FMO DATABASE

FMODB ID: YZNV2

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	OptAll
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
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3583551.125545
FMO2-HF: Nuclear repulsion	3474248.65347
FMO2-HF: Total energy	-109302.472075
FMO2-MP2: Total energy	-109624.694878

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.
-130.226	-124.936	10.555	-8.172	-7.674	0.103

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 : -0.819 / q_NPA : -0.914

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	-0.004	-0.006	3.890	-12.077	-9.449	0.021	-1.360	-1.289	0.006
4	A	151	ASP	-1	-0.879	-0.936	3.357	33.054	33.592	0.017	-0.078	-0.477	0.000
5	A	152	HIS	0	-0.020	-0.008	4.084	-3.279	-2.964	-0.001	-0.143	-0.172	0.000
6	A	153	SER	0	0.034	0.016	5.996	-4.250	-4.250	0.000	0.000	0.000	0.000
7	A	154	GLU	-1	-0.848	-0.911	8.792	17.548	17.548	0.000	0.000	0.000	0.000
8	A	155	THR	0	-0.024	-0.006	8.856	-3.438	-3.438	0.000	0.000	0.000	0.000
9	A	156	LEU	0	-0.015	-0.011	8.883	-2.298	-2.298	0.000	0.000	0.000	0.000
10	A	157	GLN	0	0.008	0.001	11.078	-2.607	-2.607	0.000	0.000	0.000	0.000
11	A	158	LYS	1	0.853	0.923	13.793	-21.149	-21.149	0.000	0.000	0.000	0.000
12	A	159	LEU	0	-0.019	-0.007	11.614	-1.324	-1.324	0.000	0.000	0.000	0.000
13	A	160	VAL	0	0.007	-0.003	14.893	-1.153	-1.153	0.000	0.000	0.000	0.000
14	A	161	LEU	0	-0.018	-0.008	17.202	-1.129	-1.129	0.000	0.000	0.000	0.000
15	A	162	LEU	0	-0.037	-0.008	17.826	-0.915	-0.915	0.000	0.000	0.000	0.000
16	A	163	GLY	0	-0.006	0.002	20.325	-0.699	-0.699	0.000	0.000	0.000	0.000
17	A	164	VAL	0	-0.073	-0.038	16.319	-0.437	-0.437	0.000	0.000	0.000	0.000
18	A	165	ASP	-1	-0.756	-0.828	17.876	16.594	16.594	0.000	0.000	0.000	0.000
19	A	166	LEU	0	0.080	0.027	12.666	-0.327	-0.327	0.000	0.000	0.000	0.000
20	A	167	SER	0	-0.006	-0.010	15.611	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	168	LYS	1	0.743	0.839	17.541	-15.423	-15.423	0.000	0.000	0.000	0.000
22	A	169	ILE	0	0.002	-0.004	13.894	-0.568	-0.568	0.000	0.000	0.000	0.000
23	A	170	GLU	-1	-0.836	-0.940	12.523	22.884	22.884	0.000	0.000	0.000	0.000
24	A	171	LYS	1	0.808	0.916	14.464	-16.829	-16.829	0.000	0.000	0.000	0.000
25	A	172	HIS	1	0.831	0.915	15.926	-18.131	-18.131	0.000	0.000	0.000	0.000
26	A	173	PRO	0	0.078	0.043	13.018	0.644	0.644	0.000	0.000	0.000	0.000
27	A	174	GLU	-1	-0.847	-0.913	11.520	25.650	25.650	0.000	0.000	0.000	0.000
28	A	175	ALA	0	0.006	0.006	11.728	1.435	1.435	0.000	0.000	0.000	0.000
29	A	176	ALA	0	-0.024	-0.009	11.101	0.738	0.738	0.000	0.000	0.000	0.000
