FMO DATABASE

FMODB ID: 534MZ

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:

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	316
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4766868.537047
FMO2-HF: Nuclear repulsion	4641721.401746
FMO2-HF: Total energy	-125147.135301
FMO2-MP2: Total energy	-125517.392839

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.
-181.63	-178.495	0.184	-1.615	-1.704	-0.005

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 : 0.943 / q_NPA : 0.961

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	X	378	ILE	0	-0.013	0.003	2.979	-7.822	-4.687	0.184	-1.615	-1.704	-0.005
4	X	379	GLU	-1	-0.960	-0.993	5.621	-26.356	-26.356	0.000	0.000	0.000	0.000
5	X	380	PHE	0	0.004	-0.010	8.324	0.593	0.593	0.000	0.000	0.000	0.000
6	X	381	GLU	-1	-0.786	-0.868	11.929	-15.214	-15.214	0.000	0.000	0.000	0.000
7	X	382	GLY	0	-0.015	0.007	13.899	0.538	0.538	0.000	0.000	0.000	0.000
8	X	383	LYS	1	0.872	0.932	12.120	18.631	18.631	0.000	0.000	0.000	0.000
9	X	384	THR	0	-0.004	0.001	6.765	-0.675	-0.675	0.000	0.000	0.000	0.000
10	X	385	TYR	0	0.011	0.013	7.714	2.013	2.013	0.000	0.000	0.000	0.000
11	X	386	ASP	-1	-0.869	-0.921	6.053	-35.872	-35.872	0.000	0.000	0.000	0.000
12	X	387	TYR	0	-0.013	-0.003	6.200	-1.867	-1.867	0.000	0.000	0.000	0.000
13	X	388	VAL	0	0.029	0.005	8.884	0.773	0.773	0.000	0.000	0.000	0.000
14	X	389	PHE	0	-0.037	-0.001	11.087	-0.205	-0.205	0.000	0.000	0.000	0.000
15	X	390	ASP	-1	-0.784	-0.874	13.159	-16.598	-16.598	0.000	0.000	0.000	0.000
16	X	391	VAL	0	-0.023	-0.023	15.936	0.136	0.136	0.000	0.000	0.000	0.000
17	X	392	ASP	-1	-0.887	-0.936	19.097	-12.562	-12.562	0.000	0.000	0.000	0.000
18	X	393	ILE	0	-0.068	-0.036	22.452	0.390	0.390	0.000	0.000	0.000	0.000
19	X	394	GLU	-1	-0.779	-0.855	24.363	-9.516	-9.516	0.000	0.000	0.000	0.000
20	X	395	ASP	-1	-0.883	-0.949	27.441	-9.253	-9.253	0.000	0.000	0.000	0.000
21	X	396	GLY	0	-0.045	-0.022	29.586	0.137	0.137	0.000	0.000	0.000	0.000
22	X	397	LYS	1	0.783	0.897	27.212	9.821	9.821	0.000	0.000	0.000	0.000
23	X	398	PRO	0	-0.033	-0.021	23.444	-0.133	-0.133	0.000	0.000	0.000	0.000
24	X	399	PRO	0	-0.007	0.010	19.088	0.139	0.139	0.000	0.000	0.000	0.000
25	X	400	LEU	0	-0.001	0.014	20.237	-0.043	-0.043	0.000	0.000	0.000	0.000
26	X	401	LYS	1	0.806	0.893	13.888	16.987	16.987	0.000	0.000	0.000	0.000
27	X	402	LEU	0	-0.004	0.003	15.523	0.422	0.422	0.000	0.000	0.000	0.000
28	X	403	PRO	0	-0.033	-0.008	12.631	-1.032	-1.032	0.000	0.000	0.000	0.000
29	X	404	ILE	0	-0.005	-0.008	11.946	1.252	1.252	0.000	0.000	0.000	0.000
30	X	405	ASN	0	-0.042	-0.038	10.159	-4.660	-4.660	0.000	0.000	0.000	0.000
31	X	406	VAL	0	-0.005	-0.018	9.074	1.601	1.601	0.000	0.000	0.000	0.000
32	X	407	SER	0	-0.065	-0.040	11.844	0.654	0.654	0.000	0.000	0.000	0.000
33	X	408	ASP	-1	-0.815	-0.876	14.571	-18.325	-18.325	0.000	0.000	0.000	0.000
34	X	409	ASN	0	0.012	-0.005	16.673	0.327	0.327	0.000	0.000	0.000	0.000
35	X	410	PRO	0	0.074	0.018	18.177	0.102	0.102	0.000	0.000	0.000	0.000
