FMO DATABASE

FMODB ID: K3JN3

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	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4756761.239141
FMO2-HF: Nuclear repulsion	4631615.375554
FMO2-HF: Total energy	-125145.863587
FMO2-MP2: Total energy	-125516.056751

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.
-182.388	-178.839	0.062	-1.845	-1.766	-0.002

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 : 0.969 / q_NPA : 0.974

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	0.003	0.012	3.174	-6.396	-2.847	0.062	-1.845	-1.766	-0.002
4	X	379	GLU	-1	-0.946	-0.987	5.621	-26.636	-26.636	0.000	0.000	0.000	0.000
5	X	380	PHE	0	-0.016	-0.015	8.455	0.813	0.813	0.000	0.000	0.000	0.000
6	X	381	GLU	-1	-0.801	-0.893	11.860	-15.755	-15.755	0.000	0.000	0.000	0.000
7	X	382	GLY	0	-0.010	0.012	13.563	0.626	0.626	0.000	0.000	0.000	0.000
8	X	383	LYS	1	0.910	0.956	11.869	18.899	18.899	0.000	0.000	0.000	0.000
9	X	384	THR	0	-0.028	-0.009	6.401	-1.216	-1.216	0.000	0.000	0.000	0.000
10	X	385	TYR	0	-0.021	-0.003	7.798	1.870	1.870	0.000	0.000	0.000	0.000
11	X	386	ASP	-1	-0.891	-0.945	6.238	-38.769	-38.769	0.000	0.000	0.000	0.000
12	X	387	TYR	0	-0.014	-0.009	5.811	-2.458	-2.458	0.000	0.000	0.000	0.000
13	X	388	VAL	0	0.012	-0.004	8.337	0.815	0.815	0.000	0.000	0.000	0.000
14	X	389	PHE	0	-0.046	-0.010	10.497	-0.279	-0.279	0.000	0.000	0.000	0.000
15	X	390	ASP	-1	-0.815	-0.893	12.734	-17.325	-17.325	0.000	0.000	0.000	0.000
16	X	391	VAL	0	-0.048	-0.031	15.406	0.348	0.348	0.000	0.000	0.000	0.000
17	X	392	ASP	-1	-0.904	-0.957	18.499	-12.766	-12.766	0.000	0.000	0.000	0.000
18	X	393	ILE	0	-0.053	-0.022	21.737	0.362	0.362	0.000	0.000	0.000	0.000
19	X	394	GLU	-1	-0.819	-0.886	23.969	-9.754	-9.754	0.000	0.000	0.000	0.000
20	X	395	ASP	-1	-0.918	-0.968	26.897	-9.353	-9.353	0.000	0.000	0.000	0.000
21	X	396	GLY	0	-0.019	-0.007	28.481	0.153	0.153	0.000	0.000	0.000	0.000
22	X	397	LYS	1	0.780	0.892	26.511	10.096	10.096	0.000	0.000	0.000	0.000
23	X	398	PRO	0	-0.052	-0.030	22.810	-0.171	-0.171	0.000	0.000	0.000	0.000
24	X	399	PRO	0	0.041	0.030	18.459	0.165	0.165	0.000	0.000	0.000	0.000
25	X	400	LEU	0	-0.020	0.001	19.524	-0.047	-0.047	0.000	0.000	0.000	0.000
26	X	401	LYS	1	0.856	0.925	12.788	18.435	18.435	0.000	0.000	0.000	0.000
27	X	402	LEU	0	-0.002	0.008	15.020	0.446	0.446	0.000	0.000	0.000	0.000
28	X	403	PRO	0	-0.050	-0.009	12.614	-1.061	-1.061	0.000	0.000	0.000	0.000
29	X	404	ILE	0	-0.005	-0.015	11.774	1.346	1.346	0.000	0.000	0.000	0.000
30	X	405	ASN	0	-0.005	-0.019	10.636	-4.582	-4.582	0.000	0.000	0.000	0.000
31	X	406	VAL	0	-0.009	-0.023	9.403	1.734	1.734	0.000	0.000	0.000	0.000
32	X	407	SER	0	-0.058	-0.028	12.135	0.886	0.886	0.000	0.000	0.000	0.000
33	X	408	ASP	-1	-0.861	-0.912	15.073	-18.484	-18.484	0.000	0.000	0.000	0.000
34	X	409	ASN	0	0.026	0.011	17.071	0.380	0.380	0.000	0.000	0.000	0.000
35	X	410	PRO	0	0.066	0.009	18.528	-0.027	-0.027	0.000	0.000	0.000	0.000
36	X	411	TYR	0	0.008	-0.003	19.760	0.135	0.135	0.000	0.000	0.000	0.000
