FMO DATABASE

FMODB ID: LZMN9

Calculation Name: 3ODW-A-Xray372

Preferred Name: Rho guanine nucleotide exchange factor 1

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3ODW

Chain ID: A

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:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	343
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5287524.578848
FMO2-HF: Nuclear repulsion	5145485.054025
FMO2-HF: Total energy	-142039.524824
FMO2-MP2: Total energy	-142450.707812

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

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

Summations of interaction energy for fragment #1(A: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.
2.049	-1.645	1.813	5.87	-3.987	-0.009

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.006 / q_NPA : 0.001

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	A	413	SER	0	0.054	0.008	2.600	7.971	1.496	0.970	6.869	-1.364	-0.013
4	A	414	GLN	0	0.082	0.024	2.854	-3.450	-1.582	0.715	-0.793	-1.789	0.005
5	A	415	VAL	0	-0.058	-0.007	3.075	-2.676	-1.796	0.129	-0.202	-0.806	-0.001
6	A	416	LYS	1	0.848	0.923	5.179	-1.621	-1.588	-0.001	-0.004	-0.028	0.000
7	A	417	ARG	1	0.802	0.870	6.915	-1.608	-1.608	0.000	0.000	0.000	0.000
8	A	418	GLN	0	0.002	-0.014	6.915	-0.727	-0.727	0.000	0.000	0.000	0.000
9	A	419	GLU	-1	-0.855	-0.912	8.677	0.799	0.799	0.000	0.000	0.000	0.000
10	A	420	VAL	0	0.019	0.011	11.064	-0.157	-0.157	0.000	0.000	0.000	0.000
11	A	421	ILE	0	0.025	0.024	11.497	-0.135	-0.135	0.000	0.000	0.000	0.000
12	A	422	SER	0	-0.038	-0.035	12.538	-0.136	-0.136	0.000	0.000	0.000	0.000
13	A	423	GLU	-1	-0.942	-0.969	15.097	0.372	0.372	0.000	0.000	0.000	0.000
14	A	424	LEU	0	-0.007	0.027	16.892	-0.071	-0.071	0.000	0.000	0.000	0.000
15	A	425	LEU	0	0.045	0.023	17.609	-0.051	-0.051	0.000	0.000	0.000	0.000
16	A	426	VAL	0	-0.003	-0.006	18.578	-0.048	-0.048	0.000	0.000	0.000	0.000
17	A	427	THR	0	-0.051	-0.066	20.645	-0.043	-0.043	0.000	0.000	0.000	0.000
18	A	428	GLU	-1	-0.692	-0.791	22.685	0.199	0.199	0.000	0.000	0.000	0.000
19	A	429	ALA	0	0.023	0.014	23.966	-0.024	-0.024	0.000	0.000	0.000	0.000
20	A	430	ALA	0	-0.098	-0.060	25.096	-0.021	-0.021	0.000	0.000	0.000	0.000
21	A	431	HIS	0	0.003	-0.010	26.924	-0.011	-0.011	0.000	0.000	0.000	0.000
22	A	432	VAL	0	0.042	0.026	28.559	-0.015	-0.015	0.000	0.000	0.000	0.000
23	A	433	ARG	1	0.936	0.972	26.519	-0.181	-0.181	0.000	0.000	0.000	0.000
24	A	434	MET	0	-0.019	0.000	31.137	-0.013	-0.013	0.000	0.000	0.000	0.000
25	A	435	LEU	0	0.034	0.017	32.569	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	436	ARG	1	0.898	0.934	33.253	-0.126	-0.126	0.000	0.000	0.000	0.000
27	A	437	VAL	0	-0.052	-0.021	35.141	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	438	LEU	0	0.005	0.003	37.217	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	439	HIS	1	0.807	0.874	38.876	-0.092	-0.092	0.000	0.000	0.000	0.000
30	A	440	ASP	-1	-0.769	-0.855	39.102	0.088	0.088	0.000	0.000	0.000	0.000
31	A	441	LEU	0	-0.041	-0.024	40.112	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	442	PHE	0	-0.025	-0.020	40.516	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	443	PHE	0	0.005	0.010	43.204	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	444	GLN	0	0.002	-0.006	44.605	0.000	0.000	0.000	0.000	0.000	0.000
