FMO DATABASE

FMODB ID: PJ49P

Calculation Name: 3MVL-A-Xray9

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

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

ligand 3-letter code: 38P

PDB ID: 3MVL

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	-5761341.905636
FMO2-HF: Nuclear repulsion	5621064.648321
FMO2-HF: Total energy	-140277.257315
FMO2-MP2: Total energy	-140687.472673

3D Structure

Snapshot

Ligand structure

38P

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.
-80.081	-88.835	141.234	-38.460	-94.017	0.009

Interactive mode: IFIE and PIEDA for fragment #347(A:361:38P)

Summations of interaction energy for fragment #347(A:361:38P)

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.
-80.081	-88.835	141.234	-38.46	-94.017	-0.009

Interaction energy analysis for fragmet #347(A:361:38P)

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 : 0.012

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	A	6	PRO	1	0.866	0.915	16.077	0.381	0.381	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.101	0.067	19.075	0.001	0.001	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.027	0.016	13.764	-0.023	-0.023	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.051	-0.033	14.707	0.059	0.059	0.000	0.000	0.000	0.000
5	A	10	ARG	1	1.006	1.013	16.255	0.061	0.061	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.002	0.005	14.788	0.053	0.053	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.943	-0.975	16.217	0.050	0.050	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.005	0.006	11.599	0.002	0.002	0.000	0.000	0.000	0.000
9	A	14	ASN	0	-0.022	-0.014	13.915	0.039	0.039	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.962	0.968	15.403	-0.180	-0.180	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.015	0.003	12.639	-0.051	-0.051	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.057	0.031	15.620	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	18	TRP	0	0.016	-0.007	6.786	-0.075	-0.075	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.941	-0.968	13.137	-0.236	-0.236	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.003	-0.005	9.721	-0.088	-0.088	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.042	-0.024	11.761	0.056	0.056	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.938	-0.992	14.615	-0.227	-0.227	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.852	0.914	12.826	0.599	0.599	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.074	-0.063	9.734	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.059	0.039	12.638	0.052	0.052	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.040	-0.015	12.117	0.012	0.012	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.046	0.026	9.605	-0.014	-0.014	0.000	0.000	0.000	0.000
23	A	28	SER	0	-0.006	-0.026	8.544	-0.011	-0.011	0.000	0.000	0.000	0.000
24	A	29	PRO	0	0.013	0.009	8.243	0.140	0.140	0.000	0.000	0.000	0.000
25	A	30	VAL	0	0.015	0.011	3.868	-0.677	-0.091	0.004	-0.061	-0.529	0.000
26	A	31	GLY	0	0.016	0.014	5.441	-0.777	-0.777	0.000	0.000	0.000	0.000
27	A	32	SER	0	-0.083	-0.044	6.014	0.421	0.421	0.000	0.000	0.000	0.000
28	A	33	GLY	0	0.049	0.033	2.295	0.001	0.268	1.445	-1.090	-0.623	0.007
29	A	34	ALA	0	0.005	0.013	2.932	-0.185	-1.012	-0.010	1.242	-0.405	-0.002
30	A	35	TYR	0	-0.045	-0.029	5.459	0.194	0.194	0.000	0.000	0.000	0.000
31	A	36	GLY	0	0.029	0.016	7.096	-0.057	-0.057	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.031	-0.006	6.583	0.618	0.618	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.047	0.027	2.178	-3.455	-2.084	4.776	-1.495	-4.651	0.011
34	A	39	CYS	0	-0.070	-0.033	4.974	-0.640	-0.640	0.000	0.000	0.000	0.000
35	A	40	ALA	0	0.012	0.026	5.168	-0.310	-0.310	0.000	0.000	0.000	0.000
36	A	41	ALA	0	-0.006	-0.016	6.830	-0.068	-0.068	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.062	-0.027	8.854	0.028	0.028	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.777	-0.858	10.886	-0.606	-0.606	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.019	-0.028	12.525	0.059	0.059	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.921	0.958	15.722	0.447	0.447	0.000	0.000	0.000	0.000
41	A	46	THR	0	0.014	0.008	12.258	0.004	0.004	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.006	0.019	14.675	0.050	0.050	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.049	0.023	9.511	0.058	0.058	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.882	0.922	6.460	-0.206	-0.206	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.012	0.030	5.433	0.485	0.485	0.000	0.000	0.000	0.000
46	A	51	ALA	0	0.005	-0.004	2.444	-0.540	0.983	2.139	-1.016	-2.646	0.002
47	A	52	VAL	0	0.006	-0.006	2.898	-4.066	-2.301	0.421	-0.814	-1.373	-0.008
48	A	53	LYS	1	0.829	0.924	2.175	0.064	-1.032	13.569	-3.418	-9.055	0.021
49	A	54	LYS	1	0.886	0.956	3.441	-1.174	-1.276	0.026	0.375	-0.299	0.001
