FMO DATABASE

FMODB ID: N9VNQ

Calculation Name: 3ODW-B-Xray372

Preferred Name: Rho guanine nucleotide exchange factor 1

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3ODW

Chain ID: B

ChEMBL ID: CHEMBL4295918

UniProt ID: Q92888

Base Structure: X-ray

Registration Date: 2023-06-21

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	341
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5233584.007583
FMO2-HF: Nuclear repulsion	5092735.838965
FMO2-HF: Total energy	-140848.168619
FMO2-MP2: Total energy	-141256.789141

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(B:411:PRO)

Summations of interaction energy for fragment #1(B:411: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.
-6.177	-0.674	0.616	-2.165	-3.955	0

Interaction energy analysis for fragmet #1(B:411:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.080 / q_NPA : 0.020

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	B	413	SER	0	0.065	0.046	3.036	-2.289	0.416	0.185	-1.295	-1.595	-0.003
4	B	414	GLN	0	0.036	0.003	2.681	-2.528	-0.179	0.431	-0.752	-2.029	0.003
5	B	415	VAL	0	-0.067	-0.024	4.162	-1.068	-0.619	0.000	-0.118	-0.331	0.000
6	B	416	LYS	1	0.850	0.900	6.420	-0.280	-0.280	0.000	0.000	0.000	0.000
7	B	417	ARG	1	0.880	0.923	7.389	-0.448	-0.448	0.000	0.000	0.000	0.000
8	B	418	GLN	0	0.037	0.014	8.638	-0.055	-0.055	0.000	0.000	0.000	0.000
9	B	419	GLU	-1	-0.834	-0.893	10.062	0.084	0.084	0.000	0.000	0.000	0.000
10	B	420	VAL	0	-0.007	-0.002	12.196	-0.049	-0.049	0.000	0.000	0.000	0.000
11	B	421	ILE	0	0.037	0.029	12.069	-0.042	-0.042	0.000	0.000	0.000	0.000
12	B	422	SER	0	-0.035	-0.027	13.947	-0.038	-0.038	0.000	0.000	0.000	0.000
13	B	423	GLU	-1	-0.849	-0.917	16.438	0.076	0.076	0.000	0.000	0.000	0.000
14	B	424	LEU	0	0.014	0.040	17.835	-0.021	-0.021	0.000	0.000	0.000	0.000
15	B	425	LEU	0	0.054	0.039	19.336	-0.017	-0.017	0.000	0.000	0.000	0.000
16	B	426	VAL	0	0.007	-0.006	20.024	-0.016	-0.016	0.000	0.000	0.000	0.000
17	B	427	THR	0	-0.047	-0.062	21.812	-0.014	-0.014	0.000	0.000	0.000	0.000
18	B	428	GLU	-1	-0.691	-0.789	23.751	0.061	0.061	0.000	0.000	0.000	0.000
19	B	429	ALA	0	0.017	0.009	25.285	-0.008	-0.008	0.000	0.000	0.000	0.000
20	B	430	ALA	0	-0.098	-0.063	26.522	-0.007	-0.007	0.000	0.000	0.000	0.000
21	B	431	HIS	0	0.005	-0.001	28.113	-0.004	-0.004	0.000	0.000	0.000	0.000
22	B	432	VAL	0	0.053	0.029	29.622	-0.005	-0.005	0.000	0.000	0.000	0.000
23	B	433	ARG	1	0.932	0.975	28.041	-0.060	-0.060	0.000	0.000	0.000	0.000
24	B	434	MET	0	-0.061	-0.020	32.431	-0.004	-0.004	0.000	0.000	0.000	0.000
25	B	435	LEU	0	0.042	0.020	33.117	-0.003	-0.003	0.000	0.000	0.000	0.000
26	B	436	ARG	1	0.897	0.933	34.984	-0.042	-0.042	0.000	0.000	0.000	0.000
27	B	437	VAL	0	-0.066	-0.022	36.682	-0.002	-0.002	0.000	0.000	0.000	0.000
28	B	438	LEU	0	0.013	0.005	38.515	-0.002	-0.002	0.000	0.000	0.000	0.000
29	B	439	HIS	1	0.808	0.878	40.024	-0.030	-0.030	0.000	0.000	0.000	0.000
30	B	440	ASP	-1	-0.773	-0.864	40.661	0.029	0.029	0.000	0.000	0.000	0.000
31	B	441	LEU	0	-0.044	-0.027	41.708	-0.001	-0.001	0.000	0.000	0.000	0.000
32	B	442	PHE	0	-0.031	-0.021	41.939	-0.001	-0.001	0.000	0.000	0.000	0.000
33	B	443	PHE	0	0.018	0.013	44.299	-0.001	-0.001	0.000	0.000	0.000	0.000
