FMO DATABASE

FMODB ID: 3J1ZL

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	OptH
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	-4445938.349192
FMO2-HF: Nuclear repulsion	4324583.401986
FMO2-HF: Total energy	-121354.947207
FMO2-MP2: Total energy	-121706.176688

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.
-5.738	0.288	2.626	-3.37	-5.282	-0.023

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 : -0.036 / q_NPA : -0.035

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	0.017	2.556	-2.810	-0.673	1.074	-1.280	-1.931	-0.010
4	A	260	LEU	0	-0.029	-0.008	4.845	0.489	0.584	-0.001	-0.003	-0.091	0.000
5	A	261	ASP	-1	-0.818	-0.930	6.371	-0.642	-0.642	0.000	0.000	0.000	0.000
6	A	262	ALA	0	-0.010	0.010	10.145	0.076	0.076	0.000	0.000	0.000	0.000
7	A	263	MET	0	-0.028	-0.025	13.301	0.016	0.016	0.000	0.000	0.000	0.000
8	A	264	GLN	0	0.009	0.022	8.809	-0.032	-0.032	0.000	0.000	0.000	0.000
9	A	265	TRP	0	-0.016	-0.042	7.014	0.071	0.071	0.000	0.000	0.000	0.000
10	A	266	ILE	0	-0.010	0.009	11.809	-0.018	-0.018	0.000	0.000	0.000	0.000
11	A	267	ASN	0	0.003	-0.018	14.026	0.055	0.055	0.000	0.000	0.000	0.000
12	A	268	GLY	0	-0.027	-0.013	15.721	-0.017	-0.017	0.000	0.000	0.000	0.000
13	A	269	ASP	-1	-0.915	-0.963	19.374	0.034	0.034	0.000	0.000	0.000	0.000
14	A	270	GLY	0	-0.008	0.003	21.569	-0.008	-0.008	0.000	0.000	0.000	0.000
15	A	271	TYR	0	-0.086	-0.044	25.115	0.002	0.002	0.000	0.000	0.000	0.000
16	A	272	LEU	0	-0.025	-0.001	27.679	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	273	HIS	0	0.020	0.053	30.488	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	274	ASN	0	-0.028	-0.009	33.265	0.006	0.006	0.000	0.000	0.000	0.000
19	A	275	VAL	0	0.053	0.020	35.641	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	276	PHE	0	-0.042	-0.005	38.243	0.002	0.002	0.000	0.000	0.000	0.000
21	A	277	VAL	0	0.012	-0.006	38.609	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	278	ARG	1	0.945	0.988	41.712	0.008	0.008	0.000	0.000	0.000	0.000
23	A	279	TRP	0	0.025	0.003	36.675	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	280	PHE	0	0.015	-0.004	39.542	0.001	0.001	0.000	0.000	0.000	0.000
25	A	281	ASN	0	-0.086	-0.044	44.442	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	282	GLY	0	-0.017	-0.005	46.576	0.001	0.001	0.000	0.000	0.000	0.000
27	A	283	ASP	-1	-0.874	-0.931	44.182	0.003	0.003	0.000	0.000	0.000	0.000
28	A	284	VAL	0	-0.005	0.011	44.419	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	285	ILE	0	-0.043	-0.028	38.593	0.002	0.002	0.000	0.000	0.000	0.000
30	A	286	ARG	1	0.868	0.937	35.359	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	287	PRO	0	0.044	0.027	34.905	0.003	0.003	0.000	0.000	0.000	0.000
32	A	288	LYS	1	0.862	0.947	31.166	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	289	THR	0	-0.005	-0.050	27.596	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	290	TRP	0	-0.006	0.007	21.707	0.008	0.008	0.000	0.000	0.000	0.000
