FMO DATABASE

FMODB ID: 17RVZ

Calculation Name: 5A7D-L-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5A7D

Chain ID: L

ChEMBL ID:

UniProt ID: Q9VB22

Base Structure: X-ray

Registration Date: 2023-09-20

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	286
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3467450.54206
FMO2-HF: Nuclear repulsion	3354248.042222
FMO2-HF: Total energy	-113202.499838
FMO2-MP2: Total energy	-113530.897155

3D Structure Molmil

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(L:306:HIS)

Summations of interaction energy for fragment #1(L:306:HIS)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-1.637	-0.224	0.001	-0.71	-0.704	0.001

Interaction energy analysis for fragmet #1(L:306:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.002 / q_NPA : -0.013

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	L	308	GLU	-1	-0.825	-0.914	3.530	-1.562	-0.149	0.001	-0.710	-0.704	0.001
4	L	309	PRO	0	0.007	0.001	6.253	-0.063	-0.063	0.000	0.000	0.000	0.000
5	L	310	VAL	0	0.027	0.005	9.597	-0.044	-0.044	0.000	0.000	0.000	0.000
6	L	311	ALA	0	0.009	-0.006	8.396	0.008	0.008	0.000	0.000	0.000	0.000
7	L	312	SER	0	-0.069	-0.030	8.961	-0.168	-0.168	0.000	0.000	0.000	0.000
8	L	313	TRP	0	0.074	0.042	10.097	0.022	0.022	0.000	0.000	0.000	0.000
9	L	314	MET	0	-0.041	-0.025	12.827	0.069	0.069	0.000	0.000	0.000	0.000
10	L	315	SER	0	-0.096	-0.053	10.302	-0.047	-0.047	0.000	0.000	0.000	0.000
11	L	316	GLU	-1	-0.885	-0.932	12.369	-0.666	-0.666	0.000	0.000	0.000	0.000
12	L	317	GLN	0	0.016	-0.009	14.718	0.093	0.093	0.000	0.000	0.000	0.000
13	L	318	ARG	1	0.819	0.929	15.264	0.769	0.769	0.000	0.000	0.000	0.000
14	L	319	TRP	0	-0.026	-0.026	16.099	0.066	0.066	0.000	0.000	0.000	0.000
15	L	320	ALA	0	0.017	0.033	19.732	0.044	0.044	0.000	0.000	0.000	0.000
16	L	321	GLY	0	0.006	-0.010	21.744	-0.006	-0.006	0.000	0.000	0.000	0.000
17	L	322	GLU	-1	-0.978	-0.975	25.470	-0.204	-0.204	0.000	0.000	0.000	0.000
18	L	323	PRO	0	-0.065	-0.023	28.685	0.005	0.005	0.000	0.000	0.000	0.000
19	L	324	GLU	-1	-0.859	-0.935	31.295	-0.155	-0.155	0.000	0.000	0.000	0.000
20	L	325	VAL	0	-0.019	-0.018	34.681	-0.005	-0.005	0.000	0.000	0.000	0.000
21	L	326	MET	0	-0.023	-0.011	32.230	0.004	0.004	0.000	0.000	0.000	0.000
22	L	327	CYS	0	-0.051	-0.026	35.879	0.001	0.001	0.000	0.000	0.000	0.000
23	L	328	THR	0	0.001	0.002	38.733	0.005	0.005	0.000	0.000	0.000	0.000
24	L	329	LEU	0	-0.022	-0.017	41.718	0.007	0.007	0.000	0.000	0.000	0.000
25	L	330	GLN	0	0.026	0.022	44.766	0.003	0.003	0.000	0.000	0.000	0.000
26	L	331	HIS	0	0.033	0.022	47.305	0.002	0.002	0.000	0.000	0.000	0.000
27	L	332	LYS	1	0.975	0.979	50.962	0.085	0.085	0.000	0.000	0.000	0.000