30	A	177	ASN	0	0.007	-0.012	7.101	7.930	7.930	0.000	0.000	0.000	0.000
31	A	178	LEU	0	0.005	0.018	7.126	4.235	4.235	0.000	0.000	0.000	0.000
32	A	179	LEU	0	0.003	-0.007	8.969	1.268	1.268	0.000	0.000	0.000	0.000
33	A	180	LEU	0	-0.037	-0.033	5.118	-1.163	-1.070	-0.001	-0.004	-0.088	0.000
34	A	181	ARG	1	0.799	0.899	1.831	-99.609	-97.893	10.519	-6.587	-5.648	0.097
35	A	182	LEU	0	-0.051	0.006	5.803	-3.090	-3.090	0.000	0.000	0.000	0.000
36	A	183	ASP	-1	-0.787	-0.915	8.479	24.698	24.698	0.000	0.000	0.000	0.000
37	A	184	PHE	0	-0.002	-0.020	9.782	-2.022	-2.022	0.000	0.000	0.000	0.000
38	A	185	GLU	-1	-0.803	-0.883	13.002	14.041	14.041	0.000	0.000	0.000	0.000
39	A	186	LYS	1	0.834	0.898	10.515	-24.670	-24.670	0.000	0.000	0.000	0.000
40	A	187	ASP	-1	-0.780	-0.862	10.949	22.754	22.754	0.000	0.000	0.000	0.000
41	A	188	ILE	0	-0.017	-0.009	11.534	-1.212	-1.212	0.000	0.000	0.000	0.000
42	A	189	LYS	1	0.817	0.893	15.321	-15.716	-15.716	0.000	0.000	0.000	0.000
43	A	190	GLN	0	0.000	-0.007	17.090	-1.484	-1.484	0.000	0.000	0.000	0.000
44	A	191	MET	0	0.013	0.019	18.625	-1.086	-1.086	0.000	0.000	0.000	0.000
45	A	192	LEU	0	-0.034	-0.018	17.991	-0.729	-0.729	0.000	0.000	0.000	0.000
46	A	193	LEU	0	0.008	0.001	21.334	-0.709	-0.709	0.000	0.000	0.000	0.000
47	A	194	PHE	0	0.021	0.013	23.573	-0.648	-0.648	0.000	0.000	0.000	0.000
48	A	195	LEU	0	-0.022	-0.021	21.775	-0.493	-0.493	0.000	0.000	0.000	0.000
49	A	196	LYS	1	0.876	0.933	25.465	-11.571	-11.571	0.000	0.000	0.000	0.000
50	A	197	ASP	-1	-0.856	-0.909	27.371	9.365	9.365	0.000	0.000	0.000	0.000
51	A	198	VAL	0	-0.065	-0.026	28.126	-0.473	-0.473	0.000	0.000	0.000	0.000
52	A	199	GLY	0	0.006	-0.001	30.230	-0.276	-0.276	0.000	0.000	0.000	0.000
53	A	200	ILE	0	-0.085	-0.038	25.850	-0.172	-0.172	0.000	0.000	0.000	0.000
54	A	201	GLU	-1	-0.797	-0.887	27.410	9.908	9.908	0.000	0.000	0.000	0.000
55	A	202	ASP	-1	-0.781	-0.897	25.273	11.835	11.835	0.000	0.000	0.000	0.000
56	A	203	ASN	0	-0.053	-0.027	25.173	0.414	0.414	0.000	0.000	0.000	0.000
57	A	204	GLN	0	-0.087	-0.063	27.093	-0.043	-0.043	0.000	0.000	0.000	0.000
58	A	205	LEU	0	0.003	0.009	21.899	0.273	0.273	0.000	0.000	0.000	0.000
59	A	206	GLY	0	0.088	0.060	21.070	0.448	0.448	0.000	0.000	0.000	0.000
60	A	207	ALA	0	-0.006	0.004	22.024	0.388	0.388	0.000	0.000	0.000	0.000
61	A	208	PHE	0	-0.008	-0.013	22.640	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	209	LEU	0	0.026	0.004	17.993	0.056	0.056	0.000	0.000	0.000	0.000
63	A	210	THR	0	-0.030	-0.015	19.923	0.719	0.719	0.000	0.000	0.000	0.000
