FMO DATABASE

FMODB ID: P42NP

Calculation Name: 3ITZ-A-Xray12

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: 4-chloro-n-cyclopropyl-3-{[1-(2,6-difluorophenyl)-1h-pyrazolo[3,4-d]pyridazin-4-yl]amino}benzamide

ligand 3-letter code: P66

PDB ID: 3ITZ

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	-5759881.742596
FMO2-HF: Nuclear repulsion	5619061.698299
FMO2-HF: Total energy	-140820.044296
FMO2-MP2: Total energy	-141229.658457

3D Structure

Snapshot

Ligand structure

P66

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.
-124.183	-76.473	74.016	-33.973	-87.757	0.019

Interactive mode: IFIE and PIEDA for fragment #347(A:401:P66)

Summations of interaction energy for fragment #347(A:401:P66)

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.
-124.183	-76.473	74.016	-33.973	-87.757	-0.019

Interaction energy analysis for fragmet #347(A:401:P66)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.018 / 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	0.849	0.903	16.759	0.022	0.022	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.086	0.062	19.832	-0.003	-0.003	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.031	0.020	14.335	-0.001	-0.001	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.040	-0.031	15.277	-0.005	-0.005	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.959	0.971	17.055	-0.176	-0.176	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.039	0.012	15.105	-0.039	-0.039	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.989	-0.977	16.396	0.417	0.417	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.044	0.025	12.463	-0.016	-0.016	0.000	0.000	0.000	0.000
9	A	14	ASN	0	-0.012	-0.002	10.213	-0.272	-0.272	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.946	0.972	14.492	-0.359	-0.359	0.000	0.000	0.000	0.000
11	A	16	THR	0	0.002	0.007	14.091	-0.041	-0.041	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.027	0.000	16.063	0.011	0.011	0.000	0.000	0.000	0.000
13	A	18	TRP	0	-0.021	-0.020	7.309	-0.076	-0.076	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.934	-0.979	13.855	0.126	0.126	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.000	0.003	10.907	0.004	0.004	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.032	-0.013	12.480	-0.035	-0.035	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.864	-0.953	14.838	0.081	0.081	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.811	0.915	13.562	0.114	0.114	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.042	-0.030	10.352	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.008	0.002	13.295	0.028	0.028	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.016	-0.022	12.810	0.049	0.049	0.000	0.000	0.000	0.000
22	A	27	LEU	0	-0.024	-0.002	10.589	0.022	0.022	0.000	0.000	0.000	0.000
23	A	28	SER	0	0.005	0.004	8.765	-0.127	-0.127	0.000	0.000	0.000	0.000
24	A	29	PRO	0	0.011	0.012	7.474	0.394	0.394	0.000	0.000	0.000	0.000
25	A	30	VAL	0	0.021	0.014	2.753	-2.694	-1.024	0.347	-0.689	-1.327	0.006
26	A	31	GLY	0	0.030	0.000	4.388	0.861	1.042	-0.001	-0.026	-0.154	0.000
27	A	32	SER	0	-0.056	-0.019	5.310	0.304	0.354	-0.001	-0.005	-0.044	0.000
28	A	33	GLY	0	0.018	0.005	8.435	-0.161	-0.161	0.000	0.000	0.000	0.000
29	A	34	ALA	0	-0.022	-0.005	6.139	0.436	0.436	0.000	0.000	0.000	0.000
30	A	35	TYR	0	0.013	0.011	2.661	-10.569	-4.623	5.502	-2.627	-8.822	0.005
31	A	36	GLY	0	-0.008	0.011	4.755	1.407	1.550	-0.001	-0.023	-0.119	0.000
32	A	37	SER	0	-0.049	-0.035	7.553	-0.578	-0.578	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.015	0.006	3.633	-2.266	-0.506	0.082	-0.469	-1.373	0.003
34	A	39	CYS	0	-0.048	-0.008	6.229	-1.154	-1.154	0.000	0.000	0.000	0.000
35	A	40	ALA	0	0.029	0.024	4.679	0.237	0.380	-0.001	-0.013	-0.129	0.000
36	A	41	ALA	0	0.013	-0.002	5.990	-0.431	-0.431	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.052	-0.022	9.225	-0.052	-0.052	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.698	-0.815	11.258	-0.077	-0.077	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.036	-0.035	13.103	-0.048	-0.048	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.893	0.948	15.846	0.046	0.046	0.000	0.000	0.000	0.000
41	A	46	THR	0	0.001	-0.022	12.979	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.007	0.007	14.990	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.014	0.021	9.515	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.924	0.959	7.989	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.027	0.002	5.952	-0.055	-0.055	0.000	0.000	0.000	0.000
46	A	51	ALA	0	0.000	0.003	2.837	-0.916	1.125	1.180	-0.896	-2.325	0.005
47	A	52	VAL	0	0.003	-0.001	3.482	-2.807	-1.534	0.461	-0.583	-1.152	-0.007
48	A	53	LYS	1	0.896	0.935	2.675	-5.335	-1.946	4.024	-1.905	-5.508	0.019
49	A	54	LYS	1	0.860	0.945	4.412	-2.489	-2.390	0.009	0.036	-0.144	0.000
50	A	55	LEU	0	-0.012	-0.008	5.561	0.475	0.475	0.000	0.000	0.000	0.000
