FMO DATABASE

FMODB ID: P962X

Calculation Name: 3ZSI-A-Xray12

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: 2017-08-22

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	-5769627.212316
FMO2-HF: Nuclear repulsion	5628192.225002
FMO2-HF: Total energy	-141434.987314
FMO2-MP2: Total energy	-141844.169789

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.
-91.343	-56.990	66.471	-27.342	-73.488	-0.078

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.
-91.343	-56.99	66.471	-27.342	-73.488	0.078

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 : 0.078 / q_NPA : 0.056

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	0.871	0.914	15.955	0.052	0.052	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.084	0.051	18.545	-0.071	-0.071	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.021	0.022	13.281	0.061	0.061	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.059	-0.026	13.800	0.004	0.004	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.983	0.992	15.852	0.202	0.202	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.017	0.000	14.955	0.053	0.053	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.937	-0.970	16.001	-0.234	-0.234	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.011	0.003	11.837	0.075	0.075	0.000	0.000	0.000	0.000
9	A	14	ASN	0	0.009	-0.003	11.698	-0.034	-0.034	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.937	0.966	15.606	0.248	0.248	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.013	0.018	11.864	-0.107	-0.107	0.000	0.000	0.000	0.000
12	A	17	ILE	0	-0.009	-0.007	14.879	0.091	0.091	0.000	0.000	0.000	0.000
13	A	18	TRP	0	0.052	0.016	6.245	-0.091	-0.091	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.925	-0.969	12.929	-0.144	-0.144	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.011	0.009	9.556	-0.132	-0.132	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.015	-0.005	11.021	0.082	0.082	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.870	-0.944	13.394	0.378	0.378	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.834	0.935	10.922	-0.423	-0.423	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.054	-0.024	8.849	0.202	0.202	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.011	-0.013	11.840	-0.127	-0.127	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.009	-0.007	12.491	0.129	0.129	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.001	0.005	10.004	0.319	0.319	0.000	0.000	0.000	0.000
23	A	28	SER	0	-0.021	-0.004	8.077	-0.412	-0.412	0.000	0.000	0.000	0.000
24	A	29	PRO	0	0.015	-0.007	7.369	0.523	0.523	0.000	0.000	0.000	0.000
25	A	30	VAL	0	0.000	0.011	2.652	-1.676	-0.983	3.518	-0.833	-3.377	0.005
26	A	31	GLY	0	0.028	0.014	5.316	-1.367	-1.204	-0.001	-0.004	-0.158	0.000
27	A	32	SER	0	-0.076	-0.054	6.410	0.580	0.580	0.000	0.000	0.000	0.000
28	A	33	GLY	0	0.096	0.047	6.787	-0.599	-0.599	0.000	0.000	0.000	0.000
29	A	34	ALA	0	-0.023	-0.009	7.670	0.374	0.374	0.000	0.000	0.000	0.000
30	A	35	TYR	0	-0.029	-0.020	7.746	0.442	0.442	0.000	0.000	0.000	0.000
31	A	36	GLY	0	0.013	0.007	7.602	-0.078	-0.078	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.040	-0.005	6.947	-0.236	-0.236	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.044	0.007	2.335	-3.578	-0.726	3.568	-1.629	-4.791	0.013
34	A	39	CYS	0	-0.042	0.001	4.956	-0.735	-0.512	-0.001	-0.017	-0.206	0.000
35	A	40	ALA	0	0.013	0.013	4.321	0.532	0.771	0.002	-0.045	-0.196	0.000
36	A	41	ALA	0	-0.006	-0.003	5.740	-1.193	-1.151	-0.001	-0.004	-0.037	0.000
37	A	42	PHE	0	-0.003	-0.002	9.045	0.684	0.684	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.723	-0.855	10.000	0.624	0.624	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.029	-0.047	11.905	0.019	0.019	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.897	0.964	14.022	-0.448	-0.448	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.006	-0.015	12.143	0.055	0.055	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.016	0.003	14.979	0.032	0.032	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.014	0.019	10.430	0.285	0.285	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.935	0.957	6.065	-7.225	-7.225	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.032	0.014	5.825	0.988	0.988	0.000	0.000	0.000	0.000
46	A	51	ALA	0	-0.008	-0.002	2.677	-2.462	0.860	1.266	-1.515	-3.073	0.008
47	A	52	VAL	0	0.017	0.001	2.417	-8.998	-6.567	1.612	-1.537	-2.506	-0.020
48	A	53	LYS	1	0.866	0.942	2.428	3.070	6.547	4.247	-2.135	-5.589	0.011
49	A	54	LYS	1	0.866	0.945	3.938	-0.609	-0.182	0.014	-0.099	-0.342	0.001
50	A	55	LEU	0	-0.006	-0.007	6.610	-0.010	-0.010	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.029	-0.029	9.429	0.284	0.284	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.892	0.951	12.189	0.824	0.824	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.084	0.049	12.839	-0.021	-0.021	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.064	0.017	14.286	-0.045	-0.045	0.000	0.000	0.000	0.000
