FMO DATABASE

FMODB ID: QM2VY

Calculation Name: 6F2A-B-Xray547

Preferred Name:

Target Type:

Ligand Name: acetic acid | fe (ii) ion | chloride ion

Ligand 3-letter code: ACY | FE2 | CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6F2A

Chain ID: B

ChEMBL ID:

UniProt ID: C7QJ42

Base Structure: X-ray

Registration Date: 2025-10-04

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
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	324
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4919374.704216
FMO2-HF: Nuclear repulsion	4794073.008683
FMO2-HF: Total energy	-125301.695533
FMO2-MP2: Total energy	-125664.782604

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:35:VAL)

Summations of interaction energy for fragment #1(A:35:VAL)

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.
-75.83	-71.168	3.404	-2.466	-5.601	-0.019

Interaction energy analysis for fragmet #1(A:35:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.857 / q_NPA : 0.918

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	37	ALA	0	0.095	0.059	2.563	1.344	4.343	0.519	-1.345	-2.174	-0.009
4	A	38	ILE	0	-0.027	-0.012	2.340	1.566	3.024	2.885	-1.085	-3.258	-0.010
5	A	39	LEU	0	-0.008	0.004	4.126	-5.755	-5.737	0.001	-0.023	0.004	0.000
62	A	96	GLU	-1	-0.879	-0.949	4.613	-36.281	-36.094	-0.001	-0.013	-0.173	0.000
6	A	40	VAL	0	-0.002	0.006	5.773	3.727	3.727	0.000	0.000	0.000	0.000
7	A	41	LEU	0	0.000	0.018	8.099	0.242	0.242	0.000	0.000	0.000	0.000
8	A	42	THR	0	-0.006	-0.035	11.721	0.991	0.991	0.000	0.000	0.000	0.000
9	A	43	SER	0	0.043	0.009	13.833	0.900	0.900	0.000	0.000	0.000	0.000
10	A	44	SER	0	0.020	0.024	17.359	0.931	0.931	0.000	0.000	0.000	0.000
11	A	45	GLU	-1	-0.719	-0.804	12.978	-23.479	-23.479	0.000	0.000	0.000	0.000
12	A	46	ALA	0	0.039	0.028	16.177	0.571	0.571	0.000	0.000	0.000	0.000
13	A	47	SER	0	0.032	-0.010	17.674	0.965	0.965	0.000	0.000	0.000	0.000
14	A	48	THR	0	-0.087	-0.041	19.624	1.037	1.037	0.000	0.000	0.000	0.000
15	A	49	LEU	0	0.003	0.003	16.764	0.496	0.496	0.000	0.000	0.000	0.000
16	A	50	GLU	-1	-0.858	-0.916	20.286	-12.393	-12.393	0.000	0.000	0.000	0.000
17	A	51	ARG	1	0.913	0.948	22.913	13.406	13.406	0.000	0.000	0.000	0.000
18	A	52	VAL	0	0.017	0.016	22.974	0.493	0.493	0.000	0.000	0.000	0.000
19	A	53	ALA	0	0.005	-0.002	23.971	0.279	0.279	0.000	0.000	0.000	0.000
20	A	54	ASP	-1	-0.892	-0.941	25.734	-10.705	-10.705	0.000	0.000	0.000	0.000
21	A	55	LEU	0	-0.044	-0.016	27.493	0.439	0.439	0.000	0.000	0.000	0.000
22	A	56	VAL	0	-0.092	-0.030	26.250	0.205	0.205	0.000	0.000	0.000	0.000
23	A	57	THR	0	0.003	-0.010	29.527	0.110	0.110	0.000	0.000	0.000	0.000
24	A	58	ALA	0	-0.021	-0.003	32.984	0.280	0.280	0.000	0.000	0.000	0.000
25	A	59	HIS	0	0.053	0.023	32.418	-0.375	-0.375	0.000	0.000	0.000	0.000
26	A	60	ALA	0	0.041	0.023	28.880	0.053	0.053	0.000	0.000	0.000	0.000
27	A	61	LEU	0	-0.024	-0.005	30.668	-0.141	-0.141	0.000	0.000	0.000	0.000
28	A	62	TYR	0	-0.017	-0.031	33.041	0.130	0.130	0.000	0.000	0.000	0.000
29	A	63	ALA	0	0.016	0.012	34.744	0.257	0.257	0.000	0.000	0.000	0.000
30	A	64	ALA	0	0.038	0.033	30.847	-0.190	-0.190	0.000	0.000	0.000	0.000
