FMO DATABASE

FMODB ID: 8652Y

Calculation Name: 3C8F-A-Xray549

Preferred Name:

Target Type:

Ligand Name: iron/sulfur cluster | [(3s)-3-amino-3-carboxypropyl](ethyl)methylsulfonium | triethylene glycol

Ligand 3-letter code: SF4 | MT2 | PGE

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3C8F

Chain ID: A

ChEMBL ID:

UniProt ID: P0A9N4

Base Structure: X-ray

Registration Date: 2025-10-12

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	245
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230712

Total energy (hartree)

FMO2-HF: Electronic energy	-3304865.255779
FMO2-HF: Nuclear repulsion	3204516.933678
FMO2-HF: Total energy	-100348.322101
FMO2-MP2: Total energy	-100634.77216

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: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.
-113.523	-111.49	0.009	-0.897	-1.142	-0.002

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 : 0.854 / q_NPA : 0.908

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	ILE	0	-0.033	-0.020	3.083	-6.614	-4.812	0.011	-0.867	-0.945	-0.002
85	A	85	GLU	-1	-0.875	-0.938	4.711	-46.698	-46.584	-0.001	-0.007	-0.105	0.000
89	A	89	ASP	-1	-0.822	-0.903	4.237	-43.032	-42.915	-0.001	-0.023	-0.092	0.000
4	A	4	GLY	0	0.024	0.028	6.006	2.860	2.860	0.000	0.000	0.000	0.000
5	A	5	ARG	1	0.812	0.894	9.645	23.415	23.415	0.000	0.000	0.000	0.000
6	A	6	ILE	0	0.007	0.004	12.895	0.796	0.796	0.000	0.000	0.000	0.000
7	A	7	HIS	0	0.025	0.030	15.660	0.195	0.195	0.000	0.000	0.000	0.000
8	A	8	SER	0	-0.046	-0.036	19.040	0.430	0.430	0.000	0.000	0.000	0.000
9	A	9	PHE	0	-0.015	-0.015	16.237	-0.968	-0.968	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.931	-0.947	19.706	-11.755	-11.755	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.037	-0.014	22.523	-0.215	-0.215	0.000	0.000	0.000	0.000
12	A	12	CYS	0	0.000	-0.009	24.503	0.535	0.535	0.000	0.000	0.000	0.000
13	A	13	GLY	0	-0.003	0.012	27.421	-0.222	-0.222	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.032	-0.035	27.833	-0.122	-0.122	0.000	0.000	0.000	0.000
15	A	15	VAL	0	-0.003	0.003	30.094	0.232	0.232	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.848	-0.926	33.092	-8.799	-8.799	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.045	-0.036	32.563	0.169	0.169	0.000	0.000	0.000	0.000
18	A	18	PRO	0	-0.040	-0.021	32.404	-0.172	-0.172	0.000	0.000	0.000	0.000
19	A	19	GLY	0	-0.011	0.017	29.003	-0.044	-0.044	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.036	-0.020	24.948	0.085	0.085	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.797	0.865	21.494	12.892	12.892	0.000	0.000	0.000	0.000
22	A	22	PHE	0	0.000	0.002	16.469	0.310	0.310	0.000	0.000	0.000	0.000
23	A	23	ILE	0	-0.008	-0.012	20.192	-0.527	-0.527	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.023	0.008	14.517	0.158	0.158	0.000	0.000	0.000	0.000
25	A	25	PHE	0	0.001	0.000	17.923	0.047	0.047	0.000	0.000	0.000	0.000
26	A	26	PHE	0	0.007	-0.017	12.106	-0.592	-0.592	0.000	0.000	0.000	0.000
27	A	27	GLN	0	-0.070	-0.054	16.271	1.310	1.310	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.006	0.010	17.194	-1.038	-1.038	0.000	0.000	0.000	0.000
29	A	29	CYS	0	-0.021	-0.008	19.624	0.197	0.197	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.026	-0.006	20.807	0.243	0.243	0.000	0.000	0.000	0.000