35	A	291	PHE	0	0.006	-0.014	22.587	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	292	TRP	0	-0.003	0.013	18.408	0.009	0.009	0.000	0.000	0.000	0.000
37	A	293	GLN	0	-0.056	-0.039	16.167	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	294	ASP	-1	-0.746	-0.864	13.985	-0.264	-0.264	0.000	0.000	0.000	0.000
39	A	295	VAL	0	-0.031	-0.008	9.376	-0.011	-0.011	0.000	0.000	0.000	0.000
40	A	296	LYS	1	0.863	0.934	8.460	0.831	0.831	0.000	0.000	0.000	0.000
41	A	297	THR	0	-0.036	-0.056	10.783	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	298	ARG	1	0.820	0.896	11.273	0.140	0.140	0.000	0.000	0.000	0.000
43	A	299	LYS	1	0.966	1.012	15.800	0.173	0.173	0.000	0.000	0.000	0.000
44	A	300	ILE	0	-0.059	-0.030	18.645	0.002	0.002	0.000	0.000	0.000	0.000
45	A	301	LEU	0	-0.021	-0.016	17.693	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	302	GLY	0	-0.002	-0.011	22.000	0.002	0.002	0.000	0.000	0.000	0.000
47	A	303	TRP	0	0.013	-0.006	24.302	0.000	0.000	0.000	0.000	0.000	0.000
48	A	304	ARG	1	0.760	0.874	26.870	0.026	0.026	0.000	0.000	0.000	0.000
49	A	305	CYS	0	-0.046	-0.009	30.065	0.004	0.004	0.000	0.000	0.000	0.000
50	A	306	ASP	-1	-0.804	-0.903	32.630	0.001	0.001	0.000	0.000	0.000	0.000
51	A	307	VAL	0	0.001	-0.004	35.100	0.001	0.001	0.000	0.000	0.000	0.000
52	A	308	SER	0	-0.077	-0.050	34.991	0.003	0.003	0.000	0.000	0.000	0.000
53	A	309	GLU	-1	-0.865	-0.932	30.403	0.021	0.021	0.000	0.000	0.000	0.000
54	A	310	ASN	0	-0.035	-0.023	30.906	0.002	0.002	0.000	0.000	0.000	0.000
55	A	311	ILE	0	0.042	0.015	27.950	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	312	ASP	-1	-0.820	-0.881	29.234	0.006	0.006	0.000	0.000	0.000	0.000
57	A	313	SER	0	0.037	0.013	29.587	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	314	ILE	0	-0.005	0.015	23.927	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	315	ARG	1	0.804	0.896	25.791	-0.013	-0.013	0.000	0.000	0.000	0.000
60	A	316	LEU	0	-0.008	-0.011	27.604	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	317	SER	0	0.021	0.009	25.668	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	318	PHE	0	-0.006	0.001	20.452	-0.011	-0.011	0.000	0.000	0.000	0.000
63	A	319	MET	0	-0.003	-0.005	24.494	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	320	ASP	-1	-0.852	-0.915	27.048	-0.048	-0.048	0.000	0.000	0.000	0.000
65	A	321	VAL	0	-0.016	-0.003	20.486	-0.010	-0.010	0.000	0.000	0.000	0.000
66	A	322	VAL	0	0.012	-0.004	21.761	-0.013	-0.013	0.000	0.000	0.000	0.000
67	A	323	THR	0	-0.066	-0.028	23.731	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	324	ARG	1	0.896	0.953	25.169	0.075	0.075	0.000	0.000	0.000	0.000
69	A	325	TYR	0	-0.015	-0.012	20.770	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	326	GLY	0	0.009	0.018	21.739	-0.015	-0.015	0.000	0.000	0.000	0.000
71	A	327	ILE	0	-0.061	-0.031	19.715	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	328	PRO	0	0.011	0.001	15.269	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	329	GLU	-1	-0.912	-0.948	15.429	-0.176	-0.176	0.000	0.000	0.000	0.000
