FMO DATABASE

FMODB ID: P4LJN

Calculation Name: 3V0F-B-Xray29

Preferred Name:

Target Type:

Ligand Name: phosphate ion

ligand 3-letter code: PO4

PDB ID: 3V0F

Chain ID: B

ChEMBL ID:

UniProt ID: Q4W8A1

Base Structure: X-ray

Registration Date: 2018-09-06

Reference:

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	Apo structure with with a 3 angstrom solvent shell.
Procedure	Auto-FMO protocol ver. 1.20180227

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	339
LigandResidueName
LigandFragmentNumber	0
LigandCharge	PO4=-2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-5156962.290423
FMO2-HF: Nuclear repulsion	5024811.26009
FMO2-HF: Total energy	-132151.030333
FMO2-MP2: Total energy	-132533.68199

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(B:250:ACE)

Summations of interaction energy for fragment #1(B:250:ACE)

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.
-1.877	-0.811	0.64	-0.588	-1.118	-0.004

Interaction energy analysis for fragmet #1(B:250:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.015 / q_NPA : -0.018

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	B	252	LYS	1	0.870	0.960	3.858	-0.003	1.273	-0.010	-0.657	-0.608	-0.001
4	B	253	ARG	1	0.907	0.965	5.257	0.495	0.495	0.000	0.000	0.000	0.000
5	B	254	ARG	1	0.845	0.931	5.055	-0.859	-0.859	0.000	0.000	0.000	0.000
6	B	255	TYR	0	-0.004	0.015	8.224	-0.106	-0.106	0.000	0.000	0.000	0.000
7	B	256	ARG	1	0.942	0.960	6.356	-0.406	-0.406	0.000	0.000	0.000	0.000
8	B	257	LYS	1	0.999	1.005	12.568	-0.063	-0.063	0.000	0.000	0.000	0.000
9	B	258	ASP	-1	-0.830	-0.915	16.334	0.089	0.089	0.000	0.000	0.000	0.000
10	B	259	GLY	0	0.021	0.016	18.202	-0.002	-0.002	0.000	0.000	0.000	0.000
11	B	260	PHE	0	-0.024	-0.005	15.548	0.013	0.013	0.000	0.000	0.000	0.000
12	B	261	ASP	-1	-0.810	-0.931	9.736	0.632	0.632	0.000	0.000	0.000	0.000
13	B	262	LEU	0	-0.061	-0.023	11.379	0.065	0.065	0.000	0.000	0.000	0.000
14	B	263	ASP	-1	-0.830	-0.917	8.132	0.422	0.422	0.000	0.000	0.000	0.000
15	B	264	LEU	0	-0.015	-0.013	9.419	-0.059	-0.059	0.000	0.000	0.000	0.000
16	B	265	THR	0	0.007	-0.001	10.643	-0.023	-0.023	0.000	0.000	0.000	0.000
17	B	266	TYR	0	0.009	-0.012	13.045	0.010	0.010	0.000	0.000	0.000	0.000
18	B	267	VAL	0	-0.032	-0.012	15.640	-0.031	-0.031	0.000	0.000	0.000	0.000
19	B	268	THR	0	0.036	0.012	17.350	-0.015	-0.015	0.000	0.000	0.000	0.000
20	B	269	ASP	-1	-0.865	-0.938	20.104	-0.028	-0.028	0.000	0.000	0.000	0.000
21	B	270	HIS	0	0.042	0.026	22.154	0.006	0.006	0.000	0.000	0.000	0.000
22	B	271	VAL	0	-0.029	0.001	20.026	0.005	0.005	0.000	0.000	0.000	0.000
23	B	272	ILE	0	0.014	0.000	16.021	-0.010	-0.010	0.000	0.000	0.000	0.000
24	B	273	ALA	0	-0.023	0.003	14.441	-0.002	-0.002	0.000	0.000	0.000	0.000
25	B	274	MET	0	-0.004	-0.004	12.652	0.016	0.016	0.000	0.000	0.000	0.000
26	B	275	SER	0	-0.064	-0.042	10.137	-0.031	-0.031	0.000	0.000	0.000	0.000
27	B	276	PHE	0	-0.068	-0.050	12.626	-0.015	-0.015	0.000	0.000	0.000	0.000
28	B	277	PRO	0	0.065	0.050	14.696	0.052	0.052	0.000	0.000	0.000	0.000
29	B	278	SER	0	-0.076	-0.075	15.327	-0.008	-0.008	0.000	0.000	0.000	0.000
30	B	279	SER	0	0.042	0.020	17.244	-0.003	-0.003	0.000	0.000	0.000	0.000
31	B	280	GLY	0	0.038	0.005	19.381	0.012	0.012	0.000	0.000	0.000	0.000
