FMO DATABASE

FMODB ID: PZZNP

Calculation Name: 4KIN-D-Xray9

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: 5-(2-chlorophenyl)-n-[5-(cyclopropylcarbamoyl)-2-methylphenyl]thiophene-2-carboxamide

ligand 3-letter code: 1M8

PDB ID: 4KIN

Chain ID: D

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	-5800589.703496
FMO2-HF: Nuclear repulsion	5659674.114389
FMO2-HF: Total energy	-140915.589108
FMO2-MP2: Total energy	-141325.225832

3D Structure

Snapshot

Ligand structure

1M8

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.
-123.603	-87.478	108.275	-38.303	-106.099	0.051

Interactive mode: IFIE and PIEDA for fragment #347(D:401:1M8)

Summations of interaction energy for fragment #347(D:401:1M8)

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.
-123.603	-87.478	108.275	-38.303	-106.099	-0.051

Interaction energy analysis for fragmet #347(D:401:1M8)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.052 / q_NPA : -0.004

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	D	6	PRO	1	0.860	0.909	15.642	0.604	0.604	0.000	0.000	0.000	0.000
2	D	7	THR	0	0.101	0.067	18.644	0.017	0.017	0.000	0.000	0.000	0.000
3	D	8	PHE	0	0.025	0.021	12.928	-0.058	-0.058	0.000	0.000	0.000	0.000
4	D	9	TYR	0	-0.070	-0.037	13.955	0.097	0.097	0.000	0.000	0.000	0.000
5	D	10	ARG	1	0.930	0.967	15.763	0.021	0.021	0.000	0.000	0.000	0.000
6	D	11	GLN	0	0.052	0.014	14.239	-0.088	-0.088	0.000	0.000	0.000	0.000
7	D	12	GLU	-1	-0.859	-0.863	15.871	0.454	0.454	0.000	0.000	0.000	0.000
8	D	13	LEU	0	0.023	0.011	11.190	-0.020	-0.020	0.000	0.000	0.000	0.000
9	D	14	ASN	0	-0.037	-0.016	11.214	0.173	0.173	0.000	0.000	0.000	0.000
10	D	15	LYS	1	0.872	0.867	15.121	-0.657	-0.657	0.000	0.000	0.000	0.000
11	D	16	THR	0	-0.008	-0.012	12.973	-0.102	-0.102	0.000	0.000	0.000	0.000
12	D	17	ILE	0	0.031	0.017	15.234	0.006	0.006	0.000	0.000	0.000	0.000
13	D	18	TRP	0	-0.012	0.012	6.288	-0.066	-0.066	0.000	0.000	0.000	0.000
14	D	19	GLU	-1	-0.889	-0.970	12.567	-0.227	-0.227	0.000	0.000	0.000	0.000
15	D	20	VAL	0	0.003	0.004	9.542	-0.097	-0.097	0.000	0.000	0.000	0.000
16	D	21	PRO	0	-0.021	-0.002	11.251	0.087	0.087	0.000	0.000	0.000	0.000
17	D	22	GLU	-1	-0.895	-0.967	13.748	-0.482	-0.482	0.000	0.000	0.000	0.000
18	D	23	ARG	1	0.833	0.908	11.947	1.457	1.457	0.000	0.000	0.000	0.000
19	D	24	TYR	0	-0.048	-0.036	9.395	-0.108	-0.108	0.000	0.000	0.000	0.000
20	D	25	GLN	0	-0.012	-0.006	12.181	0.221	0.221	0.000	0.000	0.000	0.000
21	D	26	ASN	0	-0.020	-0.023	12.248	-0.172	-0.172	0.000	0.000	0.000	0.000
22	D	27	LEU	0	0.021	0.026	8.864	-0.054	-0.054	0.000	0.000	0.000	0.000
23	D	28	SER	0	-0.001	-0.002	7.605	0.162	0.162	0.000	0.000	0.000	0.000
24	D	29	PRO	0	-0.026	-0.021	7.030	0.185	0.185	0.000	0.000	0.000	0.000
25	D	30	VAL	0	0.053	0.019	2.488	-3.149	-0.985	1.539	-0.896	-2.807	0.011
26	D	31	GLY	0	-0.035	0.008	4.999	0.090	0.458	-0.001	-0.018	-0.350	0.000
27	D	32	SER	0	-0.047	-0.047	6.414	-0.626	-0.548	-0.001	-0.001	-0.076	0.000
28	D	33	GLY	0	0.003	0.024	5.310	-0.522	-0.522	0.000	0.000	0.000	0.000
29	D	34	ALA	0	-0.080	-0.035	6.377	-0.475	-0.475	0.000	0.000	0.000	0.000
30	D	35	TYR	0	0.035	-0.017	2.623	-9.856	-5.010	9.974	-2.799	-12.022	-0.004
31	D	36	GLY	0	0.024	0.027	4.303	1.734	1.999	0.000	-0.040	-0.226	0.000
32	D	37	SER	0	-0.044	-0.026	6.883	-0.311	-0.311	0.000	0.000	0.000	0.000
