 H new ATOM 0 HD23 LEU A 23 7.921 -0.236 2.597 1.00 0.00 H new ATOM 327 N GLN A 24 5.809 -4.136 4.437 1.00 0.00 N ATOM 328 CA GLN A 24 5.055 -5.344 4.724 1.00 0.00 C ATOM 329 C GLN A 24 4.043 -5.616 3.609 1.00 0.00 C ATOM 330 O GLN A 24 4.177 -6.587 2.867 1.00 0.00 O ATOM 331 CB GLN A 24 4.361 -5.248 6.084 1.00 0.00 C ATOM 332 CG GLN A 24 5.038 -6.158 7.111 1.00 0.00 C ATOM 333 CD GLN A 24 4.147 -7.352 7.457 1.00 0.00 C ATOM 334 OE1 GLN A 24 2.931 -7.266 7.480 1.00 0.00 O ATOM 335 NE2 GLN A 24 4.819 -8.468 7.725 1.00 0.00 N ATOM 0 H GLN A 24 5.816 -3.449 5.191 1.00 0.00 H new ATOM 0 HA GLN A 24 5.751 -6.181 4.768 1.00 0.00 H new ATOM 0 HB2 GLN A 24 4.384 -4.217 6.436 1.00 0.00 H new ATOM 0 HB3 GLN A 24 3.312 -5.527 5.981 1.00 0.00 H new ATOM 0 HG2 GLN A 24 5.990 -6.513 6.716 1.00 0.00 H new ATOM 0 HG3 GLN A 24 5.259 -5.591 8.015 1.00 0.00 H new ATOM 0 HE21 GLN A 24 5.838 -8.471 7.688 1.00 0.00 H new ATOM 0 HE22 GLN A 24 4.315 -9.321 7.968 1.00 0.00 H new ATOM 344 N PHE A 25 3.052 -4.740 3.527 1.00 0.00 N ATOM 345 CA PHE A 25 2.018 -4.873 2.515 1.00 0.00 C ATOM 346 C PHE A 25 2.628 -5.155 1.141 1.00 0.00 C ATOM 347 O PHE A 25 2.326 -6.174 0.522 1.00 0.00 O ATOM 348 CB PHE A 25 1.269 -3.539 2.463 1.00 0.00 C ATOM 349 CG PHE A 25 0.002 -3.570 1.607 1.00 0.00 C ATOM 350 CD1 PHE A 25 -1.090 -4.262 2.032 1.00 0.00 C ATOM 351 CD2 PHE A 25 -0.034 -2.906 0.420 1.00 0.00 C ATOM 352 CE1 PHE A 25 -2.266 -4.291 1.237 1.00 0.00 C ATOM 353 CE2 PHE A 25 -1.210 -2.935 -0.375 1.00 0.00 C ATOM 354 CZ PHE A 25 -2.301 -3.627 0.050 1.00 0.00 C ATOM 0 H PHE A 25 2.943 -3.936 4.145 1.00 0.00 H new ATOM 0 HA PHE A 25 1.357 -5.702 2.766 1.00 0.00 H new ATOM 0 HB2 PHE A 25 1.002 -3.244 3.478 1.00 0.00 H new ATOM 0 HB3 PHE A 25 1.939 -2.773 2.074 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -1.062 -4.789 2.974 1.00 0.00 H new ATOM 0 HD2 PHE A 25 0.832 -2.357 0.082 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -3.133 -4.840 1.574 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -1.238 -2.408 -1.317 1.00 0.00 H new ATOM 0 HZ PHE A 25 -3.195 -3.649 -0.555 1.00 0.00 H new ATOM 364 N GLN A 26 3.475 -4.235 0.704 1.00 0.00 N ATOM 365 CA GLN A 26 4.130 -4.373 -0.585 1.00 0.00 C ATOM 366 C GLN A 26 4.584 -5.818 -0.799 1.00 0.00 C ATOM 367 O GLN A 26 4.193 -6.458 -1.774 1.00 0.00 O ATOM 368 CB GLN A 26 5.308 -3.404 -0.708 1.00 0.00 C ATOM 369 CG GLN A 26 5.252 -2.637 -2.031 1.00 0.00 C ATOM 370 CD GLN A 26 6.652 -2.207 -2.475 1.00 0.00 C ATOM 371 OE1 GLN A 26 7.609 -2.242 -1.719 1.00 0.00 O ATOM 372 NE2 GLN A 26 6.717 -1.801 -3.739 1.00 0.00 N ATOM 0 H GLN A 26 3.723 -3.391 1.220 1.00 0.00 H new ATOM 0 HA GLN A 26 3.411 -4.120 -1.364 1.00 0.00 H new ATOM 0 HB2 GLN A 26 5.294 -2.701 0.125 1.00 0.00 H new ATOM 0 HB3 GLN A 26 6.246 -3.956 -0.643 1.00 0.00 H new ATOM 0 HG2 GLN A 26 4.799 -3.263 -2.800 1.00 0.00 H new ATOM 0 HG3 GLN A 26 4.616 -1.759 -1.920 1.00 0.00 H new ATOM 0 HE21 GLN A 26 5.877 -1.797 -4.317 1.00 0.00 H new ATOM 0 HE22 GLN A 26 7.607 -1.494 -4.131 1.00 0.00 H new ATOM 381 N ASP A 27 5.402 -6.291 0.130 1.00 0.00 N ATOM 382 CA ASP A 27 5.913 -7.649 0.056 1.00 0.00 C ATOM 383 C ASP A 27 4.740 -8.627 -0.033 1.00 0.00 C ATOM 384 O ASP A 27 4.656 -9.419 -0.971 1.00 0.00 O ATOM 385 CB ASP A 27 6.727 -8.000 1.302 1.00 0.00 C ATOM 386 CG ASP A 27 7.930 -8.913 1.054 1.00 0.00 C ATOM 387 OD1 ASP A 27 8.459 -8.859 -0.078 1.00 0.00 O ATOM 388 OD2 ASP A 27 8.293 -9.643 2.000 1.00 0.00 O ATOM 0 H ASP A 27 5.723 -5.758 0.938 1.00 0.00 H new ATOM 0 HA ASP A 27 6.552 -7.721 -0.824 1.00 0.00 H new ATOM 0 HB2 ASP A 27 7.080 -7.076 1.759 1.00 0.00 H new ATOM 0 HB3 ASP A 27 6.068 -8.481 2.024 1.00 0.00 H new ATOM 393 N LEU A 28 3.862 -8.540 0.955 1.00 0.00 N ATOM 394 CA LEU A 28 2.697 -9.407 1.001 1.00 0.00 C ATOM 395 C LEU A 28 1.975 -9.355 -0.347 1.00 0.00 C ATOM 396 O LEU A 28 1.964 -10.337 -1.088 1.00 0.00 O ATOM 397 CB LEU A 28 1.805 -9.045 2.190 1.00 0.00 C ATOM 398 CG LEU A 28 2.364 -9.382 3.574 1.00 0.00 C ATOM 399 CD1 LEU A 28 2.056 -8.268 4.576 1.00 0.00 C ATOM 400 CD2 LEU A 28 1.854 -10.742 4.055 1.00 0.00 C ATOM 0 H LEU A 28 3.934 -7.882 1.731 1.00 0.00 H new ATOM 0 HA LEU A 28 2.999 -10.442 1.163 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.601 -7.975 2.153 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.850 -9.556 2.071 1.00 0.00 H new ATOM 0 HG LEU A 28 3.449 -9.454 3.496 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.464 -8.533 5.551 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.507 -7.336 4.234 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.977 -8.140 4.657 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.266 -10.957 5.041 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.766 -10.723 4.113 