34	B	444	GLN	0	-0.028	-0.024	45.773	0.000	0.000	0.000	0.000	0.000	0.000
35	B	445	PRO	0	0.063	0.023	47.019	-0.001	-0.001	0.000	0.000	0.000	0.000
36	B	446	MET	0	-0.071	-0.027	47.227	-0.001	-0.001	0.000	0.000	0.000	0.000
37	B	447	ALA	0	0.010	0.013	50.574	-0.001	-0.001	0.000	0.000	0.000	0.000
38	B	448	GLU	-1	-0.869	-0.921	50.745	0.019	0.019	0.000	0.000	0.000	0.000
39	B	449	CYS	0	-0.071	-0.025	53.383	-0.001	-0.001	0.000	0.000	0.000	0.000
40	B	450	LEU	0	0.027	0.008	55.631	-0.001	-0.001	0.000	0.000	0.000	0.000
41	B	451	PHE	0	-0.039	-0.015	53.180	-0.001	-0.001	0.000	0.000	0.000	0.000
42	B	452	PHE	0	-0.003	-0.003	51.562	0.000	0.000	0.000	0.000	0.000	0.000
43	B	453	PRO	0	0.031	0.039	55.340	0.000	0.000	0.000	0.000	0.000	0.000
44	B	454	LEU	0	0.054	0.018	51.063	0.001	0.001	0.000	0.000	0.000	0.000
45	B	455	GLU	-1	-0.882	-0.952	51.957	0.016	0.016	0.000	0.000	0.000	0.000
46	B	456	GLU	-1	-0.901	-0.959	52.000	0.015	0.015	0.000	0.000	0.000	0.000
47	B	457	LEU	0	0.011	0.017	48.780	0.001	0.001	0.000	0.000	0.000	0.000
48	B	458	GLN	0	0.000	-0.015	47.539	0.002	0.002	0.000	0.000	0.000	0.000
49	B	459	ASN	0	-0.086	-0.052	47.055	0.000	0.000	0.000	0.000	0.000	0.000
50	B	460	ILE	0	0.000	0.014	46.334	0.000	0.000	0.000	0.000	0.000	0.000
51	B	461	PHE	0	0.000	-0.010	42.688	0.001	0.001	0.000	0.000	0.000	0.000
52	B	462	PRO	0	-0.018	0.001	42.289	0.001	0.001	0.000	0.000	0.000	0.000
53	B	463	SER	0	-0.069	-0.045	40.204	-0.001	-0.001	0.000	0.000	0.000	0.000
54	B	464	LEU	0	0.018	0.027	38.609	0.001	0.001	0.000	0.000	0.000	0.000
55	B	465	ASP	-1	-0.787	-0.891	38.907	0.029	0.029	0.000	0.000	0.000	0.000
56	B	466	GLU	-1	-0.820	-0.903	38.269	0.033	0.033	0.000	0.000	0.000	0.000
57	B	467	LEU	0	-0.029	-0.017	34.362	0.002	0.002	0.000	0.000	0.000	0.000
58	B	468	ILE	0	-0.035	-0.021	34.357	0.003	0.003	0.000	0.000	0.000	0.000
59	B	469	GLU	-1	-0.790	-0.861	33.930	0.042	0.042	0.000	0.000	0.000	0.000
60	B	470	VAL	0	0.000	0.003	32.751	0.003	0.003	0.000	0.000	0.000	0.000
61	B	471	HIS	1	0.741	0.838	28.805	-0.049	-0.049	0.000	0.000	0.000	0.000
62	B	472	SER	0	-0.018	-0.039	29.133	0.005	0.005	0.000	0.000	0.000	0.000
63	B	473	LEU	0	0.060	0.038	29.622	0.004	0.004	0.000	0.000	0.000	0.000
64	B	474	PHE	0	-0.024	-0.016	22.155	0.004	0.004	0.000	0.000	0.000	0.000
65	B	475	LEU	0	0.003	0.002	24.958	0.009	0.009	0.000	0.000	0.000	0.000
66	B	476	ASP	-1	-0.870	-0.935	25.315	0.066	0.066	0.000	0.000	0.000	0.000
67	B	477	ARG	1	0.802	0.891	24.783	-0.053	-0.053	0.000	0.000	0.000	0.000
68	B	478	LEU	0	-0.004	-0.002	19.727	0.009	0.009	0.000	0.000	0.000	0.000
69	B	479	MET	0	-0.026	-0.022	21.221	0.012	0.012	0.000	0.000	0.000	0.000
70	B	480	LYS	1	0.872	0.928	22.668	-0.065	-0.065	0.000	0.000	0.000	0.000
71	B	481	ARG	1	0.774	0.840	17.632	-0.117	-0.117	0.000	0.000	0.000	0.000
72	B	482	ARG	1	0.836	0.926	13.702	-0.226	-0.226	0.000	0.000	0.000	0.000
73	B	483	GLN	0	-0.049	-0.023	18.614	0.004	0.004	0.000	0.000	0.000	0.000
74	B	484	GLU	-1	-0.783	-0.862	20.279	0.081	0.081	0.000	0.000	0.000	0.000
75	B	485	SER	0	-0.020	-0.015	15.004	0.001	0.001	0.000	0.000	0.000	0.000
76	B	486	GLY	0	-0.044	-0.012	15.975	0.019	0.019	0.000	0.000	0.000	0.000
77	B	487	TYR	0	-0.055	-0.047	13.023	-0.028	-0.028	0.000	0.000	0.000	0.000
78	B	488	LEU	0	-0.082	-0.031	7.480	0.026	0.026	0.000	0.000	0.000	0.000