64	A	211	LYS	1	0.865	0.941	21.067	-11.866	-11.866	0.000	0.000	0.000	0.000
65	A	212	ASN	0	-0.095	-0.076	22.188	0.365	0.365	0.000	0.000	0.000	0.000
66	A	213	HIS	0	0.073	0.022	17.110	0.876	0.876	0.000	0.000	0.000	0.000
67	A	214	ALA	0	0.020	0.015	17.200	0.844	0.844	0.000	0.000	0.000	0.000
68	A	215	ILE	0	-0.012	-0.002	19.169	-0.017	-0.017	0.000	0.000	0.000	0.000
69	A	216	PHE	0	0.029	-0.001	14.970	-0.317	-0.317	0.000	0.000	0.000	0.000
70	A	217	SER	0	-0.010	0.002	16.401	0.974	0.974	0.000	0.000	0.000	0.000
71	A	218	GLU	-1	-0.840	-0.893	18.081	12.291	12.291	0.000	0.000	0.000	0.000
72	A	219	ASP	-1	-0.776	-0.872	20.861	12.651	12.651	0.000	0.000	0.000	0.000
73	A	220	LEU	0	0.059	0.018	21.643	-0.555	-0.555	0.000	0.000	0.000	0.000
74	A	221	GLU	-1	-0.776	-0.873	23.672	10.912	10.912	0.000	0.000	0.000	0.000
75	A	222	ASN	0	-0.010	-0.005	26.155	-0.776	-0.776	0.000	0.000	0.000	0.000
76	A	223	LEU	0	-0.039	-0.010	22.742	-0.483	-0.483	0.000	0.000	0.000	0.000
77	A	224	LYS	1	0.852	0.904	26.485	-11.732	-11.732	0.000	0.000	0.000	0.000
78	A	225	THR	0	-0.016	-0.017	29.485	-0.516	-0.516	0.000	0.000	0.000	0.000
79	A	226	ARG	1	0.712	0.830	26.172	-11.975	-11.975	0.000	0.000	0.000	0.000
80	A	227	VAL	0	0.007	0.006	30.221	-0.287	-0.287	0.000	0.000	0.000	0.000
81	A	228	ALA	0	0.023	0.011	32.911	-0.321	-0.321	0.000	0.000	0.000	0.000
82	A	229	TYR	0	-0.021	-0.039	35.181	-0.280	-0.280	0.000	0.000	0.000	0.000
83	A	230	LEU	0	0.004	0.011	33.818	-0.314	-0.314	0.000	0.000	0.000	0.000
84	A	231	HIS	0	-0.022	-0.029	36.034	-0.072	-0.072	0.000	0.000	0.000	0.000
85	A	232	SER	0	-0.031	-0.015	39.240	-0.272	-0.272	0.000	0.000	0.000	0.000
86	A	233	LYS	1	0.787	0.885	40.384	-7.750	-7.750	0.000	0.000	0.000	0.000
87	A	234	ASN	0	-0.051	-0.034	42.334	-0.216	-0.216	0.000	0.000	0.000	0.000
88	A	235	PHE	0	-0.049	-0.009	39.020	-0.143	-0.143	0.000	0.000	0.000	0.000
89	A	236	SER	0	0.035	-0.011	39.706	0.159	0.159	0.000	0.000	0.000	0.000
90	A	237	LYS	1	0.886	0.901	32.813	-9.209	-9.209	0.000	0.000	0.000	0.000
91	A	238	ALA	0	0.016	0.026	36.346	0.216	0.216	0.000	0.000	0.000	0.000
92	A	239	ASP	-1	-0.851	-0.895	37.743	7.767	7.767	0.000	0.000	0.000	0.000
93	A	240	VAL	0	0.021	-0.010	33.186	0.163	0.163	0.000	0.000	0.000	0.000
94	A	241	ALA	0	0.077	0.066	32.854	0.277	0.277	0.000	0.000	0.000	0.000
95	A	242	GLN	0	-0.088	-0.048	32.983	0.302	0.302	0.000	0.000	0.000	0.000
96	A	243	MET	0	-0.077	-0.054	34.487	0.113	0.113	0.000	0.000	0.000	0.000
97	A	244	VAL	0	0.035	0.012	28.485	0.157	0.157	0.000	0.000	0.000	0.000
98	A	245	ARG	1	0.987	1.008	29.529	-9.033	-9.033	0.000	0.000	0.000	0.000
