FMO DATABASE

FMODB ID: XRM8P

Calculation Name: 3OCG-A-Xray9

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: 5-amino-n-[5-(isoxazol-3-ylcarbamoyl)-2-methylphenyl]-1-phenyl-1h-pyrazole-4-carboxamide

ligand 3-letter code: OCG

PDB ID: 3OCG

Chain ID: A

ChEMBL ID: CHEMBL260

UniProt ID: Q16539

Base Structure: X-ray

Registration Date: 2017-05-17

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:MMFF94x
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Homology modeling
Water	No
Procedure	Auto-FMO protocol ver. 1.20160629

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	347
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5794656.727029
FMO2-HF: Nuclear repulsion	5654345.401058
FMO2-HF: Total energy	-140311.325972
FMO2-MP2: Total energy	-140721.450193

3D Structure

Snapshot

Ligand structure

OCG

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.
-94.919	-59.861	87.954	-34.806	-88.211	0.007

Interactive mode: IFIE and PIEDA for fragment #347(A:361:OCG)

Summations of interaction energy for fragment #347(A:361:OCG)

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.
-94.919	-59.861	87.954	-34.806	-88.211	-0.007

Interaction energy analysis for fragmet #347(A:361:OCG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.009 / q_NPA : -0.018

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].
1	A	6	PRO	1	0.843	0.905	15.570	0.419	0.419	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.082	0.049	18.531	0.010	0.010	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.036	0.015	12.885	-0.038	-0.038	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.018	-0.015	14.098	0.070	0.070	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.961	0.975	15.752	0.249	0.249	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.023	0.006	14.320	-0.020	-0.020	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.948	-0.976	16.090	-0.210	-0.210	0.000	0.000	0.000	0.000
8	A	13	LEU	0	-0.012	0.006	11.420	-0.004	-0.004	0.000	0.000	0.000	0.000
9	A	14	ASN	0	-0.013	-0.011	11.049	0.007	0.007	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.955	0.968	15.247	0.052	0.052	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.044	-0.027	13.050	-0.011	-0.011	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.098	0.055	15.421	-0.009	-0.009	0.000	0.000	0.000	0.000
13	A	18	TRP	0	-0.035	0.005	6.426	-0.092	-0.092	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.924	-0.976	12.567	-0.357	-0.357	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.016	0.014	9.308	-0.093	-0.093	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.027	-0.008	11.244	0.102	0.102	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.869	-0.942	13.831	-0.412	-0.412	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.815	0.916	12.508	0.804	0.804	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.044	-0.036	9.352	-0.054	-0.054	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.011	-0.001	12.244	0.076	0.076	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.022	-0.028	12.964	-0.064	-0.064	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.005	0.012	9.605	-0.041	-0.041	0.000	0.000	0.000	0.000
23	A	28	SER	0	-0.003	-0.005	9.379	0.011	0.011	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.026	-0.012	7.938	0.052	0.052	0.000	0.000	0.000	0.000
25	A	30	VAL	0	0.003	0.031	2.937	-2.164	-0.512	0.428	-0.625	-1.456	0.006
26	A	31	GLY	0	0.028	0.005	6.124	-0.619	-0.619	0.000	0.000	0.000	0.000
27	A	32	SER	0	-0.078	-0.060	6.798	0.558	0.558	0.000	0.000	0.000	0.000
28	A	33	GLY	0	0.046	-0.003	7.690	0.076	0.076	0.000	0.000	0.000	0.000
29	A	34	ALA	0	-0.061	-0.026	10.113	-0.233	-0.233	0.000	0.000	0.000	0.000
30	A	35	TYR	0	-0.013	-0.013	6.537	-0.261	-0.261	0.000	0.000	0.000	0.000
31	A	36	GLY	0	0.031	0.005	7.089	-0.570	-0.570	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.073	-0.025	6.722	1.169	1.169	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.054	0.025	2.846	-4.468	-1.274	0.526	-1.162	-2.558	0.013
34	A	39	CYS	0	-0.061	-0.020	4.973	-0.469	-0.253	-0.001	-0.010	-0.205	0.000
35	A	40	ALA	0	0.058	0.042	4.789	-0.495	-0.389	-0.001	-0.009	-0.097	0.000
36	A	41	ALA	0	-0.011	-0.013	6.234	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.004	0.010	9.237	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.760	-0.868	10.495	-0.826	-0.826	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.015	-0.033	12.229	0.116	0.116	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.875	0.941	14.947	0.382	0.382	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.020	-0.030	12.300	0.075	0.075	0.000	0.000	0.000	0.000
42	A	47	GLY	0	0.013	0.029	15.324	0.060	0.060	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.026	0.016	10.344	0.033	0.033	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.950	0.983	7.474	0.520	0.520	0.000	0.000	0.000	0.000
45	A	50	VAL	0	-0.003	-0.011	5.850	0.221	0.221	0.000	0.000	0.000	0.000
