FMO DATABASE

FMODB ID: 3ZYQL

Calculation Name: 6VBZ-A-Xray547

Preferred Name:

Target Type:

Ligand Name: manganese (ii) ion

Ligand 3-letter code: MN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6VBZ

Chain ID: A

ChEMBL ID:

UniProt ID:

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	256
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3421265.401873
FMO2-HF: Nuclear repulsion	3319300.757096
FMO2-HF: Total energy	-101964.644777
FMO2-MP2: Total energy	-102262.033905

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:183:VAL)

Summations of interaction energy for fragment #1(A:183: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.
-28.37	-21.958	3.805	-2.87	-7.344	-0.023

Interaction energy analysis for fragmet #1(A:183:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.844 / q_NPA : 0.916

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	185	GLU	-1	-0.893	-0.946	2.820	-42.376	-39.093	0.340	-1.589	-2.034	-0.013
4	A	186	ILE	0	-0.056	-0.028	5.065	2.626	2.705	-0.001	-0.007	-0.070	0.000
54	A	236	PHE	0	-0.025	-0.008	4.793	-1.963	-1.874	-0.001	-0.002	-0.086	0.000
58	A	240	ILE	0	-0.020	-0.020	2.277	-3.410	-2.527	0.961	-0.355	-1.488	-0.003
59	A	241	LYS	1	0.797	0.886	4.947	27.322	27.451	-0.001	-0.005	-0.122	0.000
62	A	244	LYS	1	0.915	0.956	3.841	39.545	39.789	0.001	-0.037	-0.208	0.000
72	A	254	ILE	0	-0.008	-0.005	3.261	-0.421	-0.053	0.041	-0.085	-0.324	0.000
74	A	256	GLY	0	-0.029	-0.025	2.800	-2.969	-2.716	0.199	-0.174	-0.277	0.000
75	A	257	ILE	0	-0.031	-0.007	2.381	1.208	2.295	2.267	-0.611	-2.744	-0.007
76	A	258	CYS	0	-0.018	-0.005	4.554	0.832	0.829	-0.001	-0.005	0.009	0.000
5	A	187	PRO	0	0.067	0.040	8.120	0.108	0.108	0.000	0.000	0.000	0.000
6	A	188	LYS	1	0.905	0.933	11.688	17.225	17.225	0.000	0.000	0.000	0.000
7	A	189	GLU	-1	-0.905	-0.958	13.570	-17.984	-17.984	0.000	0.000	0.000	0.000
8	A	190	ASP	-1	-0.824	-0.900	12.461	-20.467	-20.467	0.000	0.000	0.000	0.000
9	A	191	LEU	0	-0.086	-0.056	9.941	0.023	0.023	0.000	0.000	0.000	0.000
10	A	192	GLY	0	0.034	0.037	14.294	0.584	0.584	0.000	0.000	0.000	0.000
11	A	193	TYR	0	-0.003	0.005	18.005	-0.246	-0.246	0.000	0.000	0.000	0.000
12	A	194	PRO	0	0.023	0.003	20.540	0.334	0.334	0.000	0.000	0.000	0.000
13	A	195	TRP	0	-0.019	-0.033	13.557	-0.265	-0.265	0.000	0.000	0.000	0.000
14	A	196	THR	0	-0.030	-0.010	19.709	0.661	0.661	0.000	0.000	0.000	0.000
15	A	197	LYS	1	0.952	0.977	20.487	12.178	12.178	0.000	0.000	0.000	0.000