31	A	31	MET	0	-0.011	0.014	24.096	0.444	0.444	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.838	0.904	24.982	11.920	11.920	0.000	0.000	0.000	0.000
33	A	33	CYS	0	-0.016	0.009	30.229	0.197	0.197	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.030	0.014	32.259	-0.079	-0.079	0.000	0.000	0.000	0.000
35	A	35	TYR	0	0.045	0.023	32.273	-0.019	-0.019	0.000	0.000	0.000	0.000
36	A	36	CYS	0	-0.087	-0.017	28.886	-0.274	-0.274	0.000	0.000	0.000	0.000
37	A	37	HIS	0	0.101	0.048	29.788	0.039	0.039	0.000	0.000	0.000	0.000
38	A	38	ASN	0	-0.009	-0.043	25.963	0.178	0.178	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.888	0.936	26.616	10.560	10.560	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.873	-0.935	25.031	-11.886	-11.886	0.000	0.000	0.000	0.000
41	A	41	THR	0	-0.036	-0.021	22.151	-0.681	-0.681	0.000	0.000	0.000	0.000
42	A	42	TRP	0	-0.006	-0.024	21.879	-0.627	-0.627	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.860	-0.920	21.170	-15.082	-15.082	0.000	0.000	0.000	0.000
44	A	44	THR	0	0.034	-0.011	17.441	-0.227	-0.227	0.000	0.000	0.000	0.000
45	A	45	HIS	0	-0.054	-0.018	16.520	-2.008	-2.008	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.018	0.032	17.797	0.033	0.033	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.025	0.004	16.717	-1.138	-1.138	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.882	0.939	13.248	21.446	21.446	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.835	-0.903	9.853	-27.537	-27.537	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.027	-0.011	10.098	1.714	1.714	0.000	0.000	0.000	0.000
51	A	51	THR	0	0.016	-0.013	5.541	-3.763	-3.763	0.000	0.000	0.000	0.000
52	A	52	VAL	0	0.036	0.004	5.925	3.872	3.872	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.879	-0.932	7.292	-24.960	-24.960	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.810	-0.896	9.213	-26.226	-26.226	0.000	0.000	0.000	0.000
55	A	55	LEU	0	0.041	0.020	11.047	1.984	1.984	0.000	0.000	0.000	0.000
56	A	56	MET	0	-0.052	-0.016	11.322	1.642	1.642	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.809	0.889	12.134	25.460	25.460	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.902	-0.941	15.432	-15.308	-15.308	0.000	0.000	0.000	0.000
59	A	59	VAL	0	-0.028	-0.023	16.245	1.130	1.130	0.000	0.000	0.000	0.000
60	A	60	VAL	0	-0.010	-0.005	17.868	1.009	1.009	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.038	-0.010	19.598	1.001	1.001	0.000	0.000	0.000	0.000
62	A	62	TYR	0	0.049	0.020	21.124	0.967	0.967	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.824	0.896	20.611	14.027	14.027	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.008	-0.009	23.275	0.040	0.040	0.000	0.000	0.000	0.000
65	A	65	PHE	0	0.035	0.011	26.701	0.341	0.341	0.000	0.000	0.000	0.000
66	A	66	MET	0	-0.042	0.004	19.983	0.031	0.031	0.000	0.000	0.000	0.000
67	A	67	ASN	0	-0.030	0.003	25.121	-0.361	-0.361	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.001	0.019	27.139	0.323	0.323	0.000	0.000	0.000	0.000
69	A	69	SER	0	0.012	-0.022	29.156	-0.180	-0.180	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.066	0.046	28.143	-0.223	-0.223	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.012	0.030	26.170	-0.238	-0.238	0.000	0.000	0.000	0.000
