USER MOD reduce.3.24.130724 H: found=0, std=0, add=296, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 296 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 19 THR OG1 : rot 93:sc= 0.861 USER MOD Set 1.2: A 33 GLN : amide:sc= 0 X(o=0.86,f=0.84) USER MOD Set 2.1: A 14 ASN : amide:sc= 0.205 K(o=0.26,f=-0.84) USER MOD Set 2.2: A 44 TYR OH : rot 109:sc= 0.0558 USER MOD Set 3.1: A 8 GLN :FLIP amide:sc= 0.289 F(o=-2,f=0.73) USER MOD Set 3.2: A 27 SER OG : rot -138:sc= 0.438 USER MOD Single : A 1 ALA N :NH3+ 167:sc= -0.0207 (180deg=-0.173) USER MOD Single : A 2 SER OG : rot 180:sc= -0.953 USER MOD Single : A 6 GLN : amide:sc= 0.305 X(o=0.31,f=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -0.359 X(o=-0.36,f=0.06) USER MOD Single : A 15 ASN :FLIP amide:sc= -0.883 F(o=-1.7,f=-0.88) USER MOD Single : A 17 SER OG : rot 180:sc= 0.0392 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot -48:sc= -0.152! USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 ASN : amide:sc= -0.132 X(o=-0.13,f=-0.58) USER MOD Single : A 36 GLN : amide:sc= -6.11! C(o=-6.1!,f=-8!) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 10.425 6.488 -6.119 1.00 0.00 N ATOM 2 CA ALA A 1 10.742 5.620 -7.288 1.00 0.00 C ATOM 3 C ALA A 1 10.458 4.159 -6.930 1.00 0.00 C ATOM 4 O ALA A 1 11.107 3.253 -7.415 1.00 0.00 O ATOM 5 CB ALA A 1 12.218 5.777 -7.655 1.00 0.00 C ATOM 0 H1 ALA A 1 10.818 7.438 -6.275 1.00 0.00 H new ATOM 0 H2 ALA A 1 9.393 6.554 -6.005 1.00 0.00 H new ATOM 0 H3 ALA A 1 10.842 6.078 -5.259 1.00 0.00 H new ATOM 0 HA ALA A 1 10.124 5.913 -8.136 1.00 0.00 H new ATOM 0 HB1 ALA A 1 12.450 5.142 -8.510 1.00 0.00 H new ATOM 0 HB2 ALA A 1 12.421 6.817 -7.910 1.00 0.00 H new ATOM 0 HB3 ALA A 1 12.837 5.484 -6.807 1.00 0.00 H new ATOM 13 N SER A 2 9.492 3.922 -6.086 1.00 0.00 N ATOM 14 CA SER A 2 9.167 2.521 -5.698 1.00 0.00 C ATOM 15 C SER A 2 7.920 2.514 -4.812 1.00 0.00 C ATOM 16 O SER A 2 7.190 3.483 -4.742 1.00 0.00 O ATOM 17 CB SER A 2 10.343 1.920 -4.928 1.00 0.00 C ATOM 18 OG SER A 2 11.345 2.913 -4.749 1.00 0.00 O ATOM 0 H SER A 2 8.913 4.639 -5.648 1.00 0.00 H new ATOM 0 HA SER A 2 8.979 1.930 -6.594 1.00 0.00 H new ATOM 0 HB2 SER A 2 10.007 1.548 -3.960 1.00 0.00 H new ATOM 0 HB3 SER A 2 10.752 1.069 -5.472 1.00 0.00 H new ATOM 0 HG SER A 2 12.100 2.531 -4.254 1.00 0.00 H new ATOM 24 N CYS A 3 7.668 1.426 -4.135 1.00 0.00 N ATOM 25 CA CYS A 3 6.467 1.359 -3.254 1.00 0.00 C ATOM 26 C CYS A 3 6.410 2.598 -2.367 1.00 0.00 C ATOM 27 O CYS A 3 7.075 2.680 -1.352 1.00 0.00 O ATOM 28 CB CYS A 3 6.553 0.134 -2.361 1.00 0.00 C ATOM 29 SG CYS A 3 4.894 -0.525 -2.077 1.00 0.00 S ATOM 0 H CYS A 3 8.241 0.582 -4.154 1.00 0.00 H new ATOM 0 HA CYS A 3 5.576 1.304 -3.879 1.00 0.00 H new ATOM 0 HB2 CYS A 3 7.182 -0.625 -2.827 1.00 0.00 H new ATOM 0 HB3 CYS A 3 7.019 0.396 -1.411 1.00 0.00 H new ATOM 34 N TRP A 4 5.613 3.555 -2.727 1.00 0.00 N ATOM 35 CA TRP A 4 5.513 4.780 -1.890 1.00 0.00 C ATOM 36 C TRP A 4 4.649 4.492 -0.662 1.00 0.00 C ATOM 37 O TRP A 4 4.735 5.170 0.343 1.00 0.00 O ATOM 38 CB TRP A 4 4.899 5.923 -2.677 1.00 0.00 C ATOM 39 CG TRP A 4 3.845 5.419 -3.589 1.00 0.00 C ATOM 40 CD1 TRP A 4 3.994 5.255 -4.913 1.00 0.00 C ATOM 41 CD2 TRP A 4 2.491 5.019 -3.278 1.00 0.00 C ATOM 42 NE1 TRP A 4 2.817 4.798 -5.442 1.00 0.00 N ATOM 43 CE2 TRP A 4 1.854 4.632 -4.474 1.00 0.00 C ATOM 44 CE3 TRP A 4 1.766 4.959 -2.086 1.00 0.00 C ATOM 45 CZ2 TRP A 4 0.534 4.202 -4.493 1.00 0.00 C ATOM 46 CZ3 TRP A 4 0.433 4.524 -2.092 1.00 0.00 C ATOM 47 CH2 TRP A 4 -0.186 4.147 -3.294 1.00 0.00 C ATOM 0 H TRP A 4 5.026 3.546 -3.561 1.00 0.00 H new ATOM 0 HA TRP A 4 6.518 5.068 -1.580 1.00 0.00 H new ATOM 0 HB2 TRP A 4 4.475 6.657 -1.992 1.00 0.00 H new ATOM 0 HB3 TRP A 4 5.672 6.433 -3.252 1.00 0.00 H new ATOM 0 HD1 TRP A 4 4.897 5.452 -5.471 1.00 0.00 H new ATOM 0 HE1 TRP A 4 2.672 4.604 -6.433 1.00 0.00 H new ATOM 0 HE3 TRP A 4 2.234 5.249 -1.156 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 0.068 3.913 -5.423 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -0.121 4.479 -1.166 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -1.214 3.816 -3.294 1.00 0.00 H new ATOM 58 N ALA A 5 3.817 3.489 -0.733 1.00 0.00 N ATOM 59 CA ALA A 5 2.947 3.158 0.429 1.00 0.00 C ATOM 60 C ALA A 5 3.818 2.740 1.616 1.00 0.00 C ATOM 61 O ALA A 5 3.414 2.841 2.757 1.00 0.00 O ATOM 62 CB ALA A 5 2.007 2.009 0.056 1.00 0.00 C ATOM 0 H ALA A 5 3.703 2.884 -1.547 1.00 0.00 H new ATOM 0 HA ALA A 5 2.358 4.034 0.701 1.00 0.00 H new ATOM 0 HB1 ALA A 5 1.371 1.768 0.908 1.00 0.00 H new ATOM 0 HB2 ALA A 5 1.385 2.307 -0.788 1.00 0.00 H new ATOM 0 HB3 ALA A 5 2.594 1.133 -0.218 1.00 0.00 H new ATOM 68 N GLN A 6 5.007 2.267 1.358 1.00 0.00 N ATOM 69 CA GLN A 6 5.892 1.843 2.459 1.00 0.00 C ATOM 70 