FMO DATABASE

FMODB ID: YQ2N2

Calculation Name: 3OOC-A-Xray313

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3OOC

Chain ID: A

ChEMBL ID:

UniProt ID: P77239

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116
Remarks	Structural optimization was performed under the unconstrained condition of hydrogen and heavy atoms fixed using MOE with Auto-FMO protocol as OptH.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	299
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-3200417.873636
FMO2-HF: Nuclear repulsion	3088524.885642
FMO2-HF: Total energy	-111892.987994
FMO2-MP2: Total energy	-112224.464177

3D Structure Molmil

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:88:ACE )

Summations of interaction energy for fragment #1(A:88:ACE )

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.
3.057	-0.876	10.259	-3.425	-2.902	-0.024

Interaction energy analysis for fragmet #1(A:88:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.034 / q_NPA : -0.017

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	90	GLN	0	-0.020	0.009	3.859	1.337	2.006	-0.005	-0.196	-0.468	0.000
4	A	91	ASN	0	-0.017	-0.028	6.054	0.400	0.400	0.000	0.000	0.000	0.000
5	A	92	LEU	0	0.022	0.030	8.451	-0.067	-0.067	0.000	0.000	0.000	0.000
6	A	93	GLY	0	0.030	0.012	12.163	0.051	0.051	0.000	0.000	0.000	0.000
7	A	94	VAL	0	-0.061	-0.011	10.912	0.021	0.021	0.000	0.000	0.000	0.000
8	A	95	LYS	1	0.969	0.993	14.069	0.238	0.238	0.000	0.000	0.000	0.000
9	A	96	THR	0	-0.048	-0.054	16.028	-0.038	-0.038	0.000	0.000	0.000	0.000
10	A	97	ALA	0	-0.014	-0.012	18.165	0.038	0.038	0.000	0.000	0.000	0.000
11	A	98	THR	0	0.018	-0.007	19.941	-0.026	-0.026	0.000	0.000	0.000	0.000
12	A	99	VAL	0	0.016	0.036	21.409	0.015	0.015	0.000	0.000	0.000	0.000
13	A	100	THR	0	-0.025	-0.018	23.880	0.009	0.009	0.000	0.000	0.000	0.000
14	A	101	ARG	1	0.928	0.983	27.640	0.100	0.100	0.000	0.000	0.000	0.000
15	A	102	GLY	0	0.014	0.006	30.551	0.002	0.002	0.000	0.000	0.000	0.000
16	A	103	PRO	0	-0.001	0.009	32.811	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	104	LEU	0	-0.017	0.005	30.429	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	105	THR	0	0.008	-0.003	34.348	0.005	0.005	0.000	0.000	0.000	0.000
19	A	106	PHE	0	-0.045	-0.026	34.747	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	107	ALA	0	0.040	0.035	38.427	0.003	0.003	0.000	0.000	0.000	0.000
21	A	108	GLN	0	-0.033	-0.021	40.503	0.000	0.000	0.000	0.000	0.000	0.000
22	A	109	SER	0	-0.030	-0.039	43.423	0.000	0.000	0.000	0.000	0.000	0.000
23	A	110	PHE	0	-0.016	0.007	46.501	0.001	0.001	0.000	0.000	0.000	0.000
24	A	111	PRO	0	0.016	0.009	50.183	0.000	0.000	0.000	0.000	0.000	0.000
25	A	112	ALA	0	-0.016	-0.018	53.457	0.001	0.001	0.000	0.000	0.000	0.000
26	A	113	ASN	0	0.026	0.018	55.843	0.001	0.001	0.000	0.000	0.000	0.000
27	A	114	VAL	0	0.020	0.023	59.217	0.000	0.000	0.000	0.000	0.000	0.000
28	A	115	SER	0	0.017	-0.001	61.182	0.001	0.001	0.000	0.000	0.000	0.000
