USER MOD reduce.3.24.130724 H: found=0, std=0, add=304, rem=0, adj=12 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 676 LYS NZ :NH3+ 147:sc= -0.108 (180deg=-0.614) USER MOD Set 1.2: A 697 GLN : amide:sc= 0 X(o=-0.11,f=-0.12) USER MOD Set 2.1: A 675 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 690 SER OG : rot -51:sc= -0.0842! USER MOD Single : A 657 GLN : amide:sc= 0 K(o=0,f=-1.9!) USER MOD Single : A 659 ASN : amide:sc= -0.0336 X(o=-0.034,f=0) USER MOD Single : A 660 THR OG1 : rot 97:sc= 0.985 USER MOD Single : A 662 TYR OH : rot 15:sc= 0.0931 USER MOD Single : A 663 THR OG1 : rot 180:sc= 0.0153 USER MOD Single : A 666 GLN : amide:sc= -0.0257 K(o=-0.026,f=-6.1!) USER MOD Single : A 669 THR OG1 : rot 49:sc= 0.0048 USER MOD Single : A 674 THR OG1 : rot 25:sc= 0.757 USER MOD Single : A 677 CYS SG : rot 87:sc= 0.223 USER MOD Single : A 679 GLN : amide:sc= 0.884 K(o=0.88,f=-0.18) USER MOD Single : A 681 HIS : no HE2:sc= -10.6! C(o=-11!,f=-13!) USER MOD Single : A 682 THR OG1 : rot 180:sc= 0 USER MOD Single : A 683 SER OG : rot -143:sc= -2.36! USER MOD Single : A 691 ASN : amide:sc= -3.15! C(o=-3.2!,f=-6.9!) USER MOD Single : A 699 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 10 N TRP A 656 -5.109 -4.997 -0.811 1.00 0.00 N ATOM 11 CA TRP A 656 -3.878 -5.072 0.029 1.00 0.00 C ATOM 12 C TRP A 656 -3.959 -6.269 0.982 1.00 0.00 C ATOM 13 O TRP A 656 -5.016 -6.616 1.469 1.00 0.00 O ATOM 14 CB TRP A 656 -3.855 -3.762 0.819 1.00 0.00 C ATOM 15 CG TRP A 656 -2.576 -3.666 1.586 1.00 0.00 C ATOM 16 CD1 TRP A 656 -1.387 -3.287 1.066 1.00 0.00 C ATOM 17 CD2 TRP A 656 -2.336 -3.947 2.995 1.00 0.00 C ATOM 18 NE1 TRP A 656 -0.431 -3.317 2.066 1.00 0.00 N ATOM 19 CE2 TRP A 656 -0.968 -3.718 3.274 1.00 0.00 C ATOM 20 CE3 TRP A 656 -3.165 -4.374 4.048 1.00 0.00 C ATOM 21 CZ2 TRP A 656 -0.440 -3.905 4.551 1.00 0.00 C ATOM 22 CZ3 TRP A 656 -2.637 -4.564 5.336 1.00 0.00 C ATOM 23 CH2 TRP A 656 -1.277 -4.330 5.587 1.00 0.00 C ATOM 0 HA TRP A 656 -2.978 -5.203 -0.571 1.00 0.00 H new ATOM 0 HB2 TRP A 656 -3.949 -2.914 0.141 1.00 0.00 H new ATOM 0 HB3 TRP A 656 -4.704 -3.721 1.501 1.00 0.00 H new ATOM 0 HD1 TRP A 656 -1.212 -3.007 0.038 1.00 0.00 H new ATOM 0 HE1 TRP A 656 0.550 -3.073 1.928 1.00 0.00 H new ATOM 0 HE3 TRP A 656 -4.214 -4.557 3.865 1.00 0.00 H new ATOM 0 HZ2 TRP A 656 0.608 -3.723 4.738 1.00 0.00 H new ATOM 0 HZ3 TRP A 656 -3.282 -4.892 6.138 1.00 0.00 H new ATOM 0 HH2 TRP A 656 -0.877 -4.478 6.579 1.00 0.00 H new ATOM 34 N GLN A 657 -2.848 -6.900 1.255 1.00 0.00 N ATOM 35 CA GLN A 657 -2.864 -8.070 2.180 1.00 0.00 C ATOM 36 C GLN A 657 -1.670 -8.006 3.135 1.00 0.00 C ATOM 37 O GLN A 657 -0.549 -7.769 2.729 1.00 0.00 O ATOM 38 CB GLN A 657 -2.758 -9.297 1.272 1.00 0.00 C ATOM 39 CG GLN A 657 -4.106 -9.550 0.593 1.00 0.00 C ATOM 40 CD GLN A 657 -4.937 -10.505 1.452 1.00 0.00 C ATOM 41 OE1 GLN A 657 -5.036 -10.332 2.650 1.00 0.00 O ATOM 42 NE2 GLN A 657 -5.543 -11.513 0.885 1.00 0.00 N ATOM 0 H GLN A 657 -1.932 -6.656 0.878 1.00 0.00 H new ATOM 0 HA GLN A 657 -3.763 -8.095 2.796 1.00 0.00 H new ATOM 0 HB2 GLN A 657 -1.984 -9.140 0.520 1.00 0.00 H new ATOM 0 HB3 GLN A 657 -2.464 -10.169 1.855 1.00 0.00 H new ATOM 0 HG2 GLN A 657 -4.639 -8.609 0.456 1.00 0.00 H new ATOM 0 HG3 GLN A 657 -3.952 -9.976 -0.398 1.00 0.00 H new ATOM 0 HE21 GLN A 657 -5.460 -11.658 -0.121 1.00 0.00 H new ATOM 0 HE22 GLN A 657 -6.100 -12.156 1.448 1.00 0.00 H new ATOM 51 N VAL A 658 -1.901 -8.215 4.403 1.00 0.00 N ATOM 52 CA VAL A 658 -0.778 -8.165 5.385 1.00 0.00 C ATOM 53 C VAL A 658 0.271 -9.228 5.047 1.00 0.00 C ATOM 54 O VAL A 658 -0.028 -10.236 4.438 1.00 0.00 O ATOM 55 CB VAL A 658 -1.423 -8.464 6.739 1.00 0.00 C ATOM 56 CG1 VAL A 658 -2.330 -7.300 7.143 1.00 0.00 C ATOM 57 CG2 VAL A 658 -2.257 -9.743 6.631 1.00 0.00 C ATOM 0 H VAL A 658 -2.818 -8.418 4.802 1.00 0.00 H new ATOM 0 HA VAL A 658 -0.268 -7.202 5.378 1.00 0.00 H new ATOM 0 HB VAL A 658 -0.645 -8.595 7.491 1.00 0.00 H new ATOM 0 HG11 VAL A 658 -2.789 -7.514 8.108 1.00 0.00 H new ATOM 0 HG12 VAL A 658 -1.739 -6.387 7.217 1.00 0.00 H new ATOM 0 HG13 VAL A 658 -3.109 -7.168 6.392 1.00 0.00 H new ATOM 0 HG21 VAL A 658 -2.718 -9.959 7.595 1.00 0.00 H new ATOM 0 HG22 VAL A 658 -3.034 -9.608 5.879 1.00 0.00 H new ATOM 0 HG23 VAL A 658 -1.613 -10.574 6.343 1.00 0.00 H new ATOM 67 N ASN A 659 1.497 -9.011 5.439 1.00 0.00 N ATOM 68 CA ASN A 659 2.566 -10.008 5.140 1.00 