FMO DATABASE

FMODB ID: XV71P

Calculation Name: 3IPH-A-Xray12

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3IPH

Chain ID: A

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	-5773688.135972
FMO2-HF: Nuclear repulsion	5633610.788595
FMO2-HF: Total energy	-140077.347376
FMO2-MP2: Total energy	-140486.588916

3D Structure

Snapshot

Ligand structure

G11

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.
-112.192	-80.407	83.620	-33.957	-81.445	0.012

Interactive mode: IFIE and PIEDA for fragment #347(A:361:G11)

Summations of interaction energy for fragment #347(A:361:G11)

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.
-112.192	-80.407	83.62	-33.957	-81.445	-0.012

Interaction energy analysis for fragmet #347(A:361:G11)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.012 / q_NPA : 0.002

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	0.849	0.903	15.902	0.430	0.430	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.086	0.065	18.972	-0.019	-0.019	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.015	0.009	13.667	-0.010	-0.010	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.036	-0.041	14.515	0.050	0.050	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.921	0.958	16.257	0.296	0.296	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.045	0.017	14.766	0.013	0.013	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.900	-0.940	16.101	-0.238	-0.238	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.003	0.003	11.327	0.021	0.021	0.000	0.000	0.000	0.000
9	A	14	ASN	0	0.000	-0.010	10.370	-0.021	-0.021	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.923	0.957	14.481	0.155	0.155	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.019	-0.002	13.858	-0.019	-0.019	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.011	0.001	15.688	0.008	0.008	0.000	0.000	0.000	0.000
13	A	18	TRP	0	-0.035	-0.024	6.658	-0.093	-0.093	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.895	-0.960	13.109	-0.365	-0.365	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.010	0.010	10.281	-0.106	-0.106	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.025	-0.007	11.707	0.101	0.101	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.863	-0.951	14.123	-0.238	-0.238	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.813	0.894	12.811	0.500	0.500	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.068	-0.071	9.877	0.058	0.058	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.014	0.026	12.674	0.012	0.012	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.021	-0.019	13.142	0.012	0.012	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.013	0.019	9.999	0.019	0.019	0.000	0.000	0.000	0.000
23	A	28	SER	0	-0.010	-0.002	9.442	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.019	-0.012	8.491	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	30	VAL	0	-0.003	0.000	3.949	-0.319	0.055	0.000	-0.023	-0.351	0.000
26	A	31	GLY	0	-0.012	0.003	5.544	-0.550	-0.550	0.000	0.000	0.000	0.000
27	A	32	SER	0	-0.105	-0.074	5.864	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	33	GLY	0	0.113	0.076	5.231	0.116	0.209	-0.001	-0.025	-0.067	0.000
29	A	34	ALA	0	-0.010	-0.011	4.155	-1.668	-1.255	0.000	-0.029	-0.384	0.000
30	A	35	TYR	0	0.000	-0.014	5.505	-0.832	-0.832	0.000	0.000	0.000	0.000
31	A	36	GLY	0	0.062	0.026	7.595	-0.397	-0.397	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.028	0.007	7.517	0.511	0.511	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.060	0.021	2.604	-1.914	-0.315	0.651	-0.518	-1.732	0.003
34	A	39	CYS	0	-0.046	0.001	5.030	-0.540	-0.379	-0.001	-0.007	-0.154	0.000
35	A	40	ALA	0	0.049	0.029	5.509	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	41	ALA	0	-0.001	-0.009	7.107	-0.187	-0.187	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.020	-0.015	9.871	0.180	0.180	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.700	-0.804	10.459	-0.426	-0.426	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.052	-0.051	12.338	0.067	0.067	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.910	0.957	15.095	0.273	0.273	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.002	-0.022	12.476	0.058	0.058	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.002	0.009	15.110	0.065	0.065	0.000	0.000	0.000	0.000
43	A	48	LEU	0	-0.010	-0.002	9.859	0.145	0.145	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.946	0.978	7.628	-1.091	-1.091	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.006	0.002	6.059	0.461	0.461	0.000	0.000	0.000	0.000
46	A	51	ALA	0	-0.010	-0.004	2.246	-0.779	0.577	1.721	-0.827	-2.250	0.005
47	A	52	VAL	0	0.002	-0.001	3.061	-3.481	-2.214	0.378	-0.537	-1.107	-0.006
48	A	53	LYS	1	0.816	0.912	2.365	-1.677	1.605	5.660	-2.645	-6.297	0.027
49	A	54	LYS	1	0.913	0.981	3.792	-0.434	-0.273	0.009	0.020	-0.191	0.000
