FMO DATABASE

FMODB ID: 4L7ZN

Calculation Name: 3NWC-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3NWC

Chain ID: A

ChEMBL ID:

UniProt ID: Q8TZY2

Base Structure: X-ray

Registration Date: 2025-07-10

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	345
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1769103.032196
FMO2-HF: Nuclear repulsion	1699700.577137
FMO2-HF: Total energy	-69402.455059
FMO2-MP2: Total energy	-69606.859237

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:487:MET)

Summations of interaction energy for fragment #1(A:487:MET)

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.
1.134	-0.484	3.887	2.802	-5.07	-0.005

Interaction energy analysis for fragmet #1(A:487:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.049 / q_NPA : 0.022

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].
4	A	488	GLU	-1	-1.047	-0.877	4.621	-1.688	-1.363	-0.001	-0.110	-0.214	0.000
5	A	489	LEU	0	0.010	-0.119	3.660	-0.801	1.389	-0.009	-1.299	-0.882	0.004
6	A	489	LEU	0	-0.075	0.097	5.716	0.278	0.278	0.000	0.000	0.000	0.000
7	A	490	GLU	0	0.206	-0.050	4.496	-1.083	-1.118	-0.002	-0.018	0.055	0.000
8	A	490	GLU	-1	-0.912	-0.796	8.432	-0.800	-0.800	0.000	0.000	0.000	0.000
9	A	491	SER	0	-0.061	-0.115	7.112	0.484	0.484	0.000	0.000	0.000	0.000
10	A	491	SER	0	-0.063	0.042	7.290	-0.046	-0.046	0.000	0.000	0.000	0.000
11	A	492	SER	0	0.056	-0.101	3.306	3.255	1.945	-0.019	1.454	-0.125	0.000
12	A	492	SER	0	-0.009	0.041	2.579	5.278	-1.322	1.070	5.758	-0.228	0.009
13	A	493	GLU	0	0.097	-0.098	4.049	1.118	1.344	0.039	0.014	-0.278	0.000
14	A	493	GLU	-1	-0.996	-0.837	2.432	-2.755	-2.295	0.469	-0.160	-0.768	0.001
15	A	494	ARG	0	0.038	-0.085	4.614	0.929	1.048	-0.001	-0.009	-0.108	0.000
16	A	494	ARG	1	0.704	0.933	8.787	0.673	0.673	0.000	0.000	0.000	0.000
17	A	495	GLU	0	0.020	-0.117	7.203	0.348	0.348	0.000	0.000	0.000	0.000
18	A	495	GLU	-1	-0.760	-0.740	6.744	-0.297	-0.297	0.000	0.000	0.000	0.000
19	A	496	LEU	0	0.113	-0.075	5.884	-0.316	-0.290	-0.002	0.000	-0.024	0.000
20	A	496	LEU	0	-0.078	0.118	4.874	0.218	0.324	-0.001	-0.020	-0.085	0.000
21	A	497	ILE	0	0.134	-0.074	7.092	0.026	0.026	0.000	0.000	0.000	0.000
22	A	497	ILE	0	-0.112	0.083	7.161	-0.083	-0.083	0.000	0.000	0.000	0.000
23	A	498	ALA	0	0.087	-0.116	9.533	-0.037	-0.037	0.000	0.000	0.000	0.000
24	A	498	ALA	0	-0.103	0.097	11.273	-0.037	-0.037	0.000	0.000	0.000	0.000
25	A	499	ALA	0	0.056	-0.125	10.543	-0.100	-0.100	0.000	0.000	0.000	0.000
26	A	499	ALA	0	-0.066	0.114	10.232	0.006	0.006	0.000	0.000	0.000	0.000
27	A	500	GLU	0	0.054	-0.124	11.134	-0.136	-0.136	0.000	0.000	0.000	0.000
28	A	500	GLU	-1	-0.974	-0.837	9.565	1.832	1.832	0.000	0.000	0.000	0.000
29	A	501	ALA	0	0.108	-0.084	12.888	-0.061	-0.061	0.000	0.000	0.000	0.000
30	A	501	ALA	0	-0.082	0.097	14.477	-0.017	-0.017	0.000	0.000	0.000	0.000
31	A	502	GLN	0	0.010	-0.133	14.877	-0.049	-0.049	0.000	0.000	0.000	0.000
32	A	502	GLN	0	-0.091	0.088	15.175	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	503	ARG	0	0.105	-0.084	15.848	-0.083	-0.083	0.000	0.000	0.000	0.000
34	A	503	ARG	1	0.706	0.967	14.316	-0.647	-0.647	0.000	0.000	0.000	0.000
35	A	504	GLU	0	0.072	-0.095	17.278	-0.041	-0.041	0.000	0.000	0.000	0.000
36	A	504	GLU	-1	-0.917	-0.793	18.006	0.421	0.421	0.000	0.000	0.000	0.000
