FMO DATABASE

FMODB ID: P87YX

Calculation Name: 3ZSI-A-Xray9

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: 5-(2,6-dichlorophenyl)-2-[(2,4-difluorophenyl)sulfanyl]-6h-pyrimido[1,6-b]pyridazin-6-one

ligand 3-letter code: 52P

PDB ID: 3ZSI

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	-5753550.975616
FMO2-HF: Nuclear repulsion	5612116.640642
FMO2-HF: Total energy	-141434.334974
FMO2-MP2: Total energy	-141843.870404

3D Structure

Snapshot

Ligand structure

52P

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.
-92.229	-56.709	66.229	-28.261	-73.497	-0.073

Interactive mode: IFIE and PIEDA for fragment #347(A:1000:52P)

Summations of interaction energy for fragment #347(A:1000:52P)

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.
-92.229	-56.709	66.229	-28.261	-73.497	0.073

Interaction energy analysis for fragmet #347(A:1000:52P)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.074 / q_NPA : 0.055

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	0.870	0.913	15.942	0.106	0.106	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.081	0.051	18.525	-0.073	-0.073	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.026	0.020	13.265	0.060	0.060	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.063	-0.030	13.831	0.013	0.013	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.986	0.993	15.832	0.242	0.242	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.012	-0.003	14.932	0.057	0.057	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.937	-0.968	16.001	-0.269	-0.269	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.004	-0.001	11.854	0.089	0.089	0.000	0.000	0.000	0.000
9	A	14	ASN	0	0.014	0.000	11.663	-0.035	-0.035	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.941	0.968	15.588	0.250	0.250	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.017	0.018	11.856	-0.116	-0.116	0.000	0.000	0.000	0.000
12	A	17	ILE	0	-0.001	-0.001	14.879	0.096	0.096	0.000	0.000	0.000	0.000
13	A	18	TRP	0	0.042	0.033	6.236	-0.099	-0.099	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.922	-0.967	12.907	-0.192	-0.192	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.012	0.009	9.522	-0.144	-0.144	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.017	-0.004	11.016	0.097	0.097	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.871	-0.942	13.373	0.338	0.338	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.836	0.932	10.937	-0.329	-0.329	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.049	-0.021	8.825	0.204	0.204	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.010	-0.013	11.821	-0.124	-0.124	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.015	-0.004	12.491	0.130	0.130	0.000	0.000	0.000	0.000
22	A	27	LEU	0	-0.001	0.003	9.996	0.320	0.320	0.000	0.000	0.000	0.000
23	A	28	SER	0	-0.020	-0.005	8.075	-0.390	-0.390	0.000	0.000	0.000	0.000
24	A	29	PRO	0	0.014	-0.003	7.369	0.497	0.497	0.000	0.000	0.000	0.000
25	A	30	VAL	0	-0.007	0.006	2.569	-1.507	-0.763	3.345	-0.777	-3.313	0.005
26	A	31	GLY	0	0.024	0.011	5.307	-1.176	-1.017	-0.001	-0.005	-0.154	0.000
27	A	32	SER	0	-0.083	-0.061	6.351	0.525	0.525	0.000	0.000	0.000	0.000
28	A	33	GLY	0	0.088	0.055	6.757	-0.537	-0.537	0.000	0.000	0.000	0.000
29	A	34	ALA	0	-0.003	-0.003	7.648	0.384	0.384	0.000	0.000	0.000	0.000
30	A	35	TYR	0	-0.040	-0.025	7.739	0.465	0.465	0.000	0.000	0.000	0.000
31	A	36	GLY	0	0.004	0.000	7.611	-0.081	-0.081	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.030	0.002	6.923	-0.220	-0.220	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.038	0.004	2.310	-3.542	-0.751	3.596	-1.637	-4.751	0.012
34	A	39	CYS	0	-0.034	0.001	4.956	-0.566	-0.348	-0.001	-0.016	-0.201	0.000
35	A	40	ALA	0	0.014	0.014	4.329	0.456	0.692	0.002	-0.045	-0.192	0.000
36	A	41	ALA	0	-0.002	0.000	5.740	-1.176	-1.133	-0.001	-0.004	-0.038	0.000
37	A	42	PHE	0	-0.008	-0.007	9.045	0.683	0.683	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.722	-0.852	9.977	0.535	0.535	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.022	-0.044	11.889	0.030	0.030	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.891	0.960	14.006	-0.376	-0.376	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.001	-0.013	12.075	0.054	0.054	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.022	0.002	15.035	0.045	0.045	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.020	0.020	10.419	0.299	0.299	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.932	0.956	6.069	-7.348	-7.348	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.031	0.014	5.806	0.957	0.957	0.000	0.000	0.000	0.000
46	A	51	ALA	0	-0.014	-0.004	2.655	-2.556	0.807	1.328	-1.564	-3.128	0.009
47	A	52	VAL	0	0.018	0.002	2.404	-9.032	-6.628	1.716	-1.573	-2.548	-0.020
48	A	53	LYS	1	0.829	0.908	2.418	3.678	7.035	4.387	-2.141	-5.604	0.010
49	A	54	LYS	1	0.857	0.914	3.938	-0.425	0.003	0.014	-0.098	-0.344	0.001
