FMO DATABASE

FMODB ID: QK1QY

Calculation Name: 5H8A-D-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5H8A

Chain ID: D

ChEMBL ID:

UniProt ID: O74958

Base Structure: X-ray

Registration Date: 2025-07-11

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	OptHSide
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	330
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1806641.533102
FMO2-HF: Nuclear repulsion	1737122.299383
FMO2-HF: Total energy	-69519.233719
FMO2-MP2: Total energy	-69716.801405

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(D:314:PRO)

Summations of interaction energy for fragment #1(D:314:PRO)

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.
-1.116	0.79	-0.013	-0.831	-1.061	0

Interaction energy analysis for fragmet #1(D:314:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.022 / q_NPA : -0.039

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].
3	D	316	LEU	0	0.120	0.011	3.814	-1.852	-0.385	-0.019	-0.619	-0.828
4	D	316	LEU	0	-0.098	0.105	6.661	0.023	0.023	0.000	0.000	0.000
5	D	317	ASN	0	0.114	-0.074	6.197	0.458	0.458	0.000	0.000	0.000
6	D	317	ASN	0	-0.105	0.086	7.802	0.118	0.118	0.000	0.000	0.000
7	D	318	PHE	0	0.064	-0.105	8.677	-0.019	-0.019	0.000	0.000	0.000
8	D	318	PHE	0	-0.057	0.102	9.735	0.002	0.002	0.000	0.000	0.000
9	D	319	SER	0	0.102	-0.051	12.079	0.090	0.090	0.000	0.000	0.000
10	D	319	SER	0	-0.064	0.040	12.600	0.026	0.026	0.000	0.000	0.000
11	D	320	ARG	0	0.038	-0.099	14.116	-0.046	-0.046	0.000	0.000	0.000
12	D	320	ARG	1	0.870	1.083	14.471	0.360	0.360	0.000	0.000	0.000
13	D	321	ALA	0	0.204	-0.094	15.553	-0.012	-0.012	0.000	0.000	0.000
14	D	321	ALA	0	-0.080	0.112	15.340	0.003	0.003	0.000	0.000	0.000
15	D	322	SER	0	-0.005	-0.097	16.393	-0.013	-0.013	0.000	0.000	0.000
16	D	322	SER	0	-0.049	0.062	21.219	-0.001	-0.001	0.000	0.000	0.000
17	D	323	GLU	0	0.060	-0.110	18.767	0.033	0.033	0.000	0.000	0.000
18	D	323	GLU	-1	-0.933	-0.834	18.388	-0.282	-0.282	0.000	0.000	0.000
19	D	324	HIS	0	0.039	-0.084	17.083	0.016	0.016	0.000	0.000	0.000
20	D	324	HIS	0	-0.095	0.094	12.809	-0.004	-0.004	0.000	0.000	0.000
21	D	325	ARG	0	0.021	-0.141	18.295	0.004	0.004	0.000	0.000	0.000
22	D	325	ARG	1	0.699	0.937	21.768	0.221	0.221	0.000	0.000	0.000
23	D	326	ASN	0	0.149	0.007	21.604	-0.017	-0.017	0.000	0.000	0.000
24	D	326	ASN	0	-0.146	-0.013	22.995	0.008	0.008	0.000	0.000	0.000
25	D	327	GLU	0	0.096	-0.079	23.705	0.002	0.002	0.000	0.000	0.000
26	D	327	GLU	-1	-0.979	-0.865	24.915	-0.217	-0.217	0.000	0.000	0.000
27	D	328	LYS	0	0.040	-0.117	27.293	0.010	0.010	0.000	0.000	0.000
28	D	328	LYS	1	0.745	0.980	28.872	0.154	0.154	0.000	0.000	0.000
29	D	329	GLY	0	0.024	-0.059	26.414	0.010	0.010	0.000	0.000	0.000
30	D	330	GLU	0	0.114	0.020	25.943	0.001	0.001	0.000	0.000	0.000
31	D	330	GLU	-1	-0.891	-0.783	25.408	-0.168	-0.168	0.000	0.000	0.000
32	D	331	ARG	0	0.145	-0.106	22.069	-0.013	-0.013	0.000	0.000	0.000
