FMO DATABASE

FMODB ID: JLV19

Calculation Name: 5XAV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5XAV

Chain ID: A

ChEMBL ID:

UniProt ID: E1APK1

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:

Apendix: None

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	376
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6565989.441334
FMO2-HF: Nuclear repulsion	6419347.187136
FMO2-HF: Total energy	-146642.254198
FMO2-MP2: Total energy	-147070.007245

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:174:PRO)

Summations of interaction energy for fragment #1(A:174:PRO)

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.
-4.224	-0.74	0.025	-1.562	-1.944	0.002

Interaction energy analysis for fragmet #1(A:174:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / q_NPA : 0.004

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	176	GLN	0	-0.039	-0.014	3.442	-3.582	-0.427	0.028	-1.480	-1.702	0.002
4	A	177	ILE	0	0.052	0.018	5.294	0.192	0.270	-0.001	-0.005	-0.071	0.000
5	A	178	GLY	0	0.043	0.011	8.829	0.022	0.022	0.000	0.000	0.000	0.000
6	A	179	LYS	1	0.845	0.926	7.754	-0.051	-0.051	0.000	0.000	0.000	0.000
7	A	180	ASN	0	-0.013	-0.008	4.583	-0.716	-0.543	-0.001	-0.071	-0.100	0.000
8	A	181	LEU	0	0.020	0.001	8.221	-0.031	-0.031	0.000	0.000	0.000	0.000
9	A	182	VAL	0	-0.056	-0.008	10.077	-0.021	-0.021	0.000	0.000	0.000	0.000
10	A	183	VAL	0	-0.017	-0.016	12.109	0.003	0.003	0.000	0.000	0.000	0.000
11	A	184	THR	0	-0.016	-0.009	14.677	0.018	0.018	0.000	0.000	0.000	0.000
12	A	185	PRO	0	0.003	0.001	18.406	-0.010	-0.010	0.000	0.000	0.000	0.000
13	A	186	GLY	0	0.091	0.043	19.936	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	187	GLU	-1	-0.936	-0.961	21.038	0.016	0.016	0.000	0.000	0.000	0.000
15	A	188	VAL	0	-0.035	-0.006	20.467	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	189	VAL	0	-0.001	-0.005	23.181	0.003	0.003	0.000	0.000	0.000	0.000
17	A	190	PHE	0	0.026	0.003	26.288	0.001	0.001	0.000	0.000	0.000	0.000
18	A	191	ARG	1	0.870	0.930	21.524	0.038	0.038	0.000	0.000	0.000	0.000
19	A	192	ASN	0	-0.024	0.014	26.812	0.000	0.000	0.000	0.000	0.000	0.000
20	A	193	GLU	-1	-0.840	-0.926	26.835	-0.036	-0.036	0.000	0.000	0.000	0.000
21	A	194	LEU	0	-0.035	-0.017	25.869	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	195	ILE	0	-0.004	-0.003	24.500	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	196	GLU	-1	-0.736	-0.824	19.823	-0.058	-0.058	0.000	0.000	0.000	0.000
24	A	197	LEU	0	-0.030	-0.009	23.650	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	198	ILE	0	-0.012	-0.005	19.275	0.003	0.003	0.000	0.000	0.000	0.000
26	A	199	GLN	0	0.079	0.043	23.447	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	200	TYR	0	0.006	-0.019	19.670	0.001	0.001	0.000	0.000	0.000	0.000
28	A	201	THR	0	-0.011	-0.018	23.736	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	202	PRO	0	0.007	0.013	25.604	0.002	0.002	0.000	0.000	0.000	0.000
30	A	203	THR	0	-0.016	-0.023	24.573	0.005	0.005	0.000	0.000	0.000	0.000
31	A	204	THR	0	0.005	0.002	27.904	0.002	0.002	0.000	0.000	0.000	0.000
32	A	205	GLU	-1	-0.908	-0.962	31.543	0.032	0.032	0.000	0.000	0.000	0.000
33	A	206	LYS	1	0.863	0.937	34.778	-0.022	-0.022	0.000	0.000	0.000	0.000
34	A	207	VAL	0	-0.006	0.013	32.427	0.002	0.002	0.000	0.000	0.000	0.000
35	A	208	HIS	0	0.014	0.007	34.247	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	209	GLU	-1	-0.951	-0.990	35.952	0.007	0.007	0.000	0.000	0.000	0.000
37	A	210	LYS	1	0.833	0.915	37.389	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	211	PRO	0	-0.021	-0.004	32.993	0.001	0.001	0.000	0.000	0.000	0.000