16	A	198	LEU	0	-0.024	-0.009	18.600	0.484	0.484	0.000	0.000	0.000	0.000
17	A	199	LYS	1	0.973	0.989	19.680	13.517	13.517	0.000	0.000	0.000	0.000
18	A	200	THR	0	0.005	0.001	19.851	-0.599	-0.599	0.000	0.000	0.000	0.000
19	A	201	ASN	0	-0.044	-0.015	16.727	1.089	1.089	0.000	0.000	0.000	0.000
20	A	202	LYS	1	1.002	0.986	20.183	12.012	12.012	0.000	0.000	0.000	0.000
21	A	203	LEU	0	0.057	0.029	15.584	0.033	0.033	0.000	0.000	0.000	0.000
22	A	204	SER	0	0.018	0.003	13.960	-0.665	-0.665	0.000	0.000	0.000	0.000
23	A	205	THR	0	-0.040	-0.023	15.983	1.281	1.281	0.000	0.000	0.000	0.000
24	A	206	ILE	0	-0.005	-0.003	15.056	-1.083	-1.083	0.000	0.000	0.000	0.000
25	A	207	TYR	0	0.044	0.005	15.821	1.432	1.432	0.000	0.000	0.000	0.000
26	A	208	ARG	1	0.928	0.981	16.167	12.044	12.044	0.000	0.000	0.000	0.000
27	A	209	GLY	0	0.025	0.006	15.989	0.572	0.572	0.000	0.000	0.000	0.000
28	A	210	GLU	-1	-0.887	-0.940	16.706	-13.655	-13.655	0.000	0.000	0.000	0.000
29	A	211	TYR	0	0.005	-0.009	10.242	-1.972	-1.972	0.000	0.000	0.000	0.000
30	A	212	TYR	0	-0.062	-0.040	12.791	0.882	0.882	0.000	0.000	0.000	0.000
31	A	213	LYS	1	0.918	0.962	16.557	13.308	13.308	0.000	0.000	0.000	0.000
32	A	214	SER	0	0.010	0.029	16.181	0.811	0.811	0.000	0.000	0.000	0.000
33	A	215	PRO	0	-0.018	-0.018	16.505	-0.755	-0.755	0.000	0.000	0.000	0.000
34	A	216	VAL	0	-0.019	-0.005	12.164	-0.552	-0.552	0.000	0.000	0.000	0.000
35	A	217	THR	0	-0.026	-0.023	13.225	1.413	1.413	0.000	0.000	0.000	0.000
36	A	218	ILE	0	-0.005	0.001	11.088	-1.709	-1.709	0.000	0.000	0.000	0.000
37	A	219	LYS	1	0.796	0.879	10.333	21.957	21.957	0.000	0.000	0.000	0.000
38	A	220	VAL	0	0.037	0.018	10.600	-1.913	-1.913	0.000	0.000	0.000	0.000
39	A	221	PHE	0	-0.033	-0.029	9.827	1.146	1.146	0.000	0.000	0.000	0.000
40	A	222	ASN	0	0.028	0.016	12.868	-0.137	-0.137	0.000	0.000	0.000	0.000
41	A	223	ASN	0	-0.044	-0.020	16.034	0.999	0.999	0.000	0.000	0.000	0.000
42	A	224	PRO	0	0.021	0.019	17.885	0.664	0.664	0.000	0.000	0.000	0.000
43	A	225	LYS	1	0.907	0.961	21.053	11.507	11.507	0.000	0.000	0.000	0.000
44	A	226	ALA	0	-0.021	-0.008	21.483	0.446	0.446	0.000	0.000	0.000	0.000
45	A	227	GLU	-1	-0.885	-0.939	19.706	-12.961	-12.961	0.000	0.000	0.000	0.000
46	A	228	SER	0	0.021	0.012	19.983	-0.499	-0.499	0.000	0.000	0.000	0.000
47	A	229	VAL	0	0.074	0.014	14.825	-0.582	-0.582	0.000	0.000	0.000	0.000
48	A	230	GLY	0	0.016	0.011	14.705	-1.204	-1.204	0.000	0.000	0.000	0.000
49	A	231	ILE	0	0.050	0.030	14.665	-1.131	-1.131	0.000	0.000	0.000	0.000
