FMO DATABASE

FMODB ID: QL7LY

Calculation Name: 1H0H-B-Xray547

Preferred Name:

Target Type:

Ligand Name: 2-amino-5,6-dimercapto-7-methyl-3,7,8a,9-tetrahydro-8-oxa-1,3,9,10-tetraaza-anthracen-4-one guanosine dinucleotide | guanylate-o'-phosphoric acid mono-(2-amino-5,6-dimercapto-4-oxo-3,5,6,7,8a,9,10,10a-octahydro-4h-8-oxa-1,3,9,10-tetraaza-anthracen-7-ylmethyl) ester | iron/sulfur cluster | 4-(2-hydroxyethyl)-1-piperazine ethanesulfonic acid | selenocysteine | calcium ion | tungsten ion | unknown atom or ion

Ligand 3-letter code: MGD | 2MD | SF4 | EPE | SEC | CA | W | UNX

Ligand of Interest (LOI):

PDB ID: 1H0H

Chain ID: B

ChEMBL ID:

UniProt ID: Q934F5

Base Structure: X-ray

Registration Date: 2025-10-05

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	214
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2544252.911646
FMO2-HF: Nuclear repulsion	2456168.260364
FMO2-HF: Total energy	-88084.651282
FMO2-MP2: Total energy	-88326.624081

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:1:SER)

Summations of interaction energy for fragment #1(A:1:SER)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-324.103	-313.883	15.431	-12.759	-12.889	-0.061

Interaction energy analysis for fragmet #1(A:1:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.833 / q_NPA : 0.926