33	D	331	ARG	1	0.822	1.074	18.126	0.276	0.276	0.000	0.000	0.000
34	D	332	ILE	0	-0.012	-0.110	19.899	0.024	0.024	0.000	0.000	0.000
35	D	332	ILE	0	-0.094	0.102	18.359	-0.002	-0.002	0.000	0.000	0.000
36	D	333	SER	0	0.107	-0.060	16.693	-0.014	-0.014	0.000	0.000	0.000
37	D	333	SER	0	-0.154	-0.002	15.111	-0.012	-0.012	0.000	0.000	0.000
38	D	334	MET	0	0.048	-0.128	12.634	0.042	0.042	0.000	0.000	0.000
39	D	334	MET	0	-0.099	0.115	11.808	-0.015	-0.015	0.000	0.000	0.000
40	D	335	ILE	0	0.043	-0.087	11.348	-0.129	-0.129	0.000	0.000	0.000
41	D	335	ILE	0	-0.147	0.076	10.238	-0.004	-0.004	0.000	0.000	0.000
42	D	336	ASN	0	0.157	-0.087	12.309	-0.017	-0.017	0.000	0.000	0.000
43	D	336	ASN	0	-0.146	0.065	15.708	0.016	0.016	0.000	0.000	0.000
44	D	337	PRO	0	0.067	-0.078	15.047	0.052	0.052	0.000	0.000	0.000
45	D	338	ARG	0	0.008	-0.022	17.895	0.030	0.030	0.000	0.000	0.000
46	D	338	ARG	1	0.895	1.086	20.291	0.293	0.293	0.000	0.000	0.000
47	D	339	VAL	0	0.104	-0.091	19.489	0.039	0.039	0.000	0.000	0.000
48	D	339	VAL	0	-0.118	0.084	19.000	0.000	0.000	0.000	0.000	0.000
49	D	340	VAL	0	0.114	-0.094	20.430	-0.031	-0.031	0.000	0.000	0.000
50	D	340	VAL	0	-0.081	0.113	24.260	0.003	0.003	0.000	0.000	0.000
51	D	341	LEU	0	0.008	-0.126	21.561	0.014	0.014	0.000	0.000	0.000
52	D	341	LEU	0	-0.146	0.074	18.231	-0.005	-0.005	0.000	0.000	0.000
53	D	342	ASP	0	0.079	-0.050	22.918	0.002	0.002	0.000	0.000	0.000
54	D	342	ASP	-1	-0.866	-0.828	24.816	-0.158	-0.158	0.000	0.000	0.000
55	D	343	GLU	0	0.119	-0.106	23.744	-0.023	-0.023	0.000	0.000	0.000
56	D	343	GLU	-1	-0.879	-0.742	25.264	-0.184	-0.184	0.000	0.000	0.000
57	D	344	ASN	0	0.020	-0.117	24.018	-0.005	-0.005	0.000	0.000	0.000
58	D	344	ASN	0	-0.144	0.042	24.631	0.008	0.008	0.000	0.000	0.000
59	D	345	GLY	0	0.031	-0.100	20.266	-0.009	-0.009	0.000	0.000	0.000
60	D	346	ILE	0	0.060	-0.019	20.178	-0.034	-0.034	0.000	0.000	0.000
61	D	346	ILE	0	-0.079	0.120	22.508	0.004	0.004	0.000	0.000	0.000
62	D	347	SER	0	0.137	-0.086	22.273	0.003	0.003	0.000	0.000	0.000
63	D	347	SER	0	-0.050	0.078	21.562	0.002	0.002	0.000	0.000	0.000
64	D	348	HIS	0	0.023	-0.088	23.405	0.011	0.011	0.000	0.000	0.000
65	D	348	HIS	0	-0.050	0.096	26.539	-0.005	-0.005	0.000	0.000	0.000
66	D	349	ARG	0	0.092	-0.078	25.219	0.016	0.016	0.000	0.000	0.000
67	D	349	ARG	1	0.864	1.056	25.016	0.137	0.137	0.000	0.000	0.000
68	D	350	SER	0	0.022	-0.072	21.977	0.016	0.016	0.000	0.000	0.000
69	D	350	SER	0	-0.045	0.042	21.276	0.004	0.004	0.000	0.000	0.000
70	D	351	ARG	0	0.085	-0.076	22.054	-0.027	-0.027	0.000	0.000	0.000
71	D	351	ARG	1	0.773	1.005	24.441	0.110	0.110	0.000	0.000	0.000
72	D	352	TYR	0	0.053	-0.103	19.539	0.016	0.016	0.000	0.000	0.000
73	D	352	TYR	0	-0.033	0.103	17.559	0.002	0.002	0.000	0.000	0.000
74	D	353	PHE	0	0.099	-0.068	21.058	-0.012	-0.012	0.000	0.000	0.000
75	D	353	PHE	0	-0.080	0.081	24.020	-0.001	-0.001	0.000	0.000	0.000
