FMO DATABASE

FMODB ID: 8589Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5221621.384021
FMO2-HF: Nuclear repulsion	5080775.704179
FMO2-HF: Total energy	-140845.679842
FMO2-MP2: Total energy	-141254.74797

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.
-6.159	-0.583	0.23	-2.285	-3.522	0.002

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 : 0.088 / q_NPA : 0.028

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	0.037	0.006	3.452	-1.546	0.400	0.039	-0.836	-1.149	0.001
4	B	414	GLN	0	-0.012	0.004	2.749	-2.928	0.313	0.192	-1.372	-2.062	0.001
5	B	415	VAL	0	-0.041	-0.014	4.260	-0.899	-0.510	-0.001	-0.077	-0.311	0.000
6	B	416	LYS	1	0.860	0.916	6.515	-0.406	-0.406	0.000	0.000	0.000	0.000
7	B	417	ARG	1	0.918	0.954	7.582	-0.157	-0.157	0.000	0.000	0.000	0.000
8	B	418	GLN	0	0.001	-0.011	8.677	-0.027	-0.027	0.000	0.000	0.000	0.000
9	B	419	GLU	-1	-0.811	-0.896	10.229	0.197	0.197	0.000	0.000	0.000	0.000
10	B	420	VAL	0	-0.009	0.000	12.277	-0.051	-0.051	0.000	0.000	0.000	0.000
11	B	421	ILE	0	0.034	0.032	11.956	-0.039	-0.039	0.000	0.000	0.000	0.000
12	B	422	SER	0	-0.033	-0.032	14.051	-0.030	-0.030	0.000	0.000	0.000	0.000
13	B	423	GLU	-1	-0.904	-0.948	16.376	0.076	0.076	0.000	0.000	0.000	0.000
14	B	424	LEU	0	-0.017	0.008	17.755	-0.021	-0.021	0.000	0.000	0.000	0.000
15	B	425	LEU	0	0.063	0.031	19.187	-0.016	-0.016	0.000	0.000	0.000	0.000
16	B	426	VAL	0	-0.012	-0.013	19.960	-0.014	-0.014	0.000	0.000	0.000	0.000
17	B	427	THR	0	-0.068	-0.067	21.900	-0.015	-0.015	0.000	0.000	0.000	0.000
18	B	428	GLU	-1	-0.678	-0.781	23.820	0.046	0.046	0.000	0.000	0.000	0.000
19	B	429	ALA	0	0.053	0.030	25.272	-0.008	-0.008	0.000	0.000	0.000	0.000
20	B	430	ALA	0	-0.108	-0.061	26.474	-0.007	-0.007	0.000	0.000	0.000	0.000
21	B	431	HIS	0	-0.005	-0.004	28.149	-0.002	-0.002	0.000	0.000	0.000	0.000
22	B	432	VAL	0	0.052	0.017	29.607	-0.005	-0.005	0.000	0.000	0.000	0.000
23	B	433	ARG	1	0.913	0.959	28.390	-0.062	-0.062	0.000	0.000	0.000	0.000
24	B	434	MET	0	-0.053	-0.019	32.842	-0.003	-0.003	0.000	0.000	0.000	0.000
25	B	435	LEU	0	0.051	0.035	33.080	-0.003	-0.003	0.000	0.000	0.000	0.000
26	B	436	ARG	1	1.020	1.004	35.148	-0.036	-0.036	0.000	0.000	0.000	0.000
27	B	437	VAL	0	-0.058	-0.009	36.740	-0.002	-0.002	0.000	0.000	0.000	0.000
28	B	438	LEU	0	0.004	0.004	38.707	-0.002	-0.002	0.000	0.000	0.000	0.000
29	B	439	HIS	1	0.842	0.893	40.117	-0.026	-0.026	0.000	0.000	0.000	0.000
30	B	440	ASP	-1	-0.793	-0.887	40.716	0.028	0.028	0.000	0.000	0.000	0.000
31	B	441	LEU	0	-0.031	-0.029	41.878	-0.001	-0.001	0.000	0.000	0.000	0.000
32	B	442	PHE	0	-0.010	-0.013	42.035	-0.001	-0.001	0.000	0.000	0.000	0.000
33	B	443	PHE	0	-0.003	0.008	44.545	-0.001	-0.001	0.000	0.000	0.000	0.000
34	B	444	GLN	0	0.011	-0.009	45.895	-0.001	-0.001	0.000	0.000	0.000	0.000
35	B	445	PRO	0	0.015	0.021	46.893	-0.001	-0.001	0.000	0.000	0.000	0.000
36	B	446	MET	0	-0.052	-0.023	47.680	-0.001	-0.001	0.000	0.000	0.000	0.000
37	B	447	ALA	0	-0.013	0.000	50.358	-0.001	-0.001	0.000	0.000	0.000	0.000
38	B	448	GLU	-1	-0.882	-0.940	51.011	0.017	0.017	0.000	0.000	0.000	0.000
39	B	449	CYS	0	-0.088	-0.038	53.737	-0.001	-0.001	0.000	0.000	0.000	0.000