29	A	116	TYR	0	0.031	0.008	64.449	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	117	ASN	0	0.057	0.034	65.661	0.000	0.000	0.000	0.000	0.000	0.000
31	A	118	GLU	-1	-0.888	-0.968	67.328	-0.020	-0.020	0.000	0.000	0.000	0.000
32	A	119	TYR	0	-0.043	-0.027	66.691	0.000	0.000	0.000	0.000	0.000	0.000
33	A	120	GLN	0	-0.032	0.015	69.148	0.000	0.000	0.000	0.000	0.000	0.000
34	A	121	TYR	0	-0.019	-0.020	71.169	0.000	0.000	0.000	0.000	0.000	0.000
35	A	122	ALA	0	0.020	0.000	74.428	0.000	0.000	0.000	0.000	0.000	0.000
36	A	123	ILE	0	-0.027	-0.006	78.131	0.000	0.000	0.000	0.000	0.000	0.000
37	A	124	VAL	0	0.002	0.002	81.178	0.000	0.000	0.000	0.000	0.000	0.000
38	A	125	GLN	0	-0.017	-0.011	84.498	0.000	0.000	0.000	0.000	0.000	0.000
39	A	126	ALA	0	-0.011	-0.008	86.886	0.000	0.000	0.000	0.000	0.000	0.000
40	A	127	ARG	1	0.912	0.966	86.677	0.013	0.013	0.000	0.000	0.000	0.000
41	A	128	ALA	0	0.049	0.033	92.853	0.000	0.000	0.000	0.000	0.000	0.000
42	A	129	ALA	0	-0.006	-0.002	94.982	0.000	0.000	0.000	0.000	0.000	0.000
43	A	130	GLY	0	0.009	-0.001	97.322	0.000	0.000	0.000	0.000	0.000	0.000
44	A	131	PHE	0	-0.007	-0.001	97.766	0.000	0.000	0.000	0.000	0.000	0.000
45	A	132	ILE	0	-0.060	-0.010	92.941	0.000	0.000	0.000	0.000	0.000	0.000
46	A	133	ASP	-1	-0.825	-0.912	95.821	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	134	LYS	1	0.847	0.910	92.950	0.010	0.010	0.000	0.000	0.000	0.000
48	A	135	VAL	0	0.026	0.012	89.419	0.000	0.000	0.000	0.000	0.000	0.000
49	A	136	TYR	0	-0.097	-0.047	88.157	0.000	0.000	0.000	0.000	0.000	0.000
50	A	137	PRO	0	0.017	0.007	86.111	0.000	0.000	0.000	0.000	0.000	0.000
51	A	138	LEU	0	-0.054	-0.011	82.658	0.000	0.000	0.000	0.000	0.000	0.000
52	A	139	THR	0	0.006	-0.024	81.252	0.000	0.000	0.000	0.000	0.000	0.000
53	A	140	VAL	0	-0.075	-0.010	79.563	0.000	0.000	0.000	0.000	0.000	0.000
54	A	141	GLY	0	0.043	0.017	76.700	0.000	0.000	0.000	0.000	0.000	0.000
55	A	142	ASP	-1	-0.849	-0.904	76.584	-0.014	-0.014	0.000	0.000	0.000	0.000
56	A	143	LYS	1	0.985	0.982	72.204	0.017	0.017	0.000	0.000	0.000	0.000
57	A	144	VAL	0	-0.046	-0.016	76.836	0.001	0.001	0.000	0.000	0.000	0.000
58	A	145	GLN	0	0.022	-0.010	77.448	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	146	LYS	1	0.976	0.990	79.101	0.016	0.016	0.000	0.000	0.000	0.000
60	A	147	GLY	0	0.026	0.009	81.033	0.000	0.000	0.000	0.000	0.000	0.000
61	A	148	THR	0	-0.007	0.003	83.020	0.000	0.000	0.000	0.000	0.000	0.000
62	A	149	PRO	0	-0.036	0.001	84.589	0.000	0.000	0.000	0.000	0.000	0.000
63	A	150	LEU	0	0.016	-0.001	83.846	0.000	0.000	0.000	0.000	0.000	0.000
64	A	151	LEU	0	0.022	0.000	87.672	0.000	0.000	0.000	0.000	0.000	0.000
65	A	152	ASP	-1	-0.787	-0.907	91.160	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	153	LEU	0	0.016	0.016	92.500	0.000	0.000	0.000	0.000	0.000	0.000
67	A	154	THR	0	-0.020	-0.003	96.641	0.000	0.000	0.000	0.000	0.000	0.000
68	A	155	ILE	0	-0.004	-0.011	97.437	0.000	0.000	0.000	0.000	0.000	0.000
