FMO DATABASE

FMODB ID: 393JL

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:

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	343
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5274765.623942
FMO2-HF: Nuclear repulsion	5132727.715375
FMO2-HF: Total energy	-142037.908567
FMO2-MP2: Total energy	-142449.003277

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.
2.526	-2.181	1.866	7.209	-4.366	-0.008

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 : 0.015 / q_NPA : 0.005

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	0.064	0.009	2.654	8.800	0.877	0.346	8.598	-1.020	-0.009
4	A	414	GLN	0	0.049	-0.001	2.716	-2.708	-0.719	0.901	-0.982	-1.908	0.004
5	A	415	VAL	0	-0.052	-0.012	2.714	-2.759	-1.576	0.620	-0.395	-1.408	-0.003
6	A	416	LYS	1	0.857	0.927	4.776	-1.975	-1.931	-0.001	-0.012	-0.030	0.000
7	A	417	ARG	1	0.856	0.906	6.736	-1.510	-1.510	0.000	0.000	0.000	0.000
8	A	418	GLN	0	0.009	0.005	7.401	-0.703	-0.703	0.000	0.000	0.000	0.000
9	A	419	GLU	-1	-0.836	-0.902	8.420	1.024	1.024	0.000	0.000	0.000	0.000
10	A	420	VAL	0	-0.005	-0.001	10.808	-0.179	-0.179	0.000	0.000	0.000	0.000
11	A	421	ILE	0	0.031	0.029	11.629	-0.155	-0.155	0.000	0.000	0.000	0.000
12	A	422	SER	0	-0.057	-0.048	12.496	-0.145	-0.145	0.000	0.000	0.000	0.000
13	A	423	GLU	-1	-0.954	-0.970	14.889	0.399	0.399	0.000	0.000	0.000	0.000
14	A	424	LEU	0	0.002	0.026	16.625	-0.079	-0.079	0.000	0.000	0.000	0.000
15	A	425	LEU	0	0.041	0.020	17.843	-0.056	-0.056	0.000	0.000	0.000	0.000
16	A	426	VAL	0	0.001	0.001	18.345	-0.053	-0.053	0.000	0.000	0.000	0.000
17	A	427	THR	0	-0.057	-0.064	20.546	-0.051	-0.051	0.000	0.000	0.000	0.000
18	A	428	GLU	-1	-0.677	-0.788	22.387	0.223	0.223	0.000	0.000	0.000	0.000
19	A	429	ALA	0	0.031	0.017	23.877	-0.027	-0.027	0.000	0.000	0.000	0.000
20	A	430	ALA	0	-0.088	-0.056	25.105	-0.025	-0.025	0.000	0.000	0.000	0.000
21	A	431	HIS	0	-0.003	-0.007	26.791	-0.012	-0.012	0.000	0.000	0.000	0.000
22	A	432	VAL	0	0.063	0.033	28.447	-0.017	-0.017	0.000	0.000	0.000	0.000
23	A	433	ARG	1	0.914	0.960	26.885	-0.207	-0.207	0.000	0.000	0.000	0.000
24	A	434	MET	0	-0.027	-0.002	31.174	-0.014	-0.014	0.000	0.000	0.000	0.000
25	A	435	LEU	0	0.055	0.036	32.125	-0.012	-0.012	0.000	0.000	0.000	0.000
26	A	436	ARG	1	1.006	0.999	32.988	-0.148	-0.148	0.000	0.000	0.000	0.000
27	A	437	VAL	0	-0.037	-0.012	35.140	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	438	LEU	0	-0.022	-0.017	37.049	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	439	HIS	1	0.828	0.887	38.727	-0.105	-0.105	0.000	0.000	0.000	0.000
30	A	440	ASP	-1	-0.784	-0.878	39.101	0.102	0.102	0.000	0.000	0.000	0.000
31	A	441	LEU	0	-0.034	-0.025	40.242	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	442	PHE	0	-0.025	-0.016	40.378	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	443	PHE	0	-0.004	0.008	43.207	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	444	GLN	0	0.021	-0.004	44.674	0.001	0.001	0.000	0.000	0.000	0.000
35	A	445	PRO	0	0.048	0.032	45.637	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	446	MET	0	-0.051	-0.023	46.569	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	447	ALA	0	-0.016	-0.007	48.978	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	448	GLU	-1	-0.891	-0.939	49.413	0.066	0.066	0.000	0.000	0.000	0.000
