USER MOD reduce.3.24.130724 H: found=0, std=0, add=238, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 241 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 658 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 665 SER OG : rot 180:sc= 0 USER MOD Single : A 667 LYS NZ :NH3+ 148:sc= 0 (180deg=-0.0384) USER MOD Single : A 668 ASN : amide:sc= 0.0521 K(o=0.052,f=-2.9!) USER MOD Single : A 671 ASN : amide:sc= 0.769 K(o=0.77,f=0) USER MOD Single : A 674 ASN : amide:sc= -1.34 K(o=-1.3,f=-2!) USER MOD Single : A 676 THR OG1 : rot 180:sc= 0 USER MOD Single : A 677 ASN : amide:sc= -0.372 K(o=-0.37,f=-1.6) USER MOD Single : A 681 TYR OH : rot 180:sc= 0 USER MOD Single : A 683 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 657 17.903 -7.044 -1.887 1.00 0.00 N ATOM 2 CA GLU A 657 16.689 -7.006 -1.022 1.00 0.00 C ATOM 3 C GLU A 657 16.481 -5.596 -0.462 1.00 0.00 C ATOM 4 O GLU A 657 17.385 -4.783 -0.452 1.00 0.00 O ATOM 5 CB GLU A 657 16.977 -7.994 0.109 1.00 0.00 C ATOM 6 CG GLU A 657 16.595 -9.407 -0.337 1.00 0.00 C ATOM 7 CD GLU A 657 17.821 -10.106 -0.927 1.00 0.00 C ATOM 8 OE1 GLU A 657 18.235 -9.720 -2.008 1.00 0.00 O ATOM 9 OE2 GLU A 657 18.326 -11.015 -0.288 1.00 0.00 O ATOM 0 HA GLU A 657 15.784 -7.266 -1.571 1.00 0.00 H new ATOM 0 HB2 GLU A 657 18.033 -7.959 0.377 1.00 0.00 H new ATOM 0 HB3 GLU A 657 16.413 -7.718 1.000 1.00 0.00 H new ATOM 0 HG2 GLU A 657 16.212 -9.976 0.510 1.00 0.00 H new ATOM 0 HG3 GLU A 657 15.797 -9.362 -1.078 1.00 0.00 H new ATOM 18 N LYS A 658 15.295 -5.301 0.005 1.00 0.00 N ATOM 19 CA LYS A 658 15.019 -3.943 0.568 1.00 0.00 C ATOM 20 C LYS A 658 15.438 -2.855 -0.427 1.00 0.00 C ATOM 21 O LYS A 658 15.769 -3.134 -1.564 1.00 0.00 O ATOM 22 CB LYS A 658 15.861 -3.859 1.843 1.00 0.00 C ATOM 23 CG LYS A 658 15.176 -4.647 2.960 1.00 0.00 C ATOM 24 CD LYS A 658 15.690 -4.160 4.317 1.00 0.00 C ATOM 25 CE LYS A 658 17.086 -4.737 4.570 1.00 0.00 C ATOM 26 NZ LYS A 658 17.809 -3.675 5.326 1.00 0.00 N ATOM 0 H LYS A 658 14.503 -5.943 0.021 1.00 0.00 H new ATOM 0 HA LYS A 658 13.959 -3.792 0.770 1.00 0.00 H new ATOM 0 HB2 LYS A 658 16.858 -4.259 1.660 1.00 0.00 H new ATOM 0 HB3 LYS A 658 15.985 -2.818 2.141 1.00 0.00 H new ATOM 0 HG2 LYS A 658 14.095 -4.518 2.901 1.00 0.00 H new ATOM 0 HG3 LYS A 658 15.377 -5.712 2.844 1.00 0.00 H new ATOM 0 HD2 LYS A 658 15.726 -3.071 4.335 1.00 0.00 H new ATOM 0 HD3 LYS A 658 15.008 -4.469 5.109 1.00 0.00 H new ATOM 0 HE2 LYS A 658 17.033 -5.663 5.143 1.00 0.00 H new ATOM 0 HE3 LYS A 658 17.593 -4.970 3.634 1.00 0.00 H new ATOM 0 HZ1 LYS A 658 18.775 -3.996 5.537 1.00 0.00 H new ATOM 0 HZ2 LYS A 658 17.850 -2.808 4.753 1.00 0.00 H new ATOM 0 HZ3 LYS A 658 17.307 -3.479 6.216 1.00 0.00 H new ATOM 40 N ASP A 659 15.429 -1.618 -0.005 1.00 0.00 N ATOM 41 CA ASP A 659 15.828 -0.511 -0.923 1.00 0.00 C ATOM 42 C ASP A 659 17.283 -0.686 -1.363 1.00 0.00 C ATOM 43 O ASP A 659 18.045 -1.405 -0.745 1.00 0.00 O ATOM 44 CB ASP A 659 15.671 0.768 -0.096 1.00 0.00 C ATOM 45 CG ASP A 659 14.336 1.435 -0.434 1.00 0.00 C ATOM 46 OD1 ASP A 659 14.295 2.176 -1.403 1.00 0.00 O ATOM 47 OD2 ASP A 659 13.378 1.194 0.281 1.00 0.00 O ATOM 0 H ASP A 659 15.163 -1.326 0.935 1.00 0.00 H new ATOM 0 HA ASP A 659 15.222 -0.489 -1.829 1.00 0.00 H new ATOM 0 HB2 ASP A 659 15.713 0.533 0.968 1.00 0.00 H new ATOM 0 HB3 ASP A 659 16.494 1.452 -0.304 1.00 0.00 H new ATOM 52 N LEU A 660 17.675 -0.035 -2.424 1.00 0.00 N ATOM 53 CA LEU A 660 19.084 -0.164 -2.902 1.00 0.00 