28	L	333	SER	0	0.016	0.006	54.552	0.002	0.002	0.000	0.000	0.000	0.000
29	L	334	ILE	0	0.076	0.031	56.318	0.002	0.002	0.000	0.000	0.000	0.000
30	L	335	ALA	0	-0.005	0.002	59.390	0.002	0.002	0.000	0.000	0.000	0.000
31	L	336	GLN	0	0.015	-0.007	60.477	0.001	0.001	0.000	0.000	0.000	0.000
32	L	337	GLU	-1	-0.781	-0.866	60.901	-0.059	-0.059	0.000	0.000	0.000	0.000
33	L	338	ALA	0	-0.008	-0.008	63.387	0.002	0.002	0.000	0.000	0.000	0.000
34	L	339	TYR	0	-0.076	-0.054	64.820	0.003	0.003	0.000	0.000	0.000	0.000
35	L	340	LYS	1	0.802	0.900	63.744	0.058	0.058	0.000	0.000	0.000	0.000
36	L	341	ASN	0	-0.017	-0.009	64.893	0.001	0.001	0.000	0.000	0.000	0.000
37	L	342	TYR	0	-0.008	-0.002	68.967	0.001	0.001	0.000	0.000	0.000	0.000
38	L	343	THR	0	-0.006	0.003	70.887	0.000	0.000	0.000	0.000	0.000	0.000
39	L	344	ILE	0	-0.015	0.012	67.664	0.001	0.001	0.000	0.000	0.000	0.000
40	L	345	THR	0	0.022	-0.006	70.933	0.000	0.000	0.000	0.000	0.000	0.000
41	L	346	THR	0	0.032	0.013	68.799	0.001	0.001	0.000	0.000	0.000	0.000
42	L	347	SER	0	0.075	0.022	65.460	0.001	0.001	0.000	0.000	0.000	0.000
43	L	348	ALA	0	0.007	0.002	67.680	0.000	0.000	0.000	0.000	0.000	0.000
44	L	349	VAL	0	0.040	0.027	69.151	0.000	0.000	0.000	0.000	0.000	0.000
45	L	350	CYS	0	0.005	0.004	68.177	0.001	0.001	0.000	0.000	0.000	0.000
46	L	351	LYS	1	0.886	0.944	63.117	0.047	0.047	0.000	0.000	0.000	0.000
47	L	352	LEU	0	-0.009	0.007	68.116	0.000	0.000	0.000	0.000	0.000	0.000
48	L	353	VAL	0	0.050	0.021	71.538	0.001	0.001	0.000	0.000	0.000	0.000
49	L	354	ARG	1	0.996	1.010	64.404	0.038	0.038	0.000	0.000	0.000	0.000
50	L	355	GLN	0	-0.005	0.006	69.251	-0.001	-0.001	0.000	0.000	0.000	0.000
51	L	356	LEU	0	0.022	0.005	70.522	0.000	0.000	0.000	0.000	0.000	0.000
52	L	357	GLN	0	0.011	0.020	71.319	0.000	0.000	0.000	0.000	0.000	0.000
53	L	358	GLN	0	-0.014	-0.023	66.123	0.000	0.000	0.000	0.000	0.000	0.000
54	L	359	GLN	0	0.019	0.012	71.582	0.000	0.000	0.000	0.000	0.000	0.000
55	L	360	ALA	0	0.061	0.049	73.970	0.001	0.001	0.000	0.000	0.000	0.000
56	L	361	LEU	0	-0.024	-0.008	71.533	0.001	0.001	0.000	0.000	0.000	0.000
57	L	362	SER	0	-0.056	-0.050	73.269	0.001	0.001	0.000	0.000	0.000	0.000
58	L	363	LEU	0	0.035	0.021	75.109	0.001	0.001	0.000	0.000	0.000	0.000
59	L	364	GLN	0	0.000	0.000	78.325	0.000	0.000	0.000	0.000	0.000	0.000
60	L	365	VAL	0	0.011	-0.003	75.146	0.001	0.001	0.000	0.000	0.000	0.000
61	L	366	HIS	0	-0.085	-0.039	78.528	0.001	0.001	0.000	0.000	0.000	0.000
62	L	367	PHE	0	0.070	0.014	80.380	0.001	0.001	0.000	0.000	0.000	0.000
63	L	368	GLU	-1	-0.791	-0.883	80.054	-0.021	-0.021	0.000	0.000	0.000	0.000
64	L	369	ARG	1	0.878	0.955	75.724	0.025	0.025	0.000	0.000	0.000	0.000
65	L	370	SER	0	0.045	0.023	82.457	0.001	0.001	0.000	0.000	0.000	0.000