50	A	55	LEU	0	0.028	0.010	5.118	0.575	0.575	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.004	-0.019	8.125	0.093	0.093	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.914	0.957	11.606	-0.193	-0.193	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.040	0.016	10.226	0.033	0.033	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.111	0.053	12.228	-0.075	-0.075	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.034	-0.020	15.623	0.042	0.042	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.012	0.009	15.761	0.029	0.029	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.107	0.055	15.909	-0.067	-0.067	0.000	0.000	0.000	0.000
58	A	63	ILE	0	-0.004	0.005	12.696	-0.076	-0.076	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.054	-0.055	11.582	-0.038	-0.038	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.042	0.044	11.020	-0.210	-0.210	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.891	0.940	11.690	0.409	0.409	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.827	0.919	7.587	0.264	0.264	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.027	-0.015	6.484	-0.629	-0.629	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.019	0.007	7.273	-0.432	-0.432	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.877	0.941	6.122	1.175	1.175	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.774	-0.877	1.775	-23.619	-30.590	21.816	-6.654	-8.190	-0.050
67	A	72	LEU	0	-0.022	-0.005	3.650	0.419	0.521	-0.002	0.128	-0.227	0.000
68	A	73	ARG	1	0.924	0.968	6.708	1.274	1.274	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.029	0.001	2.582	-0.854	0.037	0.472	-0.274	-1.090	0.000
70	A	75	LEU	0	0.028	-0.005	2.639	-2.710	-0.221	2.059	-0.823	-3.725	0.003
71	A	76	LYS	1	0.778	0.904	5.782	1.214	1.214	0.000	0.000	0.000	0.000
72	A	77	HIS	0	-0.066	-0.045	7.955	0.115	0.115	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.060	-0.025	5.234	0.157	0.157	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.894	0.958	8.442	0.617	0.617	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.075	0.033	10.534	0.092	0.092	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.775	-0.867	10.583	0.683	0.683	0.000	0.000	0.000	0.000
77	A	82	ASN	0	0.011	0.032	9.759	0.070	0.070	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.038	-0.024	6.256	0.491	0.491	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.093	-0.029	2.651	-4.195	-1.233	1.971	-1.098	-3.835	0.007
80	A	85	GLY	0	0.081	0.039	5.475	-0.785	-0.785	0.000	0.000	0.000	0.000
81	A	86	LEU	0	-0.036	-0.026	4.891	-0.431	-0.431	0.000	0.000	0.000	0.000
82	A	87	LEU	0	-0.047	-0.022	6.506	0.236	0.236	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.851	-0.907	7.145	-0.718	-0.718	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.011	0.000	6.694	-0.542	-0.542	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.007	0.001	7.706	0.293	0.293	0.000	0.000	0.000	0.000
86	A	91	THR	0	0.023	-0.021	10.014	-0.029	-0.029	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.006	0.005	12.893	0.015	0.015	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.054	-0.012	15.811	0.047	0.047	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.931	0.973	17.994	0.256	0.256	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.022	-0.010	21.077	0.005	0.005	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.083	0.043	19.503	-0.042	-0.042	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.931	-0.974	20.354	-0.319	-0.319	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.922	-0.974	20.307	-0.255	-0.255	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.052	-0.020	12.531	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.033	-0.040	15.856	-0.019	-0.019	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.903	-0.937	12.562	-0.289	-0.289	0.000	0.000	0.000	0.000
97	A	102	VAL	0	-0.022	-0.022	7.024	-0.056	-0.056	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.005	0.006	6.109	0.282	0.282	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.009	0.013	2.276	-1.332	0.000	0.989	-0.496	-1.825	-0.001
100	A	105	VAL	0	0.011	-0.002	2.644	-3.100	-1.253	0.812	-1.086	-1.573	-0.015
101	A	106	THR	0	0.036	0.014	2.210	-2.452	-0.300	2.490	-0.956	-3.685	-0.004
102	A	107	HIS	0	0.080	0.043	4.035	-1.612	-0.973	0.003	-0.135	-0.507	0.000
103	A	108	LEU	0	-0.099	-0.048	2.094	-7.149	-4.168	7.511	-3.210	-7.283	-0.005
104	A	109	MET	0	-0.001	0.005	1.761	-4.477	-11.824	17.275	-4.398	-5.529	0.035
105	A	110	GLY	0	0.061	0.030	2.588	-6.988	-4.848	1.217	-0.893	-2.464	-0.022
106	A	111	ALA	0	-0.087	-0.070	1.741	-2.950	-4.305	9.933	-5.025	-3.552	-0.008
107	A	112	ASP	-1	-0.821	-0.897	2.774	3.708	0.437	0.102	4.455	-1.286	-0.006
108	A	113	LEU	0	0.046	-0.019	4.092	-0.229	-0.077	0.002	-0.023	-0.131	0.000
109	A	114	ASN	0	-0.063	-0.013	7.228	0.068	0.068	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.037	-0.034	5.200	0.235	0.235	0.000	0.000	0.000	0.000