99	A	246	LYS	1	0.821	0.904	30.621	-8.379	-8.379	0.000	0.000	0.000	0.000
100	A	247	ALA	0	-0.075	-0.036	30.992	-0.064	-0.064	0.000	0.000	0.000	0.000
101	A	248	PRO	0	0.059	0.032	25.808	-0.009	-0.009	0.000	0.000	0.000	0.000
102	A	249	PHE	0	-0.006	0.011	22.721	0.052	0.052	0.000	0.000	0.000	0.000
103	A	250	LEU	0	-0.029	-0.013	27.144	-0.072	-0.072	0.000	0.000	0.000	0.000
104	A	251	LEU	0	0.026	0.013	26.972	-0.225	-0.225	0.000	0.000	0.000	0.000
105	A	252	ASN	0	0.037	0.024	22.745	-0.042	-0.042	0.000	0.000	0.000	0.000
106	A	253	PHE	0	-0.095	-0.041	26.779	-0.102	-0.102	0.000	0.000	0.000	0.000
107	A	254	SER	0	0.088	0.037	30.359	-0.030	-0.030	0.000	0.000	0.000	0.000
108	A	255	VAL	0	0.079	0.021	31.876	-0.169	-0.169	0.000	0.000	0.000	0.000
109	A	256	GLU	-1	-0.890	-0.932	35.153	8.615	8.615	0.000	0.000	0.000	0.000
110	A	257	ARG	1	0.941	0.981	28.974	-10.615	-10.615	0.000	0.000	0.000	0.000
111	A	258	LEU	0	-0.019	-0.004	32.915	-0.151	-0.151	0.000	0.000	0.000	0.000
112	A	259	ASP	-1	-0.757	-0.835	36.390	7.432	7.432	0.000	0.000	0.000	0.000
113	A	260	ASN	0	-0.001	-0.013	38.852	-0.352	-0.352	0.000	0.000	0.000	0.000
114	A	261	ARG	1	0.792	0.888	34.679	-9.255	-9.255	0.000	0.000	0.000	0.000
115	A	262	LEU	0	-0.012	-0.008	39.579	-0.172	-0.172	0.000	0.000	0.000	0.000
116	A	263	GLY	0	0.026	0.011	41.866	-0.202	-0.202	0.000	0.000	0.000	0.000
117	A	264	PHE	0	0.014	0.001	41.998	-0.154	-0.154	0.000	0.000	0.000	0.000
118	A	265	PHE	0	-0.006	-0.016	39.242	-0.165	-0.165	0.000	0.000	0.000	0.000
119	A	266	GLN	0	-0.012	-0.008	44.620	-0.093	-0.093	0.000	0.000	0.000	0.000
120	A	267	LYS	1	0.912	0.963	47.240	-6.367	-6.367	0.000	0.000	0.000	0.000
121	A	268	GLU	-1	-0.885	-0.959	46.204	6.708	6.708	0.000	0.000	0.000	0.000
122	A	269	LEU	0	-0.029	-0.029	45.658	-0.078	-0.078	0.000	0.000	0.000	0.000
123	A	270	GLU	-1	-0.851	-0.905	49.787	5.845	5.845	0.000	0.000	0.000	0.000
124	A	271	LEU	0	-0.010	0.010	48.452	-0.131	-0.131	0.000	0.000	0.000	0.000
125	A	272	SER	0	-0.007	-0.004	51.917	-0.019	-0.019	0.000	0.000	0.000	0.000
126	A	273	VAL	0	0.110	0.040	48.324	0.084	0.084	0.000	0.000	0.000	0.000
127	A	274	LYS	1	0.818	0.900	47.783	-6.510	-6.510	0.000	0.000	0.000	0.000
128	A	275	LYS	1	0.996	0.989	47.734	-5.860	-5.860	0.000	0.000	0.000	0.000
129	A	276	THR	0	-0.015	-0.012	45.083	0.082	0.082	0.000	0.000	0.000	0.000
130	A	277	ARG	1	0.922	0.971	43.198	-6.929	-6.929	0.000	0.000	0.000	0.000
131	A	278	ASP	-1	-0.785	-0.883	43.119	6.954	6.954	0.000	0.000	0.000	0.000
132	A	279	LEU	0	-0.026	-0.006	43.676	0.126	0.126	0.000	0.000	0.000	0.000