74	A	330	ASP	-1	-0.778	-0.875	11.245	-0.069	-0.069	0.000	0.000	0.000	0.000
75	A	331	PHE	0	0.019	0.007	12.931	-0.026	-0.026	0.000	0.000	0.000	0.000
76	A	332	HIS	1	0.752	0.856	11.151	0.023	0.023	0.000	0.000	0.000	0.000
77	A	333	ILE	0	0.050	0.022	13.697	-0.023	-0.023	0.000	0.000	0.000	0.000
78	A	334	THR	0	0.004	0.008	13.106	0.027	0.027	0.000	0.000	0.000	0.000
79	A	335	ILE	0	0.022	0.003	15.508	-0.024	-0.024	0.000	0.000	0.000	0.000
80	A	336	ASP	-1	-0.764	-0.860	16.297	0.168	0.168	0.000	0.000	0.000	0.000
81	A	337	ASN	0	0.024	0.002	18.052	-0.026	-0.026	0.000	0.000	0.000	0.000
82	A	338	THR	0	-0.005	-0.010	18.252	0.005	0.005	0.000	0.000	0.000	0.000
83	A	339	ARG	1	0.836	0.904	18.598	-0.122	-0.122	0.000	0.000	0.000	0.000
84	A	340	GLY	0	0.041	0.020	23.786	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	341	ALA	0	-0.078	-0.051	23.518	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	342	ALA	0	0.056	0.026	23.123	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	343	ASN	0	0.000	0.006	25.271	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	344	LYS	1	0.892	0.959	28.231	-0.038	-0.038	0.000	0.000	0.000	0.000
89	A	345	TRP	0	0.074	0.033	26.584	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	346	LEU	0	-0.032	-0.028	24.009	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	347	THR	0	-0.008	0.016	28.332	0.003	0.003	0.000	0.000	0.000	0.000
92	A	348	GLY	0	-0.011	-0.002	32.087	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	349	GLY	0	0.030	0.005	34.211	0.000	0.000	0.000	0.000	0.000	0.000
94	A	350	ALA	0	0.030	0.020	37.002	0.001	0.001	0.000	0.000	0.000	0.000
95	A	351	PRO	0	0.084	0.017	40.652	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	352	ASN	0	-0.031	-0.010	41.912	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	353	ARG	1	0.929	0.978	35.248	-0.013	-0.013	0.000	0.000	0.000	0.000
98	A	354	TYR	0	0.022	0.000	36.686	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	355	ARG	1	0.747	0.939	43.569	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	356	PHE	0	-0.053	-0.038	42.753	0.002	0.002	0.000	0.000	0.000	0.000
101	A	357	LYS	1	0.985	0.981	44.354	-0.013	-0.013	0.000	0.000	0.000	0.000
102	A	358	VAL	0	-0.036	-0.012	38.198	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	359	LYS	1	0.922	0.965	39.448	-0.012	-0.012	0.000	0.000	0.000	0.000
104	A	360	GLU	-1	-0.971	-0.978	36.370	0.035	0.035	0.000	0.000	0.000	0.000
105	A	361	ASP	-1	-0.816	-0.892	34.190	0.017	0.017	0.000	0.000	0.000	0.000
106	A	362	ASP	-1	-0.797	-0.938	28.967	0.051	0.051	0.000	0.000	0.000	0.000
107	A	363	PRO	0	-0.030	-0.005	27.649	0.000	0.000	0.000	0.000	0.000	0.000
108	A	364	LYS	1	0.927	0.963	24.697	-0.061	-0.061	0.000	0.000	0.000	0.000
109	A	365	GLY	0	0.059	0.026	24.926	0.004	0.004	0.000	0.000	0.000	0.000