33	D	38	VAL	0	0.007	0.006	2.557	-6.094	-2.832	2.246	-1.340	-4.168	0.017
34	D	39	CYS	0	-0.042	-0.009	5.137	-0.565	-0.565	0.000	0.000	0.000	0.000
35	D	40	ALA	0	0.023	0.023	4.291	-0.848	-0.726	-0.001	-0.022	-0.100	0.000
36	D	41	ALA	0	0.007	-0.001	5.556	0.299	0.299	0.000	0.000	0.000	0.000
37	D	42	PHE	0	0.011	0.014	8.858	-0.361	-0.361	0.000	0.000	0.000	0.000
38	D	43	ASP	-1	-0.726	-0.845	10.394	-1.400	-1.400	0.000	0.000	0.000	0.000
39	D	44	THR	0	-0.029	-0.046	12.297	0.079	0.079	0.000	0.000	0.000	0.000
40	D	45	LYS	1	0.906	0.968	14.708	1.029	1.029	0.000	0.000	0.000	0.000
41	D	46	THR	0	-0.016	-0.020	12.557	0.064	0.064	0.000	0.000	0.000	0.000
42	D	47	GLY	0	-0.008	0.010	15.403	0.057	0.057	0.000	0.000	0.000	0.000
43	D	48	LEU	0	0.004	0.015	11.033	0.010	0.010	0.000	0.000	0.000	0.000
44	D	49	ARG	1	0.945	0.968	5.641	1.788	1.788	0.000	0.000	0.000	0.000
45	D	50	VAL	0	0.000	-0.007	6.009	-0.273	-0.273	0.000	0.000	0.000	0.000
46	D	51	ALA	0	-0.012	-0.006	2.834	-0.803	1.363	1.248	-1.026	-2.387	0.008
47	D	52	VAL	0	0.004	0.000	2.949	-4.567	-2.914	0.416	-0.758	-1.311	-0.007
48	D	53	LYS	1	0.866	0.910	2.396	-7.826	-4.815	7.112	-2.734	-7.390	0.022
49	D	54	LYS	1	0.851	0.930	3.557	-2.088	-2.080	0.018	0.196	-0.222	0.000
50	D	55	LEU	0	0.011	0.001	4.938	0.989	0.989	0.000	0.000	0.000	0.000
51	D	56	SER	0	-0.001	-0.006	7.896	-0.108	-0.108	0.000	0.000	0.000	0.000
52	D	57	ARG	1	0.952	0.971	11.298	-0.608	-0.608	0.000	0.000	0.000	0.000
53	D	58	PRO	0	0.080	0.055	10.584	0.032	0.032	0.000	0.000	0.000	0.000
54	D	59	PHE	0	0.071	0.021	12.406	-0.055	-0.055	0.000	0.000	0.000	0.000
55	D	60	GLN	0	-0.077	-0.023	15.745	0.042	0.042	0.000	0.000	0.000	0.000
56	D	61	SER	0	0.047	0.009	16.760	0.005	0.005	0.000	0.000	0.000	0.000
57	D	62	ILE	0	0.072	0.029	16.513	-0.051	-0.051	0.000	0.000	0.000	0.000
58	D	63	ILE	0	0.008	0.021	13.528	-0.092	-0.092	0.000	0.000	0.000	0.000
59	D	64	HIS	0	-0.096	-0.060	12.473	0.018	0.018	0.000	0.000	0.000	0.000
60	D	65	ALA	0	0.039	0.030	11.700	-0.174	-0.174	0.000	0.000	0.000	0.000
61	D	66	LYS	1	0.843	0.923	11.279	0.077	0.077	0.000	0.000	0.000	0.000
62	D	67	ARG	1	0.758	0.799	8.382	-0.633	-0.633	0.000	0.000	0.000	0.000
63	D	68	THR	0	-0.033	-0.017	7.007	-0.489	-0.489	0.000	0.000	0.000	0.000
64	D	69	TYR	0	0.000	0.017	7.452	-0.507	-0.507	0.000	0.000	0.000	0.000
65	D	70	ARG	1	0.781	0.851	4.925	0.542	0.542	0.000	0.000	0.000	0.000
66	D	71	GLU	-1	-0.766	-0.861	1.854	-21.563	-23.691	14.642	-5.173	-7.340	-0.058
67	D	72	LEU	0	-0.023	-0.010	3.228	-1.905	-0.917	0.073	-0.487	-0.575	-0.005
68	D	73	ARG	1	0.894	0.938	5.843	1.122	1.122	0.000	0.000	0.000	0.000
69	D	74	LEU	0	-0.006	0.004	2.493	-0.780	0.058	0.872	-0.316	-1.393	-0.001
70	D	75	LEU	0	-0.046	-0.026	1.972	-1.689	-0.825	6.874	-1.663	-6.074	0.000
71	D	76	LYS	1	0.764	0.856	4.517	1.555	1.647	0.000	-0.020	-0.072	0.000
72	D	77	HIS	0	-0.046	-0.022	7.530	0.125	0.125	0.000	0.000	0.000	0.000
73	D	78	MET	0	-0.078	-0.012	4.677	0.160	0.298	-0.001	-0.005	-0.133	0.000
74	D	79	LYS	1	0.949	0.961	7.626	0.726	0.726	0.000	0.000	0.000	0.000
75	D	80	HIS	0	0.085	0.047	9.878	0.115	0.115	0.000	0.000	0.000	0.000
76	D	81	GLU	-1	-0.851	-0.925	10.307	0.009	0.009	0.000	0.000	0.000	0.000
77	D	82	ASN	0	-0.017	-0.007	10.971	-0.166	-0.166	0.000	0.000	0.000	0.000
78	D	83	VAL	0	-0.032	-0.009	5.677	0.765	0.765	0.000	0.000	0.000	0.000