69	A	156	PRO	0	-0.010	-0.002	101.560	0.000	0.000	0.000	0.000	0.000	0.000
70	A	157	ASP	-1	-0.811	-0.928	103.029	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	158	TRP	0	-0.003	0.015	96.284	0.000	0.000	0.000	0.000	0.000	0.000
72	A	159	VAL	0	-0.059	-0.030	103.922	0.000	0.000	0.000	0.000	0.000	0.000
73	A	160	GLU	-1	-0.932	-0.966	106.502	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	161	ALA	0	0.059	0.036	105.937	0.000	0.000	0.000	0.000	0.000	0.000
75	A	162	GLN	0	-0.015	-0.035	103.827	0.000	0.000	0.000	0.000	0.000	0.000
76	A	163	SER	0	-0.025	-0.020	107.899	0.000	0.000	0.000	0.000	0.000	0.000
77	A	164	GLU	-1	-0.849	-0.934	111.189	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	165	TYR	0	0.018	0.015	107.880	0.000	0.000	0.000	0.000	0.000	0.000
79	A	166	LEU	0	-0.082	-0.052	109.663	0.000	0.000	0.000	0.000	0.000	0.000
80	A	167	LEU	0	0.003	0.020	112.700	0.000	0.000	0.000	0.000	0.000	0.000
81	A	168	LEU	0	-0.034	0.002	112.734	0.000	0.000	0.000	0.000	0.000	0.000
82	A	169	ARG	1	0.872	0.940	109.511	0.008	0.008	0.000	0.000	0.000	0.000
83	A	170	GLU	-1	-0.927	-0.944	114.743	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	171	THR	0	-0.126	-0.074	117.946	0.000	0.000	0.000	0.000	0.000	0.000
85	A	172	GLY	0	0.026	0.014	119.242	0.000	0.000	0.000	0.000	0.000	0.000
86	A	173	GLY	0	0.018	0.009	116.071	0.000	0.000	0.000	0.000	0.000	0.000
87	A	174	THR	0	-0.030	-0.017	113.955	0.000	0.000	0.000	0.000	0.000	0.000
88	A	175	ALA	0	0.087	0.024	111.746	0.000	0.000	0.000	0.000	0.000	0.000
89	A	176	THR	0	-0.025	-0.015	109.445	0.000	0.000	0.000	0.000	0.000	0.000
90	A	177	GLN	0	0.035	0.025	109.148	0.000	0.000	0.000	0.000	0.000	0.000
91	A	178	THR	0	-0.020	-0.004	109.923	0.000	0.000	0.000	0.000	0.000	0.000
92	A	179	GLU	-1	-0.848	-0.943	102.873	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	180	GLY	0	0.019	0.014	105.377	0.000	0.000	0.000	0.000	0.000	0.000
94	A	181	ILE	0	-0.080	-0.041	105.792	0.000	0.000	0.000	0.000	0.000	0.000
95	A	182	LEU	0	0.016	-0.004	103.483	0.000	0.000	0.000	0.000	0.000	0.000
96	A	183	GLU	-1	-0.993	-0.997	99.128	-0.011	-0.011	0.000	0.000	0.000	0.000
97	A	184	ARG	1	0.972	0.983	100.825	0.009	0.009	0.000	0.000	0.000	0.000
98	A	185	LEU	0	0.010	0.004	101.825	0.000	0.000	0.000	0.000	0.000	0.000
99	A	186	ARG	1	0.875	0.938	97.264	0.010	0.010	0.000	0.000	0.000	0.000
100	A	187	LEU	0	-0.009	0.007	96.179	0.000	0.000	0.000	0.000	0.000	0.000
101	A	188	ALA	0	-0.050	-0.010	96.691	0.000	0.000	0.000	0.000	0.000	0.000
102	A	189	GLY	0	-0.008	-0.018	95.205	0.000	0.000	0.000	0.000	0.000	0.000
103	A	190	MET	0	-0.067	-0.017	95.208	0.000	0.000	0.000	0.000	0.000	0.000
104	A	191	PRO	0	0.015	0.019	93.846	0.000	0.000	0.000	0.000	0.000	0.000
105	A	192	GLU	-1	-0.741	-0.891	94.040	-0.011	-0.011	0.000	0.000	0.000	0.000
106	A	193	ALA	0	-0.101	-0.050	94.671	0.000	0.000	0.000	0.000	0.000	0.000
107	A	194	ASP	-1	-0.836	-0.936	96.373	-0.011	-0.011	0.000	0.000	0.000	0.000
