FMO DATABASE

FMODB ID: 52NNZ

Calculation Name: 3M66-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3M66

Chain ID: A

ChEMBL ID:

UniProt ID: Q96E29

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	OptHSide
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	270
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3577434.388787
FMO2-HF: Nuclear repulsion	3468132.50041
FMO2-HF: Total energy	-109301.888377
FMO2-MP2: Total energy	-109624.25618

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:148:ASP)

Summations of interaction energy for fragment #1(A:148:ASP)

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.
-75.176	-71.026	0.127	-1.736	-2.542	0.008

Interaction energy analysis for fragmet #1(A:148:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.904 / q_NPA : -0.959

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	150	VAL	0	-0.008	-0.018	3.650	-13.987	-11.200	0.018	-1.384	-1.421	0.008
4	A	151	ASP	-1	-0.896	-0.942	2.939	34.172	35.057	0.111	-0.221	-0.775	0.000
5	A	152	HIS	0	-0.034	0.000	4.213	-3.963	-3.686	-0.001	-0.106	-0.171	0.000
6	A	153	SER	0	0.036	0.013	5.899	-4.333	-4.333	0.000	0.000	0.000	0.000
7	A	154	GLU	-1	-0.845	-0.909	8.625	18.159	18.159	0.000	0.000	0.000	0.000
8	A	155	THR	0	-0.020	-0.009	9.073	-3.380	-3.380	0.000	0.000	0.000	0.000
9	A	156	LEU	0	0.005	0.006	9.553	-2.276	-2.276	0.000	0.000	0.000	0.000
10	A	157	GLN	0	0.023	0.002	11.444	-2.517	-2.517	0.000	0.000	0.000	0.000
11	A	158	LYS	1	0.844	0.915	13.196	-20.943	-20.943	0.000	0.000	0.000	0.000
12	A	159	LEU	0	-0.017	-0.008	12.252	-1.384	-1.384	0.000	0.000	0.000	0.000
13	A	160	VAL	0	0.011	-0.003	15.175	-1.107	-1.107	0.000	0.000	0.000	0.000
14	A	161	LEU	0	-0.017	-0.003	17.499	-1.101	-1.101	0.000	0.000	0.000	0.000
15	A	162	LEU	0	-0.057	-0.018	18.255	-0.912	-0.912	0.000	0.000	0.000	0.000
16	A	163	GLY	0	-0.013	-0.001	20.642	-0.706	-0.706	0.000	0.000	0.000	0.000
17	A	164	VAL	0	-0.070	-0.034	16.982	-0.448	-0.448	0.000	0.000	0.000	0.000
18	A	165	ASP	-1	-0.777	-0.844	18.746	15.941	15.941	0.000	0.000	0.000	0.000
19	A	166	LEU	0	0.059	0.012	13.018	-0.345	-0.345	0.000	0.000	0.000	0.000
20	A	167	SER	0	0.026	0.002	15.896	0.121	0.121	0.000	0.000	0.000	0.000
21	A	168	LYS	1	0.767	0.860	17.842	-14.549	-14.549	0.000	0.000	0.000	0.000
22	A	169	ILE	0	0.002	0.000	14.725	-0.416	-0.416	0.000	0.000	0.000	0.000
23	A	170	GLU	-1	-0.844	-0.937	12.976	22.801	22.801	0.000	0.000	0.000	0.000
24	A	171	LYS	1	0.797	0.905	15.319	-16.087	-16.087	0.000	0.000	0.000	0.000
25	A	172	HIS	1	0.826	0.926	17.008	-16.659	-16.659	0.000	0.000	0.000	0.000