79	D	84	ILE	0	-0.087	-0.028	2.506	-5.497	-2.389	1.867	-1.284	-3.690	0.014
80	D	85	GLY	0	0.080	0.040	5.100	-0.217	0.009	-0.001	-0.007	-0.219	0.000
81	D	86	LEU	0	-0.055	-0.034	4.701	-1.380	-1.149	-0.001	-0.010	-0.220	0.000
82	D	87	LEU	0	-0.018	-0.019	6.213	0.408	0.408	0.000	0.000	0.000	0.000
83	D	88	ASP	-1	-0.854	-0.924	7.025	-1.178	-1.178	0.000	0.000	0.000	0.000
84	D	89	VAL	0	0.003	0.015	6.612	-0.679	-0.679	0.000	0.000	0.000	0.000
85	D	90	PHE	0	-0.026	-0.006	7.844	0.393	0.393	0.000	0.000	0.000	0.000
86	D	91	THR	0	0.014	-0.033	9.933	0.014	0.014	0.000	0.000	0.000	0.000
87	D	92	PRO	0	-0.002	0.009	12.753	-0.001	-0.001	0.000	0.000	0.000	0.000
88	D	93	ALA	0	-0.041	-0.004	15.562	0.052	0.052	0.000	0.000	0.000	0.000
89	D	94	ARG	1	0.958	0.971	17.739	0.254	0.254	0.000	0.000	0.000	0.000
90	D	95	SER	0	-0.009	0.000	20.433	0.003	0.003	0.000	0.000	0.000	0.000
91	D	96	LEU	0	0.066	0.032	18.972	-0.019	-0.019	0.000	0.000	0.000	0.000
92	D	97	GLU	-1	-0.903	-0.960	20.213	-0.263	-0.263	0.000	0.000	0.000	0.000
93	D	98	GLU	-1	-0.972	-0.982	20.744	-0.203	-0.203	0.000	0.000	0.000	0.000
94	D	99	PHE	0	-0.076	-0.029	12.383	-0.006	-0.006	0.000	0.000	0.000	0.000
95	D	100	ASN	0	-0.034	-0.033	16.026	0.017	0.017	0.000	0.000	0.000	0.000
96	D	101	ASP	-1	-0.934	-0.961	12.135	0.063	0.063	0.000	0.000	0.000	0.000
97	D	102	VAL	0	0.037	0.018	7.021	-0.095	-0.095	0.000	0.000	0.000	0.000
98	D	103	TYR	0	0.005	0.007	6.403	0.444	0.444	0.000	0.000	0.000	0.000
99	D	104	LEU	0	0.018	0.015	2.074	-1.568	-0.897	2.930	-0.893	-2.708	0.000
100	D	105	VAL	0	0.026	0.015	2.625	-2.781	-1.045	0.868	-1.011	-1.593	-0.015
101	D	106	THR	0	0.059	0.040	2.265	-11.692	-7.926	6.577	-2.927	-7.416	-0.028
102	D	107	HIS	0	0.098	0.037	3.679	0.159	0.602	-0.001	0.035	-0.477	0.000
103	D	108	LEU	0	-0.033	-0.014	2.103	-7.074	-4.987	3.362	-1.624	-3.825	-0.003
104	D	109	MET	0	-0.019	0.003	2.100	-3.962	-4.880	6.104	-1.642	-3.545	-0.020
105	D	110	GLY	0	0.001	-0.011	3.383	-0.400	0.788	0.099	-0.456	-0.830	0.003
106	D	111	ALA	0	-0.005	0.000	2.497	-3.446	-1.661	3.149	-1.538	-3.396	-0.002
107	D	112	ASP	-1	-0.777	-0.867	2.485	2.561	-0.246	7.956	0.085	-5.235	-0.003
108	D	113	LEU	0	0.073	0.025	3.521	-0.344	-0.803	0.121	0.700	-0.362	0.001
109	D	114	ASN	0	0.020	0.007	6.564	-0.327	-0.327	0.000	0.000	0.000	0.000
110	D	115	ASN	0	-0.104	-0.048	3.131	-3.558	-2.493	0.066	-0.381	-0.749	-0.004
111	D	116	ILE	0	0.043	0.031	6.600	0.026	0.026	0.000	0.000	0.000	0.000
112	D	117	VAL	0	0.010	0.016	8.777	0.058	0.058	0.000	0.000	0.000	0.000
113	D	118	LYS	1	0.886	0.944	8.754	0.598	0.598	0.000	0.000	0.000	0.000
114	D	119	CYS	0	-0.046	-0.026	11.983	0.036	0.036	0.000	0.000	0.000	0.000
115	D	120	GLN	0	-0.025	-0.009	13.836	-0.014	-0.014	0.000	0.000	0.000	0.000
116	D	121	LYS	1	0.932	0.968	16.608	-0.167	-0.167	0.000	0.000	0.000	0.000
117	D	122	LEU	0	-0.030	-0.004	14.075	-0.046	-0.046	0.000	0.000	0.000	0.000
118	D	123	THR	0	-0.018	-0.019	18.524	0.026	0.026	0.000	0.000	0.000	0.000
119	D	124	ASP	-1	-0.745	-0.872	20.513	0.259	0.259	0.000	0.000	0.000	0.000
120	D	125	ASP	-1	-0.882	-0.936	22.001	0.105	0.105	0.000	0.000	0.000	0.000
121	D	126	HIS	0	0.057	0.023	13.942	0.040	0.040	0.000	0.000	0.000	0.000
122	D	127	VAL	0	-0.027	-0.021	17.305	0.056	0.056	0.000	0.000	0.000	0.000
123	D	128	GLN	0	-0.032	-0.014	17.978	0.063	0.063	0.000	0.000	0.000	0.000