35	A	445	PRO	0	0.047	0.019	45.543	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	446	MET	0	-0.057	-0.024	46.755	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	447	ALA	0	0.005	0.008	49.435	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	448	GLU	-1	-0.887	-0.928	49.333	0.058	0.058	0.000	0.000	0.000	0.000
39	A	449	CYS	0	-0.082	-0.032	51.972	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	450	LEU	0	0.032	0.013	54.280	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	451	PHE	0	-0.035	-0.014	52.144	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	452	PHE	0	-0.020	-0.010	50.276	0.000	0.000	0.000	0.000	0.000	0.000
43	A	453	PRO	0	0.051	0.046	54.514	0.000	0.000	0.000	0.000	0.000	0.000
44	A	454	LEU	0	0.062	0.019	50.199	0.002	0.002	0.000	0.000	0.000	0.000
45	A	455	GLU	-1	-0.877	-0.946	51.193	0.052	0.052	0.000	0.000	0.000	0.000
46	A	456	GLU	-1	-0.862	-0.934	51.378	0.054	0.054	0.000	0.000	0.000	0.000
47	A	457	LEU	0	0.004	0.015	47.841	0.003	0.003	0.000	0.000	0.000	0.000
48	A	458	GLN	0	-0.017	-0.026	46.847	0.005	0.005	0.000	0.000	0.000	0.000
49	A	459	ASN	0	-0.087	-0.053	46.721	0.003	0.003	0.000	0.000	0.000	0.000
50	A	460	ILE	0	-0.022	-0.009	45.286	0.002	0.002	0.000	0.000	0.000	0.000
51	A	461	PHE	0	0.015	0.000	41.731	0.004	0.004	0.000	0.000	0.000	0.000
52	A	462	PRO	0	-0.006	0.012	41.678	0.001	0.001	0.000	0.000	0.000	0.000
53	A	463	SER	0	-0.027	-0.019	40.388	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	464	LEU	0	0.029	0.035	37.701	0.004	0.004	0.000	0.000	0.000	0.000
55	A	465	ASP	-1	-0.790	-0.890	38.161	0.090	0.090	0.000	0.000	0.000	0.000
56	A	466	GLU	-1	-0.804	-0.894	37.883	0.105	0.105	0.000	0.000	0.000	0.000
57	A	467	LEU	0	-0.038	-0.016	34.185	0.006	0.006	0.000	0.000	0.000	0.000
58	A	468	ILE	0	-0.034	-0.021	33.771	0.011	0.011	0.000	0.000	0.000	0.000
59	A	469	GLU	-1	-0.783	-0.866	33.026	0.127	0.127	0.000	0.000	0.000	0.000
60	A	470	VAL	0	-0.004	0.007	32.523	0.008	0.008	0.000	0.000	0.000	0.000
61	A	471	HIS	1	0.742	0.833	28.181	-0.159	-0.159	0.000	0.000	0.000	0.000
62	A	472	SER	0	-0.012	-0.035	28.353	0.015	0.015	0.000	0.000	0.000	0.000
63	A	473	LEU	0	0.062	0.041	28.502	0.009	0.009	0.000	0.000	0.000	0.000
64	A	474	PHE	0	-0.032	-0.019	21.987	0.010	0.010	0.000	0.000	0.000	0.000
65	A	475	LEU	0	0.002	-0.002	23.640	0.022	0.022	0.000	0.000	0.000	0.000
66	A	476	ASP	-1	-0.869	-0.932	23.884	0.175	0.175	0.000	0.000	0.000	0.000
67	A	477	ARG	1	0.816	0.894	23.964	-0.165	-0.165	0.000	0.000	0.000	0.000
68	A	478	LEU	0	0.000	0.003	19.028	0.019	0.019	0.000	0.000	0.000	0.000
69	A	479	MET	0	-0.025	-0.022	19.633	0.023	0.023	0.000	0.000	0.000	0.000
70	A	480	LYS	1	0.820	0.905	20.901	-0.178	-0.178	0.000	0.000	0.000	0.000
71	A	481	ARG	1	0.781	0.834	16.680	-0.306	-0.306	0.000	0.000	0.000	0.000
72	A	482	ARG	1	0.844	0.922	12.487	-0.440	-0.440	0.000	0.000	0.000	0.000
73	A	483	GLN	0	-0.019	-0.007	16.724	0.003	0.003	0.000	0.000	0.000	0.000
74	A	484	GLU	-1	-0.821	-0.889	18.784	0.186	0.186	0.000	0.000	0.000	0.000
75	A	485	SER	0	0.023	0.004	13.459	0.009	0.009	0.000	0.000	0.000	0.000
76	A	486	GLY	0	-0.016	0.009	13.695	0.011	0.011	0.000	0.000	0.000	0.000
77	A	487	TYR	0	-0.049	-0.038	11.401	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	488	LEU	0	-0.047	-0.018	5.934	0.061	0.061	0.000	0.000	0.000	0.000
79	A	489	ILE	0	0.004	0.002	9.706	-0.116	-0.116	0.000	0.000	0.000	0.000
80	A	490	GLU	-1	-0.753	-0.836	10.159	1.094	1.094	0.000	0.000	0.000	0.000
