FMO DATABASE

FMODB ID: 2G9ZR

Calculation Name: 1E3D-A-Xray549

Preferred Name:

Target Type:

Ligand Name: bis-(mu-2-oxo),[(mu-3--sulfido)-bis(mu-2--sulfido)-tris(cys-s)-tri-iron] (aqua)(glu-o)iron(ii) | iron/sulfur cluster | (mu-sulphido)-bis(mu-cys,s)-[tricarbonyliron-di-(cys,s)nickel(ii)](fe-ni) | fe3-s4 cluster | magnesium ion | hydrosulfuric acid

Ligand 3-letter code: FSX | SF4 | FNE | F3S | MG | H2S

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1E3D

Chain ID: A

ChEMBL ID:

UniProt ID: Q9L869

Base Structure: X-ray

Registration Date: 2025-10-11

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	262
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3236026.47797
FMO2-HF: Nuclear repulsion	3133222.851894
FMO2-HF: Total energy	-102803.626076
FMO2-MP2: Total energy	-103091.49356

3D Structure Molmil

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:5:SER)

Summations of interaction energy for fragment #1(A:5: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.
-286.535	-281.319	5.529	-5.961	-4.784	-0.074

Interaction energy analysis for fragmet #1(A:5:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.787 / q_NPA : 0.888