39	A	449	CYS	0	-0.096	-0.034	52.227	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	450	LEU	0	0.007	0.000	54.228	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	451	PHE	0	-0.034	-0.006	52.273	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	452	PHE	0	-0.015	-0.015	50.233	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	453	PRO	0	0.042	0.036	54.347	0.000	0.000	0.000	0.000	0.000	0.000
44	A	454	LEU	0	0.066	0.019	50.125	0.002	0.002	0.000	0.000	0.000	0.000
45	A	455	GLU	-1	-0.881	-0.955	51.305	0.058	0.058	0.000	0.000	0.000	0.000
46	A	456	GLU	-1	-0.885	-0.953	51.100	0.061	0.061	0.000	0.000	0.000	0.000
47	A	457	LEU	0	0.002	0.019	47.700	0.003	0.003	0.000	0.000	0.000	0.000
48	A	458	GLN	0	-0.008	-0.014	46.825	0.005	0.005	0.000	0.000	0.000	0.000
49	A	459	ASN	0	-0.113	-0.070	46.397	0.003	0.003	0.000	0.000	0.000	0.000
50	A	460	ILE	0	-0.025	-0.007	44.939	0.002	0.002	0.000	0.000	0.000	0.000
51	A	461	PHE	0	0.009	-0.004	41.414	0.004	0.004	0.000	0.000	0.000	0.000
52	A	462	PRO	0	0.006	0.017	41.618	0.000	0.000	0.000	0.000	0.000	0.000
53	A	463	SER	0	-0.051	-0.045	40.155	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	464	LEU	0	0.016	0.047	37.781	0.004	0.004	0.000	0.000	0.000	0.000
55	A	465	ASP	-1	-0.790	-0.911	38.248	0.102	0.102	0.000	0.000	0.000	0.000
56	A	466	GLU	-1	-0.798	-0.883	37.664	0.118	0.118	0.000	0.000	0.000	0.000
57	A	467	LEU	0	-0.032	-0.026	33.750	0.007	0.007	0.000	0.000	0.000	0.000
58	A	468	ILE	0	-0.049	-0.035	33.803	0.012	0.012	0.000	0.000	0.000	0.000
59	A	469	GLU	-1	-0.859	-0.923	33.086	0.142	0.142	0.000	0.000	0.000	0.000
60	A	470	VAL	0	-0.018	0.008	31.914	0.009	0.009	0.000	0.000	0.000	0.000
61	A	471	HIS	1	0.760	0.843	27.907	-0.179	-0.179	0.000	0.000	0.000	0.000
62	A	472	SER	0	-0.016	-0.022	28.256	0.018	0.018	0.000	0.000	0.000	0.000
63	A	473	LEU	0	0.040	0.041	29.212	0.010	0.010	0.000	0.000	0.000	0.000
64	A	474	PHE	0	-0.022	-0.020	21.870	0.010	0.010	0.000	0.000	0.000	0.000
65	A	475	LEU	0	-0.001	-0.009	23.947	0.022	0.022	0.000	0.000	0.000	0.000
66	A	476	ASP	-1	-0.885	-0.947	24.527	0.200	0.200	0.000	0.000	0.000	0.000
67	A	477	ARG	1	0.833	0.913	24.421	-0.182	-0.182	0.000	0.000	0.000	0.000
68	A	478	LEU	0	0.003	0.007	19.216	0.020	0.020	0.000	0.000	0.000	0.000
69	A	479	MET	0	-0.025	-0.002	20.192	0.028	0.028	0.000	0.000	0.000	0.000
70	A	480	LYS	1	0.853	0.919	21.228	-0.195	-0.195	0.000	0.000	0.000	0.000
71	A	481	ARG	1	0.790	0.846	17.547	-0.337	-0.337	0.000	0.000	0.000	0.000
72	A	482	ARG	1	0.846	0.919	12.647	-0.567	-0.567	0.000	0.000	0.000	0.000
73	A	483	GLN	0	-0.038	-0.032	17.235	0.013	0.013	0.000	0.000	0.000	0.000
74	A	484	GLU	-1	-0.848	-0.885	19.308	0.212	0.212	0.000	0.000	0.000	0.000
75	A	485	SER	0	0.052	0.020	14.070	0.028	0.028	0.000	0.000	0.000	0.000
76	A	486	GLY	0	-0.027	-0.001	13.986	0.019	0.019	0.000	0.000	0.000	0.000
77	A	487	TYR	0	-0.023	-0.019	11.404	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	488	LEU	0	-0.058	-0.028	6.366	0.082	0.082	0.000	0.000	0.000	0.000
79	A	489	ILE	0	0.014	0.006	10.331	-0.146	-0.146	0.000	0.000	0.000	0.000
80	A	490	GLU	-1	-0.778	-0.855	10.367	1.045	1.045	0.000	0.000	0.000	0.000
81	A	491	GLU	-1	-0.945	-0.978	12.065	0.195	0.195	0.000	0.000	0.000	0.000
82	A	492	ILE	0	-0.052	-0.033	14.824	-0.018	-0.018	0.000	0.000	0.000	0.000
83	A	493	GLY	0	0.022	-0.006	17.019	-0.037	-0.037	0.000	0.000	0.000	0.000