40	B	450	LEU	0	-0.008	0.002	55.561	-0.001	-0.001	0.000	0.000	0.000	0.000
41	B	451	PHE	0	-0.058	-0.025	53.562	-0.001	-0.001	0.000	0.000	0.000	0.000
42	B	452	PHE	0	0.015	-0.008	51.730	0.000	0.000	0.000	0.000	0.000	0.000
43	B	453	PRO	0	0.013	0.036	55.253	0.000	0.000	0.000	0.000	0.000	0.000
44	B	454	LEU	0	0.076	0.023	51.095	0.000	0.000	0.000	0.000	0.000	0.000
45	B	455	GLU	-1	-0.893	-0.952	52.227	0.012	0.012	0.000	0.000	0.000	0.000
46	B	456	GLU	-1	-0.903	-0.974	51.968	0.012	0.012	0.000	0.000	0.000	0.000
47	B	457	LEU	0	-0.006	0.008	49.016	0.001	0.001	0.000	0.000	0.000	0.000
48	B	458	GLN	0	-0.006	-0.014	47.906	0.001	0.001	0.000	0.000	0.000	0.000
49	B	459	ASN	0	-0.093	-0.041	47.078	0.000	0.000	0.000	0.000	0.000	0.000
50	B	460	ILE	0	-0.005	0.002	46.241	0.000	0.000	0.000	0.000	0.000	0.000
51	B	461	PHE	0	-0.025	-0.018	42.648	0.001	0.001	0.000	0.000	0.000	0.000
52	B	462	PRO	0	0.016	0.030	42.074	0.000	0.000	0.000	0.000	0.000	0.000
53	B	463	SER	0	-0.062	-0.056	40.525	-0.001	-0.001	0.000	0.000	0.000	0.000
54	B	464	LEU	0	0.006	0.034	38.848	0.001	0.001	0.000	0.000	0.000	0.000
55	B	465	ASP	-1	-0.814	-0.912	39.310	0.023	0.023	0.000	0.000	0.000	0.000
56	B	466	GLU	-1	-0.805	-0.900	38.025	0.022	0.022	0.000	0.000	0.000	0.000
57	B	467	LEU	0	-0.035	-0.019	34.661	0.001	0.001	0.000	0.000	0.000	0.000
58	B	468	ILE	0	-0.040	-0.033	34.592	0.003	0.003	0.000	0.000	0.000	0.000
59	B	469	GLU	-1	-0.867	-0.900	34.078	0.032	0.032	0.000	0.000	0.000	0.000
60	B	470	VAL	0	0.012	0.022	32.521	0.003	0.003	0.000	0.000	0.000	0.000
61	B	471	HIS	1	0.747	0.845	28.867	-0.037	-0.037	0.000	0.000	0.000	0.000
62	B	472	SER	0	0.009	-0.034	29.161	0.005	0.005	0.000	0.000	0.000	0.000
63	B	473	LEU	0	0.026	0.027	30.007	0.003	0.003	0.000	0.000	0.000	0.000
64	B	474	PHE	0	-0.019	-0.011	22.287	0.003	0.003	0.000	0.000	0.000	0.000
65	B	475	LEU	0	-0.013	-0.013	25.327	0.007	0.007	0.000	0.000	0.000	0.000
66	B	476	ASP	-1	-0.895	-0.947	25.662	0.051	0.051	0.000	0.000	0.000	0.000
67	B	477	ARG	1	0.820	0.888	24.796	-0.027	-0.027	0.000	0.000	0.000	0.000
68	B	478	LEU	0	-0.009	0.001	19.872	0.005	0.005	0.000	0.000	0.000	0.000
69	B	479	MET	0	-0.022	-0.002	21.223	0.010	0.010	0.000	0.000	0.000	0.000
70	B	480	LYS	1	0.919	0.953	22.018	-0.035	-0.035	0.000	0.000	0.000	0.000
71	B	481	ARG	1	0.817	0.889	17.710	-0.054	-0.054	0.000	0.000	0.000	0.000
72	B	482	ARG	1	0.904	0.947	14.165	-0.218	-0.218	0.000	0.000	0.000	0.000
73	B	483	GLN	0	-0.099	-0.066	18.425	0.008	0.008	0.000	0.000	0.000	0.000
74	B	484	GLU	-1	-0.868	-0.901	20.044	0.048	0.048	0.000	0.000	0.000	0.000
75	B	485	SER	0	0.053	0.029	14.652	0.005	0.005	0.000	0.000	0.000	0.000
76	B	486	GLY	0	-0.096	-0.066	15.406	0.017	0.017	0.000	0.000	0.000	0.000
77	B	487	TYR	0	-0.023	0.005	13.245	-0.033	-0.033	0.000	0.000	0.000	0.000
78	B	488	LEU	0	-0.077	-0.045	7.221	0.044	0.044	0.000	0.000	0.000	0.000
79	B	489	ILE	0	-0.093	-0.060	10.472	0.020	0.020	0.000	0.000	0.000	0.000
80	B	490	GLU	-1	-0.783	-0.876	10.018	0.196	0.196	0.000	0.000	0.000	0.000
81	B	491	GLU	-1	-0.842	-0.896	11.683	-0.022	-0.022	0.000	0.000	0.000	0.000
82	B	492	ILE	0	-0.064	-0.047	14.873	0.020	0.020	0.000	0.000	0.000	0.000
83	B	493	GLY	0	0.030	0.003	16.669	-0.002	-0.002	0.000	0.000	0.000	0.000