108	A	195	ILE	0	0.104	0.041	98.617	0.000	0.000	0.000	0.000	0.000	0.000
109	A	196	ARG	1	0.878	0.933	94.506	0.011	0.011	0.000	0.000	0.000	0.000
110	A	197	ARG	1	0.873	0.937	96.596	0.010	0.010	0.000	0.000	0.000	0.000
111	A	198	LEU	0	0.026	0.037	102.145	0.000	0.000	0.000	0.000	0.000	0.000
112	A	199	ILE	0	-0.009	-0.001	102.928	0.000	0.000	0.000	0.000	0.000	0.000
113	A	200	ALA	0	-0.067	-0.014	103.675	0.000	0.000	0.000	0.000	0.000	0.000
114	A	201	THR	0	-0.037	-0.032	105.452	0.000	0.000	0.000	0.000	0.000	0.000
115	A	202	GLN	0	-0.017	0.000	107.748	0.000	0.000	0.000	0.000	0.000	0.000
116	A	203	LYS	1	0.970	0.981	106.707	0.009	0.009	0.000	0.000	0.000	0.000
117	A	204	ILE	0	0.016	0.019	106.474	0.000	0.000	0.000	0.000	0.000	0.000
118	A	205	GLN	0	-0.050	-0.012	100.736	0.000	0.000	0.000	0.000	0.000	0.000
119	A	206	THR	0	0.016	0.002	102.981	0.000	0.000	0.000	0.000	0.000	0.000
120	A	207	ARG	1	0.953	0.977	96.813	0.010	0.010	0.000	0.000	0.000	0.000
121	A	208	PHE	0	-0.002	-0.004	95.324	0.000	0.000	0.000	0.000	0.000	0.000
122	A	209	THR	0	-0.074	-0.037	92.689	0.000	0.000	0.000	0.000	0.000	0.000
123	A	210	LEU	0	-0.033	-0.002	88.778	0.000	0.000	0.000	0.000	0.000	0.000
124	A	211	LYS	1	0.944	0.968	86.181	0.012	0.012	0.000	0.000	0.000	0.000
125	A	212	ALA	0	-0.039	-0.022	82.155	0.000	0.000	0.000	0.000	0.000	0.000
126	A	213	PRO	0	-0.004	0.001	80.220	0.000	0.000	0.000	0.000	0.000	0.000
127	A	214	ILE	0	0.020	0.003	74.915	0.000	0.000	0.000	0.000	0.000	0.000
128	A	215	ASP	-1	-0.861	-0.930	74.777	-0.016	-0.016	0.000	0.000	0.000	0.000
129	A	216	GLY	0	-0.011	-0.017	73.917	0.000	0.000	0.000	0.000	0.000	0.000
130	A	217	VAL	0	-0.014	-0.015	72.456	0.000	0.000	0.000	0.000	0.000	0.000
131	A	218	ILE	0	-0.065	-0.011	75.253	0.000	0.000	0.000	0.000	0.000	0.000
132	A	219	THR	0	0.014	0.014	75.321	0.000	0.000	0.000	0.000	0.000	0.000
133	A	220	ALA	0	-0.019	-0.029	77.403	0.000	0.000	0.000	0.000	0.000	0.000
134	A	221	PHE	0	-0.014	-0.040	80.687	0.000	0.000	0.000	0.000	0.000	0.000
135	A	222	ASP	-1	-0.893	-0.932	83.852	-0.012	-0.012	0.000	0.000	0.000	0.000
136	A	223	LEU	0	-0.046	-0.036	85.936	0.000	0.000	0.000	0.000	0.000	0.000
137	A	224	ARG	1	1.015	0.990	89.471	0.010	0.010	0.000	0.000	0.000	0.000
138	A	225	ALA	0	-0.044	-0.032	92.073	0.000	0.000	0.000	0.000	0.000	0.000
139	A	226	GLY	0	0.029	0.040	95.686	0.000	0.000	0.000	0.000	0.000	0.000
140	A	227	MET	0	-0.057	-0.018	91.640	0.000	0.000	0.000	0.000	0.000	0.000
141	A	228	ASN	0	0.056	0.019	96.341	0.000	0.000	0.000	0.000	0.000	0.000
142	A	229	ILE	0	-0.012	-0.001	91.813	0.000	0.000	0.000	0.000	0.000	0.000
143	A	230	ALA	0	-0.001	-0.026	93.216	0.000	0.000	0.000	0.000	0.000	0.000
144	A	231	LYS	1	0.940	0.984	89.023	0.011	0.011	0.000	0.000	0.000	0.000
145	A	232	ASP	-1	-0.828	-0.917	88.656	-0.012	-0.012	0.000	0.000	0.000	0.000
146	A	233	ASN	0	-0.051	-0.035	88.118	0.000	0.000	0.000	0.000	0.000	0.000