133	A	280	VAL	0	-0.013	-0.009	39.325	0.149	0.149	0.000	0.000	0.000	0.000
134	A	281	VAL	0	0.083	0.051	38.993	0.267	0.267	0.000	0.000	0.000	0.000
135	A	282	ARG	1	0.878	0.943	39.893	-6.853	-6.853	0.000	0.000	0.000	0.000
136	A	283	LEU	0	-0.086	-0.054	37.885	0.150	0.150	0.000	0.000	0.000	0.000
137	A	284	PRO	0	0.078	0.053	34.964	0.005	0.005	0.000	0.000	0.000	0.000
138	A	285	ARG	1	0.932	0.958	33.823	-8.664	-8.664	0.000	0.000	0.000	0.000
139	A	286	LEU	0	-0.075	-0.030	34.908	0.092	0.092	0.000	0.000	0.000	0.000
140	A	287	LEU	0	0.053	0.024	35.443	-0.049	-0.049	0.000	0.000	0.000	0.000
141	A	288	THR	0	-0.003	0.017	30.830	0.100	0.100	0.000	0.000	0.000	0.000
142	A	289	GLY	0	-0.027	0.005	31.978	0.262	0.262	0.000	0.000	0.000	0.000
143	A	290	SER	0	0.012	-0.024	34.094	-0.069	-0.069	0.000	0.000	0.000	0.000
144	A	291	LEU	0	0.023	0.007	36.026	-0.091	-0.091	0.000	0.000	0.000	0.000
145	A	292	GLU	-1	-0.887	-0.919	37.800	8.213	8.213	0.000	0.000	0.000	0.000
146	A	293	PRO	0	0.074	0.024	38.651	-0.197	-0.197	0.000	0.000	0.000	0.000
147	A	294	VAL	0	-0.017	0.007	41.080	-0.165	-0.165	0.000	0.000	0.000	0.000
148	A	295	LYS	1	0.945	0.988	41.332	-7.860	-7.860	0.000	0.000	0.000	0.000
149	A	296	GLU	-1	-0.990	-0.990	42.766	7.308	7.308	0.000	0.000	0.000	0.000
150	A	297	ASN	0	-0.017	-0.024	44.054	-0.291	-0.291	0.000	0.000	0.000	0.000
151	A	298	MET	0	-0.018	-0.004	47.409	-0.147	-0.147	0.000	0.000	0.000	0.000
152	A	299	LYS	1	0.923	0.976	47.804	-6.840	-6.840	0.000	0.000	0.000	0.000
153	A	300	VAL	0	0.024	0.016	48.413	-0.138	-0.138	0.000	0.000	0.000	0.000
154	A	301	TYR	0	-0.010	-0.037	47.594	-0.170	-0.170	0.000	0.000	0.000	0.000
155	A	302	ARG	1	0.965	0.988	53.143	-5.908	-5.908	0.000	0.000	0.000	0.000
156	A	303	LEU	0	-0.066	-0.040	54.025	-0.122	-0.122	0.000	0.000	0.000	0.000
157	A	304	GLU	-1	-0.790	-0.866	51.613	6.281	6.281	0.000	0.000	0.000	0.000
158	A	305	LEU	0	-0.023	0.001	52.074	-0.045	-0.045	0.000	0.000	0.000	0.000
159	A	306	GLY	0	0.039	0.046	56.403	-0.080	-0.080	0.000	0.000	0.000	0.000
160	A	307	PHE	0	-0.077	-0.042	55.346	-0.100	-0.100	0.000	0.000	0.000	0.000
161	A	308	LYS	1	0.894	0.915	57.761	-5.174	-5.174	0.000	0.000	0.000	0.000
162	A	309	HIS	0	-0.006	-0.022	53.011	0.067	0.067	0.000	0.000	0.000	0.000
163	A	310	ASN	0	0.010	-0.005	55.458	0.032	0.032	0.000	0.000	0.000	0.000
164	A	311	GLU	-1	-0.800	-0.887	56.840	5.395	5.395	0.000	0.000	0.000	0.000
165	A	312	ILE	0	0.032	0.015	51.415	0.079	0.079	0.000	0.000	0.000	0.000
166	A	313	GLN	0	0.009	0.005	52.195	0.005	0.005	0.000	0.000	0.000	0.000
167	A	314	HIS	0	-0.018	0.005	52.547	0.051	0.051	0.000	0.000	0.000	0.000
