FMO DATABASE

FMODB ID: 4357N

Calculation Name: 3L3F-X-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3L3F

Chain ID: X

ChEMBL ID:

UniProt ID: P36037

Base Structure: X-ray

Registration Date: 2023-06-19

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	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	316
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4758925.830619
FMO2-HF: Nuclear repulsion	4633779.024235
FMO2-HF: Total energy	-125146.806385
FMO2-MP2: Total energy	-125517.03427

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(X:376:LYS)

Summations of interaction energy for fragment #1(X:376:LYS)

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.
-180.72	-177.413	0.036	-1.683	-1.66	0

Interaction energy analysis for fragmet #1(X:376:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.964 / q_NPA : 0.972

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].
3	X	378	ILE	0	-0.008	0.002	3.268	-5.887	-2.580	0.036	-1.683	-1.660
4	X	379	GLU	-1	-0.947	-0.986	5.746	-26.302	-26.302	0.000	0.000	0.000
5	X	380	PHE	0	-0.014	-0.014	8.548	0.707	0.707	0.000	0.000	0.000
6	X	381	GLU	-1	-0.792	-0.879	11.971	-15.363	-15.363	0.000	0.000	0.000
7	X	382	GLY	0	-0.006	0.013	13.625	0.626	0.626	0.000	0.000	0.000
8	X	383	LYS	1	0.874	0.939	12.208	18.843	18.843	0.000	0.000	0.000
9	X	384	THR	0	-0.013	-0.002	6.629	-1.015	-1.015	0.000	0.000	0.000
10	X	385	TYR	0	-0.010	-0.001	7.875	2.014	2.014	0.000	0.000	0.000
11	X	386	ASP	-1	-0.869	-0.923	6.249	-36.993	-36.993	0.000	0.000	0.000
12	X	387	TYR	0	-0.013	-0.005	5.831	-2.411	-2.411	0.000	0.000	0.000
13	X	388	VAL	0	0.012	-0.002	8.360	0.855	0.855	0.000	0.000	0.000
14	X	389	PHE	0	-0.047	-0.011	10.479	-0.288	-0.288	0.000	0.000	0.000
15	X	390	ASP	-1	-0.798	-0.873	12.716	-17.044	-17.044	0.000	0.000	0.000
16	X	391	VAL	0	-0.036	-0.026	15.391	0.321	0.321	0.000	0.000	0.000
17	X	392	ASP	-1	-0.895	-0.952	18.482	-12.683	-12.683	0.000	0.000	0.000
18	X	393	ILE	0	-0.053	-0.023	21.722	0.373	0.373	0.000	0.000	0.000
19	X	394	GLU	-1	-0.813	-0.870	23.952	-9.639	-9.639	0.000	0.000	0.000
20	X	395	ASP	-1	-0.909	-0.965	26.883	-9.341	-9.341	0.000	0.000	0.000
21	X	396	GLY	0	-0.020	-0.007	28.473	0.156	0.156	0.000	0.000	0.000
22	X	397	LYS	1	0.781	0.893	26.473	9.986	9.986	0.000	0.000	0.000
23	X	398	PRO	0	-0.046	-0.026	22.770	-0.163	-0.163	0.000	0.000	0.000
24	X	399	PRO	0	0.017	0.018	18.429	0.145	0.145	0.000	0.000	0.000
25	X	400	LEU	0	-0.015	0.007	19.509	-0.037	-0.037	0.000	0.000	0.000
26	X	401	LYS	1	0.836	0.905	13.307	17.634	17.634	0.000	0.000	0.000
27	X	402	LEU	0	-0.004	0.006	14.992	0.420	0.420	0.000	0.000	0.000
28	X	403	PRO	0	-0.037	-0.008	12.602	-1.039	-1.039	0.000	0.000	0.000
29	X	404	ILE	0	-0.012	-0.015	11.797	1.280	1.280	0.000	0.000	0.000
30	X	405	ASN	0	-0.013	-0.025	10.420	-4.692	-4.692	0.000	0.000	0.000
