FMO DATABASE

FMODB ID: G6L51

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	OptH
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	-5220350.131198
FMO2-HF: Nuclear repulsion	5079508.541963
FMO2-HF: Total energy	-140841.589235
FMO2-MP2: Total energy	-141251.097034

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.
-6.63	-1.061	0.145	-2.313	-3.4	0.003

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 : 0.096 / q_NPA : 0.034

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	0.031	-0.004	3.536	-1.783	0.189	0.025	-0.879	-1.118	0.002
4	B	414	GLN	0	0.018	0.035	3.295	-2.995	0.217	0.121	-1.362	-1.970	0.001
5	B	415	VAL	0	-0.015	0.000	4.452	-0.792	-0.407	-0.001	-0.072	-0.312	0.000
6	B	416	LYS	1	0.926	0.967	6.559	-0.423	-0.423	0.000	0.000	0.000	0.000
7	B	417	ARG	1	0.954	0.989	7.322	0.037	0.037	0.000	0.000	0.000	0.000
8	B	418	GLN	0	0.026	-0.005	8.591	-0.055	-0.055	0.000	0.000	0.000	0.000
9	B	419	GLU	-1	-0.946	-0.990	10.328	0.222	0.222	0.000	0.000	0.000	0.000
10	B	420	VAL	0	0.013	0.011	12.150	-0.047	-0.047	0.000	0.000	0.000	0.000
11	B	421	ILE	0	0.015	0.027	11.930	-0.030	-0.030	0.000	0.000	0.000	0.000
12	B	422	SER	0	-0.022	-0.025	14.474	-0.026	-0.026	0.000	0.000	0.000	0.000
13	B	423	GLU	-1	-0.980	-0.990	16.338	0.073	0.073	0.000	0.000	0.000	0.000
14	B	424	LEU	0	-0.009	-0.002	17.642	-0.017	-0.017	0.000	0.000	0.000	0.000
15	B	425	LEU	0	0.051	0.033	19.100	-0.012	-0.012	0.000	0.000	0.000	0.000
16	B	426	VAL	0	-0.005	-0.014	20.562	-0.010	-0.010	0.000	0.000	0.000	0.000
17	B	427	THR	0	-0.069	-0.060	21.829	-0.012	-0.012	0.000	0.000	0.000	0.000
18	B	428	GLU	-1	-0.667	-0.771	23.718	0.026	0.026	0.000	0.000	0.000	0.000
19	B	429	ALA	0	0.054	0.026	25.184	-0.006	-0.006	0.000	0.000	0.000	0.000
20	B	430	ALA	0	-0.105	-0.057	26.505	-0.004	-0.004	0.000	0.000	0.000	0.000
21	B	431	HIS	0	-0.023	-0.014	28.037	-0.001	-0.001	0.000	0.000	0.000	0.000
22	B	432	VAL	0	0.061	0.022	29.508	-0.003	-0.003	0.000	0.000	0.000	0.000
23	B	433	ARG	1	0.913	0.955	29.166	-0.047	-0.047	0.000	0.000	0.000	0.000
24	B	434	MET	0	-0.061	-0.022	32.647	-0.002	-0.002	0.000	0.000	0.000	0.000
25	B	435	LEU	0	0.072	0.045	33.302	-0.002	-0.002	0.000	0.000	0.000	0.000
26	B	436	ARG	1	0.991	0.992	34.861	-0.023	-0.023	0.000	0.000	0.000	0.000
27	B	437	VAL	0	-0.055	-0.002	36.777	-0.001	-0.001	0.000	0.000	0.000	0.000
28	B	438	LEU	0	0.002	-0.001	38.276	-0.001	-0.001	0.000	0.000	0.000	0.000
29	B	439	HIS	1	0.893	0.936	40.010	-0.016	-0.016	0.000	0.000	0.000	0.000
30	B	440	ASP	-1	-0.832	-0.908	41.014	0.018	0.018	0.000	0.000	0.000	0.000
31	B	441	LEU	0	-0.022	-0.031	41.444	-0.001	-0.001	0.000	0.000	0.000	0.000
32	B	442	PHE	0	-0.005	-0.007	42.093	0.000	0.000	0.000	0.000	0.000	0.000
33	B	443	PHE	0	-0.002	0.004	44.451	-0.001	-0.001	0.000	0.000	0.000	0.000
34	B	444	GLN	0	0.044	0.029	45.800	-0.001	-0.001	0.000	0.000	0.000	0.000
35	B	445	PRO	0	0.023	0.022	46.922	-0.001	-0.001	0.000	0.000	0.000	0.000
36	B	446	MET	0	-0.055	-0.023	47.154	-0.001	-0.001	0.000	0.000	0.000	0.000
37	B	447	ALA	0	-0.011	0.003	50.295	-0.001	-0.001	0.000	0.000	0.000	0.000
38	B	448	GLU	-1	-0.928	-0.973	51.230	0.011	0.011	0.000	0.000	0.000	0.000