46	A	51	ALA	0	0.006	0.008	2.467	-0.150	1.438	2.409	-1.338	-2.660	0.007
47	A	52	VAL	0	-0.007	-0.011	2.794	-4.631	-3.002	0.680	-0.802	-1.507	-0.009
48	A	53	LYS	1	0.825	0.882	2.371	-0.209	3.239	6.957	-3.255	-7.149	0.030
49	A	54	LYS	1	0.876	0.946	3.509	-0.668	-0.617	0.016	0.177	-0.245	0.001
50	A	55	LEU	0	0.002	-0.004	5.165	0.559	0.559	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.028	-0.022	7.921	0.163	0.163	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.913	0.952	11.301	0.071	0.071	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.061	0.049	10.733	0.049	0.049	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.063	0.017	12.026	0.004	0.004	0.000	0.000	0.000	0.000
55	A	60	GLN	0	0.006	-0.004	15.089	0.074	0.074	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.008	0.006	14.895	0.032	0.032	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.091	0.037	15.152	-0.050	-0.050	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.012	0.004	12.012	-0.033	-0.033	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.081	-0.049	10.583	-0.034	-0.034	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.039	0.044	10.244	-0.177	-0.177	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.899	0.953	10.767	-0.054	-0.054	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.760	0.914	6.039	0.230	0.230	0.000	0.000	0.000	0.000
63	A	68	THR	0	0.004	-0.021	6.201	-0.537	-0.537	0.000	0.000	0.000	0.000
64	A	69	TYR	0	-0.010	0.008	7.519	-0.125	-0.125	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.779	0.851	4.467	0.575	0.698	-0.001	-0.008	-0.114	0.000
66	A	71	GLU	-1	-0.758	-0.854	1.853	-24.507	-30.007	19.750	-5.468	-8.782	-0.047
67	A	72	LEU	0	-0.003	0.003	4.297	1.094	1.266	0.000	0.006	-0.178	0.000
68	A	73	ARG	1	0.893	0.952	7.283	-0.061	-0.061	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.019	-0.011	2.272	-1.244	-0.185	0.977	-0.499	-1.537	0.003
70	A	75	LEU	0	-0.031	-0.017	2.213	-2.782	0.091	2.711	-1.068	-4.516	0.004
71	A	76	LYS	1	0.754	0.858	5.680	-0.454	-0.438	-0.001	-0.001	-0.013	0.000
72	A	77	HIS	0	-0.046	-0.011	8.505	-0.256	-0.256	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.049	0.009	6.366	-0.569	-0.569	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.916	0.943	8.879	-1.276	-1.276	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.062	0.040	10.938	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.827	-0.902	11.323	1.324	1.324	0.000	0.000	0.000	0.000
77	A	82	ASN	0	0.016	0.008	11.522	-0.087	-0.087	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.028	-0.012	6.335	0.613	0.613	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.073	-0.017	2.414	-5.025	-2.476	2.246	-1.206	-3.588	0.013
80	A	85	GLY	0	0.063	0.031	5.865	1.216	1.216	0.000	0.000	0.000	0.000
81	A	86	LEU	0	-0.075	-0.040	4.889	-1.481	-1.481	0.000	0.000	0.000	0.000
82	A	87	LEU	0	-0.026	-0.015	6.505	0.231	0.231	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.833	-0.910	7.207	-0.726	-0.726	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.002	0.009	6.822	-0.645	-0.645	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.013	0.001	7.920	0.316	0.316	0.000	0.000	0.000	0.000
86	A	91	THR	0	-0.006	-0.043	10.098	-0.099	-0.099	0.000	0.000	0.000	0.000
87	A	92	PRO	0	0.001	0.010	12.935	0.032	0.032	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.023	0.011	15.699	0.053	0.053	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.904	0.912	17.945	0.239	0.239	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.017	0.005	20.632	0.028	0.028	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.062	0.023	19.221	-0.032	-0.032	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.939	-0.971	20.564	-0.156	-0.156	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.900	-0.930	20.171	-0.273	-0.273	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.065	-0.017	12.758	-0.036	-0.036	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.013	-0.032	16.071	0.026	0.026	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.930	-0.948	12.223	-0.481	-0.481	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.013	0.003	7.301	0.030	0.030	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.018	0.013	6.495	0.081	0.081	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.016	0.008	2.129	-1.369	-0.284	1.764	-0.647	-2.202	-0.001
100	A	105	VAL	0	0.010	0.011	2.585	-3.932	-2.201	0.931	-0.995	-1.666	-0.014
101	A	106	THR	0	0.076	0.042	2.133	-11.437	-8.172	7.979	-3.295	-7.949	-0.028
102	A	107	HIS	0	0.066	0.026	3.822	-0.305	0.281	-0.001	-0.024	-0.560	0.000
103	A	108	LEU	0	-0.078	-0.038	2.091	-10.002	-7.112	4.703	-2.530	-5.064	-0.010
104	A	109	MET	0	-0.020	-0.001	2.032	-10.380	-11.320	11.009	-3.384	-6.685	0.034
105	A	110	GLY	0	-0.006	-0.001	3.241	-3.567	-1.894	1.294	-0.805	-2.162	-0.006
106	A	111	ALA	0	0.001	0.000	2.303	-4.565	-3.187	1.664	-1.139	-1.903	-0.002
107	A	112	ASP	-1	-0.879	-0.930	2.231	-5.170	-4.335	1.615	0.092	-2.542	-0.008
