FMO DATABASE

FMODB ID: PK53P

Calculation Name: 3GCU-B-Xray12

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: 1-{3-[(6-aminoquinazolin-4-yl)amino]phenyl}-3-[3-tert-butyl-1-(4-methylphenyl)-1h-pyrazol-5-yl]urea

ligand 3-letter code: R48

PDB ID: 3GCU

Chain ID: B

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	-5782451.678758
FMO2-HF: Nuclear repulsion	5641870.05744
FMO2-HF: Total energy	-140581.621318
FMO2-MP2: Total energy	-140992.340097

3D Structure

Snapshot

Ligand structure

R48

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.
-140.501	-80.477	85.517	-39.696	-105.845	-0.001

Interactive mode: IFIE and PIEDA for fragment #347(B:401:R48)

Summations of interaction energy for fragment #347(B:401:R48)

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.
-140.501	-80.477	85.517	-39.696	-105.845	0.00099999999999999

Interaction energy analysis for fragmet #347(B:401:R48)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.002 / q_NPA : 0.002

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	B	6	PRO	1	0.849	0.902	15.458	0.289	0.289	0.000	0.000	0.000	0.000
2	B	7	THR	0	0.104	0.072	18.717	-0.035	-0.035	0.000	0.000	0.000	0.000
3	B	8	PHE	0	0.018	0.013	13.541	0.031	0.031	0.000	0.000	0.000	0.000
4	B	9	TYR	0	-0.023	-0.014	14.758	0.002	0.002	0.000	0.000	0.000	0.000
5	B	10	ARG	1	0.983	0.981	16.846	0.513	0.513	0.000	0.000	0.000	0.000
6	B	11	GLN	0	0.023	0.017	15.535	0.079	0.079	0.000	0.000	0.000	0.000
7	B	12	GLU	-1	-0.845	-0.926	17.051	-0.725	-0.725	0.000	0.000	0.000	0.000
8	B	13	LEU	0	-0.025	-0.015	12.155	0.041	0.041	0.000	0.000	0.000	0.000
9	B	14	ASN	0	0.008	0.000	10.662	0.040	0.040	0.000	0.000	0.000	0.000
10	B	15	LYS	1	0.853	0.915	14.039	0.559	0.559	0.000	0.000	0.000	0.000
11	B	16	THR	0	-0.005	0.017	11.586	0.032	0.032	0.000	0.000	0.000	0.000
12	B	17	ILE	0	0.022	0.011	15.075	0.059	0.059	0.000	0.000	0.000	0.000
13	B	18	TRP	0	0.033	0.016	7.468	-0.116	-0.116	0.000	0.000	0.000	0.000
14	B	19	GLU	-1	-0.969	-0.996	13.506	-0.468	-0.468	0.000	0.000	0.000	0.000
15	B	20	VAL	0	0.015	0.013	10.610	-0.096	-0.096	0.000	0.000	0.000	0.000
16	B	21	PRO	0	-0.023	-0.009	11.790	0.063	0.063	0.000	0.000	0.000	0.000
17	B	22	GLU	-1	-0.861	-0.955	14.444	-0.091	-0.091	0.000	0.000	0.000	0.000
18	B	23	ARG	1	0.846	0.952	12.413	-0.159	-0.159	0.000	0.000	0.000	0.000
19	B	24	TYR	0	-0.039	-0.030	9.919	0.150	0.150	0.000	0.000	0.000	0.000
20	B	25	GLN	0	0.010	0.004	13.042	-0.128	-0.128	0.000	0.000	0.000	0.000
21	B	26	ASN	0	-0.014	-0.026	13.267	0.161	0.161	0.000	0.000	0.000	0.000
22	B	27	LEU	0	0.011	0.013	10.261	0.050	0.050	0.000	0.000	0.000	0.000
23	B	28	SER	0	0.004	0.004	8.887	-0.109	-0.109	0.000	0.000	0.000	0.000