110	A	366	LEU	0	-0.030	-0.021	26.947	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	367	PHE	0	0.010	-0.014	22.078	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	368	LEU	0	0.006	0.005	21.071	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	369	LEU	0	-0.028	-0.001	23.038	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	370	MET	0	-0.086	-0.035	23.672	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	371	GLY	0	0.034	0.029	21.053	-0.013	-0.013	0.000	0.000	0.000	0.000
116	A	372	ALA	0	-0.071	-0.020	18.075	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	373	LYS	1	0.898	0.952	13.739	-0.018	-0.018	0.000	0.000	0.000	0.000
118	A	374	MET	0	0.001	0.010	15.737	-0.011	-0.011	0.000	0.000	0.000	0.000
119	A	375	HIS	0	0.014	0.032	12.506	0.005	0.005	0.000	0.000	0.000	0.000
120	A	376	TRP	0	0.057	0.015	15.724	-0.033	-0.033	0.000	0.000	0.000	0.000
121	A	377	THR	0	-0.007	-0.004	14.145	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	378	SER	0	0.033	0.006	13.122	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	379	VAL	0	-0.005	0.012	8.823	-0.018	-0.018	0.000	0.000	0.000	0.000
124	A	380	VAL	0	-0.034	-0.007	7.254	-0.061	-0.061	0.000	0.000	0.000	0.000
125	A	381	ALA	0	0.036	0.001	6.910	0.169	0.169	0.000	0.000	0.000	0.000
126	A	382	GLY	0	-0.023	-0.012	6.960	0.369	0.369	0.000	0.000	0.000	0.000
127	A	383	LYS	1	0.847	0.940	4.934	0.197	0.197	0.000	0.000	0.000	0.000
128	A	384	GLY	0	0.049	0.034	2.726	-1.715	0.219	0.826	-1.248	-1.512	-0.011
129	A	385	TRP	0	-0.051	-0.031	2.375	-1.923	-0.116	0.728	-0.829	-1.705	-0.002
130	A	386	GLY	0	0.037	-0.017	4.454	0.026	0.079	-0.001	-0.010	-0.043	0.000
131	A	387	GLN	0	0.024	0.028	7.778	0.030	0.030	0.000	0.000	0.000	0.000
132	A	388	ALA	0	0.042	0.030	9.930	-0.066	-0.066	0.000	0.000	0.000	0.000
133	A	389	LYS	1	0.951	0.989	11.797	-0.054	-0.054	0.000	0.000	0.000	0.000
134	A	390	PRO	0	-0.044	-0.020	13.438	0.013	0.013	0.000	0.000	0.000	0.000
135	A	391	VAL	0	0.024	0.005	13.445	0.019	0.019	0.000	0.000	0.000	0.000
136	A	392	GLU	-1	-0.863	-0.920	15.756	-0.028	-0.028	0.000	0.000	0.000	0.000
137	A	393	ARG	1	0.969	0.972	18.791	0.002	0.002	0.000	0.000	0.000	0.000
138	A	394	ALA	0	0.040	0.014	21.176	0.000	0.000	0.000	0.000	0.000	0.000
139	A	395	PHE	0	0.035	0.012	16.581	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	396	GLY	0	0.000	-0.004	18.502	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	397	VAL	0	0.055	0.029	19.640	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	398	GLY	0	-0.076	-0.038	22.724	0.001	0.001	0.000	0.000	0.000	0.000
143	A	399	GLY	0	0.051	0.026	23.174	0.001	0.001	0.000	0.000	0.000	0.000
144	A	400	LEU	0	-0.021	-0.012	24.528	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	401	GLU	-1	-0.938	-0.961	26.917	-0.012	-0.012	0.000	0.000	0.000	0.000
146	A	402	GLU	-1	-0.974	-1.016	27.127	-0.052	-0.052	0.000	0.000	0.000	0.000
147	A	403	TYR	0	-0.005	0.013	26.425	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	404	VAL	0	-0.006	0.000	30.212	0.000	0.000	0.000	0.000	0.000	0.000
149	A	405	ASP	-1	-0.788	-0.904	32.444	-0.015	-0.015	0.000	0.000	0.000	0.000
