FMO DATABASE

FMODB ID: P972P

Calculation Name: 3S4Q-A-Xray9

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: 3-[(6-benzoyl-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-n-cyclopropyl-4-methylbenzamide

ligand 3-letter code: NK0

PDB ID: 3S4Q

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	-5739019.422388
FMO2-HF: Nuclear repulsion	5598683.578652
FMO2-HF: Total energy	-140335.843736
FMO2-MP2: Total energy	-140745.904295

3D Structure

Snapshot

Ligand structure

NK0

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.
-97.754	-95.006	129.550	-34.131	-98.176	-0.005

Interactive mode: IFIE and PIEDA for fragment #347(A:361:NK0)

Summations of interaction energy for fragment #347(A:361:NK0)

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.
-97.754	-95.006	129.55	-34.131	-98.176	0.005

Interaction energy analysis for fragmet #347(A:361:NK0)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.006 / q_NPA : 0.059

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	0.834	0.897	16.675	0.687	0.687	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.088	0.057	19.320	0.006	0.006	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.022	0.023	13.151	-0.037	-0.037	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.064	-0.066	14.821	0.103	0.103	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.958	0.994	15.888	0.265	0.265	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.030	-0.001	14.731	-0.037	-0.037	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.988	-0.977	16.206	0.017	0.017	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.044	0.014	13.048	0.025	0.025	0.000	0.000	0.000	0.000
9	A	14	ASN	0	-0.041	-0.023	11.797	-0.003	-0.003	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.987	0.995	15.758	-0.154	-0.154	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.037	-0.017	12.811	-0.101	-0.101	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.010	-0.008	15.848	0.015	0.015	0.000	0.000	0.000	0.000
13	A	18	TRP	0	-0.005	-0.002	6.691	-0.170	-0.170	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.903	-0.969	12.659	-0.472	-0.472	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.029	0.009	9.559	-0.179	-0.179	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.009	-0.013	11.713	0.135	0.135	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.897	-0.970	14.341	-0.472	-0.472	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.906	0.961	12.432	1.301	1.301	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.015	-0.030	9.663	-0.064	-0.064	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.042	0.046	12.903	0.118	0.118	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.039	-0.018	11.903	0.018	0.018	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.049	0.022	9.500	-0.071	-0.071	0.000	0.000	0.000	0.000
23	A	28	SER	0	0.024	0.018	7.977	0.047	0.047	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.048	-0.013	7.565	0.107	0.107	0.000	0.000	0.000	0.000
25	A	30	VAL	0	0.010	0.018	2.960	-3.374	-0.905	0.826	-0.952	-2.342	0.011
26	A	31	GLY	0	0.002	0.016	2.287	-0.712	-0.682	6.377	-2.804	-3.603	0.014
27	A	32	SER	0	-0.097	-0.061	1.933	3.644	-6.517	9.347	4.763	-3.949	0.010
28	A	33	GLY	0	0.051	0.034	2.295	4.161	-3.365	5.169	4.197	-1.840	-0.031
29	A	34	ALA	0	-0.044	-0.034	4.345	-1.551	-1.391	0.000	-0.039	-0.122	0.000
30	A	35	TYR	0	0.008	-0.017	6.492	-0.239	-0.239	0.000	0.000	0.000	0.000
31	A	36	GLY	0	0.047	0.016	5.377	-0.581	-0.493	-0.001	-0.005	-0.083	0.000
32	A	37	SER	0	-0.028	-0.046	5.720	-0.683	-0.683	0.000	0.000	0.000	0.000
33	A	38	VAL	0	-0.012	-0.013	2.467	-3.739	-1.381	2.918	-1.301	-3.975	0.013
34	A	39	CYS	0	-0.034	0.009	5.431	0.162	0.162	0.000	0.000	0.000	0.000
35	A	40	ALA	0	-0.002	-0.007	4.980	-0.397	-0.397	0.000	0.000	0.000	0.000
36	A	41	ALA	0	-0.004	-0.017	6.393	-0.045	-0.045	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.054	-0.020	8.764	-0.052	-0.052	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.822	-0.930	10.865	-1.013	-1.013	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.065	-0.035	12.699	0.137	0.137	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.885	0.955	14.544	0.850	0.850	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.007	-0.021	12.809	0.055	0.055	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.006	0.020	15.061	0.082	0.082	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.033	0.020	10.049	0.100	0.100	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.968	0.975	6.247	0.002	0.002	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.028	0.037	6.048	0.576	0.576	0.000	0.000	0.000	0.000
46	A	51	ALA	0	-0.006	0.003	2.276	-0.708	0.688	1.711	-0.847	-2.260	0.001
47	A	52	VAL	0	0.028	0.013	3.255	-3.809	-2.487	0.123	-0.549	-0.897	-0.004
48	A	53	LYS	1	0.878	0.936	2.322	-2.244	0.415	5.062	-2.013	-5.709	0.014
49	A	54	LYS	1	0.921	0.985	3.768	-0.824	-0.633	0.006	0.030	-0.228	0.000