31	A	65	HIS	0	0.036	0.026	30.473	-0.578	-0.578	0.000	0.000	0.000	0.000
32	A	66	ASP	-1	-0.855	-0.936	31.400	-9.094	-9.094	0.000	0.000	0.000	0.000
33	A	67	PHE	0	-0.036	-0.015	26.167	-0.265	-0.265	0.000	0.000	0.000	0.000
34	A	68	CYS	0	-0.018	-0.017	27.066	-0.466	-0.466	0.000	0.000	0.000	0.000
35	A	69	ALA	0	-0.008	-0.002	27.345	-0.360	-0.360	0.000	0.000	0.000	0.000
36	A	70	GLN	0	0.018	0.017	29.471	-0.302	-0.302	0.000	0.000	0.000	0.000
37	A	71	ALA	0	0.019	0.009	24.516	-0.212	-0.212	0.000	0.000	0.000	0.000
38	A	72	GLN	0	-0.053	-0.039	24.881	-0.373	-0.373	0.000	0.000	0.000	0.000
39	A	73	LEU	0	-0.038	-0.010	25.856	-0.202	-0.202	0.000	0.000	0.000	0.000
40	A	74	ALA	0	0.024	0.005	26.010	-0.137	-0.137	0.000	0.000	0.000	0.000
41	A	75	ALA	0	0.000	-0.011	21.550	-0.431	-0.431	0.000	0.000	0.000	0.000
42	A	76	ALA	0	-0.034	-0.011	21.588	-0.700	-0.700	0.000	0.000	0.000	0.000
43	A	77	GLU	-1	-0.941	-0.967	23.245	-11.982	-11.982	0.000	0.000	0.000	0.000
44	A	78	LEU	0	-0.059	-0.013	18.351	-0.402	-0.402	0.000	0.000	0.000	0.000
45	A	79	PRO	0	-0.002	-0.010	15.838	-0.026	-0.026	0.000	0.000	0.000	0.000
46	A	80	SER	0	0.056	0.025	16.272	-1.257	-1.257	0.000	0.000	0.000	0.000
47	A	81	ARG	1	0.792	0.854	8.119	28.892	28.892	0.000	0.000	0.000	0.000
48	A	82	VAL	0	-0.022	-0.013	11.889	-2.073	-2.073	0.000	0.000	0.000	0.000
49	A	83	VAL	0	0.043	0.015	13.318	-0.805	-0.805	0.000	0.000	0.000	0.000
50	A	84	ALA	0	0.021	0.011	13.541	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	85	ARG	1	0.844	0.926	5.445	44.433	44.433	0.000	0.000	0.000	0.000
52	A	86	LEU	0	-0.031	-0.014	11.373	-0.853	-0.853	0.000	0.000	0.000	0.000
53	A	87	GLN	0	0.028	0.008	13.753	0.443	0.443	0.000	0.000	0.000	0.000
54	A	88	GLU	-1	-0.907	-0.955	9.791	-29.666	-29.666	0.000	0.000	0.000	0.000
55	A	89	PHE	0	-0.035	-0.018	9.773	0.176	0.176	0.000	0.000	0.000	0.000
56	A	90	ALA	0	0.011	-0.003	12.340	0.729	0.729	0.000	0.000	0.000	0.000
57	A	91	TRP	0	-0.100	-0.054	15.985	1.295	1.295	0.000	0.000	0.000	0.000
58	A	92	GLY	0	0.001	-0.016	13.634	0.632	0.632	0.000	0.000	0.000	0.000
59	A	93	ASP	-1	-0.851	-0.908	13.611	-17.223	-17.223	0.000	0.000	0.000	0.000
60	A	94	MET	0	-0.065	-0.030	11.188	-1.580	-1.580	0.000	0.000	0.000	0.000
61	A	95	ASN	0	-0.067	-0.012	9.327	-2.716	-2.716	0.000	0.000	0.000	0.000
63	A	97	GLY	0	0.025	0.015	7.924	0.230	0.230	0.000	0.000	0.000	0.000
64	A	98	HIS	0	-0.092	-0.057	6.293	-0.788	-0.788	0.000	0.000	0.000	0.000
65	A	99	LEU	0	-0.004	0.005	6.277	-3.613	-3.613	0.000	0.000	0.000	0.000
66	A	100	LEU	0	-0.031	-0.003	6.084	3.008	3.008	0.000	0.000	0.000	0.000
67	A	101	ILE	0	0.026	0.005	6.917	-4.974	-4.974	0.000	0.000	0.000	0.000
68	A	102	LYS	1	0.866	0.917	6.261	34.656	34.656	0.000	0.000	0.000	0.000
69	A	103	GLY	0	0.039	0.026	10.610	-0.638	-0.638	0.000	0.000	0.000	0.000
70	A	104	LEU	0	0.007	-0.008	13.674	0.708	0.708	0.000	0.000	0.000	0.000
71	A	105	PRO	0	-0.021	-0.005	16.260	0.280	0.280	0.000	0.000	0.000	0.000
72	A	106	GLN	0	0.019	0.009	18.762	-0.402	-0.402	0.000	0.000	0.000	0.000
73	A	107	VAL	0	-0.028	-0.012	21.593	0.477	0.477	0.000	0.000	0.000	0.000