124	D	129	PHE	0	0.067	0.041	15.186	0.083	0.083	0.000	0.000	0.000	0.000
125	D	130	LEU	0	-0.025	-0.013	11.655	0.080	0.080	0.000	0.000	0.000	0.000
126	D	131	ILE	0	-0.018	-0.033	14.251	0.178	0.178	0.000	0.000	0.000	0.000
127	D	132	TYR	0	-0.013	-0.015	16.438	0.111	0.111	0.000	0.000	0.000	0.000
128	D	133	GLN	0	0.013	-0.002	13.008	0.014	0.014	0.000	0.000	0.000	0.000
129	D	134	ILE	0	-0.039	-0.010	11.617	0.157	0.157	0.000	0.000	0.000	0.000
130	D	135	LEU	0	0.000	-0.012	12.670	0.114	0.114	0.000	0.000	0.000	0.000
131	D	136	ARG	1	0.841	0.927	14.733	-0.187	-0.187	0.000	0.000	0.000	0.000
132	D	137	GLY	0	0.018	0.007	10.820	-0.081	-0.081	0.000	0.000	0.000	0.000
133	D	138	LEU	0	-0.056	-0.042	9.300	0.002	0.002	0.000	0.000	0.000	0.000
134	D	139	LYS	1	0.871	0.934	11.272	-0.357	-0.357	0.000	0.000	0.000	0.000
135	D	140	TYR	0	0.048	0.040	8.907	-0.115	-0.115	0.000	0.000	0.000	0.000
136	D	141	ILE	0	0.018	0.013	6.180	-0.126	-0.126	0.000	0.000	0.000	0.000
137	D	142	HIS	0	-0.079	-0.059	9.006	-0.266	-0.266	0.000	0.000	0.000	0.000
138	D	143	SER	0	-0.059	-0.019	11.854	-0.112	-0.112	0.000	0.000	0.000	0.000
139	D	144	ALA	0	0.012	0.007	9.794	-0.068	-0.068	0.000	0.000	0.000	0.000
140	D	145	ASP	-1	-0.973	-0.990	11.668	-0.074	-0.074	0.000	0.000	0.000	0.000
141	D	146	ILE	0	-0.032	0.003	5.671	-0.147	-0.147	0.000	0.000	0.000	0.000
142	D	147	ILE	0	-0.010	-0.016	8.672	0.201	0.201	0.000	0.000	0.000	0.000
143	D	148	HIS	0	-0.030	-0.027	6.402	-1.804	-1.804	0.000	0.000	0.000	0.000
144	D	149	ARG	1	0.825	0.904	7.594	-0.576	-0.576	0.000	0.000	0.000	0.000
145	D	150	ASP	-1	-0.897	-0.947	8.799	2.756	2.756	0.000	0.000	0.000	0.000
146	D	151	LEU	0	0.029	0.033	9.135	0.584	0.584	0.000	0.000	0.000	0.000
147	D	152	LYS	1	0.806	0.870	9.338	-5.009	-5.009	0.000	0.000	0.000	0.000
148	D	153	PRO	0	0.059	0.022	8.690	0.676	0.676	0.000	0.000	0.000	0.000
149	D	154	SER	0	0.010	0.004	5.535	-0.427	-0.388	-0.001	-0.007	-0.030	0.000
150	D	155	ASN	0	-0.067	-0.019	4.459	-0.336	0.130	0.005	-0.060	-0.410	0.000
151	D	156	LEU	0	0.018	0.019	5.419	0.476	0.654	-0.001	-0.014	-0.163	0.000
152	D	157	ALA	0	0.023	0.011	2.944	-1.850	-0.484	0.494	-0.426	-1.435	0.002
153	D	158	VAL	0	-0.039	-0.030	4.203	-0.738	-0.591	0.020	0.166	-0.332	0.000
154	D	159	ASN	0	-0.030	-0.013	6.713	-0.360	-0.360	0.000	0.000	0.000	0.000
155	D	160	GLU	-1	-0.937	-0.981	8.274	-1.105	-1.105	0.000	0.000	0.000	0.000
156	D	161	ASP	-1	-0.897	-0.932	11.144	-0.433	-0.433	0.000	0.000	0.000	0.000
157	D	162	CYS	0	-0.123	-0.078	11.301	0.158	0.158	0.000	0.000	0.000	0.000
158	D	163	GLU	-1	-0.838	-0.885	10.774	-0.292	-0.292	0.000	0.000	0.000	0.000
159	D	164	LEU	0	-0.028	-0.026	8.522	-0.065	-0.065	0.000	0.000	0.000	0.000
160	D	165	LYS	1	0.852	0.916	5.976	0.429	0.429	0.000	0.000	0.000	0.000
161	D	166	ILE	0	-0.035	-0.013	5.882	0.824	0.824	0.000	0.000	0.000	0.000
162	D	167	LEU	0	-0.004	-0.008	2.353	-5.417	-0.340	4.251	-2.060	-7.268	0.012
163	D	168	ASP	-1	-0.833	-0.932	1.683	6.396	-0.303	20.961	-7.580	-6.682	0.031
164	D	169	PHE	0	0.007	0.005	2.607	-7.688	-6.898	2.280	1.505	-4.575	-0.006
165	D	170	GLY	0	0.040	-0.004	2.637	-7.459	-5.103	0.885	-1.308	-1.934	-0.017
166	D	171	LEU	0	-0.025	-0.009	2.532	-1.645	-0.134	1.276	-0.463	-2.324	0.001
167	D	172	ALA	0	-0.004	0.002	5.328	0.218	0.255	-0.001	-0.001	-0.035	0.000
168	D	173	ARG	1	0.725	0.819	8.462	-0.926	-0.926	0.000	0.000	0.000	0.000