36	X	411	TYR	0	-0.035	-0.023	19.819	0.034	0.034	0.000	0.000	0.000	0.000
37	X	412	THR	0	0.004	0.008	21.342	0.133	0.133	0.000	0.000	0.000	0.000
38	X	413	ALA	0	0.021	0.017	17.623	0.001	0.001	0.000	0.000	0.000	0.000
39	X	414	ALA	0	0.021	0.011	19.584	-0.083	-0.083	0.000	0.000	0.000	0.000
40	X	415	ASP	-1	-0.789	-0.860	21.989	-10.820	-10.820	0.000	0.000	0.000	0.000
41	X	416	ASN	0	-0.075	-0.052	20.462	0.116	0.116	0.000	0.000	0.000	0.000
42	X	417	PHE	0	0.003	0.002	19.244	0.063	0.063	0.000	0.000	0.000	0.000
43	X	418	LEU	0	-0.028	-0.028	21.431	0.219	0.219	0.000	0.000	0.000	0.000
44	X	419	ALA	0	0.053	0.028	25.199	0.195	0.195	0.000	0.000	0.000	0.000
45	X	420	ARG	1	0.723	0.823	19.948	13.772	13.772	0.000	0.000	0.000	0.000
46	X	421	TYR	0	-0.048	-0.043	18.323	-0.019	-0.019	0.000	0.000	0.000	0.000
47	X	422	GLU	-1	-0.901	-0.945	25.091	-9.855	-9.855	0.000	0.000	0.000	0.000
48	X	423	LEU	0	-0.048	-0.003	24.274	0.357	0.357	0.000	0.000	0.000	0.000
49	X	424	PRO	0	0.002	-0.008	28.572	0.092	0.092	0.000	0.000	0.000	0.000
50	X	425	MET	0	0.056	0.021	28.768	-0.198	-0.198	0.000	0.000	0.000	0.000
51	X	426	SER	0	-0.031	-0.014	30.436	-0.044	-0.044	0.000	0.000	0.000	0.000
52	X	427	TYR	0	-0.034	-0.021	26.716	0.089	0.089	0.000	0.000	0.000	0.000
53	X	428	ARG	1	0.798	0.872	26.251	10.170	10.170	0.000	0.000	0.000	0.000
54	X	429	ASP	-1	-0.831	-0.925	25.240	-10.429	-10.429	0.000	0.000	0.000	0.000
55	X	430	GLN	0	0.017	0.015	25.220	-0.424	-0.424	0.000	0.000	0.000	0.000
56	X	431	VAL	0	0.046	0.027	20.792	-0.426	-0.426	0.000	0.000	0.000	0.000
57	X	432	VAL	0	-0.014	-0.001	20.767	-0.647	-0.647	0.000	0.000	0.000	0.000
58	X	433	GLN	0	-0.042	-0.029	20.989	-0.260	-0.260	0.000	0.000	0.000	0.000
59	X	434	PHE	0	0.020	0.011	16.242	-0.255	-0.255	0.000	0.000	0.000	0.000
60	X	435	ILE	0	0.030	0.014	15.957	-0.655	-0.655	0.000	0.000	0.000	0.000
61	X	436	LEU	0	-0.005	0.021	16.279	-0.657	-0.657	0.000	0.000	0.000	0.000
62	X	437	LYS	1	0.843	0.926	16.942	13.885	13.885	0.000	0.000	0.000	0.000
63	X	438	ASN	0	-0.059	-0.014	13.868	0.048	0.048	0.000	0.000	0.000	0.000
64	X	439	THR	0	-0.079	-0.050	12.223	-1.194	-1.194	0.000	0.000	0.000	0.000
65	X	464	MET	0	-0.008	0.009	21.379	0.367	0.367	0.000	0.000	0.000	0.000
66	X	465	LYS	1	0.840	0.905	20.596	14.104	14.104	0.000	0.000	0.000	0.000
67	X	466	VAL	0	-0.073	-0.049	21.975	-0.576	-0.576	0.000	0.000	0.000	0.000
68	X	467	LEU	0	-0.018	0.022	22.114	-0.329	-0.329	0.000	0.000	0.000	0.000
69	X	468	PRO	0	-0.013	-0.008	19.168	-0.200	-0.200	0.000	0.000	0.000	0.000
70	X	469	VAL	0	0.042	0.010	19.941	-0.823	-0.823	0.000	0.000	0.000	0.000
71	X	470	LYS	1	0.893	0.934	15.673	17.890	17.890	0.000	0.000	0.000	0.000
72	X	471	GLN	0	-0.033	-0.022	17.453	-0.260	-0.260	0.000	0.000	0.000	0.000
73	X	472	TYR	0	0.010	0.005	17.982	0.074	0.074	0.000	0.000	0.000	0.000
74	X	473	LEU	0	-0.018	0.001	21.171	-0.165	-0.165	0.000	0.000	0.000	0.000
75	X	474	ILE	0	0.039	0.034	22.675	0.061	0.061	0.000	0.000	0.000	0.000
76	X	475	MET	0	-0.040	-0.019	25.437	0.276	0.276	0.000	0.000	0.000	0.000
