FMO DATABASE

FMODB ID: 76LRK

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	OptHSide
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	-5765017.515554
FMO2-HF: Nuclear repulsion	5617329.800242
FMO2-HF: Total energy	-147687.715311
FMO2-MP2: Total energy	-148121.462183

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.
-7.339	-2.488	0.439	-2.362	-2.929	0.011

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 : -0.008 / q_NPA : -0.020

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	0.030	0.005	2.871	-5.454	-1.578	0.399	-2.016	-2.260	0.012
4	A	206	SER	0	-0.046	-0.029	2.930	-2.482	-1.611	0.041	-0.337	-0.575	-0.001
5	A	207	ALA	0	-0.044	-0.015	4.748	-0.207	-0.103	-0.001	-0.009	-0.094	0.000
6	A	208	LEU	0	-0.015	0.010	7.087	0.040	0.040	0.000	0.000	0.000	0.000
7	A	209	PRO	0	0.014	0.014	9.171	-0.052	-0.052	0.000	0.000	0.000	0.000
8	A	210	LEU	0	0.048	0.001	10.394	0.077	0.077	0.000	0.000	0.000	0.000
9	A	211	ARG	1	0.801	0.875	12.578	-0.102	-0.102	0.000	0.000	0.000	0.000
10	A	212	ASP	-1	-0.819	-0.883	13.234	0.176	0.176	0.000	0.000	0.000	0.000
11	A	213	LEU	0	-0.035	0.011	8.098	0.094	0.094	0.000	0.000	0.000	0.000
12	A	214	ASP	-1	-0.854	-0.934	11.422	0.380	0.380	0.000	0.000	0.000	0.000
13	A	215	TYR	0	0.015	-0.035	12.634	0.074	0.074	0.000	0.000	0.000	0.000
14	A	216	ILE	0	0.021	0.012	13.991	0.006	0.006	0.000	0.000	0.000	0.000
15	A	217	LYS	1	0.923	0.969	13.018	-0.388	-0.388	0.000	0.000	0.000	0.000
16	A	218	LEU	0	-0.024	-0.007	7.779	0.060	0.060	0.000	0.000	0.000	0.000
17	A	219	ALA	0	-0.010	-0.005	11.372	-0.036	-0.036	0.000	0.000	0.000	0.000
18	A	220	THR	0	0.025	0.015	14.433	-0.042	-0.042	0.000	0.000	0.000	0.000
19	A	221	ASP	-1	-0.831	-0.899	9.071	0.773	0.773	0.000	0.000	0.000	0.000
20	A	222	GLN	0	-0.002	0.018	11.105	-0.051	-0.051	0.000	0.000	0.000	0.000
21	A	223	PHE	0	-0.008	-0.031	6.235	-0.111	-0.111	0.000	0.000	0.000	0.000
22	A	224	GLY	0	0.020	0.008	7.400	0.042	0.042	0.000	0.000	0.000	0.000
23	A	225	CYS	0	-0.014	0.006	8.533	-0.117	-0.117	0.000	0.000	0.000	0.000
24	A	226	ARG	1	0.874	0.925	9.336	-0.219	-0.219	0.000	0.000	0.000	0.000
25	A	227	PHE	0	-0.033	-0.008	5.803	-0.123	-0.123	0.000	0.000	0.000	0.000
26	A	228	LEU	0	0.032	0.008	8.158	-0.100	-0.100	0.000	0.000	0.000	0.000
27	A	229	GLN	0	0.006	-0.001	11.162	-0.039	-0.039	0.000	0.000	0.000	0.000
28	A	230	LYS	1	0.998	1.005	8.672	0.241	0.241	0.000	0.000	0.000	0.000
29	A	231	LYS	1	0.840	0.914	9.123	0.066	0.066	0.000	0.000	0.000	0.000
30	A	232	LEU	0	0.003	0.013	12.175	-0.018	-0.018	0.000	0.000	0.000	0.000
31	A	233	GLU	-1	-0.888	-0.910	14.861	0.003	0.003	0.000	0.000	0.000	0.000
32	A	234	THR	0	-0.055	-0.027	13.209	-0.037	-0.037	0.000	0.000	0.000	0.000
33	A	235	PRO	0	0.014	-0.001	15.561	0.014	0.014	0.000	0.000	0.000	0.000
34	A	236	SER	0	-0.002	-0.006	15.936	0.006	0.006	0.000	0.000	0.000	0.000
35	A	237	GLU	-1	-0.837	-0.918	12.368	-0.077	-0.077	0.000	0.000	0.000	0.000
36	A	238	SER	0	-0.054	-0.014	16.264	0.030	0.030	0.000	0.000	0.000	0.000
37	A	239	ASN	0	0.051	0.001	17.703	0.022	0.022	0.000	0.000	0.000	0.000
38	A	240	MET	0	0.035	0.029	15.843	0.009	0.009	0.000	0.000	0.000	0.000
39	A	241	VAL	0	0.009	-0.006	12.513	0.022	0.022	0.000	0.000	0.000	0.000
40	A	242	ARG	1	0.804	0.891	15.723	-0.038	-0.038	0.000	0.000	0.000	0.000
41	A	243	ASP	-1	-0.814	-0.886	18.599	0.089	0.089	0.000	0.000	0.000	0.000
42	A	244	LEU	0	-0.045	-0.018	15.926	0.004	0.004	0.000	0.000	0.000	0.000
43	A	245	MET	0	-0.005	0.006	14.245	0.015	0.015	0.000	0.000	0.000	0.000
44	A	246	TYR	0	-0.036	-0.034	17.284	0.007	0.007	0.000	0.000	0.000	0.000
