FMO DATABASE

FMODB ID: K2VY3

Calculation Name: 2Y2C-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2Y2C

Chain ID: A

ChEMBL ID:

UniProt ID: P82974

Base Structure: X-ray

Registration Date: 2025-07-08

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	330
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1941818.882764
FMO2-HF: Nuclear repulsion	1872096.250883
FMO2-HF: Total energy	-69722.631881
FMO2-MP2: Total energy	-69926.493423

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:2:LEU)

Summations of interaction energy for fragment #1(A:2:LEU)

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.
-13.212	-24.893	23.572	-3.557	-8.336	0.045

Interaction energy analysis for fragmet #1(A:2:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.078 / q_NPA : 0.036

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	3	LEU	0	-0.115	0.081	3.227	-0.403	0.271	0.091	-0.376	-0.388	0.000
5	A	4	ASP	0	0.122	-0.084	3.893	-3.504	-2.115	0.004	-0.801	-0.593	0.002
6	A	4	ASP	-1	-0.906	-0.809	5.416	1.296	1.296	0.000	0.000	0.000	0.000
7	A	5	GLU	0	0.094	-0.102	6.598	0.738	0.738	0.000	0.000	0.000	0.000
8	A	5	GLU	-1	-0.952	-0.822	11.106	0.693	0.693	0.000	0.000	0.000	0.000
9	A	6	GLY	0	0.053	-0.082	8.575	0.077	0.077	0.000	0.000	0.000	0.000
10	A	7	TRP	0	0.041	-0.035	7.269	0.068	0.068	0.000	0.000	0.000	0.000
11	A	7	TRP	0	-0.049	0.103	7.410	-0.028	-0.028	0.000	0.000	0.000	0.000
12	A	8	LEU	0	0.122	-0.083	3.305	-0.301	0.682	0.217	-0.762	-0.438	0.006
13	A	8	LEU	0	-0.090	0.104	2.703	-1.959	-0.815	2.085	-1.362	-1.867	0.014
14	A	9	ALA	0	0.093	-0.125	1.989	1.329	-12.513	12.335	3.841	-2.334	0.021
15	A	9	ALA	0	-0.072	0.105	1.820	0.348	-3.081	8.141	-3.770	-0.941	0.005
16	A	10	GLU	0	-0.003	-0.132	3.121	-2.406	-2.880	0.034	0.945	-0.505	0.004
17	A	10	GLU	-1	-0.985	-0.853	3.075	-4.491	-2.735	0.100	-0.986	-0.870	-0.009
18	A	11	ALA	0	0.097	-0.100	5.103	-1.128	-1.122	-0.002	-0.002	-0.003	0.000
19	A	11	ALA	0	-0.075	0.095	6.875	0.147	0.147	0.000	0.000	0.000	0.000
20	A	12	ARG	0	0.066	-0.087	7.500	-0.102	-0.102	0.000	0.000	0.000	0.000
21	A	12	ARG	1	0.641	0.926	12.316	-0.997	-0.997	0.000	0.000	0.000	0.000
22	A	13	ARG	0	0.084	-0.094	10.654	0.026	0.026	0.000	0.000	0.000	0.000
23	A	13	ARG	1	0.702	0.962	5.626	-3.388	-3.388	0.000	0.000	0.000	0.000
24	A	14	VAL	0	-0.041	-0.136	11.595	-0.200	-0.200	0.000	0.000	0.000	0.000
25	A	14	VAL	0	-0.094	0.101	14.440	-0.029	-0.029	0.000	0.000	0.000	0.000
26	A	15	PRO	0	0.032	-0.119	14.406	-0.023	-0.023	0.000	0.000	0.000	0.000
27	A	16	SER	0	0.078	0.025	16.184	-0.109	-0.109	0.000	0.000	0.000	0.000
28	A	16	SER	0	-0.048	0.054	18.169	-0.024	-0.024	0.000	0.000	0.000	0.000
29	A	17	PRO	0	-0.074	-0.119	18.933	0.003	0.003	0.000	0.000	0.000	0.000
30	A	18	HIS	0	0.077	0.038	21.180	-0.053	-0.053	0.000	0.000	0.000	0.000
31	A	18	HIS	0	-0.143	0.038	21.412	-0.037	-0.037	0.000	0.000	0.000	0.000
32	A	19	TYR	0	0.094	-0.066	18.935	0.043	0.043	0.000	0.000	0.000	0.000
33	A	19	TYR	0	-0.065	0.076	17.099	0.031	0.031	0.000	0.000	0.000	0.000
34	A	20	ASP	0	0.148	-0.052	20.461	-0.026	-0.026	0.000	0.000	0.000	0.000
35	A	20	ASP	-1	-0.893	-0.783	22.510	0.431	0.431	0.000	0.000	0.000	0.000