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	7	PRO	0	-0.011	0.002	2.804	-18.646	-15.984	0.208	-1.445	-1.425	-0.011
4	A	8	SER	0	-0.004	-0.021	5.175	6.565	6.649	-0.001	-0.005	-0.078	0.000
64	A	68	ASP	-1	-0.876	-0.942	1.975	-109.040	-106.570	5.322	-4.511	-3.281	-0.063
5	A	9	VAL	0	-0.033	-0.023	6.948	2.903	2.903	0.000	0.000	0.000	0.000
6	A	10	VAL	0	0.015	0.012	10.645	0.319	0.319	0.000	0.000	0.000	0.000
7	A	11	TYR	0	-0.040	-0.058	13.629	0.452	0.452	0.000	0.000	0.000	0.000
8	A	12	LEU	0	0.012	-0.008	16.887	0.440	0.440	0.000	0.000	0.000	0.000
9	A	13	HIS	1	0.805	0.900	20.026	13.872	13.872	0.000	0.000	0.000	0.000
10	A	14	ALA	0	0.014	-0.001	23.643	0.013	0.013	0.000	0.000	0.000	0.000
11	A	15	ALA	0	-0.017	-0.007	26.697	0.191	0.191	0.000	0.000	0.000	0.000
12	A	16	GLU	-1	-0.781	-0.874	26.032	-12.016	-12.016	0.000	0.000	0.000	0.000
13	A	17	CYS	0	-0.019	-0.007	29.559	0.146	0.146	0.000	0.000	0.000	0.000
14	A	18	THR	0	-0.024	-0.015	24.998	0.073	0.073	0.000	0.000	0.000	0.000
15	A	19	GLY	0	0.054	0.021	26.375	-0.274	-0.274	0.000	0.000	0.000	0.000
16	A	20	CYS	0	-0.052	-0.032	24.391	0.117	0.117	0.000	0.000	0.000	0.000
17	A	21	SER	0	0.004	-0.005	22.073	-0.709	-0.709	0.000	0.000	0.000	0.000
18	A	22	GLU	-1	-0.845	-0.902	22.939	-12.112	-12.112	0.000	0.000	0.000	0.000
19	A	23	ALA	0	-0.012	-0.011	25.413	-0.047	-0.047	0.000	0.000	0.000	0.000
20	A	24	LEU	0	-0.013	-0.004	17.444	-0.126	-0.126	0.000	0.000	0.000	0.000
21	A	25	LEU	0	-0.004	-0.011	20.781	-0.451	-0.451	0.000	0.000	0.000	0.000
22	A	26	ARG	1	0.737	0.861	22.609	11.994	11.994	0.000	0.000	0.000	0.000
23	A	27	THR	0	-0.045	-0.032	18.926	0.435	0.435	0.000	0.000	0.000	0.000
24	A	28	TYR	0	0.048	0.007	22.222	-0.132	-0.132	0.000	0.000	0.000	0.000
25	A	29	GLN	0	-0.059	0.007	21.189	-0.242	-0.242	0.000	0.000	0.000	0.000
26	A	30	PRO	0	-0.015	-0.006	15.577	-0.269	-0.269	0.000	0.000	0.000	0.000
27	A	31	PHE	0	0.076	0.025	18.859	0.238	0.238	0.000	0.000	0.000	0.000
28	A	32	ILE	0	0.037	0.007	16.576	-1.052	-1.052	0.000	0.000	0.000	0.000
29	A	33	ASP	-1	-0.844	-0.910	15.762	-17.925	-17.925	0.000	0.000	0.000	0.000
30	A	34	THR	0	0.010	-0.008	14.000	-1.252	-1.252	0.000	0.000	0.000	0.000
31	A	35	LEU	0	-0.040	-0.021	12.647	-1.907	-1.907	0.000	0.000	0.000	0.000
32	A	36	ILE	0	-0.018	-0.025	11.367	-2.439	-2.439	0.000	0.000	0.000	0.000
33	A	37	LEU	0	-0.049	-0.003	10.211	-1.995	-1.995	0.000	0.000	0.000	0.000
34	A	38	ASP	-1	-0.916	-0.968	8.572	-27.176	-27.176	0.000	0.000	0.000	0.000
35	A	39	THR	0	-0.106	-0.051	7.975	-2.412	-2.412	0.000	0.000	0.000	0.000
36	A	40	ILE	0	-0.006	-0.012	7.763	-2.558	-2.558	0.000	0.000	0.000	0.000
37	A	41	SER	0	-0.046	-0.047	5.442	-0.649	-0.649	0.000	0.000	0.000	0.000
38	A	42	LEU	0	-0.029	-0.001	7.539	0.500	0.500	0.000	0.000	0.000	0.000