168	A	315	MET	0	-0.026	0.015	51.895	0.050	0.050	0.000	0.000	0.000	0.000
169	A	316	ILE	0	0.016	0.001	47.736	0.122	0.122	0.000	0.000	0.000	0.000
170	A	317	THR	0	-0.034	-0.036	47.521	0.138	0.138	0.000	0.000	0.000	0.000
171	A	318	ARG	1	0.857	0.946	48.400	-5.842	-5.842	0.000	0.000	0.000	0.000
172	A	319	ILE	0	-0.012	-0.002	45.771	0.156	0.156	0.000	0.000	0.000	0.000
173	A	320	PRO	0	0.082	0.036	42.756	0.029	0.029	0.000	0.000	0.000	0.000
174	A	321	LYS	1	0.871	0.923	40.695	-7.640	-7.640	0.000	0.000	0.000	0.000
175	A	322	MET	0	0.000	0.010	42.839	0.080	0.080	0.000	0.000	0.000	0.000
176	A	323	LEU	0	0.056	0.041	43.274	-0.068	-0.068	0.000	0.000	0.000	0.000
177	A	324	THR	0	-0.033	-0.012	39.199	0.163	0.163	0.000	0.000	0.000	0.000
178	A	325	ALA	0	-0.008	0.017	40.451	0.203	0.203	0.000	0.000	0.000	0.000
179	A	326	ASN	0	0.035	0.006	40.974	-0.198	-0.198	0.000	0.000	0.000	0.000
180	A	327	LYS	1	0.957	0.951	43.102	-6.652	-6.652	0.000	0.000	0.000	0.000
181	A	328	MET	0	0.016	0.038	45.718	-0.150	-0.150	0.000	0.000	0.000	0.000
182	A	329	LYS	1	1.013	1.006	42.851	-7.621	-7.621	0.000	0.000	0.000	0.000
183	A	330	LEU	0	-0.041	0.001	46.454	-0.126	-0.126	0.000	0.000	0.000	0.000
184	A	331	THR	0	0.009	-0.011	49.203	-0.170	-0.170	0.000	0.000	0.000	0.000
185	A	332	GLU	-1	-0.896	-0.954	48.591	6.567	6.567	0.000	0.000	0.000	0.000
186	A	333	THR	0	-0.050	-0.045	49.998	-0.105	-0.105	0.000	0.000	0.000	0.000
187	A	334	PHE	0	-0.014	-0.017	52.691	-0.119	-0.119	0.000	0.000	0.000	0.000
188	A	335	ASP	-1	-0.852	-0.904	55.115	5.509	5.509	0.000	0.000	0.000	0.000
189	A	336	PHE	0	0.037	0.016	55.714	-0.106	-0.106	0.000	0.000	0.000	0.000
190	A	337	VAL	0	0.012	-0.018	55.460	-0.091	-0.091	0.000	0.000	0.000	0.000
191	A	338	HIS	0	-0.049	-0.041	58.301	-0.131	-0.131	0.000	0.000	0.000	0.000
192	A	339	ASN	0	-0.018	-0.019	60.110	-0.160	-0.160	0.000	0.000	0.000	0.000
193	A	340	VAL	0	-0.006	0.004	59.694	-0.085	-0.085	0.000	0.000	0.000	0.000
194	A	341	MET	0	-0.068	-0.010	58.761	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	342	SER	0	-0.006	-0.004	62.466	-0.088	-0.088	0.000	0.000	0.000	0.000
196	A	343	ILE	0	0.007	0.024	60.289	-0.068	-0.068	0.000	0.000	0.000	0.000
197	A	344	PRO	0	0.021	0.017	62.410	0.061	0.061	0.000	0.000	0.000	0.000
198	A	345	HIS	1	0.872	0.904	59.313	-5.353	-5.353	0.000	0.000	0.000	0.000
199	A	346	HIS	0	0.052	0.019	60.348	0.147	0.147	0.000	0.000	0.000	0.000
200	A	347	ILE	0	-0.012	-0.002	61.509	0.017	0.017	0.000	0.000	0.000	0.000
201	A	348	ILE	0	0.051	0.026	56.059	0.090	0.090	0.000	0.000	0.000	0.000