36	A	21	CYS	0	0.112	-0.091	19.714	0.080	0.080	0.000	0.000	0.000	0.000
37	A	21	CYS	0	-0.058	0.095	21.822	0.001	0.001	0.000	0.000	0.000	0.000
38	A	22	ARG	0	0.041	-0.126	19.594	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	22	ARG	1	0.724	1.012	14.379	-0.709	-0.709	0.000	0.000	0.000	0.000
40	A	23	PRO	0	-0.068	-0.128	20.733	-0.023	-0.023	0.000	0.000	0.000	0.000
41	A	24	ASP	0	0.044	0.030	22.542	0.024	0.024	0.000	0.000	0.000	0.000
42	A	24	ASP	-1	-1.003	-0.872	24.585	0.177	0.177	0.000	0.000	0.000	0.000
43	A	25	ASP	0	0.098	-0.101	20.294	-0.015	-0.015	0.000	0.000	0.000	0.000
44	A	25	ASP	-1	-1.034	-0.856	19.907	0.246	0.246	0.000	0.000	0.000	0.000
45	A	26	GLU	0	0.121	-0.149	19.116	-0.012	-0.012	0.000	0.000	0.000	0.000
46	A	26	GLU	-1	-0.875	-0.729	19.503	0.257	0.257	0.000	0.000	0.000	0.000
47	A	27	ASN	0	0.064	-0.108	15.820	0.075	0.075	0.000	0.000	0.000	0.000
48	A	27	ASN	0	-0.093	0.093	15.141	-0.041	-0.041	0.000	0.000	0.000	0.000
49	A	28	PRO	0	-0.034	-0.100	12.834	-0.054	-0.054	0.000	0.000	0.000	0.000
50	A	29	SER	0	0.001	-0.010	14.640	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	29	SER	0	-0.024	0.083	17.763	-0.014	-0.014	0.000	0.000	0.000	0.000
52	A	30	LEU	0	0.133	-0.086	16.371	-0.058	-0.058	0.000	0.000	0.000	0.000
53	A	30	LEU	0	-0.158	0.077	18.464	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	31	LEU	0	0.089	-0.098	14.444	0.083	0.083	0.000	0.000	0.000	0.000
55	A	31	LEU	0	-0.106	0.100	12.317	0.003	0.003	0.000	0.000	0.000	0.000
56	A	32	VAL	0	0.047	-0.122	15.415	-0.086	-0.086	0.000	0.000	0.000	0.000
57	A	32	VAL	0	-0.096	0.096	18.281	-0.008	-0.008	0.000	0.000	0.000	0.000
58	A	33	VAL	0	0.153	-0.090	16.824	0.118	0.118	0.000	0.000	0.000	0.000
59	A	33	VAL	0	-0.097	0.105	15.881	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	34	HIS	0	0.028	-0.126	17.716	-0.083	-0.083	0.000	0.000	0.000	0.000
61	A	34	HIS	1	0.730	0.997	17.986	-0.585	-0.585	0.000	0.000	0.000	0.000
62	A	35	ASN	0	0.072	-0.045	19.435	0.038	0.038	0.000	0.000	0.000	0.000
63	A	35	ASN	0	-0.146	0.032	21.844	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	36	ILE	0	0.139	-0.087	21.541	-0.034	-0.034	0.000	0.000	0.000	0.000
65	A	36	ILE	0	-0.063	0.113	20.221	0.002	0.002	0.000	0.000	0.000	0.000
66	A	37	SER	0	0.040	-0.098	22.405	0.032	0.032	0.000	0.000	0.000	0.000
67	A	37	SER	0	-0.051	0.087	24.939	-0.018	-0.018	0.000	0.000	0.000	0.000
68	A	38	LEU	0	0.027	-0.128	24.794	-0.021	-0.021	0.000	0.000	0.000	0.000
69	A	38	LEU	0	-0.075	0.114	24.354	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	39	PRO	0	0.026	-0.100	26.526	0.015	0.015	0.000	0.000	0.000	0.000
71	A	40	PRO	0	-0.030	-0.005	28.417	0.009	0.009	0.000	0.000	0.000	0.000
72	A	41	GLY	0	0.019	0.007	28.015	-0.022	-0.022	0.000	0.000	0.000	0.000
73	A	42	GLU	0	0.022	-0.034	27.864	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	42	GLU	-1	-0.950	-0.828	28.333	0.255	0.255	0.000	0.000	0.000	0.000
75	A	43	PHE	0	0.029	-0.109	23.855	0.030	0.030	0.000	0.000	0.000	0.000
76	A	43	PHE	0	-0.053	0.098	22.901	0.002	0.002	0.000	0.000	0.000	0.000
77	A	44	GLY	0	-0.009	-0.103	21.776	-0.029	-0.029	0.000	0.000	0.000	0.000
78	A	45	GLY	0	0.005	0.006	22.611	0.015	0.015	0.000	0.000	0.000	0.000