37	A	505	VAL	0	-0.054	-0.134	19.284	-0.022	-0.022	0.000	0.000	0.000	0.000
38	A	505	VAL	0	-0.098	0.082	19.436	-0.010	-0.010	0.000	0.000	0.000	0.000
39	A	506	ARG	0	0.014	-0.083	20.898	-0.041	-0.041	0.000	0.000	0.000	0.000
40	A	506	ARG	1	0.720	0.941	18.670	-0.186	-0.186	0.000	0.000	0.000	0.000
41	A	507	GLY	0	0.096	-0.061	22.446	0.016	0.016	0.000	0.000	0.000	0.000
42	A	508	ASN	0	0.136	0.002	23.495	-0.020	-0.020	0.000	0.000	0.000	0.000
43	A	508	ASN	0	-0.181	0.043	27.317	0.000	0.000	0.000	0.000	0.000	0.000
44	A	509	ARG	0	0.114	-0.065	25.362	0.011	0.011	0.000	0.000	0.000	0.000
45	A	509	ARG	1	0.781	1.012	22.042	-0.290	-0.290	0.000	0.000	0.000	0.000
46	A	510	ALA	0	0.114	-0.126	26.171	0.003	0.003	0.000	0.000	0.000	0.000
47	A	510	ALA	0	-0.063	0.108	30.029	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	511	ALA	0	0.056	-0.111	26.732	-0.023	-0.023	0.000	0.000	0.000	0.000
49	A	511	ALA	0	-0.016	0.141	26.020	0.005	0.005	0.000	0.000	0.000	0.000
50	A	512	GLU	0	0.010	-0.125	27.881	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	512	GLU	-1	-0.871	-0.798	25.689	0.290	0.290	0.000	0.000	0.000	0.000
52	A	513	GLU	0	0.067	-0.095	28.848	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	513	GLU	-1	-0.848	-0.753	32.175	0.137	0.137	0.000	0.000	0.000	0.000
54	A	514	LEU	0	0.104	-0.093	31.519	-0.014	-0.014	0.000	0.000	0.000	0.000
55	A	514	LEU	0	-0.094	0.106	30.785	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	515	LYS	0	0.063	-0.090	30.515	-0.012	-0.012	0.000	0.000	0.000	0.000
57	A	515	LYS	1	0.741	0.981	25.099	-0.298	-0.298	0.000	0.000	0.000	0.000
58	A	516	ARG	0	0.004	-0.140	31.809	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	516	ARG	1	0.866	1.077	33.052	-0.153	-0.153	0.000	0.000	0.000	0.000
60	A	517	SER	0	0.004	-0.116	35.066	-0.010	-0.010	0.000	0.000	0.000	0.000
61	A	517	SER	0	-0.044	0.050	35.110	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	518	GLY	0	-0.018	-0.085	36.864	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	519	ILE	0	0.028	-0.038	37.083	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	519	ILE	0	-0.110	0.114	36.105	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	520	GLY	0	0.002	-0.100	35.398	0.010	0.010	0.000	0.000	0.000	0.000
66	A	521	GLY	0	0.019	-0.009	34.632	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	522	ILE	0	0.093	-0.004	31.388	0.003	0.003	0.000	0.000	0.000	0.000
68	A	522	ILE	0	-0.077	0.095	29.725	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	523	TYR	0	-0.018	-0.120	28.016	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	523	TYR	0	-0.120	0.052	27.260	0.000	0.000	0.000	0.000	0.000	0.000
71	A	524	GLY	0	0.078	-0.075	24.952	0.009	0.009	0.000	0.000	0.000	0.000
72	A	525	THR	0	0.007	-0.014	22.397	-0.028	-0.028	0.000	0.000	0.000	0.000
73	A	525	THR	0	-0.046	0.051	21.620	0.017	0.017	0.000	0.000	0.000	0.000
74	A	526	LEU	0	0.039	-0.093	20.664	0.007	0.007	0.000	0.000	0.000	0.000
75	A	526	LEU	0	-0.084	0.083	19.768	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	527	ALA	0	0.130	-0.088	17.051	0.044	0.044	0.000	0.000	0.000	0.000
77	A	527	ALA	0	-0.088	0.103	17.221	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	528	GLU	0	0.011	-0.120	17.309	0.081	0.081	0.000	0.000	0.000	0.000
79	A	528	GLU	-1	-0.821	-0.748	20.891	0.340	0.340	0.000	0.000	0.000	0.000
80	A	529	LEU	0	-0.001	-0.081	19.821	0.000	0.000	0.000	0.000	0.000	0.000
