FMO DATABASE

FMODB ID: 98172

Calculation Name: 1BCM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1BCM

Chain ID: A

ChEMBL ID:

UniProt ID: P07636

Base Structure: X-ray

Registration Date: 2023-09-24

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	304
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4461300.317807
FMO2-HF: Nuclear repulsion	4339942.66997
FMO2-HF: Total energy	-121357.647837
FMO2-MP2: Total energy	-121708.7959

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(A:257:VAL)

Summations of interaction energy for fragment #1(A:257: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.
-6.901	0.28	4.474	-4.973	-6.681	-0.03

Interaction energy analysis for fragmet #1(A:257:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.008 / q_NPA : -0.005

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	259	HIS	0	-0.007	-0.015	2.842	-2.618	0.428	0.312	-1.678	-1.681	-0.004
4	A	260	LEU	0	0.004	0.001	5.321	0.360	0.360	0.000	0.000	0.000	0.000
5	A	261	ASP	-1	-0.776	-0.900	6.720	-0.635	-0.635	0.000	0.000	0.000	0.000
6	A	262	ALA	0	0.026	0.033	10.458	0.075	0.075	0.000	0.000	0.000	0.000
7	A	263	MET	0	-0.025	-0.018	13.552	-0.007	-0.007	0.000	0.000	0.000	0.000
8	A	264	GLN	0	-0.046	-0.011	8.775	0.003	0.003	0.000	0.000	0.000	0.000
9	A	265	TRP	0	-0.007	-0.032	6.751	0.043	0.043	0.000	0.000	0.000	0.000
10	A	266	ILE	0	-0.008	0.014	11.995	0.011	0.011	0.000	0.000	0.000	0.000
11	A	267	ASN	0	0.002	-0.004	13.779	0.050	0.050	0.000	0.000	0.000	0.000
12	A	268	GLY	0	-0.010	-0.008	15.547	-0.018	-0.018	0.000	0.000	0.000	0.000
13	A	269	ASP	-1	-0.846	-0.933	18.972	0.122	0.122	0.000	0.000	0.000	0.000
14	A	270	GLY	0	0.003	0.004	21.044	-0.016	-0.016	0.000	0.000	0.000	0.000
15	A	271	TYR	0	-0.089	-0.059	24.765	0.013	0.013	0.000	0.000	0.000	0.000
16	A	272	LEU	0	-0.008	-0.008	27.541	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	273	HIS	0	0.014	0.018	30.996	0.001	0.001	0.000	0.000	0.000	0.000
18	A	274	ASN	0	-0.029	-0.009	32.343	0.003	0.003	0.000	0.000	0.000	0.000
19	A	275	VAL	0	0.036	0.010	35.360	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	276	PHE	0	-0.012	-0.001	38.093	0.001	0.001	0.000	0.000	0.000	0.000
21	A	277	VAL	0	-0.003	-0.008	38.133	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	278	ARG	1	0.906	0.947	41.304	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	279	TRP	0	0.009	0.002	36.230	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	280	PHE	0	-0.012	-0.018	38.998	0.000	0.000	0.000	0.000	0.000	0.000
25	A	281	ASN	0	-0.079	-0.056	44.168	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	282	GLY	0	0.003	0.006	46.230	0.000	0.000	0.000	0.000	0.000	0.000
27	A	283	ASP	-1	-0.883	-0.918	43.773	0.015	0.015	0.000	0.000	0.000	0.000
28	A	284	VAL	0	-0.022	-0.010	44.139	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	285	ILE	0	-0.015	-0.010	38.431	0.003	0.003	0.000	0.000	0.000	0.000
30	A	286	ARG	1	0.879	0.944	35.139	-0.044	-0.044	0.000	0.000	0.000	0.000