79	A	46	PRO	0	0.029	0.001	22.203	0.048	0.048	0.000	0.000	0.000	0.000
80	A	47	TRP	0	0.054	0.003	22.870	0.043	0.043	0.000	0.000	0.000	0.000
81	A	47	TRP	0	-0.016	0.109	25.623	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	48	ILE	0	0.090	-0.062	20.993	-0.030	-0.030	0.000	0.000	0.000	0.000
83	A	48	ILE	0	-0.045	0.096	19.408	0.003	0.003	0.000	0.000	0.000	0.000
84	A	49	ASP	0	0.139	-0.082	19.327	0.019	0.019	0.000	0.000	0.000	0.000
85	A	49	ASP	-1	-0.866	-0.782	17.884	0.861	0.861	0.000	0.000	0.000	0.000
86	A	50	ALA	0	0.149	-0.056	20.154	0.031	0.031	0.000	0.000	0.000	0.000
87	A	50	ALA	0	-0.107	0.104	24.624	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	51	LEU	0	0.091	-0.093	23.706	-0.022	-0.022	0.000	0.000	0.000	0.000
89	A	51	LEU	0	-0.091	0.094	23.572	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	52	PHE	0	-0.021	-0.098	19.809	-0.046	-0.046	0.000	0.000	0.000	0.000
91	A	52	PHE	0	-0.065	0.096	18.480	0.013	0.013	0.000	0.000	0.000	0.000
92	A	53	THR	0	-0.001	-0.089	20.318	0.066	0.066	0.000	0.000	0.000	0.000
93	A	53	THR	0	-0.043	0.059	19.706	-0.023	-0.023	0.000	0.000	0.000	0.000
94	A	54	GLY	0	0.058	-0.074	22.013	-0.026	-0.026	0.000	0.000	0.000	0.000
95	A	55	THR	0	-0.054	-0.019	25.428	-0.038	-0.038	0.000	0.000	0.000	0.000
96	A	55	THR	0	-0.060	0.056	24.116	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	56	ILE	0	0.098	-0.083	26.875	-0.017	-0.017	0.000	0.000	0.000	0.000
98	A	56	ILE	0	-0.097	0.102	26.692	0.001	0.001	0.000	0.000	0.000	0.000
99	A	57	ASP	0	0.097	-0.118	28.107	-0.011	-0.011	0.000	0.000	0.000	0.000
100	A	57	ASP	-1	-0.876	-0.780	31.584	0.244	0.244	0.000	0.000	0.000	0.000
101	A	58	PRO	0	-0.030	-0.122	31.687	0.003	0.003	0.000	0.000	0.000	0.000
102	A	59	ASN	0	0.048	0.006	34.093	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	59	ASN	0	-0.145	0.030	36.121	-0.012	-0.012	0.000	0.000	0.000	0.000
104	A	60	ALA	0	0.088	-0.088	32.850	-0.016	-0.016	0.000	0.000	0.000	0.000
105	A	60	ALA	0	-0.071	0.101	32.141	0.004	0.004	0.000	0.000	0.000	0.000
106	A	61	HIS	0	0.065	-0.125	33.366	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	61	HIS	0	-0.026	0.113	32.748	0.004	0.004	0.000	0.000	0.000	0.000
108	A	62	PRO	0	-0.021	-0.104	34.611	0.006	0.006	0.000	0.000	0.000	0.000
109	A	63	TYR	0	0.107	0.036	33.149	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	63	TYR	0	-0.053	0.084	29.300	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	64	PHE	0	0.014	-0.128	31.521	0.006	0.006	0.000	0.000	0.000	0.000
112	A	64	PHE	0	-0.035	0.123	29.183	0.005	0.005	0.000	0.000	0.000	0.000
113	A	65	ALA	0	0.128	-0.098	32.398	0.015	0.015	0.000	0.000	0.000	0.000
114	A	65	ALA	0	-0.085	0.120	37.054	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	66	GLY	0	-0.063	-0.115	35.004	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	67	ILE	0	0.043	-0.011	30.322	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	67	ILE	0	-0.054	0.107	27.954	0.004	0.004	0.000	0.000	0.000	0.000
118	A	68	ALA	0	0.118	-0.092	30.173	0.027	0.027	0.000	0.000	0.000	0.000
119	A	68	ALA	0	-0.048	0.120	32.313	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	69	HIS	0	0.025	-0.093	31.234	0.008	0.008	0.000	0.000	0.000	0.000