26	A	173	PRO	0	0.097	0.050	14.120	0.665	0.665	0.000	0.000	0.000	0.000
27	A	174	GLU	-1	-0.866	-0.925	12.746	23.529	23.529	0.000	0.000	0.000	0.000
28	A	175	ALA	0	-0.001	0.001	12.911	1.143	1.143	0.000	0.000	0.000	0.000
29	A	176	ALA	0	-0.025	-0.013	12.002	0.883	0.883	0.000	0.000	0.000	0.000
30	A	177	ASN	0	0.030	0.010	8.327	6.261	6.261	0.000	0.000	0.000	0.000
31	A	178	LEU	0	0.029	0.018	8.239	3.527	3.527	0.000	0.000	0.000	0.000
32	A	179	LEU	0	-0.020	-0.012	9.558	1.153	1.153	0.000	0.000	0.000	0.000
33	A	180	LEU	0	-0.016	-0.012	5.695	-0.363	-0.363	0.000	0.000	0.000	0.000
34	A	181	ARG	1	0.855	0.919	4.431	-45.014	-44.813	-0.001	-0.025	-0.175	0.000
35	A	182	LEU	0	-0.050	0.000	6.295	-2.525	-2.525	0.000	0.000	0.000	0.000
36	A	183	ASP	-1	-0.797	-0.919	8.433	24.888	24.888	0.000	0.000	0.000	0.000
37	A	184	PHE	0	0.011	-0.016	9.726	-2.084	-2.084	0.000	0.000	0.000	0.000
38	A	185	GLU	-1	-0.821	-0.897	12.994	14.037	14.037	0.000	0.000	0.000	0.000
39	A	186	LYS	1	0.839	0.896	10.718	-24.219	-24.219	0.000	0.000	0.000	0.000
40	A	187	ASP	-1	-0.789	-0.873	10.974	22.471	22.471	0.000	0.000	0.000	0.000
41	A	188	ILE	0	-0.036	-0.009	11.725	-1.046	-1.046	0.000	0.000	0.000	0.000
42	A	189	LYS	1	0.833	0.902	15.529	-15.635	-15.635	0.000	0.000	0.000	0.000
43	A	190	GLN	0	0.000	-0.004	17.378	-1.424	-1.424	0.000	0.000	0.000	0.000
44	A	191	MET	0	0.019	0.021	18.866	-0.996	-0.996	0.000	0.000	0.000	0.000
45	A	192	LEU	0	-0.018	-0.017	18.276	-0.757	-0.757	0.000	0.000	0.000	0.000
46	A	193	LEU	0	-0.004	-0.004	21.612	-0.668	-0.668	0.000	0.000	0.000	0.000
47	A	194	PHE	0	0.021	0.015	23.880	-0.626	-0.626	0.000	0.000	0.000	0.000
48	A	195	LEU	0	-0.021	-0.013	22.345	-0.500	-0.500	0.000	0.000	0.000	0.000
49	A	196	LYS	1	0.882	0.921	25.804	-11.338	-11.338	0.000	0.000	0.000	0.000
50	A	197	ASP	-1	-0.872	-0.917	27.757	9.155	9.155	0.000	0.000	0.000	0.000
51	A	198	VAL	0	-0.082	-0.041	28.596	-0.448	-0.448	0.000	0.000	0.000	0.000
52	A	199	GLY	0	0.002	-0.006	30.470	-0.293	-0.293	0.000	0.000	0.000	0.000
53	A	200	ILE	0	-0.103	-0.045	26.403	-0.164	-0.164	0.000	0.000	0.000	0.000
54	A	201	GLU	-1	-0.831	-0.909	28.090	9.591	9.591	0.000	0.000	0.000	0.000
55	A	202	ASP	-1	-0.758	-0.879	25.726	11.647	11.647	0.000	0.000	0.000	0.000
56	A	203	ASN	0	-0.016	-0.013	25.533	0.424	0.424	0.000	0.000	0.000	0.000
57	A	204	GLN	0	-0.087	-0.059	27.649	-0.016	-0.016	0.000	0.000	0.000	0.000
58	A	205	LEU	0	0.019	0.011	22.328	0.182	0.182	0.000	0.000	0.000	0.000
59	A	206	GLY	0	0.075	0.060	21.644	0.440	0.440	0.000	0.000	0.000	0.000
60	A	207	ALA	0	0.002	-0.003	22.567	0.320	0.320	0.000	0.000	0.000	0.000