50	A	232	VAL	0	0.004	0.022	12.707	-0.927	-0.927	0.000	0.000	0.000	0.000
51	A	233	ARG	1	0.824	0.903	6.570	28.507	28.507	0.000	0.000	0.000	0.000
52	A	234	LEU	0	0.008	0.017	9.847	-2.440	-2.440	0.000	0.000	0.000	0.000
53	A	235	THR	0	0.025	-0.004	11.006	-1.047	-1.047	0.000	0.000	0.000	0.000
55	A	237	ASN	0	0.020	0.000	6.207	-5.764	-5.764	0.000	0.000	0.000	0.000
56	A	238	GLU	-1	-0.783	-0.877	7.139	-29.922	-29.922	0.000	0.000	0.000	0.000
57	A	239	GLU	-1	-0.756	-0.832	8.475	-22.477	-22.477	0.000	0.000	0.000	0.000
60	A	242	THR	0	-0.005	-0.004	6.574	1.194	1.194	0.000	0.000	0.000	0.000
61	A	243	MET	0	0.003	-0.009	6.618	0.276	0.276	0.000	0.000	0.000	0.000
63	A	245	LYS	1	0.901	0.970	6.524	22.802	22.802	0.000	0.000	0.000	0.000
64	A	246	PHE	0	0.027	-0.008	9.960	1.622	1.622	0.000	0.000	0.000	0.000
65	A	247	ASP	-1	-0.936	-0.949	8.688	-24.132	-24.132	0.000	0.000	0.000	0.000
66	A	248	SER	0	-0.009	-0.019	10.761	1.377	1.377	0.000	0.000	0.000	0.000
67	A	249	PRO	0	0.008	-0.004	14.364	-0.221	-0.221	0.000	0.000	0.000	0.000
68	A	250	ASN	0	-0.027	-0.017	16.842	0.398	0.398	0.000	0.000	0.000	0.000
69	A	251	ILE	0	-0.001	0.023	11.921	0.524	0.524	0.000	0.000	0.000	0.000
70	A	252	LEU	0	-0.040	-0.013	11.882	-0.089	-0.089	0.000	0.000	0.000	0.000
71	A	253	ARG	1	0.985	0.990	9.572	20.168	20.168	0.000	0.000	0.000	0.000
73	A	255	PHE	0	-0.035	-0.030	6.544	-0.563	-0.563	0.000	0.000	0.000	0.000
77	A	259	ILE	0	0.012	0.004	5.687	0.264	0.264	0.000	0.000	0.000	0.000
78	A	260	ASP	-1	-0.752	-0.837	9.152	-16.768	-16.768	0.000	0.000	0.000	0.000
79	A	261	GLN	0	0.024	-0.008	11.495	2.145	2.145	0.000	0.000	0.000	0.000
80	A	262	THR	0	-0.054	-0.050	14.974	1.190	1.190	0.000	0.000	0.000	0.000
81	A	263	VAL	0	0.008	0.021	16.724	0.945	0.945	0.000	0.000	0.000	0.000
82	A	264	LYS	1	0.865	0.937	16.135	16.244	16.244	0.000	0.000	0.000	0.000
83	A	265	PRO	0	0.016	-0.007	15.625	0.724	0.724	0.000	0.000	0.000	0.000
84	A	266	PRO	0	-0.016	-0.009	12.183	0.164	0.164	0.000	0.000	0.000	0.000
85	A	267	GLU	-1	-0.890	-0.943	12.913	-17.668	-17.668	0.000	0.000	0.000	0.000
86	A	268	PHE	0	0.018	0.010	6.568	-1.242	-1.242	0.000	0.000	0.000	0.000
87	A	269	SER	0	0.005	0.000	8.448	2.514	2.514	0.000	0.000	0.000	0.000
88	A	270	ILE	0	-0.010	-0.002	5.231	-3.940	-3.940	0.000	0.000	0.000	0.000
89	A	271	VAL	0	0.003	0.012	6.480	3.316	3.316	0.000	0.000	0.000	0.000
90	A	272	MET	0	0.016	0.000	7.541	-2.487	-2.487	0.000	0.000	0.000	0.000
91	A	273	GLU	-1	-0.770	-0.876	10.165	-17.082	-17.082	0.000	0.000	0.000	0.000