81	A	529	LEU	0	-0.121	0.055	21.695	-0.015	-0.015	0.000	0.000	0.000	0.000
82	A	530	ILE	0	0.101	-0.080	17.038	-0.065	-0.065	0.000	0.000	0.000	0.000
83	A	530	ILE	0	-0.075	0.072	14.957	-0.012	-0.012	0.000	0.000	0.000	0.000
84	A	531	LYS	0	0.074	-0.068	13.813	0.066	0.066	0.000	0.000	0.000	0.000
85	A	531	LYS	1	0.749	0.986	13.052	-0.782	-0.782	0.000	0.000	0.000	0.000
86	A	532	VAL	0	0.080	-0.127	9.906	-0.261	-0.261	0.000	0.000	0.000	0.000
87	A	532	VAL	0	-0.053	0.124	8.159	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	533	LYS	0	0.047	-0.120	11.045	0.070	0.070	0.000	0.000	0.000	0.000
89	A	533	LYS	1	0.699	0.957	11.920	-0.551	-0.551	0.000	0.000	0.000	0.000
90	A	534	ASP	0	0.057	-0.096	8.197	-0.110	-0.110	0.000	0.000	0.000	0.000
91	A	534	ASP	-1	-0.943	-0.836	6.601	1.146	1.146	0.000	0.000	0.000	0.000
92	A	535	GLU	0	0.118	-0.132	4.112	-0.288	-0.215	-0.001	-0.017	-0.055	0.000
93	A	535	GLU	-1	-1.000	-0.823	2.234	-2.293	-0.289	2.152	-2.353	-1.803	-0.017
94	A	536	ALA	0	0.089	-0.106	2.851	2.812	3.627	0.199	-0.432	-0.582	-0.002
95	A	536	ALA	0	-0.061	0.120	4.786	-0.285	-0.267	-0.001	-0.014	-0.003	0.000
96	A	537	TYR	0	-0.003	-0.103	3.835	-0.831	-0.879	-0.002	0.025	0.024	0.000
97	A	537	TYR	0	-0.078	0.073	7.846	-0.174	-0.174	0.000	0.000	0.000	0.000
98	A	538	ALA	0	0.115	-0.103	5.028	-1.448	-1.448	0.000	0.000	0.000	0.000
99	A	538	ALA	0	-0.056	0.115	4.994	0.330	0.330	0.000	0.000	0.000	0.000
100	A	539	LEU	0	0.129	-0.115	5.084	-0.299	-0.311	-0.002	-0.005	0.018	0.000
101	A	539	LEU	0	-0.117	0.110	4.902	-0.086	-0.061	-0.001	-0.012	-0.012	0.000
102	A	540	ALA	0	0.114	-0.107	6.566	-0.278	-0.278	0.000	0.000	0.000	0.000
103	A	540	ALA	0	-0.073	0.119	8.589	-0.012	-0.012	0.000	0.000	0.000	0.000
104	A	541	ILE	0	0.019	-0.101	9.154	-0.252	-0.252	0.000	0.000	0.000	0.000
105	A	541	ILE	0	-0.086	0.097	10.128	-0.015	-0.015	0.000	0.000	0.000	0.000
106	A	542	GLU	0	0.135	-0.099	9.921	-0.219	-0.219	0.000	0.000	0.000	0.000
107	A	542	GLU	-1	-0.858	-0.743	9.727	0.842	0.842	0.000	0.000	0.000	0.000
108	A	543	VAL	0	0.025	-0.136	10.720	-0.116	-0.116	0.000	0.000	0.000	0.000
109	A	543	VAL	0	-0.095	0.117	10.355	-0.015	-0.015	0.000	0.000	0.000	0.000
110	A	544	ALA	0	0.110	-0.106	12.565	-0.102	-0.102	0.000	0.000	0.000	0.000
111	A	544	ALA	0	-0.087	0.098	13.937	0.001	0.001	0.000	0.000	0.000	0.000
112	A	545	LEU	0	-0.021	-0.130	14.491	-0.095	-0.095	0.000	0.000	0.000	0.000
113	A	545	LEU	0	-0.068	0.114	14.381	-0.016	-0.016	0.000	0.000	0.000	0.000
114	A	546	GLY	0	0.102	-0.052	15.246	-0.080	-0.080	0.000	0.000	0.000	0.000
115	A	547	ASN	0	0.130	0.027	16.817	0.049	0.049	0.000	0.000	0.000	0.000
116	A	547	ASN	0	-0.129	0.043	20.371	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	548	ARG	0	-0.052	-0.145	19.663	-0.019	-0.019	0.000	0.000	0.000	0.000
118	A	548	ARG	1	0.889	1.064	19.591	-0.234	-0.234	0.000	0.000	0.000	0.000
119	A	549	ALA	0	0.108	-0.095	17.342	-0.032	-0.032	0.000	0.000	0.000	0.000
120	A	549	ALA	0	0.012	0.149	16.557	0.016	0.016	0.000	0.000	0.000	0.000
121	A	550	ASP	0	0.038	-0.121	18.673	0.018	0.018	0.000	0.000	0.000	0.000
122	A	550	ASP	-1	-0.907	-0.813	19.873	0.386	0.386	0.000	0.000	0.000	0.000
123	A	551	ASN	0	0.018	-0.112	21.682	-0.035	-0.035	0.000	0.000	0.000	0.000
124	A	551	ASN	0	-0.070	0.079	23.503	-0.021	-0.021	0.000	0.000	0.000	0.000
125	A	552	VAL	0	0.091	-0.079	23.972	0.031	0.031	0.000	0.000	0.000	0.000