39	A	212	LEU	0	-0.005	0.009	29.603	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	213	LEU	0	0.004	0.004	28.619	0.000	0.000	0.000	0.000	0.000	0.000
41	A	214	PHE	0	0.013	-0.018	23.956	0.000	0.000	0.000	0.000	0.000	0.000
42	A	215	VAL	0	0.014	0.001	26.282	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	216	PRO	0	0.023	-0.004	21.714	0.001	0.001	0.000	0.000	0.000	0.000
44	A	217	PRO	0	-0.012	0.016	21.200	0.001	0.001	0.000	0.000	0.000	0.000
45	A	218	CYS	0	-0.041	-0.019	21.809	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	219	ILE	0	0.036	0.030	20.975	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	220	ASN	0	-0.026	-0.013	15.270	0.013	0.013	0.000	0.000	0.000	0.000
48	A	221	LYS	1	0.813	0.898	11.968	0.230	0.230	0.000	0.000	0.000	0.000
49	A	222	TYR	0	0.097	0.025	16.426	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	223	TYR	0	-0.043	-0.056	10.304	0.009	0.009	0.000	0.000	0.000	0.000
51	A	224	LEU	0	0.023	0.028	15.267	0.007	0.007	0.000	0.000	0.000	0.000
52	A	225	MET	0	-0.035	-0.026	16.642	0.012	0.012	0.000	0.000	0.000	0.000
53	A	226	ASP	-1	-0.856	-0.896	16.697	0.023	0.023	0.000	0.000	0.000	0.000
54	A	227	LEU	0	0.040	0.029	12.355	-0.013	-0.013	0.000	0.000	0.000	0.000
55	A	228	GLN	0	0.016	0.010	8.968	0.042	0.042	0.000	0.000	0.000	0.000
56	A	229	PRO	0	0.051	0.014	13.708	-0.016	-0.016	0.000	0.000	0.000	0.000
57	A	230	ASP	-1	-0.902	-0.945	16.453	0.090	0.090	0.000	0.000	0.000	0.000
58	A	231	ASN	0	0.011	0.002	14.528	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	232	SER	0	-0.034	-0.014	17.433	-0.014	-0.014	0.000	0.000	0.000	0.000
60	A	233	MET	0	0.037	0.019	18.807	0.003	0.003	0.000	0.000	0.000	0.000
61	A	234	VAL	0	-0.009	-0.009	20.071	0.003	0.003	0.000	0.000	0.000	0.000
62	A	235	ARG	1	0.947	0.973	19.417	-0.053	-0.053	0.000	0.000	0.000	0.000
63	A	236	HIS	0	-0.024	-0.018	22.142	0.007	0.007	0.000	0.000	0.000	0.000
64	A	237	PHE	0	0.033	0.008	24.599	0.000	0.000	0.000	0.000	0.000	0.000
65	A	238	VAL	0	-0.010	0.002	24.538	0.000	0.000	0.000	0.000	0.000	0.000
66	A	239	GLY	0	-0.039	-0.015	26.179	0.001	0.001	0.000	0.000	0.000	0.000
67	A	240	GLN	0	-0.080	-0.033	27.597	0.004	0.004	0.000	0.000	0.000	0.000
68	A	241	GLY	0	-0.007	0.006	30.254	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	242	TYR	0	-0.061	-0.038	29.986	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	243	ARG	1	0.906	0.942	29.832	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	244	VAL	0	0.008	0.011	25.419	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	245	PHE	0	0.003	-0.004	26.572	0.002	0.002	0.000	0.000	0.000	0.000
73	A	246	LEU	0	-0.018	0.000	20.794	0.000	0.000	0.000	0.000	0.000	0.000
74	A	247	VAL	0	0.018	0.014	24.205	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	248	SER	0	-0.035	-0.016	19.013	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	249	TRP	0	0.000	-0.030	21.402	0.002	0.002	0.000	0.000	0.000	0.000
77	A	250	ARG	1	0.815	0.876	20.370	0.052	0.052	0.000	0.000	0.000	0.000
78	A	251	SER	0	0.038	0.018	18.431	0.003	0.003	0.000	0.000	0.000	0.000
79	A	252	ALA	0	-0.042	-0.022	20.529	0.002	0.002	0.000	0.000	0.000	0.000
80	A	253	VAL	0	0.069	0.012	22.002	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	254	PRO	0	0.032	-0.002	24.451	0.006	0.006	0.000	0.000	0.000	0.000
82	A	255	GLU	-1	-0.863	-0.900	27.329	-0.048	-0.048	0.000	0.000	0.000	0.000
83	A	256	MET	0	-0.052	0.013	24.770	0.002	0.002	0.000	0.000	0.000	0.000
84	A	257	LYS	1	0.885	0.955	29.065	0.042	0.042	0.000	0.000	0.000	0.000
85	A	258	ASN	0	0.004	-0.006	30.483	0.000	0.000	0.000	0.000	0.000	0.000
86	A	259	PHE	0	0.026	0.020	28.625	0.002	0.002	0.000	0.000	0.000	0.000