111	A	116	ILE	0	-0.028	0.007	6.588	-0.018	-0.018	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.025	0.020	8.833	0.031	0.031	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.932	0.974	10.890	0.029	0.029	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.086	-0.053	10.385	0.015	0.015	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.029	-0.017	12.573	-0.025	-0.025	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.867	0.942	15.011	-0.203	-0.203	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.016	0.010	13.015	-0.022	-0.022	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.081	-0.052	17.412	0.015	0.015	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.819	-0.938	19.782	0.310	0.310	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.853	-0.897	20.981	0.296	0.296	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.055	0.023	15.520	0.031	0.031	0.000	0.000	0.000	0.000
122	A	127	VAL	0	0.012	-0.002	16.324	0.073	0.073	0.000	0.000	0.000	0.000
123	A	128	GLN	0	0.013	0.034	17.751	0.067	0.067	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.078	0.038	14.300	0.046	0.046	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.002	-0.003	11.154	0.104	0.104	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.016	-0.016	14.494	0.149	0.149	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.020	-0.020	16.910	0.080	0.080	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.082	0.023	12.458	0.109	0.109	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.051	-0.018	12.630	0.142	0.142	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.007	-0.021	12.759	0.052	0.052	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.792	0.858	15.116	-0.588	-0.588	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.013	0.012	11.110	-0.061	-0.061	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.067	-0.050	10.072	-0.162	-0.162	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.897	0.950	11.922	-0.390	-0.390	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.040	0.040	9.636	-0.090	-0.090	0.000	0.000	0.000	0.000
136	A	141	ILE	0	-0.036	-0.032	7.236	-0.155	-0.155	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.050	-0.022	9.709	-0.187	-0.187	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.006	0.034	12.549	-0.069	-0.069	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.014	0.019	10.367	-0.028	-0.028	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.943	-0.984	11.602	-0.234	-0.234	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.082	-0.035	6.113	-0.152	-0.152	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.023	-0.013	9.309	0.157	0.157	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.062	-0.053	5.417	-1.478	-1.478	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.833	0.910	7.380	0.022	0.022	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.861	-0.923	8.176	1.760	1.760	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.054	0.056	9.155	0.488	0.488	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.769	0.854	9.515	-2.591	-2.591	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.062	0.013	10.106	0.477	0.477	0.000	0.000	0.000	0.000
149	A	154	SER	0	0.023	0.008	7.125	-0.142	-0.142	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.040	-0.008	5.633	-0.252	-0.252	0.000	0.000	0.000	0.000
151	A	156	LEU	0	0.014	0.017	6.703	1.169	1.169	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.018	0.013	2.954	-2.835	-1.458	0.257	-0.576	-1.058	0.006
153	A	158	VAL	0	-0.001	-0.015	4.390	0.006	0.195	-0.001	-0.013	-0.175	0.000
154	A	159	ASN	0	0.068	0.036	4.661	-0.301	-0.097	-0.001	-0.008	-0.195	0.000
155	A	160	GLU	-1	-0.924	-0.962	7.072	-0.075	-0.075	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.919	-0.968	9.456	0.587	0.587	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.068	-0.042	10.365	0.001	0.001	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.901	-0.920	10.326	0.844	0.844	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.054	-0.039	8.643	0.372	0.372	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.855	0.898	4.768	-1.869	-1.737	-0.001	-0.004	-0.127	0.000
161	A	166	ILE	0	-0.026	0.013	5.961	0.524	0.524	0.000	0.000	0.000	0.000
162	A	167	LEU	0	0.031	0.008	2.057	-5.133	-1.771	8.028	-2.814	-8.576	0.011
163	A	168	ASP	-1	-0.881	-0.972	1.710	1.598	-7.805	24.075	-6.675	-7.997	0.025
164	A	169	PHE	0	-0.020	0.012	2.139	-6.561	-9.192	7.568	0.294	-5.230	-0.006
165	A	170	GLY	0	0.054	0.003	2.206	0.772	-2.976	7.281	-0.751	-2.783	-0.015
166	A	171	LEU	0	-0.033	-0.012	2.143	-0.550	-1.049	5.009	-1.146	-3.363	0.004
167	A	172	ALA	0	0.004	0.010	5.317	0.022	0.055	-0.001	-0.002	-0.030	0.000
168	A	173	ARG	1	0.850	0.910	8.211	0.346	0.346	0.000	0.000	0.000	0.000