150	A	406	LYS	1	0.914	0.955	32.667	0.026	0.026	0.000	0.000	0.000	0.000
151	A	407	HIS	0	0.048	0.047	34.934	0.002	0.002	0.000	0.000	0.000	0.000
152	A	408	PRO	0	0.042	0.008	36.587	0.003	0.003	0.000	0.000	0.000	0.000
153	A	409	ALA	0	-0.001	0.004	39.999	0.002	0.002	0.000	0.000	0.000	0.000
154	A	410	LEU	0	-0.026	-0.011	36.434	0.002	0.002	0.000	0.000	0.000	0.000
155	A	411	ALA	0	0.007	0.003	40.420	0.003	0.003	0.000	0.000	0.000	0.000
156	A	412	GLY	0	-0.025	-0.006	41.991	0.002	0.002	0.000	0.000	0.000	0.000
157	A	413	ALA	0	0.028	0.001	41.706	0.002	0.002	0.000	0.000	0.000	0.000
158	A	414	TYR	0	-0.027	0.004	34.515	0.003	0.003	0.000	0.000	0.000	0.000
159	A	415	THR	0	-0.034	-0.020	38.453	0.001	0.001	0.000	0.000	0.000	0.000
160	A	416	GLY	0	0.010	0.015	36.590	0.001	0.001	0.000	0.000	0.000	0.000
161	A	417	PRO	0	-0.029	-0.039	33.576	0.002	0.002	0.000	0.000	0.000	0.000
162	A	418	ASN	0	0.011	0.016	35.653	0.004	0.004	0.000	0.000	0.000	0.000
163	A	419	PRO	0	0.001	-0.008	36.328	0.000	0.000	0.000	0.000	0.000	0.000
164	A	420	GLN	0	0.017	0.017	38.211	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	421	ALA	0	0.008	0.006	41.076	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	422	LYS	1	0.925	0.953	42.794	-0.010	-0.010	0.000	0.000	0.000	0.000
167	A	423	PRO	0	0.035	-0.001	43.616	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	424	ASP	-1	-0.873	-0.935	45.831	0.005	0.005	0.000	0.000	0.000	0.000
169	A	425	ASN	0	-0.043	-0.029	48.320	0.000	0.000	0.000	0.000	0.000	0.000
170	A	426	TYR	0	-0.060	-0.039	43.603	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	427	GLY	0	0.021	0.021	47.365	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	428	ASP	-1	-0.913	-0.968	49.362	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	429	ARG	1	0.877	0.948	46.043	0.006	0.006	0.000	0.000	0.000	0.000
174	A	430	ALA	0	-0.051	0.000	44.612	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	431	VAL	0	0.010	0.017	40.486	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	432	ASP	-1	-0.841	-0.942	43.610	-0.015	-0.015	0.000	0.000	0.000	0.000
177	A	433	ALA	0	0.035	0.012	40.956	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	434	GLU	-1	-0.917	-0.962	39.987	-0.018	-0.018	0.000	0.000	0.000	0.000
179	A	435	LEU	0	0.004	0.009	40.264	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	436	PHE	0	0.011	-0.001	33.793	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	437	LEU	0	0.008	0.001	35.122	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	438	LYS	1	0.948	0.988	35.073	0.033	0.033	0.000	0.000	0.000	0.000
183	A	439	THR	0	-0.022	-0.026	35.185	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	440	LEU	0	-0.028	-0.012	29.679	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	441	ALA	0	-0.038	-0.025	30.992	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	442	GLU	-1	-0.914	-0.963	30.798	-0.051	-0.051	0.000	0.000	0.000	0.000