61	A	208	PHE	0	-0.017	-0.013	23.099	-0.042	-0.042	0.000	0.000	0.000	0.000
62	A	209	LEU	0	0.012	-0.003	18.427	0.023	0.023	0.000	0.000	0.000	0.000
63	A	210	THR	0	-0.015	0.003	20.198	0.714	0.714	0.000	0.000	0.000	0.000
64	A	211	LYS	1	0.874	0.944	21.550	-11.434	-11.434	0.000	0.000	0.000	0.000
65	A	212	ASN	0	-0.054	-0.059	23.047	0.421	0.421	0.000	0.000	0.000	0.000
66	A	213	HIS	0	0.036	0.005	18.188	0.852	0.852	0.000	0.000	0.000	0.000
67	A	214	ALA	0	0.025	0.011	18.063	0.818	0.818	0.000	0.000	0.000	0.000
68	A	215	ILE	0	-0.015	-0.001	19.356	-0.088	-0.088	0.000	0.000	0.000	0.000
69	A	216	PHE	0	0.031	-0.003	15.520	-0.299	-0.299	0.000	0.000	0.000	0.000
70	A	217	SER	0	-0.017	0.000	17.231	0.733	0.733	0.000	0.000	0.000	0.000
71	A	218	GLU	-1	-0.851	-0.895	18.721	11.937	11.937	0.000	0.000	0.000	0.000
72	A	219	ASP	-1	-0.783	-0.877	21.109	12.501	12.501	0.000	0.000	0.000	0.000
73	A	220	LEU	0	0.060	0.015	22.272	-0.553	-0.553	0.000	0.000	0.000	0.000
74	A	221	GLU	-1	-0.792	-0.888	23.970	10.595	10.595	0.000	0.000	0.000	0.000
75	A	222	ASN	0	-0.027	-0.021	26.452	-0.803	-0.803	0.000	0.000	0.000	0.000
76	A	223	LEU	0	-0.035	-0.008	23.325	-0.472	-0.472	0.000	0.000	0.000	0.000
77	A	224	LYS	1	0.862	0.907	27.020	-11.376	-11.376	0.000	0.000	0.000	0.000
78	A	225	THR	0	-0.015	-0.009	29.985	-0.475	-0.475	0.000	0.000	0.000	0.000
79	A	226	ARG	1	0.726	0.845	26.899	-11.537	-11.537	0.000	0.000	0.000	0.000
80	A	227	VAL	0	0.023	0.011	30.891	-0.291	-0.291	0.000	0.000	0.000	0.000
81	A	228	ALA	0	0.025	0.019	33.505	-0.308	-0.308	0.000	0.000	0.000	0.000
82	A	229	TYR	0	-0.022	-0.047	35.734	-0.270	-0.270	0.000	0.000	0.000	0.000
83	A	230	LEU	0	0.001	0.005	34.404	-0.303	-0.303	0.000	0.000	0.000	0.000
84	A	231	HIS	0	-0.012	-0.025	36.661	-0.071	-0.071	0.000	0.000	0.000	0.000
85	A	232	SER	0	-0.065	-0.031	39.764	-0.264	-0.264	0.000	0.000	0.000	0.000
86	A	233	LYS	1	0.818	0.905	41.169	-7.542	-7.542	0.000	0.000	0.000	0.000
87	A	234	ASN	0	-0.056	-0.037	43.140	-0.136	-0.136	0.000	0.000	0.000	0.000
88	A	235	PHE	0	-0.058	-0.013	39.691	-0.126	-0.126	0.000	0.000	0.000	0.000
89	A	236	SER	0	0.024	-0.014	40.549	0.134	0.134	0.000	0.000	0.000	0.000
90	A	237	LYS	1	0.929	0.937	33.610	-8.942	-8.942	0.000	0.000	0.000	0.000
91	A	238	ALA	0	0.020	0.024	37.031	0.210	0.210	0.000	0.000	0.000	0.000
92	A	239	ASP	-1	-0.842	-0.899	38.084	7.637	7.637	0.000	0.000	0.000	0.000
93	A	240	VAL	0	0.015	-0.005	33.557	0.157	0.157	0.000	0.000	0.000	0.000
94	A	241	ALA	0	0.080	0.066	33.252	0.262	0.262	0.000	0.000	0.000	0.000
95	A	242	GLN	0	-0.096	-0.048	33.330	0.260	0.260	0.000	0.000	0.000	0.000
96	A	243	MET	0	-0.083	-0.063	34.820	0.112	0.112	0.000	0.000	0.000	0.000