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	GLY	0	0.063	0.038	3.825	2.214	3.476	-0.017	-0.577	-0.667	0.000
96	A	96	ASP	-1	-0.915	-0.946	4.795	-54.018	-53.863	-0.001	-0.028	-0.126	0.000
97	A	97	ALA	0	-0.001	0.001	2.758	-19.233	-16.630	0.364	-1.298	-1.668	-0.013
98	A	98	THR	0	-0.089	-0.096	2.161	-33.374	-30.670	7.075	-5.770	-4.008	-0.051
99	A	99	GLY	0	0.046	0.014	2.795	-10.439	-8.395	0.666	-1.521	-1.189	-0.015
100	A	100	CYS	0	-0.102	-0.028	3.389	7.518	7.436	0.027	0.066	-0.011	0.000
165	A	165	ASP	-1	-0.834	-0.896	3.418	-74.394	-73.504	0.006	-0.472	-0.424	-0.003
166	A	166	LEU	0	-0.017	-0.002	4.040	6.238	6.812	0.003	-0.172	-0.405	0.000
167	A	167	SER	0	0.048	0.020	5.766	3.502	3.643	-0.001	-0.009	-0.130	0.000
196	A	196	ARG	1	0.916	0.960	2.108	37.541	37.470	7.309	-2.978	-4.261	0.021
4	A	4	PHE	0	-0.035	-0.040	7.176	0.993	0.993	0.000	0.000	0.000	0.000
5	A	5	PHE	0	0.042	0.032	10.894	0.471	0.471	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.015	-0.018	14.018	0.525	0.525	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.739	-0.828	17.114	-13.234	-13.234	0.000	0.000	0.000	0.000
8	A	8	THR	0	-0.034	-0.053	20.469	0.656	0.656	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.048	-0.049	23.204	0.622	0.622	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.875	0.945	21.977	13.729	13.729	0.000	0.000	0.000	0.000
11	A	11	CYS	0	-0.040	0.007	23.699	0.009	0.009	0.000	0.000	0.000	0.000
12	A	12	THR	0	0.031	0.004	25.312	0.277	0.277	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.046	0.018	27.223	0.303	0.303	0.000	0.000	0.000	0.000
14	A	14	CYS	0	-0.059	-0.021	26.554	0.025	0.025	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.876	0.939	25.624	10.378	10.378	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.052	0.038	24.893	-0.058	-0.058	0.000	0.000	0.000	0.000
17	A	17	CYS	-1	-0.849	-0.897	19.863	-14.446	-14.446	0.000	0.000	0.000	0.000
18	A	18	GLN	0	0.049	-0.011	21.058	-0.467	-0.467	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.036	-0.016	23.172	-0.015	-0.015	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.002	0.000	21.201	0.009	0.009	0.000	0.000	0.000	0.000
21	A	21	CYS	0	-0.008	-0.001	18.852	-0.674	-0.674	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.850	0.942	20.208	11.315	11.315	0.000	0.000	0.000	0.000
23	A	23	GLN	0	-0.019	-0.015	23.335	-0.369	-0.369	0.000	0.000	0.000	0.000
24	A	24	TRP	0	-0.037	-0.045	16.950	0.474	0.474	0.000	0.000	0.000	0.000
25	A	25	HIS	1	0.789	0.859	15.976	16.888	16.888	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.017	0.031	21.175	0.240	0.240	0.000	0.000	0.000	0.000
27	A	27	ASN	0	-0.063	-0.025	21.519	0.342	0.342	0.000	0.000	0.000	0.000
28	A	28	PRO	0	0.007	0.013	25.329	0.197	0.197	0.000	0.000	0.000	0.000
29	A	29	ALA	0	-0.012	-0.016	28.401	-0.254	-0.254	0.000	0.000	0.000	0.000
30	A	30	THR	0	0.013	-0.001	29.036	-0.104	-0.104	0.000	0.000	0.000	0.000
31	A	31	PRO	0	-0.012	-0.016	31.909	0.050	0.050	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.040	-0.011	32.397	-0.198	-0.198	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.898	-0.938	35.433	-7.479	-7.479	0.000	0.000	0.000	0.000
34	A	34	ASN	0	-0.047	-0.029	37.000	-0.169	-0.169	0.000	0.000	0.000	0.000
