FMO DATABASE

FMODB ID: JL6Q9

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	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	343
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5271673.769544
FMO2-HF: Nuclear repulsion	5129639.316405
FMO2-HF: Total energy	-142034.453139
FMO2-MP2: Total energy	-142445.591995

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.
2.038	-2.413	1.615	6.904	-4.065	-0.007

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 : 0.036 / q_NPA : 0.021

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	0.058	0.010	2.623	8.566	0.995	0.278	8.339	-1.045	-0.009
4	A	414	GLN	0	0.063	0.024	2.764	-2.185	-0.167	0.883	-1.020	-1.880	0.004
5	A	415	VAL	0	-0.034	-0.004	2.758	-2.272	-1.195	0.455	-0.404	-1.128	-0.002
6	A	416	LYS	1	0.983	0.998	4.762	-2.006	-1.981	-0.001	-0.011	-0.012	0.000
7	A	417	ARG	1	0.940	0.977	6.763	-1.415	-1.415	0.000	0.000	0.000	0.000
8	A	418	GLN	0	0.015	0.018	7.487	-0.622	-0.622	0.000	0.000	0.000	0.000
9	A	419	GLU	-1	-0.925	-0.970	8.416	1.233	1.233	0.000	0.000	0.000	0.000
10	A	420	VAL	0	-0.018	-0.007	10.811	-0.208	-0.208	0.000	0.000	0.000	0.000
11	A	421	ILE	0	0.024	0.023	11.664	-0.163	-0.163	0.000	0.000	0.000	0.000
12	A	422	SER	0	-0.021	-0.022	13.180	-0.163	-0.163	0.000	0.000	0.000	0.000
13	A	423	GLU	-1	-0.967	-0.978	14.888	0.411	0.411	0.000	0.000	0.000	0.000
14	A	424	LEU	0	-0.006	0.028	16.637	-0.085	-0.085	0.000	0.000	0.000	0.000
15	A	425	LEU	0	0.029	0.018	18.055	-0.058	-0.058	0.000	0.000	0.000	0.000
16	A	426	VAL	0	0.004	0.000	18.775	-0.058	-0.058	0.000	0.000	0.000	0.000
17	A	427	THR	0	-0.059	-0.073	20.561	-0.058	-0.058	0.000	0.000	0.000	0.000
18	A	428	GLU	-1	-0.675	-0.765	22.398	0.230	0.230	0.000	0.000	0.000	0.000
19	A	429	ALA	0	0.028	0.014	23.921	-0.030	-0.030	0.000	0.000	0.000	0.000
20	A	430	ALA	0	-0.090	-0.052	25.243	-0.027	-0.027	0.000	0.000	0.000	0.000
21	A	431	HIS	0	-0.016	-0.016	26.793	-0.012	-0.012	0.000	0.000	0.000	0.000
22	A	432	VAL	0	0.060	0.031	28.458	-0.018	-0.018	0.000	0.000	0.000	0.000
23	A	433	ARG	1	0.904	0.952	28.073	-0.228	-0.228	0.000	0.000	0.000	0.000
24	A	434	MET	0	-0.012	0.004	31.207	-0.015	-0.015	0.000	0.000	0.000	0.000
25	A	435	LEU	0	0.061	0.034	31.995	-0.013	-0.013	0.000	0.000	0.000	0.000
26	A	436	ARG	1	1.004	0.996	33.145	-0.160	-0.160	0.000	0.000	0.000	0.000
27	A	437	VAL	0	-0.041	-0.005	35.603	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	438	LEU	0	-0.014	-0.017	37.052	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	439	HIS	1	0.871	0.931	38.732	-0.112	-0.112	0.000	0.000	0.000	0.000
30	A	440	ASP	-1	-0.838	-0.928	39.682	0.111	0.111	0.000	0.000	0.000	0.000
31	A	441	LEU	0	-0.036	-0.030	40.366	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	442	PHE	0	-0.028	-0.010	40.737	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	443	PHE	0	0.018	0.010	43.211	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	444	GLN	0	0.036	0.010	44.683	0.000	0.000	0.000	0.000	0.000	0.000
35	A	445	PRO	0	0.047	0.031	45.572	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	446	MET	0	-0.051	-0.027	46.375	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	447	ALA	0	-0.021	-0.007	49.009	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	448	GLU	-1	-0.913	-0.956	49.747	0.073	0.073	0.000	0.000	0.000	0.000