97	A	244	VAL	0	0.040	0.021	28.854	0.162	0.162	0.000	0.000	0.000	0.000
98	A	245	ARG	1	0.992	1.007	29.972	-8.971	-8.971	0.000	0.000	0.000	0.000
99	A	246	LYS	1	0.833	0.910	30.689	-8.202	-8.202	0.000	0.000	0.000	0.000
100	A	247	ALA	0	-0.060	-0.025	31.816	-0.042	-0.042	0.000	0.000	0.000	0.000
101	A	248	PRO	0	0.039	0.022	26.459	-0.011	-0.011	0.000	0.000	0.000	0.000
102	A	249	PHE	0	-0.006	0.006	23.667	0.111	0.111	0.000	0.000	0.000	0.000
103	A	250	LEU	0	-0.006	-0.001	28.109	-0.052	-0.052	0.000	0.000	0.000	0.000
104	A	251	LEU	0	0.018	0.008	27.769	-0.211	-0.211	0.000	0.000	0.000	0.000
105	A	252	ASN	0	0.040	0.029	23.514	-0.086	-0.086	0.000	0.000	0.000	0.000
106	A	253	PHE	0	-0.119	-0.043	27.502	-0.050	-0.050	0.000	0.000	0.000	0.000
107	A	254	SER	0	0.089	0.033	30.924	-0.096	-0.096	0.000	0.000	0.000	0.000
108	A	255	VAL	0	0.092	0.030	32.400	-0.170	-0.170	0.000	0.000	0.000	0.000
109	A	256	GLU	-1	-0.899	-0.937	35.434	8.259	8.259	0.000	0.000	0.000	0.000
110	A	257	ARG	1	0.968	0.989	30.265	-10.147	-10.147	0.000	0.000	0.000	0.000
111	A	258	LEU	0	-0.026	-0.009	33.220	-0.196	-0.196	0.000	0.000	0.000	0.000
112	A	259	ASP	-1	-0.775	-0.834	37.049	7.281	7.281	0.000	0.000	0.000	0.000
113	A	260	ASN	0	-0.016	-0.022	39.540	-0.350	-0.350	0.000	0.000	0.000	0.000
114	A	261	ARG	1	0.778	0.875	35.920	-9.022	-9.022	0.000	0.000	0.000	0.000
115	A	262	LEU	0	0.012	-0.003	39.985	-0.170	-0.170	0.000	0.000	0.000	0.000
116	A	263	GLY	0	0.017	0.013	42.463	-0.197	-0.197	0.000	0.000	0.000	0.000
117	A	264	PHE	0	0.001	-0.002	42.646	-0.166	-0.166	0.000	0.000	0.000	0.000
118	A	265	PHE	0	0.001	-0.013	40.152	-0.149	-0.149	0.000	0.000	0.000	0.000
119	A	266	GLN	0	-0.045	-0.034	45.548	-0.128	-0.128	0.000	0.000	0.000	0.000
120	A	267	LYS	1	0.962	0.978	48.155	-6.370	-6.370	0.000	0.000	0.000	0.000
121	A	268	GLU	-1	-0.918	-0.960	47.220	6.518	6.518	0.000	0.000	0.000	0.000
122	A	269	LEU	0	-0.044	-0.038	46.498	-0.084	-0.084	0.000	0.000	0.000	0.000
123	A	270	GLU	-1	-0.872	-0.908	50.586	5.676	5.676	0.000	0.000	0.000	0.000
124	A	271	LEU	0	-0.043	-0.007	49.162	-0.118	-0.118	0.000	0.000	0.000	0.000
125	A	272	SER	0	0.037	0.020	52.357	0.012	0.012	0.000	0.000	0.000	0.000
126	A	273	VAL	0	0.127	0.051	48.873	0.113	0.113	0.000	0.000	0.000	0.000
127	A	274	LYS	1	0.823	0.896	48.611	-6.344	-6.344	0.000	0.000	0.000	0.000
128	A	275	LYS	1	0.977	0.983	48.526	-5.763	-5.763	0.000	0.000	0.000	0.000
129	A	276	THR	0	0.044	0.027	45.548	0.102	0.102	0.000	0.000	0.000	0.000
130	A	277	ARG	1	0.909	0.962	43.954	-6.769	-6.769	0.000	0.000	0.000	0.000