39	B	449	CYS	0	-0.088	-0.037	53.831	0.000	0.000	0.000	0.000	0.000	0.000
40	B	450	LEU	0	-0.030	-0.011	55.456	0.000	0.000	0.000	0.000	0.000	0.000
41	B	451	PHE	0	-0.051	-0.019	53.251	0.000	0.000	0.000	0.000	0.000	0.000
42	B	452	PHE	0	0.009	-0.019	51.272	0.000	0.000	0.000	0.000	0.000	0.000
43	B	453	PRO	0	-0.031	0.032	55.132	0.000	0.000	0.000	0.000	0.000	0.000
44	B	454	LEU	0	0.074	0.016	51.225	0.000	0.000	0.000	0.000	0.000	0.000
45	B	455	GLU	-1	-0.899	-0.957	52.108	0.006	0.006	0.000	0.000	0.000	0.000
46	B	456	GLU	-1	-0.855	-0.957	51.842	0.008	0.008	0.000	0.000	0.000	0.000
47	B	457	LEU	0	-0.027	0.013	48.664	0.001	0.001	0.000	0.000	0.000	0.000
48	B	458	GLN	0	0.016	-0.012	47.750	0.001	0.001	0.000	0.000	0.000	0.000
49	B	459	ASN	0	-0.080	-0.034	46.951	0.000	0.000	0.000	0.000	0.000	0.000
50	B	460	ILE	0	-0.016	-0.002	46.000	0.000	0.000	0.000	0.000	0.000	0.000
51	B	461	PHE	0	-0.036	-0.021	42.577	0.001	0.001	0.000	0.000	0.000	0.000
52	B	462	PRO	0	0.003	0.016	42.036	0.000	0.000	0.000	0.000	0.000	0.000
53	B	463	SER	0	-0.054	-0.056	40.785	-0.001	-0.001	0.000	0.000	0.000	0.000
54	B	464	LEU	0	0.013	0.037	38.677	0.000	0.000	0.000	0.000	0.000	0.000
55	B	465	ASP	-1	-0.859	-0.940	39.207	0.012	0.012	0.000	0.000	0.000	0.000
56	B	466	GLU	-1	-0.796	-0.896	37.805	0.007	0.007	0.000	0.000	0.000	0.000
57	B	467	LEU	0	-0.047	-0.022	34.508	0.000	0.000	0.000	0.000	0.000	0.000
58	B	468	ILE	0	-0.022	-0.029	34.491	0.002	0.002	0.000	0.000	0.000	0.000
59	B	469	GLU	-1	-0.863	-0.902	33.992	0.014	0.014	0.000	0.000	0.000	0.000
60	B	470	VAL	0	0.000	0.014	31.982	0.001	0.001	0.000	0.000	0.000	0.000
61	B	471	HIS	1	0.748	0.856	28.633	-0.021	-0.021	0.000	0.000	0.000	0.000
62	B	472	SER	0	0.013	-0.015	29.079	0.004	0.004	0.000	0.000	0.000	0.000
63	B	473	LEU	0	0.030	0.030	29.888	0.001	0.001	0.000	0.000	0.000	0.000
64	B	474	PHE	0	-0.039	-0.015	22.210	0.000	0.000	0.000	0.000	0.000	0.000
65	B	475	LEU	0	0.000	-0.015	24.972	0.003	0.003	0.000	0.000	0.000	0.000
66	B	476	ASP	-1	-0.899	-0.952	25.340	0.024	0.024	0.000	0.000	0.000	0.000
67	B	477	ARG	1	0.889	0.931	24.484	0.001	0.001	0.000	0.000	0.000	0.000
68	B	478	LEU	0	-0.010	0.002	19.875	0.000	0.000	0.000	0.000	0.000	0.000
69	B	479	MET	0	-0.007	0.002	20.827	0.005	0.005	0.000	0.000	0.000	0.000
70	B	480	LYS	1	0.967	0.997	21.626	0.001	0.001	0.000	0.000	0.000	0.000
71	B	481	ARG	1	0.911	0.915	17.589	0.013	0.013	0.000	0.000	0.000	0.000
72	B	482	ARG	1	0.917	0.963	14.814	-0.128	-0.128	0.000	0.000	0.000	0.000
73	B	483	GLN	0	-0.090	-0.061	18.046	0.010	0.010	0.000	0.000	0.000	0.000
74	B	484	GLU	-1	-0.977	-0.954	19.468	0.000	0.000	0.000	0.000	0.000	0.000
75	B	485	SER	0	0.056	0.031	14.458	-0.008	-0.008	0.000	0.000	0.000	0.000
76	B	486	GLY	0	-0.097	-0.058	15.072	0.012	0.012	0.000	0.000	0.000	0.000
77	B	487	TYR	0	-0.051	-0.005	12.719	-0.029	-0.029	0.000	0.000	0.000	0.000
78	B	488	LEU	0	-0.071	-0.058	7.064	0.048	0.048	0.000	0.000	0.000	0.000
79	B	489	ILE	0	-0.111	-0.052	9.915	0.050	0.050	0.000	0.000	0.000	0.000
80	B	490	GLU	-1	-0.823	-0.900	9.741	0.004	0.004	0.000	0.000	0.000	0.000
81	B	491	GLU	-1	-0.862	-0.912	11.350	-0.082	-0.082	0.000	0.000	0.000	0.000
82	B	492	ILE	0	-0.080	-0.062	14.587	0.027	0.027	0.000	0.000	0.000	0.000