39	A	449	CYS	0	-0.083	-0.032	52.577	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	450	LEU	0	-0.007	-0.006	54.235	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	451	PHE	0	-0.037	-0.006	52.051	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	452	PHE	0	-0.047	-0.030	50.426	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	453	PRO	0	0.025	0.024	54.356	0.000	0.000	0.000	0.000	0.000	0.000
44	A	454	LEU	0	0.051	0.015	50.206	0.002	0.002	0.000	0.000	0.000	0.000
45	A	455	GLU	-1	-0.880	-0.955	51.323	0.061	0.061	0.000	0.000	0.000	0.000
46	A	456	GLU	-1	-0.919	-0.965	51.120	0.064	0.064	0.000	0.000	0.000	0.000
47	A	457	LEU	0	0.000	0.020	47.614	0.003	0.003	0.000	0.000	0.000	0.000
48	A	458	GLN	0	0.026	-0.008	46.843	0.006	0.006	0.000	0.000	0.000	0.000
49	A	459	ASN	0	-0.077	-0.037	46.417	0.004	0.004	0.000	0.000	0.000	0.000
50	A	460	ILE	0	-0.045	-0.014	44.879	0.002	0.002	0.000	0.000	0.000	0.000
51	A	461	PHE	0	-0.005	-0.009	41.513	0.005	0.005	0.000	0.000	0.000	0.000
52	A	462	PRO	0	0.004	0.007	41.840	0.001	0.001	0.000	0.000	0.000	0.000
53	A	463	SER	0	-0.059	-0.058	40.115	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	464	LEU	0	0.030	0.051	37.801	0.004	0.004	0.000	0.000	0.000	0.000
55	A	465	ASP	-1	-0.832	-0.936	38.269	0.107	0.107	0.000	0.000	0.000	0.000
56	A	466	GLU	-1	-0.823	-0.910	37.753	0.120	0.120	0.000	0.000	0.000	0.000
57	A	467	LEU	0	-0.040	-0.026	33.383	0.007	0.007	0.000	0.000	0.000	0.000
58	A	468	ILE	0	-0.021	-0.025	33.828	0.012	0.012	0.000	0.000	0.000	0.000
59	A	469	GLU	-1	-0.861	-0.884	33.110	0.148	0.148	0.000	0.000	0.000	0.000
60	A	470	VAL	0	-0.020	0.007	31.753	0.009	0.009	0.000	0.000	0.000	0.000
61	A	471	HIS	1	0.757	0.845	27.842	-0.189	-0.189	0.000	0.000	0.000	0.000
62	A	472	SER	0	-0.032	-0.061	28.283	0.018	0.018	0.000	0.000	0.000	0.000
63	A	473	LEU	0	0.046	0.042	29.242	0.011	0.011	0.000	0.000	0.000	0.000
64	A	474	PHE	0	-0.044	-0.023	21.851	0.011	0.011	0.000	0.000	0.000	0.000
65	A	475	LEU	0	0.013	-0.010	24.017	0.023	0.023	0.000	0.000	0.000	0.000
66	A	476	ASP	-1	-0.885	-0.947	24.639	0.215	0.215	0.000	0.000	0.000	0.000
67	A	477	ARG	1	0.885	0.945	24.228	-0.183	-0.183	0.000	0.000	0.000	0.000
68	A	478	LEU	0	0.004	0.006	19.175	0.018	0.018	0.000	0.000	0.000	0.000
69	A	479	MET	0	-0.020	0.001	20.428	0.031	0.031	0.000	0.000	0.000	0.000
70	A	480	LYS	1	0.961	0.998	21.715	-0.176	-0.176	0.000	0.000	0.000	0.000
71	A	481	ARG	1	0.849	0.887	17.942	-0.329	-0.329	0.000	0.000	0.000	0.000
72	A	482	ARG	1	0.849	0.921	13.579	-0.645	-0.645	0.000	0.000	0.000	0.000
73	A	483	GLN	0	-0.026	-0.024	17.685	0.031	0.031	0.000	0.000	0.000	0.000
74	A	484	GLU	-1	-0.992	-0.984	19.597	0.216	0.216	0.000	0.000	0.000	0.000
75	A	485	SER	0	0.041	0.017	14.204	0.024	0.024	0.000	0.000	0.000	0.000
76	A	486	GLY	0	-0.027	-0.002	14.325	0.027	0.027	0.000	0.000	0.000	0.000
77	A	487	TYR	0	-0.033	-0.026	11.799	0.004	0.004	0.000	0.000	0.000	0.000
78	A	488	LEU	0	-0.044	-0.023	6.823	0.115	0.115	0.000	0.000	0.000	0.000
79	A	489	ILE	0	0.018	0.013	10.853	-0.153	-0.153	0.000	0.000	0.000	0.000
80	A	490	GLU	-1	-0.853	-0.929	10.845	0.724	0.724	0.000	0.000	0.000	0.000
81	A	491	GLU	-1	-0.943	-0.968	12.151	0.180	0.180	0.000	0.000	0.000	0.000
82	A	492	ILE	0	-0.114	-0.054	14.853	0.000	0.000	0.000	0.000	0.000	0.000
83	A	493	GLY	0	0.015	-0.009	17.075	-0.033	-0.033	0.000	0.000	0.000	0.000