169	A	174	HIS	0	0.080	0.071	11.858	0.067	0.067	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.039	-0.052	13.983	0.005	0.005	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.863	-0.891	16.611	0.416	0.416	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.831	-0.925	17.016	0.315	0.315	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.929	-0.962	16.302	0.024	0.024	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.084	-0.043	19.369	-0.039	-0.039	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.065	-0.029	16.650	-0.015	-0.015	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.002	0.014	19.963	0.005	0.005	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.019	-0.010	13.771	-0.026	-0.026	0.000	0.000	0.000	0.000
178	A	183	VAL	0	0.022	0.004	17.431	0.069	0.069	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.019	0.016	15.633	0.006	0.006	0.000	0.000	0.000	0.000
180	A	185	THR	0	0.021	0.027	12.517	0.056	0.056	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.863	0.880	15.872	-0.730	-0.730	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.040	-0.005	16.996	-0.023	-0.023	0.000	0.000	0.000	0.000
183	A	188	TYR	0	0.023	0.019	14.804	-0.007	-0.007	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.852	0.954	12.298	-0.599	-0.599	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.030	0.021	16.207	-0.050	-0.050	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.037	0.018	18.206	-0.018	-0.018	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.800	-0.896	19.616	0.282	0.282	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.017	-0.008	14.241	-0.022	-0.022	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.023	0.007	18.477	0.016	0.016	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.036	-0.023	20.147	-0.022	-0.022	0.000	0.000	0.000	0.000
191	A	196	ASN	0	0.014	0.009	21.702	-0.029	-0.029	0.000	0.000	0.000	0.000
192	A	197	TRP	0	-0.016	-0.010	23.102	-0.017	-0.017	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.012	-0.027	23.497	-0.017	-0.017	0.000	0.000	0.000	0.000
194	A	199	HIS	0	0.006	-0.001	22.241	0.010	0.010	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.003	0.013	14.220	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.058	0.023	17.441	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.007	-0.034	13.134	0.084	0.084	0.000	0.000	0.000	0.000
198	A	203	THR	0	0.012	0.026	14.516	0.087	0.087	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.019	-0.014	13.235	0.037	0.037	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.695	-0.852	10.813	0.889	0.889	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.019	-0.007	13.665	0.079	0.079	0.000	0.000	0.000	0.000
202	A	207	TRP	0	0.003	0.016	16.987	-0.036	-0.036	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.005	-0.015	13.842	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.021	0.009	14.497	0.038	0.038	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.059	0.047	16.757	-0.033	-0.033	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.090	-0.049	18.178	-0.063	-0.063	0.000	0.000	0.000	0.000
207	A	212	ILE	0	-0.019	-0.005	13.251	-0.024	-0.024	0.000	0.000	0.000	0.000
208	A	213	MET	0	-0.010	-0.010	16.284	-0.069	-0.069	0.000	0.000	0.000	0.000
209	A	214	ALA	0	0.045	0.016	18.409	-0.046	-0.046	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.893	-0.943	15.108	0.539	0.539	0.000	0.000	0.000	0.000
211	A	216	LEU	0	0.033	0.008	12.750	-0.063	-0.063	0.000	0.000	0.000	0.000
212	A	217	LEU	0	0.018	0.012	16.703	-0.060	-0.060	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.091	-0.032	19.975	-0.045	-0.045	0.000	0.000	0.000	0.000
214	A	219	GLY	0	0.005	0.018	17.707	-0.031	-0.031	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.889	0.928	18.763	-0.230	-0.230	0.000	0.000	0.000	0.000
216	A	221	THR	0	-0.011	0.015	17.444	0.001	0.001	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.026	0.021	19.678	-0.036	-0.036	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.025	0.000	21.397	-0.041	-0.041	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.018	0.012	20.848	0.035	0.035	0.000	0.000	0.000	0.000
220	A	225	GLY	0	-0.036	-0.021	22.236	-0.033	-0.033	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.067	-0.055	23.060	0.025	0.025	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.806	-0.901	23.851	0.266	0.266	0.000	0.000	0.000	0.000
223	A	228	HIS	0	-0.006	-0.050	19.878	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.031	0.002	24.489	-0.008	-0.008	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.912	-0.964	27.354	0.255	0.255	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.007	0.000	21.576	-0.006	-0.006	0.000	0.000	0.000	0.000
227	A	232	LEU	0	0.060	0.035	25.037	0.002	0.002	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.926	0.963	26.370	-0.197	-0.197	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.055	-0.033	25.412	-0.017	-0.017	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.039	0.033	22.212	-0.006	-0.006	0.000	0.000	0.000	0.000