45	A	247	GLU	-1	-0.805	-0.899	20.946	0.109	0.109	0.000	0.000	0.000	0.000
46	A	248	GLN	0	0.007	0.005	16.255	0.025	0.025	0.000	0.000	0.000	0.000
47	A	249	ILE	0	-0.027	-0.025	17.479	0.008	0.008	0.000	0.000	0.000	0.000
48	A	250	LYS	1	0.825	0.907	20.557	-0.119	-0.119	0.000	0.000	0.000	0.000
49	A	251	PRO	0	-0.046	-0.016	23.218	-0.011	-0.011	0.000	0.000	0.000	0.000
50	A	252	PHE	0	-0.008	-0.002	21.559	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	253	PHE	0	0.034	0.025	22.763	0.006	0.006	0.000	0.000	0.000	0.000
52	A	254	LEU	0	0.009	0.002	24.829	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	255	ASP	-1	-0.876	-0.950	23.261	0.151	0.151	0.000	0.000	0.000	0.000
54	A	256	LEU	0	0.001	-0.010	18.402	0.007	0.007	0.000	0.000	0.000	0.000
55	A	257	ILE	0	-0.034	-0.005	21.651	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	258	LEU	0	-0.022	-0.024	24.236	-0.012	-0.012	0.000	0.000	0.000	0.000
57	A	259	ASP	-1	-0.793	-0.865	18.263	0.244	0.244	0.000	0.000	0.000	0.000
58	A	260	PRO	0	0.005	0.004	18.853	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	261	PHE	0	-0.042	-0.048	14.725	-0.016	-0.016	0.000	0.000	0.000	0.000
60	A	262	GLY	0	0.066	0.017	16.825	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	263	ASN	0	-0.058	-0.038	18.184	-0.024	-0.024	0.000	0.000	0.000	0.000
62	A	264	TYR	0	-0.047	-0.013	16.868	-0.026	-0.026	0.000	0.000	0.000	0.000
63	A	265	LEU	0	0.030	0.011	14.460	-0.016	-0.016	0.000	0.000	0.000	0.000
64	A	266	VAL	0	0.009	0.006	17.430	-0.018	-0.018	0.000	0.000	0.000	0.000
65	A	267	GLN	0	-0.017	-0.020	21.033	-0.025	-0.025	0.000	0.000	0.000	0.000
66	A	268	LYS	1	0.835	0.930	16.796	-0.058	-0.058	0.000	0.000	0.000	0.000
67	A	269	LEU	0	0.054	0.019	18.756	-0.013	-0.013	0.000	0.000	0.000	0.000
68	A	270	CYS	0	-0.076	-0.034	20.724	-0.010	-0.010	0.000	0.000	0.000	0.000
69	A	271	ASP	-1	-0.881	-0.917	22.084	0.048	0.048	0.000	0.000	0.000	0.000
70	A	272	TYR	0	-0.021	-0.031	19.287	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	273	LEU	0	-0.065	-0.015	22.570	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	274	THR	0	0.036	0.023	24.776	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	275	ALA	0	0.078	0.027	27.832	0.004	0.004	0.000	0.000	0.000	0.000
74	A	276	GLU	-1	-0.940	-0.958	30.356	0.053	0.053	0.000	0.000	0.000	0.000
75	A	277	GLN	0	0.008	-0.006	23.837	0.001	0.001	0.000	0.000	0.000	0.000
76	A	278	LYS	1	0.862	0.927	27.474	-0.047	-0.047	0.000	0.000	0.000	0.000
77	A	279	THR	0	-0.008	-0.022	28.798	0.000	0.000	0.000	0.000	0.000	0.000
78	A	280	LEU	0	0.026	0.030	28.569	0.000	0.000	0.000	0.000	0.000	0.000
79	A	281	LEU	0	-0.004	0.011	25.300	0.003	0.003	0.000	0.000	0.000	0.000
80	A	282	ILE	0	-0.010	-0.015	28.541	0.002	0.002	0.000	0.000	0.000	0.000
81	A	283	GLN	0	-0.039	-0.035	31.645	0.001	0.001	0.000	0.000	0.000	0.000
82	A	284	THR	0	-0.062	-0.025	28.706	0.000	0.000	0.000	0.000	0.000	0.000
83	A	285	ILE	0	0.001	-0.003	28.336	0.001	0.001	0.000	0.000	0.000	0.000
84	A	286	TYR	0	-0.011	0.000	31.704	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	287	PRO	0	0.019	0.014	34.740	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	288	ASN	0	-0.016	-0.009	32.563	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	289	VAL	0	0.046	0.023	33.656	0.003	0.003	0.000	0.000	0.000	0.000
88	A	290	PHE	0	0.035	0.033	34.760	0.000	0.000	0.000	0.000	0.000	0.000
89	A	291	GLN	0	0.050	0.014	30.845	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	292	ILE	0	-0.012	-0.005	29.092	0.004	0.004	0.000	0.000	0.000	0.000
