FMO DATABASE

FMODB ID: MNG7Z

Calculation Name: 5BZ1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5BZ1

Chain ID: A

ChEMBL ID:

UniProt ID: P39016

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:

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	371
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5764468.470894
FMO2-HF: Nuclear repulsion	5616782.112837
FMO2-HF: Total energy	-147686.358057
FMO2-MP2: Total energy	-148120.077284

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:203:VAL)

Summations of interaction energy for fragment #1(A:203: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.
-7.674	-3.01	0.447	-2.273	-2.84	0.013

Interaction energy analysis for fragmet #1(A:203:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.009 / 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	A	205	ILE	0	0.029	0.007	2.874	-5.542	-1.702	0.426	-2.014	-2.253	0.013
4	A	206	SER	0	-0.064	-0.042	3.052	-2.551	-1.824	0.022	-0.252	-0.498	0.000
5	A	207	ALA	0	-0.036	-0.012	4.832	-0.360	-0.263	-0.001	-0.007	-0.089	0.000
6	A	208	LEU	0	-0.016	0.006	7.212	-0.038	-0.038	0.000	0.000	0.000	0.000
7	A	209	PRO	0	0.016	0.017	9.297	-0.038	-0.038	0.000	0.000	0.000	0.000
8	A	210	LEU	0	0.061	0.011	10.494	0.081	0.081	0.000	0.000	0.000	0.000
9	A	211	ARG	1	0.920	0.972	12.669	-0.136	-0.136	0.000	0.000	0.000	0.000
10	A	212	ASP	-1	-0.916	-0.953	13.147	0.226	0.226	0.000	0.000	0.000	0.000
11	A	213	LEU	0	-0.053	-0.007	8.196	0.102	0.102	0.000	0.000	0.000	0.000
12	A	214	ASP	-1	-0.852	-0.931	11.517	0.385	0.385	0.000	0.000	0.000	0.000
13	A	215	TYR	0	0.003	-0.053	12.620	0.078	0.078	0.000	0.000	0.000	0.000
14	A	216	ILE	0	0.029	0.015	14.049	0.005	0.005	0.000	0.000	0.000	0.000
15	A	217	LYS	1	0.922	0.970	13.022	-0.390	-0.390	0.000	0.000	0.000	0.000
16	A	218	LEU	0	-0.022	-0.010	8.031	0.056	0.056	0.000	0.000	0.000	0.000
17	A	219	ALA	0	-0.009	-0.005	11.381	-0.038	-0.038	0.000	0.000	0.000	0.000
18	A	220	THR	0	0.018	0.012	14.438	-0.040	-0.040	0.000	0.000	0.000	0.000
19	A	221	ASP	-1	-0.866	-0.915	8.970	0.752	0.752	0.000	0.000	0.000	0.000
20	A	222	GLN	0	-0.019	-0.006	11.162	-0.036	-0.036	0.000	0.000	0.000	0.000
21	A	223	PHE	0	-0.012	-0.033	6.253	-0.086	-0.086	0.000	0.000	0.000	0.000
22	A	224	GLY	0	0.030	0.024	7.439	0.070	0.070	0.000	0.000	0.000	0.000
23	A	225	CYS	0	-0.031	-0.004	8.539	-0.088	-0.088	0.000	0.000	0.000	0.000
24	A	226	ARG	1	0.925	0.953	9.367	-0.219	-0.219	0.000	0.000	0.000	0.000
25	A	227	PHE	0	-0.029	-0.004	5.575	-0.093	-0.093	0.000	0.000	0.000	0.000
26	A	228	LEU	0	0.025	0.004	8.116	-0.090	-0.090	0.000	0.000	0.000	0.000
27	A	229	GLN	0	-0.010	-0.014	11.154	-0.040	-0.040	0.000	0.000	0.000	0.000
28	A	230	LYS	1	0.997	1.005	8.029	0.158	0.158	0.000	0.000	0.000	0.000
29	A	231	LYS	1	0.923	0.978	7.972	-0.066	-0.066	0.000	0.000	0.000	0.000
30	A	232	LEU	0	-0.008	0.008	12.168	-0.026	-0.026	0.000	0.000	0.000	0.000
31	A	233	GLU	-1	-0.920	-0.949	14.842	0.037	0.037	0.000	0.000	0.000	0.000
32	A	234	THR	0	-0.050	-0.034	13.142	-0.037	-0.037	0.000	0.000	0.000	0.000
33	A	235	PRO	0	0.002	-0.006	15.544	0.014	0.014	0.000	0.000	0.000	0.000
34	A	236	SER	0	-0.006	-0.013	16.079	0.002	0.002	0.000	0.000	0.000	0.000
35	A	237	GLU	-1	-0.915	-0.968	12.402	0.040	0.040	0.000	0.000	0.000	0.000
36	A	238	SER	0	-0.051	0.000	16.294	0.029	0.029	0.000	0.000	0.000	0.000
37	A	239	ASN	0	0.052	-0.001	17.716	0.021	0.021	0.000	0.000	0.000	0.000
38	A	240	MET	0	0.027	0.025	15.763	0.005	0.005	0.000	0.000	0.000	0.000
39	A	241	VAL	0	0.006	-0.007	12.544	0.022	0.022	0.000	0.000	0.000	0.000
40	A	242	ARG	1	0.844	0.926	15.768	-0.068	-0.068	0.000	0.000	0.000	0.000
