FMO DATABASE

FMODB ID: P7YKP

Calculation Name: 3IPH-A-Xray9

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: 2017-05-17

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	-5773662.738748
FMO2-HF: Nuclear repulsion	5633585.641575
FMO2-HF: Total energy	-140077.097173
FMO2-MP2: Total energy	-140486.668531

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.
-112.023	-79.551	82.124	-33.833	-80.764	0.010

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.
-112.023	-79.551	82.124	-33.833	-80.764	-0.01

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 : -0.007 / q_NPA : 0.008

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	0.850	0.903	15.881	0.445	0.445	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.083	0.064	18.966	-0.017	-0.017	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.018	0.010	13.664	-0.012	-0.012	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.037	-0.040	14.509	0.053	0.053	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.920	0.955	16.246	0.298	0.298	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.043	0.016	14.752	0.010	0.010	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.891	-0.927	16.090	-0.233	-0.233	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.007	0.008	11.307	0.020	0.020	0.000	0.000	0.000	0.000
9	A	14	ASN	0	0.006	-0.006	10.314	-0.020	-0.020	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.916	0.949	14.471	0.147	0.147	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.029	-0.006	13.848	-0.017	-0.017	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.012	0.000	15.674	0.005	0.005	0.000	0.000	0.000	0.000
13	A	18	TRP	0	-0.040	-0.031	6.634	-0.089	-0.089	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.894	-0.958	13.111	-0.371	-0.371	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.012	0.009	10.270	-0.106	-0.106	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.026	-0.006	11.711	0.103	0.103	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.865	-0.952	14.112	-0.258	-0.258	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.810	0.885	12.775	0.538	0.538	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.063	-0.062	9.848	0.048	0.048	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.017	0.029	12.661	0.016	0.016	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.038	-0.026	13.119	0.038	0.038	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.024	0.023	9.983	0.011	0.011	0.000	0.000	0.000	0.000
23	A	28	SER	0	-0.011	-0.003	9.425	0.015	0.015	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.016	-0.009	8.482	-0.037	-0.037	0.000	0.000	0.000	0.000
25	A	30	VAL	0	-0.004	0.000	3.948	-0.324	0.052	0.001	-0.024	-0.352	0.000
26	A	31	GLY	0	-0.016	0.002	5.560	-0.480	-0.480	0.000	0.000	0.000	0.000
27	A	32	SER	0	-0.118	-0.072	5.857	0.070	0.070	0.000	0.000	0.000	0.000
28	A	33	GLY	0	0.130	0.075	5.251	0.142	0.233	-0.001	-0.026	-0.064	0.000
29	A	34	ALA	0	0.007	0.002	4.147	-1.694	-1.268	0.000	-0.031	-0.395	0.000
30	A	35	TYR	0	0.002	0.017	5.585	-0.660	-0.660	0.000	0.000	0.000	0.000
31	A	36	GLY	0	0.060	0.025	7.569	-0.418	-0.418	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.024	0.012	7.525	0.521	0.521	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.065	0.023	2.549	-1.907	-0.306	0.679	-0.534	-1.747	0.003
34	A	39	CYS	0	-0.053	-0.003	5.021	-0.533	-0.371	-0.001	-0.007	-0.155	0.000
35	A	40	ALA	0	0.053	0.029	5.491	-0.054	-0.054	0.000	0.000	0.000	0.000
36	A	41	ALA	0	-0.005	-0.011	7.092	-0.139	-0.139	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.003	-0.006	9.849	0.170	0.170	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.701	-0.799	10.431	-0.472	-0.472	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.040	-0.043	12.320	0.072	0.072	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.901	0.952	15.065	0.303	0.303	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.002	-0.022	12.404	0.060	0.060	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.005	0.009	15.120	0.067	0.067	0.000	0.000	0.000	0.000
43	A	48	LEU	0	-0.007	-0.004	9.834	0.142	0.142	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.944	0.979	7.598	-0.998	-0.998	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.008	0.003	6.041	0.444	0.444	0.000	0.000	0.000	0.000
46	A	51	ALA	0	-0.013	-0.007	2.227	-0.857	0.492	1.804	-0.859	-2.294	0.005
47	A	52	VAL	0	0.003	0.000	3.039	-3.469	-2.181	0.391	-0.555	-1.123	-0.006
48	A	53	LYS	1	0.756	0.810	2.357	-2.404	0.833	5.761	-2.679	-6.320	0.026
49	A	54	LYS	1	0.911	0.977	3.787	-0.452	-0.289	0.009	0.021	-0.193	0.000