79	B	489	ILE	0	-0.054	-0.052	10.629	-0.018	-0.018	0.000	0.000	0.000	0.000
80	B	490	GLU	-1	-0.798	-0.893	10.647	0.320	0.320	0.000	0.000	0.000	0.000
81	B	491	GLU	-1	-0.875	-0.906	12.193	0.049	0.049	0.000	0.000	0.000	0.000
82	B	492	ILE	0	-0.024	-0.009	14.811	-0.001	-0.001	0.000	0.000	0.000	0.000
83	B	493	GLY	0	0.050	0.005	16.619	-0.013	-0.013	0.000	0.000	0.000	0.000
84	B	494	ASP	-1	-0.765	-0.851	18.200	0.087	0.087	0.000	0.000	0.000	0.000
85	B	495	VAL	0	-0.033	-0.016	20.475	-0.009	-0.009	0.000	0.000	0.000	0.000
86	B	496	LEU	0	-0.040	-0.020	17.677	-0.006	-0.006	0.000	0.000	0.000	0.000
87	B	497	LEU	0	0.072	0.034	21.750	-0.007	-0.007	0.000	0.000	0.000	0.000
88	B	498	ALA	0	-0.056	-0.023	23.961	-0.006	-0.006	0.000	0.000	0.000	0.000
89	B	499	ARG	1	0.826	0.900	25.720	-0.064	-0.064	0.000	0.000	0.000	0.000
90	B	500	PHE	0	-0.029	-0.005	23.068	-0.003	-0.003	0.000	0.000	0.000	0.000
91	B	501	ASP	-1	-0.773	-0.869	26.364	0.037	0.037	0.000	0.000	0.000	0.000
92	B	502	GLY	0	-0.006	-0.004	28.219	0.000	0.000	0.000	0.000	0.000	0.000
93	B	503	ALA	0	-0.030	-0.019	31.541	0.000	0.000	0.000	0.000	0.000	0.000
94	B	504	GLU	-1	-0.808	-0.888	30.353	0.044	0.044	0.000	0.000	0.000	0.000
95	B	505	GLY	0	0.030	0.031	30.153	0.001	0.001	0.000	0.000	0.000	0.000
96	B	506	SER	0	-0.031	-0.036	30.736	-0.002	-0.002	0.000	0.000	0.000	0.000
97	B	507	TRP	0	-0.091	-0.060	34.351	-0.003	-0.003	0.000	0.000	0.000	0.000
98	B	508	PHE	0	0.031	0.005	29.188	-0.001	-0.001	0.000	0.000	0.000	0.000
99	B	509	GLN	0	0.059	0.034	32.849	0.000	0.000	0.000	0.000	0.000	0.000
100	B	510	LYS	1	0.918	0.984	34.027	-0.026	-0.026	0.000	0.000	0.000	0.000
101	B	511	ILE	0	-0.036	-0.017	35.931	-0.002	-0.002	0.000	0.000	0.000	0.000
102	B	512	SER	0	0.032	-0.008	33.021	-0.001	-0.001	0.000	0.000	0.000	0.000
103	B	513	SER	0	0.000	-0.016	35.292	-0.002	-0.002	0.000	0.000	0.000	0.000
104	B	514	ARG	1	0.908	0.973	37.464	-0.026	-0.026	0.000	0.000	0.000	0.000
105	B	515	PHE	0	-0.023	-0.009	37.338	-0.001	-0.001	0.000	0.000	0.000	0.000
106	B	516	CYS	0	0.024	0.005	35.478	0.000	0.000	0.000	0.000	0.000	0.000
107	B	517	SER	0	-0.017	-0.035	38.218	-0.001	-0.001	0.000	0.000	0.000	0.000
108	B	518	ARG	1	0.860	0.937	41.203	-0.021	-0.021	0.000	0.000	0.000	0.000
109	B	519	GLN	0	0.055	0.035	37.403	0.001	0.001	0.000	0.000	0.000	0.000
110	B	520	SER	0	-0.047	-0.066	41.578	0.000	0.000	0.000	0.000	0.000	0.000
111	B	521	PHE	0	0.051	0.015	44.150	-0.001	-0.001	0.000	0.000	0.000	0.000
112	B	522	ALA	0	0.038	0.018	43.939	-0.001	-0.001	0.000	0.000	0.000	0.000
113	B	523	LEU	0	-0.034	-0.016	41.317	-0.001	-0.001	0.000	0.000	0.000	0.000
114	B	524	GLU	-1	-0.946	-0.953	45.847	0.016	0.016	0.000	0.000	0.000	0.000
115	B	525	GLN	0	-0.013	-0.027	49.273	-0.001	-0.001	0.000	0.000	0.000	0.000
116	B	526	LEU	0	-0.007	0.003	45.851	-0.001	-0.001	0.000	0.000	0.000	0.000
117	B	527	LYS	1	0.973	0.992	47.357	-0.019	-0.019	0.000	0.000	0.000	0.000
118	B	528	ALA	0	-0.031	-0.019	50.750	-0.001	-0.001	0.000	0.000	0.000	0.000
119	B	529	LYS	1	0.831	0.917	53.201	-0.016	-0.016	0.000	0.000	0.000	0.000
120	B	530	GLN	0	-0.010	-0.020	48.354	0.000	0.000	0.000	0.000	0.000	0.000
121	B	531	ARG	1	0.926	0.964	53.058	-0.015	-0.015	0.000	0.000	0.000	0.000
122	B	532	LYS	1	0.941	0.982	56.352	-0.012	-0.012	0.000	0.000	0.000	0.000