41	A	243	ASP	-1	-0.844	-0.933	18.629	0.116	0.116	0.000	0.000	0.000	0.000
42	A	244	LEU	0	-0.057	-0.028	15.939	0.002	0.002	0.000	0.000	0.000	0.000
43	A	245	MET	0	-0.011	0.011	14.257	0.009	0.009	0.000	0.000	0.000	0.000
44	A	246	TYR	0	-0.031	-0.038	17.334	0.002	0.002	0.000	0.000	0.000	0.000
45	A	247	GLU	-1	-0.842	-0.930	20.989	0.126	0.126	0.000	0.000	0.000	0.000
46	A	248	GLN	0	-0.006	-0.003	16.909	0.025	0.025	0.000	0.000	0.000	0.000
47	A	249	ILE	0	-0.028	-0.020	17.530	0.005	0.005	0.000	0.000	0.000	0.000
48	A	250	LYS	1	0.874	0.943	20.599	-0.136	-0.136	0.000	0.000	0.000	0.000
49	A	251	PRO	0	-0.050	-0.021	23.311	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	252	PHE	0	0.000	0.004	21.832	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	253	PHE	0	0.042	0.024	22.718	0.006	0.006	0.000	0.000	0.000	0.000
52	A	254	LEU	0	0.003	-0.001	24.843	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	255	ASP	-1	-0.878	-0.950	23.159	0.156	0.156	0.000	0.000	0.000	0.000
54	A	256	LEU	0	-0.009	-0.016	18.612	0.007	0.007	0.000	0.000	0.000	0.000
55	A	257	ILE	0	-0.034	-0.006	21.649	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	258	LEU	0	-0.017	-0.020	24.249	-0.012	-0.012	0.000	0.000	0.000	0.000
57	A	259	ASP	-1	-0.796	-0.875	18.196	0.242	0.242	0.000	0.000	0.000	0.000
58	A	260	PRO	0	0.002	-0.002	18.803	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	261	PHE	0	-0.022	-0.030	14.734	-0.012	-0.012	0.000	0.000	0.000	0.000
60	A	262	GLY	0	0.069	0.031	16.848	0.003	0.003	0.000	0.000	0.000	0.000
61	A	263	ASN	0	-0.047	-0.031	18.195	-0.020	-0.020	0.000	0.000	0.000	0.000
62	A	264	TYR	0	-0.048	-0.019	16.914	-0.025	-0.025	0.000	0.000	0.000	0.000
63	A	265	LEU	0	0.032	0.009	14.706	-0.013	-0.013	0.000	0.000	0.000	0.000
64	A	266	VAL	0	0.013	0.010	17.400	-0.017	-0.017	0.000	0.000	0.000	0.000
65	A	267	GLN	0	-0.032	-0.026	21.013	-0.025	-0.025	0.000	0.000	0.000	0.000
66	A	268	LYS	1	0.886	0.958	16.753	-0.094	-0.094	0.000	0.000	0.000	0.000
67	A	269	LEU	0	0.071	0.019	18.525	-0.012	-0.012	0.000	0.000	0.000	0.000
68	A	270	CYS	0	-0.094	-0.028	20.710	-0.012	-0.012	0.000	0.000	0.000	0.000
69	A	271	ASP	-1	-0.875	-0.929	22.068	0.062	0.062	0.000	0.000	0.000	0.000
70	A	272	TYR	0	-0.036	-0.033	19.314	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	273	LEU	0	-0.070	-0.018	22.560	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	274	THR	0	0.044	0.032	24.781	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	275	ALA	0	0.080	0.028	27.847	0.003	0.003	0.000	0.000	0.000	0.000
74	A	276	GLU	-1	-0.940	-0.974	30.735	0.067	0.067	0.000	0.000	0.000	0.000
75	A	277	GLN	0	0.011	0.008	23.610	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	278	LYS	1	0.867	0.952	27.357	-0.067	-0.067	0.000	0.000	0.000	0.000
77	A	279	THR	0	0.000	-0.008	28.806	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	280	LEU	0	0.019	0.030	28.484	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	281	LEU	0	-0.002	0.011	25.409	0.002	0.002	0.000	0.000	0.000	0.000
80	A	282	ILE	0	-0.013	-0.018	28.555	0.001	0.001	0.000	0.000	0.000	0.000
81	A	283	GLN	0	-0.034	-0.037	31.649	0.000	0.000	0.000	0.000	0.000	0.000
82	A	284	THR	0	-0.066	-0.028	28.816	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	285	ILE	0	0.011	0.004	28.375	0.000	0.000	0.000	0.000	0.000	0.000
84	A	286	TYR	0	-0.022	0.000	31.709	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	287	PRO	0	0.016	0.010	34.794	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	288	ASN	0	-0.001	-0.004	32.499	0.002	0.002	0.000	0.000	0.000	0.000