C ATOM 54 C LEU A 660 19.998 0.774 -2.114 1.00 0.00 C ATOM 55 O LEU A 660 21.197 0.581 -2.050 1.00 0.00 O ATOM 56 CB LEU A 660 19.043 0.234 -4.378 1.00 0.00 C ATOM 57 CG LEU A 660 18.244 -0.806 -5.166 1.00 0.00 C ATOM 58 CD1 LEU A 660 16.771 -0.394 -5.208 1.00 0.00 C ATOM 59 CD2 LEU A 660 18.790 -0.892 -6.593 1.00 0.00 C ATOM 0 H LEU A 660 17.082 0.580 -2.981 1.00 0.00 H new ATOM 0 HA LEU A 660 19.475 -1.172 -2.766 1.00 0.00 H new ATOM 0 HB2 LEU A 660 18.587 1.218 -4.488 1.00 0.00 H new ATOM 0 HB3 LEU A 660 20.056 0.306 -4.774 1.00 0.00 H new ATOM 0 HG LEU A 660 18.335 -1.778 -4.682 1.00 0.00 H new ATOM 0 HD11 LEU A 660 16.202 -1.135 -5.769 1.00 0.00 H new ATOM 0 HD12 LEU A 660 16.382 -0.331 -4.192 1.00 0.00 H new ATOM 0 HD13 LEU A 660 16.679 0.578 -5.693 1.00 0.00 H new ATOM 0 HD21 LEU A 660 18.222 -1.633 -7.156 1.00 0.00 H new ATOM 0 HD22 LEU A 660 18.698 0.080 -7.077 1.00 0.00 H new ATOM 0 HD23 LEU A 660 19.839 -1.185 -6.564 1.00 0.00 H new ATOM 71 N LEU A 661 19.439 1.790 -1.523 1.00 0.00 N ATOM 72 CA LEU A 661 20.260 2.756 -0.740 1.00 0.00 C ATOM 73 C LEU A 661 20.417 2.291 0.710 1.00 0.00 C ATOM 74 O LEU A 661 20.681 3.079 1.597 1.00 0.00 O ATOM 75 CB LEU A 661 19.468 4.053 -0.794 1.00 0.00 C ATOM 76 CG LEU A 661 19.680 4.774 -2.135 1.00 0.00 C ATOM 77 CD1 LEU A 661 20.624 5.958 -1.929 1.00 0.00 C ATOM 78 CD2 LEU A 661 20.276 3.844 -3.206 1.00 0.00 C ATOM 0 H LEU A 661 18.440 1.996 -1.548 1.00 0.00 H new ATOM 0 HA LEU A 661 21.268 2.859 -1.142 1.00 0.00 H new ATOM 0 HB2 LEU A 661 18.408 3.842 -0.655 1.00 0.00 H new ATOM 0 HB3 LEU A 661 19.774 4.704 0.025 1.00 0.00 H new ATOM 0 HG LEU A 661 18.704 5.110 -2.485 1.00 0.00 H new ATOM 0 HD11 LEU A 661 20.776 6.471 -2.878 1.00 0.00 H new ATOM 0 HD12 LEU A 661 20.188 6.650 -1.208 1.00 0.00 H new ATOM 0 HD13 LEU A 661 21.582 5.598 -1.553 1.00 0.00 H new ATOM 0 HD21 LEU A 661 20.408 4.397 -4.136 1.00 0.00 H new ATOM 0 HD22 LEU A 661 21.242 3.470 -2.866 1.00 0.00 H new ATOM 0 HD23 LEU A 661 19.601 3.005 -3.376 1.00 0.00 H new ATOM 90 N ALA A 662 20.262 1.020 0.955 1.00 0.00 N ATOM 91 CA ALA A 662 20.408 0.502 2.340 1.00 0.00 C ATOM 92 C ALA A 662 21.821 0.783 2.838 1.00 0.00 C ATOM 93 O ALA A 662 22.773 0.133 2.453 1.00 0.00 O ATOM 94 CB ALA A 662 20.159 -1.003 2.235 1.00 0.00 C ATOM 0 H ALA A 662 20.040 0.316 0.251 1.00 0.00 H new ATOM 0 HA ALA A 662 19.716 0.971 3.040 1.00 0.00 H new ATOM 0 HB1 ALA A 662 20.250 -1.457 3.222 1.00 0.00 H new ATOM 0 HB2 ALA A 662 19.156 -1.180 1.846 1.00 0.00 H new ATOM 0 HB3 ALA A 662 20.893 -1.447 1.562 1.00 0.00 H new ATOM 100 N LEU A 663 21.957 1.759 3.685 1.00 0.00 N ATOM 101 CA LEU A 663 23.307 2.116 4.217 1.00 0.00 C ATOM 102 C LEU A 663 23.977 0.886 4.831 1.00 0.00 C ATOM 103 O LEU A 663 25.187 0.806 4.920 1.00 0.00 O ATOM 104 CB LEU A 663 23.047 3.177 5.288 1.00 0.00 C ATOM 105 CG LEU A 663 22.495 4.442 4.628 1.00 0.00 C ATOM 106 CD1 LEU A 663 21.650 5.219 5.639 1.00 0.00 C ATOM 107 CD2 LEU A 663 23.658 5.319 4.158 1.00 0.00 C ATOM 0 H LEU A 663 21.190 2.331 4.037 1.00 0.00 H new ATOM 0 HA LEU A 663 23.973 2.482 3.436 1.00 0.00 H new ATOM 0 HB2 LEU A 663 22.338 2.799 6.025 1.00 0.00 H new ATOM 0 HB3 LEU A 663 23.970 3.405 5.821 1.00 0.00 H new ATOM 0 HG LEU A 663 21.877 4.166 3.774 1.00 0.00 H new ATOM 0 HD11 LEU A 663 21.257 6.120 5.168 1.00 0.00 H new ATOM 0 HD12 LEU A 663 20.822 4.595 5.977 1.00 0.00 H new ATOM 0 HD13 LEU A 663 22.268 5.496 6.493 1.00 0.00 H new ATOM 0 HD21 LEU A 663 23.267 6.221 3.687 1.00 