FMO DATABASE

FMODB ID: XQMYX

Calculation Name: 3OC1-A-Xray9

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3OC1

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	-5680085.193483
FMO2-HF: Nuclear repulsion	5539801.276085
FMO2-HF: Total energy	-140283.917398
FMO2-MP2: Total energy	-140693.056022

3D Structure

Snapshot

Ligand structure

BMU

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.
-101.881	-70.920	55.720	-24.876	-61.809	0.061

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

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

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.
-101.881	-70.92	55.72	-24.876	-61.809	-0.061

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.059 / q_NPA : -0.043

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	0.839	0.892	17.383	0.328	0.328	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.041	0.043	19.918	-0.051	-0.051	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.095	0.036	14.638	0.051	0.051	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.063	-0.037	16.338	-0.002	-0.002	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.931	0.968	17.812	0.147	0.147	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.056	0.014	16.480	0.018	0.018	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.949	-0.959	17.575	0.003	0.003	0.000	0.000	0.000	0.000
8	A	13	LEU	0	-0.012	-0.015	13.237	0.063	0.063	0.000	0.000	0.000	0.000
9	A	14	ASN	0	0.019	0.007	14.554	0.012	0.012	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.927	0.948	16.249	-0.137	-0.137	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.006	0.012	13.016	-0.100	-0.100	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.064	0.049	16.297	0.088	0.088	0.000	0.000	0.000	0.000
13	A	18	TRP	0	-0.049	-0.050	8.025	-0.080	-0.080	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.946	-0.983	14.448	-0.333	-0.333	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.011	0.015	11.689	-0.137	-0.137	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.027	-0.015	13.189	0.049	0.049	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.814	-0.911	15.660	0.087	0.087	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.797	0.917	14.104	-0.055	-0.055	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.040	-0.033	11.301	0.157	0.157	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.011	0.004	14.627	-0.040	-0.040	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.029	-0.029	14.619	0.088	0.088	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.028	0.024	11.353	0.147	0.147	0.000	0.000	0.000	0.000
23	A	28	SER	0	-0.055	-0.025	11.724	-0.145	-0.145	0.000	0.000	0.000	0.000
24	A	29	PRO	0	0.036	0.007	10.201	0.342	0.342	0.000	0.000	0.000	0.000
25	A	30	VAL	0	-0.008	-0.003	7.138	-0.032	-0.032	0.000	0.000	0.000	0.000
26	A	31	GLY	0	0.032	0.023	8.699	-0.077	-0.077	0.000	0.000	0.000	0.000
27	A	32	SER	0	-0.090	-0.047	5.638	-0.142	-0.142	0.000	0.000	0.000	0.000
28	A	33	GLY	0	0.079	0.045	7.731	-0.326	-0.326	0.000	0.000	0.000	0.000
29	A	34	ALA	0	-0.030	-0.009	9.090	-0.295	-0.295	0.000	0.000	0.000	0.000
30	A	35	TYR	0	-0.088	-0.110	2.375	-0.995	1.266	1.332	-0.827	-2.766	0.002
31	A	36	GLY	0	0.005	-0.004	7.024	-1.023	-1.023	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.059	-0.026	7.553	0.405	0.405	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.077	0.027	3.503	-0.754	-0.092	0.407	-0.195	-0.874	0.001
34	A	39	CYS	0	-0.018	0.011	5.928	-0.806	-0.780	-0.001	-0.004	-0.021	0.000
35	A	40	ALA	0	0.000	0.005	6.877	0.586	0.586	0.000	0.000	0.000	0.000
36	A	41	ALA	0	-0.007	-0.002	8.854	-0.395	-0.395	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.019	-0.008	11.100	0.140	0.140	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.730	-0.853	12.659	0.327	0.327	0.000	0.000	0.000	0.000
39	A	44	THR	0	0.022	0.004	14.525	-0.038	-0.038	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.911	0.955	17.001	-0.082	-0.082	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.034	-0.036	14.671	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.036	0.014	17.765	0.022	0.022	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.024	0.007	13.848	0.071	0.071	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.977	0.989	11.584	-1.538	-1.538	0.000	0.000	0.000	0.000
45	A	50	VAL	0	-0.006	-0.020	8.387	0.172	0.172	0.000	0.000	0.000	0.000
46	A	51	ALA	0	-0.015	-0.029	3.329	-0.413	-0.019	0.285	-0.140	-0.540	0.000
47	A	52	VAL	0	0.007	0.016	5.296	-0.651	-0.651	0.000	0.000	0.000	0.000
48	A	53	LYS	1	0.865	0.951	2.730	3.659	6.986	2.746	-1.600	-4.473	0.020
49	A	54	LYS	1	0.953	1.006	4.656	-1.098	-1.015	0.000	-0.010	-0.072	0.000