51	A	56	SER	0	0.002	-0.009	8.553	-0.156	-0.156	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.887	0.933	12.305	-0.267	-0.267	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.048	0.045	10.793	0.054	0.054	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.029	-0.001	12.878	-0.100	-0.100	0.000	0.000	0.000	0.000
55	A	60	GLN	0	0.012	0.014	15.982	-0.012	-0.012	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.012	-0.002	16.873	0.002	0.002	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.096	0.039	16.548	-0.038	-0.038	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.003	0.002	13.189	-0.059	-0.059	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.052	-0.033	12.408	-0.022	-0.022	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.050	0.043	11.713	-0.140	-0.140	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.880	0.948	11.294	0.131	0.131	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.897	0.941	8.333	-0.204	-0.204	0.000	0.000	0.000	0.000
63	A	68	THR	0	0.020	0.013	7.023	-0.441	-0.441	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.021	0.023	7.668	-0.395	-0.395	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.771	0.860	4.983	0.710	0.710	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.795	-0.890	2.100	-23.995	-20.689	7.405	-4.144	-6.566	-0.053
67	A	72	LEU	0	-0.011	0.001	3.174	-1.840	-0.838	0.092	-0.462	-0.632	-0.005
68	A	73	ARG	1	0.880	0.925	5.864	0.828	0.828	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.036	-0.013	2.203	-0.744	-0.013	1.176	-0.352	-1.555	0.002
70	A	75	LEU	0	-0.017	-0.011	2.034	-2.474	-0.334	4.701	-1.372	-5.469	0.004
71	A	76	LYS	1	0.791	0.885	4.487	0.987	1.073	0.000	-0.021	-0.065	0.000
72	A	77	HIS	0	-0.050	-0.022	7.450	0.103	0.103	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.045	0.001	5.327	0.159	0.159	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.938	0.965	8.226	0.244	0.244	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.077	0.030	10.342	0.099	0.099	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.818	-0.891	10.659	0.271	0.271	0.000	0.000	0.000	0.000
77	A	82	ASN	0	0.004	-0.006	10.458	-0.045	-0.045	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.037	-0.007	5.815	0.539	0.539	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.070	-0.013	2.588	-4.813	-1.470	1.925	-1.246	-4.023	0.012
80	A	85	GLY	0	0.090	0.030	4.880	-0.271	-0.019	-0.001	-0.012	-0.240	0.000
81	A	86	LEU	0	-0.098	-0.047	5.527	-0.723	-0.723	0.000	0.000	0.000	0.000
82	A	87	LEU	0	-0.012	-0.008	7.408	0.188	0.188	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.836	-0.917	8.128	-0.046	-0.046	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.026	-0.008	7.513	-0.154	-0.154	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.009	0.002	8.981	0.100	0.100	0.000	0.000	0.000	0.000
86	A	91	THR	0	0.020	-0.010	10.671	0.039	0.039	0.000	0.000	0.000	0.000
87	A	92	PRO	0	0.001	0.001	13.450	-0.015	-0.015	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.056	-0.006	16.431	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.932	0.943	18.448	-0.049	-0.049	0.000	0.000	0.000	0.000
90	A	95	SER	0	0.000	0.003	21.243	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.080	0.037	19.434	0.001	0.001	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.937	-0.989	20.662	-0.041	-0.041	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.892	-0.926	20.455	0.052	0.052	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.065	-0.020	12.937	0.030	0.030	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.035	-0.033	15.912	-0.072	-0.072	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.885	-0.950	12.301	0.413	0.413	0.000	0.000	0.000	0.000
97	A	102	VAL	0	-0.002	-0.003	7.327	-0.069	-0.069	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.019	0.015	6.926	0.256	0.256	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.017	0.003	2.540	-2.047	-0.656	0.623	-0.363	-1.650	-0.002
100	A	105	VAL	0	0.018	0.019	4.030	0.659	1.443	0.072	-0.239	-0.616	-0.001
101	A	106	THR	0	0.055	0.037	1.898	-13.652	-13.330	11.117	-3.912	-7.527	-0.034
102	A	107	HIS	0	0.091	0.029	4.300	0.331	0.892	0.000	-0.070	-0.491	0.000
103	A	108	LEU	0	-0.073	-0.031	2.299	-10.369	-6.507	4.025	-2.825	-5.062	-0.005
104	A	109	MET	0	-0.017	0.009	2.286	-8.235	-5.440	4.658	-2.220	-5.234	0.025
105	A	110	GLY	0	0.012	0.012	3.546	-4.007	-1.819	0.561	-0.714	-2.036	-0.003
106	A	111	ALA	0	-0.046	-0.036	2.244	-6.278	-4.832	2.818	-1.701	-2.563	-0.009
107	A	112	ASP	-1	-0.836	-0.912	2.766	0.320	-0.274	0.759	1.456	-1.622	-0.008
108	A	113	LEU	0	0.066	0.010	3.982	-0.332	-0.157	0.002	-0.032	-0.144	0.000
109	A	114	ASN	0	-0.014	-0.002	7.488	0.019	0.019	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.032	-0.040	4.796	1.359	1.403	-0.001	-0.006	-0.037	0.000