76	D	354	ILE	0	0.109	-0.099	20.472	0.000	0.000	0.000	0.000	0.000
77	D	354	ILE	0	-0.038	0.118	18.225	-0.001	-0.001	0.000	0.000	0.000
78	D	355	MET	0	0.045	-0.090	21.204	-0.004	-0.004	0.000	0.000	0.000
79	D	355	MET	0	-0.138	0.092	23.173	0.003	0.003	0.000	0.000	0.000
80	D	356	LEU	0	0.105	-0.118	22.179	0.014	0.014	0.000	0.000	0.000
81	D	356	LEU	0	-0.083	0.117	20.481	0.001	0.001	0.000	0.000	0.000
82	D	357	CYS	0	0.129	-0.099	23.164	-0.009	-0.009	0.000	0.000	0.000
83	D	357	CYS	0	-0.214	0.092	23.976	0.001	0.001	0.000	0.000	0.000
84	D	358	ASP	0	0.057	-0.139	24.770	0.021	0.021	0.000	0.000	0.000
85	D	358	ASP	-1	-0.893	-0.808	27.559	0.064	0.064	0.000	0.000	0.000
86	D	359	ASN	0	0.161	-0.059	27.503	0.002	0.002	0.000	0.000	0.000
87	D	359	ASN	0	-0.089	0.081	30.089	0.003	0.003	0.000	0.000	0.000
88	D	360	GLU	0	0.100	-0.149	27.689	-0.005	-0.005	0.000	0.000	0.000
89	D	360	GLU	-1	-0.955	-0.823	27.083	0.127	0.127	0.000	0.000	0.000
90	D	361	THR	0	-0.023	-0.099	28.734	0.001	0.001	0.000	0.000	0.000
91	D	361	THR	0	0.001	0.086	33.230	-0.001	-0.001	0.000	0.000	0.000
92	D	362	ALA	0	0.123	-0.083	30.398	-0.003	-0.003	0.000	0.000	0.000
93	D	362	ALA	0	-0.067	0.116	29.535	0.000	0.000	0.000	0.000	0.000
94	D	363	ILE	0	0.092	-0.085	25.986	-0.010	-0.010	0.000	0.000	0.000
95	D	363	ILE	0	-0.099	0.094	23.584	0.002	0.002	0.000	0.000	0.000
96	D	364	ALA	0	0.091	-0.121	27.314	-0.002	-0.002	0.000	0.000	0.000
97	D	364	ALA	0	-0.069	0.115	29.333	0.000	0.000	0.000	0.000	0.000
98	D	365	HIS	0	0.041	-0.090	29.085	-0.002	-0.002	0.000	0.000	0.000
99	D	365	HIS	0	-0.052	0.098	32.787	-0.004	-0.004	0.000	0.000	0.000
100	D	366	ALA	0	0.111	-0.079	28.503	-0.006	-0.006	0.000	0.000	0.000
101	D	366	ALA	0	-0.041	0.122	27.678	0.000	0.000	0.000	0.000	0.000
102	D	367	LYS	0	0.044	-0.098	26.596	-0.011	-0.011	0.000	0.000	0.000
103	D	367	LYS	1	0.763	1.016	21.264	-0.123	-0.123	0.000	0.000	0.000
104	D	368	LYS	0	0.116	-0.076	27.502	-0.002	-0.002	0.000	0.000	0.000
105	D	368	LYS	1	0.760	1.032	31.465	-0.047	-0.047	0.000	0.000	0.000
106	D	369	THR	0	-0.062	-0.133	30.978	-0.003	-0.003	0.000	0.000	0.000
107	D	369	THR	0	-0.042	0.046	32.670	-0.001	-0.001	0.000	0.000	0.000
108	D	370	SER	0	0.005	-0.058	29.266	-0.004	-0.004	0.000	0.000	0.000
109	D	370	SER	0	-0.051	0.089	29.556	-0.001	-0.001	0.000	0.000	0.000
110	D	371	ILE	0	0.067	-0.131	30.287	-0.008	-0.008	0.000	0.000	0.000
111	D	371	ILE	0	-0.044	0.121	33.589	0.000	0.000	0.000	0.000	0.000
112	D	372	TRP	0	0.052	-0.103	29.223	0.009	0.009	0.000	0.000	0.000
113	D	372	TRP	0	-0.059	0.075	27.028	0.004	0.004	0.000	0.000	0.000
114	D	373	ALA	0	0.100	-0.093	30.620	-0.006	-0.006	0.000	0.000	0.000
115	D	373	ALA	0	-0.049	0.102	32.680	0.001	0.001	0.000	0.000	0.000
116	D	374	VAL	0	0.017	-0.118	30.780	0.005	0.005	0.000	0.000	0.000
117	D	374	VAL	0	-0.075	0.108	30.015	-0.001	-0.001	0.000	0.000	0.000
118	D	375	LYS	0	0.143	-0.129	31.114	0.000	0.000	0.000	0.000	0.000
