FMO DATABASE

FMODB ID: N92YQ

Calculation Name: 4LMO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4LMO

Chain ID: A

ChEMBL ID:

UniProt ID: Q4KTA7

Base Structure: X-ray

Registration Date: 2023-06-22

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	250
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3400465.977594
FMO2-HF: Nuclear repulsion	3297724.371346
FMO2-HF: Total energy	-102741.606248
FMO2-MP2: Total energy	-103041.522149

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

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

Interactive mode: IFIE and PIEDA for fragment #1(A:294:SER)

Summations of interaction energy for fragment #1(A:294:SER)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-7.731	-4.544	0.28	-1.503	-1.964	-0.002

Interaction energy analysis for fragmet #1(A:294:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.092 / q_NPA : 0.035

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	296	SER	0	-0.076	-0.046	3.015	-2.489	-0.436	0.029	-1.025	-1.056	0.004
4	A	297	PHE	0	0.123	0.058	3.117	-0.941	0.193	0.251	-0.478	-0.908	-0.006
5	A	298	MET	0	0.034	0.019	6.076	0.265	0.265	0.000	0.000	0.000	0.000
6	A	299	ARG	1	0.919	0.955	7.315	-1.575	-1.575	0.000	0.000	0.000	0.000
7	A	300	THR	0	0.029	0.023	8.476	0.042	0.042	0.000	0.000	0.000	0.000
8	A	301	LEU	0	0.057	0.016	8.987	0.014	0.014	0.000	0.000	0.000	0.000
9	A	302	GLY	0	-0.010	0.007	11.785	0.013	0.013	0.000	0.000	0.000	0.000
10	A	303	PHE	0	-0.055	-0.041	13.706	0.037	0.037	0.000	0.000	0.000	0.000
11	A	304	LEU	0	-0.007	-0.001	13.807	0.007	0.007	0.000	0.000	0.000	0.000
12	A	305	TYR	0	0.018	0.001	14.748	0.013	0.013	0.000	0.000	0.000	0.000
13	A	306	GLY	0	-0.060	0.000	16.530	0.003	0.003	0.000	0.000	0.000	0.000
14	A	307	GLY	0	0.052	0.017	16.416	-0.060	-0.060	0.000	0.000	0.000	0.000
15	A	308	ARG	1	0.891	0.934	11.218	0.689	0.689	0.000	0.000	0.000	0.000
16	A	309	GLY	0	0.038	0.036	13.965	0.024	0.024	0.000	0.000	0.000	0.000
17	A	310	MET	0	0.030	-0.009	16.413	0.029	0.029	0.000	0.000	0.000	0.000
18	A	311	ARG	1	0.922	0.989	10.261	-0.481	-0.481	0.000	0.000	0.000	0.000
19	A	312	SER	0	-0.010	-0.001	13.374	0.081	0.081	0.000	0.000	0.000	0.000
20	A	313	PHE	0	0.030	0.029	15.007	-0.015	-0.015	0.000	0.000	0.000	0.000
21	A	314	LEU	0	0.042	0.015	18.612	0.056	0.056	0.000	0.000	0.000	0.000
22	A	315	LEU	0	-0.003	-0.001	20.533	0.038	0.038	0.000	0.000	0.000	0.000
23	A	316	ASN	0	-0.084	-0.048	16.842	0.030	0.030	0.000	0.000	0.000	0.000
24	A	317	ARG	1	0.927	0.982	15.976	-0.179	-0.179	0.000	0.000	0.000	0.000
25	A	318	LYS	1	0.918	0.958	14.676	-0.901	-0.901	0.000	0.000	0.000	0.000
26	A	319	LYS	1	0.931	0.977	17.801	-0.322	-0.322	0.000	0.000	0.000	0.000
27	A	320	LYS	1	0.938	0.971	15.796	-0.599	-0.599	0.000	0.000	0.000	0.000
28	A	321	THR	0	-0.077	-0.045	19.350	-0.046	-0.046	0.000	0.000	0.000	0.000