31	A	287	PRO	0	0.004	0.015	34.954	0.003	0.003	0.000	0.000	0.000	0.000
32	A	288	LYS	1	0.801	0.902	31.041	-0.029	-0.029	0.000	0.000	0.000	0.000
33	A	289	THR	0	-0.003	-0.027	28.015	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	290	TRP	0	-0.029	0.007	21.280	0.015	0.015	0.000	0.000	0.000	0.000
35	A	291	PHE	0	0.029	-0.012	22.627	-0.011	-0.011	0.000	0.000	0.000	0.000
36	A	292	TRP	0	0.010	0.011	18.196	0.010	0.010	0.000	0.000	0.000	0.000
37	A	293	GLN	0	-0.046	-0.031	15.696	0.015	0.015	0.000	0.000	0.000	0.000
38	A	294	ASP	-1	-0.723	-0.844	13.687	-0.249	-0.249	0.000	0.000	0.000	0.000
39	A	295	VAL	0	-0.052	-0.023	9.519	0.016	0.016	0.000	0.000	0.000	0.000
40	A	296	LYS	1	0.784	0.909	9.400	0.744	0.744	0.000	0.000	0.000	0.000
41	A	297	THR	0	-0.049	-0.060	10.667	0.014	0.014	0.000	0.000	0.000	0.000
42	A	298	ARG	1	0.809	0.885	10.589	-0.036	-0.036	0.000	0.000	0.000	0.000
43	A	299	LYS	1	0.894	0.971	16.001	0.146	0.146	0.000	0.000	0.000	0.000
44	A	300	ILE	0	-0.029	-0.017	18.560	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	301	LEU	0	-0.029	-0.010	17.482	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	302	GLY	0	0.009	-0.017	21.989	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	303	TRP	0	0.001	-0.001	24.118	0.005	0.005	0.000	0.000	0.000	0.000
48	A	304	ARG	1	0.711	0.813	26.768	0.029	0.029	0.000	0.000	0.000	0.000
49	A	305	CYS	0	-0.031	-0.014	29.558	0.006	0.006	0.000	0.000	0.000	0.000
50	A	306	ASP	-1	-0.784	-0.882	32.371	0.006	0.006	0.000	0.000	0.000	0.000
51	A	307	VAL	0	0.026	0.006	35.022	0.004	0.004	0.000	0.000	0.000	0.000
52	A	308	SER	0	-0.064	-0.033	34.793	0.004	0.004	0.000	0.000	0.000	0.000
53	A	309	GLU	-1	-0.785	-0.883	29.878	0.045	0.045	0.000	0.000	0.000	0.000
54	A	310	ASN	0	-0.040	-0.019	31.065	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	311	ILE	0	0.047	0.019	27.560	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	312	ASP	-1	-0.781	-0.858	28.999	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	313	SER	0	0.038	0.022	28.928	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	314	ILE	0	-0.006	0.021	23.607	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	315	ARG	1	0.745	0.833	25.657	0.009	0.009	0.000	0.000	0.000	0.000
60	A	316	LEU	0	0.002	0.002	27.756	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	317	SER	0	0.025	-0.003	25.408	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	318	PHE	0	-0.004	0.000	20.641	-0.012	-0.012	0.000	0.000	0.000	0.000
63	A	319	MET	0	-0.008	-0.002	24.400	-0.014	-0.014	0.000	0.000	0.000	0.000
64	A	320	ASP	-1	-0.831	-0.879	26.829	-0.056	-0.056	0.000	0.000	0.000	0.000
65	A	321	VAL	0	-0.001	0.004	20.419	-0.010	-0.010	0.000	0.000	0.000	0.000
66	A	322	VAL	0	-0.001	-0.001	21.861	-0.016	-0.016	0.000	0.000	0.000	0.000
67	A	323	THR	0	-0.050	-0.035	23.831	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	324	ARG	1	0.898	0.949	25.008	0.073	0.073	0.000	0.000	0.000	0.000
69	A	325	TYR	0	0.013	-0.001	20.846	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	326	GLY	0	0.015	0.009	22.236	-0.010	-0.010	0.000	0.000	0.000	0.000