111	A	116	ILE	0	0.035	0.026	6.477	0.112	0.112	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.007	0.010	8.938	0.233	0.233	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.868	0.950	9.986	1.167	1.167	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.073	-0.025	9.918	0.008	0.008	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.005	0.006	12.703	0.161	0.161	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.942	0.978	14.911	0.216	0.216	0.000	0.000	0.000	0.000
117	A	122	LEU	0	-0.003	0.004	12.885	0.017	0.017	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.014	-0.007	17.039	0.062	0.062	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.772	-0.901	19.260	0.030	0.030	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.830	-0.895	20.596	-0.039	-0.039	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.099	0.047	15.525	0.019	0.019	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.032	-0.015	16.225	0.046	0.046	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.007	0.002	17.713	0.071	0.071	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.085	0.040	14.877	0.073	0.073	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.022	-0.011	11.078	0.077	0.077	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.024	-0.026	14.140	0.163	0.163	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.019	-0.019	16.501	0.096	0.096	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.026	0.007	12.953	0.101	0.101	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.045	-0.013	11.947	0.156	0.156	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.006	-0.014	13.129	0.082	0.082	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.796	0.898	15.429	-0.275	-0.275	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.021	0.004	11.439	-0.049	-0.049	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.015	-0.027	9.950	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.859	0.934	12.040	-0.298	-0.298	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.024	0.033	9.782	-0.075	-0.075	0.000	0.000	0.000	0.000
136	A	141	ILE	0	-0.004	-0.004	6.634	-0.074	-0.074	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.093	-0.067	9.995	-0.168	-0.168	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.057	-0.014	12.776	-0.067	-0.067	0.000	0.000	0.000	0.000
139	A	144	ALA	0	-0.004	0.010	10.829	-0.042	-0.042	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.939	-0.968	12.701	-0.035	-0.035	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.073	-0.025	6.474	-0.101	-0.101	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.036	-0.024	9.516	0.138	0.138	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.027	-0.030	5.812	-1.455	-1.455	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.770	0.851	7.446	-0.418	-0.418	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.933	-0.981	8.308	1.655	1.655	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.083	0.066	8.897	0.562	0.562	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.921	0.955	10.200	-2.536	-2.536	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.048	0.025	10.091	0.478	0.478	0.000	0.000	0.000	0.000
149	A	154	SER	0	0.000	-0.017	7.143	-0.369	-0.369	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.046	-0.027	5.883	-0.275	-0.275	0.000	0.000	0.000	0.000
151	A	156	LEU	0	0.019	0.023	6.842	0.962	0.962	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.007	0.006	2.709	-2.420	-1.219	0.820	-0.676	-1.345	0.005
153	A	158	VAL	0	-0.001	-0.015	4.110	-0.068	0.190	0.001	-0.033	-0.227	0.000
154	A	159	ASN	0	0.050	0.013	5.577	-0.999	-0.999	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.977	-0.993	8.258	-0.905	-0.905	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.863	-0.932	10.936	-0.208	-0.208	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.084	-0.043	11.212	0.083	0.083	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.906	-0.927	11.126	0.164	0.164	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.049	-0.033	8.281	0.002	0.002	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.848	0.917	5.516	-0.552	-0.552	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.018	-0.012	5.944	0.672	0.672	0.000	0.000	0.000	0.000
162	A	167	LEU	0	-0.005	-0.006	2.345	-5.094	0.077	1.350	-1.767	-4.754	0.013
163	A	168	ASP	-1	-0.912	-0.965	1.840	-3.474	-4.918	11.796	-4.767	-5.584	0.026
164	A	169	PHE	0	0.009	0.010	2.188	-6.910	-5.916	3.810	0.221	-5.025	-0.014
165	A	170	GLY	0	0.037	0.011	2.764	-4.337	-2.907	0.432	-0.688	-1.174	-0.010
166	A	171	LEU	0	-0.066	-0.043	2.045	-0.236	-0.719	4.275	-0.826	-2.967	0.007
167	A	172	ALA	0	0.048	0.048	5.249	0.175	0.229	-0.001	-0.002	-0.052	0.000
168	A	173	ARG	1	0.826	0.908	7.407	-0.188	-0.188	0.000	0.000	0.000	0.000