92	A	274	TYR	0	0.028	0.023	13.324	0.304	0.304	0.000	0.000	0.000	0.000
93	A	275	CYS	0	-0.036	-0.008	16.476	0.309	0.309	0.000	0.000	0.000	0.000
94	A	276	GLU	-1	-0.895	-0.963	18.985	-11.948	-11.948	0.000	0.000	0.000	0.000
95	A	277	LEU	0	-0.050	-0.011	22.224	0.509	0.509	0.000	0.000	0.000	0.000
96	A	278	GLY	0	0.061	0.040	22.020	0.475	0.475	0.000	0.000	0.000	0.000
97	A	279	THR	0	-0.030	-0.034	21.006	-0.273	-0.273	0.000	0.000	0.000	0.000
98	A	280	LEU	0	0.008	-0.001	22.665	0.375	0.375	0.000	0.000	0.000	0.000
99	A	281	ARG	1	0.784	0.848	24.945	9.791	9.791	0.000	0.000	0.000	0.000
100	A	282	GLU	-1	-0.866	-0.937	23.968	-11.530	-11.530	0.000	0.000	0.000	0.000
101	A	283	LEU	0	-0.039	-0.019	26.504	0.307	0.307	0.000	0.000	0.000	0.000
102	A	284	LEU	0	0.013	0.013	28.208	0.317	0.317	0.000	0.000	0.000	0.000
103	A	285	ASP	-1	-0.809	-0.862	30.480	-8.773	-8.773	0.000	0.000	0.000	0.000
104	A	286	ARG	1	0.831	0.918	26.653	10.587	10.587	0.000	0.000	0.000	0.000
105	A	287	ASP	-1	-0.872	-0.950	32.075	-8.583	-8.583	0.000	0.000	0.000	0.000
106	A	288	LYS	1	0.789	0.885	33.682	8.391	8.391	0.000	0.000	0.000	0.000
107	A	289	ASP	-1	-0.881	-0.930	36.552	-7.511	-7.511	0.000	0.000	0.000	0.000
108	A	290	LEU	0	-0.082	-0.027	31.312	-0.011	-0.011	0.000	0.000	0.000	0.000
109	A	291	THR	0	0.058	0.022	35.175	0.050	0.050	0.000	0.000	0.000	0.000
110	A	292	MET	0	0.049	0.037	35.249	-0.363	-0.363	0.000	0.000	0.000	0.000
111	A	293	SER	0	0.019	0.017	35.260	-0.134	-0.134	0.000	0.000	0.000	0.000
112	A	294	VAL	0	-0.010	0.004	30.358	-0.287	-0.287	0.000	0.000	0.000	0.000
113	A	295	ARG	1	0.885	0.935	30.595	8.037	8.037	0.000	0.000	0.000	0.000
114	A	296	SER	0	0.050	0.007	30.985	-0.221	-0.221	0.000	0.000	0.000	0.000
115	A	297	LEU	0	-0.044	-0.018	28.232	-0.320	-0.320	0.000	0.000	0.000	0.000
116	A	298	LEU	0	-0.038	-0.025	26.173	-0.494	-0.494	0.000	0.000	0.000	0.000
117	A	299	VAL	0	0.043	0.020	26.165	-0.464	-0.464	0.000	0.000	0.000	0.000
118	A	300	LEU	0	0.015	0.013	26.953	-0.404	-0.404	0.000	0.000	0.000	0.000
119	A	301	ARG	1	0.798	0.884	22.767	10.900	10.900	0.000	0.000	0.000	0.000
120	A	302	ALA	0	0.029	0.009	22.168	-0.626	-0.626	0.000	0.000	0.000	0.000
121	A	303	ALA	0	0.024	0.013	22.739	-0.421	-0.421	0.000	0.000	0.000	0.000
122	A	304	ARG	1	0.927	0.971	21.175	11.480	11.480	0.000	0.000	0.000	0.000
123	A	305	GLY	0	0.017	0.013	18.478	-0.552	-0.552	0.000	0.000	0.000	0.000
124	A	306	LEU	0	0.018	0.002	18.848	-0.637	-0.637	0.000	0.000	0.000	0.000