31	X	406	VAL	0	-0.001	-0.015	9.403	1.625	1.625	0.000	0.000	0.000
32	X	407	SER	0	-0.056	-0.020	12.142	0.778	0.778	0.000	0.000	0.000
33	X	408	ASP	-1	-0.858	-0.920	15.088	-18.200	-18.200	0.000	0.000	0.000
34	X	409	ASN	0	0.027	0.010	17.081	0.336	0.336	0.000	0.000	0.000
35	X	410	PRO	0	0.067	0.011	18.248	0.005	0.005	0.000	0.000	0.000
36	X	411	TYR	0	0.009	0.004	19.775	0.096	0.096	0.000	0.000	0.000
37	X	412	THR	0	-0.008	0.005	21.016	0.202	0.202	0.000	0.000	0.000
38	X	413	ALA	0	0.013	0.006	17.325	0.010	0.010	0.000	0.000	0.000
39	X	414	ALA	0	0.011	0.004	19.319	-0.075	-0.075	0.000	0.000	0.000
40	X	415	ASP	-1	-0.773	-0.854	21.589	-11.001	-11.001	0.000	0.000	0.000
41	X	416	ASN	0	-0.035	-0.018	19.779	0.597	0.597	0.000	0.000	0.000
42	X	417	PHE	0	0.005	-0.001	18.977	0.092	0.092	0.000	0.000	0.000
43	X	418	LEU	0	-0.029	-0.026	21.382	0.220	0.220	0.000	0.000	0.000
44	X	419	ALA	0	0.053	0.029	25.061	0.310	0.310	0.000	0.000	0.000
45	X	420	ARG	1	0.732	0.843	20.033	14.024	14.024	0.000	0.000	0.000
46	X	421	TYR	0	-0.046	-0.051	18.161	0.077	0.077	0.000	0.000	0.000
47	X	422	GLU	-1	-0.925	-0.945	24.946	-9.989	-9.989	0.000	0.000	0.000
48	X	423	LEU	0	-0.044	-0.006	23.889	0.320	0.320	0.000	0.000	0.000
49	X	424	PRO	0	0.013	-0.004	28.251	0.120	0.120	0.000	0.000	0.000
50	X	425	MET	0	0.070	0.025	28.304	-0.248	-0.248	0.000	0.000	0.000
51	X	426	SER	0	-0.053	-0.029	30.249	-0.124	-0.124	0.000	0.000	0.000
52	X	427	TYR	0	0.029	0.014	26.308	0.071	0.071	0.000	0.000	0.000
53	X	428	ARG	1	0.797	0.870	25.943	10.338	10.338	0.000	0.000	0.000
54	X	429	ASP	-1	-0.890	-0.956	25.142	-10.331	-10.331	0.000	0.000	0.000
55	X	430	GLN	0	0.015	0.006	24.728	-0.434	-0.434	0.000	0.000	0.000
56	X	431	VAL	0	0.033	0.022	20.492	-0.436	-0.436	0.000	0.000	0.000
57	X	432	VAL	0	0.007	0.001	20.527	-0.656	-0.656	0.000	0.000	0.000
58	X	433	GLN	0	-0.044	-0.029	20.737	-0.255	-0.255	0.000	0.000	0.000
59	X	434	PHE	0	0.022	0.012	15.572	-0.269	-0.269	0.000	0.000	0.000
60	X	435	ILE	0	0.026	0.011	15.811	-0.669	-0.669	0.000	0.000	0.000
61	X	436	LEU	0	-0.024	0.003	16.102	-0.689	-0.689	0.000	0.000	0.000
62	X	437	LYS	1	0.840	0.926	16.795	14.025	14.025	0.000	0.000	0.000
63	X	438	ASN	0	-0.052	-0.017	13.395	0.043	0.043	0.000	0.000	0.000
64	X	439	THR	0	-0.058	-0.021	12.181	-1.123	-1.123	0.000	0.000	0.000
65	X	464	MET	0	-0.020	0.002	21.963	0.382	0.382	0.000	0.000	0.000
66	X	465	LYS	1	0.828	0.906	20.866	13.861	13.861	0.000	0.000	0.000
67	X	466	VAL	0	-0.031	-0.028	21.613	-0.712	-0.712	0.000	0.000	0.000
68	X	467	LEU	0	-0.043	0.016	21.902	-0.437	-0.437	0.000	0.000	0.000
69	X	468	PRO	0	-0.003	-0.014	19.125	-0.158	-0.158	0.000	0.000	0.000
70	X	469	VAL	0	0.032	0.008	20.106	-0.729	-0.729	0.000	0.000	0.000
71	X	470	LYS	1	0.884	0.934	15.543	17.895	17.895	0.000	0.000	0.000