50	A	55	LEU	0	0.005	-0.016	5.140	0.291	0.291	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.013	-0.006	8.396	0.568	0.568	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.915	0.966	11.641	0.732	0.732	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.100	0.070	10.639	-0.147	-0.147	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.046	0.002	12.233	-0.238	-0.238	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.012	0.006	15.320	0.354	0.354	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.013	0.006	15.687	0.109	0.109	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.128	0.053	15.138	-0.231	-0.231	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.020	0.020	11.553	-0.228	-0.228	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.137	-0.092	10.976	-0.447	-0.447	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.044	0.029	10.637	-0.551	-0.551	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.818	0.907	10.148	1.391	1.391	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.896	0.945	6.180	3.712	3.712	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.019	-0.008	5.999	-2.001	-2.001	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.067	0.050	7.668	-0.831	-0.831	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.804	0.889	4.358	3.734	3.931	-0.001	-0.009	-0.188	0.000
66	A	71	GLU	-1	-0.814	-0.911	1.778	-61.778	-62.587	17.675	-8.494	-8.373	-0.116
67	A	72	LEU	0	-0.027	-0.020	4.180	0.068	0.166	0.000	-0.008	-0.089	0.000
68	A	73	ARG	1	0.847	0.904	7.548	2.773	2.773	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.002	0.002	2.250	-2.821	-0.670	3.403	-1.115	-4.438	0.009
70	A	75	LEU	0	-0.039	-0.024	2.199	-1.276	1.245	3.284	-1.176	-4.629	-0.002
71	A	76	LYS	1	0.771	0.851	5.754	3.326	3.326	0.000	0.000	0.000	0.000
72	A	77	HIS	0	-0.040	-0.019	6.461	0.338	0.338	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.083	-0.013	2.250	-0.289	-0.012	2.269	-0.467	-2.080	-0.003
74	A	79	LYS	1	0.922	0.941	5.631	0.620	0.620	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.074	0.047	7.718	0.107	0.107	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.839	-0.913	8.603	0.839	0.839	0.000	0.000	0.000	0.000
77	A	82	ASN	0	0.025	-0.008	8.404	0.096	0.096	0.000	0.000	0.000	0.000
78	A	83	VAL	0	0.007	-0.004	2.744	-0.377	0.360	0.185	-0.141	-0.781	0.000
79	A	84	ILE	0	-0.074	-0.011	2.283	-5.203	-1.455	3.329	-1.563	-5.515	0.010
80	A	85	GLY	0	0.088	0.046	5.057	-1.355	-1.147	-0.001	-0.008	-0.199	0.000
81	A	86	LEU	0	-0.049	0.000	4.540	0.264	0.380	-0.001	-0.008	-0.107	0.000
82	A	87	LEU	0	-0.020	-0.001	7.469	0.149	0.149	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.819	-0.919	8.269	-0.670	-0.670	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.016	-0.007	7.759	-0.448	-0.448	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.012	-0.006	9.455	0.251	0.251	0.000	0.000	0.000	0.000
86	A	91	THR	0	-0.005	-0.021	11.200	-0.109	-0.109	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.003	-0.004	13.979	0.079	0.079	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.045	0.009	16.855	0.074	0.074	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.931	0.942	19.113	0.519	0.519	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.021	0.004	21.896	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.071	0.019	19.618	-0.080	-0.080	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.952	-0.980	20.970	-0.729	-0.729	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.862	-0.928	21.040	-0.604	-0.604	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.054	-0.006	13.135	-0.052	-0.052	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.013	-0.002	16.842	-0.109	-0.109	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.930	-0.956	12.991	-1.162	-1.162	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.020	-0.008	7.777	0.030	0.030	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.010	0.011	7.304	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.010	0.010	2.527	-1.371	-0.336	0.380	-0.282	-1.134	-0.002
100	A	105	VAL	0	0.002	0.012	4.502	1.162	1.378	-0.001	-0.022	-0.193	0.000
101	A	106	THR	0	0.004	-0.052	3.240	-1.396	-0.459	0.755	-0.327	-1.365	0.002
102	A	107	HIS	0	0.099	0.066	5.577	0.547	0.547	0.000	0.000	0.000	0.000
103	A	108	LEU	0	-0.059	-0.024	6.083	1.109	1.167	-0.001	-0.001	-0.057	0.000
104	A	109	MET	0	0.020	0.009	6.657	-0.357	-0.357	0.000	0.000	0.000	0.000
105	A	110	GLY	0	-0.044	-0.021	7.355	-0.510	-0.510	0.000	0.000	0.000	0.000
106	A	111	ALA	0	0.001	0.012	8.857	0.100	0.100	0.000	0.000	0.000	0.000
107	A	112	ASP	-1	-0.821	-0.913	8.678	2.076	2.076	0.000	0.000	0.000	0.000
108	A	113	LEU	0	0.051	0.005	10.536	-0.288	-0.288	0.000	0.000	0.000	0.000
109	A	114	ASN	0	-0.019	-0.013	12.576	-0.313	-0.313	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.048	-0.027	11.915	0.002	0.002	0.000	0.000	0.000	0.000
111	A	116	ILE	0	0.048	0.039	14.625	-0.105	-0.105	0.000	0.000	0.000	0.000