84	B	494	ASP	-1	-0.741	-0.836	18.402	0.032	0.032	0.000	0.000	0.000	0.000
85	B	495	VAL	0	-0.026	-0.011	20.475	-0.001	-0.001	0.000	0.000	0.000	0.000
86	B	496	LEU	0	-0.033	-0.031	18.080	-0.002	-0.002	0.000	0.000	0.000	0.000
87	B	497	LEU	0	0.004	0.017	22.086	-0.002	-0.002	0.000	0.000	0.000	0.000
88	B	498	ALA	0	-0.032	-0.015	24.197	-0.002	-0.002	0.000	0.000	0.000	0.000
89	B	499	ARG	1	0.785	0.880	25.631	-0.039	-0.039	0.000	0.000	0.000	0.000
90	B	500	PHE	0	-0.016	-0.002	22.935	0.000	0.000	0.000	0.000	0.000	0.000
91	B	501	ASP	-1	-0.795	-0.901	26.631	0.004	0.004	0.000	0.000	0.000	0.000
92	B	502	GLY	0	0.017	0.031	28.497	0.000	0.000	0.000	0.000	0.000	0.000
93	B	503	ALA	0	-0.042	-0.024	31.689	0.001	0.001	0.000	0.000	0.000	0.000
94	B	504	GLU	-1	-0.803	-0.903	30.850	0.023	0.023	0.000	0.000	0.000	0.000
95	B	505	GLY	0	0.042	0.037	30.432	0.002	0.002	0.000	0.000	0.000	0.000
96	B	506	SER	0	-0.048	-0.041	31.029	0.000	0.000	0.000	0.000	0.000	0.000
97	B	507	TRP	0	-0.094	-0.054	34.456	-0.002	-0.002	0.000	0.000	0.000	0.000
98	B	508	PHE	0	0.058	0.009	29.311	0.001	0.001	0.000	0.000	0.000	0.000
99	B	509	GLN	0	0.040	0.025	32.960	0.001	0.001	0.000	0.000	0.000	0.000
100	B	510	LYS	1	0.927	0.969	34.182	-0.011	-0.011	0.000	0.000	0.000	0.000
101	B	511	ILE	0	-0.053	-0.022	36.210	-0.001	-0.001	0.000	0.000	0.000	0.000
102	B	512	SER	0	0.029	-0.009	33.415	0.000	0.000	0.000	0.000	0.000	0.000
103	B	513	SER	0	0.030	0.023	35.615	0.000	0.000	0.000	0.000	0.000	0.000
104	B	514	ARG	1	0.922	0.976	37.425	-0.016	-0.016	0.000	0.000	0.000	0.000
105	B	515	PHE	0	-0.035	-0.023	37.741	0.000	0.000	0.000	0.000	0.000	0.000
106	B	516	CYS	0	-0.015	-0.019	35.737	0.001	0.001	0.000	0.000	0.000	0.000
107	B	517	SER	0	-0.008	-0.014	38.475	-0.001	-0.001	0.000	0.000	0.000	0.000
108	B	518	ARG	1	0.862	0.947	41.470	-0.014	-0.014	0.000	0.000	0.000	0.000
109	B	519	GLN	0	0.042	0.040	37.955	0.001	0.001	0.000	0.000	0.000	0.000
110	B	520	SER	0	-0.036	-0.069	42.142	0.000	0.000	0.000	0.000	0.000	0.000
111	B	521	PHE	0	0.049	0.015	44.520	0.000	0.000	0.000	0.000	0.000	0.000
112	B	522	ALA	0	0.024	0.016	44.257	0.000	0.000	0.000	0.000	0.000	0.000
113	B	523	LEU	0	-0.027	-0.019	41.857	0.000	0.000	0.000	0.000	0.000	0.000
114	B	524	GLU	-1	-0.971	-0.975	46.229	0.013	0.013	0.000	0.000	0.000	0.000
115	B	525	GLN	0	0.000	-0.009	49.550	0.000	0.000	0.000	0.000	0.000	0.000
116	B	526	LEU	0	-0.032	-0.001	46.036	0.000	0.000	0.000	0.000	0.000	0.000
117	B	527	LYS	1	0.987	0.983	48.058	-0.017	-0.017	0.000	0.000	0.000	0.000
118	B	528	ALA	0	-0.017	-0.005	51.117	0.000	0.000	0.000	0.000	0.000	0.000
119	B	529	LYS	1	0.866	0.950	53.703	-0.014	-0.014	0.000	0.000	0.000	0.000
120	B	530	GLN	0	-0.005	-0.015	48.636	0.000	0.000	0.000	0.000	0.000	0.000
121	B	531	ARG	1	0.925	0.964	53.031	-0.015	-0.015	0.000	0.000	0.000	0.000
122	B	532	LYS	1	0.922	0.961	56.608	-0.011	-0.011	0.000	0.000	0.000	0.000
123	B	533	ASP	-1	-0.822	-0.913	57.999	0.013	0.013	0.000	0.000	0.000	0.000
124	B	534	PRO	0	0.064	0.029	57.555	0.001	0.001	0.000	0.000	0.000	0.000
125	B	535	ARG	1	0.928	0.980	57.468	-0.013	-0.013	0.000	0.000	0.000	0.000
126	B	536	PHE	0	0.001	-0.016	50.379	0.001	0.001	0.000	0.000	0.000	0.000