84	A	494	ASP	-1	-0.841	-0.909	18.943	0.240	0.240	0.000	0.000	0.000	0.000
85	A	495	VAL	0	-0.022	-0.004	20.448	-0.025	-0.025	0.000	0.000	0.000	0.000
86	A	496	LEU	0	-0.025	-0.024	18.041	-0.021	-0.021	0.000	0.000	0.000	0.000
87	A	497	LEU	0	0.039	0.013	22.082	-0.017	-0.017	0.000	0.000	0.000	0.000
88	A	498	ALA	0	-0.049	-0.010	24.617	-0.020	-0.020	0.000	0.000	0.000	0.000
89	A	499	ARG	1	0.775	0.873	24.734	-0.236	-0.236	0.000	0.000	0.000	0.000
90	A	500	PHE	0	-0.019	0.008	23.384	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	501	ASP	-1	-0.813	-0.914	27.085	0.129	0.129	0.000	0.000	0.000	0.000
92	A	502	GLY	0	-0.001	0.019	28.829	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	503	ALA	0	-0.034	-0.031	32.112	0.000	0.000	0.000	0.000	0.000	0.000
94	A	504	GLU	-1	-0.881	-0.952	31.028	0.128	0.128	0.000	0.000	0.000	0.000
95	A	505	GLY	0	0.018	0.028	30.685	0.006	0.006	0.000	0.000	0.000	0.000
96	A	506	SER	0	0.007	-0.012	31.406	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	507	TRP	0	-0.061	-0.015	34.713	-0.009	-0.009	0.000	0.000	0.000	0.000
98	A	508	PHE	0	0.058	0.013	29.219	0.000	0.000	0.000	0.000	0.000	0.000
99	A	509	GLN	0	0.025	0.010	33.055	0.004	0.004	0.000	0.000	0.000	0.000
100	A	510	LYS	1	0.923	0.969	34.161	-0.091	-0.091	0.000	0.000	0.000	0.000
101	A	511	ILE	0	-0.054	-0.025	35.957	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	512	SER	0	0.002	0.000	32.891	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	513	SER	0	0.041	0.027	35.133	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	514	ARG	1	0.907	0.975	37.170	-0.097	-0.097	0.000	0.000	0.000	0.000
105	A	515	PHE	0	-0.047	-0.021	36.823	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	516	CYS	0	-0.019	-0.007	35.259	0.001	0.001	0.000	0.000	0.000	0.000
107	A	517	SER	0	0.006	-0.024	38.017	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	518	ARG	1	0.887	0.959	41.075	-0.080	-0.080	0.000	0.000	0.000	0.000
109	A	519	GLN	0	0.055	0.036	36.730	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	520	SER	0	0.029	-0.003	41.307	0.001	0.001	0.000	0.000	0.000	0.000
111	A	521	PHE	0	0.020	0.018	43.855	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	522	ALA	0	0.041	0.011	43.341	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	523	LEU	0	0.003	0.008	40.652	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	524	GLU	-1	-0.964	-0.984	45.133	0.066	0.066	0.000	0.000	0.000	0.000
115	A	525	GLN	0	-0.009	-0.012	48.506	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	526	LEU	0	-0.003	0.000	44.886	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	527	LYS	1	0.950	0.978	47.489	-0.075	-0.075	0.000	0.000	0.000	0.000
118	A	528	ALA	0	-0.031	-0.019	49.663	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	529	LYS	1	0.911	0.963	52.336	-0.063	-0.063	0.000	0.000	0.000	0.000
120	A	530	GLN	0	-0.014	0.001	47.563	0.001	0.001	0.000	0.000	0.000	0.000
121	A	531	ARG	1	0.933	0.955	51.945	-0.064	-0.064	0.000	0.000	0.000	0.000
122	A	532	LYS	1	0.918	0.968	55.050	-0.055	-0.055	0.000	0.000	0.000	0.000
123	A	533	ASP	-1	-0.851	-0.939	56.292	0.054	0.054	0.000	0.000	0.000	0.000
124	A	534	PRO	0	0.040	0.028	56.008	0.002	0.002	0.000	0.000	0.000	0.000
125	A	535	ARG	1	0.933	0.968	56.056	-0.056	-0.056	0.000	0.000	0.000	0.000
126	A	536	PHE	0	0.012	0.000	48.923	0.002	0.002	0.000	0.000	0.000	0.000