123	B	533	ASP	-1	-0.804	-0.907	57.243	0.014	0.014	0.000	0.000	0.000	0.000
124	B	534	PRO	0	0.048	0.019	57.033	0.001	0.001	0.000	0.000	0.000	0.000
125	B	535	ARG	1	0.881	0.954	57.435	-0.014	-0.014	0.000	0.000	0.000	0.000
126	B	536	PHE	0	-0.001	-0.012	49.951	0.001	0.001	0.000	0.000	0.000	0.000
127	B	537	CYS	0	-0.040	-0.023	52.979	0.001	0.001	0.000	0.000	0.000	0.000
128	B	538	ALA	0	0.026	0.019	52.483	0.001	0.001	0.000	0.000	0.000	0.000
129	B	539	PHE	0	-0.003	0.004	49.124	0.000	0.000	0.000	0.000	0.000	0.000
130	B	540	VAL	0	0.010	0.007	47.249	0.001	0.001	0.000	0.000	0.000	0.000
131	B	541	GLN	0	-0.015	-0.014	47.806	0.001	0.001	0.000	0.000	0.000	0.000
132	B	542	GLU	-1	-0.835	-0.871	48.260	0.020	0.020	0.000	0.000	0.000	0.000
133	B	543	ALA	0	0.058	0.038	46.018	0.001	0.001	0.000	0.000	0.000	0.000
134	B	544	GLU	-1	-0.787	-0.909	43.665	0.024	0.024	0.000	0.000	0.000	0.000
135	B	545	SER	0	-0.115	-0.054	43.304	0.001	0.001	0.000	0.000	0.000	0.000
136	B	546	ARG	1	0.831	0.897	43.811	-0.020	-0.020	0.000	0.000	0.000	0.000
137	B	547	PRO	0	0.033	0.001	39.327	0.001	0.001	0.000	0.000	0.000	0.000
138	B	548	ARG	1	0.786	0.870	37.954	-0.030	-0.030	0.000	0.000	0.000	0.000
139	B	549	CYS	0	0.015	0.018	37.489	0.002	0.002	0.000	0.000	0.000	0.000
140	B	550	ARG	1	0.878	0.937	30.807	-0.042	-0.042	0.000	0.000	0.000	0.000
141	B	551	ARG	1	0.946	0.965	35.667	-0.026	-0.026	0.000	0.000	0.000	0.000
142	B	552	LEU	0	-0.002	0.030	33.819	0.000	0.000	0.000	0.000	0.000	0.000
143	B	553	GLN	0	-0.056	-0.048	38.032	-0.001	-0.001	0.000	0.000	0.000	0.000
144	B	554	LEU	0	0.026	0.006	40.333	0.001	0.001	0.000	0.000	0.000	0.000
145	B	555	LYS	1	0.806	0.877	40.757	-0.024	-0.024	0.000	0.000	0.000	0.000
146	B	556	ASP	-1	-0.780	-0.876	37.023	0.028	0.028	0.000	0.000	0.000	0.000
147	B	557	MET	0	-0.017	-0.010	36.540	0.002	0.002	0.000	0.000	0.000	0.000
148	B	558	ILE	0	0.010	0.017	36.641	0.002	0.002	0.000	0.000	0.000	0.000
149	B	559	PRO	0	0.014	-0.003	36.194	0.001	0.001	0.000	0.000	0.000	0.000
150	B	560	THR	0	-0.031	-0.017	31.425	0.002	0.002	0.000	0.000	0.000	0.000
151	B	561	GLU	-1	-0.757	-0.832	31.699	0.048	0.048	0.000	0.000	0.000	0.000
152	B	562	MET	0	0.068	0.040	31.612	0.003	0.003	0.000	0.000	0.000	0.000
153	B	563	GLN	0	-0.020	-0.009	29.620	0.001	0.001	0.000	0.000	0.000	0.000
154	B	564	ARG	1	0.763	0.874	23.055	-0.076	-0.076	0.000	0.000	0.000	0.000
155	B	565	LEU	0	0.001	0.001	26.682	0.005	0.005	0.000	0.000	0.000	0.000
156	B	566	THR	0	-0.023	-0.028	27.112	0.002	0.002	0.000	0.000	0.000	0.000
157	B	567	LYS	1	0.831	0.899	20.357	-0.085	-0.085	0.000	0.000	0.000	0.000
158	B	568	TYR	0	-0.020	-0.037	22.116	0.005	0.005	0.000	0.000	0.000	0.000
159	B	569	PRO	0	0.052	0.031	21.139	0.008	0.008	0.000	0.000	0.000	0.000
160	B	570	LEU	0	-0.013	-0.002	19.847	0.005	0.005	0.000	0.000	0.000	0.000
161	B	571	LEU	0	-0.043	-0.015	17.637	0.010	0.010	0.000	0.000	0.000	0.000
162	B	572	LEU	0	0.051	0.012	16.257	0.020	0.020	0.000	0.000	0.000	0.000
163	B	573	GLN	0	0.035	0.021	16.079	0.003	0.003	0.000	0.000	0.000	0.000
164	B	574	SER	0	-0.026	0.005	13.727	0.006	0.006	0.000	0.000	0.000	0.000
165	B	575	ILE	0	0.023	0.010	11.903	0.024	0.024	0.000	0.000	0.000	0.000
166	B	576	GLY	0	0.037	0.030	11.323	0.027	0.027	0.000	0.000	0.000	0.000