112	A	117	VAL	0	-0.004	0.015	17.107	-0.121	-0.121	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.888	0.941	18.181	-0.935	-0.935	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.153	-0.084	19.571	-0.061	-0.061	0.000	0.000	0.000	0.000
115	A	120	GLN	0	0.082	0.046	19.554	-0.050	-0.050	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.874	0.944	22.748	-0.502	-0.502	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.043	0.034	19.891	0.007	0.007	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.068	-0.035	23.903	-0.063	-0.063	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.795	-0.925	23.611	0.508	0.508	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.834	-0.913	23.195	0.595	0.595	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.139	0.066	20.130	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.006	0.009	18.831	0.066	0.066	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.054	-0.016	17.940	0.041	0.041	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.097	0.054	17.363	0.019	0.019	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.011	-0.025	14.590	0.087	0.087	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.033	-0.026	13.188	0.101	0.101	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.032	-0.025	13.111	0.066	0.066	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.055	0.037	11.599	0.058	0.058	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.057	-0.033	8.095	0.102	0.102	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.020	-0.002	8.632	0.001	0.001	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.885	0.945	10.515	-0.729	-0.729	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.015	0.005	7.086	-0.096	-0.096	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.032	-0.055	5.852	-0.118	-0.118	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.866	0.958	7.253	-0.446	-0.446	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.087	0.055	5.601	-0.109	-0.109	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.023	0.012	2.284	-1.245	-0.799	2.341	-0.442	-2.345	-0.005
137	A	142	HIS	0	-0.104	-0.048	5.441	-0.147	-0.147	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.055	-0.023	8.499	-0.117	-0.117	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.017	0.012	6.680	-0.080	-0.080	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.942	-0.989	8.786	-0.284	-0.284	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.063	-0.001	3.233	-0.771	-0.032	0.067	-0.140	-0.667	0.000
142	A	147	ILE	0	-0.047	-0.031	6.103	0.039	0.039	0.000	0.000	0.000	0.000
143	A	148	HIS	0	0.004	-0.017	2.479	-2.504	-1.122	2.222	-0.693	-2.911	0.000
144	A	149	ARG	1	0.928	0.953	3.917	-0.495	-0.341	0.001	0.033	-0.188	0.000
145	A	150	ASP	-1	-0.892	-0.960	5.609	-0.018	-0.018	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.054	0.044	5.601	0.197	0.197	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.850	0.909	7.858	-1.145	-1.145	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.076	0.043	9.226	0.378	0.378	0.000	0.000	0.000	0.000
149	A	154	SER	0	-0.003	-0.003	8.936	0.056	0.056	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.071	-0.033	5.505	0.433	0.433	0.000	0.000	0.000	0.000
151	A	156	LEU	0	-0.019	-0.008	5.808	0.764	0.764	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.024	0.021	6.519	-0.370	-0.370	0.000	0.000	0.000	0.000
153	A	158	VAL	0	-0.010	-0.013	8.471	-0.190	-0.190	0.000	0.000	0.000	0.000
154	A	159	ASN	0	0.034	0.027	12.048	0.003	0.003	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.947	-0.987	13.798	1.025	1.025	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.886	-0.935	17.332	0.814	0.814	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.129	-0.069	16.779	-0.076	-0.076	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.893	-0.937	14.177	1.125	1.125	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.063	-0.047	8.628	0.227	0.227	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.832	0.917	6.621	-2.129	-2.129	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.003	-0.019	2.187	0.342	-0.117	2.288	-0.346	-1.483	0.002
162	A	167	LEU	0	-0.037	-0.009	2.441	-3.788	-0.171	3.114	-1.955	-4.776	0.009
163	A	168	ASP	-1	-0.794	-0.903	2.011	-15.599	-10.793	7.646	-3.886	-8.565	0.025
164	A	169	PHE	0	0.010	0.070	2.462	-6.105	-4.261	1.999	-1.030	-2.813	-0.013
165	A	170	GLY	0	-0.044	-0.040	4.535	-1.258	-1.181	-0.001	-0.018	-0.058	0.000
166	A	171	LEU	0	-0.050	-0.034	5.142	0.374	0.486	-0.001	-0.002	-0.109	0.000
167	A	172	ALA	0	0.012	0.012	7.769	-0.113	-0.113	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.831	0.882	9.339	-0.686	-0.686	0.000	0.000	0.000	0.000
169	A	174	HIS	0	-0.046	-0.027	13.135	0.071	0.071	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.041	-0.036	16.218	-0.015	-0.015	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.843	-0.899	19.334	0.460	0.460	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.934	-0.968	19.933	0.290	0.290	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.939	-0.974	22.123	0.155	0.155	0.000	0.000	0.000	0.000