127	B	537	CYS	0	-0.023	-0.013	53.316	0.001	0.001	0.000	0.000	0.000	0.000
128	B	538	ALA	0	0.028	0.017	52.593	0.001	0.001	0.000	0.000	0.000	0.000
129	B	539	PHE	0	-0.005	0.004	49.318	0.001	0.001	0.000	0.000	0.000	0.000
130	B	540	VAL	0	0.044	0.026	47.417	0.001	0.001	0.000	0.000	0.000	0.000
131	B	541	GLN	0	-0.041	-0.019	47.940	0.001	0.001	0.000	0.000	0.000	0.000
132	B	542	GLU	-1	-0.841	-0.905	48.136	0.021	0.021	0.000	0.000	0.000	0.000
133	B	543	ALA	0	0.045	0.031	46.044	0.001	0.001	0.000	0.000	0.000	0.000
134	B	544	GLU	-1	-0.816	-0.928	43.806	0.025	0.025	0.000	0.000	0.000	0.000
135	B	545	SER	0	-0.093	-0.031	43.399	0.001	0.001	0.000	0.000	0.000	0.000
136	B	546	ARG	1	0.826	0.904	43.708	-0.021	-0.021	0.000	0.000	0.000	0.000
137	B	547	PRO	0	0.070	0.023	39.452	0.001	0.001	0.000	0.000	0.000	0.000
138	B	548	ARG	1	0.769	0.860	37.947	-0.030	-0.030	0.000	0.000	0.000	0.000
139	B	549	CYS	0	0.021	0.029	37.476	0.002	0.002	0.000	0.000	0.000	0.000
140	B	550	ARG	1	0.891	0.932	30.487	-0.051	-0.051	0.000	0.000	0.000	0.000
141	B	551	ARG	1	0.935	0.950	35.586	-0.033	-0.033	0.000	0.000	0.000	0.000
142	B	552	LEU	0	0.014	0.044	33.925	-0.001	-0.001	0.000	0.000	0.000	0.000
143	B	553	GLN	0	-0.052	-0.040	38.079	-0.001	-0.001	0.000	0.000	0.000	0.000
144	B	554	LEU	0	0.022	0.018	40.544	0.001	0.001	0.000	0.000	0.000	0.000
145	B	555	LYS	1	0.817	0.889	41.213	-0.026	-0.026	0.000	0.000	0.000	0.000
146	B	556	ASP	-1	-0.800	-0.908	37.365	0.029	0.029	0.000	0.000	0.000	0.000
147	B	557	MET	0	-0.024	-0.009	36.944	0.001	0.001	0.000	0.000	0.000	0.000
148	B	558	ILE	0	0.000	0.009	36.907	0.001	0.001	0.000	0.000	0.000	0.000
149	B	559	PRO	0	0.012	0.002	36.589	0.000	0.000	0.000	0.000	0.000	0.000
150	B	560	THR	0	-0.037	-0.029	31.926	0.002	0.002	0.000	0.000	0.000	0.000
151	B	561	GLU	-1	-0.779	-0.842	32.201	0.036	0.036	0.000	0.000	0.000	0.000
152	B	562	MET	0	0.091	0.035	31.920	0.002	0.002	0.000	0.000	0.000	0.000
153	B	563	GLN	0	-0.016	0.000	29.746	-0.001	-0.001	0.000	0.000	0.000	0.000
154	B	564	ARG	1	0.793	0.902	23.148	-0.065	-0.065	0.000	0.000	0.000	0.000
155	B	565	LEU	0	0.032	0.014	26.986	0.003	0.003	0.000	0.000	0.000	0.000
156	B	566	THR	0	-0.025	-0.027	27.732	-0.001	-0.001	0.000	0.000	0.000	0.000
157	B	567	LYS	1	0.840	0.909	21.938	-0.073	-0.073	0.000	0.000	0.000	0.000
158	B	568	TYR	0	-0.024	-0.035	22.551	0.004	0.004	0.000	0.000	0.000	0.000
159	B	569	PRO	0	0.063	0.039	21.294	0.005	0.005	0.000	0.000	0.000	0.000
160	B	570	LEU	0	-0.011	0.003	20.019	0.001	0.001	0.000	0.000	0.000	0.000
161	B	571	LEU	0	-0.016	0.000	17.870	0.005	0.005	0.000	0.000	0.000	0.000
162	B	572	LEU	0	0.046	0.012	16.509	0.011	0.011	0.000	0.000	0.000	0.000
163	B	573	GLN	0	0.024	0.004	16.100	-0.006	-0.006	0.000	0.000	0.000	0.000
164	B	574	SER	0	-0.026	-0.011	13.975	-0.009	-0.009	0.000	0.000	0.000	0.000
165	B	575	ILE	0	0.028	0.011	12.270	0.004	0.004	0.000	0.000	0.000	0.000
166	B	576	GLY	0	0.027	0.031	11.872	-0.006	-0.006	0.000	0.000	0.000	0.000
167	B	577	GLN	0	-0.059	-0.036	11.867	-0.018	-0.018	0.000	0.000	0.000	0.000
168	B	578	ASN	0	-0.115	-0.073	7.915	-0.055	-0.055	0.000	0.000	0.000	0.000
169	B	579	THR	0	-0.003	0.006	7.534	0.033	0.033	0.000	0.000	0.000	0.000