83	B	493	GLY	0	0.019	-0.007	16.619	0.007	0.007	0.000	0.000	0.000	0.000
84	B	494	ASP	-1	-0.748	-0.841	18.344	-0.026	-0.026	0.000	0.000	0.000	0.000
85	B	495	VAL	0	-0.030	-0.014	20.377	0.005	0.005	0.000	0.000	0.000	0.000
86	B	496	LEU	0	-0.030	-0.030	18.192	0.004	0.004	0.000	0.000	0.000	0.000
87	B	497	LEU	0	0.000	0.020	21.468	0.002	0.002	0.000	0.000	0.000	0.000
88	B	498	ALA	0	-0.043	-0.022	24.121	0.001	0.001	0.000	0.000	0.000	0.000
89	B	499	ARG	1	0.787	0.909	24.324	-0.010	-0.010	0.000	0.000	0.000	0.000
90	B	500	PHE	0	-0.035	-0.028	23.014	0.004	0.004	0.000	0.000	0.000	0.000
91	B	501	ASP	-1	-0.830	-0.917	26.474	-0.021	-0.021	0.000	0.000	0.000	0.000
92	B	502	GLY	0	0.023	0.032	28.403	0.000	0.000	0.000	0.000	0.000	0.000
93	B	503	ALA	0	-0.044	-0.029	31.606	0.002	0.002	0.000	0.000	0.000	0.000
94	B	504	GLU	-1	-0.864	-0.940	30.886	0.000	0.000	0.000	0.000	0.000	0.000
95	B	505	GLY	0	0.033	0.031	30.330	0.002	0.002	0.000	0.000	0.000	0.000
96	B	506	SER	0	-0.008	-0.025	30.929	0.002	0.002	0.000	0.000	0.000	0.000
97	B	507	TRP	0	-0.111	-0.055	34.349	0.001	0.001	0.000	0.000	0.000	0.000
98	B	508	PHE	0	0.055	0.012	29.427	0.002	0.002	0.000	0.000	0.000	0.000
99	B	509	GLN	0	0.055	0.026	32.875	0.002	0.002	0.000	0.000	0.000	0.000
100	B	510	LYS	1	0.933	0.969	34.057	0.001	0.001	0.000	0.000	0.000	0.000
101	B	511	ILE	0	-0.052	-0.025	36.149	0.001	0.001	0.000	0.000	0.000	0.000
102	B	512	SER	0	0.006	-0.005	33.418	0.001	0.001	0.000	0.000	0.000	0.000
103	B	513	SER	0	0.010	0.013	35.485	0.001	0.001	0.000	0.000	0.000	0.000
104	B	514	ARG	1	0.963	1.005	37.284	-0.004	-0.004	0.000	0.000	0.000	0.000
105	B	515	PHE	0	-0.055	-0.029	37.508	0.000	0.000	0.000	0.000	0.000	0.000
106	B	516	CYS	0	-0.008	-0.010	35.707	0.001	0.001	0.000	0.000	0.000	0.000
107	B	517	SER	0	-0.003	-0.033	38.325	0.000	0.000	0.000	0.000	0.000	0.000
108	B	518	ARG	1	0.852	0.943	41.314	-0.007	-0.007	0.000	0.000	0.000	0.000
109	B	519	GLN	0	0.033	0.039	38.122	0.001	0.001	0.000	0.000	0.000	0.000
110	B	520	SER	0	0.012	-0.011	41.984	0.000	0.000	0.000	0.000	0.000	0.000
111	B	521	PHE	0	0.080	0.036	44.354	0.000	0.000	0.000	0.000	0.000	0.000
112	B	522	ALA	0	0.020	0.008	44.119	0.000	0.000	0.000	0.000	0.000	0.000
113	B	523	LEU	0	-0.025	-0.025	41.682	0.000	0.000	0.000	0.000	0.000	0.000
114	B	524	GLU	-1	-0.998	-0.985	46.071	0.010	0.010	0.000	0.000	0.000	0.000
115	B	525	GLN	0	0.008	-0.005	49.388	0.000	0.000	0.000	0.000	0.000	0.000
116	B	526	LEU	0	-0.014	0.007	45.906	0.000	0.000	0.000	0.000	0.000	0.000
117	B	527	LYS	1	0.975	0.980	48.410	-0.014	-0.014	0.000	0.000	0.000	0.000
118	B	528	ALA	0	-0.021	-0.005	50.960	0.000	0.000	0.000	0.000	0.000	0.000
119	B	529	LYS	1	0.914	0.977	53.613	-0.010	-0.010	0.000	0.000	0.000	0.000
120	B	530	GLN	0	0.013	-0.007	48.317	0.000	0.000	0.000	0.000	0.000	0.000
121	B	531	ARG	1	0.910	0.956	51.941	-0.012	-0.012	0.000	0.000	0.000	0.000
122	B	532	LYS	1	0.925	0.964	56.453	-0.008	-0.008	0.000	0.000	0.000	0.000
123	B	533	ASP	-1	-0.835	-0.925	57.843	0.010	0.010	0.000	0.000	0.000	0.000
124	B	534	PRO	0	0.038	0.032	57.416	0.001	0.001	0.000	0.000	0.000	0.000
125	B	535	ARG	1	0.960	0.981	57.510	-0.009	-0.009	0.000	0.000	0.000	0.000
126	B	536	PHE	0	-0.003	-0.019	50.134	0.000	0.000	0.000	0.000	0.000	0.000
