FMO DATABASE

FMODB ID: XMQZX

Calculation Name: 3MVM-B-Xray12

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: 4-{[5-(isoxazol-3-ylcarbamoyl)-2-methylphenyl]amino}-5-methyl-n-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

ligand 3-letter code: 39P

PDB ID: 3MVM

Chain ID: B

ChEMBL ID: CHEMBL260

UniProt ID: Q16539

Base Structure: X-ray

Registration Date: 2017-08-22

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
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	-5785322.170608
FMO2-HF: Nuclear repulsion	5644914.640491
FMO2-HF: Total energy	-140407.530118
FMO2-MP2: Total energy	-140817.427472

3D Structure

Snapshot

Ligand structure

39P

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.
-116.063	-96.885	109.713	-41.161	-87.728	0.025

Interactive mode: IFIE and PIEDA for fragment #347(B:361:39P)

Summations of interaction energy for fragment #347(B:361:39P)

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.
-116.063	-96.885	109.713	-41.161	-87.728	-0.025

Interaction energy analysis for fragmet #347(B:361:39P)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.022 / q_NPA : -0.012

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	B	6	PRO	1	0.864	0.914	15.648	0.499	0.499	0.000	0.000	0.000	0.000
2	B	7	THR	0	0.085	0.048	18.662	-0.036	-0.036	0.000	0.000	0.000	0.000
3	B	8	PHE	0	0.018	0.022	13.060	0.013	0.013	0.000	0.000	0.000	0.000
4	B	9	TYR	0	-0.025	-0.021	14.000	0.065	0.065	0.000	0.000	0.000	0.000
5	B	10	ARG	1	0.971	0.978	15.860	0.430	0.430	0.000	0.000	0.000	0.000
6	B	11	GLN	0	0.033	0.010	14.546	0.041	0.041	0.000	0.000	0.000	0.000
7	B	12	GLU	-1	-0.951	-0.973	16.139	-0.398	-0.398	0.000	0.000	0.000	0.000
8	B	13	LEU	0	0.013	0.013	12.237	0.057	0.057	0.000	0.000	0.000	0.000
9	B	14	ASN	0	0.015	0.006	12.394	-0.029	-0.029	0.000	0.000	0.000	0.000
10	B	15	LYS	1	0.975	0.973	15.994	0.324	0.324	0.000	0.000	0.000	0.000
11	B	16	THR	0	-0.057	-0.023	12.589	-0.076	-0.076	0.000	0.000	0.000	0.000
12	B	17	ILE	0	0.012	0.007	15.217	0.041	0.041	0.000	0.000	0.000	0.000
13	B	18	TRP	0	0.035	0.006	6.562	-0.154	-0.154	0.000	0.000	0.000	0.000
14	B	19	GLU	-1	-0.932	-0.980	12.536	-0.521	-0.521	0.000	0.000	0.000	0.000
15	B	20	VAL	0	0.008	0.005	9.595	-0.187	-0.187	0.000	0.000	0.000	0.000
16	B	21	PRO	0	-0.017	-0.003	11.302	0.158	0.158	0.000	0.000	0.000	0.000
17	B	22	GLU	-1	-0.881	-0.962	13.737	-0.201	-0.201	0.000	0.000	0.000	0.000
18	B	23	ARG	1	0.771	0.869	12.255	0.435	0.435	0.000	0.000	0.000	0.000
19	B	24	TYR	0	-0.059	-0.048	9.555	0.099	0.099	0.000	0.000	0.000	0.000
20	B	25	GLN	0	0.022	0.024	12.289	-0.006	-0.006	0.000	0.000	0.000	0.000
21	B	26	ASN	0	-0.033	-0.033	12.476	0.149	0.149	0.000	0.000	0.000	0.000
22	B	27	LEU	0	0.022	0.019	9.099	0.147	0.147	0.000	0.000	0.000	0.000
23	B	28	SER	0	0.016	0.005	7.999	-0.127	-0.127	0.000	0.000	0.000	0.000
24	B	29	PRO	0	-0.049	-0.031	7.719	0.303	0.303	0.000	0.000	0.000	0.000
25	B	30	VAL	0	-0.015	0.006	3.098	-1.311	-0.092	0.095	-0.259	-1.054	0.001
26	B	31	GLY	0	0.018	0.002	5.937	-0.525	-0.525	0.000	0.000	0.000	0.000
27	B	32	SER	0	-0.026	-0.035	5.349	0.285	0.285	0.000	0.000	0.000	0.000
28	B	33	GLY	0	0.021	0.006	5.899	0.159	0.159	0.000	0.000	0.000	0.000
29	B	34	ALA	0	-0.003	0.001	6.660	-0.230	-0.230	0.000	0.000	0.000	0.000
30	B	35	TYR	0	0.014	0.010	2.389	-4.003	-2.522	1.402	-0.779	-2.104	-0.012