147	A	234	VAL	0	0.010	0.006	82.853	0.000	0.000	0.000	0.000	0.000	0.000
148	A	235	VAL	0	-0.008	0.007	86.228	0.000	0.000	0.000	0.000	0.000	0.000
149	A	236	ALA	0	0.013	-0.006	83.319	0.000	0.000	0.000	0.000	0.000	0.000
150	A	237	LYS	1	0.899	0.963	75.049	0.016	0.016	0.000	0.000	0.000	0.000
151	A	238	ILE	0	-0.029	0.014	75.850	0.000	0.000	0.000	0.000	0.000	0.000
152	A	239	GLN	0	0.012	-0.011	71.210	0.000	0.000	0.000	0.000	0.000	0.000
153	A	240	GLY	0	0.069	0.038	71.168	0.000	0.000	0.000	0.000	0.000	0.000
154	A	241	MET	0	-0.058	-0.046	66.825	0.000	0.000	0.000	0.000	0.000	0.000
155	A	242	ASP	-1	-0.816	-0.898	65.629	-0.023	-0.023	0.000	0.000	0.000	0.000
156	A	243	PRO	0	-0.071	-0.003	63.361	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	244	VAL	0	-0.001	-0.011	61.410	0.001	0.001	0.000	0.000	0.000	0.000
158	A	245	TRP	0	-0.057	-0.034	61.194	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	246	VAL	0	0.010	0.005	55.476	0.001	0.001	0.000	0.000	0.000	0.000
160	A	247	THR	0	-0.033	-0.018	57.992	0.000	0.000	0.000	0.000	0.000	0.000
161	A	248	ALA	0	-0.005	0.011	53.097	0.000	0.000	0.000	0.000	0.000	0.000
162	A	249	ALA	0	0.027	0.017	54.659	0.000	0.000	0.000	0.000	0.000	0.000
163	A	250	ILE	0	0.007	-0.010	50.223	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	251	PRO	0	-0.002	0.016	48.658	0.002	0.002	0.000	0.000	0.000	0.000
165	A	252	GLU	-1	-0.834	-0.944	50.969	-0.029	-0.029	0.000	0.000	0.000	0.000
166	A	253	SER	0	-0.048	-0.027	47.787	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	254	ILE	0	0.009	0.002	44.577	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	255	ALA	0	0.035	0.033	47.700	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	256	TRP	0	-0.004	-0.003	44.616	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	257	LEU	0	-0.059	-0.053	43.473	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	258	VAL	0	-0.038	0.004	46.232	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	259	LYS	1	0.893	0.943	46.419	0.043	0.043	0.000	0.000	0.000	0.000
173	A	260	ASP	-1	-0.822	-0.918	46.988	-0.046	-0.046	0.000	0.000	0.000	0.000
174	A	261	ALA	0	0.029	0.024	48.143	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	262	SER	0	-0.015	-0.008	45.559	0.000	0.000	0.000	0.000	0.000	0.000
176	A	263	GLN	0	-0.074	-0.024	44.296	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	264	PHE	0	0.041	-0.005	45.221	0.001	0.001	0.000	0.000	0.000	0.000
178	A	265	THR	0	-0.016	-0.016	45.378	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	266	LEU	0	-0.003	0.002	47.741	0.000	0.000	0.000	0.000	0.000	0.000
180	A	267	THR	0	-0.011	0.004	48.527	0.000	0.000	0.000	0.000	0.000	0.000
181	A	268	VAL	0	0.034	0.013	51.010	0.001	0.001	0.000	0.000	0.000	0.000
182	A	269	PRO	0	-0.021	0.001	52.930	0.000	0.000	0.000	0.000	0.000	0.000
183	A	270	ALA	0	0.011	0.001	53.916	0.000	0.000	0.000	0.000	0.000	0.000
184	A	271	ARG	1	0.928	0.972	56.552	0.026	0.026	0.000	0.000	0.000	0.000