55	A	60	GLN	0	0.008	0.017	17.593	0.173	0.173	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.019	0.000	18.844	0.049	0.049	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.105	0.050	18.998	-0.083	-0.083	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.016	0.010	16.750	-0.079	-0.079	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.107	-0.060	14.676	-0.147	-0.147	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.047	0.032	14.218	-0.168	-0.168	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.832	0.921	14.976	0.954	0.954	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.891	0.954	10.668	1.777	1.777	0.000	0.000	0.000	0.000
63	A	68	THR	0	0.008	-0.004	10.429	-0.392	-0.392	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.012	0.025	10.123	-0.260	-0.260	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.813	0.875	10.977	1.764	1.764	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.857	-0.928	4.176	-7.531	-7.196	0.000	-0.032	-0.304	0.000
67	A	72	LEU	0	-0.014	-0.008	6.886	-0.453	-0.453	0.000	0.000	0.000	0.000
68	A	73	ARG	1	0.891	0.934	8.119	1.336	1.336	0.000	0.000	0.000	0.000
69	A	74	LEU	0	0.008	0.019	7.615	0.212	0.212	0.000	0.000	0.000	0.000
70	A	75	LEU	0	0.002	-0.018	2.100	-0.528	-0.610	2.224	-0.533	-1.609	-0.008
71	A	76	LYS	1	0.759	0.847	6.104	1.711	1.711	0.000	0.000	0.000	0.000
72	A	77	HIS	0	-0.039	-0.026	9.009	0.298	0.298	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.094	-0.028	7.512	0.434	0.434	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.942	0.972	9.094	0.590	0.590	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.092	0.035	11.089	0.164	0.164	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.828	-0.895	11.130	1.022	1.022	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.020	-0.017	10.430	0.329	0.329	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.015	-0.009	8.101	-0.202	-0.202	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.041	-0.008	2.788	-1.714	0.093	0.618	-0.443	-1.982	0.000
80	A	85	GLY	0	0.087	0.045	5.515	-0.894	-0.894	0.000	0.000	0.000	0.000
81	A	86	LEU	0	-0.073	-0.034	2.709	-1.470	-0.234	0.648	-0.630	-1.253	0.005
82	A	87	LEU	0	0.010	0.000	4.850	0.184	0.334	-0.001	-0.007	-0.142	0.000
83	A	88	ASP	-1	-0.870	-0.942	5.446	-0.224	-0.224	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.017	0.006	5.239	-0.349	-0.346	-0.001	-0.007	0.004	0.000
85	A	90	PHE	0	-0.022	-0.004	7.431	0.233	0.233	0.000	0.000	0.000	0.000
86	A	91	THR	0	0.001	-0.035	10.218	-0.122	-0.122	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.011	-0.006	13.044	0.060	0.060	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.049	0.004	15.946	0.055	0.055	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.936	0.945	18.031	0.172	0.172	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.020	-0.014	20.819	0.011	0.011	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.064	0.019	20.034	-0.036	-0.036	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.951	-0.976	21.337	-0.383	-0.383	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.883	-0.918	20.743	-0.358	-0.358	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.050	-0.017	13.495	-0.027	-0.027	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.058	-0.053	17.364	-0.077	-0.077	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.914	-0.947	12.979	-0.830	-0.830	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.017	0.004	8.139	0.064	0.064	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.003	0.008	6.899	-0.059	-0.059	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.002	0.008	2.687	-2.253	-0.077	0.854	-0.993	-2.036	0.008
100	A	105	VAL	0	0.010	0.007	2.707	-5.392	-2.692	1.395	-1.456	-2.639	-0.006
101	A	106	THR	0	0.014	0.013	2.402	-2.935	0.151	5.597	-2.129	-6.555	0.006
102	A	107	HIS	0	0.076	0.023	3.879	0.040	0.492	0.011	-0.077	-0.387	0.000
103	A	108	LEU	0	-0.096	-0.031	2.892	-4.679	-0.857	1.914	-1.590	-4.147	0.011
104	A	109	MET	0	0.028	0.016	2.150	-8.522	-8.764	6.558	-1.928	-4.389	0.026
105	A	110	GLY	0	-0.021	-0.033	1.713	-11.026	-19.514	15.565	-3.741	-3.335	0.030
106	A	111	ALA	0	0.002	0.014	2.952	-11.540	-9.136	1.274	-0.752	-2.925	0.004
107	A	112	ASP	-1	-0.854	-0.913	2.235	-5.377	-3.843	6.011	-1.840	-5.705	-0.016
108	A	113	LEU	0	0.050	0.015	3.415	0.129	-0.007	0.093	0.425	-0.382	0.000
109	A	114	ASN	0	-0.021	-0.018	5.843	0.349	0.349	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.095	-0.062	4.104	0.032	0.279	0.001	-0.056	-0.192	0.000
111	A	116	ILE	0	0.086	0.057	6.711	0.215	0.215	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.015	0.009	9.361	-0.063	-0.063	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.826	0.903	10.909	0.634	0.634	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.104	-0.039	9.969	-0.113	-0.113	0.000	0.000	0.000	0.000