87	A	260	THR	0	0.066	0.016	32.166	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	261	TRP	0	0.045	-0.006	30.728	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	262	GLU	-1	-0.819	-0.907	33.631	-0.023	-0.023	0.000	0.000	0.000	0.000
90	A	263	THR	0	-0.014	0.009	31.605	0.001	0.001	0.000	0.000	0.000	0.000
91	A	264	TYR	0	0.037	-0.001	25.559	0.000	0.000	0.000	0.000	0.000	0.000
92	A	265	ILE	0	0.022	0.028	31.161	0.000	0.000	0.000	0.000	0.000	0.000
93	A	266	GLU	-1	-0.830	-0.911	34.107	-0.018	-0.018	0.000	0.000	0.000	0.000
94	A	267	LYS	1	0.869	0.926	31.447	0.028	0.028	0.000	0.000	0.000	0.000
95	A	268	GLY	0	0.066	0.031	29.320	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	269	VAL	0	-0.016	-0.002	30.141	0.002	0.002	0.000	0.000	0.000	0.000
97	A	270	PHE	0	0.027	-0.003	31.971	0.002	0.002	0.000	0.000	0.000	0.000
98	A	271	ALA	0	-0.017	0.004	31.744	0.002	0.002	0.000	0.000	0.000	0.000
99	A	272	ALA	0	0.004	0.005	29.513	0.002	0.002	0.000	0.000	0.000	0.000
100	A	273	ALA	0	0.039	0.013	31.226	0.002	0.002	0.000	0.000	0.000	0.000
101	A	274	GLU	-1	-0.828	-0.888	34.361	-0.009	-0.009	0.000	0.000	0.000	0.000
102	A	275	ALA	0	-0.013	-0.004	31.591	0.002	0.002	0.000	0.000	0.000	0.000
103	A	276	VAL	0	0.009	0.000	31.179	0.002	0.002	0.000	0.000	0.000	0.000
104	A	277	GLN	0	-0.010	0.001	33.553	0.002	0.002	0.000	0.000	0.000	0.000
105	A	278	LYS	1	0.896	0.962	36.003	0.012	0.012	0.000	0.000	0.000	0.000
106	A	279	ILE	0	-0.050	-0.022	30.644	0.002	0.002	0.000	0.000	0.000	0.000
107	A	280	THR	0	-0.085	-0.053	33.967	0.002	0.002	0.000	0.000	0.000	0.000
108	A	281	LYS	1	0.853	0.926	36.309	0.002	0.002	0.000	0.000	0.000	0.000
109	A	282	GLN	0	-0.043	-0.007	38.259	0.000	0.000	0.000	0.000	0.000	0.000
110	A	283	PRO	0	0.034	0.013	39.584	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	284	THR	0	-0.036	-0.020	39.728	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	285	MET	0	-0.054	-0.013	34.550	0.001	0.001	0.000	0.000	0.000	0.000
113	A	286	ASN	0	0.017	0.031	34.790	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	287	ALA	0	0.022	0.015	32.203	0.000	0.000	0.000	0.000	0.000	0.000
115	A	288	LEU	0	-0.015	-0.008	26.638	0.001	0.001	0.000	0.000	0.000	0.000
116	A	289	GLY	0	0.021	0.009	28.429	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	290	PHE	0	0.002	0.000	21.064	0.001	0.001	0.000	0.000	0.000	0.000
118	A	291	CYS	0	0.000	-0.006	24.459	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	292	VAL	0	0.058	0.023	25.048	0.003	0.003	0.000	0.000	0.000	0.000
120	A	293	GLY	0	0.017	0.015	26.330	0.001	0.001	0.000	0.000	0.000	0.000
121	A	294	GLY	0	0.004	0.004	27.591	0.003	0.003	0.000	0.000	0.000	0.000
122	A	295	VAL	0	0.043	0.034	30.384	0.002	0.002	0.000	0.000	0.000	0.000
123	A	296	ILE	0	-0.036	-0.020	28.070	0.002	0.002	0.000	0.000	0.000	0.000
124	A	297	LEU	0	0.019	0.018	31.518	0.002	0.002	0.000	0.000	0.000	0.000
125	A	298	THR	0	0.025	0.001	33.211	0.002	0.002	0.000	0.000	0.000	0.000
126	A	299	THR	0	-0.031	-0.023	35.069	0.001	0.001	0.000	0.000	0.000	0.000
127	A	300	ALA	0	0.007	-0.002	34.970	0.001	0.001	0.000	0.000	0.000	0.000
128	A	301	LEU	0	-0.016	-0.011	36.755	0.001	0.001	0.000	0.000	0.000	0.000
129	A	302	CYS	0	-0.018	0.018	39.133	0.001	0.001	0.000	0.000	0.000	0.000
130	A	303	VAL	0	-0.006	-0.004	39.809	0.001	0.001	0.000	0.000	0.000	0.000
131	A	304	ALA	0	-0.017	-0.019	40.089	0.001	0.001	0.000	0.000	0.000	0.000
132	A	305	GLN	0	0.015	0.016	42.061	0.000	0.000	0.000	0.000	0.000	0.000
133	A	306	ALA	0	-0.006	0.003	44.835	0.001	0.001	0.000	0.000	0.000	0.000
134	A	307	LYS	1	0.835	0.919	43.011	0.015	0.015	0.000	0.000	0.000	0.000
135	A	308	GLY	0	0.010	0.028	46.699	0.000	0.000	0.000	0.000	0.000	0.000
136	A	309	LEU	0	-0.073	-0.027	41.629	0.001	0.001	0.000	0.000	0.000	0.000