37	X	412	THR	0	-0.008	0.007	21.001	0.243	0.243	0.000	0.000	0.000	0.000
38	X	413	ALA	0	0.022	0.012	17.326	0.015	0.015	0.000	0.000	0.000	0.000
39	X	414	ALA	0	0.006	0.000	19.300	-0.067	-0.067	0.000	0.000	0.000	0.000
40	X	415	ASP	-1	-0.794	-0.890	21.569	-11.222	-11.222	0.000	0.000	0.000	0.000
41	X	416	ASN	0	-0.038	-0.021	19.438	0.707	0.707	0.000	0.000	0.000	0.000
42	X	417	PHE	0	-0.003	-0.005	18.993	0.083	0.083	0.000	0.000	0.000	0.000
43	X	418	LEU	0	-0.027	-0.027	21.358	0.234	0.234	0.000	0.000	0.000	0.000
44	X	419	ALA	0	0.055	0.030	24.927	0.324	0.324	0.000	0.000	0.000	0.000
45	X	420	ARG	1	0.731	0.849	19.870	14.257	14.257	0.000	0.000	0.000	0.000
46	X	421	TYR	0	-0.061	-0.059	18.095	0.067	0.067	0.000	0.000	0.000	0.000
47	X	422	GLU	-1	-0.910	-0.936	24.814	-10.198	-10.198	0.000	0.000	0.000	0.000
48	X	423	LEU	0	-0.039	-0.004	23.954	0.300	0.300	0.000	0.000	0.000	0.000
49	X	424	PRO	0	0.020	0.002	28.269	0.127	0.127	0.000	0.000	0.000	0.000
50	X	425	MET	0	0.061	0.020	28.202	-0.253	-0.253	0.000	0.000	0.000	0.000
51	X	426	SER	0	-0.055	-0.032	30.264	-0.121	-0.121	0.000	0.000	0.000	0.000
52	X	427	TYR	0	0.029	0.018	26.236	0.062	0.062	0.000	0.000	0.000	0.000
53	X	428	ARG	1	0.833	0.913	25.915	10.482	10.482	0.000	0.000	0.000	0.000
54	X	429	ASP	-1	-0.892	-0.948	25.121	-10.356	-10.356	0.000	0.000	0.000	0.000
55	X	430	GLN	0	-0.012	-0.009	24.650	-0.439	-0.439	0.000	0.000	0.000	0.000
56	X	431	VAL	0	0.033	0.022	20.425	-0.427	-0.427	0.000	0.000	0.000	0.000
57	X	432	VAL	0	0.008	0.002	20.507	-0.671	-0.671	0.000	0.000	0.000	0.000
58	X	433	GLN	0	-0.035	-0.029	20.720	-0.252	-0.252	0.000	0.000	0.000	0.000
59	X	434	PHE	0	0.029	0.018	15.367	-0.177	-0.177	0.000	0.000	0.000	0.000
60	X	435	ILE	0	0.027	0.027	15.837	-0.679	-0.679	0.000	0.000	0.000	0.000
61	X	436	LEU	0	-0.028	-0.012	16.087	-0.664	-0.664	0.000	0.000	0.000	0.000
62	X	437	LYS	1	0.906	0.963	17.552	13.283	13.283	0.000	0.000	0.000	0.000
63	X	438	ASN	0	-0.111	-0.068	13.280	-0.174	-0.174	0.000	0.000	0.000	0.000
64	X	439	THR	0	-0.056	-0.013	12.241	-1.201	-1.201	0.000	0.000	0.000	0.000
65	X	464	MET	0	-0.027	-0.007	22.302	0.375	0.375	0.000	0.000	0.000	0.000
66	X	465	LYS	1	0.846	0.929	21.110	13.426	13.426	0.000	0.000	0.000	0.000
67	X	466	VAL	0	-0.035	-0.024	21.345	-0.742	-0.742	0.000	0.000	0.000	0.000
68	X	467	LEU	0	-0.050	0.009	21.553	-0.447	-0.447	0.000	0.000	0.000	0.000
69	X	468	PRO	0	0.004	-0.011	18.959	-0.135	-0.135	0.000	0.000	0.000	0.000
70	X	469	VAL	0	0.038	0.012	19.780	-0.713	-0.713	0.000	0.000	0.000	0.000
71	X	470	LYS	1	0.931	0.963	13.929	19.194	19.194	0.000	0.000	0.000	0.000
72	X	471	GLN	0	-0.025	-0.025	17.360	-0.388	-0.388	0.000	0.000	0.000	0.000
73	X	472	TYR	0	0.043	0.018	17.426	0.568	0.568	0.000	0.000	0.000	0.000
74	X	473	LEU	0	-0.038	-0.012	20.965	-0.134	-0.134	0.000	0.000	0.000	0.000
75	X	474	ILE	0	0.077	0.059	22.469	0.127	0.127	0.000	0.000	0.000	0.000
76	X	475	MET	0	-0.076	-0.048	25.130	0.338	0.338	0.000	0.000	0.000	0.000