119	D	375	LYS	1	0.909	1.134	30.373	-0.025	-0.025	0.000	0.000	0.000
120	D	376	LYS	0	0.110	-0.108	32.954	-0.006	-0.006	0.000	0.000	0.000
121	D	376	LYS	1	0.768	1.018	36.900	-0.003	-0.003	0.000	0.000	0.000
122	D	377	ASP	0	-0.008	-0.130	33.251	-0.005	-0.005	0.000	0.000	0.000
123	D	377	ASP	-1	-0.861	-0.804	31.441	0.000	0.000	0.000	0.000	0.000
124	D	378	SER	0	-0.032	-0.101	29.924	-0.006	-0.006	0.000	0.000	0.000
125	D	378	SER	0	0.019	0.107	29.257	0.001	0.001	0.000	0.000	0.000
126	D	379	SER	0	-0.018	-0.119	31.056	-0.007	-0.007	0.000	0.000	0.000
127	D	379	SER	0	-0.033	0.068	34.496	0.000	0.000	0.000	0.000	0.000
128	D	380	LYS	0	0.122	-0.057	33.390	-0.004	-0.004	0.000	0.000	0.000
129	D	380	LYS	1	0.863	1.068	35.077	0.039	0.039	0.000	0.000	0.000
130	D	381	ARG	0	0.104	-0.093	30.747	-0.003	-0.003	0.000	0.000	0.000
131	D	381	ARG	1	0.779	1.012	26.540	0.089	0.089	0.000	0.000	0.000
132	D	382	ILE	0	0.084	-0.087	29.198	-0.010	-0.010	0.000	0.000	0.000
133	D	382	ILE	0	-0.077	0.110	27.591	0.001	0.001	0.000	0.000	0.000
134	D	383	SER	0	0.111	-0.060	30.107	-0.005	-0.005	0.000	0.000	0.000
135	D	383	SER	0	-0.076	0.031	34.560	0.001	0.001	0.000	0.000	0.000
136	D	384	ASP	0	0.005	-0.109	33.373	0.000	0.000	0.000	0.000	0.000
137	D	384	ASP	-1	-0.889	-0.828	32.632	-0.070	-0.070	0.000	0.000	0.000
138	D	385	ALA	0	0.101	-0.086	28.951	-0.003	-0.003	0.000	0.000	0.000
139	D	385	ALA	0	-0.072	0.088	28.093	-0.001	-0.001	0.000	0.000	0.000
140	D	386	TYR	0	0.062	-0.101	29.995	-0.009	-0.009	0.000	0.000	0.000
141	D	386	TYR	0	-0.102	0.091	29.861	0.003	0.003	0.000	0.000	0.000
142	D	387	LYS	0	0.057	-0.109	30.928	-0.001	-0.001	0.000	0.000	0.000
143	D	387	LYS	1	0.719	0.965	35.006	0.043	0.043	0.000	0.000	0.000
144	D	388	LYS	0	0.011	-0.070	31.992	0.002	0.002	0.000	0.000	0.000
145	D	388	LYS	1	0.711	0.961	31.744	0.076	0.076	0.000	0.000	0.000
146	D	389	ALA	0	0.093	-0.103	27.842	-0.004	-0.004	0.000	0.000	0.000
147	D	389	ALA	0	-0.084	0.093	26.866	-0.002	-0.002	0.000	0.000	0.000
148	D	390	SER	0	0.024	-0.070	25.762	0.011	0.011	0.000	0.000	0.000
149	D	390	SER	0	-0.077	0.053	25.124	0.003	0.003	0.000	0.000	0.000
150	D	391	VAL	0	0.089	-0.096	24.820	-0.017	-0.017	0.000	0.000	0.000
151	D	391	VAL	0	-0.085	0.128	25.490	0.001	0.001	0.000	0.000	0.000
152	D	392	TYR	0	0.061	-0.105	21.266	0.014	0.014	0.000	0.000	0.000
153	D	392	TYR	0	-0.115	0.081	20.689	0.000	0.000	0.000	0.000	0.000
154	D	393	PHE	0	0.082	-0.111	22.239	-0.012	-0.012	0.000	0.000	0.000
155	D	393	PHE	0	-0.035	0.113	23.368	0.002	0.002	0.000	0.000	0.000
156	D	394	ILE	0	0.121	-0.084	17.897	0.006	0.006	0.000	0.000	0.000
157	D	394	ILE	0	-0.094	0.096	15.618	-0.004	-0.004	0.000	0.000	0.000
158	D	395	PHE	0	0.074	-0.074	19.139	-0.005	-0.005	0.000	0.000	0.000
159	D	395	PHE	0	-0.132	0.060	20.575	0.000	0.000	0.000	0.000	0.000
160	D	396	VAL	0	0.062	-0.112	18.371	0.024	0.024	0.000	0.000	0.000