50	A	55	LEU	0	0.003	-0.001	5.053	0.821	0.821	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.011	0.004	8.078	0.094	0.094	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.917	0.915	11.490	-0.096	-0.096	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.048	0.032	10.776	0.068	0.068	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.050	0.029	12.414	-0.029	-0.029	0.000	0.000	0.000	0.000
55	A	60	GLN	0	0.028	0.029	15.763	0.123	0.123	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.018	0.006	16.169	0.064	0.064	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.082	0.037	16.405	-0.070	-0.070	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.015	0.013	12.123	-0.073	-0.073	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.111	-0.050	11.648	-0.028	-0.028	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.068	0.041	11.115	-0.221	-0.221	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.852	0.951	10.771	0.364	0.364	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.820	0.909	6.094	0.166	0.166	0.000	0.000	0.000	0.000
63	A	68	THR	0	0.007	-0.006	6.341	-0.536	-0.536	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.010	0.018	7.357	-0.479	-0.479	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.920	0.956	5.441	0.968	0.968	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.823	-0.886	2.120	-20.609	-19.007	8.633	-3.796	-6.440	-0.042
67	A	72	LEU	0	0.020	0.007	3.100	-2.540	-1.447	0.105	-0.487	-0.712	-0.007
68	A	73	ARG	1	0.882	0.947	5.821	1.479	1.479	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.033	-0.030	2.578	-0.732	0.200	0.479	-0.267	-1.145	-0.002
70	A	75	LEU	0	0.003	-0.002	2.135	-2.650	-0.313	3.760	-1.295	-4.803	0.004
71	A	76	LYS	1	0.841	0.941	4.800	2.079	2.137	-0.001	-0.009	-0.048	0.000
72	A	77	HIS	0	-0.046	-0.017	7.485	0.175	0.175	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.057	0.003	5.614	0.257	0.257	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.952	0.955	7.693	0.525	0.525	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.099	0.046	9.666	0.182	0.182	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.824	-0.914	10.335	0.651	0.651	0.000	0.000	0.000	0.000
77	A	82	ASN	0	0.011	0.015	10.027	-0.057	-0.057	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.038	-0.011	5.659	0.642	0.642	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.089	-0.026	2.300	-4.994	-3.105	5.725	-1.809	-5.804	0.019
80	A	85	GLY	0	0.069	0.033	5.332	-0.294	-0.294	0.000	0.000	0.000	0.000
81	A	86	LEU	0	-0.050	-0.031	4.883	-1.064	-1.064	0.000	0.000	0.000	0.000
82	A	87	LEU	0	-0.025	-0.009	6.456	0.625	0.625	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.851	-0.918	7.112	-1.289	-1.289	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.005	0.006	6.741	-0.947	-0.947	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.027	-0.006	7.991	0.480	0.480	0.000	0.000	0.000	0.000
86	A	91	THR	0	0.030	-0.009	10.410	-0.081	-0.081	0.000	0.000	0.000	0.000
87	A	92	PRO	0	0.002	0.004	13.069	0.032	0.032	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.014	0.024	15.816	0.083	0.083	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.947	0.969	18.141	0.440	0.440	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.048	-0.022	21.009	0.017	0.017	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.080	0.045	19.638	-0.052	-0.052	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.941	-1.003	20.339	-0.419	-0.419	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.920	-0.951	20.959	-0.492	-0.492	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.068	-0.024	12.598	-0.020	-0.020	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.026	-0.045	16.092	0.023	0.023	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.930	-0.955	12.523	-0.632	-0.632	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.000	-0.015	7.885	-0.043	-0.043	0.000	0.000	0.000	0.000
98	A	103	TYR	0	-0.004	0.014	6.646	0.194	0.194	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.018	0.010	2.354	-1.449	-0.174	0.852	-0.423	-1.705	-0.002
100	A	105	VAL	0	0.000	-0.001	2.571	-4.225	-2.367	0.931	-1.127	-1.662	-0.017
101	A	106	THR	0	0.046	0.019	2.378	-10.169	-5.955	3.959	-2.323	-5.851	-0.020
102	A	107	HIS	0	0.064	0.031	3.805	0.859	1.337	0.000	-0.020	-0.458	0.000
103	A	108	LEU	0	-0.071	-0.041	2.184	-8.238	-5.474	6.945	-3.217	-6.493	0.002
104	A	109	MET	0	-0.012	-0.012	1.628	-2.230	-17.351	26.628	-7.642	-3.865	0.033
105	A	110	GLY	0	0.044	0.012	2.693	-1.802	-0.828	2.011	-0.234	-2.750	-0.009
106	A	111	ALA	0	-0.037	-0.023	2.596	-4.416	-2.665	5.758	-2.931	-4.579	-0.002
107	A	112	ASP	-1	-0.839	-0.921	3.481	-0.477	-0.485	0.098	1.614	-1.703	-0.002
108	A	113	LEU	0	0.036	0.003	4.670	-0.211	-0.070	0.000	-0.012	-0.129	0.000
109	A	114	ASN	0	-0.022	-0.014	7.110	0.116	0.116	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.054	-0.031	3.739	-1.108	-0.713	0.004	-0.069	-0.330	0.000