50	A	55	LEU	0	-0.006	-0.001	5.255	0.490	0.490	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.032	-0.025	8.247	0.179	0.179	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.874	0.927	11.707	0.359	0.359	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.079	0.057	10.908	0.036	0.036	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.066	0.010	12.570	-0.020	-0.020	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.016	0.017	15.900	0.102	0.102	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.036	0.002	16.853	0.035	0.035	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.108	0.045	16.569	-0.069	-0.069	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.009	0.012	13.377	-0.077	-0.077	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.106	-0.064	12.402	-0.029	-0.029	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.056	0.042	11.840	-0.194	-0.194	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.873	0.941	11.618	0.445	0.445	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.918	0.970	8.312	0.690	0.690	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.014	-0.009	7.087	-0.524	-0.524	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.020	0.023	7.654	-0.427	-0.427	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.774	0.856	5.110	1.056	1.056	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.784	-0.902	1.835	-23.891	-26.755	15.208	-5.214	-7.129	-0.061
67	A	72	LEU	0	-0.015	0.004	3.527	-1.403	-0.784	0.019	-0.271	-0.366	-0.002
68	A	73	ARG	1	0.893	0.933	6.150	1.183	1.183	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.024	-0.008	2.923	-0.641	0.189	0.177	-0.178	-0.830	-0.001
70	A	75	LEU	0	-0.021	-0.016	2.067	-1.960	-0.294	4.698	-1.266	-5.098	-0.001
71	A	76	LYS	1	0.757	0.858	4.678	1.558	1.617	0.000	-0.012	-0.047	0.000
72	A	77	HIS	0	-0.062	-0.030	7.708	0.185	0.185	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.067	-0.013	4.974	0.284	0.284	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.947	0.962	8.098	0.320	0.320	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.086	0.045	10.219	0.114	0.114	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.825	-0.910	10.596	0.950	0.950	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.018	-0.011	10.252	0.063	0.063	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.032	-0.008	5.792	0.512	0.512	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.103	-0.026	2.158	-4.595	-2.268	4.072	-1.496	-4.903	0.015
80	A	85	GLY	0	0.103	0.042	4.864	-0.417	-0.209	-0.001	-0.010	-0.197	0.000
81	A	86	LEU	0	-0.083	-0.046	5.340	-0.699	-0.699	0.000	0.000	0.000	0.000
82	A	87	LEU	0	-0.009	-0.010	6.964	0.346	0.346	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.817	-0.878	7.509	-0.719	-0.719	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.002	0.012	7.186	-0.614	-0.614	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.026	-0.006	8.488	0.312	0.312	0.000	0.000	0.000	0.000
86	A	91	THR	0	0.012	-0.017	10.507	-0.101	-0.101	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.012	-0.010	13.286	0.044	0.044	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.059	0.004	16.231	0.062	0.062	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.922	0.920	18.393	0.322	0.322	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.021	-0.008	20.960	0.018	0.018	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.060	0.028	19.711	-0.037	-0.037	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.907	-0.966	20.799	-0.407	-0.407	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.878	-0.901	20.285	-0.397	-0.397	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.073	-0.035	12.938	-0.044	-0.044	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.042	-0.040	16.215	-0.026	-0.026	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.956	-0.967	12.324	-0.674	-0.674	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.032	0.000	7.394	0.015	0.015	0.000	0.000	0.000	0.000
98	A	103	TYR	0	-0.004	-0.001	6.801	0.078	0.078	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.026	0.010	2.450	-1.252	0.005	0.577	-0.314	-1.519	-0.002
100	A	105	VAL	0	0.018	0.017	2.946	-2.766	-1.155	0.205	-0.827	-0.989	-0.009
101	A	106	THR	0	0.041	0.018	2.349	-6.741	-4.402	6.419	-2.500	-6.258	-0.022
102	A	107	HIS	0	0.069	0.023	4.219	0.047	0.589	-0.001	-0.047	-0.494	0.000
103	A	108	LEU	0	-0.040	-0.011	2.645	-8.036	-3.474	1.977	-2.127	-4.412	0.001
104	A	109	MET	0	-0.010	-0.005	1.850	-11.491	-14.547	13.945	-4.456	-6.433	0.046
105	A	110	GLY	0	-0.001	-0.007	2.286	-8.042	-5.836	2.453	-1.712	-2.946	-0.027
106	A	111	ALA	0	-0.005	0.009	2.737	-2.750	-1.739	0.872	-0.457	-1.426	-0.002
107	A	112	ASP	-1	-0.810	-0.909	2.165	-0.929	0.448	2.249	-0.414	-3.212	-0.011
108	A	113	LEU	0	0.061	0.013	3.635	-0.515	-0.361	0.031	0.023	-0.208	0.000
109	A	114	ASN	0	-0.019	-0.003	6.502	-0.013	-0.013	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.076	-0.050	3.865	-0.808	-0.510	0.002	-0.058	-0.241	0.000
