FMO DATABASE

FMODB ID: P7MKP

Calculation Name: 3FMN-A-Xray9

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3FMN

Chain ID: A

ChEMBL ID: CHEMBL260

UniProt ID: Q16539

Base Structure: X-ray

Registration Date: 2017-05-08

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. 1.20170327

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	-5740442.804018
FMO2-HF: Nuclear repulsion	5600250.82748
FMO2-HF: Total energy	-140191.976539
FMO2-MP2: Total energy	-140601.257753

3D Structure

Snapshot

Ligand structure

530

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.
-91.303	-74.188	73.593	-32.877	-57.836	0.009

Interactive mode: IFIE and PIEDA for fragment #347(A:361:530)

Summations of interaction energy for fragment #347(A:361:530)

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.
-91.303	-74.188	73.593	-32.877	-57.836	-0.009

Interaction energy analysis for fragmet #347(A:361:530)

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 : -0.007

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	0.848	0.902	15.245	-0.304	-0.304	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.080	0.056	18.369	0.013	0.013	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.026	0.016	13.046	0.001	0.001	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.039	-0.029	14.334	-0.037	-0.037	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.911	0.948	16.003	-0.415	-0.415	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.059	0.026	14.890	-0.021	-0.021	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.947	-0.961	15.649	0.591	0.591	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.004	-0.002	11.135	-0.049	-0.049	0.000	0.000	0.000	0.000
9	A	14	ASN	0	-0.014	-0.015	10.661	0.167	0.167	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.933	0.978	14.101	-0.391	-0.391	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.010	-0.003	13.289	0.013	0.013	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.002	-0.013	15.067	0.009	0.009	0.000	0.000	0.000	0.000
13	A	18	TRP	0	0.003	-0.013	6.340	-0.072	-0.072	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.890	-0.952	13.104	0.398	0.398	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.014	0.007	9.791	0.061	0.061	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.028	-0.009	11.151	-0.082	-0.082	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.867	-0.950	13.588	0.266	0.266	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.782	0.886	11.988	-0.245	-0.245	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.041	-0.025	8.957	-0.052	-0.052	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.019	0.013	12.177	0.019	0.019	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.020	-0.020	13.126	0.034	0.034	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.007	0.014	9.727	0.016	0.016	0.000	0.000	0.000	0.000
23	A	28	SER	0	0.007	0.000	9.332	-0.145	-0.145	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.034	-0.017	8.141	0.222	0.222	0.000	0.000	0.000	0.000
25	A	30	VAL	0	-0.006	0.001	3.119	-1.153	-0.319	0.048	-0.121	-0.761	0.000
26	A	31	GLY	0	0.021	0.014	4.518	-1.228	-0.994	-0.001	-0.017	-0.217	0.000
27	A	32	SER	0	0.002	-0.001	6.056	0.877	0.877	0.000	0.000	0.000	0.000
28	A	33	GLY	0	0.015	0.030	8.809	-0.286	-0.286	0.000	0.000	0.000	0.000
29	A	34	ALA	0	0.033	0.025	9.659	-0.129	-0.129	0.000	0.000	0.000	0.000
30	A	35	TYR	0	-0.090	-0.065	5.826	0.673	0.673	0.000	0.000	0.000	0.000
31	A	36	GLY	0	0.002	-0.016	8.135	-0.377	-0.377	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.041	-0.008	7.470	0.485	0.485	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.015	0.000	2.585	-4.138	-0.612	1.098	-1.505	-3.119	0.016
34	A	39	CYS	0	-0.032	-0.009	4.965	-2.040	-1.866	-0.001	-0.010	-0.164	0.000
35	A	40	ALA	0	0.045	0.036	5.531	0.682	0.682	0.000	0.000	0.000	0.000
36	A	41	ALA	0	0.004	0.000	7.342	-0.245	-0.245	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.008	-0.002	9.394	-0.065	-0.065	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.703	-0.809	10.107	0.198	0.198	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.035	-0.043	12.074	-0.070	-0.070	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.878	0.936	14.397	-0.206	-0.206	0.000	0.000	0.000	0.000
41	A	46	THR	0	0.014	-0.016	12.045	-0.028	-0.028	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.019	0.006	14.452	-0.039	-0.039	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.007	0.012	8.923	-0.038	-0.038	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.948	0.974	7.933	0.338	0.338	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.010	0.000	5.432	-0.056	-0.056	0.000	0.000	0.000	0.000
46	A	51	ALA	0	0.003	0.002	2.735	-2.396	0.273	2.271	-1.435	-3.505	0.011
47	A	52	VAL	0	-0.011	-0.012	2.717	-5.990	-3.401	0.700	-1.252	-2.037	-0.010
48	A	53	LYS	1	0.850	0.907	2.361	-8.130	-4.294	3.517	-2.275	-5.078	0.018