50	A	55	LEU	0	-0.005	-0.002	5.224	0.503	0.503	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.043	-0.025	8.234	0.154	0.154	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.885	0.924	11.696	0.331	0.331	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.081	0.057	10.886	0.037	0.037	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.065	0.009	12.555	-0.023	-0.023	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.020	0.018	15.924	0.100	0.100	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.036	0.001	16.891	0.033	0.033	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.112	0.047	16.613	-0.067	-0.067	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.010	0.013	13.391	-0.077	-0.077	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.100	-0.061	12.447	-0.030	-0.030	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.059	0.047	11.887	-0.190	-0.190	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.860	0.934	11.643	0.443	0.443	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.907	0.958	8.344	0.620	0.620	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.008	-0.005	7.133	-0.497	-0.497	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.020	0.023	7.689	-0.425	-0.425	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.768	0.846	5.124	1.063	1.063	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.759	-0.855	1.878	-22.588	-24.974	13.899	-4.579	-6.935	-0.053
67	A	72	LEU	0	-0.010	0.005	3.546	-1.422	-0.836	0.018	-0.253	-0.352	-0.002
68	A	73	ARG	1	0.892	0.928	6.167	1.163	1.163	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.022	-0.006	2.914	-0.657	0.189	0.183	-0.183	-0.845	-0.001
70	A	75	LEU	0	-0.021	-0.015	2.028	-1.929	-0.454	5.119	-1.358	-5.236	-0.001
71	A	76	LYS	1	0.747	0.843	4.657	1.600	1.663	0.000	-0.013	-0.050	0.000
72	A	77	HIS	0	-0.061	-0.028	7.626	0.192	0.192	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.067	-0.011	5.000	0.295	0.295	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.944	0.959	8.098	0.347	0.347	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.084	0.045	10.241	0.120	0.120	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.823	-0.908	10.611	0.923	0.923	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.016	-0.009	10.236	0.062	0.062	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.032	-0.008	5.796	0.520	0.520	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.108	-0.029	2.132	-4.670	-2.441	4.325	-1.558	-4.996	0.015
80	A	85	GLY	0	0.103	0.044	4.869	-0.417	-0.211	-0.001	-0.010	-0.195	0.000
81	A	86	LEU	0	-0.075	-0.045	5.312	-0.727	-0.727	0.000	0.000	0.000	0.000
82	A	87	LEU	0	-0.011	-0.012	6.956	0.350	0.350	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.824	-0.889	7.522	-0.745	-0.745	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.007	0.016	7.172	-0.608	-0.608	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.018	-0.007	8.478	0.310	0.310	0.000	0.000	0.000	0.000
86	A	91	THR	0	0.006	-0.018	10.486	-0.094	-0.094	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.008	-0.010	13.266	0.042	0.042	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.061	0.002	16.228	0.061	0.061	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.917	0.907	18.372	0.326	0.326	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.018	-0.008	20.889	0.017	0.017	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.061	0.029	19.651	-0.035	-0.035	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.906	-0.964	20.780	-0.405	-0.405	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.875	-0.888	20.260	-0.396	-0.396	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.079	-0.038	12.915	-0.044	-0.044	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.036	-0.038	16.197	-0.023	-0.023	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.955	-0.966	12.312	-0.653	-0.653	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.027	0.000	7.369	0.011	0.011	0.000	0.000	0.000	0.000
98	A	103	TYR	0	-0.003	0.000	6.795	0.093	0.093	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.025	0.009	2.412	-1.276	-0.022	0.651	-0.338	-1.566	-0.002
100	A	105	VAL	0	0.020	0.019	2.944	-2.758	-1.134	0.208	-0.833	-0.999	-0.009
101	A	106	THR	0	0.036	0.014	2.352	-6.534	-4.191	6.468	-2.519	-6.291	-0.022
102	A	107	HIS	0	0.072	0.026	4.221	-0.040	0.505	-0.001	-0.049	-0.496	0.000
103	A	108	LEU	0	-0.042	-0.009	2.636	-7.909	-3.398	2.022	-2.113	-4.420	0.001
104	A	109	MET	0	-0.008	-0.006	1.839	-11.432	-14.710	14.410	-4.652	-6.480	0.046
105	A	110	GLY	0	-0.005	-0.008	2.273	-8.455	-6.236	2.577	-1.796	-3.000	-0.029
106	A	111	ALA	0	-0.007	0.006	2.747	-2.615	-1.607	0.884	-0.455	-1.437	-0.002
107	A	112	ASP	-1	-0.818	-0.911	2.144	-0.947	0.456	2.336	-0.458	-3.281	-0.012
108	A	113	LEU	0	0.062	0.014	3.624	-0.509	-0.355	0.032	0.025	-0.211	0.000
109	A	114	ASN	0	-0.009	0.001	6.542	-0.042	-0.042	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.060	-0.042	3.876	-0.729	-0.432	0.002	-0.057	-0.242	0.000
111	A	116	ILE	0	0.029	0.035	6.909	-0.025	-0.025	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.007	-0.001	9.447	-0.065	-0.065	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.876	0.944	10.045	-0.120	-0.120	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.098	-0.050	10.087	-0.028	-0.028	0.000	0.000	0.000	0.000