77	X	476	GLU	-1	-0.773	-0.869	25.596	-11.572	-11.572	0.000	0.000	0.000	0.000
78	X	477	ASN	0	-0.022	-0.008	29.350	-0.035	-0.035	0.000	0.000	0.000	0.000
79	X	478	TYR	0	-0.011	-0.016	31.920	0.195	0.195	0.000	0.000	0.000	0.000
80	X	479	ASN	0	0.010	0.014	35.033	0.128	0.128	0.000	0.000	0.000	0.000
81	X	480	PRO	0	0.048	0.032	36.025	0.160	0.160	0.000	0.000	0.000	0.000
82	X	481	ASP	-1	-0.774	-0.878	38.096	-7.672	-7.672	0.000	0.000	0.000	0.000
83	X	482	THR	0	-0.050	-0.031	40.907	0.258	0.258	0.000	0.000	0.000	0.000
84	X	483	ILE	0	0.006	0.006	36.729	0.180	0.180	0.000	0.000	0.000	0.000
85	X	484	PHE	0	0.020	0.021	40.986	0.135	0.135	0.000	0.000	0.000	0.000
86	X	485	ASN	0	-0.026	-0.031	42.851	0.293	0.293	0.000	0.000	0.000	0.000
87	X	486	GLY	0	-0.045	-0.013	44.619	0.168	0.168	0.000	0.000	0.000	0.000
88	X	487	ILE	0	0.046	0.017	40.676	0.140	0.140	0.000	0.000	0.000	0.000
89	X	488	VAL	0	0.013	0.013	45.198	0.139	0.139	0.000	0.000	0.000	0.000
90	X	489	LYS	1	0.933	0.971	48.226	6.427	6.427	0.000	0.000	0.000	0.000
91	X	490	ILE	0	-0.013	0.000	45.855	0.132	0.132	0.000	0.000	0.000	0.000
92	X	491	ASN	0	0.029	-0.002	47.999	0.121	0.121	0.000	0.000	0.000	0.000
93	X	492	SER	0	-0.072	-0.044	49.966	0.113	0.113	0.000	0.000	0.000	0.000
94	X	493	ASN	0	-0.071	-0.033	52.872	0.166	0.166	0.000	0.000	0.000	0.000
95	X	494	GLU	-1	-0.811	-0.917	49.329	-6.142	-6.142	0.000	0.000	0.000	0.000
96	X	495	LYS	1	0.813	0.922	52.105	5.994	5.994	0.000	0.000	0.000	0.000
97	X	496	THR	0	0.001	0.016	47.450	0.005	0.005	0.000	0.000	0.000	0.000
98	X	497	PHE	0	-0.013	0.006	43.483	-0.072	-0.072	0.000	0.000	0.000	0.000
99	X	498	ASP	-1	-0.776	-0.887	48.626	-6.318	-6.318	0.000	0.000	0.000	0.000
100	X	499	ASP	-1	-0.885	-0.971	48.732	-6.154	-6.154	0.000	0.000	0.000	0.000
101	X	500	GLU	-1	-0.940	-0.963	47.355	-6.483	-6.483	0.000	0.000	0.000	0.000
102	X	501	ILE	0	-0.018	-0.007	43.645	-0.208	-0.208	0.000	0.000	0.000	0.000
103	X	502	LEU	0	-0.040	-0.016	43.899	-0.174	-0.174	0.000	0.000	0.000	0.000
104	X	503	ALA	0	-0.016	-0.006	44.114	-0.157	-0.157	0.000	0.000	0.000	0.000
105	X	504	GLN	0	-0.022	-0.008	40.825	-0.293	-0.293	0.000	0.000	0.000	0.000
106	X	505	ILE	0	-0.001	0.011	39.703	-0.229	-0.229	0.000	0.000	0.000	0.000
107	X	506	GLY	0	0.001	0.000	39.401	-0.186	-0.186	0.000	0.000	0.000	0.000
108	X	507	GLY	0	-0.027	-0.012	39.298	-0.147	-0.147	0.000	0.000	0.000	0.000
109	X	508	ALA	0	0.070	0.037	35.617	-0.210	-0.210	0.000	0.000	0.000	0.000
110	X	509	LEU	0	0.016	0.003	34.593	-0.267	-0.267	0.000	0.000	0.000	0.000
111	X	510	HIS	1	0.710	0.822	35.163	7.974	7.974	0.000	0.000	0.000	0.000
112	X	511	ASP	-1	-0.833	-0.890	30.989	-10.061	-10.061	0.000	0.000	0.000	0.000
113	X	512	ILE	0	-0.010	-0.002	29.222	-0.120	-0.120	0.000	0.000	0.000	0.000
114	X	513	ASP	-1	-0.804	-0.885	24.323	-12.279	-12.279	0.000	0.000	0.000	0.000
115	X	514	GLU	-1	-0.854	-0.911	24.777	-12.547	-12.547	0.000	0.000	0.000	0.000
116	X	515	SER	0	-0.030	-0.040	28.243	0.245	0.245	0.000	0.000	0.000	0.000