127	A	537	CYS	0	-0.023	-0.010	51.533	0.004	0.004	0.000	0.000	0.000	0.000
128	A	538	ALA	0	0.038	0.018	51.073	0.003	0.003	0.000	0.000	0.000	0.000
129	A	539	PHE	0	0.003	0.006	48.013	0.002	0.002	0.000	0.000	0.000	0.000
130	A	540	VAL	0	0.009	0.006	45.953	0.003	0.003	0.000	0.000	0.000	0.000
131	A	541	GLN	0	-0.033	-0.025	46.546	0.003	0.003	0.000	0.000	0.000	0.000
132	A	542	GLU	-1	-0.903	-0.942	46.928	0.081	0.081	0.000	0.000	0.000	0.000
133	A	543	ALA	0	0.032	0.027	44.626	0.003	0.003	0.000	0.000	0.000	0.000
134	A	544	GLU	-1	-0.834	-0.952	42.287	0.101	0.101	0.000	0.000	0.000	0.000
135	A	545	SER	0	-0.091	-0.028	42.023	0.004	0.004	0.000	0.000	0.000	0.000
136	A	546	ARG	1	0.913	0.960	42.139	-0.086	-0.086	0.000	0.000	0.000	0.000
137	A	547	PRO	0	0.064	0.023	38.581	0.006	0.006	0.000	0.000	0.000	0.000
138	A	548	ARG	1	0.826	0.898	36.453	-0.119	-0.119	0.000	0.000	0.000	0.000
139	A	549	CYS	0	0.017	0.036	36.268	0.007	0.007	0.000	0.000	0.000	0.000
140	A	550	ARG	1	0.881	0.938	28.654	-0.187	-0.187	0.000	0.000	0.000	0.000
141	A	551	ARG	1	0.935	0.950	34.320	-0.112	-0.112	0.000	0.000	0.000	0.000
142	A	552	LEU	0	0.043	0.049	32.836	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	553	GLN	0	-0.020	-0.003	36.808	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	554	LEU	0	0.031	0.021	39.050	0.005	0.005	0.000	0.000	0.000	0.000
145	A	555	LYS	1	0.879	0.918	40.263	-0.098	-0.098	0.000	0.000	0.000	0.000
146	A	556	ASP	-1	-0.861	-0.934	35.758	0.124	0.124	0.000	0.000	0.000	0.000
147	A	557	MET	0	-0.060	-0.026	35.444	0.007	0.007	0.000	0.000	0.000	0.000
148	A	558	ILE	0	0.051	0.045	35.540	0.007	0.007	0.000	0.000	0.000	0.000
149	A	559	PRO	0	-0.028	-0.001	35.394	0.003	0.003	0.000	0.000	0.000	0.000
150	A	560	THR	0	-0.045	-0.045	31.201	0.008	0.008	0.000	0.000	0.000	0.000
151	A	561	GLU	-1	-0.772	-0.868	30.959	0.188	0.188	0.000	0.000	0.000	0.000
152	A	562	MET	0	0.047	0.011	31.181	0.009	0.009	0.000	0.000	0.000	0.000
153	A	563	GLN	0	-0.010	-0.016	28.807	0.016	0.016	0.000	0.000	0.000	0.000
154	A	564	ARG	1	0.811	0.919	22.216	-0.287	-0.287	0.000	0.000	0.000	0.000
155	A	565	LEU	0	0.052	0.016	26.238	0.018	0.018	0.000	0.000	0.000	0.000
156	A	566	THR	0	-0.037	-0.003	26.991	0.006	0.006	0.000	0.000	0.000	0.000
157	A	567	LYS	1	0.914	0.941	22.504	-0.251	-0.251	0.000	0.000	0.000	0.000
158	A	568	TYR	0	-0.024	-0.051	21.635	0.024	0.024	0.000	0.000	0.000	0.000
159	A	569	PRO	0	0.058	0.045	21.090	0.030	0.030	0.000	0.000	0.000	0.000
160	A	570	LEU	0	-0.006	-0.005	19.986	0.024	0.024	0.000	0.000	0.000	0.000
161	A	571	LEU	0	-0.021	-0.012	17.025	0.036	0.036	0.000	0.000	0.000	0.000
162	A	572	LEU	0	0.042	0.004	16.126	0.067	0.067	0.000	0.000	0.000	0.000
163	A	573	GLN	0	0.010	0.002	16.787	-0.016	-0.016	0.000	0.000	0.000	0.000
164	A	574	SER	0	-0.068	-0.033	13.003	0.018	0.018	0.000	0.000	0.000	0.000
165	A	575	ILE	0	0.027	0.018	11.914	0.137	0.137	0.000	0.000	0.000	0.000
166	A	576	GLY	0	0.049	0.030	12.233	0.057	0.057	0.000	0.000	0.000	0.000
167	A	577	GLN	0	-0.058	-0.022	12.441	0.046	0.046	0.000	0.000	0.000	0.000
168	A	578	ASN	0	-0.094	-0.063	7.810	0.113	0.113	0.000	0.000	0.000	0.000
169	A	579	THR	0	-0.043	-0.017	8.379	0.351	0.351	0.000	0.000	0.000	0.000
170	A	580	GLU	-1	-0.880	-0.948	7.333	0.493	0.493	0.000	0.000	0.000	0.000
171	A	581	GLU	-1	-0.798	-0.898	9.488	-0.082	-0.082	0.000	0.000	0.000	0.000