125	A	307	TYR	0	-0.004	0.003	21.233	-0.411	-0.411	0.000	0.000	0.000	0.000
126	A	308	ARG	1	0.813	0.919	13.739	18.478	18.478	0.000	0.000	0.000	0.000
127	A	309	LEU	0	-0.022	-0.002	15.513	-0.793	-0.793	0.000	0.000	0.000	0.000
128	A	310	HIS	0	0.002	-0.025	18.634	0.328	0.328	0.000	0.000	0.000	0.000
129	A	311	HIS	0	0.024	0.026	21.580	0.585	0.585	0.000	0.000	0.000	0.000
130	A	312	SER	0	-0.118	-0.064	17.779	-0.574	-0.574	0.000	0.000	0.000	0.000
131	A	313	GLY	0	0.007	0.009	19.342	-0.537	-0.537	0.000	0.000	0.000	0.000
132	A	314	THR	0	-0.086	-0.035	16.436	-0.388	-0.388	0.000	0.000	0.000	0.000
133	A	315	LEU	0	-0.012	-0.003	19.628	0.275	0.275	0.000	0.000	0.000	0.000
134	A	316	HIS	0	-0.057	-0.048	17.186	-0.412	-0.412	0.000	0.000	0.000	0.000
135	A	317	GLY	0	-0.040	-0.016	18.482	-0.532	-0.532	0.000	0.000	0.000	0.000
136	A	318	ASN	0	-0.064	-0.045	20.646	1.061	1.061	0.000	0.000	0.000	0.000
137	A	319	ILE	0	-0.007	0.014	21.055	-0.275	-0.275	0.000	0.000	0.000	0.000
138	A	320	SER	0	0.073	0.026	22.931	0.558	0.558	0.000	0.000	0.000	0.000
139	A	321	SER	0	-0.028	-0.048	23.646	-0.517	-0.517	0.000	0.000	0.000	0.000
140	A	322	SER	0	-0.041	-0.034	22.597	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	323	SER	0	-0.044	-0.017	19.426	-0.354	-0.354	0.000	0.000	0.000	0.000
142	A	324	PHE	0	0.013	0.013	18.579	-0.804	-0.804	0.000	0.000	0.000	0.000
143	A	325	LEU	0	-0.005	-0.001	16.038	0.323	0.323	0.000	0.000	0.000	0.000
144	A	326	VAL	0	0.001	-0.003	19.955	0.000	0.000	0.000	0.000	0.000	0.000
145	A	327	ALA	0	0.030	0.013	19.035	-0.027	-0.027	0.000	0.000	0.000	0.000
146	A	328	GLY	0	0.070	0.047	21.189	0.501	0.501	0.000	0.000	0.000	0.000
147	A	329	GLY	0	-0.026	-0.025	23.474	-0.211	-0.211	0.000	0.000	0.000	0.000
148	A	330	TYR	0	0.031	0.019	25.488	0.088	0.088	0.000	0.000	0.000	0.000
149	A	331	GLN	0	0.003	0.009	20.491	-0.033	-0.033	0.000	0.000	0.000	0.000
150	A	332	VAL	0	0.022	0.025	20.919	-0.389	-0.389	0.000	0.000	0.000	0.000
151	A	333	LYS	1	0.787	0.895	15.298	16.355	16.355	0.000	0.000	0.000	0.000
152	A	334	LEU	0	-0.012	0.007	17.013	0.371	0.371	0.000	0.000	0.000	0.000
153	A	335	ALA	0	-0.006	-0.009	14.194	-1.285	-1.285	0.000	0.000	0.000	0.000
154	A	336	GLY	0	0.024	0.013	15.014	0.489	0.489	0.000	0.000	0.000	0.000
155	A	337	PHE	0	0.012	0.002	11.577	0.159	0.159	0.000	0.000	0.000	0.000
156	A	338	GLU	-1	-0.897	-0.930	14.174	-14.594	-14.594	0.000	0.000	0.000	0.000
157	A	339	LEU	0	-0.087	-0.050	13.705	-0.847	-0.847	0.000	0.000	0.000	0.000