0.00 H new ATOM 0 HD22 LEU A 663 24.275 5.594 5.013 1.00 0.00 H new ATOM 0 HD23 LEU A 663 24.262 4.767 3.438 1.00 0.00 H new ATOM 119 N ASP A 664 23.200 -0.079 5.234 1.00 0.00 N ATOM 120 CA ASP A 664 23.793 -1.316 5.818 1.00 0.00 C ATOM 121 C ASP A 664 24.506 -2.101 4.715 1.00 0.00 C ATOM 122 O ASP A 664 25.482 -2.783 4.952 1.00 0.00 O ATOM 123 CB ASP A 664 22.606 -2.109 6.367 1.00 0.00 C ATOM 124 CG ASP A 664 23.024 -2.833 7.648 1.00 0.00 C ATOM 125 OD1 ASP A 664 23.892 -3.686 7.568 1.00 0.00 O ATOM 126 OD2 ASP A 664 22.469 -2.521 8.689 1.00 0.00 O ATOM 0 H ASP A 664 22.181 -0.066 5.185 1.00 0.00 H new ATOM 0 HA ASP A 664 24.525 -1.107 6.598 1.00 0.00 H new ATOM 0 HB2 ASP A 664 21.771 -1.439 6.571 1.00 0.00 H new ATOM 0 HB3 ASP A 664 22.262 -2.830 5.625 1.00 0.00 H new ATOM 131 N SER A 665 24.020 -1.997 3.504 1.00 0.00 N ATOM 132 CA SER A 665 24.662 -2.721 2.370 1.00 0.00 C ATOM 133 C SER A 665 25.676 -1.812 1.672 1.00 0.00 C ATOM 134 O SER A 665 26.605 -2.271 1.040 1.00 0.00 O ATOM 135 CB SER A 665 23.515 -3.070 1.423 1.00 0.00 C ATOM 136 OG SER A 665 23.969 -4.014 0.462 1.00 0.00 O ATOM 0 H SER A 665 23.203 -1.440 3.253 1.00 0.00 H new ATOM 0 HA SER A 665 25.203 -3.608 2.699 1.00 0.00 H new ATOM 0 HB2 SER A 665 22.676 -3.481 1.985 1.00 0.00 H new ATOM 0 HB3 SER A 665 23.154 -2.171 0.924 1.00 0.00 H new ATOM 0 HG SER A 665 23.235 -4.241 -0.146 1.00 0.00 H new ATOM 142 N TRP A 666 25.506 -0.524 1.793 1.00 0.00 N ATOM 143 CA TRP A 666 26.450 0.442 1.157 1.00 0.00 C ATOM 144 C TRP A 666 27.743 0.542 1.966 1.00 0.00 C ATOM 145 O TRP A 666 28.804 0.782 1.423 1.00 0.00 O ATOM 146 CB TRP A 666 25.712 1.777 1.199 1.00 0.00 C ATOM 147 CG TRP A 666 24.970 1.969 -0.074 1.00 0.00 C ATOM 148 CD1 TRP A 666 23.721 1.526 -0.348 1.00 0.00 C ATOM 149 CD2 TRP A 666 25.431 2.651 -1.252 1.00 0.00 C ATOM 150 NE1 TRP A 666 23.393 1.904 -1.641 1.00 0.00 N ATOM 151 CE2 TRP A 666 24.425 2.604 -2.240 1.00 0.00 C ATOM 152 CE3 TRP A 666 26.628 3.299 -1.541 1.00 0.00 C ATOM 153 CZ2 TRP A 666 24.608 3.192 -3.491 1.00 0.00 C ATOM 154 CZ3 TRP A 666 26.826 3.897 -2.797 1.00 0.00 C ATOM 155 CH2 TRP A 666 25.817 3.842 -3.772 1.00 0.00 C ATOM 0 H TRP A 666 24.742 -0.093 2.313 1.00 0.00 H new ATOM 0 HA TRP A 666 26.728 0.141 0.147 1.00 0.00 H new ATOM 0 HB2 TRP A 666 25.022 1.797 2.042 1.00 0.00 H new ATOM 0 HB3 TRP A 666 26.420 2.592 1.347 1.00 0.00 H new ATOM 0 HD1 TRP A 666 23.086 0.971 0.327 1.00 0.00 H new ATOM 0 HE1 TRP A 666 22.503 1.693 -2.093 1.00 0.00 H new ATOM 0 HE3 TRP A 666 27.409 3.343 -0.796 1.00 0.00 H new ATOM 0 HZ2 TRP A 666 23.827 3.147 -4.235 1.00 0.00 H new ATOM 0 HZ3 TRP A 666 27.757 4.400 -3.013 1.00 0.00 H new ATOM 0 HH2 TRP A 666 25.973 4.300 -4.737 1.00 0.00 H new ATOM 166 N LYS A 667 27.659 0.385 3.261 1.00 0.00 N ATOM 167 CA LYS A 667 28.886 0.496 4.110 1.00 0.00 C ATOM 168 C LYS A 667 30.037 -0.307 3.491 1.00 0.00 C ATOM 169 O LYS A 667 31.193 0.035 3.645 1.00 0.00 O ATOM 170 CB LYS A 667 28.492 -0.067 5.475 1.00 0.00 C ATOM 171 CG LYS A 667 27.663 0.968 6.237 1.00 0.00 C ATOM 172 CD LYS A 667 28.571 1.756 7.184 1.00 0.00 C ATOM 173 CE LYS A 667 27.850 3.025 7.646 1.00 0.00 C ATOM 174 NZ LYS A 667 28.105 4.023 6.570 1.00 0.00 N ATOM 0 H LYS A 667 26.797 0.185 3.768 1.00 0.00 H new ATOM 0 HA LYS A 667 29.235 1.525 4.193 1.00 0.00 H new ATOM 0 HB2 LYS A 667 27.919 -0.986 5.349 1.00 0.00 H new ATOM 0 HB3 LYS A 667 29.385 -0.324 6.045 1.00 0.00 H new ATOM 0 HG2 LYS A 667 27.176 1.646 5.536 1.00 0.00 H new