84	A	494	ASP	-1	-0.787	-0.866	18.889	0.269	0.269	0.000	0.000	0.000	0.000
85	A	495	VAL	0	-0.033	-0.009	20.404	-0.027	-0.027	0.000	0.000	0.000	0.000
86	A	496	LEU	0	-0.034	-0.026	17.856	-0.025	-0.025	0.000	0.000	0.000	0.000
87	A	497	LEU	0	0.051	0.021	22.033	-0.018	-0.018	0.000	0.000	0.000	0.000
88	A	498	ALA	0	-0.049	-0.011	24.563	-0.022	-0.022	0.000	0.000	0.000	0.000
89	A	499	ARG	1	0.789	0.879	25.504	-0.234	-0.234	0.000	0.000	0.000	0.000
90	A	500	PHE	0	-0.011	0.001	23.135	-0.010	-0.010	0.000	0.000	0.000	0.000
91	A	501	ASP	-1	-0.790	-0.887	27.018	0.148	0.148	0.000	0.000	0.000	0.000
92	A	502	GLY	0	-0.005	0.009	28.777	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	503	ALA	0	-0.034	-0.035	32.057	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	504	GLU	-1	-0.826	-0.920	30.873	0.145	0.145	0.000	0.000	0.000	0.000
95	A	505	GLY	0	0.019	0.030	30.640	0.004	0.004	0.000	0.000	0.000	0.000
96	A	506	SER	0	-0.013	-0.016	31.359	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	507	TRP	0	-0.071	-0.041	34.654	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	508	PHE	0	0.047	0.009	29.304	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	509	GLN	0	0.027	0.013	33.018	0.003	0.003	0.000	0.000	0.000	0.000
100	A	510	LYS	1	0.914	0.964	34.125	-0.094	-0.094	0.000	0.000	0.000	0.000
101	A	511	ILE	0	-0.053	-0.022	35.940	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	512	SER	0	0.004	-0.022	32.666	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	513	SER	0	0.061	0.031	35.107	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	514	ARG	1	0.866	0.945	37.144	-0.097	-0.097	0.000	0.000	0.000	0.000
105	A	515	PHE	0	-0.026	-0.017	36.759	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	516	CYS	0	-0.005	0.002	35.267	0.000	0.000	0.000	0.000	0.000	0.000
107	A	517	SER	0	0.003	-0.018	38.000	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	518	ARG	1	0.875	0.956	41.057	-0.078	-0.078	0.000	0.000	0.000	0.000
109	A	519	GLN	0	0.016	0.021	36.655	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	520	SER	0	0.007	-0.040	41.299	0.000	0.000	0.000	0.000	0.000	0.000
111	A	521	PHE	0	0.025	0.017	43.849	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	522	ALA	0	0.038	0.012	43.310	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	523	LEU	0	-0.004	0.007	40.625	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	524	GLU	-1	-0.955	-0.979	45.133	0.064	0.064	0.000	0.000	0.000	0.000
115	A	525	GLN	0	-0.017	-0.015	48.522	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	526	LEU	0	-0.022	-0.008	44.854	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	527	LYS	1	0.996	0.996	47.486	-0.071	-0.071	0.000	0.000	0.000	0.000
118	A	528	ALA	0	-0.045	-0.025	49.668	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	529	LYS	1	0.850	0.929	52.318	-0.059	-0.059	0.000	0.000	0.000	0.000
120	A	530	GLN	0	-0.022	-0.005	47.326	0.000	0.000	0.000	0.000	0.000	0.000
121	A	531	ARG	1	0.903	0.948	52.329	-0.060	-0.060	0.000	0.000	0.000	0.000
122	A	532	LYS	1	0.923	0.968	55.059	-0.051	-0.051	0.000	0.000	0.000	0.000
123	A	533	ASP	-1	-0.816	-0.905	56.328	0.050	0.050	0.000	0.000	0.000	0.000
124	A	534	PRO	0	0.053	0.026	56.015	0.002	0.002	0.000	0.000	0.000	0.000
125	A	535	ARG	1	0.908	0.954	56.066	-0.052	-0.052	0.000	0.000	0.000	0.000