137	A	310	LYS	1	0.889	0.938	42.769	0.004	0.004	0.000	0.000	0.000	0.000
138	A	311	TYR	0	-0.020	-0.042	37.593	0.000	0.000	0.000	0.000	0.000	0.000
139	A	312	PHE	0	0.001	-0.017	34.316	0.001	0.001	0.000	0.000	0.000	0.000
140	A	313	ASP	-1	-0.756	-0.866	38.903	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	314	SER	0	-0.025	-0.020	37.439	0.000	0.000	0.000	0.000	0.000	0.000
142	A	315	ALA	0	0.008	0.004	35.373	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	316	THR	0	-0.004	0.006	31.553	0.002	0.002	0.000	0.000	0.000	0.000
144	A	317	PHE	0	0.020	0.016	31.768	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	318	MET	0	0.004	0.013	24.416	0.002	0.002	0.000	0.000	0.000	0.000
146	A	319	THR	0	0.024	-0.014	26.660	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	320	SER	0	0.000	0.007	28.272	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	321	LEU	0	-0.009	0.006	30.696	0.002	0.002	0.000	0.000	0.000	0.000
149	A	322	ILE	0	0.022	0.006	33.679	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	323	ASP	-1	-0.785	-0.878	36.961	-0.016	-0.016	0.000	0.000	0.000	0.000
151	A	324	HIS	0	-0.078	-0.058	33.658	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	325	ALA	0	0.011	0.006	37.012	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	326	GLU	-1	-0.934	-0.953	37.497	-0.017	-0.017	0.000	0.000	0.000	0.000
154	A	327	PRO	0	-0.041	-0.010	32.908	0.000	0.000	0.000	0.000	0.000	0.000
155	A	328	GLY	0	0.052	0.032	31.831	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	329	GLU	-1	-0.921	-0.982	28.019	-0.033	-0.033	0.000	0.000	0.000	0.000
157	A	330	ILE	0	-0.007	-0.004	28.524	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	331	SER	0	-0.014	-0.010	30.873	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	332	PHE	0	-0.026	-0.005	33.598	0.000	0.000	0.000	0.000	0.000	0.000
160	A	333	PHE	0	-0.051	-0.026	30.071	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	334	ILE	0	-0.031	-0.004	31.371	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	335	ASP	-1	-0.839	-0.917	32.975	-0.034	-0.034	0.000	0.000	0.000	0.000
163	A	336	GLU	-1	-0.816	-0.919	34.843	-0.025	-0.025	0.000	0.000	0.000	0.000
164	A	337	ALA	0	0.001	-0.002	37.862	0.000	0.000	0.000	0.000	0.000	0.000
165	A	338	LEU	0	-0.042	-0.009	31.099	0.000	0.000	0.000	0.000	0.000	0.000
166	A	339	VAL	0	-0.028	-0.027	34.069	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	340	ALA	0	0.054	0.030	36.022	0.000	0.000	0.000	0.000	0.000	0.000
168	A	341	SER	0	-0.086	-0.040	36.960	0.000	0.000	0.000	0.000	0.000	0.000
169	A	342	ARG	1	0.789	0.856	29.219	0.048	0.048	0.000	0.000	0.000	0.000
170	A	343	GLU	-1	-0.797	-0.900	36.415	-0.028	-0.028	0.000	0.000	0.000	0.000
171	A	344	ALA	0	-0.028	0.009	39.089	0.001	0.001	0.000	0.000	0.000	0.000
172	A	345	LYS	1	0.908	0.948	34.911	0.040	0.040	0.000	0.000	0.000	0.000
173	A	346	MET	0	0.055	0.044	36.146	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	347	ALA	0	-0.003	0.006	37.253	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	348	ALA	0	-0.033	-0.019	36.987	0.000	0.000	0.000	0.000	0.000	0.000
176	A	349	GLY	0	-0.008	0.001	33.971	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	350	GLY	0	-0.023	-0.028	30.824	0.000	0.000	0.000	0.000	0.000	0.000
178	A	351	ILE	0	-0.018	-0.011	24.235	0.001	0.001	0.000	0.000	0.000	0.000
179	A	352	ILE	0	-0.015	0.005	25.341	0.000	0.000	0.000	0.000	0.000	0.000
180	A	353	SER	0	0.044	0.022	21.519	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	354	GLY	0	0.112	0.040	18.835	0.005	0.005	0.000	0.000	0.000	0.000
182	A	355	LYS	1	0.899	0.947	19.386	0.098	0.098	0.000	0.000	0.000	0.000
183	A	356	GLU	-1	-0.847	-0.907	20.219	-0.053	-0.053	0.000	0.000	0.000	0.000