50	A	55	LEU	0	-0.001	-0.007	6.596	-0.012	-0.012	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.035	-0.022	9.429	0.336	0.336	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.904	0.947	12.189	0.898	0.898	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.086	0.048	12.832	-0.017	-0.017	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.066	0.017	14.286	-0.040	-0.040	0.000	0.000	0.000	0.000
55	A	60	GLN	0	0.001	0.016	17.584	0.189	0.189	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.020	0.001	18.843	0.053	0.053	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.105	0.052	18.992	-0.090	-0.090	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.016	0.011	16.708	-0.084	-0.084	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.098	-0.056	14.661	-0.147	-0.147	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.049	0.035	14.212	-0.182	-0.182	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.819	0.907	14.978	1.007	1.007	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.889	0.953	10.640	1.881	1.881	0.000	0.000	0.000	0.000
63	A	68	THR	0	0.011	-0.005	10.440	-0.408	-0.408	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.010	0.025	10.124	-0.267	-0.267	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.811	0.872	10.962	1.859	1.859	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.831	-0.898	4.167	-7.907	-7.571	0.000	-0.032	-0.305	0.000
67	A	72	LEU	0	-0.012	-0.008	6.876	-0.454	-0.454	0.000	0.000	0.000	0.000
68	A	73	ARG	1	0.895	0.933	8.114	1.405	1.405	0.000	0.000	0.000	0.000
69	A	74	LEU	0	0.009	0.020	7.619	0.225	0.225	0.000	0.000	0.000	0.000
70	A	75	LEU	0	0.002	-0.018	2.037	-0.436	-0.716	2.560	-0.595	-1.685	-0.008
71	A	76	LYS	1	0.739	0.816	6.086	1.819	1.819	0.000	0.000	0.000	0.000
72	A	77	HIS	0	-0.044	-0.029	8.994	0.310	0.310	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.095	-0.027	7.482	0.441	0.441	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.950	0.971	9.074	0.660	0.660	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.093	0.035	11.102	0.157	0.157	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.827	-0.891	11.078	0.981	0.981	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.009	-0.004	10.362	0.331	0.331	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.015	-0.008	8.088	-0.206	-0.206	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.043	-0.010	2.754	-1.771	0.059	0.660	-0.463	-2.028	0.000
80	A	85	GLY	0	0.088	0.048	5.494	-0.902	-0.902	0.000	0.000	0.000	0.000
81	A	86	LEU	0	-0.066	-0.032	2.686	-1.538	-0.297	0.675	-0.643	-1.272	0.005
82	A	87	LEU	0	0.007	-0.002	4.877	0.205	0.354	-0.001	-0.007	-0.141	0.000
83	A	88	ASP	-1	-0.870	-0.942	5.444	-0.312	-0.312	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.020	0.011	5.239	-0.374	-0.371	-0.001	-0.007	0.005	0.000
85	A	90	PHE	0	-0.016	-0.006	7.431	0.251	0.251	0.000	0.000	0.000	0.000
86	A	91	THR	0	-0.005	-0.036	10.218	-0.132	-0.132	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.006	-0.005	13.044	0.065	0.065	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.052	0.002	15.929	0.062	0.062	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.931	0.934	18.031	0.213	0.213	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.018	-0.014	20.819	0.012	0.012	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.064	0.020	20.022	-0.039	-0.039	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.950	-0.976	21.337	-0.421	-0.421	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.877	-0.906	20.735	-0.408	-0.408	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.052	-0.017	13.492	-0.033	-0.033	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.052	-0.050	17.288	-0.078	-0.078	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.912	-0.946	12.974	-0.935	-0.935	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.015	0.005	8.126	0.074	0.074	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.005	0.008	6.886	-0.079	-0.079	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.001	0.007	2.661	-2.237	-0.056	0.903	-1.009	-2.076	0.008
100	A	105	VAL	0	0.011	0.008	2.690	-5.533	-2.846	1.456	-1.476	-2.667	-0.006
101	A	106	THR	0	0.008	0.008	2.354	-2.833	0.231	5.698	-2.156	-6.606	0.005
102	A	107	HIS	0	0.072	0.021	3.879	0.085	0.543	0.011	-0.079	-0.391	0.000
103	A	108	LEU	0	-0.096	-0.030	2.896	-4.884	-1.004	1.884	-1.606	-4.158	0.010
104	A	109	MET	0	0.031	0.017	2.144	-8.390	-8.727	6.684	-1.940	-4.406	0.025
105	A	110	GLY	0	-0.026	-0.036	1.694	-11.252	-20.421	16.655	-4.151	-3.334	0.031
106	A	111	ALA	0	0.002	0.001	2.949	-11.340	-8.920	1.371	-0.804	-2.988	0.005
107	A	112	ASP	-1	-0.899	-0.937	2.226	-5.129	-3.510	6.143	-1.954	-5.808	-0.019
108	A	113	LEU	0	0.072	0.030	3.401	0.256	0.109	0.094	0.436	-0.383	0.000
109	A	114	ASN	0	0.037	-0.001	5.881	0.246	0.246	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.068	-0.027	2.884	1.089	1.712	0.069	-0.239	-0.453	0.001