126	A	536	PHE	0	0.012	-0.008	49.087	0.002	0.002	0.000	0.000	0.000	0.000
127	A	537	CYS	0	-0.025	-0.001	51.546	0.004	0.004	0.000	0.000	0.000	0.000
128	A	538	ALA	0	0.044	0.024	51.085	0.002	0.002	0.000	0.000	0.000	0.000
129	A	539	PHE	0	-0.003	0.004	47.642	0.001	0.001	0.000	0.000	0.000	0.000
130	A	540	VAL	0	0.025	0.010	45.888	0.003	0.003	0.000	0.000	0.000	0.000
131	A	541	GLN	0	-0.046	-0.039	46.495	0.002	0.002	0.000	0.000	0.000	0.000
132	A	542	GLU	-1	-0.828	-0.880	46.741	0.072	0.072	0.000	0.000	0.000	0.000
133	A	543	ALA	0	0.060	0.040	44.516	0.002	0.002	0.000	0.000	0.000	0.000
134	A	544	GLU	-1	-0.798	-0.912	42.158	0.092	0.092	0.000	0.000	0.000	0.000
135	A	545	SER	0	-0.104	-0.038	41.796	0.003	0.003	0.000	0.000	0.000	0.000
136	A	546	ARG	1	0.831	0.899	41.806	-0.075	-0.075	0.000	0.000	0.000	0.000
137	A	547	PRO	0	0.072	0.025	37.851	0.005	0.005	0.000	0.000	0.000	0.000
138	A	548	ARG	1	0.776	0.861	36.100	-0.106	-0.106	0.000	0.000	0.000	0.000
139	A	549	CYS	0	-0.002	0.017	35.893	0.007	0.007	0.000	0.000	0.000	0.000
140	A	550	ARG	1	0.885	0.937	28.598	-0.158	-0.158	0.000	0.000	0.000	0.000
141	A	551	ARG	1	0.946	0.954	34.119	-0.096	-0.096	0.000	0.000	0.000	0.000
142	A	552	LEU	0	0.024	0.045	32.703	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	553	GLN	0	-0.039	-0.035	36.824	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	554	LEU	0	0.035	0.022	39.059	0.005	0.005	0.000	0.000	0.000	0.000
145	A	555	LYS	1	0.816	0.874	39.818	-0.096	-0.096	0.000	0.000	0.000	0.000
146	A	556	ASP	-1	-0.833	-0.905	35.837	0.111	0.111	0.000	0.000	0.000	0.000
147	A	557	MET	0	-0.047	-0.016	35.451	0.007	0.007	0.000	0.000	0.000	0.000
148	A	558	ILE	0	0.059	0.043	35.539	0.007	0.007	0.000	0.000	0.000	0.000
149	A	559	PRO	0	-0.003	0.009	35.510	0.004	0.004	0.000	0.000	0.000	0.000
150	A	560	THR	0	-0.041	-0.034	31.263	0.009	0.009	0.000	0.000	0.000	0.000
151	A	561	GLU	-1	-0.755	-0.828	30.952	0.179	0.179	0.000	0.000	0.000	0.000
152	A	562	MET	0	0.053	0.016	31.167	0.010	0.010	0.000	0.000	0.000	0.000
153	A	563	GLN	0	-0.040	-0.031	28.918	0.016	0.016	0.000	0.000	0.000	0.000
154	A	564	ARG	1	0.792	0.913	22.255	-0.272	-0.272	0.000	0.000	0.000	0.000
155	A	565	LEU	0	0.056	0.020	26.225	0.018	0.018	0.000	0.000	0.000	0.000
156	A	566	THR	0	-0.042	-0.017	26.972	0.006	0.006	0.000	0.000	0.000	0.000
157	A	567	LYS	1	0.911	0.941	22.511	-0.231	-0.231	0.000	0.000	0.000	0.000
158	A	568	TYR	0	-0.023	-0.038	21.621	0.022	0.022	0.000	0.000	0.000	0.000
159	A	569	PRO	0	0.067	0.046	21.065	0.031	0.031	0.000	0.000	0.000	0.000
160	A	570	LEU	0	-0.028	-0.010	19.963	0.027	0.027	0.000	0.000	0.000	0.000
161	A	571	LEU	0	-0.019	-0.009	17.122	0.039	0.039	0.000	0.000	0.000	0.000
162	A	572	LEU	0	0.034	-0.002	16.102	0.068	0.068	0.000	0.000	0.000	0.000
163	A	573	GLN	0	0.017	0.004	16.750	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	574	SER	0	-0.042	-0.015	13.089	0.028	0.028	0.000	0.000	0.000	0.000
165	A	575	ILE	0	0.015	0.019	11.889	0.149	0.149	0.000	0.000	0.000	0.000
166	A	576	GLY	0	0.056	0.038	12.187	0.078	0.078	0.000	0.000	0.000	0.000
167	A	577	GLN	0	-0.040	-0.015	12.274	0.056	0.056	0.000	0.000	0.000	0.000
168	A	578	ASN	0	-0.108	-0.075	8.101	0.043	0.043	0.000	0.000	0.000	0.000
169	A	579	THR	0	-0.043	-0.017	8.325	0.390	0.390	0.000	0.000	0.000	0.000
170	A	580	GLU	-1	-0.811	-0.894	6.665	1.636	1.636	0.000	0.000	0.000	0.000