29	A	322	ALA	0	0.054	0.012	20.358	0.028	0.028	0.000	0.000	0.000	0.000
30	A	323	GLU	-1	-0.847	-0.908	20.171	0.495	0.495	0.000	0.000	0.000	0.000
31	A	324	GLY	0	0.008	0.006	16.602	0.093	0.093	0.000	0.000	0.000	0.000
32	A	325	PHE	0	-0.049	-0.022	12.920	-0.054	-0.054	0.000	0.000	0.000	0.000
33	A	326	ARG	1	0.835	0.907	17.433	-0.355	-0.355	0.000	0.000	0.000	0.000
34	A	327	LYS	1	0.960	0.974	18.902	-0.497	-0.497	0.000	0.000	0.000	0.000
35	A	328	ILE	0	0.039	0.029	20.887	-0.019	-0.019	0.000	0.000	0.000	0.000
36	A	329	GLN	0	0.000	-0.005	23.402	-0.028	-0.028	0.000	0.000	0.000	0.000
37	A	330	GLY	0	0.094	0.037	27.093	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	331	ARG	1	0.964	0.976	27.641	-0.251	-0.251	0.000	0.000	0.000	0.000
39	A	332	ASP	-1	-0.742	-0.835	25.678	0.282	0.282	0.000	0.000	0.000	0.000
40	A	333	LEU	0	0.016	0.015	26.535	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	334	ILE	0	0.038	0.025	28.319	-0.011	-0.011	0.000	0.000	0.000	0.000
42	A	335	ARG	1	0.800	0.892	28.862	-0.169	-0.169	0.000	0.000	0.000	0.000
43	A	336	ILE	0	-0.038	-0.018	24.262	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	337	VAL	0	-0.045	-0.016	28.212	-0.011	-0.011	0.000	0.000	0.000	0.000
45	A	338	PHE	0	-0.036	-0.022	31.091	-0.010	-0.010	0.000	0.000	0.000	0.000
46	A	339	PHE	0	-0.057	-0.022	32.355	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	340	GLU	-1	-0.804	-0.903	28.677	0.155	0.155	0.000	0.000	0.000	0.000
48	A	341	GLY	0	0.076	0.066	28.523	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	342	VAL	0	0.011	-0.033	22.964	0.021	0.021	0.000	0.000	0.000	0.000
50	A	343	LEU	0	0.055	0.031	22.431	0.030	0.030	0.000	0.000	0.000	0.000
51	A	344	TYR	0	0.019	0.016	24.057	0.025	0.025	0.000	0.000	0.000	0.000
52	A	345	LEU	0	-0.094	-0.059	19.960	0.024	0.024	0.000	0.000	0.000	0.000
53	A	346	ASN	0	-0.049	-0.043	17.931	0.014	0.014	0.000	0.000	0.000	0.000
54	A	347	GLY	0	0.026	0.022	21.136	0.008	0.008	0.000	0.000	0.000	0.000
55	A	348	LEU	0	0.016	0.034	24.257	-0.012	-0.012	0.000	0.000	0.000	0.000
56	A	349	GLU	-1	-0.963	-0.986	27.073	0.218	0.218	0.000	0.000	0.000	0.000
57	A	350	ARG	1	0.968	0.983	30.358	-0.116	-0.116	0.000	0.000	0.000	0.000
58	A	351	LYS	1	0.942	0.989	33.845	-0.136	-0.136	0.000	0.000	0.000	0.000
59	A	352	PRO	0	0.057	0.027	37.138	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	353	LYS	1	1.018	1.007	30.764	-0.204	-0.204	0.000	0.000	0.000	0.000
61	A	354	LYS	1	0.968	0.983	34.912	-0.119	-0.119	0.000	0.000	0.000	0.000
62	A	355	LEU	0	-0.007	-0.012	34.065	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	356	PRO	0	0.078	0.039	37.718	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	357	ARG	1	1.035	1.012	40.622	-0.082	-0.082	0.000	0.000	0.000	0.000
65	A	358	ARG	1	0.831	0.893	42.436	-0.069	-0.069	0.000	0.000	0.000	0.000