66	L	371	GLU	-1	-0.764	-0.882	85.548	-0.018	-0.018	0.000	0.000	0.000	0.000
67	L	372	ARG	1	0.881	0.950	79.204	0.021	0.021	0.000	0.000	0.000	0.000
68	L	373	VAL	0	-0.010	0.000	85.021	0.000	0.000	0.000	0.000	0.000	0.000
69	L	374	LEU	0	0.016	-0.005	87.565	0.001	0.001	0.000	0.000	0.000	0.000
70	L	375	SER	0	-0.054	-0.035	88.915	0.001	0.001	0.000	0.000	0.000	0.000
71	L	376	GLY	0	0.012	0.004	90.783	0.001	0.001	0.000	0.000	0.000	0.000
72	L	377	LEU	0	-0.028	-0.008	84.545	0.000	0.000	0.000	0.000	0.000	0.000
73	L	378	GLN	0	-0.047	-0.037	82.209	-0.001	-0.001	0.000	0.000	0.000	0.000
74	L	379	ALA	0	-0.007	0.012	85.923	-0.001	-0.001	0.000	0.000	0.000	0.000
75	L	380	SER	0	0.013	0.014	85.753	0.001	0.001	0.000	0.000	0.000	0.000
76	L	381	SER	0	0.010	-0.011	88.096	0.000	0.000	0.000	0.000	0.000	0.000
77	L	382	LEU	0	0.050	0.029	90.632	0.000	0.000	0.000	0.000	0.000	0.000
78	L	383	PRO	0	0.017	-0.002	91.766	0.000	0.000	0.000	0.000	0.000	0.000
79	L	384	GLU	-1	-0.889	-0.940	84.298	-0.022	-0.022	0.000	0.000	0.000	0.000
80	L	385	ALA	0	-0.011	-0.005	87.647	-0.001	-0.001	0.000	0.000	0.000	0.000
81	L	386	LEU	0	-0.012	0.004	89.530	0.000	0.000	0.000	0.000	0.000	0.000
82	L	387	ALA	0	0.020	0.029	85.983	-0.001	-0.001	0.000	0.000	0.000	0.000
83	L	388	GLY	0	-0.002	-0.009	84.710	-0.001	-0.001	0.000	0.000	0.000	0.000
84	L	389	ALA	0	-0.012	-0.004	85.466	-0.001	-0.001	0.000	0.000	0.000	0.000
85	L	390	THR	0	-0.011	-0.012	86.274	0.000	0.000	0.000	0.000	0.000	0.000
86	L	391	GLN	0	-0.005	-0.012	81.540	-0.001	-0.001	0.000	0.000	0.000	0.000
87	L	392	LEU	0	-0.052	-0.018	82.524	-0.001	-0.001	0.000	0.000	0.000	0.000
88	L	393	LEU	0	0.007	-0.007	84.036	0.000	0.000	0.000	0.000	0.000	0.000
89	L	394	SER	0	0.011	0.010	81.493	0.000	0.000	0.000	0.000	0.000	0.000
90	L	395	HIS	0	-0.011	0.015	76.433	0.000	0.000	0.000	0.000	0.000	0.000
91	L	396	LEU	0	0.016	-0.002	80.529	-0.001	-0.001	0.000	0.000	0.000	0.000
92	L	397	ASP	-1	-0.769	-0.849	83.047	-0.025	-0.025	0.000	0.000	0.000	0.000
93	L	398	ASP	-1	-0.843	-0.918	78.459	-0.031	-0.031	0.000	0.000	0.000	0.000
94	L	399	PHE	0	-0.070	-0.030	76.648	-0.001	-0.001	0.000	0.000	0.000	0.000
95	L	400	THR	0	-0.007	-0.011	79.467	0.000	0.000	0.000	0.000	0.000	0.000
96	L	401	ALA	0	0.078	0.037	80.491	-0.001	-0.001	0.000	0.000	0.000	0.000
97	L	402	THR	0	-0.136	-0.096	74.687	-0.002	-0.002	0.000	0.000	0.000	0.000
98	L	403	LEU	0	-0.030	-0.009	76.931	-0.001	-0.001	0.000	0.000	0.000	0.000
99	L	404	GLU	-1	-0.894	-0.950	79.256	-0.029	-0.029	0.000	0.000	0.000	0.000
100	L	405	ARG	1	0.858	0.941	73.701	0.035	0.035	0.000	0.000	0.000	0.000
101	L	406	ARG	1	0.821	0.894	69.507	0.038	0.038	0.000	0.000	0.000	0.000
102	L	407	GLY	0	0.008	0.017	76.312	0.000	0.000	0.000	0.000	0.000	0.000