108	A	113	LEU	0	0.050	-0.002	3.345	1.038	1.109	0.036	0.110	-0.217	0.000
109	A	114	ASN	0	-0.038	-0.010	6.291	0.684	0.684	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.076	-0.033	5.342	0.562	0.562	0.000	0.000	0.000	0.000
111	A	116	ILE	0	0.082	0.040	7.253	0.431	0.431	0.000	0.000	0.000	0.000
112	A	117	VAL	0	-0.007	0.004	9.609	0.191	0.191	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.897	0.965	10.954	1.005	1.005	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.103	-0.052	10.266	0.158	0.158	0.000	0.000	0.000	0.000
115	A	120	GLN	0	0.044	0.021	13.064	-0.020	-0.020	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.922	0.964	15.184	0.262	0.262	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.016	0.013	12.876	0.015	0.015	0.000	0.000	0.000	0.000
118	A	123	THR	0	0.026	0.014	17.146	0.041	0.041	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.752	-0.883	19.101	0.174	0.174	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.845	-0.904	20.257	0.180	0.180	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.029	0.027	12.471	0.059	0.059	0.000	0.000	0.000	0.000
122	A	127	VAL	0	0.003	-0.015	15.999	0.049	0.049	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.050	-0.025	16.926	0.110	0.110	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.107	0.057	15.070	0.102	0.102	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.027	-0.002	10.716	0.130	0.130	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.022	-0.036	14.047	0.213	0.213	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.030	-0.018	16.269	0.193	0.193	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.054	0.022	13.184	0.265	0.265	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.036	-0.017	11.669	0.334	0.334	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.029	-0.022	13.709	0.305	0.305	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.823	0.909	15.842	-0.971	-0.971	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.019	0.009	11.908	0.064	0.064	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.026	-0.028	10.320	0.306	0.306	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.866	0.943	12.342	-1.013	-1.013	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.074	0.056	9.895	0.045	0.045	0.000	0.000	0.000	0.000
136	A	141	ILE	0	-0.015	-0.024	7.072	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.102	-0.078	10.081	-0.379	-0.379	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.043	-0.002	12.894	-0.250	-0.250	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.014	0.010	10.640	-0.164	-0.164	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.990	-0.994	12.449	0.809	0.809	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.022	-0.003	6.404	-0.064	-0.064	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.048	-0.034	9.329	0.083	0.083	0.000	0.000	0.000	0.000
143	A	148	HIS	0	0.011	0.012	6.820	-0.752	-0.752	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.883	0.934	7.472	-1.040	-1.040	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.864	-0.935	8.959	1.002	1.002	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.030	0.040	9.751	0.233	0.233	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.812	0.896	9.709	-1.573	-1.573	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.049	0.020	8.711	0.240	0.240	0.000	0.000	0.000	0.000
149	A	154	SER	0	0.015	0.004	5.565	-0.461	-0.461	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.076	-0.040	5.030	-1.212	-0.982	-0.001	-0.008	-0.221	0.000
151	A	156	LEU	0	0.010	0.026	6.247	2.028	2.028	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.022	-0.002	2.620	-2.649	-1.800	0.463	-0.313	-0.999	0.000
153	A	158	VAL	0	0.032	0.009	4.598	1.079	1.250	-0.001	-0.013	-0.158	0.000
154	A	159	ASN	0	-0.012	-0.011	6.197	0.163	0.163	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.930	-1.005	7.430	-1.423	-1.423	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.869	-0.935	10.541	-0.008	-0.008	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.114	-0.042	11.309	-0.171	-0.171	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.920	-0.924	11.844	0.999	0.999	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.030	-0.024	8.577	0.054	0.054	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.851	0.902	6.398	-1.651	-1.651	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.028	-0.002	6.538	-0.319	-0.319	0.000	0.000	0.000	0.000
162	A	167	LEU	0	-0.035	-0.032	2.548	-3.879	0.158	3.178	-1.592	-5.624	0.011
163	A	168	ASP	-1	-0.847	-0.920	2.327	22.301	19.080	14.644	-2.783	-8.641	0.001
164	A	169	PHE	0	0.040	0.001	3.007	-8.211	-5.048	0.596	-0.543	-3.216	0.003
165	A	170	GLY	0	0.086	0.046	3.171	-3.473	-2.388	0.055	-0.311	-0.829	0.000
166	A	171	LEU	0	0.006	0.013	3.626	-1.390	-0.884	0.011	-0.124	-0.394	-0.001
167	A	172	ALA	0	0.013	-0.044	2.223	-4.390	-2.579	1.312	-1.034	-2.090	-0.008
168	A	173	ARG	1	0.691	0.822	3.405	-4.123	-3.446	0.007	-0.200	-0.484	0.001