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.166 -11.516 3.354 1.00 0.00 H new ATOM 412 N THR A 29 1.390 -8.199 -0.625 1.00 0.00 N ATOM 413 CA THR A 29 0.668 -8.006 -1.871 1.00 0.00 C ATOM 414 C THR A 29 1.551 -8.381 -3.063 1.00 0.00 C ATOM 415 O THR A 29 1.318 -9.395 -3.718 1.00 0.00 O ATOM 416 CB THR A 29 0.174 -6.558 -1.912 1.00 0.00 C ATOM 417 OG1 THR A 29 1.337 -5.787 -1.623 1.00 0.00 O ATOM 418 CG2 THR A 29 -0.783 -6.233 -0.763 1.00 0.00 C ATOM 0 H THR A 29 1.401 -7.386 -0.008 1.00 0.00 H new ATOM 0 HA THR A 29 -0.200 -8.663 -1.931 1.00 0.00 H new ATOM 0 HB THR A 29 -0.324 -6.371 -2.863 1.00 0.00 H new ATOM 0 HG1 THR A 29 1.410 -5.655 -0.655 1.00 0.00 H new ATOM 0 HG21 THR A 29 -1.103 -5.194 -0.839 1.00 0.00 H new ATOM 0 HG22 THR A 29 -1.654 -6.886 -0.819 1.00 0.00 H new ATOM 0 HG23 THR A 29 -0.274 -6.387 0.189 1.00 0.00 H new ATOM 426 N GLY A 30 2.546 -7.541 -3.308 1.00 0.00 N ATOM 427 CA GLY A 30 3.465 -7.772 -4.410 1.00 0.00 C ATOM 428 C GLY A 30 3.313 -6.694 -5.485 1.00 0.00 C ATOM 429 O GLY A 30 3.878 -6.813 -6.571 1.00 0.00 O ATOM 0 H GLY A 30 2.736 -6.700 -2.763 1.00 0.00 H new ATOM 0 HA2 GLY A 30 4.490 -7.778 -4.039 1.00 0.00 H new ATOM 0 HA3 GLY A 30 3.278 -8.754 -4.845 1.00 0.00 H new ATOM 433 N ILE A 31 2.548 -5.668 -5.145 1.00 0.00 N ATOM 434 CA ILE A 31 2.314 -4.570 -6.068 1.00 0.00 C ATOM 435 C ILE A 31 3.623 -3.810 -6.291 1.00 0.00 C ATOM 436 O ILE A 31 4.282 -3.408 -5.333 1.00 0.00 O ATOM 437 CB ILE A 31 1.167 -3.688 -5.572 1.00 0.00 C ATOM 438 CG1 ILE A 31 -0.137 -4.483 -5.481 1.00 0.00 C ATOM 439 CG2 ILE A 31 1.018 -2.440 -6.445 1.00 0.00 C ATOM 440 CD1 ILE A 31 -0.994 -3.999 -4.309 1.00 0.00 C ATOM 0 H ILE A 31 2.082 -5.573 -4.243 1.00 0.00 H new ATOM 0 HA ILE A 31 1.996 -4.949 -7.039 1.00 0.00 H new ATOM 0 HB ILE A 31 1.408 -3.349 -4.564 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -0.695 -4.380 -6.411 1.00 0.00 H new ATOM 0 HG13 ILE A 31 0.087 -5.543 -5.359 1.00 0.00 H new ATOM 0 HG21 ILE A 31 0.196 -1.830 -6.071 1.00 0.00 H new ATOM 0 HG22 ILE A 31 1.942 -1.862 -6.414 1.00 0.00 H new ATOM 0 HG23 ILE A 31 0.810 -2.738 -7.473 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -1.915 -4.581 -4.267 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -0.442 -4.126 -3.378 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -1.236 -2.945 -4.446 1.00 0.00 H new ATOM 452 N GLU A 32 3.961 -3.636 -7.560 1.00 0.00 N ATOM 453 CA GLU A 32 5.179 -2.931 -7.921 1.00 0.00 C ATOM 454 C GLU A 32 5.016 -1.430 -7.676 1.00 0.00 C ATOM 455 O GLU A 32 5.947 -0.766 -7.224 1.00 0.00 O ATOM 456 CB GLU A 32 5.564 -3.211 -9.375 1.00 0.00 C ATOM 457 CG GLU A 32 4.512 -2.655 -10.337 1.00 0.00 C ATOM 458 CD GLU A 32 4.688 -3.242 -11.740 1.00 0.00 C ATOM 459 OE1 GLU A 32 4.822 -4.482 -11.823 1.00 0.00 O ATOM 460 OE2 GLU A 32 4.684 -2.437 -12.696 1.00 0.00 O ATOM 0 H GLU A 32 3.412 -3.971 -8.352 1.00 0.00 H new ATOM 0 HA GLU A 32 5.988 -3.296 -7.289 1.00 0.00 H new ATOM 0 HB2 GLU A 32 6.533 -2.762 -9.591 1.00 0.00 H new ATOM 0 HB3 GLU A 32 5.669 -4.285 -9.527 1.00 0.00 H new ATOM 0 HG2 GLU A 32 3.514 -2.887 -9.964 1.00 0.00 H new ATOM 0 HG3 GLU A 32 4.592 -1.569 -10.381 1.00 0.00 H new ATOM 467 N SER A 33 3.825 -0.938 -7.985 1.00 0.00 N ATOM 468 CA SER A 33 3.528 0.473 -7.804 1.00 0.00 C ATOM 469 C SER A 33 3.335 0.780 -6.318 1.00 0.00 C ATOM 470 O SER A 33 2.565 0.106 -5.636 1.00 0.00 O ATOM 471 CB SER A 33 2.284 0.880 -8.597 1.00 0.00 C ATOM 472 OG SER A 33 2.598 1.222 -9.944 1.00 0.00 O ATOM 0 H SER A 33 3.054 -1.491 -8.360 1.00 0.00 H new ATOM 0 HA SER A 33 4.371 1.052 -8.181 1.00 0.00 H new ATOM 0 HB2 SER A 33 1.565 0.061 -8.589 1.00 0.00 H new ATOM 0 HB3 SER A 33 1.805 1.729 -8.110 1.00 0.00 H new ATOM 0 HG SER A 33 1.778 1.474 -10.417 1.00 0.00 H new ATOM 478 N MET A 34 4.047 1.799 -5.860 1.00 0.00 N ATOM 479 CA MET A 34 3.963 2.204 -4.467 1.00 0.00 C ATOM 480 C MET A 34 2.619 2.872 -4.170 1.00 0.00 C ATOM 481 O MET A 34 1.934 2.502 -3.218 1.00 0.00 O ATOM 482 CB MET A 34 5.099 3.179 -4.150 1.00 0.00 C ATOM 483 CG MET A 34 5.462 3.132 -2.664 1.00 0.00 C ATOM 484 SD MET A 34 6.794 1.974 -2.398 1.00 0.00 S ATOM 485 CE MET A 34 6.177 1.119 -0.958 1.00 0.00 C ATOM 0 H MET A 34 4.685 2.356 -6.429 1.00 0.00 H new ATOM 0 HA MET A 34 4.051 1.314 -3.843 1.00 0.00 H new ATOM 0 HB2 MET A 34 5.974 2.931 -4.750 1.00 0.00 H new ATOM 0 HB3 MET A 34 4.802 4.191 -4.424 1.00 0.00 H new ATOM 0 HG2 MET A 34 5.757 4.124 -2.322 1.00 0.00 H new ATOM 0 HG3 MET A 34 4.591 2.839 -2.077 1.00 0.00 H new ATOM 0 HE1 MET A 34 6.439 0.063 -1.022 1.00 0.00 H new ATOM 0 HE2 MET A 34 6.622 1.550 -0.061 1.00 0.00 H new ATOM 0 HE3 MET A 34 5.093 1.222 -0.911 1.00 0.00 H new ATOM 495 N ASP A 35 2.281 3.845 -5.004 1.00 0.00 N ATOM 496 CA ASP A 