ATOM 0 HG3 LYS A 667 26.874 0.472 6.802 1.00 0.00 H new ATOM 0 HD2 LYS A 667 28.836 1.142 8.045 1.00 0.00 H new ATOM 0 HD3 LYS A 667 29.501 2.017 6.679 1.00 0.00 H new ATOM 0 HE2 LYS A 667 26.782 2.848 7.776 1.00 0.00 H new ATOM 0 HE3 LYS A 667 28.235 3.371 8.605 1.00 0.00 H new ATOM 0 HZ1 LYS A 667 27.291 4.666 6.492 1.00 0.00 H new ATOM 0 HZ2 LYS A 667 28.958 4.571 6.800 1.00 0.00 H new ATOM 0 HZ3 LYS A 667 28.244 3.530 5.665 1.00 0.00 H new ATOM 188 N ASN A 668 29.731 -1.359 2.782 1.00 0.00 N ATOM 189 CA ASN A 668 30.810 -2.165 2.143 1.00 0.00 C ATOM 190 C ASN A 668 31.463 -1.352 1.019 1.00 0.00 C ATOM 191 O ASN A 668 32.668 -1.369 0.855 1.00 0.00 O ATOM 192 CB ASN A 668 30.117 -3.434 1.615 1.00 0.00 C ATOM 193 CG ASN A 668 29.829 -3.314 0.112 1.00 0.00 C ATOM 194 OD1 ASN A 668 30.735 -3.349 -0.696 1.00 0.00 O ATOM 195 ND2 ASN A 668 28.598 -3.174 -0.295 1.00 0.00 N ATOM 0 H ASN A 668 28.782 -1.695 2.618 1.00 0.00 H new ATOM 0 HA ASN A 668 31.610 -2.429 2.835 1.00 0.00 H new ATOM 0 HB2 ASN A 668 30.749 -4.303 1.800 1.00 0.00 H new ATOM 0 HB3 ASN A 668 29.185 -3.597 2.156 1.00 0.00 H new ATOM 0 HD21 ASN A 668 28.396 -3.094 -1.292 1.00 0.00 H new ATOM 0 HD22 ASN A 668 27.837 -3.145 0.383 1.00 0.00 H new ATOM 202 N LEU A 669 30.690 -0.631 0.252 1.00 0.00 N ATOM 203 CA LEU A 669 31.270 0.193 -0.847 1.00 0.00 C ATOM 204 C LEU A 669 31.999 1.412 -0.273 1.00 0.00 C ATOM 205 O LEU A 669 33.046 1.794 -0.757 1.00 0.00 O ATOM 206 CB LEU A 669 30.071 0.644 -1.681 1.00 0.00 C ATOM 207 CG LEU A 669 30.491 0.758 -3.149 1.00 0.00 C ATOM 208 CD1 LEU A 669 29.372 0.231 -4.048 1.00 0.00 C ATOM 209 CD2 LEU A 669 30.770 2.225 -3.488 1.00 0.00 C ATOM 0 H LEU A 669 29.675 -0.577 0.340 1.00 0.00 H new ATOM 0 HA LEU A 669 31.996 -0.367 -1.436 1.00 0.00 H new ATOM 0 HB2 LEU A 669 29.253 -0.069 -1.579 1.00 0.00 H new ATOM 0 HB3 LEU A 669 29.703 1.604 -1.320 1.00 0.00 H new ATOM 0 HG LEU A 669 31.393 0.168 -3.313 1.00 0.00 H new ATOM 0 HD11 LEU A 669 29.675 0.314 -5.092 1.00 0.00 H new ATOM 0 HD12 LEU A 669 29.175 -0.814 -3.809 1.00 0.00 H new ATOM 0 HD13 LEU A 669 28.468 0.817 -3.885 1.00 0.00 H new ATOM 0 HD21 LEU A 669 31.069 2.306 -4.533 1.00 0.00 H new ATOM 0 HD22 LEU A 669 29.869 2.815 -3.322 1.00 0.00 H new ATOM 0 HD23 LEU A 669 31.571 2.600 -2.851 1.00 0.00 H new ATOM 221 N TRP A 670 31.464 2.041 0.742 1.00 0.00 N ATOM 222 CA TRP A 670 32.157 3.235 1.309 1.00 0.00 C ATOM 223 C TRP A 670 33.505 2.816 1.896 1.00 0.00 C ATOM 224 O TRP A 670 34.453 3.575 1.885 1.00 0.00 O ATOM 225 CB TRP A 670 31.232 3.778 2.398 1.00 0.00 C ATOM 226 CG TRP A 670 30.080 4.535 1.806 1.00 0.00 C ATOM 227 CD1 TRP A 670 28.982 4.896 2.504 1.00 0.00 C ATOM 228 CD2 TRP A 670 29.878 5.034 0.444 1.00 0.00 C ATOM 229 NE1 TRP A 670 28.123 5.587 1.672 1.00 0.00 N ATOM 230 CE2 TRP A 670 28.628 5.698 0.393 1.00 0.00 C ATOM 231 CE3 TRP A 670 30.641 4.982 -0.741 1.00 0.00 C ATOM 232 CZ2 TRP A 670 28.155 6.286 -0.780 1.00 0.00 C ATOM 233 CZ3 TRP A 670 30.166 5.574 -1.922 1.00 0.00 C ATOM 234 CH2 TRP A 670 28.926 6.225 -1.941 1.00 0.00 C ATOM 0 H TRP A 670 30.588 1.783 1.197 1.00 0.00 H new ATOM 0 HA TRP A 670 32.355 3.994 0.552 1.00 0.00 H new ATOM 0 HB2 TRP A 670 30.856 2.953 3.003 1.00 0.00 H new ATOM 0 HB3 TRP A 670 31.795 4.431 3.064 1.00 0.00 H new ATOM 0 HD1 TRP A 670 28.804 4.679 3.547 1.00 0.00 H new ATOM 0 HE1 TRP A 670 27.224 5.969 1.967 1.00 0.00 H new ATOM 0 HE3 TRP A 670 31.599 4.483 -0.740 1.00 0.00 H new ATOM 0 HZ2 TRP A 670 27.198 6.786 -0.789 1.00 0.00 H new ATOM 0 HZ3 TRP A 670 30.761 5.527 -2.822 1.00 0.00 H new ATOM 0 HH2 TRP A 670 28.567 6.679 -2.853 1.00 0.00 H new ATOM 245 N ASN A 671 33.603 1.617 2.403 1.00 0.00 N ATOM 246 CA ASN A 671 34.899 1.159 2.983 1.00 0.00 C ATOM 247 C ASN A 671 35.844 0.701 1.868 1.00 0.00 C ATOM 248 O ASN A 671 37.050 0.704 2.018 1.00 0.00 O ATOM 249 CB ASN A 671 34.533 -0.018 3.887 1.00 0.00 C ATOM 250 CG ASN A 671 34.309 0.485 5.315 1.00 0.00 C ATOM 251 OD1 ASN A 671 35.245 0.632 6.074 1.00 0.00 O ATOM 252 ND2 ASN A 671 33.097 0.757 5.715 1.00 0.00 N ATOM 0 H ASN A 671 32.844 0.936 2.441 1.00 0.00 H new ATOM 0 HA ASN A 671 35.410 1.952 3.529 1.00 0.00 H new ATOM 0 HB2 ASN A 671 33.632 -0.508 3.517 1.00 0.00 H new ATOM 0 HB3 ASN A 671 35.329 -0.762 3.873 1.00 0.00 H new ATOM 0 HD21 ASN A 671 32.937 1.093 6.665 1.00 0.00 H new ATOM 0 HD22 ASN A 671 32.310 0.634 5.078 1.00 0.00 H new ATOM 259 N TRP A 672 35.295 0.290 0.753 1.00 0.00 N ATOM 260 CA TRP A 672 36.137 -0.194 -0.385 1.00 0.00 C ATOM 261 C TRP A 672 37.242 0.816 -0.709 1.00 0.00 C ATOM 262 O TRP A 672 38.416 0.504 -0.662 1.00 0.00 O ATOM 263 CB TRP A 672 35.164 -0.286 -1.561 1.00 0.00 C ATOM 264 CG TRP A 672 34.875 -1.711 -1.889 1.00 0.00 C ATOM 265 CD1 TRP A 672 34.657 -2.699 -0.992 1.00 0.00 C ATOM 266 CD2 TRP A 672 34.758 -2.316 -3.202 1.00 0.00 C ATOM 267 NE1 TRP A 672 34.416 -3.876 -1.678 1.00 0.00 N ATOM 268 CE2 TRP A 672 34.469 -3.689 -3.046 1.00 0.00 C ATOM 269 CE3 TRP A 672 34.877 -1.802 -4.501 1.00 0.00 C ATOM 270 CZ2 TRP A 672 34.303 -4.530 -4.148 1.00 0.00 C ATOM 271 CZ3 TRP A 672 34.712 -2.642 -5.615 1.00 0.00 C ATOM 272 CH2 TRP A 672 34.425 -4.004 -5.438 1.00 0.00 C ATOM 0 H TRP A 672 34.290 0.269 0.580 1.00 0.00 H new ATOM 0 HA TRP A 672 36.627 -1.141 -0.159 1.00 0.00 H new ATOM 0 HB2 TRP A 672 34.237 0.232 -1.315 1.00 0.00 H new ATOM 0 HB3 TRP A 672 35.588 0.215 -2.431 1.00 0.00 H new ATOM 0 HD1 TRP A 672 34.669 -2.588 0.082 1.00 0.00 H new ATOM 0 HE1 TRP A 672 34.223 -4.771 -1.229 1.00 0.00 H new ATOM 0 HE3 TRP A 672 35.097 -0.755 -4.646 1.00 0.00 H new ATOM 0 HZ2 TRP A 672 34.082 -5.578 -4.005 1.00 0.00 H new ATOM 0 HZ3 TRP A 672 34.806 -2.238 -6.612 1.00 0.00 H new ATOM 0 HH2 TRP A 672 34.298 -4.646 -6.297 1.00 0.00 H new ATOM 283 N PHE A 673 36.870 2.023 -1.037 1.00 0.00 N ATOM 284 CA PHE A 673 37.892 3.058 -1.368 1.00 0.00 C ATOM 285 C PHE A 673 38.642 3.485 -0.103 1.00 0.00 C ATOM 286 O PHE A 673 38.494 4.592 0.376 1.00 0.00 O ATOM 287 CB PHE A 673 37.099 4.232 -1.939 1.00 0.00 C ATOM 288 CG PHE A 673 36.513 3.843 -3.275 1.00 0.00 C ATOM 289 CD1 PHE A 673 37.298 3.916 -4.432 1.00 0.00 C ATOM 290 CD2 PHE A 673 35.184 3.409 -3.357 1.00 0.00 C ATOM 291 CE1 PHE A 673 36.755 3.555 -5.670 1.00 0.00 C ATOM 292 CE2 PHE A 673 34.641 3.048 -4.595 1.00 0.00 C ATOM 293 CZ PHE A 673 35.426 3.121 -5.752 1.00 0.00 C ATOM 0 H PHE A 673 35.901 2.338 -1.090 1.00 0.00 H new ATOM 0 HA PHE A 673 38.638 2.689 -2.072 1.00 0.00 H new ATOM 0 HB2 PHE A 673 36.304 4.516 -1.250 1.00 0.00 H new ATOM 0 HB3 PHE A 673 37.747 5.101 -2.054 1.00 0.00 H new ATOM 0 HD1 PHE A 673 38.323 4.251 -4.369 1.00 0.00 H new ATOM 0 HD2 PHE A 673 34.578 3.353 -2.465 1.00 0.00 H new ATOM 0 HE1 PHE A 673 37.361 3.611 -6.562 1.00 0.00 H new ATOM 0 HE2 PHE A 673 33.616 2.713 -4.658 1.00 0.00 H new ATOM 0 HZ PHE A 673 35.007 2.843 -6.708 1.00 0.00 H new ATOM 303 N ASN A 674 39.447 2.613 0.438 1.00 0.00 N ATOM 304 CA ASN A 674 40.213 2.962 1.670 1.00 0.00 C ATOM 305 C