111	A	116	ILE	0	0.031	0.037	7.338	-0.045	-0.045	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.031	0.018	10.178	0.025	0.025	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.845	0.890	7.332	-0.193	-0.193	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.009	0.031	12.699	-0.045	-0.045	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.035	-0.024	13.715	-0.020	-0.020	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.813	0.891	16.734	-0.361	-0.361	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.054	0.027	14.495	-0.012	-0.012	0.000	0.000	0.000	0.000
118	A	123	THR	0	0.009	0.018	18.856	-0.020	-0.020	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.764	-0.876	20.552	0.458	0.458	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.806	-0.903	22.149	0.456	0.456	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.027	0.017	13.832	-0.036	-0.036	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.030	-0.024	16.976	0.087	0.087	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.058	-0.018	18.210	0.070	0.070	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.072	0.038	15.115	0.036	0.036	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.037	0.000	11.880	0.117	0.117	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.012	-0.025	14.964	0.135	0.135	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.001	0.009	17.227	0.082	0.082	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.026	-0.013	12.823	0.044	0.044	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.043	-0.017	12.663	0.140	0.140	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.004	-0.011	12.833	0.066	0.066	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.868	0.940	15.065	-0.695	-0.695	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.010	0.000	11.277	-0.082	-0.082	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.048	-0.034	10.068	-0.029	-0.029	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.875	0.964	11.543	-0.490	-0.490	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.081	0.049	9.001	-0.135	-0.135	0.000	0.000	0.000	0.000
136	A	141	ILE	0	-0.034	-0.016	6.675	-0.114	-0.114	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.039	-0.038	9.320	-0.254	-0.254	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.052	-0.002	12.168	-0.091	-0.091	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.002	0.002	10.220	-0.069	-0.069	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.951	-0.966	11.351	-0.183	-0.183	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.031	-0.011	5.809	-0.142	-0.142	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.009	-0.001	9.248	0.204	0.204	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.056	-0.039	6.408	-1.436	-1.436	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.820	0.886	7.703	-0.568	-0.568	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.875	-0.930	9.528	1.271	1.271	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.033	0.044	9.257	0.499	0.499	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.929	0.958	9.007	-3.017	-3.017	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.008	-0.007	9.598	0.433	0.433	0.000	0.000	0.000	0.000
149	A	154	SER	0	0.042	0.025	6.148	0.092	0.092	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.053	-0.027	5.187	-0.245	0.016	-0.001	-0.016	-0.245	0.000
151	A	156	LEU	0	0.015	0.027	6.670	0.901	0.901	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.008	0.007	3.665	-1.824	-0.902	0.039	-0.239	-0.722	0.001
153	A	158	VAL	0	0.032	-0.004	5.002	-0.199	-0.045	-0.001	-0.007	-0.147	0.000
154	A	159	ASN	0	-0.022	-0.010	6.144	0.576	0.576	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.942	-0.973	7.553	0.838	0.838	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.898	-0.948	11.089	0.513	0.513	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.113	-0.047	11.371	-0.083	-0.083	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.842	-0.907	10.246	0.964	0.964	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.072	-0.038	8.501	0.381	0.381	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.867	0.919	5.272	-1.426	-1.426	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.024	-0.003	6.213	0.333	0.333	0.000	0.000	0.000	0.000
162	A	167	LEU	0	0.006	-0.007	2.186	-5.103	-0.996	7.330	-2.475	-8.961	0.011
163	A	168	ASP	-1	-0.878	-0.955	1.699	-1.599	-8.373	19.248	-6.700	-5.775	0.032
164	A	169	PHE	0	0.019	0.013	2.438	-7.659	-6.014	2.046	0.596	-4.287	-0.010
165	A	170	GLY	0	0.081	0.032	2.534	-5.875	-4.223	1.140	-1.065	-1.726	-0.016
166	A	171	LEU	0	-0.027	-0.007	2.285	-1.570	-0.432	2.325	-0.654	-2.808	0.004
167	A	172	ALA	0	-0.029	-0.021	4.984	0.075	0.100	-0.001	-0.004	-0.020	0.000
168	A	173	ARG	1	0.933	0.946	7.136	0.068	0.068	0.000	0.000	0.000	0.000