161	D	396	VAL	0	-0.037	0.129	16.477	-0.001	-0.001	0.000	0.000	0.000
162	D	397	ALA	0	0.160	-0.077	19.148	-0.029	-0.029	0.000	0.000	0.000
163	D	397	ALA	0	-0.124	0.085	20.387	0.004	0.004	0.000	0.000	0.000
164	D	398	GLN	0	0.102	-0.094	20.616	0.022	0.022	0.000	0.000	0.000
165	D	398	GLN	0	-0.071	0.111	23.595	-0.014	-0.014	0.000	0.000	0.000
166	D	399	GLN	0	0.121	-0.091	22.655	0.001	0.001	0.000	0.000	0.000
167	D	399	GLN	0	-0.116	0.090	24.168	0.003	0.003	0.000	0.000	0.000
168	D	400	THR	0	-0.022	-0.099	20.288	0.000	0.000	0.000	0.000	0.000
169	D	400	THR	0	-0.043	0.047	19.370	-0.013	-0.013	0.000	0.000	0.000
170	D	401	TYR	0	0.071	-0.070	17.201	0.045	0.045	0.000	0.000	0.000
171	D	401	TYR	0	-0.089	0.086	16.263	0.005	0.005	0.000	0.000	0.000
172	D	402	ASN	0	0.093	-0.127	15.772	0.045	0.045	0.000	0.000	0.000
173	D	402	ASN	0	-0.081	0.070	17.865	0.022	0.022	0.000	0.000	0.000
174	D	403	ALA	0	0.147	-0.054	14.608	-0.058	-0.058	0.000	0.000	0.000
175	D	403	ALA	0	-0.076	0.115	13.879	0.003	0.003	0.000	0.000	0.000
176	D	404	LEU	0	0.005	-0.133	15.945	0.032	0.032	0.000	0.000	0.000
177	D	404	LEU	0	-0.099	0.114	19.759	-0.006	-0.006	0.000	0.000	0.000
178	D	405	GLY	0	0.085	-0.102	17.652	-0.004	-0.004	0.000	0.000	0.000
179	D	406	TYR	0	0.026	0.013	18.244	0.001	0.001	0.000	0.000	0.000
180	D	406	TYR	0	-0.060	0.066	14.821	-0.020	-0.020	0.000	0.000	0.000
181	D	407	ALA	0	0.116	-0.115	19.388	0.002	0.002	0.000	0.000	0.000
182	D	407	ALA	0	-0.054	0.128	23.343	0.003	0.003	0.000	0.000	0.000
183	D	408	GLN	0	0.124	-0.069	22.579	-0.009	-0.009	0.000	0.000	0.000
184	D	408	GLN	0	-0.112	0.092	23.998	0.002	0.002	0.000	0.000	0.000
185	D	409	VAL	0	0.089	-0.119	24.698	0.013	0.013	0.000	0.000	0.000
186	D	409	VAL	0	-0.072	0.136	26.184	0.000	0.000	0.000	0.000	0.000
187	D	410	VAL	0	0.001	-0.107	27.911	-0.009	-0.009	0.000	0.000	0.000
188	D	410	VAL	0	-0.120	0.088	28.531	0.000	0.000	0.000	0.000	0.000
189	D	411	SER	0	0.033	-0.097	30.877	0.001	0.001	0.000	0.000	0.000
190	D	411	SER	0	-0.048	0.044	34.512	0.003	0.003	0.000	0.000	0.000
191	D	412	ASP	0	0.159	-0.038	32.809	-0.001	-0.001	0.000	0.000	0.000
192	D	412	ASP	-1	-0.847	-0.753	35.477	-0.037	-0.037	0.000	0.000	0.000
193	D	413	LEU	0	0.058	-0.117	35.085	0.003	0.003	0.000	0.000	0.000
194	D	413	LEU	0	-0.100	0.104	32.447	0.000	0.000	0.000	0.000	0.000
195	D	414	ASN	0	0.102	-0.081	35.929	-0.002	-0.002	0.000	0.000	0.000
196	D	414	ASN	0	-0.074	0.117	38.379	0.001	0.001	0.000	0.000	0.000
197	D	415	SER	0	0.082	-0.080	38.965	0.003	0.003	0.000	0.000	0.000
198	D	415	SER	0	-0.046	0.069	41.259	-0.001	-0.001	0.000	0.000	0.000
199	D	416	THR	0	-0.033	-0.096	40.845	0.003	0.003	0.000	0.000	0.000
200	D	416	THR	0	-0.056	0.046	42.793	0.000	0.000	0.000	0.000	0.000
201	D	417	GLU	0	0.069	-0.061	39.543	0.002	0.002	0.000	0.000	0.000
202	D	417	GLU	-1	-1.061	-0.895	38.938	0.001	0.001	0.000	0.000	0.000
203	D	418	LEU	0	0.081	-0.139	37.164	-0.002	-0.002	0.000	0.000	0.000