121	A	69	HIS	0	-0.131	0.061	33.605	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	70	LEU	0	0.023	-0.139	28.502	-0.012	-0.012	0.000	0.000	0.000	0.000
123	A	70	LEU	0	-0.104	0.102	27.481	0.004	0.004	0.000	0.000	0.000	0.000
124	A	71	ARG	0	0.127	-0.052	26.771	0.026	0.026	0.000	0.000	0.000	0.000
125	A	71	ARG	1	0.836	1.049	26.919	-0.366	-0.366	0.000	0.000	0.000	0.000
126	A	72	VAL	0	0.024	-0.119	24.040	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	72	VAL	0	-0.061	0.099	23.732	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	73	SER	0	0.053	-0.083	19.765	-0.012	-0.012	0.000	0.000	0.000	0.000
129	A	73	SER	0	0.000	0.060	18.741	0.011	0.011	0.000	0.000	0.000	0.000
130	A	74	ALA	0	0.083	-0.091	17.213	-0.071	-0.071	0.000	0.000	0.000	0.000
131	A	74	ALA	0	-0.070	0.123	16.491	0.000	0.000	0.000	0.000	0.000	0.000
132	A	75	HIS	0	0.074	-0.089	12.938	-0.042	-0.042	0.000	0.000	0.000	0.000
133	A	75	HIS	0	-0.109	0.082	11.937	0.008	0.008	0.000	0.000	0.000	0.000
134	A	76	CYS	0	0.050	-0.146	11.330	0.163	0.163	0.000	0.000	0.000	0.000
135	A	76	CYS	0	-0.079	0.126	10.042	0.186	0.186	0.000	0.000	0.000	0.000
136	A	77	LEU	0	0.125	-0.079	12.674	-0.196	-0.196	0.000	0.000	0.000	0.000
137	A	77	LEU	0	-0.101	0.108	14.969	-0.026	-0.026	0.000	0.000	0.000	0.000
138	A	78	ILE	0	0.081	-0.088	12.580	0.233	0.233	0.000	0.000	0.000	0.000
139	A	78	ILE	0	-0.118	0.116	11.159	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	79	ARG	0	0.116	-0.102	13.751	-0.142	-0.142	0.000	0.000	0.000	0.000
141	A	79	ARG	1	0.757	1.012	15.331	-0.638	-0.638	0.000	0.000	0.000	0.000
142	A	80	ARG	0	0.059	-0.114	16.191	0.013	0.013	0.000	0.000	0.000	0.000
143	A	80	ARG	1	0.738	0.989	20.369	-0.369	-0.369	0.000	0.000	0.000	0.000
144	A	81	ASP	0	0.015	-0.117	17.376	-0.060	-0.060	0.000	0.000	0.000	0.000
145	A	81	ASP	-1	-0.874	-0.798	16.152	0.596	0.596	0.000	0.000	0.000	0.000
146	A	82	GLY	0	-0.025	-0.109	13.520	-0.073	-0.073	0.000	0.000	0.000	0.000
147	A	83	GLU	0	0.112	0.009	11.557	0.157	0.157	0.000	0.000	0.000	0.000
148	A	83	GLU	-1	-0.857	-0.764	12.658	0.890	0.890	0.000	0.000	0.000	0.000
149	A	84	ILE	0	0.023	-0.120	8.606	-0.273	-0.273	0.000	0.000	0.000	0.000
150	A	84	ILE	0	-0.056	0.112	7.075	0.077	0.077	0.000	0.000	0.000	0.000
151	A	85	VAL	0	0.096	-0.097	10.125	0.214	0.214	0.000	0.000	0.000	0.000
152	A	85	VAL	0	-0.084	0.115	13.580	-0.034	-0.034	0.000	0.000	0.000	0.000
153	A	86	GLN	0	0.094	-0.115	9.921	-0.047	-0.047	0.000	0.000	0.000	0.000
154	A	86	GLN	0	-0.106	0.078	7.749	1.105	1.105	0.000	0.000	0.000	0.000
155	A	87	TYR	0	0.074	-0.095	11.323	-0.017	-0.017	0.000	0.000	0.000	0.000
156	A	87	TYR	0	-0.117	0.051	15.291	-0.020	-0.020	0.000	0.000	0.000	0.000
157	A	88	VAL	0	0.059	-0.111	13.225	-0.138	-0.138	0.000	0.000	0.000	0.000
158	A	88	VAL	0	-0.080	0.128	14.689	-0.015	-0.015	0.000	0.000	0.000	0.000
159	A	89	PRO	0	0.013	-0.071	10.764	0.276	0.276	0.000	0.000	0.000	0.000
160	A	90	PHE	0	0.071	-0.001	9.746	-0.325	-0.325	0.000	0.000	0.000	0.000
161	A	90	PHE	0	-0.059	0.078	5.805	-0.270	-0.270	0.000	0.000	0.000	0.000
162	A	91	ASP	0	0.088	-0.084	11.044	-0.144	-0.144	0.000	0.000	0.000	0.000