111	A	116	ILE	0	0.130	0.074	6.863	0.446	0.446	0.000	0.000	0.000	0.000
112	A	117	VAL	0	-0.003	0.009	9.478	-0.195	-0.195	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.855	0.925	9.178	-0.333	-0.333	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.088	-0.043	11.616	0.061	0.061	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.080	-0.048	14.245	-0.016	-0.016	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.938	0.981	16.357	-0.241	-0.241	0.000	0.000	0.000	0.000
117	A	122	LEU	0	-0.012	0.013	13.456	0.046	0.046	0.000	0.000	0.000	0.000
118	A	123	THR	0	0.018	0.009	17.813	-0.063	-0.063	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.740	-0.867	19.805	0.446	0.446	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.848	-0.901	21.359	0.897	0.897	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.021	0.003	15.427	0.168	0.168	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.032	-0.017	16.642	0.077	0.077	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.045	-0.029	17.715	0.006	0.006	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.083	0.050	14.164	-0.105	-0.105	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.012	-0.008	11.259	0.044	0.044	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.014	-0.023	13.903	-0.097	-0.097	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.017	-0.019	16.113	-0.106	-0.106	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.033	0.006	12.774	0.150	0.150	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.042	-0.014	11.462	-0.180	-0.180	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.025	-0.016	13.786	-0.273	-0.273	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.797	0.895	15.717	-0.841	-0.841	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.021	0.005	13.682	-0.095	-0.095	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.036	-0.032	14.525	-0.264	-0.264	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.869	0.936	16.012	-0.059	-0.059	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.063	0.047	12.004	-0.028	-0.028	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.005	0.010	10.957	-0.114	-0.114	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.111	-0.078	14.609	0.039	0.039	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.058	-0.024	17.777	0.038	0.038	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.008	0.013	15.368	0.035	0.035	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.922	-0.965	17.431	-0.747	-0.747	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.057	-0.017	12.184	-0.111	-0.111	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.064	-0.038	16.055	0.102	0.102	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.019	-0.032	8.738	0.176	0.176	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.869	0.918	12.938	1.169	1.169	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.946	-0.982	12.015	-1.844	-1.844	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.053	0.042	11.016	-0.257	-0.257	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.879	0.926	9.526	2.317	2.317	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.068	0.034	8.723	-0.123	-0.123	0.000	0.000	0.000	0.000
149	A	154	SER	0	-0.003	-0.011	5.370	0.423	0.423	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.051	-0.021	4.632	-1.662	-1.362	0.002	-0.036	-0.266	0.000
151	A	156	LEU	0	-0.002	0.012	5.547	-0.234	-0.140	-0.001	-0.014	-0.080	0.000
152	A	157	ALA	0	0.015	0.004	3.277	-2.411	-0.485	0.903	-0.707	-2.122	0.002
153	A	158	VAL	0	-0.037	-0.040	4.036	-1.492	-1.505	0.027	0.340	-0.354	0.000
154	A	159	ASN	0	-0.019	0.003	5.481	4.821	5.012	-0.001	-0.009	-0.181	0.000
155	A	160	GLU	-1	-0.963	-1.000	7.318	2.564	2.564	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.912	-0.951	10.063	2.976	2.976	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.063	-0.038	10.784	-0.468	-0.468	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.858	-0.908	9.652	3.290	3.290	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.023	-0.012	8.361	1.310	1.310	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.838	0.903	5.486	-3.856	-3.856	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.025	-0.020	6.868	0.045	0.045	0.000	0.000	0.000	0.000
162	A	167	LEU	0	-0.022	-0.010	2.648	-3.764	-2.016	4.961	-1.278	-5.431	0.001
163	A	168	ASP	-1	-0.814	-0.897	3.378	-11.997	-10.511	0.018	-0.569	-0.935	-0.005
164	A	169	PHE	0	-0.070	-0.062	4.357	1.707	2.073	-0.001	-0.044	-0.321	0.000
165	A	170	GLY	0	0.016	0.022	3.364	-3.545	-1.796	0.179	-0.568	-1.360	-0.003
166	A	171	LEU	0	-0.066	-0.047	2.613	-3.194	0.062	0.897	-0.783	-3.371	0.004
167	A	172	ALA	0	0.004	0.016	4.649	0.863	0.979	-0.001	-0.008	-0.107	0.000
168	A	173	ARG	1	0.752	0.803	6.511	1.663	1.663	0.000	0.000	0.000	0.000
169	A	174	HIS	0	-0.045	-0.007	9.926	0.103	0.103	0.000	0.000	0.000	0.000