24	B	29	PRO	0	-0.040	-0.027	7.763	0.033	0.033	0.000	0.000	0.000	0.000
25	B	30	VAL	0	-0.005	-0.007	3.258	-1.125	0.422	0.191	-0.493	-1.245	0.004
26	B	31	GLY	0	0.044	0.029	2.792	-6.547	-4.814	0.236	-0.897	-1.072	-0.009
27	B	32	SER	0	-0.049	-0.024	4.369	1.041	1.124	-0.001	-0.004	-0.077	0.000
28	B	33	GLY	0	0.041	0.024	6.778	0.098	0.098	0.000	0.000	0.000	0.000
29	B	34	ALA	0	-0.037	-0.024	9.246	-0.026	-0.026	0.000	0.000	0.000	0.000
30	B	35	TYR	0	-0.015	0.002	4.744	0.184	0.374	-0.001	-0.005	-0.185	0.000
31	B	36	GLY	0	0.033	0.006	6.591	-0.471	-0.471	0.000	0.000	0.000	0.000
32	B	37	SER	0	-0.071	-0.033	6.402	-0.038	-0.038	0.000	0.000	0.000	0.000
33	B	38	VAL	0	0.007	0.004	2.423	-3.611	-0.219	1.538	-1.187	-3.742	0.012
34	B	39	CYS	0	-0.042	0.011	5.275	-1.161	-0.984	-0.001	-0.010	-0.167	0.000
35	B	40	ALA	0	0.046	0.030	5.541	0.954	0.954	0.000	0.000	0.000	0.000
36	B	41	ALA	0	-0.020	-0.016	6.825	-0.715	-0.715	0.000	0.000	0.000	0.000
37	B	42	PHE	0	-0.008	0.000	9.569	0.373	0.373	0.000	0.000	0.000	0.000
38	B	43	ASP	-1	-0.761	-0.874	10.713	0.306	0.306	0.000	0.000	0.000	0.000
39	B	44	THR	0	-0.028	-0.034	12.528	0.003	0.003	0.000	0.000	0.000	0.000
40	B	45	LYS	1	0.905	0.958	15.489	-0.125	-0.125	0.000	0.000	0.000	0.000
41	B	46	THR	0	-0.011	-0.018	12.170	0.024	0.024	0.000	0.000	0.000	0.000
42	B	47	GLY	0	-0.012	0.000	14.550	0.011	0.011	0.000	0.000	0.000	0.000
43	B	48	LEU	0	0.014	0.015	9.327	0.048	0.048	0.000	0.000	0.000	0.000
44	B	49	ARG	1	0.941	0.965	7.658	-1.018	-1.018	0.000	0.000	0.000	0.000
45	B	50	VAL	0	0.021	0.012	5.520	0.388	0.388	0.000	0.000	0.000	0.000
46	B	51	ALA	0	0.001	0.004	2.585	-2.815	-1.027	4.460	-1.962	-4.286	0.014
47	B	52	VAL	0	0.010	0.002	3.613	-2.727	-1.770	0.020	-0.294	-0.683	-0.002
48	B	53	LYS	1	0.852	0.892	2.412	6.370	12.114	3.874	-2.994	-6.623	0.034
49	B	54	LYS	1	0.853	0.944	4.440	0.067	0.303	0.002	-0.065	-0.173	0.000
50	B	55	LEU	0	0.025	-0.001	5.073	-0.025	-0.025	0.000	0.000	0.000	0.000
51	B	56	SER	0	-0.019	-0.005	8.172	0.553	0.553	0.000	0.000	0.000	0.000
52	B	57	ARG	1	0.891	0.926	8.971	0.998	0.998	0.000	0.000	0.000	0.000
53	B	58	PRO	0	0.053	0.050	8.204	0.125	0.125	0.000	0.000	0.000	0.000
54	B	59	PHE	0	0.074	0.016	9.059	0.061	0.061	0.000	0.000	0.000	0.000
55	B	60	GLN	0	0.022	0.020	11.792	0.124	0.124	0.000	0.000	0.000	0.000
56	B	61	SER	0	0.028	0.017	10.798	0.109	0.109	0.000	0.000	0.000	0.000
57	B	62	ILE	0	0.087	0.042	11.000	-0.103	-0.103	0.000	0.000	0.000	0.000
58	B	63	ILE	0	0.041	0.010	6.475	-0.043	-0.043	0.000	0.000	0.000	0.000
59	B	64	HIS	0	-0.128	-0.069	6.569	0.098	0.098	0.000	0.000	0.000	0.000
60	B	65	ALA	0	0.053	0.032	6.425	-0.309	-0.309	0.000	0.000	0.000	0.000