163	A	91	ASP	-1	-0.814	-0.784	12.390	0.879	0.879	0.000	0.000	0.000	0.000
164	A	92	LYS	0	0.007	-0.098	13.405	-0.159	-0.159	0.000	0.000	0.000	0.000
165	A	92	LYS	1	0.728	0.975	13.802	-0.812	-0.812	0.000	0.000	0.000	0.000
166	A	93	ARG	0	0.145	-0.085	15.706	0.110	0.110	0.000	0.000	0.000	0.000
167	A	93	ARG	1	0.653	0.935	19.738	-0.417	-0.417	0.000	0.000	0.000	0.000
168	A	94	ALA	0	0.140	-0.079	17.120	-0.054	-0.054	0.000	0.000	0.000	0.000
169	A	94	ALA	0	-0.074	0.092	16.343	0.023	0.023	0.000	0.000	0.000	0.000
170	A	95	TRP	0	-0.038	-0.130	18.330	-0.045	-0.045	0.000	0.000	0.000	0.000
171	A	95	TRP	0	-0.179	0.067	21.952	-0.015	-0.015	0.000	0.000	0.000	0.000
172	A	96	HIS	0	0.112	-0.085	19.640	-0.039	-0.039	0.000	0.000	0.000	0.000
173	A	96	HIS	0	0.017	0.134	18.033	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	97	ALA	0	0.092	-0.109	21.110	-0.021	-0.021	0.000	0.000	0.000	0.000
175	A	97	ALA	0	-0.064	0.132	21.743	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	98	GLY	0	0.010	-0.097	23.181	-0.037	-0.037	0.000	0.000	0.000	0.000
177	A	99	VAL	0	0.078	-0.008	26.423	0.005	0.005	0.000	0.000	0.000	0.000
178	A	99	VAL	0	-0.059	0.122	30.836	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	100	SER	0	0.052	-0.078	26.295	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	100	SER	0	-0.026	0.049	25.604	0.012	0.012	0.000	0.000	0.000	0.000
181	A	101	SER	0	0.042	-0.086	27.371	0.003	0.003	0.000	0.000	0.000	0.000
182	A	101	SER	0	-0.034	0.082	29.316	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	102	TYR	0	0.087	-0.084	24.481	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	102	TYR	0	-0.077	0.071	21.884	0.011	0.011	0.000	0.000	0.000	0.000
185	A	103	GLN	0	-0.024	-0.109	26.008	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	103	GLN	0	-0.061	0.101	23.993	-0.015	-0.015	0.000	0.000	0.000	0.000
187	A	104	GLY	0	0.046	-0.096	27.911	-0.014	-0.014	0.000	0.000	0.000	0.000
188	A	105	ARG	0	0.082	0.002	26.863	-0.009	-0.009	0.000	0.000	0.000	0.000
189	A	105	ARG	1	0.721	0.967	22.950	-0.247	-0.247	0.000	0.000	0.000	0.000
190	A	106	GLU	0	0.122	-0.111	26.783	0.020	0.020	0.000	0.000	0.000	0.000
191	A	106	GLU	-1	-1.007	-0.867	29.539	0.189	0.189	0.000	0.000	0.000	0.000
192	A	107	ARG	0	-0.018	-0.084	26.143	0.005	0.005	0.000	0.000	0.000	0.000
193	A	107	ARG	1	0.915	1.078	26.202	-0.224	-0.224	0.000	0.000	0.000	0.000
194	A	108	CYS	0	0.186	-0.083	22.683	0.011	0.011	0.000	0.000	0.000	0.000
195	A	108	CYS	0	-0.091	0.129	21.805	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	109	ASN	0	-0.009	-0.076	20.370	0.035	0.035	0.000	0.000	0.000	0.000
197	A	109	ASN	0	-0.003	0.082	21.625	0.012	0.012	0.000	0.000	0.000	0.000
198	A	110	ASP	0	0.169	-0.051	19.478	0.072	0.072	0.000	0.000	0.000	0.000
199	A	110	ASP	-1	-0.930	-0.823	22.802	0.330	0.330	0.000	0.000	0.000	0.000
200	A	111	PHE	0	0.056	-0.059	18.931	0.031	0.031	0.000	0.000	0.000	0.000
201	A	111	PHE	0	-0.078	0.094	20.040	-0.008	-0.008	0.000	0.000	0.000	0.000
202	A	112	SER	0	-0.019	-0.105	16.592	-0.019	-0.019	0.000	0.000	0.000	0.000
203	A	112	SER	0	-0.062	0.018	17.510	0.010	0.010	0.000	0.000	0.000	0.000
204	A	113	ILE	0	0.133	-0.086	12.890	-0.026	-0.026	0.000	0.000	0.000	0.000