170	B	580	GLU	-1	-0.867	-0.916	6.302	-0.170	-0.170	0.000	0.000	0.000	0.000
171	B	581	GLU	-1	-0.804	-0.884	8.366	-0.081	-0.081	0.000	0.000	0.000	0.000
172	B	582	PRO	0	0.004	-0.008	11.483	0.033	0.033	0.000	0.000	0.000	0.000
173	B	583	THR	0	-0.012	-0.025	14.633	0.023	0.023	0.000	0.000	0.000	0.000
174	B	584	GLU	-1	-0.718	-0.875	12.914	0.050	0.050	0.000	0.000	0.000	0.000
175	B	585	ARG	1	0.867	0.917	12.329	0.093	0.093	0.000	0.000	0.000	0.000
176	B	586	GLU	-1	-0.979	-0.968	14.622	-0.031	-0.031	0.000	0.000	0.000	0.000
177	B	587	LYS	1	0.877	0.930	17.403	0.021	0.021	0.000	0.000	0.000	0.000
178	B	588	VAL	0	-0.037	-0.013	14.548	0.008	0.008	0.000	0.000	0.000	0.000
179	B	589	GLU	-1	-0.862	-0.917	16.080	-0.033	-0.033	0.000	0.000	0.000	0.000
180	B	590	LEU	0	0.026	0.027	18.885	0.004	0.004	0.000	0.000	0.000	0.000
181	B	591	ALA	0	0.050	0.012	20.518	0.004	0.004	0.000	0.000	0.000	0.000
182	B	592	ALA	0	-0.056	-0.044	19.676	0.004	0.004	0.000	0.000	0.000	0.000
183	B	593	GLU	-1	-0.846	-0.910	21.813	0.002	0.002	0.000	0.000	0.000	0.000
184	B	594	CYS	0	0.056	0.042	24.447	0.001	0.001	0.000	0.000	0.000	0.000
185	B	595	CYS	0	-0.102	-0.053	23.898	0.003	0.003	0.000	0.000	0.000	0.000
186	B	596	ARG	1	0.812	0.891	21.017	-0.007	-0.007	0.000	0.000	0.000	0.000
187	B	597	GLU	-1	-0.855	-0.923	27.151	0.006	0.006	0.000	0.000	0.000	0.000
188	B	598	ILE	0	-0.048	-0.012	28.399	0.001	0.001	0.000	0.000	0.000	0.000
189	B	599	LEU	0	-0.037	-0.016	27.982	0.000	0.000	0.000	0.000	0.000	0.000
190	B	600	HIS	0	-0.019	0.005	30.853	0.000	0.000	0.000	0.000	0.000	0.000
191	B	601	HIS	0	0.018	-0.013	32.932	0.001	0.001	0.000	0.000	0.000	0.000
192	B	602	VAL	0	-0.001	-0.022	33.629	0.000	0.000	0.000	0.000	0.000	0.000
193	B	603	ASN	0	-0.042	-0.033	32.806	0.000	0.000	0.000	0.000	0.000	0.000
194	B	604	GLN	0	-0.052	-0.020	36.446	-0.001	-0.001	0.000	0.000	0.000	0.000
195	B	605	ALA	0	0.037	0.008	39.070	0.000	0.000	0.000	0.000	0.000	0.000
196	B	606	VAL	0	-0.030	-0.007	37.996	0.000	0.000	0.000	0.000	0.000	0.000
197	B	607	ARG	1	0.887	0.931	40.824	-0.010	-0.010	0.000	0.000	0.000	0.000
198	B	608	ASP	-1	-0.845	-0.901	42.852	0.008	0.008	0.000	0.000	0.000	0.000
199	B	609	MET	0	-0.038	-0.011	44.278	-0.001	-0.001	0.000	0.000	0.000	0.000
200	B	610	GLU	-1	-0.891	-0.924	43.235	0.015	0.015	0.000	0.000	0.000	0.000
201	B	611	ASP	-1	-0.800	-0.876	46.347	0.009	0.009	0.000	0.000	0.000	0.000
202	B	612	LEU	0	-0.054	-0.020	48.400	-0.001	-0.001	0.000	0.000	0.000	0.000
203	B	613	LEU	0	-0.039	-0.035	48.474	0.000	0.000	0.000	0.000	0.000	0.000
204	B	614	ARG	1	0.909	0.960	48.965	-0.011	-0.011	0.000	0.000	0.000	0.000
205	B	615	LEU	0	0.050	0.026	51.949	0.000	0.000	0.000	0.000	0.000	0.000
206	B	616	LYS	1	0.899	0.959	54.226	-0.008	-0.008	0.000	0.000	0.000	0.000
207	B	617	ASP	-1	-0.822	-0.890	55.690	0.009	0.009	0.000	0.000	0.000	0.000
208	B	618	TYR	0	-0.035	-0.059	55.117	0.000	0.000	0.000	0.000	0.000	0.000
209	B	619	GLN	0	-0.004	-0.005	58.582	0.000	0.000	0.000	0.000	0.000	0.000
210	B	620	ARG	1	0.797	0.881	56.944	-0.009	-0.009	0.000	0.000	0.000	0.000
211	B	621	ARG	1	0.796	0.895	59.096	-0.009	-0.009	0.000	0.000	0.000	0.000
212	B	622	LEU	0	0.029	0.020	61.870	0.000	0.000	0.000	0.000	0.000	0.000