117	X	516	TRP	0	0.001	-0.007	26.703	0.436	0.436	0.000	0.000	0.000	0.000
118	X	517	GLU	-1	-0.906	-0.941	30.340	-8.656	-8.656	0.000	0.000	0.000	0.000
119	X	518	LEU	0	0.073	0.036	31.883	0.263	0.263	0.000	0.000	0.000	0.000
120	X	519	LEU	0	-0.023	-0.005	32.354	0.297	0.297	0.000	0.000	0.000	0.000
121	X	520	LEU	0	0.025	0.017	31.317	0.208	0.208	0.000	0.000	0.000	0.000
122	X	521	SER	0	-0.037	-0.019	34.348	0.304	0.304	0.000	0.000	0.000	0.000
123	X	522	PHE	0	0.040	0.013	37.511	0.249	0.249	0.000	0.000	0.000	0.000
124	X	523	ALA	0	0.004	0.003	36.116	0.213	0.213	0.000	0.000	0.000	0.000
125	X	524	ASN	0	0.072	0.037	35.188	0.157	0.157	0.000	0.000	0.000	0.000
126	X	525	THR	0	-0.037	-0.006	38.979	0.239	0.239	0.000	0.000	0.000	0.000
127	X	526	ILE	0	-0.012	-0.001	41.204	0.182	0.182	0.000	0.000	0.000	0.000
128	X	527	ARG	1	0.836	0.901	38.448	7.679	7.679	0.000	0.000	0.000	0.000
129	X	528	SER	0	-0.046	-0.023	41.904	0.119	0.119	0.000	0.000	0.000	0.000
130	X	529	ASN	0	-0.094	-0.061	44.140	0.239	0.239	0.000	0.000	0.000	0.000
131	X	530	TRP	0	-0.045	-0.021	45.237	0.033	0.033	0.000	0.000	0.000	0.000
132	X	531	GLU	-1	-0.929	-0.953	47.394	-5.977	-5.977	0.000	0.000	0.000	0.000
133	X	532	ILE	0	-0.054	-0.032	46.117	-0.110	-0.110	0.000	0.000	0.000	0.000
134	X	533	LYS	1	0.869	0.916	42.594	6.694	6.694	0.000	0.000	0.000	0.000
135	X	534	THR	0	-0.005	-0.013	41.299	-0.148	-0.148	0.000	0.000	0.000	0.000
136	X	535	PRO	0	-0.004	-0.007	39.850	-0.216	-0.216	0.000	0.000	0.000	0.000
137	X	536	ALA	0	0.038	0.038	38.281	-0.207	-0.207	0.000	0.000	0.000	0.000
138	X	537	TYR	0	-0.034	-0.038	36.168	-0.292	-0.292	0.000	0.000	0.000	0.000
139	X	538	ASP	-1	-0.828	-0.891	34.767	-8.965	-8.965	0.000	0.000	0.000	0.000
140	X	539	ILE	0	0.038	0.020	34.054	-0.233	-0.233	0.000	0.000	0.000	0.000
141	X	540	VAL	0	0.046	0.020	31.396	-0.313	-0.313	0.000	0.000	0.000	0.000
142	X	541	ARG	1	0.689	0.797	30.145	9.006	9.006	0.000	0.000	0.000	0.000
143	X	542	LEU	0	-0.063	-0.018	28.965	-0.383	-0.383	0.000	0.000	0.000	0.000
144	X	543	ILE	0	0.056	0.039	27.888	-0.249	-0.249	0.000	0.000	0.000	0.000
145	X	544	VAL	0	-0.025	-0.006	26.102	-0.333	-0.333	0.000	0.000	0.000	0.000
146	X	545	LYS	1	0.748	0.858	21.888	11.918	11.918	0.000	0.000	0.000	0.000
147	X	546	LYS	1	0.799	0.874	21.833	12.084	12.084	0.000	0.000	0.000	0.000
148	X	547	LEU	0	0.000	0.022	23.797	-0.092	-0.092	0.000	0.000	0.000	0.000
149	X	548	PRO	0	0.047	0.045	23.875	-0.440	-0.440	0.000	0.000	0.000	0.000
150	X	549	TYR	0	-0.019	-0.058	24.078	-0.454	-0.454	0.000	0.000	0.000	0.000
151	X	550	SER	0	0.007	0.004	26.068	0.249	0.249	0.000	0.000	0.000	0.000
152	X	551	SER	0	-0.035	-0.034	27.593	0.207	0.207	0.000	0.000	0.000	0.000
153	X	552	ASP	-1	-0.836	-0.913	28.696	-9.804	-9.804	0.000	0.000	0.000	0.000
154	X	553	ILE	0	0.012	-0.008	28.667	0.179	0.179	0.000	0.000	0.000	0.000
155	X	554	LYS	1	0.818	0.901	31.962	8.228	8.228	0.000	0.000	0.000	0.000
156	X	555	ASP	-1	-0.819	-0.903	33.769	-7.774	-7.774	0.000	0.000	0.000	0.000