72	A	72	GLY	0	-0.016	-0.013	21.975	-0.041	-0.041	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.000	-0.005	16.359	0.009	0.009	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.011	-0.003	19.593	0.377	0.377	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.010	0.014	15.891	-0.537	-0.537	0.000	0.000	0.000	0.000
76	A	76	SER	0	0.032	-0.002	17.843	0.539	0.539	0.000	0.000	0.000	0.000
77	A	77	GLY	0	-0.002	-0.007	19.322	-1.010	-1.010	0.000	0.000	0.000	0.000
78	A	78	GLY	0	-0.001	0.016	20.636	0.745	0.745	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.814	-0.891	19.523	-14.125	-14.125	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.060	0.037	16.626	-0.919	-0.919	0.000	0.000	0.000	0.000
81	A	81	ILE	0	-0.005	-0.002	15.375	-1.456	-1.456	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.066	-0.036	15.749	-0.324	-0.324	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.046	-0.027	11.839	-3.003	-3.003	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.040	0.020	11.258	-1.748	-1.748	0.000	0.000	0.000	0.000
86	A	86	PHE	0	0.005	0.005	6.814	-1.591	-1.591	0.000	0.000	0.000	0.000
87	A	87	VAL	0	-0.001	0.000	8.263	0.441	0.441	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.773	0.864	5.112	36.496	36.496	0.000	0.000	0.000	0.000
90	A	90	TRP	0	0.011	-0.009	7.437	1.000	1.000	0.000	0.000	0.000	0.000
91	A	91	PHE	0	0.034	0.003	10.207	1.562	1.562	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.882	0.939	7.632	27.948	27.948	0.000	0.000	0.000	0.000
93	A	93	ALA	0	-0.039	-0.013	9.466	1.285	1.285	0.000	0.000	0.000	0.000
94	A	94	CYS	0	0.027	0.014	11.352	1.486	1.486	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.842	0.908	14.482	16.736	16.736	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.753	0.859	12.733	21.957	21.957	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.855	-0.896	15.825	-17.181	-17.181	0.000	0.000	0.000	0.000
98	A	98	GLY	0	-0.015	-0.003	18.144	0.924	0.924	0.000	0.000	0.000	0.000
99	A	99	ILE	0	-0.053	-0.021	17.438	0.653	0.653	0.000	0.000	0.000	0.000
100	A	100	HIS	0	0.058	0.046	19.153	-0.658	-0.658	0.000	0.000	0.000	0.000
101	A	101	THR	0	-0.028	-0.045	16.070	0.037	0.037	0.000	0.000	0.000	0.000
102	A	102	CYS	0	-0.032	-0.010	19.154	0.688	0.688	0.000	0.000	0.000	0.000
103	A	103	LEU	0	0.027	0.016	16.604	-0.675	-0.675	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.764	-0.849	19.534	-11.921	-11.921	0.000	0.000	0.000	0.000
105	A	105	THR	0	-0.039	-0.039	20.564	-0.449	-0.449	0.000	0.000	0.000	0.000
106	A	106	ASN	0	0.015	-0.023	22.518	1.171	1.171	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.060	0.031	23.090	0.475	0.475	0.000	0.000	0.000	0.000
108	A	108	PHE	0	-0.024	-0.002	23.176	0.093	0.093	0.000	0.000	0.000	0.000
109	A	109	VAL	0	0.024	0.020	19.395	-0.526	-0.526	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.936	0.960	19.415	14.600	14.600	0.000	0.000	0.000	0.000
111	A	111	ARG	1	0.825	0.899	13.182	20.115	20.115	0.000	0.000	0.000	0.000
112	A	112	TYR	0	0.084	0.039	19.331	-0.362	-0.362	0.000	0.000	0.000	0.000
113	A	113	ASP	-1	-0.815	-0.896	14.052	-19.323	-19.323	0.000	0.000	0.000	0.000
114	A	114	PRO	0	0.069	0.017	13.906	-0.168	-0.168	0.000	0.000	0.000	0.000
115	A	115	VAL	0	-0.001	0.020	10.051	-0.216	-0.216	0.000	0.000	0.000	0.000