213	B	623	ASP	-1	-0.866	-0.895	64.890	0.005	0.005	0.000	0.000	0.000	0.000
214	B	624	LEU	0	0.057	-0.004	66.917	0.000	0.000	0.000	0.000	0.000	0.000
215	B	625	SER	0	-0.030	-0.033	69.200	0.000	0.000	0.000	0.000	0.000	0.000
216	B	626	HIS	0	0.004	-0.008	72.456	0.000	0.000	0.000	0.000	0.000	0.000
217	B	627	LEU	0	0.043	0.021	67.614	0.000	0.000	0.000	0.000	0.000	0.000
218	B	628	ARG	1	0.799	0.915	69.088	-0.004	-0.004	0.000	0.000	0.000	0.000
219	B	629	GLN	0	-0.079	-0.053	73.880	0.000	0.000	0.000	0.000	0.000	0.000
220	B	630	SER	0	0.022	0.029	74.774	0.000	0.000	0.000	0.000	0.000	0.000
221	B	631	SER	0	0.010	-0.007	76.657	0.000	0.000	0.000	0.000	0.000	0.000
222	B	632	ASP	-1	-0.899	-0.936	74.780	0.003	0.003	0.000	0.000	0.000	0.000
223	B	633	PRO	0	0.038	-0.009	73.976	0.000	0.000	0.000	0.000	0.000	0.000
224	B	634	MET	0	-0.080	-0.010	67.418	0.000	0.000	0.000	0.000	0.000	0.000
225	B	635	LEU	0	0.074	0.013	69.091	0.000	0.000	0.000	0.000	0.000	0.000
226	B	636	SER	0	-0.034	-0.015	69.761	0.000	0.000	0.000	0.000	0.000	0.000
227	B	637	GLU	-1	-0.854	-0.904	64.955	0.003	0.003	0.000	0.000	0.000	0.000
228	B	638	PHE	0	-0.011	-0.012	63.208	0.000	0.000	0.000	0.000	0.000	0.000
229	B	639	LYS	1	1.013	1.003	66.570	-0.003	-0.003	0.000	0.000	0.000	0.000
230	B	640	ASN	0	-0.112	-0.073	66.861	0.000	0.000	0.000	0.000	0.000	0.000
231	B	641	LEU	0	0.084	0.058	61.573	0.000	0.000	0.000	0.000	0.000	0.000
232	B	642	ASP	-1	-0.841	-0.896	58.668	0.006	0.006	0.000	0.000	0.000	0.000
233	B	643	ILE	0	0.009	-0.009	57.254	0.000	0.000	0.000	0.000	0.000	0.000
234	B	644	THR	0	-0.079	-0.062	55.237	0.000	0.000	0.000	0.000	0.000	0.000
235	B	645	LYS	1	0.919	0.952	52.763	-0.006	-0.006	0.000	0.000	0.000	0.000
236	B	646	LYS	1	0.764	0.886	52.445	-0.005	-0.005	0.000	0.000	0.000	0.000
237	B	647	LYS	1	0.913	0.948	46.174	-0.007	-0.007	0.000	0.000	0.000	0.000
238	B	648	LEU	0	-0.021	-0.004	49.647	0.000	0.000	0.000	0.000	0.000	0.000
239	B	649	VAL	0	0.004	0.006	48.356	0.001	0.001	0.000	0.000	0.000	0.000
240	B	650	HIS	0	0.007	-0.004	48.710	0.001	0.001	0.000	0.000	0.000	0.000
241	B	651	GLU	-1	-0.774	-0.839	51.153	0.009	0.009	0.000	0.000	0.000	0.000
242	B	652	GLY	0	0.009	0.006	53.485	0.000	0.000	0.000	0.000	0.000	0.000
243	B	653	PRO	0	-0.031	0.000	55.907	0.000	0.000	0.000	0.000	0.000	0.000
244	B	654	LEU	0	-0.011	-0.006	58.397	0.000	0.000	0.000	0.000	0.000	0.000
245	B	655	THR	0	0.020	0.003	61.307	0.000	0.000	0.000	0.000	0.000	0.000
246	B	656	TRP	0	0.011	-0.002	64.826	0.000	0.000	0.000	0.000	0.000	0.000
247	B	657	ARG	1	0.886	0.930	66.933	-0.004	-0.004	0.000	0.000	0.000	0.000
248	B	658	VAL	0	0.018	0.030	69.631	0.000	0.000	0.000	0.000	0.000	0.000
249	B	659	THR	0	0.031	-0.009	71.989	0.000	0.000	0.000	0.000	0.000	0.000
250	B	660	LYS	1	0.920	0.973	74.224	-0.003	-0.003	0.000	0.000	0.000	0.000
251	B	661	ASP	-1	-0.870	-0.932	75.178	0.004	0.004	0.000	0.000	0.000	0.000
252	B	662	LYS	1	0.828	0.900	75.611	-0.004	-0.004	0.000	0.000	0.000	0.000
253	B	663	ALA	0	0.019	0.014	71.402	0.000	0.000	0.000	0.000	0.000	0.000
254	B	664	VAL	0	0.003	0.008	68.979	0.000	0.000	0.000	0.000	0.000	0.000
255	B	665	GLU	-1	-0.932	-0.961	66.166	0.006	0.006	0.000	0.000	0.000	0.000