127	B	537	CYS	0	-0.017	-0.010	53.262	0.001	0.001	0.000	0.000	0.000	0.000
128	B	538	ALA	0	0.028	0.014	52.635	0.001	0.001	0.000	0.000	0.000	0.000
129	B	539	PHE	0	0.008	0.008	49.191	0.001	0.001	0.000	0.000	0.000	0.000
130	B	540	VAL	0	0.017	0.015	47.400	0.001	0.001	0.000	0.000	0.000	0.000
131	B	541	GLN	0	-0.039	-0.016	47.981	0.001	0.001	0.000	0.000	0.000	0.000
132	B	542	GLU	-1	-0.903	-0.957	48.177	0.017	0.017	0.000	0.000	0.000	0.000
133	B	543	ALA	0	0.031	0.029	45.989	0.001	0.001	0.000	0.000	0.000	0.000
134	B	544	GLU	-1	-0.874	-0.978	43.849	0.021	0.021	0.000	0.000	0.000	0.000
135	B	545	SER	0	-0.086	-0.033	43.440	0.001	0.001	0.000	0.000	0.000	0.000
136	B	546	ARG	1	0.897	0.958	43.603	-0.017	-0.017	0.000	0.000	0.000	0.000
137	B	547	PRO	0	0.056	0.022	39.539	0.001	0.001	0.000	0.000	0.000	0.000
138	B	548	ARG	1	0.803	0.874	37.469	-0.022	-0.022	0.000	0.000	0.000	0.000
139	B	549	CYS	0	0.038	0.048	37.514	0.001	0.001	0.000	0.000	0.000	0.000
140	B	550	ARG	1	0.887	0.931	30.142	-0.043	-0.043	0.000	0.000	0.000	0.000
141	B	551	ARG	1	0.934	0.948	35.628	-0.031	-0.031	0.000	0.000	0.000	0.000
142	B	552	LEU	0	0.010	0.042	33.950	0.000	0.000	0.000	0.000	0.000	0.000
143	B	553	GLN	0	0.004	0.001	38.122	-0.001	-0.001	0.000	0.000	0.000	0.000
144	B	554	LEU	0	0.021	0.019	40.450	0.001	0.001	0.000	0.000	0.000	0.000
145	B	555	LYS	1	0.883	0.925	41.535	-0.021	-0.021	0.000	0.000	0.000	0.000
146	B	556	ASP	-1	-0.811	-0.910	37.233	0.026	0.026	0.000	0.000	0.000	0.000
147	B	557	MET	0	-0.049	-0.034	36.794	0.001	0.001	0.000	0.000	0.000	0.000
148	B	558	ILE	0	0.001	0.004	36.764	0.000	0.000	0.000	0.000	0.000	0.000
149	B	559	PRO	0	0.000	0.000	36.378	-0.001	-0.001	0.000	0.000	0.000	0.000
150	B	560	THR	0	-0.036	-0.022	32.272	0.002	0.002	0.000	0.000	0.000	0.000
151	B	561	GLU	-1	-0.780	-0.870	32.053	0.020	0.020	0.000	0.000	0.000	0.000
152	B	562	MET	0	0.116	0.047	31.771	0.000	0.000	0.000	0.000	0.000	0.000
153	B	563	GLN	0	-0.046	-0.016	29.513	-0.001	-0.001	0.000	0.000	0.000	0.000
154	B	564	ARG	1	0.760	0.884	23.243	-0.042	-0.042	0.000	0.000	0.000	0.000
155	B	565	LEU	0	0.060	0.020	26.833	0.001	0.001	0.000	0.000	0.000	0.000
156	B	566	THR	0	-0.012	-0.018	27.572	-0.001	-0.001	0.000	0.000	0.000	0.000
157	B	567	LYS	1	0.895	0.937	23.458	-0.046	-0.046	0.000	0.000	0.000	0.000
158	B	568	TYR	0	-0.019	-0.038	22.388	0.003	0.003	0.000	0.000	0.000	0.000
159	B	569	PRO	0	0.071	0.046	21.138	0.001	0.001	0.000	0.000	0.000	0.000
160	B	570	LEU	0	-0.021	-0.018	19.849	-0.002	-0.002	0.000	0.000	0.000	0.000
161	B	571	LEU	0	0.012	0.021	17.691	0.001	0.001	0.000	0.000	0.000	0.000
162	B	572	LEU	0	0.033	0.007	16.353	0.004	0.004	0.000	0.000	0.000	0.000
163	B	573	GLN	0	0.029	0.016	15.947	-0.013	-0.013	0.000	0.000	0.000	0.000
164	B	574	SER	0	-0.040	-0.017	13.704	-0.017	-0.017	0.000	0.000	0.000	0.000
165	B	575	ILE	0	0.035	0.010	12.104	-0.006	-0.006	0.000	0.000	0.000	0.000
166	B	576	GLY	0	0.014	0.021	11.739	-0.025	-0.025	0.000	0.000	0.000	0.000
167	B	577	GLN	0	-0.064	-0.040	11.716	-0.018	-0.018	0.000	0.000	0.000	0.000
168	B	578	ASN	0	-0.072	-0.050	7.345	-0.070	-0.070	0.000	0.000	0.000	0.000
169	B	579	THR	0	-0.004	0.009	7.402	-0.027	-0.027	0.000	0.000	0.000	0.000