C GLN A 6 5.994 2.957 3.509 1.00 0.00 C ATOM 71 O GLN A 6 6.154 2.703 4.686 1.00 0.00 O ATOM 72 CB GLN A 6 7.263 1.515 1.865 1.00 0.00 C ATOM 73 CG GLN A 6 8.150 2.752 1.882 1.00 0.00 C ATOM 74 CD GLN A 6 9.532 2.408 1.323 1.00 0.00 C ATOM 75 OE1 GLN A 6 10.416 2.016 2.058 1.00 0.00 O ATOM 76 NE2 GLN A 6 9.755 2.539 0.045 1.00 0.00 N ATOM 0 H GLN A 6 5.398 2.159 0.422 1.00 0.00 H new ATOM 0 HA GLN A 6 5.491 0.960 2.957 1.00 0.00 H new ATOM 0 HB2 GLN A 6 7.733 0.713 2.435 1.00 0.00 H new ATOM 0 HB3 GLN A 6 7.148 1.154 0.843 1.00 0.00 H new ATOM 0 HG2 GLN A 6 7.695 3.545 1.289 1.00 0.00 H new ATOM 0 HG3 GLN A 6 8.243 3.130 2.900 1.00 0.00 H new ATOM 0 HE21 GLN A 6 9.012 2.868 -0.571 1.00 0.00 H new ATOM 0 HE22 GLN A 6 10.673 2.312 -0.338 1.00 0.00 H new ATOM 85 N SER A 7 5.907 4.189 3.089 1.00 0.00 N ATOM 86 CA SER A 7 6.002 5.318 4.058 1.00 0.00 C ATOM 87 C SER A 7 5.040 5.080 5.225 1.00 0.00 C ATOM 88 O SER A 7 5.386 5.273 6.373 1.00 0.00 O ATOM 89 CB SER A 7 5.634 6.625 3.354 1.00 0.00 C ATOM 90 OG SER A 7 6.361 7.695 3.942 1.00 0.00 O ATOM 0 H SER A 7 5.774 4.463 2.116 1.00 0.00 H new ATOM 0 HA SER A 7 7.021 5.382 4.438 1.00 0.00 H new ATOM 0 HB2 SER A 7 5.863 6.556 2.291 1.00 0.00 H new ATOM 0 HB3 SER A 7 4.563 6.808 3.438 1.00 0.00 H new ATOM 0 HG SER A 7 6.129 8.534 3.492 1.00 0.00 H new ATOM 96 N GLN A 8 3.835 4.668 4.942 1.00 0.00 N ATOM 97 CA GLN A 8 2.856 4.426 6.039 1.00 0.00 C ATOM 98 C GLN A 8 2.969 2.977 6.522 1.00 0.00 C ATOM 99 O GLN A 8 2.639 2.664 7.650 1.00 0.00 O ATOM 100 CB GLN A 8 1.437 4.686 5.527 1.00 0.00 C ATOM 101 CG GLN A 8 1.467 5.799 4.476 1.00 0.00 C ATOM 102 CD GLN A 8 0.069 6.402 4.331 1.00 0.00 C ATOM 103 OE1 GLN A 8 -0.425 6.593 3.138 1.00 0.00 O flip ATOM 104 NE2 GLN A 8 -0.581 6.703 5.312 1.00 0.00 N flip ATOM 0 H GLN A 8 3.486 4.489 4.000 1.00 0.00 H new ATOM 0 HA GLN A 8 3.071 5.100 6.868 1.00 0.00 H new ATOM 0 HB2 GLN A 8 1.023 3.775 5.095 1.00 0.00 H new ATOM 0 HB3 GLN A 8 0.787 4.971 6.355 1.00 0.00 H new ATOM 0 HG2 GLN A 8 2.179 6.571 4.769 1.00 0.00 H new ATOM 0 HG3 GLN A 8 1.804 5.401 3.519 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -0.196 6.554 6.245 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -1.512 7.105 5.203 1.00 0.00 H new ATOM 113 N GLY A 9 3.436 2.091 5.685 1.00 0.00 N ATOM 114 CA GLY A 9 3.571 0.668 6.109 1.00 0.00 C ATOM 115 C GLY A 9 2.559 -0.200 5.357 1.00 0.00 C ATOM 116 O GLY A 9 1.893 -1.036 5.937 1.00 0.00 O ATOM 0 H GLY A 9 3.729 2.290 4.729 1.00 0.00 H new ATOM 0 HA2 GLY A 9 4.583 0.315 5.911 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.408 0.583 7.183 1.00 0.00 H new ATOM 120 N TYR A 10 2.440 -0.015 4.071 1.00 0.00 N ATOM 121 CA TYR A 10 1.475 -0.837 3.286 1.00 0.00 C ATOM 122 C TYR A 10 2.257 -1.703 2.289 1.00 0.00 C ATOM 123 O TYR A 10 3.419 -1.466 2.028 1.00 0.00 O ATOM 124 CB TYR A 10 0.500 0.091 2.553 1.00 0.00 C ATOM 125 CG TYR A 10 -0.485 0.659 3.548 1.00 0.00 C ATOM 126 CD1 TYR A 10 -0.079 1.677 4.416 1.00 0.00 C ATOM 127 CD2 TYR A 10 -1.801 0.173 3.604 1.00 0.00 C ATOM 128 CE1 TYR A 10 -0.983 2.211 5.340 1.00 0.00 C ATOM 129 CE2 TYR A 10 -2.703 0.708 4.528 1.00 0.00 C ATOM 130 CZ TYR A 10 -2.295 1.727 5.397 1.00 0.00 C ATOM 131 OH TYR A 10 -3.186 2.255 6.309 1.00 0.00 O ATOM 0 H TYR A 10 2.969 0.669 3.530 1.00 0.00 H new ATOM 0 HA TYR A 10 0.903 -1.488 3.947 1.00 0.00 H new ATOM 0 HB2 TYR A 10 1.045 0.897 2.062 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -0.028 -0.458 1.773 1.00 0.00 H new ATOM 0 HD1 TYR A 10 0.933 2.051 4.373 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -2.116 -0.613 2.934 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -0.668 2.997 6.010 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -3.716 0.335 4.572 1.00 0.00 H new ATOM 0 HH TYR A 10 -4.053 1.808 6.215 1.00 0.00 H new ATOM 141 N ASN A 11 1.640 -2.722 1.753 1.00 0.00 N ATOM 142 CA ASN A 11 2.360 -3.621 0.800 1.00 0.00 C ATOM 143 C ASN A 11 2.524 -2.949 -0.568 1.00 0.00 C ATOM 144 O ASN A 11 2.623 -1.742 -0.675 1.00 0.00 O ATOM 145 CB ASN A 11 1.561 -4.916 0.639 1.00 0.00 C ATOM 146 CG ASN A 11 1.198 -5.465 2.020 1.00 0.00 C ATOM 147 OD1 ASN A 11 1.918 -6.272 2.575 1.00 0.00 O ATOM 148 ND2 ASN A 11 0.103 -5.060 2.603 1.00 0.00 N ATOM 0 H ASN A 11 0.668 -2.972 1.933 1.00 0.00 H new ATOM 0 HA ASN A 11 3.352 -3.835 1.198 1.00 0.00 H new ATOM 0 HB2 ASN A 11 0.656 -4.728 0.061 1.00 0.00 H new ATOM 0 HB3 ASN A 11 2.146 -5.651 0.086 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -0.148 -5.421 3.524 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -0.502 -4.383 2.138 1.00 0.00 H new ATOM 155 N CYS A 12 2.567 -3.738 -1.611 1.00 0.00 N ATOM 156 CA CYS A 12 2.730 -3.186 -2.990 1.00 0.00 C ATOM 157 C CYS A 12 1.978 -4.079 -3.979 1.00 0.00 C ATOM 158 O CYS A 12 