169	D	174	HIS	0	0.114	0.067	8.175	-0.104	-0.104	0.000	0.000	0.000	0.000
170	D	175	THR	0	-0.024	-0.007	10.687	0.051	0.051	0.000	0.000	0.000	0.000
171	D	176	ASP	-1	-0.779	-0.871	12.275	0.240	0.240	0.000	0.000	0.000	0.000
172	D	177	ASP	-1	-0.865	-0.930	15.150	0.502	0.502	0.000	0.000	0.000	0.000
173	D	178	GLU	-1	-0.824	-0.851	12.876	1.290	1.290	0.000	0.000	0.000	0.000
174	D	179	MET	0	-0.019	0.013	15.372	-0.098	-0.098	0.000	0.000	0.000	0.000
175	D	180	THR	0	-0.009	-0.033	11.164	0.052	0.052	0.000	0.000	0.000	0.000
176	D	181	GLY	0	-0.039	-0.006	12.238	-0.019	-0.019	0.000	0.000	0.000	0.000
177	D	182	TYR	0	-0.034	-0.048	6.454	-0.453	-0.453	0.000	0.000	0.000	0.000
178	D	183	VAL	0	0.021	0.031	9.570	-0.608	-0.608	0.000	0.000	0.000	0.000
179	D	184	ALA	0	-0.012	0.011	12.220	0.085	0.085	0.000	0.000	0.000	0.000
180	D	185	THR	0	-0.021	-0.025	12.591	-0.369	-0.369	0.000	0.000	0.000	0.000
181	D	186	ARG	1	0.945	0.958	15.341	-0.838	-0.838	0.000	0.000	0.000	0.000
182	D	187	TRP	0	-0.054	-0.026	15.292	-0.056	-0.056	0.000	0.000	0.000	0.000
183	D	188	TYR	0	-0.021	-0.040	13.639	-0.013	-0.013	0.000	0.000	0.000	0.000
184	D	189	ARG	1	0.941	0.990	14.377	-1.498	-1.498	0.000	0.000	0.000	0.000
185	D	190	ALA	0	0.065	0.029	16.837	-0.100	-0.100	0.000	0.000	0.000	0.000
186	D	191	PRO	0	0.004	0.004	18.803	-0.002	-0.002	0.000	0.000	0.000	0.000
187	D	192	GLU	-1	-0.736	-0.860	19.545	0.594	0.594	0.000	0.000	0.000	0.000
188	D	193	ILE	0	0.003	0.008	15.054	-0.032	-0.032	0.000	0.000	0.000	0.000
189	D	194	MET	0	-0.062	-0.024	19.195	0.002	0.002	0.000	0.000	0.000	0.000
190	D	195	LEU	0	-0.047	-0.024	21.422	-0.037	-0.037	0.000	0.000	0.000	0.000
191	D	196	ASN	0	-0.043	-0.009	21.811	-0.012	-0.012	0.000	0.000	0.000	0.000
192	D	197	TRP	0	-0.009	-0.012	22.572	-0.041	-0.041	0.000	0.000	0.000	0.000
193	D	198	MET	0	-0.036	-0.022	22.117	0.005	0.005	0.000	0.000	0.000	0.000
194	D	199	HIS	0	-0.003	0.004	18.406	-0.005	-0.005	0.000	0.000	0.000	0.000
195	D	200	TYR	0	0.018	0.013	14.270	0.046	0.046	0.000	0.000	0.000	0.000
196	D	201	ASN	0	0.059	0.039	17.406	0.009	0.009	0.000	0.000	0.000	0.000
197	D	202	GLN	0	0.081	0.004	13.009	0.081	0.081	0.000	0.000	0.000	0.000
198	D	203	THR	0	-0.027	-0.016	14.281	0.123	0.123	0.000	0.000	0.000	0.000
199	D	204	VAL	0	-0.035	-0.012	13.316	0.040	0.040	0.000	0.000	0.000	0.000
200	D	205	ASP	-1	-0.684	-0.814	10.451	1.465	1.465	0.000	0.000	0.000	0.000
201	D	206	ILE	0	-0.029	-0.001	13.459	0.101	0.101	0.000	0.000	0.000	0.000
202	D	207	TRP	0	0.009	0.011	16.618	-0.066	-0.066	0.000	0.000	0.000	0.000
203	D	208	SER	0	-0.008	-0.017	14.004	-0.024	-0.024	0.000	0.000	0.000	0.000
204	D	209	VAL	0	0.002	0.000	14.468	0.031	0.031	0.000	0.000	0.000	0.000
205	D	210	GLY	0	0.035	0.016	16.639	-0.076	-0.076	0.000	0.000	0.000	0.000
206	D	211	CYS	0	-0.076	-0.038	17.291	-0.080	-0.080	0.000	0.000	0.000	0.000
207	D	212	ILE	0	-0.006	0.006	11.777	-0.044	-0.044	0.000	0.000	0.000	0.000
208	D	213	MET	0	0.028	0.032	15.456	-0.097	-0.097	0.000	0.000	0.000	0.000
209	D	214	ALA	0	-0.002	-0.010	17.987	-0.085	-0.085	0.000	0.000	0.000	0.000
210	D	215	GLU	-1	-0.858	-0.898	14.198	0.860	0.860	0.000	0.000	0.000	0.000
211	D	216	LEU	0	-0.007	-0.002	13.120	-0.080	-0.080	0.000	0.000	0.000	0.000
212	D	217	LEU	0	0.023	0.018	16.991	-0.087	-0.087	0.000	0.000	0.000	0.000
213	D	218	THR	0	-0.105	-0.067	20.533	-0.055	-0.055	0.000	0.000	0.000	0.000