31	B	36	GLY	0	0.059	0.020	7.372	-0.452	-0.452	0.000	0.000	0.000	0.000
32	B	37	SER	0	-0.096	-0.023	6.843	0.379	0.379	0.000	0.000	0.000	0.000
33	B	38	VAL	0	0.052	0.031	2.197	-3.116	-1.691	3.516	-1.440	-3.500	0.009
34	B	39	CYS	0	-0.035	0.001	5.351	0.145	0.145	0.000	0.000	0.000	0.000
35	B	40	ALA	0	0.027	0.028	4.365	-0.299	-0.141	-0.001	-0.014	-0.143	0.000
36	B	41	ALA	0	-0.002	-0.010	6.306	-0.584	-0.584	0.000	0.000	0.000	0.000
37	B	42	PHE	0	-0.006	0.008	9.141	0.420	0.420	0.000	0.000	0.000	0.000
38	B	43	ASP	-1	-0.747	-0.844	10.321	-0.370	-0.370	0.000	0.000	0.000	0.000
39	B	44	THR	0	0.016	-0.012	12.195	0.131	0.131	0.000	0.000	0.000	0.000
40	B	45	LYS	1	0.898	0.964	14.987	0.088	0.088	0.000	0.000	0.000	0.000
41	B	46	THR	0	-0.025	-0.025	12.512	0.077	0.077	0.000	0.000	0.000	0.000
42	B	47	GLY	0	0.009	0.024	14.827	0.064	0.064	0.000	0.000	0.000	0.000
43	B	48	LEU	0	0.018	0.018	9.904	0.155	0.155	0.000	0.000	0.000	0.000
44	B	49	ARG	1	0.952	0.972	5.239	-2.417	-2.417	0.000	0.000	0.000	0.000
45	B	50	VAL	0	0.016	0.003	5.483	0.489	0.489	0.000	0.000	0.000	0.000
46	B	51	ALA	0	-0.018	-0.007	2.390	0.104	1.540	2.425	-1.039	-2.823	0.004
47	B	52	VAL	0	0.013	0.001	2.818	-5.214	-3.632	0.682	-0.763	-1.501	-0.009
48	B	53	LYS	1	0.824	0.900	2.268	4.006	7.922	7.818	-3.621	-8.113	0.034
49	B	54	LYS	1	0.862	0.960	3.589	0.091	0.238	0.010	0.115	-0.271	0.000
50	B	55	LEU	0	0.018	-0.005	5.133	0.589	0.589	0.000	0.000	0.000	0.000
51	B	56	SER	0	-0.023	-0.021	8.045	0.501	0.501	0.000	0.000	0.000	0.000
52	B	57	ARG	1	0.881	0.928	11.497	0.755	0.755	0.000	0.000	0.000	0.000
53	B	58	PRO	0	0.035	0.028	10.601	0.039	0.039	0.000	0.000	0.000	0.000
54	B	59	PHE	0	0.097	0.028	11.999	-0.005	-0.005	0.000	0.000	0.000	0.000
55	B	60	GLN	0	0.018	0.014	14.945	0.181	0.181	0.000	0.000	0.000	0.000
56	B	61	SER	0	0.030	0.017	14.598	0.083	0.083	0.000	0.000	0.000	0.000
57	B	62	ILE	0	0.076	0.039	14.933	-0.130	-0.130	0.000	0.000	0.000	0.000
58	B	63	ILE	0	0.003	0.012	11.631	-0.126	-0.126	0.000	0.000	0.000	0.000
59	B	64	HIS	0	-0.104	-0.060	10.427	-0.222	-0.222	0.000	0.000	0.000	0.000
60	B	65	ALA	0	0.034	0.012	10.165	-0.349	-0.349	0.000	0.000	0.000	0.000
61	B	66	LYS	1	0.859	0.949	10.475	0.881	0.881	0.000	0.000	0.000	0.000
62	B	67	ARG	1	0.932	0.975	5.692	2.189	2.189	0.000	0.000	0.000	0.000
63	B	68	THR	0	-0.035	-0.009	5.993	-0.960	-0.960	0.000	0.000	0.000	0.000
64	B	69	TYR	0	0.039	0.033	7.327	-0.407	-0.407	0.000	0.000	0.000	0.000
65	B	70	ARG	1	0.764	0.849	4.400	2.670	2.806	-0.001	-0.010	-0.125	0.000
66	B	71	GLU	-1	-0.776	-0.857	1.680	-35.750	-42.441	21.685	-7.385	-7.609	-0.066
67	B	72	LEU	0	-0.015	0.000	4.109	1.206	1.362	0.000	0.045	-0.201	0.000
68	B	73	ARG	1	0.874	0.920	7.264	1.467	1.467	0.000	0.000	0.000	0.000
69	B	74	LEU	0	-0.043	-0.014	2.522	-1.166	-0.258	0.955	-0.452	-1.412	-0.002
70	B	75	LEU	0	-0.026	-0.031	2.223	-2.851	0.118	2.990	-1.104	-4.855	0.004
71	B	76	LYS	1	0.771	0.880	5.372	0.692	0.709	-0.001	-0.003	-0.012	0.000
72	B	77	HIS	0	-0.037	-0.003	8.271	-0.124	-0.124	0.000	0.000	0.000	0.000
73	B	78	MET	0	-0.052	0.013	6.351	-0.348	-0.348	0.000	0.000	0.000	0.000
74	B	79	LYS	1	0.959	0.974	8.841	-1.074	-1.074	0.000	0.000	0.000	0.000
75	B	80	HIS	0	0.065	0.032	10.832	0.044	0.044	0.000	0.000	0.000	0.000
76	B	81	GLU	-1	-0.868	-0.936	11.203	1.765	1.765	0.000	0.000	0.000	0.000
77	B	82	ASN	0	0.004	0.004	10.751	-0.073	-0.073	0.000	0.000	0.000	0.000