131	A	278	ASP	-1	-0.793	-0.885	43.857	6.772	6.772	0.000	0.000	0.000	0.000
132	A	279	LEU	0	-0.035	-0.010	44.644	0.121	0.121	0.000	0.000	0.000	0.000
133	A	280	VAL	0	-0.012	-0.012	40.069	0.153	0.153	0.000	0.000	0.000	0.000
134	A	281	VAL	0	0.069	0.044	39.711	0.256	0.256	0.000	0.000	0.000	0.000
135	A	282	ARG	1	0.918	0.977	40.129	-6.738	-6.738	0.000	0.000	0.000	0.000
136	A	283	LEU	0	-0.082	-0.049	38.613	0.146	0.146	0.000	0.000	0.000	0.000
137	A	284	PRO	0	0.096	0.058	35.476	0.002	0.002	0.000	0.000	0.000	0.000
138	A	285	ARG	1	0.925	0.951	34.550	-8.445	-8.445	0.000	0.000	0.000	0.000
139	A	286	LEU	0	-0.088	-0.037	35.649	0.072	0.072	0.000	0.000	0.000	0.000
140	A	287	LEU	0	0.052	0.018	36.402	-0.050	-0.050	0.000	0.000	0.000	0.000
141	A	288	THR	0	0.008	0.027	31.638	0.074	0.074	0.000	0.000	0.000	0.000
142	A	289	GLY	0	-0.023	0.011	32.714	0.267	0.267	0.000	0.000	0.000	0.000
143	A	290	SER	0	0.011	-0.014	34.847	-0.127	-0.127	0.000	0.000	0.000	0.000
144	A	291	LEU	0	0.021	0.002	36.695	-0.106	-0.106	0.000	0.000	0.000	0.000
145	A	292	GLU	-1	-0.899	-0.943	38.572	8.023	8.023	0.000	0.000	0.000	0.000
146	A	293	PRO	0	0.062	0.031	39.382	-0.190	-0.190	0.000	0.000	0.000	0.000
147	A	294	VAL	0	-0.009	0.003	41.644	-0.158	-0.158	0.000	0.000	0.000	0.000
148	A	295	LYS	1	0.944	0.994	42.478	-7.602	-7.602	0.000	0.000	0.000	0.000
149	A	296	GLU	-1	-0.970	-0.986	43.535	7.166	7.166	0.000	0.000	0.000	0.000
150	A	297	ASN	0	-0.026	-0.038	44.703	-0.254	-0.254	0.000	0.000	0.000	0.000
151	A	298	MET	0	-0.015	0.005	48.007	-0.146	-0.146	0.000	0.000	0.000	0.000
152	A	299	LYS	1	0.934	0.970	49.278	-6.626	-6.626	0.000	0.000	0.000	0.000
153	A	300	VAL	0	0.032	0.030	49.333	-0.130	-0.130	0.000	0.000	0.000	0.000
154	A	301	TYR	0	-0.007	-0.028	48.162	-0.156	-0.156	0.000	0.000	0.000	0.000
155	A	302	ARG	1	0.968	0.982	53.794	-5.781	-5.781	0.000	0.000	0.000	0.000
156	A	303	LEU	0	-0.070	-0.042	54.934	-0.110	-0.110	0.000	0.000	0.000	0.000
157	A	304	GLU	-1	-0.802	-0.872	52.639	6.132	6.132	0.000	0.000	0.000	0.000
158	A	305	LEU	0	-0.029	-0.010	52.897	-0.063	-0.063	0.000	0.000	0.000	0.000
159	A	306	GLY	0	0.056	0.058	57.187	-0.091	-0.091	0.000	0.000	0.000	0.000
160	A	307	PHE	0	-0.084	-0.038	55.803	-0.088	-0.088	0.000	0.000	0.000	0.000
161	A	308	LYS	1	0.928	0.936	58.691	-5.054	-5.054	0.000	0.000	0.000	0.000
162	A	309	HIS	0	-0.017	-0.032	53.747	0.064	0.064	0.000	0.000	0.000	0.000
163	A	310	ASN	0	-0.001	-0.005	56.555	0.026	0.026	0.000	0.000	0.000	0.000
164	A	311	GLU	-1	-0.809	-0.898	57.695	5.343	5.343	0.000	0.000	0.000	0.000
165	A	312	ILE	0	0.042	0.025	52.353	0.081	0.081	0.000	0.000	0.000	0.000