111	A	116	ILE	0	0.023	0.027	6.930	-0.018	-0.018	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.009	-0.001	9.448	-0.058	-0.058	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.876	0.947	10.048	-0.062	-0.062	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.113	-0.059	10.281	-0.032	-0.032	0.000	0.000	0.000	0.000
115	A	120	GLN	0	0.053	0.035	10.927	0.024	0.024	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.896	0.951	14.482	-0.228	-0.228	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.058	0.033	13.355	0.017	0.017	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.010	-0.011	17.447	-0.036	-0.036	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.742	-0.857	19.560	0.454	0.454	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.808	-0.872	20.701	0.544	0.544	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.082	0.045	15.906	0.027	0.027	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.030	-0.018	16.426	0.089	0.089	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.005	0.011	17.425	0.074	0.074	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.083	0.047	14.271	0.055	0.055	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.010	-0.008	10.873	0.114	0.114	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.024	-0.031	13.953	0.140	0.140	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.031	-0.032	16.127	0.064	0.064	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.013	-0.002	12.604	0.148	0.148	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.036	-0.006	11.624	0.126	0.126	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.016	-0.022	12.907	0.007	0.007	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.801	0.896	15.094	-0.857	-0.857	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.011	-0.002	11.031	-0.065	-0.065	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.044	-0.035	9.554	-0.104	-0.104	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.903	0.962	11.523	-0.569	-0.569	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.042	0.051	9.332	-0.133	-0.133	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.029	0.026	6.502	-0.128	-0.128	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.114	-0.082	9.545	-0.205	-0.205	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.083	-0.050	12.339	-0.102	-0.102	0.000	0.000	0.000	0.000
139	A	144	ALA	0	-0.005	0.005	10.540	-0.062	-0.062	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.928	-0.965	12.045	-0.135	-0.135	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.031	-0.002	6.030	-0.141	-0.141	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.019	-0.022	9.070	0.194	0.194	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.010	-0.015	6.198	-1.260	-1.260	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.846	0.915	7.706	-0.281	-0.281	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.944	-0.993	8.190	1.052	1.052	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.030	0.038	8.973	0.377	0.377	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.901	0.944	9.713	-1.663	-1.663	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.061	0.029	8.728	0.410	0.410	0.000	0.000	0.000	0.000
149	A	154	SER	0	0.016	-0.010	5.649	0.065	0.065	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.085	-0.038	4.876	-0.695	-0.554	-0.001	-0.007	-0.133	0.000
151	A	156	LEU	0	0.018	0.025	5.617	1.109	1.109	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.028	0.007	2.461	-1.923	-0.663	0.498	-0.426	-1.332	0.004
153	A	158	VAL	0	-0.022	-0.007	3.987	-0.623	-0.445	0.003	0.000	-0.181	0.000
154	A	159	ASN	0	-0.049	-0.044	5.499	-0.031	-0.031	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.969	-0.994	7.717	0.586	0.586	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.892	-0.928	10.358	0.754	0.754	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.094	-0.062	10.591	-0.100	-0.100	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.837	-0.890	10.950	1.302	1.302	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.026	-0.011	8.123	0.505	0.505	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.860	0.925	5.077	-2.525	-2.525	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.014	-0.003	5.958	0.576	0.576	0.000	0.000	0.000	0.000
162	A	167	LEU	0	0.015	0.006	2.619	-4.828	0.337	2.073	-1.660	-5.578	0.015
163	A	168	ASP	-1	-0.844	-0.945	1.819	-5.438	-7.504	14.195	-5.648	-6.481	0.030
164	A	169	PHE	0	0.018	0.025	2.529	-5.748	-4.868	1.744	1.362	-3.987	-0.009
165	A	170	GLY	0	0.046	0.008	2.877	-4.652	-2.956	0.340	-0.837	-1.198	-0.010
166	A	171	LEU	0	-0.058	-0.029	2.295	-1.115	-0.486	3.450	-0.810	-3.269	0.005
167	A	172	ALA	0	-0.036	-0.014	5.058	0.136	0.186	-0.001	-0.004	-0.045	0.000
168	A	173	ARG	1	0.775	0.878	4.858	-2.549	-2.549	0.000	0.000	0.000	0.000