167	B	577	GLN	0	-0.051	-0.039	11.433	-0.005	-0.005	0.000	0.000	0.000	0.000
168	B	578	ASN	0	-0.098	-0.061	7.597	-0.031	-0.031	0.000	0.000	0.000	0.000
169	B	579	THR	0	-0.032	-0.009	7.218	0.145	0.145	0.000	0.000	0.000	0.000
170	B	580	GLU	-1	-0.836	-0.894	6.186	0.272	0.272	0.000	0.000	0.000	0.000
171	B	581	GLU	-1	-0.787	-0.866	8.205	-0.007	-0.007	0.000	0.000	0.000	0.000
172	B	582	PRO	0	-0.010	-0.005	11.388	0.022	0.022	0.000	0.000	0.000	0.000
173	B	583	THR	0	0.006	-0.029	14.524	0.009	0.009	0.000	0.000	0.000	0.000
174	B	584	GLU	-1	-0.717	-0.859	12.879	0.163	0.163	0.000	0.000	0.000	0.000
175	B	585	ARG	1	0.843	0.907	12.086	-0.036	-0.036	0.000	0.000	0.000	0.000
176	B	586	GLU	-1	-0.959	-0.967	14.333	0.028	0.028	0.000	0.000	0.000	0.000
177	B	587	LYS	1	0.820	0.896	17.163	-0.084	-0.084	0.000	0.000	0.000	0.000
178	B	588	VAL	0	-0.028	-0.014	14.651	-0.001	-0.001	0.000	0.000	0.000	0.000
179	B	589	GLU	-1	-0.865	-0.935	15.400	0.054	0.054	0.000	0.000	0.000	0.000
180	B	590	LEU	0	0.019	0.024	18.643	-0.005	-0.005	0.000	0.000	0.000	0.000
181	B	591	ALA	0	0.039	0.013	20.567	-0.003	-0.003	0.000	0.000	0.000	0.000
182	B	592	ALA	0	-0.035	-0.024	19.244	-0.001	-0.001	0.000	0.000	0.000	0.000
183	B	593	GLU	-1	-0.828	-0.897	21.410	0.034	0.034	0.000	0.000	0.000	0.000
184	B	594	CYS	0	0.023	0.016	24.307	-0.002	-0.002	0.000	0.000	0.000	0.000
185	B	595	CYS	0	-0.109	-0.054	23.579	0.000	0.000	0.000	0.000	0.000	0.000
186	B	596	ARG	1	0.780	0.874	20.798	-0.052	-0.052	0.000	0.000	0.000	0.000
187	B	597	GLU	-1	-0.865	-0.928	26.928	0.031	0.031	0.000	0.000	0.000	0.000
188	B	598	ILE	0	-0.007	-0.001	28.536	-0.002	-0.002	0.000	0.000	0.000	0.000
189	B	599	LEU	0	-0.026	-0.009	27.632	-0.002	-0.002	0.000	0.000	0.000	0.000
190	B	600	HIS	0	0.000	0.012	30.534	-0.002	-0.002	0.000	0.000	0.000	0.000
191	B	601	HIS	0	0.022	0.008	32.809	-0.001	-0.001	0.000	0.000	0.000	0.000
192	B	602	VAL	0	0.002	-0.012	33.551	-0.002	-0.002	0.000	0.000	0.000	0.000
193	B	603	ASN	0	-0.070	-0.047	32.772	-0.002	-0.002	0.000	0.000	0.000	0.000
194	B	604	GLN	0	-0.044	-0.020	36.189	-0.001	-0.001	0.000	0.000	0.000	0.000
195	B	605	ALA	0	0.003	-0.003	38.620	-0.001	-0.001	0.000	0.000	0.000	0.000
196	B	606	VAL	0	-0.011	-0.007	37.742	-0.001	-0.001	0.000	0.000	0.000	0.000
197	B	607	ARG	1	0.862	0.919	40.440	-0.018	-0.018	0.000	0.000	0.000	0.000
198	B	608	ASP	-1	-0.783	-0.867	42.352	0.017	0.017	0.000	0.000	0.000	0.000
199	B	609	MET	0	-0.050	-0.017	43.924	-0.001	-0.001	0.000	0.000	0.000	0.000
200	B	610	GLU	-1	-0.872	-0.905	43.203	0.020	0.020	0.000	0.000	0.000	0.000
201	B	611	ASP	-1	-0.782	-0.859	46.332	0.015	0.015	0.000	0.000	0.000	0.000
202	B	612	LEU	0	-0.024	-0.008	48.250	-0.001	-0.001	0.000	0.000	0.000	0.000
203	B	613	LEU	0	-0.033	-0.032	47.956	-0.001	-0.001	0.000	0.000	0.000	0.000
204	B	614	ARG	1	0.896	0.956	48.225	-0.016	-0.016	0.000	0.000	0.000	0.000
205	B	615	LEU	0	0.045	0.020	51.524	-0.001	-0.001	0.000	0.000	0.000	0.000
206	B	616	LYS	1	0.902	0.952	53.888	-0.013	-0.013	0.000	0.000	0.000	0.000
207	B	617	ASP	-1	-0.821	-0.888	55.296	0.012	0.012	0.000	0.000	0.000	0.000
208	B	618	TYR	0	-0.044	-0.051	54.906	-0.001	-0.001	0.000	0.000	0.000	0.000
209	B	619	GLN	0	0.000	-0.002	58.354	0.000	0.000	0.000	0.000	0.000	0.000