166	A	313	GLN	0	0.018	0.004	52.913	0.027	0.027	0.000	0.000	0.000	0.000
167	A	314	HIS	0	-0.027	0.001	53.160	0.053	0.053	0.000	0.000	0.000	0.000
168	A	315	MET	0	-0.031	0.010	52.748	0.065	0.065	0.000	0.000	0.000	0.000
169	A	316	ILE	0	0.037	0.017	48.404	0.124	0.124	0.000	0.000	0.000	0.000
170	A	317	THR	0	-0.047	-0.040	48.351	0.127	0.127	0.000	0.000	0.000	0.000
171	A	318	ARG	1	0.870	0.950	49.110	-5.777	-5.777	0.000	0.000	0.000	0.000
172	A	319	ILE	0	-0.029	0.000	46.839	0.139	0.139	0.000	0.000	0.000	0.000
173	A	320	PRO	0	0.083	0.040	43.665	0.042	0.042	0.000	0.000	0.000	0.000
174	A	321	LYS	1	0.864	0.915	41.197	-7.553	-7.553	0.000	0.000	0.000	0.000
175	A	322	MET	0	0.009	0.014	43.555	0.070	0.070	0.000	0.000	0.000	0.000
176	A	323	LEU	0	0.038	0.028	44.003	-0.032	-0.032	0.000	0.000	0.000	0.000
177	A	324	THR	0	-0.029	-0.010	39.796	0.145	0.145	0.000	0.000	0.000	0.000
178	A	325	ALA	0	-0.022	0.019	41.585	0.169	0.169	0.000	0.000	0.000	0.000
179	A	326	ASN	0	0.055	0.015	41.695	-0.193	-0.193	0.000	0.000	0.000	0.000
180	A	327	LYS	1	0.968	0.965	43.784	-6.506	-6.506	0.000	0.000	0.000	0.000
181	A	328	MET	0	0.011	0.027	46.155	-0.140	-0.140	0.000	0.000	0.000	0.000
182	A	329	LYS	1	0.986	0.989	43.202	-7.517	-7.517	0.000	0.000	0.000	0.000
183	A	330	LEU	0	-0.018	0.010	47.375	-0.127	-0.127	0.000	0.000	0.000	0.000
184	A	331	THR	0	-0.007	-0.024	49.802	-0.162	-0.162	0.000	0.000	0.000	0.000
185	A	332	GLU	-1	-0.885	-0.935	49.787	6.449	6.449	0.000	0.000	0.000	0.000
186	A	333	THR	0	-0.050	-0.045	50.631	-0.091	-0.091	0.000	0.000	0.000	0.000
187	A	334	PHE	0	-0.021	-0.021	53.291	-0.112	-0.112	0.000	0.000	0.000	0.000
188	A	335	ASP	-1	-0.855	-0.901	55.713	5.429	5.429	0.000	0.000	0.000	0.000
189	A	336	PHE	0	0.043	0.018	56.399	-0.106	-0.106	0.000	0.000	0.000	0.000
190	A	337	VAL	0	0.012	-0.016	56.145	-0.099	-0.099	0.000	0.000	0.000	0.000
191	A	338	HIS	0	-0.081	-0.061	58.983	-0.135	-0.135	0.000	0.000	0.000	0.000
192	A	339	ASN	0	-0.033	-0.035	60.621	-0.159	-0.159	0.000	0.000	0.000	0.000
193	A	340	VAL	0	-0.016	0.002	60.482	-0.079	-0.079	0.000	0.000	0.000	0.000
194	A	341	MET	0	-0.100	-0.038	59.767	-0.017	-0.017	0.000	0.000	0.000	0.000
195	A	342	SER	0	0.014	0.022	63.312	-0.089	-0.089	0.000	0.000	0.000	0.000
196	A	343	ILE	0	-0.011	0.004	61.144	-0.067	-0.067	0.000	0.000	0.000	0.000
197	A	344	PRO	0	0.009	0.018	62.856	0.065	0.065	0.000	0.000	0.000	0.000
198	A	345	HIS	1	0.913	0.921	59.958	-5.250	-5.250	0.000	0.000	0.000	0.000
199	A	346	HIS	0	0.039	0.012	61.016	0.122	0.122	0.000	0.000	0.000	0.000
200	A	347	ILE	0	0.004	-0.002	61.951	0.040	0.040	0.000	0.000	0.000	0.000
201	A	348	ILE	0	0.044	0.023	56.685	0.086	0.086	0.000	0.000	0.000	0.000