231	A	236	LEU	0	0.038	0.007	26.633	-0.010	-0.010	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.845	0.931	29.936	-0.227	-0.227	0.000	0.000	0.000	0.000
233	A	238	LEU	0	0.005	0.015	26.654	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.024	-0.022	26.156	-0.007	-0.007	0.000	0.000	0.000	0.000
235	A	240	GLY	0	-0.007	0.004	29.621	-0.011	-0.011	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.030	-0.017	31.683	0.004	0.004	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.008	0.000	30.030	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.048	0.036	32.490	-0.008	-0.008	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.012	-0.011	35.428	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.981	-0.995	33.415	0.116	0.116	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.032	0.011	27.920	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	247	LEU	0	-0.008	-0.016	31.870	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.895	0.971	33.987	-0.085	-0.085	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.832	0.900	29.179	-0.126	-0.126	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.010	0.019	28.083	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.013	0.001	28.543	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.033	0.007	27.088	-0.009	-0.009	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.867	-0.930	29.417	0.081	0.081	0.000	0.000	0.000	0.000
249	A	254	SER	0	0.004	0.016	29.982	0.000	0.000	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.052	0.007	28.132	0.004	0.004	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.853	0.919	30.224	-0.072	-0.072	0.000	0.000	0.000	0.000
252	A	257	ASN	0	-0.052	-0.023	32.690	0.000	0.000	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.037	0.040	30.113	0.002	0.002	0.000	0.000	0.000	0.000
254	A	259	ILE	0	-0.010	0.000	29.327	0.004	0.004	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.039	-0.034	33.417	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.045	-0.004	36.029	-0.006	-0.006	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.009	0.008	32.350	0.004	0.004	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.042	-0.038	36.519	-0.006	-0.006	0.000	0.000	0.000	0.000
259	A	264	GLN	0	0.019	0.009	37.094	0.013	0.013	0.000	0.000	0.000	0.000
260	A	265	MET	0	0.021	0.007	33.745	-0.005	-0.005	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.007	0.007	36.432	0.000	0.000	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.932	0.970	30.092	-0.199	-0.199	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.028	-0.005	32.512	-0.007	-0.007	0.000	0.000	0.000	0.000
264	A	269	ASN	0	0.025	0.011	33.448	0.014	0.014	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.044	0.015	26.811	0.004	0.004	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.017	0.017	29.663	0.006	0.006	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.098	-0.070	31.887	-0.008	-0.008	0.000	0.000	0.000	0.000
268	A	273	VAL	0	0.036	0.039	27.399	-0.005	-0.005	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.031	-0.011	24.212	0.004	0.004	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.033	0.010	27.682	-0.007	-0.007	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.053	-0.026	28.365	0.005	0.005	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.011	-0.002	26.231	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.032	0.028	26.340	-0.019	-0.019	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.033	0.001	28.168	0.013	0.013	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.023	0.010	28.233	0.003	0.003	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.041	0.025	24.291	0.017	0.017	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.027	-0.013	25.942	0.015	0.015	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.867	-0.938	28.362	0.218	0.218	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.014	0.002	22.549	0.001	0.001	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.005	-0.016	22.399	0.018	0.018	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.887	-0.941	25.119	0.222	0.222	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.841	0.913	25.630	-0.208	-0.208	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.027	-0.012	20.622	0.026	0.026	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.039	-0.007	21.768	0.015	0.015	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.000	0.007	23.994	-0.028	-0.028	0.000	0.000	0.000	0.000
286	A	291	LEU	0	0.031	0.002	23.916	0.017	0.017	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.809	-0.898	25.712	0.134	0.134	0.000	0.000	0.000	0.000