87	A	289	VAL	0	0.055	0.030	33.661	0.003	0.003	0.000	0.000	0.000	0.000
88	A	290	PHE	0	0.037	0.043	34.776	0.000	0.000	0.000	0.000	0.000	0.000
89	A	291	GLN	0	0.043	0.010	30.804	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	292	ILE	0	-0.017	-0.006	29.151	0.003	0.003	0.000	0.000	0.000	0.000
91	A	293	SER	0	-0.024	-0.050	30.841	0.001	0.001	0.000	0.000	0.000	0.000
92	A	294	ILE	0	0.015	0.015	33.337	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	295	ASN	0	0.005	0.028	27.168	0.005	0.005	0.000	0.000	0.000	0.000
94	A	296	GLN	0	-0.006	-0.011	26.216	0.001	0.001	0.000	0.000	0.000	0.000
95	A	297	TYR	0	-0.019	-0.006	22.726	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	298	GLY	0	0.040	0.008	25.454	0.001	0.001	0.000	0.000	0.000	0.000
97	A	299	THR	0	-0.016	-0.013	27.618	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	300	ARG	1	0.910	0.960	25.141	-0.078	-0.078	0.000	0.000	0.000	0.000
99	A	301	SER	0	0.033	0.010	24.452	0.000	0.000	0.000	0.000	0.000	0.000
100	A	302	LEU	0	0.015	0.012	26.065	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	303	GLN	0	-0.054	-0.037	29.521	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	304	LYS	1	0.857	0.948	23.652	-0.084	-0.084	0.000	0.000	0.000	0.000
103	A	305	ILE	0	0.045	0.011	26.891	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	306	ILE	0	-0.017	-0.008	29.111	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	307	ASP	-1	-0.953	-0.988	30.006	0.044	0.044	0.000	0.000	0.000	0.000
106	A	308	THR	0	-0.073	-0.036	27.405	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	309	VAL	0	-0.006	0.009	30.552	0.002	0.002	0.000	0.000	0.000	0.000
108	A	310	ASP	-1	-0.821	-0.925	31.055	0.058	0.058	0.000	0.000	0.000	0.000
109	A	311	ASN	0	-0.046	-0.036	33.944	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	312	GLU	-1	-0.795	-0.902	37.450	0.038	0.038	0.000	0.000	0.000	0.000
111	A	313	VAL	0	0.017	0.017	37.516	0.001	0.001	0.000	0.000	0.000	0.000
112	A	314	GLN	0	-0.033	-0.015	32.079	0.001	0.001	0.000	0.000	0.000	0.000
113	A	315	ILE	0	0.016	0.011	36.167	0.002	0.002	0.000	0.000	0.000	0.000
114	A	316	ASP	-1	-0.790	-0.884	38.263	0.041	0.041	0.000	0.000	0.000	0.000
115	A	317	LEU	0	-0.052	-0.017	35.645	0.000	0.000	0.000	0.000	0.000	0.000
116	A	318	ILE	0	0.013	0.001	33.605	0.001	0.001	0.000	0.000	0.000	0.000
117	A	319	ILE	0	-0.040	-0.023	37.220	0.000	0.000	0.000	0.000	0.000	0.000
118	A	320	LYS	1	0.923	0.979	40.503	-0.053	-0.053	0.000	0.000	0.000	0.000
119	A	321	GLY	0	-0.001	0.037	38.262	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	322	PHE	0	-0.028	-0.021	36.334	0.001	0.001	0.000	0.000	0.000	0.000
121	A	323	SER	0	-0.025	-0.026	41.094	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	324	GLN	0	0.029	-0.015	43.915	0.001	0.001	0.000	0.000	0.000	0.000
123	A	325	GLU	-1	-0.974	-0.968	44.277	0.048	0.048	0.000	0.000	0.000	0.000
124	A	326	PHE	0	-0.017	-0.026	40.087	0.002	0.002	0.000	0.000	0.000	0.000
125	A	327	THR	0	-0.050	-0.018	40.413	0.003	0.003	0.000	0.000	0.000	0.000
126	A	328	SER	0	0.023	0.016	42.578	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	329	ILE	0	0.088	0.031	45.033	0.001	0.001	0.000	0.000	0.000	0.000
128	A	330	GLU	-1	-0.933	-0.963	46.382	0.039	0.039	0.000	0.000	0.000	0.000
129	A	331	GLN	0	0.022	0.006	41.146	0.000	0.000	0.000	0.000	0.000	0.000
130	A	332	VAL	0	0.042	0.017	42.044	0.002	0.002	0.000	0.000	0.000	0.000
131	A	333	VAL	0	-0.013	-0.007	43.258	0.000	0.000	0.000	0.000	0.000	0.000
132	A	334	THR	0	-0.023	-0.011	40.174	0.000	0.000	0.000	0.000	0.000	0.000
133	A	335	LEU	0	-0.033	-0.020	37.306	0.001	0.001	0.000	0.000	0.000	0.000