187	A	443	GLY	0	0.015	-0.001	30.760	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	444	VAL	0	-0.028	-0.028	25.342	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	445	ALA	0	-0.026	-0.017	26.328	-0.009	-0.009	0.000	0.000	0.000	0.000
190	A	446	MET	0	0.001	0.006	27.503	-0.007	-0.007	0.000	0.000	0.000	0.000
191	A	447	PHE	0	-0.064	-0.004	20.438	-0.007	-0.007	0.000	0.000	0.000	0.000
192	A	448	ASN	0	-0.002	-0.005	22.053	-0.012	-0.012	0.000	0.000	0.000	0.000
193	A	449	ALA	0	0.095	0.059	23.165	-0.013	-0.013	0.000	0.000	0.000	0.000
194	A	450	ARG	1	0.903	0.973	24.967	0.081	0.081	0.000	0.000	0.000	0.000
195	A	451	THR	0	0.022	0.002	23.850	-0.008	-0.008	0.000	0.000	0.000	0.000
196	A	452	GLY	0	0.005	-0.002	23.880	0.008	0.008	0.000	0.000	0.000	0.000
197	A	453	ARG	1	0.855	0.934	19.040	0.121	0.121	0.000	0.000	0.000	0.000
198	A	454	GLU	-1	-0.900	-0.957	19.230	-0.117	-0.117	0.000	0.000	0.000	0.000
199	A	455	THR	0	-0.039	-0.021	14.056	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	456	GLU	-1	-0.896	-0.948	10.305	-0.382	-0.382	0.000	0.000	0.000	0.000
201	A	457	MET	0	-0.056	-0.031	11.367	-0.033	-0.033	0.000	0.000	0.000	0.000
202	A	458	CYS	0	-0.069	-0.023	13.639	0.009	0.009	0.000	0.000	0.000	0.000
203	A	459	GLY	0	0.060	0.036	16.394	0.012	0.012	0.000	0.000	0.000	0.000
204	A	460	GLY	0	-0.040	-0.012	17.905	0.014	0.014	0.000	0.000	0.000	0.000
205	A	461	LYS	1	0.906	0.951	20.939	0.224	0.224	0.000	0.000	0.000	0.000
206	A	462	LEU	0	-0.041	-0.017	18.839	0.010	0.010	0.000	0.000	0.000	0.000
207	A	463	SER	0	0.048	0.020	21.140	0.003	0.003	0.000	0.000	0.000	0.000
208	A	464	PHE	0	-0.033	-0.040	17.219	-0.016	-0.016	0.000	0.000	0.000	0.000
209	A	465	ASP	-1	-0.818	-0.922	19.117	-0.154	-0.154	0.000	0.000	0.000	0.000
210	A	466	ASP	-1	-0.798	-0.877	21.071	-0.179	-0.179	0.000	0.000	0.000	0.000
211	A	467	VAL	0	-0.039	-0.035	15.618	-0.022	-0.022	0.000	0.000	0.000	0.000
212	A	468	PHE	0	-0.027	-0.018	16.682	-0.029	-0.029	0.000	0.000	0.000	0.000
213	A	469	GLU	-1	-0.956	-0.971	17.849	-0.174	-0.174	0.000	0.000	0.000	0.000
214	A	470	ARG	1	0.855	0.934	14.767	0.382	0.382	0.000	0.000	0.000	0.000
215	A	471	GLU	-1	-0.917	-0.987	12.967	-0.547	-0.547	0.000	0.000	0.000	0.000
216	A	472	TYR	0	-0.052	-0.057	15.544	-0.009	-0.009	0.000	0.000	0.000	0.000
217	A	473	ALA	0	-0.011	-0.001	17.395	0.010	0.010	0.000	0.000	0.000	0.000
218	A	474	ARG	1	0.902	0.954	15.013	0.417	0.417	0.000	0.000	0.000	0.000
219	A	475	THR	0	-0.014	0.008	14.759	-0.030	-0.030	0.000	0.000	0.000	0.000
220	A	476	ILE	0	0.028	0.026	16.409	0.038	0.038	0.000	0.000	0.000	0.000
221	A	477	VAL	0	-0.027	-0.017	18.007	0.000	0.000	0.000	0.000	0.000	0.000
222	A	478	ARG	1	0.950	0.977	20.358	0.095	0.095	0.000	0.000	0.000	0.000
223	A	479	LYS	1	0.955	0.977	23.520	0.111	0.111	0.000	0.000	0.000	0.000
224	A	480	PRO	0	0.014	0.020	25.372	0.005	0.005	0.000	0.000	0.000	0.000
225	A	481	THR	0	0.038	0.001	27.637	0.000	0.000	0.000	0.000	0.000	0.000
226	A	482	GLU	-1	-0.889	-0.956	31.196	-0.027	-0.027	0.000	0.000	0.000	0.000
227	A	483	GLU	-1	-0.821	-0.940	34.251	-0.015	-0.015	0.000	0.000	0.000	0.000