35 1.031 4.568 -4.842 1.00 0.00 C ATOM 497 C ASP A 35 -0.110 3.568 -4.643 1.00 0.00 C ATOM 498 O ASP A 35 -0.951 3.748 -3.764 1.00 0.00 O ATOM 499 CB ASP A 35 0.714 5.405 -6.084 1.00 0.00 C ATOM 500 CG ASP A 35 1.512 6.705 -6.208 1.00 0.00 C ATOM 501 OD1 ASP A 35 2.685 6.694 -5.777 1.00 0.00 O ATOM 502 OD2 ASP A 35 0.930 7.680 -6.731 1.00 0.00 O ATOM 0 H ASP A 35 2.851 4.149 -5.793 1.00 0.00 H new ATOM 0 HA ASP A 35 1.132 5.226 -3.979 1.00 0.00 H new ATOM 0 HB2 ASP A 35 0.898 4.797 -6.970 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -0.349 5.648 -6.079 1.00 0.00 H new ATOM 507 N GLN A 36 -0.101 2.536 -5.473 1.00 0.00 N ATOM 508 CA GLN A 36 -1.124 1.507 -5.400 1.00 0.00 C ATOM 509 C GLN A 36 -1.137 0.871 -4.008 1.00 0.00 C ATOM 510 O GLN A 36 -2.200 0.542 -3.482 1.00 0.00 O ATOM 511 CB GLN A 36 -0.917 0.449 -6.485 1.00 0.00 C ATOM 512 CG GLN A 36 -1.274 1.002 -7.866 1.00 0.00 C ATOM 513 CD GLN A 36 -1.142 -0.079 -8.940 1.00 0.00 C ATOM 514 OE1 GLN A 36 -0.312 -0.007 -9.831 1.00 0.00 O ATOM 515 NE2 GLN A 36 -2.005 -1.082 -8.807 1.00 0.00 N ATOM 0 H GLN A 36 0.599 2.390 -6.200 1.00 0.00 H new ATOM 0 HA GLN A 36 -2.094 1.973 -5.575 1.00 0.00 H new ATOM 0 HB2 GLN A 36 0.121 0.116 -6.480 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -1.533 -0.424 -6.269 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -2.294 1.386 -7.855 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -0.620 1.840 -8.106 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -2.674 -1.080 -8.037 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -1.998 -1.853 -9.475 1.00 0.00 H new ATOM 524 N CYS A 37 0.055 0.716 -3.452 1.00 0.00 N ATOM 525 CA CYS A 37 0.194 0.125 -2.132 1.00 0.00 C ATOM 526 C CYS A 37 -0.407 1.090 -1.108 1.00 0.00 C ATOM 527 O CYS A 37 -1.489 0.843 -0.577 1.00 0.00 O ATOM 528 CB CYS A 37 1.652 -0.210 -1.812 1.00 0.00 C ATOM 529 SG CYS A 37 2.095 -1.831 -2.536 1.00 0.00 S ATOM 0 H CYS A 37 0.934 0.989 -3.892 1.00 0.00 H new ATOM 0 HA CYS A 37 -0.344 -0.822 -2.097 1.00 0.00 H new ATOM 0 HB2 CYS A 37 2.307 0.566 -2.208 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.800 -0.232 -0.732 1.00 0.00 H new ATOM 0 HG CYS A 37 3.087 -1.681 -3.362 1.00 0.00 H new ATOM 535 N ARG A 38 0.320 2.169 -0.860 1.00 0.00 N ATOM 536 CA ARG A 38 -0.128 3.172 0.091 1.00 0.00 C ATOM 537 C ARG A 38 -1.609 3.486 -0.127 1.00 0.00 C ATOM 538 O ARG A 38 -2.331 3.783 0.823 1.00 0.00 O ATOM 539 CB ARG A 38 0.685 4.461 -0.044 1.00 0.00 C ATOM 540 CG ARG A 38 0.440 5.391 1.145 1.00 0.00 C ATOM 541 CD ARG A 38 0.281 6.842 0.684 1.00 0.00 C ATOM 542 NE ARG A 38 1.471 7.630 1.074 1.00 0.00 N ATOM 543 CZ ARG A 38 1.805 8.807 0.527 1.00 0.00 C ATOM 544 NH1 ARG A 38 1.040 9.339 -0.436 1.00 0.00 N ATOM 545 NH2 ARG A 38 2.903 9.452 0.944 1.00 0.00 N ATOM 0 H ARG A 38 1.217 2.371 -1.301 1.00 0.00 H new ATOM 0 HA ARG A 38 0.017 2.768 1.093 1.00 0.00 H new ATOM 0 HB2 ARG A 38 1.746 4.221 -0.110 1.00 0.00 H new ATOM 0 HB3 ARG A 38 0.416 4.970 -0.970 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -0.456 5.075 1.679 1.00 0.00 H new ATOM 0 HG3 ARG A 38 1.272 5.318 1.846 1.00 0.00 H new ATOM 0 HD2 ARG A 38 0.150 6.876 -0.398 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -0.615 7.277 1.127 1.00 0.00 H new ATOM 0 HE ARG A 38 2.075 7.254 1.805 1.00 0.00 H new ATOM 0 HH11 ARG A 38 0.204 8.848 -0.752 1.00 0.00 H new ATOM 0 HH12 ARG A 38 1.294 10.235 -0.852 1.00 0.00 H new ATOM 0 HH21 ARG A 38 3.485 9.047 1.678 1.00 0.00 H new ATOM 0 HH22 ARG A 38 3.157 10.348 0.528 1.00 0.00 H new ATOM 559 N HIS A 39 -2.018 3.410 -1.385 1.00 0.00 N ATOM 560 CA HIS A 39 -3.401 3.682 -1.740 1.00 0.00 C ATOM 561 C HIS A 39 -4.325 2.739 -0.967 1.00 0.00 C ATOM 562 O HIS A 39 -5.130 3.183 -0.151 1.00 0.00 O ATOM 563 CB HIS A 39 -3.600 3.598 -3.255 1.00 0.00 C ATOM 564 CG HIS A 39 -5.046 3.503 -3.680 1.00 0.00 C ATOM 565 ND1 HIS A 39 -5.993 2.558 -3.417 1.00 0.00 N flip ATOM 566 CD2 HIS A 39 -5.658 4.459 -4.472 1.00 0.00 C flip ATOM 567 CE1 HIS A 39 -7.122 2.917 -4.014 1.00 0.00 C flip ATOM 568 NE2 HIS A 39 -6.916 4.095 -4.669 1.00 0.00 N flip ATOM 0 H HIS A 39 -1.416 3.164 -2.171 1.00 0.00 H new ATOM 0 HA HIS A 39 -3.659 4.702 -1.454 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -3.152 4.477 -3.719 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -3.063 2.729 -3.634 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -5.189 5.350 -4.863 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -8.051 2.367 -3.986 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -7.609 4.606 -5.215 1.00 0.00 H new ATOM 576 N THR A 40 -4.177 1.453 -1.253 1.00 0.00 N ATOM 577 CA THR A 40 -4.988 0.443 -0.595 1.00 0.00 C ATOM 578 C THR A 40 -4.917 0.608 0.925 1.00 0.00 C ATOM 579 O THR A 40 -5.916 