134	A	336	ILE	0	-0.051	-0.015	39.665	0.000	0.000	0.000	0.000	0.000	0.000
135	A	337	ASN	0	0.028	-0.015	41.929	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	338	ASP	-1	-0.796	-0.876	35.909	0.057	0.057	0.000	0.000	0.000	0.000
137	A	339	LEU	0	-0.045	-0.016	33.760	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	340	ASN	0	-0.036	-0.025	31.535	0.000	0.000	0.000	0.000	0.000	0.000
139	A	341	GLY	0	0.052	0.018	33.811	0.001	0.001	0.000	0.000	0.000	0.000
140	A	342	ASN	0	-0.038	-0.027	36.014	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	343	HIS	0	-0.012	-0.007	33.613	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	344	VAL	0	0.015	0.016	32.837	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	345	ILE	0	0.018	0.013	35.324	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	346	GLN	0	0.003	-0.009	37.879	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	347	LYS	1	0.914	0.973	32.266	-0.051	-0.051	0.000	0.000	0.000	0.000
146	A	348	CYS	0	-0.013	-0.010	36.613	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	349	ILE	0	-0.047	-0.016	38.807	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	350	PHE	0	-0.019	-0.021	38.752	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	351	LYS	1	0.878	0.977	34.369	-0.045	-0.045	0.000	0.000	0.000	0.000
150	A	352	PHE	0	-0.002	-0.008	36.463	0.000	0.000	0.000	0.000	0.000	0.000
151	A	353	SER	0	0.043	0.022	41.076	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	354	PRO	0	0.106	0.028	44.710	0.001	0.001	0.000	0.000	0.000	0.000
153	A	355	SER	0	-0.070	-0.021	47.330	0.001	0.001	0.000	0.000	0.000	0.000
154	A	356	LYS	1	0.818	0.877	42.976	-0.037	-0.037	0.000	0.000	0.000	0.000
155	A	357	PHE	0	-0.042	-0.014	43.256	0.001	0.001	0.000	0.000	0.000	0.000
156	A	358	GLY	0	0.017	0.017	46.457	0.000	0.000	0.000	0.000	0.000	0.000
157	A	359	PHE	0	0.102	0.042	41.058	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	360	ILE	0	-0.010	0.006	42.743	0.000	0.000	0.000	0.000	0.000	0.000
159	A	361	ILE	0	-0.044	-0.038	46.567	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	362	ASP	-1	-0.890	-0.950	49.714	0.030	0.030	0.000	0.000	0.000	0.000
161	A	363	ALA	0	-0.003	-0.003	47.444	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	364	ILE	0	-0.016	-0.002	48.101	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	365	VAL	0	-0.076	-0.047	51.009	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	366	GLU	-1	-0.870	-0.917	52.667	0.028	0.028	0.000	0.000	0.000	0.000
165	A	367	GLN	0	-0.070	-0.043	54.500	0.000	0.000	0.000	0.000	0.000	0.000
166	A	368	ASN	0	0.023	-0.001	55.834	0.000	0.000	0.000	0.000	0.000	0.000
167	A	369	ASN	0	0.006	-0.005	50.823	0.000	0.000	0.000	0.000	0.000	0.000
168	A	370	ILE	0	0.008	0.012	51.505	0.001	0.001	0.000	0.000	0.000	0.000
169	A	371	ILE	0	-0.009	0.001	52.937	0.000	0.000	0.000	0.000	0.000	0.000
170	A	372	THR	0	0.029	0.017	48.340	0.000	0.000	0.000	0.000	0.000	0.000
171	A	373	ILE	0	0.012	0.018	47.112	0.001	0.001	0.000	0.000	0.000	0.000
172	A	374	SER	0	-0.025	-0.026	48.483	0.000	0.000	0.000	0.000	0.000	0.000
173	A	375	THR	0	-0.047	-0.025	51.007	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	376	HIS	0	0.027	0.037	42.372	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	377	LYS	1	0.923	0.959	40.966	-0.034	-0.034	0.000	0.000	0.000	0.000
176	A	378	HIS	0	-0.048	-0.033	38.875	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	379	GLY	0	0.096	0.048	42.852	0.000	0.000	0.000	0.000	0.000	0.000
178	A	380	CYS	0	-0.031	-0.001	45.263	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	381	CYS	0	-0.027	-0.013	43.151	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	382	VAL	0	-0.006	0.000	41.357	0.000	0.000	0.000	0.000	0.000	0.000