214	D	219	GLY	0	0.003	0.012	18.005	-0.041	-0.041	0.000	0.000	0.000	0.000
215	D	220	ARG	1	0.890	0.944	18.742	-0.377	-0.377	0.000	0.000	0.000	0.000
216	D	221	THR	0	0.035	0.023	16.452	-0.003	-0.003	0.000	0.000	0.000	0.000
217	D	222	LEU	0	0.012	0.017	18.644	-0.054	-0.054	0.000	0.000	0.000	0.000
218	D	223	PHE	0	-0.002	-0.016	20.470	-0.063	-0.063	0.000	0.000	0.000	0.000
219	D	224	PRO	0	0.023	0.008	19.918	0.077	0.077	0.000	0.000	0.000	0.000
220	D	225	GLY	0	-0.005	0.000	21.081	-0.053	-0.053	0.000	0.000	0.000	0.000
221	D	226	THR	0	-0.052	-0.045	21.930	0.058	0.058	0.000	0.000	0.000	0.000
222	D	227	ASP	-1	-0.878	-0.948	23.921	0.586	0.586	0.000	0.000	0.000	0.000
223	D	228	HIS	0	-0.029	-0.018	23.056	0.060	0.060	0.000	0.000	0.000	0.000
224	D	229	ILE	0	0.025	0.007	24.739	-0.010	-0.010	0.000	0.000	0.000	0.000
225	D	230	ASP	-1	-0.848	-0.909	26.207	0.498	0.498	0.000	0.000	0.000	0.000
226	D	231	GLN	0	0.018	0.004	21.152	0.000	0.000	0.000	0.000	0.000	0.000
227	D	232	LEU	0	0.005	-0.001	24.484	-0.013	-0.013	0.000	0.000	0.000	0.000
228	D	233	LYS	1	0.931	0.974	26.588	-0.419	-0.419	0.000	0.000	0.000	0.000
229	D	234	LEU	0	-0.031	-0.019	24.387	-0.039	-0.039	0.000	0.000	0.000	0.000
230	D	235	ILE	0	0.028	0.019	22.307	-0.020	-0.020	0.000	0.000	0.000	0.000
231	D	236	LEU	0	0.016	-0.002	26.615	-0.030	-0.030	0.000	0.000	0.000	0.000
232	D	237	ARG	1	0.901	0.967	29.841	-0.373	-0.373	0.000	0.000	0.000	0.000
233	D	238	LEU	0	0.008	0.011	26.053	-0.025	-0.025	0.000	0.000	0.000	0.000
234	D	239	VAL	0	-0.010	-0.015	26.219	-0.025	-0.025	0.000	0.000	0.000	0.000
235	D	240	GLY	0	0.007	0.015	29.630	-0.021	-0.021	0.000	0.000	0.000	0.000
236	D	241	THR	0	0.009	0.004	30.742	0.021	0.021	0.000	0.000	0.000	0.000
237	D	242	PRO	0	-0.016	-0.017	29.660	-0.012	-0.012	0.000	0.000	0.000	0.000
238	D	243	GLY	0	0.061	0.048	31.977	-0.015	-0.015	0.000	0.000	0.000	0.000
239	D	244	ALA	0	0.001	-0.021	34.236	0.001	0.001	0.000	0.000	0.000	0.000
240	D	245	GLU	-1	-0.935	-0.979	33.049	0.208	0.208	0.000	0.000	0.000	0.000
241	D	246	LEU	0	0.042	0.028	27.412	-0.006	-0.006	0.000	0.000	0.000	0.000
242	D	247	LEU	0	0.007	-0.007	31.265	-0.001	-0.001	0.000	0.000	0.000	0.000
243	D	248	LYS	1	0.913	0.951	33.582	-0.171	-0.171	0.000	0.000	0.000	0.000
244	D	249	LYS	1	0.761	0.854	28.248	-0.264	-0.264	0.000	0.000	0.000	0.000
245	D	250	ILE	0	-0.046	-0.001	29.389	0.005	0.005	0.000	0.000	0.000	0.000
246	D	251	SER	0	-0.001	-0.002	30.271	-0.013	-0.013	0.000	0.000	0.000	0.000
247	D	252	SER	0	0.004	0.010	30.819	-0.012	-0.012	0.000	0.000	0.000	0.000
248	D	253	GLU	-1	-0.904	-0.968	32.654	0.178	0.178	0.000	0.000	0.000	0.000
249	D	254	SER	0	0.045	0.018	33.515	0.008	0.008	0.000	0.000	0.000	0.000
250	D	255	ALA	0	0.011	0.011	29.691	0.014	0.014	0.000	0.000	0.000	0.000
251	D	256	ARG	1	0.969	0.988	31.550	-0.183	-0.183	0.000	0.000	0.000	0.000
252	D	257	ASN	0	-0.025	-0.024	33.741	-0.001	-0.001	0.000	0.000	0.000	0.000
253	D	258	TYR	0	0.044	0.029	27.926	0.010	0.010	0.000	0.000	0.000	0.000
254	D	259	ILE	0	0.025	0.024	28.783	0.009	0.009	0.000	0.000	0.000	0.000
255	D	260	GLN	0	-0.043	-0.035	32.210	0.001	0.001	0.000	0.000	0.000	0.000
256	D	261	SER	0	-0.087	-0.047	34.109	-0.004	-0.004	0.000	0.000	0.000	0.000
257	D	262	LEU	0	-0.013	0.011	30.020	0.006	0.006	0.000	0.000	0.000	0.000