91	A	293	SER	0	-0.015	-0.031	30.826	0.001	0.001	0.000	0.000	0.000	0.000
92	A	294	ILE	0	0.008	0.009	33.317	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	295	ASN	0	0.010	0.033	27.304	0.004	0.004	0.000	0.000	0.000	0.000
94	A	296	GLN	0	-0.001	-0.001	26.134	0.000	0.000	0.000	0.000	0.000	0.000
95	A	297	TYR	0	-0.005	-0.009	22.686	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	298	GLY	0	0.035	0.009	25.438	0.000	0.000	0.000	0.000	0.000	0.000
97	A	299	THR	0	-0.019	-0.018	27.601	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	300	ARG	1	0.912	0.963	25.055	-0.075	-0.075	0.000	0.000	0.000	0.000
99	A	301	SER	0	0.029	0.008	24.455	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	302	LEU	0	0.005	0.006	26.037	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	303	GLN	0	-0.040	-0.023	29.543	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	304	LYS	1	0.822	0.900	23.658	-0.068	-0.068	0.000	0.000	0.000	0.000
103	A	305	ILE	0	0.035	0.015	26.654	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	306	ILE	0	-0.002	-0.001	29.141	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	307	ASP	-1	-0.811	-0.915	30.236	0.035	0.035	0.000	0.000	0.000	0.000
106	A	308	THR	0	-0.093	-0.045	27.473	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	309	VAL	0	0.013	0.024	30.585	0.001	0.001	0.000	0.000	0.000	0.000
108	A	310	ASP	-1	-0.797	-0.884	31.116	0.045	0.045	0.000	0.000	0.000	0.000
109	A	311	ASN	0	-0.039	-0.030	33.955	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	312	GLU	-1	-0.766	-0.885	37.458	0.032	0.032	0.000	0.000	0.000	0.000
111	A	313	VAL	0	0.009	0.010	37.956	0.001	0.001	0.000	0.000	0.000	0.000
112	A	314	GLN	0	-0.036	-0.032	31.961	0.002	0.002	0.000	0.000	0.000	0.000
113	A	315	ILE	0	0.014	0.012	36.170	0.002	0.002	0.000	0.000	0.000	0.000
114	A	316	ASP	-1	-0.798	-0.894	38.278	0.035	0.035	0.000	0.000	0.000	0.000
115	A	317	LEU	0	-0.049	-0.009	35.623	0.001	0.001	0.000	0.000	0.000	0.000
116	A	318	ILE	0	0.007	-0.004	33.527	0.002	0.002	0.000	0.000	0.000	0.000
117	A	319	ILE	0	-0.043	-0.020	37.233	0.000	0.000	0.000	0.000	0.000	0.000
118	A	320	LYS	1	0.819	0.905	40.572	-0.047	-0.047	0.000	0.000	0.000	0.000
119	A	321	GLY	0	-0.017	0.026	38.271	0.000	0.000	0.000	0.000	0.000	0.000
120	A	322	PHE	0	-0.014	-0.023	36.240	0.001	0.001	0.000	0.000	0.000	0.000
121	A	323	SER	0	-0.025	-0.016	41.113	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	324	GLN	0	0.033	-0.011	43.927	0.001	0.001	0.000	0.000	0.000	0.000
123	A	325	GLU	-1	-0.862	-0.896	44.257	0.044	0.044	0.000	0.000	0.000	0.000
124	A	326	PHE	0	-0.031	-0.027	40.092	0.002	0.002	0.000	0.000	0.000	0.000
125	A	327	THR	0	-0.061	-0.020	40.389	0.003	0.003	0.000	0.000	0.000	0.000
126	A	328	SER	0	0.031	0.015	42.570	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	329	ILE	0	0.081	0.022	45.023	0.001	0.001	0.000	0.000	0.000	0.000
128	A	330	GLU	-1	-0.923	-0.955	46.210	0.038	0.038	0.000	0.000	0.000	0.000
129	A	331	GLN	0	0.020	0.016	40.471	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	332	VAL	0	0.036	0.014	42.032	0.001	0.001	0.000	0.000	0.000	0.000
131	A	333	VAL	0	-0.017	-0.009	43.236	0.000	0.000	0.000	0.000	0.000	0.000
132	A	334	THR	0	-0.034	-0.023	40.353	0.000	0.000	0.000	0.000	0.000	0.000
133	A	335	LEU	0	-0.032	-0.018	37.218	0.001	0.001	0.000	0.000	0.000	0.000
134	A	336	ILE	0	-0.048	-0.016	39.640	0.000	0.000	0.000	0.000	0.000	0.000
135	A	337	ASN	0	0.025	-0.017	41.898	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	338	ASP	-1	-0.757	-0.856	35.840	0.055	0.055	0.000	0.000	0.000	0.000