115	A	120	GLN	0	0.005	0.000	13.393	-0.010	-0.010	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.836	0.929	14.314	-0.259	-0.259	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.023	0.014	13.596	0.054	0.054	0.000	0.000	0.000	0.000
118	A	123	THR	0	0.006	0.009	17.699	-0.088	-0.088	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.740	-0.874	19.819	0.417	0.417	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.841	-0.896	21.359	0.861	0.861	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.015	0.000	15.442	0.167	0.167	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.029	-0.017	16.642	0.077	0.077	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.044	-0.028	17.715	0.008	0.008	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.084	0.049	14.158	-0.100	-0.100	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.005	-0.005	11.276	0.042	0.042	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.014	-0.023	13.903	-0.087	-0.087	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.015	-0.015	16.113	-0.098	-0.098	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.030	0.006	12.774	0.169	0.169	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.038	-0.011	11.477	-0.165	-0.165	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.028	-0.018	13.786	-0.260	-0.260	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.802	0.901	15.839	-0.857	-0.857	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.021	0.005	13.714	-0.086	-0.086	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.040	-0.036	14.577	-0.254	-0.254	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.878	0.944	16.028	-0.081	-0.081	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.055	0.041	12.039	-0.012	-0.012	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.006	0.010	10.998	-0.112	-0.112	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.113	-0.078	14.629	0.034	0.034	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.052	-0.023	17.789	0.032	0.032	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.006	0.014	15.410	0.034	0.034	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.922	-0.966	17.450	-0.704	-0.704	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.055	-0.016	12.218	-0.109	-0.109	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.062	-0.039	15.948	0.105	0.105	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.026	-0.032	8.738	0.167	0.167	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.871	0.919	12.959	1.109	1.109	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.924	-0.962	12.044	-1.783	-1.783	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.060	0.045	11.051	-0.251	-0.251	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.861	0.906	9.537	2.312	2.312	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.047	0.023	8.766	-0.092	-0.092	0.000	0.000	0.000	0.000
149	A	154	SER	0	0.005	-0.009	5.384	0.349	0.349	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.042	-0.020	4.632	-1.540	-1.234	0.002	-0.037	-0.271	0.000
151	A	156	LEU	0	-0.005	0.007	5.526	-0.196	-0.102	-0.001	-0.014	-0.080	0.000
152	A	157	ALA	0	0.011	0.003	3.254	-2.448	-0.559	0.914	-0.700	-2.103	0.003
153	A	158	VAL	0	-0.035	-0.038	4.036	-1.326	-1.344	0.027	0.342	-0.351	0.000
154	A	159	ASN	0	-0.016	0.004	5.481	4.702	4.895	-0.001	-0.009	-0.183	0.000
155	A	160	GLU	-1	-0.964	-1.001	7.318	2.383	2.383	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.914	-0.950	10.063	2.912	2.912	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.062	-0.044	10.906	-0.350	-0.350	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.856	-0.903	9.661	3.295	3.295	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.026	-0.015	8.361	1.296	1.296	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.860	0.921	5.558	-3.941	-3.941	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.028	-0.020	6.868	0.056	0.056	0.000	0.000	0.000	0.000
162	A	167	LEU	0	-0.022	-0.006	2.656	-3.713	-1.949	4.855	-1.248	-5.371	0.000
163	A	168	ASP	-1	-0.811	-0.897	3.400	-11.553	-10.104	0.016	-0.552	-0.914	-0.004
164	A	169	PHE	0	-0.068	-0.060	4.384	1.641	1.995	-0.001	-0.044	-0.310	0.000
165	A	170	GLY	0	0.027	0.035	3.454	-3.347	-1.662	0.168	-0.543	-1.310	-0.003
166	A	171	LEU	0	-0.081	-0.045	2.259	-2.331	-0.646	3.508	-0.922	-4.271	0.004
167	A	172	ALA	0	-0.001	-0.015	5.033	0.524	0.603	-0.001	-0.008	-0.071	0.000
168	A	173	ARG	1	0.808	0.889	4.825	2.472	2.472	0.000	0.000	0.000	0.000
169	A	174	HIS	0	-0.008	-0.012	6.790	0.342	0.342	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.022	-0.021	9.000	0.189	0.189	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.818	-0.891	9.574	-1.103	-1.103	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.791	-0.859	10.405	-1.178	-1.178	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.868	-0.934	12.673	-1.112	-1.112	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.063	-0.035	12.843	0.159	0.159	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.037	-0.026	14.321	0.130	0.130	0.000	0.000	0.000	0.000