72	X	471	GLN	0	-0.022	-0.016	17.337	-0.362	-0.362	0.000	0.000	0.000
73	X	472	TYR	0	0.019	0.007	17.579	0.248	0.248	0.000	0.000	0.000
74	X	473	LEU	0	-0.025	-0.004	21.025	-0.147	-0.147	0.000	0.000	0.000
75	X	474	ILE	0	0.066	0.049	22.552	0.139	0.139	0.000	0.000	0.000
76	X	475	MET	0	-0.064	-0.037	25.200	0.308	0.308	0.000	0.000	0.000
77	X	476	GLU	-1	-0.797	-0.892	25.777	-11.650	-11.650	0.000	0.000	0.000
78	X	477	ASN	0	-0.024	-0.004	29.414	-0.095	-0.095	0.000	0.000	0.000
79	X	478	TYR	0	-0.022	-0.027	31.849	0.212	0.212	0.000	0.000	0.000
80	X	479	ASN	0	0.014	0.020	35.173	0.106	0.106	0.000	0.000	0.000
81	X	480	PRO	0	0.056	0.029	36.170	0.165	0.165	0.000	0.000	0.000
82	X	481	ASP	-1	-0.809	-0.902	38.298	-7.721	-7.721	0.000	0.000	0.000
83	X	482	THR	0	-0.053	-0.046	40.923	0.232	0.232	0.000	0.000	0.000
84	X	483	ILE	0	-0.012	0.002	36.648	0.174	0.174	0.000	0.000	0.000
85	X	484	PHE	0	0.030	0.018	40.979	0.136	0.136	0.000	0.000	0.000
86	X	485	ASN	0	-0.002	-0.008	42.816	0.236	0.236	0.000	0.000	0.000
87	X	486	GLY	0	-0.038	-0.015	44.725	0.174	0.174	0.000	0.000	0.000
88	X	487	ILE	0	0.039	0.019	40.718	0.134	0.134	0.000	0.000	0.000
89	X	488	VAL	0	0.024	0.018	45.316	0.153	0.153	0.000	0.000	0.000
90	X	489	LYS	1	0.921	0.962	48.217	6.445	6.445	0.000	0.000	0.000
91	X	490	ILE	0	-0.005	0.001	46.147	0.142	0.142	0.000	0.000	0.000
92	X	491	ASN	0	0.053	0.022	48.066	0.117	0.117	0.000	0.000	0.000
93	X	492	SER	0	-0.096	-0.048	50.022	0.124	0.124	0.000	0.000	0.000
94	X	493	ASN	0	-0.056	-0.028	53.025	0.179	0.179	0.000	0.000	0.000
95	X	494	GLU	-1	-0.835	-0.930	49.440	-6.157	-6.157	0.000	0.000	0.000
96	X	495	LYS	1	0.844	0.931	52.346	5.975	5.975	0.000	0.000	0.000
97	X	496	THR	0	0.000	0.021	47.175	0.012	0.012	0.000	0.000	0.000
98	X	497	PHE	0	-0.014	-0.006	43.391	-0.035	-0.035	0.000	0.000	0.000
99	X	498	ASP	-1	-0.811	-0.897	48.413	-6.369	-6.369	0.000	0.000	0.000
100	X	499	ASP	-1	-0.886	-0.972	48.734	-6.193	-6.193	0.000	0.000	0.000
101	X	500	GLU	-1	-0.946	-0.965	47.454	-6.586	-6.586	0.000	0.000	0.000
102	X	501	ILE	0	-0.014	-0.009	43.649	-0.209	-0.209	0.000	0.000	0.000
103	X	502	LEU	0	-0.033	-0.021	43.847	-0.186	-0.186	0.000	0.000	0.000
104	X	503	ALA	0	-0.023	-0.016	44.080	-0.164	-0.164	0.000	0.000	0.000
105	X	504	GLN	0	-0.014	-0.005	40.761	-0.287	-0.287	0.000	0.000	0.000
106	X	505	ILE	0	-0.005	0.017	39.719	-0.237	-0.237	0.000	0.000	0.000
107	X	506	GLY	0	0.007	0.007	39.226	-0.204	-0.204	0.000	0.000	0.000
108	X	507	GLY	0	-0.021	-0.003	39.173	-0.166	-0.166	0.000	0.000	0.000
109	X	508	ALA	0	0.080	0.039	35.614	-0.231	-0.231	0.000	0.000	0.000
110	X	509	LEU	0	0.008	-0.002	34.528	-0.269	-0.269	0.000	0.000	0.000
111	X	510	HIS	1	0.715	0.832	35.176	8.092	8.092	0.000	0.000	0.000
112	X	511	ASP	-1	-0.861	-0.924	30.685	-10.343	-10.343	0.000	0.000	0.000