2.103 -5.288 -3.957 1.00 0.00 O ATOM 159 CB CYS A 12 4.213 -3.164 -3.360 1.00 0.00 C ATOM 160 SG CYS A 12 5.170 -2.521 -1.968 1.00 0.00 S ATOM 0 H CYS A 12 2.495 -4.754 -1.565 1.00 0.00 H new ATOM 0 HA CYS A 12 2.331 -2.172 -3.027 1.00 0.00 H new ATOM 0 HB2 CYS A 12 4.551 -4.169 -3.614 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.370 -2.542 -4.241 1.00 0.00 H new ATOM 165 N CYS A 13 1.187 -3.499 -4.839 1.00 0.00 N ATOM 166 CA CYS A 13 0.416 -4.300 -5.814 1.00 0.00 C ATOM 167 C CYS A 13 1.347 -4.878 -6.880 1.00 0.00 C ATOM 168 O CYS A 13 2.218 -4.203 -7.392 1.00 0.00 O ATOM 169 CB CYS A 13 -0.607 -3.390 -6.479 1.00 0.00 C ATOM 170 SG CYS A 13 -1.362 -2.305 -5.242 1.00 0.00 S ATOM 0 H CYS A 13 1.044 -2.491 -4.904 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.080 -5.124 -5.300 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.126 -2.793 -7.254 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.376 -3.988 -6.968 1.00 0.00 H new ATOM 175 N ASN A 14 1.156 -6.120 -7.230 1.00 0.00 N ATOM 176 CA ASN A 14 2.014 -6.740 -8.276 1.00 0.00 C ATOM 177 C ASN A 14 1.494 -6.315 -9.651 1.00 0.00 C ATOM 178 O ASN A 14 0.316 -6.414 -9.933 1.00 0.00 O ATOM 179 CB ASN A 14 1.954 -8.264 -8.155 1.00 0.00 C ATOM 180 CG ASN A 14 2.250 -8.674 -6.711 1.00 0.00 C ATOM 181 OD1 ASN A 14 2.857 -7.928 -5.969 1.00 0.00 O ATOM 182 ND2 ASN A 14 1.841 -9.835 -6.278 1.00 0.00 N ATOM 0 H ASN A 14 0.442 -6.732 -6.836 1.00 0.00 H new ATOM 0 HA ASN A 14 3.046 -6.414 -8.150 1.00 0.00 H new ATOM 0 HB2 ASN A 14 0.969 -8.624 -8.452 1.00 0.00 H new ATOM 0 HB3 ASN A 14 2.678 -8.722 -8.830 1.00 0.00 H new ATOM 0 HD21 ASN A 14 2.031 -10.116 -5.316 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.331 -10.461 -6.901 1.00 0.00 H new ATOM 189 N ASN A 15 2.353 -5.831 -10.504 1.00 0.00 N ATOM 190 CA ASN A 15 1.888 -5.391 -11.849 1.00 0.00 C ATOM 191 C ASN A 15 0.843 -4.284 -11.674 1.00 0.00 C ATOM 192 O ASN A 15 -0.337 -4.559 -11.566 1.00 0.00 O ATOM 193 CB ASN A 15 1.261 -6.576 -12.588 1.00 0.00 C ATOM 194 CG ASN A 15 2.010 -7.858 -12.222 1.00 0.00 C ATOM 195 OD1 ASN A 15 1.526 -8.642 -11.297 1.00 0.00 O flip ATOM 196 ND2 ASN A 15 3.047 -8.152 -12.784 1.00 0.00 N flip ATOM 0 H ASN A 15 3.352 -5.721 -10.330 1.00 0.00 H new ATOM 0 HA ASN A 15 2.732 -5.015 -12.428 1.00 0.00 H new ATOM 0 HB2 ASN A 15 0.208 -6.669 -12.322 1.00 0.00 H new ATOM 0 HB3 ASN A 15 1.304 -6.411 -13.665 1.00 0.00 H new ATOM 0 HD21 ASN A 15 3.426 -7.541 -13.507 1.00 0.00 H new ATOM 0 HD22 ASN A 15 3.538 -9.010 -12.533 1.00 0.00 H new ATOM 203 N PRO A 16 1.313 -3.063 -11.640 1.00 0.00 N ATOM 204 CA PRO A 16 0.448 -1.882 -11.466 1.00 0.00 C ATOM 205 C PRO A 16 -0.272 -1.532 -12.771 1.00 0.00 C ATOM 206 O PRO A 16 -1.335 -0.946 -12.767 1.00 0.00 O ATOM 207 CB PRO A 16 1.431 -0.774 -11.075 1.00 0.00 C ATOM 208 CG PRO A 16 2.820 -1.221 -11.591 1.00 0.00 C ATOM 209 CD PRO A 16 2.749 -2.748 -11.777 1.00 0.00 C ATOM 0 HA PRO A 16 -0.337 -2.038 -10.726 1.00 0.00 H new ATOM 0 HB2 PRO A 16 1.140 0.178 -11.519 1.00 0.00 H new ATOM 0 HB3 PRO A 16 1.446 -0.631 -9.995 1.00 0.00 H new ATOM 0 HG2 PRO A 16 3.061 -0.727 -12.532 1.00 0.00 H new ATOM 0 HG3 PRO A 16 3.602 -0.953 -10.881 1.00 0.00 H new ATOM 0 HD2 PRO A 16 3.131 -3.049 -12.752 1.00 0.00 H new ATOM 0 HD3 PRO A 16 3.344 -3.269 -11.027 1.00 0.00 H new ATOM 217 N SER A 17 0.303 -1.884 -13.889 1.00 0.00 N ATOM 218 CA SER A 17 -0.344 -1.562 -15.192 1.00 0.00 C ATOM 219 C SER A 17 -1.567 -2.458 -15.413 1.00 0.00 C ATOM 220 O SER A 17 -2.235 -2.366 -16.424 1.00 0.00 O ATOM 221 CB SER A 17 0.660 -1.789 -16.324 1.00 0.00 C ATOM 222 OG SER A 17 1.378 -2.991 -16.081 1.00 0.00 O ATOM 0 H SER A 17 1.192 -2.380 -13.956 1.00 0.00 H new ATOM 0 HA SER A 17 -0.665 -0.520 -15.181 1.00 0.00 H new ATOM 0 HB2 SER A 17 0.140 -1.849 -17.280 1.00 0.00 H new ATOM 0 HB3 SER A 17 1.349 -0.947 -16.389 1.00 0.00 H new ATOM 0 HG SER A 17 2.021 -3.140 -16.805 1.00 0.00 H new ATOM 228 N SER A 18 -1.869 -3.328 -14.486 1.00 0.00 N ATOM 229 CA SER A 18 -3.051 -4.219 -14.671 1.00 0.00 C ATOM 230 C SER A 18 -3.775 -4.418 -13.336 1.00 0.00 C ATOM 231 O SER A 18 -4.399 -5.435 -13.109 1.00 0.00 O ATOM 232 CB SER A 18 -2.584 -5.574 -15.202 1.00 0.00 C ATOM 233 OG SER A 18 -1.784 -6.214 -14.215 1.00 0.00 O ATOM 0 H SER A 18 -1.353 -3.460 -13.616 1.00 0.00 H new ATOM 0 HA SER A 18 -3.737 -3.759 -15.382 1.00 0.00 H new ATOM 0 HB2 SER A 18 -3.444 -6.197 -15.450 1.00 0.00 H new ATOM 0 HB3 SER A 18 -2.012 -5.440 -16.120 1.00 0.00 H new ATOM 0 HG SER A 18 -1.484 -7.084 -14.551 1.00 0.00 H new ATOM 239 N THR A 19 -3.702 -3.462 -12.450 1.00 0.00 N ATOM 240 CA THR A 19 -4.394 -3.613 -11.142 1.00 0.00 C ATOM 241 C THR A 19 -5.414 -2.485 -10.972 1.00 0.00 C ATOM 242 O THR A 19 -5.084 -1.390 -10.561 1.00 0.00 O ATOM 243 