258	D	263	THR	0	-0.034	-0.022	34.247	-0.013	-0.013	0.000	0.000	0.000	0.000
259	D	264	GLN	0	-0.014	-0.016	35.259	0.009	0.009	0.000	0.000	0.000	0.000
260	D	265	MET	0	0.006	-0.006	34.017	-0.009	-0.009	0.000	0.000	0.000	0.000
261	D	266	PRO	0	-0.026	0.009	35.452	0.002	0.002	0.000	0.000	0.000	0.000
262	D	267	LYS	1	0.824	0.879	30.696	-0.297	-0.297	0.000	0.000	0.000	0.000
263	D	268	MET	0	-0.028	-0.002	31.833	-0.018	-0.018	0.000	0.000	0.000	0.000
264	D	269	ASN	0	-0.022	0.001	32.804	0.019	0.019	0.000	0.000	0.000	0.000
265	D	270	PHE	0	0.085	0.021	26.551	-0.003	-0.003	0.000	0.000	0.000	0.000
266	D	271	ALA	0	0.020	0.024	30.339	0.003	0.003	0.000	0.000	0.000	0.000
267	D	272	ASN	0	-0.052	-0.036	32.633	-0.018	-0.018	0.000	0.000	0.000	0.000
268	D	273	VAL	0	-0.029	-0.008	27.701	-0.004	-0.004	0.000	0.000	0.000	0.000
269	D	274	PHE	0	-0.024	-0.014	23.998	0.006	0.006	0.000	0.000	0.000	0.000
270	D	275	ILE	0	0.005	0.005	28.358	-0.016	-0.016	0.000	0.000	0.000	0.000
271	D	276	GLY	0	-0.040	-0.022	29.276	0.002	0.002	0.000	0.000	0.000	0.000
272	D	277	ALA	0	-0.018	0.007	26.425	-0.009	-0.009	0.000	0.000	0.000	0.000
273	D	278	ASN	0	0.027	-0.002	26.823	-0.015	-0.015	0.000	0.000	0.000	0.000
274	D	279	PRO	0	0.027	-0.003	28.477	0.022	0.022	0.000	0.000	0.000	0.000
275	D	280	LEU	0	-0.004	0.001	28.486	0.013	0.013	0.000	0.000	0.000	0.000
276	D	281	ALA	0	0.063	0.036	24.334	0.022	0.022	0.000	0.000	0.000	0.000
277	D	282	VAL	0	-0.015	-0.012	25.640	0.035	0.035	0.000	0.000	0.000	0.000
278	D	283	ASP	-1	-0.824	-0.885	28.023	0.275	0.275	0.000	0.000	0.000	0.000
279	D	284	LEU	0	0.025	0.013	22.170	0.013	0.013	0.000	0.000	0.000	0.000
280	D	285	LEU	0	0.018	-0.009	21.552	0.035	0.035	0.000	0.000	0.000	0.000
281	D	286	GLU	-1	-0.824	-0.889	25.029	0.335	0.335	0.000	0.000	0.000	0.000
282	D	287	LYS	1	0.830	0.907	25.187	-0.268	-0.268	0.000	0.000	0.000	0.000
283	D	288	MET	0	-0.005	0.013	20.635	0.029	0.029	0.000	0.000	0.000	0.000
284	D	289	LEU	0	-0.066	-0.024	21.558	0.047	0.047	0.000	0.000	0.000	0.000
285	D	290	VAL	0	0.013	0.015	23.899	-0.029	-0.029	0.000	0.000	0.000	0.000
286	D	291	LEU	0	0.015	-0.003	24.125	0.034	0.034	0.000	0.000	0.000	0.000
287	D	292	ASP	-1	-0.808	-0.897	24.801	0.312	0.312	0.000	0.000	0.000	0.000
288	D	293	SER	0	0.084	0.031	20.755	-0.001	-0.001	0.000	0.000	0.000	0.000
289	D	294	ASP	-1	-0.888	-0.913	22.335	0.273	0.273	0.000	0.000	0.000	0.000
290	D	295	LYS	1	0.813	0.904	24.790	-0.249	-0.249	0.000	0.000	0.000	0.000
291	D	296	ARG	1	0.697	0.848	19.012	-0.593	-0.593	0.000	0.000	0.000	0.000
292	D	297	ILE	0	0.006	0.015	20.956	-0.018	-0.018	0.000	0.000	0.000	0.000
293	D	298	THR	0	0.052	0.008	18.628	0.053	0.053	0.000	0.000	0.000	0.000
294	D	299	ALA	0	0.071	0.022	15.022	-0.010	-0.010	0.000	0.000	0.000	0.000
295	D	300	ALA	0	0.022	0.008	17.128	-0.023	-0.023	0.000	0.000	0.000	0.000
296	D	301	GLN	0	-0.007	-0.007	19.394	-0.003	-0.003	0.000	0.000	0.000	0.000
297	D	302	ALA	0	-0.019	-0.017	19.545	-0.024	-0.024	0.000	0.000	0.000	0.000
298	D	303	LEU	0	-0.009	0.000	17.153	-0.009	-0.009	0.000	0.000	0.000	0.000
299	D	304	ALA	0	0.040	0.037	21.322	-0.032	-0.032	0.000	0.000	0.000	0.000
300	D	305	HIS	0	-0.114	-0.055	24.342	-0.025	-0.025	0.000	0.000	0.000	0.000
301	D	306	ALA	0	0.031	-0.001	26.266	-0.003	-0.003	0.000	0.000	0.000	0.000
302	D	307	TYR	0	-0.099	-0.081	21.400	-0.006	-0.006	0.000	0.000	0.000	0.000