116	A	116	ILE	0	-0.017	-0.014	12.661	-0.180	-0.180	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.816	-0.887	15.808	-14.735	-14.735	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.787	-0.878	10.385	-26.076	-26.076	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.033	-0.015	13.019	-0.451	-0.451	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.025	-0.003	13.872	0.593	0.593	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.939	-0.962	14.772	-17.393	-17.393	0.000	0.000	0.000	0.000
122	A	122	VAL	0	-0.079	-0.032	12.377	0.169	0.169	0.000	0.000	0.000	0.000
123	A	123	THR	0	-0.023	-0.012	15.786	-0.357	-0.357	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.796	-0.871	18.257	-13.719	-13.719	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.077	-0.039	21.479	0.765	0.765	0.000	0.000	0.000	0.000
126	A	126	VAL	0	0.017	0.011	21.019	-0.741	-0.741	0.000	0.000	0.000	0.000
127	A	127	MET	0	-0.042	-0.013	23.274	0.804	0.804	0.000	0.000	0.000	0.000
128	A	128	LEU	0	0.029	0.006	24.534	-0.481	-0.481	0.000	0.000	0.000	0.000
129	A	129	ASP	-1	-0.806	-0.886	26.702	-10.717	-10.717	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.021	-0.002	28.795	-0.093	-0.093	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.823	0.902	28.183	11.357	11.357	0.000	0.000	0.000	0.000
132	A	132	GLN	0	0.023	-0.019	33.299	0.163	0.163	0.000	0.000	0.000	0.000
133	A	133	MET	0	-0.002	0.029	33.769	-0.237	-0.237	0.000	0.000	0.000	0.000
134	A	134	ASN	0	-0.004	-0.014	37.477	-0.043	-0.043	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.724	-0.840	34.944	-9.239	-9.239	0.000	0.000	0.000	0.000
136	A	136	GLU	-1	-0.864	-0.907	37.492	-7.459	-7.459	0.000	0.000	0.000	0.000
137	A	137	ILE	0	0.019	0.015	39.588	-0.077	-0.077	0.000	0.000	0.000	0.000
138	A	138	HIS	0	-0.021	-0.025	30.751	-0.284	-0.284	0.000	0.000	0.000	0.000
139	A	139	GLN	0	-0.083	-0.050	34.784	-0.113	-0.113	0.000	0.000	0.000	0.000
140	A	140	ASN	0	-0.076	-0.049	35.732	-0.080	-0.080	0.000	0.000	0.000	0.000
141	A	141	LEU	0	-0.006	0.016	35.456	-0.026	-0.026	0.000	0.000	0.000	0.000
142	A	142	VAL	0	-0.025	-0.034	30.214	-0.235	-0.235	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.017	0.020	31.218	-0.390	-0.390	0.000	0.000	0.000	0.000
144	A	144	VAL	0	-0.050	-0.028	27.860	-0.161	-0.161	0.000	0.000	0.000	0.000
145	A	145	SER	0	-0.004	-0.025	31.205	0.120	0.120	0.000	0.000	0.000	0.000
146	A	146	ASN	0	-0.011	-0.025	30.319	-0.447	-0.447	0.000	0.000	0.000	0.000
147	A	147	HIS	0	0.017	0.005	30.674	-0.105	-0.105	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.825	0.909	23.820	12.256	12.256	0.000	0.000	0.000	0.000
149	A	149	THR	0	0.013	0.008	26.670	-0.234	-0.234	0.000	0.000	0.000	0.000
150	A	150	LEU	0	0.013	0.005	27.766	-0.086	-0.086	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.867	-0.926	27.723	-9.936	-9.936	0.000	0.000	0.000	0.000
152	A	152	PHE	0	0.001	0.007	20.503	-0.167	-0.167	0.000	0.000	0.000	0.000
153	A	153	ALA	0	0.024	0.001	25.626	-0.143	-0.143	0.000	0.000	0.000	0.000
154	A	154	LYS	1	0.901	0.932	28.128	9.505	9.505	0.000	0.000	0.000	0.000
155	A	155	TYR	0	-0.102	-0.080	20.742	0.372	0.372	0.000	0.000	0.000	0.000
156	A	156	LEU	0	0.011	-0.010	22.064	-0.170	-0.170	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.020	0.028	25.396	0.003	0.003	0.000	0.000	0.000	0.000
158	A	158	ASN	0	-0.048	-0.030	27.745	-0.201	-0.201	0.000	0.000	0.000	0.000