210	B	620	ARG	1	0.800	0.884	56.939	-0.013	-0.013	0.000	0.000	0.000	0.000
211	B	621	ARG	1	0.783	0.870	58.464	-0.012	-0.012	0.000	0.000	0.000	0.000
212	B	622	LEU	0	0.023	0.016	61.503	0.000	0.000	0.000	0.000	0.000	0.000
213	B	623	ASP	-1	-0.833	-0.871	64.273	0.008	0.008	0.000	0.000	0.000	0.000
214	B	624	LEU	0	0.054	0.013	66.481	0.000	0.000	0.000	0.000	0.000	0.000
215	B	625	SER	0	-0.014	-0.028	69.074	0.000	0.000	0.000	0.000	0.000	0.000
216	B	626	HIS	0	0.008	0.001	72.016	0.000	0.000	0.000	0.000	0.000	0.000
217	B	627	LEU	0	0.037	0.014	67.064	0.000	0.000	0.000	0.000	0.000	0.000
218	B	628	ARG	1	0.831	0.925	68.997	-0.008	-0.008	0.000	0.000	0.000	0.000
219	B	629	GLN	0	-0.097	-0.060	73.450	0.000	0.000	0.000	0.000	0.000	0.000
220	B	630	SER	0	-0.010	-0.003	73.975	0.000	0.000	0.000	0.000	0.000	0.000
221	B	631	SER	0	0.041	0.021	75.781	0.000	0.000	0.000	0.000	0.000	0.000
222	B	632	ASP	-1	-0.861	-0.912	74.024	0.006	0.006	0.000	0.000	0.000	0.000
223	B	633	PRO	0	0.029	-0.002	73.459	0.000	0.000	0.000	0.000	0.000	0.000
224	B	634	MET	0	-0.068	-0.006	66.999	0.000	0.000	0.000	0.000	0.000	0.000
225	B	635	LEU	0	0.058	0.020	68.608	0.000	0.000	0.000	0.000	0.000	0.000
226	B	636	SER	0	-0.020	-0.017	69.353	0.000	0.000	0.000	0.000	0.000	0.000
227	B	637	GLU	-1	-0.846	-0.890	64.484	0.007	0.007	0.000	0.000	0.000	0.000
228	B	638	PHE	0	0.020	0.000	62.779	0.000	0.000	0.000	0.000	0.000	0.000
229	B	639	LYS	1	0.995	1.005	66.332	-0.006	-0.006	0.000	0.000	0.000	0.000
230	B	640	ASN	0	-0.070	-0.047	66.521	0.000	0.000	0.000	0.000	0.000	0.000
231	B	641	LEU	0	0.050	0.039	60.692	0.000	0.000	0.000	0.000	0.000	0.000
232	B	642	ASP	-1	-0.801	-0.865	58.647	0.011	0.011	0.000	0.000	0.000	0.000
233	B	643	ILE	0	0.023	0.002	56.723	0.000	0.000	0.000	0.000	0.000	0.000
234	B	644	THR	0	-0.096	-0.080	54.836	0.001	0.001	0.000	0.000	0.000	0.000
235	B	645	LYS	1	0.823	0.901	52.466	-0.011	-0.011	0.000	0.000	0.000	0.000
236	B	646	LYS	1	0.774	0.885	52.291	-0.011	-0.011	0.000	0.000	0.000	0.000
237	B	647	LYS	1	0.855	0.900	45.473	-0.016	-0.016	0.000	0.000	0.000	0.000
238	B	648	LEU	0	-0.028	-0.015	49.120	-0.001	-0.001	0.000	0.000	0.000	0.000
239	B	649	VAL	0	0.007	0.009	47.753	0.001	0.001	0.000	0.000	0.000	0.000
240	B	650	HIS	0	0.000	-0.005	48.363	0.001	0.001	0.000	0.000	0.000	0.000
241	B	651	GLU	-1	-0.787	-0.859	50.869	0.013	0.013	0.000	0.000	0.000	0.000
242	B	652	GLY	0	0.009	0.007	53.110	0.000	0.000	0.000	0.000	0.000	0.000
243	B	653	PRO	0	-0.028	-0.005	55.665	0.000	0.000	0.000	0.000	0.000	0.000
244	B	654	LEU	0	-0.012	-0.009	57.891	0.000	0.000	0.000	0.000	0.000	0.000
245	B	655	THR	0	-0.013	-0.006	61.154	0.000	0.000	0.000	0.000	0.000	0.000
246	B	656	TRP	0	0.019	-0.009	64.500	0.000	0.000	0.000	0.000	0.000	0.000
247	B	657	ARG	1	0.874	0.931	66.735	-0.006	-0.006	0.000	0.000	0.000	0.000
248	B	658	VAL	0	-0.023	-0.016	69.499	0.000	0.000	0.000	0.000	0.000	0.000
249	B	659	THR	0	0.023	0.010	71.524	0.000	0.000	0.000	0.000	0.000	0.000
250	B	660	LYS	1	0.898	0.925	73.667	-0.004	-0.004	0.000	0.000	0.000	0.000
251	B	661	ASP	-1	-0.852	-0.898	74.650	0.005	0.005	0.000	0.000	0.000	0.000
252	B	662	LYS	1	0.860	0.915	74.844	-0.005	-0.005	0.000	0.000	0.000	0.000
253	B	663	ALA	0	-0.002	0.004	70.364	0.000	0.000	0.000	0.000	0.000	0.000