CB THR A 19 -3.357 -3.555 -10.015 1.00 0.00 C ATOM 244 OG1 THR A 19 -2.679 -4.802 -9.935 1.00 0.00 O ATOM 245 CG2 THR A 19 -4.051 -3.265 -8.684 1.00 0.00 C ATOM 0 H THR A 19 -3.194 -2.586 -12.576 1.00 0.00 H new ATOM 0 HA THR A 19 -4.913 -4.571 -11.106 1.00 0.00 H new ATOM 0 HB THR A 19 -2.641 -2.760 -10.225 1.00 0.00 H new ATOM 0 HG1 THR A 19 -1.866 -4.768 -10.482 1.00 0.00 H new ATOM 0 HG21 THR A 19 -3.308 -3.225 -7.887 1.00 0.00 H new ATOM 0 HG22 THR A 19 -4.569 -2.308 -8.745 1.00 0.00 H new ATOM 0 HG23 THR A 19 -4.771 -4.055 -8.469 1.00 0.00 H new ATOM 253 N LYS A 20 -6.654 -2.747 -11.282 1.00 0.00 N ATOM 254 CA LYS A 20 -7.695 -1.697 -11.133 1.00 0.00 C ATOM 255 C LYS A 20 -7.532 -1.021 -9.777 1.00 0.00 C ATOM 256 O LYS A 20 -7.609 -1.651 -8.741 1.00 0.00 O ATOM 257 CB LYS A 20 -9.080 -2.332 -11.228 1.00 0.00 C ATOM 258 CG LYS A 20 -9.577 -2.219 -12.667 1.00 0.00 C ATOM 259 CD LYS A 20 -11.092 -2.432 -12.705 1.00 0.00 C ATOM 260 CE LYS A 20 -11.409 -3.902 -12.423 1.00 0.00 C ATOM 261 NZ LYS A 20 -12.886 -4.088 -12.361 1.00 0.00 N ATOM 0 H LYS A 20 -6.989 -3.644 -11.632 1.00 0.00 H new ATOM 0 HA LYS A 20 -7.586 -0.957 -11.926 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -9.037 -3.378 -10.925 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -9.771 -1.832 -10.550 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -9.327 -1.239 -13.073 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -9.080 -2.959 -13.293 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -11.578 -1.796 -11.965 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -11.486 -2.145 -13.680 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -10.985 -4.533 -13.204 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -10.953 -4.209 -11.482 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -13.102 -5.087 -12.169 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -13.279 -3.497 -11.601 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -13.309 -3.810 -13.269 1.00 0.00 H new ATOM 275 N VAL A 21 -7.289 0.254 -9.779 1.00 0.00 N ATOM 276 CA VAL A 21 -7.097 0.977 -8.497 1.00 0.00 C ATOM 277 C VAL A 21 -8.420 1.073 -7.734 1.00 0.00 C ATOM 278 O VAL A 21 -9.408 1.563 -8.242 1.00 0.00 O ATOM 279 CB VAL A 21 -6.583 2.391 -8.786 1.00 0.00 C ATOM 280 CG1 VAL A 21 -6.697 3.250 -7.532 1.00 0.00 C ATOM 281 CG2 VAL A 21 -5.118 2.333 -9.197 1.00 0.00 C ATOM 0 H VAL A 21 -7.215 0.830 -10.617 1.00 0.00 H new ATOM 0 HA VAL A 21 -6.375 0.430 -7.890 1.00 0.00 H new ATOM 0 HB VAL A 21 -7.181 2.822 -9.589 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.330 4.254 -7.744 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -7.740 3.303 -7.221 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -6.102 2.808 -6.733 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -4.757 3.341 -9.401 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -4.531 1.894 -8.390 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -5.016 1.722 -10.094 1.00 0.00 H new ATOM 291 N GLU A 22 -8.433 0.649 -6.499 1.00 0.00 N ATOM 292 CA GLU A 22 -9.669 0.761 -5.688 1.00 0.00 C ATOM 293 C GLU A 22 -9.423 1.844 -4.640 1.00 0.00 C ATOM 294 O GLU A 22 -10.341 2.435 -4.104 1.00 0.00 O ATOM 295 CB GLU A 22 -9.975 -0.576 -5.006 1.00 0.00 C ATOM 296 CG GLU A 22 -9.453 -1.726 -5.869 1.00 0.00 C ATOM 297 CD GLU A 22 -10.241 -1.782 -7.179 1.00 0.00 C ATOM 298 OE1 GLU A 22 -11.317 -1.209 -7.224 1.00 0.00 O ATOM 299 OE2 GLU A 22 -9.756 -2.397 -8.113 1.00 0.00 O ATOM 0 H GLU A 22 -7.636 0.229 -6.020 1.00 0.00 H new ATOM 0 HA GLU A 22 -10.522 1.018 -6.315 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -9.510 -0.608 -4.021 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -11.049 -0.681 -4.855 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -8.392 -1.586 -6.077 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -9.551 -2.670 -5.333 1.00 0.00 H new ATOM 306 N TYR A 23 -8.172 2.113 -4.355 1.00 0.00 N ATOM 307 CA TYR A 23 -7.830 3.158 -3.360 1.00 0.00 C ATOM 308 C TYR A 23 -7.376 4.411 -4.098 1.00 0.00 C ATOM 309 O TYR A 23 -7.084 4.386 -5.274 1.00 0.00 O ATOM 310 CB TYR A 23 -6.662 2.683 -2.497 1.00 0.00 C ATOM 311 CG TYR A 23 -6.815 3.228 -1.110 1.00 0.00 C ATOM 312 CD1 TYR A 23 -8.054 3.128 -0.487 1.00 0.00 C ATOM 313 CD2 TYR A 23 -5.740 3.847 -0.451 1.00 0.00 C ATOM 314 CE1 TYR A 23 -8.234 3.634 0.794 1.00 0.00 C ATOM 315 CE2 TYR A 23 -5.918 4.360 0.827 1.00 0.00 C ATOM 316 CZ TYR A 23 -7.167 4.253 1.459 1.00 0.00 C ATOM 317 OH TYR A 23 -7.344 4.763 2.729 1.00 0.00 O ATOM 0 H TYR A 23 -7.371 1.644 -4.777 1.00 0.00 H new ATOM 0 HA TYR A 23 -8.703 3.361 -2.740 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -6.634 1.594 -2.471 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -5.718 3.016 -2.928 