103	L	408	VAL	0	-0.104	-0.046	78.062	0.001	0.001	0.000	0.000	0.000	0.000
104	L	409	PHE	0	0.056	0.022	80.649	0.000	0.000	0.000	0.000	0.000	0.000
105	L	410	PHE	0	0.009	-0.005	83.660	0.000	0.000	0.000	0.000	0.000	0.000
106	L	411	ASN	0	-0.010	-0.005	86.508	0.000	0.000	0.000	0.000	0.000	0.000
107	L	412	ASP	-1	-0.794	-0.878	88.397	-0.023	-0.023	0.000	0.000	0.000	0.000
108	L	413	ALA	0	0.009	0.008	90.424	0.000	0.000	0.000	0.000	0.000	0.000
109	L	414	LYS	1	0.892	0.945	88.932	0.025	0.025	0.000	0.000	0.000	0.000
110	L	415	ILE	0	0.000	-0.007	93.390	0.000	0.000	0.000	0.000	0.000	0.000
111	L	416	GLU	-1	-0.875	-0.946	92.796	-0.019	-0.019	0.000	0.000	0.000	0.000
112	L	417	ARG	1	0.745	0.833	88.547	0.023	0.023	0.000	0.000	0.000	0.000
113	L	418	ARG	1	0.786	0.849	92.573	0.020	0.020	0.000	0.000	0.000	0.000
114	L	419	ARG	1	0.859	0.928	95.909	0.017	0.017	0.000	0.000	0.000	0.000
115	L	420	TYR	0	0.041	0.010	89.125	0.000	0.000	0.000	0.000	0.000	0.000
116	L	421	GLU	-1	-0.801	-0.892	92.297	-0.022	-0.022	0.000	0.000	0.000	0.000
117	L	422	GLN	0	-0.015	0.001	94.944	0.000	0.000	0.000	0.000	0.000	0.000
118	L	423	HIS	1	0.849	0.907	97.352	0.017	0.017	0.000	0.000	0.000	0.000
119	L	424	LEU	0	-0.009	0.008	91.158	0.000	0.000	0.000	0.000	0.000	0.000
120	L	425	GLU	-1	-0.834	-0.885	95.705	-0.019	-0.019	0.000	0.000	0.000	0.000
121	L	426	GLN	0	-0.045	-0.002	97.622	0.000	0.000	0.000	0.000	0.000	0.000
122	L	427	ILE	0	-0.035	-0.008	96.447	0.000	0.000	0.000	0.000	0.000	0.000
123	L	445	ASN	0	-0.016	-0.012	99.779	0.000	0.000	0.000	0.000	0.000	0.000
124	L	446	LEU	0	0.004	-0.003	93.523	0.000	0.000	0.000	0.000	0.000	0.000
125	L	447	GLU	-1	-0.761	-0.884	95.432	-0.015	-0.015	0.000	0.000	0.000	0.000
126	L	448	SER	0	-0.036	-0.032	96.951	0.000	0.000	0.000	0.000	0.000	0.000
127	L	449	LEU	0	-0.011	0.001	93.838	0.000	0.000	0.000	0.000	0.000	0.000
128	L	450	LEU	0	0.000	0.002	90.612	-0.001	-0.001	0.000	0.000	0.000	0.000
129	L	451	ASP	-1	-0.898	-0.946	92.702	-0.015	-0.015	0.000	0.000	0.000	0.000
130	L	452	ASP	-1	-0.827	-0.910	94.235	-0.018	-0.018	0.000	0.000	0.000	0.000
131	L	453	VAL	0	-0.024	-0.004	88.039	-0.001	-0.001	0.000	0.000	0.000	0.000
132	L	454	GLN	0	-0.020	-0.012	89.628	0.000	0.000	0.000	0.000	0.000	0.000
133	L	455	LEU	0	-0.022	-0.010	90.683	0.000	0.000	0.000	0.000	0.000	0.000
134	L	456	LEU	0	0.026	0.011	88.176	0.000	0.000	0.000	0.000	0.000	0.000
135	L	457	LYS	1	0.771	0.899	83.698	0.019	0.019	0.000	0.000	0.000	0.000
136	L	458	ARG	1	0.934	0.964	86.818	0.017	0.017	0.000	0.000	0.000	0.000
137	L	459	HIS	0	0.033	0.009	88.784	0.000	0.000	0.000	0.000	0.000	0.000
138	L	460	THR	0	0.000	-0.017	83.483	-0.001	-0.001	0.000	0.000	0.000	0.000
139	L	461	LEU	0	-0.037	-0.013	83.997	-0.001	-0.001	0.000	0.000	0.000	0.000