137	A	339	LEU	0	-0.052	-0.012	33.973	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	340	ASN	0	-0.041	-0.030	31.562	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	341	GLY	0	0.062	0.017	33.787	0.000	0.000	0.000	0.000	0.000	0.000
140	A	342	ASN	0	-0.050	-0.032	35.989	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	343	HIS	0	-0.033	-0.010	33.561	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	344	VAL	0	0.023	0.019	32.815	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	345	ILE	0	0.021	0.017	35.282	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	346	GLN	0	0.011	0.004	37.881	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	347	LYS	1	0.822	0.921	32.096	-0.043	-0.043	0.000	0.000	0.000	0.000
146	A	348	CYS	0	-0.031	-0.020	36.638	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	349	ILE	0	-0.051	-0.019	38.852	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	350	PHE	0	-0.018	-0.020	38.853	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	351	LYS	1	0.824	0.943	33.837	-0.037	-0.037	0.000	0.000	0.000	0.000
150	A	352	PHE	0	0.000	-0.012	36.573	0.000	0.000	0.000	0.000	0.000	0.000
151	A	353	SER	0	0.046	0.018	41.114	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	354	PRO	0	0.111	0.033	44.746	0.001	0.001	0.000	0.000	0.000	0.000
153	A	355	SER	0	-0.070	-0.012	47.369	0.001	0.001	0.000	0.000	0.000	0.000
154	A	356	LYS	1	0.815	0.871	42.995	-0.031	-0.031	0.000	0.000	0.000	0.000
155	A	357	PHE	0	-0.024	-0.007	43.479	0.001	0.001	0.000	0.000	0.000	0.000
156	A	358	GLY	0	0.019	0.018	46.493	0.000	0.000	0.000	0.000	0.000	0.000
157	A	359	PHE	0	0.083	0.028	41.046	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	360	ILE	0	-0.006	0.007	42.954	0.000	0.000	0.000	0.000	0.000	0.000
159	A	361	ILE	0	-0.021	-0.030	46.531	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	362	ASP	-1	-0.852	-0.932	50.030	0.027	0.027	0.000	0.000	0.000	0.000
161	A	363	ALA	0	0.003	0.006	47.428	0.000	0.000	0.000	0.000	0.000	0.000
162	A	364	ILE	0	-0.014	-0.008	47.922	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	365	VAL	0	-0.069	-0.045	50.979	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	366	GLU	-1	-0.831	-0.892	52.559	0.026	0.026	0.000	0.000	0.000	0.000
165	A	367	GLN	0	-0.083	-0.054	54.481	0.000	0.000	0.000	0.000	0.000	0.000
166	A	368	ASN	0	0.020	-0.001	55.591	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	369	ASN	0	0.019	0.006	50.856	0.000	0.000	0.000	0.000	0.000	0.000
168	A	370	ILE	0	0.015	0.014	51.481	0.001	0.001	0.000	0.000	0.000	0.000
169	A	371	ILE	0	-0.006	0.010	52.907	0.000	0.000	0.000	0.000	0.000	0.000
170	A	372	THR	0	0.019	0.020	48.399	0.000	0.000	0.000	0.000	0.000	0.000
171	A	373	ILE	0	0.015	0.019	47.100	0.001	0.001	0.000	0.000	0.000	0.000
172	A	374	SER	0	-0.029	-0.031	48.452	0.000	0.000	0.000	0.000	0.000	0.000
173	A	375	THR	0	-0.057	-0.039	50.972	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	376	HIS	0	0.027	0.033	42.385	0.000	0.000	0.000	0.000	0.000	0.000
175	A	377	LYS	1	0.873	0.928	40.391	-0.034	-0.034	0.000	0.000	0.000	0.000
176	A	378	HIS	0	-0.013	-0.013	39.109	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	379	GLY	0	0.096	0.048	42.818	0.000	0.000	0.000	0.000	0.000	0.000
178	A	380	CYS	0	-0.029	-0.002	45.229	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	381	CYS	0	-0.028	-0.011	43.085	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	382	VAL	0	-0.002	-0.001	41.297	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	383	LEU	0	0.015	0.010	43.910	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	384	GLN	0	-0.003	-0.006	47.173	0.000	0.000	0.000	0.000	0.000	0.000
