@MOLECULE cyclo(l-arginyl-l-phenylalanyl-l-serylglycyl-l-tyrosyl) 82 84 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.8983 -1.2642 -3.1786 O.2 1 ARG1111111111 -0.4994 2 O 2.5693 -3.0584 -1.6070 O.2 5 TYR5555555555 -0.5246 3 O -1.5704 3.0252 -0.8232 O.2 2 PHE2222222222 -0.4789 4 OG -1.7526 3.5924 4.0000 O.3 3 SER3333333333 -0.5224 5 O 2.2907 1.6463 -0.7824 O.2 4 GLY4444444444 -0.5206 6 O -0.0108 0.7117 2.7588 O.2 3 SER3333333333 -0.5314 7 OH 8.7208 2.2799 0.2212 O.3 5 TYR5555555555 -0.4731 8 N 1.0532 -1.3665 -1.4744 N.am 1 ARG1111111111 -0.6037 9 N -1.5242 -0.2460 -1.1815 N.am 2 PHE2222222222 -0.6305 10 N 3.0234 -0.2152 0.2611 N.am 5 TYR5555555555 -0.5991 11 N -2.1340 1.6654 0.8969 N.am 3 SER3333333333 -0.6253 12 N 1.0119 2.3793 1.5990 N.am 4 GLY4444444444 -0.5617 13 NE -2.6539 -4.0823 1.2733 N.pl3 1 ARG1111111111 -0.5659 14 NH1 -3.2096 -6.1094 2.5058 N.pl3 1 ARG1111111111 -0.6765 15 NH2 -3.4897 -3.9671 3.4640 N.pl3 1 ARG1111111111 -0.6229 16 CA -0.1273 -2.1789 -1.7896 C.3 1 ARG1111111111 0.0226 17 CB -0.5707 -3.0951 -0.6302 C.3 1 ARG1111111111 -0.2998 18 CA -2.4962 0.8312 -1.3862 C.3 2 PHE2222222222 0.0437 19 CA 3.4080 -0.8628 -0.9966 C.3 5 TYR5555555555 0.0148 20 C -1.2804 -1.2135 -2.1422 C.2 1 ARG1111111111 0.5675 21 CG -1.8776 -3.7983 -1.0153 C.3 1 ARG1111111111 -0.2610 22 CB -3.9261 0.3502 -1.0699 C.3 2 PHE2222222222 -0.3208 23 C 2.3179 -1.8965 -1.3799 C.2 5 TYR5555555555 0.5554 24 CB 4.7642 -1.5702 -0.8232 C.3 5 TYR5555555555 -0.3004 25 C -2.0403 1.9756 -0.4575 C.2 2 PHE2222222222 0.5516 26 CD -2.3418 -4.8088 0.0496 C.3 1 ARG1111111111 -0.0820 27 CA -1.4314 2.4751 1.8807 C.3 3 SER3333333333 -0.0396 28 CG -4.9113 1.4626 -1.2408 C.ar 2 PHE2222222222 -0.0015 29 CG 5.8255 -0.5600 -0.5156 C.ar 5 TYR5555555555 -0.0593 30 C 2.5504 1.0772 0.2573 C.2 4 GLY4444444444 0.5432 31 C -0.0909 1.7519 2.1406 C.2 3 SER3333333333 0.5480 32 CA 2.3139 1.7248 1.6242 C.3 4 GLY4444444444 -0.1512 33 CB -2.2554 2.5656 3.1841 C.3 3 SER3333333333 -0.0204 34 CD1 -5.2373 2.3051 -0.1755 C.ar 2 PHE2222222222 -0.1692 35 CD2 -5.5141 1.6516 -2.4848 C.ar 2 PHE2222222222 -0.1630 36 CD1 6.5203 0.0668 -1.5581 C.ar 5 TYR5555555555 -0.0950 37 CD2 6.1018 -0.2154 0.8085 C.ar 5 TYR5555555555 -0.0980 38 CE1 -6.1596 3.3336 -0.3569 C.ar 2 PHE2222222222 -0.1395 39 CE2 -6.4450 2.6721 -2.6602 C.ar 2 PHE2222222222 -0.1338 40 CE1 7.4903 1.0194 -1.2862 C.ar 5 TYR5555555555 -0.2338 41 CE2 7.0612 0.7508 1.1087 C.ar 5 TYR5555555555 -0.3058 42 CZ -6.7699 3.5135 -1.5970 C.ar 2 PHE2222222222 -0.1546 43 CZ 7.7498 1.3457 0.0516 C.ar 5 TYR5555555555 0.2836 44 CZ -3.0819 -4.7095 2.3246 C.cat 1 ARG1111111111 0.5074 45 HA 0.0990 -2.8184 -2.6914 H 1 ARG1111111111 0.1872 46 HB1 -0.7043 -2.5389 0.3172 H 1 ARG1111111111 0.1625 47 HB2 0.2312 -3.8324 -0.4182 H 1 ARG1111111111 0.1692 48 HA -2.4435 1.1881 -2.4566 H 2 PHE2222222222 0.1989 49 HA 3.4829 -0.0947 -1.8226 H 5 TYR5555555555 0.1951 50 HG1 -2.6829 -3.0511 -1.1694 H 1 ARG1111111111 0.1565 51 HG2 -1.7555 -4.3305 -1.9787 H 1 ARG1111111111 0.1426 52 H 0.8972 -0.3955 -1.2285 H 1 ARG1111111111 0.3292 53 H -1.1280 -0.3345 -0.2561 H 2 PHE2222222222 0.3180 54 HB1 -4.1646 -0.4970 -1.7567 H 2 PHE2222222222 0.1836 55 HB2 -3.9934 -0.0976 -0.0595 H 2 PHE2222222222 0.1586 56 HB1 4.6941 -2.3505 -0.0363 H 5 TYR5555555555 0.1659 57 HB2 4.9996 -2.1510 -1.7426 H 5 TYR5555555555 0.1803 58 HD1 -1.5342 -5.5565 0.2274 H 1 ARG1111111111 0.1337 59 HD2 -3.2272 -5.3657 -0.3401 H 1 ARG1111111111 0.1205 60 HA -1.2620 3.5099 1.4686 H 3 SER3333333333 0.1858 61 H 3.2637 -0.7003 1.1128 H 5 TYR5555555555 0.3203 62 H -2.5069 0.7828 1.2204 H 3 SER3333333333 0.3256 63 HA1 2.3635 0.9939 2.4672 H 4 GLY4444444444 0.1852 64 HA2 3.1106 2.4886 1.8078 H 4 GLY4444444444 0.1771 65 HB1 -2.1395 1.6639 3.8200 H 3 SER3333333333 0.1693 66 HB2 -3.3268 2.7410 2.9693 H 3 SER3333333333 0.1329 67 H 0.9055 3.1242 0.9156 H 4 GLY4444444444 0.3351 68 HD1 -4.7697 2.1655 0.7966 H 2 PHE2222222222 0.1509 69 HD2 -5.2564 1.0005 -3.3193 H 2 PHE2222222222 0.1603 70 HD1 6.2978 -0.1941 -2.5933 H 5 TYR5555555555 0.1587 71 HD2 5.5748 -0.7097 1.6229 H 5 TYR5555555555 0.1446 72 HE1 -6.4027 3.9984 0.4697 H 2 PHE2222222222 0.1460 73 HE2 -6.9156 2.8133 -3.6312 H 2 PHE2222222222 0.1496 74 HE1 8.0474 1.5138 -2.0786 H 5 TYR5555555555 0.1773 75 HE2 7.2708 1.0217 2.1364 H 5 TYR5555555555 0.1588 76 HZ -7.4974 4.3099 -1.7367 H 2 PHE2222222222 0.1478 77 H -1.8473 4.4663 3.5685 H 3 SER3333333333 0.3117 78 HH 8.9051 2.4778 1.1671 H 5 TYR5555555555 0.3266 79 HH11 -3.8745 -6.4204 3.1933 H 1 ARG1111111111 0.2921 80 HH12 -3.2442 -6.6699 1.6725 H 1 ARG1111111111 0.2884 81 HH21 -3.1757 -4.3385 4.3522 H 1 ARG1111111111 0.2844 82 HH22 -3.3048 -2.9770 3.3913 H 1 ARG1111111111 0.2966 @BOND 1 1 20 2 2 2 23 2 3 3 25 2 4 4 33 1 5 4 77 1 6 5 30 2 7 6 31 2 8 7 43 1 9 7 78 1 10 8 16 1 11 8 23 am 12 8 52 1 13 9 18 1 14 9 20 am 15 9 53 1 16 10 19 1 17 10 30 am 18 10 61 1 19 11 25 am 20 11 27 1 21 11 62 1 22 12 31 am 23 12 32 1 24 12 67 1 25 13 26 1 26 13 44 2 27 14 44 1 28 14 79 1 29 14 80 1 30 15 44 1 31 15 81 1 32 15 82 1 33 16 17 1 34 16 20 1 35 16 45 1 36 17 21 1 37 17 46 1 38 17 47 1 39 18 22 1 40 18 25 1 41 18 48 1 42 19 23 1 43 19 24 1 44 19 49 1 45 21 26 1 46 21 50 1 47 21 51 1 48 22 28 1 49 22 54 1 50 22 55 1 51 24 29 1 52 24 56 1 53 24 57 1 54 26 58 1 55 26 59 1 56 27 31 1 57 27 33 1 58 27 60 1 59 28 34 ar 60 28 35 ar 61 29 36 ar 62 29 37 ar 63 30 32 1 64 32 63 1 65 32 64 1 66 33 65 1 67 33 66 1 68 34 38 ar 69 34 68 1 70 35 39 ar 71 35 69 1 72 36 40 ar 73 36 70 1 74 37 41 ar 75 37 71 1 76 38 42 ar 77 38 72 1 78 39 42 ar 79 39 73 1 80 40 43 ar 81 40 74 1 82 41 43 ar 83 41 75 1 84 42 76 1