77	X	476	GLU	-1	-0.813	-0.907	25.687	-11.831	-11.831	0.000	0.000	0.000	0.000
78	X	477	ASN	0	-0.020	-0.001	29.338	-0.062	-0.062	0.000	0.000	0.000	0.000
79	X	478	TYR	0	-0.017	-0.030	31.560	0.214	0.214	0.000	0.000	0.000	0.000
80	X	479	ASN	0	0.031	0.018	35.102	0.029	0.029	0.000	0.000	0.000	0.000
81	X	480	PRO	0	0.069	0.032	36.130	0.169	0.169	0.000	0.000	0.000	0.000
82	X	481	ASP	-1	-0.870	-0.932	38.220	-7.615	-7.615	0.000	0.000	0.000	0.000
83	X	482	THR	0	-0.078	-0.044	40.864	0.219	0.219	0.000	0.000	0.000	0.000
84	X	483	ILE	0	0.012	0.011	36.562	0.170	0.170	0.000	0.000	0.000	0.000
85	X	484	PHE	0	0.028	0.018	40.891	0.139	0.139	0.000	0.000	0.000	0.000
86	X	485	ASN	0	0.001	-0.006	42.725	0.212	0.212	0.000	0.000	0.000	0.000
87	X	486	GLY	0	-0.037	-0.016	44.634	0.177	0.177	0.000	0.000	0.000	0.000
88	X	487	ILE	0	0.041	0.021	40.650	0.138	0.138	0.000	0.000	0.000	0.000
89	X	488	VAL	0	0.022	0.017	45.216	0.156	0.156	0.000	0.000	0.000	0.000
90	X	489	LYS	1	0.928	0.961	48.118	6.433	6.433	0.000	0.000	0.000	0.000
91	X	490	ILE	0	-0.018	-0.005	46.015	0.146	0.146	0.000	0.000	0.000	0.000
92	X	491	ASN	0	0.054	0.025	47.979	0.121	0.121	0.000	0.000	0.000	0.000
93	X	492	SER	0	-0.087	-0.040	49.914	0.130	0.130	0.000	0.000	0.000	0.000
94	X	493	ASN	0	-0.065	-0.037	52.907	0.200	0.200	0.000	0.000	0.000	0.000
95	X	494	GLU	-1	-0.852	-0.939	49.369	-6.128	-6.128	0.000	0.000	0.000	0.000
96	X	495	LYS	1	0.818	0.920	52.230	6.019	6.019	0.000	0.000	0.000	0.000
97	X	496	THR	0	0.001	0.019	46.981	0.008	0.008	0.000	0.000	0.000	0.000
98	X	497	PHE	0	-0.024	-0.010	43.210	-0.037	-0.037	0.000	0.000	0.000	0.000
99	X	498	ASP	-1	-0.815	-0.903	48.298	-6.393	-6.393	0.000	0.000	0.000	0.000
100	X	499	ASP	-1	-0.869	-0.964	48.625	-6.235	-6.235	0.000	0.000	0.000	0.000
101	X	500	GLU	-1	-0.965	-0.974	47.332	-6.651	-6.651	0.000	0.000	0.000	0.000
102	X	501	ILE	0	-0.001	0.000	43.479	-0.207	-0.207	0.000	0.000	0.000	0.000
103	X	502	LEU	0	-0.024	-0.017	43.740	-0.192	-0.192	0.000	0.000	0.000	0.000
104	X	503	ALA	0	-0.018	-0.013	43.980	-0.164	-0.164	0.000	0.000	0.000	0.000
105	X	504	GLN	0	-0.014	-0.006	40.678	-0.220	-0.220	0.000	0.000	0.000	0.000
106	X	505	ILE	0	-0.015	0.010	39.617	-0.242	-0.242	0.000	0.000	0.000	0.000
107	X	506	GLY	0	0.012	0.007	39.128	-0.207	-0.207	0.000	0.000	0.000	0.000
108	X	507	GLY	0	-0.021	-0.008	39.082	-0.167	-0.167	0.000	0.000	0.000	0.000
109	X	508	ALA	0	0.080	0.038	35.474	-0.235	-0.235	0.000	0.000	0.000	0.000
110	X	509	LEU	0	-0.005	-0.008	34.434	-0.275	-0.275	0.000	0.000	0.000	0.000
111	X	510	HIS	1	0.761	0.863	35.091	8.196	8.196	0.000	0.000	0.000	0.000
112	X	511	ASP	-1	-0.885	-0.933	30.586	-10.478	-10.478	0.000	0.000	0.000	0.000
113	X	512	ILE	0	0.011	0.006	28.982	-0.028	-0.028	0.000	0.000	0.000	0.000
114	X	513	ASP	-1	-0.895	-0.944	24.832	-12.396	-12.396	0.000	0.000	0.000	0.000
115	X	514	GLU	-1	-0.905	-0.965	25.430	-12.528	-12.528	0.000	0.000	0.000	0.000
116	X	515	SER	0	-0.020	0.008	28.469	0.281	0.281	0.000	0.000	0.000	0.000