172	A	582	PRO	0	-0.047	-0.024	12.364	0.062	0.062	0.000	0.000	0.000	0.000
173	A	583	THR	0	-0.008	-0.007	15.857	0.025	0.025	0.000	0.000	0.000	0.000
174	A	584	GLU	-1	-0.673	-0.844	13.626	0.446	0.446	0.000	0.000	0.000	0.000
175	A	585	ARG	1	0.904	0.939	13.735	-0.072	-0.072	0.000	0.000	0.000	0.000
176	A	586	GLU	-1	-0.916	-0.940	15.806	0.090	0.090	0.000	0.000	0.000	0.000
177	A	587	LYS	1	0.921	0.971	18.846	-0.190	-0.190	0.000	0.000	0.000	0.000
178	A	588	VAL	0	-0.001	-0.010	15.336	0.002	0.002	0.000	0.000	0.000	0.000
179	A	589	GLU	-1	-0.962	-0.987	17.748	0.168	0.168	0.000	0.000	0.000	0.000
180	A	590	LEU	0	0.047	0.036	19.825	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	591	ALA	0	0.016	0.008	20.852	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	592	ALA	0	-0.032	-0.041	19.884	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	593	GLU	-1	-0.960	-0.969	22.000	0.129	0.129	0.000	0.000	0.000	0.000
184	A	594	CYS	0	0.048	0.039	24.982	-0.012	-0.012	0.000	0.000	0.000	0.000
185	A	595	CYS	0	-0.075	-0.034	24.122	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	596	ARG	1	0.878	0.936	21.680	-0.195	-0.195	0.000	0.000	0.000	0.000
187	A	597	GLU	-1	-0.886	-0.939	27.474	0.113	0.113	0.000	0.000	0.000	0.000
188	A	598	ILE	0	-0.027	-0.010	28.615	-0.008	-0.008	0.000	0.000	0.000	0.000
189	A	599	LEU	0	-0.050	-0.025	27.744	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	600	HIS	0	-0.021	-0.010	30.834	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	601	HIS	0	0.012	0.007	33.172	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	602	VAL	0	0.002	-0.014	33.174	-0.006	-0.006	0.000	0.000	0.000	0.000
193	A	603	ASN	0	0.002	-0.013	32.488	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	604	GLN	0	-0.047	-0.012	36.214	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	605	ALA	0	0.030	0.005	38.974	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	606	VAL	0	-0.020	-0.005	37.343	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	607	ARG	1	0.967	0.987	40.455	-0.074	-0.074	0.000	0.000	0.000	0.000
198	A	608	ASP	-1	-0.806	-0.885	42.465	0.069	0.069	0.000	0.000	0.000	0.000
199	A	609	MET	0	-0.085	-0.031	43.847	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	610	GLU	-1	-0.920	-0.973	42.071	0.085	0.085	0.000	0.000	0.000	0.000
201	A	611	ASP	-1	-0.862	-0.927	46.125	0.063	0.063	0.000	0.000	0.000	0.000
202	A	612	LEU	0	-0.013	0.007	48.261	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	613	LEU	0	-0.055	-0.044	47.815	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	614	ARG	1	0.962	1.003	48.276	-0.065	-0.065	0.000	0.000	0.000	0.000
205	A	615	LEU	0	0.013	-0.003	51.712	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	616	LYS	1	0.909	0.943	53.636	-0.057	-0.057	0.000	0.000	0.000	0.000
207	A	617	ASP	-1	-0.889	-0.916	55.117	0.049	0.049	0.000	0.000	0.000	0.000
208	A	618	TYR	0	-0.017	-0.038	54.741	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	619	GLN	0	0.050	0.047	58.273	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	620	ARG	1	0.883	0.950	59.351	-0.047	-0.047	0.000	0.000	0.000	0.000
211	A	621	ARG	1	0.795	0.881	58.209	-0.047	-0.047	0.000	0.000	0.000	0.000
212	A	622	LEU	0	0.019	0.021	61.941	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	623	ASP	-1	-0.887	-0.936	64.321	0.031	0.031	0.000	0.000	0.000	0.000