39	A	43	ASP	-1	-0.796	-0.848	7.642	-37.260	-37.260	0.000	0.000	0.000	0.000
40	A	44	TYR	0	-0.077	-0.071	10.853	1.273	1.273	0.000	0.000	0.000	0.000
41	A	45	HIS	0	0.075	0.017	14.511	0.001	0.001	0.000	0.000	0.000	0.000
42	A	46	GLU	-1	-0.801	-0.883	17.429	-13.993	-13.993	0.000	0.000	0.000	0.000
43	A	47	THR	0	-0.040	-0.011	20.887	0.430	0.430	0.000	0.000	0.000	0.000
44	A	48	ILE	0	-0.029	-0.022	16.890	0.435	0.435	0.000	0.000	0.000	0.000
45	A	49	MET	0	-0.062	0.010	16.683	-0.496	-0.496	0.000	0.000	0.000	0.000
46	A	50	ALA	0	0.005	-0.004	18.025	0.736	0.736	0.000	0.000	0.000	0.000
47	A	51	ALA	0	-0.033	0.002	18.200	0.624	0.624	0.000	0.000	0.000	0.000
48	A	52	ALA	0	0.053	0.009	19.976	0.051	0.051	0.000	0.000	0.000	0.000
49	A	53	GLY	0	0.001	-0.004	23.032	0.050	0.050	0.000	0.000	0.000	0.000
50	A	54	GLU	-1	-0.878	-0.945	22.844	-12.305	-12.305	0.000	0.000	0.000	0.000
51	A	55	ALA	0	0.036	0.023	20.110	-0.610	-0.610	0.000	0.000	0.000	0.000
52	A	56	ALA	0	-0.039	-0.020	18.451	-1.072	-1.072	0.000	0.000	0.000	0.000
53	A	57	GLU	-1	-0.864	-0.932	18.113	-14.386	-14.386	0.000	0.000	0.000	0.000
54	A	58	GLU	-1	-0.940	-0.981	17.866	-16.103	-16.103	0.000	0.000	0.000	0.000
55	A	59	ALA	0	-0.020	-0.007	14.315	-1.251	-1.251	0.000	0.000	0.000	0.000
56	A	60	LEU	0	-0.002	0.004	13.485	-1.830	-1.830	0.000	0.000	0.000	0.000
57	A	61	GLN	0	0.011	-0.006	14.480	-1.738	-1.738	0.000	0.000	0.000	0.000
58	A	62	ALA	0	-0.034	-0.010	11.913	-0.667	-0.667	0.000	0.000	0.000	0.000
59	A	63	ALA	0	0.003	0.004	9.697	-2.513	-2.513	0.000	0.000	0.000	0.000
60	A	64	VAL	0	-0.025	-0.020	10.602	-1.414	-1.414	0.000	0.000	0.000	0.000
61	A	65	ASN	0	-0.081	-0.042	13.327	1.157	1.157	0.000	0.000	0.000	0.000
62	A	66	GLY	0	0.064	0.049	9.003	0.111	0.111	0.000	0.000	0.000	0.000
63	A	67	PRO	0	-0.049	-0.033	5.829	0.197	0.197	0.000	0.000	0.000	0.000
65	A	69	GLY	0	-0.011	0.010	5.622	3.244	3.244	0.000	0.000	0.000	0.000
66	A	70	PHE	0	-0.008	-0.006	7.299	-4.479	-4.479	0.000	0.000	0.000	0.000
67	A	71	ILE	0	-0.020	-0.009	9.729	2.223	2.223	0.000	0.000	0.000	0.000
68	A	72	CYS	0	-0.032	-0.003	12.209	-0.145	-0.145	0.000	0.000	0.000	0.000
69	A	73	LEU	0	-0.016	0.000	15.011	0.698	0.698	0.000	0.000	0.000	0.000
70	A	74	VAL	0	0.042	0.010	17.625	0.019	0.019	0.000	0.000	0.000	0.000
71	A	75	GLU	-1	-0.695	-0.812	21.023	-12.445	-12.445	0.000	0.000	0.000	0.000
72	A	76	GLY	0	0.016	-0.004	23.911	0.097	0.097	0.000	0.000	0.000	0.000
73	A	77	ALA	0	-0.029	0.002	26.997	-0.263	-0.263	0.000	0.000	0.000	0.000
74	A	78	ILE	0	0.033	-0.002	25.979	-0.080	-0.080	0.000	0.000	0.000	0.000
75	A	79	PRO	0	-0.008	0.005	29.951	0.312	0.312	0.000	0.000	0.000	0.000
76	A	80	THR	0	0.017	-0.019	32.592	0.026	0.026	0.000	0.000	0.000	0.000
77	A	81	GLY	0	-0.022	-0.005	34.780	0.191	0.191	0.000	0.000	0.000	0.000