140	L	462	ILE	0	-0.019	-0.014	84.680	0.000	0.000	0.000	0.000	0.000	0.000
141	L	463	THR	0	0.015	0.008	85.231	0.000	0.000	0.000	0.000	0.000	0.000
142	L	464	LEU	0	-0.024	-0.014	79.622	-0.001	-0.001	0.000	0.000	0.000	0.000
143	L	465	ARG	1	0.871	0.943	81.693	0.020	0.020	0.000	0.000	0.000	0.000
144	L	466	LEU	0	0.050	0.031	82.816	0.000	0.000	0.000	0.000	0.000	0.000
145	L	467	ILE	0	-0.022	-0.001	79.491	-0.001	-0.001	0.000	0.000	0.000	0.000
146	L	468	PHE	0	-0.010	-0.027	75.846	-0.001	-0.001	0.000	0.000	0.000	0.000
147	L	469	GLU	-1	-0.817	-0.889	78.955	-0.023	-0.023	0.000	0.000	0.000	0.000
148	L	470	ARG	1	0.937	0.967	79.995	0.029	0.029	0.000	0.000	0.000	0.000
149	L	471	LEU	0	-0.052	-0.023	76.004	-0.001	-0.001	0.000	0.000	0.000	0.000
150	L	472	VAL	0	-0.001	-0.001	75.735	-0.001	-0.001	0.000	0.000	0.000	0.000
151	L	473	ARG	1	0.823	0.900	77.255	0.023	0.023	0.000	0.000	0.000	0.000
152	L	474	VAL	0	-0.032	-0.013	75.662	0.000	0.000	0.000	0.000	0.000	0.000
153	L	475	LEU	0	0.005	0.013	70.726	-0.001	-0.001	0.000	0.000	0.000	0.000
154	L	476	VAL	0	0.025	0.003	74.592	0.000	0.000	0.000	0.000	0.000	0.000
155	L	477	ILE	0	0.048	0.031	76.881	0.000	0.000	0.000	0.000	0.000	0.000
156	L	478	SER	0	-0.037	-0.036	73.059	-0.001	-0.001	0.000	0.000	0.000	0.000
157	L	479	ILE	0	-0.060	-0.002	72.099	-0.001	-0.001	0.000	0.000	0.000	0.000
158	L	480	GLU	-1	-0.778	-0.842	74.199	-0.024	-0.024	0.000	0.000	0.000	0.000
159	L	481	GLN	0	0.004	0.012	76.477	0.001	0.001	0.000	0.000	0.000	0.000
160	L	482	SER	0	-0.068	-0.056	71.247	-0.002	-0.002	0.000	0.000	0.000	0.000
161	L	483	GLN	0	-0.020	-0.009	71.921	0.000	0.000	0.000	0.000	0.000	0.000
162	L	484	CYS	0	-0.002	0.009	65.811	-0.001	-0.001	0.000	0.000	0.000	0.000
163	L	485	ASP	-1	-0.730	-0.856	66.364	-0.032	-0.032	0.000	0.000	0.000	0.000
164	L	486	LEU	0	-0.014	-0.006	60.920	0.000	0.000	0.000	0.000	0.000	0.000
165	L	487	LEU	0	0.023	-0.003	64.438	0.000	0.000	0.000	0.000	0.000	0.000
166	L	488	LEU	0	0.041	0.038	66.801	0.000	0.000	0.000	0.000	0.000	0.000
167	L	489	ARG	1	0.874	0.922	62.880	0.035	0.035	0.000	0.000	0.000	0.000
168	L	490	ALA	0	-0.013	0.006	64.041	0.000	0.000	0.000	0.000	0.000	0.000
169	L	491	ASN	0	0.018	-0.002	65.297	0.000	0.000	0.000	0.000	0.000	0.000
170	L	492	ILE	0	0.067	0.030	68.137	0.001	0.001	0.000	0.000	0.000	0.000
171	L	493	ASN	0	-0.007	-0.017	64.037	0.001	0.001	0.000	0.000	0.000	0.000
172	L	494	MET	0	-0.061	-0.007	65.961	-0.001	-0.001	0.000	0.000	0.000	0.000
173	L	495	VAL	0	0.039	0.032	67.538	0.000	0.000	0.000	0.000	0.000	0.000
174	L	496	ALA	0	0.025	0.016	66.739	0.001	0.001	0.000	0.000	0.000	0.000
175	L	497	THR	0	-0.091	-0.061	64.266	0.000	0.000	0.000	0.000	0.000	0.000
176	L	498	LEU	0	-0.093	-0.060	66.499	0.000	0.000	0.000	0.000	0.000	0.000