71	A	327	ILE	0	-0.007	-0.006	19.920	0.005	0.005	0.000	0.000	0.000	0.000
72	A	328	PRO	0	-0.002	0.001	15.396	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	329	GLU	-1	-0.922	-0.948	16.157	-0.405	-0.405	0.000	0.000	0.000	0.000
74	A	330	ASP	-1	-0.792	-0.874	10.732	-0.591	-0.591	0.000	0.000	0.000	0.000
75	A	331	PHE	0	0.020	0.017	12.794	-0.017	-0.017	0.000	0.000	0.000	0.000
76	A	332	HIS	1	0.788	0.873	11.079	0.356	0.356	0.000	0.000	0.000	0.000
77	A	333	ILE	0	0.022	0.013	13.726	0.001	0.001	0.000	0.000	0.000	0.000
78	A	334	THR	0	0.006	0.012	12.679	0.008	0.008	0.000	0.000	0.000	0.000
79	A	335	ILE	0	0.020	0.003	15.125	-0.018	-0.018	0.000	0.000	0.000	0.000
80	A	336	ASP	-1	-0.762	-0.855	15.726	0.275	0.275	0.000	0.000	0.000	0.000
81	A	337	ASN	0	0.007	-0.007	17.578	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	338	THR	0	-0.011	-0.017	17.557	0.003	0.003	0.000	0.000	0.000	0.000
83	A	339	ARG	1	0.810	0.884	17.968	-0.230	-0.230	0.000	0.000	0.000	0.000
84	A	340	GLY	0	0.049	0.029	23.523	-0.012	-0.012	0.000	0.000	0.000	0.000
85	A	341	ALA	0	-0.049	-0.029	23.199	-0.013	-0.013	0.000	0.000	0.000	0.000
86	A	342	ALA	0	0.028	0.017	22.776	-0.011	-0.011	0.000	0.000	0.000	0.000
87	A	343	ASN	0	0.038	0.016	24.864	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	344	LYS	1	0.856	0.922	27.772	-0.063	-0.063	0.000	0.000	0.000	0.000
89	A	345	TRP	0	0.059	0.022	26.269	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	346	LEU	0	-0.020	-0.014	23.323	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	347	THR	0	-0.031	-0.012	27.749	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	348	GLY	0	0.000	-0.003	31.554	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	349	GLY	0	0.022	0.008	33.816	0.002	0.002	0.000	0.000	0.000	0.000
94	A	350	ALA	0	0.039	0.017	36.493	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	351	PRO	0	0.070	0.034	40.115	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	352	ASN	0	-0.016	-0.017	41.459	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	353	ARG	1	0.864	0.926	34.583	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	354	TYR	0	0.012	-0.010	36.241	0.000	0.000	0.000	0.000	0.000	0.000
99	A	355	ARG	1	0.800	0.907	43.139	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	356	PHE	0	-0.038	-0.023	42.605	0.001	0.001	0.000	0.000	0.000	0.000
101	A	357	LYS	1	0.953	0.963	44.223	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	358	VAL	0	-0.009	0.001	37.864	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	359	LYS	1	0.810	0.890	39.254	0.011	0.011	0.000	0.000	0.000	0.000
104	A	360	GLU	-1	-0.946	-0.967	36.516	0.014	0.014	0.000	0.000	0.000	0.000
105	A	361	ASP	-1	-0.802	-0.869	34.230	-0.018	-0.018	0.000	0.000	0.000	0.000
106	A	362	ASP	-1	-0.756	-0.873	28.821	0.019	0.019	0.000	0.000	0.000	0.000
107	A	363	PRO	0	-0.013	-0.006	27.490	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	364	LYS	1	0.874	0.909	24.679	-0.034	-0.034	0.000	0.000	0.000	0.000