78	B	83	VAL	0	-0.012	0.001	6.261	0.545	0.545	0.000	0.000	0.000	0.000
79	B	84	ILE	0	-0.087	-0.025	2.492	-4.356	-1.688	2.021	-1.066	-3.623	0.011
80	B	85	GLY	0	0.064	0.034	5.860	1.146	1.146	0.000	0.000	0.000	0.000
81	B	86	LEU	0	-0.061	-0.037	4.694	-1.486	-1.280	-0.001	-0.012	-0.194	0.000
82	B	87	LEU	0	-0.012	-0.013	6.439	0.315	0.315	0.000	0.000	0.000	0.000
83	B	88	ASP	-1	-0.855	-0.923	7.207	-0.856	-0.856	0.000	0.000	0.000	0.000
84	B	89	VAL	0	0.008	0.016	6.526	-0.959	-0.959	0.000	0.000	0.000	0.000
85	B	90	PHE	0	-0.023	0.001	7.938	0.456	0.456	0.000	0.000	0.000	0.000
86	B	91	THR	0	0.013	-0.033	10.021	-0.218	-0.218	0.000	0.000	0.000	0.000
87	B	92	PRO	0	-0.015	0.001	12.799	0.087	0.087	0.000	0.000	0.000	0.000
88	B	93	ALA	0	-0.025	0.006	15.717	0.103	0.103	0.000	0.000	0.000	0.000
89	B	94	ARG	1	0.949	0.967	17.764	0.466	0.466	0.000	0.000	0.000	0.000
90	B	95	SER	0	0.008	0.009	20.571	0.025	0.025	0.000	0.000	0.000	0.000
91	B	96	LEU	0	0.059	0.025	19.149	-0.068	-0.068	0.000	0.000	0.000	0.000
92	B	97	GLU	-1	-0.948	-0.979	20.363	-0.521	-0.521	0.000	0.000	0.000	0.000
93	B	98	GLU	-1	-0.960	-0.980	20.210	-0.596	-0.596	0.000	0.000	0.000	0.000
94	B	99	PHE	0	-0.036	-0.006	12.502	-0.073	-0.073	0.000	0.000	0.000	0.000
95	B	100	ASN	0	-0.049	-0.039	16.097	-0.040	-0.040	0.000	0.000	0.000	0.000
96	B	101	ASP	-1	-0.940	-0.964	12.284	-1.213	-1.213	0.000	0.000	0.000	0.000
97	B	102	VAL	0	0.030	0.010	7.394	0.075	0.075	0.000	0.000	0.000	0.000
98	B	103	TYR	0	0.001	0.007	6.480	-0.058	-0.058	0.000	0.000	0.000	0.000
99	B	104	LEU	0	0.016	0.010	2.243	-1.546	-0.238	1.674	-0.647	-2.335	-0.001
100	B	105	VAL	0	0.010	0.006	2.690	-3.943	-2.049	0.624	-1.014	-1.504	-0.014
101	B	106	THR	0	0.065	0.036	2.448	-12.748	-7.452	4.805	-2.874	-7.227	-0.024
102	B	107	HIS	0	0.080	0.035	3.881	0.118	0.592	0.000	-0.034	-0.439	0.000
103	B	108	LEU	0	-0.075	-0.027	2.480	-7.255	-3.734	3.050	-2.409	-4.162	-0.005
104	B	109	MET	0	0.038	-0.020	1.623	-3.615	-17.647	25.839	-7.029	-4.779	0.033
105	B	110	GLY	0	0.001	0.013	1.957	-5.146	-5.499	3.211	-0.122	-2.736	-0.008
106	B	111	ALA	0	-0.032	-0.019	2.747	-4.255	-3.229	1.551	-0.271	-2.306	-0.010
107	B	112	ASP	-1	-0.829	-0.897	3.033	-1.184	-0.866	0.114	0.467	-0.898	-0.004
108	B	113	LEU	0	0.055	-0.004	4.608	0.149	0.282	-0.001	-0.009	-0.123	0.000
109	B	114	ASN	0	-0.027	-0.013	7.816	0.322	0.322	0.000	0.000	0.000	0.000
110	B	115	ASN	0	-0.069	-0.021	4.111	-1.294	-1.067	0.000	-0.031	-0.196	0.000
111	B	116	ILE	0	0.016	0.009	7.164	0.233	0.233	0.000	0.000	0.000	0.000
112	B	117	VAL	0	0.017	0.019	9.946	0.123	0.123	0.000	0.000	0.000	0.000
113	B	118	LYS	1	0.914	0.961	11.741	0.240	0.240	0.000	0.000	0.000	0.000
114	B	119	CYS	0	-0.037	-0.019	10.572	0.029	0.029	0.000	0.000	0.000	0.000
115	B	120	GLN	0	-0.050	-0.011	12.809	0.077	0.077	0.000	0.000	0.000	0.000
116	B	121	LYS	1	0.946	0.977	16.200	-0.115	-0.115	0.000	0.000	0.000	0.000
117	B	122	LEU	0	0.052	0.025	13.383	0.008	0.008	0.000	0.000	0.000	0.000
118	B	123	THR	0	-0.005	-0.007	17.687	0.009	0.009	0.000	0.000	0.000	0.000
119	B	124	ASP	-1	-0.746	-0.882	19.429	0.440	0.440	0.000	0.000	0.000	0.000
120	B	125	ASP	-1	-0.868	-0.914	20.377	0.579	0.579	0.000	0.000	0.000	0.000
121	B	126	HIS	0	0.060	0.034	12.277	0.118	0.118	0.000	0.000	0.000	0.000
122	B	127	VAL	0	-0.026	-0.023	16.273	0.079	0.079	0.000	0.000	0.000	0.000