49	A	54	LYS	1	0.893	0.968	3.965	-2.826	-2.444	0.011	-0.091	-0.302	0.001
50	A	55	LEU	0	-0.001	-0.002	7.275	0.231	0.231	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.007	-0.001	9.582	-0.226	-0.226	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.915	0.946	12.649	-0.693	-0.693	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.064	0.047	12.459	-0.049	-0.049	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.047	0.002	14.076	-0.065	-0.065	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.055	-0.016	17.123	-0.125	-0.125	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.005	-0.031	19.659	-0.058	-0.058	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.089	0.039	19.810	0.034	0.034	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.008	0.010	17.885	0.009	0.009	0.000	0.000	0.000	0.000
59	A	64	HIS	0	0.011	0.020	15.549	-0.019	-0.019	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.058	0.040	14.902	0.069	0.069	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.836	0.930	15.354	-0.186	-0.186	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.905	0.954	9.179	-1.250	-1.250	0.000	0.000	0.000	0.000
63	A	68	THR	0	0.005	0.003	10.694	0.082	0.082	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.031	0.022	10.456	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.782	0.855	11.105	-0.295	-0.295	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.839	-0.897	4.974	1.728	1.871	-0.001	-0.006	-0.137	0.000
67	A	72	LEU	0	-0.004	0.000	6.773	-0.213	-0.213	0.000	0.000	0.000	0.000
68	A	73	ARG	1	0.864	0.920	8.361	-0.201	-0.201	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.024	-0.006	7.925	-0.054	-0.054	0.000	0.000	0.000	0.000
70	A	75	LEU	0	0.005	-0.006	2.510	-2.166	-0.674	1.058	-0.679	-1.872	-0.002
71	A	76	LYS	1	0.781	0.864	5.929	-0.186	-0.186	0.000	0.000	0.000	0.000
72	A	77	HIS	0	-0.064	-0.024	8.927	-0.035	-0.035	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.060	-0.002	7.577	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.954	0.963	9.047	0.078	0.078	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.089	0.042	10.947	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.825	-0.896	11.203	-0.575	-0.575	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.011	-0.008	10.544	-0.009	-0.009	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.039	-0.016	7.849	-0.091	-0.091	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.046	-0.015	2.919	-1.932	-0.192	0.666	-0.479	-1.928	0.001
80	A	85	GLY	0	0.085	0.044	5.500	-0.143	-0.143	0.000	0.000	0.000	0.000
81	A	86	LEU	0	-0.075	-0.019	2.893	-0.874	0.092	0.189	-0.340	-0.816	0.002
82	A	87	LEU	0	-0.009	-0.008	4.928	-0.395	-0.260	-0.001	-0.003	-0.131	0.000
83	A	88	ASP	-1	-0.845	-0.917	5.559	0.362	0.362	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.022	0.003	5.300	0.391	0.443	-0.001	-0.002	-0.049	0.000
85	A	90	PHE	0	-0.007	-0.001	7.394	-0.151	-0.151	0.000	0.000	0.000	0.000
86	A	91	THR	0	-0.003	-0.022	10.317	0.109	0.109	0.000	0.000	0.000	0.000
87	A	92	PRO	0	0.001	0.000	13.108	-0.054	-0.054	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.049	-0.003	15.837	-0.053	-0.053	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.955	0.964	18.079	-0.288	-0.288	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.008	0.002	20.746	-0.028	-0.028	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.068	0.032	19.726	0.038	0.038	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.907	-0.979	21.059	0.283	0.283	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.927	-0.951	21.090	0.345	0.345	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.114	-0.037	13.147	0.050	0.050	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.010	-0.030	16.876	-0.020	-0.020	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.924	-0.949	12.534	0.964	0.964	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.011	-0.006	7.787	-0.105	-0.105	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.007	0.005	6.803	0.314	0.314	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.023	0.008	2.480	-2.399	-0.449	1.278	-1.169	-2.060	0.011
100	A	105	VAL	0	0.009	0.016	2.389	-6.020	-3.957	2.317	-1.600	-2.780	-0.015
101	A	106	THR	0	0.015	-0.003	2.219	-3.670	0.496	4.945	-2.196	-6.915	0.007
102	A	107	HIS	0	0.097	0.033	4.075	-0.688	0.116	0.004	-0.338	-0.470	-0.001
103	A	108	LEU	0	-0.054	-0.022	1.754	-14.883	-18.608	15.776	-5.591	-6.460	-0.038
104	A	109	MET	0	-0.021	-0.018	1.731	-6.845	-21.443	29.565	-8.565	-6.402	0.044
105	A	110	GLY	0	0.032	0.018	1.985	-16.337	-15.192	5.071	-2.437	-3.779	-0.046
106	A	111	ALA	0	-0.031	-0.012	3.205	-1.074	0.364	0.111	-0.472	-1.077	-0.001
107	A	112	ASP	-1	-0.820	-0.914	1.990	-6.700	-5.361	3.251	-1.502	-3.088	-0.011
108	A	113	LEU	0	0.056	0.019	3.280	1.506	1.445	0.046	0.196	-0.181	0.000
109	A	114	ASN	0	0.002	-0.001	6.158	0.546	0.546	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.051	-0.015	4.294	0.293	0.388	0.000	-0.013	-0.081	0.000