184	A	357	ILE	0	0.029	0.010	21.798	0.004	0.004	0.000	0.000	0.000	0.000
185	A	358	GLY	0	0.026	0.017	20.114	0.004	0.004	0.000	0.000	0.000	0.000
186	A	359	ARG	1	0.868	0.931	21.050	0.072	0.072	0.000	0.000	0.000	0.000
187	A	360	THR	0	0.024	0.011	23.888	0.003	0.003	0.000	0.000	0.000	0.000
188	A	361	PHE	0	-0.014	-0.006	23.596	0.004	0.004	0.000	0.000	0.000	0.000
189	A	362	ALA	0	-0.024	0.005	19.477	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	363	SER	0	0.033	-0.002	19.886	0.006	0.006	0.000	0.000	0.000	0.000
191	A	364	LEU	0	-0.029	0.002	15.011	0.005	0.005	0.000	0.000	0.000	0.000
192	A	365	ARG	1	0.943	0.973	19.161	0.033	0.033	0.000	0.000	0.000	0.000
193	A	366	ALA	0	0.035	0.002	19.295	0.001	0.001	0.000	0.000	0.000	0.000
194	A	367	ASN	0	0.026	0.008	19.776	0.004	0.004	0.000	0.000	0.000	0.000
195	A	368	ASP	-1	-0.825	-0.916	18.883	-0.022	-0.022	0.000	0.000	0.000	0.000
196	A	369	LEU	0	-0.079	-0.032	14.205	0.002	0.002	0.000	0.000	0.000	0.000
197	A	370	VAL	0	-0.021	-0.009	16.579	0.003	0.003	0.000	0.000	0.000	0.000
198	A	371	TRP	0	0.028	0.016	13.607	0.003	0.003	0.000	0.000	0.000	0.000
199	A	385	ALA	0	-0.052	-0.061	8.633	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	386	PRO	0	0.042	0.054	9.777	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	387	PHE	0	0.049	0.017	6.625	-0.015	-0.015	0.000	0.000	0.000	0.000
202	A	388	ASP	-1	-0.832	-0.923	8.436	-0.058	-0.058	0.000	0.000	0.000	0.000
203	A	389	LEU	0	0.010	-0.005	9.373	-0.039	-0.039	0.000	0.000	0.000	0.000
204	A	390	LEU	0	-0.012	-0.002	9.995	-0.011	-0.011	0.000	0.000	0.000	0.000
205	A	391	TYR	0	-0.051	-0.031	4.594	-0.198	-0.120	-0.001	-0.006	-0.071	0.000
206	A	392	TRP	0	0.017	0.003	8.462	-0.009	-0.009	0.000	0.000	0.000	0.000
207	A	393	ASN	0	-0.032	-0.017	11.462	0.013	0.013	0.000	0.000	0.000	0.000
208	A	394	ASN	0	-0.063	-0.038	9.740	0.029	0.029	0.000	0.000	0.000	0.000
209	A	395	ASP	-1	-0.811	-0.842	10.069	-0.298	-0.298	0.000	0.000	0.000	0.000
210	A	396	ALA	0	-0.036	-0.024	11.732	0.023	0.023	0.000	0.000	0.000	0.000
211	A	397	VAL	0	-0.004	-0.014	15.401	-0.012	-0.012	0.000	0.000	0.000	0.000
212	A	398	ASP	-1	-0.803	-0.894	18.020	-0.103	-0.103	0.000	0.000	0.000	0.000
213	A	399	LEU	0	0.033	0.001	21.376	0.003	0.003	0.000	0.000	0.000	0.000
214	A	400	PRO	0	-0.024	0.003	24.860	0.000	0.000	0.000	0.000	0.000	0.000
215	A	401	LEU	0	0.016	0.007	28.245	0.001	0.001	0.000	0.000	0.000	0.000
216	A	402	PRO	0	0.017	0.000	30.598	0.002	0.002	0.000	0.000	0.000	0.000
217	A	403	MET	0	-0.030	-0.003	27.631	0.001	0.001	0.000	0.000	0.000	0.000
218	A	404	HIS	0	0.051	0.020	27.151	0.001	0.001	0.000	0.000	0.000	0.000
219	A	405	THR	0	-0.043	-0.037	30.108	0.001	0.001	0.000	0.000	0.000	0.000
220	A	406	PHE	0	0.009	0.011	33.392	0.002	0.002	0.000	0.000	0.000	0.000
221	A	407	MET	0	0.013	0.013	27.481	0.002	0.002	0.000	0.000	0.000	0.000
222	A	408	LEU	0	-0.026	-0.017	30.313	0.002	0.002	0.000	0.000	0.000	0.000
223	A	409	ARG	1	0.818	0.900	33.693	0.028	0.028	0.000	0.000	0.000	0.000
224	A	410	GLN	0	0.030	0.005	36.921	0.003	0.003	0.000	0.000	0.000	0.000
225	A	411	PHE	0	-0.021	0.001	33.634	0.001	0.001	0.000	0.000	0.000	0.000
226	A	412	TYR	0	0.011	-0.012	29.899	0.000	0.000	0.000	0.000	0.000	0.000
227	A	413	ILE	0	-0.028	0.003	35.551	0.001	0.001	0.000	0.000	0.000	0.000
228	A	414	ASN	0	-0.030	-0.026	38.630	0.001	0.001	0.000	0.000	0.000	0.000
229	A	415	ASN	0	0.011	0.024	39.304	0.001	0.001	0.000	0.000	0.000	0.000
230	A	416	ALA	0	0.039	0.003	40.192	0.001	0.001	0.000	0.000	0.000	0.000
231	A	417	LEU	0	-0.059	-0.034	36.759	0.001	0.001	0.000	0.000	0.000	0.000
232	A	418	ILE	0	-0.022	0.005	41.162	0.001	0.001	0.000	0.000	0.000	0.000
233	A	419	THR	0	-0.043	-0.015	43.737	0.001	0.001	0.000	0.000	0.000	0.000