32	B	281	ARG	1	0.929	0.956	17.758	-0.184	-0.184	0.000	0.000	0.000	0.000
33	B	282	GLN	0	0.101	0.038	15.376	0.049	0.049	0.000	0.000	0.000	0.000
34	B	283	SER	0	-0.013	-0.016	11.876	0.032	0.032	0.000	0.000	0.000	0.000
35	B	284	LEU	0	0.089	0.045	8.936	-0.016	-0.016	0.000	0.000	0.000	0.000
36	B	285	PHE	0	-0.041	-0.014	5.952	0.179	0.179	0.000	0.000	0.000	0.000
37	B	286	ARG	1	0.826	0.912	8.448	-0.487	-0.487	0.000	0.000	0.000	0.000
38	B	287	ASN	0	0.119	0.093	11.247	0.096	0.096	0.000	0.000	0.000	0.000
39	B	288	PRO	0	0.025	0.055	13.215	-0.054	-0.054	0.000	0.000	0.000	0.000
40	B	289	ILE	0	0.031	0.000	16.622	-0.016	-0.016	0.000	0.000	0.000	0.000
41	B	290	GLY	0	-0.015	0.003	19.487	-0.018	-0.018	0.000	0.000	0.000	0.000
42	B	291	GLU	-1	-0.774	-0.867	16.888	0.196	0.196	0.000	0.000	0.000	0.000
43	B	292	VAL	0	-0.010	-0.013	15.672	-0.014	-0.014	0.000	0.000	0.000	0.000
44	B	293	SER	0	-0.032	-0.023	18.249	-0.022	-0.022	0.000	0.000	0.000	0.000
45	B	294	ARG	1	0.862	0.922	19.410	-0.176	-0.176	0.000	0.000	0.000	0.000
46	B	295	PHE	0	0.003	-0.004	17.226	-0.009	-0.009	0.000	0.000	0.000	0.000
47	B	296	PHE	0	-0.006	-0.016	18.523	-0.011	-0.011	0.000	0.000	0.000	0.000
48	B	297	LYS	1	0.930	0.975	22.633	-0.100	-0.100	0.000	0.000	0.000	0.000
49	B	298	THR	0	-0.047	-0.023	23.117	-0.006	-0.006	0.000	0.000	0.000	0.000
50	B	299	LYS	1	0.814	0.901	20.016	-0.083	-0.083	0.000	0.000	0.000	0.000
51	B	300	HIS	0	0.043	0.053	21.960	-0.004	-0.004	0.000	0.000	0.000	0.000
52	B	301	PRO	0	0.047	0.033	25.780	0.000	0.000	0.000	0.000	0.000	0.000
53	B	302	ASP	-1	-0.925	-0.969	28.654	0.039	0.039	0.000	0.000	0.000	0.000
54	B	303	LYS	1	0.896	0.956	28.482	-0.025	-0.025	0.000	0.000	0.000	0.000
55	B	304	PHE	0	-0.043	-0.028	24.223	0.000	0.000	0.000	0.000	0.000	0.000
56	B	305	ARG	1	0.841	0.915	25.401	-0.026	-0.026	0.000	0.000	0.000	0.000
57	B	306	ILE	0	-0.035	-0.018	21.185	0.000	0.000	0.000	0.000	0.000	0.000
58	B	307	TYR	0	0.031	-0.010	22.251	-0.003	-0.003	0.000	0.000	0.000	0.000
59	B	308	ASN	0	-0.021	-0.018	20.978	0.008	0.008	0.000	0.000	0.000	0.000
60	B	309	LEU	0	0.004	-0.010	19.592	-0.007	-0.007	0.000	0.000	0.000	0.000
61	B	310	CYS	0	-0.098	-0.031	18.706	0.003	0.003	0.000	0.000	0.000	0.000
62	B	311	SER	0	0.015	-0.014	21.199	0.005	0.005	0.000	0.000	0.000	0.000
63	B	312	GLU	-1	-0.801	-0.883	20.897	0.066	0.066	0.000	0.000	0.000	0.000
64	B	313	ARG	1	0.920	0.960	15.691	-0.156	-0.156	0.000	0.000	0.000	0.000
65	B	314	GLY	0	0.086	0.053	22.574	-0.003	-0.003	0.000	0.000	0.000	0.000
66	B	315	TYR	0	-0.018	-0.044	21.009	0.014	0.014	0.000	0.000	0.000	0.000
67	B	316	ASP	-1	-0.724	-0.829	24.401	0.084	0.084	0.000	0.000	0.000	0.000
68	B	317	GLU	-1	-0.902	-0.973	25.967	0.072	0.072	0.000	0.000	0.000	0.000
69	B	318	THR	0	0.020	0.008	27.290	-0.003	-0.003	0.000	0.000	0.000	0.000
70	B	319	LYS	1	0.886	0.957	24.263	-0.122	-0.122	0.000	0.000	0.000	0.000
71	B	320	PHE	0	-0.054	-0.042	20.221	0.008	0.008	0.000	0.000	0.000	0.000
72	B	321	ASP	-1	-0.858	-0.929	26.204	0.061	0.061	0.000	0.000	0.000	0.000
73	B	322	ASN	0	-0.020	-0.009	29.298	-0.002	-0.002	0.000	0.000	0.000	0.000
74	B	323	HIS	1	0.899	0.970	27.650	-0.054	-0.054	0.000	0.000	0.000	0.000
75	B	324	VAL	0	-0.008	-0.008	24.625	0.003	0.003	0.000	0.000	0.000	0.000