0.00 C ATOM 69 C ASN A 659 2.646 -10.261 3.635 1.00 0.00 C ATOM 70 O ASN A 659 2.541 -11.382 3.178 1.00 0.00 O ATOM 71 CB ASN A 659 2.141 -11.281 5.874 1.00 0.00 C ATOM 72 CG ASN A 659 2.525 -11.173 7.351 1.00 0.00 C ATOM 73 OD1 ASN A 659 1.672 -11.201 8.215 1.00 0.00 O ATOM 74 ND2 ASN A 659 3.782 -11.050 7.678 1.00 0.00 N ATOM 0 H ASN A 659 1.805 -8.186 5.954 1.00 0.00 H new ATOM 0 HA ASN A 659 3.550 -9.664 5.458 1.00 0.00 H new ATOM 0 HB2 ASN A 659 1.065 -11.427 5.777 1.00 0.00 H new ATOM 0 HB3 ASN A 659 2.622 -12.150 5.425 1.00 0.00 H new ATOM 0 HD21 ASN A 659 4.049 -10.977 8.660 1.00 0.00 H new ATOM 0 HD22 ASN A 659 4.498 -11.027 6.952 1.00 0.00 H new ATOM 81 N THR A 660 2.828 -9.230 2.859 1.00 0.00 N ATOM 82 CA THR A 660 2.911 -9.417 1.381 1.00 0.00 C ATOM 83 C THR A 660 3.999 -8.518 0.790 1.00 0.00 C ATOM 84 O THR A 660 3.991 -7.317 0.971 1.00 0.00 O ATOM 85 CB THR A 660 1.533 -9.015 0.854 1.00 0.00 C ATOM 86 OG1 THR A 660 0.540 -9.819 1.473 1.00 0.00 O ATOM 87 CG2 THR A 660 1.485 -9.216 -0.662 1.00 0.00 C ATOM 0 H THR A 660 2.923 -8.267 3.182 1.00 0.00 H new ATOM 0 HA THR A 660 3.169 -10.440 1.109 1.00 0.00 H new ATOM 0 HB THR A 660 1.347 -7.966 1.084 1.00 0.00 H new ATOM 0 HG1 THR A 660 0.158 -9.337 2.236 1.00 0.00 H new ATOM 0 HG21 THR A 660 0.502 -8.929 -1.036 1.00 0.00 H new ATOM 0 HG22 THR A 660 2.248 -8.598 -1.135 1.00 0.00 H new ATOM 0 HG23 THR A 660 1.670 -10.264 -0.896 1.00 0.00 H new ATOM 95 N ALA A 661 4.934 -9.091 0.083 1.00 0.00 N ATOM 96 CA ALA A 661 6.022 -8.270 -0.522 1.00 0.00 C ATOM 97 C ALA A 661 5.476 -7.443 -1.689 1.00 0.00 C ATOM 98 O ALA A 661 4.815 -7.955 -2.571 1.00 0.00 O ATOM 99 CB ALA A 661 7.052 -9.285 -1.019 1.00 0.00 C ATOM 0 H ALA A 661 4.992 -10.092 -0.102 1.00 0.00 H new ATOM 0 HA ALA A 661 6.453 -7.566 0.190 1.00 0.00 H new ATOM 0 HB1 ALA A 661 7.888 -8.759 -1.480 1.00 0.00 H new ATOM 0 HB2 ALA A 661 7.414 -9.877 -0.179 1.00 0.00 H new ATOM 0 HB3 ALA A 661 6.589 -9.944 -1.754 1.00 0.00 H new ATOM 105 N TYR A 662 5.749 -6.167 -1.703 1.00 0.00 N ATOM 106 CA TYR A 662 5.250 -5.310 -2.815 1.00 0.00 C ATOM 107 C TYR A 662 6.428 -4.623 -3.512 1.00 0.00 C ATOM 108 O TYR A 662 7.533 -4.604 -3.007 1.00 0.00 O ATOM 109 CB TYR A 662 4.342 -4.277 -2.146 1.00 0.00 C ATOM 110 CG TYR A 662 3.005 -4.909 -1.836 1.00 0.00 C ATOM 111 CD1 TYR A 662 2.362 -5.693 -2.801 1.00 0.00 C ATOM 112 CD2 TYR A 662 2.412 -4.711 -0.584 1.00 0.00 C ATOM 113 CE1 TYR A 662 1.124 -6.279 -2.513 1.00 0.00 C ATOM 114 CE2 TYR A 662 1.174 -5.298 -0.296 1.00 0.00 C ATOM 115 CZ TYR A 662 0.529 -6.082 -1.261 1.00 0.00 C ATOM 116 OH TYR A 662 -0.691 -6.659 -0.976 1.00 0.00 O ATOM 0 H TYR A 662 6.296 -5.681 -0.992 1.00 0.00 H new ATOM 0 HA TYR A 662 4.718 -5.882 -3.575 1.00 0.00 H new ATOM 0 HB2 TYR A 662 4.804 -3.910 -1.230 1.00 0.00 H new ATOM 0 HB3 TYR A 662 4.207 -3.417 -2.802 1.00 0.00 H new ATOM 0 HD1 TYR A 662 2.821 -5.846 -3.767 1.00 0.00 H new ATOM 0 HD2 TYR A 662 2.909 -4.106 0.160 1.00 0.00 H new ATOM 0 HE1 TYR A 662 0.627 -6.884 -3.257 1.00 0.00 H new ATOM 0 HE2 TYR A 662 0.716 -5.146 0.670 1.00 0.00 H new ATOM 0 HH TYR A 662 -0.889 -7.351 -1.641 1.00 0.00 H new ATOM 126 N THR A 663 6.204 -4.062 -4.669 1.00 0.00 N ATOM 127 CA THR A 663 7.318 -3.382 -5.392 1.00 0.00 C ATOM 128 C THR A 663 7.081 -1.870 -5.434 1.00 0.00 C ATOM 129 O THR A 663 6.232 -1.344 -4.742 1.00 0.00 O ATOM 130 CB THR A 663 7.301 -3.966 -6.809 1.00 0.00 C ATOM 131 OG1 THR A 663 6.253 -4.918 -6.921 1.00 0.00 O ATOM 132 CG2 THR A 663 8.642 -4.644 -7.096 1.00 0.00 C ATOM 0 H THR A 663 5.302 -4.045 -5.144 1.00 0.00 H new ATOM 0 HA THR A 663 8.278 -3.541 -4.900 1.00 0.00 H new ATOM 0 HB THR A 663 7.137 -3.164 -7.529 1.00 0.00 H new ATOM 0 HG1 THR A 663 6.243 -5.289 -7.828 1.00 0.00 H new ATOM 0 HG21 THR A 663 8.631 -5.060 -8.104 1.00 0.00 H new ATOM 0 HG22 THR A 663 9.445 -3.911 -7.014 1.00 0.00 H new ATOM 0 HG23 THR A 663 8.807 -5.445 -6.375 1.00 0.00 H new ATOM 140 N ALA A 664 7.830 -1.168 -6.241 1.00 0.00 N ATOM 141 CA ALA A 664 7.654 0.311 -6.327 1.00 0.00 C ATOM 142 C ALA A 664 6.572 0.661 -7.351 1.00 0.00 C ATOM 143 O ALA A 664 6.610 0.221 -8.484 1.00 0.00 O ATOM 144 CB ALA A 664 9.011 0.842 -6.785 1.00 0.00 C ATOM 0 H ALA A 664 8.556 -1.554 -6.844 1.00 0.00 H new ATOM 0 HA ALA A 664 7.342 0.744 -5.377 1.00 0.00 H new ATOM 0 HB1 ALA A 664 8.966 1.927 -6.873 1.00 0.00 H new ATOM 0 HB2 ALA A 664 9.774 0.569 -6.056 1.00 0.00 H new ATOM 