78	A	82	MET	0	-0.043	-0.035	37.468	-0.020	-0.020	0.000	0.000	0.000	0.000
79	A	83	ASP	-1	-0.825	-0.908	37.408	-8.212	-8.212	0.000	0.000	0.000	0.000
80	A	84	ASN	0	0.017	-0.005	32.454	-0.294	-0.294	0.000	0.000	0.000	0.000
81	A	85	LYS	1	0.816	0.908	33.566	8.079	8.079	0.000	0.000	0.000	0.000
82	A	86	TYR	0	-0.032	-0.011	35.752	0.103	0.103	0.000	0.000	0.000	0.000
83	A	87	GLY	0	0.037	0.009	31.391	-0.036	-0.036	0.000	0.000	0.000	0.000
84	A	88	TYR	0	-0.057	-0.018	29.999	0.029	0.029	0.000	0.000	0.000	0.000
85	A	89	ILE	0	0.017	0.008	24.164	0.054	0.054	0.000	0.000	0.000	0.000
86	A	90	ALA	0	0.011	0.002	25.077	-0.050	-0.050	0.000	0.000	0.000	0.000
87	A	91	GLY	0	0.000	0.015	27.141	0.112	0.112	0.000	0.000	0.000	0.000
88	A	92	HIS	0	-0.031	-0.011	25.182	0.648	0.648	0.000	0.000	0.000	0.000
89	A	93	THR	0	0.003	-0.014	28.588	-0.090	-0.090	0.000	0.000	0.000	0.000
90	A	94	MET	0	0.000	0.008	26.740	-0.274	-0.274	0.000	0.000	0.000	0.000
91	A	95	TYR	0	0.034	0.021	26.407	-0.454	-0.454	0.000	0.000	0.000	0.000
92	A	96	ASP	-1	-0.843	-0.922	27.067	-11.047	-11.047	0.000	0.000	0.000	0.000
93	A	97	ILE	0	-0.003	0.006	21.954	-0.477	-0.477	0.000	0.000	0.000	0.000
94	A	98	CYS	0	-0.004	-0.002	22.155	-0.856	-0.856	0.000	0.000	0.000	0.000
95	A	99	LYS	1	0.923	0.967	22.498	10.749	10.749	0.000	0.000	0.000	0.000
96	A	100	ASN	0	-0.085	-0.038	20.786	-0.799	-0.799	0.000	0.000	0.000	0.000
97	A	101	ILE	0	0.036	0.013	16.828	-0.619	-0.619	0.000	0.000	0.000	0.000
98	A	102	LEU	0	0.024	-0.002	17.798	-0.961	-0.961	0.000	0.000	0.000	0.000
99	A	103	PRO	0	-0.019	-0.017	18.681	-0.555	-0.555	0.000	0.000	0.000	0.000
100	A	104	LYS	1	0.842	0.938	15.417	17.304	17.304	0.000	0.000	0.000	0.000
101	A	105	ALA	0	-0.022	0.014	13.715	-1.549	-1.549	0.000	0.000	0.000	0.000
102	A	106	LYS	1	0.827	0.904	7.274	37.670	37.670	0.000	0.000	0.000	0.000
103	A	107	ALA	0	-0.007	-0.008	13.387	0.789	0.789	0.000	0.000	0.000	0.000
104	A	108	VAL	0	0.029	0.020	15.345	-0.794	-0.794	0.000	0.000	0.000	0.000
105	A	109	VAL	0	-0.028	-0.014	17.136	0.581	0.581	0.000	0.000	0.000	0.000
106	A	110	SER	0	0.023	0.013	19.745	-0.312	-0.312	0.000	0.000	0.000	0.000
107	A	111	ILE	0	-0.020	-0.010	19.920	0.184	0.184	0.000	0.000	0.000	0.000
108	A	112	GLY	0	0.103	0.026	23.709	0.184	0.184	0.000	0.000	0.000	0.000
109	A	113	THR	0	-0.022	-0.034	27.331	-0.223	-0.223	0.000	0.000	0.000	0.000
110	A	114	CYS	-1	-0.846	-0.847	29.366	-10.065	-10.065	0.000	0.000	0.000	0.000
111	A	115	ALA	0	0.010	0.031	25.110	0.104	0.104	0.000	0.000	0.000	0.000
112	A	116	CYS	0	-0.121	-0.042	27.191	-0.162	-0.162	0.000	0.000	0.000	0.000
113	A	117	TYR	0	-0.056	-0.064	28.463	0.090	0.090	0.000	0.000	0.000	0.000
114	A	118	GLY	0	0.046	0.032	31.293	0.338	0.338	0.000	0.000	0.000	0.000
115	A	119	GLY	0	0.003	-0.018	32.972	0.006	0.006	0.000	0.000	0.000	0.000