183	A	385	LYS	1	0.869	0.940	40.986	-0.028	-0.028	0.000	0.000	0.000	0.000
184	A	386	LEU	0	0.032	0.028	45.362	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	387	LEU	0	-0.013	-0.025	46.832	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	388	SER	0	-0.100	-0.050	46.830	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	389	VAL	0	-0.013	-0.006	44.891	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	390	CYS	0	-0.076	0.001	48.206	0.000	0.000	0.000	0.000	0.000	0.000
189	A	391	THR	0	0.028	0.004	49.935	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	392	LEU	0	0.081	0.032	53.159	0.000	0.000	0.000	0.000	0.000	0.000
191	A	393	GLN	0	0.014	-0.004	56.620	0.000	0.000	0.000	0.000	0.000	0.000
192	A	394	GLN	0	-0.007	-0.009	49.938	0.000	0.000	0.000	0.000	0.000	0.000
193	A	395	ILE	0	0.050	0.024	53.647	0.001	0.001	0.000	0.000	0.000	0.000
194	A	396	PHE	0	-0.008	-0.005	55.439	0.000	0.000	0.000	0.000	0.000	0.000
195	A	397	LYS	1	0.890	0.953	54.076	-0.024	-0.024	0.000	0.000	0.000	0.000
196	A	398	ILE	0	0.037	0.017	51.315	0.000	0.000	0.000	0.000	0.000	0.000
197	A	399	SER	0	-0.019	0.012	55.702	0.000	0.000	0.000	0.000	0.000	0.000
198	A	400	VAL	0	0.045	0.022	58.539	0.000	0.000	0.000	0.000	0.000	0.000
199	A	401	LYS	1	0.883	0.953	56.504	-0.022	-0.022	0.000	0.000	0.000	0.000
200	A	402	ILE	0	-0.005	-0.011	54.471	0.000	0.000	0.000	0.000	0.000	0.000
201	A	403	VAL	0	0.025	0.011	58.394	0.000	0.000	0.000	0.000	0.000	0.000
202	A	404	GLN	0	0.032	0.028	61.243	0.000	0.000	0.000	0.000	0.000	0.000
203	A	405	PHE	0	-0.027	-0.022	58.779	0.000	0.000	0.000	0.000	0.000	0.000
204	A	406	LEU	0	0.059	0.034	59.984	0.000	0.000	0.000	0.000	0.000	0.000
205	A	407	PRO	0	0.023	0.003	61.268	0.000	0.000	0.000	0.000	0.000	0.000
206	A	408	GLY	0	-0.021	0.006	59.225	0.000	0.000	0.000	0.000	0.000	0.000
207	A	409	LEU	0	-0.026	-0.015	55.065	0.001	0.001	0.000	0.000	0.000	0.000
208	A	410	ILE	0	0.008	0.000	57.429	0.000	0.000	0.000	0.000	0.000	0.000
209	A	411	ASN	0	0.028	0.000	59.574	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	412	ASP	-1	-0.716	-0.846	53.174	0.022	0.022	0.000	0.000	0.000	0.000
211	A	413	GLN	0	-0.039	-0.022	50.769	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	414	PHE	0	-0.053	-0.042	47.103	0.000	0.000	0.000	0.000	0.000	0.000
213	A	415	GLY	0	0.063	0.015	51.495	0.000	0.000	0.000	0.000	0.000	0.000
214	A	416	ASN	0	-0.058	-0.033	54.110	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	417	TYR	0	-0.002	-0.006	51.102	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	418	ILE	0	0.020	0.019	50.039	0.000	0.000	0.000	0.000	0.000	0.000
217	A	419	ILE	0	-0.017	-0.009	53.792	0.000	0.000	0.000	0.000	0.000	0.000
218	A	420	GLN	0	-0.036	-0.032	55.650	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	421	PHE	0	0.035	0.013	49.939	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	422	LEU	0	0.031	0.012	54.657	0.000	0.000	0.000	0.000	0.000	0.000
221	A	423	LEU	0	-0.026	-0.004	57.227	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	424	ASP	-1	-0.852	-0.906	55.792	0.012	0.012	0.000	0.000	0.000	0.000
223	A	425	ILE	0	-0.042	-0.012	54.240	0.000	0.000	0.000	0.000	0.000	0.000
224	A	426	LYS	1	1.004	0.997	57.883	-0.010	-0.010	0.000	0.000	0.000	0.000
225	A	427	GLU	-1	-0.917	-0.956	58.365	0.012	0.012	0.000	0.000	0.000	0.000
226	A	428	LEU	0	-0.020	-0.024	57.793	0.000	0.000	0.000	0.000	0.000	0.000
227	A	429	ASP	-1	-0.812	-0.897	62.089	0.011	0.011	0.000	0.000	0.000	0.000