111	A	116	ILE	0	0.024	0.026	7.437	0.217	0.217	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.039	0.026	9.644	0.172	0.172	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.847	0.926	10.766	0.832	0.832	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.078	-0.044	12.690	0.074	0.074	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.059	-0.027	15.393	0.032	0.032	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.935	0.970	16.261	0.259	0.259	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.037	0.036	13.139	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.031	-0.023	17.654	0.048	0.048	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.744	-0.870	19.504	-0.372	-0.372	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.847	-0.913	21.122	-0.434	-0.434	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.078	0.040	15.640	0.009	0.009	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.037	-0.018	16.351	-0.068	-0.068	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.009	-0.002	17.553	-0.030	-0.030	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.070	0.045	14.730	-0.013	-0.013	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.010	-0.007	11.110	-0.053	-0.053	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.022	-0.030	14.235	-0.036	-0.036	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.019	-0.018	16.491	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.026	0.011	13.243	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.038	-0.006	11.884	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	135	LEU	0	0.001	-0.009	14.163	0.038	0.038	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.796	0.898	16.150	0.487	0.487	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.009	-0.003	13.929	0.031	0.031	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.036	-0.033	14.045	0.030	0.030	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.867	0.935	15.987	0.324	0.324	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.043	0.040	11.942	0.027	0.027	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.024	0.014	10.737	0.040	0.040	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.100	-0.074	14.267	0.062	0.062	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.070	-0.024	17.492	0.046	0.046	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.021	0.014	15.129	0.029	0.029	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.952	-0.976	17.220	-0.100	-0.100	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.064	-0.017	11.857	0.030	0.030	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.049	-0.037	15.359	-0.023	-0.023	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.009	-0.021	8.777	0.133	0.133	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.856	0.904	12.567	0.149	0.149	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.873	-0.928	11.829	0.024	0.024	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.055	0.050	11.481	-0.047	-0.047	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.904	0.948	9.253	0.295	0.295	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.063	0.031	8.613	-0.218	-0.218	0.000	0.000	0.000	0.000
149	A	154	SER	0	0.001	-0.014	5.212	-0.327	-0.327	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.067	-0.030	4.381	-1.156	-1.006	0.000	-0.018	-0.131	0.000
151	A	156	LEU	0	0.011	0.015	6.188	0.302	0.302	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.020	0.007	2.703	-1.482	-0.733	0.319	-0.206	-0.862	0.000
153	A	158	VAL	0	-0.021	-0.007	4.130	1.138	1.293	0.001	-0.023	-0.133	0.000
154	A	159	ASN	0	-0.063	-0.038	5.512	-0.789	-0.789	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.922	-0.983	7.986	-1.318	-1.318	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.920	-0.940	10.816	-0.533	-0.533	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.092	-0.072	10.769	0.057	0.057	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.829	-0.883	11.200	-0.626	-0.626	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.026	-0.015	8.621	-0.206	-0.206	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.855	0.916	5.496	1.139	1.139	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.010	-0.005	7.006	-0.306	-0.306	0.000	0.000	0.000	0.000
162	A	167	LEU	0	0.006	-0.007	2.905	-3.068	-0.540	1.357	-0.716	-3.169	0.004
163	A	168	ASP	-1	-0.889	-0.932	4.272	1.925	2.070	-0.001	-0.012	-0.132	0.000
164	A	169	PHE	0	-0.011	0.005	5.836	0.266	0.266	0.000	0.000	0.000	0.000
165	A	170	GLY	0	0.046	0.031	8.634	0.031	0.031	0.000	0.000	0.000	0.000
166	A	171	LEU	0	-0.084	-0.058	11.364	0.114	0.114	0.000	0.000	0.000	0.000
167	A	172	ALA	0	0.036	0.024	9.995	0.142	0.142	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.862	0.926	11.548	-0.354	-0.354	0.000	0.000	0.000	0.000