81	A	491	GLU	-1	-0.912	-0.957	11.885	0.175	0.175	0.000	0.000	0.000	0.000
82	A	492	ILE	0	-0.057	-0.024	15.002	-0.025	-0.025	0.000	0.000	0.000	0.000
83	A	493	GLY	0	0.047	-0.001	17.029	-0.034	-0.034	0.000	0.000	0.000	0.000
84	A	494	ASP	-1	-0.781	-0.856	19.040	0.249	0.249	0.000	0.000	0.000	0.000
85	A	495	VAL	0	-0.036	-0.018	20.275	-0.027	-0.027	0.000	0.000	0.000	0.000
86	A	496	LEU	0	-0.040	-0.020	18.039	-0.017	-0.017	0.000	0.000	0.000	0.000
87	A	497	LEU	0	0.083	0.032	22.259	-0.019	-0.019	0.000	0.000	0.000	0.000
88	A	498	ALA	0	-0.060	-0.024	24.924	-0.018	-0.018	0.000	0.000	0.000	0.000
89	A	499	ARG	1	0.824	0.899	26.185	-0.208	-0.208	0.000	0.000	0.000	0.000
90	A	500	PHE	0	-0.043	-0.005	23.458	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	501	ASP	-1	-0.778	-0.873	27.166	0.142	0.142	0.000	0.000	0.000	0.000
92	A	502	GLY	0	-0.002	0.000	28.925	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	503	ALA	0	-0.026	-0.017	32.344	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	504	GLU	-1	-0.810	-0.891	30.679	0.136	0.136	0.000	0.000	0.000	0.000
95	A	505	GLY	0	0.016	0.024	30.503	0.002	0.002	0.000	0.000	0.000	0.000
96	A	506	SER	0	-0.026	-0.030	31.157	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	507	TRP	0	-0.058	-0.050	34.834	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	508	PHE	0	0.030	0.005	29.397	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	509	GLN	0	0.042	0.019	33.197	0.001	0.001	0.000	0.000	0.000	0.000
100	A	510	LYS	1	0.879	0.958	34.260	-0.086	-0.086	0.000	0.000	0.000	0.000
101	A	511	ILE	0	-0.043	-0.019	36.114	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	512	SER	0	0.017	-0.022	32.699	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	513	SER	0	0.035	0.016	35.193	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	514	ARG	1	0.865	0.939	37.066	-0.088	-0.088	0.000	0.000	0.000	0.000
105	A	515	PHE	0	-0.024	-0.008	36.958	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	516	CYS	0	-0.002	-0.009	35.207	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	517	SER	0	-0.017	-0.032	37.953	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	518	ARG	1	0.861	0.947	41.161	-0.071	-0.071	0.000	0.000	0.000	0.000
109	A	519	GLN	0	0.032	0.025	36.837	0.003	0.003	0.000	0.000	0.000	0.000
110	A	520	SER	0	-0.022	-0.053	41.032	0.000	0.000	0.000	0.000	0.000	0.000
111	A	521	PHE	0	0.041	0.017	43.615	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	522	ALA	0	0.028	0.006	43.302	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	523	LEU	0	-0.022	-0.003	40.710	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	524	GLU	-1	-0.937	-0.969	45.107	0.059	0.059	0.000	0.000	0.000	0.000
115	A	525	GLN	0	-0.016	-0.011	48.607	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	526	LEU	0	-0.017	-0.004	44.991	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	527	LYS	1	1.023	1.008	47.275	-0.064	-0.064	0.000	0.000	0.000	0.000
118	A	528	ALA	0	-0.048	-0.011	49.753	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	529	LYS	1	0.836	0.918	52.274	-0.053	-0.053	0.000	0.000	0.000	0.000
120	A	530	GLN	0	-0.014	-0.019	47.021	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	531	ARG	1	0.874	0.930	52.436	-0.053	-0.053	0.000	0.000	0.000	0.000
122	A	532	LYS	1	0.905	0.954	55.328	-0.045	-0.045	0.000	0.000	0.000	0.000