115	A	120	GLN	0	0.024	0.017	10.893	0.017	0.017	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.890	0.947	14.490	-0.238	-0.238	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.058	0.031	13.338	0.017	0.017	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.013	-0.013	17.444	-0.036	-0.036	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.741	-0.854	19.563	0.459	0.459	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.821	-0.885	20.709	0.546	0.546	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.091	0.049	15.907	0.029	0.029	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.031	-0.018	16.437	0.090	0.090	0.000	0.000	0.000	0.000
123	A	128	GLN	0	0.001	0.008	17.437	0.075	0.075	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.082	0.048	14.285	0.055	0.055	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.015	-0.010	10.899	0.116	0.116	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.022	-0.031	13.973	0.141	0.141	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.033	-0.036	16.144	0.062	0.062	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.015	-0.004	12.545	0.133	0.133	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.039	-0.007	11.627	0.125	0.125	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.016	-0.021	12.930	0.004	0.004	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.796	0.890	15.114	-0.846	-0.846	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.011	-0.002	11.078	-0.067	-0.067	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.043	-0.034	9.556	-0.106	-0.106	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.893	0.955	11.539	-0.563	-0.563	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.046	0.052	9.336	-0.140	-0.140	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.029	0.020	6.550	-0.135	-0.135	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.112	-0.082	9.552	-0.212	-0.212	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.086	-0.042	12.337	-0.099	-0.099	0.000	0.000	0.000	0.000
139	A	144	ALA	0	-0.004	0.003	10.529	-0.061	-0.061	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.927	-0.963	12.017	-0.157	-0.157	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.032	-0.002	5.995	-0.149	-0.149	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.018	-0.022	9.075	0.202	0.202	0.000	0.000	0.000	0.000
143	A	148	HIS	0	0.000	-0.011	6.301	-1.300	-1.300	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.778	0.886	7.693	-0.279	-0.279	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.932	-0.984	8.177	1.086	1.086	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.028	0.037	8.976	0.386	0.386	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.887	0.936	9.688	-1.703	-1.703	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.066	0.031	8.719	0.417	0.417	0.000	0.000	0.000	0.000
149	A	154	SER	0	0.011	-0.011	5.632	0.089	0.089	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.075	-0.032	4.866	-0.621	-0.480	-0.001	-0.007	-0.133	0.000
151	A	156	LEU	0	0.017	0.024	5.694	1.096	1.096	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.029	0.008	2.562	-1.944	-0.652	0.406	-0.423	-1.275	0.004
153	A	158	VAL	0	-0.016	-0.004	3.998	-0.738	-0.560	0.002	0.000	-0.180	0.000
154	A	159	ASN	0	-0.052	-0.046	5.492	-0.060	-0.060	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.973	-0.996	7.706	0.568	0.568	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.877	-0.921	10.341	0.737	0.737	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.092	-0.060	10.603	-0.090	-0.090	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.840	-0.890	10.930	1.305	1.305	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.024	-0.009	8.141	0.505	0.505	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.850	0.919	5.044	-2.462	-2.462	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.013	-0.003	5.973	0.597	0.597	0.000	0.000	0.000	0.000
162	A	167	LEU	0	0.015	0.005	2.594	-4.718	0.369	2.138	-1.633	-5.591	0.014
163	A	168	ASP	-1	-0.855	-0.935	1.820	-5.194	-7.296	14.478	-5.816	-6.560	0.032
164	A	169	PHE	0	-0.001	0.008	2.585	-6.170	-5.225	1.727	1.316	-3.988	-0.009
165	A	170	GLY	0	0.044	0.014	2.840	-5.122	-3.331	0.373	-0.896	-1.269	-0.011
166	A	171	LEU	0	-0.037	-0.019	2.495	-1.465	-0.117	1.226	-0.481	-2.093	0.003
167	A	172	ALA	0	0.018	-0.016	5.542	0.250	0.250	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.849	0.914	5.697	-2.213	-2.213	0.000	0.000	0.000	0.000