169	A	174	HIS	0	-0.034	-0.022	12.190	0.121	0.121	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.079	-0.044	16.190	-0.059	-0.059	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.881	-0.953	19.632	0.113	0.113	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.965	-0.968	21.102	0.154	0.154	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.797	-0.889	15.945	0.420	0.420	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.042	0.011	17.257	-0.064	-0.064	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.036	-0.021	19.367	-0.042	-0.042	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.015	0.014	20.842	0.001	0.001	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.011	-0.003	19.645	-0.018	-0.018	0.000	0.000	0.000	0.000
178	A	183	VAL	0	0.009	0.014	16.238	-0.009	-0.009	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.065	0.017	12.560	-0.008	-0.008	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.109	-0.089	12.702	-0.073	-0.073	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.848	0.891	14.421	0.074	0.074	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.041	-0.004	15.339	-0.022	-0.022	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.041	-0.056	13.228	-0.020	-0.020	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.924	0.980	16.737	0.048	0.048	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.053	0.025	19.209	0.005	0.005	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.015	0.010	22.485	0.023	0.023	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.761	-0.869	24.575	-0.122	-0.122	0.000	0.000	0.000	0.000
188	A	193	ILE	0	0.007	0.002	19.366	0.019	0.019	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.078	-0.009	22.632	0.019	0.019	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.007	-0.016	23.712	0.019	0.019	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.045	-0.011	24.460	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	197	TRP	0	-0.004	-0.015	26.915	0.002	0.002	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.019	-0.022	27.702	0.002	0.002	0.000	0.000	0.000	0.000
194	A	199	HIS	0	0.001	0.010	24.270	0.006	0.006	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.023	0.029	19.083	-0.009	-0.009	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.062	0.034	22.157	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.069	0.009	19.458	-0.009	-0.009	0.000	0.000	0.000	0.000
198	A	203	THR	0	0.018	0.002	19.923	-0.031	-0.031	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.055	-0.026	18.341	-0.012	-0.012	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.692	-0.832	15.999	-0.354	-0.354	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.021	-0.002	18.198	-0.050	-0.050	0.000	0.000	0.000	0.000
202	A	207	TRP	0	-0.006	0.002	20.301	-0.007	-0.007	0.000	0.000	0.000	0.000
203	A	208	SER	0	0.002	-0.009	15.713	0.000	0.000	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.016	0.010	15.876	-0.050	-0.050	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.034	0.018	17.221	-0.022	-0.022	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.075	-0.037	17.306	0.014	0.014	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.008	0.009	12.197	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.016	0.021	15.110	-0.019	-0.019	0.000	0.000	0.000	0.000
209	A	214	ALA	0	-0.004	-0.009	17.474	0.010	0.010	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.837	-0.882	13.618	-0.532	-0.532	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.009	-0.002	12.172	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	217	LEU	0	0.008	0.014	15.942	0.028	0.028	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.086	-0.055	19.331	0.034	0.034	0.000	0.000	0.000	0.000
214	A	219	GLY	0	0.003	0.003	16.666	0.029	0.029	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.862	0.924	17.186	0.300	0.300	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.034	0.027	16.116	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.018	0.020	17.969	0.030	0.030	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.008	-0.019	19.975	0.030	0.030	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.021	0.021	19.703	0.007	0.007	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.006	-0.005	20.813	0.019	0.019	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.036	-0.046	22.052	0.004	0.004	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.853	-0.922	24.151	-0.021	-0.021	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.061	0.023	23.236	-0.027	-0.027	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.015	-0.003	25.661	-0.013	-0.013	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.866	-0.931	26.440	-0.104	-0.104	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.050	0.001	20.455	0.000	0.000	0.000	0.000	0.000	0.000
227	A	232	LEU	0	-0.009	0.004	25.354	-0.013	-0.013	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.941	0.970	27.896	0.048	0.048	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.010	0.003	24.375	-0.006	-0.006	0.000	0.000	0.000	0.000