117	X	516	TRP	0	0.018	-0.008	26.214	0.438	0.438	0.000	0.000	0.000	0.000
118	X	517	GLU	-1	-0.866	-0.922	30.231	-9.287	-9.287	0.000	0.000	0.000	0.000
119	X	518	LEU	0	0.031	0.009	31.870	0.284	0.284	0.000	0.000	0.000	0.000
120	X	519	LEU	0	-0.012	0.009	32.218	0.306	0.306	0.000	0.000	0.000	0.000
121	X	520	LEU	0	0.029	0.016	31.044	0.233	0.233	0.000	0.000	0.000	0.000
122	X	521	SER	0	-0.059	-0.039	34.208	0.290	0.290	0.000	0.000	0.000	0.000
123	X	522	PHE	0	0.033	-0.002	37.298	0.243	0.243	0.000	0.000	0.000	0.000
124	X	523	ALA	0	0.012	0.005	36.209	0.231	0.231	0.000	0.000	0.000	0.000
125	X	524	ASN	0	0.077	0.037	35.342	0.179	0.179	0.000	0.000	0.000	0.000
126	X	525	THR	0	-0.030	0.006	39.053	0.236	0.236	0.000	0.000	0.000	0.000
127	X	526	ILE	0	-0.013	-0.002	41.157	0.176	0.176	0.000	0.000	0.000	0.000
128	X	527	ARG	1	0.928	0.960	38.447	7.769	7.769	0.000	0.000	0.000	0.000
129	X	528	SER	0	-0.063	-0.032	41.948	0.116	0.116	0.000	0.000	0.000	0.000
130	X	529	ASN	0	-0.066	-0.032	44.061	0.248	0.248	0.000	0.000	0.000	0.000
131	X	530	TRP	0	-0.046	-0.014	45.397	0.054	0.054	0.000	0.000	0.000	0.000
132	X	531	GLU	-1	-0.922	-0.936	47.160	-6.007	-6.007	0.000	0.000	0.000	0.000
133	X	532	ILE	0	-0.066	-0.037	45.726	-0.079	-0.079	0.000	0.000	0.000	0.000
134	X	533	LYS	1	0.904	0.921	42.261	6.805	6.805	0.000	0.000	0.000	0.000
135	X	534	THR	0	-0.015	-0.021	41.046	-0.150	-0.150	0.000	0.000	0.000	0.000
136	X	535	PRO	0	0.027	0.009	39.673	-0.216	-0.216	0.000	0.000	0.000	0.000
137	X	536	ALA	0	0.040	0.037	38.411	-0.199	-0.199	0.000	0.000	0.000	0.000
138	X	537	TYR	0	-0.054	-0.066	36.181	-0.293	-0.293	0.000	0.000	0.000	0.000
139	X	538	ASP	-1	-0.892	-0.946	34.859	-8.876	-8.876	0.000	0.000	0.000	0.000
140	X	539	ILE	0	0.029	0.013	34.130	-0.270	-0.270	0.000	0.000	0.000	0.000
141	X	540	VAL	0	0.050	0.023	31.336	-0.345	-0.345	0.000	0.000	0.000	0.000
142	X	541	ARG	1	0.704	0.834	30.161	9.102	9.102	0.000	0.000	0.000	0.000
143	X	542	LEU	0	-0.053	-0.016	28.995	-0.387	-0.387	0.000	0.000	0.000	0.000
144	X	543	ILE	0	0.056	0.039	28.032	-0.319	-0.319	0.000	0.000	0.000	0.000
145	X	544	VAL	0	-0.013	0.003	25.961	-0.344	-0.344	0.000	0.000	0.000	0.000
146	X	545	LYS	1	0.813	0.906	21.672	12.474	12.474	0.000	0.000	0.000	0.000
147	X	546	LYS	1	0.861	0.940	21.904	12.082	12.082	0.000	0.000	0.000	0.000
148	X	547	LEU	0	-0.008	0.022	23.912	-0.087	-0.087	0.000	0.000	0.000	0.000
149	X	548	PRO	0	0.065	0.054	23.340	-0.508	-0.508	0.000	0.000	0.000	0.000
150	X	549	TYR	0	-0.011	-0.027	23.629	-0.416	-0.416	0.000	0.000	0.000	0.000
151	X	550	SER	0	0.020	0.006	25.637	0.269	0.269	0.000	0.000	0.000	0.000
152	X	551	SER	0	-0.018	-0.023	27.115	0.213	0.213	0.000	0.000	0.000	0.000
153	X	552	ASP	-1	-0.853	-0.925	28.577	-9.934	-9.934	0.000	0.000	0.000	0.000
154	X	553	ILE	0	-0.020	-0.023	28.563	0.241	0.241	0.000	0.000	0.000	0.000
155	X	554	LYS	1	0.862	0.926	31.770	8.447	8.447	0.000	0.000	0.000	0.000
156	X	555	ASP	-1	-0.873	-0.948	33.553	-7.930	-7.930	0.000	0.000	0.000	0.000
157	X	556	TYR	0	-0.032	-0.031	34.200	0.245	0.245	0.000	0.000	0.000	0.000