170	B	580	GLU	-1	-0.886	-0.929	6.342	-0.385	-0.385	0.000	0.000	0.000	0.000
171	B	581	GLU	-1	-0.832	-0.929	8.321	-0.141	-0.141	0.000	0.000	0.000	0.000
172	B	582	PRO	0	0.005	-0.007	11.256	0.037	0.037	0.000	0.000	0.000	0.000
173	B	583	THR	0	0.003	0.002	14.599	0.028	0.028	0.000	0.000	0.000	0.000
174	B	584	GLU	-1	-0.749	-0.892	12.870	-0.043	-0.043	0.000	0.000	0.000	0.000
175	B	585	ARG	1	0.914	0.955	12.192	0.156	0.156	0.000	0.000	0.000	0.000
176	B	586	GLU	-1	-0.970	-0.961	14.538	-0.062	-0.062	0.000	0.000	0.000	0.000
177	B	587	LYS	1	0.962	0.980	18.047	0.090	0.090	0.000	0.000	0.000	0.000
178	B	588	VAL	0	-0.028	-0.009	14.405	0.013	0.013	0.000	0.000	0.000	0.000
179	B	589	GLU	-1	-0.920	-0.968	16.801	-0.059	-0.059	0.000	0.000	0.000	0.000
180	B	590	LEU	0	0.010	0.022	18.758	0.009	0.009	0.000	0.000	0.000	0.000
181	B	591	ALA	0	0.025	-0.003	20.388	0.007	0.007	0.000	0.000	0.000	0.000
182	B	592	ALA	0	-0.059	-0.056	19.550	0.007	0.007	0.000	0.000	0.000	0.000
183	B	593	GLU	-1	-0.915	-0.944	21.670	-0.015	-0.015	0.000	0.000	0.000	0.000
184	B	594	CYS	0	0.097	0.061	24.305	0.003	0.003	0.000	0.000	0.000	0.000
185	B	595	CYS	0	-0.084	-0.036	24.069	0.004	0.004	0.000	0.000	0.000	0.000
186	B	596	ARG	1	0.846	0.918	20.774	0.017	0.017	0.000	0.000	0.000	0.000
187	B	597	GLU	-1	-0.866	-0.931	26.990	-0.011	-0.011	0.000	0.000	0.000	0.000
188	B	598	ILE	0	-0.043	-0.009	28.831	0.002	0.002	0.000	0.000	0.000	0.000
189	B	599	LEU	0	-0.058	-0.020	27.767	0.002	0.002	0.000	0.000	0.000	0.000
190	B	600	HIS	0	-0.055	-0.022	30.691	0.001	0.001	0.000	0.000	0.000	0.000
191	B	601	HIS	0	0.021	-0.010	32.766	0.001	0.001	0.000	0.000	0.000	0.000
192	B	602	VAL	0	0.009	-0.016	33.239	0.000	0.000	0.000	0.000	0.000	0.000
193	B	603	ASN	0	-0.001	-0.006	32.568	0.001	0.001	0.000	0.000	0.000	0.000
194	B	604	GLN	0	-0.074	-0.025	36.276	0.000	0.000	0.000	0.000	0.000	0.000
195	B	605	ALA	0	0.051	0.022	38.916	0.000	0.000	0.000	0.000	0.000	0.000
196	B	606	VAL	0	-0.050	-0.016	37.863	0.000	0.000	0.000	0.000	0.000	0.000
197	B	607	ARG	1	0.921	0.982	40.659	-0.005	-0.005	0.000	0.000	0.000	0.000
198	B	608	ASP	-1	-0.881	-0.930	42.678	0.002	0.002	0.000	0.000	0.000	0.000
199	B	609	MET	0	-0.051	-0.020	44.129	0.000	0.000	0.000	0.000	0.000	0.000
200	B	610	GLU	-1	-0.941	-0.994	42.422	0.011	0.011	0.000	0.000	0.000	0.000
201	B	611	ASP	-1	-0.832	-0.926	46.175	0.005	0.005	0.000	0.000	0.000	0.000
202	B	612	LEU	0	-0.073	-0.027	48.233	0.000	0.000	0.000	0.000	0.000	0.000
203	B	613	LEU	0	-0.058	-0.047	48.336	0.000	0.000	0.000	0.000	0.000	0.000
204	B	614	ARG	1	0.955	0.997	48.961	-0.008	-0.008	0.000	0.000	0.000	0.000
205	B	615	LEU	0	0.057	0.029	51.892	0.000	0.000	0.000	0.000	0.000	0.000
206	B	616	LYS	1	0.889	0.947	54.057	-0.004	-0.004	0.000	0.000	0.000	0.000
207	B	617	ASP	-1	-0.907	-0.967	55.530	0.006	0.006	0.000	0.000	0.000	0.000
208	B	618	TYR	0	-0.036	-0.043	55.111	0.000	0.000	0.000	0.000	0.000	0.000
209	B	619	GLN	0	0.004	0.022	58.412	0.000	0.000	0.000	0.000	0.000	0.000
210	B	620	ARG	1	0.885	0.945	56.657	-0.005	-0.005	0.000	0.000	0.000	0.000
211	B	621	ARG	1	0.777	0.905	59.111	-0.006	-0.006	0.000	0.000	0.000	0.000
212	B	622	LEU	0	0.038	0.024	61.527	0.000	0.000	0.000	0.000	0.000	0.000