228	A	430	PHE	0	-0.044	-0.031	63.773	0.000	0.000	0.000	0.000	0.000	0.000
229	A	431	TYR	0	0.019	0.003	60.952	0.000	0.000	0.000	0.000	0.000	0.000
230	A	432	LEU	0	0.003	0.013	60.843	0.000	0.000	0.000	0.000	0.000	0.000
231	A	433	LEU	0	0.009	0.003	64.912	0.000	0.000	0.000	0.000	0.000	0.000
232	A	434	ALA	0	0.061	0.017	67.292	0.000	0.000	0.000	0.000	0.000	0.000
233	A	435	GLU	-1	-0.938	-0.953	65.773	0.014	0.014	0.000	0.000	0.000	0.000
234	A	436	LEU	0	-0.022	-0.029	62.360	0.000	0.000	0.000	0.000	0.000	0.000
235	A	437	PHE	0	0.010	-0.004	66.563	0.000	0.000	0.000	0.000	0.000	0.000
236	A	438	ASN	0	0.007	-0.001	69.887	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	439	ARG	1	0.823	0.917	64.995	-0.016	-0.016	0.000	0.000	0.000	0.000
238	A	440	LEU	0	0.000	-0.002	64.812	0.000	0.000	0.000	0.000	0.000	0.000
239	A	441	SER	0	-0.023	0.001	69.224	0.000	0.000	0.000	0.000	0.000	0.000
240	A	442	ASN	0	-0.010	-0.016	72.509	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	443	GLU	-1	-0.946	-0.965	68.299	0.013	0.013	0.000	0.000	0.000	0.000
242	A	444	LEU	0	0.005	0.011	68.921	0.000	0.000	0.000	0.000	0.000	0.000
243	A	445	CYS	0	-0.036	-0.012	69.859	0.000	0.000	0.000	0.000	0.000	0.000
244	A	446	GLN	0	0.068	0.024	68.119	0.000	0.000	0.000	0.000	0.000	0.000
245	A	447	LEU	0	0.046	0.025	64.571	0.000	0.000	0.000	0.000	0.000	0.000
246	A	448	SER	0	-0.007	-0.021	65.225	0.000	0.000	0.000	0.000	0.000	0.000
247	A	449	CYS	0	-0.073	-0.033	66.527	0.000	0.000	0.000	0.000	0.000	0.000
248	A	450	LEU	0	0.001	0.022	62.756	0.000	0.000	0.000	0.000	0.000	0.000
249	A	451	LYS	1	0.922	0.973	55.182	-0.015	-0.015	0.000	0.000	0.000	0.000
250	A	452	PHE	0	0.003	-0.001	53.960	0.000	0.000	0.000	0.000	0.000	0.000
251	A	453	SER	0	0.081	0.019	58.650	0.000	0.000	0.000	0.000	0.000	0.000
252	A	454	SER	0	-0.054	-0.013	61.478	0.000	0.000	0.000	0.000	0.000	0.000
253	A	455	ASN	0	-0.051	-0.037	58.593	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	456	VAL	0	-0.001	0.005	58.937	0.000	0.000	0.000	0.000	0.000	0.000
255	A	457	VAL	0	0.005	0.006	61.216	0.000	0.000	0.000	0.000	0.000	0.000
256	A	458	GLU	-1	-0.808	-0.877	62.659	0.009	0.009	0.000	0.000	0.000	0.000
257	A	459	LYS	1	0.767	0.884	57.010	-0.013	-0.013	0.000	0.000	0.000	0.000
258	A	460	PHE	0	0.011	0.010	62.206	0.000	0.000	0.000	0.000	0.000	0.000
259	A	461	ILE	0	0.021	0.005	64.855	0.000	0.000	0.000	0.000	0.000	0.000
260	A	462	LYS	1	0.838	0.906	62.045	-0.010	-0.010	0.000	0.000	0.000	0.000
261	A	463	LYS	1	0.777	0.886	61.785	-0.012	-0.012	0.000	0.000	0.000	0.000
262	A	464	LEU	0	0.006	0.013	65.214	0.000	0.000	0.000	0.000	0.000	0.000
263	A	465	PHE	0	-0.003	-0.005	68.490	0.000	0.000	0.000	0.000	0.000	0.000
264	A	466	ARG	1	0.935	0.981	60.193	-0.008	-0.008	0.000	0.000	0.000	0.000
265	A	467	ILE	0	-0.014	0.003	66.005	0.000	0.000	0.000	0.000	0.000	0.000
266	A	468	ILE	0	-0.001	0.005	68.714	0.000	0.000	0.000	0.000	0.000	0.000
267	A	469	THR	0	-0.017	-0.032	70.092	0.000	0.000	0.000	0.000	0.000	0.000
268	A	470	GLY	0	-0.016	0.001	69.091	0.000	0.000	0.000	0.000	0.000	0.000
269	A	471	PHE	0	0.018	0.001	69.994	0.000	0.000	0.000	0.000	0.000	0.000
270	A	472	ILE	0	-0.016	-0.011	72.891	0.000	0.000	0.000	0.000	0.000	0.000
271	A	473	VAL	0	-0.007	-0.006	70.592	0.000	0.000	0.000	0.000	0.000	0.000
272	A	474	ASN	0	-0.071	-0.023	70.793	0.000	0.000	0.000	0.000	0.000	0.000
273	A	475	ASN	0	-0.030	-0.001	74.074	0.000	0.000	0.000	0.000	0.000	0.000
274	A	485	VAL	0	-0.042	-0.030	66.756	0.000	0.000	0.000	0.000	0.000	0.000
275	A	486	ALA	0	-0.006	0.007	67.236	0.000	0.000	0.000	0.000	0.000	0.000