158	X	557	ILE	0	-0.018	-0.016	31.304	0.097	0.097	0.000	0.000	0.000	0.000
159	X	558	GLU	-1	-0.901	-0.937	34.916	-7.882	-7.882	0.000	0.000	0.000	0.000
160	X	559	GLU	-1	-0.838	-0.878	37.904	-7.159	-7.159	0.000	0.000	0.000	0.000
161	X	560	GLY	0	-0.002	-0.002	38.301	0.190	0.190	0.000	0.000	0.000	0.000
162	X	561	LEU	0	-0.027	-0.020	34.156	0.030	0.030	0.000	0.000	0.000	0.000
163	X	562	GLY	0	0.075	0.042	37.870	0.084	0.084	0.000	0.000	0.000	0.000
164	X	563	ASN	0	-0.066	-0.024	41.002	0.366	0.366	0.000	0.000	0.000	0.000
165	X	564	LYS	1	1.025	0.992	43.082	6.156	6.156	0.000	0.000	0.000	0.000
166	X	565	ASN	0	-0.042	-0.014	44.427	0.029	0.029	0.000	0.000	0.000	0.000
167	X	566	ILE	0	0.092	0.040	42.347	-0.152	-0.152	0.000	0.000	0.000	0.000
168	X	567	THR	0	-0.036	-0.020	41.306	-0.210	-0.210	0.000	0.000	0.000	0.000
169	X	568	LEU	0	0.015	0.005	39.863	-0.190	-0.190	0.000	0.000	0.000	0.000
170	X	569	THR	0	0.048	0.067	38.489	-0.262	-0.262	0.000	0.000	0.000	0.000
171	X	570	MET	0	-0.060	-0.021	36.981	-0.361	-0.361	0.000	0.000	0.000	0.000
172	X	571	LEU	0	-0.029	-0.034	35.432	-0.277	-0.277	0.000	0.000	0.000	0.000
173	X	572	THR	0	0.050	0.005	34.015	-0.299	-0.299	0.000	0.000	0.000	0.000
174	X	573	VAL	0	-0.004	0.004	32.417	-0.299	-0.299	0.000	0.000	0.000	0.000
175	X	574	ARG	1	0.893	0.945	30.958	8.568	8.568	0.000	0.000	0.000	0.000
176	X	575	ILE	0	0.021	0.017	29.422	-0.387	-0.387	0.000	0.000	0.000	0.000
177	X	576	LEU	0	0.020	0.011	28.009	-0.418	-0.418	0.000	0.000	0.000	0.000
178	X	577	VAL	0	-0.032	-0.016	26.579	-0.401	-0.401	0.000	0.000	0.000	0.000
179	X	578	ASN	0	0.023	-0.015	24.956	-0.682	-0.682	0.000	0.000	0.000	0.000
180	X	579	CYS	0	-0.033	0.003	23.679	-0.394	-0.394	0.000	0.000	0.000	0.000
181	X	580	PHE	0	-0.035	-0.018	21.048	-0.432	-0.432	0.000	0.000	0.000	0.000
182	X	581	ASN	0	-0.015	-0.017	18.594	-0.270	-0.270	0.000	0.000	0.000	0.000
183	X	582	ASN	0	-0.002	-0.001	19.674	-0.735	-0.735	0.000	0.000	0.000	0.000
184	X	583	GLU	-1	-0.849	-0.933	14.057	-19.540	-19.540	0.000	0.000	0.000	0.000
185	X	584	ASN	0	0.003	0.003	16.299	-0.953	-0.953	0.000	0.000	0.000	0.000
186	X	585	TRP	0	-0.036	-0.017	18.742	0.149	0.149	0.000	0.000	0.000	0.000
187	X	586	GLY	0	0.017	0.019	20.716	0.449	0.449	0.000	0.000	0.000	0.000
188	X	587	VAL	0	0.027	0.004	17.734	0.434	0.434	0.000	0.000	0.000	0.000
189	X	588	LYS	1	1.000	1.009	20.192	12.692	12.692	0.000	0.000	0.000	0.000
190	X	589	LEU	0	-0.024	-0.006	21.511	0.472	0.472	0.000	0.000	0.000	0.000
191	X	590	LEU	0	-0.003	0.005	23.509	0.465	0.465	0.000	0.000	0.000	0.000
192	X	591	GLU	-1	-0.864	-0.921	20.162	-13.663	-13.663	0.000	0.000	0.000	0.000
193	X	592	SER	0	-0.036	-0.026	24.186	0.319	0.319	0.000	0.000	0.000	0.000
194	X	593	ASN	0	0.025	0.000	26.566	0.471	0.471	0.000	0.000	0.000	0.000
195	X	594	GLN	0	-0.058	-0.042	29.596	0.183	0.183	0.000	0.000	0.000	0.000
196	X	595	VAL	0	0.054	0.034	28.659	0.329	0.329	0.000	0.000	0.000	0.000
197	X	596	TYR	0	-0.023	-0.050	26.997	0.438	0.438	0.000	0.000	0.000	0.000