170	A	175	THR	0	0.028	-0.012	12.401	0.136	0.136	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.813	-0.873	12.493	-0.794	-0.794	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.778	-0.834	13.746	-1.086	-1.086	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.873	-0.921	15.370	-1.057	-1.057	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.065	-0.017	16.492	0.112	0.112	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.058	-0.055	16.629	0.076	0.076	0.000	0.000	0.000	0.000
176	A	181	GLY	0	-0.011	0.009	19.395	0.065	0.065	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.057	-0.027	16.088	0.056	0.056	0.000	0.000	0.000	0.000
178	A	183	VAL	0	0.020	-0.011	16.020	-0.057	-0.057	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.021	0.015	12.114	0.060	0.060	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.076	-0.060	13.001	-0.304	-0.304	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.893	0.947	15.343	0.784	0.784	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.027	-0.013	14.771	0.031	0.031	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.031	-0.043	13.577	0.004	0.004	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.900	0.983	15.997	1.300	1.300	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.038	0.024	19.381	0.074	0.074	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.040	0.023	22.356	-0.039	-0.039	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.756	-0.884	24.666	-0.535	-0.535	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.005	-0.020	19.611	-0.024	-0.024	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.081	-0.022	21.906	-0.044	-0.044	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.071	-0.036	25.478	0.017	0.017	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.066	-0.022	25.231	0.018	0.018	0.000	0.000	0.000	0.000
192	A	197	TRP	0	0.012	0.008	26.712	0.020	0.020	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.070	-0.032	24.168	0.017	0.017	0.000	0.000	0.000	0.000
194	A	199	HIS	0	0.031	0.005	24.998	0.021	0.021	0.000	0.000	0.000	0.000
195	A	200	TYR	0	-0.056	-0.013	21.091	0.043	0.043	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.127	0.075	23.133	-0.038	-0.038	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.104	0.028	19.699	0.010	0.010	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.011	-0.008	20.060	-0.051	-0.051	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.081	-0.039	18.705	0.038	0.038	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.700	-0.826	16.192	-1.164	-1.164	0.000	0.000	0.000	0.000
201	A	206	ILE	0	0.003	0.002	17.533	0.053	0.053	0.000	0.000	0.000	0.000
202	A	207	TRP	0	0.002	0.007	20.073	0.091	0.091	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.019	-0.028	15.355	0.030	0.030	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.003	0.003	15.108	0.042	0.042	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.046	0.024	16.685	0.104	0.104	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.094	-0.046	17.473	0.046	0.046	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.016	0.012	12.031	0.024	0.024	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.009	0.015	15.375	0.089	0.089	0.000	0.000	0.000	0.000
209	A	214	ALA	0	0.009	-0.001	17.628	0.063	0.063	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.847	-0.887	13.934	-0.359	-0.359	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.032	-0.022	12.437	0.047	0.047	0.000	0.000	0.000	0.000
212	A	217	LEU	0	0.001	0.009	16.274	0.049	0.049	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.080	-0.054	19.711	0.002	0.002	0.000	0.000	0.000	0.000
214	A	219	GLY	0	-0.007	0.006	17.284	-0.011	-0.011	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.925	0.965	18.014	0.019	0.019	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.027	0.019	16.197	0.018	0.018	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.017	0.021	18.323	0.022	0.022	0.000	0.000	0.000	0.000
218	A	223	PHE	0	-0.009	-0.020	20.313	0.021	0.021	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.030	0.018	19.974	-0.066	-0.066	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.026	0.015	20.963	0.024	0.024	0.000	0.000	0.000	0.000
221	A	226	THR	0	0.011	-0.009	21.769	-0.054	-0.054	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.854	-0.926	23.866	-0.505	-0.505	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.055	-0.004	21.437	0.039	0.039	0.000	0.000	0.000	0.000
224	A	229	ILE	0	0.004	0.013	25.637	0.017	0.017	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.808	-0.905	26.303	-0.342	-0.342	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.020	0.001	21.122	0.017	0.017	0.000	0.000	0.000	0.000
227	A	232	LEU	0	0.010	0.002	25.298	0.027	0.027	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.883	0.957	28.259	0.324	0.324	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.063	-0.031	24.256	0.040	0.040	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.025	0.021	23.913	0.029	0.029	0.000	0.000	0.000	0.000