61	B	66	LYS	1	0.969	0.997	6.837	-0.029	-0.029	0.000	0.000	0.000	0.000
62	B	67	ARG	1	0.894	0.944	2.589	-1.115	0.068	0.958	-0.430	-1.711	0.005
63	B	68	THR	0	-0.011	-0.005	2.890	-2.671	-1.711	0.610	-0.519	-1.051	-0.009
64	B	69	TYR	0	0.019	0.021	5.296	-0.502	-0.442	-0.001	-0.004	-0.055	0.000
65	B	70	ARG	1	0.985	0.988	2.267	-3.464	-1.470	1.611	-0.741	-2.863	0.000
66	B	71	GLU	-1	-0.778	-0.865	1.942	-44.942	-40.210	15.788	-7.507	-13.013	-0.070
67	B	72	LEU	0	-0.009	-0.008	3.315	0.346	-0.456	0.133	1.390	-0.721	0.001
68	B	73	ARG	1	0.900	0.948	6.860	1.088	1.088	0.000	0.000	0.000	0.000
69	B	74	LEU	0	0.039	0.022	2.202	-2.031	-0.128	2.345	-0.782	-3.466	-0.002
70	B	75	LEU	0	-0.009	-0.026	2.376	-3.323	-0.652	4.728	-1.262	-6.137	0.006
71	B	76	LYS	1	0.784	0.883	5.391	1.440	1.561	-0.001	-0.002	-0.118	0.000
72	B	77	HIS	0	-0.122	-0.073	7.264	0.180	0.180	0.000	0.000	0.000	0.000
73	B	78	MET	0	-0.086	-0.016	2.656	-0.991	-0.064	0.676	-0.228	-1.376	0.000
74	B	79	LYS	1	0.908	0.946	6.077	0.117	0.117	0.000	0.000	0.000	0.000
75	B	80	HIS	0	0.113	0.061	7.061	0.013	0.013	0.000	0.000	0.000	0.000
76	B	81	GLU	-1	-0.803	-0.898	8.505	1.176	1.176	0.000	0.000	0.000	0.000
77	B	82	ASN	0	-0.014	-0.008	8.562	0.096	0.096	0.000	0.000	0.000	0.000
78	B	83	VAL	0	-0.022	-0.005	2.799	-0.699	0.013	0.520	-0.182	-1.051	-0.001
79	B	84	ILE	0	-0.051	-0.018	2.356	-3.719	-0.894	1.485	-0.948	-3.363	0.004
80	B	85	GLY	0	0.052	0.029	4.261	-1.384	-1.125	0.000	-0.035	-0.224	0.000
81	B	86	LEU	0	-0.061	-0.039	4.080	0.338	0.608	0.000	-0.020	-0.250	0.000
82	B	87	LEU	0	-0.009	-0.008	6.280	0.020	0.020	0.000	0.000	0.000	0.000
83	B	88	ASP	-1	-0.852	-0.914	6.701	-0.452	-0.452	0.000	0.000	0.000	0.000
84	B	89	VAL	0	-0.010	0.004	6.310	-0.566	-0.566	0.000	0.000	0.000	0.000
85	B	90	PHE	0	-0.014	0.003	8.321	0.268	0.268	0.000	0.000	0.000	0.000
86	B	91	THR	0	0.010	-0.026	10.389	-0.195	-0.195	0.000	0.000	0.000	0.000
87	B	92	PRO	0	0.001	0.012	13.176	0.092	0.092	0.000	0.000	0.000	0.000
88	B	93	ALA	0	-0.066	-0.018	16.035	0.083	0.083	0.000	0.000	0.000	0.000
89	B	94	ARG	1	0.932	0.962	18.123	0.502	0.502	0.000	0.000	0.000	0.000
90	B	95	SER	0	-0.021	-0.022	20.970	0.036	0.036	0.000	0.000	0.000	0.000
91	B	96	LEU	0	0.054	0.021	17.475	-0.065	-0.065	0.000	0.000	0.000	0.000
92	B	97	GLU	-1	-0.911	-0.957	19.453	-0.471	-0.471	0.000	0.000	0.000	0.000
93	B	98	GLU	-1	-0.952	-0.965	21.130	-0.460	-0.460	0.000	0.000	0.000	0.000
94	B	99	PHE	0	-0.048	-0.011	12.522	-0.057	-0.057	0.000	0.000	0.000	0.000
95	B	100	ASN	0	-0.035	-0.042	14.899	-0.035	-0.035	0.000	0.000	0.000	0.000
96	B	101	ASP	-1	-0.944	-0.960	12.913	-1.146	-1.146	0.000	0.000	0.000	0.000
97	B	102	VAL	0	0.033	0.009	7.853	0.120	0.120	0.000	0.000	0.000	0.000