159	A	159	LYS	1	0.861	0.942	22.205	12.079	12.079	0.000	0.000	0.000	0.000
160	A	160	ASN	0	-0.048	-0.013	25.368	-0.184	-0.184	0.000	0.000	0.000	0.000
161	A	161	VAL	0	0.007	0.014	22.332	-0.088	-0.088	0.000	0.000	0.000	0.000
162	A	162	LYS	1	0.928	0.976	25.055	11.797	11.797	0.000	0.000	0.000	0.000
163	A	163	VAL	0	0.018	0.009	25.500	-0.511	-0.511	0.000	0.000	0.000	0.000
164	A	164	TRP	0	-0.004	0.000	27.467	0.336	0.336	0.000	0.000	0.000	0.000
165	A	165	ILE	0	0.028	0.007	28.476	-0.361	-0.361	0.000	0.000	0.000	0.000
166	A	166	ARG	1	0.780	0.847	26.026	11.827	11.827	0.000	0.000	0.000	0.000
167	A	167	TYR	0	-0.007	-0.022	31.403	-0.107	-0.107	0.000	0.000	0.000	0.000
168	A	168	VAL	0	-0.014	0.003	33.204	0.085	0.085	0.000	0.000	0.000	0.000
169	A	169	VAL	0	0.018	0.027	35.963	0.125	0.125	0.000	0.000	0.000	0.000
170	A	170	VAL	0	0.036	-0.005	38.646	0.047	0.047	0.000	0.000	0.000	0.000
171	A	171	PRO	0	-0.041	-0.029	41.209	0.054	0.054	0.000	0.000	0.000	0.000
172	A	172	GLY	0	0.009	0.010	44.916	-0.021	-0.021	0.000	0.000	0.000	0.000
173	A	173	TRP	0	-0.034	-0.013	39.656	-0.116	-0.116	0.000	0.000	0.000	0.000
174	A	174	SER	0	-0.017	-0.028	38.764	-0.035	-0.035	0.000	0.000	0.000	0.000
175	A	175	ASP	-1	-0.853	-0.921	41.227	-7.182	-7.182	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.806	-0.865	44.160	-6.898	-6.898	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.824	-0.927	44.483	-6.709	-6.709	0.000	0.000	0.000	0.000
178	A	178	ASP	-1	-0.931	-0.952	44.901	-7.122	-7.122	0.000	0.000	0.000	0.000
179	A	179	SER	0	-0.018	-0.044	41.018	-0.188	-0.188	0.000	0.000	0.000	0.000
180	A	180	ALA	0	-0.009	0.004	40.851	-0.206	-0.206	0.000	0.000	0.000	0.000
181	A	181	HIS	0	0.024	0.013	41.768	-0.177	-0.177	0.000	0.000	0.000	0.000
182	A	182	ARG	1	0.912	0.956	40.400	7.142	7.142	0.000	0.000	0.000	0.000
183	A	183	LEU	0	-0.007	-0.001	34.902	-0.193	-0.193	0.000	0.000	0.000	0.000
184	A	184	GLY	0	0.027	0.030	37.780	-0.194	-0.194	0.000	0.000	0.000	0.000
185	A	185	GLU	-1	-0.928	-0.966	39.620	-7.439	-7.439	0.000	0.000	0.000	0.000
186	A	186	PHE	0	-0.023	-0.012	32.062	-0.175	-0.175	0.000	0.000	0.000	0.000
187	A	187	THR	0	-0.017	-0.067	33.540	-0.165	-0.165	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.823	0.904	35.234	7.364	7.364	0.000	0.000	0.000	0.000
189	A	189	ASP	-1	-0.859	-0.914	37.191	-7.799	-7.799	0.000	0.000	0.000	0.000
190	A	190	MET	0	-0.096	-0.016	29.715	-0.107	-0.107	0.000	0.000	0.000	0.000
191	A	191	GLY	0	-0.013	-0.002	32.738	-0.190	-0.190	0.000	0.000	0.000	0.000
192	A	192	ASN	0	-0.043	-0.035	27.686	0.282	0.282	0.000	0.000	0.000	0.000
193	A	193	VAL	0	-0.012	-0.002	30.228	-0.359	-0.359	0.000	0.000	0.000	0.000
194	A	194	GLU	-1	-0.907	-0.958	30.358	-9.551	-9.551	0.000	0.000	0.000	0.000
195	A	195	LYS	0	-0.073	-0.048	31.958	0.332	0.332	0.000	0.000	0.000	0.000
196	A	196	ILE	0	0.008	0.009	32.853	-0.289	-0.289	0.000	0.000	0.000	0.000
197	A	197	GLU	0	-0.030	-0.049	32.728	0.195	0.195	0.000	0.000	0.000	0.000
198	A	198	LEU	0	0.002	0.001	34.694	-0.106	-0.106	0.000	0.000	0.000	0.000
199	A	199	LEU	0	0.003	0.000	32.859	0.046	0.046	0.000	0.000	0.000	0.000
200	A	200	PRO	0	0.007	-0.004	36.492	0.064	0.064	0.000	0.000	0.000	0.000
201	A	201	TYR	0	-0.016	0.008	37.938	-0.253	-0.253	0.000	0.000	0.000	0.000
202	A	202	HIS	0	-0.035	-0.043	37.347	0.220	0.220	0.000	0.000	0.000	0.000