35	A	35	THR	0	0.030	0.013	37.110	0.166	0.166	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.013	0.014	39.678	0.106	0.106	0.000	0.000	0.000	0.000
37	A	37	PHE	0	0.003	0.008	34.619	-0.075	-0.075	0.000	0.000	0.000	0.000
38	A	38	HIS	0	0.042	0.016	34.030	-0.101	-0.101	0.000	0.000	0.000	0.000
39	A	39	GLN	0	0.034	0.029	28.943	-0.220	-0.220	0.000	0.000	0.000	0.000
40	A	40	ASN	0	0.030	-0.014	30.224	0.166	0.166	0.000	0.000	0.000	0.000
41	A	41	PRO	0	-0.034	-0.017	27.629	-0.223	-0.223	0.000	0.000	0.000	0.000
42	A	42	PRO	0	0.027	0.018	29.168	-0.212	-0.212	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.728	-0.844	25.687	-11.741	-11.741	0.000	0.000	0.000	0.000
44	A	44	PHE	0	-0.020	0.010	19.541	0.088	0.088	0.000	0.000	0.000	0.000
45	A	45	ASN	0	0.031	0.011	24.395	0.159	0.159	0.000	0.000	0.000	0.000
46	A	46	PHE	0	0.036	0.027	23.546	-0.410	-0.410	0.000	0.000	0.000	0.000
47	A	47	HIS	0	0.036	0.015	23.360	-0.606	-0.606	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.084	-0.074	23.631	0.018	0.018	0.000	0.000	0.000	0.000
49	A	49	TYR	0	0.049	0.020	17.900	-0.156	-0.156	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.760	0.849	17.164	15.985	15.985	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.035	-0.007	20.307	0.560	0.560	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.038	-0.027	23.012	-0.308	-0.308	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.784	0.886	22.815	12.727	12.727	0.000	0.000	0.000	0.000
54	A	54	MET	0	-0.098	-0.059	26.748	-0.181	-0.181	0.000	0.000	0.000	0.000
55	A	55	HIS	0	-0.001	0.005	27.931	0.480	0.480	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.946	-0.968	31.620	-8.367	-8.367	0.000	0.000	0.000	0.000
57	A	57	GLN	0	-0.036	-0.030	31.405	0.236	0.236	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.934	-0.962	35.259	-7.399	-7.399	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.050	-0.036	32.842	-0.125	-0.125	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.918	-0.959	37.037	-8.294	-8.294	0.000	0.000	0.000	0.000
61	A	61	GLY	0	-0.038	-0.008	39.701	0.156	0.156	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.887	0.934	39.376	7.636	7.636	0.000	0.000	0.000	0.000
63	A	63	ILE	0	0.002	0.014	37.628	-0.122	-0.122	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.847	-0.928	32.820	-9.699	-9.699	0.000	0.000	0.000	0.000
65	A	65	TRP	0	-0.024	-0.030	32.677	0.114	0.114	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.035	-0.001	28.315	-0.319	-0.319	0.000	0.000	0.000	0.000
67	A	67	PHE	0	0.012	-0.007	26.415	-0.024	-0.024	0.000	0.000	0.000	0.000
68	A	68	PHE	0	0.015	-0.003	19.515	-0.336	-0.336	0.000	0.000	0.000	0.000
69	A	69	PRO	0	-0.018	-0.004	19.878	0.188	0.188	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.705	-0.830	19.173	-15.446	-15.446	0.000	0.000	0.000	0.000
71	A	71	GLN	0	0.047	-0.025	13.767	0.815	0.815	0.000	0.000	0.000	0.000
72	A	72	CYS	-1	-0.791	-0.786	13.107	-20.494	-20.494	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.880	0.921	12.611	15.682	15.682	0.000	0.000	0.000	0.000
74	A	74	HIS	0	-0.012	-0.127	7.802	-3.050	-3.050	0.000	0.000	0.000	0.000
75	A	75	CYS	0	-0.018	-0.002	8.062	-1.823	-1.823	0.000	0.000	0.000	0.000
76	A	76	ILE	0	0.011	0.003	6.431	-1.657	-1.657	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.009	0.004	8.051	-1.375	-1.375	0.000	0.000	0.000	0.000