205	A	113	ILE	0	-0.073	0.126	10.416	0.023	0.023	0.000	0.000	0.000	0.000
206	A	114	GLY	0	0.005	-0.100	14.357	-0.094	-0.094	0.000	0.000	0.000	0.000
207	A	115	ILE	0	0.036	-0.024	13.370	0.135	0.135	0.000	0.000	0.000	0.000
208	A	115	ILE	0	-0.069	0.113	10.733	0.039	0.039	0.000	0.000	0.000	0.000
209	A	116	GLU	0	0.111	-0.107	14.441	-0.133	-0.133	0.000	0.000	0.000	0.000
210	A	116	GLU	-1	-0.901	-0.824	16.658	0.629	0.629	0.000	0.000	0.000	0.000
211	A	117	LEU	0	0.049	-0.123	15.563	0.138	0.138	0.000	0.000	0.000	0.000
212	A	117	LEU	0	-0.068	0.107	15.271	-0.012	-0.012	0.000	0.000	0.000	0.000
213	A	118	GLU	0	0.170	-0.074	17.715	-0.063	-0.063	0.000	0.000	0.000	0.000
214	A	118	GLU	-1	-0.874	-0.748	18.741	0.541	0.541	0.000	0.000	0.000	0.000
215	A	119	GLY	0	-0.016	-0.125	19.862	-0.031	-0.031	0.000	0.000	0.000	0.000
216	A	120	THR	0	0.049	0.059	23.039	0.012	0.012	0.000	0.000	0.000	0.000
217	A	120	THR	0	0.022	0.053	26.899	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	121	ASP	0	0.157	-0.048	25.715	0.004	0.004	0.000	0.000	0.000	0.000
219	A	121	ASP	-1	-0.855	-0.760	26.868	0.287	0.287	0.000	0.000	0.000	0.000
220	A	122	THR	0	-0.052	-0.089	27.509	-0.012	-0.012	0.000	0.000	0.000	0.000
221	A	122	THR	0	-0.025	0.063	30.853	0.003	0.003	0.000	0.000	0.000	0.000
222	A	123	LEU	0	0.120	-0.094	27.331	-0.025	-0.025	0.000	0.000	0.000	0.000
223	A	123	LEU	0	-0.105	0.111	26.237	0.000	0.000	0.000	0.000	0.000	0.000
224	A	124	ALA	0	0.137	-0.085	24.680	0.030	0.030	0.000	0.000	0.000	0.000
225	A	124	ALA	0	-0.071	0.114	24.538	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	125	TYR	0	0.050	-0.112	20.096	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	125	TYR	0	-0.102	0.098	19.132	0.027	0.027	0.000	0.000	0.000	0.000
228	A	126	THR	0	0.012	-0.073	19.734	-0.045	-0.045	0.000	0.000	0.000	0.000
229	A	126	THR	0	-0.057	0.035	18.433	0.006	0.006	0.000	0.000	0.000	0.000
230	A	127	ASP	0	0.090	-0.096	18.235	0.048	0.048	0.000	0.000	0.000	0.000
231	A	127	ASP	-1	-0.856	-0.786	18.931	0.124	0.124	0.000	0.000	0.000	0.000
232	A	128	ALA	0	0.069	-0.100	15.027	-0.029	-0.029	0.000	0.000	0.000	0.000
233	A	128	ALA	0	-0.040	0.127	15.010	0.001	0.001	0.000	0.000	0.000	0.000
234	A	129	GLN	0	0.058	-0.097	13.728	0.077	0.077	0.000	0.000	0.000	0.000
235	A	129	GLN	0	-0.098	0.060	15.970	-0.072	-0.072	0.000	0.000	0.000	0.000
236	A	130	TYR	0	0.081	-0.092	14.070	0.120	0.120	0.000	0.000	0.000	0.000
237	A	130	TYR	0	-0.111	0.094	16.926	-0.006	-0.006	0.000	0.000	0.000	0.000
238	A	131	GLN	0	0.133	-0.078	13.177	0.040	0.040	0.000	0.000	0.000	0.000
239	A	131	GLN	0	-0.078	0.092	12.645	-0.032	-0.032	0.000	0.000	0.000	0.000
240	A	132	GLN	0	0.100	-0.075	9.586	-0.088	-0.088	0.000	0.000	0.000	0.000
241	A	132	GLN	0	-0.133	0.066	8.587	-0.078	-0.078	0.000	0.000	0.000	0.000
242	A	133	LEU	0	0.135	-0.105	9.252	0.377	0.377	0.000	0.000	0.000	0.000
243	A	133	LEU	0	-0.097	0.103	12.206	-0.008	-0.008	0.000	0.000	0.000	0.000
244	A	134	ALA	0	0.067	-0.097	10.635	0.214	0.214	0.000	0.000	0.000	0.000
245	A	134	ALA	0	-0.047	0.130	12.255	-0.032	-0.032	0.000	0.000	0.000	0.000
246	A	135	ALA	0	0.052	-0.116	7.629	-0.114	-0.114	0.000	0.000	0.000	0.000