169	A	174	HIS	0	0.124	0.062	5.472	0.277	0.277	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.016	-0.014	8.691	-0.116	-0.116	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.804	-0.887	8.815	0.975	0.975	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.755	-0.865	9.742	1.191	1.191	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.799	-0.862	12.922	0.417	0.417	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.048	-0.018	14.690	-0.086	-0.086	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.060	-0.038	14.125	-0.080	-0.080	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.031	0.010	14.691	-0.025	-0.025	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.001	0.009	6.917	-0.054	-0.054	0.000	0.000	0.000	0.000
178	A	183	VAL	0	0.033	0.029	12.696	0.039	0.039	0.000	0.000	0.000	0.000
179	A	184	ALA	0	-0.010	-0.024	13.058	-0.029	-0.029	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.110	-0.028	13.025	-0.058	-0.058	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.910	0.932	15.046	-0.272	-0.272	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.036	-0.018	15.246	0.015	0.015	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.016	-0.030	13.537	-0.020	-0.020	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.800	0.883	12.200	-0.697	-0.697	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.049	0.023	17.158	-0.074	-0.074	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.002	0.005	19.166	-0.029	-0.029	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.725	-0.874	19.731	0.533	0.533	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.057	-0.034	14.681	-0.023	-0.023	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.058	-0.002	18.613	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.061	-0.034	20.919	-0.037	-0.037	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.034	-0.034	21.525	-0.006	-0.006	0.000	0.000	0.000	0.000
192	A	197	TRP	0	0.023	0.007	18.683	-0.016	-0.016	0.000	0.000	0.000	0.000
193	A	198	MET	0	0.005	0.065	20.610	-0.016	-0.016	0.000	0.000	0.000	0.000
194	A	199	HIS	0	-0.050	-0.041	21.804	-0.008	-0.008	0.000	0.000	0.000	0.000
195	A	200	TYR	0	-0.002	-0.013	13.281	-0.027	-0.027	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.056	0.044	17.758	0.050	0.050	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.089	0.018	13.663	-0.030	-0.030	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.045	-0.035	15.162	0.121	0.121	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.032	-0.014	13.670	-0.061	-0.061	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.675	-0.816	11.356	2.038	2.038	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.029	-0.010	14.258	-0.010	-0.010	0.000	0.000	0.000	0.000
202	A	207	TRP	0	0.024	0.021	17.612	-0.102	-0.102	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.017	-0.022	14.714	-0.053	-0.053	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.008	0.005	15.295	-0.092	-0.092	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.034	0.024	17.049	-0.125	-0.125	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.098	-0.048	17.442	-0.111	-0.111	0.000	0.000	0.000	0.000
207	A	212	ILE	0	-0.004	0.010	12.431	-0.111	-0.111	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.015	0.019	14.951	-0.112	-0.112	0.000	0.000	0.000	0.000
209	A	214	ALA	0	0.006	0.000	17.242	-0.078	-0.078	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.828	-0.897	13.612	-0.241	-0.241	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.033	-0.018	11.698	-0.098	-0.098	0.000	0.000	0.000	0.000
212	A	217	LEU	0	-0.020	-0.003	15.648	-0.042	-0.042	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.073	-0.031	19.161	-0.033	-0.033	0.000	0.000	0.000	0.000
214	A	219	GLY	0	-0.021	-0.008	16.593	-0.021	-0.021	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.880	0.938	17.050	0.060	0.060	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.026	0.020	15.957	0.027	0.027	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.005	0.013	17.873	0.004	0.004	0.000	0.000	0.000	0.000
218	A	223	PHE	0	-0.006	-0.023	20.025	-0.009	-0.009	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.025	0.012	19.458	0.031	0.031	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.006	0.003	20.734	-0.022	-0.022	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.084	-0.054	22.006	0.001	0.001	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.837	-0.921	24.358	0.099	0.099	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.049	-0.001	19.539	-0.015	-0.015	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.025	0.000	24.649	0.015	0.015	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.888	-0.952	26.298	0.082	0.082	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.041	0.029	20.995	-0.032	-0.032	0.000	0.000	0.000	0.000