109	A	365	GLY	0	0.025	0.014	24.759	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	366	LEU	0	-0.015	-0.011	26.660	-0.010	-0.010	0.000	0.000	0.000	0.000
111	A	367	PHE	0	-0.002	-0.015	22.026	-0.010	-0.010	0.000	0.000	0.000	0.000
112	A	368	LEU	0	0.001	0.010	20.887	-0.015	-0.015	0.000	0.000	0.000	0.000
113	A	369	LEU	0	-0.020	-0.003	23.137	-0.016	-0.016	0.000	0.000	0.000	0.000
114	A	370	MET	0	-0.085	-0.033	24.226	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	371	GLY	0	0.019	0.019	21.186	-0.017	-0.017	0.000	0.000	0.000	0.000
116	A	372	ALA	0	-0.045	-0.019	18.336	-0.024	-0.024	0.000	0.000	0.000	0.000
117	A	373	LYS	1	0.860	0.918	14.315	0.358	0.358	0.000	0.000	0.000	0.000
118	A	374	MET	0	0.010	0.019	15.201	0.009	0.009	0.000	0.000	0.000	0.000
119	A	375	HIS	0	0.009	0.020	11.878	-0.023	-0.023	0.000	0.000	0.000	0.000
120	A	376	TRP	0	0.064	0.017	15.383	-0.010	-0.010	0.000	0.000	0.000	0.000
121	A	377	THR	0	0.010	0.016	13.025	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	378	SER	0	-0.014	-0.010	12.983	-0.013	-0.013	0.000	0.000	0.000	0.000
123	A	379	VAL	0	-0.017	0.005	8.826	0.020	0.020	0.000	0.000	0.000	0.000
124	A	380	VAL	0	0.003	-0.008	7.389	-0.128	-0.128	0.000	0.000	0.000	0.000
125	A	381	ALA	0	0.055	0.020	6.826	0.026	0.026	0.000	0.000	0.000	0.000
126	A	382	GLY	0	-0.010	-0.002	6.437	0.351	0.351	0.000	0.000	0.000	0.000
127	A	383	LYS	1	0.797	0.895	4.752	0.717	0.852	-0.001	-0.034	-0.100	0.000
128	A	384	GLY	0	0.032	0.017	2.456	-3.479	-1.361	2.664	-2.384	-2.397	-0.019
129	A	385	TRP	0	-0.049	-0.021	2.243	-1.547	0.265	1.498	-0.867	-2.442	-0.007
130	A	386	GLY	0	0.046	-0.002	4.063	-0.120	-0.050	0.001	-0.010	-0.061	0.000
131	A	387	GLN	0	-0.022	-0.003	7.211	-0.027	-0.027	0.000	0.000	0.000	0.000
132	A	388	ALA	0	0.050	0.037	9.492	-0.109	-0.109	0.000	0.000	0.000	0.000
133	A	389	LYS	1	0.855	0.930	11.486	-0.200	-0.200	0.000	0.000	0.000	0.000
134	A	390	PRO	0	-0.016	-0.006	13.117	0.054	0.054	0.000	0.000	0.000	0.000
135	A	391	VAL	0	0.017	-0.006	12.671	0.008	0.008	0.000	0.000	0.000	0.000
136	A	392	GLU	-1	-0.841	-0.894	15.385	0.101	0.101	0.000	0.000	0.000	0.000
137	A	393	ARG	1	0.851	0.902	18.512	-0.083	-0.083	0.000	0.000	0.000	0.000
138	A	394	ALA	0	0.000	-0.015	21.239	-0.011	-0.011	0.000	0.000	0.000	0.000
139	A	395	PHE	0	0.014	-0.001	16.296	-0.018	-0.018	0.000	0.000	0.000	0.000
140	A	396	GLY	0	0.052	0.028	18.064	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	397	VAL	0	0.004	0.004	19.644	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	398	GLY	0	0.014	0.014	22.791	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	399	GLY	0	0.031	0.017	23.288	0.000	0.000	0.000	0.000	0.000	0.000
144	A	400	LEU	0	0.014	0.005	24.621	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	401	GLU	-1	-0.800	-0.869	26.970	0.044	0.044	0.000	0.000	0.000	0.000
146	A	402	GLU	-1	-0.901	-0.935	27.187	0.019	0.019	0.000	0.000	0.000	0.000