234	A	420	PRO	0	-0.027	-0.009	45.879	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	421	GLY	0	-0.027	-0.023	46.479	0.000	0.000	0.000	0.000	0.000	0.000
236	A	422	ALA	0	-0.020	0.012	44.555	0.000	0.000	0.000	0.000	0.000	0.000
237	A	423	ILE	0	-0.008	-0.004	39.405	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	424	THR	0	-0.006	-0.008	43.220	0.001	0.001	0.000	0.000	0.000	0.000
239	A	425	LEU	0	-0.028	-0.013	37.612	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	426	CYS	0	-0.042	-0.035	39.029	0.001	0.001	0.000	0.000	0.000	0.000
241	A	427	GLY	0	-0.023	-0.016	41.849	0.001	0.001	0.000	0.000	0.000	0.000
242	A	428	VAL	0	-0.040	-0.015	43.707	0.001	0.001	0.000	0.000	0.000	0.000
243	A	429	PRO	0	0.017	0.007	44.391	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	430	ILE	0	-0.011	-0.010	40.670	0.001	0.001	0.000	0.000	0.000	0.000
245	A	431	ASP	-1	-0.761	-0.875	43.946	-0.011	-0.011	0.000	0.000	0.000	0.000
246	A	432	ILE	0	0.010	-0.008	39.932	0.000	0.000	0.000	0.000	0.000	0.000
247	A	433	SER	0	-0.072	-0.044	43.413	0.001	0.001	0.000	0.000	0.000	0.000
248	A	434	LYS	1	0.917	0.954	45.994	0.009	0.009	0.000	0.000	0.000	0.000
249	A	435	ILE	0	-0.033	-0.012	39.767	0.000	0.000	0.000	0.000	0.000	0.000
250	A	436	ASP	-1	-0.884	-0.937	43.890	-0.006	-0.006	0.000	0.000	0.000	0.000
251	A	437	ILE	0	-0.083	-0.030	39.097	0.001	0.001	0.000	0.000	0.000	0.000
252	A	438	PRO	0	-0.024	-0.018	41.125	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	439	VAL	0	0.019	0.010	37.544	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	440	TYR	0	-0.045	-0.042	33.107	0.001	0.001	0.000	0.000	0.000	0.000
255	A	441	MET	0	-0.018	-0.007	34.508	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	442	PHE	0	0.004	0.009	27.862	0.001	0.001	0.000	0.000	0.000	0.000
257	A	443	ALA	0	0.024	0.010	30.955	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	444	ALA	0	0.019	0.012	28.249	0.002	0.002	0.000	0.000	0.000	0.000
259	A	445	ARG	1	0.957	0.978	30.184	0.001	0.001	0.000	0.000	0.000	0.000
260	A	446	GLU	-1	-0.913	-0.964	28.667	-0.007	-0.007	0.000	0.000	0.000	0.000
261	A	447	ASP	-1	-0.790	-0.877	27.468	-0.026	-0.026	0.000	0.000	0.000	0.000
262	A	448	HIS	0	-0.037	-0.034	27.115	0.000	0.000	0.000	0.000	0.000	0.000
263	A	449	ILE	0	-0.112	-0.048	23.967	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	450	VAL	0	-0.013	-0.006	27.393	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	451	LEU	0	0.037	0.029	30.009	0.002	0.002	0.000	0.000	0.000	0.000
266	A	452	TRP	0	0.031	-0.004	32.930	0.000	0.000	0.000	0.000	0.000	0.000
267	A	453	SER	0	0.034	0.015	34.358	0.000	0.000	0.000	0.000	0.000	0.000
268	A	454	SER	0	0.021	-0.013	34.913	0.001	0.001	0.000	0.000	0.000	0.000
269	A	455	ALA	0	-0.008	-0.004	33.534	0.000	0.000	0.000	0.000	0.000	0.000
270	A	456	TYR	0	-0.013	-0.027	35.631	0.001	0.001	0.000	0.000	0.000	0.000
271	A	457	SER	0	-0.075	-0.053	38.786	0.001	0.001	0.000	0.000	0.000	0.000
272	A	458	GLY	0	0.057	0.018	39.096	0.000	0.000	0.000	0.000	0.000	0.000
273	A	459	LEU	0	0.022	0.010	39.519	0.000	0.000	0.000	0.000	0.000	0.000
274	A	460	LYS	1	0.834	0.925	41.882	0.011	0.011	0.000	0.000	0.000	0.000
275	A	461	TYR	0	0.018	0.001	42.490	0.000	0.000	0.000	0.000	0.000	0.000
276	A	462	LEU	0	-0.017	0.014	39.322	0.000	0.000	0.000	0.000	0.000	0.000
277	A	463	SER	0	-0.021	-0.018	43.973	0.001	0.001	0.000	0.000	0.000	0.000
278	A	464	GLY	0	0.043	0.030	46.812	0.001	0.001	0.000	0.000	0.000	0.000
279	A	465	THR	0	-0.063	-0.027	42.588	0.001	0.001	0.000	0.000	0.000	0.000
280	A	466	PRO	0	-0.031	-0.006	44.924	0.000	0.000	0.000	0.000	0.000	0.000
281	A	467	SER	0	-0.027	-0.022	44.198	0.001	0.001	0.000	0.000	0.000	0.000