74	A	108	ARG	1	0.854	0.891	25.135	11.887	11.887	0.000	0.000	0.000	0.000
75	A	109	SER	0	-0.029	-0.018	27.449	0.313	0.313	0.000	0.000	0.000	0.000
76	A	110	LEU	0	-0.011	0.019	24.162	0.247	0.247	0.000	0.000	0.000	0.000
77	A	111	PRO	0	0.043	0.024	28.043	0.130	0.130	0.000	0.000	0.000	0.000
78	A	112	PRO	0	0.034	0.019	29.326	-0.384	-0.384	0.000	0.000	0.000	0.000
79	A	113	THR	0	-0.046	-0.034	26.613	-0.015	-0.015	0.000	0.000	0.000	0.000
80	A	114	PRO	0	-0.022	0.011	28.654	0.300	0.300	0.000	0.000	0.000	0.000
81	A	115	THR	0	0.025	-0.003	30.530	-0.226	-0.226	0.000	0.000	0.000	0.000
82	A	116	SER	0	0.003	-0.001	32.010	0.139	0.139	0.000	0.000	0.000	0.000
83	A	117	ASN	0	0.037	0.007	28.967	0.223	0.223	0.000	0.000	0.000	0.000
84	A	118	VAL	0	-0.002	-0.002	30.836	-0.072	-0.072	0.000	0.000	0.000	0.000
85	A	119	HIS	0	0.012	0.006	33.161	0.113	0.113	0.000	0.000	0.000	0.000
86	A	120	ALA	0	0.025	0.031	29.771	0.057	0.057	0.000	0.000	0.000	0.000
87	A	121	VAL	0	0.013	-0.011	29.234	0.001	0.001	0.000	0.000	0.000	0.000
88	A	122	ALA	0	-0.005	-0.012	24.701	-0.075	-0.075	0.000	0.000	0.000	0.000
89	A	123	ALA	0	0.005	0.008	26.669	-0.215	-0.215	0.000	0.000	0.000	0.000
90	A	124	THR	0	-0.025	-0.007	28.113	0.112	0.112	0.000	0.000	0.000	0.000
91	A	125	THR	0	-0.060	-0.020	26.236	0.029	0.029	0.000	0.000	0.000	0.000
92	A	126	PRO	0	0.014	-0.017	26.991	-0.174	-0.174	0.000	0.000	0.000	0.000
93	A	127	MET	0	0.019	0.015	19.270	-0.322	-0.322	0.000	0.000	0.000	0.000
94	A	128	SER	0	-0.011	0.010	22.651	-0.644	-0.644	0.000	0.000	0.000	0.000
95	A	129	ARG	1	0.879	0.918	23.902	11.320	11.320	0.000	0.000	0.000	0.000
96	A	130	TYR	0	0.019	0.015	19.924	-0.093	-0.093	0.000	0.000	0.000	0.000
97	A	131	GLN	0	0.008	0.001	18.482	-0.143	-0.143	0.000	0.000	0.000	0.000
98	A	132	ALA	0	0.011	-0.001	19.843	-0.397	-0.397	0.000	0.000	0.000	0.000
99	A	133	LEU	0	-0.025	0.002	20.929	-0.086	-0.086	0.000	0.000	0.000	0.000
100	A	134	ILE	0	-0.004	-0.004	14.915	-0.395	-0.395	0.000	0.000	0.000	0.000
101	A	135	ASN	0	0.040	-0.006	17.669	-1.187	-1.187	0.000	0.000	0.000	0.000
102	A	136	GLU	-1	-0.681	-0.816	19.314	-12.273	-12.273	0.000	0.000	0.000	0.000
103	A	137	CYS	0	-0.042	-0.014	18.028	0.269	0.269	0.000	0.000	0.000	0.000
104	A	138	VAL	0	-0.052	-0.008	15.214	-0.592	-0.592	0.000	0.000	0.000	0.000
105	A	139	GLY	0	0.005	-0.011	18.170	0.246	0.246	0.000	0.000	0.000	0.000
106	A	140	ARG	1	0.792	0.886	21.525	13.024	13.024	0.000	0.000	0.000	0.000
107	A	141	MET	0	-0.008	0.029	22.754	-0.217	-0.217	0.000	0.000	0.000	0.000
108	A	142	ILE	0	-0.048	-0.016	24.655	0.634	0.634	0.000	0.000	0.000	0.000
109	A	143	ALA	0	0.018	0.013	25.955	-0.334	-0.334	0.000	0.000	0.000	0.000
110	A	144	TYR	0	0.039	-0.008	25.743	0.110	0.110	0.000	0.000	0.000	0.000
111	A	145	GLU	-1	-0.850	-0.922	30.772	-8.156	-8.156	0.000	0.000	0.000	0.000
112	A	146	ALA	0	-0.072	-0.040	32.546	0.156	0.156	0.000	0.000	0.000	0.000
113	A	147	GLU	-1	-0.797	-0.877	27.039	-10.806	-10.806	0.000	0.000	0.000	0.000
114	A	148	GLY	0	-0.009	-0.012	29.371	-0.069	-0.069	0.000	0.000	0.000	0.000
115	A	149	HIS	0	-0.007	-0.010	30.324	0.112	0.112	0.000	0.000	0.000	0.000
116	A	150	GLY	0	-0.006	0.010	31.368	0.222	0.222	0.000	0.000	0.000	0.000