157	X	556	TYR	0	-0.013	-0.028	34.577	0.247	0.247	0.000	0.000	0.000	0.000
158	X	557	ILE	0	-0.013	-0.015	31.618	0.082	0.082	0.000	0.000	0.000	0.000
159	X	558	GLU	-1	-0.863	-0.919	35.445	-7.875	-7.875	0.000	0.000	0.000	0.000
160	X	559	GLU	-1	-0.821	-0.879	38.536	-7.059	-7.059	0.000	0.000	0.000	0.000
161	X	560	GLY	0	-0.001	0.004	38.894	0.202	0.202	0.000	0.000	0.000	0.000
162	X	561	LEU	0	-0.025	-0.020	34.764	0.017	0.017	0.000	0.000	0.000	0.000
163	X	562	GLY	0	0.075	0.048	38.256	0.086	0.086	0.000	0.000	0.000	0.000
164	X	563	ASN	0	-0.090	-0.036	41.370	0.367	0.367	0.000	0.000	0.000	0.000
165	X	564	LYS	1	1.021	0.990	43.524	6.111	6.111	0.000	0.000	0.000	0.000
166	X	565	ASN	0	-0.029	-0.010	44.856	-0.001	-0.001	0.000	0.000	0.000	0.000
167	X	566	ILE	0	0.083	0.038	42.579	-0.153	-0.153	0.000	0.000	0.000	0.000
168	X	567	THR	0	-0.035	-0.018	41.443	-0.199	-0.199	0.000	0.000	0.000	0.000
169	X	568	LEU	0	0.037	0.025	40.036	-0.188	-0.188	0.000	0.000	0.000	0.000
170	X	569	THR	0	0.031	0.045	38.738	-0.267	-0.267	0.000	0.000	0.000	0.000
171	X	570	MET	0	-0.065	-0.013	37.188	-0.343	-0.343	0.000	0.000	0.000	0.000
172	X	571	LEU	0	-0.036	-0.034	35.649	-0.253	-0.253	0.000	0.000	0.000	0.000
173	X	572	THR	0	0.034	-0.005	34.246	-0.285	-0.285	0.000	0.000	0.000	0.000
174	X	573	VAL	0	-0.014	0.000	32.606	-0.303	-0.303	0.000	0.000	0.000	0.000
175	X	574	ARG	1	0.860	0.921	31.152	8.372	8.372	0.000	0.000	0.000	0.000
176	X	575	ILE	0	0.004	0.005	29.632	-0.370	-0.370	0.000	0.000	0.000	0.000
177	X	576	LEU	0	0.031	0.018	28.228	-0.403	-0.403	0.000	0.000	0.000	0.000
178	X	577	VAL	0	-0.034	-0.017	26.788	-0.379	-0.379	0.000	0.000	0.000	0.000
179	X	578	ASN	0	0.039	-0.013	25.121	-0.615	-0.615	0.000	0.000	0.000	0.000
180	X	579	CYS	0	-0.028	-0.002	23.908	-0.346	-0.346	0.000	0.000	0.000	0.000
181	X	580	PHE	0	-0.033	-0.027	21.297	-0.412	-0.412	0.000	0.000	0.000	0.000
182	X	581	ASN	0	-0.023	-0.017	18.434	-0.426	-0.426	0.000	0.000	0.000	0.000
183	X	582	ASN	0	0.023	0.011	19.932	-0.630	-0.630	0.000	0.000	0.000	0.000
184	X	583	GLU	-1	-0.851	-0.933	14.102	-18.946	-18.946	0.000	0.000	0.000	0.000
185	X	584	ASN	0	-0.018	-0.002	16.616	-0.720	-0.720	0.000	0.000	0.000	0.000
186	X	585	TRP	0	-0.026	-0.012	18.963	0.059	0.059	0.000	0.000	0.000	0.000
187	X	586	GLY	0	0.010	0.010	21.176	0.374	0.374	0.000	0.000	0.000	0.000
188	X	587	VAL	0	0.011	-0.003	18.227	0.453	0.453	0.000	0.000	0.000	0.000
189	X	588	LYS	1	0.993	1.003	20.079	12.995	12.995	0.000	0.000	0.000	0.000
190	X	589	LEU	0	-0.029	-0.005	21.687	0.457	0.457	0.000	0.000	0.000	0.000
191	X	590	LEU	0	-0.007	0.008	23.585	0.431	0.431	0.000	0.000	0.000	0.000
192	X	591	GLU	-1	-0.839	-0.906	19.918	-13.769	-13.769	0.000	0.000	0.000	0.000
193	X	592	SER	0	-0.029	-0.015	24.240	0.298	0.298	0.000	0.000	0.000	0.000
194	X	593	ASN	0	0.020	-0.016	26.549	0.464	0.464	0.000	0.000	0.000	0.000
195	X	594	GLN	0	-0.050	-0.021	29.656	0.187	0.187	0.000	0.000	0.000	0.000
196	X	595	VAL	0	0.099	0.064	28.945	0.364	0.364	0.000	0.000	0.000	0.000