123	A	533	ASP	-1	-0.774	-0.883	56.047	0.045	0.045	0.000	0.000	0.000	0.000
124	A	534	PRO	0	0.041	0.027	55.961	0.002	0.002	0.000	0.000	0.000	0.000
125	A	535	ARG	1	0.904	0.959	56.146	-0.046	-0.046	0.000	0.000	0.000	0.000
126	A	536	PHE	0	0.004	-0.015	49.192	0.001	0.001	0.000	0.000	0.000	0.000
127	A	537	CYS	0	-0.047	-0.022	51.832	0.003	0.003	0.000	0.000	0.000	0.000
128	A	538	ALA	0	0.016	0.013	51.292	0.002	0.002	0.000	0.000	0.000	0.000
129	A	539	PHE	0	0.006	0.006	47.550	0.001	0.001	0.000	0.000	0.000	0.000
130	A	540	VAL	0	0.011	0.002	46.136	0.002	0.002	0.000	0.000	0.000	0.000
131	A	541	GLN	0	-0.022	-0.020	46.537	0.002	0.002	0.000	0.000	0.000	0.000
132	A	542	GLU	-1	-0.831	-0.868	46.893	0.061	0.061	0.000	0.000	0.000	0.000
133	A	543	ALA	0	0.059	0.038	44.701	0.002	0.002	0.000	0.000	0.000	0.000
134	A	544	GLU	-1	-0.792	-0.912	42.310	0.079	0.079	0.000	0.000	0.000	0.000
135	A	545	SER	0	-0.114	-0.053	41.859	0.003	0.003	0.000	0.000	0.000	0.000
136	A	546	ARG	1	0.839	0.902	42.079	-0.063	-0.063	0.000	0.000	0.000	0.000
137	A	547	PRO	0	0.037	0.004	37.752	0.004	0.004	0.000	0.000	0.000	0.000
138	A	548	ARG	1	0.786	0.866	36.350	-0.090	-0.090	0.000	0.000	0.000	0.000
139	A	549	CYS	0	0.008	0.013	35.976	0.007	0.007	0.000	0.000	0.000	0.000
140	A	550	ARG	1	0.885	0.941	29.051	-0.131	-0.131	0.000	0.000	0.000	0.000
141	A	551	ARG	1	0.950	0.966	34.179	-0.081	-0.081	0.000	0.000	0.000	0.000
142	A	552	LEU	0	0.001	0.029	32.646	0.000	0.000	0.000	0.000	0.000	0.000
143	A	553	GLN	0	-0.052	-0.044	36.849	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	554	LEU	0	0.028	0.006	39.281	0.005	0.005	0.000	0.000	0.000	0.000
145	A	555	LYS	1	0.796	0.872	39.698	-0.085	-0.085	0.000	0.000	0.000	0.000
146	A	556	ASP	-1	-0.782	-0.879	36.029	0.097	0.097	0.000	0.000	0.000	0.000
147	A	557	MET	0	-0.022	-0.011	35.653	0.006	0.006	0.000	0.000	0.000	0.000
148	A	558	ILE	0	0.014	0.034	35.903	0.006	0.006	0.000	0.000	0.000	0.000
149	A	559	PRO	0	0.030	0.016	35.565	0.003	0.003	0.000	0.000	0.000	0.000
150	A	560	THR	0	-0.058	-0.035	31.615	0.008	0.008	0.000	0.000	0.000	0.000
151	A	561	GLU	-1	-0.736	-0.809	31.061	0.161	0.161	0.000	0.000	0.000	0.000
152	A	562	MET	0	0.086	0.041	31.038	0.012	0.012	0.000	0.000	0.000	0.000
153	A	563	GLN	0	-0.069	-0.040	29.380	0.014	0.014	0.000	0.000	0.000	0.000
154	A	564	ARG	1	0.797	0.907	22.313	-0.246	-0.246	0.000	0.000	0.000	0.000
155	A	565	LEU	0	0.040	0.011	26.102	0.019	0.019	0.000	0.000	0.000	0.000
156	A	566	THR	0	-0.023	-0.017	26.672	0.012	0.012	0.000	0.000	0.000	0.000
157	A	567	LYS	1	0.837	0.916	22.241	-0.199	-0.199	0.000	0.000	0.000	0.000
158	A	568	TYR	0	-0.003	-0.026	21.577	0.020	0.020	0.000	0.000	0.000	0.000
159	A	569	PRO	0	0.068	0.038	21.096	0.029	0.029	0.000	0.000	0.000	0.000
160	A	570	LEU	0	-0.007	0.003	19.677	0.023	0.023	0.000	0.000	0.000	0.000
161	A	571	LEU	0	-0.005	0.010	17.079	0.045	0.045	0.000	0.000	0.000	0.000
162	A	572	LEU	0	0.037	0.009	16.096	0.070	0.070	0.000	0.000	0.000	0.000
163	A	573	GLN	0	0.019	0.012	16.583	0.011	0.011	0.000	0.000	0.000	0.000
164	A	574	SER	0	-0.022	-0.019	13.265	0.045	0.045	0.000	0.000	0.000	0.000
165	A	575	ILE	0	0.006	0.005	11.953	0.144	0.144	0.000	0.000	0.000	0.000
166	A	576	GLY	0	0.049	0.033	11.938	0.117	0.117	0.000	0.000	0.000	0.000
167	A	577	GLN	0	-0.028	-0.018	12.166	0.036	0.036	0.000	0.000	0.000	0.000
168	A	578	ASN	0	-0.119	-0.074	7.789	0.060	0.060	0.000	0.000	0.000	0.000