213	B	623	ASP	-1	-0.912	-0.933	64.714	0.003	0.003	0.000	0.000	0.000	0.000
214	B	624	LEU	0	0.035	-0.007	66.894	0.000	0.000	0.000	0.000	0.000	0.000
215	B	625	SER	0	-0.043	-0.018	69.025	0.000	0.000	0.000	0.000	0.000	0.000
216	B	626	HIS	0	0.015	-0.002	72.368	0.000	0.000	0.000	0.000	0.000	0.000
217	B	627	LEU	0	0.047	0.023	67.481	0.000	0.000	0.000	0.000	0.000	0.000
218	B	628	ARG	1	0.746	0.863	68.587	-0.002	-0.002	0.000	0.000	0.000	0.000
219	B	629	GLN	0	-0.057	-0.044	73.708	0.000	0.000	0.000	0.000	0.000	0.000
220	B	630	SER	0	0.043	0.055	74.596	0.000	0.000	0.000	0.000	0.000	0.000
221	B	631	SER	0	-0.031	-0.017	76.478	0.000	0.000	0.000	0.000	0.000	0.000
222	B	632	ASP	-1	-0.891	-0.950	74.425	0.002	0.002	0.000	0.000	0.000	0.000
223	B	633	PRO	0	0.050	0.000	73.757	0.000	0.000	0.000	0.000	0.000	0.000
224	B	634	MET	0	-0.080	-0.017	67.417	0.000	0.000	0.000	0.000	0.000	0.000
225	B	635	LEU	0	0.070	0.011	68.906	0.000	0.000	0.000	0.000	0.000	0.000
226	B	636	SER	0	-0.030	-0.011	69.586	0.000	0.000	0.000	0.000	0.000	0.000
227	B	637	GLU	-1	-0.964	-0.973	64.837	0.000	0.000	0.000	0.000	0.000	0.000
228	B	638	PHE	0	-0.007	-0.009	62.764	0.000	0.000	0.000	0.000	0.000	0.000
229	B	639	LYS	1	1.049	1.025	66.397	-0.001	-0.001	0.000	0.000	0.000	0.000
230	B	640	ASN	0	-0.120	-0.071	66.445	0.000	0.000	0.000	0.000	0.000	0.000
231	B	641	LEU	0	0.107	0.076	61.168	0.000	0.000	0.000	0.000	0.000	0.000
232	B	642	ASP	-1	-0.859	-0.929	58.938	0.002	0.002	0.000	0.000	0.000	0.000
233	B	643	ILE	0	-0.002	-0.027	57.038	0.000	0.000	0.000	0.000	0.000	0.000
234	B	644	THR	0	-0.066	-0.038	55.050	0.000	0.000	0.000	0.000	0.000	0.000
235	B	645	LYS	1	0.938	0.959	52.592	-0.001	-0.001	0.000	0.000	0.000	0.000
236	B	646	LYS	1	0.864	0.958	52.280	-0.002	-0.002	0.000	0.000	0.000	0.000
237	B	647	LYS	1	0.973	0.995	46.712	-0.001	-0.001	0.000	0.000	0.000	0.000
238	B	648	LEU	0	0.002	0.005	49.513	0.000	0.000	0.000	0.000	0.000	0.000
239	B	649	VAL	0	-0.005	0.006	48.356	0.001	0.001	0.000	0.000	0.000	0.000
240	B	650	HIS	0	-0.001	-0.004	48.518	0.001	0.001	0.000	0.000	0.000	0.000
241	B	651	GLU	-1	-0.773	-0.866	50.960	0.006	0.006	0.000	0.000	0.000	0.000
242	B	652	GLY	0	0.000	0.006	53.289	0.000	0.000	0.000	0.000	0.000	0.000
243	B	653	PRO	0	-0.021	0.005	55.711	0.000	0.000	0.000	0.000	0.000	0.000
244	B	654	LEU	0	-0.006	-0.009	58.163	0.000	0.000	0.000	0.000	0.000	0.000
245	B	655	THR	0	-0.009	0.002	61.107	0.000	0.000	0.000	0.000	0.000	0.000
246	B	656	TRP	0	0.000	-0.004	64.624	0.000	0.000	0.000	0.000	0.000	0.000
247	B	657	ARG	1	0.930	0.965	66.732	-0.004	-0.004	0.000	0.000	0.000	0.000
248	B	658	VAL	0	0.014	0.030	69.428	0.000	0.000	0.000	0.000	0.000	0.000
249	B	659	THR	0	0.031	-0.010	71.788	0.000	0.000	0.000	0.000	0.000	0.000
250	B	660	LYS	1	0.962	0.996	74.027	-0.003	-0.003	0.000	0.000	0.000	0.000
251	B	661	ASP	-1	-0.899	-0.956	74.973	0.003	0.003	0.000	0.000	0.000	0.000
252	B	662	LYS	1	0.826	0.905	75.504	-0.003	-0.003	0.000	0.000	0.000	0.000
253	B	663	ALA	0	0.016	0.013	71.266	0.000	0.000	0.000	0.000	0.000	0.000
254	B	664	VAL	0	-0.007	0.002	68.728	0.000	0.000	0.000	0.000	0.000	0.000
255	B	665	GLU	-1	-0.916	-0.952	65.984	0.006	0.006	0.000	0.000	0.000	0.000