117	A	151	HIS	0	-0.059	-0.026	29.763	-0.130	-0.130	0.000	0.000	0.000	0.000
118	A	152	THR	0	-0.046	-0.047	26.784	-0.277	-0.277	0.000	0.000	0.000	0.000
119	A	153	PHE	0	-0.021	-0.019	22.310	-0.431	-0.431	0.000	0.000	0.000	0.000
120	A	154	GLN	0	-0.005	-0.003	24.763	0.173	0.173	0.000	0.000	0.000	0.000
121	A	155	ASP	-1	-0.772	-0.882	24.658	-11.335	-11.335	0.000	0.000	0.000	0.000
122	A	156	MET	0	-0.054	-0.016	20.929	0.422	0.422	0.000	0.000	0.000	0.000
123	A	157	VAL	0	0.005	0.001	23.868	-0.455	-0.455	0.000	0.000	0.000	0.000
124	A	158	PRO	0	0.010	0.015	25.828	0.127	0.127	0.000	0.000	0.000	0.000
125	A	159	SER	0	0.004	0.001	28.042	0.359	0.359	0.000	0.000	0.000	0.000
126	A	160	ALA	0	-0.004	-0.016	31.550	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	161	MET	0	-0.044	-0.016	34.102	0.202	0.202	0.000	0.000	0.000	0.000
128	A	162	SER	0	0.049	0.018	31.952	0.152	0.152	0.000	0.000	0.000	0.000
129	A	163	ALA	0	0.034	0.031	30.048	-0.268	-0.268	0.000	0.000	0.000	0.000
130	A	164	HIS	0	0.008	-0.023	29.541	-0.422	-0.422	0.000	0.000	0.000	0.000
131	A	165	SER	0	-0.004	0.000	30.700	0.142	0.142	0.000	0.000	0.000	0.000
132	A	166	GLN	0	0.043	0.030	26.171	-0.713	-0.713	0.000	0.000	0.000	0.000
133	A	167	THR	0	0.003	-0.002	27.153	-0.046	-0.046	0.000	0.000	0.000	0.000
134	A	168	SER	0	-0.023	-0.028	24.116	-0.144	-0.144	0.000	0.000	0.000	0.000
135	A	169	LEU	0	-0.032	-0.011	24.822	-0.278	-0.278	0.000	0.000	0.000	0.000
136	A	170	GLY	0	0.043	0.051	26.883	0.301	0.301	0.000	0.000	0.000	0.000
137	A	171	SER	0	-0.101	-0.079	25.316	-0.365	-0.365	0.000	0.000	0.000	0.000
138	A	172	ALA	0	0.016	0.003	25.896	-0.303	-0.303	0.000	0.000	0.000	0.000
139	A	173	VAL	0	0.035	0.037	27.296	0.065	0.065	0.000	0.000	0.000	0.000
140	A	174	GLU	-1	-0.854	-0.929	21.237	-13.836	-13.836	0.000	0.000	0.000	0.000
141	A	175	LEU	0	-0.056	-0.012	21.335	0.284	0.284	0.000	0.000	0.000	0.000
142	A	176	GLU	-1	-0.839	-0.937	21.452	-11.525	-11.525	0.000	0.000	0.000	0.000
143	A	177	LEU	0	-0.034	-0.002	18.122	-0.331	-0.331	0.000	0.000	0.000	0.000
144	A	178	HIS	0	0.006	-0.013	20.557	0.339	0.339	0.000	0.000	0.000	0.000
145	A	179	THR	0	0.031	0.025	19.758	-0.744	-0.744	0.000	0.000	0.000	0.000
146	A	180	GLU	-1	-0.899	-0.956	20.181	-12.951	-12.951	0.000	0.000	0.000	0.000
147	A	181	GLN	0	0.081	0.022	21.950	0.206	0.206	0.000	0.000	0.000	0.000
148	A	182	ALA	0	0.049	0.036	24.734	0.149	0.149	0.000	0.000	0.000	0.000
149	A	183	PHE	0	0.006	0.017	25.784	0.161	0.161	0.000	0.000	0.000	0.000
150	A	184	SER	0	0.018	-0.020	28.190	0.297	0.297	0.000	0.000	0.000	0.000
151	A	185	PRO	0	-0.015	-0.014	28.000	-0.358	-0.358	0.000	0.000	0.000	0.000
152	A	186	LEU	0	-0.060	-0.030	28.908	-0.133	-0.133	0.000	0.000	0.000	0.000
153	A	187	ARG	1	0.907	0.984	23.489	11.487	11.487	0.000	0.000	0.000	0.000
154	A	188	PRO	0	-0.064	-0.012	21.659	-0.031	-0.031	0.000	0.000	0.000	0.000
155	A	189	ASP	-1	-0.767	-0.878	19.980	-13.488	-13.488	0.000	0.000	0.000	0.000
156	A	190	PHE	0	-0.011	-0.009	14.475	-0.716	-0.716	0.000	0.000	0.000	0.000
157	A	191	VAL	0	-0.010	-0.001	16.591	0.976	0.976	0.000	0.000	0.000	0.000