171	A	581	GLU	-1	-0.785	-0.877	9.788	0.034	0.034	0.000	0.000	0.000	0.000
172	A	582	PRO	0	-0.015	-0.010	12.658	0.041	0.041	0.000	0.000	0.000	0.000
173	A	583	THR	0	-0.021	-0.028	16.149	0.010	0.010	0.000	0.000	0.000	0.000
174	A	584	GLU	-1	-0.687	-0.846	14.256	0.467	0.467	0.000	0.000	0.000	0.000
175	A	585	ARG	1	0.864	0.910	13.703	-0.208	-0.208	0.000	0.000	0.000	0.000
176	A	586	GLU	-1	-0.947	-0.959	15.980	0.134	0.134	0.000	0.000	0.000	0.000
177	A	587	LYS	1	0.829	0.925	18.427	-0.303	-0.303	0.000	0.000	0.000	0.000
178	A	588	VAL	0	-0.006	-0.016	15.241	-0.008	-0.008	0.000	0.000	0.000	0.000
179	A	589	GLU	-1	-0.906	-0.943	17.528	0.239	0.239	0.000	0.000	0.000	0.000
180	A	590	LEU	0	0.038	0.029	19.774	-0.013	-0.013	0.000	0.000	0.000	0.000
181	A	591	ALA	0	0.027	0.011	20.842	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	592	ALA	0	-0.032	-0.029	19.808	-0.008	-0.008	0.000	0.000	0.000	0.000
183	A	593	GLU	-1	-0.806	-0.873	21.960	0.160	0.160	0.000	0.000	0.000	0.000
184	A	594	CYS	0	0.040	0.034	24.940	-0.011	-0.011	0.000	0.000	0.000	0.000
185	A	595	CYS	0	-0.100	-0.049	24.039	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	596	ARG	1	0.771	0.855	21.675	-0.216	-0.216	0.000	0.000	0.000	0.000
187	A	597	GLU	-1	-0.874	-0.938	27.443	0.128	0.128	0.000	0.000	0.000	0.000
188	A	598	ILE	0	-0.030	-0.013	28.530	-0.010	-0.010	0.000	0.000	0.000	0.000
189	A	599	LEU	0	-0.039	-0.021	27.738	-0.010	-0.010	0.000	0.000	0.000	0.000
190	A	600	HIS	0	-0.005	0.004	30.809	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	601	HIS	0	0.003	0.002	33.145	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	602	VAL	0	-0.001	-0.015	33.048	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	603	ASN	0	-0.049	-0.041	32.395	-0.009	-0.009	0.000	0.000	0.000	0.000
194	A	604	GLN	0	-0.046	-0.013	36.195	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	605	ALA	0	0.030	0.006	38.950	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	606	VAL	0	-0.016	-0.005	37.332	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	607	ARG	1	0.924	0.970	40.437	-0.076	-0.076	0.000	0.000	0.000	0.000
198	A	608	ASP	-1	-0.831	-0.904	42.449	0.072	0.072	0.000	0.000	0.000	0.000
199	A	609	MET	0	-0.065	-0.021	43.784	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	610	GLU	-1	-0.873	-0.916	42.489	0.082	0.082	0.000	0.000	0.000	0.000
201	A	611	ASP	-1	-0.849	-0.929	46.112	0.063	0.063	0.000	0.000	0.000	0.000
202	A	612	LEU	0	-0.001	0.015	48.242	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	613	LEU	0	-0.058	-0.045	47.624	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	614	ARG	1	0.925	0.971	48.042	-0.065	-0.065	0.000	0.000	0.000	0.000
205	A	615	LEU	0	0.011	-0.003	51.727	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	616	LYS	1	0.896	0.939	53.390	-0.057	-0.057	0.000	0.000	0.000	0.000
207	A	617	ASP	-1	-0.812	-0.889	55.104	0.047	0.047	0.000	0.000	0.000	0.000
208	A	618	TYR	0	-0.030	-0.062	54.566	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	619	GLN	0	0.029	0.023	58.258	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	620	ARG	1	0.768	0.883	59.342	-0.046	-0.046	0.000	0.000	0.000	0.000
211	A	621	ARG	1	0.768	0.883	58.531	-0.046	-0.046	0.000	0.000	0.000	0.000
212	A	622	LEU	0	-0.004	0.006	61.841	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	623	ASP	-1	-0.858	-0.916	64.307	0.031	0.031	0.000	0.000	0.000	0.000