256	B	666	VAL	0	-0.040	-0.029	63.127	0.000	0.000	0.000	0.000	0.000	0.000
257	B	667	HIS	0	-0.081	-0.059	56.131	0.000	0.000	0.000	0.000	0.000	0.000
258	B	668	VAL	0	-0.001	-0.004	57.749	0.000	0.000	0.000	0.000	0.000	0.000
259	B	669	LEU	0	-0.013	-0.003	55.121	0.000	0.000	0.000	0.000	0.000	0.000
260	B	670	LEU	0	0.012	-0.002	51.982	0.000	0.000	0.000	0.000	0.000	0.000
261	B	671	LEU	0	-0.022	-0.023	52.924	0.000	0.000	0.000	0.000	0.000	0.000
262	B	672	ASP	-1	-0.854	-0.947	50.436	0.001	0.001	0.000	0.000	0.000	0.000
263	B	673	ASP	-1	-0.845	-0.931	52.345	0.000	0.000	0.000	0.000	0.000	0.000
264	B	674	LEU	0	-0.065	-0.026	55.795	0.000	0.000	0.000	0.000	0.000	0.000
265	B	675	LEU	0	-0.015	0.007	57.286	0.000	0.000	0.000	0.000	0.000	0.000
266	B	676	LEU	0	-0.032	-0.028	59.115	0.000	0.000	0.000	0.000	0.000	0.000
267	B	677	LEU	0	0.001	0.007	60.394	0.000	0.000	0.000	0.000	0.000	0.000
268	B	678	LEU	0	-0.008	0.002	60.207	0.000	0.000	0.000	0.000	0.000	0.000
269	B	679	GLN	0	0.056	0.026	63.844	0.000	0.000	0.000	0.000	0.000	0.000
270	B	680	ARG	1	0.940	0.960	59.368	-0.006	-0.006	0.000	0.000	0.000	0.000
271	B	681	GLN	0	-0.073	-0.026	65.599	0.000	0.000	0.000	0.000	0.000	0.000
272	B	682	ASP	-1	-0.815	-0.915	67.840	0.005	0.005	0.000	0.000	0.000	0.000
273	B	683	GLU	-1	-0.905	-0.961	63.095	0.006	0.006	0.000	0.000	0.000	0.000
274	B	684	ARG	1	0.870	0.940	64.379	-0.004	-0.004	0.000	0.000	0.000	0.000
275	B	685	LEU	0	0.005	0.005	60.601	0.000	0.000	0.000	0.000	0.000	0.000
276	B	686	LEU	0	-0.023	0.007	65.154	0.000	0.000	0.000	0.000	0.000	0.000
277	B	687	LEU	0	0.015	0.006	64.038	0.000	0.000	0.000	0.000	0.000	0.000
278	B	688	LYS	1	0.928	0.969	67.891	-0.003	-0.003	0.000	0.000	0.000	0.000
279	B	689	SER	0	0.011	0.015	70.549	0.000	0.000	0.000	0.000	0.000	0.000
280	B	704	LEU	0	0.005	0.007	70.234	0.000	0.000	0.000	0.000	0.000	0.000
281	B	705	ARG	1	0.918	0.943	68.647	-0.001	-0.001	0.000	0.000	0.000	0.000
282	B	706	PRO	0	0.012	0.016	66.270	0.000	0.000	0.000	0.000	0.000	0.000
283	B	707	VAL	0	-0.010	-0.011	62.837	0.000	0.000	0.000	0.000	0.000	0.000
284	B	708	LEU	0	-0.021	0.000	62.093	0.000	0.000	0.000	0.000	0.000	0.000
285	B	709	ARG	1	0.973	0.994	60.935	0.000	0.000	0.000	0.000	0.000	0.000
286	B	710	LEU	0	0.049	0.007	55.144	0.000	0.000	0.000	0.000	0.000	0.000
287	B	711	THR	0	-0.015	0.002	57.398	0.000	0.000	0.000	0.000	0.000	0.000
288	B	712	SER	0	-0.044	-0.007	58.842	0.000	0.000	0.000	0.000	0.000	0.000
289	B	713	ALA	0	-0.029	0.006	58.374	0.000	0.000	0.000	0.000	0.000	0.000
290	B	714	MET	0	0.022	0.008	58.734	0.000	0.000	0.000	0.000	0.000	0.000
291	B	715	THR	0	0.000	0.005	56.770	0.000	0.000	0.000	0.000	0.000	0.000
292	B	716	ARG	1	0.915	0.949	59.613	-0.003	-0.003	0.000	0.000	0.000	0.000
293	B	717	GLU	-1	-0.891	-0.933	58.976	0.005	0.005	0.000	0.000	0.000	0.000
294	B	718	VAL	0	0.011	0.011	61.144	0.000	0.000	0.000	0.000	0.000	0.000
295	B	719	ALA	0	-0.005	-0.006	64.071	0.000	0.000	0.000	0.000	0.000	0.000
296	B	720	THR	0	-0.037	-0.018	65.937	0.000	0.000	0.000	0.000	0.000	0.000
297	B	721	ASP	-1	-0.814	-0.934	64.912	0.005	0.005	0.000	0.000	0.000	0.000
298	B	722	HIS	0	0.025	0.032	60.277	0.000	0.000	0.000	0.000	0.000	0.000