78	A	78	PRO	0	-0.013	-0.001	9.590	1.539	1.539	0.000	0.000	0.000	0.000
79	A	79	PRO	0	0.048	0.031	12.378	0.487	0.487	0.000	0.000	0.000	0.000
80	A	80	CYS	0	-0.009	0.009	15.295	0.260	0.260	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.818	0.878	12.354	19.532	19.532	0.000	0.000	0.000	0.000
82	A	82	ALA	0	-0.001	0.001	15.582	0.594	0.594	0.000	0.000	0.000	0.000
83	A	83	THR	0	-0.031	-0.017	17.158	0.866	0.866	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.038	0.009	18.579	0.552	0.552	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.794	-0.887	16.077	-17.232	-17.232	0.000	0.000	0.000	0.000
86	A	86	MET	0	-0.086	-0.031	19.642	0.437	0.437	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.854	-0.911	22.703	-10.685	-10.685	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.783	-0.882	21.706	-13.665	-13.665	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.935	-0.954	17.692	-16.038	-16.038	0.000	0.000	0.000	0.000
90	A	90	SER	0	-0.172	-0.117	16.837	-1.152	-1.152	0.000	0.000	0.000	0.000
91	A	91	ALA	0	0.035	0.024	18.614	-0.092	-0.092	0.000	0.000	0.000	0.000
92	A	92	ILE	0	-0.007	0.001	13.669	-0.183	-0.183	0.000	0.000	0.000	0.000
93	A	93	ILE	0	-0.007	0.001	10.968	-0.117	-0.117	0.000	0.000	0.000	0.000
94	A	94	HIS	0	0.001	-0.012	6.909	-0.282	-0.282	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.831	-0.884	6.145	-41.851	-41.851	0.000	0.000	0.000	0.000
101	A	101	VAL	0	0.028	0.031	7.065	1.218	1.218	0.000	0.000	0.000	0.000
102	A	102	LEU	0	0.027	-0.002	10.002	1.637	1.637	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.049	0.011	12.468	0.682	0.682	0.000	0.000	0.000	0.000
104	A	104	THR	0	-0.027	-0.020	16.107	0.213	0.213	0.000	0.000	0.000	0.000
105	A	105	PRO	0	0.014	-0.012	18.485	0.496	0.496	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.923	0.963	20.540	14.943	14.943	0.000	0.000	0.000	0.000
107	A	107	THR	0	0.033	0.016	19.714	0.491	0.491	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.855	0.918	22.446	10.626	10.626	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.944	-0.974	25.464	-10.914	-10.914	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.031	0.014	21.465	0.075	0.075	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.974	-0.992	26.148	-9.376	-9.376	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.833	-0.881	26.895	-10.580	-10.580	0.000	0.000	0.000	0.000
113	A	113	TYR	0	-0.003	-0.027	24.647	-0.552	-0.552	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.925	-0.964	24.718	-9.974	-9.974	0.000	0.000	0.000	0.000
115	A	115	SER	0	-0.026	-0.033	24.811	-0.167	-0.167	0.000	0.000	0.000	0.000
116	A	116	VAL	0	-0.030	-0.017	19.554	-0.493	-0.493	0.000	0.000	0.000	0.000
117	A	117	ILE	0	-0.063	-0.036	20.480	-0.653	-0.653	0.000	0.000	0.000	0.000
118	A	118	SER	0	-0.034	-0.034	21.846	-0.343	-0.343	0.000	0.000	0.000	0.000
119	A	119	ALA	0	0.008	0.021	19.924	-0.027	-0.027	0.000	0.000	0.000	0.000
120	A	120	CYS	0	-0.103	-0.031	16.672	-0.896	-0.896	0.000	0.000	0.000	0.000
121	A	121	PRO	0	0.030	0.004	17.294	0.460	0.460	0.000	0.000	0.000	0.000
122	A	122	TYR	0	-0.055	-0.076	15.467	-0.141	-0.141	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.820	-0.876	19.630	-11.840	-11.840	0.000	0.000	0.000	0.000
124	A	124	VAL	0	0.000	-0.007	16.819	0.061	0.061	0.000	0.000	0.000	0.000