185	A	272	PRO	0	0.038	0.010	51.843	0.000	0.000	0.000	0.000	0.000	0.000
186	A	273	ASP	-1	-0.873	-0.936	53.637	-0.029	-0.029	0.000	0.000	0.000	0.000
187	A	274	LYS	1	0.894	0.956	52.452	0.031	0.031	0.000	0.000	0.000	0.000
188	A	275	THR	0	-0.022	-0.031	49.514	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	276	LEU	0	0.047	0.032	52.381	0.001	0.001	0.000	0.000	0.000	0.000
190	A	277	THR	0	-0.009	0.006	53.174	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	278	ILE	0	0.002	-0.002	51.518	0.001	0.001	0.000	0.000	0.000	0.000
192	A	279	ARG	1	0.903	0.966	54.683	0.026	0.026	0.000	0.000	0.000	0.000
193	A	280	LYS	1	0.883	0.938	56.337	0.031	0.031	0.000	0.000	0.000	0.000
194	A	281	TRP	0	0.013	0.033	52.576	0.001	0.001	0.000	0.000	0.000	0.000
195	A	282	THR	0	-0.046	-0.045	56.483	0.000	0.000	0.000	0.000	0.000	0.000
196	A	283	LEU	0	0.060	0.027	53.603	0.000	0.000	0.000	0.000	0.000	0.000
197	A	284	LEU	0	-0.014	-0.002	57.418	0.001	0.001	0.000	0.000	0.000	0.000
198	A	285	PRO	0	0.008	0.002	59.419	0.000	0.000	0.000	0.000	0.000	0.000
199	A	286	GLY	0	-0.030	-0.006	60.490	0.001	0.001	0.000	0.000	0.000	0.000
200	A	287	VAL	0	-0.023	-0.029	57.963	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	288	ASP	-1	-0.852	-0.927	59.199	-0.022	-0.022	0.000	0.000	0.000	0.000
202	A	289	ALA	0	-0.050	-0.027	59.670	0.000	0.000	0.000	0.000	0.000	0.000
203	A	290	ALA	0	-0.021	0.006	60.559	0.000	0.000	0.000	0.000	0.000	0.000
204	A	291	THR	0	0.001	0.000	54.588	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	292	ARG	1	0.920	0.956	54.114	0.025	0.025	0.000	0.000	0.000	0.000
206	A	293	THR	0	0.008	-0.005	53.405	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	294	LEU	0	0.014	0.020	54.974	0.001	0.001	0.000	0.000	0.000	0.000
208	A	295	GLN	0	0.019	0.008	55.926	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	296	LEU	0	-0.022	-0.012	52.170	0.000	0.000	0.000	0.000	0.000	0.000
210	A	297	ARG	1	0.935	0.985	56.360	0.023	0.023	0.000	0.000	0.000	0.000
211	A	298	LEU	0	0.001	-0.021	53.525	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	299	GLU	-1	-0.923	-0.961	57.458	-0.025	-0.025	0.000	0.000	0.000	0.000
213	A	300	VAL	0	-0.027	-0.039	56.239	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	301	ASP	-1	-0.896	-0.962	58.277	-0.027	-0.027	0.000	0.000	0.000	0.000
215	A	302	ASN	0	-0.079	-0.044	59.703	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	303	ALA	0	0.089	0.054	62.379	0.001	0.001	0.000	0.000	0.000	0.000
217	A	304	ASP	-1	-0.934	-0.944	61.688	-0.023	-0.023	0.000	0.000	0.000	0.000
218	A	305	GLU	-1	-0.976	-0.996	63.779	-0.019	-0.019	0.000	0.000	0.000	0.000
219	A	306	ALA	0	-0.050	-0.026	60.854	0.001	0.001	0.000	0.000	0.000	0.000
220	A	307	LEU	0	-0.048	-0.014	58.788	0.000	0.000	0.000	0.000	0.000	0.000
221	A	308	LYS	1	0.944	0.949	62.630	0.021	0.021	0.000	0.000	0.000	0.000
222	A	309	PRO	0	0.020	0.001	63.768	0.000	0.000	0.000	0.000	0.000	0.000
223	A	310	GLY	0	-0.007	0.011	63.899	0.001	0.001	0.000	0.000	0.000	0.000