158	A	340	SER	-1	-0.910	-0.943	16.949	-13.203	-13.203	0.000	0.000	0.000	0.000
159	A	357	ARG	1	0.823	0.890	30.613	9.106	9.106	0.000	0.000	0.000	0.000
160	A	358	PHE	0	0.060	0.025	29.652	0.235	0.235	0.000	0.000	0.000	0.000
161	A	359	SER	0	0.019	0.021	32.133	-0.372	-0.372	0.000	0.000	0.000	0.000
162	A	360	SER	0	0.025	0.006	28.728	0.115	0.115	0.000	0.000	0.000	0.000
163	A	361	THR	0	0.002	-0.011	30.469	-0.184	-0.184	0.000	0.000	0.000	0.000
164	A	362	ALA	0	0.007	0.008	32.368	0.092	0.092	0.000	0.000	0.000	0.000
165	A	363	TYR	0	-0.050	-0.063	28.333	-0.051	-0.051	0.000	0.000	0.000	0.000
166	A	364	VAL	0	-0.042	-0.002	30.005	-0.251	-0.251	0.000	0.000	0.000	0.000
167	A	365	SER	0	-0.007	-0.024	31.964	0.163	0.163	0.000	0.000	0.000	0.000
168	A	366	PRO	0	0.039	0.009	34.178	0.001	0.001	0.000	0.000	0.000	0.000
169	A	367	GLU	-1	-0.677	-0.794	33.884	-8.771	-8.771	0.000	0.000	0.000	0.000
170	A	368	ARG	1	0.810	0.889	29.580	9.746	9.746	0.000	0.000	0.000	0.000
171	A	369	LEU	0	-0.029	0.007	34.708	-0.082	-0.082	0.000	0.000	0.000	0.000
172	A	370	GLN	0	-0.008	-0.003	37.171	0.158	0.158	0.000	0.000	0.000	0.000
173	A	371	ASP	-1	-0.788	-0.885	38.044	-7.927	-7.927	0.000	0.000	0.000	0.000
174	A	372	PRO	0	-0.047	-0.028	35.869	-0.265	-0.265	0.000	0.000	0.000	0.000
175	A	373	PHE	0	-0.057	-0.030	34.895	-0.255	-0.255	0.000	0.000	0.000	0.000
176	A	374	CYS	0	-0.019	0.006	34.524	-0.181	-0.181	0.000	0.000	0.000	0.000
177	A	375	LYS	1	0.933	0.973	25.915	11.095	11.095	0.000	0.000	0.000	0.000
178	A	376	TYR	0	-0.075	-0.070	23.675	0.292	0.292	0.000	0.000	0.000	0.000
179	A	377	ASP	-1	-0.792	-0.900	27.067	-10.366	-10.366	0.000	0.000	0.000	0.000
180	A	378	THR	0	0.037	-0.004	25.984	-0.031	-0.031	0.000	0.000	0.000	0.000
181	A	379	LYS	1	0.850	0.925	27.417	9.430	9.430	0.000	0.000	0.000	0.000
182	A	380	ALA	0	0.037	0.033	28.831	0.208	0.208	0.000	0.000	0.000	0.000
183	A	381	GLU	-1	-0.711	-0.800	22.392	-13.268	-13.268	0.000	0.000	0.000	0.000
184	A	382	ILE	0	-0.020	-0.023	26.767	-0.090	-0.090	0.000	0.000	0.000	0.000
185	A	383	TYR	0	0.025	0.032	28.855	0.225	0.225	0.000	0.000	0.000	0.000
186	A	384	SER	0	-0.040	-0.035	26.880	0.055	0.055	0.000	0.000	0.000	0.000
187	A	385	PHE	0	-0.008	-0.022	25.204	-0.046	-0.046	0.000	0.000	0.000	0.000
188	A	386	GLY	0	0.044	0.010	27.756	0.093	0.093	0.000	0.000	0.000	0.000
189	A	387	ILE	0	-0.046	-0.007	30.733	0.255	0.255	0.000	0.000	0.000	0.000
190	A	388	VAL	0	-0.010	-0.003	25.827	0.091	0.091	0.000	0.000	0.000	0.000