113	X	512	ILE	0	0.006	0.008	29.171	-0.029	-0.029	0.000	0.000	0.000
114	X	513	ASP	-1	-0.836	-0.908	24.338	-12.527	-12.527	0.000	0.000	0.000
115	X	514	GLU	-1	-0.830	-0.914	25.260	-12.573	-12.573	0.000	0.000	0.000
116	X	515	SER	0	-0.034	-0.004	28.568	0.263	0.263	0.000	0.000	0.000
117	X	516	TRP	0	0.007	-0.014	26.657	0.459	0.459	0.000	0.000	0.000
118	X	517	GLU	-1	-0.906	-0.935	30.345	-8.773	-8.773	0.000	0.000	0.000
119	X	518	LEU	0	0.078	0.029	31.993	0.269	0.269	0.000	0.000	0.000
120	X	519	LEU	0	-0.025	-0.008	32.245	0.296	0.296	0.000	0.000	0.000
121	X	520	LEU	0	0.025	0.012	31.256	0.220	0.220	0.000	0.000	0.000
122	X	521	SER	0	-0.037	-0.016	34.331	0.301	0.301	0.000	0.000	0.000
123	X	522	PHE	0	0.038	0.000	37.424	0.242	0.242	0.000	0.000	0.000
124	X	523	ALA	0	0.011	0.004	36.317	0.226	0.226	0.000	0.000	0.000
125	X	524	ASN	0	0.081	0.049	35.412	0.143	0.143	0.000	0.000	0.000
126	X	525	THR	0	-0.036	0.005	39.181	0.229	0.229	0.000	0.000	0.000
127	X	526	ILE	0	0.002	0.009	41.241	0.175	0.175	0.000	0.000	0.000
128	X	527	ARG	1	0.831	0.896	38.507	7.735	7.735	0.000	0.000	0.000
129	X	528	SER	0	-0.047	-0.030	42.071	0.113	0.113	0.000	0.000	0.000
130	X	529	ASN	0	-0.102	-0.060	44.190	0.249	0.249	0.000	0.000	0.000
131	X	530	TRP	0	-0.049	-0.021	45.432	0.039	0.039	0.000	0.000	0.000
132	X	531	GLU	-1	-0.941	-0.952	47.280	-5.986	-5.986	0.000	0.000	0.000
133	X	532	ILE	0	-0.065	-0.036	45.900	-0.083	-0.083	0.000	0.000	0.000
134	X	533	LYS	1	0.906	0.934	42.413	6.764	6.764	0.000	0.000	0.000
135	X	534	THR	0	-0.006	-0.019	41.152	-0.151	-0.151	0.000	0.000	0.000
136	X	535	PRO	0	0.007	0.000	39.776	-0.214	-0.214	0.000	0.000	0.000
137	X	536	ALA	0	0.038	0.039	38.527	-0.196	-0.196	0.000	0.000	0.000
138	X	537	TYR	0	-0.042	-0.052	36.293	-0.286	-0.286	0.000	0.000	0.000
139	X	538	ASP	-1	-0.854	-0.916	34.964	-8.955	-8.955	0.000	0.000	0.000
140	X	539	ILE	0	0.034	0.014	34.229	-0.258	-0.258	0.000	0.000	0.000
141	X	540	VAL	0	0.051	0.026	31.442	-0.334	-0.334	0.000	0.000	0.000
142	X	541	ARG	1	0.703	0.812	30.257	9.012	9.012	0.000	0.000	0.000
143	X	542	LEU	0	-0.060	-0.022	29.093	-0.380	-0.380	0.000	0.000	0.000
144	X	543	ILE	0	0.054	0.038	28.126	-0.303	-0.303	0.000	0.000	0.000
145	X	544	VAL	0	-0.016	0.002	26.095	-0.326	-0.326	0.000	0.000	0.000
146	X	545	LYS	1	0.762	0.868	22.024	12.126	12.126	0.000	0.000	0.000
147	X	546	LYS	1	0.783	0.873	22.021	12.173	12.173	0.000	0.000	0.000
148	X	547	LEU	0	-0.022	0.019	24.029	-0.066	-0.066	0.000	0.000	0.000
149	X	548	PRO	0	0.052	0.045	23.478	-0.498	-0.498	0.000	0.000	0.000
150	X	549	TYR	0	-0.028	-0.056	23.712	-0.438	-0.438	0.000	0.000	0.000
151	X	550	SER	0	0.021	0.012	25.810	0.261	0.261	0.000	0.000	0.000
152	X	551	SER	0	-0.028	-0.024	27.252	0.213	0.213	0.000	0.000	0.000
153	X	552	ASP	-1	-0.835	-0.922	28.453	-9.931	-9.931	0.000	0.000	0.000