123	B	128	GLN	0	-0.053	-0.029	17.691	0.112	0.112	0.000	0.000	0.000	0.000
124	B	129	PHE	0	0.072	0.043	14.678	0.076	0.076	0.000	0.000	0.000	0.000
125	B	130	LEU	0	-0.010	-0.001	11.299	0.143	0.143	0.000	0.000	0.000	0.000
126	B	131	ILE	0	-0.020	-0.032	14.668	0.189	0.189	0.000	0.000	0.000	0.000
127	B	132	TYR	0	-0.020	-0.019	17.223	0.154	0.154	0.000	0.000	0.000	0.000
128	B	133	GLN	0	0.044	0.014	13.164	0.261	0.261	0.000	0.000	0.000	0.000
129	B	134	ILE	0	-0.054	-0.019	12.695	0.269	0.269	0.000	0.000	0.000	0.000
130	B	135	LEU	0	-0.015	-0.016	13.694	0.193	0.193	0.000	0.000	0.000	0.000
131	B	136	ARG	1	0.872	0.951	15.766	-1.310	-1.310	0.000	0.000	0.000	0.000
132	B	137	GLY	0	0.025	0.007	11.785	0.009	0.009	0.000	0.000	0.000	0.000
133	B	138	LEU	0	-0.045	-0.034	10.341	0.157	0.157	0.000	0.000	0.000	0.000
134	B	139	LYS	1	0.934	0.987	12.338	-1.029	-1.029	0.000	0.000	0.000	0.000
135	B	140	TYR	0	0.044	0.040	9.871	-0.038	-0.038	0.000	0.000	0.000	0.000
136	B	141	ILE	0	0.010	-0.004	7.163	-0.133	-0.133	0.000	0.000	0.000	0.000
137	B	142	HIS	0	-0.096	-0.069	9.966	-0.392	-0.392	0.000	0.000	0.000	0.000
138	B	143	SER	0	-0.051	-0.030	12.815	-0.256	-0.256	0.000	0.000	0.000	0.000
139	B	144	ALA	0	0.015	0.015	10.517	-0.147	-0.147	0.000	0.000	0.000	0.000
140	B	145	ASP	-1	-0.959	-0.990	11.991	0.169	0.169	0.000	0.000	0.000	0.000
141	B	146	ILE	0	-0.060	-0.011	6.295	-0.263	-0.263	0.000	0.000	0.000	0.000
142	B	147	ILE	0	-0.032	-0.025	8.946	0.228	0.228	0.000	0.000	0.000	0.000
143	B	148	HIS	0	-0.019	-0.013	6.745	-1.446	-1.446	0.000	0.000	0.000	0.000
144	B	149	ARG	1	0.869	0.922	7.285	-0.320	-0.320	0.000	0.000	0.000	0.000
145	B	150	ASP	-1	-0.928	-0.973	8.702	0.364	0.364	0.000	0.000	0.000	0.000
146	B	151	LEU	0	0.044	0.042	9.626	0.308	0.308	0.000	0.000	0.000	0.000
147	B	152	LYS	1	0.853	0.920	9.385	-1.298	-1.298	0.000	0.000	0.000	0.000
148	B	153	PRO	0	0.051	0.023	10.544	0.373	0.373	0.000	0.000	0.000	0.000
149	B	154	SER	0	-0.003	-0.015	6.979	-0.118	-0.118	0.000	0.000	0.000	0.000
150	B	155	ASN	0	-0.044	-0.014	5.787	-0.444	-0.444	0.000	0.000	0.000	0.000
151	B	156	LEU	0	0.002	0.012	7.117	1.472	1.472	0.000	0.000	0.000	0.000
152	B	157	ALA	0	0.000	-0.002	3.819	-1.874	-1.254	0.016	-0.147	-0.490	0.000
153	B	158	VAL	0	-0.003	-0.024	4.758	0.364	0.517	-0.001	-0.006	-0.146	0.000
154	B	159	ASN	0	0.021	0.017	5.291	-0.039	-0.039	0.000	0.000	0.000	0.000
155	B	160	GLU	-1	-0.972	-1.005	7.679	1.134	1.134	0.000	0.000	0.000	0.000
156	B	161	ASP	-1	-0.911	-0.938	10.224	0.917	0.917	0.000	0.000	0.000	0.000
157	B	162	CYS	0	-0.100	-0.055	10.642	-0.124	-0.124	0.000	0.000	0.000	0.000
158	B	163	GLU	-1	-0.859	-0.905	11.012	1.530	1.530	0.000	0.000	0.000	0.000
159	B	164	LEU	0	-0.029	-0.029	8.851	0.296	0.296	0.000	0.000	0.000	0.000
160	B	165	LYS	1	0.837	0.905	5.601	-2.753	-2.753	0.000	0.000	0.000	0.000
161	B	166	ILE	0	-0.007	-0.005	6.500	-0.140	-0.140	0.000	0.000	0.000	0.000
162	B	167	LEU	0	-0.011	-0.006	2.535	-3.455	1.778	1.900	-1.464	-5.669	0.008
163	B	168	ASP	-1	-0.927	-0.990	1.859	-6.876	-6.346	11.632	-5.054	-7.108	0.026
164	B	169	PHE	0	0.016	0.016	3.074	-8.492	-6.129	0.798	0.433	-3.594	0.004
165	B	170	GLY	0	0.079	0.030	2.563	-6.023	-4.515	1.853	-1.292	-2.068	-0.016
166	B	171	LEU	0	-0.067	-0.033	2.030	-0.990	-3.853	9.044	-1.841	-4.340	0.012
167	B	172	ALA	0	-0.028	0.005	3.765	0.587	0.676	0.009	-0.030	-0.068	0.000