288	A	293	SER	0	-0.005	-0.007	21.035	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.896	-0.944	22.249	0.116	0.116	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.841	0.927	24.956	-0.124	-0.124	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.736	0.835	18.939	-0.336	-0.336	0.000	0.000	0.000	0.000
292	A	297	ILE	0	0.022	0.039	21.331	-0.015	-0.015	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.051	0.002	19.286	0.026	0.026	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.054	0.018	15.640	0.005	0.005	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.036	0.014	17.756	0.014	0.014	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.009	0.001	20.275	0.002	0.002	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.028	-0.022	20.083	-0.012	-0.012	0.000	0.000	0.000	0.000
298	A	303	LEU	0	0.011	0.011	17.953	0.009	0.009	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.026	0.034	22.017	-0.013	-0.013	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.068	-0.026	25.129	-0.016	-0.016	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.017	-0.015	26.768	0.014	0.014	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.066	-0.031	21.583	0.005	0.005	0.000	0.000	0.000	0.000
303	A	308	PHE	0	-0.025	-0.020	20.595	0.020	0.020	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.023	-0.005	24.892	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.074	-0.043	24.334	-0.019	-0.019	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.037	-0.041	19.824	0.010	0.010	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.094	-0.067	23.051	-0.019	-0.019	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.832	-0.921	23.721	0.168	0.168	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.092	-0.045	23.243	0.015	0.015	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.981	-0.982	22.892	0.112	0.112	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.863	-0.916	20.580	0.263	0.263	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.788	-0.841	18.212	0.402	0.402	0.000	0.000	0.000	0.000
313	A	318	PRO	0	-0.008	0.009	15.973	-0.035	-0.035	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.045	-0.038	15.823	0.043	0.043	0.000	0.000	0.000	0.000
315	A	320	ALA	0	0.016	0.000	12.261	-0.015	-0.015	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.900	-0.926	14.221	-0.205	-0.205	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.028	-0.016	13.846	-0.055	-0.055	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.006	0.006	7.466	-0.162	-0.162	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.857	-0.889	12.506	-0.498	-0.498	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.085	0.015	9.817	-0.252	-0.252	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.074	-0.061	12.936	0.024	0.024	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.031	-0.018	8.635	0.081	0.081	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.835	-0.937	9.181	-1.066	-1.066	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.032	0.003	13.591	0.028	0.028	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.954	0.988	16.886	0.491	0.491	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.915	-0.945	17.072	-0.308	-0.308	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.032	-0.021	16.765	0.014	0.014	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.017	0.007	19.244	0.003	0.003	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.045	-0.033	17.179	-0.046	-0.046	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.883	-0.944	18.052	-0.376	-0.376	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.824	-0.917	19.089	-0.353	-0.353	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.010	-0.008	13.487	-0.074	-0.074	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.883	0.960	14.784	0.273	0.273	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.062	0.023	16.488	-0.015	-0.015	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.043	-0.001	14.842	-0.025	-0.025	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.033	-0.034	10.752	-0.104	-0.104	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.013	0.013	13.271	-0.043	-0.043	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.855	-0.939	15.671	-0.509	-0.509	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.926	-0.945	12.263	-0.893	-0.893	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.034	-0.034	10.506	-0.060	-0.060	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.043	-0.027	12.808	0.030	0.030	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.049	-0.037	16.158	0.022	0.022	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.002	0.000	11.073	0.002	0.002	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.034	-0.020	14.330	0.054	0.054	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.100	-0.058	13.474	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.900	-0.918	11.493	-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:361:38P)