256	B	666	VAL	0	-0.027	-0.024	63.449	0.000	0.000	0.000	0.000	0.000	0.000
257	B	667	HIS	0	-0.040	-0.026	56.367	0.000	0.000	0.000	0.000	0.000	0.000
258	B	668	VAL	0	0.000	-0.003	57.782	0.000	0.000	0.000	0.000	0.000	0.000
259	B	669	LEU	0	-0.027	-0.014	55.727	0.000	0.000	0.000	0.000	0.000	0.000
260	B	670	LEU	0	0.007	0.012	52.213	0.000	0.000	0.000	0.000	0.000	0.000
261	B	671	LEU	0	0.000	-0.009	53.113	0.000	0.000	0.000	0.000	0.000	0.000
262	B	672	ASP	-1	-0.803	-0.920	50.768	0.005	0.005	0.000	0.000	0.000	0.000
263	B	673	ASP	-1	-0.814	-0.897	52.527	0.004	0.004	0.000	0.000	0.000	0.000
264	B	674	LEU	0	-0.019	-0.001	55.976	0.000	0.000	0.000	0.000	0.000	0.000
265	B	675	LEU	0	-0.030	-0.009	57.473	0.000	0.000	0.000	0.000	0.000	0.000
266	B	676	LEU	0	-0.032	-0.028	59.300	0.000	0.000	0.000	0.000	0.000	0.000
267	B	677	LEU	0	0.002	0.009	60.585	0.000	0.000	0.000	0.000	0.000	0.000
268	B	678	LEU	0	0.003	0.001	60.554	0.000	0.000	0.000	0.000	0.000	0.000
269	B	679	GLN	0	0.048	0.021	64.035	0.000	0.000	0.000	0.000	0.000	0.000
270	B	680	ARG	1	0.904	0.936	58.717	-0.008	-0.008	0.000	0.000	0.000	0.000
271	B	681	GLN	0	-0.070	-0.033	65.788	0.000	0.000	0.000	0.000	0.000	0.000
272	B	682	ASP	-1	-0.831	-0.911	67.982	0.007	0.007	0.000	0.000	0.000	0.000
273	B	683	GLU	-1	-0.912	-0.959	63.189	0.008	0.008	0.000	0.000	0.000	0.000
274	B	684	ARG	1	0.831	0.924	64.556	-0.006	-0.006	0.000	0.000	0.000	0.000
275	B	685	LEU	0	0.013	0.007	60.824	0.000	0.000	0.000	0.000	0.000	0.000
276	B	686	LEU	0	-0.009	0.010	65.337	0.000	0.000	0.000	0.000	0.000	0.000
277	B	687	LEU	0	0.011	0.011	64.344	0.000	0.000	0.000	0.000	0.000	0.000
278	B	688	LYS	1	0.880	0.939	68.077	-0.005	-0.005	0.000	0.000	0.000	0.000
279	B	689	SER	0	0.010	0.027	70.739	0.000	0.000	0.000	0.000	0.000	0.000
280	B	704	LEU	0	0.005	0.010	70.257	0.000	0.000	0.000	0.000	0.000	0.000
281	B	705	ARG	1	0.942	0.957	68.842	-0.003	-0.003	0.000	0.000	0.000	0.000
282	B	706	PRO	0	0.000	0.009	66.453	0.000	0.000	0.000	0.000	0.000	0.000
283	B	707	VAL	0	-0.006	-0.007	63.041	0.000	0.000	0.000	0.000	0.000	0.000
284	B	708	LEU	0	-0.032	-0.006	62.429	0.000	0.000	0.000	0.000	0.000	0.000
285	B	709	ARG	1	0.890	0.945	61.133	-0.002	-0.002	0.000	0.000	0.000	0.000
286	B	710	LEU	0	0.039	0.006	55.269	0.000	0.000	0.000	0.000	0.000	0.000
287	B	711	THR	0	-0.020	-0.002	57.626	0.000	0.000	0.000	0.000	0.000	0.000
288	B	712	SER	0	-0.044	-0.004	59.025	0.000	0.000	0.000	0.000	0.000	0.000
289	B	713	ALA	0	-0.017	0.010	58.528	0.000	0.000	0.000	0.000	0.000	0.000
290	B	714	MET	0	0.016	0.001	58.940	0.000	0.000	0.000	0.000	0.000	0.000
291	B	715	THR	0	-0.013	0.004	57.201	0.000	0.000	0.000	0.000	0.000	0.000
292	B	716	ARG	1	0.924	0.955	59.814	-0.003	-0.003	0.000	0.000	0.000	0.000
293	B	717	GLU	-1	-0.793	-0.872	58.270	0.005	0.005	0.000	0.000	0.000	0.000
294	B	718	VAL	0	0.020	0.018	61.305	0.000	0.000	0.000	0.000	0.000	0.000
295	B	719	ALA	0	-0.015	-0.013	64.194	0.000	0.000	0.000	0.000	0.000	0.000
296	B	720	THR	0	-0.035	-0.020	66.005	0.000	0.000	0.000	0.000	0.000	0.000
297	B	721	ASP	-1	-0.773	-0.908	64.621	0.005	0.005	0.000	0.000	0.000	0.000
298	B	722	HIS	0	0.014	0.029	60.396	0.000	0.000	0.000	0.000	0.000	0.000