0 HB3 ALA A 664 9.263 0.409 -7.753 1.00 0.00 H new ATOM 150 N GLY A 665 5.610 1.453 -6.966 1.00 0.00 N ATOM 151 CA GLY A 665 4.531 1.835 -7.919 1.00 0.00 C ATOM 152 C GLY A 665 3.485 0.722 -7.990 1.00 0.00 C ATOM 153 O GLY A 665 2.954 0.424 -9.041 1.00 0.00 O ATOM 0 H GLY A 665 5.525 1.853 -6.031 1.00 0.00 H new ATOM 0 HA2 GLY A 665 4.063 2.766 -7.599 1.00 0.00 H new ATOM 0 HA3 GLY A 665 4.953 2.014 -8.908 1.00 0.00 H new ATOM 157 N GLN A 666 3.180 0.106 -6.880 1.00 0.00 N ATOM 158 CA GLN A 666 2.163 -0.985 -6.890 1.00 0.00 C ATOM 159 C GLN A 666 0.764 -0.395 -6.688 1.00 0.00 C ATOM 160 O GLN A 666 0.609 0.787 -6.453 1.00 0.00 O ATOM 161 CB GLN A 666 2.540 -1.889 -5.715 1.00 0.00 C ATOM 162 CG GLN A 666 2.978 -3.258 -6.243 1.00 0.00 C ATOM 163 CD GLN A 666 1.750 -4.045 -6.705 1.00 0.00 C ATOM 164 OE1 GLN A 666 1.035 -3.614 -7.587 1.00 0.00 O ATOM 165 NE2 GLN A 666 1.476 -5.190 -6.144 1.00 0.00 N ATOM 0 H GLN A 666 3.590 0.310 -5.969 1.00 0.00 H new ATOM 0 HA GLN A 666 2.147 -1.532 -7.833 1.00 0.00 H new ATOM 0 HB2 GLN A 666 3.346 -1.436 -5.138 1.00 0.00 H new ATOM 0 HB3 GLN A 666 1.690 -2.002 -5.042 1.00 0.00 H new ATOM 0 HG2 GLN A 666 3.676 -3.134 -7.071 1.00 0.00 H new ATOM 0 HG3 GLN A 666 3.504 -3.809 -5.463 1.00 0.00 H new ATOM 0 HE21 GLN A 666 2.077 -5.552 -5.403 1.00 0.00 H new ATOM 0 HE22 GLN A 666 0.661 -5.724 -6.446 1.00 0.00 H new ATOM 174 N LEU A 667 -0.256 -1.205 -6.782 1.00 0.00 N ATOM 175 CA LEU A 667 -1.640 -0.678 -6.599 1.00 0.00 C ATOM 176 C LEU A 667 -2.440 -1.584 -5.659 1.00 0.00 C ATOM 177 O LEU A 667 -3.110 -2.503 -6.085 1.00 0.00 O ATOM 178 CB LEU A 667 -2.256 -0.686 -7.999 1.00 0.00 C ATOM 179 CG LEU A 667 -1.963 0.642 -8.698 1.00 0.00 C ATOM 180 CD1 LEU A 667 -1.516 0.373 -10.136 1.00 0.00 C ATOM 181 CD2 LEU A 667 -3.229 1.500 -8.710 1.00 0.00 C ATOM 0 H LEU A 667 -0.192 -2.204 -6.977 1.00 0.00 H new ATOM 0 HA LEU A 667 -1.642 0.317 -6.155 1.00 0.00 H new ATOM 0 HB2 LEU A 667 -1.849 -1.512 -8.581 1.00 0.00 H new ATOM 0 HB3 LEU A 667 -3.333 -0.843 -7.932 1.00 0.00 H new ATOM 0 HG LEU A 667 -1.172 1.168 -8.164 1.00 0.00 H new ATOM 0 HD11 LEU A 667 -1.307 1.319 -10.635 1.00 0.00 H new ATOM 0 HD12 LEU A 667 -0.615 -0.240 -10.128 1.00 0.00 H new ATOM 0 HD13 LEU A 667 -2.307 -0.152 -10.671 1.00 0.00 H new ATOM 0 HD21 LEU A 667 -3.022 2.447 -9.208 1.00 0.00 H new ATOM 0 HD22 LEU A 667 -4.020 0.974 -9.245 1.00 0.00 H new ATOM 0 HD23 LEU A 667 -3.549 1.691 -7.686 1.00 0.00 H new ATOM 193 N VAL A 668 -2.383 -1.325 -4.381 1.00 0.00 N ATOM 194 CA VAL A 668 -3.147 -2.164 -3.414 1.00 0.00 C ATOM 195 C VAL A 668 -4.441 -1.445 -3.016 1.00 0.00 C ATOM 196 O VAL A 668 -4.616 -0.277 -3.292 1.00 0.00 O ATOM 197 CB VAL A 668 -2.222 -2.322 -2.205 1.00 0.00 C ATOM 198 CG1 VAL A 668 -0.803 -2.638 -2.684 1.00 0.00 C ATOM 199 CG2 VAL A 668 -2.207 -1.019 -1.396 1.00 0.00 C ATOM 0 H VAL A 668 -1.840 -0.568 -3.965 1.00 0.00 H new ATOM 0 HA VAL A 668 -3.431 -3.130 -3.831 1.00 0.00 H new ATOM 0 HB VAL A 668 -2.585 -3.136 -1.577 1.00 0.00 H new ATOM 0 HG11 VAL A 668 -0.145 -2.750 -1.823 1.00 0.00 H new ATOM 0 HG12 VAL A 668 -0.811 -3.565 -3.258 1.00 0.00 H new ATOM 0 HG13 VAL A 668 -0.442 -1.824 -3.313 1.00 0.00 H new ATOM 0 HG21 VAL A 668 -1.548 -1.133 -0.535 1.00 0.00 H new ATOM 0 HG22 VAL A 668 -1.846 -0.205 -2.024 1.00 0.00 H new ATOM 0 HG23 VAL A 668 -3.216 -0.792 -1.053 1.00 0.00 H new ATOM 209 N THR A 669 -5.344 -2.126 -2.370 1.00 0.00 N ATOM 210 CA THR A 669 -6.615 -1.461 -1.960 1.00 0.00 C ATOM 211 C THR A 669 -7.028 -1.927 -0.561 1.00 0.00 C ATOM 212 O THR A 669 -7.353 -3.079 -0.353 1.00 0.00 O ATOM 213 CB THR A 669 -7.649 -1.893 -3.001 1.00 0.00 C ATOM 214 OG1 THR A 669 -7.392 -3.232 -3.397 1.00 0.00 O ATOM 215 CG2 THR A 669 -7.564 -0.972 -4.219 1.00 0.00 C ATOM 0 H THR A 669 -5.260 -3.108 -2.108 1.00 0.00 H new ATOM 0 HA THR A 669 -6.516 -0.376 -1.916 1.00 0.00 H new ATOM 0 HB THR A 669 -8.648 -1.829 -2.569 1.00 0.00 H new ATOM 0 HG1 THR A 669 -7.277 -3.792 -2.601 1.00 0.00 H new ATOM 0 HG21 THR A 669 -8.301 -1.280 -4.960 1.00 0.00 H new ATOM 0 HG22 THR A 669 -7.764 0.055 -3.913 1.00 0.00 H new ATOM 0 HG23 THR A 669 -6.566 -1.033 -4.652 1.00 0.00 H new ATOM 287 N THR A 674 -8.140 3.047 -1.893 1.00 0.00 N ATOM 288 CA THR A 674 -7.245 2.872 -3.071 1.00 0.00 C ATOM 289 C THR A 674 -5.827 3.315 -2.708 1.00 0.00 C ATOM 290 O THR A 674 -5.590 4.464 -2.393 1.00 0.00 O ATOM 291 CB THR A 674 -7.834 3.782 -4.151 1.00 