227	A	232	LEU	0	0.017	0.000	24.748	0.010	0.010	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.905	0.956	27.055	-0.098	-0.098	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.036	-0.013	24.254	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.022	0.014	23.059	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	236	LEU	0	0.002	-0.011	26.795	0.002	0.002	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.914	0.983	29.794	-0.097	-0.097	0.000	0.000	0.000	0.000
233	A	238	LEU	0	0.027	0.027	25.558	-0.010	-0.010	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.011	-0.020	27.105	0.000	0.000	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.003	0.015	30.297	0.005	0.005	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.019	-0.022	31.607	0.018	0.018	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.007	0.002	30.179	0.004	0.004	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.050	0.030	32.590	-0.016	-0.016	0.000	0.000	0.000	0.000
239	A	244	ALA	0	-0.016	-0.025	34.908	0.005	0.005	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.883	-0.949	33.555	0.225	0.225	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.038	0.030	27.853	0.002	0.002	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.003	-0.019	31.292	0.004	0.004	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.811	0.905	33.286	-0.179	-0.179	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.881	0.941	29.027	-0.312	-0.312	0.000	0.000	0.000	0.000
245	A	250	ILE	0	0.011	0.035	28.187	0.013	0.013	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.045	0.024	28.010	-0.018	-0.018	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.013	0.010	27.324	-0.022	-0.022	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.908	-0.963	29.477	0.132	0.132	0.000	0.000	0.000	0.000
249	A	254	SER	0	0.051	0.018	29.034	0.002	0.002	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.044	0.030	27.532	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.879	0.913	29.457	-0.178	-0.178	0.000	0.000	0.000	0.000
252	A	257	ASN	0	-0.041	-0.019	32.588	-0.006	-0.006	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.013	0.015	29.535	-0.012	-0.012	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.016	0.007	28.825	-0.007	-0.007	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.033	-0.027	32.764	-0.010	-0.010	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.090	-0.034	34.891	-0.010	-0.010	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.028	-0.003	31.634	-0.009	-0.009	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.009	0.001	36.253	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	264	GLN	0	-0.001	-0.014	37.276	0.002	0.002	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.009	0.000	35.107	-0.012	-0.012	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.002	0.007	36.393	0.012	0.012	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.850	0.933	31.313	-0.211	-0.211	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.050	-0.016	31.235	-0.010	-0.010	0.000	0.000	0.000	0.000
264	A	269	ASN	0	0.000	-0.005	32.447	0.031	0.031	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.062	0.007	26.282	-0.018	-0.018	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.013	0.019	28.923	-0.010	-0.010	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.042	-0.033	31.437	-0.014	-0.014	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.028	0.004	26.293	-0.013	-0.013	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.017	-0.013	22.701	-0.018	-0.018	0.000	0.000	0.000	0.000
270	A	275	ILE	0	-0.006	-0.007	26.767	0.006	0.006	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.013	-0.013	27.442	-0.015	-0.015	0.000	0.000	0.000	0.000
272	A	277	ALA	0	0.001	0.018	24.710	-0.005	-0.005	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.023	0.007	25.498	0.010	0.010	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.029	-0.001	27.244	0.017	0.017	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.004	0.001	27.764	0.015	0.015	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.045	0.028	23.338	0.035	0.035	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.004	-0.006	24.990	0.027	0.027	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.815	-0.880	27.231	0.313	0.313	0.000	0.000	0.000	0.000
279	A	284	LEU	0	-0.009	-0.002	22.346	0.022	0.022	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.027	-0.001	21.114	0.039	0.039	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.827	-0.920	24.712	0.231	0.231	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.826	0.909	26.247	-0.320	-0.320	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.008	0.005	20.294	0.027	0.027	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.026	-0.010	21.860	0.033	0.033	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.009	0.017	24.924	-0.051	-0.051	0.000	0.000	0.000	0.000
286	A	291	LEU	0	0.006	-0.022	25.067	0.036	0.036	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.821	-0.906	25.341	0.363	0.363	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.063	0.040	21.405	0.001	0.001	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.918	-0.955	23.022	0.441	0.441	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.816	0.896	25.548	-0.340	-0.340	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.748	0.882	19.988	-0.595	-0.595	0.000	0.000	0.000	0.000