66	A	359	PHE	0	0.077	0.021	37.103	0.001	0.001	0.000	0.000	0.000	0.000
67	A	360	PHE	0	-0.045	-0.018	37.542	0.008	0.008	0.000	0.000	0.000	0.000
68	A	361	ASN	0	0.041	0.008	38.563	0.009	0.009	0.000	0.000	0.000	0.000
69	A	362	MET	0	-0.028	0.022	37.044	0.001	0.001	0.000	0.000	0.000	0.000
70	A	363	VAL	0	0.006	0.002	33.448	0.006	0.006	0.000	0.000	0.000	0.000
71	A	364	PRO	0	0.029	0.021	34.108	0.011	0.011	0.000	0.000	0.000	0.000
72	A	365	LEU	0	0.100	0.051	35.151	0.005	0.005	0.000	0.000	0.000	0.000
73	A	366	PHE	0	0.045	0.016	31.444	0.003	0.003	0.000	0.000	0.000	0.000
74	A	367	SER	0	-0.087	-0.071	30.372	0.018	0.018	0.000	0.000	0.000	0.000
75	A	368	GLN	0	-0.054	-0.020	30.421	0.015	0.015	0.000	0.000	0.000	0.000
76	A	369	LEU	0	0.033	0.030	28.608	0.005	0.005	0.000	0.000	0.000	0.000
77	A	370	LEU	0	-0.015	-0.015	24.823	0.006	0.006	0.000	0.000	0.000	0.000
78	A	371	ARG	1	0.917	0.960	26.370	-0.155	-0.155	0.000	0.000	0.000	0.000
79	A	372	GLN	0	-0.026	-0.020	27.999	0.007	0.007	0.000	0.000	0.000	0.000
80	A	373	HIS	0	0.031	0.026	21.231	-0.031	-0.031	0.000	0.000	0.000	0.000
81	A	374	ARG	1	0.817	0.881	22.098	-0.294	-0.294	0.000	0.000	0.000	0.000
82	A	375	ARG	1	0.970	0.993	23.804	-0.138	-0.138	0.000	0.000	0.000	0.000
83	A	376	CYS	0	-0.015	0.026	25.641	-0.021	-0.021	0.000	0.000	0.000	0.000
84	A	377	PRO	0	0.003	0.013	24.413	0.011	0.011	0.000	0.000	0.000	0.000
85	A	378	TYR	0	0.056	-0.026	22.229	-0.029	-0.029	0.000	0.000	0.000	0.000
86	A	379	SER	0	0.050	0.026	20.508	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	380	ARG	1	0.999	0.996	23.108	-0.084	-0.084	0.000	0.000	0.000	0.000
88	A	381	LEU	0	0.014	-0.003	26.580	-0.012	-0.012	0.000	0.000	0.000	0.000
89	A	382	LEU	0	0.029	0.035	22.696	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	383	GLN	0	0.027	0.000	24.862	-0.025	-0.025	0.000	0.000	0.000	0.000
91	A	384	LYS	1	0.951	1.001	27.522	-0.023	-0.023	0.000	0.000	0.000	0.000
92	A	385	THR	0	-0.056	-0.047	29.651	0.000	0.000	0.000	0.000	0.000	0.000
93	A	386	CYS	0	-0.078	-0.062	28.191	0.007	0.007	0.000	0.000	0.000	0.000
94	A	387	PRO	0	0.010	0.027	27.380	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	388	LEU	0	-0.022	-0.004	21.502	-0.009	-0.009	0.000	0.000	0.000	0.000
96	A	389	VAL	0	-0.001	-0.005	25.784	0.013	0.013	0.000	0.000	0.000	0.000
97	A	390	GLY	0	0.071	0.039	25.956	-0.014	-0.014	0.000	0.000	0.000	0.000
98	A	391	ILE	0	-0.004	-0.009	19.472	-0.019	-0.019	0.000	0.000	0.000	0.000
99	A	392	LYS	1	0.888	0.920	18.079	0.115	0.115	0.000	0.000	0.000	0.000
100	A	393	ASP	-1	-0.856	-0.919	20.909	-0.185	-0.185	0.000	0.000	0.000	0.000
101	A	394	ALA	0	-0.081	-0.035	21.843	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	395	GLY	0	0.043	0.025	23.050	0.015	0.015	0.000	0.000	0.000	0.000
103	A	396	GLN	0	-0.030	-0.021	23.568	-0.016	-0.016	0.000	0.000	0.000	0.000