231	A	236	LEU	0	0.002	-0.008	27.338	0.029	0.029	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.909	0.971	27.822	0.222	0.222	0.000	0.000	0.000	0.000
233	A	238	LEU	0	0.002	0.006	25.934	0.022	0.022	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.005	-0.020	27.657	0.022	0.022	0.000	0.000	0.000	0.000
235	A	240	GLY	0	-0.005	0.010	30.676	0.013	0.013	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.016	-0.037	33.351	-0.023	-0.023	0.000	0.000	0.000	0.000
237	A	242	PRO	0	-0.024	-0.003	33.747	0.010	0.010	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.057	0.037	35.814	0.010	0.010	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.010	-0.016	39.029	-0.012	-0.012	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.919	-0.972	37.163	-0.211	-0.211	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.023	0.006	32.915	-0.014	-0.014	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.017	0.010	36.598	-0.020	-0.020	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.915	0.961	38.495	0.190	0.190	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.901	0.967	34.123	0.293	0.293	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.021	0.010	34.249	-0.025	-0.025	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.033	0.024	35.239	0.023	0.023	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.024	0.010	34.518	0.021	0.021	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.777	-0.883	36.581	-0.253	-0.253	0.000	0.000	0.000	0.000
249	A	254	SER	0	-0.032	-0.017	36.758	0.009	0.009	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.004	0.005	33.965	0.005	0.005	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.843	0.892	35.561	0.287	0.287	0.000	0.000	0.000	0.000
252	A	257	ASN	0	0.002	0.000	38.305	0.020	0.020	0.000	0.000	0.000	0.000
253	A	258	TYR	0	-0.043	-0.014	31.441	0.017	0.017	0.000	0.000	0.000	0.000
254	A	259	ILE	0	-0.026	-0.016	33.268	0.009	0.009	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.018	-0.022	36.227	0.007	0.007	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.053	-0.007	38.826	0.013	0.013	0.000	0.000	0.000	0.000
257	A	262	LEU	0	0.019	0.006	33.987	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.041	-0.025	38.496	0.011	0.011	0.000	0.000	0.000	0.000
259	A	264	GLN	0	0.016	0.029	39.198	-0.008	-0.008	0.000	0.000	0.000	0.000
260	A	265	MET	0	0.011	0.019	34.640	0.014	0.014	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.003	-0.006	36.908	-0.010	-0.010	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.949	0.980	31.383	0.102	0.102	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.020	0.001	31.744	0.018	0.018	0.000	0.000	0.000	0.000
264	A	269	ASN	0	-0.012	-0.008	33.015	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.079	0.030	26.334	0.008	0.008	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.025	0.014	29.876	0.014	0.014	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.032	-0.031	31.618	0.027	0.027	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.038	-0.017	26.800	0.007	0.007	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.023	-0.011	22.931	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.016	0.019	27.452	0.030	0.030	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.051	-0.030	28.779	0.005	0.005	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.020	0.003	25.434	0.035	0.035	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.014	-0.005	26.136	-0.056	-0.056	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.042	0.008	27.654	-0.020	-0.020	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.005	0.006	28.041	-0.030	-0.030	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.055	0.020	23.725	-0.016	-0.016	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.042	-0.024	25.078	-0.036	-0.036	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.798	-0.858	27.485	0.001	0.001	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.011	0.009	21.945	-0.038	-0.038	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.024	-0.005	21.257	-0.049	-0.049	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.954	-0.977	24.729	-0.078	-0.078	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.821	0.907	27.232	-0.016	-0.016	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.002	0.015	20.211	-0.033	-0.033	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.042	-0.011	21.653	-0.057	-0.057	0.000	0.000	0.000	0.000
285	A	290	VAL	0	-0.002	0.008	25.187	0.014	0.014	0.000	0.000	0.000	0.000