214	A	624	LEU	0	0.018	-0.013	66.902	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	625	SER	0	-0.060	-0.029	69.048	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	626	HIS	0	0.060	0.034	71.583	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	627	LEU	0	0.034	0.022	67.490	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	628	ARG	1	0.814	0.897	69.059	-0.032	-0.032	0.000	0.000	0.000	0.000
219	A	629	GLN	0	0.003	0.010	73.699	0.000	0.000	0.000	0.000	0.000	0.000
220	A	630	SER	0	-0.043	-0.040	75.468	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	631	SER	0	-0.030	0.000	77.224	0.000	0.000	0.000	0.000	0.000	0.000
222	A	632	ASP	-1	-0.842	-0.904	77.721	0.022	0.022	0.000	0.000	0.000	0.000
223	A	633	PRO	0	-0.016	-0.011	77.424	0.001	0.001	0.000	0.000	0.000	0.000
224	A	634	MET	0	0.014	0.002	73.566	0.000	0.000	0.000	0.000	0.000	0.000
225	A	635	LEU	0	0.050	0.020	68.952	0.000	0.000	0.000	0.000	0.000	0.000
226	A	636	SER	0	-0.067	-0.028	69.933	0.001	0.001	0.000	0.000	0.000	0.000
227	A	637	GLU	-1	-0.863	-0.922	64.439	0.033	0.033	0.000	0.000	0.000	0.000
228	A	638	PHE	0	0.027	0.001	63.864	0.001	0.001	0.000	0.000	0.000	0.000
229	A	639	LYS	1	1.013	0.995	66.761	-0.028	-0.028	0.000	0.000	0.000	0.000
230	A	640	ASN	0	-0.114	-0.049	67.084	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	641	LEU	0	0.084	0.052	61.240	0.000	0.000	0.000	0.000	0.000	0.000
232	A	642	ASP	-1	-0.817	-0.882	58.892	0.046	0.046	0.000	0.000	0.000	0.000
233	A	643	ILE	0	0.019	-0.011	57.006	0.000	0.000	0.000	0.000	0.000	0.000
234	A	644	THR	0	-0.063	-0.049	55.013	0.002	0.002	0.000	0.000	0.000	0.000
235	A	645	LYS	1	0.831	0.914	52.727	-0.045	-0.045	0.000	0.000	0.000	0.000
236	A	646	LYS	1	0.811	0.895	52.919	-0.046	-0.046	0.000	0.000	0.000	0.000
237	A	647	LYS	1	0.877	0.932	45.659	-0.065	-0.065	0.000	0.000	0.000	0.000
238	A	648	LEU	0	0.001	0.006	49.558	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	649	VAL	0	-0.020	-0.003	48.316	0.003	0.003	0.000	0.000	0.000	0.000
240	A	650	HIS	0	0.001	-0.008	48.480	0.003	0.003	0.000	0.000	0.000	0.000
241	A	651	GLU	-1	-0.773	-0.846	50.841	0.052	0.052	0.000	0.000	0.000	0.000
242	A	652	GLY	0	-0.001	-0.003	52.926	0.001	0.001	0.000	0.000	0.000	0.000
243	A	653	PRO	0	-0.016	0.003	55.329	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	654	LEU	0	-0.009	-0.017	58.016	0.000	0.000	0.000	0.000	0.000	0.000
245	A	655	THR	0	-0.006	-0.007	60.861	0.000	0.000	0.000	0.000	0.000	0.000
246	A	656	TRP	0	-0.006	-0.013	64.208	0.000	0.000	0.000	0.000	0.000	0.000
247	A	657	ARG	1	0.849	0.906	66.358	-0.028	-0.028	0.000	0.000	0.000	0.000
248	A	658	VAL	0	0.025	0.010	69.436	0.000	0.000	0.000	0.000	0.000	0.000
249	A	659	THR	0	0.002	-0.011	71.821	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	660	LYS	1	1.018	1.021	73.428	-0.020	-0.020	0.000	0.000	0.000	0.000
251	A	661	ASP	-1	-0.858	-0.924	75.426	0.023	0.023	0.000	0.000	0.000	0.000
252	A	662	LYS	1	0.788	0.867	73.196	-0.023	-0.023	0.000	0.000	0.000	0.000
253	A	663	ALA	0	-0.100	-0.027	71.284	0.000	0.000	0.000	0.000	0.000	0.000
254	A	664	VAL	0	0.066	0.045	68.323	0.000	0.000	0.000	0.000	0.000	0.000
255	A	665	GLU	-1	-0.837	-0.885	64.613	0.034	0.034	0.000	0.000	0.000	0.000
256	A	666	VAL	0	-0.082	-0.047	62.536	0.000	0.000	0.000	0.000	0.000	0.000