214	A	624	LEU	0	0.018	-0.013	67.009	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	625	SER	0	-0.057	-0.023	69.064	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	626	HIS	0	0.058	0.026	71.547	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	627	LEU	0	0.018	0.010	67.518	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	628	ARG	1	0.833	0.914	68.477	-0.031	-0.031	0.000	0.000	0.000	0.000
219	A	629	GLN	0	0.004	0.015	73.720	0.000	0.000	0.000	0.000	0.000	0.000
220	A	630	SER	0	-0.058	-0.043	75.411	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	631	SER	0	-0.031	0.003	77.243	0.000	0.000	0.000	0.000	0.000	0.000
222	A	632	ASP	-1	-0.837	-0.910	78.120	0.021	0.021	0.000	0.000	0.000	0.000
223	A	633	PRO	0	-0.026	-0.016	77.484	0.001	0.001	0.000	0.000	0.000	0.000
224	A	634	MET	0	0.017	0.012	72.887	0.000	0.000	0.000	0.000	0.000	0.000
225	A	635	LEU	0	0.031	0.002	69.029	0.000	0.000	0.000	0.000	0.000	0.000
226	A	636	SER	0	-0.050	-0.014	69.955	0.001	0.001	0.000	0.000	0.000	0.000
227	A	637	GLU	-1	-0.920	-0.964	64.463	0.030	0.030	0.000	0.000	0.000	0.000
228	A	638	PHE	0	0.032	0.011	63.503	0.001	0.001	0.000	0.000	0.000	0.000
229	A	639	LYS	1	1.004	0.982	66.784	-0.027	-0.027	0.000	0.000	0.000	0.000
230	A	640	ASN	0	-0.123	-0.059	67.114	0.000	0.000	0.000	0.000	0.000	0.000
231	A	641	LEU	0	0.082	0.042	61.331	0.000	0.000	0.000	0.000	0.000	0.000
232	A	642	ASP	-1	-0.887	-0.935	58.953	0.043	0.043	0.000	0.000	0.000	0.000
233	A	643	ILE	0	0.005	-0.034	57.185	0.000	0.000	0.000	0.000	0.000	0.000
234	A	644	THR	0	-0.065	-0.030	54.997	0.002	0.002	0.000	0.000	0.000	0.000
235	A	645	LYS	1	0.910	0.955	52.601	-0.047	-0.047	0.000	0.000	0.000	0.000
236	A	646	LYS	1	0.874	0.961	52.931	-0.043	-0.043	0.000	0.000	0.000	0.000
237	A	647	LYS	1	0.866	0.924	45.518	-0.062	-0.062	0.000	0.000	0.000	0.000
238	A	648	LEU	0	0.004	0.004	49.585	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	649	VAL	0	-0.038	-0.005	48.468	0.003	0.003	0.000	0.000	0.000	0.000
240	A	650	HIS	0	-0.009	-0.015	48.489	0.004	0.004	0.000	0.000	0.000	0.000
241	A	651	GLU	-1	-0.809	-0.885	50.849	0.052	0.052	0.000	0.000	0.000	0.000
242	A	652	GLY	0	-0.008	-0.003	52.927	0.001	0.001	0.000	0.000	0.000	0.000
243	A	653	PRO	0	-0.013	0.000	55.304	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	654	LEU	0	-0.013	-0.013	58.118	0.000	0.000	0.000	0.000	0.000	0.000
245	A	655	THR	0	0.023	0.009	60.859	0.000	0.000	0.000	0.000	0.000	0.000
246	A	656	TRP	0	-0.019	-0.021	64.206	0.000	0.000	0.000	0.000	0.000	0.000
247	A	657	ARG	1	0.884	0.933	66.358	-0.027	-0.027	0.000	0.000	0.000	0.000
248	A	658	VAL	0	0.012	0.008	69.434	0.000	0.000	0.000	0.000	0.000	0.000
249	A	659	THR	0	0.009	-0.001	71.823	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	660	LYS	1	1.021	1.012	73.426	-0.019	-0.019	0.000	0.000	0.000	0.000
251	A	661	ASP	-1	-0.865	-0.925	75.421	0.023	0.023	0.000	0.000	0.000	0.000
252	A	662	LYS	1	0.787	0.869	73.516	-0.023	-0.023	0.000	0.000	0.000	0.000
253	A	663	ALA	0	-0.099	-0.022	71.224	0.000	0.000	0.000	0.000	0.000	0.000
254	A	664	VAL	0	0.069	0.039	68.566	0.000	0.000	0.000	0.000	0.000	0.000
255	A	665	GLU	-1	-0.849	-0.887	64.644	0.034	0.034	0.000	0.000	0.000	0.000
256	A	666	VAL	0	-0.088	-0.046	62.514	0.000	0.000	0.000	0.000	0.000	0.000