292	A	297	ILE	0	0.000	0.023	22.172	0.015	0.015	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.056	0.010	19.760	0.063	0.063	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.062	0.025	16.183	-0.056	-0.056	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.025	0.007	18.307	-0.039	-0.039	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.008	-0.007	20.626	-0.055	-0.055	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.007	-0.017	20.666	-0.058	-0.058	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.022	-0.010	18.300	-0.046	-0.046	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.036	0.030	22.400	-0.042	-0.042	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.115	-0.056	25.543	-0.048	-0.048	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.042	0.008	27.316	0.002	0.002	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.115	-0.077	20.806	-0.012	-0.012	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.022	0.008	20.112	-0.005	-0.005	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.010	0.002	24.571	0.019	0.019	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.086	-0.033	23.943	-0.031	-0.031	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.057	-0.058	20.537	0.004	0.004	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.100	-0.051	23.631	-0.007	-0.007	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.800	-0.899	24.382	0.428	0.428	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.091	-0.036	23.992	0.060	0.060	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.962	-0.975	24.477	0.487	0.487	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.919	-0.949	21.694	0.750	0.750	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.793	-0.890	19.086	0.847	0.847	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.005	0.021	16.635	-0.011	-0.011	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.035	-0.033	15.961	0.140	0.140	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.011	-0.013	12.472	-0.007	-0.007	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.895	-0.935	14.446	0.780	0.780	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.053	-0.037	14.689	0.109	0.109	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.030	0.009	7.810	0.001	0.001	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.867	-0.916	13.582	0.360	0.360	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.011	-0.009	10.544	-0.123	-0.123	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.004	-0.014	12.655	-0.087	-0.087	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.043	-0.029	8.179	-0.058	-0.058	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.697	-0.816	8.535	-0.124	-0.124	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.045	-0.015	12.923	-0.019	-0.019	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.903	0.966	16.150	-0.144	-0.144	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.921	-0.954	16.455	0.026	0.026	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.053	-0.024	16.738	0.009	0.009	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.009	-0.008	19.048	-0.015	-0.015	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.035	-0.022	17.232	-0.017	-0.017	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.868	-0.946	17.561	-0.211	-0.211	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.855	-0.915	19.527	-0.050	-0.050	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.015	-0.012	13.474	-0.024	-0.024	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.885	0.965	14.679	0.236	0.236	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.044	0.008	16.294	-0.035	-0.035	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.014	0.008	15.031	0.002	0.002	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.039	-0.035	10.894	-0.034	-0.034	0.000	0.000	0.000	0.000
337	A	342	TYR	0	-0.011	-0.018	13.533	-0.033	-0.033	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.851	-0.927	15.855	-0.119	-0.119	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.929	-0.945	12.096	0.214	0.214	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.005	0.000	10.676	-0.015	-0.015	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.050	-0.026	12.915	0.016	0.016	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.037	-0.029	16.318	0.034	0.034	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.027	0.000	10.539	0.057	0.057	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.013	-0.008	14.159	-0.068	-0.068	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.084	-0.044	12.685	0.073	0.073	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.937	-0.940	11.356	0.284	0.284	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(A:361:OCG)