204	D	418	LEU	0	-0.072	0.137	36.362	0.000	0.000	0.000	0.000	0.000
205	D	419	PRO	0	0.001	-0.096	33.657	0.001	0.001	0.000	0.000	0.000
206	D	420	PHE	0	0.126	0.042	36.813	-0.001	-0.001	0.000	0.000	0.000
207	D	420	PHE	0	-0.068	0.073	35.968	0.001	0.001	0.000	0.000	0.000
208	D	421	TRP	0	0.064	-0.071	35.197	-0.001	-0.001	0.000	0.000	0.000
209	D	421	TRP	0	-0.110	0.077	30.542	0.001	0.001	0.000	0.000	0.000
210	D	422	SER	0	-0.023	-0.075	35.624	0.004	0.004	0.000	0.000	0.000
211	D	422	SER	0	-0.047	0.039	35.839	-0.002	-0.002	0.000	0.000	0.000
212	D	423	ASP	0	0.115	-0.066	36.563	0.001	0.001	0.000	0.000	0.000
213	D	423	ASP	-1	-0.867	-0.787	35.966	0.028	0.028	0.000	0.000	0.000
214	D	424	SER	0	0.072	-0.063	38.778	-0.003	-0.003	0.000	0.000	0.000
215	D	424	SER	0	-0.031	0.069	41.258	0.001	0.001	0.000	0.000	0.000
216	D	425	SER	0	0.012	-0.102	36.212	-0.005	-0.005	0.000	0.000	0.000
217	D	425	SER	0	-0.058	0.046	35.329	0.001	0.001	0.000	0.000	0.000
218	D	426	HIS	0	0.012	-0.105	35.352	-0.004	-0.004	0.000	0.000	0.000
219	D	426	HIS	0	-0.012	0.140	32.178	-0.001	-0.001	0.000	0.000	0.000
220	D	427	ALA	0	0.085	-0.116	35.747	0.001	0.001	0.000	0.000	0.000
221	D	427	ALA	0	-0.058	0.103	36.099	-0.001	-0.001	0.000	0.000	0.000
222	D	428	GLY	0	-0.039	-0.112	35.988	-0.001	-0.001	0.000	0.000	0.000
223	D	429	GLY	0	0.014	0.017	34.215	0.002	0.002	0.000	0.000	0.000
224	D	430	VAL	0	0.009	-0.015	31.824	-0.003	-0.003	0.000	0.000	0.000
225	D	430	VAL	0	-0.055	0.101	29.855	-0.001	-0.001	0.000	0.000	0.000
226	D	431	ARG	0	0.182	-0.065	31.923	0.006	0.006	0.000	0.000	0.000
227	D	431	ARG	1	0.875	1.068	32.723	0.014	0.014	0.000	0.000	0.000
228	D	432	ILE	0	-0.012	-0.115	27.624	-0.008	-0.008	0.000	0.000	0.000
229	D	432	ILE	0	-0.069	0.102	25.851	0.000	0.000	0.000	0.000	0.000
230	D	433	LYS	0	0.173	-0.085	26.848	0.008	0.008	0.000	0.000	0.000
231	D	433	LYS	1	0.792	1.046	24.861	0.055	0.055	0.000	0.000	0.000
232	D	434	TRP	0	0.091	-0.117	23.583	-0.014	-0.014	0.000	0.000	0.000
233	D	434	TRP	0	-0.093	0.101	21.659	0.004	0.004	0.000	0.000	0.000
234	D	435	ILE	0	0.032	-0.097	20.536	0.002	0.002	0.000	0.000	0.000
235	D	435	ILE	0	-0.127	0.082	19.042	-0.004	-0.004	0.000	0.000	0.000
236	D	436	LYS	0	0.034	-0.159	17.534	-0.001	-0.001	0.000	0.000	0.000
237	D	436	LYS	1	0.913	1.104	15.909	0.006	0.006	0.000	0.000	0.000
238	D	437	THR	0	0.027	-0.061	19.063	-0.006	-0.006	0.000	0.000	0.000
239	D	437	THR	0	-0.031	0.074	21.751	0.003	0.003	0.000	0.000	0.000
240	D	438	CYS	0	0.040	-0.110	17.173	-0.002	-0.002	0.000	0.000	0.000
241	D	438	CYS	0	-0.126	0.081	16.416	0.004	0.004	0.000	0.000	0.000
242	D	439	ASN	0	0.167	-0.061	18.155	-0.027	-0.027	0.000	0.000	0.000
243	D	439	ASN	0	-0.087	0.087	20.046	0.014	0.014	0.000	0.000	0.000
244	D	440	LEU	0	-0.012	-0.121	14.663	-0.005	-0.005	0.000	0.000	0.000
245	D	440	LEU	0	-0.055	0.106	13.816	0.011	0.011	0.000	0.000	0.000