104	A	397	ALA	0	0.006	0.025	25.279	0.015	0.015	0.000	0.000	0.000	0.000
105	A	398	GLU	-1	-0.860	-0.932	25.455	-0.249	-0.249	0.000	0.000	0.000	0.000
106	A	399	LEU	0	0.003	-0.014	23.752	0.005	0.005	0.000	0.000	0.000	0.000
107	A	400	SER	0	0.016	-0.010	26.444	0.002	0.002	0.000	0.000	0.000	0.000
108	A	401	SER	0	0.039	0.031	27.903	0.020	0.020	0.000	0.000	0.000	0.000
109	A	402	PHE	0	-0.036	-0.032	24.421	0.011	0.011	0.000	0.000	0.000	0.000
110	A	403	LEU	0	0.004	0.023	26.988	0.009	0.009	0.000	0.000	0.000	0.000
111	A	404	PRO	0	0.025	0.023	28.652	0.009	0.009	0.000	0.000	0.000	0.000
112	A	405	GLN	0	0.006	0.021	26.132	0.019	0.019	0.000	0.000	0.000	0.000
113	A	406	HIS	0	-0.022	-0.007	27.118	-0.010	-0.010	0.000	0.000	0.000	0.000
114	A	408	GLY	0	0.079	0.037	30.187	0.000	0.000	0.000	0.000	0.000	0.000
115	A	409	SER	0	0.090	0.025	32.591	0.007	0.007	0.000	0.000	0.000	0.000
116	A	410	HIS	0	-0.002	-0.006	33.639	0.009	0.009	0.000	0.000	0.000	0.000
117	A	411	ARG	1	0.922	0.959	31.965	0.058	0.058	0.000	0.000	0.000	0.000
118	A	412	VAL	0	0.030	0.024	28.694	0.008	0.008	0.000	0.000	0.000	0.000
119	A	413	TYR	0	-0.006	-0.015	30.812	0.010	0.010	0.000	0.000	0.000	0.000
120	A	414	LEU	0	-0.011	0.001	33.492	0.009	0.009	0.000	0.000	0.000	0.000
121	A	415	PHE	0	0.045	0.019	24.629	0.010	0.010	0.000	0.000	0.000	0.000
122	A	416	VAL	0	0.042	0.019	28.636	0.013	0.013	0.000	0.000	0.000	0.000
123	A	417	ARG	1	0.842	0.908	30.481	0.005	0.005	0.000	0.000	0.000	0.000
124	A	418	GLU	-1	-0.861	-0.926	31.621	0.028	0.028	0.000	0.000	0.000	0.000
125	A	419	CYS	0	-0.078	-0.032	27.708	0.013	0.013	0.000	0.000	0.000	0.000
126	A	420	LEU	0	-0.039	-0.023	30.035	0.014	0.014	0.000	0.000	0.000	0.000
127	A	421	LEU	0	-0.001	0.002	32.644	0.007	0.007	0.000	0.000	0.000	0.000
128	A	422	ALA	0	0.008	0.021	30.558	0.006	0.006	0.000	0.000	0.000	0.000
129	A	423	VAL	0	-0.057	-0.025	27.670	0.014	0.014	0.000	0.000	0.000	0.000
130	A	424	ILE	0	-0.022	-0.017	30.871	0.011	0.011	0.000	0.000	0.000	0.000
131	A	425	PRO	0	-0.016	0.002	33.234	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	426	GLN	0	0.114	0.044	36.341	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	427	GLU	-1	-0.878	-0.950	39.664	0.079	0.079	0.000	0.000	0.000	0.000
134	A	428	LEU	0	-0.062	-0.035	35.014	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	429	TRP	0	0.009	0.014	35.719	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	430	GLY	0	-0.024	-0.010	40.742	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	431	SER	0	-0.018	-0.040	44.135	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	432	GLU	-1	-0.768	-0.876	44.354	0.036	0.036	0.000	0.000	0.000	0.000
139	A	433	HIS	0	-0.032	-0.015	45.265	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	434	ASN	0	0.053	0.010	43.211	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	435	ARG	1	0.846	0.927	38.975	-0.036	-0.036	0.000	0.000	0.000	0.000