282	A	468	ARG	1	0.937	0.967	41.736	0.005	0.005	0.000	0.000	0.000	0.000
283	A	469	ARG	1	0.846	0.919	38.022	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	470	PHE	0	0.017	0.014	36.066	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	471	VAL	0	-0.014	-0.006	33.648	0.001	0.001	0.000	0.000	0.000	0.000
286	A	472	LEU	0	-0.024	0.001	33.399	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	473	GLY	0	0.025	-0.003	30.222	0.002	0.002	0.000	0.000	0.000	0.000
288	A	474	ALA	0	-0.006	0.007	29.555	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	475	SER	0	-0.026	-0.039	24.947	0.000	0.000	0.000	0.000	0.000	0.000
290	A	476	GLY	0	0.077	0.053	25.242	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	477	HIS	1	0.842	0.920	22.113	0.033	0.033	0.000	0.000	0.000	0.000
292	A	478	ILE	0	0.030	0.028	17.909	0.001	0.001	0.000	0.000	0.000	0.000
293	A	479	ALA	0	-0.042	-0.027	21.197	0.005	0.005	0.000	0.000	0.000	0.000
294	A	480	GLY	0	-0.006	0.003	22.057	0.005	0.005	0.000	0.000	0.000	0.000
295	A	481	SER	0	-0.010	-0.022	23.480	0.003	0.003	0.000	0.000	0.000	0.000
296	A	482	ILE	0	-0.034	-0.022	18.748	0.003	0.003	0.000	0.000	0.000	0.000
297	A	483	ASN	0	-0.014	-0.003	21.109	0.006	0.006	0.000	0.000	0.000	0.000
298	A	484	PRO	0	-0.008	0.022	20.220	0.001	0.001	0.000	0.000	0.000	0.000
299	A	485	VAL	0	0.049	0.009	23.289	0.002	0.002	0.000	0.000	0.000	0.000
300	A	486	THR	0	-0.062	-0.043	21.111	0.000	0.000	0.000	0.000	0.000	0.000
301	A	487	LYS	1	0.879	0.930	19.311	-0.075	-0.075	0.000	0.000	0.000	0.000
302	A	488	ASP	-1	-0.759	-0.862	24.232	0.022	0.022	0.000	0.000	0.000	0.000
303	A	489	LYS	1	0.965	0.994	21.003	-0.042	-0.042	0.000	0.000	0.000	0.000
304	A	490	ARG	1	0.911	0.955	22.428	-0.011	-0.011	0.000	0.000	0.000	0.000
305	A	491	ASN	0	0.036	0.022	28.957	0.002	0.002	0.000	0.000	0.000	0.000
306	A	492	TYR	0	-0.028	-0.004	31.209	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	493	TRP	0	0.045	0.020	33.289	0.001	0.001	0.000	0.000	0.000	0.000
308	A	494	THR	0	-0.001	-0.002	36.983	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	495	ASN	0	0.069	0.002	39.545	0.001	0.001	0.000	0.000	0.000	0.000
310	A	496	GLU	-1	-0.939	-0.962	42.957	0.002	0.002	0.000	0.000	0.000	0.000
311	A	497	GLN	0	-0.022	0.015	44.939	0.000	0.000	0.000	0.000	0.000	0.000
312	A	498	LEU	0	-0.021	-0.025	42.507	0.000	0.000	0.000	0.000	0.000	0.000
313	A	499	PRO	0	0.014	0.034	45.548	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	500	VAL	0	0.026	0.011	46.012	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	501	ASN	0	0.010	0.007	45.525	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	502	PRO	0	0.056	0.027	40.931	0.001	0.001	0.000	0.000	0.000	0.000
317	A	503	GLU	-1	-0.916	-0.972	42.376	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	504	GLU	-1	-0.889	-0.945	43.940	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	505	TRP	0	-0.107	-0.046	37.950	0.001	0.001	0.000	0.000	0.000	0.000
320	A	506	LEU	0	-0.045	-0.031	38.676	0.001	0.001	0.000	0.000	0.000	0.000
321	A	507	GLU	-1	-0.950	-0.972	41.969	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	508	GLY	0	-0.027	0.002	45.115	0.001	0.001	0.000	0.000	0.000	0.000
323	A	509	ALA	0	-0.086	-0.031	40.680	0.001	0.001	0.000	0.000	0.000	0.000
324	A	510	GLN	0	-0.020	-0.004	40.990	0.000	0.000	0.000	0.000	0.000	0.000
325	A	511	SER	0	-0.071	-0.043	36.967	0.000	0.000	0.000	0.000	0.000	0.000
326	A	512	HIS	0	0.033	0.004	35.903	0.002	0.002	0.000	0.000	0.000	0.000
327	A	513	PRO	0	0.006	-0.004	33.704	0.000	0.000	0.000	0.000	0.000	0.000
328	A	514	GLY	0	0.035	0.024	29.754	0.001	0.001	0.000	0.000	0.000	0.000
329	A	515	SER	0	-0.054	-0.049	26.474	-0.004	-0.004	0.000	0.000	0.000	0.000