254	B	664	VAL	0	-0.012	0.011	68.777	0.000	0.000	0.000	0.000	0.000	0.000
255	B	665	GLU	-1	-0.866	-0.922	65.706	0.008	0.008	0.000	0.000	0.000	0.000
256	B	666	VAL	0	-0.025	-0.015	62.878	0.000	0.000	0.000	0.000	0.000	0.000
257	B	667	HIS	0	-0.024	-0.019	55.935	0.000	0.000	0.000	0.000	0.000	0.000
258	B	668	VAL	0	-0.006	0.003	57.582	0.000	0.000	0.000	0.000	0.000	0.000
259	B	669	LEU	0	-0.023	-0.018	55.341	0.001	0.001	0.000	0.000	0.000	0.000
260	B	670	LEU	0	-0.013	0.000	51.735	-0.001	-0.001	0.000	0.000	0.000	0.000
261	B	671	LEU	0	-0.005	-0.013	52.530	0.001	0.001	0.000	0.000	0.000	0.000
262	B	672	ASP	-1	-0.760	-0.886	50.309	0.011	0.011	0.000	0.000	0.000	0.000
263	B	673	ASP	-1	-0.808	-0.884	51.925	0.010	0.010	0.000	0.000	0.000	0.000
264	B	674	LEU	0	-0.022	-0.015	55.398	-0.001	-0.001	0.000	0.000	0.000	0.000
265	B	675	LEU	0	-0.001	0.017	56.905	0.000	0.000	0.000	0.000	0.000	0.000
266	B	676	LEU	0	-0.016	-0.018	58.612	0.000	0.000	0.000	0.000	0.000	0.000
267	B	677	LEU	0	-0.009	-0.007	60.359	0.000	0.000	0.000	0.000	0.000	0.000
268	B	678	LEU	0	0.007	0.011	60.148	0.000	0.000	0.000	0.000	0.000	0.000
269	B	679	GLN	0	0.041	0.006	63.680	0.000	0.000	0.000	0.000	0.000	0.000
270	B	680	ARG	1	0.899	0.944	58.130	-0.010	-0.010	0.000	0.000	0.000	0.000
271	B	681	GLN	0	-0.071	-0.040	65.351	0.000	0.000	0.000	0.000	0.000	0.000
272	B	682	ASP	-1	-0.826	-0.901	67.987	0.008	0.008	0.000	0.000	0.000	0.000
273	B	683	GLU	-1	-0.869	-0.920	62.928	0.011	0.011	0.000	0.000	0.000	0.000
274	B	684	ARG	1	0.774	0.880	64.180	-0.008	-0.008	0.000	0.000	0.000	0.000
275	B	685	LEU	0	-0.007	-0.008	60.307	0.000	0.000	0.000	0.000	0.000	0.000
276	B	686	LEU	0	0.012	0.013	64.727	0.000	0.000	0.000	0.000	0.000	0.000
277	B	687	LEU	0	0.004	0.012	63.983	0.000	0.000	0.000	0.000	0.000	0.000
278	B	688	LYS	1	0.863	0.928	67.811	-0.007	-0.007	0.000	0.000	0.000	0.000
279	B	689	SER	0	-0.019	-0.014	70.297	0.000	0.000	0.000	0.000	0.000	0.000
280	B	704	LEU	0	0.013	0.013	69.825	0.000	0.000	0.000	0.000	0.000	0.000
281	B	705	ARG	1	0.866	0.904	67.993	-0.006	-0.006	0.000	0.000	0.000	0.000
282	B	706	PRO	0	0.004	0.009	66.331	0.000	0.000	0.000	0.000	0.000	0.000
283	B	707	VAL	0	-0.007	-0.008	62.470	0.000	0.000	0.000	0.000	0.000	0.000
284	B	708	LEU	0	-0.020	0.002	62.221	0.000	0.000	0.000	0.000	0.000	0.000
285	B	709	ARG	1	0.864	0.917	60.667	-0.007	-0.007	0.000	0.000	0.000	0.000
286	B	710	LEU	0	0.033	0.008	54.655	0.000	0.000	0.000	0.000	0.000	0.000
287	B	711	THR	0	-0.012	-0.005	57.309	0.000	0.000	0.000	0.000	0.000	0.000
288	B	712	SER	0	-0.034	-0.014	58.471	0.000	0.000	0.000	0.000	0.000	0.000
289	B	713	ALA	0	-0.018	0.016	57.913	0.000	0.000	0.000	0.000	0.000	0.000
290	B	714	MET	0	0.000	0.005	58.439	0.000	0.000	0.000	0.000	0.000	0.000
291	B	715	THR	0	0.006	0.003	56.803	0.000	0.000	0.000	0.000	0.000	0.000
292	B	716	ARG	1	0.913	0.949	59.502	-0.006	-0.006	0.000	0.000	0.000	0.000
293	B	717	GLU	-1	-0.733	-0.838	57.824	0.007	0.007	0.000	0.000	0.000	0.000
294	B	718	VAL	0	-0.002	0.017	60.933	0.000	0.000	0.000	0.000	0.000	0.000
295	B	719	ALA	0	-0.016	-0.013	64.114	0.000	0.000	0.000	0.000	0.000	0.000
296	B	720	THR	0	-0.005	-0.007	65.375	0.000	0.000	0.000	0.000	0.000	0.000
297	B	721	ASP	-1	-0.833	-0.923	64.240	0.007	0.007	0.000	0.000	0.000	0.000