174	A	179	MET	0	0.006	0.057	16.325	0.010	0.010	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.021	-0.027	17.409	0.005	0.005	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.021	0.007	15.379	0.075	0.075	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.022	-0.014	15.769	-0.091	-0.091	0.000	0.000	0.000	0.000
178	A	183	VAL	0	0.066	0.048	10.968	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.012	0.010	13.682	-0.040	-0.040	0.000	0.000	0.000	0.000
180	A	185	THR	0	0.016	0.010	11.097	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.861	0.930	13.550	-0.117	-0.117	0.000	0.000	0.000	0.000
182	A	187	TRP	0	0.012	0.003	16.195	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.037	-0.044	12.435	0.031	0.031	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.829	0.910	9.201	-0.178	-0.178	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.054	0.017	13.663	-0.036	-0.036	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.029	0.022	15.710	-0.049	-0.049	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.772	-0.885	16.196	0.180	0.180	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.054	-0.024	11.601	-0.043	-0.043	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.068	-0.050	15.856	-0.040	-0.040	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.084	-0.019	18.510	-0.029	-0.029	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.043	-0.041	16.373	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	197	TRP	0	0.051	0.037	18.225	-0.011	-0.011	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.098	-0.066	15.214	-0.038	-0.038	0.000	0.000	0.000	0.000
194	A	199	HIS	0	0.030	0.024	16.839	-0.023	-0.023	0.000	0.000	0.000	0.000
195	A	200	TYR	0	-0.008	-0.013	12.275	0.014	0.014	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.186	0.137	13.869	0.002	0.002	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.048	0.000	9.549	0.041	0.041	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.043	-0.030	10.136	0.116	0.116	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.041	-0.028	9.449	-0.013	-0.013	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.744	-0.838	6.454	1.414	1.414	0.000	0.000	0.000	0.000
201	A	206	ILE	0	0.004	0.003	9.650	0.058	0.058	0.000	0.000	0.000	0.000
202	A	207	TRP	0	0.002	0.015	12.722	-0.043	-0.043	0.000	0.000	0.000	0.000
203	A	208	SER	0	0.007	-0.001	10.667	0.013	0.013	0.000	0.000	0.000	0.000
204	A	209	VAL	0	-0.007	-0.004	10.456	0.023	0.023	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.046	0.026	12.902	-0.019	-0.019	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.121	-0.058	15.233	-0.047	-0.047	0.000	0.000	0.000	0.000
207	A	212	ILE	0	-0.014	-0.002	10.965	-0.015	-0.015	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.011	0.016	15.219	-0.016	-0.016	0.000	0.000	0.000	0.000
209	A	214	ALA	0	0.005	-0.007	17.427	-0.032	-0.032	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.833	-0.894	17.664	0.753	0.753	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.006	0.001	15.810	-0.012	-0.012	0.000	0.000	0.000	0.000
212	A	217	LEU	0	-0.062	-0.022	19.914	-0.040	-0.040	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.089	-0.020	22.813	-0.053	-0.053	0.000	0.000	0.000	0.000
214	A	219	GLY	0	-0.019	-0.007	22.814	-0.034	-0.034	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.879	0.922	23.507	-0.367	-0.367	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.071	0.033	19.420	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.000	0.017	20.274	-0.049	-0.049	0.000	0.000	0.000	0.000
218	A	223	PHE	0	-0.008	-0.025	19.519	-0.051	-0.051	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.024	0.031	20.658	0.001	0.001	0.000	0.000	0.000	0.000
220	A	225	GLY	0	-0.012	-0.024	21.674	-0.034	-0.034	0.000	0.000	0.000	0.000
221	A	226	THR	0	0.000	-0.039	22.628	0.019	0.019	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.890	-0.962	22.607	0.055	0.055	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.042	-0.008	17.643	0.026	0.026	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.011	0.008	22.090	0.003	0.003	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.848	-0.905	24.835	0.189	0.189	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.043	0.024	19.305	0.022	0.022	0.000	0.000	0.000	0.000
227	A	232	LEU	0	0.050	0.032	22.208	0.022	0.022	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.908	0.979	24.035	-0.091	-0.091	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.049	-0.024	23.990	0.003	0.003	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.008	0.006	19.631	0.008	0.008	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.054	-0.036	23.846	0.001	0.001	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.956	0.979	26.966	-0.205	-0.205	0.000	0.000	0.000	0.000