276	A	487	SER	0	0.034	0.009	68.188	0.000	0.000	0.000	0.000	0.000	0.000
277	A	488	ASP	-1	-0.822	-0.929	70.516	0.007	0.007	0.000	0.000	0.000	0.000
278	A	489	ASP	-1	-0.900	-0.948	72.775	0.009	0.009	0.000	0.000	0.000	0.000
279	A	490	VAL	0	-0.021	-0.001	67.719	0.000	0.000	0.000	0.000	0.000	0.000
280	A	491	ILE	0	0.002	0.012	70.776	0.000	0.000	0.000	0.000	0.000	0.000
281	A	492	ASN	0	-0.007	-0.014	73.057	0.000	0.000	0.000	0.000	0.000	0.000
282	A	493	ALA	0	0.009	0.013	72.203	0.000	0.000	0.000	0.000	0.000	0.000
283	A	494	SER	0	-0.009	-0.031	70.599	0.000	0.000	0.000	0.000	0.000	0.000
284	A	495	MET	0	-0.016	0.001	72.594	0.000	0.000	0.000	0.000	0.000	0.000
285	A	496	ASN	0	0.006	-0.003	76.033	0.000	0.000	0.000	0.000	0.000	0.000
286	A	497	ILE	0	0.023	0.036	71.081	0.000	0.000	0.000	0.000	0.000	0.000
287	A	498	LEU	0	0.004	0.023	72.328	0.000	0.000	0.000	0.000	0.000	0.000
288	A	499	LEU	0	0.012	0.001	74.465	0.000	0.000	0.000	0.000	0.000	0.000
289	A	500	THR	0	0.018	-0.002	76.268	0.000	0.000	0.000	0.000	0.000	0.000
290	A	501	THR	0	-0.044	-0.038	71.629	0.000	0.000	0.000	0.000	0.000	0.000
291	A	502	ILE	0	-0.016	-0.011	74.854	0.000	0.000	0.000	0.000	0.000	0.000
292	A	503	ASP	-1	-0.790	-0.851	77.093	0.007	0.007	0.000	0.000	0.000	0.000
293	A	504	ILE	0	-0.015	0.000	74.609	0.000	0.000	0.000	0.000	0.000	0.000
294	A	505	PHE	0	0.014	-0.017	69.866	0.000	0.000	0.000	0.000	0.000	0.000
295	A	506	THR	0	-0.033	-0.031	76.043	0.000	0.000	0.000	0.000	0.000	0.000
296	A	507	VAL	0	-0.022	-0.003	79.668	0.000	0.000	0.000	0.000	0.000	0.000
297	A	508	ASN	0	-0.053	-0.033	75.905	0.000	0.000	0.000	0.000	0.000	0.000
298	A	509	LEU	0	0.044	0.035	76.367	0.000	0.000	0.000	0.000	0.000	0.000
299	A	510	ASN	0	0.021	-0.007	76.649	0.000	0.000	0.000	0.000	0.000	0.000
300	A	511	VAL	0	0.011	0.006	73.101	0.000	0.000	0.000	0.000	0.000	0.000
301	A	512	LEU	0	0.044	0.018	71.137	0.000	0.000	0.000	0.000	0.000	0.000
302	A	513	ILE	0	-0.046	-0.016	71.662	0.000	0.000	0.000	0.000	0.000	0.000
303	A	514	ARG	1	0.821	0.903	72.951	-0.007	-0.007	0.000	0.000	0.000	0.000
304	A	515	ASP	-1	-0.723	-0.835	67.686	0.010	0.010	0.000	0.000	0.000	0.000
305	A	516	ASN	0	-0.041	-0.020	64.787	0.000	0.000	0.000	0.000	0.000	0.000
306	A	517	PHE	0	-0.029	-0.027	60.591	0.000	0.000	0.000	0.000	0.000	0.000
307	A	518	GLY	0	0.069	0.025	65.216	0.000	0.000	0.000	0.000	0.000	0.000
308	A	519	ASN	0	-0.083	-0.039	66.600	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	520	TYR	0	-0.045	-0.018	62.707	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	521	ALA	0	0.074	0.034	66.455	0.000	0.000	0.000	0.000	0.000	0.000
311	A	522	LEU	0	-0.005	0.007	67.736	0.000	0.000	0.000	0.000	0.000	0.000
312	A	523	GLN	0	-0.018	-0.022	67.828	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	524	THR	0	-0.036	-0.048	65.345	0.000	0.000	0.000	0.000	0.000	0.000
314	A	525	LEU	0	-0.001	0.007	68.361	0.000	0.000	0.000	0.000	0.000	0.000
315	A	526	LEU	0	0.041	0.018	71.558	0.000	0.000	0.000	0.000	0.000	0.000
316	A	527	ASP	-1	-0.869	-0.912	68.968	0.005	0.005	0.000	0.000	0.000	0.000
317	A	528	VAL	0	0.066	0.036	71.628	0.000	0.000	0.000	0.000	0.000	0.000
318	A	529	LYS	1	0.814	0.885	67.732	-0.005	-0.005	0.000	0.000	0.000	0.000
319	A	530	ASN	0	-0.077	-0.036	67.412	0.000	0.000	0.000	0.000	0.000	0.000
320	A	531	TYR	0	-0.002	-0.024	69.866	0.000	0.000	0.000	0.000	0.000	0.000
321	A	532	SER	0	0.035	0.026	73.322	0.000	0.000	0.000	0.000	0.000	0.000
322	A	533	PRO	0	0.004	0.003	72.765	0.000	0.000	0.000	0.000	0.000	0.000
323	A	534	LEU	0	-0.044	-0.014	74.243	0.000	0.000	0.000	0.000	0.000	0.000