76	B	325	TYR	0	0.029	0.034	26.283	-0.003	-0.003	0.000	0.000	0.000	0.000
77	B	326	ARG	1	0.864	0.912	24.904	-0.059	-0.059	0.000	0.000	0.000	0.000
78	B	327	VAL	0	0.040	0.027	24.674	-0.006	-0.006	0.000	0.000	0.000	0.000
79	B	328	MET	0	-0.006	-0.004	24.553	0.006	0.006	0.000	0.000	0.000	0.000
80	B	329	ILE	0	0.022	0.015	22.400	-0.007	-0.007	0.000	0.000	0.000	0.000
81	B	330	ASP	-1	-0.821	-0.882	22.419	0.033	0.033	0.000	0.000	0.000	0.000
82	B	331	ASP	-1	-0.941	-1.007	16.649	0.034	0.034	0.000	0.000	0.000	0.000
83	B	332	HIS	0	-0.069	-0.023	15.017	-0.004	-0.004	0.000	0.000	0.000	0.000
84	B	333	ASN	0	0.012	0.025	19.733	-0.013	-0.013	0.000	0.000	0.000	0.000
85	B	334	VAL	0	0.020	0.015	22.147	-0.005	-0.005	0.000	0.000	0.000	0.000
86	B	335	PRO	0	-0.013	0.007	24.158	0.006	0.006	0.000	0.000	0.000	0.000
87	B	336	THR	0	0.057	0.028	26.944	-0.005	-0.005	0.000	0.000	0.000	0.000
88	B	337	LEU	0	0.017	-0.008	30.239	0.000	0.000	0.000	0.000	0.000	0.000
89	B	338	VAL	0	0.010	0.012	32.060	0.000	0.000	0.000	0.000	0.000	0.000
90	B	339	ASP	-1	-0.914	-0.962	29.419	0.009	0.009	0.000	0.000	0.000	0.000
91	B	340	LEU	0	-0.066	-0.037	26.295	0.002	0.002	0.000	0.000	0.000	0.000
92	B	341	LEU	0	0.026	-0.001	29.307	0.000	0.000	0.000	0.000	0.000	0.000
93	B	342	LYS	1	0.957	0.989	32.268	-0.005	-0.005	0.000	0.000	0.000	0.000
94	B	343	PHE	0	-0.028	-0.011	24.589	0.002	0.002	0.000	0.000	0.000	0.000
95	B	344	ILE	0	-0.019	-0.007	27.659	0.001	0.001	0.000	0.000	0.000	0.000
96	B	345	ASP	-1	-0.904	-0.948	30.329	0.000	0.000	0.000	0.000	0.000	0.000
97	B	346	ASP	-1	-0.752	-0.840	30.200	0.020	0.020	0.000	0.000	0.000	0.000
98	B	347	ALA	0	-0.013	-0.017	27.818	0.002	0.002	0.000	0.000	0.000	0.000
99	B	348	LYS	1	0.858	0.919	29.605	0.019	0.019	0.000	0.000	0.000	0.000
100	B	349	VAL	0	0.019	0.018	32.373	0.000	0.000	0.000	0.000	0.000	0.000
101	B	350	TRP	0	-0.031	-0.022	27.492	0.001	0.001	0.000	0.000	0.000	0.000
102	B	351	MET	0	-0.042	-0.005	26.205	0.003	0.003	0.000	0.000	0.000	0.000
103	B	352	THR	0	-0.041	-0.021	30.933	-0.002	-0.002	0.000	0.000	0.000	0.000
104	B	353	SER	0	-0.097	-0.052	33.816	0.001	0.001	0.000	0.000	0.000	0.000
105	B	354	ASP	-1	-0.790	-0.899	32.748	0.014	0.014	0.000	0.000	0.000	0.000
106	B	355	PRO	0	-0.012	0.009	31.885	-0.001	-0.001	0.000	0.000	0.000	0.000
107	B	356	ASP	-1	-0.932	-0.961	29.219	0.005	0.005	0.000	0.000	0.000	0.000
108	B	357	HIS	0	-0.112	-0.056	28.099	0.008	0.008	0.000	0.000	0.000	0.000
109	B	358	VAL	0	-0.010	-0.005	23.090	-0.004	-0.004	0.000	0.000	0.000	0.000
110	B	359	ILE	0	-0.022	-0.005	22.817	0.006	0.006	0.000	0.000	0.000	0.000
111	B	360	ALA	0	-0.002	-0.001	19.060	-0.003	-0.003	0.000	0.000	0.000	0.000
112	B	361	ILE	0	0.010	0.019	19.011	0.007	0.007	0.000	0.000	0.000	0.000
113	B	362	HIS	0	0.015	0.028	16.037	0.003	0.003	0.000	0.000	0.000	0.000
114	B	363	SER	0	0.015	-0.027	15.548	-0.015	-0.015	0.000	0.000	0.000	0.000
115	B	364	LYS	1	0.941	0.974	13.289	-0.130	-0.130	0.000	0.000	0.000	0.000
116	B	365	GLY	0	0.020	0.003	10.574	0.064	0.064	0.000	0.000	0.000	0.000
117	B	366	GLY	0	0.050	0.016	10.391	-0.002	-0.002	0.000	0.000	0.000	0.000
118	B	367	LYS	1	0.892	0.973	8.799	0.269	0.269	0.000	0.000	0.000	0.000
119	B	368	GLY	0	0.033	0.022	13.048	-0.010	-0.010	0.000	0.000	0.000	0.000
120	B	369	ARG	1	0.841	0.930	16.215	-0.041	-0.041	0.000	0.000	0.000	0.000