125	A	125	PRO	0	-0.041	-0.021	17.909	0.098	0.098	0.000	0.000	0.000	0.000
126	A	126	ARG	1	0.752	0.843	20.192	12.767	12.767	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.900	0.958	23.320	9.782	9.782	0.000	0.000	0.000	0.000
128	A	128	VAL	0	-0.055	-0.006	25.830	0.215	0.215	0.000	0.000	0.000	0.000
129	A	129	ALA	0	-0.002	0.000	27.922	0.147	0.147	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.892	-0.967	31.646	-9.383	-9.383	0.000	0.000	0.000	0.000
131	A	131	SER	0	-0.074	-0.040	29.245	0.020	0.020	0.000	0.000	0.000	0.000
132	A	132	ASN	0	0.038	-0.003	27.037	0.131	0.131	0.000	0.000	0.000	0.000
133	A	133	GLN	0	-0.037	0.004	23.485	-0.523	-0.523	0.000	0.000	0.000	0.000
134	A	134	MET	0	-0.010	0.002	21.271	0.267	0.267	0.000	0.000	0.000	0.000
135	A	135	ALA	0	-0.041	-0.010	19.355	-0.532	-0.532	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.797	0.847	12.067	21.429	21.429	0.000	0.000	0.000	0.000
137	A	137	CYS	-1	-0.865	-0.805	13.569	-21.751	-21.751	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.726	-0.841	12.994	-20.549	-20.549	0.000	0.000	0.000	0.000
139	A	139	MET	0	0.008	-0.033	5.787	-3.039	-3.039	0.000	0.000	0.000	0.000
140	A	140	CYS	0	-0.062	-0.021	10.572	-0.098	-0.098	0.000	0.000	0.000	0.000
141	A	141	ILE	0	0.071	0.033	8.246	-0.827	-0.827	0.000	0.000	0.000	0.000
142	A	142	ASP	-1	-0.750	-0.846	10.620	-20.752	-20.752	0.000	0.000	0.000	0.000
143	A	143	ARG	1	0.802	0.903	13.088	18.281	18.281	0.000	0.000	0.000	0.000
144	A	144	ILE	0	-0.040	-0.011	6.438	-0.551	-0.551	0.000	0.000	0.000	0.000
145	A	145	THR	0	-0.044	-0.033	8.505	-2.294	-2.294	0.000	0.000	0.000	0.000
146	A	146	ASN	0	-0.092	-0.046	10.226	1.757	1.757	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.002	0.006	11.927	1.486	1.486	0.000	0.000	0.000	0.000
148	A	148	LEU	0	-0.058	-0.018	12.908	1.216	1.216	0.000	0.000	0.000	0.000
149	A	149	ARG	1	1.002	1.001	12.045	17.078	17.078	0.000	0.000	0.000	0.000
150	A	150	PRO	0	0.080	0.047	10.721	1.942	1.942	0.000	0.000	0.000	0.000
151	A	151	ALA	0	0.008	0.003	13.438	0.941	0.941	0.000	0.000	0.000	0.000
152	A	152	CYS	0	-0.012	-0.005	15.617	0.368	0.368	0.000	0.000	0.000	0.000
153	A	153	VAL	0	0.023	0.003	13.094	0.683	0.683	0.000	0.000	0.000	0.000
154	A	154	THR	0	-0.120	-0.069	16.365	0.410	0.410	0.000	0.000	0.000	0.000
155	A	155	SER	0	-0.031	-0.029	18.352	0.870	0.870	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.049	0.021	19.864	0.768	0.768	0.000	0.000	0.000	0.000
157	A	157	PRO	0	0.017	0.009	21.640	-0.242	-0.242	0.000	0.000	0.000	0.000
158	A	158	THR	0	-0.011	-0.029	23.879	0.095	0.095	0.000	0.000	0.000	0.000
159	A	159	GLY	0	0.043	0.029	20.122	0.124	0.124	0.000	0.000	0.000	0.000
160	A	160	ALA	0	-0.009	0.004	20.224	-0.263	-0.263	0.000	0.000	0.000	0.000
161	A	161	MET	0	0.027	0.031	15.315	-0.267	-0.267	0.000	0.000	0.000	0.000
162	A	162	ASN	0	-0.062	-0.035	14.677	0.473	0.473	0.000	0.000	0.000	0.000
163	A	163	PHE	0	0.037	-0.021	7.117	-0.656	-0.656	0.000	0.000	0.000	0.000
164	A	164	GLY	0	0.035	0.020	8.358	2.727	2.727	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.941	-0.967	8.094	-28.861	-28.861	0.000	0.000	0.000	0.000
169	A	169	MET	0	-0.063	-0.018	9.266	3.970	3.970	0.000	0.000	0.000	0.000
170	A	170	GLU	-1	-0.802	-0.908	7.819	-28.084	-28.084	0.000	0.000	0.000	0.000