191	A	389	LEU	0	-0.023	-0.015	28.845	0.072	0.072	0.000	0.000	0.000	0.000
192	A	390	TRP	0	0.008	-0.007	31.045	0.120	0.120	0.000	0.000	0.000	0.000
193	A	391	GLU	-1	-0.738	-0.802	29.492	-9.814	-9.814	0.000	0.000	0.000	0.000
194	A	392	ILE	0	-0.045	-0.018	27.343	0.087	0.087	0.000	0.000	0.000	0.000
195	A	393	ALA	0	0.005	0.007	31.542	0.164	0.164	0.000	0.000	0.000	0.000
196	A	394	THR	0	-0.003	-0.016	35.096	0.188	0.188	0.000	0.000	0.000	0.000
197	A	395	GLY	0	-0.011	0.006	33.843	0.154	0.154	0.000	0.000	0.000	0.000
198	A	396	LYS	1	0.874	0.946	34.922	7.452	7.452	0.000	0.000	0.000	0.000
199	A	397	ILE	0	-0.006	0.004	32.493	-0.332	-0.332	0.000	0.000	0.000	0.000
200	A	398	PRO	0	-0.010	-0.009	31.872	0.252	0.252	0.000	0.000	0.000	0.000
201	A	399	PHE	0	0.020	0.002	35.164	-0.037	-0.037	0.000	0.000	0.000	0.000
202	A	400	GLU	-1	-0.928	-0.962	37.861	-7.752	-7.752	0.000	0.000	0.000	0.000
203	A	401	GLY	0	-0.011	-0.008	38.795	0.198	0.198	0.000	0.000	0.000	0.000
204	A	402	CYS	0	-0.079	-0.012	39.448	0.255	0.255	0.000	0.000	0.000	0.000
205	A	403	ASP	-1	-0.825	-0.918	38.116	-7.590	-7.590	0.000	0.000	0.000	0.000
206	A	404	SER	0	0.016	-0.017	35.632	-0.033	-0.033	0.000	0.000	0.000	0.000
207	A	405	GLU	-1	-0.927	-0.939	37.860	-6.903	-6.903	0.000	0.000	0.000	0.000
208	A	406	LYS	1	0.944	0.956	41.483	6.905	6.905	0.000	0.000	0.000	0.000
209	A	407	ILE	0	-0.047	-0.033	35.990	0.032	0.032	0.000	0.000	0.000	0.000
210	A	408	TYR	0	0.015	0.005	39.632	-0.090	-0.090	0.000	0.000	0.000	0.000
211	A	409	GLU	-1	-0.913	-0.945	40.616	-6.459	-6.459	0.000	0.000	0.000	0.000
212	A	410	LEU	0	-0.042	-0.027	41.829	0.055	0.055	0.000	0.000	0.000	0.000
213	A	411	VAL	0	-0.015	-0.005	37.249	0.044	0.044	0.000	0.000	0.000	0.000
214	A	412	ALA	0	-0.021	-0.015	40.606	-0.036	-0.036	0.000	0.000	0.000	0.000
215	A	413	GLU	-1	-0.915	-0.956	41.936	-6.514	-6.514	0.000	0.000	0.000	0.000
216	A	414	ASN	0	-0.089	-0.056	45.490	0.058	0.058	0.000	0.000	0.000	0.000
217	A	415	LYS	1	0.891	0.967	42.789	6.807	6.807	0.000	0.000	0.000	0.000
218	A	416	LYS	1	0.898	0.951	43.255	6.763	6.763	0.000	0.000	0.000	0.000
219	A	417	GLN	0	0.010	0.002	39.231	-0.112	-0.112	0.000	0.000	0.000	0.000
220	A	418	GLU	-1	-0.809	-0.909	38.597	-7.463	-7.463	0.000	0.000	0.000	0.000
221	A	419	PRO	0	0.000	0.008	40.428	-0.122	-0.122	0.000	0.000	0.000	0.000
222	A	420	VAL	0	0.049	0.031	38.190	-0.165	-0.165	0.000	0.000	0.000	0.000
223	A	421	GLY	0	0.025	0.014	40.437	0.175	0.175	0.000	0.000	0.000	0.000
224	A	422	GLN	0	-0.023	-0.030	42.378	-0.077	-0.077	0.000	0.000	0.000	0.000