158	A	192	SER	0	-0.011	-0.015	15.644	-1.394	-1.394	0.000	0.000	0.000	0.000
159	A	193	LEU	0	0.012	-0.007	15.213	1.197	1.197	0.000	0.000	0.000	0.000
160	A	194	ALA	0	0.018	0.021	15.368	-1.288	-1.288	0.000	0.000	0.000	0.000
161	A	195	CYS	0	-0.047	-0.009	16.034	1.133	1.133	0.000	0.000	0.000	0.000
162	A	196	LEU	0	-0.013	-0.011	17.844	-0.031	-0.031	0.000	0.000	0.000	0.000
163	A	197	ARG	1	0.803	0.876	21.295	11.601	11.601	0.000	0.000	0.000	0.000
164	A	198	GLY	0	0.093	0.047	18.691	-0.231	-0.231	0.000	0.000	0.000	0.000
165	A	199	ASP	-1	-0.843	-0.942	19.117	-12.220	-12.220	0.000	0.000	0.000	0.000
166	A	200	PRO	0	-0.013	-0.022	18.579	-0.599	-0.599	0.000	0.000	0.000	0.000
167	A	201	ARG	1	0.924	0.969	18.491	11.520	11.520	0.000	0.000	0.000	0.000
168	A	202	ALA	0	-0.026	0.008	19.183	-0.082	-0.082	0.000	0.000	0.000	0.000
169	A	203	LEU	0	-0.032	-0.012	13.813	-0.737	-0.737	0.000	0.000	0.000	0.000
170	A	204	THR	0	-0.009	-0.012	13.257	1.345	1.345	0.000	0.000	0.000	0.000
171	A	205	TYR	0	-0.013	-0.018	13.051	-1.017	-1.017	0.000	0.000	0.000	0.000
172	A	206	LEU	0	-0.005	-0.017	9.529	0.606	0.606	0.000	0.000	0.000	0.000
173	A	207	PHE	0	0.049	0.026	12.402	-0.417	-0.417	0.000	0.000	0.000	0.000
174	A	208	SER	0	0.036	0.014	10.670	1.166	1.166	0.000	0.000	0.000	0.000
175	A	209	ALA	0	0.050	0.024	13.230	0.606	0.606	0.000	0.000	0.000	0.000
176	A	210	ARG	1	0.904	0.940	8.588	25.105	25.105	0.000	0.000	0.000	0.000
177	A	211	GLN	0	-0.023	-0.007	11.000	-0.191	-0.191	0.000	0.000	0.000	0.000
178	A	212	LEU	0	0.008	0.013	13.596	0.717	0.717	0.000	0.000	0.000	0.000
179	A	213	VAL	0	0.033	0.011	17.236	0.662	0.662	0.000	0.000	0.000	0.000
180	A	214	ALA	0	-0.036	-0.012	14.942	0.538	0.538	0.000	0.000	0.000	0.000
181	A	215	THR	0	-0.077	-0.046	16.607	0.298	0.298	0.000	0.000	0.000	0.000
182	A	216	LEU	0	-0.037	-0.001	19.011	0.621	0.621	0.000	0.000	0.000	0.000
183	A	217	THR	0	-0.027	-0.043	22.404	0.055	0.055	0.000	0.000	0.000	0.000
184	A	218	THR	0	0.012	-0.013	25.331	-0.054	-0.054	0.000	0.000	0.000	0.000
185	A	219	GLN	0	0.016	0.005	26.574	-0.157	-0.157	0.000	0.000	0.000	0.000
186	A	220	GLU	-1	-0.788	-0.867	25.739	-10.956	-10.956	0.000	0.000	0.000	0.000
187	A	221	ILE	0	0.011	0.005	21.787	0.017	0.017	0.000	0.000	0.000	0.000
188	A	222	ALA	0	-0.017	-0.006	24.866	-0.013	-0.013	0.000	0.000	0.000	0.000
189	A	223	MET	0	0.006	-0.011	28.185	0.141	0.141	0.000	0.000	0.000	0.000
190	A	224	LEU	0	0.015	0.001	22.955	0.111	0.111	0.000	0.000	0.000	0.000
191	A	225	ARG	1	0.777	0.882	22.168	11.991	11.991	0.000	0.000	0.000	0.000
192	A	226	GLU	-1	-0.898	-0.936	27.612	-8.753	-8.753	0.000	0.000	0.000	0.000
193	A	227	PRO	0	-0.049	-0.027	30.674	-0.210	-0.210	0.000	0.000	0.000	0.000
194	A	228	MET	0	-0.042	-0.023	31.705	0.410	0.410	0.000	0.000	0.000	0.000
195	A	229	TRP	0	0.004	-0.006	29.144	0.111	0.111	0.000	0.000	0.000	0.000
196	A	230	THR	0	-0.005	0.017	31.995	-0.080	-0.080	0.000	0.000	0.000	0.000
197	A	231	THR	0	0.015	0.000	29.494	-0.312	-0.312	0.000	0.000	0.000	0.000
198	A	232	THR	0	0.015	0.013	32.309	0.115	0.115	0.000	0.000	0.000	0.000
199	A	233	VAL	0	-0.050	-0.024	31.583	-0.294	-0.294	0.000	0.000	0.000	0.000