147	A	403	TYR	0	-0.052	-0.043	25.916	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	404	VAL	0	-0.011	0.002	30.171	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	405	ASP	-1	-0.763	-0.859	32.329	0.027	0.027	0.000	0.000	0.000	0.000
150	A	406	LYS	1	0.829	0.914	32.660	-0.036	-0.036	0.000	0.000	0.000	0.000
151	A	407	HIS	0	0.062	0.048	34.878	0.001	0.001	0.000	0.000	0.000	0.000
152	A	408	PRO	0	0.034	-0.001	36.622	0.001	0.001	0.000	0.000	0.000	0.000
153	A	409	ALA	0	-0.022	-0.004	39.614	0.001	0.001	0.000	0.000	0.000	0.000
154	A	410	LEU	0	-0.003	-0.005	36.224	0.000	0.000	0.000	0.000	0.000	0.000
155	A	411	ALA	0	0.014	0.016	40.235	0.003	0.003	0.000	0.000	0.000	0.000
156	A	412	GLY	0	-0.014	-0.003	41.616	0.002	0.002	0.000	0.000	0.000	0.000
157	A	413	ALA	0	0.007	0.001	41.705	0.001	0.001	0.000	0.000	0.000	0.000
158	A	414	TYR	0	-0.018	-0.016	34.431	0.003	0.003	0.000	0.000	0.000	0.000
159	A	415	THR	0	-0.032	-0.017	37.849	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	416	GLY	0	0.012	0.016	36.510	0.002	0.002	0.000	0.000	0.000	0.000
161	A	417	PRO	0	-0.003	-0.017	33.005	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	418	ASN	0	0.013	0.025	35.063	0.007	0.007	0.000	0.000	0.000	0.000
163	A	419	PRO	0	0.029	0.008	36.000	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	420	GLN	0	-0.019	0.003	37.891	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	421	ALA	0	-0.006	-0.001	40.614	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	422	LYS	1	0.930	0.962	42.310	-0.036	-0.036	0.000	0.000	0.000	0.000
167	A	423	PRO	0	0.029	0.011	43.380	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	424	ASP	-1	-0.868	-0.935	45.566	0.025	0.025	0.000	0.000	0.000	0.000
169	A	425	ASN	0	-0.057	-0.034	48.100	0.000	0.000	0.000	0.000	0.000	0.000
170	A	426	TYR	0	-0.026	-0.048	42.964	0.000	0.000	0.000	0.000	0.000	0.000
171	A	427	GLY	0	0.011	0.022	47.373	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	428	ASP	-1	-0.892	-0.948	49.446	0.011	0.011	0.000	0.000	0.000	0.000
173	A	429	ARG	1	0.858	0.934	46.035	-0.020	-0.020	0.000	0.000	0.000	0.000
174	A	430	ALA	0	-0.065	-0.019	44.474	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	431	VAL	0	0.015	0.017	40.418	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	432	ASP	-1	-0.802	-0.913	43.231	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	433	ALA	0	0.024	0.019	40.644	0.000	0.000	0.000	0.000	0.000	0.000
178	A	434	GLU	-1	-0.809	-0.917	39.739	-0.009	-0.009	0.000	0.000	0.000	0.000
179	A	435	LEU	0	-0.009	0.000	40.096	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	436	PHE	0	0.015	0.002	33.998	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	437	LEU	0	-0.008	-0.014	34.923	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	438	LYS	1	0.853	0.913	34.956	0.015	0.015	0.000	0.000	0.000	0.000
183	A	439	THR	0	-0.023	-0.024	35.254	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	440	LEU	0	-0.044	-0.022	29.728	0.000	0.000	0.000	0.000	0.000	0.000
185	A	441	ALA	0	-0.021	-0.011	30.801	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	442	GLU	-1	-0.826	-0.898	30.600	-0.025	-0.025	0.000	0.000	0.000	0.000