247	A	135	ALA	0	-0.063	0.119	6.682	-0.013	-0.013	0.000	0.000	0.000	0.000
248	A	136	VAL	0	0.090	-0.099	5.709	0.043	0.043	0.000	0.000	0.000	0.000
249	A	136	VAL	0	-0.069	0.103	6.014	0.086	0.086	0.000	0.000	0.000	0.000
250	A	137	THR	0	0.002	-0.111	6.603	0.283	0.283	0.000	0.000	0.000	0.000
251	A	137	THR	0	-0.067	0.051	10.644	-0.031	-0.031	0.000	0.000	0.000	0.000
252	A	138	ASN	0	0.108	-0.060	8.175	0.019	0.019	0.000	0.000	0.000	0.000
253	A	138	ASN	0	-0.109	0.065	7.854	-0.048	-0.048	0.000	0.000	0.000	0.000
254	A	139	ALA	0	0.150	-0.071	3.483	-1.305	-1.393	0.017	0.157	-0.086	0.000
255	A	139	ALA	0	-0.079	0.101	2.545	0.508	0.734	0.552	-0.435	-0.344	0.002
256	A	140	LEU	0	0.015	-0.111	4.592	-0.268	-0.294	-0.002	-0.006	0.033	0.000
257	A	140	LEU	0	-0.074	0.089	6.893	-0.082	-0.082	0.000	0.000	0.000	0.000
258	A	141	ILE	0	0.084	-0.090	7.172	-0.216	-0.216	0.000	0.000	0.000	0.000
259	A	141	ILE	0	-0.099	0.099	9.927	-0.006	-0.006	0.000	0.000	0.000	0.000
260	A	142	THR	0	-0.005	-0.111	7.263	0.085	0.085	0.000	0.000	0.000	0.000
261	A	142	THR	0	-0.065	0.062	6.347	-0.281	-0.281	0.000	0.000	0.000	0.000
262	A	143	ARG	0	0.019	-0.094	8.283	-0.253	-0.253	0.000	0.000	0.000	0.000
263	A	143	ARG	1	0.779	1.003	7.735	-0.056	-0.056	0.000	0.000	0.000	0.000
264	A	144	TYR	0	-0.014	-0.118	9.355	-0.040	-0.040	0.000	0.000	0.000	0.000
265	A	144	TYR	0	-0.059	0.102	9.157	-0.065	-0.065	0.000	0.000	0.000	0.000
266	A	145	PRO	0	0.115	-0.075	11.866	0.080	0.080	0.000	0.000	0.000	0.000
267	A	146	ALA	0	0.089	0.014	13.655	-0.012	-0.012	0.000	0.000	0.000	0.000
268	A	146	ALA	0	-0.046	0.107	16.426	0.004	0.004	0.000	0.000	0.000	0.000
269	A	147	ILE	0	0.079	-0.080	13.393	-0.043	-0.043	0.000	0.000	0.000	0.000
270	A	147	ILE	0	-0.057	0.116	11.378	0.025	0.025	0.000	0.000	0.000	0.000
271	A	148	ALA	0	0.083	-0.120	14.751	0.052	0.052	0.000	0.000	0.000	0.000
272	A	148	ALA	0	-0.048	0.119	14.518	-0.019	-0.019	0.000	0.000	0.000	0.000
273	A	149	ASN	0	0.062	-0.081	15.633	-0.011	-0.011	0.000	0.000	0.000	0.000
274	A	149	ASN	0	-0.154	0.043	19.594	-0.029	-0.029	0.000	0.000	0.000	0.000
275	A	150	ASN	0	-0.001	-0.095	17.554	-0.019	-0.019	0.000	0.000	0.000	0.000
276	A	150	ASN	0	-0.109	0.075	17.822	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	151	MET	0	0.163	-0.083	17.040	0.070	0.070	0.000	0.000	0.000	0.000
278	A	151	MET	0	-0.094	0.102	15.136	0.023	0.023	0.000	0.000	0.000	0.000
279	A	152	THR	0	-0.010	-0.058	17.775	-0.054	-0.054	0.000	0.000	0.000	0.000
280	A	152	THR	0	-0.023	0.057	19.918	-0.012	-0.012	0.000	0.000	0.000	0.000
281	A	153	GLY	0	0.085	-0.088	19.330	0.058	0.058	0.000	0.000	0.000	0.000
282	A	154	HIS	0	0.154	0.036	21.804	-0.024	-0.024	0.000	0.000	0.000	0.000
283	A	154	HIS	0	-0.139	0.056	22.703	0.015	0.015	0.000	0.000	0.000	0.000
284	A	155	CYS	0	0.054	-0.135	23.613	-0.011	-0.011	0.000	0.000	0.000	0.000
285	A	155	CYS	0	-0.117	0.101	25.314	-0.006	-0.006	0.000	0.000	0.000	0.000
286	A	156	ASN	0	0.009	-0.116	25.128	-0.026	-0.026	0.000	0.000	0.000	0.000
287	A	156	ASN	0	-0.072	0.085	24.244	0.015	0.015	0.000	0.000	0.000	0.000
288	A	157	ILE	0	0.011	-0.085	24.874	-0.023	-0.023	0.000	0.000	0.000	0.000