116	A	120	ILE	0	-0.009	-0.015	33.783	0.264	0.264	0.000	0.000	0.000	0.000
117	A	121	GLN	0	-0.051	-0.077	32.288	0.312	0.312	0.000	0.000	0.000	0.000
118	A	122	ALA	0	-0.043	-0.019	35.408	0.135	0.135	0.000	0.000	0.000	0.000
119	A	123	ALA	0	0.039	0.038	37.319	0.170	0.170	0.000	0.000	0.000	0.000
120	A	124	LYS	1	0.871	0.948	40.327	7.228	7.228	0.000	0.000	0.000	0.000
121	A	125	PRO	0	-0.068	-0.046	43.799	0.043	0.043	0.000	0.000	0.000	0.000
122	A	126	ASN	0	0.008	0.013	37.419	-0.051	-0.051	0.000	0.000	0.000	0.000
123	A	127	PRO	0	0.002	-0.008	40.498	-0.014	-0.014	0.000	0.000	0.000	0.000
124	A	128	THR	0	-0.001	-0.007	36.398	-0.058	-0.058	0.000	0.000	0.000	0.000
125	A	129	ALA	0	0.010	0.009	36.811	-0.192	-0.192	0.000	0.000	0.000	0.000
126	A	130	ALA	0	-0.013	0.012	33.886	-0.263	-0.263	0.000	0.000	0.000	0.000
127	A	131	LYS	1	0.862	0.925	31.995	9.394	9.394	0.000	0.000	0.000	0.000
128	A	132	GLY	0	0.055	0.038	29.652	-0.276	-0.276	0.000	0.000	0.000	0.000
129	A	133	ILE	0	0.009	-0.009	23.304	0.153	0.153	0.000	0.000	0.000	0.000
130	A	134	ASN	0	-0.032	-0.044	25.445	-0.135	-0.135	0.000	0.000	0.000	0.000
131	A	135	ASP	-1	-0.892	-0.920	27.851	-9.224	-9.224	0.000	0.000	0.000	0.000
132	A	136	CYS	0	-0.060	-0.039	28.601	0.188	0.188	0.000	0.000	0.000	0.000
133	A	137	TYR	0	0.029	0.011	25.601	-0.054	-0.054	0.000	0.000	0.000	0.000
134	A	138	ALA	0	0.018	0.013	26.977	-0.331	-0.331	0.000	0.000	0.000	0.000
135	A	139	ASP	-1	-0.904	-0.956	29.071	-10.737	-10.737	0.000	0.000	0.000	0.000
136	A	140	LEU	0	-0.067	-0.027	25.077	-0.063	-0.063	0.000	0.000	0.000	0.000
137	A	141	GLY	0	-0.007	0.004	24.774	-0.510	-0.510	0.000	0.000	0.000	0.000
138	A	142	VAL	0	-0.021	-0.009	21.723	-0.503	-0.503	0.000	0.000	0.000	0.000
139	A	143	LYS	1	0.850	0.919	22.751	12.327	12.327	0.000	0.000	0.000	0.000
140	A	144	ALA	0	0.020	0.023	21.251	-0.617	-0.617	0.000	0.000	0.000	0.000
141	A	145	ILE	0	-0.014	-0.001	19.165	0.673	0.673	0.000	0.000	0.000	0.000
142	A	146	ASN	0	0.001	-0.013	22.653	-0.549	-0.549	0.000	0.000	0.000	0.000
143	A	147	VAL	0	-0.007	-0.019	22.198	0.168	0.168	0.000	0.000	0.000	0.000
144	A	148	PRO	0	0.026	0.017	25.340	-0.105	-0.105	0.000	0.000	0.000	0.000
145	A	149	GLY	0	0.026	-0.014	28.774	-0.074	-0.074	0.000	0.000	0.000	0.000
146	A	150	CYS	0	-0.059	-0.013	30.122	-0.228	-0.228	0.000	0.000	0.000	0.000
147	A	151	PRO	0	0.029	0.021	27.795	0.308	0.308	0.000	0.000	0.000	0.000
148	A	152	PRO	0	0.013	-0.004	25.609	0.266	0.266	0.000	0.000	0.000	0.000
149	A	153	ASN	0	0.013	0.007	27.158	-0.498	-0.498	0.000	0.000	0.000	0.000
150	A	154	PRO	0	0.036	0.017	23.230	-0.376	-0.376	0.000	0.000	0.000	0.000
151	A	155	LEU	0	-0.008	0.003	22.214	-0.815	-0.815	0.000	0.000	0.000	0.000
152	A	156	ASN	0	0.004	0.016	22.959	-0.544	-0.544	0.000	0.000	0.000	0.000