202	A	349	VAL	0	-0.016	-0.019	56.634	0.113	0.113	0.000	0.000	0.000	0.000
203	A	350	LYS	1	0.906	0.954	56.683	-5.072	-5.072	0.000	0.000	0.000	0.000
204	A	351	PHE	0	0.003	0.012	55.760	0.021	0.021	0.000	0.000	0.000	0.000
205	A	352	PRO	0	0.042	0.020	51.153	0.064	0.064	0.000	0.000	0.000	0.000
206	A	353	GLN	0	0.047	0.002	49.929	0.156	0.156	0.000	0.000	0.000	0.000
207	A	354	VAL	0	0.040	0.038	50.238	0.121	0.121	0.000	0.000	0.000	0.000
208	A	355	PHE	0	0.014	0.000	48.786	0.066	0.066	0.000	0.000	0.000	0.000
209	A	356	ASN	0	-0.054	-0.012	44.884	0.361	0.361	0.000	0.000	0.000	0.000
210	A	357	THR	0	-0.017	-0.010	46.190	0.122	0.122	0.000	0.000	0.000	0.000
211	A	358	ARG	1	0.908	0.946	42.209	-7.486	-7.486	0.000	0.000	0.000	0.000
212	A	359	LEU	0	0.041	0.021	47.297	-0.069	-0.069	0.000	0.000	0.000	0.000
213	A	360	PHE	0	0.010	0.005	47.186	-0.042	-0.042	0.000	0.000	0.000	0.000
214	A	361	LYS	1	0.936	0.994	50.678	-6.441	-6.441	0.000	0.000	0.000	0.000
215	A	362	VAL	0	-0.015	-0.015	52.323	-0.117	-0.117	0.000	0.000	0.000	0.000
216	A	363	LYS	1	0.928	0.962	53.102	-6.209	-6.209	0.000	0.000	0.000	0.000
217	A	364	GLU	-1	-0.858	-0.937	53.117	6.127	6.127	0.000	0.000	0.000	0.000
218	A	365	ARG	1	0.758	0.863	55.017	-6.036	-6.036	0.000	0.000	0.000	0.000
219	A	366	HIS	0	0.029	0.029	58.516	-0.095	-0.095	0.000	0.000	0.000	0.000
220	A	367	LEU	0	0.018	0.016	58.656	-0.113	-0.113	0.000	0.000	0.000	0.000
221	A	368	PHE	0	0.051	0.027	60.969	-0.092	-0.092	0.000	0.000	0.000	0.000
222	A	369	LEU	0	0.003	-0.009	62.233	-0.091	-0.091	0.000	0.000	0.000	0.000
223	A	370	THR	0	-0.073	-0.047	64.125	-0.112	-0.112	0.000	0.000	0.000	0.000
224	A	371	TYR	0	-0.039	-0.014	65.526	-0.095	-0.095	0.000	0.000	0.000	0.000
225	A	372	LEU	0	-0.009	0.006	65.498	-0.071	-0.071	0.000	0.000	0.000	0.000
226	A	373	GLY	0	-0.012	0.010	68.797	-0.063	-0.063	0.000	0.000	0.000	0.000
227	A	374	ARG	1	0.876	0.922	67.017	-4.761	-4.761	0.000	0.000	0.000	0.000
228	A	375	ALA	0	0.011	0.021	65.295	0.054	0.054	0.000	0.000	0.000	0.000
229	A	376	GLN	0	-0.005	0.000	66.257	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	377	TYR	0	-0.003	-0.036	62.641	0.040	0.040	0.000	0.000	0.000	0.000
231	A	378	ASP	-1	-0.826	-0.907	65.497	4.683	4.683	0.000	0.000	0.000	0.000
232	A	379	PRO	0	-0.046	-0.036	66.456	-0.032	-0.032	0.000	0.000	0.000	0.000
233	A	380	ALA	0	-0.041	-0.013	68.808	-0.044	-0.044	0.000	0.000	0.000	0.000
234	A	381	LYS	1	0.884	0.943	71.560	-4.584	-4.584	0.000	0.000	0.000	0.000
235	A	382	PRO	0	0.032	0.019	71.673	0.066	0.066	0.000	0.000	0.000	0.000
236	A	383	ASN	0	-0.008	-0.028	70.283	0.016	0.016	0.000	0.000	0.000	0.000