169	A	174	HIS	0	-0.010	-0.009	8.835	0.127	0.127	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.013	-0.022	12.313	-0.070	-0.070	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.865	-0.938	16.048	0.087	0.087	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.924	-0.962	19.388	0.097	0.097	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.852	-0.909	14.022	0.214	0.214	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.076	0.012	13.425	0.057	0.057	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.021	-0.011	18.207	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.014	0.014	21.712	0.002	0.002	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.012	-0.010	20.006	0.024	0.024	0.000	0.000	0.000	0.000
178	A	183	VAL	0	0.004	0.012	17.367	-0.010	-0.010	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.065	0.019	13.214	0.024	0.024	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.111	-0.091	13.770	0.115	0.115	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.850	0.902	14.902	-0.213	-0.213	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.051	-0.004	15.788	0.012	0.012	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.034	-0.058	13.640	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.930	0.990	12.243	-0.450	-0.450	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.047	0.025	16.877	-0.043	-0.043	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.021	0.008	18.899	-0.022	-0.022	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.744	-0.850	19.614	0.271	0.271	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.016	-0.006	14.506	-0.034	-0.034	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.088	-0.021	18.781	-0.016	-0.016	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.015	-0.026	19.976	-0.026	-0.026	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.040	-0.011	21.212	-0.016	-0.016	0.000	0.000	0.000	0.000
192	A	197	TRP	0	0.002	-0.012	22.169	-0.012	-0.012	0.000	0.000	0.000	0.000
193	A	198	MET	0	0.001	-0.007	22.296	-0.009	-0.009	0.000	0.000	0.000	0.000
194	A	199	HIS	0	-0.003	0.022	18.195	-0.018	-0.018	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.032	0.009	13.626	0.014	0.014	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.057	0.007	15.936	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.111	0.042	13.512	0.015	0.015	0.000	0.000	0.000	0.000
198	A	203	THR	0	0.013	0.011	14.558	0.091	0.091	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.048	-0.029	13.241	0.034	0.034	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.678	-0.818	10.708	0.861	0.861	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.012	0.002	13.570	0.096	0.096	0.000	0.000	0.000	0.000
202	A	207	TRP	0	0.002	0.015	16.722	-0.017	-0.017	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.013	-0.022	13.877	-0.010	-0.010	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.014	0.009	14.376	0.042	0.042	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.037	0.016	16.501	-0.024	-0.024	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.082	-0.043	17.302	-0.049	-0.049	0.000	0.000	0.000	0.000
207	A	212	ILE	0	-0.002	0.011	11.984	-0.033	-0.033	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.020	0.023	15.176	-0.029	-0.029	0.000	0.000	0.000	0.000
209	A	214	ALA	0	-0.015	-0.009	17.482	-0.048	-0.048	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.832	-0.885	14.296	0.479	0.479	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.046	-0.021	12.442	-0.034	-0.034	0.000	0.000	0.000	0.000
212	A	217	LEU	0	-0.029	0.000	16.292	-0.044	-0.044	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.050	-0.018	19.855	-0.043	-0.043	0.000	0.000	0.000	0.000
214	A	219	GLY	0	-0.004	0.004	17.028	-0.037	-0.037	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.867	0.925	17.182	-0.245	-0.245	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.027	0.022	16.582	0.010	0.010	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.024	0.015	18.353	-0.032	-0.032	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.010	-0.010	20.320	-0.040	-0.040	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.009	0.008	20.070	0.011	0.011	0.000	0.000	0.000	0.000
220	A	225	GLY	0	-0.013	-0.019	21.279	-0.029	-0.029	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.052	-0.063	22.732	0.004	0.004	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.837	-0.910	24.721	0.122	0.122	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.070	0.021	20.635	0.013	0.013	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.031	-0.006	24.667	0.007	0.007	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.823	-0.896	26.850	0.172	0.172	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.032	-0.006	20.217	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	232	LEU	0	-0.013	-0.001	25.731	0.012	0.012	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.926	0.956	27.043	-0.115	-0.115	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.009	0.003	24.893	0.000	0.000	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.018	0.015	23.113	0.005	0.005	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.014	-0.015	27.261	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.936	0.982	30.289	-0.175	-0.175	0.000	0.000	0.000	0.000