ASN A 674 41.629 3.410 1.301 1.00 0.00 C ATOM 306 O ASN A 674 42.540 2.612 1.221 1.00 0.00 O ATOM 307 CB ASN A 674 40.254 1.670 2.492 1.00 0.00 C ATOM 308 CG ASN A 674 39.322 1.801 3.700 1.00 0.00 C ATOM 309 OD1 ASN A 674 38.555 0.905 3.989 1.00 0.00 O ATOM 310 ND2 ASN A 674 39.360 2.886 4.424 1.00 0.00 N ATOM 0 H ASN A 674 39.608 1.672 0.080 1.00 0.00 H new ATOM 0 HA ASN A 674 39.755 3.781 2.224 1.00 0.00 H new ATOM 0 HB2 ASN A 674 39.950 0.825 1.875 1.00 0.00 H new ATOM 0 HB3 ASN A 674 41.273 1.471 2.825 1.00 0.00 H new ATOM 0 HD21 ASN A 674 38.746 2.981 5.233 1.00 0.00 H new ATOM 0 HD22 ASN A 674 40.004 3.639 4.181 1.00 0.00 H new ATOM 317 N ILE A 675 41.818 4.681 1.073 1.00 0.00 N ATOM 318 CA ILE A 675 43.183 5.181 0.704 1.00 0.00 C ATOM 319 C ILE A 675 44.165 4.860 1.821 1.00 0.00 C ATOM 320 O ILE A 675 45.308 4.545 1.574 1.00 0.00 O ATOM 321 CB ILE A 675 43.068 6.707 0.511 1.00 0.00 C ATOM 322 CG1 ILE A 675 41.685 7.089 -0.046 1.00 0.00 C ATOM 323 CG2 ILE A 675 44.148 7.172 -0.476 1.00 0.00 C ATOM 324 CD1 ILE A 675 41.647 8.588 -0.345 1.00 0.00 C ATOM 0 H ILE A 675 41.093 5.396 1.125 1.00 0.00 H new ATOM 0 HA ILE A 675 43.545 4.706 -0.208 1.00 0.00 H new ATOM 0 HB ILE A 675 43.201 7.189 1.479 1.00 0.00 H new ATOM 0 HG12 ILE A 675 41.478 6.522 -0.954 1.00 0.00 H new ATOM 0 HG13 ILE A 675 40.908 6.832 0.674 1.00 0.00 H new ATOM 0 HG21 ILE A 675 44.072 8.250 -0.617 1.00 0.00 H new ATOM 0 HG22 ILE A 675 45.133 6.926 -0.080 1.00 0.00 H new ATOM 0 HG23 ILE A 675 44.006 6.670 -1.433 1.00 0.00 H new ATOM 0 HD11 ILE A 675 40.667 8.856 -0.739 1.00 0.00 H new ATOM 0 HD12 ILE A 675 41.834 9.147 0.572 1.00 0.00 H new ATOM 0 HD13 ILE A 675 42.413 8.832 -1.081 1.00 0.00 H new ATOM 336 N THR A 676 43.729 4.916 3.045 1.00 0.00 N ATOM 337 CA THR A 676 44.650 4.594 4.166 1.00 0.00 C ATOM 338 C THR A 676 45.257 3.201 3.953 1.00 0.00 C ATOM 339 O THR A 676 46.349 2.913 4.402 1.00 0.00 O ATOM 340 CB THR A 676 43.767 4.617 5.413 1.00 0.00 C ATOM 341 OG1 THR A 676 43.213 5.915 5.575 1.00 0.00 O ATOM 342 CG2 THR A 676 44.605 4.261 6.636 1.00 0.00 C ATOM 0 H THR A 676 42.779 5.170 3.317 1.00 0.00 H new ATOM 0 HA THR A 676 45.481 5.295 4.246 1.00 0.00 H new ATOM 0 HB THR A 676 42.962 3.891 5.304 1.00 0.00 H new ATOM 0 HG1 THR A 676 42.645 5.931 6.373 1.00 0.00 H new ATOM 0 HG21 THR A 676 43.975 4.277 7.526 1.00 0.00 H new ATOM 0 HG22 THR A 676 45.029 3.265 6.509 1.00 0.00 H new ATOM 0 HG23 THR A 676 45.411 4.986 6.748 1.00 0.00 H new ATOM 350 N ASN A 677 44.554 2.337 3.261 1.00 0.00 N ATOM 351 CA ASN A 677 45.087 0.966 3.009 1.00 0.00 C ATOM 352 C ASN A 677 46.150 1.013 1.908 1.00 0.00 C ATOM 353 O ASN A 677 47.226 0.465 2.055 1.00 0.00 O ATOM 354 CB ASN A 677 43.880 0.139 2.562 1.00 0.00 C ATOM 355 CG ASN A 677 43.360 -0.686 3.740 1.00 0.00 C ATOM 356 OD1 ASN A 677 42.176 -0.698 4.011 1.00 0.00 O ATOM 357 ND2 ASN A 677 44.201 -1.381 4.456 1.00 0.00 N ATOM 0 H ASN A 677 43.635 2.524 2.861 1.00 0.00 H new ATOM 0 HA ASN A 677 45.561 0.537 3.892 1.00 0.00 H new ATOM 0 HB2 ASN A 677 43.094 0.796 2.190 1.00 0.00 H new ATOM 0 HB3 ASN A 677 44.161 -0.519 1.740 1.00 0.00 H new ATOM 0 HD21 ASN A 677 43.864 -1.935 5.244 1.00 0.00 H new ATOM 0 HD22 ASN A 677 45.195 -1.371 4.228 1.00 0.00 H new ATOM 364 N TRP A 678 45.868 1.672 0.811 1.00 0.00 N ATOM 365 CA TRP A 678 46.899 1.743 -0.266 1.00 0.00 C ATOM 366 C TRP A 678 47.889 2.874 -0.006 1.00 0.00 C ATOM 367 O TRP A 678 48.977 2.892 -0.541 1.00 0.00 O ATOM 368 CB TRP A 678 46.210 