121	B	370	THR	0	0.044	0.028	15.411	0.006	0.006	0.000	0.000	0.000	0.000
122	B	371	GLY	0	0.054	0.033	16.603	-0.002	-0.002	0.000	0.000	0.000	0.000
123	B	372	THR	0	-0.018	-0.022	17.781	-0.005	-0.005	0.000	0.000	0.000	0.000
124	B	373	LEU	0	0.015	0.008	20.986	0.000	0.000	0.000	0.000	0.000	0.000
125	B	374	VAL	0	0.013	0.013	18.068	0.001	0.001	0.000	0.000	0.000	0.000
126	B	375	SER	0	-0.001	-0.015	20.132	-0.007	-0.007	0.000	0.000	0.000	0.000
127	B	376	SER	0	-0.008	-0.012	22.409	0.001	0.001	0.000	0.000	0.000	0.000
128	B	377	TRP	0	0.045	0.021	24.176	0.003	0.003	0.000	0.000	0.000	0.000
129	B	378	LEU	0	-0.027	-0.018	20.858	0.000	0.000	0.000	0.000	0.000	0.000
130	B	379	LEU	0	-0.040	-0.014	25.419	0.000	0.000	0.000	0.000	0.000	0.000
131	B	380	GLU	-1	-0.840	-0.923	28.329	-0.023	-0.023	0.000	0.000	0.000	0.000
132	B	381	ASP	-1	-0.934	-0.967	27.822	-0.028	-0.028	0.000	0.000	0.000	0.000
133	B	382	GLY	0	-0.022	-0.001	29.850	0.000	0.000	0.000	0.000	0.000	0.000
134	B	383	LYS	1	0.845	0.927	25.567	0.040	0.040	0.000	0.000	0.000	0.000
135	B	384	PHE	0	0.008	-0.004	22.716	-0.009	-0.009	0.000	0.000	0.000	0.000
136	B	385	ASP	-1	-0.828	-0.910	27.936	-0.052	-0.052	0.000	0.000	0.000	0.000
137	B	386	THR	0	-0.040	-0.029	28.254	0.000	0.000	0.000	0.000	0.000	0.000
138	B	387	ALA	0	0.047	0.003	25.969	-0.006	-0.006	0.000	0.000	0.000	0.000
139	B	388	LYS	1	0.869	0.943	24.236	0.134	0.134	0.000	0.000	0.000	0.000
140	B	389	GLU	-1	-0.882	-0.943	23.059	-0.123	-0.123	0.000	0.000	0.000	0.000
141	B	390	ALA	0	0.030	0.032	22.596	-0.011	-0.011	0.000	0.000	0.000	0.000
142	B	391	LEU	0	-0.064	-0.043	20.070	-0.011	-0.011	0.000	0.000	0.000	0.000
143	B	392	GLU	-1	-0.914	-0.957	18.436	-0.202	-0.202	0.000	0.000	0.000	0.000
144	B	393	TYR	0	0.011	0.009	17.830	-0.039	-0.039	0.000	0.000	0.000	0.000
145	B	394	PHE	0	0.005	0.009	14.211	-0.020	-0.020	0.000	0.000	0.000	0.000
146	B	395	GLY	0	0.006	-0.015	14.014	-0.022	-0.022	0.000	0.000	0.000	0.000
147	B	396	SER	0	-0.070	-0.015	12.982	-0.084	-0.084	0.000	0.000	0.000	0.000
148	B	397	ARG	1	0.889	0.949	13.423	0.110	0.110	0.000	0.000	0.000	0.000
149	B	398	ARG	1	0.763	0.884	9.356	-0.054	-0.054	0.000	0.000	0.000	0.000
150	B	399	THR	0	-0.022	-0.027	8.453	-0.083	-0.083	0.000	0.000	0.000	0.000
151	B	400	ASP	-1	-0.921	-0.971	6.346	-0.418	-0.418	0.000	0.000	0.000	0.000
152	B	401	PHE	0	-0.037	-0.048	7.472	-0.388	-0.388	0.000	0.000	0.000	0.000
153	B	402	GLU	-1	-0.888	-0.924	9.042	-0.350	-0.350	0.000	0.000	0.000	0.000
154	B	403	VAL	0	-0.100	-0.031	2.707	-0.009	-0.219	0.650	0.069	-0.510	-0.003
155	B	404	GLY	0	-0.010	-0.012	5.582	-0.386	-0.386	0.000	0.000	0.000	0.000
156	B	405	ASP	-1	-0.848	-0.926	6.820	-0.525	-0.525	0.000	0.000	0.000	0.000
157	B	406	VAL	0	-0.114	-0.045	7.667	0.273	0.273	0.000	0.000	0.000	0.000
158	B	407	PHE	0	0.081	0.046	8.857	-0.153	-0.153	0.000	0.000	0.000	0.000
159	B	408	GLN	0	-0.101	-0.085	7.058	0.278	0.278	0.000	0.000	0.000	0.000
160	B	409	GLY	0	0.057	0.035	10.554	0.091	0.091	0.000	0.000	0.000	0.000
161	B	410	VAL	0	-0.078	-0.033	13.733	0.006	0.006	0.000	0.000	0.000	0.000
162	B	411	GLU	-1	-0.851	-0.897	12.578	-0.175	-0.175	0.000	0.000	0.000	0.000
163	B	412	THR	0	-0.031	-0.011	16.267	-0.006	-0.006	0.000	0.000	0.000	0.000