224	A	311	MET	0	-0.073	-0.022	59.870	0.000	0.000	0.000	0.000	0.000	0.000
225	A	312	ASN	0	0.030	0.018	56.339	0.000	0.000	0.000	0.000	0.000	0.000
226	A	313	ALA	0	0.012	-0.003	54.539	0.000	0.000	0.000	0.000	0.000	0.000
227	A	314	TRP	0	-0.021	0.005	49.335	0.000	0.000	0.000	0.000	0.000	0.000
228	A	315	LEU	0	0.025	0.006	49.582	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	316	GLN	0	-0.013	-0.006	42.562	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	317	LEU	0	-0.028	-0.006	45.454	0.000	0.000	0.000	0.000	0.000	0.000
231	A	318	ASN	0	0.023	0.017	41.048	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	319	THR	0	0.044	0.031	41.516	0.001	0.001	0.000	0.000	0.000	0.000
233	A	320	ALA	0	0.005	-0.014	38.722	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	321	SER	0	0.005	-0.001	35.676	0.001	0.001	0.000	0.000	0.000	0.000
235	A	322	GLU	-1	-0.941	-0.956	36.684	-0.063	-0.063	0.000	0.000	0.000	0.000
236	A	323	PRO	0	-0.026	-0.029	34.673	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	324	MET	0	-0.011	-0.007	30.429	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	325	LEU	0	0.007	-0.007	26.129	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	326	LEU	0	0.029	0.022	26.605	-0.006	-0.006	0.000	0.000	0.000	0.000
240	A	327	ILE	0	0.003	0.003	20.560	-0.013	-0.013	0.000	0.000	0.000	0.000
241	A	328	PRO	0	0.030	-0.005	21.310	0.013	0.013	0.000	0.000	0.000	0.000
242	A	329	SER	0	0.041	0.008	21.571	-0.014	-0.014	0.000	0.000	0.000	0.000
243	A	330	GLN	0	-0.027	-0.016	20.057	-0.014	-0.014	0.000	0.000	0.000	0.000
244	A	331	ALA	0	-0.044	-0.015	17.433	-0.017	-0.017	0.000	0.000	0.000	0.000
245	A	332	LEU	0	-0.039	-0.032	17.031	-0.035	-0.035	0.000	0.000	0.000	0.000
246	A	333	ILE	0	-0.036	-0.009	13.727	0.001	0.001	0.000	0.000	0.000	0.000
247	A	334	ASP	-1	-0.923	-0.968	17.110	-0.145	-0.145	0.000	0.000	0.000	0.000
248	A	335	THR	0	-0.067	-0.023	18.493	0.010	0.010	0.000	0.000	0.000	0.000
249	A	336	GLY	0	0.057	0.025	20.349	0.017	0.017	0.000	0.000	0.000	0.000
250	A	337	SER	0	-0.021	-0.004	21.381	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	338	GLU	-1	-0.966	-0.980	16.088	-0.100	-0.100	0.000	0.000	0.000	0.000
252	A	339	GLN	0	0.071	0.002	18.520	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	340	ARG	1	0.869	0.962	14.540	0.203	0.203	0.000	0.000	0.000	0.000
254	A	341	VAL	0	0.062	0.070	14.566	-0.012	-0.012	0.000	0.000	0.000	0.000
255	A	342	ILE	0	-0.019	-0.011	8.920	-0.016	-0.016	0.000	0.000	0.000	0.000
256	A	343	THR	0	-0.030	-0.006	12.740	0.075	0.075	0.000	0.000	0.000	0.000
257	A	344	VAL	0	-0.009	-0.015	12.327	-0.114	-0.114	0.000	0.000	0.000	0.000
258	A	345	ASP	-1	-0.856	-0.934	13.256	-0.367	-0.367	0.000	0.000	0.000	0.000
259	A	346	ALA	0	-0.030	0.002	15.294	0.037	0.037	0.000	0.000	0.000	0.000
260	A	347	ASP	-1	-0.912	-0.978	12.995	-0.275	-0.275	0.000	0.000	0.000	0.000
261	A	348	GLY	0	-0.055	-0.023	12.226	-0.011	-0.011	0.000	0.000	0.000	0.000