324	A	535	LEU	0	-0.048	-0.002	77.662	0.000	0.000	0.000	0.000	0.000	0.000
325	A	553	ASN	0	0.026	-0.007	81.223	0.000	0.000	0.000	0.000	0.000	0.000
326	A	554	TYR	0	0.063	0.018	79.549	0.000	0.000	0.000	0.000	0.000	0.000
327	A	555	GLY	0	0.013	0.019	81.356	0.000	0.000	0.000	0.000	0.000	0.000
328	A	556	ASN	0	-0.039	-0.026	84.783	0.000	0.000	0.000	0.000	0.000	0.000
329	A	557	PHE	0	0.071	0.033	76.505	0.000	0.000	0.000	0.000	0.000	0.000
330	A	558	CYS	0	0.001	0.001	80.065	0.000	0.000	0.000	0.000	0.000	0.000
331	A	559	ASN	0	-0.016	0.014	81.672	0.000	0.000	0.000	0.000	0.000	0.000
332	A	560	ASP	-1	-0.838	-0.926	82.940	0.006	0.006	0.000	0.000	0.000	0.000
333	A	561	PHE	0	-0.023	-0.029	75.876	0.000	0.000	0.000	0.000	0.000	0.000
334	A	562	SER	0	0.011	-0.008	80.836	0.000	0.000	0.000	0.000	0.000	0.000
335	A	563	LEU	0	-0.011	0.015	82.467	0.000	0.000	0.000	0.000	0.000	0.000
336	A	564	LYS	1	0.844	0.890	81.162	-0.007	-0.007	0.000	0.000	0.000	0.000
337	A	565	ILE	0	-0.027	-0.007	75.925	0.000	0.000	0.000	0.000	0.000	0.000
338	A	566	GLY	0	0.042	0.024	80.027	0.000	0.000	0.000	0.000	0.000	0.000
339	A	567	ASN	0	-0.022	-0.019	82.858	0.000	0.000	0.000	0.000	0.000	0.000
340	A	568	LEU	0	0.018	0.019	76.230	0.000	0.000	0.000	0.000	0.000	0.000
341	A	569	ILE	0	-0.003	0.015	77.284	0.000	0.000	0.000	0.000	0.000	0.000
342	A	570	VAL	0	-0.038	-0.023	80.615	0.000	0.000	0.000	0.000	0.000	0.000
343	A	571	LEU	0	0.059	0.041	82.241	0.000	0.000	0.000	0.000	0.000	0.000
344	A	572	THR	0	-0.042	-0.037	76.780	0.000	0.000	0.000	0.000	0.000	0.000
345	A	573	LYS	1	0.874	0.924	79.943	-0.004	-0.004	0.000	0.000	0.000	0.000
346	A	574	GLU	-1	-0.900	-0.948	81.793	0.005	0.005	0.000	0.000	0.000	0.000
347	A	575	LEU	0	0.027	0.021	79.647	0.000	0.000	0.000	0.000	0.000	0.000
348	A	576	LEU	0	-0.042	0.007	77.343	0.000	0.000	0.000	0.000	0.000	0.000
349	A	577	PRO	0	-0.023	-0.014	79.160	0.000	0.000	0.000	0.000	0.000	0.000
350	A	578	SER	0	-0.040	-0.027	80.121	0.000	0.000	0.000	0.000	0.000	0.000
351	A	579	ILE	0	0.024	0.015	74.389	0.000	0.000	0.000	0.000	0.000	0.000
352	A	580	LYS	1	0.946	0.976	75.307	-0.004	-0.004	0.000	0.000	0.000	0.000
353	A	581	THR	0	-0.015	-0.009	74.084	0.000	0.000	0.000	0.000	0.000	0.000
354	A	582	THR	0	-0.001	0.014	70.862	0.000	0.000	0.000	0.000	0.000	0.000
355	A	583	SER	0	0.042	0.016	66.269	0.000	0.000	0.000	0.000	0.000	0.000
356	A	584	TYR	0	-0.036	-0.056	67.691	0.000	0.000	0.000	0.000	0.000	0.000
357	A	585	ALA	0	0.075	0.046	69.563	0.000	0.000	0.000	0.000	0.000	0.000
358	A	586	LYS	1	0.957	0.964	67.991	-0.005	-0.005	0.000	0.000	0.000	0.000
359	A	587	LYS	1	0.924	0.968	64.630	-0.007	-0.007	0.000	0.000	0.000	0.000
360	A	588	ILE	0	0.060	0.036	70.915	0.000	0.000	0.000	0.000	0.000	0.000
361	A	589	LYS	1	0.958	0.986	73.423	-0.004	-0.004	0.000	0.000	0.000	0.000
362	A	590	LEU	0	-0.014	-0.007	70.679	0.000	0.000	0.000	0.000	0.000	0.000
363	A	591	LYS	1	0.865	0.939	68.074	-0.006	-0.006	0.000	0.000	0.000	0.000
364	A	592	VAL	0	0.022	0.015	74.246	0.000	0.000	0.000	0.000	0.000	0.000
365	A	593	LYS	1	0.761	0.868	77.325	-0.003	-0.003	0.000	0.000	0.000	0.000
366	A	594	ALA	0	0.035	0.008	74.620	0.000	0.000	0.000	0.000	0.000	0.000
367	A	595	TYR	0	0.042	0.021	76.624	0.000	0.000	0.000	0.000	0.000	0.000
368	A	596	ALA	0	-0.030	-0.010	78.489	0.000	0.000	0.000	0.000	0.000	0.000
369	A	597	GLU	-1	-0.867	-0.926	77.792	0.003	0.003	0.000	0.000	0.000	0.000
370	A	598	ALA	0	-0.029	0.004	77.602	0.000	0.000	0.000	0.000	0.000	0.000
371	A	599	THR	0	-0.049	-0.018	79.703	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)