233	A	238	LEU	0	0.005	0.004	26.064	-0.007	-0.007	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.019	-0.028	26.661	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.007	0.022	30.059	-0.007	-0.007	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.018	-0.010	31.172	0.007	0.007	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.029	0.005	30.116	0.001	0.001	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.026	0.024	32.117	-0.009	-0.009	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.010	-0.020	34.000	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.862	-0.928	31.933	0.114	0.114	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.031	0.017	26.966	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.027	0.010	30.110	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.908	0.953	31.871	-0.065	-0.065	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.804	0.885	27.840	-0.138	-0.138	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.043	0.008	27.344	0.000	0.000	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.028	0.014	26.460	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.040	0.039	26.948	-0.013	-0.013	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.786	-0.910	28.874	0.042	0.042	0.000	0.000	0.000	0.000
249	A	254	SER	0	-0.043	-0.010	30.155	0.006	0.006	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.032	0.010	27.620	0.005	0.005	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.790	0.885	29.684	-0.048	-0.048	0.000	0.000	0.000	0.000
252	A	257	ASN	0	-0.002	-0.008	32.136	0.003	0.003	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.018	0.014	30.370	0.005	0.005	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.009	0.023	29.136	0.003	0.003	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.020	-0.023	32.697	0.002	0.002	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.110	-0.056	35.522	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.040	-0.015	32.163	0.000	0.000	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.020	-0.014	36.752	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	264	GLN	0	-0.021	-0.013	37.477	0.010	0.010	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.017	-0.008	33.566	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.013	0.012	35.898	0.004	0.004	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.872	0.924	31.076	-0.211	-0.211	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.058	-0.019	31.950	-0.008	-0.008	0.000	0.000	0.000	0.000
264	A	269	ASN	0	0.016	0.005	33.022	0.019	0.019	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.108	0.033	26.481	-0.005	-0.005	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.032	0.024	29.583	0.010	0.010	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.052	-0.036	31.772	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.058	-0.017	26.859	-0.007	-0.007	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.033	-0.016	23.033	0.007	0.007	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.020	0.014	27.450	0.003	0.003	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.033	-0.015	28.073	0.007	0.007	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.012	0.007	25.524	0.009	0.009	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.024	0.010	25.969	-0.037	-0.037	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.041	0.007	27.634	0.010	0.010	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.001	0.000	27.701	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.032	0.018	23.463	0.015	0.015	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.028	-0.022	25.194	0.011	0.011	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.784	-0.876	27.389	0.273	0.273	0.000	0.000	0.000	0.000
279	A	284	LEU	0	-0.006	0.002	22.182	-0.004	-0.004	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.038	0.002	21.232	0.010	0.010	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.891	-0.936	24.688	0.230	0.230	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.825	0.906	25.636	-0.283	-0.283	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.005	0.010	19.288	0.001	0.001	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.049	-0.010	21.675	0.005	0.005	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.021	0.019	23.856	-0.036	-0.036	0.000	0.000	0.000	0.000