168	B	173	ARG	1	0.940	0.959	7.395	1.184	1.184	0.000	0.000	0.000	0.000
169	B	174	HIS	0	0.055	0.030	9.840	0.070	0.070	0.000	0.000	0.000	0.000
170	B	175	THR	0	0.014	-0.007	11.128	-0.006	-0.006	0.000	0.000	0.000	0.000
171	B	176	ASP	-1	-0.970	-0.988	9.846	-1.086	-1.086	0.000	0.000	0.000	0.000
172	B	177	ASP	-1	-0.926	-0.953	11.962	-0.124	-0.124	0.000	0.000	0.000	0.000
173	B	178	GLU	-1	-0.887	-0.960	15.027	-0.444	-0.444	0.000	0.000	0.000	0.000
174	B	179	MET	0	-0.070	-0.030	13.392	0.012	0.012	0.000	0.000	0.000	0.000
175	B	180	THR	0	-0.021	-0.003	15.865	0.044	0.044	0.000	0.000	0.000	0.000
176	B	181	GLY	0	0.045	0.034	17.025	0.061	0.061	0.000	0.000	0.000	0.000
177	B	182	TYR	0	-0.041	-0.036	17.171	-0.018	-0.018	0.000	0.000	0.000	0.000
178	B	183	VAL	0	-0.055	-0.018	15.143	0.019	0.019	0.000	0.000	0.000	0.000
179	B	184	ALA	0	0.013	0.017	17.635	0.019	0.019	0.000	0.000	0.000	0.000
180	B	185	THR	0	-0.008	0.006	15.511	0.011	0.011	0.000	0.000	0.000	0.000
181	B	186	ARG	1	0.906	0.919	12.661	0.045	0.045	0.000	0.000	0.000	0.000
182	B	187	TRP	0	-0.024	-0.009	16.431	0.043	0.043	0.000	0.000	0.000	0.000
183	B	188	TYR	0	-0.018	-0.045	15.087	0.004	0.004	0.000	0.000	0.000	0.000
184	B	189	ARG	1	0.896	0.969	11.920	-0.066	-0.066	0.000	0.000	0.000	0.000
185	B	190	ALA	0	0.053	0.025	17.014	-0.044	-0.044	0.000	0.000	0.000	0.000
186	B	191	PRO	0	0.007	0.005	19.004	-0.055	-0.055	0.000	0.000	0.000	0.000
187	B	192	GLU	-1	-0.752	-0.877	19.344	0.268	0.268	0.000	0.000	0.000	0.000
188	B	193	ILE	0	-0.011	-0.002	14.747	-0.035	-0.035	0.000	0.000	0.000	0.000
189	B	194	MET	0	-0.059	-0.021	18.678	-0.041	-0.041	0.000	0.000	0.000	0.000
190	B	195	LEU	0	-0.037	-0.026	21.165	-0.032	-0.032	0.000	0.000	0.000	0.000
191	B	196	ASN	0	-0.004	0.012	20.487	-0.021	-0.021	0.000	0.000	0.000	0.000
192	B	197	TRP	0	-0.054	-0.024	22.326	-0.023	-0.023	0.000	0.000	0.000	0.000
193	B	198	MET	0	-0.084	-0.046	22.982	0.021	0.021	0.000	0.000	0.000	0.000
194	B	199	HIS	0	-0.002	-0.012	22.353	-0.020	-0.020	0.000	0.000	0.000	0.000
195	B	200	TYR	0	0.015	0.032	12.229	-0.008	-0.008	0.000	0.000	0.000	0.000
196	B	201	ASN	0	0.071	0.047	17.287	0.033	0.033	0.000	0.000	0.000	0.000
197	B	202	GLN	0	0.068	0.008	13.479	0.015	0.015	0.000	0.000	0.000	0.000
198	B	203	THR	0	-0.041	-0.024	15.027	0.125	0.125	0.000	0.000	0.000	0.000
199	B	204	VAL	0	-0.024	-0.012	13.553	0.000	0.000	0.000	0.000	0.000	0.000
200	B	205	ASP	-1	-0.684	-0.830	11.376	1.371	1.371	0.000	0.000	0.000	0.000
201	B	206	ILE	0	-0.010	0.000	14.329	0.089	0.089	0.000	0.000	0.000	0.000
202	B	207	TRP	0	0.011	0.019	17.653	-0.052	-0.052	0.000	0.000	0.000	0.000
203	B	208	SER	0	-0.027	-0.032	14.776	-0.039	-0.039	0.000	0.000	0.000	0.000
204	B	209	VAL	0	0.010	0.010	15.411	-0.014	-0.014	0.000	0.000	0.000	0.000
205	B	210	GLY	0	0.035	0.010	17.446	-0.065	-0.065	0.000	0.000	0.000	0.000
206	B	211	CYS	0	-0.091	-0.047	19.017	-0.085	-0.085	0.000	0.000	0.000	0.000
207	B	212	ILE	0	0.016	0.015	13.819	-0.083	-0.083	0.000	0.000	0.000	0.000
208	B	213	MET	0	0.019	0.027	16.572	-0.064	-0.064	0.000	0.000	0.000	0.000
209	B	214	ALA	0	-0.002	-0.006	18.594	-0.065	-0.065	0.000	0.000	0.000	0.000
210	B	215	GLU	-1	-0.836	-0.880	15.248	0.144	0.144	0.000	0.000	0.000	0.000
211	B	216	LEU	0	-0.024	-0.013	12.893	-0.075	-0.075	0.000	0.000	0.000	0.000
212	B	217	LEU	0	-0.014	0.002	16.666	-0.042	-0.042	0.000	0.000	0.000	0.000