0.00 C ATOM 292 OG1 THR A 674 -9.252 3.710 -4.106 1.00 0.00 O ATOM 293 CG2 THR A 674 -7.340 3.333 -5.525 1.00 0.00 C ATOM 0 HA THR A 674 -7.185 1.836 -3.404 1.00 0.00 H new ATOM 0 HB THR A 674 -7.517 4.810 -3.974 1.00 0.00 H new ATOM 0 HG1 THR A 674 -9.538 3.443 -3.207 1.00 0.00 H new ATOM 0 HG21 THR A 674 -7.761 3.982 -6.293 1.00 0.00 H new ATOM 0 HG22 THR A 674 -6.252 3.391 -5.557 1.00 0.00 H new ATOM 0 HG23 THR A 674 -7.654 2.305 -5.707 1.00 0.00 H new ATOM 301 N TYR A 675 -4.881 2.416 -2.732 1.00 0.00 N ATOM 302 CA TYR A 675 -3.490 2.803 -2.366 1.00 0.00 C ATOM 303 C TYR A 675 -2.488 2.330 -3.421 1.00 0.00 C ATOM 304 O TYR A 675 -2.744 1.414 -4.175 1.00 0.00 O ATOM 305 CB TYR A 675 -3.231 2.107 -1.033 1.00 0.00 C ATOM 306 CG TYR A 675 -3.714 2.993 0.088 1.00 0.00 C ATOM 307 CD1 TYR A 675 -5.052 2.943 0.492 1.00 0.00 C ATOM 308 CD2 TYR A 675 -2.824 3.866 0.719 1.00 0.00 C ATOM 309 CE1 TYR A 675 -5.501 3.766 1.530 1.00 0.00 C ATOM 310 CE2 TYR A 675 -3.271 4.689 1.757 1.00 0.00 C ATOM 311 CZ TYR A 675 -4.610 4.640 2.164 1.00 0.00 C ATOM 312 OH TYR A 675 -5.051 5.453 3.188 1.00 0.00 O ATOM 0 H TYR A 675 -5.010 1.437 -2.987 1.00 0.00 H new ATOM 0 HA TYR A 675 -3.375 3.885 -2.301 1.00 0.00 H new ATOM 0 HB2 TYR A 675 -3.747 1.148 -1.003 1.00 0.00 H new ATOM 0 HB3 TYR A 675 -2.167 1.900 -0.917 1.00 0.00 H new ATOM 0 HD1 TYR A 675 -5.739 2.269 0.002 1.00 0.00 H new ATOM 0 HD2 TYR A 675 -1.791 3.905 0.405 1.00 0.00 H new ATOM 0 HE1 TYR A 675 -6.534 3.727 1.842 1.00 0.00 H new ATOM 0 HE2 TYR A 675 -2.583 5.363 2.245 1.00 0.00 H new ATOM 0 HH TYR A 675 -4.305 5.997 3.518 1.00 0.00 H new ATOM 322 N LYS A 676 -1.344 2.958 -3.473 1.00 0.00 N ATOM 323 CA LYS A 676 -0.307 2.562 -4.469 1.00 0.00 C ATOM 324 C LYS A 676 1.082 2.639 -3.818 1.00 0.00 C ATOM 325 O LYS A 676 1.460 3.650 -3.261 1.00 0.00 O ATOM 326 CB LYS A 676 -0.469 3.576 -5.613 1.00 0.00 C ATOM 327 CG LYS A 676 0.889 3.939 -6.224 1.00 0.00 C ATOM 328 CD LYS A 676 1.386 5.248 -5.608 1.00 0.00 C ATOM 329 CE LYS A 676 2.189 6.031 -6.651 1.00 0.00 C ATOM 330 NZ LYS A 676 1.172 6.562 -7.602 1.00 0.00 N ATOM 0 H LYS A 676 -1.082 3.733 -2.864 1.00 0.00 H new ATOM 0 HA LYS A 676 -0.416 1.540 -4.833 1.00 0.00 H new ATOM 0 HB2 LYS A 676 -1.118 3.160 -6.383 1.00 0.00 H new ATOM 0 HB3 LYS A 676 -0.955 4.477 -5.239 1.00 0.00 H new ATOM 0 HG2 LYS A 676 1.608 3.141 -6.040 1.00 0.00 H new ATOM 0 HG3 LYS A 676 0.798 4.044 -7.305 1.00 0.00 H new ATOM 0 HD2 LYS A 676 0.541 5.843 -5.262 1.00 0.00 H new ATOM 0 HD3 LYS A 676 2.007 5.040 -4.737 1.00 0.00 H new ATOM 0 HE2 LYS A 676 2.756 6.839 -6.188 1.00 0.00 H new ATOM 0 HE3 LYS A 676 2.908 5.388 -7.160 1.00 0.00 H new ATOM 0 HZ1 LYS A 676 1.486 7.484 -7.966 1.00 0.00 H new ATOM 0 HZ2 LYS A 676 1.057 5.898 -8.394 1.00 0.00 H new ATOM 0 HZ3 LYS A 676 0.263 6.675 -7.110 1.00 0.00 H new ATOM 344 N CYS A 677 1.843 1.578 -3.883 1.00 0.00 N ATOM 345 CA CYS A 677 3.202 1.595 -3.264 1.00 0.00 C ATOM 346 C CYS A 677 4.186 2.352 -4.160 1.00 0.00 C ATOM 347 O CYS A 677 3.951 2.539 -5.337 1.00 0.00 O ATOM 348 CB CYS A 677 3.607 0.126 -3.149 1.00 0.00 C ATOM 349 SG CYS A 677 4.510 -0.133 -1.601 1.00 0.00 S ATOM 0 H CYS A 677 1.583 0.702 -4.337 1.00 0.00 H new ATOM 0 HA CYS A 677 3.204 2.096 -2.296 1.00 0.00 H new ATOM 0 HB2 CYS A 677 2.722 -0.509 -3.177 1.00 0.00 H new ATOM 0 HB3 CYS A 677 4.230 -0.158 -3.997 1.00 0.00 H new ATOM 0 HG CYS A 677 3.666 -0.373 -0.642 1.00 0.00 H new ATOM 355 N LEU A 678 5.287 2.793 -3.610 1.00 0.00 N ATOM 356 CA LEU A 678 6.283 3.540 -4.431 1.00 0.00 C ATOM 357 C LEU A 678 7.661 2.874 -4.349 1.00 0.00 C ATOM 358 O LEU A 678 8.453 2.957 -5.267 1.00 0.00 O ATOM 359 CB LEU A 678 6.331 4.939 -3.816 1.00 0.00 C ATOM 360 CG LEU A 678 5.743 5.950 -4.801 1.00 0.00 C ATOM 361 CD1 LEU A 678 5.393 7.240 -4.060 1.00 0.00 C ATOM 362 CD2 LEU A 678 6.773 6.252 -5.892 1.00 0.00 C ATOM 0 H LEU A 678 5.539 2.668 -2.629 1.00 0.00 H new ATOM 0 HA LEU A 678 6.008 3.561 -5.485 1.00 0.00 H new ATOM 0 HB2 LEU A 678 5.769 4.957 -2.882 1.00 0.00 H new ATOM 0 HB3 LEU A 678 7.360 5.207 -3.575 1.00 0.00 H new ATOM 0 HG LEU A 678 4.842 5.536 -5.254 1.00 0.00 H new ATOM 0 HD11 LEU A 678 4.974 7.961 -4.762 1.00 0.00 H new ATOM 0 HD12 LEU A 678 4.662 7.025 -3.281 1.00 0.00 H new ATOM 0 HD13 LEU A 678 6.293 7.656 -3.608 1.00 0.00 H new ATOM 0 HD21 LEU A 678 6.357 6.973 -6.596 1.00 0.00 H new ATOM 0 HD22 LEU A 678 7.673 6.667 -5.438 1.00 0.00 H new