153	A	157	MET	0	-0.015	0.016	20.579	-0.429	-0.429	0.000	0.000	0.000	0.000
154	A	158	VAL	0	0.034	0.012	16.978	-0.929	-0.929	0.000	0.000	0.000	0.000
155	A	159	GLY	0	0.026	0.018	17.864	-0.956	-0.956	0.000	0.000	0.000	0.000
156	A	160	THR	0	-0.023	-0.032	19.056	-0.200	-0.200	0.000	0.000	0.000	0.000
157	A	161	LEU	0	0.008	0.010	12.471	-0.512	-0.512	0.000	0.000	0.000	0.000
158	A	162	VAL	0	0.012	-0.010	14.473	-1.391	-1.391	0.000	0.000	0.000	0.000
159	A	163	ALA	0	-0.034	-0.009	15.549	-0.350	-0.350	0.000	0.000	0.000	0.000
160	A	164	PHE	0	0.011	-0.004	11.695	-0.259	-0.259	0.000	0.000	0.000	0.000
161	A	165	LEU	0	-0.006	-0.008	9.177	-0.937	-0.937	0.000	0.000	0.000	0.000
162	A	166	LYS	1	0.894	0.962	11.484	16.770	16.770	0.000	0.000	0.000	0.000
163	A	167	GLY	0	-0.010	0.008	14.164	0.683	0.683	0.000	0.000	0.000	0.000
164	A	168	GLN	0	-0.044	-0.017	15.600	0.857	0.857	0.000	0.000	0.000	0.000
165	A	169	LYS	1	0.919	0.951	18.837	12.805	12.805	0.000	0.000	0.000	0.000
166	A	170	ILE	0	0.029	0.013	18.450	0.486	0.486	0.000	0.000	0.000	0.000
167	A	171	GLU	-1	-1.000	-0.996	22.585	-10.611	-10.611	0.000	0.000	0.000	0.000
168	A	172	LEU	0	-0.042	-0.018	23.665	-0.223	-0.223	0.000	0.000	0.000	0.000
169	A	173	ASP	-1	-0.723	-0.850	27.577	-9.934	-9.934	0.000	0.000	0.000	0.000
170	A	174	GLU	-1	-0.937	-0.971	30.657	-8.929	-8.929	0.000	0.000	0.000	0.000
171	A	175	VAL	0	-0.017	0.007	32.047	0.075	0.075	0.000	0.000	0.000	0.000
172	A	176	GLY	0	0.023	0.018	27.971	-0.243	-0.243	0.000	0.000	0.000	0.000
173	A	177	ARG	1	0.810	0.875	26.373	9.113	9.113	0.000	0.000	0.000	0.000
174	A	178	PRO	0	-0.006	-0.004	23.533	0.257	0.257	0.000	0.000	0.000	0.000
175	A	179	VAL	0	0.065	0.034	26.110	0.190	0.190	0.000	0.000	0.000	0.000
176	A	180	MET	0	-0.068	-0.029	22.739	0.104	0.104	0.000	0.000	0.000	0.000
177	A	181	PHE	0	-0.088	-0.047	22.502	0.065	0.065	0.000	0.000	0.000	0.000
178	A	182	PHE	0	0.012	-0.019	26.182	0.185	0.185	0.000	0.000	0.000	0.000
179	A	183	GLY	0	0.017	0.019	30.879	0.281	0.281	0.000	0.000	0.000	0.000
180	A	184	GLN	0	-0.044	-0.026	32.794	0.031	0.031	0.000	0.000	0.000	0.000
181	A	185	SER	0	0.043	0.019	35.637	-0.144	-0.144	0.000	0.000	0.000	0.000
182	A	186	VAL	0	-0.020	-0.026	36.447	-0.036	-0.036	0.000	0.000	0.000	0.000
183	A	187	HIS	0	-0.014	-0.004	38.645	-0.023	-0.023	0.000	0.000	0.000	0.000
184	A	188	ASP	-1	-0.802	-0.890	39.948	-7.615	-7.615	0.000	0.000	0.000	0.000
185	A	189	LEU	0	-0.087	-0.039	35.171	-0.020	-0.020	0.000	0.000	0.000	0.000
186	A	190	CYS	0	-0.052	0.015	39.618	0.001	0.001	0.000	0.000	0.000	0.000
187	A	191	GLU	-1	-0.801	-0.897	41.847	-7.612	-7.612	0.000	0.000	0.000	0.000
188	A	192	ARG	1	0.825	0.892	44.211	7.105	7.105	0.000	0.000	0.000	0.000
189	A	193	ARG	1	0.834	0.929	43.734	7.395	7.395	0.000	0.000	0.000	0.000