164	B	413	ALA	0	0.101	0.063	19.973	-0.006	-0.006	0.000	0.000	0.000	0.000
165	B	414	SER	0	-0.015	-0.054	23.149	0.004	0.004	0.000	0.000	0.000	0.000
166	B	415	GLN	0	0.001	-0.011	18.626	-0.012	-0.012	0.000	0.000	0.000	0.000
167	B	416	ILE	0	0.015	0.013	20.402	0.002	0.002	0.000	0.000	0.000	0.000
168	B	417	ARG	1	0.838	0.931	23.430	0.061	0.061	0.000	0.000	0.000	0.000
169	B	418	TYR	0	-0.038	-0.058	25.701	0.003	0.003	0.000	0.000	0.000	0.000
170	B	419	VAL	0	-0.001	0.012	22.787	0.004	0.004	0.000	0.000	0.000	0.000
171	B	420	GLY	0	0.022	0.013	26.115	0.002	0.002	0.000	0.000	0.000	0.000
172	B	421	TYR	0	-0.005	-0.016	28.830	0.004	0.004	0.000	0.000	0.000	0.000
173	B	422	PHE	0	0.022	0.016	28.657	0.004	0.004	0.000	0.000	0.000	0.000
174	B	423	GLU	-1	-0.795	-0.888	29.728	-0.064	-0.064	0.000	0.000	0.000	0.000
175	B	424	LYS	1	0.936	0.967	31.426	0.050	0.050	0.000	0.000	0.000	0.000
176	B	425	ILE	0	0.007	0.001	33.173	0.003	0.003	0.000	0.000	0.000	0.000
177	B	426	LYS	1	0.937	0.987	32.669	0.038	0.038	0.000	0.000	0.000	0.000
178	B	427	LYS	1	0.806	0.904	33.264	0.058	0.058	0.000	0.000	0.000	0.000
179	B	428	ASN	0	-0.017	-0.011	37.182	0.000	0.000	0.000	0.000	0.000	0.000
180	B	429	TYR	0	-0.012	-0.012	37.950	0.002	0.002	0.000	0.000	0.000	0.000
181	B	430	GLY	0	0.029	0.026	39.959	0.002	0.002	0.000	0.000	0.000	0.000
182	B	431	GLY	0	-0.002	0.000	36.236	0.001	0.001	0.000	0.000	0.000	0.000
183	B	432	GLN	0	-0.038	-0.008	36.816	0.002	0.002	0.000	0.000	0.000	0.000
184	B	433	LEU	0	-0.030	-0.035	35.770	-0.002	-0.002	0.000	0.000	0.000	0.000
185	B	434	PRO	0	0.003	0.005	37.230	0.001	0.001	0.000	0.000	0.000	0.000
186	B	435	PRO	0	0.005	0.007	40.423	0.002	0.002	0.000	0.000	0.000	0.000
187	B	436	MET	0	-0.036	0.015	39.286	-0.001	-0.001	0.000	0.000	0.000	0.000
188	B	437	LYS	1	0.955	0.976	42.043	0.023	0.023	0.000	0.000	0.000	0.000
189	B	438	LYS	1	0.935	0.975	42.413	0.008	0.008	0.000	0.000	0.000	0.000
190	B	439	LEU	0	0.034	0.022	40.453	-0.001	-0.001	0.000	0.000	0.000	0.000
191	B	440	LYS	1	0.924	0.972	43.742	0.011	0.011	0.000	0.000	0.000	0.000
192	B	441	VAL	0	0.023	-0.004	39.313	-0.001	-0.001	0.000	0.000	0.000	0.000
193	B	442	THR	0	-0.013	-0.020	42.640	0.001	0.001	0.000	0.000	0.000	0.000
194	B	443	GLY	0	0.030	0.024	43.246	0.001	0.001	0.000	0.000	0.000	0.000
195	B	444	VAL	0	-0.032	-0.010	37.142	-0.001	-0.001	0.000	0.000	0.000	0.000
196	B	445	THR	0	-0.008	0.000	39.114	0.001	0.001	0.000	0.000	0.000	0.000
197	B	446	ILE	0	-0.024	-0.007	34.531	-0.002	-0.002	0.000	0.000	0.000	0.000
198	B	447	THR	0	0.055	0.033	35.720	0.002	0.002	0.000	0.000	0.000	0.000
199	B	448	ALA	0	-0.034	-0.011	34.033	-0.003	-0.003	0.000	0.000	0.000	0.000
200	B	449	ILE	0	-0.008	0.002	34.555	-0.002	-0.002	0.000	0.000	0.000	0.000
201	B	450	GLN	0	0.029	0.009	36.042	-0.001	-0.001	0.000	0.000	0.000	0.000
202	B	451	GLY	0	-0.030	-0.022	33.952	-0.004	-0.004	0.000	0.000	0.000	0.000
203	B	452	VAL	0	-0.021	-0.005	31.422	-0.002	-0.002	0.000	0.000	0.000	0.000
204	B	453	GLY	0	-0.035	-0.018	32.463	0.003	0.003	0.000	0.000	0.000	0.000
205	B	454	ARG	1	0.855	0.901	34.113	0.015	0.015	0.000	0.000	0.000	0.000
206	B	455	GLY	0	-0.037	0.005	36.902	0.001	0.001	0.000	0.000	0.000	0.000
207	B	456	ASN	0	0.092	0.064	38.208	-0.001	-0.001	0.000	0.000	0.000	0.000
208	B	457	GLY	0	0.074	0.030	38.408	0.001	0.001	0.000	0.000	0.000	0.000