181	A	383	LEU	0	0.018	0.012	43.958	0.000	0.000	0.000	0.000	0.000	0.000
182	A	384	GLN	0	0.008	-0.004	47.192	0.000	0.000	0.000	0.000	0.000	0.000
183	A	385	LYS	1	0.873	0.953	40.798	-0.031	-0.031	0.000	0.000	0.000	0.000
184	A	386	LEU	0	0.037	0.039	45.423	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	387	LEU	0	-0.008	-0.024	46.878	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	388	SER	0	-0.106	-0.061	46.940	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	389	VAL	0	-0.013	0.000	44.894	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	390	CYS	0	-0.072	-0.003	48.147	0.000	0.000	0.000	0.000	0.000	0.000
189	A	391	THR	0	0.020	0.004	49.883	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	392	LEU	0	0.092	0.036	53.111	0.000	0.000	0.000	0.000	0.000	0.000
191	A	393	GLN	0	0.025	-0.002	56.569	0.000	0.000	0.000	0.000	0.000	0.000
192	A	394	GLN	0	-0.005	-0.007	49.801	0.000	0.000	0.000	0.000	0.000	0.000
193	A	395	ILE	0	0.060	0.029	53.710	0.000	0.000	0.000	0.000	0.000	0.000
194	A	396	PHE	0	-0.010	-0.002	55.437	0.000	0.000	0.000	0.000	0.000	0.000
195	A	397	LYS	1	0.943	0.974	55.178	-0.025	-0.025	0.000	0.000	0.000	0.000
196	A	398	ILE	0	0.038	0.023	51.513	0.000	0.000	0.000	0.000	0.000	0.000
197	A	399	SER	0	-0.014	0.030	55.746	0.000	0.000	0.000	0.000	0.000	0.000
198	A	400	VAL	0	0.037	0.018	58.586	0.000	0.000	0.000	0.000	0.000	0.000
199	A	401	LYS	1	0.924	0.974	56.662	-0.023	-0.023	0.000	0.000	0.000	0.000
200	A	402	ILE	0	-0.003	-0.007	54.586	0.000	0.000	0.000	0.000	0.000	0.000
201	A	403	VAL	0	0.008	-0.001	58.433	0.000	0.000	0.000	0.000	0.000	0.000
202	A	404	GLN	0	-0.016	-0.004	61.294	0.000	0.000	0.000	0.000	0.000	0.000
203	A	405	PHE	0	-0.047	-0.036	58.760	0.000	0.000	0.000	0.000	0.000	0.000
204	A	406	LEU	0	0.054	0.032	60.014	0.000	0.000	0.000	0.000	0.000	0.000
205	A	407	PRO	0	0.015	-0.004	61.302	0.000	0.000	0.000	0.000	0.000	0.000
206	A	408	GLY	0	-0.018	0.007	59.248	0.000	0.000	0.000	0.000	0.000	0.000
207	A	409	LEU	0	-0.031	-0.017	55.143	0.001	0.001	0.000	0.000	0.000	0.000
208	A	410	ILE	0	0.012	0.004	57.465	0.000	0.000	0.000	0.000	0.000	0.000
209	A	411	ASN	0	0.043	0.011	59.631	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	412	ASP	-1	-0.748	-0.852	53.224	0.022	0.022	0.000	0.000	0.000	0.000
211	A	413	GLN	0	-0.004	-0.014	50.504	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	414	PHE	0	-0.074	-0.051	47.410	0.000	0.000	0.000	0.000	0.000	0.000
213	A	415	GLY	0	0.064	0.012	51.533	0.000	0.000	0.000	0.000	0.000	0.000
214	A	416	ASN	0	-0.051	-0.031	54.116	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	417	TYR	0	-0.009	-0.009	51.482	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	418	ILE	0	0.019	0.020	50.158	0.000	0.000	0.000	0.000	0.000	0.000
217	A	419	ILE	0	-0.018	-0.007	53.841	0.000	0.000	0.000	0.000	0.000	0.000
218	A	420	GLN	0	-0.041	-0.039	55.714	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	421	PHE	0	0.026	0.010	50.087	0.000	0.000	0.000	0.000	0.000	0.000
220	A	422	LEU	0	0.034	0.012	54.717	0.000	0.000	0.000	0.000	0.000	0.000
221	A	423	LEU	0	-0.039	-0.010	57.287	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	424	ASP	-1	-0.872	-0.939	55.921	0.014	0.014	0.000	0.000	0.000	0.000
223	A	425	ILE	0	-0.056	-0.017	54.499	0.000	0.000	0.000	0.000	0.000	0.000
224	A	426	LYS	1	0.991	0.985	57.925	-0.013	-0.013	0.000	0.000	0.000	0.000
225	A	427	GLU	-1	-0.903	-0.944	58.470	0.015	0.015	0.000	0.000	0.000	0.000
226	A	428	LEU	0	-0.025	-0.029	57.970	0.000	0.000	0.000	0.000	0.000	0.000