197	X	596	TYR	0	-0.013	-0.046	27.081	0.493	0.493	0.000	0.000	0.000	0.000
198	X	597	LYS	1	0.803	0.893	30.624	8.722	8.722	0.000	0.000	0.000	0.000
199	X	598	SER	0	0.013	0.007	33.709	0.267	0.267	0.000	0.000	0.000	0.000
200	X	599	ILE	0	-0.022	0.022	30.487	0.214	0.214	0.000	0.000	0.000	0.000
201	X	600	PHE	0	0.008	-0.022	30.266	0.090	0.090	0.000	0.000	0.000	0.000
202	X	601	GLU	-1	-0.825	-0.896	35.835	-7.903	-7.903	0.000	0.000	0.000	0.000
203	X	602	THR	0	-0.068	-0.041	37.527	0.234	0.234	0.000	0.000	0.000	0.000
204	X	603	ILE	0	-0.079	-0.038	33.910	0.091	0.091	0.000	0.000	0.000	0.000
205	X	604	ASP	-1	-0.800	-0.894	38.477	-6.980	-6.980	0.000	0.000	0.000	0.000
206	X	605	THR	0	-0.034	-0.037	41.321	-0.192	-0.192	0.000	0.000	0.000	0.000
207	X	606	GLU	-1	-0.998	-0.976	43.542	-6.310	-6.310	0.000	0.000	0.000	0.000
208	X	607	PHE	0	0.005	-0.011	42.002	0.053	0.053	0.000	0.000	0.000	0.000
209	X	608	SER	0	-0.017	-0.028	48.050	0.055	0.055	0.000	0.000	0.000	0.000
210	X	609	GLN	0	-0.028	-0.004	50.657	0.102	0.102	0.000	0.000	0.000	0.000
211	X	610	ALA	0	-0.030	0.002	46.822	-0.008	-0.008	0.000	0.000	0.000	0.000
212	X	611	SER	0	0.001	-0.019	48.297	0.033	0.033	0.000	0.000	0.000	0.000
213	X	612	ALA	0	0.102	0.032	47.194	-0.135	-0.135	0.000	0.000	0.000	0.000
214	X	613	LYS	1	0.982	0.994	42.577	7.184	7.184	0.000	0.000	0.000	0.000
215	X	614	GLN	0	-0.016	0.011	43.197	-0.097	-0.097	0.000	0.000	0.000	0.000
216	X	615	SER	0	0.100	0.053	42.259	-0.169	-0.169	0.000	0.000	0.000	0.000
217	X	616	GLN	0	0.036	0.020	41.148	-0.167	-0.167	0.000	0.000	0.000	0.000
218	X	617	ASN	0	-0.062	-0.041	38.323	-0.400	-0.400	0.000	0.000	0.000	0.000
219	X	618	LEU	0	0.002	0.008	37.444	-0.250	-0.250	0.000	0.000	0.000	0.000
220	X	619	ALA	0	0.067	0.039	36.833	-0.250	-0.250	0.000	0.000	0.000	0.000
221	X	620	ILE	0	0.000	0.011	33.769	-0.271	-0.271	0.000	0.000	0.000	0.000
222	X	621	ALA	0	-0.004	0.019	32.790	-0.353	-0.353	0.000	0.000	0.000	0.000
223	X	622	VAL	0	0.051	0.019	32.047	-0.367	-0.367	0.000	0.000	0.000	0.000
224	X	623	SER	0	-0.005	-0.029	32.419	-0.304	-0.304	0.000	0.000	0.000	0.000
225	X	624	THR	0	-0.028	-0.035	27.658	-0.365	-0.365	0.000	0.000	0.000	0.000
226	X	625	LEU	0	0.001	0.009	27.783	-0.450	-0.450	0.000	0.000	0.000	0.000
227	X	626	ILE	0	0.020	0.015	27.846	-0.362	-0.362	0.000	0.000	0.000	0.000
228	X	627	PHE	0	-0.026	-0.005	22.833	-0.219	-0.219	0.000	0.000	0.000	0.000
229	X	628	ASN	0	0.027	0.023	23.646	-0.565	-0.565	0.000	0.000	0.000	0.000
230	X	629	TYR	0	0.016	-0.023	23.294	-0.458	-0.458	0.000	0.000	0.000	0.000
231	X	630	SER	0	-0.053	-0.036	24.782	-0.274	-0.274	0.000	0.000	0.000	0.000
232	X	631	ALA	0	0.011	0.003	20.742	-0.318	-0.318	0.000	0.000	0.000	0.000
233	X	632	LEU	0	-0.012	-0.002	19.371	-0.845	-0.845	0.000	0.000	0.000	0.000
234	X	633	VAL	0	0.041	0.031	20.315	-0.455	-0.455	0.000	0.000	0.000	0.000
235	X	634	THR	0	-0.082	-0.041	19.943	-0.557	-0.557	0.000	0.000	0.000	0.000
236	X	635	LYS	1	0.808	0.903	15.864	16.276	16.276	0.000	0.000	0.000	0.000