213	B	218	THR	0	-0.121	-0.068	20.215	-0.048	-0.048	0.000	0.000	0.000	0.000
214	B	219	GLY	0	0.005	0.010	17.501	-0.030	-0.030	0.000	0.000	0.000	0.000
215	B	220	ARG	1	0.891	0.938	18.271	-0.162	-0.162	0.000	0.000	0.000	0.000
216	B	221	THR	0	0.015	0.024	17.353	0.018	0.018	0.000	0.000	0.000	0.000
217	B	222	LEU	0	0.016	0.013	19.462	-0.020	-0.020	0.000	0.000	0.000	0.000
218	B	223	PHE	0	-0.041	-0.031	21.735	-0.032	-0.032	0.000	0.000	0.000	0.000
219	B	224	PRO	0	0.032	0.005	21.006	0.010	0.010	0.000	0.000	0.000	0.000
220	B	225	GLY	0	0.001	0.002	22.210	-0.024	-0.024	0.000	0.000	0.000	0.000
221	B	226	THR	0	-0.075	-0.039	22.170	-0.008	-0.008	0.000	0.000	0.000	0.000
222	B	227	ASP	-1	-0.791	-0.901	23.229	-0.048	-0.048	0.000	0.000	0.000	0.000
223	B	228	HIS	0	0.025	-0.012	19.628	0.021	0.021	0.000	0.000	0.000	0.000
224	B	229	ILE	0	0.006	0.000	24.295	0.022	0.022	0.000	0.000	0.000	0.000
225	B	230	ASP	-1	-0.846	-0.913	26.649	0.038	0.038	0.000	0.000	0.000	0.000
226	B	231	GLN	0	-0.015	-0.009	21.983	-0.004	-0.004	0.000	0.000	0.000	0.000
227	B	232	LEU	0	0.021	0.002	24.660	0.026	0.026	0.000	0.000	0.000	0.000
228	B	233	LYS	1	0.965	1.005	26.922	-0.032	-0.032	0.000	0.000	0.000	0.000
229	B	234	LEU	0	-0.078	-0.038	25.722	0.010	0.010	0.000	0.000	0.000	0.000
230	B	235	ILE	0	0.042	0.011	22.832	0.012	0.012	0.000	0.000	0.000	0.000
231	B	236	LEU	0	0.004	-0.002	27.388	0.011	0.011	0.000	0.000	0.000	0.000
232	B	237	ARG	1	0.895	0.977	27.445	-0.117	-0.117	0.000	0.000	0.000	0.000
233	B	238	LEU	0	-0.026	-0.007	27.128	-0.003	-0.003	0.000	0.000	0.000	0.000
234	B	239	VAL	0	-0.008	-0.018	27.335	0.003	0.003	0.000	0.000	0.000	0.000
235	B	240	GLY	0	0.021	0.020	30.708	0.000	0.000	0.000	0.000	0.000	0.000
236	B	241	THR	0	-0.007	-0.011	32.028	0.008	0.008	0.000	0.000	0.000	0.000
237	B	242	PRO	0	-0.014	-0.004	30.501	0.006	0.006	0.000	0.000	0.000	0.000
238	B	243	GLY	0	0.041	0.029	32.985	-0.010	-0.010	0.000	0.000	0.000	0.000
239	B	244	ALA	0	0.006	-0.015	35.340	-0.003	-0.003	0.000	0.000	0.000	0.000
240	B	245	GLU	-1	-0.987	-0.997	34.040	0.139	0.139	0.000	0.000	0.000	0.000
241	B	246	LEU	0	0.024	0.013	28.442	-0.002	-0.002	0.000	0.000	0.000	0.000
242	B	247	LEU	0	0.037	0.004	31.919	-0.006	-0.006	0.000	0.000	0.000	0.000
243	B	248	LYS	1	0.898	0.952	33.902	-0.083	-0.083	0.000	0.000	0.000	0.000
244	B	249	LYS	1	0.844	0.924	29.037	-0.163	-0.163	0.000	0.000	0.000	0.000
245	B	250	ILE	0	-0.042	0.006	28.779	-0.003	-0.003	0.000	0.000	0.000	0.000
246	B	251	SER	0	0.058	0.029	28.130	-0.005	-0.005	0.000	0.000	0.000	0.000
247	B	252	SER	0	0.053	0.029	27.440	-0.011	-0.011	0.000	0.000	0.000	0.000
248	B	253	GLU	-1	-0.814	-0.927	29.575	-0.007	-0.007	0.000	0.000	0.000	0.000
249	B	254	SER	0	-0.048	-0.005	28.949	0.007	0.007	0.000	0.000	0.000	0.000
250	B	255	ALA	0	0.041	0.017	27.532	0.005	0.005	0.000	0.000	0.000	0.000
251	B	256	ARG	1	0.831	0.901	29.448	0.001	0.001	0.000	0.000	0.000	0.000
252	B	257	ASN	0	0.007	-0.005	32.885	0.010	0.010	0.000	0.000	0.000	0.000
253	B	258	TYR	0	0.012	0.020	29.753	0.005	0.005	0.000	0.000	0.000	0.000
254	B	259	ILE	0	0.008	0.007	29.345	0.005	0.005	0.000	0.000	0.000	0.000
255	B	260	GLN	0	-0.031	-0.022	33.253	-0.002	-0.002	0.000	0.000	0.000	0.000
256	B	261	SER	0	-0.094	-0.036	34.955	-0.002	-0.002	0.000	0.000	0.000	0.000
257	B	262	LEU	0	-0.039	-0.014	32.092	-0.001	-0.001	0.000	0.000	0.000	0.000