202	A	349	VAL	0	-0.034	-0.028	57.321	0.107	0.107	0.000	0.000	0.000	0.000
203	A	350	LYS	1	0.940	0.963	57.315	-4.980	-4.980	0.000	0.000	0.000	0.000
204	A	351	PHE	0	-0.019	0.004	56.608	0.029	0.029	0.000	0.000	0.000	0.000
205	A	352	PRO	0	0.070	0.037	52.184	0.052	0.052	0.000	0.000	0.000	0.000
206	A	353	GLN	0	0.065	0.003	50.780	0.137	0.137	0.000	0.000	0.000	0.000
207	A	354	VAL	0	0.029	0.031	51.075	0.116	0.116	0.000	0.000	0.000	0.000
208	A	355	PHE	0	-0.014	-0.016	49.538	0.053	0.053	0.000	0.000	0.000	0.000
209	A	356	ASN	0	-0.068	-0.034	45.320	0.346	0.346	0.000	0.000	0.000	0.000
210	A	357	THR	0	0.005	0.010	47.150	0.107	0.107	0.000	0.000	0.000	0.000
211	A	358	ARG	1	0.912	0.955	42.837	-7.415	-7.415	0.000	0.000	0.000	0.000
212	A	359	LEU	0	0.079	0.033	48.225	-0.089	-0.089	0.000	0.000	0.000	0.000
213	A	360	PHE	0	0.018	0.006	47.410	-0.038	-0.038	0.000	0.000	0.000	0.000
214	A	361	LYS	1	0.942	0.990	51.014	-6.384	-6.384	0.000	0.000	0.000	0.000
215	A	362	VAL	0	-0.011	-0.014	52.913	-0.118	-0.118	0.000	0.000	0.000	0.000
216	A	363	LYS	1	0.930	0.964	53.900	-6.099	-6.099	0.000	0.000	0.000	0.000
217	A	364	GLU	-1	-0.869	-0.931	53.714	6.030	6.030	0.000	0.000	0.000	0.000
218	A	365	ARG	1	0.765	0.850	55.330	-5.978	-5.978	0.000	0.000	0.000	0.000
219	A	366	HIS	0	0.054	0.047	59.105	-0.091	-0.091	0.000	0.000	0.000	0.000
220	A	367	LEU	0	0.009	0.008	59.046	-0.106	-0.106	0.000	0.000	0.000	0.000
221	A	368	PHE	0	0.057	0.039	61.549	-0.091	-0.091	0.000	0.000	0.000	0.000
222	A	369	LEU	0	0.009	-0.006	62.974	-0.093	-0.093	0.000	0.000	0.000	0.000
223	A	370	THR	0	-0.060	-0.045	64.708	-0.112	-0.112	0.000	0.000	0.000	0.000
224	A	371	TYR	0	-0.052	-0.018	66.085	-0.093	-0.093	0.000	0.000	0.000	0.000
225	A	372	LEU	0	-0.025	-0.007	66.072	-0.075	-0.075	0.000	0.000	0.000	0.000
226	A	373	GLY	0	-0.009	0.020	69.411	-0.071	-0.071	0.000	0.000	0.000	0.000
227	A	374	ARG	1	0.901	0.941	67.934	-4.691	-4.691	0.000	0.000	0.000	0.000
228	A	375	ALA	0	-0.017	0.007	65.980	0.048	0.048	0.000	0.000	0.000	0.000
229	A	376	GLN	0	0.017	0.018	67.083	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	377	TYR	0	0.024	-0.033	63.310	0.048	0.048	0.000	0.000	0.000	0.000
231	A	378	ASP	-1	-0.811	-0.894	66.436	4.629	4.629	0.000	0.000	0.000	0.000
232	A	379	PRO	0	-0.056	-0.036	67.252	-0.040	-0.040	0.000	0.000	0.000	0.000
233	A	380	ALA	0	-0.037	-0.010	69.499	-0.039	-0.039	0.000	0.000	0.000	0.000
234	A	381	LYS	1	0.860	0.924	72.299	-4.546	-4.546	0.000	0.000	0.000	0.000
235	A	382	PRO	0	0.027	0.005	72.414	0.061	0.061	0.000	0.000	0.000	0.000