169	A	579	THR	0	-0.038	-0.020	8.001	0.525	0.525	0.000	0.000	0.000	0.000
170	A	580	GLU	-1	-0.806	-0.891	6.063	2.181	2.181	0.000	0.000	0.000	0.000
171	A	581	GLU	-1	-0.780	-0.853	9.446	0.056	0.056	0.000	0.000	0.000	0.000
172	A	582	PRO	0	-0.008	-0.005	12.343	0.034	0.034	0.000	0.000	0.000	0.000
173	A	583	THR	0	-0.004	-0.034	15.681	0.002	0.002	0.000	0.000	0.000	0.000
174	A	584	GLU	-1	-0.719	-0.864	13.986	0.461	0.461	0.000	0.000	0.000	0.000
175	A	585	ARG	1	0.874	0.923	13.695	-0.271	-0.271	0.000	0.000	0.000	0.000
176	A	586	GLU	-1	-0.965	-0.969	15.769	0.146	0.146	0.000	0.000	0.000	0.000
177	A	587	LYS	1	0.815	0.912	17.848	-0.311	-0.311	0.000	0.000	0.000	0.000
178	A	588	VAL	0	-0.019	-0.014	15.454	-0.014	-0.014	0.000	0.000	0.000	0.000
179	A	589	GLU	-1	-0.884	-0.944	17.426	0.274	0.274	0.000	0.000	0.000	0.000
180	A	590	LEU	0	0.017	0.024	19.830	-0.021	-0.021	0.000	0.000	0.000	0.000
181	A	591	ALA	0	0.033	0.011	21.394	-0.013	-0.013	0.000	0.000	0.000	0.000
182	A	592	ALA	0	-0.028	-0.019	19.840	-0.007	-0.007	0.000	0.000	0.000	0.000
183	A	593	GLU	-1	-0.804	-0.871	21.986	0.158	0.158	0.000	0.000	0.000	0.000
184	A	594	CYS	0	0.030	0.021	25.160	-0.009	-0.009	0.000	0.000	0.000	0.000
185	A	595	CYS	0	-0.105	-0.053	24.034	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	596	ARG	1	0.758	0.847	21.698	-0.219	-0.219	0.000	0.000	0.000	0.000
187	A	597	GLU	-1	-0.870	-0.932	27.540	0.125	0.125	0.000	0.000	0.000	0.000
188	A	598	ILE	0	-0.005	-0.001	28.960	-0.011	-0.011	0.000	0.000	0.000	0.000
189	A	599	LEU	0	-0.027	-0.014	27.737	-0.009	-0.009	0.000	0.000	0.000	0.000
190	A	600	HIS	0	0.019	0.018	30.833	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	601	HIS	0	-0.008	-0.003	33.357	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	602	VAL	0	0.005	-0.018	32.972	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	603	ASN	0	-0.080	-0.053	32.794	-0.009	-0.009	0.000	0.000	0.000	0.000
194	A	604	GLN	0	-0.051	-0.022	36.387	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	605	ALA	0	0.027	0.008	39.001	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	606	VAL	0	-0.019	-0.006	37.699	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	607	ARG	1	0.886	0.953	40.654	-0.070	-0.070	0.000	0.000	0.000	0.000
198	A	608	ASP	-1	-0.815	-0.882	42.724	0.067	0.067	0.000	0.000	0.000	0.000
199	A	609	MET	0	-0.035	-0.015	44.088	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	610	GLU	-1	-0.882	-0.920	42.822	0.074	0.074	0.000	0.000	0.000	0.000
201	A	611	ASP	-1	-0.810	-0.896	46.375	0.059	0.059	0.000	0.000	0.000	0.000
202	A	612	LEU	0	0.002	0.000	48.423	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	613	LEU	0	-0.051	-0.040	47.861	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	614	ARG	1	0.886	0.945	47.981	-0.060	-0.060	0.000	0.000	0.000	0.000
205	A	615	LEU	0	0.037	0.019	51.655	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	616	LYS	1	0.922	0.957	53.496	-0.053	-0.053	0.000	0.000	0.000	0.000
207	A	617	ASP	-1	-0.798	-0.881	55.507	0.042	0.042	0.000	0.000	0.000	0.000
208	A	618	TYR	0	-0.053	-0.071	54.750	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	619	GLN	0	0.002	0.002	58.395	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	620	ARG	1	0.731	0.842	59.665	-0.042	-0.042	0.000	0.000	0.000	0.000
211	A	621	ARG	1	0.795	0.892	58.462	-0.042	-0.042	0.000	0.000	0.000	0.000