ATOM 0 HD23 LEU A 678 7.024 5.332 -6.420 1.00 0.00 H new ATOM 374 N GLN A 679 7.956 2.218 -3.260 1.00 0.00 N ATOM 375 CA GLN A 679 9.288 1.555 -3.133 1.00 0.00 C ATOM 376 C GLN A 679 9.120 0.073 -2.764 1.00 0.00 C ATOM 377 O GLN A 679 8.202 -0.285 -2.054 1.00 0.00 O ATOM 378 CB GLN A 679 9.996 2.308 -2.006 1.00 0.00 C ATOM 379 CG GLN A 679 10.306 3.735 -2.459 1.00 0.00 C ATOM 380 CD GLN A 679 11.373 3.702 -3.555 1.00 0.00 C ATOM 381 OE1 GLN A 679 12.551 3.614 -3.270 1.00 0.00 O ATOM 382 NE2 GLN A 679 11.008 3.769 -4.806 1.00 0.00 N ATOM 0 H GLN A 679 7.337 2.112 -2.456 1.00 0.00 H new ATOM 0 HA GLN A 679 9.851 1.584 -4.066 1.00 0.00 H new ATOM 0 HB2 GLN A 679 9.367 2.327 -1.116 1.00 0.00 H new ATOM 0 HB3 GLN A 679 10.918 1.794 -1.734 1.00 0.00 H new ATOM 0 HG2 GLN A 679 9.401 4.214 -2.832 1.00 0.00 H new ATOM 0 HG3 GLN A 679 10.656 4.328 -1.614 1.00 0.00 H new ATOM 0 HE21 GLN A 679 10.019 3.843 -5.046 1.00 0.00 H new ATOM 0 HE22 GLN A 679 11.711 3.747 -5.544 1.00 0.00 H new ATOM 391 N PRO A 680 10.019 -0.747 -3.260 1.00 0.00 N ATOM 392 CA PRO A 680 9.969 -2.204 -2.976 1.00 0.00 C ATOM 393 C PRO A 680 10.146 -2.475 -1.479 1.00 0.00 C ATOM 394 O PRO A 680 11.184 -2.203 -0.911 1.00 0.00 O ATOM 395 CB PRO A 680 11.166 -2.741 -3.767 1.00 0.00 C ATOM 396 CG PRO A 680 11.861 -1.565 -4.480 1.00 0.00 C ATOM 397 CD PRO A 680 11.122 -0.269 -4.127 1.00 0.00 C ATOM 0 HA PRO A 680 9.021 -2.666 -3.251 1.00 0.00 H new ATOM 0 HB2 PRO A 680 11.865 -3.243 -3.098 1.00 0.00 H new ATOM 0 HB3 PRO A 680 10.835 -3.481 -4.496 1.00 0.00 H new ATOM 0 HG2 PRO A 680 12.905 -1.500 -4.172 1.00 0.00 H new ATOM 0 HG3 PRO A 680 11.856 -1.721 -5.559 1.00 0.00 H new ATOM 0 HD2 PRO A 680 11.769 0.437 -3.606 1.00 0.00 H new ATOM 0 HD3 PRO A 680 10.747 0.238 -5.016 1.00 0.00 H new ATOM 405 N HIS A 681 9.145 -3.020 -0.838 1.00 0.00 N ATOM 406 CA HIS A 681 9.267 -3.316 0.620 1.00 0.00 C ATOM 407 C HIS A 681 8.309 -4.443 1.014 1.00 0.00 C ATOM 408 O HIS A 681 7.909 -5.245 0.193 1.00 0.00 O ATOM 409 CB HIS A 681 8.884 -2.013 1.326 1.00 0.00 C ATOM 410 CG HIS A 681 9.876 -0.941 0.967 1.00 0.00 C ATOM 411 ND1 HIS A 681 11.232 -1.074 1.219 1.00 0.00 N ATOM 412 CD2 HIS A 681 9.725 0.283 0.364 1.00 0.00 C ATOM 413 CE1 HIS A 681 11.839 0.039 0.771 1.00 0.00 C ATOM 414 NE2 HIS A 681 10.965 0.900 0.241 1.00 0.00 N ATOM 0 H HIS A 681 8.251 -3.272 -1.260 1.00 0.00 H new ATOM 0 HA HIS A 681 10.271 -3.644 0.890 1.00 0.00 H new ATOM 0 HB2 HIS A 681 7.880 -1.708 1.031 1.00 0.00 H new ATOM 0 HB3 HIS A 681 8.868 -2.162 2.406 1.00 0.00 H new ATOM 0 HD1 HIS A 681 11.687 -1.871 1.664 1.00 0.00 H new ATOM 0 HD2 HIS A 681 8.786 0.703 0.035 1.00 0.00 H new ATOM 0 HE1 HIS A 681 12.903 0.216 0.832 1.00 0.00 H new ATOM 422 N THR A 682 7.941 -4.514 2.264 1.00 0.00 N ATOM 423 CA THR A 682 7.013 -5.594 2.708 1.00 0.00 C ATOM 424 C THR A 682 5.871 -5.004 3.542 1.00 0.00 C ATOM 425 O THR A 682 6.093 -4.287 4.497 1.00 0.00 O ATOM 426 CB THR A 682 7.872 -6.526 3.562 1.00 0.00 C ATOM 427 OG1 THR A 682 8.792 -7.213 2.728 1.00 0.00 O ATOM 428 CG2 THR A 682 6.975 -7.537 4.278 1.00 0.00 C ATOM 0 H THR A 682 8.242 -3.872 2.997 1.00 0.00 H new ATOM 0 HA THR A 682 6.555 -6.115 1.867 1.00 0.00 H new ATOM 0 HB THR A 682 8.418 -5.942 4.303 1.00 0.00 H new ATOM 0 HG1 THR A 682 9.345 -7.810 3.274 1.00 0.00 H new ATOM 0 HG21 THR A 682 7.589 -8.201 4.887 1.00 0.00 H new ATOM 0 HG22 THR A 682 6.269 -7.008 4.918 1.00 0.00 H new ATOM 0 HG23 THR A 682 6.427 -8.124 3.541 1.00 0.00 H new ATOM 436 N SER A 683 4.650 -5.309 3.191 1.00 0.00 N ATOM 437 CA SER A 683 3.497 -4.772 3.969 1.00 0.00 C ATOM 438 C SER A 683 3.214 -5.680 5.168 1.00 0.00 C ATOM 439 O SER A 683 3.266 -6.890 5.063 1.00 0.00 O ATOM 440 CB SER A 683 2.319 -4.783 2.994 1.00 0.00 C ATOM 441 OG SER A 683 2.625 -5.628 1.893 1.00 0.00 O ATOM 0 H SER A 683 4.402 -5.905 2.401 1.00 0.00 H new ATOM 0 HA SER A 683 3.686 -3.772 4.360 1.00 0.00 H new ATOM 0 HB2 SER A 683 1.419 -5.135 3.498 1.00 0.00 H new ATOM 0 HB3 SER A 683 2.113 -3.771 2.644 1.00 0.00 H new ATOM 0 HG SER A 683 2.259 -5.239 1.071 1.00 0.00 H new ATOM 447 N LEU A 684 2.921 -5.109 6.306 1.00 0.00 N ATOM 448 CA LEU A 684 2.643 -5.951 7.507 1.00 0.00 C ATOM 449 C LEU A 684 1.509 -5.345 8.343 1.00 0.00 C ATOM 450 O LEU A 684 0.935 -4.333 7.994 1.00 0.00 O ATOM 451 CB LEU A 684 3.964 -5.972 8.293 1.00 0.00 C ATOM 452 CG LEU A 684 4.063 -4.745 9.207 1.00 0.00 C ATOM 453 CD1 LEU A 684 5.447 -4.702 9.856 1.00 0.00 C ATOM 454 CD2 LEU A 684 3.850 -3.474 8.382 1.00 0.00 C ATOM 0 H LEU A 684 2.862 -4.102 6.456 1.00 0.00 H new ATOM 0 HA LEU A 684 2.318 -6.956 7.239 1.00 0.00 H new ATOM 0 HB2 LEU A 684 4.025 -6.883 8.889 1.00 0.00 H new ATOM 0 HB3 LEU A 684 4.806 -5.986 7.601 1.00 0.00 H new ATOM 0 HG LEU A 684 3.299 -4.809 9.982 1.00 0.00 H new ATOM 0 HD11 LEU A 684 5.517 -3.830 10.506 1.00 0.00 H new ATOM 0 HD12 LEU A 684 5.601 -5.606 10.445 1.00 0.00 H new ATOM 0 HD13 LEU A 684 6.211 -4.639 9.081 1.00 0.00 H new ATOM 0 HD21 LEU A 684 3.920 -2.602 9.032 1.00 0.00 H new ATOM 0 HD22 LEU A 684 4.614 -3.411 7.607 1.00 0.00 H new ATOM 0 HD23 LEU A 684 2.864 -3.502 7.918 1.00 0.00 H new ATOM 466 N ALA A 685 1.185 -5.964 9.446 1.00 0.00 N ATOM 467 CA ALA A 685 0.091 -5.434 10.309 1.00 0.00 C ATOM 468 C ALA A 685 0.477 -4.064 10.871 1.00 0.00 C ATOM 469 O ALA A 685 0.811 -3.930 12.032 1.00 0.00 O ATOM 470 CB ALA A 685 -0.055 -6.454 11.437 1.00 0.00 C ATOM 0 H ALA A 685 1.632 -6.815 9.787 1.00 0.00 H new ATOM 0 HA ALA A 685 -0.840 -5.300 9.758 1.00 0.00 H new ATOM 0 HB1 ALA A 685 -0.844 -6.134 12.117 1.00 0.00 H new ATOM 0 HB2 ALA A 685 -0.311 -7.427 11.017 1.00 0.00 H new ATOM 0 HB3 ALA A 685 0.886 -6.530 11.983 1.00 0.00 H new ATOM 476 N GLY A 686 0.431 -3.046 10.059 1.00 0.00 N ATOM 477 CA GLY A 686 0.792 -1.688 10.547 1.00 0.00 C ATOM 478 C GLY A 686 0.782 -0.707 9.375 1.00 0.00 C ATOM 479 O GLY A 686 0.464 0.454 9.530 1.00 0.00 O ATOM 0 H GLY A 686 0.159 -3.096 9.077 1.00 0.00 H new ATOM 0 HA2 GLY A 686 0.086 -1.365 11.312 1.00 0.00 H new ATOM 0 HA3 GLY A 686 1.778 -1.707 11.011 1.00 0.00 H new ATOM 483 N TRP A 687 1.124 -1.164 8.202 1.00 0.00 N ATOM 484 CA TRP A 687 1.131 -0.251 7.022 1.00 0.00 C ATOM 485 C TRP A 687 -0.263 -0.178 6.396 1.00 0.00 C ATOM 486 O TRP A 687 -0.407 0.008 5.203 1.00 0.00 O ATOM 487 CB TRP A 687 2.122 -0.878 6.042 1.00 0.00 C ATOM 488 CG TRP A 687 3.518 -0.639 6.518 1.00 0.00 C ATOM 489 CD1 TRP A 687 3.848 -0.060 7.697 1.00 0.00 C ATOM 490 CD2 TRP A 687 4.774 -0.962 5.854 1.00 0.00 C ATOM 491 NE1 TRP A 687 5.226 -0.007 7.797 1.00 0.00 N ATOM 492 CE2 TRP A 687 5.841 -0.550 6.685 1.00 0.00 C ATOM 493 CE3 TRP A 687 5.088 -1.565 4.622 1.00 0.00 C ATOM 494 CZ2 TRP A 687 7.174 -0.731 6.309 1.00 0.00 C ATOM 495 CZ3 TRP A 687 6.427 -1.749 4.240 1.00 0.00 C ATOM 496 CH2 TRP A 687 7.467 -1.332 5.082 1.00 0.00 C ATOM 0 H TRP A 687 1.398 -2.127 8.009 1.00 0.00 H new ATOM 0 HA TRP A 687 1.410 0.767 7.293 1.00 0.00 H new ATOM 0 HB2 TRP A 687 1.935 -1.948 5.955 1.00 0.00 H new ATOM 0 HB3 TRP A 687 1.987 -0.449 5.049 1.00 0.00 H new ATOM 0 HD1 TRP A 687 3.150 0.301 8.437 1.00 0.00 H new ATOM 0 HE1 TRP A 687 5.727 0.385 8.594 1.00 0.00 H new ATOM 0 HE3 TRP A 687 4.294 -1.889 3.966 1.00 0.00 H new ATOM 0 HZ2 TRP A 687 7.972 -0.409 6.962 1.00 0.00 H new ATOM 0 HZ3 TRP A 687 6.656 -2.214 3.293 1.00 0.00 H new ATOM 0 HH2 TRP A 687 8.495 -1.475 4.783 1.00 0.00 H new ATOM 507 N GLU A 688 -1.295 -0.321 7.183 1.00 0.00 N ATOM 508 CA GLU A 688 -2.673 -0.256 6.610 1.00 0.00 C ATOM 509 C GLU A 688 -3.173 1.195 6.566 1.00 0.00 C ATOM 510 O GLU A 688 -3.687 1.630 5.555 1.00 0.00 O ATOM 511 CB GLU A 688 -3.573 -1.119 7.513 1.00 0.00 C ATOM 512 CG GLU A 688 -2.753 -2.214 8.203 1.00 0.00 C ATOM 513 CD GLU A 688 -3.695 -3.292 8.742 1.00 0.00 C ATOM 514 OE1 GLU A 688 -4.840 -3.314 8.320 1.00 0.00 O ATOM 515 OE2 GLU A 688 -3.257 -4.076 9.567 1.00 0.00 O ATOM 0 H GLU A 688 -1.246 -0.479 8.190 1.00 0.00 H new ATOM 0 HA GLU A 688 -2.686 -0.627 5.585 1.00 0.00 H new ATOM 0 HB2 GLU A 688 -4.055 -0.491 8.262 1.00 0.00 H new ATOM 0 HB3 GLU A 688 -4.367 -1.572 6.919 1.00 0.00 H new ATOM 0 HG2 GLU A 688 -2.046 -2.653 7.499 1.00 0.00 H new ATOM 0 HG3 GLU A 688 -2.168 -1.787 9.017 1.00 0.00 H new ATOM 522 N PRO A 689 -3.007 1.913 7.655 1.00 0.00 N ATOM 523 CA PRO A 689 -3.453 3.325 7.703 1.00 0.00 C ATOM 524 C PRO A 689 -2.554 4.203 6.823 1.00 0.00 C ATOM 525 O PRO A 689 -2.750 5.398 6.721 1.00 0.00 O ATOM 526 CB PRO A 689 -3.275 3.681 9.182 1.00 0.00 C ATOM 527 CG PRO A 689 -2.720 2.449 9.922 1.00 0.00 C ATOM 528 CD PRO A 689 -2.385 1.369 8.885 1.00 0.00 C ATOM 0 HA PRO A 689 -4.469 3.475 7.339 1.00 0.00 H new ATOM 0 HB2 PRO A 689 -2.593 4.525 9.288 1.00 0.00 H new ATOM 0 HB3 PRO A 689 -4.228 3.985 9.615 1.00 0.00 H new ATOM 0 HG2 PRO A 689 -1.830 2.718 10.490 1.00 0.00 H new ATOM 0 HG3 PRO A 689 -3.453 2.074 10.636 1.00 