169	A	174	HIS	0	-0.036	-0.027	9.248	0.133	0.133	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.045	-0.014	12.522	-0.066	-0.066	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.856	-0.938	16.109	0.104	0.104	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.925	-0.962	19.380	0.120	0.120	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.855	-0.929	14.069	0.260	0.260	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.066	0.010	13.425	0.053	0.053	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.029	-0.015	18.212	-0.008	-0.008	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.010	0.016	21.668	0.003	0.003	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.009	-0.010	19.984	0.024	0.024	0.000	0.000	0.000	0.000
178	A	183	VAL	0	0.006	0.010	17.317	-0.008	-0.008	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.069	0.022	13.166	0.023	0.023	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.111	-0.084	13.711	0.114	0.114	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.850	0.898	14.910	-0.235	-0.235	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.050	-0.003	15.755	0.007	0.007	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.035	-0.060	13.615	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.924	0.989	12.230	-0.461	-0.461	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.045	0.022	16.858	-0.044	-0.044	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.024	0.013	18.886	-0.022	-0.022	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.745	-0.845	19.573	0.270	0.270	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.018	-0.007	14.463	-0.034	-0.034	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.085	-0.020	18.742	-0.015	-0.015	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.011	-0.025	19.951	-0.026	-0.026	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.044	-0.011	21.174	-0.017	-0.017	0.000	0.000	0.000	0.000
192	A	197	TRP	0	0.007	-0.012	22.125	-0.012	-0.012	0.000	0.000	0.000	0.000
193	A	198	MET	0	0.000	-0.008	22.262	-0.009	-0.009	0.000	0.000	0.000	0.000
194	A	199	HIS	0	-0.004	0.021	18.203	-0.018	-0.018	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.032	0.017	13.593	0.019	0.019	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.058	0.007	15.905	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.109	0.045	13.493	0.013	0.013	0.000	0.000	0.000	0.000
198	A	203	THR	0	0.018	0.015	14.544	0.093	0.093	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.050	-0.030	13.211	0.036	0.036	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.678	-0.813	10.701	0.844	0.844	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.011	0.001	13.566	0.099	0.099	0.000	0.000	0.000	0.000
202	A	207	TRP	0	0.001	0.015	16.724	-0.013	-0.013	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.011	-0.020	13.856	-0.010	-0.010	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.016	0.009	14.391	0.046	0.046	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.031	0.016	16.512	-0.023	-0.023	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.077	-0.042	17.308	-0.049	-0.049	0.000	0.000	0.000	0.000
207	A	212	ILE	0	-0.002	0.012	11.971	-0.030	-0.030	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.016	0.020	15.173	-0.030	-0.030	0.000	0.000	0.000	0.000
209	A	214	ALA	0	-0.012	-0.009	17.484	-0.048	-0.048	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.830	-0.883	14.276	0.508	0.508	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.044	-0.023	12.433	-0.033	-0.033	0.000	0.000	0.000	0.000
212	A	217	LEU	0	-0.028	0.000	16.286	-0.045	-0.045	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.054	-0.019	19.748	-0.045	-0.045	0.000	0.000	0.000	0.000
214	A	219	GLY	0	-0.006	0.003	17.021	-0.038	-0.038	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.872	0.927	17.167	-0.262	-0.262	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.020	0.020	16.559	0.009	0.009	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.029	0.018	18.332	-0.033	-0.033	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.008	-0.013	20.292	-0.042	-0.042	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.010	0.010	20.036	0.012	0.012	0.000	0.000	0.000	0.000
220	A	225	GLY	0	-0.017	-0.021	21.256	-0.030	-0.030	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.042	-0.064	22.706	0.006	0.006	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.847	-0.913	24.718	0.134	0.134	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.068	0.022	20.562	0.012	0.012	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.028	-0.005	24.662	0.007	0.007	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.824	-0.894	26.825	0.184	0.184	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.038	-0.003	20.208	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	232	LEU	0	-0.013	-0.001	25.712	0.011	0.011	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.926	0.956	27.032	-0.123	-0.123	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.007	0.004	24.854	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.017	0.016	23.062	0.005	0.005	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.011	-0.014	27.249	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.932	0.980	30.268	-0.183	-0.183	0.000	0.000	0.000	0.000