299	B	723	LYS	1	0.866	0.925	59.985	-0.007	-0.007	0.000	0.000	0.000	0.000
300	B	724	ALA	0	-0.008	0.015	61.132	0.000	0.000	0.000	0.000	0.000	0.000
301	B	725	PHE	0	-0.036	-0.036	58.763	0.000	0.000	0.000	0.000	0.000	0.000
302	B	726	TYR	0	-0.031	-0.025	61.998	0.000	0.000	0.000	0.000	0.000	0.000
303	B	727	VAL	0	0.000	-0.010	60.530	0.000	0.000	0.000	0.000	0.000	0.000
304	B	728	LEU	0	-0.010	0.000	62.849	0.000	0.000	0.000	0.000	0.000	0.000
305	B	729	PHE	0	0.030	0.002	61.316	0.000	0.000	0.000	0.000	0.000	0.000
306	B	730	THR	0	0.048	0.043	63.218	0.000	0.000	0.000	0.000	0.000	0.000
307	B	731	TRP	0	0.030	-0.023	60.172	0.000	0.000	0.000	0.000	0.000	0.000
308	B	732	ASP	-1	-0.872	-0.959	64.214	0.003	0.003	0.000	0.000	0.000	0.000
309	B	733	GLN	0	-0.086	-0.039	66.758	0.000	0.000	0.000	0.000	0.000	0.000
310	B	734	GLU	-1	-0.905	-0.931	69.444	0.002	0.002	0.000	0.000	0.000	0.000
311	B	735	ALA	0	-0.081	-0.040	69.898	0.000	0.000	0.000	0.000	0.000	0.000
312	B	736	GLN	0	-0.001	0.015	68.485	0.000	0.000	0.000	0.000	0.000	0.000
313	B	737	ILE	0	0.026	-0.011	67.824	0.000	0.000	0.000	0.000	0.000	0.000
314	B	738	TYR	0	0.012	-0.002	64.958	0.000	0.000	0.000	0.000	0.000	0.000
315	B	739	GLU	-1	-0.837	-0.893	64.975	0.004	0.004	0.000	0.000	0.000	0.000
316	B	740	LEU	0	-0.013	-0.005	61.202	0.000	0.000	0.000	0.000	0.000	0.000
317	B	741	VAL	0	-0.018	-0.032	62.853	0.000	0.000	0.000	0.000	0.000	0.000
318	B	742	ALA	0	0.016	0.018	57.922	0.000	0.000	0.000	0.000	0.000	0.000
319	B	743	GLN	0	0.067	0.040	58.539	0.000	0.000	0.000	0.000	0.000	0.000
320	B	744	THR	0	-0.055	-0.035	54.766	0.000	0.000	0.000	0.000	0.000	0.000
321	B	745	VAL	0	0.046	0.018	55.961	0.000	0.000	0.000	0.000	0.000	0.000
322	B	746	SER	0	0.004	-0.002	51.351	0.000	0.000	0.000	0.000	0.000	0.000
323	B	747	GLU	-1	-0.823	-0.925	52.366	0.008	0.008	0.000	0.000	0.000	0.000
324	B	748	ARG	1	0.796	0.877	53.819	-0.005	-0.005	0.000	0.000	0.000	0.000
325	B	749	LYS	1	0.871	0.932	52.583	-0.005	-0.005	0.000	0.000	0.000	0.000
326	B	750	ASN	0	0.011	0.016	49.133	0.000	0.000	0.000	0.000	0.000	0.000
327	B	751	TRP	0	0.051	0.035	51.411	0.000	0.000	0.000	0.000	0.000	0.000
328	B	752	CYS	0	-0.039	-0.013	53.974	0.000	0.000	0.000	0.000	0.000	0.000
329	B	753	ALA	0	-0.003	0.014	49.611	0.000	0.000	0.000	0.000	0.000	0.000
330	B	754	LEU	0	0.094	0.046	47.544	0.000	0.000	0.000	0.000	0.000	0.000
331	B	755	ILE	0	-0.016	0.000	50.974	0.000	0.000	0.000	0.000	0.000	0.000
332	B	756	THR	0	-0.084	-0.066	53.568	0.000	0.000	0.000	0.000	0.000	0.000
333	B	757	GLU	-1	-0.908	-0.941	47.526	0.005	0.005	0.000	0.000	0.000	0.000
334	B	758	THR	0	-0.027	-0.023	50.590	0.000	0.000	0.000	0.000	0.000	0.000
335	B	759	ALA	0	-0.026	-0.016	51.494	0.000	0.000	0.000	0.000	0.000	0.000
336	B	760	GLY	0	0.008	0.009	52.082	0.000	0.000	0.000	0.000	0.000	0.000
337	B	761	SER	0	-0.080	-0.053	48.932	0.000	0.000	0.000	0.000	0.000	0.000
338	B	762	LEU	0	-0.054	0.000	50.332	0.000	0.000	0.000	0.000	0.000	0.000
339	B	763	LYS	1	0.954	0.973	50.865	0.000	0.000	0.000	0.000	0.000	0.000
340	B	764	VAL	0	0.018	-0.001	54.394	0.000	0.000	0.000	0.000	0.000	0.000
341	B	765	PRO	0	-0.028	0.007	57.982	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)