289	A	157	ILE	0	-0.076	0.090	22.338	0.007	0.007	0.000	0.000	0.000	0.000
290	A	158	ALA	0	0.147	-0.079	26.125	-0.010	-0.010	0.000	0.000	0.000	0.000
291	A	158	ALA	0	-0.124	0.072	27.218	0.005	0.005	0.000	0.000	0.000	0.000
292	A	159	PRO	0	0.041	-0.087	28.453	0.006	0.006	0.000	0.000	0.000	0.000
293	A	160	GLU	0	0.009	-0.021	30.916	0.005	0.005	0.000	0.000	0.000	0.000
294	A	160	GLU	-1	-0.969	-0.844	34.333	0.164	0.164	0.000	0.000	0.000	0.000
295	A	161	ARG	0	0.082	-0.089	31.864	-0.009	-0.009	0.000	0.000	0.000	0.000
296	A	161	ARG	1	0.750	0.991	27.366	-0.287	-0.287	0.000	0.000	0.000	0.000
297	A	162	LYS	0	-0.025	-0.150	27.851	0.004	0.004	0.000	0.000	0.000	0.000
298	A	162	LYS	1	0.805	1.043	25.487	-0.369	-0.369	0.000	0.000	0.000	0.000
299	A	163	THR	0	0.006	-0.100	28.295	-0.011	-0.011	0.000	0.000	0.000	0.000
300	A	163	THR	0	-0.027	0.057	29.251	0.000	0.000	0.000	0.000	0.000	0.000
301	A	164	ASP	0	0.143	-0.043	24.343	-0.023	-0.023	0.000	0.000	0.000	0.000
302	A	164	ASP	-1	-0.839	-0.792	23.163	0.420	0.420	0.000	0.000	0.000	0.000
303	A	165	PRO	0	-0.109	-0.144	20.822	-0.004	-0.004	0.000	0.000	0.000	0.000
304	A	166	GLY	0	0.103	0.062	23.087	-0.008	-0.008	0.000	0.000	0.000	0.000
305	A	167	PRO	0	-0.030	-0.040	25.757	0.003	0.003	0.000	0.000	0.000	0.000
306	A	168	SER	0	0.065	0.026	25.872	-0.023	-0.023	0.000	0.000	0.000	0.000
307	A	168	SER	0	-0.072	0.060	25.267	0.006	0.006	0.000	0.000	0.000	0.000
308	A	169	PHE	0	0.014	-0.097	22.453	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	169	PHE	0	-0.090	0.083	17.570	0.014	0.014	0.000	0.000	0.000	0.000
310	A	170	ASP	0	0.170	-0.107	22.815	-0.009	-0.009	0.000	0.000	0.000	0.000
311	A	170	ASP	-1	-0.939	-0.798	22.512	0.126	0.126	0.000	0.000	0.000	0.000
312	A	171	TRP	0	0.081	-0.113	20.870	0.015	0.015	0.000	0.000	0.000	0.000
313	A	171	TRP	0	-0.101	0.092	18.298	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	172	ALA	0	0.132	-0.079	20.818	0.001	0.001	0.000	0.000	0.000	0.000
315	A	172	ALA	0	-0.087	0.104	24.131	-0.004	-0.004	0.000	0.000	0.000	0.000
316	A	173	ARG	0	0.080	-0.119	20.814	-0.032	-0.032	0.000	0.000	0.000	0.000
317	A	173	ARG	1	0.710	0.991	19.081	-0.119	-0.119	0.000	0.000	0.000	0.000
318	A	174	PHE	0	0.094	-0.073	16.966	-0.027	-0.027	0.000	0.000	0.000	0.000
319	A	174	PHE	0	-0.109	0.071	13.122	0.003	0.003	0.000	0.000	0.000	0.000
320	A	175	ARG	0	0.095	-0.066	16.353	-0.004	-0.004	0.000	0.000	0.000	0.000
321	A	175	ARG	1	0.817	1.018	18.322	-0.188	-0.188	0.000	0.000	0.000	0.000
322	A	176	ALA	0	0.076	-0.096	17.632	-0.031	-0.031	0.000	0.000	0.000	0.000
323	A	176	ALA	0	-0.080	0.095	19.967	0.000	0.000	0.000	0.000	0.000	0.000
324	A	177	LEU	0	-0.014	-0.110	15.228	-0.069	-0.069	0.000	0.000	0.000	0.000
325	A	177	LEU	0	-0.079	0.086	14.337	0.006	0.006	0.000	0.000	0.000	0.000
326	A	178	VAL	0	0.137	-0.080	12.763	-0.055	-0.055	0.000	0.000	0.000	0.000
327	A	178	VAL	0	-0.101	0.085	12.453	0.019	0.019	0.000	0.000	0.000	0.000
328	A	179	THR	0	0.003	-0.065	12.474	-0.020	-0.020	0.000	0.000	0.000	0.000
329	A	179	THR	0	-0.079	0.057	13.879	-0.012	-0.012	0.000	0.000	0.000	0.000
330	A	180	PRO	0	-0.020	-0.112	12.294	-0.048	-0.048	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:LEU)