154	X	553	ILE	0	-0.009	-0.018	28.561	0.245	0.245	0.000	0.000	0.000
155	X	554	LYS	1	0.845	0.907	31.900	8.319	8.319	0.000	0.000	0.000
156	X	555	ASP	-1	-0.837	-0.914	33.686	-7.793	-7.793	0.000	0.000	0.000
157	X	556	TYR	0	-0.025	-0.040	34.313	0.244	0.244	0.000	0.000	0.000
158	X	557	ILE	0	-0.014	-0.015	31.425	0.100	0.100	0.000	0.000	0.000
159	X	558	GLU	-1	-0.875	-0.914	35.037	-7.945	-7.945	0.000	0.000	0.000
160	X	559	GLU	-1	-0.824	-0.873	38.029	-7.137	-7.137	0.000	0.000	0.000
161	X	560	GLY	0	0.007	0.001	38.414	0.191	0.191	0.000	0.000	0.000
162	X	561	LEU	0	-0.031	-0.019	34.456	0.029	0.029	0.000	0.000	0.000
163	X	562	GLY	0	0.071	0.043	37.980	0.087	0.087	0.000	0.000	0.000
164	X	563	ASN	0	-0.074	-0.027	41.106	0.371	0.371	0.000	0.000	0.000
165	X	564	LYS	1	1.024	0.995	43.190	6.144	6.144	0.000	0.000	0.000
166	X	565	ASN	0	-0.047	-0.017	44.601	-0.017	-0.017	0.000	0.000	0.000
167	X	566	ILE	0	0.090	0.039	42.509	-0.144	-0.144	0.000	0.000	0.000
168	X	567	THR	0	-0.039	-0.024	41.397	-0.188	-0.188	0.000	0.000	0.000
169	X	568	LEU	0	0.037	0.018	39.958	-0.196	-0.196	0.000	0.000	0.000
170	X	569	THR	0	0.045	0.061	38.592	-0.277	-0.277	0.000	0.000	0.000
171	X	570	MET	0	-0.062	-0.018	37.078	-0.346	-0.346	0.000	0.000	0.000
172	X	571	LEU	0	-0.043	-0.038	35.524	-0.260	-0.260	0.000	0.000	0.000
173	X	572	THR	0	0.045	0.000	34.115	-0.295	-0.295	0.000	0.000	0.000
174	X	573	VAL	0	-0.007	0.002	32.538	-0.297	-0.297	0.000	0.000	0.000
175	X	574	ARG	1	0.888	0.947	31.051	8.493	8.493	0.000	0.000	0.000
176	X	575	ILE	0	0.013	0.013	29.517	-0.379	-0.379	0.000	0.000	0.000
177	X	576	LEU	0	0.023	0.016	28.115	-0.418	-0.418	0.000	0.000	0.000
178	X	577	VAL	0	-0.024	-0.013	26.679	-0.399	-0.399	0.000	0.000	0.000
179	X	578	ASN	0	0.024	-0.012	25.046	-0.637	-0.637	0.000	0.000	0.000
180	X	579	CYS	0	-0.034	-0.004	23.781	-0.374	-0.374	0.000	0.000	0.000
181	X	580	PHE	0	-0.040	-0.023	21.166	-0.427	-0.427	0.000	0.000	0.000
182	X	581	ASN	0	-0.024	-0.017	18.527	-0.440	-0.440	0.000	0.000	0.000
183	X	582	ASN	0	0.010	0.008	19.779	-0.691	-0.691	0.000	0.000	0.000
184	X	583	GLU	-1	-0.840	-0.931	14.003	-19.433	-19.433	0.000	0.000	0.000
185	X	584	ASN	0	-0.016	-0.005	16.433	-0.813	-0.813	0.000	0.000	0.000
186	X	585	TRP	0	-0.028	-0.019	18.880	0.125	0.125	0.000	0.000	0.000
187	X	586	GLY	0	0.021	0.022	20.829	0.441	0.441	0.000	0.000	0.000
188	X	587	VAL	0	0.021	0.002	17.728	0.468	0.468	0.000	0.000	0.000
189	X	588	LYS	1	0.991	1.004	20.185	12.852	12.852	0.000	0.000	0.000
190	X	589	LEU	0	-0.026	-0.008	21.636	0.474	0.474	0.000	0.000	0.000
191	X	590	LEU	0	-0.001	0.005	23.325	0.460	0.460	0.000	0.000	0.000
192	X	591	GLU	-1	-0.841	-0.904	19.824	-13.772	-13.772	0.000	0.000	0.000
193	X	592	SER	0	-0.038	-0.019	24.249	0.308	0.308	0.000	0.000	0.000
194	X	593	ASN	0	0.025	-0.009	26.546	0.467	0.467	0.000	0.000	0.000