233	A	238	LEU	0	-0.016	0.012	24.414	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.005	-0.011	23.305	-0.005	-0.005	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.050	0.033	26.581	-0.011	-0.011	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.039	-0.003	27.943	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.033	0.024	26.815	0.004	0.004	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.061	0.031	29.041	-0.011	-0.011	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.008	-0.016	30.846	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.903	-0.938	28.426	0.079	0.079	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.013	0.001	24.152	-0.007	-0.007	0.000	0.000	0.000	0.000
242	A	247	LEU	0	-0.023	-0.022	27.592	-0.012	-0.012	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.936	0.970	29.975	-0.029	-0.029	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.894	0.967	24.271	-0.076	-0.076	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.026	-0.003	25.168	-0.011	-0.011	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.027	0.020	26.246	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.000	0.002	26.407	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.766	-0.870	28.488	-0.041	-0.041	0.000	0.000	0.000	0.000
249	A	254	SER	0	0.011	-0.003	28.034	0.012	0.012	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.019	0.008	25.938	0.013	0.013	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.838	0.909	27.835	0.059	0.059	0.000	0.000	0.000	0.000
252	A	257	ASN	0	0.063	0.029	30.578	0.021	0.021	0.000	0.000	0.000	0.000
253	A	258	TYR	0	-0.025	0.018	27.935	0.006	0.006	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.014	-0.019	25.965	0.013	0.013	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.082	-0.048	30.087	0.004	0.004	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.037	-0.024	33.165	0.000	0.000	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.070	-0.024	29.866	0.005	0.005	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.015	-0.014	34.264	-0.005	-0.005	0.000	0.000	0.000	0.000
259	A	264	GLN	0	-0.020	-0.009	34.404	0.015	0.015	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.024	-0.036	30.820	0.008	0.008	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.001	0.013	32.689	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.936	0.991	26.916	-0.222	-0.222	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.037	-0.020	29.806	0.000	0.000	0.000	0.000	0.000	0.000
264	A	269	ASN	0	-0.023	-0.019	30.291	0.010	0.010	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.089	0.032	23.382	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.048	0.032	28.935	0.013	0.013	0.000	0.000	0.000	0.000
267	A	272	ASN	0	0.001	0.004	31.038	0.004	0.004	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.057	-0.021	27.098	0.001	0.001	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.030	-0.026	23.565	0.017	0.017	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.019	0.011	28.266	0.008	0.008	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.056	-0.029	30.957	-0.008	-0.008	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.017	0.004	26.017	0.011	0.011	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.090	0.059	25.977	-0.047	-0.047	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.022	-0.004	26.714	0.012	0.012	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.011	-0.001	25.410	-0.009	-0.009	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.031	0.000	22.491	0.009	0.009	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.042	-0.021	22.927	0.011	0.011	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.781	-0.847	24.842	0.285	0.285	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.001	-0.001	18.127	-0.009	-0.009	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.045	0.008	19.638	0.011	0.011	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.965	-0.966	21.495	0.254	0.254	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.813	0.883	21.661	-0.289	-0.289	0.000	0.000	0.000	0.000
283	A	288	MET	0	0.001	0.003	15.274	0.014	0.014	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.058	-0.033	18.013	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	290	VAL	0	-0.003	0.000	20.049	-0.037	-0.037	0.000	0.000	0.000	0.000
286	A	291	LEU	0	0.000	-0.026	20.363	0.004	0.004	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.860	-0.951	20.960	0.102	0.102	0.000	0.000	0.000	0.000
288	A	293	SER	0	-0.011	-0.002	16.777	0.004	0.004	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.846	-0.916	18.199	0.087	0.087	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.738	0.847	20.727	-0.117	-0.117	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.736	0.887	15.099	-0.288	-0.288	0.000	0.000	0.000	0.000