190	A	194	LYS	1	0.949	0.970	47.043	6.721	6.721	0.000	0.000	0.000	0.000
191	A	195	HIS	0	-0.076	-0.053	49.817	0.024	0.024	0.000	0.000	0.000	0.000
192	A	196	PHE	0	0.017	0.003	49.175	0.095	0.095	0.000	0.000	0.000	0.000
193	A	197	ASP	-1	-0.887	-0.953	49.301	-6.527	-6.527	0.000	0.000	0.000	0.000
194	A	198	ALA	0	-0.062	-0.021	52.337	0.119	0.119	0.000	0.000	0.000	0.000
195	A	199	GLY	0	-0.016	-0.001	54.630	0.135	0.135	0.000	0.000	0.000	0.000
196	A	200	GLU	-1	-0.904	-0.932	54.506	-5.802	-5.802	0.000	0.000	0.000	0.000
197	A	201	PHE	0	0.060	0.016	51.480	-0.180	-0.180	0.000	0.000	0.000	0.000
198	A	202	ALA	0	-0.016	-0.021	52.332	0.115	0.115	0.000	0.000	0.000	0.000
199	A	203	PRO	0	0.033	0.026	54.027	-0.067	-0.067	0.000	0.000	0.000	0.000
200	A	204	SER	0	-0.002	-0.016	54.894	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	205	PHE	0	0.052	0.035	48.327	0.006	0.006	0.000	0.000	0.000	0.000
202	A	206	ASN	0	-0.082	-0.036	53.094	-0.053	-0.053	0.000	0.000	0.000	0.000
203	A	207	SER	0	0.018	0.004	55.437	0.110	0.110	0.000	0.000	0.000	0.000
204	A	208	GLU	-1	-0.921	-0.976	56.432	-5.358	-5.358	0.000	0.000	0.000	0.000
205	A	209	GLU	-1	-0.879	-0.940	55.761	-5.626	-5.626	0.000	0.000	0.000	0.000
206	A	210	ALA	0	0.020	0.011	51.906	-0.118	-0.118	0.000	0.000	0.000	0.000
207	A	211	ARG	1	0.897	0.953	51.560	5.671	5.671	0.000	0.000	0.000	0.000
208	A	212	LYS	1	0.864	0.939	53.108	5.531	5.531	0.000	0.000	0.000	0.000
209	A	213	GLY	0	-0.008	0.006	49.905	-0.039	-0.039	0.000	0.000	0.000	0.000
210	A	214	TRP	0	-0.034	-0.018	49.822	-0.060	-0.060	0.000	0.000	0.000	0.000
211	A	215	CYS	0	-0.022	0.012	48.150	-0.150	-0.150	0.000	0.000	0.000	0.000
212	A	216	LEU	0	0.006	-0.005	45.684	0.130	0.130	0.000	0.000	0.000	0.000
213	A	217	TYR	0	0.043	0.020	47.805	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	218	ASP	-1	-0.862	-0.921	49.760	-5.978	-5.978	0.000	0.000	0.000	0.000
215	A	219	VAL	0	-0.094	-0.040	49.428	0.042	0.042	0.000	0.000	0.000	0.000
216	A	220	GLY	0	0.053	0.014	48.552	-0.098	-0.098	0.000	0.000	0.000	0.000
217	A	221	CYS	-1	-0.865	-0.861	44.206	-7.600	-7.600	0.000	0.000	0.000	0.000
218	A	222	LYS	1	0.910	0.970	42.170	7.130	7.130	0.000	0.000	0.000	0.000
219	A	223	GLY	0	0.000	-0.019	41.169	-0.184	-0.184	0.000	0.000	0.000	0.000
220	A	224	PRO	0	-0.043	-0.051	41.224	-0.176	-0.176	0.000	0.000	0.000	0.000
221	A	225	GLU	-1	-0.901	-0.944	41.824	-7.322	-7.322	0.000	0.000	0.000	0.000
222	A	226	THR	0	-0.057	-0.026	36.442	-0.210	-0.210	0.000	0.000	0.000	0.000
223	A	227	TYR	0	-0.028	-0.003	34.404	0.019	0.019	0.000	0.000	0.000	0.000
224	A	228	ASN	0	-0.005	-0.027	31.350	-0.523	-0.523	0.000	0.000	0.000	0.000
225	A	229	ASN	0	0.002	-0.001	28.262	0.383	0.383	0.000	0.000	0.000	0.000