1.877 -1.632 1.00 0.00 C ATOM 369 CG TRP A 678 44.986 2.726 -1.676 1.00 0.00 C ATOM 370 CD1 TRP A 678 43.762 2.407 -1.198 1.00 0.00 C ATOM 371 CD2 TRP A 678 44.844 3.993 -2.355 1.00 0.00 C ATOM 372 NE1 TRP A 678 42.880 3.425 -1.526 1.00 0.00 N ATOM 373 CE2 TRP A 678 43.510 4.432 -2.239 1.00 0.00 C ATOM 374 CE3 TRP A 678 45.758 4.798 -3.039 1.00 0.00 C ATOM 375 CZ2 TRP A 678 43.091 5.642 -2.798 1.00 0.00 C ATOM 376 CZ3 TRP A 678 45.349 6.016 -3.604 1.00 0.00 C ATOM 377 CH2 TRP A 678 44.015 6.438 -3.483 1.00 0.00 C ATOM 0 H TRP A 678 44.989 2.153 0.618 1.00 0.00 H new ATOM 0 HA TRP A 678 47.479 0.820 -0.269 1.00 0.00 H new ATOM 0 HB2 TRP A 678 46.932 2.282 -2.341 1.00 0.00 H new ATOM 0 HB3 TRP A 678 45.946 0.879 -1.981 1.00 0.00 H new ATOM 0 HD1 TRP A 678 43.513 1.509 -0.652 1.00 0.00 H new ATOM 0 HE1 TRP A 678 41.892 3.432 -1.274 1.00 0.00 H new ATOM 0 HE3 TRP A 678 46.786 4.481 -3.134 1.00 0.00 H new ATOM 0 HZ2 TRP A 678 42.063 5.960 -2.702 1.00 0.00 H new ATOM 0 HZ3 TRP A 678 46.062 6.630 -4.133 1.00 0.00 H new ATOM 0 HH2 TRP A 678 43.703 7.376 -3.918 1.00 0.00 H new ATOM 388 N LEU A 679 47.536 3.789 0.842 1.00 0.00 N ATOM 389 CA LEU A 679 48.473 4.906 1.189 1.00 0.00 C ATOM 390 C LEU A 679 49.644 4.366 2.018 1.00 0.00 C ATOM 391 O LEU A 679 50.693 4.970 2.085 1.00 0.00 O ATOM 392 CB LEU A 679 47.661 5.872 2.044 1.00 0.00 C ATOM 393 CG LEU A 679 46.839 6.793 1.157 1.00 0.00 C ATOM 394 CD1 LEU A 679 45.961 7.670 2.042 1.00 0.00 C ATOM 395 CD2 LEU A 679 47.776 7.674 0.338 1.00 0.00 C ATOM 0 H LEU A 679 46.634 3.820 1.318 1.00 0.00 H new ATOM 0 HA LEU A 679 48.877 5.382 0.296 1.00 0.00 H new ATOM 0 HB2 LEU A 679 47.003 5.314 2.711 1.00 0.00 H new ATOM 0 HB3 LEU A 679 48.328 6.461 2.674 1.00 0.00 H new ATOM 0 HG LEU A 679 46.216 6.205 0.483 1.00 0.00 H new ATOM 0 HD11 LEU A 679 45.366 8.336 1.418 1.00 0.00 H new ATOM 0 HD12 LEU A 679 45.298 7.040 2.635 1.00 0.00 H new ATOM 0 HD13 LEU A 679 46.590 8.262 2.707 1.00 0.00 H new ATOM 0 HD21 LEU A 679 47.189 8.336 -0.299 1.00 0.00 H new ATOM 0 HD22 LEU A 679 48.394 8.271 1.009 1.00 0.00 H new ATOM 0 HD23 LEU A 679 48.416 7.046 -0.282 1.00 0.00 H new ATOM 407 N TRP A 680 49.472 3.249 2.663 1.00 0.00 N ATOM 408 CA TRP A 680 50.574 2.684 3.505 1.00 0.00 C ATOM 409 C TRP A 680 51.912 2.630 2.739 1.00 0.00 C ATOM 410 O TRP A 680 52.970 2.547 3.330 1.00 0.00 O ATOM 411 CB TRP A 680 50.093 1.272 3.863 1.00 0.00 C ATOM 412 CG TRP A 680 50.398 0.316 2.750 1.00 0.00 C ATOM 413 CD1 TRP A 680 49.896 0.397 1.496 1.00 0.00 C ATOM 414 CD2 TRP A 680 51.262 -0.857 2.771 1.00 0.00 C ATOM 415 NE1 TRP A 680 50.397 -0.653 0.746 1.00 0.00 N ATOM 416 CE2 TRP A 680 51.244 -1.453 1.487 1.00 0.00 C ATOM 417 CE3 TRP A 680 52.052 -1.456 3.768 1.00 0.00 C ATOM 418 CZ2 TRP A 680 51.983 -2.602 1.204 1.00 0.00 C ATOM 419 CZ3 TRP A 680 52.798 -2.612 3.485 1.00 0.00 C ATOM 420 CH2 TRP A 680 52.763 -3.184 2.207 1.00 0.00 C ATOM 0 H TRP A 680 48.615 2.697 2.647 1.00 0.00 H new ATOM 0 HA TRP A 680 50.768 3.299 4.384 1.00 0.00 H new ATOM 0 HB2 TRP A 680 50.578 0.938 4.780 1.00 0.00 H new ATOM 0 HB3 TRP A 680 49.020 1.285 4.056 1.00 0.00 H new ATOM 0 HD1 TRP A 680 49.216 1.156 1.139 1.00 0.00 H new ATOM 0 HE1 TRP A 680 50.168 -0.816 -0.235 1.00 0.00 H new ATOM 0 HE3 TRP A 680 52.085 -1.025 4.758 1.00 0.00 H new ATOM 0 HZ2 TRP A 680 51.953 -3.039 0.217 1.00 0.00 H new ATOM 0 HZ3 TRP A 680 53.403 -3.063 4.258 1.00 0.00 H new ATOM 0 HH2 TRP A 680 53.338 -4.074 1.997 1.00 0.00 H new ATOM 431 N TYR