257	A	667	HIS	0	-0.016	-0.021	56.017	0.000	0.000	0.000	0.000	0.000	0.000
258	A	668	VAL	0	-0.004	0.004	57.885	0.000	0.000	0.000	0.000	0.000	0.000
259	A	669	LEU	0	-0.025	-0.016	55.328	0.002	0.002	0.000	0.000	0.000	0.000
260	A	670	LEU	0	-0.014	-0.004	52.178	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	671	LEU	0	0.008	-0.015	52.956	0.002	0.002	0.000	0.000	0.000	0.000
262	A	672	ASP	-1	-0.765	-0.884	50.907	0.049	0.049	0.000	0.000	0.000	0.000
263	A	673	ASP	-1	-0.758	-0.869	52.579	0.040	0.040	0.000	0.000	0.000	0.000
264	A	674	LEU	0	-0.062	-0.003	56.145	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	675	LEU	0	0.011	0.003	57.427	0.002	0.002	0.000	0.000	0.000	0.000
266	A	676	LEU	0	-0.020	-0.010	59.366	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	677	LEU	0	0.000	-0.004	60.534	0.001	0.001	0.000	0.000	0.000	0.000
268	A	678	LEU	0	0.003	0.005	59.963	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	679	GLN	0	0.049	-0.004	63.759	0.000	0.000	0.000	0.000	0.000	0.000
270	A	680	ARG	1	0.916	0.952	58.152	-0.042	-0.042	0.000	0.000	0.000	0.000
271	A	681	GLN	0	-0.071	-0.036	65.461	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	682	ASP	-1	-0.809	-0.910	67.114	0.034	0.034	0.000	0.000	0.000	0.000
273	A	683	GLU	-1	-0.889	-0.934	63.882	0.041	0.041	0.000	0.000	0.000	0.000
274	A	684	ARG	1	0.845	0.927	63.672	-0.033	-0.033	0.000	0.000	0.000	0.000
275	A	685	LEU	0	-0.002	0.007	60.305	0.000	0.000	0.000	0.000	0.000	0.000
276	A	686	LEU	0	0.016	0.006	64.844	0.000	0.000	0.000	0.000	0.000	0.000
277	A	687	LEU	0	0.029	0.032	63.758	0.000	0.000	0.000	0.000	0.000	0.000
278	A	688	LYS	1	0.874	0.935	67.637	-0.027	-0.027	0.000	0.000	0.000	0.000
279	A	689	SER	0	0.009	0.003	70.354	0.001	0.001	0.000	0.000	0.000	0.000
280	A	690	HIS	1	0.963	0.997	69.540	-0.029	-0.029	0.000	0.000	0.000	0.000
281	A	703	MET	0	0.027	-0.008	75.814	0.000	0.000	0.000	0.000	0.000	0.000
282	A	704	LEU	0	-0.072	-0.020	70.517	0.000	0.000	0.000	0.000	0.000	0.000
283	A	705	ARG	1	0.917	0.939	68.648	-0.026	-0.026	0.000	0.000	0.000	0.000
284	A	706	PRO	0	-0.013	0.013	66.617	0.000	0.000	0.000	0.000	0.000	0.000
285	A	707	VAL	0	0.001	-0.006	63.032	0.001	0.001	0.000	0.000	0.000	0.000
286	A	708	LEU	0	-0.021	-0.007	62.581	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	709	ARG	1	0.868	0.922	60.062	-0.033	-0.033	0.000	0.000	0.000	0.000
288	A	710	LEU	0	0.028	-0.008	55.480	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	711	THR	0	0.007	0.014	57.826	0.000	0.000	0.000	0.000	0.000	0.000
290	A	712	SER	0	-0.031	-0.017	59.453	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	713	ALA	0	-0.033	0.007	58.886	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	714	MET	0	0.024	0.011	59.289	0.000	0.000	0.000	0.000	0.000	0.000
293	A	715	THR	0	0.026	0.014	57.617	0.000	0.000	0.000	0.000	0.000	0.000
294	A	716	ARG	1	0.893	0.943	59.957	-0.027	-0.027	0.000	0.000	0.000	0.000
295	A	717	GLU	-1	-0.775	-0.865	58.404	0.032	0.032	0.000	0.000	0.000	0.000
296	A	718	VAL	0	0.034	0.027	61.528	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	719	ALA	0	-0.012	-0.008	64.236	0.000	0.000	0.000	0.000	0.000	0.000
298	A	720	THR	0	-0.036	-0.017	65.955	0.000	0.000	0.000	0.000	0.000	0.000
299	A	721	ASP	-1	-0.764	-0.909	64.148	0.029	0.029	0.000	0.000	0.000	0.000
300	A	722	HIS	0	0.035	0.029	60.042	0.001	0.001	0.000	0.000	0.000	0.000