292	A	297	ILE	0	0.024	0.039	17.294	-0.017	-0.017	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.023	-0.004	14.634	0.047	0.047	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.084	0.030	11.174	0.004	0.004	0.000	0.000	0.000	0.000
295	A	300	ALA	0	-0.015	-0.001	13.265	0.001	0.001	0.000	0.000	0.000	0.000
296	A	301	GLN	0	0.021	0.000	15.673	0.004	0.004	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.002	-0.013	15.536	-0.010	-0.010	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.050	-0.013	13.207	0.007	0.007	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.064	0.041	17.068	-0.012	-0.012	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.122	-0.065	20.194	-0.006	-0.006	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.017	-0.007	22.061	0.017	0.017	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.064	-0.042	19.984	0.016	0.016	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.006	0.008	17.191	0.034	0.034	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.002	0.007	21.110	0.000	0.000	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.051	-0.022	23.378	-0.029	-0.029	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.065	-0.067	18.944	0.025	0.025	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.123	-0.061	18.860	-0.027	-0.027	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.818	-0.908	19.261	0.302	0.302	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.050	0.003	19.636	0.001	0.001	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.960	-0.973	20.021	0.185	0.185	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.957	-0.992	17.544	0.434	0.434	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.778	-0.881	14.556	0.518	0.518	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.006	0.007	12.693	-0.050	-0.050	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.053	-0.032	11.517	0.054	0.054	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.015	-0.015	8.236	-0.019	-0.019	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.901	-0.944	10.310	-0.292	-0.292	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.032	0.001	10.691	-0.019	-0.019	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.041	0.012	6.964	-0.296	-0.296	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.861	-0.915	10.348	-0.958	-0.958	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.033	0.004	8.927	-0.387	-0.387	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.028	-0.024	11.474	-0.033	-0.033	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.019	-0.015	7.855	0.033	0.033	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.720	-0.851	8.265	-2.401	-2.401	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.079	-0.015	12.426	0.030	0.030	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.934	0.977	15.447	1.137	1.137	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.900	-0.937	15.959	-1.158	-1.158	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.015	-0.019	16.292	0.071	0.071	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.000	0.000	18.381	-0.039	-0.039	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.011	-0.019	17.172	-0.118	-0.118	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.884	-0.942	17.512	-1.162	-1.162	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.842	-0.924	18.741	-0.976	-0.976	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.019	-0.001	13.120	-0.179	-0.179	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.879	0.920	14.480	1.019	1.019	0.000	0.000	0.000	0.000
334	A	339	SER	0	-0.008	0.014	15.971	-0.121	-0.121	0.000	0.000	0.000	0.000
335	A	340	LEU	0	0.060	0.023	14.364	-0.023	-0.023	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.066	-0.037	11.170	-0.351	-0.351	0.000	0.000	0.000	0.000
337	A	342	TYR	0	-0.001	-0.009	13.577	-0.068	-0.068	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.857	-0.934	15.905	-1.172	-1.172	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.888	-0.921	12.271	-1.956	-1.956	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.035	-0.028	11.284	0.023	0.023	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.028	-0.009	13.193	0.215	0.215	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.071	-0.029	16.485	0.100	0.100	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.056	-0.015	10.909	-0.017	-0.017	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.036	-0.019	14.526	0.152	0.152	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.078	-0.040	13.847	-0.038	-0.038	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.912	-0.943	12.700	-0.045	-0.045	0.000	0.000	0.000	0.000

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