142	A	436	LEU	0	0.009	0.007	40.841	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	437	LEU	0	-0.002	-0.001	42.979	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	438	TYR	0	0.015	-0.006	34.936	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	439	PHE	0	0.007	-0.012	36.743	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	440	ALA	0	0.010	0.009	38.914	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	441	ARG	1	0.839	0.931	39.429	-0.017	-0.017	0.000	0.000	0.000	0.000
148	A	442	VAL	0	0.039	0.025	33.869	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	443	ARG	1	0.901	0.970	36.043	0.025	0.025	0.000	0.000	0.000	0.000
150	A	444	PHE	0	0.000	-0.009	37.954	-0.007	-0.007	0.000	0.000	0.000	0.000
151	A	445	PHE	0	0.047	0.032	31.512	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	446	LEU	0	0.005	-0.003	31.063	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	447	ARG	1	0.879	0.941	34.409	0.025	0.025	0.000	0.000	0.000	0.000
154	A	448	SER	0	-0.051	-0.025	36.874	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	449	GLY	0	0.010	0.014	33.410	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	450	LYS	1	0.946	0.983	33.796	0.038	0.038	0.000	0.000	0.000	0.000
157	A	451	PHE	0	-0.003	-0.017	29.951	0.007	0.007	0.000	0.000	0.000	0.000
158	A	452	GLU	-1	-0.838	-0.919	31.525	-0.043	-0.043	0.000	0.000	0.000	0.000
159	A	453	ARG	1	0.894	0.946	32.993	0.048	0.048	0.000	0.000	0.000	0.000
160	A	454	LEU	0	0.009	0.016	33.104	0.003	0.003	0.000	0.000	0.000	0.000
161	A	455	SER	0	0.086	0.044	36.538	0.004	0.004	0.000	0.000	0.000	0.000
162	A	456	VAL	0	0.035	0.001	37.813	0.002	0.002	0.000	0.000	0.000	0.000
163	A	457	ALA	0	0.012	0.005	40.117	0.002	0.002	0.000	0.000	0.000	0.000
164	A	458	GLU	-1	-0.902	-0.953	41.890	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	459	LEU	0	-0.065	-0.031	36.472	0.000	0.000	0.000	0.000	0.000	0.000
166	A	460	MET	0	-0.013	-0.014	40.969	0.004	0.004	0.000	0.000	0.000	0.000
167	A	461	TRP	0	0.061	0.044	43.371	0.001	0.001	0.000	0.000	0.000	0.000
168	A	462	LYS	1	0.954	0.968	46.552	-0.009	-0.009	0.000	0.000	0.000	0.000
169	A	463	ILE	0	0.004	0.022	42.928	0.001	0.001	0.000	0.000	0.000	0.000
170	A	464	LYS	1	0.914	0.967	46.341	-0.025	-0.025	0.000	0.000	0.000	0.000
171	A	465	VAL	0	0.066	0.025	45.523	0.003	0.003	0.000	0.000	0.000	0.000
172	A	466	ASN	0	0.038	0.003	46.528	0.006	0.006	0.000	0.000	0.000	0.000
173	A	467	ASN	0	-0.003	0.015	47.011	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	468	CYS	0	0.033	0.033	42.564	0.001	0.001	0.000	0.000	0.000	0.000
175	A	469	ASP	-1	-0.771	-0.901	45.010	0.058	0.058	0.000	0.000	0.000	0.000
176	A	470	TRP	0	-0.032	-0.021	37.975	0.004	0.004	0.000	0.000	0.000	0.000