200	A	234	ASP	-1	-0.790	-0.909	27.273	-10.718	-10.718	0.000	0.000	0.000	0.000
201	A	235	GLU	-1	-0.841	-0.924	30.587	-8.928	-8.928	0.000	0.000	0.000	0.000
202	A	236	SER	0	-0.064	-0.050	28.409	0.255	0.255	0.000	0.000	0.000	0.000
203	A	237	PHE	0	0.000	-0.001	27.960	0.124	0.124	0.000	0.000	0.000	0.000
204	A	238	LEU	0	-0.001	0.014	32.839	0.307	0.307	0.000	0.000	0.000	0.000
205	A	239	ALA	0	-0.014	-0.019	36.317	-0.054	-0.054	0.000	0.000	0.000	0.000
206	A	240	GLU	-1	-0.851	-0.920	39.335	-6.770	-6.770	0.000	0.000	0.000	0.000
207	A	241	GLY	0	-0.036	-0.020	43.164	-0.028	-0.028	0.000	0.000	0.000	0.000
208	A	242	ARG	1	0.789	0.906	35.186	8.470	8.470	0.000	0.000	0.000	0.000
209	A	243	THR	0	0.003	0.006	40.853	-0.024	-0.024	0.000	0.000	0.000	0.000
210	A	244	PHE	0	-0.032	-0.017	34.930	-0.045	-0.045	0.000	0.000	0.000	0.000
211	A	245	LEU	0	-0.054	-0.041	39.414	0.142	0.142	0.000	0.000	0.000	0.000
212	A	246	LEU	0	-0.022	-0.005	34.611	0.104	0.104	0.000	0.000	0.000	0.000
213	A	247	GLY	0	0.035	0.029	37.918	-0.058	-0.058	0.000	0.000	0.000	0.000
214	A	248	PHE	0	0.013	-0.011	37.248	-0.201	-0.201	0.000	0.000	0.000	0.000
215	A	249	GLU	-1	-0.927	-0.960	35.945	-8.167	-8.167	0.000	0.000	0.000	0.000
216	A	250	ARG	1	0.714	0.838	32.865	8.964	8.964	0.000	0.000	0.000	0.000
217	A	251	GLY	0	0.024	0.029	34.023	-0.167	-0.167	0.000	0.000	0.000	0.000
218	A	252	PRO	0	-0.023	-0.024	34.181	0.253	0.253	0.000	0.000	0.000	0.000
219	A	253	ILE	0	-0.028	-0.025	28.148	0.090	0.090	0.000	0.000	0.000	0.000
220	A	254	PRO	0	-0.013	0.001	27.315	0.063	0.063	0.000	0.000	0.000	0.000
221	A	255	ILE	0	-0.027	0.011	23.136	-0.182	-0.182	0.000	0.000	0.000	0.000
222	A	256	LEU	0	-0.003	-0.012	20.129	-0.626	-0.626	0.000	0.000	0.000	0.000
223	A	257	SER	0	-0.017	-0.020	22.600	0.553	0.553	0.000	0.000	0.000	0.000
224	A	258	GLY	0	0.022	0.013	21.724	-0.488	-0.488	0.000	0.000	0.000	0.000
225	A	259	ALA	0	0.030	0.024	19.934	0.499	0.499	0.000	0.000	0.000	0.000
226	A	260	ASP	-1	-0.848	-0.921	20.820	-12.130	-12.130	0.000	0.000	0.000	0.000
227	A	261	ASP	-1	-0.924	-0.956	17.115	-15.525	-15.525	0.000	0.000	0.000	0.000
228	A	262	ASP	-1	-0.833	-0.918	14.978	-19.323	-19.323	0.000	0.000	0.000	0.000
229	A	263	PRO	0	-0.025	0.004	16.107	0.537	0.537	0.000	0.000	0.000	0.000
230	A	264	PHE	0	-0.051	-0.046	17.245	-0.622	-0.622	0.000	0.000	0.000	0.000
231	A	265	ILE	0	-0.026	-0.027	17.690	0.569	0.569	0.000	0.000	0.000	0.000
232	A	266	VAL	0	-0.070	-0.023	20.525	-0.141	-0.141	0.000	0.000	0.000	0.000
233	A	267	PHE	0	0.040	-0.014	22.015	0.331	0.331	0.000	0.000	0.000	0.000
234	A	268	ASP	-1	-0.826	-0.932	23.587	-11.420	-11.420	0.000	0.000	0.000	0.000
235	A	269	GLN	0	-0.038	-0.024	23.477	-0.154	-0.154	0.000	0.000	0.000	0.000
236	A	270	ASP	-1	-0.897	-0.938	26.190	-9.421	-9.421	0.000	0.000	0.000	0.000
237	A	271	LEU	0	-0.025	-0.001	28.787	0.462	0.462	0.000	0.000	0.000	0.000
238	A	272	MET	0	-0.041	0.010	26.836	0.192	0.192	0.000	0.000	0.000	0.000
239	A	273	ARG	1	0.811	0.898	30.577	9.207	9.207	0.000	0.000	0.000	0.000
240	A	274	GLY	0	0.042	0.029	32.964	0.045	0.045	0.000	0.000	0.000	0.000
241	A	275	ILE	0	-0.044	-0.030	33.629	0.215	0.215	0.000	0.000	0.000	0.000