176	A	181	GLY	0	-0.005	0.005	16.968	0.090	0.090	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.080	-0.032	14.085	0.081	0.081	0.000	0.000	0.000	0.000
178	A	183	VAL	0	0.015	0.007	15.204	-0.104	-0.104	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.042	0.025	14.016	0.093	0.093	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.009	-0.004	14.170	-0.070	-0.070	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.791	0.883	15.525	0.821	0.821	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.025	-0.008	14.798	0.029	0.029	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.028	-0.040	13.599	0.013	0.013	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.896	0.979	16.073	1.256	1.256	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.039	0.026	19.381	0.069	0.069	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.043	0.023	22.356	-0.039	-0.039	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.755	-0.887	24.709	-0.519	-0.519	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.011	-0.021	19.649	-0.024	-0.024	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.079	-0.020	21.896	-0.043	-0.043	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.070	-0.035	25.478	0.016	0.016	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.064	-0.023	25.276	0.018	0.018	0.000	0.000	0.000	0.000
192	A	197	TRP	0	0.019	0.014	26.817	0.017	0.017	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.056	-0.025	24.196	0.018	0.018	0.000	0.000	0.000	0.000
194	A	199	HIS	0	-0.006	-0.016	25.065	0.036	0.036	0.000	0.000	0.000	0.000
195	A	200	TYR	0	-0.055	-0.011	21.117	0.040	0.040	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.134	0.081	23.155	-0.034	-0.034	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.101	0.025	19.714	0.007	0.007	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.016	-0.012	20.080	-0.050	-0.050	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.073	-0.035	18.733	0.035	0.035	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.702	-0.830	16.212	-1.112	-1.112	0.000	0.000	0.000	0.000
201	A	206	ILE	0	0.001	0.003	17.533	0.049	0.049	0.000	0.000	0.000	0.000
202	A	207	TRP	0	0.010	0.010	20.061	0.087	0.087	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.022	-0.031	15.369	0.026	0.026	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.002	0.002	15.133	0.034	0.034	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.051	0.025	16.685	0.097	0.097	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.094	-0.045	17.463	0.042	0.042	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.014	0.011	12.031	0.018	0.018	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.010	0.017	15.375	0.081	0.081	0.000	0.000	0.000	0.000
209	A	214	ALA	0	0.011	0.000	17.628	0.059	0.059	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.802	-0.863	13.956	-0.446	-0.446	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.019	-0.011	12.454	0.039	0.039	0.000	0.000	0.000	0.000
212	A	217	LEU	0	0.000	0.008	16.292	0.048	0.048	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.060	-0.042	19.856	0.009	0.009	0.000	0.000	0.000	0.000
214	A	219	GLY	0	0.003	0.010	17.301	-0.006	-0.006	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.907	0.957	18.035	0.056	0.056	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.016	0.011	16.209	0.025	0.025	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.015	0.020	18.345	0.022	0.022	0.000	0.000	0.000	0.000
218	A	223	PHE	0	-0.011	-0.019	20.364	0.023	0.023	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.030	0.016	20.006	-0.063	-0.063	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.019	0.010	20.984	0.025	0.025	0.000	0.000	0.000	0.000
221	A	226	THR	0	0.015	-0.007	21.788	-0.050	-0.050	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.849	-0.931	23.884	-0.509	-0.509	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.045	-0.011	21.448	0.036	0.036	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.001	0.011	25.654	0.017	0.017	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.813	-0.911	26.323	-0.357	-0.357	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.023	0.000	21.169	0.013	0.013	0.000	0.000	0.000	0.000
227	A	232	LEU	0	0.007	0.002	25.317	0.026	0.026	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.885	0.960	28.260	0.335	0.335	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.064	-0.030	24.298	0.040	0.040	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.019	0.019	23.938	0.028	0.028	0.000	0.000	0.000	0.000