198	X	597	LYS	1	0.876	0.947	30.280	8.711	8.711	0.000	0.000	0.000	0.000
199	X	598	SER	0	0.002	-0.004	33.464	0.212	0.212	0.000	0.000	0.000	0.000
200	X	599	ILE	0	-0.018	0.016	30.219	0.222	0.222	0.000	0.000	0.000	0.000
201	X	600	PHE	0	0.012	-0.027	30.156	0.088	0.088	0.000	0.000	0.000	0.000
202	X	601	GLU	-1	-0.898	-0.930	35.600	-7.653	-7.653	0.000	0.000	0.000	0.000
203	X	602	THR	0	-0.062	-0.028	37.228	0.200	0.200	0.000	0.000	0.000	0.000
204	X	603	ILE	0	-0.072	-0.028	34.015	0.081	0.081	0.000	0.000	0.000	0.000
205	X	604	ASP	-1	-0.854	-0.917	38.551	-7.137	-7.137	0.000	0.000	0.000	0.000
206	X	605	THR	0	0.003	-0.029	41.208	-0.151	-0.151	0.000	0.000	0.000	0.000
207	X	606	GLU	-1	-0.991	-0.974	43.107	-6.369	-6.369	0.000	0.000	0.000	0.000
208	X	607	PHE	0	0.002	-0.016	41.848	0.032	0.032	0.000	0.000	0.000	0.000
209	X	608	SER	0	-0.047	-0.048	47.691	0.081	0.081	0.000	0.000	0.000	0.000
210	X	609	GLN	0	-0.005	0.004	50.686	0.071	0.071	0.000	0.000	0.000	0.000
211	X	610	ALA	0	-0.007	0.023	46.624	0.015	0.015	0.000	0.000	0.000	0.000
212	X	611	SER	0	0.031	0.019	47.899	0.026	0.026	0.000	0.000	0.000	0.000
213	X	612	ALA	0	0.112	0.037	47.174	-0.122	-0.122	0.000	0.000	0.000	0.000
214	X	613	LYS	1	0.986	0.996	41.808	7.324	7.324	0.000	0.000	0.000	0.000
215	X	614	GLN	0	-0.044	-0.035	43.191	-0.135	-0.135	0.000	0.000	0.000	0.000
216	X	615	SER	0	0.098	0.051	42.334	-0.176	-0.176	0.000	0.000	0.000	0.000
217	X	616	GLN	0	0.037	0.023	41.263	-0.169	-0.169	0.000	0.000	0.000	0.000
218	X	617	ASN	0	-0.075	-0.046	38.216	-0.400	-0.400	0.000	0.000	0.000	0.000
219	X	618	LEU	0	0.012	0.020	37.386	-0.270	-0.270	0.000	0.000	0.000	0.000
220	X	619	ALA	0	0.068	0.044	36.840	-0.247	-0.247	0.000	0.000	0.000	0.000
221	X	620	ILE	0	0.003	-0.005	33.632	-0.267	-0.267	0.000	0.000	0.000	0.000
222	X	621	ALA	0	-0.025	0.004	32.770	-0.356	-0.356	0.000	0.000	0.000	0.000
223	X	622	VAL	0	0.041	0.019	32.011	-0.338	-0.338	0.000	0.000	0.000	0.000
224	X	623	SER	0	-0.002	-0.009	32.259	-0.308	-0.308	0.000	0.000	0.000	0.000
225	X	624	THR	0	-0.015	-0.028	27.743	-0.351	-0.351	0.000	0.000	0.000	0.000
226	X	625	LEU	0	0.001	0.009	27.726	-0.440	-0.440	0.000	0.000	0.000	0.000
227	X	626	ILE	0	0.009	0.007	27.806	-0.316	-0.316	0.000	0.000	0.000	0.000
228	X	627	PHE	0	-0.030	-0.009	22.925	-0.200	-0.200	0.000	0.000	0.000	0.000
229	X	628	ASN	0	0.023	0.026	23.642	-0.610	-0.610	0.000	0.000	0.000	0.000
230	X	629	TYR	0	0.015	-0.016	23.067	-0.454	-0.454	0.000	0.000	0.000	0.000
231	X	630	SER	0	-0.046	-0.030	24.290	-0.282	-0.282	0.000	0.000	0.000	0.000
232	X	631	ALA	0	0.008	0.006	20.240	-0.303	-0.303	0.000	0.000	0.000	0.000
233	X	632	LEU	0	0.000	0.008	19.212	-0.713	-0.713	0.000	0.000	0.000	0.000
234	X	633	VAL	0	0.008	0.005	20.139	-0.392	-0.392	0.000	0.000	0.000	0.000
235	X	634	THR	0	-0.071	-0.047	20.103	-0.488	-0.488	0.000	0.000	0.000	0.000
236	X	635	LYS	1	0.771	0.883	14.608	17.390	17.390	0.000	0.000	0.000	0.000
237	X	636	GLY	0	-0.010	0.013	16.364	-0.729	-0.729	0.000	0.000	0.000	0.000