195	X	594	GLN	0	-0.061	-0.036	29.576	0.207	0.207	0.000	0.000	0.000
196	X	595	VAL	0	0.085	0.050	28.774	0.332	0.332	0.000	0.000	0.000
197	X	596	TYR	0	-0.024	-0.050	26.957	0.456	0.456	0.000	0.000	0.000
198	X	597	LYS	1	0.827	0.914	30.380	8.727	8.727	0.000	0.000	0.000
199	X	598	SER	0	0.022	0.005	33.456	0.235	0.235	0.000	0.000	0.000
200	X	599	ILE	0	-0.028	0.030	30.243	0.226	0.226	0.000	0.000	0.000
201	X	600	PHE	0	0.011	-0.025	30.154	0.078	0.078	0.000	0.000	0.000
202	X	601	GLU	-1	-0.860	-0.908	35.688	-7.785	-7.785	0.000	0.000	0.000
203	X	602	THR	0	-0.071	-0.048	37.394	0.203	0.203	0.000	0.000	0.000
204	X	603	ILE	0	-0.076	-0.032	34.076	0.094	0.094	0.000	0.000	0.000
205	X	604	ASP	-1	-0.852	-0.916	38.643	-7.071	-7.071	0.000	0.000	0.000
206	X	605	THR	0	-0.008	-0.030	41.292	-0.167	-0.167	0.000	0.000	0.000
207	X	606	GLU	-1	-0.993	-0.977	43.185	-6.366	-6.366	0.000	0.000	0.000
208	X	607	PHE	0	0.018	-0.014	41.772	0.033	0.033	0.000	0.000	0.000
209	X	608	SER	0	-0.037	-0.033	47.777	0.075	0.075	0.000	0.000	0.000
210	X	609	GLN	0	-0.010	-0.008	50.800	0.057	0.057	0.000	0.000	0.000
211	X	610	ALA	0	-0.030	0.013	46.694	0.016	0.016	0.000	0.000	0.000
212	X	611	SER	0	0.022	-0.006	48.001	0.029	0.029	0.000	0.000	0.000
213	X	612	ALA	0	0.099	0.033	47.243	-0.116	-0.116	0.000	0.000	0.000
214	X	613	LYS	1	0.988	0.995	42.236	7.267	7.267	0.000	0.000	0.000
215	X	614	GLN	0	-0.017	-0.002	43.256	-0.105	-0.105	0.000	0.000	0.000
216	X	615	SER	0	0.100	0.046	42.408	-0.176	-0.176	0.000	0.000	0.000
217	X	616	GLN	0	0.042	0.028	41.333	-0.156	-0.156	0.000	0.000	0.000
218	X	617	ASN	0	-0.084	-0.049	38.360	-0.393	-0.393	0.000	0.000	0.000
219	X	618	LEU	0	0.015	0.022	37.456	-0.259	-0.259	0.000	0.000	0.000
220	X	619	ALA	0	0.066	0.045	36.913	-0.240	-0.240	0.000	0.000	0.000
221	X	620	ILE	0	-0.003	0.005	33.796	-0.266	-0.266	0.000	0.000	0.000
222	X	621	ALA	0	-0.019	0.009	32.838	-0.353	-0.353	0.000	0.000	0.000
223	X	622	VAL	0	0.064	0.023	32.084	-0.362	-0.362	0.000	0.000	0.000
224	X	623	SER	0	-0.012	-0.027	32.329	-0.306	-0.306	0.000	0.000	0.000
225	X	624	THR	0	-0.024	-0.033	27.652	-0.359	-0.359	0.000	0.000	0.000
226	X	625	LEU	0	0.007	0.011	27.791	-0.454	-0.454	0.000	0.000	0.000
227	X	626	ILE	0	0.007	0.006	27.880	-0.327	-0.327	0.000	0.000	0.000
228	X	627	PHE	0	-0.029	-0.013	22.981	-0.231	-0.231	0.000	0.000	0.000
229	X	628	ASN	0	0.018	0.022	23.710	-0.570	-0.570	0.000	0.000	0.000
230	X	629	TYR	0	0.018	-0.016	23.135	-0.486	-0.486	0.000	0.000	0.000
231	X	630	SER	0	-0.046	-0.029	24.355	-0.304	-0.304	0.000	0.000	0.000
232	X	631	ALA	0	0.005	0.005	20.358	-0.327	-0.327	0.000	0.000	0.000
233	X	632	LEU	0	-0.010	-0.007	19.236	-0.762	-0.762	0.000	0.000	0.000
234	X	633	VAL	0	0.022	0.016	20.202	-0.410	-0.410	0.000	0.000	0.000
235	X	634	THR	0	-0.060	-0.026	20.174	-0.551	-0.551	0.000	0.000	0.000