0.00 H new ATOM 0 HD2 PRO A 689 -1.309 1.233 8.772 1.00 0.00 H new ATOM 0 HD3 PRO A 689 -2.802 0.399 9.158 1.00 0.00 H new ATOM 536 N SER A 690 -1.562 3.623 6.199 1.00 0.00 N ATOM 537 CA SER A 690 -0.645 4.426 5.339 1.00 0.00 C ATOM 538 C SER A 690 0.070 5.481 6.189 1.00 0.00 C ATOM 539 O SER A 690 0.000 6.665 5.925 1.00 0.00 O ATOM 540 CB SER A 690 -1.545 5.079 4.292 1.00 0.00 C ATOM 541 OG SER A 690 -1.971 6.355 4.754 1.00 0.00 O ATOM 0 H SER A 690 -1.348 2.627 6.248 1.00 0.00 H new ATOM 0 HA SER A 690 0.130 3.819 4.871 1.00 0.00 H new ATOM 0 HB2 SER A 690 -1.006 5.184 3.350 1.00 0.00 H new ATOM 0 HB3 SER A 690 -2.410 4.445 4.096 1.00 0.00 H new ATOM 0 HG SER A 690 -2.349 6.268 5.654 1.00 0.00 H new ATOM 547 N ASN A 691 0.755 5.056 7.216 1.00 0.00 N ATOM 548 CA ASN A 691 1.470 6.027 8.098 1.00 0.00 C ATOM 549 C ASN A 691 2.792 6.460 7.458 1.00 0.00 C ATOM 550 O ASN A 691 3.565 7.190 8.048 1.00 0.00 O ATOM 551 CB ASN A 691 1.741 5.272 9.404 1.00 0.00 C ATOM 552 CG ASN A 691 0.549 4.377 9.754 1.00 0.00 C ATOM 553 OD1 ASN A 691 -0.558 4.853 9.915 1.00 0.00 O ATOM 554 ND2 ASN A 691 0.732 3.091 9.881 1.00 0.00 N ATOM 0 H ASN A 691 0.851 4.077 7.484 1.00 0.00 H new ATOM 0 HA ASN A 691 0.881 6.929 8.262 1.00 0.00 H new ATOM 0 HB2 ASN A 691 2.642 4.667 9.303 1.00 0.00 H new ATOM 0 HB3 ASN A 691 1.922 5.981 10.212 1.00 0.00 H new ATOM 0 HD21 ASN A 691 -0.054 2.485 10.115 1.00 0.00 H new ATOM 0 HD22 ASN A 691 1.661 2.692 9.746 1.00 0.00 H new ATOM 561 N VAL A 692 3.064 6.018 6.262 1.00 0.00 N ATOM 562 CA VAL A 692 4.342 6.411 5.601 1.00 0.00 C ATOM 563 C VAL A 692 4.102 6.741 4.124 1.00 0.00 C ATOM 564 O VAL A 692 4.319 5.912 3.264 1.00 0.00 O ATOM 565 CB VAL A 692 5.253 5.191 5.737 1.00 0.00 C ATOM 566 CG1 VAL A 692 5.627 4.992 7.205 1.00 0.00 C ATOM 567 CG2 VAL A 692 4.520 3.949 5.229 1.00 0.00 C ATOM 0 H VAL A 692 2.460 5.404 5.715 1.00 0.00 H new ATOM 0 HA VAL A 692 4.781 7.300 6.055 1.00 0.00 H new ATOM 0 HB VAL A 692 6.157 5.348 5.149 1.00 0.00 H new ATOM 0 HG11 VAL A 692 6.276 4.122 7.300 1.00 0.00 H new ATOM 0 HG12 VAL A 692 6.149 5.876 7.571 1.00 0.00 H new ATOM 0 HG13 VAL A 692 4.723 4.836 7.793 1.00 0.00 H new ATOM 0 HG21 VAL A 692 5.169 3.079 5.326 1.00 0.00 H new ATOM 0 HG22 VAL A 692 3.615 3.794 5.817 1.00 0.00 H new ATOM 0 HG23 VAL A 692 4.252 4.087 4.181 1.00 0.00 H new ATOM 577 N PRO A 693 3.665 7.952 3.872 1.00 0.00 N ATOM 578 CA PRO A 693 3.400 8.394 2.483 1.00 0.00 C ATOM 579 C PRO A 693 4.683 8.333 1.650 1.00 0.00 C ATOM 580 O PRO A 693 4.648 8.344 0.435 1.00 0.00 O ATOM 581 CB PRO A 693 2.935 9.840 2.671 1.00 0.00 C ATOM 582 CG PRO A 693 2.953 10.174 4.176 1.00 0.00 C ATOM 583 CD PRO A 693 3.416 8.935 4.953 1.00 0.00 C ATOM 0 HA PRO A 693 2.673 7.776 1.957 1.00 0.00 H new ATOM 0 HB2 PRO A 693 3.588 10.521 2.125 1.00 0.00 H new ATOM 0 HB3 PRO A 693 1.931 9.969 2.267 1.00 0.00 H new ATOM 0 HG2 PRO A 693 3.623 11.012 4.368 1.00 0.00 H new ATOM 0 HG3 PRO A 693 1.960 10.477 4.507 1.00 0.00 H new ATOM 0 HD2 PRO A 693 4.316 9.134 5.535 1.00 0.00 H new ATOM 0 HD3 PRO A 693 2.655 8.586 5.651 1.00 0.00 H new ATOM 591 N ALA A 694 5.817 8.267 2.295 1.00 0.00 N ATOM 592 CA ALA A 694 7.101 8.204 1.541 1.00 0.00 C ATOM 593 C ALA A 694 7.050 7.067 0.518 1.00 0.00 C ATOM 594 O ALA A 694 7.580 7.171 -0.571 1.00 0.00 O ATOM 595 CB ALA A 694 8.167 7.926 2.599 1.00 0.00 C ATOM 0 H ALA A 694 5.909 8.254 3.311 1.00 0.00 H new ATOM 0 HA ALA A 694 7.306 9.122 0.990 1.00 0.00 H new ATOM 0 HB1 ALA A 694 9.145 7.865 2.122 1.00 0.00 H new ATOM 0 HB2 ALA A 694 8.170 8.732 3.333 1.00 0.00 H new ATOM 0 HB3 ALA A 694 7.947 6.982 3.098 1.00 0.00 H new ATOM 601 N LEU A 695 6.410 5.982 0.860 1.00 0.00 N ATOM 602 CA LEU A 695 6.315 4.837 -0.091 1.00 0.00 C ATOM 603 C LEU A 695 4.855 4.419 -0.264 1.00 0.00 C ATOM 604 O LEU A 695 4.535 3.553 -1.051 1.00 0.00 O ATOM 605 CB LEU A 695 7.123 3.705 0.552 1.00 0.00 C ATOM 606 CG LEU A 695 6.761 3.579 2.037 1.00 0.00 C ATOM 607 CD1 LEU A 695 5.295 3.156 2.181 1.00 0.00 C ATOM 608 CD2 LEU A 695 7.658 2.522 2.687 1.00 0.00 C ATOM 0 H LEU A 695 5.948 5.839 1.758 1.00 0.00 H new ATOM 0 HA LEU A 695 6.696 5.093 -1.080 1.00 0.00 H new ATOM 0 HB2 LEU A 695 6.920 2.765 0.039 1.00 0.00 H new ATOM 0 HB3 LEU A 695 8.190 3.902 0.445 1.00 0.00 H new ATOM 0 HG LEU A 695 6.908 4.542 2.527 1.00 0.00 H new ATOM 0 HD11 LEU A 695 5.044 3.068 3.238 1.00 0.00 H new ATOM 0 HD12 LEU A 695 4.653 3.904 1.716 1.00 0.00 