238	X	637	ASN	0	-0.054	-0.025	13.774	0.124	0.124	0.000	0.000	0.000	0.000
239	X	638	SER	0	0.006	0.000	17.902	0.017	0.017	0.000	0.000	0.000	0.000
240	X	639	ASP	-1	-0.816	-0.874	21.386	-11.035	-11.035	0.000	0.000	0.000	0.000
241	X	640	LEU	0	-0.006	-0.013	24.089	-0.013	-0.013	0.000	0.000	0.000	0.000
242	X	641	GLU	-1	-0.904	-0.961	26.539	-9.844	-9.844	0.000	0.000	0.000	0.000
243	X	642	LEU	0	-0.009	0.005	24.405	0.236	0.236	0.000	0.000	0.000	0.000
244	X	643	LEU	0	0.015	0.013	26.426	0.132	0.132	0.000	0.000	0.000	0.000
245	X	644	PRO	0	-0.010	-0.012	28.615	0.195	0.195	0.000	0.000	0.000	0.000
246	X	645	ILE	0	0.031	0.030	31.142	0.238	0.238	0.000	0.000	0.000	0.000
247	X	646	VAL	0	0.006	-0.002	27.698	0.165	0.165	0.000	0.000	0.000	0.000
248	X	647	ALA	0	-0.010	-0.023	31.093	0.151	0.151	0.000	0.000	0.000	0.000
249	X	648	ASP	-1	-0.910	-0.950	33.005	-7.818	-7.818	0.000	0.000	0.000	0.000
250	X	649	ALA	0	0.041	0.026	33.515	0.211	0.211	0.000	0.000	0.000	0.000
251	X	650	ILE	0	-0.034	-0.026	30.678	0.170	0.170	0.000	0.000	0.000	0.000
252	X	651	ASN	0	-0.024	-0.040	35.241	0.196	0.196	0.000	0.000	0.000	0.000
253	X	652	THR	0	-0.082	-0.034	38.022	0.230	0.230	0.000	0.000	0.000	0.000
254	X	653	LYS	1	0.885	0.969	37.579	8.026	8.026	0.000	0.000	0.000	0.000
255	X	654	TYR	0	0.016	-0.019	36.049	0.025	0.025	0.000	0.000	0.000	0.000
256	X	655	GLY	0	0.028	0.024	38.203	0.076	0.076	0.000	0.000	0.000	0.000
257	X	656	PRO	0	-0.048	-0.041	38.989	0.101	0.101	0.000	0.000	0.000	0.000
258	X	657	LEU	0	-0.011	0.021	41.238	0.189	0.189	0.000	0.000	0.000	0.000
259	X	658	GLU	-1	-0.881	-0.938	42.683	-6.729	-6.729	0.000	0.000	0.000	0.000
260	X	659	GLU	-1	-0.922	-0.974	41.777	-7.316	-7.316	0.000	0.000	0.000	0.000
261	X	660	TYR	0	-0.028	-0.030	36.259	-0.219	-0.219	0.000	0.000	0.000	0.000
262	X	661	GLN	0	-0.020	-0.033	39.182	-0.080	-0.080	0.000	0.000	0.000	0.000
263	X	662	GLU	-1	-0.933	-0.958	41.114	-6.940	-6.940	0.000	0.000	0.000	0.000
264	X	663	CYS	0	-0.064	-0.006	39.334	0.019	0.019	0.000	0.000	0.000	0.000
265	X	664	GLU	-1	-0.849	-0.924	36.610	-8.745	-8.745	0.000	0.000	0.000	0.000
266	X	665	GLU	-1	-0.808	-0.921	33.655	-9.706	-9.706	0.000	0.000	0.000	0.000
267	X	666	ALA	0	0.010	0.002	33.883	-0.326	-0.326	0.000	0.000	0.000	0.000
268	X	667	ALA	0	0.062	0.034	34.668	-0.213	-0.213	0.000	0.000	0.000	0.000
269	X	668	TYR	0	-0.019	-0.012	27.703	-0.273	-0.273	0.000	0.000	0.000	0.000
270	X	669	ARG	1	0.831	0.919	29.526	9.854	9.854	0.000	0.000	0.000	0.000
271	X	670	LEU	0	0.040	0.022	30.212	-0.280	-0.280	0.000	0.000	0.000	0.000
272	X	671	THR	0	-0.035	-0.020	31.716	0.015	0.015	0.000	0.000	0.000	0.000
273	X	672	VAL	0	-0.014	-0.009	25.762	-0.135	-0.135	0.000	0.000	0.000	0.000
274	X	673	ALA	0	0.012	0.017	27.445	-0.321	-0.321	0.000	0.000	0.000	0.000
275	X	674	TYR	0	-0.018	-0.031	28.321	-0.091	-0.091	0.000	0.000	0.000	0.000
276	X	675	GLY	0	0.020	-0.001	28.474	-0.022	-0.022	0.000	0.000	0.000	0.000
277	X	676	ASN	0	0.029	0.001	23.028	-0.414	-0.414	0.000	0.000	0.000	0.000