233	A	238	LEU	0	0.008	0.005	26.019	-0.007	-0.007	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.021	-0.027	26.647	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.001	0.018	30.055	-0.007	-0.007	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.014	-0.010	31.163	0.007	0.007	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.026	0.004	30.095	0.001	0.001	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.025	0.024	32.103	-0.009	-0.009	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.013	-0.019	33.983	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.829	-0.872	31.898	0.114	0.114	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.034	0.018	26.936	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.029	0.012	30.089	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.905	0.951	31.847	-0.066	-0.066	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.794	0.869	27.823	-0.137	-0.137	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.046	0.007	27.313	0.000	0.000	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.027	0.014	26.451	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.037	0.037	26.891	-0.013	-0.013	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.781	-0.906	28.822	0.044	0.044	0.000	0.000	0.000	0.000
249	A	254	SER	0	-0.046	-0.012	30.102	0.006	0.006	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.031	0.007	27.569	0.005	0.005	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.792	0.888	29.644	-0.049	-0.049	0.000	0.000	0.000	0.000
252	A	257	ASN	0	-0.001	-0.008	32.093	0.003	0.003	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.018	0.013	30.333	0.006	0.006	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.005	0.022	29.080	0.004	0.004	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.015	-0.022	32.666	0.002	0.002	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.114	-0.057	35.513	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.037	-0.015	32.122	0.000	0.000	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.024	-0.016	36.730	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	264	GLN	0	-0.017	-0.012	37.459	0.010	0.010	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.018	-0.009	33.561	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.015	0.013	35.890	0.004	0.004	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.858	0.907	31.090	-0.215	-0.215	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.055	-0.016	31.901	-0.008	-0.008	0.000	0.000	0.000	0.000
264	A	269	ASN	0	0.013	0.003	33.017	0.019	0.019	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.112	0.035	26.472	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.034	0.024	29.577	0.010	0.010	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.050	-0.035	31.768	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.056	-0.017	26.843	-0.007	-0.007	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.036	-0.016	23.023	0.009	0.009	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.019	0.014	27.442	0.002	0.002	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.035	-0.017	28.064	0.007	0.007	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.010	0.006	25.530	0.009	0.009	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.016	0.005	25.975	-0.039	-0.039	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.041	0.009	27.638	0.010	0.010	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.004	0.001	27.703	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.035	0.018	23.438	0.015	0.015	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.028	-0.021	25.200	0.011	0.011	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.776	-0.861	27.392	0.273	0.273	0.000	0.000	0.000	0.000
279	A	284	LEU	0	-0.008	0.000	22.179	-0.004	-0.004	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.044	0.002	21.222	0.008	0.008	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.880	-0.921	24.693	0.233	0.233	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.812	0.892	25.641	-0.285	-0.285	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.005	0.010	19.251	0.002	0.002	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.051	-0.010	21.667	0.005	0.005	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.022	0.019	23.842	-0.036	-0.036	0.000	0.000	0.000	0.000