237	X	636	GLY	0	-0.010	0.009	16.711	-0.673	-0.673	0.000	0.000	0.000	0.000
238	X	637	ASN	0	-0.041	-0.019	13.967	-0.002	-0.002	0.000	0.000	0.000	0.000
239	X	638	SER	0	-0.008	-0.020	17.959	0.019	0.019	0.000	0.000	0.000	0.000
240	X	639	ASP	-1	-0.824	-0.879	21.474	-11.089	-11.089	0.000	0.000	0.000	0.000
241	X	640	LEU	0	0.013	0.005	24.163	-0.009	-0.009	0.000	0.000	0.000	0.000
242	X	641	GLU	-1	-0.904	-0.965	26.723	-9.989	-9.989	0.000	0.000	0.000	0.000
243	X	642	LEU	0	-0.009	0.009	24.664	0.269	0.269	0.000	0.000	0.000	0.000
244	X	643	LEU	0	0.005	0.010	26.397	0.143	0.143	0.000	0.000	0.000	0.000
245	X	644	PRO	0	-0.006	-0.014	28.794	0.168	0.168	0.000	0.000	0.000	0.000
246	X	645	ILE	0	0.026	0.025	31.549	0.237	0.237	0.000	0.000	0.000	0.000
247	X	646	VAL	0	0.005	-0.002	27.943	0.162	0.162	0.000	0.000	0.000	0.000
248	X	647	ALA	0	0.003	-0.004	31.303	0.131	0.131	0.000	0.000	0.000	0.000
249	X	648	ASP	-1	-0.802	-0.871	33.176	-7.804	-7.804	0.000	0.000	0.000	0.000
250	X	649	ALA	0	0.030	0.016	33.669	0.196	0.196	0.000	0.000	0.000	0.000
251	X	650	ILE	0	-0.048	-0.034	30.591	0.134	0.134	0.000	0.000	0.000	0.000
252	X	651	ASN	0	-0.063	-0.058	34.902	0.245	0.245	0.000	0.000	0.000	0.000
253	X	652	THR	0	-0.091	-0.063	38.140	0.214	0.214	0.000	0.000	0.000	0.000
254	X	653	LYS	1	0.806	0.914	37.036	8.228	8.228	0.000	0.000	0.000	0.000
255	X	654	TYR	0	0.012	-0.024	36.041	0.006	0.006	0.000	0.000	0.000	0.000
256	X	655	GLY	0	0.031	0.015	38.311	0.070	0.070	0.000	0.000	0.000	0.000
257	X	656	PRO	0	-0.070	-0.049	39.075	0.101	0.101	0.000	0.000	0.000	0.000
258	X	657	LEU	0	0.013	0.033	41.436	0.195	0.195	0.000	0.000	0.000	0.000
259	X	658	GLU	-1	-0.920	-0.950	43.036	-6.674	-6.674	0.000	0.000	0.000	0.000
260	X	659	GLU	-1	-0.897	-0.975	41.741	-7.377	-7.377	0.000	0.000	0.000	0.000
261	X	660	TYR	0	-0.004	-0.008	36.710	-0.335	-0.335	0.000	0.000	0.000	0.000
262	X	661	GLN	0	-0.015	-0.017	39.080	-0.175	-0.175	0.000	0.000	0.000	0.000
263	X	662	GLU	-1	-0.939	-0.969	41.295	-7.012	-7.012	0.000	0.000	0.000	0.000
264	X	663	CYS	0	-0.049	-0.008	39.593	0.054	0.054	0.000	0.000	0.000	0.000
265	X	664	GLU	-1	-0.821	-0.896	36.785	-8.858	-8.858	0.000	0.000	0.000	0.000
266	X	665	GLU	-1	-0.762	-0.869	33.175	-9.871	-9.871	0.000	0.000	0.000	0.000
267	X	666	ALA	0	0.007	0.012	33.745	-0.335	-0.335	0.000	0.000	0.000	0.000
268	X	667	ALA	0	0.068	0.042	34.754	-0.216	-0.216	0.000	0.000	0.000	0.000
269	X	668	TYR	0	-0.016	-0.010	27.986	-0.251	-0.251	0.000	0.000	0.000	0.000
270	X	669	ARG	1	0.797	0.878	29.655	9.719	9.719	0.000	0.000	0.000	0.000
271	X	670	LEU	0	0.045	0.019	30.389	-0.300	-0.300	0.000	0.000	0.000	0.000
272	X	671	THR	0	-0.025	-0.017	32.011	-0.006	-0.006	0.000	0.000	0.000	0.000
273	X	672	VAL	0	-0.021	-0.012	26.131	-0.182	-0.182	0.000	0.000	0.000	0.000
274	X	673	ALA	0	-0.012	0.005	27.545	-0.355	-0.355	0.000	0.000	0.000	0.000
275	X	674	TYR	0	-0.031	-0.040	28.482	-0.114	-0.114	0.000	0.000	0.000	0.000
276	X	675	GLY	0	0.014	-0.007	28.470	-0.061	-0.061	0.000	0.000	0.000	0.000