278	X	677	LEU	0	-0.003	0.017	25.148	-0.276	-0.276	0.000	0.000	0.000	0.000
279	X	678	ALA	0	-0.011	-0.007	27.452	0.010	0.010	0.000	0.000	0.000	0.000
280	X	679	THR	0	-0.107	-0.061	23.312	-0.161	-0.161	0.000	0.000	0.000	0.000
281	X	680	VAL	0	-0.017	-0.007	22.784	-0.302	-0.302	0.000	0.000	0.000	0.000
282	X	681	GLU	-1	-0.857	-0.917	25.235	-9.471	-9.471	0.000	0.000	0.000	0.000
283	X	682	PRO	0	0.030	-0.002	28.152	0.204	0.204	0.000	0.000	0.000	0.000
284	X	683	THR	0	-0.017	-0.013	30.522	0.275	0.275	0.000	0.000	0.000	0.000
285	X	684	LEU	0	0.029	0.016	30.483	0.258	0.258	0.000	0.000	0.000	0.000
286	X	685	ARG	1	0.977	1.008	29.070	10.464	10.464	0.000	0.000	0.000	0.000
287	X	686	GLN	0	-0.083	-0.040	32.277	-0.010	-0.010	0.000	0.000	0.000	0.000
288	X	687	PHE	0	-0.020	-0.014	35.322	0.265	0.265	0.000	0.000	0.000	0.000
289	X	688	ALA	0	0.065	0.055	34.526	0.192	0.192	0.000	0.000	0.000	0.000
290	X	689	ASN	0	-0.074	-0.042	36.590	0.262	0.262	0.000	0.000	0.000	0.000
291	X	690	SER	0	-0.050	-0.028	39.995	0.209	0.209	0.000	0.000	0.000	0.000
292	X	691	VAL	0	0.013	0.024	37.548	0.186	0.186	0.000	0.000	0.000	0.000
293	X	692	THR	0	0.015	-0.012	40.580	-0.044	-0.044	0.000	0.000	0.000	0.000
294	X	693	TRP	0	0.043	0.031	34.937	0.020	0.020	0.000	0.000	0.000	0.000
295	X	694	LEU	0	0.042	0.030	34.990	-0.038	-0.038	0.000	0.000	0.000	0.000
296	X	695	ALA	0	-0.014	-0.017	38.904	-0.045	-0.045	0.000	0.000	0.000	0.000
297	X	696	ASN	0	-0.039	-0.024	41.400	0.125	0.125	0.000	0.000	0.000	0.000
298	X	697	ILE	0	0.029	0.033	36.722	0.054	0.054	0.000	0.000	0.000	0.000
299	X	698	LYS	1	0.910	0.969	36.732	8.407	8.407	0.000	0.000	0.000	0.000
300	X	699	ARG	1	0.858	0.918	39.493	7.067	7.067	0.000	0.000	0.000	0.000
301	X	700	SER	0	-0.006	0.018	41.679	0.135	0.135	0.000	0.000	0.000	0.000
302	X	701	TYR	0	0.022	-0.007	37.783	0.006	0.006	0.000	0.000	0.000	0.000
303	X	702	GLY	0	0.002	0.006	37.156	-0.239	-0.239	0.000	0.000	0.000	0.000
304	X	703	ASN	0	-0.045	-0.031	36.691	-0.264	-0.264	0.000	0.000	0.000	0.000
305	X	704	VAL	0	-0.012	0.014	34.580	-0.076	-0.076	0.000	0.000	0.000	0.000
306	X	705	PRO	0	-0.001	-0.005	32.247	-0.174	-0.174	0.000	0.000	0.000	0.000
307	X	706	ARG	1	0.849	0.930	29.878	9.440	9.440	0.000	0.000	0.000	0.000
308	X	707	PHE	0	0.009	0.000	30.270	-0.272	-0.272	0.000	0.000	0.000	0.000
309	X	708	LYS	1	0.928	0.966	32.453	9.196	9.196	0.000	0.000	0.000	0.000
310	X	709	ASP	-1	-0.874	-0.935	26.900	-11.498	-11.498	0.000	0.000	0.000	0.000
311	X	710	ILE	0	-0.037	-0.008	27.131	-0.183	-0.183	0.000	0.000	0.000	0.000
312	X	711	PHE	0	0.001	-0.037	29.604	0.082	0.082	0.000	0.000	0.000	0.000
313	X	712	ASP	-1	-0.912	-0.956	30.754	-9.338	-9.338	0.000	0.000	0.000	0.000
314	X	713	ASP	-1	-0.762	-0.868	25.434	-12.084	-12.084	0.000	0.000	0.000	0.000
315	X	714	LEU	0	-0.107	-0.047	28.915	-0.058	-0.058	0.000	0.000	0.000	0.000
316	X	715	SER	0	-0.115	-0.057	31.526	0.324	0.324	0.000	0.000	0.000	0.000

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