169	A	174	HIS	0	-0.011	0.001	11.379	-0.018	-0.018	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.024	0.007	11.848	-0.027	-0.027	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.735	-0.877	14.822	0.551	0.551	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.817	-0.838	17.535	0.661	0.661	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.753	-0.857	19.546	0.393	0.393	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.047	-0.026	23.262	-0.016	-0.016	0.000	0.000	0.000	0.000
175	A	180	THR	0	0.006	0.001	18.165	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	181	GLY	0	-0.046	-0.021	21.409	-0.025	-0.025	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.020	-0.026	19.805	-0.037	-0.037	0.000	0.000	0.000	0.000
178	A	183	VAL	0	0.015	-0.001	17.660	0.052	0.052	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.099	0.096	17.518	-0.027	-0.027	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.113	-0.063	14.429	0.081	0.081	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.708	0.778	16.369	-0.507	-0.507	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.020	-0.010	15.031	-0.012	-0.012	0.000	0.000	0.000	0.000
183	A	188	TYR	0	0.018	0.003	13.664	-0.008	-0.008	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.793	0.879	12.383	-0.856	-0.856	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.013	0.026	17.068	-0.054	-0.054	0.000	0.000	0.000	0.000
186	A	191	PRO	0	-0.009	-0.016	18.868	-0.033	-0.033	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.862	-0.933	19.629	0.415	0.415	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.056	-0.023	16.043	-0.034	-0.034	0.000	0.000	0.000	0.000
189	A	194	MET	0	0.018	0.032	19.347	-0.020	-0.020	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.009	0.007	21.036	-0.037	-0.037	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.062	-0.055	23.158	-0.036	-0.036	0.000	0.000	0.000	0.000
192	A	197	TRP	0	-0.074	-0.026	19.732	-0.053	-0.053	0.000	0.000	0.000	0.000
193	A	198	MET	0	0.022	0.023	19.457	-0.048	-0.048	0.000	0.000	0.000	0.000
194	A	199	HIS	0	-0.011	-0.035	14.658	0.063	0.063	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.009	-0.006	16.156	-0.048	-0.048	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.071	0.034	17.668	0.062	0.062	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.089	0.039	13.696	0.006	0.006	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.035	-0.009	14.619	0.110	0.110	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.006	-0.006	13.179	0.033	0.033	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.741	-0.875	10.978	1.177	1.177	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.026	-0.008	13.777	0.087	0.087	0.000	0.000	0.000	0.000
202	A	207	TRP	0	-0.007	0.007	17.099	-0.046	-0.046	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.024	-0.034	14.236	0.004	0.004	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.000	-0.001	14.681	0.037	0.037	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.053	0.022	16.883	-0.029	-0.029	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.034	-0.025	18.313	-0.060	-0.060	0.000	0.000	0.000	0.000
207	A	212	ILE	0	-0.022	0.008	13.151	-0.030	-0.030	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.018	0.030	16.120	-0.055	-0.055	0.000	0.000	0.000	0.000
209	A	214	ALA	0	-0.008	-0.005	18.558	-0.063	-0.063	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.931	-0.969	14.743	0.694	0.694	0.000	0.000	0.000	0.000
211	A	216	LEU	0	0.010	-0.001	13.141	-0.056	-0.056	0.000	0.000	0.000	0.000
212	A	217	LEU	0	0.001	0.007	16.960	-0.061	-0.061	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.107	-0.050	19.769	-0.058	-0.058	0.000	0.000	0.000	0.000
214	A	219	GLY	0	0.068	0.051	17.320	-0.023	-0.023	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.896	0.929	18.344	-0.380	-0.380	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.009	0.025	16.589	0.000	0.000	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.017	0.013	19.024	-0.041	-0.041	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.037	-0.007	21.017	-0.046	-0.046	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.012	0.010	19.643	0.048	0.048	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.006	0.015	21.044	-0.030	-0.030	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.036	-0.035	21.915	0.050	0.050	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.852	-0.913	23.264	0.357	0.357	0.000	0.000	0.000	0.000
223	A	228	HIS	0	-0.012	-0.041	20.175	0.024	0.024	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.025	-0.009	24.669	0.001	0.001	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.855	-0.934	26.751	0.364	0.364	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.021	0.013	21.821	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	232	LEU	0	0.010	0.011	25.159	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.926	0.974	27.056	-0.255	-0.255	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.030	-0.019	24.710	-0.019	-0.019	0.000	0.000	0.000	0.000