177	L	499	MET	0	-0.006	0.019	69.824	0.000	0.000	0.000	0.000	0.000	0.000
178	L	500	ASN	0	-0.041	-0.007	64.390	0.001	0.001	0.000	0.000	0.000	0.000
179	L	501	ILE	0	-0.026	-0.018	66.056	0.001	0.001	0.000	0.000	0.000	0.000
180	L	502	ASP	-1	-0.729	-0.832	69.930	-0.023	-0.023	0.000	0.000	0.000	0.000
181	L	503	TYR	0	-0.032	-0.040	69.341	0.000	0.000	0.000	0.000	0.000	0.000
182	L	504	ASP	-1	-0.853	-0.924	75.814	-0.020	-0.020	0.000	0.000	0.000	0.000
183	L	505	GLY	0	-0.056	-0.019	78.605	0.000	0.000	0.000	0.000	0.000	0.000
184	L	506	PHE	0	-0.013	-0.029	79.224	0.000	0.000	0.000	0.000	0.000	0.000
185	L	507	ARG	1	0.838	0.930	73.959	0.024	0.024	0.000	0.000	0.000	0.000
186	L	508	SER	0	-0.010	0.013	75.578	0.000	0.000	0.000	0.000	0.000	0.000
187	L	509	LEU	0	0.016	-0.011	73.259	0.000	0.000	0.000	0.000	0.000	0.000
188	L	510	SER	0	-0.011	-0.028	77.003	0.000	0.000	0.000	0.000	0.000	0.000
189	L	511	ASP	-1	-0.818	-0.901	78.120	-0.020	-0.020	0.000	0.000	0.000	0.000
190	L	512	ALA	0	0.030	0.023	78.740	0.000	0.000	0.000	0.000	0.000	0.000
191	L	513	PHE	0	0.010	-0.013	73.310	-0.001	-0.001	0.000	0.000	0.000	0.000
192	L	514	VAL	0	-0.003	0.010	79.055	0.000	0.000	0.000	0.000	0.000	0.000
193	L	515	GLN	0	-0.008	-0.005	82.219	0.001	0.001	0.000	0.000	0.000	0.000
194	L	516	ASN	0	-0.085	-0.069	80.521	0.000	0.000	0.000	0.000	0.000	0.000
195	L	517	GLU	-1	-0.844	-0.897	81.651	-0.021	-0.021	0.000	0.000	0.000	0.000
196	L	518	ALA	0	0.025	0.007	76.832	0.000	0.000	0.000	0.000	0.000	0.000
197	L	519	VAL	0	-0.014	-0.002	77.609	0.000	0.000	0.000	0.000	0.000	0.000
198	L	520	ARG	1	0.833	0.884	79.177	0.022	0.022	0.000	0.000	0.000	0.000
199	L	521	THR	0	-0.052	-0.048	76.289	0.000	0.000	0.000	0.000	0.000	0.000
200	L	522	LEU	0	-0.065	-0.046	72.513	-0.001	-0.001	0.000	0.000	0.000	0.000
201	L	523	LEU	0	0.015	-0.002	75.516	0.000	0.000	0.000	0.000	0.000	0.000
202	L	524	VAL	0	0.019	0.026	78.123	0.000	0.000	0.000	0.000	0.000	0.000
203	L	525	VAL	0	-0.045	-0.017	72.382	0.000	0.000	0.000	0.000	0.000	0.000
204	L	526	VAL	0	-0.040	-0.034	72.458	-0.001	-0.001	0.000	0.000	0.000	0.000
205	L	527	LEU	0	-0.009	0.012	74.430	0.001	0.001	0.000	0.000	0.000	0.000
206	L	528	ASP	-1	-0.859	-0.931	76.535	-0.021	-0.021	0.000	0.000	0.000	0.000
207	L	529	HIS	0	-0.093	-0.038	68.770	0.000	0.000	0.000	0.000	0.000	0.000
208	L	530	LYS	1	0.928	0.949	69.385	0.030	0.030	0.000	0.000	0.000	0.000
209	L	531	GLN	0	-0.025	-0.013	64.656	-0.001	-0.001	0.000	0.000	0.000	0.000
210	L	532	SER	0	0.059	0.003	66.259	0.000	0.000	0.000	0.000	0.000	0.000
211	L	533	SER	0	0.022	-0.004	62.932	0.000	0.000	0.000	0.000	0.000	0.000
212	L	534	VAL	0	-0.047	-0.026	64.951	-0.001	-0.001	0.000	0.000	0.000	0.000