230	A	235	ILE	0	-0.006	0.006	23.638	-0.008	-0.008	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.019	-0.025	27.108	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.944	0.985	30.291	0.125	0.125	0.000	0.000	0.000	0.000
233	A	238	LEU	0	-0.004	0.006	25.745	0.002	0.002	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.011	-0.020	27.552	0.000	0.000	0.000	0.000	0.000	0.000
235	A	240	GLY	0	-0.003	0.016	30.611	0.005	0.005	0.000	0.000	0.000	0.000
236	A	241	THR	0	0.000	-0.003	33.017	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.010	0.005	33.849	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.048	0.031	35.809	0.005	0.005	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.016	-0.018	38.776	0.002	0.002	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.919	-0.957	37.887	-0.076	-0.076	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.050	0.028	31.774	0.003	0.003	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.029	0.008	35.300	0.004	0.004	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.899	0.953	37.221	0.055	0.055	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.766	0.852	33.155	0.090	0.090	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.044	0.007	32.464	0.001	0.001	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.024	0.004	32.091	0.003	0.003	0.000	0.000	0.000	0.000
247	A	252	SER	0	-0.014	0.004	31.884	0.008	0.008	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.907	-0.964	33.946	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	254	SER	0	0.019	0.008	35.101	-0.005	-0.005	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.024	0.013	32.484	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.932	0.974	34.498	0.015	0.015	0.000	0.000	0.000	0.000
252	A	257	ASN	0	-0.025	-0.016	36.941	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.052	0.029	32.591	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.018	0.019	32.394	-0.005	-0.005	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.056	-0.037	36.302	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.098	-0.044	38.343	0.000	0.000	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.043	-0.014	33.997	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.012	-0.011	38.527	0.001	0.001	0.000	0.000	0.000	0.000
259	A	264	GLN	0	-0.006	-0.006	38.363	-0.007	-0.007	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.014	-0.011	33.870	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.005	0.010	37.017	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.858	0.923	31.482	0.151	0.151	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.028	0.000	31.662	0.003	0.003	0.000	0.000	0.000	0.000
264	A	269	ASN	0	-0.002	-0.005	33.003	-0.013	-0.013	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.099	0.026	26.394	0.001	0.001	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.046	0.028	29.258	-0.012	-0.012	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.053	-0.031	31.547	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.059	-0.012	26.486	0.003	0.003	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.028	-0.013	22.729	-0.011	-0.011	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.023	0.008	27.055	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.045	-0.025	27.748	-0.011	-0.011	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.013	0.008	25.371	-0.009	-0.009	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.026	-0.004	25.959	0.036	0.036	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.034	0.007	27.574	-0.006	-0.006	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.009	0.008	27.988	0.005	0.005	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.057	0.028	23.618	-0.005	-0.005	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.046	-0.024	25.245	-0.005	-0.005	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.822	-0.897	27.490	-0.195	-0.195	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.020	0.009	22.546	0.007	0.007	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.017	-0.017	21.179	0.002	0.002	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.907	-0.948	24.898	-0.165	-0.165	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.870	0.945	27.568	0.199	0.199	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.002	0.019	20.981	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.050	-0.013	21.773	0.007	0.007	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.007	0.015	25.526	0.019	0.019	0.000	0.000	0.000	0.000