227	A	429	ASP	-1	-0.835	-0.920	62.107	0.013	0.013	0.000	0.000	0.000	0.000
228	A	430	PHE	0	-0.063	-0.041	63.725	0.000	0.000	0.000	0.000	0.000	0.000
229	A	431	TYR	0	0.022	-0.006	61.067	0.000	0.000	0.000	0.000	0.000	0.000
230	A	432	LEU	0	0.007	0.015	60.818	0.000	0.000	0.000	0.000	0.000	0.000
231	A	433	LEU	0	0.012	0.001	64.969	0.000	0.000	0.000	0.000	0.000	0.000
232	A	434	ALA	0	0.065	0.020	67.351	0.000	0.000	0.000	0.000	0.000	0.000
233	A	435	GLU	-1	-0.940	-0.952	65.644	0.015	0.015	0.000	0.000	0.000	0.000
234	A	436	LEU	0	-0.023	-0.030	62.466	0.000	0.000	0.000	0.000	0.000	0.000
235	A	437	PHE	0	0.010	-0.004	66.612	0.000	0.000	0.000	0.000	0.000	0.000
236	A	438	ASN	0	0.006	-0.008	69.937	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	439	ARG	1	0.900	0.960	65.837	-0.016	-0.016	0.000	0.000	0.000	0.000
238	A	440	LEU	0	-0.015	-0.008	64.777	0.000	0.000	0.000	0.000	0.000	0.000
239	A	441	SER	0	-0.025	0.011	69.266	0.000	0.000	0.000	0.000	0.000	0.000
240	A	442	ASN	0	0.013	-0.008	72.553	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	443	GLU	-1	-0.953	-0.969	68.274	0.014	0.014	0.000	0.000	0.000	0.000
242	A	444	LEU	0	-0.002	0.013	68.986	0.000	0.000	0.000	0.000	0.000	0.000
243	A	445	CYS	0	-0.023	-0.004	69.903	0.000	0.000	0.000	0.000	0.000	0.000
244	A	446	GLN	0	0.068	0.022	68.168	0.000	0.000	0.000	0.000	0.000	0.000
245	A	447	LEU	0	0.056	0.026	64.513	0.000	0.000	0.000	0.000	0.000	0.000
246	A	448	SER	0	-0.012	-0.016	65.305	0.000	0.000	0.000	0.000	0.000	0.000
247	A	449	CYS	0	-0.067	-0.025	66.644	0.000	0.000	0.000	0.000	0.000	0.000
248	A	450	LEU	0	-0.006	0.020	62.785	0.000	0.000	0.000	0.000	0.000	0.000
249	A	451	LYS	1	0.921	0.957	55.472	-0.015	-0.015	0.000	0.000	0.000	0.000
250	A	452	PHE	0	-0.025	-0.011	54.185	0.000	0.000	0.000	0.000	0.000	0.000
251	A	453	SER	0	0.072	0.002	58.759	0.000	0.000	0.000	0.000	0.000	0.000
252	A	454	SER	0	-0.049	-0.001	61.521	0.000	0.000	0.000	0.000	0.000	0.000
253	A	455	ASN	0	-0.003	-0.005	58.637	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	456	VAL	0	-0.008	0.001	59.025	0.000	0.000	0.000	0.000	0.000	0.000
255	A	457	VAL	0	-0.006	0.003	61.269	0.000	0.000	0.000	0.000	0.000	0.000
256	A	458	GLU	-1	-0.886	-0.948	62.638	0.010	0.010	0.000	0.000	0.000	0.000
257	A	459	LYS	1	0.793	0.918	57.171	-0.015	-0.015	0.000	0.000	0.000	0.000
258	A	460	PHE	0	0.011	0.008	62.269	0.000	0.000	0.000	0.000	0.000	0.000
259	A	461	ILE	0	0.029	0.011	64.915	0.000	0.000	0.000	0.000	0.000	0.000
260	A	462	LYS	1	0.933	0.959	60.951	-0.011	-0.011	0.000	0.000	0.000	0.000
261	A	463	LYS	1	0.796	0.914	61.866	-0.014	-0.014	0.000	0.000	0.000	0.000
262	A	464	LEU	0	0.007	0.012	65.284	0.000	0.000	0.000	0.000	0.000	0.000
263	A	465	PHE	0	0.007	0.003	68.544	0.000	0.000	0.000	0.000	0.000	0.000
264	A	466	ARG	1	0.928	0.969	60.178	-0.011	-0.011	0.000	0.000	0.000	0.000
265	A	467	ILE	0	-0.011	0.001	66.310	0.000	0.000	0.000	0.000	0.000	0.000
266	A	468	ILE	0	0.002	0.007	68.787	0.000	0.000	0.000	0.000	0.000	0.000
267	A	469	THR	0	-0.026	-0.026	69.955	0.000	0.000	0.000	0.000	0.000	0.000
268	A	470	GLY	0	-0.010	0.001	69.099	0.000	0.000	0.000	0.000	0.000	0.000
269	A	471	PHE	0	0.013	0.001	70.004	0.000	0.000	0.000	0.000	0.000	0.000
270	A	472	ILE	0	-0.011	-0.014	72.870	0.000	0.000	0.000	0.000	0.000	0.000
271	A	473	VAL	0	-0.001	-0.001	70.500	0.000	0.000	0.000	0.000	0.000	0.000
272	A	474	ASN	0	-0.071	-0.023	70.485	0.000	0.000	0.000	0.000	0.000	0.000
273	A	475	ASN	0	-0.044	-0.006	73.992	0.000	0.000	0.000	0.000	0.000	0.000
274	A	485	VAL	0	-0.025	-0.023	66.604	0.000	0.000	0.000	0.000	0.000	0.000