228	A	484	GLN	0	0.000	0.015	26.451	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	485	LYS	1	0.976	0.997	29.866	0.049	0.049	0.000	0.000	0.000	0.000
230	A	486	ARG	1	0.939	0.975	31.507	0.026	0.026	0.000	0.000	0.000	0.000
231	A	487	MET	0	-0.030	-0.013	31.919	0.003	0.003	0.000	0.000	0.000	0.000
232	A	488	LEU	0	-0.025	-0.015	27.293	0.005	0.005	0.000	0.000	0.000	0.000
233	A	489	LEU	0	-0.031	0.002	31.151	0.001	0.001	0.000	0.000	0.000	0.000
234	A	490	LEU	0	-0.029	-0.023	33.918	0.004	0.004	0.000	0.000	0.000	0.000
235	A	491	PRO	0	-0.026	-0.006	36.041	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	492	ALA	0	0.021	0.001	39.089	0.003	0.003	0.000	0.000	0.000	0.000
237	A	493	GLU	-1	-0.944	-0.989	42.487	0.014	0.014	0.000	0.000	0.000	0.000
238	A	494	ALA	0	-0.038	-0.023	45.096	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	495	VAL	0	-0.001	0.023	47.560	0.001	0.001	0.000	0.000	0.000	0.000
240	A	496	ASN	0	-0.014	-0.039	50.148	0.000	0.000	0.000	0.000	0.000	0.000
241	A	497	VAL	0	0.004	0.020	51.850	0.000	0.000	0.000	0.000	0.000	0.000
242	A	498	SER	0	-0.024	-0.017	54.386	0.001	0.001	0.000	0.000	0.000	0.000
243	A	499	ARG	1	0.971	0.972	57.540	0.003	0.003	0.000	0.000	0.000	0.000
244	A	500	LYS	1	0.941	0.960	59.519	0.005	0.005	0.000	0.000	0.000	0.000
245	A	501	GLY	0	0.018	0.024	55.578	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	502	GLU	-1	-0.843	-0.928	53.939	-0.007	-0.007	0.000	0.000	0.000	0.000
247	A	503	PHE	0	0.001	-0.013	47.546	0.002	0.002	0.000	0.000	0.000	0.000
248	A	504	THR	0	-0.006	-0.004	52.361	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	505	LEU	0	0.023	0.018	45.685	0.001	0.001	0.000	0.000	0.000	0.000
250	A	506	LYS	1	0.919	0.945	49.703	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	507	VAL	0	0.055	0.044	45.051	0.001	0.001	0.000	0.000	0.000	0.000
252	A	508	GLY	0	0.013	-0.027	46.712	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	509	GLY	0	0.005	0.005	44.383	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	510	SER	0	0.025	0.025	39.454	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	511	LEU	0	-0.024	-0.016	40.157	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	512	LYS	1	1.029	1.021	42.959	0.013	0.013	0.000	0.000	0.000	0.000
257	A	513	GLY	0	-0.029	-0.031	47.061	0.000	0.000	0.000	0.000	0.000	0.000
258	A	514	ALA	0	0.020	0.028	49.338	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	515	LYS	1	0.897	0.932	50.846	0.006	0.006	0.000	0.000	0.000	0.000
260	A	516	ASN	0	0.023	0.005	47.274	0.000	0.000	0.000	0.000	0.000	0.000
261	A	517	VAL	0	-0.006	-0.021	51.280	0.001	0.001	0.000	0.000	0.000	0.000
262	A	518	TYR	0	0.024	0.016	46.147	0.000	0.000	0.000	0.000	0.000	0.000
263	A	519	TYR	0	0.036	0.009	51.160	0.002	0.002	0.000	0.000	0.000	0.000
264	A	520	ASN	0	0.068	0.025	50.064	0.000	0.000	0.000	0.000	0.000	0.000
265	A	521	MET	0	0.038	0.014	52.332	0.001	0.001	0.000	0.000	0.000	0.000
266	A	522	ALA	0	0.027	0.023	51.319	0.001	0.001	0.000	0.000	0.000	0.000