236	A	383	ASN	0	-0.020	-0.025	71.075	0.036	0.036	0.000	0.000	0.000	0.000
237	A	384	TYR	0	0.023	0.046	64.447	0.087	0.087	0.000	0.000	0.000	0.000
238	A	385	ILE	0	-0.006	-0.007	62.738	0.049	0.049	0.000	0.000	0.000	0.000
239	A	386	SER	0	-0.016	-0.038	61.458	-0.009	-0.009	0.000	0.000	0.000	0.000
240	A	387	LEU	0	0.049	0.008	57.851	0.057	0.057	0.000	0.000	0.000	0.000
241	A	388	ASP	-1	-0.851	-0.897	56.504	5.614	5.614	0.000	0.000	0.000	0.000
242	A	389	LYS	1	0.906	0.969	56.825	-4.985	-4.985	0.000	0.000	0.000	0.000
243	A	390	LEU	0	0.029	0.021	58.040	0.080	0.080	0.000	0.000	0.000	0.000
244	A	391	VAL	0	-0.027	-0.008	53.100	0.068	0.068	0.000	0.000	0.000	0.000
245	A	392	SER	0	-0.070	-0.052	52.912	0.202	0.202	0.000	0.000	0.000	0.000
246	A	393	ILE	0	-0.039	0.011	53.623	0.093	0.093	0.000	0.000	0.000	0.000
247	A	394	PRO	0	0.058	0.027	53.143	0.021	0.021	0.000	0.000	0.000	0.000
248	A	395	ASP	-1	-0.771	-0.882	53.674	5.939	5.939	0.000	0.000	0.000	0.000
249	A	396	GLU	-1	-0.846	-0.915	55.210	5.867	5.867	0.000	0.000	0.000	0.000
250	A	397	ILE	0	0.022	0.006	57.691	-0.105	-0.105	0.000	0.000	0.000	0.000
251	A	398	PHE	0	-0.027	-0.026	58.717	-0.107	-0.107	0.000	0.000	0.000	0.000
252	A	399	CYS	0	-0.043	-0.012	59.698	-0.080	-0.080	0.000	0.000	0.000	0.000
253	A	400	GLU	-1	-0.828	-0.916	62.482	4.981	4.981	0.000	0.000	0.000	0.000
254	A	401	GLU	-1	-0.930	-0.986	63.560	4.843	4.843	0.000	0.000	0.000	0.000
255	A	402	ILE	0	-0.113	-0.057	61.873	-0.062	-0.062	0.000	0.000	0.000	0.000
256	A	403	ALA	0	-0.021	-0.018	63.735	-0.072	-0.072	0.000	0.000	0.000	0.000
257	A	404	LYS	1	0.780	0.915	65.689	-4.910	-4.910	0.000	0.000	0.000	0.000
258	A	405	ALA	0	0.005	0.000	65.616	-0.076	-0.076	0.000	0.000	0.000	0.000
259	A	406	SER	0	0.059	0.018	65.019	0.095	0.095	0.000	0.000	0.000	0.000
260	A	407	VAL	0	0.079	0.010	58.175	0.029	0.029	0.000	0.000	0.000	0.000
261	A	408	GLN	0	0.021	0.023	60.814	0.004	0.004	0.000	0.000	0.000	0.000
262	A	409	ASP	-1	-0.810	-0.882	62.435	4.945	4.945	0.000	0.000	0.000	0.000
263	A	410	PHE	0	-0.007	0.001	56.884	0.005	0.005	0.000	0.000	0.000	0.000
264	A	411	GLU	-1	-0.844	-0.927	57.023	5.817	5.817	0.000	0.000	0.000	0.000
265	A	412	LYS	1	0.788	0.877	59.488	-4.937	-4.937	0.000	0.000	0.000	0.000
266	A	413	PHE	0	0.049	0.028	61.121	0.004	0.004	0.000	0.000	0.000	0.000
267	A	414	LEU	0	-0.008	0.005	55.740	0.009	0.009	0.000	0.000	0.000	0.000
268	A	415	LYS	1	0.794	0.886	56.808	-5.655	-5.655	0.000	0.000	0.000	0.000
269	A	416	THR	0	-0.082	-0.036	59.369	-0.035	-0.035	0.000	0.000	0.000	0.000
270	A	417	LEU	0	-0.056	-0.010	57.517	-0.006	-0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:148:ASP)