126	A	552	VAL	0	-0.109	0.094	26.212	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	553	VAL	0	0.048	-0.124	26.098	-0.027	-0.027	0.000	0.000	0.000	0.000
128	A	553	VAL	0	-0.010	0.136	24.727	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	554	VAL	0	0.044	-0.090	27.557	0.005	0.005	0.000	0.000	0.000	0.000
130	A	554	VAL	0	-0.097	0.064	30.694	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	555	GLU	0	0.163	-0.068	31.302	0.004	0.004	0.000	0.000	0.000	0.000
132	A	555	GLU	-1	-0.893	-0.752	33.283	0.175	0.175	0.000	0.000	0.000	0.000
133	A	556	ASP	0	0.010	-0.116	33.798	0.000	0.000	0.000	0.000	0.000	0.000
134	A	556	ASP	-1	-0.878	-0.829	37.353	0.129	0.129	0.000	0.000	0.000	0.000
135	A	557	GLU	0	0.130	-0.127	35.863	0.008	0.008	0.000	0.000	0.000	0.000
136	A	557	GLU	-1	-0.805	-0.745	37.571	0.116	0.116	0.000	0.000	0.000	0.000
137	A	558	LEU	0	0.008	-0.123	37.484	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	558	LEU	0	-0.036	0.121	40.636	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	559	VAL	0	0.043	-0.131	36.145	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	559	VAL	0	-0.081	0.124	34.483	0.001	0.001	0.000	0.000	0.000	0.000
141	A	560	ALA	0	0.159	-0.065	34.681	0.003	0.003	0.000	0.000	0.000	0.000
142	A	560	ALA	0	-0.082	0.096	34.309	0.000	0.000	0.000	0.000	0.000	0.000
143	A	561	GLU	0	0.064	-0.111	35.514	0.003	0.003	0.000	0.000	0.000	0.000
144	A	561	GLU	-1	-0.921	-0.798	39.579	0.099	0.099	0.000	0.000	0.000	0.000
145	A	562	LYS	0	0.054	-0.108	38.944	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	562	LYS	1	0.876	1.067	38.757	-0.121	-0.121	0.000	0.000	0.000	0.000
147	A	563	ALA	0	0.146	-0.085	34.699	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	563	ALA	0	-0.044	0.119	33.880	0.003	0.003	0.000	0.000	0.000	0.000
149	A	564	ILE	0	0.082	-0.098	35.882	0.003	0.003	0.000	0.000	0.000	0.000
150	A	564	ILE	0	-0.118	0.080	34.894	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	565	LYS	0	0.019	-0.116	36.714	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	565	LYS	1	0.742	0.988	41.011	-0.099	-0.099	0.000	0.000	0.000	0.000
153	A	566	TYR	0	0.122	-0.073	37.965	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	566	TYR	0	-0.104	0.069	35.781	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	567	LEU	0	0.012	-0.130	35.229	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	567	LEU	0	-0.083	0.103	32.224	0.001	0.001	0.000	0.000	0.000	0.000
157	A	568	LYS	0	0.111	-0.067	36.334	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	568	LYS	1	0.846	1.053	38.400	-0.101	-0.101	0.000	0.000	0.000	0.000
159	A	569	GLU	0	0.105	-0.108	39.319	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	569	GLU	-1	-0.945	-0.813	41.985	0.085	0.085	0.000	0.000	0.000	0.000
161	A	570	HIS	0	0.043	-0.075	38.371	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	570	HIS	1	0.761	0.961	37.714	-0.118	-0.118	0.000	0.000	0.000	0.000
163	A	571	LYS	0	0.020	-0.096	38.192	0.003	0.003	0.000	0.000	0.000	0.000
164	A	571	LYS	1	0.728	1.003	38.928	-0.091	-0.091	0.000	0.000	0.000	0.000
165	A	572	LEU	0	0.078	-0.100	34.275	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	572	LEU	0	-0.079	0.108	33.211	0.002	0.002	0.000	0.000	0.000	0.000
167	A	573	GLY	0	0.046	-0.082	32.530	0.012	0.012	0.000	0.000	0.000	0.000