212	A	622	LEU	0	0.016	0.020	62.104	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	623	ASP	-1	-0.845	-0.883	64.377	0.028	0.028	0.000	0.000	0.000	0.000
214	A	624	LEU	0	0.039	0.007	66.834	0.000	0.000	0.000	0.000	0.000	0.000
215	A	625	SER	0	-0.032	-0.035	69.140	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	626	HIS	0	0.041	0.014	72.067	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	627	LEU	0	0.035	0.013	67.391	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	628	ARG	1	0.829	0.904	69.449	-0.029	-0.029	0.000	0.000	0.000	0.000
219	A	629	GLN	0	-0.027	0.000	73.551	0.000	0.000	0.000	0.000	0.000	0.000
220	A	630	SER	0	-0.038	-0.044	75.103	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	631	SER	0	-0.044	-0.011	76.887	0.000	0.000	0.000	0.000	0.000	0.000
222	A	632	ASP	-1	-0.840	-0.897	77.276	0.021	0.021	0.000	0.000	0.000	0.000
223	A	633	PRO	0	-0.005	-0.008	77.105	0.001	0.001	0.000	0.000	0.000	0.000
224	A	634	MET	0	-0.004	-0.001	73.056	0.000	0.000	0.000	0.000	0.000	0.000
225	A	635	LEU	0	0.018	-0.003	69.259	0.000	0.000	0.000	0.000	0.000	0.000
226	A	636	SER	0	0.013	-0.003	70.047	0.001	0.001	0.000	0.000	0.000	0.000
227	A	637	GLU	-1	-0.863	-0.904	64.267	0.031	0.031	0.000	0.000	0.000	0.000
228	A	638	PHE	0	0.013	-0.004	64.221	0.001	0.001	0.000	0.000	0.000	0.000
229	A	639	LYS	1	0.956	0.992	67.119	-0.025	-0.025	0.000	0.000	0.000	0.000
230	A	640	ASN	0	-0.042	-0.035	65.913	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	641	LEU	0	0.027	0.034	61.317	0.001	0.001	0.000	0.000	0.000	0.000
232	A	642	ASP	-1	-0.772	-0.833	58.662	0.043	0.043	0.000	0.000	0.000	0.000
233	A	643	ILE	0	0.019	-0.004	56.948	0.000	0.000	0.000	0.000	0.000	0.000
234	A	644	THR	0	-0.085	-0.075	54.913	0.002	0.002	0.000	0.000	0.000	0.000
235	A	645	LYS	1	0.806	0.882	52.994	-0.042	-0.042	0.000	0.000	0.000	0.000
236	A	646	LYS	1	0.815	0.902	52.956	-0.043	-0.043	0.000	0.000	0.000	0.000
237	A	647	LYS	1	0.821	0.889	45.868	-0.062	-0.062	0.000	0.000	0.000	0.000
238	A	648	LEU	0	-0.017	0.000	49.629	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	649	VAL	0	0.016	0.014	48.042	0.003	0.003	0.000	0.000	0.000	0.000
240	A	650	HIS	0	0.012	-0.005	48.319	0.003	0.003	0.000	0.000	0.000	0.000
241	A	651	GLU	-1	-0.785	-0.866	50.853	0.048	0.048	0.000	0.000	0.000	0.000
242	A	652	GLY	0	-0.007	0.002	53.015	0.001	0.001	0.000	0.000	0.000	0.000
243	A	653	PRO	0	-0.009	0.009	55.480	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	654	LEU	0	-0.021	-0.016	58.304	0.000	0.000	0.000	0.000	0.000	0.000
245	A	655	THR	0	-0.008	-0.015	60.996	0.000	0.000	0.000	0.000	0.000	0.000
246	A	656	TRP	0	0.000	-0.015	64.392	0.000	0.000	0.000	0.000	0.000	0.000
247	A	657	ARG	1	0.870	0.923	66.645	-0.026	-0.026	0.000	0.000	0.000	0.000
248	A	658	VAL	0	-0.026	-0.015	69.298	0.000	0.000	0.000	0.000	0.000	0.000
249	A	659	THR	0	0.021	0.011	71.687	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	660	LYS	1	0.980	0.991	73.245	-0.019	-0.019	0.000	0.000	0.000	0.000
251	A	661	ASP	-1	-0.848	-0.912	75.190	0.021	0.021	0.000	0.000	0.000	0.000
252	A	662	LYS	1	0.785	0.872	73.750	-0.022	-0.022	0.000	0.000	0.000	0.000
253	A	663	ALA	0	-0.039	-0.011	71.051	0.000	0.000	0.000	0.000	0.000	0.000
254	A	664	VAL	0	0.007	-0.001	68.046	0.001	0.001	0.000	0.000	0.000	0.000
255	A	665	GLU	-1	-0.784	-0.849	64.529	0.032	0.032	0.000	0.000	0.000	0.000