262	A	349	ARG	1	0.908	0.985	8.997	0.238	0.238	0.000	0.000	0.000	0.000
263	A	350	PHE	0	0.020	-0.016	6.526	0.044	0.044	0.000	0.000	0.000	0.000
264	A	351	VAL	0	0.024	0.005	9.603	0.044	0.044	0.000	0.000	0.000	0.000
265	A	352	PRO	0	-0.017	-0.004	9.481	0.032	0.032	0.000	0.000	0.000	0.000
266	A	353	LYS	1	0.948	0.987	12.086	0.307	0.307	0.000	0.000	0.000	0.000
267	A	354	ARG	1	0.938	0.938	15.868	0.103	0.103	0.000	0.000	0.000	0.000
268	A	355	VAL	0	0.024	0.009	18.278	0.011	0.011	0.000	0.000	0.000	0.000
269	A	356	ALA	0	0.019	0.011	21.064	0.008	0.008	0.000	0.000	0.000	0.000
270	A	357	VAL	0	0.030	0.027	23.317	0.002	0.002	0.000	0.000	0.000	0.000
271	A	358	PHE	0	-0.041	-0.038	25.823	0.010	0.010	0.000	0.000	0.000	0.000
272	A	359	GLN	0	0.000	-0.005	29.584	0.008	0.008	0.000	0.000	0.000	0.000
273	A	360	ALA	0	0.016	0.002	27.862	-0.008	-0.008	0.000	0.000	0.000	0.000
274	A	361	SER	0	0.009	0.005	29.945	0.006	0.006	0.000	0.000	0.000	0.000
275	A	362	GLN	0	0.040	0.033	31.294	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	363	GLY	0	0.010	-0.003	28.477	0.000	0.000	0.000	0.000	0.000	0.000
277	A	364	VAL	0	-0.095	-0.022	26.406	-0.014	-0.014	0.000	0.000	0.000	0.000
278	A	365	THR	0	0.027	0.003	24.474	0.009	0.009	0.000	0.000	0.000	0.000
279	A	366	ALA	0	0.054	0.026	26.522	-0.007	-0.007	0.000	0.000	0.000	0.000
280	A	367	LEU	0	-0.002	-0.003	22.263	0.005	0.005	0.000	0.000	0.000	0.000
281	A	368	ARG	1	0.906	0.973	26.392	0.082	0.082	0.000	0.000	0.000	0.000
282	A	369	SER	0	-0.002	-0.013	26.226	0.005	0.005	0.000	0.000	0.000	0.000
283	A	370	GLY	0	0.015	-0.013	22.171	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	371	LEU	0	-0.032	0.009	18.528	-0.007	-0.007	0.000	0.000	0.000	0.000
285	A	372	ALA	0	0.019	0.012	22.013	0.020	0.020	0.000	0.000	0.000	0.000
286	A	373	GLU	-1	-0.897	-0.965	23.784	-0.122	-0.122	0.000	0.000	0.000	0.000
287	A	374	GLY	0	-0.023	0.004	24.837	0.003	0.003	0.000	0.000	0.000	0.000
288	A	375	GLU	-1	-0.892	-0.944	19.036	-0.239	-0.239	0.000	0.000	0.000	0.000
289	A	376	LYS	1	0.914	0.941	17.734	0.256	0.256	0.000	0.000	0.000	0.000
290	A	377	VAL	0	0.023	0.013	16.126	-0.030	-0.030	0.000	0.000	0.000	0.000
291	A	378	VAL	0	0.017	0.020	12.186	0.033	0.033	0.000	0.000	0.000	0.000
292	A	379	SER	0	0.007	-0.014	15.413	0.016	0.016	0.000	0.000	0.000	0.000
293	A	380	SER	0	-0.044	-0.027	15.847	0.038	0.038	0.000	0.000	0.000	0.000
294	A	381	GLY	0	0.058	0.037	13.614	-0.060	-0.060	0.000	0.000	0.000	0.000
295	A	382	LEU	0	0.023	0.007	9.016	0.000	0.000	0.000	0.000	0.000	0.000
296	A	383	PHE	0	-0.008	-0.005	3.757	-0.158	0.165	0.006	-0.144	-0.185	0.000
297	A	384	LEU	0	0.040	0.045	2.825	-0.437	0.009	0.118	-0.197	-0.368	-0.001
298	A	385	ILE	0	0.044	0.006	2.265	-1.186	-3.127	6.049	-3.354	-0.754	-0.015
299	A	386	NME	0	-0.003	0.012	1.976	2.853	-0.577	4.091	0.466	-1.127	-0.008

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Interactive mode: IFIE and PIEDA for fragment #1(A:88:ACE )