209	B	458	SER	0	-0.040	-0.038	39.439	0.002	0.002	0.000	0.000	0.000	0.000
210	B	459	ASP	-1	-0.802	-0.871	34.858	-0.022	-0.022	0.000	0.000	0.000	0.000
211	B	460	LEU	0	-0.015	0.000	33.661	0.001	0.001	0.000	0.000	0.000	0.000
212	B	461	SER	0	0.005	0.002	35.611	0.003	0.003	0.000	0.000	0.000	0.000
213	B	462	MET	0	0.009	0.013	35.079	-0.003	-0.003	0.000	0.000	0.000	0.000
214	B	463	GLN	0	-0.031	-0.030	32.933	0.001	0.001	0.000	0.000	0.000	0.000
215	B	464	ILE	0	0.009	0.008	34.395	-0.003	-0.003	0.000	0.000	0.000	0.000
216	B	465	VAL	0	-0.004	-0.008	32.080	0.003	0.003	0.000	0.000	0.000	0.000
217	B	466	SER	0	0.053	0.021	34.466	-0.004	-0.004	0.000	0.000	0.000	0.000
218	B	467	GLU	-1	-0.955	-0.977	34.472	0.003	0.003	0.000	0.000	0.000	0.000
219	B	468	ARG	1	0.835	0.911	27.448	-0.014	-0.014	0.000	0.000	0.000	0.000
220	B	469	GLN	0	0.065	0.043	33.250	0.003	0.003	0.000	0.000	0.000	0.000
221	B	470	GLU	-1	-0.886	-0.931	36.297	-0.001	-0.001	0.000	0.000	0.000	0.000
222	B	471	VAL	0	-0.026	-0.016	37.274	0.001	0.001	0.000	0.000	0.000	0.000
223	B	472	LEU	0	0.002	-0.008	39.156	0.000	0.000	0.000	0.000	0.000	0.000
224	B	473	LEU	0	-0.002	0.014	37.389	-0.001	-0.001	0.000	0.000	0.000	0.000
225	B	474	CYS	0	-0.013	-0.002	39.433	0.000	0.000	0.000	0.000	0.000	0.000
226	B	475	LYS	1	0.935	0.961	39.535	0.001	0.001	0.000	0.000	0.000	0.000
227	B	476	PHE	0	0.035	-0.003	38.086	0.000	0.000	0.000	0.000	0.000	0.000
228	B	477	ALA	0	0.003	0.008	42.056	0.000	0.000	0.000	0.000	0.000	0.000
229	B	478	GLU	-1	-0.938	-0.978	42.500	-0.008	-0.008	0.000	0.000	0.000	0.000
230	B	479	GLY	0	0.035	0.033	45.461	0.001	0.001	0.000	0.000	0.000	0.000
231	B	480	TYR	0	-0.063	-0.027	43.232	0.001	0.001	0.000	0.000	0.000	0.000
232	B	481	ASN	0	0.012	-0.007	43.956	-0.001	-0.001	0.000	0.000	0.000	0.000
233	B	482	CYS	0	-0.057	-0.013	43.889	-0.001	-0.001	0.000	0.000	0.000	0.000
234	B	483	ALA	0	0.034	0.014	46.000	0.001	0.001	0.000	0.000	0.000	0.000
235	B	484	LEU	0	-0.010	0.001	42.013	-0.001	-0.001	0.000	0.000	0.000	0.000
236	B	485	GLN	0	-0.012	0.003	45.123	0.001	0.001	0.000	0.000	0.000	0.000
237	B	486	TYR	0	-0.023	-0.028	41.549	-0.001	-0.001	0.000	0.000	0.000	0.000
238	B	487	ASP	-1	-0.828	-0.910	44.412	-0.026	-0.026	0.000	0.000	0.000	0.000
239	B	488	ALA	0	-0.021	-0.032	44.419	-0.002	-0.002	0.000	0.000	0.000	0.000
240	B	489	THR	0	-0.052	-0.012	44.752	-0.002	-0.002	0.000	0.000	0.000	0.000
241	B	490	ASP	-1	-0.881	-0.938	43.449	-0.035	-0.035	0.000	0.000	0.000	0.000
242	B	491	ASP	-1	-0.873	-0.941	38.466	-0.043	-0.043	0.000	0.000	0.000	0.000
243	B	492	CYS	0	-0.053	-0.022	39.560	-0.002	-0.002	0.000	0.000	0.000	0.000
244	B	493	VAL	0	-0.010	-0.011	38.908	0.003	0.003	0.000	0.000	0.000	0.000
245	B	494	THR	0	0.010	-0.001	41.029	-0.002	-0.002	0.000	0.000	0.000	0.000
246	B	495	CYS	0	-0.053	-0.026	41.856	0.002	0.002	0.000	0.000	0.000	0.000
247	B	496	GLU	-1	-0.876	-0.921	43.679	-0.015	-0.015	0.000	0.000	0.000	0.000
248	B	497	VAL	0	-0.038	-0.033	41.574	0.001	0.001	0.000	0.000	0.000	0.000
249	B	498	LYS	1	0.942	0.967	44.787	0.010	0.010	0.000	0.000	0.000	0.000
250	B	499	ASN	0	-0.043	-0.043	46.126	0.000	0.000	0.000	0.000	0.000	0.000
251	B	500	CYS	0	-0.001	0.037	42.821	0.001	0.001	0.000	0.000	0.000	0.000
252	B	501	PRO	0	0.024	0.019	42.779	0.000	0.000	0.000	0.000	0.000	0.000