275	A	486	ALA	0	-0.021	0.002	67.184	0.000	0.000	0.000	0.000	0.000	0.000
276	A	487	SER	0	0.021	0.003	68.120	0.000	0.000	0.000	0.000	0.000	0.000
277	A	488	ASP	-1	-0.803	-0.925	70.448	0.009	0.009	0.000	0.000	0.000	0.000
278	A	489	ASP	-1	-0.931	-0.967	72.458	0.011	0.011	0.000	0.000	0.000	0.000
279	A	490	VAL	0	-0.026	-0.001	67.757	0.000	0.000	0.000	0.000	0.000	0.000
280	A	491	ILE	0	0.001	0.021	70.789	0.000	0.000	0.000	0.000	0.000	0.000
281	A	492	ASN	0	0.020	0.000	73.087	0.000	0.000	0.000	0.000	0.000	0.000
282	A	493	ALA	0	-0.008	0.005	72.262	0.000	0.000	0.000	0.000	0.000	0.000
283	A	494	SER	0	-0.015	-0.044	70.744	0.000	0.000	0.000	0.000	0.000	0.000
284	A	495	MET	0	-0.012	0.000	72.661	0.000	0.000	0.000	0.000	0.000	0.000
285	A	496	ASN	0	0.027	0.013	76.101	0.000	0.000	0.000	0.000	0.000	0.000
286	A	497	ILE	0	0.015	0.041	71.142	0.000	0.000	0.000	0.000	0.000	0.000
287	A	498	LEU	0	-0.003	0.021	72.456	0.000	0.000	0.000	0.000	0.000	0.000
288	A	499	LEU	0	0.015	0.000	74.529	0.000	0.000	0.000	0.000	0.000	0.000
289	A	500	THR	0	0.017	-0.011	76.308	0.000	0.000	0.000	0.000	0.000	0.000
290	A	501	THR	0	-0.040	-0.035	71.733	0.000	0.000	0.000	0.000	0.000	0.000
291	A	502	ILE	0	-0.015	-0.011	74.909	0.000	0.000	0.000	0.000	0.000	0.000
292	A	503	ASP	-1	-0.802	-0.850	77.151	0.008	0.008	0.000	0.000	0.000	0.000
293	A	504	ILE	0	-0.017	-0.005	74.592	0.000	0.000	0.000	0.000	0.000	0.000
294	A	505	PHE	0	0.005	-0.018	70.002	0.000	0.000	0.000	0.000	0.000	0.000
295	A	506	THR	0	-0.040	-0.034	76.095	0.000	0.000	0.000	0.000	0.000	0.000
296	A	507	VAL	0	-0.018	0.001	79.720	0.000	0.000	0.000	0.000	0.000	0.000
297	A	508	ASN	0	-0.070	-0.049	76.101	0.000	0.000	0.000	0.000	0.000	0.000
298	A	509	LEU	0	0.048	0.037	76.486	0.000	0.000	0.000	0.000	0.000	0.000
299	A	510	ASN	0	0.031	0.009	76.776	0.000	0.000	0.000	0.000	0.000	0.000
300	A	511	VAL	0	0.016	0.010	73.211	0.000	0.000	0.000	0.000	0.000	0.000
301	A	512	LEU	0	0.042	0.016	71.182	0.000	0.000	0.000	0.000	0.000	0.000
302	A	513	ILE	0	-0.047	-0.014	71.790	0.000	0.000	0.000	0.000	0.000	0.000
303	A	514	ARG	1	0.828	0.894	73.085	-0.008	-0.008	0.000	0.000	0.000	0.000
304	A	515	ASP	-1	-0.748	-0.842	67.837	0.011	0.011	0.000	0.000	0.000	0.000
305	A	516	ASN	0	-0.001	-0.011	64.842	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	517	PHE	0	-0.063	-0.039	60.737	0.000	0.000	0.000	0.000	0.000	0.000
307	A	518	GLY	0	0.076	0.027	65.340	0.000	0.000	0.000	0.000	0.000	0.000
308	A	519	ASN	0	-0.078	-0.037	66.588	0.000	0.000	0.000	0.000	0.000	0.000
309	A	520	TYR	0	-0.048	-0.016	62.737	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	521	ALA	0	0.086	0.043	66.593	0.000	0.000	0.000	0.000	0.000	0.000
311	A	522	LEU	0	-0.010	0.001	67.807	0.000	0.000	0.000	0.000	0.000	0.000
312	A	523	GLN	0	-0.037	-0.037	68.122	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	524	THR	0	-0.036	-0.020	65.818	0.000	0.000	0.000	0.000	0.000	0.000
314	A	525	LEU	0	-0.007	0.001	68.425	0.000	0.000	0.000	0.000	0.000	0.000
315	A	526	LEU	0	0.013	0.000	71.622	0.000	0.000	0.000	0.000	0.000	0.000
316	A	527	ASP	-1	-0.948	-0.966	68.488	0.007	0.007	0.000	0.000	0.000	0.000
317	A	528	VAL	0	0.057	0.031	71.700	0.000	0.000	0.000	0.000	0.000	0.000
318	A	529	LYS	1	0.898	0.938	67.155	-0.006	-0.006	0.000	0.000	0.000	0.000
319	A	530	ASN	0	-0.066	-0.029	67.514	0.000	0.000	0.000	0.000	0.000	0.000
320	A	531	TYR	0	-0.004	-0.019	69.943	0.000	0.000	0.000	0.000	0.000	0.000
321	A	532	SER	0	0.033	0.025	73.400	0.000	0.000	0.000	0.000	0.000	0.000
322	A	533	PRO	0	-0.003	-0.004	72.866	0.000	0.000	0.000	0.000	0.000	0.000