213	L	535	ARG	1	0.775	0.866	67.428	0.022	0.022	0.000	0.000	0.000	0.000
214	L	536	ALA	0	0.016	0.012	65.448	0.001	0.001	0.000	0.000	0.000	0.000
215	L	537	LEU	0	-0.054	-0.027	62.700	0.000	0.000	0.000	0.000	0.000	0.000
216	L	538	ALA	0	0.040	0.021	66.798	0.000	0.000	0.000	0.000	0.000	0.000
217	L	539	LEU	0	0.025	0.015	69.789	0.000	0.000	0.000	0.000	0.000	0.000
218	L	540	ARG	1	0.906	0.951	63.243	0.031	0.031	0.000	0.000	0.000	0.000
219	L	541	ALA	0	-0.008	-0.005	68.499	0.000	0.000	0.000	0.000	0.000	0.000
220	L	542	LEU	0	0.036	0.026	70.430	0.000	0.000	0.000	0.000	0.000	0.000
221	L	543	ALA	0	0.030	0.026	70.025	0.001	0.001	0.000	0.000	0.000	0.000
222	L	544	THR	0	-0.085	-0.058	68.445	0.000	0.000	0.000	0.000	0.000	0.000
223	L	545	LEU	0	0.021	-0.002	71.486	0.000	0.000	0.000	0.000	0.000	0.000
224	L	546	CYS	0	-0.087	-0.038	74.824	0.001	0.001	0.000	0.000	0.000	0.000
225	L	547	CYS	0	-0.057	-0.022	74.435	0.001	0.001	0.000	0.000	0.000	0.000
226	L	548	ALA	0	0.049	0.026	76.317	0.001	0.001	0.000	0.000	0.000	0.000
227	L	549	PRO	0	0.039	0.000	79.976	0.000	0.000	0.000	0.000	0.000	0.000
228	L	550	GLN	0	-0.027	-0.012	83.024	0.001	0.001	0.000	0.000	0.000	0.000
229	L	551	ALA	0	0.031	0.022	79.282	0.000	0.000	0.000	0.000	0.000	0.000
230	L	552	ILE	0	0.045	0.026	79.046	0.000	0.000	0.000	0.000	0.000	0.000
231	L	553	ASN	0	0.017	0.005	81.754	0.001	0.001	0.000	0.000	0.000	0.000
232	L	554	GLN	0	-0.023	0.000	82.326	0.000	0.000	0.000	0.000	0.000	0.000
233	L	555	LEU	0	0.034	0.013	77.856	0.000	0.000	0.000	0.000	0.000	0.000
234	L	556	GLY	0	-0.010	-0.012	82.152	0.000	0.000	0.000	0.000	0.000	0.000
235	L	557	SER	0	-0.049	-0.041	84.912	0.000	0.000	0.000	0.000	0.000	0.000
236	L	558	CYS	0	-0.085	-0.036	83.243	0.000	0.000	0.000	0.000	0.000	0.000
237	L	559	GLY	0	0.046	0.031	84.272	0.000	0.000	0.000	0.000	0.000	0.000
238	L	560	GLY	0	0.010	-0.013	80.710	0.000	0.000	0.000	0.000	0.000	0.000
239	L	561	ILE	0	-0.017	-0.018	79.627	0.000	0.000	0.000	0.000	0.000	0.000
240	L	562	GLU	-1	-0.803	-0.863	80.325	-0.012	-0.012	0.000	0.000	0.000	0.000
241	L	563	ILE	0	0.044	0.030	77.235	0.000	0.000	0.000	0.000	0.000	0.000
242	L	564	VAL	0	-0.033	-0.033	74.891	0.000	0.000	0.000	0.000	0.000	0.000
243	L	565	ARG	1	0.733	0.825	75.805	0.012	0.012	0.000	0.000	0.000	0.000
244	L	566	ASP	-1	-0.784	-0.889	77.402	-0.013	-0.013	0.000	0.000	0.000	0.000
245	L	567	ILE	0	-0.128	-0.051	71.262	0.000	0.000	0.000	0.000	0.000	0.000
246	L	568	LEU	0	-0.068	-0.043	71.352	0.000	0.000	0.000	0.000	0.000	0.000
247	L	569	GLN	0	-0.018	0.003	73.631	0.000	0.000	0.000	0.000	0.000	0.000
248	L	570	VAL	0	0.002	-0.006	75.746	-0.001	-0.001	0.000	0.000	0.000	0.000
249	L	571	GLU	-1	-0.949	-0.976	76.627	-0.012	-0.012	0.000	0.000	0.000	0.000