187	A	443	GLY	0	0.033	0.012	30.592	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	444	VAL	0	-0.029	-0.026	25.075	0.000	0.000	0.000	0.000	0.000	0.000
189	A	445	ALA	0	-0.015	-0.002	26.088	-0.006	-0.006	0.000	0.000	0.000	0.000
190	A	446	MET	0	-0.019	-0.011	27.281	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	447	PHE	0	-0.032	-0.007	20.535	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	448	ASN	0	-0.003	0.008	22.341	0.004	0.004	0.000	0.000	0.000	0.000
193	A	449	ALA	0	0.086	0.036	23.025	-0.009	-0.009	0.000	0.000	0.000	0.000
194	A	450	ARG	1	0.769	0.890	23.747	0.005	0.005	0.000	0.000	0.000	0.000
195	A	451	THR	0	0.021	0.001	23.819	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	452	GLY	0	0.017	0.007	23.691	0.010	0.010	0.000	0.000	0.000	0.000
197	A	453	ARG	1	0.809	0.916	19.137	0.027	0.027	0.000	0.000	0.000	0.000
198	A	454	GLU	-1	-0.806	-0.900	19.355	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	455	THR	0	-0.036	-0.025	14.070	0.011	0.011	0.000	0.000	0.000	0.000
200	A	456	GLU	-1	-0.881	-0.946	10.071	-0.065	-0.065	0.000	0.000	0.000	0.000
201	A	457	MET	0	-0.046	-0.022	11.163	-0.054	-0.054	0.000	0.000	0.000	0.000
202	A	458	CYS	0	-0.039	-0.007	13.665	-0.018	-0.018	0.000	0.000	0.000	0.000
203	A	459	GLY	0	0.028	0.019	16.557	0.004	0.004	0.000	0.000	0.000	0.000
204	A	460	GLY	0	-0.007	0.005	18.238	0.007	0.007	0.000	0.000	0.000	0.000
205	A	461	LYS	1	0.908	0.955	20.904	0.122	0.122	0.000	0.000	0.000	0.000
206	A	462	LEU	0	-0.012	-0.004	18.757	0.003	0.003	0.000	0.000	0.000	0.000
207	A	463	SER	0	-0.007	-0.017	21.588	0.013	0.013	0.000	0.000	0.000	0.000
208	A	464	PHE	0	0.012	-0.028	17.520	-0.013	-0.013	0.000	0.000	0.000	0.000
209	A	465	ASP	-1	-0.808	-0.906	19.259	-0.121	-0.121	0.000	0.000	0.000	0.000
210	A	466	ASP	-1	-0.823	-0.868	21.262	-0.131	-0.131	0.000	0.000	0.000	0.000
211	A	467	VAL	0	-0.041	-0.029	15.842	-0.026	-0.026	0.000	0.000	0.000	0.000
212	A	468	PHE	0	-0.014	-0.008	16.697	-0.038	-0.038	0.000	0.000	0.000	0.000
213	A	469	GLU	-1	-0.945	-0.977	17.998	-0.171	-0.171	0.000	0.000	0.000	0.000
214	A	470	ARG	1	0.814	0.902	14.106	0.320	0.320	0.000	0.000	0.000	0.000
215	A	471	GLU	-1	-0.817	-0.904	12.636	-0.542	-0.542	0.000	0.000	0.000	0.000
216	A	472	TYR	0	0.003	-0.010	15.818	-0.022	-0.022	0.000	0.000	0.000	0.000
217	A	473	ALA	0	-0.016	-0.001	17.672	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	474	ARG	1	0.887	0.948	15.048	0.423	0.423	0.000	0.000	0.000	0.000
219	A	475	THR	0	-0.045	-0.026	14.648	-0.043	-0.043	0.000	0.000	0.000	0.000
220	A	476	ILE	0	0.038	0.028	16.393	0.053	0.053	0.000	0.000	0.000	0.000
221	A	477	VAL	0	-0.030	-0.023	17.898	-0.013	-0.013	0.000	0.000	0.000	0.000
222	A	478	ARG	1	0.950	0.977	20.272	0.239	0.239	0.000	0.000	0.000	0.000
223	A	479	LYS	1	0.875	0.933	23.541	0.151	0.151	0.000	0.000	0.000	0.000
224	A	480	PRO	0	0.014	0.028	25.405	0.001	0.001	0.000	0.000	0.000	0.000
225	A	481	THR	0	0.051	0.000	27.588	0.007	0.007	0.000	0.000	0.000	0.000