168	A	574	ARG	0	0.040	-0.014	31.377	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	574	ARG	1	0.884	1.055	31.291	-0.124	-0.124	0.000	0.000	0.000	0.000
170	A	575	LEU	0	0.039	-0.087	28.436	0.007	0.007	0.000	0.000	0.000	0.000
171	A	575	LEU	0	-0.005	0.130	26.940	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	576	THR	0	0.015	-0.100	27.679	-0.019	-0.019	0.000	0.000	0.000	0.000
173	A	576	THR	0	-0.018	0.072	26.674	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	577	PHE	0	0.009	-0.075	27.748	0.021	0.021	0.000	0.000	0.000	0.000
175	A	577	PHE	0	-0.060	0.093	30.692	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	578	LEU	0	0.031	-0.111	27.717	-0.017	-0.017	0.000	0.000	0.000	0.000
177	A	578	LEU	0	-0.057	0.117	24.549	0.001	0.001	0.000	0.000	0.000	0.000
178	A	579	PRO	0	0.044	-0.111	29.185	0.007	0.007	0.000	0.000	0.000	0.000
179	A	580	LEU	0	0.092	0.010	30.634	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	580	LEU	0	-0.063	0.139	27.807	0.001	0.001	0.000	0.000	0.000	0.000
181	A	581	ASN	0	0.090	-0.042	31.505	0.000	0.000	0.000	0.000	0.000	0.000
182	A	581	ASN	0	-0.091	0.050	36.042	0.003	0.003	0.000	0.000	0.000	0.000
183	A	582	LYS	0	0.005	-0.152	33.711	-0.010	-0.010	0.000	0.000	0.000	0.000
184	A	582	LYS	1	0.771	1.004	34.669	-0.117	-0.117	0.000	0.000	0.000	0.000
185	A	583	ILE	0	0.039	-0.095	29.971	-0.015	-0.015	0.000	0.000	0.000	0.000
186	A	583	ILE	0	-0.081	0.133	28.089	0.000	0.000	0.000	0.000	0.000	0.000
187	A	584	LYS	0	0.080	-0.108	29.672	0.001	0.001	0.000	0.000	0.000	0.000
188	A	584	LYS	1	0.807	1.033	30.660	-0.127	-0.127	0.000	0.000	0.000	0.000
189	A	585	PRO	0	0.015	-0.103	26.517	0.006	0.006	0.000	0.000	0.000	0.000
190	A	586	LYS	0	0.046	0.012	25.214	-0.021	-0.021	0.000	0.000	0.000	0.000
191	A	586	LYS	1	0.796	1.024	23.867	-0.195	-0.195	0.000	0.000	0.000	0.000
192	A	587	HIS	0	0.056	-0.095	24.852	0.018	0.018	0.000	0.000	0.000	0.000
193	A	587	HIS	0	-0.075	0.079	26.752	0.002	0.002	0.000	0.000	0.000	0.000
194	A	588	VAL	0	0.110	-0.103	22.352	-0.014	-0.014	0.000	0.000	0.000	0.000
195	A	588	VAL	0	-0.076	0.137	20.210	0.000	0.000	0.000	0.000	0.000	0.000
196	A	589	ASP	0	0.032	-0.097	23.628	0.001	0.001	0.000	0.000	0.000	0.000
197	A	589	ASP	-1	-0.870	-0.774	26.376	0.092	0.092	0.000	0.000	0.000	0.000
198	A	590	SER	0	-0.048	-0.114	24.661	-0.012	-0.012	0.000	0.000	0.000	0.000
199	A	590	SER	0	0.006	0.074	23.963	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	591	SER	0	0.055	-0.072	22.877	0.019	0.019	0.000	0.000	0.000	0.000
201	A	591	SER	0	-0.046	0.079	23.787	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	592	VAL	0	0.008	-0.115	21.329	-0.013	-0.013	0.000	0.000	0.000	0.000
203	A	592	VAL	0	-0.065	0.099	19.630	0.000	0.000	0.000	0.000	0.000	0.000
204	A	593	GLY	0	0.053	-0.097	17.219	-0.029	-0.029	0.000	0.000	0.000	0.000
205	A	594	LEU	0	0.108	-0.003	14.536	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	594	LEU	0	-0.096	0.126	12.084	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	595	PRO	0	-0.029	-0.114	15.351	0.025	0.025	0.000	0.000	0.000	0.000
208	A	596	ALA	0	0.133	0.025	14.012	0.043	0.043	0.000	0.000	0.000	0.000
209	A	596	ALA	0	-0.045	0.106	14.801	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	597	VAL	0	0.048	-0.114	14.637	0.104	0.104	0.000	0.000	0.000	0.000
211	A	597	VAL	0	-0.084	0.084	18.849	-0.006	-0.006	0.000	0.000	0.000	0.000