253	B	502	VAL	0	-0.009	-0.024	44.215	-0.001	-0.001	0.000	0.000	0.000	0.000
254	B	503	LEU	0	-0.012	0.006	39.111	0.001	0.001	0.000	0.000	0.000	0.000
255	B	504	ALA	0	0.021	-0.019	40.374	-0.001	-0.001	0.000	0.000	0.000	0.000
256	B	505	GLY	0	0.038	0.032	37.478	0.002	0.002	0.000	0.000	0.000	0.000
257	B	506	ASP	-1	-0.799	-0.874	31.880	-0.021	-0.021	0.000	0.000	0.000	0.000
258	B	507	ILE	0	-0.010	0.005	33.746	0.003	0.003	0.000	0.000	0.000	0.000
259	B	508	LYS	1	0.835	0.921	26.410	0.001	0.001	0.000	0.000	0.000	0.000
260	B	509	VAL	0	0.012	0.003	31.202	0.003	0.003	0.000	0.000	0.000	0.000
261	B	510	ARG	1	0.806	0.877	27.668	0.001	0.001	0.000	0.000	0.000	0.000
262	B	511	PHE	0	0.026	0.017	30.373	0.002	0.002	0.000	0.000	0.000	0.000
263	B	512	MET	0	-0.026	-0.019	30.402	0.001	0.001	0.000	0.000	0.000	0.000
264	B	513	SER	0	-0.004	-0.043	31.671	-0.001	-0.001	0.000	0.000	0.000	0.000
265	B	514	THR	0	-0.021	-0.008	32.879	0.002	0.002	0.000	0.000	0.000	0.000
266	B	515	SER	0	-0.002	0.010	32.732	0.002	0.002	0.000	0.000	0.000	0.000
267	B	516	LYS	1	0.951	0.960	31.686	0.003	0.003	0.000	0.000	0.000	0.000
268	B	517	SER	0	-0.005	0.001	30.141	0.001	0.001	0.000	0.000	0.000	0.000
269	B	518	LEU	0	-0.007	0.004	28.567	-0.005	-0.005	0.000	0.000	0.000	0.000
270	B	519	PRO	0	-0.013	0.010	23.605	0.005	0.005	0.000	0.000	0.000	0.000
271	B	520	ARG	1	0.916	0.938	24.315	-0.003	-0.003	0.000	0.000	0.000	0.000
272	B	521	GLY	0	-0.040	-0.016	20.853	-0.004	-0.004	0.000	0.000	0.000	0.000
273	B	522	TYR	0	-0.089	-0.097	14.791	0.007	0.007	0.000	0.000	0.000	0.000
274	B	523	ASP	-1	-0.712	-0.846	20.735	-0.006	-0.006	0.000	0.000	0.000	0.000
275	B	524	ASN	0	-0.003	0.013	23.070	0.001	0.001	0.000	0.000	0.000	0.000
276	B	525	CYS	0	-0.036	-0.010	24.962	0.001	0.001	0.000	0.000	0.000	0.000
277	B	526	PRO	0	0.017	0.008	25.305	-0.004	-0.004	0.000	0.000	0.000	0.000
278	B	527	PHE	0	0.003	0.006	25.812	-0.008	-0.008	0.000	0.000	0.000	0.000
279	B	528	TYR	0	-0.016	-0.017	22.149	0.005	0.005	0.000	0.000	0.000	0.000
280	B	529	PHE	0	0.004	0.005	27.106	-0.008	-0.008	0.000	0.000	0.000	0.000
281	B	530	TRP	0	0.015	-0.007	26.063	0.007	0.007	0.000	0.000	0.000	0.000
282	B	531	PHE	0	0.007	-0.002	29.667	-0.006	-0.006	0.000	0.000	0.000	0.000
283	B	532	ASN	0	0.039	-0.001	32.454	0.004	0.004	0.000	0.000	0.000	0.000
284	B	533	THR	0	0.019	-0.007	34.904	-0.002	-0.002	0.000	0.000	0.000	0.000
285	B	534	SER	0	0.033	0.002	38.288	0.000	0.000	0.000	0.000	0.000	0.000
286	B	535	LEU	0	-0.071	-0.035	34.284	-0.001	-0.001	0.000	0.000	0.000	0.000
287	B	536	VAL	0	-0.050	0.001	37.427	-0.003	-0.003	0.000	0.000	0.000	0.000
288	B	537	GLU	-1	-0.958	-0.974	38.892	-0.036	-0.036	0.000	0.000	0.000	0.000
289	B	538	GLY	0	-0.021	-0.014	41.263	-0.001	-0.001	0.000	0.000	0.000	0.000
290	B	539	ASP	-1	-0.868	-0.936	43.838	-0.026	-0.026	0.000	0.000	0.000	0.000
291	B	540	HIS	0	0.013	0.010	39.442	0.000	0.000	0.000	0.000	0.000	0.000
292	B	541	VAL	0	0.006	0.015	34.401	-0.001	-0.001	0.000	0.000	0.000	0.000
293	B	542	THR	0	-0.024	-0.037	35.747	0.002	0.002	0.000	0.000	0.000	0.000
294	B	543	LEU	0	-0.055	-0.014	29.910	-0.003	-0.003	0.000	0.000	0.000	0.000
295	B	544	LYS	1	1.026	1.001	30.042	0.075	0.075	0.000	0.000	0.000	0.000
296	B	545	ARG	1	0.935	0.972	25.973	0.104	0.104	0.000	0.000	0.000	0.000