203	A	203	GLU	-1	-0.790	-0.877	37.641	-7.939	-7.939	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.012	-0.009	32.888	0.023	0.023	0.000	0.000	0.000	0.000
205	A	205	GLY	0	0.044	0.008	32.948	-0.193	-0.193	0.000	0.000	0.000	0.000
206	A	206	LYS	1	0.856	0.941	33.586	7.588	7.588	0.000	0.000	0.000	0.000
207	A	207	HIS	0	0.009	-0.011	33.580	0.096	0.096	0.000	0.000	0.000	0.000
208	A	208	LYS	1	0.905	0.965	28.760	10.901	10.901	0.000	0.000	0.000	0.000
209	A	209	TRP	0	-0.006	0.010	32.527	-0.132	-0.132	0.000	0.000	0.000	0.000
210	A	210	VAL	0	0.008	0.012	34.271	0.009	0.009	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.037	-0.015	33.101	0.095	0.095	0.000	0.000	0.000	0.000
212	A	212	MET	0	-0.050	-0.012	28.932	-0.205	-0.205	0.000	0.000	0.000	0.000
213	A	213	GLY	0	-0.014	0.010	32.892	0.033	0.033	0.000	0.000	0.000	0.000
214	A	214	GLU	-1	-0.860	-0.916	31.409	-10.400	-10.400	0.000	0.000	0.000	0.000
215	A	215	GLU	-1	-0.906	-0.959	36.101	-7.750	-7.750	0.000	0.000	0.000	0.000
216	A	216	TYR	0	-0.015	-0.036	36.044	-0.247	-0.247	0.000	0.000	0.000	0.000
217	A	217	LYS	1	0.953	0.966	37.871	8.660	8.660	0.000	0.000	0.000	0.000
218	A	218	LEU	0	-0.006	-0.010	38.216	0.094	0.094	0.000	0.000	0.000	0.000
219	A	219	ASP	-1	-0.866	-0.927	41.751	-7.311	-7.311	0.000	0.000	0.000	0.000
220	A	220	GLY	0	-0.034	-0.001	43.417	0.120	0.120	0.000	0.000	0.000	0.000
221	A	221	VAL	0	-0.070	-0.026	43.287	0.161	0.161	0.000	0.000	0.000	0.000
222	A	222	LYS	1	0.972	0.985	44.300	6.343	6.343	0.000	0.000	0.000	0.000
223	A	223	PRO	0	0.034	0.003	42.746	-0.048	-0.048	0.000	0.000	0.000	0.000
224	A	224	PRO	0	-0.005	0.009	42.387	0.211	0.211	0.000	0.000	0.000	0.000
225	A	225	LYS	1	0.829	0.903	45.466	6.028	6.028	0.000	0.000	0.000	0.000
226	A	226	LYS	1	0.904	0.930	45.446	6.898	6.898	0.000	0.000	0.000	0.000
227	A	227	GLU	-1	-0.806	-0.900	47.706	-6.060	-6.060	0.000	0.000	0.000	0.000
228	A	228	THR	0	0.010	0.010	45.833	0.020	0.020	0.000	0.000	0.000	0.000
229	A	229	MET	0	0.006	0.020	40.061	-0.081	-0.081	0.000	0.000	0.000	0.000
230	A	230	GLU	-1	-0.792	-0.898	44.400	-7.014	-7.014	0.000	0.000	0.000	0.000
231	A	231	ARG	1	0.871	0.947	46.867	6.475	6.475	0.000	0.000	0.000	0.000
232	A	232	VAL	0	0.043	0.023	41.348	0.015	0.015	0.000	0.000	0.000	0.000
233	A	233	LYS	1	0.861	0.927	42.341	7.232	7.232	0.000	0.000	0.000	0.000
234	A	234	GLY	0	0.034	0.012	43.391	-0.045	-0.045	0.000	0.000	0.000	0.000
235	A	235	ILE	0	-0.065	-0.022	43.871	0.063	0.063	0.000	0.000	0.000	0.000
236	A	236	LEU	0	0.021	0.008	38.733	-0.034	-0.034	0.000	0.000	0.000	0.000
237	A	237	GLU	-1	-0.911	-0.963	42.027	-7.249	-7.249	0.000	0.000	0.000	0.000
238	A	238	GLN	0	-0.082	-0.040	43.699	0.044	0.044	0.000	0.000	0.000	0.000
239	A	239	TYR	0	-0.066	-0.041	41.538	0.069	0.069	0.000	0.000	0.000	0.000
240	A	240	GLY	0	-0.026	-0.006	41.691	-0.100	-0.100	0.000	0.000	0.000	0.000
241	A	241	HIS	0	-0.033	-0.001	36.962	-0.202	-0.202	0.000	0.000	0.000	0.000
242	A	242	LYS	1	0.903	0.950	37.172	7.836	7.836	0.000	0.000	0.000	0.000
243	A	243	VAL	0	0.010	0.008	37.199	-0.245	-0.245	0.000	0.000	0.000	0.000
244	A	244	MET	0	-0.059	-0.007	35.221	0.143	0.143	0.000	0.000	0.000	0.000
245	A	245	PHE	-1	-0.839	-0.879	37.677	-7.747	-7.747	0.000	0.000	0.000	0.000

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