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -8.878 2.656 -1.000 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -4.778 3.924 -0.937 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -9.196 3.550 1.277 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -5.095 4.841 1.335 1.00 0.00 H new ATOM 0 HH TYR A 23 -6.503 5.157 3.044 1.00 0.00 H new ATOM 327 N THR A 24 -7.279 5.493 -3.398 1.00 0.00 N ATOM 328 CA THR A 24 -6.805 6.750 -4.019 1.00 0.00 C ATOM 329 C THR A 24 -6.583 7.764 -2.912 1.00 0.00 C ATOM 330 O THR A 24 -7.514 8.242 -2.294 1.00 0.00 O ATOM 331 CB THR A 24 -7.829 7.283 -5.016 1.00 0.00 C ATOM 332 OG1 THR A 24 -8.501 6.198 -5.639 1.00 0.00 O ATOM 333 CG2 THR A 24 -7.095 8.110 -6.068 1.00 0.00 C ATOM 0 H THR A 24 -7.511 5.563 -2.407 1.00 0.00 H new ATOM 0 HA THR A 24 -5.878 6.565 -4.562 1.00 0.00 H new ATOM 0 HB THR A 24 -8.564 7.902 -4.502 1.00 0.00 H new ATOM 0 HG1 THR A 24 -7.844 5.541 -5.950 1.00 0.00 H new ATOM 0 HG21 THR A 24 -7.812 8.500 -6.790 1.00 0.00 H new ATOM 0 HG22 THR A 24 -6.580 8.940 -5.584 1.00 0.00 H new ATOM 0 HG23 THR A 24 -6.367 7.482 -6.582 1.00 0.00 H new ATOM 341 N ASP A 25 -5.357 8.082 -2.639 1.00 0.00 N ATOM 342 CA ASP A 25 -5.082 9.055 -1.543 1.00 0.00 C ATOM 343 C ASP A 25 -3.821 9.851 -1.864 1.00 0.00 C ATOM 344 O ASP A 25 -3.332 9.837 -2.972 1.00 0.00 O ATOM 345 CB ASP A 25 -4.877 8.294 -0.232 1.00 0.00 C ATOM 346 CG ASP A 25 -6.120 7.453 0.069 1.00 0.00 C ATOM 347 OD1 ASP A 25 -6.318 6.461 -0.612 1.00 0.00 O ATOM 348 OD2 ASP A 25 -6.851 7.817 0.974 1.00 0.00 O ATOM 0 H ASP A 25 -4.535 7.717 -3.119 1.00 0.00 H new ATOM 0 HA ASP A 25 -5.926 9.738 -1.447 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -3.999 7.652 -0.305 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -4.693 8.994 0.583 1.00 0.00 H new ATOM 353 N ALA A 26 -3.273 10.528 -0.891 1.00 0.00 N ATOM 354 CA ALA A 26 -2.026 11.302 -1.138 1.00 0.00 C ATOM 355 C ALA A 26 -0.883 10.322 -1.420 1.00 0.00 C ATOM 356 O ALA A 26 0.218 10.713 -1.756 1.00 0.00 O ATOM 357 CB ALA A 26 -1.689 12.141 0.095 1.00 0.00 C ATOM 0 H ALA A 26 -3.635 10.578 0.061 1.00 0.00 H new ATOM 0 HA ALA A 26 -2.166 11.964 -1.992 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -0.776 12.707 -0.088 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -2.508 12.831 0.301 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -1.543 11.485 0.953 1.00 0.00 H new ATOM 363 N SER A 27 -1.142 9.047 -1.292 1.00 0.00 N ATOM 364 CA SER A 27 -0.092 8.033 -1.556 1.00 0.00 C ATOM 365 C SER A 27 -0.154 7.618 -3.022 1.00 0.00 C ATOM 366 O SER A 27 0.508 6.698 -3.453 1.00 0.00 O ATOM 367 CB SER A 27 -0.341 6.820 -0.666 1.00 0.00 C ATOM 368 OG SER A 27 -0.801 7.261 0.604 1.00 0.00 O ATOM 0 H SER A 27 -2.046 8.666 -1.013 1.00 0.00 H new ATOM 0 HA SER A 27 0.893 8.448 -1.340 1.00 0.00 H new ATOM 0 HB2 SER A 27 -1.079 6.162 -1.125 1.00 0.00 H new ATOM 0 HB3 SER A 27 0.576 6.242 -0.554 1.00 0.00 H new ATOM 0 HG SER A 27 -0.370 6.734 1.309 1.00 0.00 H new ATOM 374 N GLY A 28 -0.957 8.288 -3.792 1.00 0.00 N ATOM 375 CA GLY A 28 -1.081 7.932 -5.226 1.00 0.00 C ATOM 376 C GLY A 28 -2.357 7.127 -5.413 1.00 0.00 C ATOM 377 O GLY A 28 -3.424 7.517 -4.985 1.00 0.00 O ATOM 0 H GLY A 28 -1.536 9.071 -3.488 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -1.108 8.833 -5.839 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -0.216 7.352 -5.549 1.00 0.00 H new ATOM 381 N GLN A 29 -2.243 5.995 -6.026 1.00 0.00 N ATOM 382 CA GLN A 29 -3.425 5.131 -6.228 1.00 0.00 C ATOM 383 C GLN A 29 -3.062 3.734 -5.741 1.00 0.00 C ATOM 384 O GLN A 29 -1.915 3.343 -5.778 1.00 0.00 O ATOM 385 CB GLN A 29 -3.782 5.093 -7.712 1.00 0.00 C ATOM 386 CG GLN A 29 -4.422 6.420 -8.115 1.00 0.00 C ATOM 387 CD GLN A 29 -4.715 6.412 -9.616 1.00 0.00 C ATOM 388 OE1 GLN A 29 -3.874 6.777 -10.413 1.00 0.00 O ATOM 389 NE2 GLN A 29 -5.882 6.008 -10.038 1.00 0.00 N ATOM 0 H GLN A 29 -1.370 5.625 -6.401 1.00 0.00 H new ATOM 0 HA GLN A 29 -4.284 5.513 -5.677 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -2.887 4.913 -8.308 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -4.469 4.270 -7.911 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -5.344 6.576 -7.555 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -3.756 7.247 -7.868 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -6.588 5.701 -9.369 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -6.088 5.999 -11.037 1.00 0.00 H new ATOM 398 N TRP A 30 -4.009 2.983 -5.264 1.00 0.00 N ATOM 399 CA TRP A 30 -3.672 1.626 -4.767 1.00 0.00 C ATOM 400 C TRP A 30 -4.587 0.597 -5.415 1.00 0.00 C ATOM 401 O TRP A 30 -5.471 0.925 -6.173 1.00 0.00 O ATOM 402 CB TRP A 30 -3.892 1.523 -3.262 1.00 0.00 C ATOM 403 CG TRP A 30 -3.406 2.727 -2.506 1.00 0.00 C ATOM 404 CD1 TRP A 30 -3.507 4.044 -2.854 1.00 0.00 C ATOM 405 CD2 TRP A 30 -2.771 2.713 -1.211 1.00 0.00 C ATOM 406 NE1 TRP A 30 -2.931 4.807 -1.869 1.00 0.00 N ATOM 407 CE2 TRP A 30 -2.477 4.039 -0.834 1.00 0.00 C ATOM 408 CE3 TRP A 30 -2.417 1.678 -0.340 1.00 0.00 C ATOM 409 CZ2 TRP A 30 -1.861 4.330 0.362 1.00 0.00 C ATOM 410 CZ3 TRP A 30 -1.797 1.967 0.873 1.00 0.00 C ATOM 411 CH2 TRP A 30 -1.521 3.292 1.222 1.00 0.00 C ATOM 0 H TRP A 30 -4.992 3.246 -5.197 1.00 0.00 H new ATOM 0 HA TRP A 30 -2.626 1.442 -5.011 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -4.955 1.385 -3.066 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -3.381 0.636 -2.887 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -3.965 4.423 -3.756 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -2.852 5.823 -1.905 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -2.625 0.653 -0.608 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -1.644 5.354 0.629 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -1.529 1.166 1.545 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -1.041 3.511 2.165 1.00 0.00 H new ATOM 422 N GLY A 31 -4.392 -0.647 -5.079 1.00 0.00 N ATOM 423 CA GLY A 31 -5.256 -1.726 -5.630 1.00 0.00 C ATOM 424 C GLY A 31 -5.623 -2.677 -4.490 1.00 0.00 C ATOM 425 O GLY A 31 -4.900 -2.800 -3.519 1.00 0.00 O ATOM 0 H GLY A 31 -3.663 -0.965 -4.440 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -6.156 -1.302 -6.075 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -4.733 -2.265 -6.420 1.00 0.00 H new ATOM 429 N VAL A 32 -6.736 -3.348 -4.587 1.00 0.00 N ATOM 430 CA VAL A 32 -7.126 -4.284 -3.494 1.00 0.00 C ATOM 431 C VAL A 32 -6.957 -5.720 -3.979 1.00 0.00 C ATOM 432 O VAL A 32 -7.351 -6.070 -5.075 1.00 0.00 O ATOM 433 CB VAL A 32 -8.581 -4.039 -3.089 1.00 0.00 C ATOM 434 CG1 VAL A 32 -9.092 -5.204 -2.245 1.00 0.00 C ATOM 435 CG2 VAL A 32 -8.663 -2.762 -2.261 1.00 0.00 C ATOM 0 H VAL A 32 -7.389 -3.291 -5.369 1.00 0.00 H new ATOM 0 HA VAL A 32 -6.488 -4.115 -2.627 1.00 0.00 H new ATOM 0 HB VAL A 32 -9.190 -3.947 -3.989 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -10.128 -5.021 -1.961 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -9.032 -6.126 -2.823 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -8.481 -5.298 -1.347 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -9.698 -2.583 -1.970 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -8.048 -2.868 -1.367 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -8.302 -1.921 -2.853 1.00 0.00 H new ATOM 445 N GLN A 33 -6.370 -6.551 -3.170 1.00 0.00 N ATOM 446 CA GLN A 33 -6.164 -7.970 -3.579 1.00 0.00 C ATOM 447 C GLN A 33 -5.939 -8.834 -2.337 1.00 0.00 C ATOM 448 O GLN A 33 -5.333 -8.408 -1.375 1.00 0.00 O ATOM 449 CB GLN A 33 -4.939 -8.065 -4.493 1.00 0.00 C ATOM 450 CG GLN A 33 -5.202 -7.288 -5.785 1.00 0.00 C ATOM 451 CD GLN A 33 -4.024 -7.477 -6.744 1.00 0.00 C ATOM 452 OE1 GLN A 33 -3.692 -8.590 -7.105 1.00 0.00 O ATOM 453 NE2 GLN A 33 -3.375 -6.430 -7.174 1.00 0.00 N ATOM 0 H GLN A 33 -6.022 -6.312 -2.241 1.00 0.00 H new ATOM 0 HA GLN A 33 -7.046 -8.324 -4.113 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -4.062 -7.662 -3.986 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -4.723 -9.109 -4.722 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -6.123 -7.638 -6.251 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -5.338 -6.229 -5.564 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -3.654 -5.497 -6.871 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -2.589 -6.545 -7.813 1.00 0.00 H new ATOM 462 N ASN A 34 -6.422 -10.047 -2.351 1.00 0.00 N ATOM 463 CA ASN A 34 -6.234 -10.936 -1.170 1.00 0.00 C ATOM 464 C ASN A 34 -6.867 -10.288 0.062 1.00 0.00 C ATOM 465 O ASN A 34 -6.615 -10.685 1.183 1.00 0.00 O ATOM 466 CB ASN A 34 -4.739 -11.149 -0.924 1.00 0.00 C ATOM 467 CG ASN A 34 -4.399 -12.630 -1.096 1.00 0.00 C ATOM 468 OD1 ASN A 34 -5.133 -13.491 -0.652 1.00 0.00 O ATOM 469 ND2 ASN A 34 -3.308 -12.967 -1.730 1.00 0.00 N ATOM 0 H ASN A 34 -6.938 -10.460 -3.128 1.00 0.00 H new ATOM 0 HA ASN A 34 -6.711 -11.898 -1.360 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -4.156 -10.548 -1.621 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -4.474 -10.819 0.080 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -3.073 -13.952 -1.852 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -2.691 -12.245 -2.103 1.00 0.00 H new ATOM 476 N GLY A 35 -7.689 -9.294 -0.135 1.00 0.00 N ATOM 477 CA GLY A 35 -8.339 -8.623 1.026 1.00 0.00 C ATOM 478 C GLY A 35 -7.305 -7.791 1.786 1.00 0.00 C ATOM 479 O GLY A 35 -7.360 -7.671 2.994 1.00 0.00 O ATOM 0 H GLY A 35 -7.939 -8.918 -1.050 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -9.152 -7.984 0.681 