286	A	291	LEU	0	-0.028	-0.003	27.397	-0.040	-0.040	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.853	-0.945	29.019	-0.316	-0.316	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.034	0.021	26.464	0.007	0.007	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.919	-0.967	27.921	-0.334	-0.334	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.849	0.921	30.494	0.220	0.220	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.725	0.839	23.877	0.453	0.453	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.017	0.016	24.037	-0.008	-0.008	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.053	0.011	24.211	-0.028	-0.028	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.078	0.025	20.186	0.047	0.047	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.023	0.006	22.005	0.067	0.067	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.012	-0.009	24.447	0.032	0.032	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.025	-0.022	22.433	0.034	0.034	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.019	-0.006	19.984	0.039	0.039	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.033	0.037	23.682	0.046	0.046	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.111	-0.072	25.728	0.021	0.021	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.028	-0.001	26.879	0.037	0.037	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.084	-0.072	21.098	0.039	0.039	0.000	0.000	0.000	0.000
303	A	308	PHE	0	-0.001	-0.003	19.991	0.040	0.040	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.003	0.001	24.317	0.026	0.026	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.055	-0.028	24.560	0.006	0.006	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.042	-0.049	19.889	0.081	0.081	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.118	-0.053	23.027	-0.021	-0.021	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.826	-0.914	23.904	0.380	0.380	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.072	-0.028	24.399	-0.018	-0.018	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.967	-0.977	26.034	0.135	0.135	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.883	-0.932	20.642	0.524	0.524	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.791	-0.881	20.328	0.295	0.295	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.001	0.018	17.864	-0.101	-0.101	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.035	-0.033	18.983	-0.041	-0.041	0.000	0.000	0.000	0.000
315	A	320	ALA	0	0.000	-0.014	15.617	0.022	0.022	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.919	-0.943	17.143	-0.437	-0.437	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.004	-0.003	17.411	-0.116	-0.116	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.009	0.005	12.382	-0.082	-0.082	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.832	-0.886	17.165	-0.838	-0.838	0.000	0.000	0.000	0.000
320	A	325	GLN	0	-0.016	-0.016	15.615	-0.217	-0.217	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.052	-0.056	17.849	0.018	0.018	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.013	-0.016	13.899	0.081	0.081	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.704	-0.837	15.321	-1.591	-1.591	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.077	-0.006	19.302	0.033	0.033	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.936	0.971	21.930	0.813	0.813	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.914	-0.945	22.246	-0.856	-0.856	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.029	-0.019	21.154	0.051	0.051	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.014	0.000	23.425	-0.038	-0.038	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.017	-0.015	20.274	-0.054	-0.054	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.861	-0.935	20.798	-0.696	-0.696	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.890	-0.939	22.194	-0.654	-0.654	0.000	0.000	0.000	0.000
332	A	337	TRP	0	0.000	-0.009	17.534	-0.072	-0.072	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.899	0.989	17.260	0.637	0.637	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.024	0.003	17.837	-0.008	-0.008	0.000	0.000	0.000	0.000
335	A	340	LEU	0	0.000	0.011	17.625	-0.010	-0.010	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.055	-0.058	12.330	-0.124	-0.124	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.015	-0.003	13.939	-0.048	-0.048	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.861	-0.931	15.921	-0.696	-0.696	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.896	-0.918	12.524	-1.198	-1.198	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.009	0.013	10.833	-0.061	-0.061	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.037	-0.014	12.542	0.087	0.087	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.046	-0.023	15.423	0.056	0.056	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.036	-0.006	8.399	-0.012	-0.012	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.024	-0.008	12.651	0.123	0.123	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.082	-0.041	10.780	-0.076	-0.076	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.919	-0.947	9.719	0.225	0.225	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #347(A:1000:52P)