231	A	236	LEU	0	0.000	-0.007	27.357	0.028	0.028	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.934	0.970	27.873	0.240	0.240	0.000	0.000	0.000	0.000
233	A	238	LEU	0	-0.018	0.000	25.973	0.021	0.021	0.000	0.000	0.000	0.000
234	A	239	VAL	0	0.010	-0.012	27.676	0.023	0.023	0.000	0.000	0.000	0.000
235	A	240	GLY	0	-0.003	0.014	30.676	0.014	0.014	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.027	-0.032	33.351	-0.022	-0.022	0.000	0.000	0.000	0.000
237	A	242	PRO	0	-0.020	-0.002	33.752	0.010	0.010	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.064	0.041	35.814	0.009	0.009	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.007	-0.017	39.029	-0.012	-0.012	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.916	-0.971	37.163	-0.207	-0.207	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.018	0.004	32.939	-0.013	-0.013	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.022	0.012	36.619	-0.019	-0.019	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.913	0.959	38.495	0.185	0.185	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.905	0.971	34.122	0.283	0.283	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.022	0.009	34.239	-0.024	-0.024	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.032	0.023	35.290	0.021	0.021	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.021	0.007	34.552	0.020	0.020	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.777	-0.883	36.601	-0.248	-0.248	0.000	0.000	0.000	0.000
249	A	254	SER	0	-0.018	-0.013	36.776	0.015	0.015	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.000	0.008	33.972	0.003	0.003	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.844	0.895	35.561	0.280	0.280	0.000	0.000	0.000	0.000
252	A	257	ASN	0	0.014	0.006	38.305	0.019	0.019	0.000	0.000	0.000	0.000
253	A	258	TYR	0	-0.026	-0.008	31.485	0.016	0.016	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.001	-0.001	33.285	0.009	0.009	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.019	-0.020	36.227	0.005	0.005	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.090	-0.029	38.297	0.013	0.013	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.029	-0.008	33.874	0.010	0.010	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.006	-0.013	38.074	0.006	0.006	0.000	0.000	0.000	0.000
259	A	264	GLN	0	-0.007	-0.004	38.651	-0.009	-0.009	0.000	0.000	0.000	0.000
260	A	265	MET	0	0.015	0.030	34.795	0.009	0.009	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.004	-0.004	37.186	-0.010	-0.010	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.847	0.919	31.814	0.075	0.075	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.038	-0.007	31.976	0.018	0.018	0.000	0.000	0.000	0.000
264	A	269	ASN	0	-0.013	-0.016	32.834	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.099	0.039	26.343	0.009	0.009	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.009	0.008	29.896	0.012	0.012	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.029	-0.029	31.637	0.025	0.025	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.042	-0.017	26.831	0.005	0.005	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.019	-0.009	22.954	-0.006	-0.006	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.015	0.018	27.472	0.029	0.029	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.033	-0.021	28.799	0.002	0.002	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.023	0.004	25.458	0.033	0.033	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.024	0.000	26.133	-0.050	-0.050	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.039	0.005	27.654	-0.019	-0.019	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.004	0.006	28.064	-0.028	-0.028	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.050	0.018	23.736	-0.014	-0.014	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.041	-0.026	25.078	-0.036	-0.036	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.807	-0.869	27.485	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.005	0.008	22.014	-0.036	-0.036	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.030	-0.003	21.273	-0.046	-0.046	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.852	-0.910	24.729	-0.084	-0.084	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.833	0.918	27.238	-0.011	-0.011	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.006	0.013	20.186	-0.032	-0.032	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.042	-0.012	21.668	-0.055	-0.055	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.009	0.014	25.187	0.013	0.013	0.000	0.000	0.000	0.000