267	A	523	LEU	0	-0.046	-0.023	49.555	0.001	0.001	0.000	0.000	0.000	0.000
268	A	524	MET	0	0.001	0.007	53.273	0.001	0.001	0.000	0.000	0.000	0.000
269	A	525	ASN	0	-0.056	-0.031	56.476	0.001	0.001	0.000	0.000	0.000	0.000
270	A	526	ALA	0	0.039	0.037	53.361	0.001	0.001	0.000	0.000	0.000	0.000
271	A	527	GLY	0	0.016	0.012	55.454	0.001	0.001	0.000	0.000	0.000	0.000
272	A	528	VAL	0	-0.038	-0.018	51.101	0.001	0.001	0.000	0.000	0.000	0.000
273	A	529	LYS	1	0.850	0.932	54.183	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	530	LYS	1	0.958	0.975	50.869	-0.007	-0.007	0.000	0.000	0.000	0.000
275	A	531	VAL	0	0.023	0.031	46.990	0.000	0.000	0.000	0.000	0.000	0.000
276	A	532	VAL	0	0.001	-0.005	42.324	0.001	0.001	0.000	0.000	0.000	0.000
277	A	533	VAL	0	0.027	0.016	42.782	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	534	ARG	1	0.895	0.970	35.274	0.002	0.002	0.000	0.000	0.000	0.000
279	A	535	PHE	0	0.035	-0.004	39.029	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	536	ASP	-1	-0.676	-0.842	35.270	-0.021	-0.021	0.000	0.000	0.000	0.000
281	A	537	PRO	0	0.018	0.001	35.979	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	538	GLN	0	-0.024	-0.015	34.086	0.002	0.002	0.000	0.000	0.000	0.000
283	A	539	GLN	0	0.028	0.018	37.763	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	540	LEU	0	-0.024	0.011	40.436	0.001	0.001	0.000	0.000	0.000	0.000
285	A	541	HIS	0	-0.047	-0.024	41.701	0.003	0.003	0.000	0.000	0.000	0.000
286	A	542	SER	0	-0.022	-0.011	43.369	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	543	THR	0	0.042	0.022	42.077	0.001	0.001	0.000	0.000	0.000	0.000
288	A	544	VAL	0	-0.084	-0.027	42.179	0.001	0.001	0.000	0.000	0.000	0.000
289	A	545	TYR	0	0.028	0.014	38.708	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	546	CYS	0	-0.052	-0.021	42.496	0.002	0.002	0.000	0.000	0.000	0.000
291	A	547	TYR	0	0.011	0.009	38.468	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	548	THR	0	0.022	0.002	44.419	0.001	0.001	0.000	0.000	0.000	0.000
293	A	549	LEU	0	-0.050	-0.035	45.115	0.001	0.001	0.000	0.000	0.000	0.000
294	A	550	ASP	-1	-0.874	-0.931	45.078	0.004	0.004	0.000	0.000	0.000	0.000
295	A	551	GLY	0	0.001	0.001	41.736	0.001	0.001	0.000	0.000	0.000	0.000
296	A	552	ARG	1	0.966	0.997	41.530	0.004	0.004	0.000	0.000	0.000	0.000
297	A	553	PHE	0	0.040	0.008	41.260	0.000	0.000	0.000	0.000	0.000	0.000
298	A	554	ILE	0	-0.099	-0.049	43.281	0.000	0.000	0.000	0.000	0.000	0.000
299	A	555	CYS	0	-0.047	-0.026	45.821	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	556	GLU	-1	-0.866	-0.936	43.075	-0.024	-0.024	0.000	0.000	0.000	0.000
301	A	557	ALA	0	-0.061	-0.024	45.041	0.000	0.000	0.000	0.000	0.000	0.000
302	A	558	GLU	-1	-0.862	-0.925	46.357	-0.020	-0.020	0.000	0.000	0.000	0.000
303	A	559	CYS	0	-0.070	-0.046	48.111	0.003	0.003	0.000	0.000	0.000	0.000
304	A	560	LEU	0	-0.006	0.005	49.829	-0.001	-0.001	0.000	0.000	0.000	0.000

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