246	D	441	PHE	0	0.157	-0.078	13.972	-0.062	-0.062	0.000	0.000	0.000
247	D	441	PHE	0	-0.050	0.139	12.700	0.030	0.030	0.000	0.000	0.000
248	D	442	SER	0	0.010	-0.082	9.709	0.147	0.147	0.000	0.000	0.000
249	D	442	SER	0	-0.046	0.061	7.962	0.102	0.102	0.000	0.000	0.000
250	D	443	ALA	0	0.153	-0.071	9.223	-0.285	-0.285	0.000	0.000	0.000
251	D	443	ALA	0	-0.068	0.106	8.169	0.062	0.062	0.000	0.000	0.000
252	D	444	GLU	0	0.137	-0.096	6.950	-0.170	-0.170	0.000	0.000	0.000
253	D	444	GLU	-1	-0.789	-0.712	4.854	-1.492	-1.527	-0.001	-0.018	0.054
254	D	445	ILE	0	0.059	-0.090	8.351	-0.275	-0.275	0.000	0.000	0.000
255	D	445	ILE	0	-0.087	0.078	9.522	0.011	0.011	0.000	0.000	0.000
256	D	446	SER	0	0.089	-0.062	10.962	-0.127	-0.127	0.000	0.000	0.000
257	D	446	SER	0	-0.015	0.084	12.991	0.011	0.011	0.000	0.000	0.000
258	D	447	GLU	0	0.071	-0.096	11.360	-0.058	-0.058	0.000	0.000	0.000
259	D	447	GLU	-1	-1.034	-0.855	9.673	0.145	0.145	0.000	0.000	0.000
260	D	448	ILE	0	0.072	-0.085	11.853	-0.049	-0.049	0.000	0.000	0.000
261	D	448	ILE	0	-0.130	0.056	9.406	-0.023	-0.023	0.000	0.000	0.000
262	D	449	VAL	0	0.109	-0.096	13.275	-0.044	-0.044	0.000	0.000	0.000
263	D	449	VAL	0	-0.113	0.092	14.844	0.001	0.001	0.000	0.000	0.000
264	D	450	SER	0	0.041	-0.115	15.912	-0.026	-0.026	0.000	0.000	0.000
265	D	450	SER	0	-0.042	0.053	15.995	0.017	0.017	0.000	0.000	0.000
266	D	451	HIS	0	-0.009	-0.050	16.547	0.010	0.010	0.000	0.000	0.000
267	D	451	HIS	0	-0.090	0.073	14.321	-0.018	-0.018	0.000	0.000	0.000
268	D	452	MET	0	0.150	-0.046	17.842	-0.034	-0.034	0.000	0.000	0.000
269	D	452	MET	0	-0.095	0.079	16.554	0.009	0.009	0.000	0.000	0.000
270	D	453	ASP	0	0.071	-0.103	18.830	-0.026	-0.026	0.000	0.000	0.000
271	D	453	ASP	-1	-0.898	-0.766	23.265	-0.043	-0.043	0.000	0.000	0.000
272	D	454	HIS	0	-0.006	-0.110	21.637	0.011	0.011	0.000	0.000	0.000
273	D	454	HIS	0	-0.121	0.070	23.760	-0.007	-0.007	0.000	0.000	0.000
274	D	455	GLY	0	0.025	-0.113	19.450	0.005	0.005	0.000	0.000	0.000
275	D	456	SER	0	0.025	0.029	20.533	0.019	0.019	0.000	0.000	0.000
276	D	456	SER	0	-0.042	0.052	24.034	0.004	0.004	0.000	0.000	0.000
277	D	457	GLU	0	0.082	-0.086	20.703	-0.018	-0.018	0.000	0.000	0.000
278	D	457	GLU	-1	-0.964	-0.829	21.495	0.082	0.082	0.000	0.000	0.000
279	D	458	ALA	0	0.084	-0.118	20.455	-0.017	-0.017	0.000	0.000	0.000
280	D	458	ALA	0	-0.083	0.092	19.611	0.000	0.000	0.000	0.000	0.000
281	D	459	ARG	0	0.123	-0.094	21.648	0.016	0.016	0.000	0.000	0.000
282	D	459	ARG	1	0.692	0.954	25.837	0.032	0.032	0.000	0.000	0.000
283	D	460	ASP	0	0.092	-0.136	24.351	-0.011	-0.011	0.000	0.000	0.000
284	D	460	ASP	-1	-0.907	-0.798	25.873	0.026	0.026	0.000	0.000	0.000
285	D	461	GLY	0	-0.032	-0.103	24.897	-0.005	-0.005	0.000	0.000	0.000
286	D	462	MET	0	0.065	-0.016	24.599	-0.009	-0.009	0.000	0.000	0.000
287	D	462	MET	0	-0.124	0.118	21.991	0.007	0.007	0.000	0.000	0.000
288	D	463	GLU	0	0.049	-0.117	23.226	0.004	0.004	0.000	0.000	0.000