299	B	723	LYS	1	0.856	0.923	59.674	-0.007	-0.007	0.000	0.000	0.000	0.000
300	B	724	ALA	0	0.011	0.023	60.925	0.000	0.000	0.000	0.000	0.000	0.000
301	B	725	PHE	0	-0.045	-0.030	58.642	0.000	0.000	0.000	0.000	0.000	0.000
302	B	726	TYR	0	-0.002	-0.003	61.793	0.000	0.000	0.000	0.000	0.000	0.000
303	B	727	VAL	0	0.014	0.000	60.428	0.000	0.000	0.000	0.000	0.000	0.000
304	B	728	LEU	0	-0.014	-0.007	62.656	0.000	0.000	0.000	0.000	0.000	0.000
305	B	729	PHE	0	0.030	0.006	61.155	0.000	0.000	0.000	0.000	0.000	0.000
306	B	730	THR	0	0.070	0.065	63.267	0.000	0.000	0.000	0.000	0.000	0.000
307	B	731	TRP	0	0.043	-0.021	60.216	0.000	0.000	0.000	0.000	0.000	0.000
308	B	732	ASP	-1	-0.898	-0.977	64.105	0.001	0.001	0.000	0.000	0.000	0.000
309	B	733	GLN	0	-0.067	-0.015	66.347	0.000	0.000	0.000	0.000	0.000	0.000
310	B	734	GLU	-1	-0.869	-0.926	68.995	0.000	0.000	0.000	0.000	0.000	0.000
311	B	735	ALA	0	-0.110	-0.060	69.714	0.000	0.000	0.000	0.000	0.000	0.000
312	B	736	GLN	0	-0.010	-0.002	68.226	0.000	0.000	0.000	0.000	0.000	0.000
313	B	737	ILE	0	0.030	-0.010	67.467	0.000	0.000	0.000	0.000	0.000	0.000
314	B	738	TYR	0	0.012	0.017	64.767	0.000	0.000	0.000	0.000	0.000	0.000
315	B	739	GLU	-1	-0.901	-0.951	64.774	0.004	0.004	0.000	0.000	0.000	0.000
316	B	740	LEU	0	-0.014	-0.008	61.059	0.000	0.000	0.000	0.000	0.000	0.000
317	B	741	VAL	0	-0.006	-0.018	62.664	0.000	0.000	0.000	0.000	0.000	0.000
318	B	742	ALA	0	0.001	0.005	57.722	0.000	0.000	0.000	0.000	0.000	0.000
319	B	743	GLN	0	0.061	0.041	58.217	0.000	0.000	0.000	0.000	0.000	0.000
320	B	744	THR	0	-0.054	-0.048	54.499	0.000	0.000	0.000	0.000	0.000	0.000
321	B	745	VAL	0	0.051	0.022	55.807	0.000	0.000	0.000	0.000	0.000	0.000
322	B	746	SER	0	-0.022	-0.017	51.129	0.000	0.000	0.000	0.000	0.000	0.000
323	B	747	GLU	-1	-0.821	-0.933	52.159	0.008	0.008	0.000	0.000	0.000	0.000
324	B	748	ARG	1	0.922	0.965	53.613	-0.006	-0.006	0.000	0.000	0.000	0.000
325	B	749	LYS	1	0.893	0.944	52.160	-0.007	-0.007	0.000	0.000	0.000	0.000
326	B	750	ASN	0	0.004	0.008	49.351	-0.001	-0.001	0.000	0.000	0.000	0.000
327	B	751	TRP	0	0.059	0.038	51.208	0.000	0.000	0.000	0.000	0.000	0.000
328	B	752	CYS	0	-0.043	-0.020	53.773	0.000	0.000	0.000	0.000	0.000	0.000
329	B	753	ALA	0	-0.009	0.005	49.391	0.000	0.000	0.000	0.000	0.000	0.000
330	B	754	LEU	0	0.105	0.045	47.451	0.000	0.000	0.000	0.000	0.000	0.000
331	B	755	ILE	0	-0.016	0.021	50.775	0.000	0.000	0.000	0.000	0.000	0.000
332	B	756	THR	0	-0.077	-0.046	52.960	0.000	0.000	0.000	0.000	0.000	0.000
333	B	757	GLU	-1	-0.943	-0.959	47.011	0.003	0.003	0.000	0.000	0.000	0.000
334	B	758	THR	0	-0.027	-0.051	50.397	0.000	0.000	0.000	0.000	0.000	0.000
335	B	759	ALA	0	-0.027	-0.012	51.304	0.000	0.000	0.000	0.000	0.000	0.000
336	B	760	GLY	0	0.009	0.009	51.893	0.000	0.000	0.000	0.000	0.000	0.000
337	B	761	SER	0	-0.067	-0.040	48.500	-0.001	-0.001	0.000	0.000	0.000	0.000
338	B	762	LEU	0	-0.058	-0.001	50.148	-0.001	-0.001	0.000	0.000	0.000	0.000
339	B	763	LYS	1	0.959	0.975	51.128	0.004	0.004	0.000	0.000	0.000	0.000
340	B	764	VAL	0	0.019	-0.001	54.221	0.000	0.000	0.000	0.000	0.000	0.000
341	B	765	PRO	0	-0.034	0.005	57.810	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)