297	B	546	GLU	-1	-0.963	-0.998	24.553	-0.102	-0.102	0.000	0.000	0.000	0.000
298	B	547	GLU	-1	-0.884	-0.946	24.559	-0.079	-0.079	0.000	0.000	0.000	0.000
299	B	548	ILE	0	-0.009	0.006	26.340	0.009	0.009	0.000	0.000	0.000	0.000
300	B	549	ASP	-1	-0.770	-0.855	23.090	-0.073	-0.073	0.000	0.000	0.000	0.000
301	B	550	ASN	0	-0.014	-0.040	21.460	0.004	0.004	0.000	0.000	0.000	0.000
302	B	551	PRO	0	0.008	0.004	22.081	-0.012	-0.012	0.000	0.000	0.000	0.000
303	B	552	HIS	0	0.030	0.026	18.628	-0.002	-0.002	0.000	0.000	0.000	0.000
304	B	553	LYS	1	0.817	0.932	14.862	0.161	0.161	0.000	0.000	0.000	0.000
305	B	554	LYS	1	1.086	1.026	16.368	0.312	0.312	0.000	0.000	0.000	0.000
306	B	555	LYS	1	0.905	0.957	16.295	0.115	0.115	0.000	0.000	0.000	0.000
307	B	556	THR	0	-0.021	-0.014	19.877	0.016	0.016	0.000	0.000	0.000	0.000
308	B	557	TRP	0	-0.015	-0.007	22.766	0.004	0.004	0.000	0.000	0.000	0.000
309	B	558	LYS	1	0.940	0.973	25.239	0.101	0.101	0.000	0.000	0.000	0.000
310	B	559	ILE	0	-0.029	0.003	25.501	0.006	0.006	0.000	0.000	0.000	0.000
311	B	560	TYR	0	0.033	0.023	25.522	0.006	0.006	0.000	0.000	0.000	0.000
312	B	561	ARG	1	0.946	0.979	27.878	0.045	0.045	0.000	0.000	0.000	0.000
313	B	562	ASP	-1	-0.895	-0.960	29.695	-0.080	-0.080	0.000	0.000	0.000	0.000
314	B	563	ASN	0	0.026	0.019	30.653	-0.003	-0.003	0.000	0.000	0.000	0.000
315	B	564	PHE	0	-0.038	-0.007	29.731	0.004	0.004	0.000	0.000	0.000	0.000
316	B	565	THR	0	-0.058	-0.048	31.504	-0.004	-0.004	0.000	0.000	0.000	0.000
317	B	566	VAL	0	0.011	0.001	32.267	0.004	0.004	0.000	0.000	0.000	0.000
318	B	567	LYS	1	0.967	0.997	34.533	0.032	0.032	0.000	0.000	0.000	0.000
319	B	568	LEU	0	-0.052	-0.020	35.748	0.003	0.003	0.000	0.000	0.000	0.000
320	B	569	THR	0	0.024	0.009	38.950	-0.002	-0.002	0.000	0.000	0.000	0.000
321	B	570	PHE	0	-0.003	-0.019	37.982	0.002	0.002	0.000	0.000	0.000	0.000
322	B	571	SER	0	-0.027	-0.004	44.005	0.000	0.000	0.000	0.000	0.000	0.000
323	B	572	ASP	-1	-0.855	-0.932	46.304	-0.018	-0.018	0.000	0.000	0.000	0.000
324	B	573	ALA	0	-0.076	-0.046	47.270	0.001	0.001	0.000	0.000	0.000	0.000
325	B	574	NME	0	0.001	0.004	48.960	0.000	0.000	0.000	0.000	0.000	0.000
326	B	2	PO4	-2	-1.852	-1.907	42.575	0.087	0.087	0.000	0.000	0.000	0.000
327	A	76	HOH	0	-0.032	-0.029	29.394	0.000	0.000	0.000	0.000	0.000	0.000
328	A	102	HOH	0	0.015	0.016	28.742	0.001	0.001	0.000	0.000	0.000	0.000
329	A	110	HOH	0	-0.034	-0.029	22.308	0.007	0.007	0.000	0.000	0.000	0.000
330	A	127	HOH	0	-0.061	-0.058	28.043	0.004	0.004	0.000	0.000	0.000	0.000
331	A	578	HOH	0	-0.035	-0.026	27.093	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	609	HOH	0	0.032	0.020	35.209	0.000	0.000	0.000	0.000	0.000	0.000
333	A	639	HOH	0	0.020	0.007	28.330	0.000	0.000	0.000	0.000	0.000	0.000
334	A	658	HOH	0	-0.015	-0.007	30.760	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	760	HOH	0	-0.030	-0.023	24.724	0.000	0.000	0.000	0.000	0.000	0.000
336	A	801	HOH	0	0.017	0.022	23.408	0.006	0.006	0.000	0.000	0.000	0.000
337	B	56	HOH	0	-0.061	-0.031	45.553	-0.001	-0.001	0.000	0.000	0.000	0.000
338	B	59	HOH	0	-0.027	-0.020	24.695	0.002	0.002	0.000	0.000	0.000	0.000
339	B	737	HOH	0	-0.087	-0.062	44.523	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(B:250:ACE)