225	A	423	ASP	-1	-0.887	-0.943	40.819	-7.314	-7.314	0.000	0.000	0.000	0.000
226	A	424	CYS	0	-0.050	-0.019	38.790	-0.232	-0.232	0.000	0.000	0.000	0.000
227	A	425	PRO	0	0.008	0.000	37.329	0.146	0.146	0.000	0.000	0.000	0.000
228	A	426	GLU	-1	-0.833	-0.922	39.649	-7.117	-7.117	0.000	0.000	0.000	0.000
229	A	427	LEU	0	0.027	0.006	38.068	-0.058	-0.058	0.000	0.000	0.000	0.000
230	A	428	LEU	0	-0.022	-0.010	33.243	-0.232	-0.232	0.000	0.000	0.000	0.000
231	A	429	GLN	0	-0.006	-0.008	36.637	-0.122	-0.122	0.000	0.000	0.000	0.000
232	A	430	GLU	-1	-0.900	-0.944	39.075	-7.304	-7.304	0.000	0.000	0.000	0.000
233	A	431	ILE	0	0.010	0.014	32.695	-0.145	-0.145	0.000	0.000	0.000	0.000
234	A	432	ILE	0	-0.004	-0.006	34.177	-0.183	-0.183	0.000	0.000	0.000	0.000
235	A	433	ASN	0	0.008	0.006	35.809	-0.120	-0.120	0.000	0.000	0.000	0.000
236	A	434	GLU	-1	-0.755	-0.833	36.679	-8.158	-8.158	0.000	0.000	0.000	0.000
237	A	435	CYS	0	-0.078	-0.047	32.256	-0.164	-0.164	0.000	0.000	0.000	0.000
238	A	436	ARG	1	0.808	0.901	34.027	7.910	7.910	0.000	0.000	0.000	0.000
239	A	437	ALA	0	0.010	0.018	36.076	0.222	0.222	0.000	0.000	0.000	0.000
240	A	438	HIS	0	0.001	-0.005	37.603	-0.167	-0.167	0.000	0.000	0.000	0.000
241	A	439	GLU	-1	-0.876	-0.940	38.800	-7.487	-7.487	0.000	0.000	0.000	0.000
242	A	440	PRO	0	0.022	-0.002	34.708	-0.109	-0.109	0.000	0.000	0.000	0.000
243	A	441	SER	0	-0.034	-0.027	35.343	-0.222	-0.222	0.000	0.000	0.000	0.000
244	A	442	ASN	0	-0.015	-0.003	37.470	-0.015	-0.015	0.000	0.000	0.000	0.000
245	A	443	ARG	1	0.711	0.849	32.939	8.771	8.771	0.000	0.000	0.000	0.000
246	A	444	PRO	0	0.051	0.030	32.209	-0.085	-0.085	0.000	0.000	0.000	0.000
247	A	445	SER	0	-0.049	-0.056	28.752	-0.021	-0.021	0.000	0.000	0.000	0.000
248	A	446	ALA	0	0.064	0.016	24.996	0.147	0.147	0.000	0.000	0.000	0.000
249	A	447	ASP	-1	-0.804	-0.895	26.534	-11.326	-11.326	0.000	0.000	0.000	0.000
250	A	448	GLY	0	-0.011	0.003	28.079	0.183	0.183	0.000	0.000	0.000	0.000
251	A	449	ILE	0	-0.031	-0.014	28.767	0.269	0.269	0.000	0.000	0.000	0.000
252	A	450	LEU	0	-0.027	-0.035	24.455	0.089	0.089	0.000	0.000	0.000	0.000
253	A	451	GLU	-1	-0.945	-0.970	29.050	-9.414	-9.414	0.000	0.000	0.000	0.000
254	A	452	ARG	1	0.737	0.822	31.855	8.682	8.682	0.000	0.000	0.000	0.000
255	A	453	LEU	0	-0.074	-0.027	29.396	0.117	0.117	0.000	0.000	0.000	0.000
256	A	454	PRO	-1	-0.966	-0.959	31.096	-8.407	-8.407	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:183:VAL)