212	A	598	ASP	0	0.080	-0.122	16.438	0.040	0.040	0.000	0.000	0.000	0.000
213	A	598	ASP	-1	-0.963	-0.815	16.124	0.271	0.271	0.000	0.000	0.000	0.000
214	A	599	VAL	0	0.026	-0.096	11.606	-0.048	-0.048	0.000	0.000	0.000	0.000
215	A	599	VAL	0	-0.038	0.122	10.654	0.013	0.013	0.000	0.000	0.000	0.000
216	A	600	ILE	0	0.017	-0.096	11.757	0.221	0.221	0.000	0.000	0.000	0.000
217	A	600	ILE	0	-0.056	0.091	12.592	-0.008	-0.008	0.000	0.000	0.000	0.000
218	A	601	GLU	0	0.085	-0.119	14.309	-0.106	-0.106	0.000	0.000	0.000	0.000
219	A	601	GLU	-1	-0.853	-0.771	14.868	0.666	0.666	0.000	0.000	0.000	0.000
220	A	602	TYR	0	0.089	-0.068	17.260	0.065	0.065	0.000	0.000	0.000	0.000
221	A	602	TYR	0	-0.064	0.090	18.828	-0.013	-0.013	0.000	0.000	0.000	0.000
222	A	603	ASP	0	0.109	-0.097	20.251	-0.018	-0.018	0.000	0.000	0.000	0.000
223	A	603	ASP	-1	-0.951	-0.816	24.253	0.266	0.266	0.000	0.000	0.000	0.000
224	A	604	GLN	0	0.170	-0.090	23.956	0.004	0.004	0.000	0.000	0.000	0.000
225	A	604	GLN	0	-0.118	0.095	25.109	0.017	0.017	0.000	0.000	0.000	0.000
226	A	605	LYS	0	0.055	-0.104	25.923	-0.013	-0.013	0.000	0.000	0.000	0.000
227	A	605	LYS	1	0.773	1.013	28.480	-0.190	-0.190	0.000	0.000	0.000	0.000
228	A	606	ILE	0	0.007	-0.133	25.626	-0.024	-0.024	0.000	0.000	0.000	0.000
229	A	606	ILE	0	-0.083	0.105	22.230	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	607	GLU	0	0.175	-0.117	24.276	0.017	0.017	0.000	0.000	0.000	0.000
231	A	607	GLU	-1	-0.887	-0.763	25.087	0.215	0.215	0.000	0.000	0.000	0.000
232	A	608	ASN	0	0.051	-0.087	24.948	0.009	0.009	0.000	0.000	0.000	0.000
233	A	608	ASN	0	-0.121	0.050	28.908	0.001	0.001	0.000	0.000	0.000	0.000
234	A	609	ALA	0	0.100	-0.086	25.481	-0.012	-0.012	0.000	0.000	0.000	0.000
235	A	609	ALA	0	-0.063	0.093	25.134	0.001	0.001	0.000	0.000	0.000	0.000
236	A	610	VAL	0	0.029	-0.131	21.379	0.000	0.000	0.000	0.000	0.000	0.000
237	A	610	VAL	0	-0.059	0.123	19.437	0.001	0.001	0.000	0.000	0.000	0.000
238	A	611	LYS	0	0.143	-0.078	21.244	0.022	0.022	0.000	0.000	0.000	0.000
239	A	611	LYS	1	0.798	1.031	22.697	-0.252	-0.252	0.000	0.000	0.000	0.000
240	A	612	PHE	0	0.094	-0.067	23.282	-0.017	-0.017	0.000	0.000	0.000	0.000
241	A	612	PHE	0	-0.122	0.053	24.823	-0.008	-0.008	0.000	0.000	0.000	0.000
242	A	613	ALA	0	0.018	-0.111	20.951	-0.035	-0.035	0.000	0.000	0.000	0.000
243	A	613	ALA	0	-0.039	0.102	20.128	0.008	0.008	0.000	0.000	0.000	0.000
244	A	614	LEU	0	-0.032	-0.143	18.267	-0.014	-0.014	0.000	0.000	0.000	0.000
245	A	614	LEU	0	-0.030	0.132	15.859	0.005	0.005	0.000	0.000	0.000	0.000
246	A	615	GLY	0	0.023	-0.095	19.379	0.000	0.000	0.000	0.000	0.000	0.000
247	A	616	ASP	0	0.019	-0.008	21.987	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	616	ASP	-1	-0.888	-0.861	22.460	0.176	0.176	0.000	0.000	0.000	0.000
249	A	617	THR	0	0.010	-0.059	17.949	-0.038	-0.038	0.000	0.000	0.000	0.000
250	A	617	THR	0	-0.021	0.068	16.093	0.014	0.014	0.000	0.000	0.000	0.000
251	A	618	VAL	0	0.025	-0.114	17.122	0.055	0.055	0.000	0.000	0.000	0.000
252	A	618	VAL	0	-0.087	0.111	17.410	-0.008	-0.008	0.000	0.000	0.000	0.000
253	A	619	ILE	0	0.108	-0.092	12.635	-0.034	-0.034	0.000	0.000	0.000	0.000
254	A	619	ILE	0	-0.071	0.102	10.501	0.027	0.027	0.000	0.000	0.000	0.000
255	A	620	VAL	0	0.004	-0.100	13.736	0.004	0.004	0.000	0.000	0.000	0.000
256	A	620	VAL	0	-0.074	0.079	15.166	-0.005	-0.005	0.000	0.000	0.000	0.000