286	A	291	LEU	0	-0.029	-0.008	27.397	-0.039	-0.039	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.852	-0.944	29.019	-0.306	-0.306	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.026	0.017	26.496	0.007	0.007	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.923	-0.970	27.941	-0.320	-0.320	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.850	0.921	30.514	0.212	0.212	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.732	0.854	23.938	0.437	0.437	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.018	0.016	24.056	-0.006	-0.006	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.048	0.007	24.227	-0.027	-0.027	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.079	0.026	20.222	0.044	0.044	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.023	0.007	22.005	0.065	0.065	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.015	-0.011	24.462	0.029	0.029	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.025	-0.022	22.451	0.032	0.032	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.017	-0.006	19.999	0.036	0.036	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.032	0.038	23.682	0.045	0.045	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.107	-0.067	25.736	0.018	0.018	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.026	-0.004	26.879	0.036	0.036	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.081	-0.066	21.102	0.036	0.036	0.000	0.000	0.000	0.000
303	A	308	PHE	0	-0.004	-0.004	19.994	0.037	0.037	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.004	0.002	24.317	0.028	0.028	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.054	-0.028	24.568	0.006	0.006	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.044	-0.051	19.893	0.079	0.079	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.118	-0.058	23.027	-0.019	-0.019	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.818	-0.912	23.969	0.388	0.388	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.079	-0.033	24.458	-0.015	-0.015	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.970	-0.977	26.088	0.149	0.149	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.884	-0.933	20.709	0.546	0.546	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.789	-0.881	20.386	0.308	0.308	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.002	0.014	17.894	-0.101	-0.101	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.037	-0.034	19.004	-0.039	-0.039	0.000	0.000	0.000	0.000
315	A	320	ALA	0	0.002	-0.012	15.690	0.024	0.024	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.916	-0.941	17.140	-0.387	-0.387	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.007	-0.006	17.432	-0.112	-0.112	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.008	0.005	12.430	-0.079	-0.079	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.829	-0.888	17.183	-0.787	-0.787	0.000	0.000	0.000	0.000
320	A	325	GLN	0	-0.020	-0.016	15.647	-0.210	-0.210	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.044	-0.051	17.862	0.015	0.015	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.014	-0.015	13.909	0.077	0.077	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.707	-0.843	15.338	-1.507	-1.507	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.081	-0.012	19.311	0.031	0.031	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.937	0.971	21.935	0.765	0.765	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.918	-0.949	22.250	-0.808	-0.808	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.033	-0.019	21.162	0.048	0.048	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.016	0.001	23.424	-0.036	-0.036	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.013	-0.016	20.279	-0.051	-0.051	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.863	-0.935	20.794	-0.645	-0.645	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.886	-0.937	22.192	-0.609	-0.609	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.006	-0.010	17.535	-0.068	-0.068	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.903	0.989	17.259	0.583	0.583	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.024	0.004	17.834	-0.005	-0.005	0.000	0.000	0.000	0.000
335	A	340	LEU	0	0.002	0.012	17.637	-0.008	-0.008	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.054	-0.057	12.345	-0.117	-0.117	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.013	-0.004	13.939	-0.047	-0.047	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.861	-0.931	15.921	-0.639	-0.639	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.903	-0.934	12.541	-1.115	-1.115	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.011	0.007	10.844	-0.057	-0.057	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.035	-0.014	12.542	0.084	0.084	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.054	-0.029	15.498	0.054	0.054	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.036	-0.005	8.399	-0.016	-0.016	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.021	-0.009	12.651	0.119	0.119	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.085	-0.041	10.768	-0.073	-0.073	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.920	-0.947	9.729	0.290	0.290	0.000	0.000	0.000	0.000

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