289	D	463	GLU	-1	-0.821	-0.730	23.130	-0.111	-0.111	0.000	0.000	0.000
290	D	464	MET	0	0.064	-0.078	18.902	0.007	0.007	0.000	0.000	0.000
291	D	464	MET	0	-0.129	0.089	17.297	-0.006	-0.006	0.000	0.000	0.000
292	D	465	MET	0	0.084	-0.127	18.359	0.015	0.015	0.000	0.000	0.000
293	D	465	MET	0	-0.075	0.115	16.582	-0.016	-0.016	0.000	0.000	0.000
294	D	466	TYR	0	0.062	-0.102	17.448	-0.003	-0.003	0.000	0.000	0.000
295	D	466	TYR	0	-0.073	0.089	16.394	0.000	0.000	0.000	0.000	0.000
296	D	467	ASP	0	0.061	-0.126	14.185	0.014	0.014	0.000	0.000	0.000
297	D	467	ASP	-1	-0.808	-0.737	13.108	-0.549	-0.549	0.000	0.000	0.000
298	D	468	GLU	0	0.092	-0.123	12.748	-0.121	-0.121	0.000	0.000	0.000
299	D	468	GLU	-1	-0.858	-0.762	14.333	-0.207	-0.207	0.000	0.000	0.000
300	D	469	GLY	0	0.061	-0.098	13.396	0.024	0.024	0.000	0.000	0.000
301	D	470	SER	0	0.056	0.017	13.745	0.048	0.048	0.000	0.000	0.000
302	D	470	SER	0	-0.068	0.072	13.448	-0.017	-0.017	0.000	0.000	0.000
303	D	471	ARG	0	0.089	-0.096	9.693	-0.014	-0.014	0.000	0.000	0.000
304	D	471	ARG	1	0.737	0.985	3.071	3.473	3.947	0.007	-0.194	-0.287
305	D	472	LEU	0	0.046	-0.111	9.425	-0.002	-0.002	0.000	0.000	0.000
306	D	472	LEU	0	-0.025	0.126	11.164	0.022	0.022	0.000	0.000	0.000
307	D	473	CYS	0	0.115	-0.126	11.578	0.111	0.111	0.000	0.000	0.000
308	D	473	CYS	0	-0.147	0.092	13.794	0.015	0.015	0.000	0.000	0.000
309	D	474	THR	0	-0.011	-0.117	9.346	0.154	0.154	0.000	0.000	0.000
310	D	474	THR	0	-0.056	0.073	7.669	-0.046	-0.046	0.000	0.000	0.000
311	D	475	LEU	0	0.056	-0.108	7.390	0.018	0.018	0.000	0.000	0.000
312	D	475	LEU	0	-0.097	0.105	4.993	0.129	0.129	0.000	0.000	0.000
313	D	476	ILE	0	0.118	-0.075	8.283	0.266	0.266	0.000	0.000	0.000
314	D	476	ILE	0	-0.084	0.087	12.420	0.002	0.002	0.000	0.000	0.000
315	D	477	ASN	0	0.012	-0.097	11.553	0.087	0.087	0.000	0.000	0.000
316	D	477	ASN	0	-0.098	0.074	11.156	0.039	0.039	0.000	0.000	0.000
317	D	478	TYR	0	0.161	-0.051	7.654	-0.013	-0.013	0.000	0.000	0.000
318	D	478	TYR	0	-0.066	0.092	5.468	0.182	0.182	0.000	0.000	0.000
319	D	479	ALA	0	0.130	-0.084	9.169	0.083	0.083	0.000	0.000	0.000
320	D	479	ALA	0	-0.066	0.100	10.196	0.003	0.003	0.000	0.000	0.000
321	D	480	ILE	0	0.084	-0.102	10.864	0.039	0.039	0.000	0.000	0.000
322	D	480	ILE	0	-0.104	0.096	14.306	-0.010	-0.010	0.000	0.000	0.000
323	D	481	MET	0	0.074	-0.119	12.219	-0.014	-0.014	0.000	0.000	0.000
324	D	481	MET	0	-0.110	0.100	11.307	-0.014	-0.014	0.000	0.000	0.000
325	D	482	LYS	0	0.116	-0.053	10.463	-0.050	-0.050	0.000	0.000	0.000
326	D	482	LYS	1	0.795	1.035	7.790	-1.655	-1.655	0.000	0.000	0.000
327	D	483	ARG	0	0.058	-0.097	11.484	0.003	0.003	0.000	0.000	0.000
328	D	483	ARG	1	0.857	1.062	14.705	-0.450	-0.450	0.000	0.000	0.000
329	D	484	ILE	0	-0.112	-0.152	14.677	-0.034	-0.034	0.000	0.000	0.000
330	D	484	ILE	0	0.015	0.019	15.988	-0.008	-0.008	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:314:PRO)