286	A	291	LEU	0	-0.013	-0.005	24.017	0.012	0.012	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.842	-0.923	24.602	0.162	0.162	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.062	0.020	20.624	0.005	0.005	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.878	-0.918	22.307	0.150	0.150	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.777	0.867	24.612	-0.148	-0.148	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.700	0.835	19.143	-0.322	-0.322	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.010	0.020	21.146	-0.015	-0.015	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.027	-0.010	19.041	0.038	0.038	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.081	0.030	15.450	0.001	0.001	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.013	0.000	17.578	0.007	0.007	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.004	-0.001	19.828	0.001	0.001	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.018	-0.013	19.932	-0.014	-0.014	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.013	0.001	17.495	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.034	0.034	21.610	-0.010	-0.010	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.098	-0.044	24.595	-0.018	-0.018	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.024	-0.009	26.453	0.016	0.016	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.096	-0.090	20.897	0.008	0.008	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.020	-0.001	19.829	0.027	0.027	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.030	0.004	24.280	0.008	0.008	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.128	-0.096	23.460	-0.029	-0.029	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.042	-0.045	20.132	0.029	0.029	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.121	-0.068	22.991	-0.022	-0.022	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.811	-0.901	23.359	0.324	0.324	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.072	-0.027	23.313	0.017	0.017	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.994	-0.982	23.814	0.229	0.229	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.879	-0.951	20.589	0.501	0.501	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.800	-0.862	18.428	0.589	0.589	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.018	0.007	16.037	-0.046	-0.046	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.038	-0.021	15.668	0.062	0.062	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.014	-0.017	12.293	-0.005	-0.005	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.900	-0.937	14.335	-0.070	-0.070	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.024	-0.027	14.503	-0.022	-0.022	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.016	0.019	7.569	-0.159	-0.159	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.858	-0.908	13.147	-0.381	-0.381	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.040	0.005	10.373	-0.221	-0.221	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.018	-0.016	12.748	0.003	0.003	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.029	-0.023	8.515	0.045	0.045	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.712	-0.841	9.179	-0.894	-0.894	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.108	-0.031	13.435	0.042	0.042	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.947	0.986	16.402	0.504	0.504	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.918	-0.951	17.304	-0.357	-0.357	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.019	-0.022	17.048	0.016	0.016	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.002	-0.003	19.668	-0.006	-0.006	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.007	-0.014	18.426	-0.044	-0.044	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.875	-0.945	18.423	-0.497	-0.497	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.886	-0.933	19.982	-0.399	-0.399	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.021	-0.007	13.621	-0.077	-0.077	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.938	0.990	14.886	0.436	0.436	0.000	0.000	0.000	0.000
334	A	339	SER	0	-0.007	-0.006	16.456	-0.067	-0.067	0.000	0.000	0.000	0.000
335	A	340	LEU	0	0.044	0.028	14.883	-0.026	-0.026	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.054	-0.056	11.008	-0.127	-0.127	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.014	-0.004	13.320	-0.063	-0.063	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.849	-0.928	16.050	-0.579	-0.579	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.904	-0.945	11.388	-0.944	-0.944	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.026	-0.012	11.026	-0.064	-0.064	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.059	-0.017	13.218	0.048	0.048	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.044	-0.022	15.723	0.053	0.053	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.044	-0.012	10.953	0.000	0.000	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.036	-0.021	14.338	0.079	0.079	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.084	-0.043	13.534	-0.025	-0.025	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.913	-0.940	11.363	-0.106	-0.106	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(A:361:G11)