169	A	174	HIS	0	0.014	0.028	9.893	0.166	0.166	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.043	-0.018	13.059	-0.138	-0.138	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.860	-0.944	16.585	0.359	0.359	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.958	-0.965	19.712	0.429	0.429	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.838	-0.919	14.009	1.036	1.036	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.047	0.003	13.864	0.033	0.033	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.026	-0.023	18.514	-0.068	-0.068	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.025	0.019	22.188	0.010	0.010	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.010	-0.010	21.752	0.018	0.018	0.000	0.000	0.000	0.000
178	A	183	VAL	0	-0.002	0.009	18.667	-0.009	-0.009	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.070	0.016	14.926	0.018	0.018	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.090	-0.065	14.224	0.065	0.065	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.859	0.911	15.017	-0.336	-0.336	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.055	-0.006	17.700	-0.021	-0.021	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.028	-0.037	15.115	-0.010	-0.010	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.913	0.972	12.207	-0.729	-0.729	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.043	0.022	16.817	-0.060	-0.060	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.004	0.001	18.862	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.757	-0.878	19.613	0.297	0.297	0.000	0.000	0.000	0.000
188	A	193	ILE	0	0.012	0.003	14.916	-0.016	-0.016	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.111	-0.027	18.750	0.008	0.008	0.000	0.000	0.000	0.000
190	A	195	LEU	0	0.005	-0.012	20.198	-0.011	-0.011	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.051	-0.014	19.953	-0.021	-0.021	0.000	0.000	0.000	0.000
192	A	197	TRP	0	0.003	-0.002	22.356	-0.020	-0.020	0.000	0.000	0.000	0.000
193	A	198	MET	0	0.006	-0.011	22.233	-0.020	-0.020	0.000	0.000	0.000	0.000
194	A	199	HIS	0	-0.008	0.008	19.639	0.021	0.021	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.038	0.026	13.116	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.064	0.025	15.825	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.107	0.030	13.600	0.028	0.028	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.004	-0.001	14.588	0.078	0.078	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.008	-0.008	13.300	0.013	0.013	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.706	-0.845	10.851	0.849	0.849	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.017	-0.001	13.638	0.070	0.070	0.000	0.000	0.000	0.000
202	A	207	TRP	0	0.000	0.005	16.828	-0.044	-0.044	0.000	0.000	0.000	0.000
203	A	208	SER	0	0.006	-0.005	13.884	-0.024	-0.024	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.004	0.006	14.460	0.015	0.015	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.044	0.022	16.556	-0.064	-0.064	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.082	-0.041	18.313	-0.062	-0.062	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.004	0.009	13.130	-0.056	-0.056	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.011	0.025	16.470	-0.088	-0.088	0.000	0.000	0.000	0.000
209	A	214	ALA	0	0.010	-0.001	18.518	-0.068	-0.068	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.848	-0.900	15.169	0.176	0.176	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.032	-0.018	12.974	-0.085	-0.085	0.000	0.000	0.000	0.000
212	A	217	LEU	0	-0.033	-0.004	16.920	-0.062	-0.062	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.070	-0.037	20.606	-0.033	-0.033	0.000	0.000	0.000	0.000
214	A	219	GLY	0	-0.054	-0.017	18.194	-0.027	-0.027	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.890	0.937	19.127	0.020	0.020	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.028	0.022	17.603	0.007	0.007	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.027	0.021	19.727	-0.020	-0.020	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.017	-0.015	21.837	-0.028	-0.028	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.008	0.010	21.354	0.040	0.040	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.001	-0.007	22.793	-0.027	-0.027	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.062	-0.053	24.402	0.026	0.026	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.842	-0.918	25.135	0.216	0.216	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.059	0.015	20.860	-0.017	-0.017	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.021	-0.005	24.926	-0.006	-0.006	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.842	-0.923	28.389	0.166	0.166	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.031	0.006	20.465	-0.010	-0.010	0.000	0.000	0.000	0.000
227	A	232	LEU	0	0.004	0.007	26.206	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.935	0.968	27.173	-0.150	-0.150	0.000	0.000	0.000	0.000
229	A	234	LEU	0	0.004	0.009	26.060	-0.013	-0.013	0.000	0.000	0.000	0.000