258	B	263	THR	0	-0.048	-0.013	36.743	0.004	0.004	0.000	0.000	0.000	0.000
259	B	264	GLN	0	0.039	-0.004	37.670	0.004	0.004	0.000	0.000	0.000	0.000
260	B	265	MET	0	0.004	0.013	34.882	-0.002	-0.002	0.000	0.000	0.000	0.000
261	B	266	PRO	0	-0.019	-0.004	36.562	0.006	0.006	0.000	0.000	0.000	0.000
262	B	267	LYS	1	0.864	0.925	32.339	-0.208	-0.208	0.000	0.000	0.000	0.000
263	B	268	MET	0	-0.046	-0.017	32.642	-0.007	-0.007	0.000	0.000	0.000	0.000
264	B	269	ASN	0	-0.003	-0.002	33.850	0.028	0.028	0.000	0.000	0.000	0.000
265	B	270	PHE	0	0.076	0.013	27.798	-0.012	-0.012	0.000	0.000	0.000	0.000
266	B	271	ALA	0	0.017	0.020	30.168	0.003	0.003	0.000	0.000	0.000	0.000
267	B	272	ASN	0	-0.056	-0.040	31.864	0.001	0.001	0.000	0.000	0.000	0.000
268	B	273	VAL	0	-0.023	-0.002	27.244	-0.012	-0.012	0.000	0.000	0.000	0.000
269	B	274	PHE	0	-0.016	-0.005	23.929	-0.004	-0.004	0.000	0.000	0.000	0.000
270	B	275	ILE	0	-0.021	-0.015	27.510	0.008	0.008	0.000	0.000	0.000	0.000
271	B	276	GLY	0	-0.002	-0.006	28.287	-0.003	-0.003	0.000	0.000	0.000	0.000
272	B	277	ALA	0	-0.013	0.014	25.766	0.009	0.009	0.000	0.000	0.000	0.000
273	B	278	ASN	0	0.023	0.001	26.204	-0.029	-0.029	0.000	0.000	0.000	0.000
274	B	279	PRO	0	0.031	0.000	27.975	0.010	0.010	0.000	0.000	0.000	0.000
275	B	280	LEU	0	0.018	0.010	28.524	0.000	0.000	0.000	0.000	0.000	0.000
276	B	281	ALA	0	0.046	0.032	24.268	0.026	0.026	0.000	0.000	0.000	0.000
277	B	282	VAL	0	-0.036	-0.026	25.991	0.012	0.012	0.000	0.000	0.000	0.000
278	B	283	ASP	-1	-0.848	-0.917	28.292	0.332	0.332	0.000	0.000	0.000	0.000
279	B	284	LEU	0	0.026	0.015	23.083	0.000	0.000	0.000	0.000	0.000	0.000
280	B	285	LEU	0	0.014	-0.013	22.477	0.016	0.016	0.000	0.000	0.000	0.000
281	B	286	GLU	-1	-0.870	-0.920	26.084	0.235	0.235	0.000	0.000	0.000	0.000
282	B	287	LYS	1	0.890	0.948	26.287	-0.355	-0.355	0.000	0.000	0.000	0.000
283	B	288	MET	0	-0.020	0.009	21.498	0.036	0.036	0.000	0.000	0.000	0.000
284	B	289	LEU	0	-0.055	-0.021	22.558	-0.004	-0.004	0.000	0.000	0.000	0.000
285	B	290	VAL	0	0.022	0.024	24.966	-0.050	-0.050	0.000	0.000	0.000	0.000
286	B	291	LEU	0	0.017	-0.013	24.683	0.018	0.018	0.000	0.000	0.000	0.000
287	B	292	ASP	-1	-0.817	-0.923	25.238	0.182	0.182	0.000	0.000	0.000	0.000
288	B	293	SER	0	0.032	0.015	21.566	0.031	0.031	0.000	0.000	0.000	0.000
289	B	294	ASP	-1	-0.802	-0.893	23.010	0.218	0.218	0.000	0.000	0.000	0.000
290	B	295	LYS	1	0.862	0.924	25.443	-0.197	-0.197	0.000	0.000	0.000	0.000
291	B	296	ARG	1	0.704	0.842	19.784	-0.389	-0.389	0.000	0.000	0.000	0.000
292	B	297	ILE	0	-0.006	0.018	22.143	0.003	0.003	0.000	0.000	0.000	0.000
293	B	298	THR	0	0.050	0.006	19.711	0.061	0.061	0.000	0.000	0.000	0.000
294	B	299	ALA	0	0.077	0.028	16.179	-0.023	-0.023	0.000	0.000	0.000	0.000
295	B	300	ALA	0	0.003	0.000	18.297	-0.001	-0.001	0.000	0.000	0.000	0.000
296	B	301	GLN	0	0.006	-0.004	20.568	-0.025	-0.025	0.000	0.000	0.000	0.000
297	B	302	ALA	0	-0.018	-0.018	20.669	-0.036	-0.036	0.000	0.000	0.000	0.000
298	B	303	LEU	0	-0.015	-0.006	18.220	-0.028	-0.028	0.000	0.000	0.000	0.000
299	B	304	ALA	0	0.037	0.037	22.418	-0.025	-0.025	0.000	0.000	0.000	0.000
300	B	305	HIS	0	-0.113	-0.056	25.465	-0.036	-0.036	0.000	0.000	0.000	0.000
301	B	306	ALA	0	0.026	-0.004	27.311	0.021	0.021	0.000	0.000	0.000	0.000
302	B	307	TYR	0	-0.096	-0.061	21.617	0.002	0.002	0.000	0.000	0.000	0.000