237	A	384	TYR	0	0.000	0.032	63.820	0.098	0.098	0.000	0.000	0.000	0.000
238	A	385	ILE	0	-0.007	0.005	61.975	0.055	0.055	0.000	0.000	0.000	0.000
239	A	386	SER	0	-0.003	-0.027	60.933	-0.007	-0.007	0.000	0.000	0.000	0.000
240	A	387	LEU	0	0.043	0.004	56.871	0.059	0.059	0.000	0.000	0.000	0.000
241	A	388	ASP	-1	-0.851	-0.896	55.733	5.671	5.671	0.000	0.000	0.000	0.000
242	A	389	LYS	1	0.893	0.948	56.056	-5.032	-5.032	0.000	0.000	0.000	0.000
243	A	390	LEU	0	0.024	0.026	57.715	0.054	0.054	0.000	0.000	0.000	0.000
244	A	391	VAL	0	-0.033	-0.009	52.574	0.064	0.064	0.000	0.000	0.000	0.000
245	A	392	SER	0	-0.068	-0.053	52.153	0.167	0.167	0.000	0.000	0.000	0.000
246	A	393	ILE	0	-0.028	0.010	52.601	0.106	0.106	0.000	0.000	0.000	0.000
247	A	394	PRO	0	0.067	0.023	52.758	0.040	0.040	0.000	0.000	0.000	0.000
248	A	395	ASP	-1	-0.762	-0.896	53.122	6.023	6.023	0.000	0.000	0.000	0.000
249	A	396	GLU	-1	-0.844	-0.915	54.365	5.938	5.938	0.000	0.000	0.000	0.000
250	A	397	ILE	0	0.020	0.004	57.272	-0.106	-0.106	0.000	0.000	0.000	0.000
251	A	398	PHE	0	-0.002	-0.005	58.068	-0.094	-0.094	0.000	0.000	0.000	0.000
252	A	399	CYS	0	-0.046	-0.001	59.152	-0.081	-0.081	0.000	0.000	0.000	0.000
253	A	400	GLU	-1	-0.794	-0.914	61.895	5.068	5.068	0.000	0.000	0.000	0.000
254	A	401	GLU	-1	-0.888	-0.954	63.069	4.859	4.859	0.000	0.000	0.000	0.000
255	A	402	ILE	0	-0.105	-0.042	60.925	-0.046	-0.046	0.000	0.000	0.000	0.000
256	A	403	ALA	0	0.005	-0.009	63.214	-0.078	-0.078	0.000	0.000	0.000	0.000
257	A	404	LYS	1	0.749	0.895	65.120	-4.972	-4.972	0.000	0.000	0.000	0.000
258	A	405	ALA	0	0.013	0.008	65.716	-0.086	-0.086	0.000	0.000	0.000	0.000
259	A	406	SER	0	0.033	-0.002	64.563	0.107	0.107	0.000	0.000	0.000	0.000
260	A	407	VAL	0	0.046	-0.002	57.837	0.039	0.039	0.000	0.000	0.000	0.000
261	A	408	GLN	0	0.027	0.021	60.204	0.016	0.016	0.000	0.000	0.000	0.000
262	A	409	ASP	-1	-0.812	-0.875	62.001	4.970	4.970	0.000	0.000	0.000	0.000
263	A	410	PHE	0	-0.006	0.001	56.235	0.007	0.007	0.000	0.000	0.000	0.000
264	A	411	GLU	-1	-0.847	-0.914	56.358	5.898	5.898	0.000	0.000	0.000	0.000
265	A	412	LYS	1	0.799	0.877	59.100	-4.986	-4.986	0.000	0.000	0.000	0.000
266	A	413	PHE	0	0.033	0.022	60.583	0.009	0.009	0.000	0.000	0.000	0.000
267	A	414	LEU	0	0.007	0.009	55.176	0.020	0.020	0.000	0.000	0.000	0.000
268	A	415	LYS	1	0.785	0.880	56.279	-5.741	-5.741	0.000	0.000	0.000	0.000
269	A	416	THR	0	-0.074	-0.035	58.689	-0.059	-0.059	0.000	0.000	0.000	0.000
270	A	417	LEU	0	-0.063	-0.015	56.795	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)