250	L	572	SER	-1	-0.850	-0.913	73.249	-0.010	-0.010	0.000	0.000	0.000	0.000
251	L	573	ALA	0	-0.022	-0.018	73.443	0.000	0.000	0.000	0.000	0.000	0.000
252	L	574	GLY	0	-0.023	-0.020	70.918	-0.001	-0.001	0.000	0.000	0.000	0.000
253	L	575	GLU	-1	-0.825	-0.890	69.771	-0.021	-0.021	0.000	0.000	0.000	0.000
254	L	576	ARG	1	0.832	0.937	68.582	0.018	0.018	0.000	0.000	0.000	0.000
255	L	577	GLY	0	0.052	0.016	66.181	0.001	0.001	0.000	0.000	0.000	0.000
256	L	578	ALA	0	-0.014	-0.014	61.452	-0.001	-0.001	0.000	0.000	0.000	0.000
257	L	579	ILE	0	0.012	0.007	60.752	0.001	0.001	0.000	0.000	0.000	0.000
258	L	580	GLU	-1	-0.693	-0.813	63.629	-0.021	-0.021	0.000	0.000	0.000	0.000
259	L	581	ARG	1	0.891	0.949	67.159	0.015	0.015	0.000	0.000	0.000	0.000
260	L	582	ARG	1	0.842	0.906	59.883	0.025	0.025	0.000	0.000	0.000	0.000
261	L	583	GLU	-1	-0.815	-0.900	64.609	-0.024	-0.024	0.000	0.000	0.000	0.000
262	L	584	ALA	0	0.043	0.051	67.804	0.000	0.000	0.000	0.000	0.000	0.000
263	L	585	VAL	0	0.013	0.001	68.297	0.001	0.001	0.000	0.000	0.000	0.000
264	L	586	SER	0	-0.097	-0.050	67.655	0.000	0.000	0.000	0.000	0.000	0.000
265	L	587	LEU	0	0.022	0.007	69.696	0.000	0.000	0.000	0.000	0.000	0.000
266	L	588	LEU	0	0.016	0.005	72.938	0.000	0.000	0.000	0.000	0.000	0.000
267	L	589	ALA	0	0.006	0.017	71.532	0.001	0.001	0.000	0.000	0.000	0.000
268	L	590	GLN	0	-0.026	-0.014	71.552	0.001	0.001	0.000	0.000	0.000	0.000
269	L	591	ILE	0	-0.020	-0.011	74.090	0.000	0.000	0.000	0.000	0.000	0.000
270	L	592	THR	0	-0.056	-0.054	76.592	0.001	0.001	0.000	0.000	0.000	0.000
271	L	593	ALA	0	-0.015	0.004	74.992	0.001	0.001	0.000	0.000	0.000	0.000
272	L	594	ALA	0	-0.015	-0.003	76.986	0.000	0.000	0.000	0.000	0.000	0.000
273	L	595	TRP	0	-0.042	-0.030	80.052	0.001	0.001	0.000	0.000	0.000	0.000
274	L	596	HIS	0	0.036	0.029	74.196	0.001	0.001	0.000	0.000	0.000	0.000
275	L	597	GLY	0	0.020	0.013	77.903	0.001	0.001	0.000	0.000	0.000	0.000
276	L	598	SER	0	0.024	0.000	76.632	0.001	0.001	0.000	0.000	0.000	0.000
277	L	599	GLU	-1	-0.777	-0.876	69.961	-0.008	-0.008	0.000	0.000	0.000	0.000
278	L	600	HIS	0	0.025	0.013	73.159	0.001	0.001	0.000	0.000	0.000	0.000
279	L	601	ARG	1	0.813	0.893	75.147	0.005	0.005	0.000	0.000	0.000	0.000
280	L	602	VAL	0	0.033	0.026	69.619	0.001	0.001	0.000	0.000	0.000	0.000
281	L	603	PRO	0	-0.009	0.002	69.660	0.000	0.000	0.000	0.000	0.000	0.000
282	L	604	GLY	0	0.079	0.057	70.309	0.001	0.001	0.000	0.000	0.000	0.000
283	L	605	LEU	0	-0.054	-0.027	70.327	0.001	0.001	0.000	0.000	0.000	0.000
284	L	606	ARG	1	0.787	0.870	65.163	0.007	0.007	0.000	0.000	0.000	0.000
285	L	607	ASP	-1	-0.920	-0.958	66.195	-0.001	-0.001	0.000	0.000	0.000	0.000
286	L	608	CYS	0	-0.112	-0.042	67.993	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(L:306:HIS)