230	A	235	ILE	0	-0.001	-0.011	22.577	-0.006	-0.006	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.013	-0.016	27.037	-0.009	-0.009	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.872	0.955	30.180	-0.299	-0.299	0.000	0.000	0.000	0.000
233	A	238	LEU	0	0.016	0.008	26.823	-0.014	-0.014	0.000	0.000	0.000	0.000
234	A	239	VAL	0	0.011	-0.010	26.568	-0.014	-0.014	0.000	0.000	0.000	0.000
235	A	240	GLY	0	-0.021	0.011	30.021	-0.016	-0.016	0.000	0.000	0.000	0.000
236	A	241	THR	0	0.000	-0.008	31.705	0.010	0.010	0.000	0.000	0.000	0.000
237	A	242	PRO	0	-0.003	-0.006	30.486	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.056	0.032	32.771	-0.013	-0.013	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.013	-0.003	35.374	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.928	-0.967	34.328	0.154	0.154	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.039	0.009	28.470	-0.006	-0.006	0.000	0.000	0.000	0.000
242	A	247	LEU	0	-0.009	-0.005	32.284	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.888	0.949	34.639	-0.117	-0.117	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.867	0.929	29.099	-0.198	-0.198	0.000	0.000	0.000	0.000
245	A	250	ILE	0	0.014	0.015	29.392	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.002	0.009	28.385	-0.015	-0.015	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.033	0.012	27.937	-0.017	-0.017	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.910	-0.944	30.062	0.134	0.134	0.000	0.000	0.000	0.000
249	A	254	SER	0	0.070	0.039	29.435	0.004	0.004	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.027	0.010	28.475	0.009	0.009	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.835	0.902	30.360	-0.135	-0.135	0.000	0.000	0.000	0.000
252	A	257	ASN	0	-0.043	-0.050	33.696	0.001	0.001	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.014	0.028	29.705	-0.006	-0.006	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.006	0.005	29.902	0.003	0.003	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.058	-0.029	33.962	-0.007	-0.007	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.083	-0.032	35.651	-0.008	-0.008	0.000	0.000	0.000	0.000
257	A	262	LEU	0	0.001	0.011	32.709	0.000	0.000	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.040	-0.032	36.671	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	264	GLN	0	-0.004	-0.003	37.292	0.014	0.014	0.000	0.000	0.000	0.000
260	A	265	MET	0	0.032	0.013	34.766	-0.008	-0.008	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.011	0.015	36.230	0.003	0.003	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.852	0.888	31.888	-0.256	-0.256	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.033	-0.005	32.743	-0.010	-0.010	0.000	0.000	0.000	0.000
264	A	269	ASN	0	-0.035	-0.018	33.649	0.019	0.019	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.122	0.052	27.149	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.055	0.037	30.220	0.010	0.010	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.046	-0.034	31.883	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.013	0.002	26.968	-0.007	-0.007	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.063	-0.028	23.358	0.012	0.012	0.000	0.000	0.000	0.000
270	A	275	ILE	0	-0.002	0.000	28.121	-0.010	-0.010	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.037	-0.020	28.394	0.011	0.011	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.012	0.002	26.374	0.001	0.001	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.037	0.016	26.907	-0.035	-0.035	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.045	0.015	28.756	0.016	0.016	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.006	0.000	28.724	0.001	0.001	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.025	0.006	24.630	0.022	0.022	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.048	-0.033	26.080	0.024	0.024	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.793	-0.868	28.609	0.301	0.301	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.009	0.012	22.228	0.000	0.000	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.040	0.003	22.099	0.015	0.015	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.854	-0.880	25.494	0.282	0.282	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.823	0.884	26.060	-0.308	-0.308	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.033	-0.008	19.400	0.010	0.010	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.038	-0.017	22.043	0.017	0.017	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.002	0.007	24.140	-0.031	-0.031	0.000	0.000	0.000	0.000