0.429 1.620 1.00 0.00 O ATOM 580 CB THR A 40 -4.518 -0.930 -1.079 1.00 0.00 C ATOM 581 OG1 THR A 40 -5.207 -1.118 -2.312 1.00 0.00 O ATOM 582 CG2 THR A 40 -5.025 -2.069 -0.192 1.00 0.00 C ATOM 0 H THR A 40 -3.508 1.088 -1.931 1.00 0.00 H new ATOM 0 HA THR A 40 -6.041 0.552 -0.854 1.00 0.00 H new ATOM 0 HB THR A 40 -3.429 -0.951 -1.109 1.00 0.00 H new ATOM 0 HG1 THR A 40 -4.959 -1.985 -2.696 1.00 0.00 H new ATOM 0 HG21 THR A 40 -4.663 -3.021 -0.580 1.00 0.00 H new ATOM 0 HG22 THR A 40 -4.659 -1.929 0.825 1.00 0.00 H new ATOM 0 HG23 THR A 40 -6.115 -2.070 -0.188 1.00 0.00 H new ATOM 590 N LEU A 41 -3.727 0.949 1.396 1.00 0.00 N ATOM 591 CA LEU A 41 -3.512 1.141 2.820 1.00 0.00 C ATOM 592 C LEU A 41 -4.272 2.386 3.283 1.00 0.00 C ATOM 593 O LEU A 41 -5.241 2.282 4.034 1.00 0.00 O ATOM 594 CB LEU A 41 -2.016 1.182 3.136 1.00 0.00 C ATOM 595 CG LEU A 41 -1.322 -0.175 3.271 1.00 0.00 C ATOM 596 CD1 LEU A 41 0.164 -0.068 2.922 1.00 0.00 C ATOM 597 CD2 LEU A 41 -1.542 -0.768 4.664 1.00 0.00 C ATOM 0 H LEU A 41 -2.901 1.097 0.816 1.00 0.00 H new ATOM 0 HA LEU A 41 -3.910 0.296 3.382 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -1.514 1.748 2.351 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -1.876 1.734 4.066 1.00 0.00 H new ATOM 0 HG LEU A 41 -1.773 -0.861 2.554 1.00 0.00 H new ATOM 0 HD11 LEU A 41 0.634 -1.046 3.026 1.00 0.00 H new ATOM 0 HD12 LEU A 41 0.272 0.279 1.894 1.00 0.00 H new ATOM 0 HD13 LEU A 41 0.646 0.639 3.597 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -1.038 -1.732 4.733 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -1.135 -0.092 5.416 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -2.610 -0.903 4.837 1.00 0.00 H new ATOM 609 N GLU A 42 -3.804 3.534 2.815 1.00 0.00 N ATOM 610 CA GLU A 42 -4.428 4.797 3.172 1.00 0.00 C ATOM 611 C GLU A 42 -5.950 4.648 3.198 1.00 0.00 C ATOM 612 O GLU A 42 -6.605 5.089 4.141 1.00 0.00 O ATOM 613 CB GLU A 42 -4.001 5.909 2.212 1.00 0.00 C ATOM 614 CG GLU A 42 -2.868 6.745 2.810 1.00 0.00 C ATOM 615 CD GLU A 42 -3.384 7.641 3.938 1.00 0.00 C ATOM 616 OE1 GLU A 42 -3.720 7.077 5.002 1.00 0.00 O ATOM 617 OE2 GLU A 42 -3.430 8.869 3.711 1.00 0.00 O ATOM 0 H GLU A 42 -3.001 3.616 2.192 1.00 0.00 H new ATOM 0 HA GLU A 42 -4.094 5.077 4.171 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -3.677 5.474 1.267 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -4.854 6.551 1.991 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -2.088 6.086 3.192 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -2.414 7.359 2.032 1.00 0.00 H new ATOM 624 N GLN A 43 -6.470 4.026 2.149 1.00 0.00 N ATOM 625 CA GLN A 43 -7.903 3.815 2.040 1.00 0.00 C ATOM 626 C GLN A 43 -8.446 3.179 3.322 1.00 0.00 C ATOM 627 O GLN A 43 -9.260 3.781 4.020 1.00 0.00 O ATOM 628 CB GLN A 43 -8.239 2.957 0.818 1.00 0.00 C ATOM 629 CG GLN A 43 -8.655 3.829 -0.367 1.00 0.00 C ATOM 630 CD GLN A 43 -9.948 3.312 -1.002 1.00 0.00 C ATOM 631 OE1 GLN A 43 -10.131 2.126 -1.220 1.00 0.00 O ATOM 632 NE2 GLN A 43 -10.831 4.265 -1.285 1.00 0.00 N ATOM 0 H GLN A 43 -5.924 3.662 1.368 1.00 0.00 H new ATOM 0 HA GLN A 43 -8.384 4.784 1.907 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -7.374 2.354 0.544 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -9.044 2.265 1.065 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -8.795 4.858 -0.035 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -7.859 3.840 -1.112 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -10.614 5.240 -1.076 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -11.725 4.021 -1.711 1.00 0.00 H new ATOM 641 N HIS A 44 -7.972 1.972 3.592 1.00 0.00 N ATOM 642 CA HIS A 44 -8.400 1.249 4.778 1.00 0.00 C ATOM 643 C HIS A 44 -7.879 1.960 6.028 1.00 0.00 C ATOM 644 O HIS A 44 -8.268 1.624 7.145 1.00 0.00 O ATOM 645 CB HIS A 44 -7.966 -0.217 4.706 1.00 0.00 C ATOM 646 CG HIS A 44 -9.040 -1.151 4.200 1.00 0.00 C ATOM 647 ND1 HIS A 44 -10.116 -1.545 4.976 1.00 0.00 N ATOM 648 CD2 HIS A 44 -9.191 -1.763 2.991 1.00 0.00 C ATOM 649 CE1 HIS A 44 -10.875 -2.358 4.255 1.00 0.00 C ATOM 650 NE2 HIS A 44 -10.299 -2.493 3.026 1.00 0.00 N ATOM 0 H HIS A 44 -7.296 1.476 3.011 1.00 0.00 H new ATOM 0 HA HIS A 44 -9.489 1.244 4.832 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -7.094 -0.296 4.056 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -7.654 -0.542 5.698 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -8.522 -1.670 2.148 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -11.789 -2.831 4.583 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -10.660 -3.061 2.260 1.00 0.00 H new ATOM 658 N ASN A 45 -7.008 2.931 5.798 1.00 0.00 N ATOM 659 CA ASN A 45 -6.430 3.693 6.892 1.00 0.00 C ATOM 660 C ASN A 45 -5.191 2.965 