303	B	308	PHE	0	0.013	-0.001	20.720	0.020	0.020	0.000	0.000	0.000	0.000
304	B	309	ALA	0	-0.023	-0.005	25.124	0.020	0.020	0.000	0.000	0.000	0.000
305	B	310	GLN	0	-0.051	-0.024	24.912	-0.010	-0.010	0.000	0.000	0.000	0.000
306	B	311	TYR	0	-0.032	-0.036	20.566	0.027	0.027	0.000	0.000	0.000	0.000
307	B	312	HIS	0	-0.109	-0.067	23.391	-0.020	-0.020	0.000	0.000	0.000	0.000
308	B	313	ASP	-1	-0.810	-0.909	24.288	0.555	0.555	0.000	0.000	0.000	0.000
309	B	314	PRO	0	-0.094	-0.050	23.874	0.048	0.048	0.000	0.000	0.000	0.000
310	B	315	ASP	-1	-0.969	-0.966	23.705	0.515	0.515	0.000	0.000	0.000	0.000
311	B	316	ASP	-1	-0.920	-0.954	21.133	0.952	0.952	0.000	0.000	0.000	0.000
312	B	317	GLU	-1	-0.813	-0.879	18.948	0.964	0.964	0.000	0.000	0.000	0.000
313	B	318	PRO	0	-0.012	-0.002	16.522	-0.041	-0.041	0.000	0.000	0.000	0.000
314	B	319	VAL	0	-0.045	-0.036	16.002	0.125	0.125	0.000	0.000	0.000	0.000
315	B	320	ALA	0	-0.019	-0.015	12.518	0.024	0.024	0.000	0.000	0.000	0.000
316	B	321	ASP	-1	-0.892	-0.929	14.454	0.533	0.533	0.000	0.000	0.000	0.000
317	B	322	PRO	0	-0.041	-0.037	14.340	0.057	0.057	0.000	0.000	0.000	0.000
318	B	323	TYR	0	0.034	0.015	7.387	-0.074	-0.074	0.000	0.000	0.000	0.000
319	B	324	ASP	-1	-0.852	-0.890	13.255	-0.303	-0.303	0.000	0.000	0.000	0.000
320	B	325	GLN	0	0.048	0.003	10.091	-0.382	-0.382	0.000	0.000	0.000	0.000
321	B	326	SER	0	-0.019	-0.030	12.565	-0.104	-0.104	0.000	0.000	0.000	0.000
322	B	327	PHE	0	-0.019	-0.015	8.001	0.010	0.010	0.000	0.000	0.000	0.000
323	B	328	GLU	-1	-0.715	-0.838	8.267	-1.710	-1.710	0.000	0.000	0.000	0.000
324	B	329	SER	0	-0.092	-0.040	12.665	0.006	0.006	0.000	0.000	0.000	0.000
325	B	330	ARG	1	0.942	0.982	15.731	0.606	0.606	0.000	0.000	0.000	0.000
326	B	331	ASP	-1	-0.927	-0.959	16.299	-0.647	-0.647	0.000	0.000	0.000	0.000
327	B	332	LEU	0	-0.036	-0.016	16.593	0.057	0.057	0.000	0.000	0.000	0.000
328	B	333	LEU	0	0.014	-0.006	18.862	-0.047	-0.047	0.000	0.000	0.000	0.000
329	B	334	ILE	0	-0.029	-0.025	17.033	-0.066	-0.066	0.000	0.000	0.000	0.000
330	B	335	ASP	-1	-0.876	-0.947	17.437	-0.794	-0.794	0.000	0.000	0.000	0.000
331	B	336	GLU	-1	-0.856	-0.918	19.344	-0.591	-0.591	0.000	0.000	0.000	0.000
332	B	337	TRP	0	-0.027	-0.015	13.163	-0.091	-0.091	0.000	0.000	0.000	0.000
333	B	338	LYS	1	0.905	0.973	14.442	0.791	0.791	0.000	0.000	0.000	0.000
334	B	339	SER	0	0.030	0.000	16.023	-0.035	-0.035	0.000	0.000	0.000	0.000
335	B	340	LEU	0	-0.017	0.009	15.020	0.011	0.011	0.000	0.000	0.000	0.000
336	B	341	THR	0	-0.031	-0.037	10.861	-0.132	-0.132	0.000	0.000	0.000	0.000
337	B	342	TYR	0	0.015	0.001	13.230	-0.060	-0.060	0.000	0.000	0.000	0.000
338	B	343	ASP	-1	-0.864	-0.929	15.600	-0.670	-0.670	0.000	0.000	0.000	0.000
339	B	344	GLU	-1	-0.922	-0.961	11.927	-0.663	-0.663	0.000	0.000	0.000	0.000
340	B	345	VAL	0	-0.008	-0.005	10.680	-0.016	-0.016	0.000	0.000	0.000	0.000
341	B	346	ILE	0	-0.045	-0.024	12.842	0.104	0.104	0.000	0.000	0.000	0.000
342	B	347	SER	0	-0.040	-0.022	15.890	0.092	0.092	0.000	0.000	0.000	0.000
343	B	348	PHE	0	-0.036	-0.010	10.370	0.049	0.049	0.000	0.000	0.000	0.000
344	B	349	VAL	0	-0.021	-0.007	13.917	0.004	0.004	0.000	0.000	0.000	0.000
345	B	350	PRO	0	-0.080	-0.046	12.750	0.046	0.046	0.000	0.000	0.000	0.000
346	B	351	PRO	-1	-0.937	-0.946	11.340	0.338	0.338	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #347(B:361:39P)