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -8.779 -9.368 1.689 1.00 0.00 H new ATOM 483 N GLN A 36 -6.363 -7.212 1.092 1.00 0.00 N ATOM 484 CA GLN A 36 -5.333 -6.387 1.784 1.00 0.00 C ATOM 485 C GLN A 36 -4.923 -5.220 0.891 1.00 0.00 C ATOM 486 O GLN A 36 -4.935 -5.312 -0.320 1.00 0.00 O ATOM 487 CB GLN A 36 -4.106 -7.241 2.093 1.00 0.00 C ATOM 488 CG GLN A 36 -3.375 -7.579 0.792 1.00 0.00 C ATOM 489 CD GLN A 36 -2.924 -9.041 0.821 1.00 0.00 C ATOM 490 OE1 GLN A 36 -2.765 -9.661 -0.211 1.00 0.00 O ATOM 491 NE2 GLN A 36 -2.708 -9.621 1.970 1.00 0.00 N ATOM 0 H GLN A 36 -6.262 -7.274 0.079 1.00 0.00 H new ATOM 0 HA GLN A 36 -5.752 -6.005 2.715 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -3.439 -6.706 2.768 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -4.407 -8.157 2.602 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -4.032 -7.407 -0.061 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -2.513 -6.924 0.667 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -2.841 -9.101 2.837 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -2.406 -10.595 2.001 1.00 0.00 H new ATOM 500 N TRP A 37 -4.570 -4.118 1.486 1.00 0.00 N ATOM 501 CA TRP A 37 -4.169 -2.932 0.702 1.00 0.00 C ATOM 502 C TRP A 37 -2.745 -3.050 0.175 1.00 0.00 C ATOM 503 O TRP A 37 -1.832 -3.442 0.874 1.00 0.00 O ATOM 504 CB TRP A 37 -4.276 -1.729 1.615 1.00 0.00 C ATOM 505 CG TRP A 37 -5.590 -1.105 1.425 1.00 0.00 C ATOM 506 CD1 TRP A 37 -6.354 -0.686 2.420 1.00 0.00 C ATOM 507 CD2 TRP A 37 -6.297 -0.811 0.192 1.00 0.00 C ATOM 508 NE1 TRP A 37 -7.505 -0.147 1.911 1.00 0.00 N ATOM 509 CE2 TRP A 37 -7.524 -0.199 0.526 1.00 0.00 C ATOM 510 CE3 TRP A 37 -6.001 -1.014 -1.166 1.00 0.00 C ATOM 511 CZ2 TRP A 37 -8.429 0.201 -0.461 1.00 0.00 C ATOM 512 CZ3 TRP A 37 -6.905 -0.614 -2.153 1.00 0.00 C ATOM 513 CH2 TRP A 37 -8.116 -0.009 -1.801 1.00 0.00 C ATOM 0 H TRP A 37 -4.544 -3.992 2.498 1.00 0.00 H new ATOM 0 HA TRP A 37 -4.822 -2.838 -0.166 1.00 0.00 H new ATOM 0 HB2 TRP A 37 -4.149 -2.032 2.654 1.00 0.00 H new ATOM 0 HB3 TRP A 37 -3.483 -1.015 1.392 1.00 0.00 H new ATOM 0 HD1 TRP A 37 -6.108 -0.758 3.469 1.00 0.00 H new ATOM 0 HE1 TRP A 37 -8.255 0.244 2.480 1.00 0.00 H new ATOM 0 HE3 TRP A 37 -5.070 -1.482 -1.449 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 -9.363 0.669 -0.187 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 -6.667 -0.773 -3.194 1.00 0.00 H new ATOM 0 HH2 TRP A 37 -8.810 0.296 -2.571 1.00 0.00 H new ATOM 524 N CYS A 38 -2.554 -2.678 -1.060 1.00 0.00 N ATOM 525 CA CYS A 38 -1.198 -2.725 -1.659 1.00 0.00 C ATOM 526 C CYS A 38 -0.928 -1.384 -2.345 1.00 0.00 C ATOM 527 O CYS A 38 -1.824 -0.751 -2.862 1.00 0.00 O ATOM 528 CB CYS A 38 -1.122 -3.860 -2.676 1.00 0.00 C ATOM 529 SG CYS A 38 -2.320 -3.571 -3.997 1.00 0.00 S ATOM 0 H CYS A 38 -3.288 -2.341 -1.683 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.450 -2.903 -0.886 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -0.116 -3.923 -3.091 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -1.326 -4.813 -2.188 1.00 0.00 H new ATOM 534 N GLY A 39 0.293 -0.940 -2.335 1.00 0.00 N ATOM 535 CA GLY A 39 0.618 0.373 -2.967 1.00 0.00 C ATOM 536 C GLY A 39 0.902 0.190 -4.456 1.00 0.00 C ATOM 537 O GLY A 39 1.778 -0.556 -4.846 1.00 0.00 O ATOM 0 H GLY A 39 1.085 -1.427 -1.917 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -0.213 1.065 -2.831 1.00 0.00 H new ATOM 0 HA3 GLY A 39 1.485 0.816 -2.476 1.00 0.00 H new ATOM 541 N ILE A 40 0.174 0.878 -5.292 1.00 0.00 N ATOM 542 CA ILE A 40 0.408 0.755 -6.755 1.00 0.00 C ATOM 543 C ILE A 40 1.451 1.783 -7.180 1.00 0.00 C ATOM 544 O ILE A 40 1.257 2.975 -7.051 1.00 0.00 O ATOM 545 CB ILE A 40 -0.903 1.002 -7.500 1.00 0.00 C ATOM 546 CG1 ILE A 40 -1.813 -0.213 -7.313 1.00 0.00 C ATOM 547 CG2 ILE A 40 -0.628 1.221 -8.990 1.00 0.00 C ATOM 548 CD1 ILE A 40 -2.960 -0.148 -8.314 1.00 0.00 C ATOM 0 H ILE A 40 -0.572 1.519 -5.024 1.00 0.00 H new ATOM 0 HA ILE A 40 0.769 -0.246 -6.992 1.00 0.00 H new ATOM 0 HB ILE A 40 -1.388 1.893 -7.102 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -1.244 -1.132 -7.455 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -2.205 -0.234 -6.296 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -1.569 1.396 -9.512 1.00 0.00 H new ATOM 0 HG22 ILE A 40 0.023 2.086 -9.117 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -0.143 0.337 -9.404 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -3.609 -1.014 -8.181 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -3.534 0.764 -8.151 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -2.559 -0.148 -9.327 1.00 0.00 H new ATOM 560 N ASP A 41 2.560 1.328 -7.684 1.00 0.00 N ATOM 561 CA ASP A 41 3.625 2.273 -8.119 1.00 0.00 C ATOM 562 C ASP A 41 4.051 1.934 -9.545 1.00 0.00 C ATOM 563 