277	X	676	ASN	0	0.001	-0.017	23.239	-0.499	-0.499	0.000	0.000	0.000	0.000
278	X	677	LEU	0	0.032	0.028	25.086	-0.320	-0.320	0.000	0.000	0.000	0.000
279	X	678	ALA	0	-0.021	-0.001	27.347	0.017	0.017	0.000	0.000	0.000	0.000
280	X	679	THR	0	-0.098	-0.062	23.224	-0.202	-0.202	0.000	0.000	0.000	0.000
281	X	680	VAL	0	-0.043	-0.021	22.773	-0.375	-0.375	0.000	0.000	0.000	0.000
282	X	681	GLU	-1	-0.830	-0.881	25.302	-9.572	-9.572	0.000	0.000	0.000	0.000
283	X	682	PRO	0	0.036	-0.002	28.125	0.202	0.202	0.000	0.000	0.000	0.000
284	X	683	THR	0	-0.045	-0.042	30.494	0.310	0.310	0.000	0.000	0.000	0.000
285	X	684	LEU	0	0.019	0.010	30.540	0.250	0.250	0.000	0.000	0.000	0.000
286	X	685	ARG	1	0.877	0.940	28.973	10.483	10.483	0.000	0.000	0.000	0.000
287	X	686	GLN	0	-0.037	-0.023	32.454	-0.005	-0.005	0.000	0.000	0.000	0.000
288	X	687	PHE	0	0.010	0.008	35.399	0.295	0.295	0.000	0.000	0.000	0.000
289	X	688	ALA	0	0.043	0.042	34.584	0.208	0.208	0.000	0.000	0.000	0.000
290	X	689	ASN	0	-0.084	-0.047	36.714	0.272	0.272	0.000	0.000	0.000	0.000
291	X	690	SER	0	-0.044	-0.025	39.887	0.207	0.207	0.000	0.000	0.000	0.000
292	X	691	VAL	0	0.011	0.018	37.287	0.205	0.205	0.000	0.000	0.000	0.000
293	X	692	THR	0	0.004	-0.012	40.458	-0.046	-0.046	0.000	0.000	0.000	0.000
294	X	693	TRP	0	0.036	0.029	35.028	0.030	0.030	0.000	0.000	0.000	0.000
295	X	694	LEU	0	0.037	0.032	34.809	-0.048	-0.048	0.000	0.000	0.000	0.000
296	X	695	ALA	0	-0.004	-0.011	38.808	-0.053	-0.053	0.000	0.000	0.000	0.000
297	X	696	ASN	0	-0.027	-0.009	41.334	0.156	0.156	0.000	0.000	0.000	0.000
298	X	697	ILE	0	0.015	0.037	36.987	0.032	0.032	0.000	0.000	0.000	0.000
299	X	698	LYS	1	0.853	0.929	36.076	8.654	8.654	0.000	0.000	0.000	0.000
300	X	699	ARG	1	0.846	0.909	39.646	7.168	7.168	0.000	0.000	0.000	0.000
301	X	700	SER	0	0.005	0.003	42.492	0.094	0.094	0.000	0.000	0.000	0.000
302	X	701	TYR	0	0.026	0.002	38.236	0.002	0.002	0.000	0.000	0.000	0.000
303	X	702	GLY	0	-0.019	0.005	37.426	-0.222	-0.222	0.000	0.000	0.000	0.000
304	X	703	ASN	0	-0.025	-0.023	36.977	-0.267	-0.267	0.000	0.000	0.000	0.000
305	X	704	VAL	0	-0.003	0.013	35.151	-0.081	-0.081	0.000	0.000	0.000	0.000
306	X	705	PRO	0	0.005	-0.009	32.144	-0.183	-0.183	0.000	0.000	0.000	0.000
307	X	706	ARG	1	0.794	0.882	30.156	9.374	9.374	0.000	0.000	0.000	0.000
308	X	707	PHE	0	-0.007	0.003	30.667	-0.275	-0.275	0.000	0.000	0.000	0.000
309	X	708	LYS	1	0.857	0.932	31.195	9.866	9.866	0.000	0.000	0.000	0.000
310	X	709	ASP	-1	-0.894	-0.951	27.932	-10.944	-10.944	0.000	0.000	0.000	0.000
311	X	710	ILE	0	0.008	0.004	27.034	-0.211	-0.211	0.000	0.000	0.000	0.000
312	X	711	PHE	0	0.018	-0.017	29.684	0.071	0.071	0.000	0.000	0.000	0.000
313	X	712	ASP	-1	-0.854	-0.912	31.049	-9.250	-9.250	0.000	0.000	0.000	0.000
314	X	713	ASP	-1	-0.712	-0.829	25.458	-12.316	-12.316	0.000	0.000	0.000	0.000
315	X	714	LEU	0	-0.040	-0.005	28.858	-0.118	-0.118	0.000	0.000	0.000	0.000
316	X	715	SER	0	-0.101	-0.048	31.431	0.250	0.250	0.000	0.000	0.000	0.000

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