230	A	235	ILE	0	-0.001	0.011	23.022	-0.010	-0.010	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.017	-0.019	27.266	-0.011	-0.011	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.906	0.969	30.313	-0.106	-0.106	0.000	0.000	0.000	0.000
233	A	238	LEU	0	0.014	0.012	27.048	-0.012	-0.012	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.020	-0.030	26.489	-0.010	-0.010	0.000	0.000	0.000	0.000
235	A	240	GLY	0	-0.001	0.017	29.906	-0.006	-0.006	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.004	-0.006	31.136	0.010	0.010	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.002	-0.009	30.053	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.046	0.038	32.298	-0.008	-0.008	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.016	-0.015	34.104	0.004	0.004	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.951	-0.989	32.958	0.082	0.082	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.015	0.014	26.920	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.043	0.015	30.142	0.005	0.005	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.915	0.960	32.164	-0.075	-0.075	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.782	0.879	27.702	-0.128	-0.128	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.048	-0.004	27.493	0.005	0.005	0.000	0.000	0.000	0.000
246	A	251	SER	0	-0.029	-0.016	26.408	-0.009	-0.009	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.023	0.019	27.205	-0.012	-0.012	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.883	-0.954	29.144	0.089	0.089	0.000	0.000	0.000	0.000
249	A	254	SER	0	0.009	-0.002	31.094	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.018	0.012	28.154	0.001	0.001	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.927	0.966	30.136	-0.099	-0.099	0.000	0.000	0.000	0.000
252	A	257	ASN	0	-0.022	-0.019	32.465	-0.006	-0.006	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.009	0.016	30.816	-0.005	-0.005	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.025	0.019	29.419	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.048	-0.030	33.182	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.083	-0.032	36.000	-0.006	-0.006	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.048	-0.016	32.317	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.007	-0.011	36.974	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	264	GLN	0	-0.018	-0.010	37.350	0.007	0.007	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.021	-0.007	33.833	-0.008	-0.008	0.000	0.000	0.000	0.000
261	A	266	PRO	0	0.005	0.014	35.986	0.004	0.004	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.856	0.929	31.038	-0.108	-0.108	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.031	-0.002	33.014	-0.009	-0.009	0.000	0.000	0.000	0.000
264	A	269	ASN	0	0.009	-0.007	34.037	0.008	0.008	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.105	0.032	27.068	-0.006	-0.006	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.035	0.029	30.527	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.048	-0.031	32.786	-0.014	-0.014	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.043	-0.007	27.986	-0.005	-0.005	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.023	-0.019	24.217	-0.004	-0.004	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.002	0.002	28.280	-0.005	-0.005	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.014	-0.008	28.928	-0.008	-0.008	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.014	0.008	25.909	-0.010	-0.010	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.026	-0.004	26.330	0.010	0.010	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.039	0.007	28.043	0.015	0.015	0.000	0.000	0.000	0.000
275	A	280	LEU	0	-0.002	0.005	28.437	0.011	0.011	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.049	0.022	24.231	0.018	0.018	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.020	-0.018	25.825	0.024	0.024	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.827	-0.897	28.130	0.122	0.122	0.000	0.000	0.000	0.000
279	A	284	LEU	0	-0.004	-0.001	22.346	0.012	0.012	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.022	-0.011	22.429	0.026	0.026	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.905	-0.954	25.311	0.122	0.122	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.882	0.955	25.782	-0.121	-0.121	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.003	0.013	19.692	0.018	0.018	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.042	-0.007	21.922	0.020	0.020	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.001	0.010	23.986	-0.029	-0.029	0.000	0.000	0.000	0.000