H new ATOM 0 HD13 LEU A 695 5.144 2.194 1.691 1.00 0.00 H new ATOM 0 HD21 LEU A 695 7.404 2.429 3.743 1.00 0.00 H new ATOM 0 HD22 LEU A 695 7.508 1.563 2.192 1.00 0.00 H new ATOM 0 HD23 LEU A 695 8.702 2.821 2.590 1.00 0.00 H new ATOM 620 N TRP A 696 3.966 5.024 0.472 1.00 0.00 N ATOM 621 CA TRP A 696 2.529 4.656 0.352 1.00 0.00 C ATOM 622 C TRP A 696 1.716 5.846 -0.159 1.00 0.00 C ATOM 623 O TRP A 696 1.208 6.640 0.608 1.00 0.00 O ATOM 624 CB TRP A 696 2.097 4.282 1.770 1.00 0.00 C ATOM 625 CG TRP A 696 2.180 2.801 1.941 1.00 0.00 C ATOM 626 CD1 TRP A 696 2.697 2.171 3.023 1.00 0.00 C ATOM 627 CD2 TRP A 696 1.745 1.755 1.027 1.00 0.00 C ATOM 628 NE1 TRP A 696 2.605 0.805 2.829 1.00 0.00 N ATOM 629 CE2 TRP A 696 2.025 0.498 1.614 1.00 0.00 C ATOM 630 CE3 TRP A 696 1.137 1.774 -0.241 1.00 0.00 C ATOM 631 CZ2 TRP A 696 1.716 -0.697 0.964 1.00 0.00 C ATOM 632 CZ3 TRP A 696 0.825 0.573 -0.898 1.00 0.00 C ATOM 633 CH2 TRP A 696 1.114 -0.660 -0.296 1.00 0.00 C ATOM 0 H TRP A 696 4.172 5.757 1.151 1.00 0.00 H new ATOM 0 HA TRP A 696 2.371 3.840 -0.353 1.00 0.00 H new ATOM 0 HB2 TRP A 696 2.736 4.779 2.500 1.00 0.00 H new ATOM 0 HB3 TRP A 696 1.078 4.624 1.953 1.00 0.00 H new ATOM 0 HD1 TRP A 696 3.113 2.656 3.894 1.00 0.00 H new ATOM 0 HE1 TRP A 696 2.926 0.109 3.502 1.00 0.00 H new ATOM 0 HE3 TRP A 696 0.909 2.718 -0.712 1.00 0.00 H new ATOM 0 HZ2 TRP A 696 1.941 -1.644 1.432 1.00 0.00 H new ATOM 0 HZ3 TRP A 696 0.360 0.599 -1.872 1.00 0.00 H new ATOM 0 HH2 TRP A 696 0.871 -1.580 -0.806 1.00 0.00 H new ATOM 644 N GLN A 697 1.581 5.974 -1.450 1.00 0.00 N ATOM 645 CA GLN A 697 0.793 7.108 -2.007 1.00 0.00 C ATOM 646 C GLN A 697 -0.612 6.623 -2.366 1.00 0.00 C ATOM 647 O GLN A 697 -0.789 5.812 -3.252 1.00 0.00 O ATOM 648 CB GLN A 697 1.556 7.545 -3.259 1.00 0.00 C ATOM 649 CG GLN A 697 0.644 8.392 -4.148 1.00 0.00 C ATOM 650 CD GLN A 697 1.379 9.668 -4.562 1.00 0.00 C ATOM 651 OE1 GLN A 697 1.696 10.496 -3.732 1.00 0.00 O ATOM 652 NE2 GLN A 697 1.666 9.861 -5.820 1.00 0.00 N ATOM 0 H GLN A 697 1.982 5.342 -2.143 1.00 0.00 H new ATOM 0 HA GLN A 697 0.680 7.932 -1.302 1.00 0.00 H new ATOM 0 HB2 GLN A 697 2.439 8.118 -2.977 1.00 0.00 H new ATOM 0 HB3 GLN A 697 1.905 6.670 -3.808 1.00 0.00 H new ATOM 0 HG2 GLN A 697 0.351 7.825 -5.032 1.00 0.00 H new ATOM 0 HG3 GLN A 697 -0.272 8.644 -3.613 1.00 0.00 H new ATOM 0 HE21 GLN A 697 1.399 9.165 -6.516 1.00 0.00 H new ATOM 0 HE22 GLN A 697 2.157 10.708 -6.107 1.00 0.00 H new ATOM 661 N LEU A 698 -1.610 7.097 -1.674 1.00 0.00 N ATOM 662 CA LEU A 698 -2.996 6.644 -1.973 1.00 0.00 C ATOM 663 C LEU A 698 -3.662 7.567 -2.996 1.00 0.00 C ATOM 664 O LEU A 698 -3.091 8.549 -3.427 1.00 0.00 O ATOM 665 CB LEU A 698 -3.731 6.686 -0.627 1.00 0.00 C ATOM 666 CG LEU A 698 -4.220 8.108 -0.335 1.00 0.00 C ATOM 667 CD1 LEU A 698 -5.737 8.175 -0.524 1.00 0.00 C ATOM 668 CD2 LEU A 698 -3.871 8.480 1.108 1.00 0.00 C ATOM 0 H LEU A 698 -1.526 7.776 -0.917 1.00 0.00 H new ATOM 0 HA LEU A 698 -3.014 5.646 -2.411 1.00 0.00 H new ATOM 0 HB2 LEU A 698 -4.577 5.999 -0.645 1.00 0.00 H new ATOM 0 HB3 LEU A 698 -3.066 6.352 0.169 1.00 0.00 H new ATOM 0 HG LEU A 698 -3.737 8.806 -1.019 1.00 0.00 H new ATOM 0 HD11 LEU A 698 -6.085 9.187 -0.316 1.00 0.00 H new ATOM 0 HD12 LEU A 698 -5.988 7.909 -1.551 1.00 0.00 H new ATOM 0 HD13 LEU A 698 -6.220 7.477 0.160 1.00 0.00 H new ATOM 0 HD21 LEU A 698 -4.218 9.492 1.317 1.00 0.00 H new ATOM 0 HD22 LEU A 698 -4.355 7.782 1.791 1.00 0.00 H new ATOM 0 HD23 LEU A 698 -2.791 8.432 1.245 1.00 0.00 H new ATOM 680 N GLN A 699 -4.866 7.253 -3.384 1.00 0.00 N ATOM 681 CA GLN A 699 -5.578 8.106 -4.379 1.00 0.00 C ATOM 682 C GLN A 699 -7.092 7.972 -4.203 1.00 0.00 C ATOM 683 CB GLN A 699 -5.150 7.565 -5.744 1.00 0.00 C ATOM 684 CG GLN A 699 -3.630 7.670 -5.886 1.00 0.00 C ATOM 685 CD GLN A 699 -3.249 7.544 -7.362 1.00 0.00 C ATOM 686 OE1 GLN A 699 -2.865 8.512 -7.988 1.00 0.00 O ATOM 687 NE2 GLN A 699 -3.340 6.382 -7.948 1.00 0.00 N ATOM 0 H GLN A 699 -5.390 6.442 -3.055 1.00 0.00 H new ATOM 0 HA GLN A 699 -5.336 9.163 -4.264 1.00 0.00 H new ATOM 0 HB2 GLN A 699 -5.464 6.527 -5.849 1.00 0.00 H new ATOM 0 HB3 GLN A 699 -5.639 8.128 -6.539 1.00 0.00 H new ATOM 0 HG2 GLN A 699 -3.281 8.623 -5.489 1.00 0.00 H new ATOM 0 HG3 GLN A 699 -3.144 6.886 -5.305 1.00 0.00 H new ATOM 0 HE21 GLN A 699 -3.662 5.570 -7.422 1.00 0.00 H new ATOM 0 HE22 GLN A 699 -3.089 6.286 -8.932 1.00 0.00 H new