303	D	308	PHE	0	0.015	0.002	20.221	0.017	0.017	0.000	0.000	0.000	0.000
304	D	309	ALA	0	-0.016	0.003	24.756	-0.016	-0.016	0.000	0.000	0.000	0.000
305	D	310	GLN	0	-0.032	-0.022	25.710	-0.021	-0.021	0.000	0.000	0.000	0.000
306	D	311	TYR	0	-0.047	-0.028	20.903	-0.017	-0.017	0.000	0.000	0.000	0.000
307	D	312	HIS	0	-0.103	-0.059	22.743	-0.024	-0.024	0.000	0.000	0.000	0.000
308	D	313	ASP	-1	-0.819	-0.907	23.220	-0.011	-0.011	0.000	0.000	0.000	0.000
309	D	314	PRO	0	-0.090	-0.037	22.963	0.011	0.011	0.000	0.000	0.000	0.000
310	D	315	ASP	-1	-0.968	-0.974	23.283	0.003	0.003	0.000	0.000	0.000	0.000
311	D	316	ASP	-1	-0.890	-0.945	20.178	-0.047	-0.047	0.000	0.000	0.000	0.000
312	D	317	GLU	-1	-0.795	-0.872	18.084	0.280	0.280	0.000	0.000	0.000	0.000
313	D	318	PRO	0	0.006	0.012	15.654	0.015	0.015	0.000	0.000	0.000	0.000
314	D	319	VAL	0	-0.029	-0.025	15.030	0.083	0.083	0.000	0.000	0.000	0.000
315	D	320	ALA	0	-0.019	-0.015	11.699	-0.046	-0.046	0.000	0.000	0.000	0.000
316	D	321	ASP	-1	-0.890	-0.933	13.740	-0.273	-0.273	0.000	0.000	0.000	0.000
317	D	322	PRO	0	-0.047	-0.037	14.209	-0.012	-0.012	0.000	0.000	0.000	0.000
318	D	323	TYR	0	0.021	0.014	7.188	-0.082	-0.082	0.000	0.000	0.000	0.000
319	D	324	ASP	-1	-0.868	-0.901	13.155	-0.356	-0.356	0.000	0.000	0.000	0.000
320	D	325	GLN	0	0.065	0.014	9.993	-0.176	-0.176	0.000	0.000	0.000	0.000
321	D	326	SER	0	-0.048	-0.039	12.377	0.032	0.032	0.000	0.000	0.000	0.000
322	D	327	PHE	0	-0.013	-0.013	8.318	0.066	0.066	0.000	0.000	0.000	0.000
323	D	328	GLU	-1	-0.648	-0.802	9.107	-0.550	-0.550	0.000	0.000	0.000	0.000
324	D	329	SER	0	-0.088	-0.028	13.263	0.071	0.071	0.000	0.000	0.000	0.000
325	D	330	ARG	1	0.895	0.956	16.247	0.356	0.356	0.000	0.000	0.000	0.000
326	D	331	ASP	-1	-0.890	-0.938	16.962	-0.069	-0.069	0.000	0.000	0.000	0.000
327	D	332	LEU	0	-0.038	-0.018	17.042	0.004	0.004	0.000	0.000	0.000	0.000
328	D	333	LEU	0	-0.002	-0.016	19.342	0.026	0.026	0.000	0.000	0.000	0.000
329	D	334	ILE	0	-0.026	-0.016	18.209	-0.041	-0.041	0.000	0.000	0.000	0.000
330	D	335	ASP	-1	-0.877	-0.942	18.240	-0.240	-0.240	0.000	0.000	0.000	0.000
331	D	336	GLU	-1	-0.870	-0.922	19.639	-0.241	-0.241	0.000	0.000	0.000	0.000
332	D	337	TRP	0	-0.004	-0.006	13.601	-0.094	-0.094	0.000	0.000	0.000	0.000
333	D	338	LYS	1	0.905	0.966	14.589	0.128	0.128	0.000	0.000	0.000	0.000
334	D	339	SER	0	0.041	0.009	16.106	-0.066	-0.066	0.000	0.000	0.000	0.000
335	D	340	LEU	0	-0.013	0.010	14.623	-0.043	-0.043	0.000	0.000	0.000	0.000
336	D	341	THR	0	-0.030	-0.036	10.523	-0.141	-0.141	0.000	0.000	0.000	0.000
337	D	342	TYR	0	0.012	-0.009	12.944	-0.116	-0.116	0.000	0.000	0.000	0.000
338	D	343	ASP	-1	-0.860	-0.928	15.596	-0.581	-0.581	0.000	0.000	0.000	0.000
339	D	344	GLU	-1	-0.928	-0.952	11.069	-1.041	-1.041	0.000	0.000	0.000	0.000
340	D	345	VAL	0	-0.029	-0.008	10.493	-0.115	-0.115	0.000	0.000	0.000	0.000
341	D	346	ILE	0	-0.043	-0.015	12.655	-0.008	-0.008	0.000	0.000	0.000	0.000
342	D	347	SER	0	-0.031	-0.015	15.328	0.004	0.004	0.000	0.000	0.000	0.000
343	D	348	PHE	0	-0.033	-0.006	10.346	-0.017	-0.017	0.000	0.000	0.000	0.000
344	D	349	VAL	0	-0.019	-0.006	13.742	0.068	0.068	0.000	0.000	0.000	0.000
345	D	350	PRO	0	-0.087	-0.043	12.672	-0.045	-0.045	0.000	0.000	0.000	0.000
346	D	351	PRO	-1	-0.934	-0.955	11.145	-0.925	-0.925	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(D:401:1M8)