257	A	667	HIS	0	-0.054	-0.053	55.897	0.000	0.000	0.000	0.000	0.000	0.000
258	A	668	VAL	0	-0.007	0.000	58.113	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	669	LEU	0	-0.014	-0.017	55.346	0.002	0.002	0.000	0.000	0.000	0.000
260	A	670	LEU	0	-0.024	-0.005	52.340	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	671	LEU	0	-0.013	-0.025	52.968	0.002	0.002	0.000	0.000	0.000	0.000
262	A	672	ASP	-1	-0.797	-0.916	50.857	0.046	0.046	0.000	0.000	0.000	0.000
263	A	673	ASP	-1	-0.835	-0.915	52.599	0.038	0.038	0.000	0.000	0.000	0.000
264	A	674	LEU	0	-0.041	-0.006	56.166	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	675	LEU	0	0.014	0.005	57.443	0.002	0.002	0.000	0.000	0.000	0.000
266	A	676	LEU	0	-0.026	-0.016	59.344	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	677	LEU	0	-0.005	-0.002	60.544	0.001	0.001	0.000	0.000	0.000	0.000
268	A	678	LEU	0	-0.019	-0.006	59.858	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	679	GLN	0	0.069	0.014	63.767	0.000	0.000	0.000	0.000	0.000	0.000
270	A	680	ARG	1	0.950	0.973	58.090	-0.043	-0.043	0.000	0.000	0.000	0.000
271	A	681	GLN	0	-0.073	-0.034	65.463	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	682	ASP	-1	-0.802	-0.903	67.091	0.035	0.035	0.000	0.000	0.000	0.000
273	A	683	GLU	-1	-0.976	-0.993	63.984	0.039	0.039	0.000	0.000	0.000	0.000
274	A	684	ARG	1	0.861	0.930	63.678	-0.034	-0.034	0.000	0.000	0.000	0.000
275	A	685	LEU	0	-0.012	0.000	60.161	0.000	0.000	0.000	0.000	0.000	0.000
276	A	686	LEU	0	0.002	0.005	64.852	0.000	0.000	0.000	0.000	0.000	0.000
277	A	687	LEU	0	0.025	0.033	63.794	0.000	0.000	0.000	0.000	0.000	0.000
278	A	688	LYS	1	0.913	0.969	67.648	-0.027	-0.027	0.000	0.000	0.000	0.000
279	A	689	SER	0	0.024	-0.004	70.363	0.000	0.000	0.000	0.000	0.000	0.000
280	A	690	HIS	1	0.932	0.982	69.763	-0.029	-0.029	0.000	0.000	0.000	0.000
281	A	703	MET	0	0.043	0.011	75.850	0.000	0.000	0.000	0.000	0.000	0.000
282	A	704	LEU	0	-0.086	-0.040	70.283	0.000	0.000	0.000	0.000	0.000	0.000
283	A	705	ARG	1	0.931	0.956	68.662	-0.024	-0.024	0.000	0.000	0.000	0.000
284	A	706	PRO	0	-0.011	0.022	66.610	0.000	0.000	0.000	0.000	0.000	0.000
285	A	707	VAL	0	0.009	0.000	63.053	0.001	0.001	0.000	0.000	0.000	0.000
286	A	708	LEU	0	-0.029	-0.012	62.450	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	709	ARG	1	0.988	0.997	61.222	-0.029	-0.029	0.000	0.000	0.000	0.000
288	A	710	LEU	0	0.030	-0.010	55.560	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	711	THR	0	-0.014	0.005	58.238	0.000	0.000	0.000	0.000	0.000	0.000
290	A	712	SER	0	-0.032	-0.008	59.475	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	713	ALA	0	-0.033	0.000	58.926	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	714	MET	0	0.037	0.019	59.282	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	715	THR	0	-0.015	-0.010	56.867	0.000	0.000	0.000	0.000	0.000	0.000
294	A	716	ARG	1	0.914	0.955	59.963	-0.025	-0.025	0.000	0.000	0.000	0.000
295	A	717	GLU	-1	-0.811	-0.900	58.590	0.030	0.030	0.000	0.000	0.000	0.000
296	A	718	VAL	0	0.001	0.017	61.526	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	719	ALA	0	-0.006	-0.004	64.229	0.000	0.000	0.000	0.000	0.000	0.000
298	A	720	THR	0	-0.046	-0.019	65.948	0.000	0.000	0.000	0.000	0.000	0.000
299	A	721	ASP	-1	-0.790	-0.920	64.710	0.029	0.029	0.000	0.000	0.000	0.000
300	A	722	HIS	0	0.045	0.033	60.015	0.001	0.001	0.000	0.000	0.000	0.000