177	A	471	LEU	0	-0.006	0.012	41.189	0.005	0.005	0.000	0.000	0.000	0.000
178	A	472	LYS	1	0.742	0.873	43.571	-0.054	-0.054	0.000	0.000	0.000	0.000
179	A	473	ILE	0	-0.012	-0.009	45.823	0.004	0.004	0.000	0.000	0.000	0.000
180	A	474	SER	0	0.022	0.003	48.050	0.000	0.000	0.000	0.000	0.000	0.000
181	A	475	LYS	1	0.941	0.961	50.824	-0.052	-0.052	0.000	0.000	0.000	0.000
182	A	476	THR	0	-0.004	0.027	53.486	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	477	GLY	0	0.078	0.046	56.764	0.001	0.001	0.000	0.000	0.000	0.000
184	A	478	ARG	1	0.990	0.993	57.486	-0.036	-0.036	0.000	0.000	0.000	0.000
185	A	479	VAL	0	-0.002	-0.017	52.459	0.002	0.002	0.000	0.000	0.000	0.000
186	A	480	PRO	0	-0.008	0.011	54.215	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	481	PRO	0	0.104	0.028	53.714	0.002	0.002	0.000	0.000	0.000	0.000
188	A	482	SER	0	0.039	0.019	51.572	0.000	0.000	0.000	0.000	0.000	0.000
189	A	483	GLU	-1	-0.733	-0.848	48.923	0.062	0.062	0.000	0.000	0.000	0.000
190	A	484	LEU	0	-0.001	-0.002	48.769	0.003	0.003	0.000	0.000	0.000	0.000
191	A	485	SER	0	0.009	0.024	48.241	0.001	0.001	0.000	0.000	0.000	0.000
192	A	486	TYR	0	0.029	0.013	41.958	0.003	0.003	0.000	0.000	0.000	0.000
193	A	487	ARG	1	0.871	0.932	44.094	-0.049	-0.049	0.000	0.000	0.000	0.000
194	A	488	THR	0	-0.019	-0.040	43.749	0.001	0.001	0.000	0.000	0.000	0.000
195	A	489	GLN	0	-0.005	0.007	41.071	0.005	0.005	0.000	0.000	0.000	0.000
196	A	490	ILE	0	-0.006	0.011	38.839	0.002	0.002	0.000	0.000	0.000	0.000
197	A	491	LEU	0	0.015	-0.006	38.581	0.004	0.004	0.000	0.000	0.000	0.000
198	A	492	GLY	0	0.044	0.020	38.944	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	493	GLN	0	-0.003	-0.009	35.352	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	494	PHE	0	0.017	0.010	33.470	0.003	0.003	0.000	0.000	0.000	0.000
201	A	495	LEU	0	0.032	0.005	34.219	0.001	0.001	0.000	0.000	0.000	0.000
202	A	496	ALA	0	0.034	0.022	34.885	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	497	TRP	0	0.006	0.011	26.704	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	498	LEU	0	-0.044	-0.020	30.039	0.002	0.002	0.000	0.000	0.000	0.000
205	A	499	LEU	0	0.001	0.007	30.927	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	500	ASP	-1	-0.897	-0.952	28.603	0.029	0.029	0.000	0.000	0.000	0.000
207	A	501	GLY	0	0.017	0.006	26.319	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	502	PHE	0	-0.101	-0.056	25.569	0.005	0.005	0.000	0.000	0.000	0.000
209	A	503	VAL	0	0.016	-0.005	26.435	-0.006	-0.006	0.000	0.000	0.000	0.000
210	A	504	VAL	0	0.060	0.026	25.782	-0.012	-0.012	0.000	0.000	0.000	0.000
211	A	505	GLY	0	0.009	0.017	23.214	-0.014	-0.014	0.000	0.000	0.000	0.000
212	A	506	LEU	0	-0.068	-0.041	22.342	-0.010	-0.010	0.000	0.000	0.000	0.000
213	A	507	VAL	0	-0.003	0.000	23.236	-0.018	-0.018	0.000	0.000	0.000	0.000