256	A	666	VAL	0	-0.101	-0.055	62.539	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	667	HIS	0	-0.006	-0.004	56.135	0.000	0.000	0.000	0.000	0.000	0.000
258	A	668	VAL	0	-0.007	-0.001	57.783	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	669	LEU	0	-0.028	-0.017	55.423	0.002	0.002	0.000	0.000	0.000	0.000
260	A	670	LEU	0	-0.001	0.006	52.200	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	671	LEU	0	-0.006	-0.019	52.820	0.002	0.002	0.000	0.000	0.000	0.000
262	A	672	ASP	-1	-0.754	-0.873	51.066	0.046	0.046	0.000	0.000	0.000	0.000
263	A	673	ASP	-1	-0.747	-0.857	52.678	0.037	0.037	0.000	0.000	0.000	0.000
264	A	674	LEU	0	-0.059	-0.016	56.282	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	675	LEU	0	0.033	0.027	57.353	0.001	0.001	0.000	0.000	0.000	0.000
266	A	676	LEU	0	-0.016	-0.017	59.256	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	677	LEU	0	-0.014	-0.010	60.593	0.001	0.001	0.000	0.000	0.000	0.000
268	A	678	LEU	0	-0.007	0.002	60.124	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	679	GLN	0	0.044	0.003	63.787	0.000	0.000	0.000	0.000	0.000	0.000
270	A	680	ARG	1	0.906	0.955	57.960	-0.039	-0.039	0.000	0.000	0.000	0.000
271	A	681	GLN	0	-0.062	-0.038	65.196	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	682	ASP	-1	-0.793	-0.891	67.154	0.031	0.031	0.000	0.000	0.000	0.000
273	A	683	GLU	-1	-0.874	-0.915	63.283	0.038	0.038	0.000	0.000	0.000	0.000
274	A	684	ARG	1	0.816	0.911	63.525	-0.031	-0.031	0.000	0.000	0.000	0.000
275	A	685	LEU	0	-0.011	-0.002	60.299	0.000	0.000	0.000	0.000	0.000	0.000
276	A	686	LEU	0	0.039	0.010	64.699	0.000	0.000	0.000	0.000	0.000	0.000
277	A	687	LEU	0	0.031	0.025	63.780	0.000	0.000	0.000	0.000	0.000	0.000
278	A	688	LYS	1	0.871	0.929	67.669	-0.026	-0.026	0.000	0.000	0.000	0.000
279	A	689	SER	0	0.031	0.024	70.569	0.000	0.000	0.000	0.000	0.000	0.000
280	A	690	HIS	1	0.895	0.960	69.063	-0.028	-0.028	0.000	0.000	0.000	0.000
281	A	703	MET	0	0.028	-0.004	75.479	0.000	0.000	0.000	0.000	0.000	0.000
282	A	704	LEU	0	-0.038	-0.007	70.555	0.000	0.000	0.000	0.000	0.000	0.000
283	A	705	ARG	1	0.893	0.924	68.510	-0.025	-0.025	0.000	0.000	0.000	0.000
284	A	706	PRO	0	-0.013	0.001	66.621	0.000	0.000	0.000	0.000	0.000	0.000
285	A	707	VAL	0	0.011	-0.005	62.869	0.001	0.001	0.000	0.000	0.000	0.000
286	A	708	LEU	0	-0.032	-0.006	62.632	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	709	ARG	1	0.819	0.885	60.238	-0.032	-0.032	0.000	0.000	0.000	0.000
288	A	710	LEU	0	0.030	-0.005	55.165	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	711	THR	0	0.003	0.004	58.551	0.000	0.000	0.000	0.000	0.000	0.000
290	A	712	SER	0	-0.019	-0.004	59.589	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	713	ALA	0	-0.014	0.020	58.763	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	714	MET	0	0.007	0.009	59.307	0.000	0.000	0.000	0.000	0.000	0.000
293	A	715	THR	0	0.045	0.018	57.660	0.000	0.000	0.000	0.000	0.000	0.000
294	A	716	ARG	1	0.880	0.935	59.816	-0.026	-0.026	0.000	0.000	0.000	0.000
295	A	717	GLU	-1	-0.719	-0.827	58.237	0.031	0.031	0.000	0.000	0.000	0.000
296	A	718	VAL	0	0.004	0.019	61.259	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	719	ALA	0	-0.014	-0.012	64.347	0.000	0.000	0.000	0.000	0.000	0.000
298	A	720	THR	0	-0.003	-0.004	65.667	0.000	0.000	0.000	0.000	0.000	0.000
299	A	721	ASP	-1	-0.833	-0.927	64.067	0.027	0.027	0.000	0.000	0.000	0.000