301	A	723	LYS	1	0.894	0.955	59.312	-0.033	-0.033	0.000	0.000	0.000	0.000
302	A	724	ALA	0	0.029	0.029	60.803	0.001	0.001	0.000	0.000	0.000	0.000
303	A	725	PHE	0	-0.025	-0.019	58.765	0.000	0.000	0.000	0.000	0.000	0.000
304	A	726	TYR	0	0.011	-0.002	61.992	0.000	0.000	0.000	0.000	0.000	0.000
305	A	727	VAL	0	0.017	0.001	60.757	0.001	0.001	0.000	0.000	0.000	0.000
306	A	728	LEU	0	-0.025	-0.004	63.051	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	729	PHE	0	-0.003	-0.030	61.751	0.001	0.001	0.000	0.000	0.000	0.000
308	A	730	THR	0	-0.016	0.011	63.697	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	731	TRP	0	0.036	-0.010	63.791	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	732	ASP	-1	-0.887	-0.930	65.587	0.027	0.027	0.000	0.000	0.000	0.000
311	A	733	GLN	0	-0.090	-0.050	66.041	0.000	0.000	0.000	0.000	0.000	0.000
312	A	734	GLU	-1	-0.772	-0.881	70.129	0.020	0.020	0.000	0.000	0.000	0.000
313	A	735	ALA	0	-0.121	-0.037	70.068	0.000	0.000	0.000	0.000	0.000	0.000
314	A	736	GLN	0	-0.054	-0.023	68.459	0.000	0.000	0.000	0.000	0.000	0.000
315	A	737	ILE	0	0.040	-0.010	67.606	0.000	0.000	0.000	0.000	0.000	0.000
316	A	738	TYR	0	-0.011	0.004	64.915	0.000	0.000	0.000	0.000	0.000	0.000
317	A	739	GLU	-1	-0.895	-0.957	65.128	0.026	0.026	0.000	0.000	0.000	0.000
318	A	740	LEU	0	-0.019	-0.018	60.952	0.000	0.000	0.000	0.000	0.000	0.000
319	A	741	VAL	0	-0.043	-0.018	62.025	0.000	0.000	0.000	0.000	0.000	0.000
320	A	742	ALA	0	0.029	0.011	57.489	0.001	0.001	0.000	0.000	0.000	0.000
321	A	743	GLN	0	0.055	0.020	58.019	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	744	THR	0	-0.084	-0.038	53.808	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	745	VAL	0	0.026	0.007	55.567	0.000	0.000	0.000	0.000	0.000	0.000
324	A	746	SER	0	0.005	-0.018	50.732	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	747	GLU	-1	-0.783	-0.904	51.942	0.046	0.046	0.000	0.000	0.000	0.000
326	A	748	ARG	1	0.848	0.922	53.546	-0.032	-0.032	0.000	0.000	0.000	0.000
327	A	749	LYS	1	0.854	0.926	52.403	-0.036	-0.036	0.000	0.000	0.000	0.000
328	A	750	ASN	0	0.053	0.030	48.762	0.000	0.000	0.000	0.000	0.000	0.000
329	A	751	TRP	0	0.020	0.015	51.223	0.000	0.000	0.000	0.000	0.000	0.000
330	A	752	CYS	0	-0.053	-0.022	53.903	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	753	ALA	0	0.011	0.043	49.705	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	754	LEU	0	0.089	0.038	47.516	0.000	0.000	0.000	0.000	0.000	0.000
333	A	755	ILE	0	-0.002	0.014	50.973	0.000	0.000	0.000	0.000	0.000	0.000
334	A	756	THR	0	-0.074	-0.070	53.843	0.000	0.000	0.000	0.000	0.000	0.000
335	A	757	GLU	-1	-0.930	-0.955	46.866	0.048	0.048	0.000	0.000	0.000	0.000
336	A	758	THR	0	-0.032	-0.037	50.599	0.001	0.001	0.000	0.000	0.000	0.000
337	A	759	ALA	0	-0.014	-0.014	51.841	0.000	0.000	0.000	0.000	0.000	0.000
338	A	760	GLY	0	0.021	0.014	52.724	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	761	SER	0	-0.084	-0.041	49.046	0.000	0.000	0.000	0.000	0.000	0.000
340	A	762	LEU	0	-0.055	-0.013	50.802	0.000	0.000	0.000	0.000	0.000	0.000
341	A	763	LYS	1	0.924	0.966	52.338	-0.030	-0.030	0.000	0.000	0.000	0.000
342	A	764	VAL	0	0.044	0.013	55.138	0.000	0.000	0.000	0.000	0.000	0.000
343	A	765	PRO	0	-0.034	-0.002	58.752	-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)