A 681 51.865 2.644 1.433 1.00 0.00 N ATOM 432 CA TYR A 681 53.125 2.557 0.628 1.00 0.00 C ATOM 433 C TYR A 681 53.594 3.928 0.108 1.00 0.00 C ATOM 434 O TYR A 681 54.635 4.024 -0.513 1.00 0.00 O ATOM 435 CB TYR A 681 52.788 1.598 -0.526 1.00 0.00 C ATOM 436 CG TYR A 681 52.365 2.356 -1.771 1.00 0.00 C ATOM 437 CD1 TYR A 681 51.399 3.366 -1.690 1.00 0.00 C ATOM 438 CD2 TYR A 681 52.941 2.038 -3.006 1.00 0.00 C ATOM 439 CE1 TYR A 681 51.008 4.056 -2.844 1.00 0.00 C ATOM 440 CE2 TYR A 681 52.552 2.729 -4.160 1.00 0.00 C ATOM 441 CZ TYR A 681 51.585 3.739 -4.079 1.00 0.00 C ATOM 442 OH TYR A 681 51.201 4.419 -5.216 1.00 0.00 O ATOM 0 H TYR A 681 51.007 2.712 0.885 1.00 0.00 H new ATOM 0 HA TYR A 681 53.957 2.199 1.234 1.00 0.00 H new ATOM 0 HB2 TYR A 681 53.657 0.980 -0.752 1.00 0.00 H new ATOM 0 HB3 TYR A 681 51.988 0.924 -0.219 1.00 0.00 H new ATOM 0 HD1 TYR A 681 50.955 3.613 -0.737 1.00 0.00 H new ATOM 0 HD2 TYR A 681 53.686 1.259 -3.069 1.00 0.00 H new ATOM 0 HE1 TYR A 681 50.261 4.833 -2.781 1.00 0.00 H new ATOM 0 HE2 TYR A 681 52.998 2.483 -5.113 1.00 0.00 H new ATOM 0 HH TYR A 681 51.700 4.076 -5.987 1.00 0.00 H new ATOM 452 N ILE A 682 52.848 4.979 0.321 1.00 0.00 N ATOM 453 CA ILE A 682 53.276 6.307 -0.205 1.00 0.00 C ATOM 454 C ILE A 682 54.373 6.915 0.671 1.00 0.00 C ATOM 455 O ILE A 682 55.166 7.722 0.226 1.00 0.00 O ATOM 456 CB ILE A 682 52.019 7.174 -0.149 1.00 0.00 C ATOM 457 CG1 ILE A 682 51.599 7.378 1.310 1.00 0.00 C ATOM 458 CG2 ILE A 682 50.884 6.500 -0.921 1.00 0.00 C ATOM 459 CD1 ILE A 682 52.154 8.708 1.820 1.00 0.00 C ATOM 0 H ILE A 682 51.966 4.976 0.833 1.00 0.00 H new ATOM 0 HA ILE A 682 53.687 6.229 -1.212 1.00 0.00 H new ATOM 0 HB ILE A 682 52.233 8.141 -0.603 1.00 0.00 H new ATOM 0 HG12 ILE A 682 50.512 7.371 1.391 1.00 0.00 H new ATOM 0 HG13 ILE A 682 51.970 6.558 1.924 1.00 0.00 H new ATOM 0 HG21 ILE A 682 49.992 7.125 -0.876 1.00 0.00 H new ATOM 0 HG22 ILE A 682 51.181 6.366 -1.961 1.00 0.00 H new ATOM 0 HG23 ILE A 682 50.669 5.528 -0.477 1.00 0.00 H new ATOM 0 HD11 ILE A 682 51.855 8.853 2.858 1.00 0.00 H new ATOM 0 HD12 ILE A 682 53.242 8.698 1.754 1.00 0.00 H new ATOM 0 HD13 ILE A 682 51.761 9.523 1.212 1.00 0.00 H new ATOM 471 N LYS A 683 54.420 6.530 1.911 1.00 0.00 N ATOM 472 CA LYS A 683 55.462 7.078 2.831 1.00 0.00 C ATOM 473 C LYS A 683 56.816 6.419 2.552 1.00 0.00 C ATOM 474 O LYS A 683 57.754 6.708 3.277 1.00 0.00 O ATOM 475 CB LYS A 683 54.974 6.733 4.242 1.00 0.00 C ATOM 476 CG LYS A 683 54.799 5.217 4.378 1.00 0.00 C ATOM 477 CD LYS A 683 55.217 4.778 5.783 1.00 0.00 C ATOM 478 CE LYS A 683 55.814 3.370 5.721 1.00 0.00 C ATOM 479 NZ LYS A 683 57.253 3.578 5.398 1.00 0.00 N ATOM 480 OXT LYS A 683 56.891 5.639 1.618 1.00 0.00 O ATOM 0 H LYS A 683 53.781 5.857 2.334 1.00 0.00 H new ATOM 0 HA LYS A 683 55.600 8.151 2.702 1.00 0.00 H new ATOM 0 HB2 LYS A 683 55.689 7.093 4.982 1.00 0.00 H new ATOM 0 HB3 LYS A 683 54.028 7.236 4.442 1.00 0.00 H new ATOM 0 HG2 LYS A 683 53.760 4.942 4.194 1.00 0.00 H new ATOM 0 HG3 LYS A 683 55.402 4.702 3.630 1.00 0.00 H new ATOM 0 HD2 LYS A 683 55.947 5.477 6.192 1.00 0.00 H new ATOM 0 HD3 LYS A 683 54.356 4.790 6.451 1.00 0.00 H new ATOM 0 HE2 LYS A 683 55.694 2.848 6.670 1.00 0.00 H new ATOM 0 HE3 LYS A 683 55.322 2.765 4.960 1.00 0.00 H new ATOM 0 HZ1 LYS A 683 57.732 2.657 5.338 1.00 0.00 H new ATOM 0 HZ2 LYS A 683 57.336 4.071 4.486 1.00 0.00 H new ATOM 0 HZ3 LYS A 683 57.697 4.151 6.144 1.00 0.00 H new TER 494 LYS A 683