236	X	635	LYS	1	0.813	0.897	15.252	17.042	17.042	0.000	0.000	0.000
237	X	636	GLY	0	-0.013	0.013	16.352	-0.725	-0.725	0.000	0.000	0.000
238	X	637	ASN	0	-0.049	-0.021	13.770	0.062	0.062	0.000	0.000	0.000
239	X	638	SER	0	0.004	-0.013	17.886	0.040	0.040	0.000	0.000	0.000
240	X	639	ASP	-1	-0.821	-0.872	21.369	-11.050	-11.050	0.000	0.000	0.000
241	X	640	LEU	0	0.006	-0.006	24.074	-0.024	-0.024	0.000	0.000	0.000
242	X	641	GLU	-1	-0.908	-0.963	26.524	-9.880	-9.880	0.000	0.000	0.000
243	X	642	LEU	0	-0.009	0.005	24.321	0.239	0.239	0.000	0.000	0.000
244	X	643	LEU	0	0.018	0.013	26.447	0.136	0.136	0.000	0.000	0.000
245	X	644	PRO	0	-0.007	-0.010	28.602	0.194	0.194	0.000	0.000	0.000
246	X	645	ILE	0	0.026	0.026	31.145	0.245	0.245	0.000	0.000	0.000
247	X	646	VAL	0	0.010	0.001	27.779	0.169	0.169	0.000	0.000	0.000
248	X	647	ALA	0	-0.004	-0.014	31.156	0.156	0.156	0.000	0.000	0.000
249	X	648	ASP	-1	-0.817	-0.887	33.055	-7.819	-7.819	0.000	0.000	0.000
250	X	649	ALA	0	0.031	0.024	33.577	0.212	0.212	0.000	0.000	0.000
251	X	650	ILE	0	-0.038	-0.024	30.673	0.163	0.163	0.000	0.000	0.000
252	X	651	ASN	0	-0.071	-0.062	35.137	0.270	0.270	0.000	0.000	0.000
253	X	652	THR	0	-0.081	-0.050	38.066	0.226	0.226	0.000	0.000	0.000
254	X	653	LYS	1	0.821	0.924	37.153	8.181	8.181	0.000	0.000	0.000
255	X	654	TYR	0	0.018	-0.018	35.904	0.013	0.013	0.000	0.000	0.000
256	X	655	GLY	0	0.024	0.017	38.250	0.077	0.077	0.000	0.000	0.000
257	X	656	PRO	0	-0.053	-0.047	39.033	0.094	0.094	0.000	0.000	0.000
258	X	657	LEU	0	-0.009	0.020	41.280	0.200	0.200	0.000	0.000	0.000
259	X	658	GLU	-1	-0.913	-0.953	42.729	-6.728	-6.728	0.000	0.000	0.000
260	X	659	GLU	-1	-0.895	-0.967	41.712	-7.382	-7.382	0.000	0.000	0.000
261	X	660	TYR	0	-0.018	-0.019	36.414	-0.348	-0.348	0.000	0.000	0.000
262	X	661	GLN	0	0.000	-0.012	39.220	-0.128	-0.128	0.000	0.000	0.000
263	X	662	GLU	-1	-0.944	-0.966	41.148	-6.960	-6.960	0.000	0.000	0.000
264	X	663	CYS	0	-0.063	-0.006	39.529	0.038	0.038	0.000	0.000	0.000
265	X	664	GLU	-1	-0.820	-0.898	36.831	-8.820	-8.820	0.000	0.000	0.000
266	X	665	GLU	-1	-0.778	-0.874	33.308	-9.854	-9.854	0.000	0.000	0.000
267	X	666	ALA	0	0.016	0.012	33.919	-0.327	-0.327	0.000	0.000	0.000
268	X	667	ALA	0	0.063	0.035	34.707	-0.215	-0.215	0.000	0.000	0.000
269	X	668	TYR	0	-0.013	-0.006	28.204	-0.268	-0.268	0.000	0.000	0.000
270	X	669	ARG	1	0.809	0.887	29.595	9.747	9.747	0.000	0.000	0.000
271	X	670	LEU	0	0.045	0.022	30.248	-0.286	-0.286	0.000	0.000	0.000
272	X	671	THR	0	-0.041	-0.027	32.237	0.003	0.003	0.000	0.000	0.000
273	X	672	VAL	0	-0.004	-0.005	25.996	-0.148	-0.148	0.000	0.000	0.000
274	X	673	ALA	0	-0.004	0.012	27.569	-0.335	-0.335	0.000	0.000	0.000
275	X	674	TYR	0	-0.014	-0.026	28.454	-0.112	-0.112	0.000	0.000	0.000
276	X	675	GLY	0	0.021	-0.002	28.678	-0.033	-0.033	0.000	0.000	0.000