257	A	621	ASN	0	0.140	-0.080	11.719	0.007	0.007	0.000	0.000	0.000	0.000
258	A	621	ASN	0	-0.111	0.084	11.914	0.039	0.039	0.000	0.000	0.000	0.000
259	A	622	SER	0	0.057	-0.092	12.144	-0.118	-0.118	0.000	0.000	0.000	0.000
260	A	622	SER	0	-0.065	0.022	14.725	0.013	0.013	0.000	0.000	0.000	0.000
261	A	623	MET	0	0.144	-0.089	14.553	0.058	0.058	0.000	0.000	0.000	0.000
262	A	623	MET	0	-0.104	0.090	15.620	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	624	GLU	0	-0.035	-0.142	17.232	0.045	0.045	0.000	0.000	0.000	0.000
264	A	624	GLU	-1	-0.858	-0.777	18.180	-0.246	-0.246	0.000	0.000	0.000	0.000
265	A	625	GLU	0	0.100	-0.116	18.140	0.023	0.023	0.000	0.000	0.000	0.000
266	A	625	GLU	-1	-0.827	-0.743	16.015	-0.215	-0.215	0.000	0.000	0.000	0.000
267	A	626	ALA	0	0.093	-0.103	18.427	0.030	0.030	0.000	0.000	0.000	0.000
268	A	626	ALA	0	-0.047	0.129	17.413	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	627	ARG	0	0.042	-0.093	19.444	0.026	0.026	0.000	0.000	0.000	0.000
270	A	627	ARG	1	0.725	1.000	19.945	0.161	0.161	0.000	0.000	0.000	0.000
271	A	628	PRO	0	-0.030	-0.141	22.524	0.011	0.011	0.000	0.000	0.000	0.000
272	A	629	HIS	0	-0.013	-0.026	23.571	0.005	0.005	0.000	0.000	0.000	0.000
273	A	629	HIS	0	0.003	0.093	21.688	0.014	0.014	0.000	0.000	0.000	0.000
274	A	630	ILE	0	0.145	-0.096	23.683	0.019	0.019	0.000	0.000	0.000	0.000
275	A	630	ILE	0	-0.073	0.123	22.408	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	631	GLY	0	-0.004	-0.107	24.485	-0.005	-0.005	0.000	0.000	0.000	0.000
277	A	632	LYS	0	0.013	0.013	26.052	0.004	0.004	0.000	0.000	0.000	0.000
278	A	632	LYS	1	0.782	1.059	26.080	-0.010	-0.010	0.000	0.000	0.000	0.000
279	A	633	VAL	0	0.050	-0.126	23.294	0.008	0.008	0.000	0.000	0.000	0.000
280	A	633	VAL	0	-0.037	0.100	21.353	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	634	ARG	0	0.145	-0.071	21.136	-0.021	-0.021	0.000	0.000	0.000	0.000
282	A	634	ARG	1	0.661	0.954	18.094	-0.253	-0.253	0.000	0.000	0.000	0.000
283	A	635	MET	0	0.021	-0.119	17.590	0.027	0.027	0.000	0.000	0.000	0.000
284	A	635	MET	0	-0.127	0.091	17.387	-0.016	-0.016	0.000	0.000	0.000	0.000
285	A	636	VAL	0	0.095	-0.075	13.600	-0.023	-0.023	0.000	0.000	0.000	0.000
286	A	636	VAL	0	-0.103	0.101	11.646	0.011	0.011	0.000	0.000	0.000	0.000
287	A	637	THR	0	0.022	-0.069	11.791	0.042	0.042	0.000	0.000	0.000	0.000
288	A	637	THR	0	-0.090	0.008	11.754	-0.008	-0.008	0.000	0.000	0.000	0.000
289	A	638	ILE	0	0.086	-0.085	7.954	0.207	0.207	0.000	0.000	0.000	0.000
290	A	638	ILE	0	-0.065	0.112	6.024	0.002	0.002	0.000	0.000	0.000	0.000
291	A	639	GLU	0	0.052	-0.127	6.473	-0.101	-0.101	0.000	0.000	0.000	0.000
292	A	639	GLU	-1	-0.863	-0.740	5.903	-2.481	-2.481	0.000	0.000	0.000	0.000
293	A	640	GLY	0	0.044	-0.092	8.006	0.076	0.076	0.000	0.000	0.000	0.000
294	A	641	GLU	0	0.091	-0.011	10.327	0.069	0.069	0.000	0.000	0.000	0.000
295	A	641	GLU	-1	-0.949	-0.828	12.731	-0.348	-0.348	0.000	0.000	0.000	0.000
296	A	642	LEU	0	0.115	-0.087	13.873	0.022	0.022	0.000	0.000	0.000	0.000
297	A	642	LEU	0	-0.117	0.098	15.182	0.002	0.002	0.000	0.000	0.000	0.000
298	A	643	TYR	0	0.017	-0.107	16.193	-0.024	-0.024	0.000	0.000	0.000	0.000
299	A	643	TYR	0	-0.086	0.080	16.227	-0.010	-0.010	0.000	0.000	0.000	0.000
300	A	644	GLU	0	0.204	-0.060	19.626	0.022	0.022	0.000	0.000	0.000	0.000