300	A	722	HIS	0	0.058	0.039	59.904	0.001	0.001	0.000	0.000	0.000	0.000
301	A	723	LYS	1	0.861	0.933	59.628	-0.030	-0.030	0.000	0.000	0.000	0.000
302	A	724	ALA	0	-0.005	-0.011	60.791	0.001	0.001	0.000	0.000	0.000	0.000
303	A	725	PHE	0	-0.035	-0.043	58.776	0.000	0.000	0.000	0.000	0.000	0.000
304	A	726	TYR	0	-0.032	-0.024	62.031	0.000	0.000	0.000	0.000	0.000	0.000
305	A	727	VAL	0	0.012	0.003	60.672	0.001	0.001	0.000	0.000	0.000	0.000
306	A	728	LEU	0	-0.016	-0.007	62.939	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	729	PHE	0	0.004	-0.013	61.543	0.001	0.001	0.000	0.000	0.000	0.000
308	A	730	THR	0	-0.030	-0.027	63.365	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	731	TRP	0	0.036	0.009	64.874	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	732	ASP	-1	-0.904	-0.935	64.839	0.028	0.028	0.000	0.000	0.000	0.000
311	A	733	GLN	0	-0.034	-0.013	65.517	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	734	GLU	-1	-0.888	-0.938	69.751	0.021	0.021	0.000	0.000	0.000	0.000
313	A	735	ALA	0	-0.036	-0.009	69.755	0.000	0.000	0.000	0.000	0.000	0.000
314	A	736	GLN	0	-0.023	0.014	69.050	0.000	0.000	0.000	0.000	0.000	0.000
315	A	737	ILE	0	0.009	-0.010	67.807	0.001	0.001	0.000	0.000	0.000	0.000
316	A	738	TYR	0	0.008	-0.013	65.156	0.000	0.000	0.000	0.000	0.000	0.000
317	A	739	GLU	-1	-0.823	-0.886	65.032	0.025	0.025	0.000	0.000	0.000	0.000
318	A	740	LEU	0	-0.018	-0.009	61.380	0.000	0.000	0.000	0.000	0.000	0.000
319	A	741	VAL	0	-0.028	-0.020	62.147	0.000	0.000	0.000	0.000	0.000	0.000
320	A	742	ALA	0	0.034	0.031	57.681	0.001	0.001	0.000	0.000	0.000	0.000
321	A	743	GLN	0	0.048	0.025	57.519	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	744	THR	0	-0.068	-0.038	54.163	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	745	VAL	0	0.041	0.018	55.695	0.000	0.000	0.000	0.000	0.000	0.000
324	A	746	SER	0	0.019	0.004	50.818	0.000	0.000	0.000	0.000	0.000	0.000
325	A	747	GLU	-1	-0.790	-0.902	52.236	0.041	0.041	0.000	0.000	0.000	0.000
326	A	748	ARG	1	0.778	0.861	53.549	-0.031	-0.031	0.000	0.000	0.000	0.000
327	A	749	LYS	1	0.845	0.908	52.712	-0.033	-0.033	0.000	0.000	0.000	0.000
328	A	750	ASN	0	0.015	0.013	48.720	0.001	0.001	0.000	0.000	0.000	0.000
329	A	751	TRP	0	0.016	0.009	51.351	0.001	0.001	0.000	0.000	0.000	0.000
330	A	752	CYS	0	-0.049	-0.006	54.125	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	753	ALA	0	0.015	0.039	49.785	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	754	LEU	0	0.094	0.047	47.252	0.000	0.000	0.000	0.000	0.000	0.000
333	A	755	ILE	0	-0.027	-0.004	50.948	0.000	0.000	0.000	0.000	0.000	0.000
334	A	756	THR	0	-0.052	-0.041	53.871	0.000	0.000	0.000	0.000	0.000	0.000
335	A	757	GLU	-1	-0.900	-0.950	46.947	0.049	0.049	0.000	0.000	0.000	0.000
336	A	758	THR	0	-0.036	-0.026	50.666	0.001	0.001	0.000	0.000	0.000	0.000
337	A	759	ALA	0	-0.017	-0.014	51.868	0.000	0.000	0.000	0.000	0.000	0.000
338	A	760	GLY	0	-0.006	0.001	52.560	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	761	SER	0	-0.065	-0.037	49.166	0.001	0.001	0.000	0.000	0.000	0.000
340	A	762	LEU	0	-0.067	-0.025	50.821	0.001	0.001	0.000	0.000	0.000	0.000
341	A	763	LYS	1	0.897	0.950	53.278	-0.033	-0.033	0.000	0.000	0.000	0.000
342	A	764	VAL	0	0.068	0.030	54.953	0.000	0.000	0.000	0.000	0.000	0.000
343	A	765	PRO	0	-0.021	0.001	58.699	-0.001	-0.001	0.000	0.000	0.000	0.000

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