286	A	291	LEU	0	-0.007	-0.024	24.297	0.017	0.017	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.826	-0.910	24.908	0.222	0.222	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.072	0.027	21.645	0.011	0.011	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.945	-0.973	22.792	0.202	0.202	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.838	0.930	25.388	-0.209	-0.209	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.817	0.927	19.763	-0.458	-0.458	0.000	0.000	0.000	0.000
292	A	297	ILE	0	0.000	0.011	21.516	-0.010	-0.010	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.032	-0.002	19.102	0.047	0.047	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.068	0.024	15.373	0.005	0.005	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.012	0.007	17.387	0.008	0.008	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.020	-0.016	19.608	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.016	-0.016	20.023	-0.019	-0.019	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.024	0.001	17.916	0.018	0.018	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.036	0.026	21.870	-0.011	-0.011	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.073	-0.028	24.871	-0.019	-0.019	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.021	-0.005	26.671	0.010	0.010	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.088	-0.065	21.896	0.009	0.009	0.000	0.000	0.000	0.000
303	A	308	PHE	0	-0.021	-0.008	20.780	0.030	0.030	0.000	0.000	0.000	0.000
304	A	309	ALA	0	0.005	0.000	24.985	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.034	-0.013	25.562	-0.032	-0.032	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.049	-0.053	20.390	0.020	0.020	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.095	-0.034	22.548	-0.023	-0.023	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.855	-0.935	23.940	0.218	0.218	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.090	-0.053	23.663	0.011	0.011	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.937	-0.953	24.117	0.134	0.134	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.913	-0.938	21.412	0.205	0.205	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.837	-0.936	18.822	0.512	0.512	0.000	0.000	0.000	0.000
313	A	318	PRO	0	-0.034	-0.012	15.436	-0.027	-0.027	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.035	-0.033	15.723	0.078	0.078	0.000	0.000	0.000	0.000
315	A	320	ALA	0	0.022	-0.006	12.033	-0.027	-0.027	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.931	-0.958	13.922	-0.180	-0.180	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.021	-0.023	13.767	-0.074	-0.074	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.049	0.031	7.873	-0.185	-0.185	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.885	-0.951	12.749	-0.453	-0.453	0.000	0.000	0.000	0.000
320	A	325	GLN	0	-0.033	-0.020	11.926	-0.115	-0.115	0.000	0.000	0.000	0.000
321	A	326	SER	0	0.014	-0.001	12.983	0.024	0.024	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.067	-0.047	8.417	0.059	0.059	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.834	-0.922	9.731	-0.823	-0.823	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.035	-0.010	13.761	0.046	0.046	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.920	0.985	16.592	0.500	0.500	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.913	-0.975	16.351	-0.358	-0.358	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.046	-0.008	16.906	0.036	0.036	0.000	0.000	0.000	0.000
328	A	333	LEU	0	-0.006	-0.017	19.278	0.011	0.011	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.033	-0.028	17.569	-0.052	-0.052	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.892	-0.947	17.904	-0.482	-0.482	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.810	-0.904	19.545	-0.424	-0.424	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.011	-0.014	13.910	-0.097	-0.097	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.921	0.973	14.729	0.476	0.476	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.056	0.011	15.828	-0.079	-0.079	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.003	0.024	14.429	-0.026	-0.026	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.046	-0.039	10.506	-0.160	-0.160	0.000	0.000	0.000	0.000
337	A	342	TYR	0	-0.019	-0.010	12.783	-0.134	-0.134	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.831	-0.917	15.822	-0.802	-0.802	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.959	-0.968	11.395	-1.160	-1.160	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.044	-0.028	10.842	-0.153	-0.153	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.047	-0.022	13.053	0.038	0.038	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.053	-0.046	15.897	0.017	0.017	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.047	-0.018	10.595	0.013	0.013	0.000	0.000	0.000	0.000
344	A	349	VAL	0	0.003	0.006	14.384	0.071	0.071	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.082	-0.044	13.126	-0.060	-0.060	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.952	-0.956	11.869	-0.643	-0.643	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(A:361:NK0)