226	A	230	CYS	0	-0.008	-0.004	32.688	-0.019	-0.019	0.000	0.000	0.000	0.000
227	A	231	PRO	0	0.032	0.024	34.284	-0.088	-0.088	0.000	0.000	0.000	0.000
228	A	232	LYS	1	0.903	0.968	31.339	10.102	10.102	0.000	0.000	0.000	0.000
229	A	233	VAL	0	-0.050	-0.032	29.240	-0.080	-0.080	0.000	0.000	0.000	0.000
230	A	234	LEU	0	-0.033	0.017	31.398	-0.110	-0.110	0.000	0.000	0.000	0.000
231	A	235	PHE	0	0.019	-0.011	30.109	-0.449	-0.449	0.000	0.000	0.000	0.000
232	A	236	ASN	0	-0.029	-0.041	30.028	0.416	0.416	0.000	0.000	0.000	0.000
233	A	237	GLU	-1	-0.906	-0.945	29.086	-10.804	-10.804	0.000	0.000	0.000	0.000
234	A	238	THR	0	-0.026	-0.006	32.052	0.297	0.297	0.000	0.000	0.000	0.000
235	A	239	ASN	0	-0.001	-0.004	35.334	0.360	0.360	0.000	0.000	0.000	0.000
236	A	240	TRP	0	0.035	-0.012	35.608	-0.427	-0.427	0.000	0.000	0.000	0.000
237	A	241	PRO	0	0.028	0.007	36.835	0.203	0.203	0.000	0.000	0.000	0.000
238	A	242	VAL	0	0.080	0.056	40.012	0.185	0.185	0.000	0.000	0.000	0.000
239	A	243	ALA	0	-0.011	0.011	40.682	0.230	0.230	0.000	0.000	0.000	0.000
240	A	244	ALA	0	-0.072	-0.043	41.109	0.178	0.178	0.000	0.000	0.000	0.000
241	A	245	GLY	0	-0.017	-0.001	43.096	0.124	0.124	0.000	0.000	0.000	0.000
242	A	246	HIS	0	-0.025	-0.015	42.826	0.267	0.267	0.000	0.000	0.000	0.000
243	A	247	PRO	0	0.004	0.009	43.502	-0.138	-0.138	0.000	0.000	0.000	0.000
244	A	248	CYS	0	-0.059	-0.059	39.413	-0.251	-0.251	0.000	0.000	0.000	0.000
245	A	249	ILE	0	0.035	0.006	37.923	0.109	0.109	0.000	0.000	0.000	0.000
246	A	250	GLY	0	0.112	0.043	38.845	0.009	0.009	0.000	0.000	0.000	0.000
247	A	251	CYS	0	-0.068	-0.032	34.481	-0.272	-0.272	0.000	0.000	0.000	0.000
248	A	252	SER	0	-0.002	-0.007	32.030	-0.215	-0.215	0.000	0.000	0.000	0.000
249	A	253	GLU	-1	-0.756	-0.853	33.078	-9.243	-9.243	0.000	0.000	0.000	0.000
250	A	254	PRO	0	-0.001	-0.021	34.282	-0.085	-0.085	0.000	0.000	0.000	0.000
251	A	255	ASN	0	-0.015	-0.001	35.871	0.019	0.019	0.000	0.000	0.000	0.000
252	A	256	PHE	0	0.031	0.035	34.739	0.168	0.168	0.000	0.000	0.000	0.000
253	A	257	TRP	0	0.005	-0.010	35.706	0.262	0.262	0.000	0.000	0.000	0.000
254	A	258	ASP	-1	-0.854	-0.924	40.875	-7.272	-7.272	0.000	0.000	0.000	0.000
255	A	259	ASP	-1	-0.889	-0.947	41.841	-7.479	-7.479	0.000	0.000	0.000	0.000
256	A	260	MET	0	-0.035	0.000	40.322	0.116	0.116	0.000	0.000	0.000	0.000
257	A	261	THR	0	-0.086	-0.035	43.745	0.116	0.116	0.000	0.000	0.000	0.000
258	A	262	PRO	0	0.020	0.000	46.211	0.062	0.062	0.000	0.000	0.000	0.000
259	A	263	PHE	0	0.010	-0.022	41.144	0.038	0.038	0.000	0.000	0.000	0.000
260	A	264	TYR	0	-0.127	-0.067	45.728	-0.015	-0.015	0.000	0.000	0.000	0.000
261	A	265	GLN	0	-0.031	-0.012	49.257	0.163	0.163	0.000	0.000	0.000	0.000
262	A	266	ASN	-1	-0.910	-0.956	47.892	-6.458	-6.458	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:SER)