301	A	644	GLU	-1	-0.942	-0.817	20.760	0.169	0.169	0.000	0.000	0.000	0.000
302	A	645	ARG	0	0.105	-0.074	22.045	-0.020	-0.020	0.000	0.000	0.000	0.000
303	A	645	ARG	1	0.724	0.974	24.107	-0.096	-0.096	0.000	0.000	0.000	0.000
304	A	646	SER	0	0.010	-0.097	24.613	-0.010	-0.010	0.000	0.000	0.000	0.000
305	A	646	SER	0	-0.038	0.050	26.249	0.001	0.001	0.000	0.000	0.000	0.000
306	A	647	GLY	0	-0.033	-0.104	25.318	-0.008	-0.008	0.000	0.000	0.000	0.000
307	A	648	ALA	0	0.090	0.020	24.548	-0.017	-0.017	0.000	0.000	0.000	0.000
308	A	648	ALA	0	-0.091	0.083	24.260	0.003	0.003	0.000	0.000	0.000	0.000
309	A	649	ILE	0	0.044	-0.121	20.713	0.017	0.017	0.000	0.000	0.000	0.000
310	A	649	ILE	0	-0.071	0.105	19.793	-0.004	-0.004	0.000	0.000	0.000	0.000
311	A	650	THR	0	-0.040	-0.118	18.619	-0.009	-0.009	0.000	0.000	0.000	0.000
312	A	650	THR	0	-0.011	0.092	16.933	0.010	0.010	0.000	0.000	0.000	0.000
313	A	651	GLY	0	0.036	-0.071	15.461	0.001	0.001	0.000	0.000	0.000	0.000
314	A	652	GLY	0	-0.028	-0.019	14.817	0.014	0.014	0.000	0.000	0.000	0.000
315	A	653	HIS	0	0.062	0.038	12.946	0.012	0.012	0.000	0.000	0.000	0.000
316	A	653	HIS	0	-0.097	0.060	13.539	-0.049	-0.049	0.000	0.000	0.000	0.000
317	A	654	PHE	0	0.121	-0.110	12.283	0.013	0.013	0.000	0.000	0.000	0.000
318	A	654	PHE	0	-0.072	0.134	11.279	0.051	0.051	0.000	0.000	0.000	0.000
319	A	655	ARG	0	0.121	-0.082	12.229	0.102	0.102	0.000	0.000	0.000	0.000
320	A	655	ARG	1	0.728	1.002	10.381	0.502	0.502	0.000	0.000	0.000	0.000
321	A	656	ALA	0	0.095	-0.101	13.376	-0.049	-0.049	0.000	0.000	0.000	0.000
322	A	656	ALA	0	-0.093	0.089	17.860	0.007	0.007	0.000	0.000	0.000	0.000
323	A	657	ARG	0	0.035	-0.096	16.530	-0.028	-0.028	0.000	0.000	0.000	0.000
324	A	657	ARG	1	0.858	1.051	20.209	0.159	0.159	0.000	0.000	0.000	0.000
325	A	658	GLY	0	0.023	-0.081	18.883	-0.017	-0.017	0.000	0.000	0.000	0.000
326	A	659	LEU	0	0.033	-0.029	20.181	-0.004	-0.004	0.000	0.000	0.000	0.000
327	A	659	LEU	0	-0.029	0.112	23.257	0.001	0.001	0.000	0.000	0.000	0.000
328	A	660	ALA	0	0.112	-0.077	21.947	-0.019	-0.019	0.000	0.000	0.000	0.000
329	A	660	ALA	0	-0.084	0.093	25.254	0.001	0.001	0.000	0.000	0.000	0.000
330	A	661	VAL	0	0.004	-0.144	22.040	0.023	0.023	0.000	0.000	0.000	0.000
331	A	661	VAL	0	-0.057	0.122	20.822	0.000	0.000	0.000	0.000	0.000	0.000
332	A	662	ASP	0	0.109	-0.099	23.296	-0.021	-0.021	0.000	0.000	0.000	0.000
333	A	662	ASP	-1	-0.877	-0.772	26.643	-0.150	-0.150	0.000	0.000	0.000	0.000
334	A	663	THR	0	0.045	-0.091	23.032	-0.006	-0.006	0.000	0.000	0.000	0.000
335	A	663	THR	0	-0.019	0.093	22.653	-0.011	-0.011	0.000	0.000	0.000	0.000
336	A	664	THR	0	-0.066	-0.138	24.037	-0.016	-0.016	0.000	0.000	0.000	0.000
337	A	664	THR	0	-0.003	0.081	28.431	0.000	0.000	0.000	0.000	0.000	0.000
338	A	665	LYS	0	0.052	-0.073	26.716	0.005	0.005	0.000	0.000	0.000	0.000
339	A	665	LYS	1	0.818	1.042	21.920	0.237	0.237	0.000	0.000	0.000	0.000
340	A	666	LEU	0	0.053	-0.139	27.485	0.006	0.006	0.000	0.000	0.000	0.000
341	A	666	LEU	0	-0.040	0.127	29.810	0.001	0.001	0.000	0.000	0.000	0.000
342	A	667	ARG	0	0.075	-0.104	28.589	0.009	0.009	0.000	0.000	0.000	0.000
343	A	667	ARG	1	0.836	1.073	28.440	0.068	0.068	0.000	0.000	0.000	0.000
344	A	668	LEU	0	-0.067	-0.139	27.730	0.002	0.002	0.000	0.000	0.000	0.000
345	A	668	LEU	0	0.092	0.061	28.908	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:487:MET)