242	A	276	SER	0	-0.012	-0.013	36.180	0.229	0.229	0.000	0.000	0.000	0.000
243	A	277	ALA	0	0.046	0.034	35.769	-0.204	-0.204	0.000	0.000	0.000	0.000
244	A	278	PRO	0	0.079	0.030	34.286	-0.211	-0.211	0.000	0.000	0.000	0.000
245	A	279	ALA	0	0.031	0.027	31.740	-0.317	-0.317	0.000	0.000	0.000	0.000
246	A	280	GLN	0	-0.005	-0.004	30.953	-0.202	-0.202	0.000	0.000	0.000	0.000
247	A	281	GLU	-1	-0.934	-0.979	31.034	-8.805	-8.805	0.000	0.000	0.000	0.000
248	A	282	LEU	0	-0.021	0.003	26.461	-0.316	-0.316	0.000	0.000	0.000	0.000
249	A	283	GLN	0	0.013	-0.006	26.699	-0.223	-0.223	0.000	0.000	0.000	0.000
250	A	284	GLN	0	0.003	-0.022	26.240	-0.567	-0.567	0.000	0.000	0.000	0.000
251	A	285	THR	0	-0.061	-0.017	24.281	-0.196	-0.196	0.000	0.000	0.000	0.000
252	A	286	VAL	0	0.020	0.018	21.107	-0.516	-0.516	0.000	0.000	0.000	0.000
253	A	287	ILE	0	-0.006	0.007	21.260	-0.634	-0.634	0.000	0.000	0.000	0.000
254	A	288	ARG	1	0.893	0.937	21.964	10.297	10.297	0.000	0.000	0.000	0.000
255	A	289	ALA	0	0.027	0.020	18.870	-0.350	-0.350	0.000	0.000	0.000	0.000
256	A	290	TYR	0	0.032	0.020	16.597	-1.204	-1.204	0.000	0.000	0.000	0.000
257	A	291	TYR	0	-0.068	-0.053	17.251	-0.562	-0.562	0.000	0.000	0.000	0.000
258	A	292	ALA	0	-0.067	-0.011	17.895	-0.088	-0.088	0.000	0.000	0.000	0.000
259	A	293	GLU	-1	-0.907	-0.957	13.441	-18.789	-18.789	0.000	0.000	0.000	0.000
260	A	294	ARG	1	0.741	0.883	12.421	13.567	13.567	0.000	0.000	0.000	0.000
261	A	295	VAL	0	0.016	0.018	7.790	-0.516	-0.516	0.000	0.000	0.000	0.000
262	A	296	SER	0	-0.014	-0.028	9.920	1.035	1.035	0.000	0.000	0.000	0.000
263	A	297	HIS	0	-0.043	-0.036	8.904	-2.873	-2.873	0.000	0.000	0.000	0.000
264	A	298	CYS	0	-0.035	0.003	10.817	1.776	1.776	0.000	0.000	0.000	0.000
265	A	299	LEU	0	-0.033	-0.011	12.170	-0.819	-0.819	0.000	0.000	0.000	0.000
266	A	300	ALA	0	0.042	0.015	13.558	1.542	1.542	0.000	0.000	0.000	0.000
267	A	301	PRO	0	0.000	-0.027	15.155	-0.530	-0.530	0.000	0.000	0.000	0.000
268	A	302	GLY	0	0.039	0.034	16.242	-0.309	-0.309	0.000	0.000	0.000	0.000
269	A	303	GLU	-1	-0.815	-0.879	10.235	-27.620	-27.620	0.000	0.000	0.000	0.000
270	A	304	MET	0	-0.032	-0.014	11.967	2.063	2.063	0.000	0.000	0.000	0.000
271	A	305	LEU	0	-0.027	0.002	9.567	-2.272	-2.272	0.000	0.000	0.000	0.000
272	A	306	LEU	0	0.008	0.015	10.913	2.001	2.001	0.000	0.000	0.000	0.000
273	A	307	ILE	0	0.016	-0.010	10.923	-2.016	-2.016	0.000	0.000	0.000	0.000
274	A	308	ASP	-1	-0.714	-0.823	12.782	-16.974	-16.974	0.000	0.000	0.000	0.000
275	A	309	ASN	0	-0.076	-0.055	14.588	-0.325	-0.325	0.000	0.000	0.000	0.000
276	A	310	ARG	1	0.819	0.894	16.782	16.792	16.792	0.000	0.000	0.000	0.000
277	A	311	ARG	1	0.853	0.919	13.636	18.563	18.563	0.000	0.000	0.000	0.000
278	A	312	ALA	0	-0.063	-0.028	12.692	-0.824	-0.824	0.000	0.000	0.000	0.000
279	A	313	VAL	0	-0.023	0.014	14.813	0.790	0.790	0.000	0.000	0.000	0.000
280	A	314	HIS	1	0.883	0.920	15.362	14.212	14.212	0.000	0.000	0.000	0.000
281	A	315	GLY	0	0.081	0.057	16.683	0.877	0.877	0.000	0.000	0.000	0.000
282	A	316	ARG	1	0.767	0.873	17.221	11.856	11.856	0.000	0.000	0.000	0.000