286	A	291	LEU	0	-0.005	0.003	27.892	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.851	-0.927	29.407	-0.095	-0.095	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.043	0.017	26.061	-0.005	-0.005	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.807	-0.882	27.730	-0.103	-0.103	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.784	0.870	30.127	0.098	0.098	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.675	0.817	24.080	0.171	0.171	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.008	0.015	24.708	0.007	0.007	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.060	0.010	24.132	-0.018	-0.018	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.077	0.025	20.067	-0.003	-0.003	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.009	-0.001	22.079	-0.007	-0.007	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.011	-0.006	24.300	0.000	0.000	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.017	-0.013	22.880	0.005	0.005	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.017	-0.006	20.187	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.032	0.035	24.005	0.002	0.002	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.115	-0.063	26.095	0.007	0.007	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.028	-0.004	27.106	-0.012	-0.012	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.090	-0.077	21.088	-0.010	-0.010	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.009	-0.002	20.238	-0.022	-0.022	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.023	-0.003	24.541	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.099	-0.053	24.162	0.016	0.016	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.038	-0.034	20.561	-0.018	-0.018	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.100	-0.053	23.483	0.016	0.016	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.809	-0.909	24.476	-0.222	-0.222	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.088	-0.037	24.925	-0.010	-0.010	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.972	-0.975	26.258	-0.175	-0.175	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.895	-0.939	21.136	-0.322	-0.322	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.800	-0.877	20.745	-0.360	-0.360	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.009	0.016	17.766	0.021	0.021	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.027	-0.025	18.782	-0.029	-0.029	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.014	-0.018	15.386	0.000	0.000	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.905	-0.944	17.054	-0.108	-0.108	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.016	-0.026	17.524	-0.012	-0.012	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.004	0.014	12.875	0.023	0.023	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.850	-0.892	17.050	0.045	0.045	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.072	0.019	16.497	0.017	0.017	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.041	-0.045	18.116	0.020	0.020	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.030	-0.020	13.990	0.018	0.018	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.705	-0.838	15.464	0.169	0.169	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.087	-0.016	19.457	0.010	0.010	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.952	0.989	21.029	-0.129	-0.129	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.916	-0.957	22.625	0.175	0.175	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.026	-0.022	21.271	-0.012	-0.012	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.002	-0.007	23.879	0.017	0.017	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.008	-0.016	20.677	0.010	0.010	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.865	-0.940	20.816	0.334	0.334	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.873	-0.925	21.945	0.199	0.199	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.019	-0.015	17.727	0.006	0.006	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.874	0.964	17.203	-0.398	-0.398	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.038	0.008	17.377	0.020	0.020	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.013	0.008	17.559	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.038	-0.038	12.005	0.018	0.018	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.018	-0.002	13.649	0.032	0.032	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.856	-0.926	15.509	0.247	0.247	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.905	-0.935	12.116	0.192	0.192	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.037	-0.013	10.391	0.014	0.014	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.038	-0.015	12.169	-0.015	-0.015	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.051	-0.033	15.014	-0.030	-0.030	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.044	-0.012	8.537	-0.010	-0.010	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.027	-0.013	12.535	-0.005	-0.005	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.069	-0.032	11.090	-0.006	-0.006	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.915	-0.948	10.163	-0.077	-0.077	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(A:361:530)