214	A	508	ARG	1	0.971	0.987	18.739	0.035	0.035	0.000	0.000	0.000	0.000
215	A	509	ALA	0	-0.039	-0.005	18.702	-0.031	-0.031	0.000	0.000	0.000	0.000
216	A	510	CYS	0	-0.058	-0.035	18.787	-0.027	-0.027	0.000	0.000	0.000	0.000
217	A	511	PHE	0	-0.028	-0.016	21.162	-0.015	-0.015	0.000	0.000	0.000	0.000
218	A	512	TYR	0	0.026	0.015	19.644	-0.010	-0.010	0.000	0.000	0.000	0.000
219	A	513	ALA	0	-0.036	-0.012	22.252	0.001	0.001	0.000	0.000	0.000	0.000
220	A	514	THR	0	-0.003	-0.005	24.843	-0.010	-0.010	0.000	0.000	0.000	0.000
221	A	515	GLU	-1	-0.909	-0.962	26.679	-0.138	-0.138	0.000	0.000	0.000	0.000
222	A	516	SER	0	-0.038	0.103	29.037	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	517	MET	0	-0.095	-0.059	26.338	0.004	0.004	0.000	0.000	0.000	0.000
224	A	518	GLY	0	0.045	-0.060	31.373	-0.007	-0.007	0.000	0.000	0.000	0.000
225	A	519	GLN	0	0.017	-0.013	34.096	0.010	0.010	0.000	0.000	0.000	0.000
226	A	520	LYS	1	0.987	1.024	34.770	0.130	0.130	0.000	0.000	0.000	0.000
227	A	521	ASN	0	0.058	0.006	35.696	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	522	ALA	0	-0.011	-0.015	34.785	0.009	0.009	0.000	0.000	0.000	0.000
229	A	523	ILE	0	0.015	0.029	29.672	-0.008	-0.008	0.000	0.000	0.000	0.000
230	A	524	ARG	1	0.935	0.979	29.299	0.160	0.160	0.000	0.000	0.000	0.000
231	A	525	PHE	0	0.025	0.006	26.670	-0.010	-0.010	0.000	0.000	0.000	0.000
232	A	526	TYR	0	0.013	-0.011	23.654	0.007	0.007	0.000	0.000	0.000	0.000
233	A	527	ARG	1	0.864	0.934	22.041	0.118	0.118	0.000	0.000	0.000	0.000
234	A	528	GLN	0	0.035	0.007	16.366	0.014	0.014	0.000	0.000	0.000	0.000
235	A	529	GLU	-1	-0.898	-0.962	17.639	-0.231	-0.231	0.000	0.000	0.000	0.000
236	A	530	VAL	0	0.030	0.013	18.733	-0.042	-0.042	0.000	0.000	0.000	0.000
237	A	531	TRP	0	0.007	0.005	18.250	-0.007	-0.007	0.000	0.000	0.000	0.000
238	A	532	ALA	0	-0.016	-0.019	14.976	-0.033	-0.033	0.000	0.000	0.000	0.000
239	A	533	LYS	1	0.936	0.983	16.770	0.396	0.396	0.000	0.000	0.000	0.000
240	A	534	LEU	0	0.008	-0.003	18.990	-0.012	-0.012	0.000	0.000	0.000	0.000
241	A	535	GLN	0	-0.008	-0.008	17.145	-0.029	-0.029	0.000	0.000	0.000	0.000
242	A	536	ASP	-1	-0.900	-0.952	15.745	-0.768	-0.768	0.000	0.000	0.000	0.000
243	A	537	LEU	0	-0.036	-0.025	17.372	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	538	ALA	0	-0.011	0.001	20.936	0.024	0.024	0.000	0.000	0.000	0.000
245	A	539	PHE	0	-0.041	-0.019	17.889	0.024	0.024	0.000	0.000	0.000	0.000
246	A	540	ARG	1	0.947	0.979	17.401	0.522	0.522	0.000	0.000	0.000	0.000
247	A	541	SER	0	-0.024	-0.001	20.077	0.014	0.014	0.000	0.000	0.000	0.000
248	A	542	HIS	0	-0.023	-0.014	22.989	0.041	0.041	0.000	0.000	0.000	0.000
249	A	543	ILE	0	-0.050	-0.010	18.036	0.000	0.000	0.000	0.000	0.000	0.000
250	A	544	SER	0	0.017	0.019	20.331	-0.018	-0.018	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:294:SER)