283	A	317	SER	0	0.044	0.029	18.542	0.594	0.594	0.000	0.000	0.000	0.000
284	A	318	ILE	0	0.015	0.031	20.237	0.177	0.177	0.000	0.000	0.000	0.000
285	A	319	PHE	0	-0.067	-0.039	22.158	-0.328	-0.328	0.000	0.000	0.000	0.000
286	A	320	ALA	0	-0.022	-0.020	24.147	0.406	0.406	0.000	0.000	0.000	0.000
287	A	321	PRO	0	-0.011	0.008	26.774	0.004	0.004	0.000	0.000	0.000	0.000
288	A	322	ARG	1	0.907	0.941	28.300	10.395	10.395	0.000	0.000	0.000	0.000
289	A	323	PHE	0	-0.047	-0.030	31.013	0.341	0.341	0.000	0.000	0.000	0.000
290	A	324	ASP	-1	-0.856	-0.930	30.874	-9.754	-9.754	0.000	0.000	0.000	0.000
291	A	325	GLY	0	-0.006	0.009	31.388	0.126	0.126	0.000	0.000	0.000	0.000
292	A	326	ALA	0	-0.039	-0.028	27.909	-0.230	-0.230	0.000	0.000	0.000	0.000
293	A	327	ASP	-1	-0.784	-0.879	26.205	-11.061	-11.061	0.000	0.000	0.000	0.000
294	A	328	ARG	1	0.916	0.979	17.346	15.140	15.140	0.000	0.000	0.000	0.000
295	A	329	PHE	0	0.015	-0.013	22.228	0.460	0.460	0.000	0.000	0.000	0.000
296	A	330	LEU	0	-0.015	-0.005	17.553	-0.683	-0.683	0.000	0.000	0.000	0.000
297	A	331	SER	0	-0.002	-0.005	20.427	0.998	0.998	0.000	0.000	0.000	0.000
298	A	332	ARG	1	0.848	0.927	20.085	11.852	11.852	0.000	0.000	0.000	0.000
299	A	333	SER	0	0.010	0.012	20.408	0.525	0.525	0.000	0.000	0.000	0.000
300	A	334	PHE	0	0.030	0.009	20.378	-0.636	-0.636	0.000	0.000	0.000	0.000
301	A	335	ILE	0	-0.022	0.011	17.724	0.363	0.363	0.000	0.000	0.000	0.000
302	A	336	VAL	0	0.011	0.009	21.461	-0.142	-0.142	0.000	0.000	0.000	0.000
303	A	337	ALA	0	0.019	0.007	21.755	-0.091	-0.091	0.000	0.000	0.000	0.000
304	A	338	ASP	-1	-0.809	-0.914	23.316	-10.100	-10.100	0.000	0.000	0.000	0.000
305	A	339	GLY	0	0.026	0.014	27.169	0.046	0.046	0.000	0.000	0.000	0.000
306	A	340	SER	0	-0.058	-0.032	29.403	0.464	0.464	0.000	0.000	0.000	0.000
307	A	341	ARG	1	0.886	0.944	27.657	10.991	10.991	0.000	0.000	0.000	0.000
308	A	342	SER	0	0.074	0.044	30.026	0.198	0.198	0.000	0.000	0.000	0.000
309	A	343	ARG	1	0.905	0.947	32.578	8.330	8.330	0.000	0.000	0.000	0.000
310	A	344	HIS	0	-0.009	0.000	34.152	0.221	0.221	0.000	0.000	0.000	0.000
311	A	345	ALA	0	0.033	0.022	34.525	0.197	0.197	0.000	0.000	0.000	0.000
312	A	346	ARG	1	0.824	0.920	31.335	9.567	9.567	0.000	0.000	0.000	0.000
313	A	347	SER	0	0.027	0.010	35.972	0.130	0.130	0.000	0.000	0.000	0.000
314	A	348	SER	0	-0.028	-0.031	37.182	-0.215	-0.215	0.000	0.000	0.000	0.000
315	A	349	PHE	0	-0.013	-0.012	35.906	0.107	0.107	0.000	0.000	0.000	0.000
316	A	350	GLY	0	0.055	0.055	35.264	-0.089	-0.089	0.000	0.000	0.000	0.000
317	A	351	ARG	1	0.780	0.857	26.938	10.881	10.881	0.000	0.000	0.000	0.000
318	A	352	VAL	0	0.006	0.014	30.467	-0.275	-0.275	0.000	0.000	0.000	0.000
319	A	353	VAL	0	-0.029	-0.017	30.399	0.307	0.307	0.000	0.000	0.000	0.000
320	A	354	SER	0	-0.023	-0.030	33.193	0.057	0.057	0.000	0.000	0.000	0.000
321	A	355	ALA	0	0.016	-0.013	34.927	-0.068	-0.068	0.000	0.000	0.000	0.000
322	A	356	ARG	1	0.984	0.996	35.771	7.425	7.425	0.000	0.000	0.000	0.000
323	A	357	PHE	0	-0.036	-0.024	35.537	0.184	0.184	0.000	0.000	0.000	0.000
324	A	358	SER	-1	-0.749	-0.801	31.612	-9.475	-9.475	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:35:VAL)