286	A	291	LEU	0	-0.014	-0.002	24.009	0.013	0.013	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.851	-0.926	24.589	0.161	0.161	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.023	0.005	20.652	0.004	0.004	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.811	-0.883	22.296	0.148	0.148	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.730	0.806	24.600	-0.149	-0.149	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.691	0.820	19.067	-0.322	-0.322	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.008	0.021	21.139	-0.015	-0.015	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.041	-0.002	19.057	0.043	0.043	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.078	0.031	15.451	0.003	0.003	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.001	-0.007	17.589	0.005	0.005	0.000	0.000	0.000	0.000
296	A	301	GLN	0	0.008	0.003	19.840	0.001	0.001	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.022	-0.014	19.936	-0.013	-0.013	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.016	-0.001	17.507	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.033	0.032	21.631	-0.010	-0.010	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.097	-0.042	24.612	-0.018	-0.018	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.028	-0.006	26.471	0.016	0.016	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.098	-0.093	20.902	0.008	0.008	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.022	0.000	19.848	0.028	0.028	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.034	0.000	24.304	0.007	0.007	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.118	-0.075	23.581	-0.024	-0.024	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.043	-0.048	20.139	0.030	0.030	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.119	-0.061	23.009	-0.023	-0.023	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.823	-0.905	23.372	0.315	0.315	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.059	-0.024	23.340	0.015	0.015	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.994	-0.984	23.838	0.221	0.221	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.871	-0.946	20.610	0.486	0.486	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.807	-0.865	18.454	0.582	0.582	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.018	0.012	16.053	-0.045	-0.045	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.037	-0.020	15.674	0.062	0.062	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.011	-0.019	12.308	-0.007	-0.007	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.901	-0.939	14.345	-0.090	-0.090	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.025	-0.026	14.503	-0.024	-0.024	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.016	0.020	7.569	-0.161	-0.161	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.855	-0.904	13.135	-0.391	-0.391	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.040	0.006	10.359	-0.226	-0.226	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.022	-0.020	12.749	0.005	0.005	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.025	-0.021	8.525	0.046	0.046	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.703	-0.832	9.185	-0.909	-0.909	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.106	-0.028	13.444	0.044	0.044	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.948	0.988	16.407	0.508	0.508	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.917	-0.952	17.326	-0.355	-0.355	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.017	-0.022	17.076	0.017	0.017	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.001	-0.005	19.704	-0.005	-0.005	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.012	-0.015	18.470	-0.044	-0.044	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.873	-0.944	18.462	-0.489	-0.489	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.884	-0.931	20.026	-0.398	-0.398	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.018	-0.006	13.663	-0.078	-0.078	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.939	0.993	14.921	0.427	0.427	0.000	0.000	0.000	0.000
334	A	339	SER	0	-0.011	-0.006	16.486	-0.068	-0.068	0.000	0.000	0.000	0.000
335	A	340	LEU	0	0.044	0.028	14.889	-0.028	-0.028	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.055	-0.057	11.024	-0.128	-0.128	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.014	-0.004	13.347	-0.064	-0.064	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.846	-0.926	16.039	-0.584	-0.584	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.899	-0.936	11.389	-0.963	-0.963	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.028	-0.014	10.988	-0.064	-0.064	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.060	-0.015	13.201	0.045	0.045	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.039	-0.021	15.757	0.052	0.052	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.046	-0.014	10.947	0.001	0.001	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.038	-0.019	14.325	0.079	0.079	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.084	-0.044	13.544	-0.027	-0.027	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.909	-0.938	11.346	-0.140	-0.140	0.000	0.000	0.000	0.000

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