O ASP A 41 4.201 0.782 -9.900 1.00 0.00 O ATOM 564 CB ASP A 41 4.829 2.151 -7.183 1.00 0.00 C ATOM 565 CG ASP A 41 5.961 3.049 -7.686 1.00 0.00 C ATOM 566 OD1 ASP A 41 5.725 4.237 -7.833 1.00 0.00 O ATOM 567 OD2 ASP A 41 7.042 2.534 -7.915 1.00 0.00 O ATOM 0 H ASP A 41 2.777 0.340 -7.815 1.00 0.00 H new ATOM 0 HA ASP A 41 3.243 3.293 -8.086 1.00 0.00 H new ATOM 0 HB2 ASP A 41 4.546 2.438 -6.170 1.00 0.00 H new ATOM 0 HB3 ASP A 41 5.165 1.115 -7.139 1.00 0.00 H new ATOM 572 N TYR A 42 4.247 2.924 -10.369 1.00 0.00 N ATOM 573 CA TYR A 42 4.659 2.659 -11.763 1.00 0.00 C ATOM 574 C TYR A 42 6.119 2.207 -11.784 1.00 0.00 C ATOM 575 O TYR A 42 6.501 1.346 -12.553 1.00 0.00 O ATOM 576 CB TYR A 42 4.493 3.944 -12.559 1.00 0.00 C ATOM 577 CG TYR A 42 3.111 3.985 -13.153 1.00 0.00 C ATOM 578 CD1 TYR A 42 2.684 2.954 -13.993 1.00 0.00 C ATOM 579 CD2 TYR A 42 2.256 5.052 -12.861 1.00 0.00 C ATOM 580 CE1 TYR A 42 1.400 2.987 -14.544 1.00 0.00 C ATOM 581 CE2 TYR A 42 0.970 5.086 -13.412 1.00 0.00 C ATOM 582 CZ TYR A 42 0.543 4.054 -14.255 1.00 0.00 C ATOM 583 OH TYR A 42 -0.725 4.087 -14.798 1.00 0.00 O ATOM 0 H TYR A 42 4.137 3.909 -10.130 1.00 0.00 H new ATOM 0 HA TYR A 42 4.046 1.872 -12.202 1.00 0.00 H new ATOM 0 HB2 TYR A 42 4.650 4.808 -11.913 1.00 0.00 H new ATOM 0 HB3 TYR A 42 5.243 3.996 -13.349 1.00 0.00 H new ATOM 0 HD1 TYR A 42 3.346 2.131 -14.217 1.00 0.00 H new ATOM 0 HD2 TYR A 42 2.587 5.849 -12.211 1.00 0.00 H new ATOM 0 HE1 TYR A 42 1.070 2.189 -15.193 1.00 0.00 H new ATOM 0 HE2 TYR A 42 0.307 5.909 -13.187 1.00 0.00 H new ATOM 0 HH TYR A 42 -1.189 4.895 -14.496 1.00 0.00 H new ATOM 593 N SER A 43 6.937 2.769 -10.938 1.00 0.00 N ATOM 594 CA SER A 43 8.367 2.360 -10.903 1.00 0.00 C ATOM 595 C SER A 43 8.479 0.999 -10.211 1.00 0.00 C ATOM 596 O SER A 43 9.515 0.366 -10.225 1.00 0.00 O ATOM 597 CB SER A 43 9.178 3.398 -10.125 1.00 0.00 C ATOM 598 OG SER A 43 10.015 4.111 -11.026 1.00 0.00 O ATOM 0 H SER A 43 6.676 3.494 -10.270 1.00 0.00 H new ATOM 0 HA SER A 43 8.755 2.290 -11.919 1.00 0.00 H new ATOM 0 HB2 SER A 43 8.509 4.087 -9.609 1.00 0.00 H new ATOM 0 HB3 SER A 43 9.781 2.907 -9.361 1.00 0.00 H new ATOM 0 HG SER A 43 10.535 4.778 -10.531 1.00 0.00 H new ATOM 604 N TYR A 44 7.413 0.546 -9.606 1.00 0.00 N ATOM 605 CA TYR A 44 7.444 -0.769 -8.913 1.00 0.00 C ATOM 606 C TYR A 44 7.388 -1.889 -9.957 1.00 0.00 C ATOM 607 O TYR A 44 6.629 -1.829 -10.905 1.00 0.00 O ATOM 608 CB TYR A 44 6.234 -0.856 -7.972 1.00 0.00 C ATOM 609 CG TYR A 44 5.922 -2.298 -7.656 1.00 0.00 C ATOM 610 CD1 TYR A 44 6.583 -2.947 -6.607 1.00 0.00 C ATOM 611 CD2 TYR A 44 4.970 -2.984 -8.417 1.00 0.00 C ATOM 612 CE1 TYR A 44 6.291 -4.284 -6.319 1.00 0.00 C ATOM 613 CE2 TYR A 44 4.678 -4.320 -8.130 1.00 0.00 C ATOM 614 CZ TYR A 44 5.337 -4.972 -7.080 1.00 0.00 C ATOM 615 OH TYR A 44 5.049 -6.292 -6.798 1.00 0.00 O ATOM 0 H TYR A 44 6.519 1.035 -9.564 1.00 0.00 H new ATOM 0 HA TYR A 44 8.361 -0.874 -8.333 1.00 0.00 H new ATOM 0 HB2 TYR A 44 6.440 -0.311 -7.051 1.00 0.00 H new ATOM 0 HB3 TYR A 44 5.369 -0.382 -8.436 1.00 0.00 H new ATOM 0 HD1 TYR A 44 7.318 -2.416 -6.020 1.00 0.00 H new ATOM 0 HD2 TYR A 44 4.461 -2.481 -9.226 1.00 0.00 H new ATOM 0 HE1 TYR A 44 6.801 -4.786 -5.510 1.00 0.00 H new ATOM 0 HE2 TYR A 44 3.944 -4.850 -8.718 1.00 0.00 H new ATOM 0 HH TYR A 44 4.155 -6.354 -6.402 1.00 0.00 H new ATOM 625 N GLY A 45 8.186 -2.908 -9.792 1.00 0.00 N ATOM 626 CA GLY A 45 8.177 -4.029 -10.775 1.00 0.00 C ATOM 627 C GLY A 45 9.322 -4.993 -10.460 1.00 0.00 C ATOM 628 O GLY A 45 9.116 -6.176 -10.272 1.00 0.00 O ATOM 0 H GLY A 45 8.844 -3.013 -9.020 1.00 0.00 H new ATOM 0 HA2 GLY A 45 7.223 -4.555 -10.734 1.00 0.00 H new ATOM 0 HA3 GLY A 45 8.283 -3.640 -11.788 1.00 0.00 H new ATOM 632 N GLN A 46 10.528 -4.498 -10.400 1.00 0.00 N ATOM 633 CA GLN A 46 11.684 -5.388 -10.098 1.00 0.00 C ATOM 634 C GLN A 46 12.281 -5.005 -8.742 1.00 0.00 C ATOM 635 O GLN A 46 13.163 -4.163 -8.722 1.00 0.00 O ATOM 636 CB GLN A 46 12.748 -5.229 -11.187 1.00 0.00 C ATOM 637 CG GLN A 46 12.625 -6.376 -12.191 1.00 0.00 C ATOM 638 CD GLN A 46 14.021 -6.859 -12.588 1.00 0.00 C ATOM 639 OE1 GLN A 46 14.830 -6.089 -13.065 1.00 0.00 O ATOM 640 NE2 GLN A 46 14.340 -8.112 -12.411 1.00 0.00 N ATOM 641 OXT GLN A 46 11.846 -5.560 -7.747 1.00 0.00 O ATOM 0 H GLN A 46 10.762 -3.516 -10.547 1.00 0.00 H new ATOM 0 HA GLN A 46 11.347 -6.424 -10.067 1.00 0.00 H new ATOM 0 HB2 GLN A 46 12.624 -4.272 -11.695 1.00 0.00 H new ATOM 0 HB3 GLN A 46 13.743 -5.227 -10.741 1.00 0.00 H new ATOM 0 HG2 GLN A 46 12.055 -7.196 -11.754 1.00 0.00 H new ATOM 0 HG3 GLN A 46 12.079 -6.044 -13.074 1.00 0.00 H new ATOM 0 HE21 GLN A 46 13.661 -8.759 -12.010 1.00 0.00 H new ATOM 0 HE22 GLN A 46 15.268 -8.444 -12.673 1.00 0.00 H new TER 650 GLN A 46