286	A	291	LEU	0	-0.014	-0.009	24.282	0.020	0.020	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.829	-0.920	24.859	0.156	0.156	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.065	0.021	20.848	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.863	-0.925	22.419	0.150	0.150	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.854	0.924	24.645	-0.121	-0.121	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.706	0.856	19.274	-0.299	-0.299	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.001	0.016	21.440	-0.012	-0.012	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.024	-0.007	19.342	0.034	0.034	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.061	0.016	15.897	-0.015	-0.015	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.024	0.007	17.987	-0.010	-0.010	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.013	-0.010	20.285	-0.013	-0.013	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.009	-0.010	20.383	-0.019	-0.019	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.007	0.005	18.212	-0.013	-0.013	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.032	0.034	22.167	-0.020	-0.020	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.130	-0.073	25.019	-0.016	-0.016	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.022	-0.006	26.821	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.071	-0.051	21.401	-0.008	-0.008	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.000	-0.004	20.101	0.004	0.004	0.000	0.000	0.000	0.000
304	A	309	ALA	0	0.001	0.005	24.285	0.000	0.000	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.095	-0.053	23.881	-0.012	-0.012	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.055	-0.053	20.439	-0.004	-0.004	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.122	-0.063	22.969	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.814	-0.904	23.582	0.046	0.046	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.066	-0.031	23.336	0.015	0.015	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.985	-0.978	24.140	0.053	0.053	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.912	-0.953	20.622	0.108	0.108	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.783	-0.868	18.644	0.229	0.229	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.007	0.016	16.025	-0.003	-0.003	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.026	-0.026	16.142	0.054	0.054	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.017	-0.013	12.661	-0.018	-0.018	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.896	-0.934	14.635	-0.081	-0.081	0.000	0.000	0.000	0.000
317	A	322	PRO	0	0.007	-0.007	14.309	0.000	0.000	0.000	0.000	0.000	0.000
318	A	323	TYR	0	-0.003	0.001	7.212	-0.057	-0.057	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.853	-0.894	12.535	-0.211	-0.211	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.049	0.006	11.108	-0.071	-0.071	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.053	-0.048	12.521	0.013	0.013	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.041	-0.023	8.441	0.046	0.046	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.719	-0.848	9.318	-0.536	-0.536	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.026	0.002	13.582	0.031	0.031	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.932	0.977	16.441	0.250	0.250	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.942	-0.964	17.218	-0.088	-0.088	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.013	-0.015	16.830	0.002	0.002	0.000	0.000	0.000	0.000
328	A	333	LEU	0	-0.007	-0.008	19.586	0.011	0.011	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.002	-0.017	18.321	-0.031	-0.031	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.888	-0.949	18.468	-0.085	-0.085	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.867	-0.928	19.815	-0.124	-0.124	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.015	-0.004	13.633	-0.068	-0.068	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.894	0.973	14.831	-0.024	-0.024	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.032	0.008	16.356	-0.020	-0.020	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.001	0.011	14.632	-0.017	-0.017	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.048	-0.045	10.869	-0.104	-0.104	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.008	-0.013	13.159	-0.043	-0.043	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.866	-0.929	15.907	-0.236	-0.236	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.912	-0.959	11.141	-0.570	-0.570	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.041	-0.014	10.906	-0.034	-0.034	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.036	-0.020	13.095	0.035	0.035	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.042	-0.016	15.353	0.017	0.017	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.046	-0.013	11.066	-0.017	-0.017	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.004	-0.004	14.537	0.052	0.052	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.086	-0.053	14.089	-0.022	-0.022	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.920	-0.935	12.151	-0.170	-0.170	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(A:401:P66)