171	A	171	ALA	0	-0.017	0.001	11.341	2.334	2.334	0.000	0.000	0.000	0.000
172	A	172	MET	0	-0.033	-0.015	13.651	1.730	1.730	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.011	0.004	14.267	1.497	1.497	0.000	0.000	0.000	0.000
174	A	174	SER	0	-0.003	-0.016	15.051	1.514	1.514	0.000	0.000	0.000	0.000
175	A	175	ALA	0	-0.042	-0.017	17.477	1.074	1.074	0.000	0.000	0.000	0.000
176	A	176	ARG	1	0.804	0.877	19.057	13.982	13.982	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.002	0.002	19.901	0.782	0.782	0.000	0.000	0.000	0.000
178	A	178	ALA	0	-0.032	-0.028	21.587	0.742	0.742	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.914	-0.941	23.467	-12.159	-12.159	0.000	0.000	0.000	0.000
180	A	180	ILE	0	-0.008	-0.005	24.264	0.585	0.585	0.000	0.000	0.000	0.000
181	A	181	LYS	1	0.781	0.879	24.499	11.908	11.908	0.000	0.000	0.000	0.000
182	A	182	ALA	0	-0.027	-0.008	27.254	0.287	0.287	0.000	0.000	0.000	0.000
183	A	183	ALA	0	-0.027	-0.010	30.584	0.312	0.312	0.000	0.000	0.000	0.000
184	A	184	TYR	0	-0.008	0.000	28.313	0.194	0.194	0.000	0.000	0.000	0.000
185	A	185	SER	0	0.053	0.015	28.523	-0.341	-0.341	0.000	0.000	0.000	0.000
186	A	186	ASP	-1	-0.898	-0.929	28.871	-9.940	-9.940	0.000	0.000	0.000	0.000
187	A	187	ALA	0	-0.031	-0.003	24.741	-0.227	-0.227	0.000	0.000	0.000	0.000
188	A	188	LYS	1	0.907	0.951	21.522	13.247	13.247	0.000	0.000	0.000	0.000
189	A	189	LEU	0	0.042	0.023	15.384	-0.021	-0.021	0.000	0.000	0.000	0.000
190	A	190	CYS	0	-0.085	-0.051	17.463	0.910	0.910	0.000	0.000	0.000	0.000
191	A	191	ASP	-1	-0.732	-0.854	15.717	-16.241	-16.241	0.000	0.000	0.000	0.000
192	A	192	PRO	0	-0.026	-0.020	13.217	-0.908	-0.908	0.000	0.000	0.000	0.000
193	A	193	ASP	-1	-0.891	-0.935	11.489	-20.011	-20.011	0.000	0.000	0.000	0.000
194	A	194	ASP	-1	-0.912	-0.943	11.177	-19.292	-19.292	0.000	0.000	0.000	0.000
195	A	195	VAL	0	-0.077	-0.042	10.371	-1.076	-1.076	0.000	0.000	0.000	0.000
197	A	197	VAL	0	-0.074	-0.031	8.044	-1.117	-1.117	0.000	0.000	0.000	0.000
198	A	198	ILE	0	0.045	0.031	9.911	1.852	1.852	0.000	0.000	0.000	0.000
199	A	199	PHE	0	0.011	-0.005	13.471	0.360	0.360	0.000	0.000	0.000	0.000
200	A	200	LEU	0	-0.002	0.010	17.166	0.109	0.109	0.000	0.000	0.000	0.000
201	A	201	THR	0	-0.008	0.009	19.885	0.148	0.148	0.000	0.000	0.000	0.000
202	A	202	ALA	0	0.025	0.006	23.454	-0.040	-0.040	0.000	0.000	0.000	0.000
203	A	203	HIS	1	0.919	0.961	26.607	10.611	10.611	0.000	0.000	0.000	0.000
204	A	204	ASN	0	0.110	0.052	26.381	-0.778	-0.778	0.000	0.000	0.000	0.000
205	A	205	PRO	0	0.049	0.018	22.817	0.200	0.200	0.000	0.000	0.000	0.000
206	A	206	LYS	1	0.929	0.977	24.862	11.607	11.607	0.000	0.000	0.000	0.000
207	A	207	LEU	0	-0.036	0.000	27.353	0.270	0.270	0.000	0.000	0.000	0.000
208	A	208	TYR	0	-0.006	-0.003	24.798	0.211	0.211	0.000	0.000	0.000	0.000
209	A	209	HIS	0	0.047	0.005	22.241	0.331	0.331	0.000	0.000	0.000	0.000
210	A	210	GLU	-1	-0.903	-0.935	25.317	-10.604	-10.604	0.000	0.000	0.000	0.000
211	A	211	TYR	0	0.017	0.014	22.182	-0.057	-0.057	0.000	0.000	0.000	0.000
212	A	212	ALA	0	-0.042	-0.030	20.976	-0.746	-0.746	0.000	0.000	0.000	0.000
213	A	213	VAL	0	-0.104	-0.055	19.454	-0.778	-0.778	0.000	0.000	0.000	0.000
214	A	214	ALA	-1	-0.890	-0.937	19.135	-11.963	-11.963	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1:SER)