330	A	516	TRP	0	0.061	0.010	26.666	0.001	0.001	0.000	0.000	0.000	0.000
331	A	517	TRP	0	-0.027	-0.006	21.565	0.002	0.002	0.000	0.000	0.000	0.000
332	A	518	LYS	1	0.818	0.904	29.300	-0.019	-0.019	0.000	0.000	0.000	0.000
333	A	519	ASP	-1	-0.733	-0.831	32.083	0.004	0.004	0.000	0.000	0.000	0.000
334	A	520	TRP	0	0.001	-0.008	28.643	0.000	0.000	0.000	0.000	0.000	0.000
335	A	521	ASP	-1	-0.806	-0.902	31.669	0.015	0.015	0.000	0.000	0.000	0.000
336	A	522	ALA	0	-0.010	0.002	33.476	0.000	0.000	0.000	0.000	0.000	0.000
337	A	523	TRP	0	0.013	0.006	35.895	0.000	0.000	0.000	0.000	0.000	0.000
338	A	524	LEU	0	-0.005	-0.007	32.430	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	525	ALA	0	0.022	0.031	36.563	0.000	0.000	0.000	0.000	0.000	0.000
340	A	526	PRO	0	-0.020	-0.012	37.775	0.000	0.000	0.000	0.000	0.000	0.000
341	A	527	GLN	0	-0.020	-0.008	39.242	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	528	SER	0	-0.017	-0.029	36.845	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	529	GLY	0	-0.019	-0.002	38.894	0.001	0.001	0.000	0.000	0.000	0.000
344	A	530	LYS	1	0.964	0.995	41.302	-0.008	-0.008	0.000	0.000	0.000	0.000
345	A	531	GLN	0	0.039	0.000	37.499	0.000	0.000	0.000	0.000	0.000	0.000
346	A	532	VAL	0	-0.034	-0.007	37.866	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	533	PRO	0	-0.011	-0.020	37.955	0.001	0.001	0.000	0.000	0.000	0.000
348	A	534	ALA	0	0.022	0.023	32.534	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	535	PRO	0	-0.039	-0.012	31.769	0.000	0.000	0.000	0.000	0.000	0.000
350	A	536	LYS	1	0.969	0.963	32.286	-0.020	-0.020	0.000	0.000	0.000	0.000
351	A	537	MET	0	-0.024	0.010	30.759	0.002	0.002	0.000	0.000	0.000	0.000
352	A	538	LEU	0	0.001	-0.003	24.811	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	539	GLY	0	0.040	0.017	29.068	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	540	SER	0	-0.007	-0.020	30.601	0.001	0.001	0.000	0.000	0.000	0.000
355	A	541	LYS	1	0.948	0.961	33.464	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	542	GLU	-1	-0.947	-0.981	35.359	-0.006	-0.006	0.000	0.000	0.000	0.000
357	A	543	PHE	0	-0.049	-0.013	31.133	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	544	PRO	0	0.030	0.030	30.196	0.002	0.002	0.000	0.000	0.000	0.000
359	A	545	PRO	0	-0.005	-0.014	25.824	-0.003	-0.003	0.000	0.000	0.000	0.000
360	A	546	LEU	0	-0.041	-0.014	24.384	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	547	GLN	0	-0.016	-0.020	17.386	-0.006	-0.006	0.000	0.000	0.000	0.000
362	A	548	PRO	0	0.054	0.054	17.446	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	549	ALA	0	-0.006	0.014	17.955	-0.015	-0.015	0.000	0.000	0.000	0.000
364	A	550	PRO	0	-0.046	-0.028	13.157	0.014	0.014	0.000	0.000	0.000	0.000
365	A	551	GLY	0	0.026	0.001	16.354	-0.009	-0.009	0.000	0.000	0.000	0.000
366	A	552	SER	0	-0.070	-0.061	15.519	-0.016	-0.016	0.000	0.000	0.000	0.000
367	A	553	TYR	0	-0.043	-0.045	16.250	-0.019	-0.019	0.000	0.000	0.000	0.000
368	A	554	VAL	0	-0.004	0.007	13.628	-0.013	-0.013	0.000	0.000	0.000	0.000
369	A	555	LEU	0	-0.003	-0.002	10.453	-0.036	-0.036	0.000	0.000	0.000	0.000
370	A	556	ALA	0	-0.048	-0.004	12.418	-0.031	-0.031	0.000	0.000	0.000	0.000
371	A	557	LYS	1	0.951	0.981	9.399	0.344	0.344	0.000	0.000	0.000	0.000
372	A	558	ALA	0	0.018	0.013	14.052	0.017	0.017	0.000	0.000	0.000	0.000
373	A	559	MET	0	-0.053	-0.025	16.703	-0.006	-0.006	0.000	0.000	0.000	0.000
374	A	560	PRO	0	-0.007	-0.005	18.697	-0.004	-0.004	0.000	0.000	0.000	0.000
375	A	561	PRO	0	-0.016	-0.011	18.721	0.009	0.009	0.000	0.000	0.000	0.000
376	A	562	VAL	0	0.000	0.015	21.837	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:174:PRO)