7.416 1.00 0.00 C ATOM 661 O ASN A 45 -5.114 2.635 8.599 1.00 0.00 O ATOM 662 CB ASN A 45 -7.421 3.834 8.049 1.00 0.00 C ATOM 663 CG ASN A 45 -7.161 5.117 8.841 1.00 0.00 C ATOM 664 OD1 ASN A 45 -6.781 6.143 8.303 1.00 0.00 O ATOM 665 ND2 ASN A 45 -7.388 5.001 10.147 1.00 0.00 N ATOM 0 H ASN A 45 -6.688 3.208 4.870 1.00 0.00 H new ATOM 0 HA ASN A 45 -6.173 4.683 6.515 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -8.440 3.842 7.661 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -7.339 2.971 8.710 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -7.245 5.802 10.763 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -7.705 4.112 10.532 1.00 0.00 H new ATOM 672 N TRP A 46 -4.251 2.736 6.511 1.00 0.00 N ATOM 673 CA TRP A 46 -3.019 2.053 6.867 1.00 0.00 C ATOM 674 C TRP A 46 -3.383 0.838 7.723 1.00 0.00 C ATOM 675 O TRP A 46 -2.918 0.711 8.855 1.00 0.00 O ATOM 676 CB TRP A 46 -2.046 3.006 7.565 1.00 0.00 C ATOM 677 CG TRP A 46 -1.483 4.098 6.653 1.00 0.00 C ATOM 678 CD1 TRP A 46 -2.031 5.283 6.350 1.00 0.00 C ATOM 679 CD2 TRP A 46 -0.233 4.058 5.933 1.00 0.00 C ATOM 680 NE1 TRP A 46 -1.229 6.006 5.491 1.00 0.00 N ATOM 681 CE2 TRP A 46 -0.100 5.238 5.230 1.00 0.00 C ATOM 682 CE3 TRP A 46 0.753 3.057 5.879 1.00 0.00 C ATOM 683 CZ2 TRP A 46 1.005 5.528 4.421 1.00 0.00 C ATOM 684 CZ3 TRP A 46 1.852 3.363 5.066 1.00 0.00 C ATOM 685 CH2 TRP A 46 2.000 4.546 4.352 1.00 0.00 C ATOM 0 H TRP A 46 -4.318 3.012 5.531 1.00 0.00 H new ATOM 0 HA TRP A 46 -2.498 1.707 5.974 1.00 0.00 H new ATOM 0 HB2 TRP A 46 -2.555 3.476 8.406 1.00 0.00 H new ATOM 0 HB3 TRP A 46 -1.218 2.427 7.976 1.00 0.00 H new ATOM 0 HD1 TRP A 46 -2.981 5.629 6.730 1.00 0.00 H new ATOM 0 HE1 TRP A 46 -1.428 6.934 5.116 1.00 0.00 H new ATOM 0 HE3 TRP A 46 0.670 2.127 6.421 1.00 0.00 H new ATOM 0 HZ2 TRP A 46 1.085 6.459 3.879 1.00 0.00 H new ATOM 0 HZ3 TRP A 46 2.639 2.628 4.989 1.00 0.00 H new ATOM 0 HH2 TRP A 46 2.879 4.707 3.746 1.00 0.00 H new ATOM 696 N ASN A 47 -4.210 -0.023 7.150 1.00 0.00 N ATOM 697 CA ASN A 47 -4.641 -1.223 7.846 1.00 0.00 C ATOM 698 C ASN A 47 -4.305 -2.450 6.996 1.00 0.00 C ATOM 699 O ASN A 47 -5.189 -3.046 6.383 1.00 0.00 O ATOM 700 CB ASN A 47 -6.153 -1.211 8.081 1.00 0.00 C ATOM 701 CG ASN A 47 -6.480 -0.842 9.530 1.00 0.00 C ATOM 702 OD1 ASN A 47 -6.662 0.313 9.877 1.00 0.00 O ATOM 703 ND2 ASN A 47 -6.545 -1.885 10.352 1.00 0.00 N ATOM 0 H ASN A 47 -4.593 0.086 6.211 1.00 0.00 H new ATOM 0 HA ASN A 47 -4.127 -1.258 8.806 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -6.624 -0.497 7.405 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -6.568 -2.192 7.849 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -6.758 -1.744 11.339 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -6.382 -2.827 9.995 1.00 0.00 H new ATOM 710 N ILE A 48 -3.025 -2.790 6.985 1.00 0.00 N ATOM 711 CA ILE A 48 -2.561 -3.934 6.220 1.00 0.00 C ATOM 712 C ILE A 48 -3.579 -5.070 6.340 1.00 0.00 C ATOM 713 O ILE A 48 -4.018 -5.625 5.334 1.00 0.00 O ATOM 714 CB ILE A 48 -1.146 -4.329 6.650 1.00 0.00 C ATOM 715 CG1 ILE A 48 -0.132 -3.256 6.249 1.00 0.00 C ATOM 716 CG2 ILE A 48 -0.771 -5.707 6.102 1.00 0.00 C ATOM 717 CD1 ILE A 48 1.251 -3.568 6.824 1.00 0.00 C ATOM 0 H ILE A 48 -2.294 -2.293 7.494 1.00 0.00 H new ATOM 0 HA ILE A 48 -2.489 -3.680 5.162 1.00 0.00 H new ATOM 0 HB ILE A 48 -1.126 -4.400 7.738 1.00 0.00 H new ATOM 0 HG12 ILE A 48 -0.073 -3.194 5.162 1.00 0.00 H new ATOM 0 HG13 ILE A 48 -0.467 -2.282 6.606 1.00 0.00 H new ATOM 0 HG21 ILE A 48 0.239 -5.963 6.422 1.00 0.00 H new ATOM 0 HG22 ILE A 48 -1.471 -6.452 6.480 1.00 0.00 H new ATOM 0 HG23 ILE A 48 -0.813 -5.689 5.013 1.00 0.00 H new ATOM 0 HD11 ILE A 48 1.953 -2.790 6.524 1.00 0.00 H new ATOM 0 HD12 ILE A 48 1.193 -3.605 7.912 1.00 0.00 H new ATOM 0 HD13 ILE A 48 1.593 -4.531 6.446 1.00 0.00 H new ATOM 729 N GLU A 49 -3.926 -5.382 7.580 1.00 0.00 N ATOM 730 CA GLU A 49 -4.885 -6.441 7.845 1.00 0.00 C ATOM 731 C GLU A 49 -6.081 -6.323 6.898 1.00 0.00 C ATOM 732 O GLU A 49 -6.532 -7.319 6.335 1.00 0.00 O ATOM 733 CB GLU A 49 -5.338 -6.417 9.306 1.00 0.00 C ATOM 734 CG GLU A 49 -5.042 -7.751 9.994 1.00 0.00 C ATOM 735 CD GLU A 49 -5.858 -7.899 11.280 1.00 0.00 C ATOM 736 OE1 GLU A 49 -5.784 -6.966 12.109 1.00 0.00 O ATOM 737 OE2 GLU A 49 -6.536 -8.941 11.405 1.00 0.00 O ATOM 0 H GLU A 49 -3.560 -4.920 8.412 1.00 0.00 H new ATOM 0 HA GLU A 49 -4.398 -7.399 7.666 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -4.830 -5.611 9.835 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -6.406 -6.207 9.356 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -5.273 -8.573 9.316 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -3.979 -7.817 10.224 1.00 0.00 H new ATOM 744 N ALA A 50 -6.561 -5.097 6.752 1.00 0.00 N ATOM 745 CA ALA A 50 -7.696 -4.836 5.883 1.00 0.00 C ATOM 746 C ALA A 50 -7.203 -4.661 4.446 1.00 0.00 C ATOM 747 O ALA A 50 -7.635 -5.380 3.546 1.00 0.00 O ATOM 748 CB ALA A 50 -8.457 -3.610 6.391 1.00 0.00 C ATOM 0 H ALA A 50 -6.185 -4.273 7.221 1.00 0.00 H new ATOM 0 HA ALA A 50 -8.389 -5.678 5.894 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -9.308 -3.414 5.739 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -8.812 -3.796 7.405 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -7.794 -2.745 6.392 1.00 0.00 H new ATOM 754 N ALA A 51 -6.304 -3.703 4.274 1.00 0.00 N ATOM 755 CA ALA A 51 -5.747 -3.425 2.961 1.00 0.00 C ATOM 756 C ALA A 51 -5.457 -4.745 2.245 1.00 0.00 C ATOM 757 O ALA A 51 -5.793 -4.907 1.073 1.00 0.00 O ATOM 758 CB ALA A 51 -4.497 -2.555 3.111 1.00 0.00 C ATOM 0 H ALA A 51 -5.947 -3.109 5.023 1.00 0.00 H new ATOM 0 HA ALA A 51 -6.459 -2.869 2.351 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -4.079 -2.346 2.126 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -4.763 -1.617 3.599 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -3.758 -3.081 3.715 1.00 0.00 H new ATOM 764 N VAL A 52 -4.836 -5.656 2.980 1.00 0.00 N ATOM 765 CA VAL A 52 -4.496 -6.957 2.430 1.00 0.00 C ATOM 766 C VAL A 52 -5.764 -7.628 1.898 1.00 0.00 C ATOM 767 O VAL A 52 -5.799 -8.079 0.754 1.00 0.00 O ATOM 768 CB VAL A 52 -3.772 -7.798 3.484 1.00 0.00 C ATOM 769 CG1 VAL A 52 -3.847 -9.288 3.142 1.00 0.00 C ATOM 770 CG2 VAL A 52 -2.320 -7.344 3.644 1.00 0.00 C ATOM 0 H VAL A 52 -4.559 -5.519 3.952 1.00 0.00 H new ATOM 0 HA VAL A 52 -3.808 -6.849 1.591 1.00 0.00 H new ATOM 0 HB VAL A 52 -4.277 -7.648 4.438 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -3.325 -9.863 3.906 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -4.891 -9.600 3.102 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -3.379 -9.463 2.173 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -1.828 -7.958 4.399 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -1.798 -7.451 2.693 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -2.298 -6.299 3.955 1.00 0.00 H new ATOM 780 N GLN A 53 -6.776 -7.672 2.753 1.00 0.00 N ATOM 781 CA GLN A 53 -8.042 -8.280 2.384 1.00 0.00 C ATOM 782 C GLN A 53 -8.607 -7.609 1.130 1.00 0.00 C ATOM 783 O GLN A 53 -8.830 -8.268 0.116 1.00 0.00 O ATOM 784 CB GLN A 53 -9.042 -8.210 3.540 1.00 0.00 C ATOM 785 CG GLN A 53 -9.003 -9.492 4.376 1.00 0.00 C ATOM 786 CD GLN A 53 -10.353 -10.211 4.338 1.00 0.00 C ATOM 787 OE1 GLN A 53 -11.379 -9.682 4.732 1.00 0.00 O ATOM 788 NE2 GLN A 53 -10.295 -11.445 3.844 1.00 0.00 N ATOM 0 H GLN A 53 -6.744 -7.296 3.701 1.00 0.00 H new ATOM 0 HA GLN A 53 -7.866 -9.333 2.162 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -8.813 -7.352 4.172 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -10.047 -8.058 3.147 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -8.224 -10.154 3.998 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -8.744 -9.251 5.407 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -9.403 -11.828 3.532 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -11.143 -12.008 3.778 1.00 0.00 H new ATOM 797 N ASP A 54 -8.822 -6.306 1.240 1.00 0.00 N ATOM 798 CA ASP A 54 -9.357 -5.539 0.128 1.00 0.00 C ATOM 799 C ASP A 54 -8.463 -5.736 -1.098 1.00 0.00 C ATOM 800 O ASP A 54 -8.937 -5.683 -2.231 1.00 0.00 O ATOM 801 CB ASP A 54 -9.389 -4.045 0.455 1.00 0.00 C ATOM 802 CG ASP A 54 -10.651 -3.310 -0.001 1.00 0.00 C ATOM 803 OD1 ASP A 54 -10.760 -3.074 -1.224 1.00 0.00 O ATOM 804 OD2 ASP A 54 -11.479 -3.001 0.883 1.00 0.00 O ATOM 0 H ASP A 54 -8.635 -5.762 2.082 1.00 0.00 H new ATOM 0 HA ASP A 54 -10.371 -5.887 -0.066 1.00 0.00 H new ATOM 0 HB2 ASP A 54 -9.285 -3.922 1.533 1.00 0.00 H new ATOM 0 HB3 ASP A 54 -8.523 -3.569 -0.005 1.00 0.00 H new ATOM 809 N ARG A 55 -7.185 -5.959 -0.829 1.00 0.00 N ATOM 810 CA ARG A 55 -6.220 -6.163 -1.896 1.00 0.00 C ATOM 811 C ARG A 55 -6.449 -7.520 -2.565 1.00 0.00 C ATOM 812 O ARG A 55 -6.608 -7.597 -3.783 1.00 0.00 O ATOM 813 CB ARG A 55 -4.787 -6.101 -1.363 1.00 0.00 C ATOM 814 CG ARG A 55 -3.839 -6.920 -2.241 1.00 0.00 C ATOM 815 CD ARG A 55 -3.852 -6.411 -3.684 1.00 0.00 C ATOM 816 NE ARG A 55 -3.392 -7.478 -4.601 1.00 0.00 N ATOM 817 CZ ARG A 55 -3.402 -7.376 -5.937 1.00 0.00 C ATOM 818 NH1 ARG A 55 -3.849 -6.256 -6.521 1.00 0.00 N ATOM 819 NH2 ARG A 55 -2.966 -8.395 -6.690 1.00 0.00 N ATOM 0 H ARG A 55 -6.795 -6.003 0.113 1.00 0.00 H new ATOM 0 HA ARG A 55 -6.359 -5.365 -2.626 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -4.452 -5.064 -1.329 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -4.759 -6.478 -0.341 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -2.827 -6.864 -1.841 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -4.132 -7.970 -2.219 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -4.858 -6.094 -3.957 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -3.206 -5.538 -3.776 1.00 0.00 H new ATOM 0 HE ARG A 55 -3.046 -8.345 -4.190 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -4.182 -5.480 -5.948 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -3.856 -6.179 -7.538 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -2.627 -9.248 -6.246 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -2.974 -8.317 -7.707 1.00 0.00 H new ATOM 833 N LEU A 56 -6.460 -8.557 -1.740 1.00 0.00 N ATOM 834 CA LEU A 56 -6.667 -9.906 -2.237 1.00 0.00 C ATOM 835 C LEU A 56 -8.087 -10.028 -2.795 1.00 0.00 C ATOM 836 O LEU A 56 -8.280 -10.510 -3.910 1.00 0.00 O ATOM 837 CB LEU A 56 -6.343 -10.933 -1.150 1.00 0.00 C ATOM 838 CG LEU A 56 -4.867 -11.308 -0.999 1.00 0.00 C ATOM 839 CD1 LEU A 56 -4.351 -10.948 0.396 1.00 0.00 C ATOM 840 CD2 LEU A 56 -4.639 -12.783 -1.332 1.00 0.00 C ATOM 0 H LEU A 56 -6.329 -8.490 -0.731 1.00 0.00 H new ATOM 0 HA LEU A 56 -5.982 -10.118 -3.058 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -6.698 -10.546 -0.195 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -6.909 -11.842 -1.356 1.00 0.00 H new ATOM 0 HG LEU A 56 -4.290 -10.724 -1.717 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -3.300 -11.225 0.478 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -4.458 -9.875 0.558 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -4.928 -11.487 1.148 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -3.582 -13.023 -1.217 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -5.228 -13.404 -0.657 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -4.945 -12.975 -2.360 1.00 0.00 H new ATOM 852 N ASN A 57 -9.043 -9.582 -1.993 1.00 0.00 N ATOM 853 CA ASN A 57 -10.439 -9.635 -2.392 1.00 0.00 C ATOM 854 C ASN A 57 -10.568 -9.168 -3.844 1.00 0.00 C ATOM 855 O ASN A 57 -11.077 -9.899 -4.692 1.00 0.00 O ATOM 856 CB ASN A 57 -11.296 -8.714 -1.521 1.00 0.00 C ATOM 857 CG ASN A 57 -11.804 -9.450 -0.280 1.00 0.00 C ATOM 858 OD1 ASN A 57 -11.454 -8.878 0.869 1.00 0.00 O flip ATOM 859 ND2 ASN A 57 -12.469 -10.470 -0.360 1.00 0.00 N flip ATOM 0 H ASN A 57 -8.878 -9.182 -1.069 1.00 0.00 H new ATOM 0 HA ASN A 57 -10.784 -10.663 -2.278 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -10.711 -7.845 -1.219 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -12.142 -8.343 -2.100 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -12.702 -10.856 -1.275 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -12.791 -10.936 0.488 1.00 0.00 H new ATOM 866 N GLU A 58 -10.097 -7.953 -4.085 1.00 0.00 N ATOM 867 CA GLU A 58 -10.154 -7.380 -5.419 1.00 0.00 C ATOM 868 C GLU A 58 -9.443 -8.293 -6.419 1.00 0.00 C ATOM 869 O GLU A 58 -9.831 -8.364 -7.584 1.00 0.00 O ATOM 870 CB GLU A 58 -9.552 -5.973 -5.437 1.00 0.00 C ATOM 871 CG GLU A 58 -10.463 -4.997 -6.183 1.00 0.00 C ATOM 872 CD GLU A 58 -10.481 -3.630 -5.496 1.00 0.00 C ATOM 873 OE1 GLU A 58 -9.470 -2.909 -5.638 1.00 0.00 O ATOM 874 OE2 GLU A 58 -11.507 -3.336 -4.844 1.00 0.00 O ATOM 0 H GLU A 58 -9.674 -7.350 -3.379 1.00 0.00 H new ATOM 0 HA GLU A 58 -11.200 -7.296 -5.713 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -9.400 -5.625 -4.415 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -8.572 -5.999 -5.914 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -10.119 -4.887 -7.211 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -11.475 -5.399 -6.227 1.00 0.00 H new ATOM 881 N GLN A 59 -8.415 -8.969 -5.928 1.00 0.00 N ATOM 882 CA GLN A 59 -7.647 -9.875 -6.765 1.00 0.00 C ATOM 883 C GLN A 59 -8.563 -10.933 -7.383 1.00 0.00 C ATOM 884 O GLN A 59 -8.681 -11.021 -8.604 1.00 0.00 O ATOM 885 CB GLN A 59 -6.514 -10.528 -5.970 1.00 0.00 C ATOM 886 CG GLN A 59 -5.185 -10.420 -6.720 1.00 0.00 C ATOM 887 CD GLN A 59 -5.005 -11.591 -7.688 1.00 0.00 C ATOM 888 OE1 GLN A 59 -4.574 -12.672 -7.323 1.00 0.00 O ATOM 889 NE2 GLN A 59 -5.358 -11.316 -8.941 1.00 0.00 N ATOM 0 H GLN A 59 -8.096 -8.908 -4.961 1.00 0.00 H new ATOM 0 HA GLN A 59 -7.195 -9.298 -7.572 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -6.426 -10.048 -4.995 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -6.749 -11.577 -5.789 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -5.149 -9.480 -7.270 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -4.361 -10.403 -6.007 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -5.712 -10.390 -9.180 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -5.275 -12.032 -9.663 1.00 0.00 H new ATOM 898 N GLU A 60 -9.189 -11.710 -6.511 1.00 0.00 N ATOM 899 CA GLU A 60 -10.092 -12.758 -6.956 1.00 