298	B	722	HIS	0	0.041	0.032	59.994	0.000	0.000	0.000	0.000	0.000	0.000
299	B	723	LYS	1	0.870	0.939	59.604	-0.007	-0.007	0.000	0.000	0.000	0.000
300	B	724	ALA	0	-0.005	0.003	60.881	0.000	0.000	0.000	0.000	0.000	0.000
301	B	725	PHE	0	-0.014	-0.038	58.578	0.000	0.000	0.000	0.000	0.000	0.000
302	B	726	TYR	0	-0.041	-0.025	61.814	0.000	0.000	0.000	0.000	0.000	0.000
303	B	727	VAL	0	-0.005	-0.005	60.240	0.000	0.000	0.000	0.000	0.000	0.000
304	B	728	LEU	0	-0.009	-0.003	62.401	0.000	0.000	0.000	0.000	0.000	0.000
305	B	729	PHE	0	0.035	0.005	60.736	0.000	0.000	0.000	0.000	0.000	0.000
306	B	730	THR	0	0.033	0.018	62.390	0.000	0.000	0.000	0.000	0.000	0.000
307	B	731	TRP	0	0.032	0.003	60.044	0.000	0.000	0.000	0.000	0.000	0.000
308	B	732	ASP	-1	-0.866	-0.951	64.180	0.007	0.007	0.000	0.000	0.000	0.000
309	B	733	GLN	0	-0.064	-0.029	66.522	0.000	0.000	0.000	0.000	0.000	0.000
310	B	734	GLU	-1	-0.882	-0.914	69.092	0.005	0.005	0.000	0.000	0.000	0.000
311	B	735	ALA	0	-0.069	-0.047	69.448	0.000	0.000	0.000	0.000	0.000	0.000
312	B	736	GLN	0	0.015	0.017	68.212	0.000	0.000	0.000	0.000	0.000	0.000
313	B	737	ILE	0	0.013	0.002	67.342	0.000	0.000	0.000	0.000	0.000	0.000
314	B	738	TYR	0	-0.003	-0.008	64.847	0.000	0.000	0.000	0.000	0.000	0.000
315	B	739	GLU	-1	-0.824	-0.881	64.911	0.006	0.006	0.000	0.000	0.000	0.000
316	B	740	LEU	0	-0.013	-0.008	61.124	0.000	0.000	0.000	0.000	0.000	0.000
317	B	741	VAL	0	0.000	-0.014	62.273	0.000	0.000	0.000	0.000	0.000	0.000
318	B	742	ALA	0	0.011	0.019	57.532	0.000	0.000	0.000	0.000	0.000	0.000
319	B	743	GLN	0	0.063	0.030	57.767	-0.001	-0.001	0.000	0.000	0.000	0.000
320	B	744	THR	0	-0.058	-0.035	54.062	0.000	0.000	0.000	0.000	0.000	0.000
321	B	745	VAL	0	0.045	0.021	55.672	0.000	0.000	0.000	0.000	0.000	0.000
322	B	746	SER	0	-0.003	-0.004	50.756	0.000	0.000	0.000	0.000	0.000	0.000
323	B	747	GLU	-1	-0.781	-0.907	51.963	0.010	0.010	0.000	0.000	0.000	0.000
324	B	748	ARG	1	0.788	0.882	52.980	-0.007	-0.007	0.000	0.000	0.000	0.000
325	B	749	LYS	1	0.829	0.896	52.364	-0.007	-0.007	0.000	0.000	0.000	0.000
326	B	750	ASN	0	0.001	0.009	48.428	0.000	0.000	0.000	0.000	0.000	0.000
327	B	751	TRP	0	0.041	0.026	50.868	0.000	0.000	0.000	0.000	0.000	0.000
328	B	752	CYS	0	-0.055	-0.030	53.669	0.000	0.000	0.000	0.000	0.000	0.000
329	B	753	ALA	0	0.009	0.030	49.215	0.000	0.000	0.000	0.000	0.000	0.000
330	B	754	LEU	0	0.083	0.047	46.830	0.000	0.000	0.000	0.000	0.000	0.000
331	B	755	ILE	0	-0.021	0.000	50.435	0.000	0.000	0.000	0.000	0.000	0.000
332	B	756	THR	0	-0.063	-0.050	53.262	0.000	0.000	0.000	0.000	0.000	0.000
333	B	757	GLU	-1	-0.896	-0.948	46.880	0.011	0.011	0.000	0.000	0.000	0.000
334	B	758	THR	0	-0.031	-0.023	50.058	0.000	0.000	0.000	0.000	0.000	0.000
335	B	759	ALA	0	-0.025	-0.016	51.272	0.000	0.000	0.000	0.000	0.000	0.000
336	B	760	GLY	0	-0.015	-0.004	51.868	0.000	0.000	0.000	0.000	0.000	0.000
337	B	761	SER	0	-0.067	-0.042	48.470	0.000	0.000	0.000	0.000	0.000	0.000
338	B	762	LEU	0	-0.070	-0.015	50.028	0.000	0.000	0.000	0.000	0.000	0.000
339	B	763	LYS	1	0.927	0.960	50.191	-0.008	-0.008	0.000	0.000	0.000	0.000
340	B	764	VAL	0	0.026	0.014	54.237	0.000	0.000	0.000	0.000	0.000	0.000
341	B	765	PRO	0	-0.020	0.000	57.959	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:411:PRO)