323	A	534	LEU	0	-0.037	-0.009	74.362	0.000	0.000	0.000	0.000	0.000	0.000
324	A	535	LEU	0	-0.049	0.000	77.742	0.000	0.000	0.000	0.000	0.000	0.000
325	A	553	ASN	0	0.024	-0.011	81.202	0.000	0.000	0.000	0.000	0.000	0.000
326	A	554	TYR	0	0.075	0.027	79.665	0.000	0.000	0.000	0.000	0.000	0.000
327	A	555	GLY	0	0.018	0.020	81.396	0.000	0.000	0.000	0.000	0.000	0.000
328	A	556	ASN	0	0.007	-0.002	84.840	0.000	0.000	0.000	0.000	0.000	0.000
329	A	557	PHE	0	0.079	0.043	76.550	0.000	0.000	0.000	0.000	0.000	0.000
330	A	558	CYS	0	-0.010	-0.006	80.275	0.000	0.000	0.000	0.000	0.000	0.000
331	A	559	ASN	0	-0.014	0.007	81.748	0.000	0.000	0.000	0.000	0.000	0.000
332	A	560	ASP	-1	-0.881	-0.947	83.117	0.007	0.007	0.000	0.000	0.000	0.000
333	A	561	PHE	0	-0.019	-0.027	75.826	0.000	0.000	0.000	0.000	0.000	0.000
334	A	562	SER	0	0.008	-0.006	80.907	0.000	0.000	0.000	0.000	0.000	0.000
335	A	563	LEU	0	-0.008	0.016	82.540	0.000	0.000	0.000	0.000	0.000	0.000
336	A	564	LYS	1	0.846	0.887	81.241	-0.008	-0.008	0.000	0.000	0.000	0.000
337	A	565	ILE	0	-0.017	0.000	76.029	0.000	0.000	0.000	0.000	0.000	0.000
338	A	566	GLY	0	0.047	0.023	80.094	0.000	0.000	0.000	0.000	0.000	0.000
339	A	567	ASN	0	-0.012	-0.016	82.926	0.000	0.000	0.000	0.000	0.000	0.000
340	A	568	LEU	0	0.018	0.021	76.375	0.000	0.000	0.000	0.000	0.000	0.000
341	A	569	ILE	0	-0.007	0.013	77.478	0.000	0.000	0.000	0.000	0.000	0.000
342	A	570	VAL	0	-0.037	-0.027	80.693	0.000	0.000	0.000	0.000	0.000	0.000
343	A	571	LEU	0	0.054	0.037	82.302	0.000	0.000	0.000	0.000	0.000	0.000
344	A	572	THR	0	-0.037	-0.032	76.967	0.000	0.000	0.000	0.000	0.000	0.000
345	A	573	LYS	1	0.877	0.924	80.086	-0.005	-0.005	0.000	0.000	0.000	0.000
346	A	574	GLU	-1	-0.914	-0.953	81.943	0.005	0.005	0.000	0.000	0.000	0.000
347	A	575	LEU	0	0.045	0.034	79.716	0.000	0.000	0.000	0.000	0.000	0.000
348	A	576	LEU	0	-0.042	0.033	77.284	0.000	0.000	0.000	0.000	0.000	0.000
349	A	577	PRO	0	-0.027	-0.012	79.307	0.000	0.000	0.000	0.000	0.000	0.000
350	A	578	SER	0	-0.071	-0.085	80.447	0.000	0.000	0.000	0.000	0.000	0.000
351	A	579	ILE	0	0.026	0.009	74.432	0.000	0.000	0.000	0.000	0.000	0.000
352	A	580	LYS	1	0.940	0.970	75.450	-0.004	-0.004	0.000	0.000	0.000	0.000
353	A	581	THR	0	-0.018	-0.010	74.191	0.000	0.000	0.000	0.000	0.000	0.000
354	A	582	THR	0	0.004	0.018	70.986	0.000	0.000	0.000	0.000	0.000	0.000
355	A	583	SER	0	0.035	0.012	66.261	0.000	0.000	0.000	0.000	0.000	0.000
356	A	584	TYR	0	-0.020	-0.028	67.869	0.000	0.000	0.000	0.000	0.000	0.000
357	A	585	ALA	0	0.076	0.044	69.714	0.000	0.000	0.000	0.000	0.000	0.000
358	A	586	LYS	1	0.966	0.966	68.033	-0.005	-0.005	0.000	0.000	0.000	0.000
359	A	587	LYS	1	0.928	0.969	64.882	-0.008	-0.008	0.000	0.000	0.000	0.000
360	A	588	ILE	0	0.071	0.043	71.028	0.000	0.000	0.000	0.000	0.000	0.000
361	A	589	LYS	1	0.957	0.986	73.577	-0.005	-0.005	0.000	0.000	0.000	0.000
362	A	590	LEU	0	-0.027	-0.014	70.661	0.000	0.000	0.000	0.000	0.000	0.000
363	A	591	LYS	1	0.912	0.960	68.181	-0.007	-0.007	0.000	0.000	0.000	0.000
364	A	592	VAL	0	0.035	0.025	74.357	0.000	0.000	0.000	0.000	0.000	0.000
365	A	593	LYS	1	0.860	0.925	77.303	-0.004	-0.004	0.000	0.000	0.000	0.000
366	A	594	ALA	0	0.019	0.001	74.648	0.000	0.000	0.000	0.000	0.000	0.000
367	A	595	TYR	0	0.046	0.028	76.661	0.000	0.000	0.000	0.000	0.000	0.000
368	A	596	ALA	0	-0.031	-0.021	78.564	0.000	0.000	0.000	0.000	0.000	0.000
369	A	597	GLU	-1	-0.958	-0.984	77.430	0.004	0.004	0.000	0.000	0.000	0.000
370	A	598	ALA	0	-0.025	0.004	77.691	0.000	0.000	0.000	0.000	0.000	0.000
371	A	599	THR	0	-0.058	-0.015	79.786	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:203:VAL)