0.00 C ATOM 900 C GLU A 60 -11.179 -12.174 -7.861 1.00 0.00 C ATOM 901 O GLU A 60 -11.257 -12.513 -9.041 1.00 0.00 O ATOM 902 CB GLU A 60 -10.707 -13.494 -5.764 1.00 0.00 C ATOM 903 CG GLU A 60 -10.279 -14.963 -5.745 1.00 0.00 C ATOM 904 CD GLU A 60 -9.951 -15.420 -4.323 1.00 0.00 C ATOM 905 OE1 GLU A 60 -9.320 -14.619 -3.600 1.00 0.00 O ATOM 906 OE2 GLU A 60 -10.339 -16.561 -3.990 1.00 0.00 O ATOM 0 H GLU A 60 -9.089 -11.635 -5.499 1.00 0.00 H new ATOM 0 HA GLU A 60 -9.519 -13.484 -7.533 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -10.401 -13.010 -4.836 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -11.794 -13.429 -5.814 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -11.076 -15.583 -6.155 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -9.407 -15.100 -6.385 1.00 0.00 H new ATOM 913 N GLY A 61 -11.990 -11.307 -7.273 1.00 0.00 N ATOM 914 CA GLY A 61 -13.069 -10.673 -8.012 1.00 0.00 C ATOM 915 C GLY A 61 -13.533 -9.393 -7.314 1.00 0.00 C ATOM 916 O GLY A 61 -12.789 -8.803 -6.532 1.00 0.00 O ATOM 0 H GLY A 61 -11.922 -11.029 -6.294 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -12.734 -10.440 -9.023 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -13.906 -11.365 -8.105 1.00 0.00 H new ATOM 920 N SER A 62 -14.761 -9.002 -7.621 1.00 0.00 N ATOM 921 CA SER A 62 -15.334 -7.803 -7.032 1.00 0.00 C ATOM 922 C SER A 62 -14.326 -6.654 -7.100 1.00 0.00 C ATOM 923 O SER A 62 -13.479 -6.514 -6.219 1.00 0.00 O ATOM 924 CB SER A 62 -15.760 -8.050 -5.584 1.00 0.00 C ATOM 925 OG SER A 62 -17.155 -7.830 -5.393 1.00 0.00 O ATOM 0 H SER A 62 -15.375 -9.494 -8.270 1.00 0.00 H new ATOM 0 HA SER A 62 -16.223 -7.533 -7.602 1.00 0.00 H new ATOM 0 HB2 SER A 62 -15.513 -9.074 -5.303 1.00 0.00 H new ATOM 0 HB3 SER A 62 -15.195 -7.393 -4.923 1.00 0.00 H new ATOM 0 HG SER A 62 -17.388 -8.000 -4.456 1.00 0.00 H new ATOM 931 N GLY A 63 -14.450 -5.862 -8.155 1.00 0.00 N ATOM 932 CA GLY A 63 -13.560 -4.730 -8.349 1.00 0.00 C ATOM 933 C GLY A 63 -13.216 -4.551 -9.829 1.00 0.00 C ATOM 934 O GLY A 63 -12.303 -5.197 -10.341 1.00 0.00 O ATOM 0 H GLY A 63 -15.153 -5.982 -8.884 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -14.031 -3.823 -7.969 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -12.646 -4.879 -7.775 1.00 0.00 H new ATOM 938 N PRO A 64 -13.985 -3.646 -10.492 1.00 0.00 N ATOM 939 CA PRO A 64 -13.771 -3.373 -11.903 1.00 0.00 C ATOM 940 C PRO A 64 -12.521 -2.516 -12.113 1.00 0.00 C ATOM 941 O PRO A 64 -12.563 -1.299 -11.938 1.00 0.00 O ATOM 942 CB PRO A 64 -15.046 -2.689 -12.370 1.00 0.00 C ATOM 943 CG PRO A 64 -15.734 -2.187 -11.111 1.00 0.00 C ATOM 944 CD PRO A 64 -15.075 -2.862 -9.919 1.00 0.00 C ATOM 0 HA PRO A 64 -13.585 -4.277 -12.482 1.00 0.00 H new ATOM 0 HB2 PRO A 64 -14.822 -1.865 -13.048 1.00 0.00 H new ATOM 0 HB3 PRO A 64 -15.686 -3.384 -12.914 1.00 0.00 H new ATOM 0 HG2 PRO A 64 -15.645 -1.103 -11.033 1.00 0.00 H new ATOM 0 HG3 PRO A 64 -16.799 -2.418 -11.140 1.00 0.00 H new ATOM 0 HD2 PRO A 64 -14.702 -2.128 -9.205 1.00 0.00 H new ATOM 0 HD3 PRO A 64 -15.781 -3.497 -9.384 1.00 0.00 H new ATOM 952 N SER A 65 -11.439 -3.185 -12.484 1.00 0.00 N ATOM 953 CA SER A 65 -10.180 -2.499 -12.719 1.00 0.00 C ATOM 954 C SER A 65 -10.298 -1.593 -13.946 1.00 0.00 C ATOM 955 O SER A 65 -10.085 -0.385 -13.853 1.00 0.00 O ATOM 956 CB SER A 65 -9.036 -3.497 -12.905 1.00 0.00 C ATOM 957 OG SER A 65 -8.376 -3.788 -11.676 1.00 0.00 O ATOM 0 H SER A 65 -11.408 -4.194 -12.628 1.00 0.00 H new ATOM 0 HA SER A 65 -9.955 -1.888 -11.845 1.00 0.00 H new ATOM 0 HB2 SER A 65 -9.426 -4.420 -13.334 1.00 0.00 H new ATOM 0 HB3 SER A 65 -8.316 -3.094 -13.617 1.00 0.00 H new ATOM 0 HG SER A 65 -7.653 -4.430 -11.837 1.00 0.00 H new ATOM 963 N SER A 66 -10.639 -2.210 -15.067 1.00 0.00 N ATOM 964 CA SER A 66 -10.788 -1.474 -16.311 1.00 0.00 C ATOM 965 C SER A 66 -9.434 -0.919 -16.757 1.00 0.00 C ATOM 966 O SER A 66 -8.490 -0.868 -15.969 1.00 0.00 O ATOM 967 CB SER A 66 -11.804 -0.340 -16.161 1.00 0.00 C ATOM 968 OG SER A 66 -12.326 0.079 -17.419 1.00 0.00 O ATOM 0 H SER A 66 -10.817 -3.212 -15.140 1.00 0.00 H new ATOM 0 HA SER A 66 -11.160 -2.160 -17.072 1.00 0.00 H new ATOM 0 HB2 SER A 66 -12.622 -0.669 -15.520 1.00 0.00 H new ATOM 0 HB3 SER A 66 -11.331 0.507 -15.664 1.00 0.00 H new ATOM 0 HG SER A 66 -12.972 0.803 -17.280 1.00 0.00 H new ATOM 974 N GLY A 67 -9.381 -0.516 -18.018 1.00 0.00 N ATOM 975 CA GLY A 67 -8.158 0.033 -18.578 1.00 0.00 C ATOM 976 C GLY A 67 -8.251 0.139 -20.101 1.00 0.00 C ATOM 977 O GLY A 67 -9.298 0.497 -20.639 1.00 0.00 O ATOM 0 H GLY A 67 -10.166 -0.559 -18.668 1.00 0.00 H new ATOM 0 HA2 GLY A 67 -7.969 1.019 -18.152 1.00 0.00 H new ATOM 0 HA3 GLY A 67 -7.313 -0.599 -18.305 1.00 0.00 H new TER 981 GLY A 67