277	X	676	ASN	0	0.019	-0.004	23.116	-0.464	-0.464	0.000	0.000	0.000
278	X	677	LEU	0	0.009	0.018	25.291	-0.291	-0.291	0.000	0.000	0.000
279	X	678	ALA	0	-0.015	-0.005	27.592	-0.001	-0.001	0.000	0.000	0.000
280	X	679	THR	0	-0.102	-0.059	23.404	-0.184	-0.184	0.000	0.000	0.000
281	X	680	VAL	0	-0.029	-0.016	22.831	-0.328	-0.328	0.000	0.000	0.000
282	X	681	GLU	-1	-0.842	-0.886	25.301	-9.553	-9.553	0.000	0.000	0.000
283	X	682	PRO	0	0.040	-0.001	28.190	0.216	0.216	0.000	0.000	0.000
284	X	683	THR	0	-0.031	-0.033	30.563	0.283	0.283	0.000	0.000	0.000
285	X	684	LEU	0	0.019	0.010	30.758	0.253	0.253	0.000	0.000	0.000
286	X	685	ARG	1	0.897	0.954	28.960	10.459	10.459	0.000	0.000	0.000
287	X	686	GLN	0	-0.070	-0.037	32.380	-0.018	-0.018	0.000	0.000	0.000
288	X	687	PHE	0	-0.015	-0.012	35.400	0.269	0.269	0.000	0.000	0.000
289	X	688	ALA	0	0.058	0.052	34.644	0.198	0.198	0.000	0.000	0.000
290	X	689	ASN	0	-0.071	-0.039	36.730	0.270	0.270	0.000	0.000	0.000
291	X	690	SER	0	-0.053	-0.032	40.142	0.216	0.216	0.000	0.000	0.000
292	X	691	VAL	0	0.012	0.026	37.523	0.193	0.193	0.000	0.000	0.000
293	X	692	THR	0	0.015	-0.013	40.740	-0.043	-0.043	0.000	0.000	0.000
294	X	693	TRP	0	0.039	0.028	34.948	0.007	0.007	0.000	0.000	0.000
295	X	694	LEU	0	0.034	0.028	35.079	-0.045	-0.045	0.000	0.000	0.000
296	X	695	ALA	0	-0.014	-0.015	39.115	-0.044	-0.044	0.000	0.000	0.000
297	X	696	ASN	0	-0.037	-0.015	41.660	0.149	0.149	0.000	0.000	0.000
298	X	697	ILE	0	0.033	0.039	37.076	0.040	0.040	0.000	0.000	0.000
299	X	698	LYS	1	0.904	0.967	36.790	8.521	8.521	0.000	0.000	0.000
300	X	699	ARG	1	0.854	0.908	39.889	7.104	7.104	0.000	0.000	0.000
301	X	700	SER	0	0.003	0.016	42.130	0.122	0.122	0.000	0.000	0.000
302	X	701	TYR	0	0.021	-0.005	38.168	0.006	0.006	0.000	0.000	0.000
303	X	702	GLY	0	-0.002	0.005	37.595	-0.243	-0.243	0.000	0.000	0.000
304	X	703	ASN	0	-0.049	-0.034	37.070	-0.259	-0.259	0.000	0.000	0.000
305	X	704	VAL	0	-0.002	0.017	34.859	-0.074	-0.074	0.000	0.000	0.000
306	X	705	PRO	0	0.007	0.000	32.317	-0.177	-0.177	0.000	0.000	0.000
307	X	706	ARG	1	0.824	0.893	30.119	9.390	9.390	0.000	0.000	0.000
308	X	707	PHE	0	0.003	-0.004	30.644	-0.275	-0.275	0.000	0.000	0.000
309	X	708	LYS	1	0.857	0.921	32.105	9.640	9.640	0.000	0.000	0.000
310	X	709	ASP	-1	-0.910	-0.948	27.896	-11.259	-11.259	0.000	0.000	0.000
311	X	710	ILE	0	-0.020	-0.004	27.460	-0.202	-0.202	0.000	0.000	0.000
312	X	711	PHE	0	0.015	-0.029	29.966	0.070	0.070	0.000	0.000	0.000
313	X	712	ASP	-1	-0.874	-0.929	31.002	-9.411	-9.411	0.000	0.000	0.000
314	X	713	ASP	-1	-0.721	-0.842	25.593	-12.266	-12.266	0.000	0.000	0.000
315	X	714	LEU	0	-0.078	-0.023	29.101	-0.080	-0.080	0.000	0.000	0.000
316	X	715	SER	0	-0.086	-0.033	31.672	0.305	0.305	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(X:376:LYS)