301	A	723	LYS	1	0.854	0.922	59.599	-0.033	-0.033	0.000	0.000	0.000	0.000
302	A	724	ALA	0	0.009	0.013	60.811	0.001	0.001	0.000	0.000	0.000	0.000
303	A	725	PHE	0	-0.042	-0.029	58.564	0.000	0.000	0.000	0.000	0.000	0.000
304	A	726	TYR	0	-0.010	-0.006	61.993	0.000	0.000	0.000	0.000	0.000	0.000
305	A	727	VAL	0	0.000	-0.010	60.670	0.001	0.001	0.000	0.000	0.000	0.000
306	A	728	LEU	0	-0.018	-0.003	63.044	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	729	PHE	0	0.007	-0.023	61.590	0.001	0.001	0.000	0.000	0.000	0.000
308	A	730	THR	0	-0.016	0.002	63.652	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	731	TRP	0	0.031	-0.007	64.303	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	732	ASP	-1	-0.891	-0.926	65.309	0.029	0.029	0.000	0.000	0.000	0.000
311	A	733	GLN	0	-0.070	-0.030	65.875	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	734	GLU	-1	-0.853	-0.921	70.118	0.022	0.022	0.000	0.000	0.000	0.000
313	A	735	ALA	0	-0.071	-0.008	70.051	0.000	0.000	0.000	0.000	0.000	0.000
314	A	736	GLN	0	-0.027	0.004	68.460	0.000	0.000	0.000	0.000	0.000	0.000
315	A	737	ILE	0	0.026	-0.014	67.707	0.000	0.000	0.000	0.000	0.000	0.000
316	A	738	TYR	0	-0.006	-0.010	64.952	0.000	0.000	0.000	0.000	0.000	0.000
317	A	739	GLU	-1	-0.842	-0.915	65.124	0.027	0.027	0.000	0.000	0.000	0.000
318	A	740	LEU	0	-0.014	-0.016	61.231	0.000	0.000	0.000	0.000	0.000	0.000
319	A	741	VAL	0	-0.038	-0.022	62.027	0.000	0.000	0.000	0.000	0.000	0.000
320	A	742	ALA	0	0.020	0.016	57.486	0.001	0.001	0.000	0.000	0.000	0.000
321	A	743	GLN	0	0.049	0.022	57.768	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	744	THR	0	-0.064	-0.032	53.921	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	745	VAL	0	0.037	0.019	55.523	0.000	0.000	0.000	0.000	0.000	0.000
324	A	746	SER	0	0.025	-0.004	50.762	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	747	GLU	-1	-0.793	-0.898	51.950	0.044	0.044	0.000	0.000	0.000	0.000
326	A	748	ARG	1	0.804	0.889	53.550	-0.033	-0.033	0.000	0.000	0.000	0.000
327	A	749	LYS	1	0.851	0.926	52.434	-0.035	-0.035	0.000	0.000	0.000	0.000
328	A	750	ASN	0	0.042	0.027	48.562	0.001	0.001	0.000	0.000	0.000	0.000
329	A	751	TRP	0	0.014	0.014	51.225	0.001	0.001	0.000	0.000	0.000	0.000
330	A	752	CYS	0	-0.056	-0.027	53.902	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	753	ALA	0	0.004	0.031	49.696	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	754	LEU	0	0.085	0.036	47.364	0.000	0.000	0.000	0.000	0.000	0.000
333	A	755	ILE	0	-0.009	-0.003	50.966	0.000	0.000	0.000	0.000	0.000	0.000
334	A	756	THR	0	-0.076	-0.057	53.621	0.000	0.000	0.000	0.000	0.000	0.000
335	A	757	GLU	-1	-0.909	-0.942	47.072	0.051	0.051	0.000	0.000	0.000	0.000
336	A	758	THR	0	-0.033	-0.012	50.583	0.001	0.001	0.000	0.000	0.000	0.000
337	A	759	ALA	0	-0.016	-0.017	51.825	0.000	0.000	0.000	0.000	0.000	0.000
338	A	760	GLY	0	0.019	0.013	52.706	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	761	SER	0	-0.091	-0.055	49.125	0.001	0.001	0.000	0.000	0.000	0.000
340	A	762	LEU	0	-0.052	-0.013	50.780	0.001	0.001	0.000	0.000	0.000	0.000
341	A	763	LYS	1	0.918	0.968	53.134	-0.035	-0.035	0.000	0.000	0.000	0.000
342	A	764	VAL	0	0.045	0.012	55.109	0.000	0.000	0.000	0.000	0.000	0.000
343	A	765	PRO	0	-0.028	-0.002	58.723	-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)