226	A	482	GLU	-1	-0.849	-0.907	31.156	-0.062	-0.062	0.000	0.000	0.000	0.000
227	A	483	GLU	-1	-0.728	-0.849	34.220	-0.051	-0.051	0.000	0.000	0.000	0.000
228	A	484	GLN	0	0.016	0.008	26.576	0.001	0.001	0.000	0.000	0.000	0.000
229	A	485	LYS	1	0.897	0.954	30.011	0.093	0.093	0.000	0.000	0.000	0.000
230	A	486	ARG	1	0.831	0.885	31.649	0.061	0.061	0.000	0.000	0.000	0.000
231	A	487	MET	0	-0.013	-0.013	32.142	0.008	0.008	0.000	0.000	0.000	0.000
232	A	488	LEU	0	-0.006	0.003	26.920	0.006	0.006	0.000	0.000	0.000	0.000
233	A	489	LEU	0	-0.028	0.016	31.024	0.006	0.006	0.000	0.000	0.000	0.000
234	A	490	LEU	0	0.017	0.017	33.833	0.002	0.002	0.000	0.000	0.000	0.000
235	A	491	PRO	0	-0.010	0.009	35.949	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	492	ALA	0	0.018	0.001	39.015	0.004	0.004	0.000	0.000	0.000	0.000
237	A	493	GLU	-1	-0.831	-0.928	42.439	-0.007	-0.007	0.000	0.000	0.000	0.000
238	A	494	ALA	0	-0.034	-0.008	45.046	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	495	VAL	0	-0.010	0.006	47.606	0.001	0.001	0.000	0.000	0.000	0.000
240	A	496	ASN	0	0.011	-0.005	50.131	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	497	VAL	0	-0.017	0.011	51.835	0.000	0.000	0.000	0.000	0.000	0.000
242	A	498	SER	0	-0.020	-0.030	54.372	0.001	0.001	0.000	0.000	0.000	0.000
243	A	499	ARG	1	0.899	0.935	57.415	0.018	0.018	0.000	0.000	0.000	0.000
244	A	500	LYS	1	0.890	0.918	58.937	0.013	0.013	0.000	0.000	0.000	0.000
245	A	501	GLY	0	0.027	0.015	55.507	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	502	GLU	-1	-0.788	-0.860	54.039	-0.015	-0.015	0.000	0.000	0.000	0.000
247	A	503	PHE	0	0.030	0.005	47.409	0.001	0.001	0.000	0.000	0.000	0.000
248	A	504	THR	0	-0.009	-0.012	52.071	0.000	0.000	0.000	0.000	0.000	0.000
249	A	505	LEU	0	0.013	0.022	45.308	0.001	0.001	0.000	0.000	0.000	0.000
250	A	506	LYS	1	0.938	0.971	49.382	0.003	0.003	0.000	0.000	0.000	0.000
251	A	507	VAL	0	0.075	0.043	44.674	0.002	0.002	0.000	0.000	0.000	0.000
252	A	508	GLY	0	0.038	0.009	45.781	0.000	0.000	0.000	0.000	0.000	0.000
253	A	509	GLY	0	-0.012	0.013	44.036	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	510	SER	0	0.015	0.020	38.867	0.000	0.000	0.000	0.000	0.000	0.000
255	A	511	LEU	0	-0.008	-0.011	39.707	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	512	LYS	1	0.935	0.967	42.954	0.012	0.012	0.000	0.000	0.000	0.000
257	A	513	GLY	0	-0.031	-0.014	46.676	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	514	ALA	0	0.006	0.015	49.250	0.000	0.000	0.000	0.000	0.000	0.000
259	A	515	LYS	1	0.845	0.908	50.946	0.011	0.011	0.000	0.000	0.000	0.000
260	A	516	ASN	0	0.032	0.027	47.070	0.001	0.001	0.000	0.000	0.000	0.000
261	A	517	VAL	0	-0.008	-0.022	51.008	0.001	0.001	0.000	0.000	0.000	0.000
262	A	518	TYR	0	0.019	0.007	45.879	0.000	0.000	0.000	0.000	0.000	0.000
263	A	519	TYR	0	0.016	0.001	51.057	0.001	0.001	0.000	0.000	0.000	0.000
264	A	520	ASN	0	0.034	-0.001	48.837	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	521	MET	0	0.058	0.029	52.216	0.001	0.001	0.000	0.000	0.000	0.000
266	A	522	ALA	0	0.011	0.007	51.255	0.001	0.001	0.000	0.000	0.000	0.000
267	A	523	LEU	0	-0.046	-0.025	49.642	0.001	0.001	0.000	0.000	0.000	0.000
268	A	524	MET	0	-0.012	0.016	53.581	0.002	0.002	0.000	0.000	0.000	0.000
269	A	525	ASN	0	-0.061	-0.027	55.863	0.001	0.001	0.000	0.000	0.000	0.000
270	A	526	ALA	0	0.079	0.047	53.781	0.001	0.001	0.000	0.000	0.000	0.000
271	A	527	GLY	0	0.014	0.015	55.633	0.002	0.002	0.000	0.000	0.000	0.000
272	A	528	VAL	0	-0.024	-0.010	51.380	0.000	0.000	0.000	0.000	0.000	0.000
273	A	529	LYS	1	0.840	0.889	53.801	0.014	0.014	0.000	0.000	0.000	0.000
274	A	530	LYS	1	0.922	0.963	50.619	0.011	0.011	0.000	0.000	0.000	0.000
275	A	531	VAL	0	0.019	0.019	46.637	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	532	VAL	0	0.009	0.011	41.978	0.002	0.002	0.000	0.000	0.000	0.000
277	A	533	VAL	0	0.012	0.005	43.161	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	534	ARG	1	0.867	0.940	34.941	0.034	0.034	0.000	0.000	0.000	0.000
279	A	535	PHE	0	0.028	-0.003	38.640	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	536	ASP	-1	-0.671	-0.822	34.109	-0.030	-0.030	0.000	0.000	0.000	0.000
281	A	537	PRO	0	0.028	-0.003	35.858	0.000	0.000	0.000	0.000	0.000	0.000
282	A	538	GLN	0	0.010	0.005	33.606	0.004	0.004	0.000	0.000	0.000	0.000
283	A	539	GLN	0	0.017	0.013	37.786	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	540	LEU	0	-0.023	0.008	40.263	0.000	0.000	0.000	0.000	0.000	0.000
285	A	541	HIS	0	-0.028	-0.004	41.259	0.002	0.002	0.000	0.000	0.000	0.000
286	A	542	SER	0	0.025	0.012	43.741	0.000	0.000	0.000	0.000	0.000	0.000
287	A	543	THR	0	-0.003	-0.010	42.385	0.000	0.000	0.000	0.000	0.000	0.000
288	A	544	VAL	0	-0.074	-0.022	41.993	0.001	0.001	0.000	0.000	0.000	0.000
289	A	545	TYR	0	-0.028	-0.029	38.498	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	546	CYS	0	-0.057	-0.015	42.390	0.003	0.003	0.000	0.000	0.000	0.000
291	A	547	TYR	0	-0.015	-0.031	38.437	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	548	THR	0	-0.036	-0.047	44.320	0.003	0.003	0.000	0.000	0.000	0.000
293	A	549	LEU	0	-0.029	-0.027	45.095	0.000	0.000	0.000	0.000	0.000	0.000
294	A	550	ASP	-1	-0.837	-0.897	45.310	-0.027	-0.027	0.000	0.000	0.000	0.000
295	A	551	GLY	0	0.007	0.012	41.753	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	552	ARG	1	0.941	0.983	41.262	0.031	0.031	0.000	0.000	0.000	0.000
297	A	553	PHE	0	0.021	0.008	41.051	0.003	0.003	0.000	0.000	0.000	0.000
298	A	554	ILE	0	-0.091	-0.050	43.101	0.000	0.000	0.000	0.000	0.000	0.000
299	A	555	CYS	0	-0.026	-0.011	45.604	0.000	0.000	0.000	0.000	0.000	0.000
300	A	556	GLU	-1	-0.775	-0.860	41.679	-0.045	-0.045	0.000	0.000	0.000	0.000
301	A	557	ALA	0	-0.049	-0.031	44.816	0.001	0.001	0.000	0.000	0.000	0.000
302	A	558	GLU	-1	-0.881	-0.935	46.306	-0.031	-0.031	0.000	0.000	0.000	0.000
303	A	559	CYS	0	-0.082	-0.049	47.964	0.003	0.003	0.000	0.000	0.000	0.000
304	A	560	LEU	0	-0.008	-0.005	49.808	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:257:VAL)