98	B	103	TYR	0	-0.003	-0.003	6.889	-0.193	-0.193	0.000	0.000	0.000	0.000
99	B	104	LEU	0	0.019	0.012	2.691	-1.828	-0.136	0.653	-0.557	-1.788	0.000
100	B	105	VAL	0	0.009	0.011	3.111	-1.457	-0.190	0.146	-0.529	-0.884	-0.006
101	B	106	THR	0	0.033	0.023	2.405	-7.656	-4.135	3.331	-1.936	-4.916	0.003
102	B	107	HIS	0	0.106	0.045	4.331	-0.554	-0.038	0.000	-0.092	-0.425	0.000
103	B	108	LEU	0	-0.080	-0.036	2.258	-8.448	-4.596	4.604	-2.930	-5.526	-0.006
104	B	109	MET	0	-0.015	-0.014	1.962	-10.378	-15.139	15.930	-4.588	-6.581	0.032
105	B	110	GLY	0	-0.024	-0.012	2.780	-6.204	-3.935	0.304	-0.801	-1.771	-0.013
106	B	111	ALA	0	0.002	0.007	5.362	-0.856	-0.856	0.000	0.000	0.000	0.000
107	B	112	ASP	-1	-0.803	-0.896	7.275	1.571	1.571	0.000	0.000	0.000	0.000
108	B	113	LEU	0	0.050	0.004	8.640	-0.342	-0.342	0.000	0.000	0.000	0.000
109	B	114	ASN	0	-0.011	-0.024	11.288	-0.378	-0.378	0.000	0.000	0.000	0.000
110	B	115	ASN	0	-0.003	-0.003	8.838	-0.064	-0.064	0.000	0.000	0.000	0.000
111	B	116	ILE	0	0.010	0.012	12.317	-0.106	-0.106	0.000	0.000	0.000	0.000
112	B	117	VAL	0	-0.023	-0.017	14.985	-0.086	-0.086	0.000	0.000	0.000	0.000
113	B	118	LYS	1	0.804	0.929	14.177	-0.177	-0.177	0.000	0.000	0.000	0.000
114	B	119	CYS	0	-0.041	-0.010	16.547	-0.047	-0.047	0.000	0.000	0.000	0.000
115	B	120	GLN	0	-0.032	-0.008	17.617	-0.044	-0.044	0.000	0.000	0.000	0.000
116	B	121	LYS	1	0.936	0.967	21.173	-0.259	-0.259	0.000	0.000	0.000	0.000
117	B	122	LEU	0	0.010	0.016	19.004	-0.013	-0.013	0.000	0.000	0.000	0.000
118	B	123	THR	0	0.034	0.015	23.056	-0.024	-0.024	0.000	0.000	0.000	0.000
119	B	124	ASP	-1	-0.741	-0.871	23.629	0.464	0.464	0.000	0.000	0.000	0.000
120	B	125	ASP	-1	-0.816	-0.878	22.930	0.561	0.561	0.000	0.000	0.000	0.000
121	B	126	HIS	0	0.051	0.037	17.864	-0.019	-0.019	0.000	0.000	0.000	0.000
122	B	127	VAL	0	-0.030	-0.029	18.961	0.083	0.083	0.000	0.000	0.000	0.000
123	B	128	GLN	0	-0.018	-0.001	18.194	0.065	0.065	0.000	0.000	0.000	0.000
124	B	129	PHE	0	0.092	0.050	17.637	0.042	0.042	0.000	0.000	0.000	0.000
125	B	130	LEU	0	0.005	0.000	14.631	0.089	0.089	0.000	0.000	0.000	0.000
126	B	131	ILE	0	-0.036	-0.028	13.267	0.108	0.108	0.000	0.000	0.000	0.000
127	B	132	TYR	0	-0.025	-0.020	13.477	0.056	0.056	0.000	0.000	0.000	0.000
128	B	133	GLN	0	0.029	-0.004	11.577	0.124	0.124	0.000	0.000	0.000	0.000
129	B	134	ILE	0	-0.047	-0.015	8.464	0.083	0.083	0.000	0.000	0.000	0.000
130	B	135	LEU	0	-0.021	-0.011	8.735	0.004	0.004	0.000	0.000	0.000	0.000
131	B	136	ARG	1	0.828	0.914	11.065	-0.875	-0.875	0.000	0.000	0.000	0.000
132	B	137	GLY	0	0.021	0.004	7.006	-0.058	-0.058	0.000	0.000	0.000	0.000
133	B	138	LEU	0	-0.032	-0.033	5.798	-0.191	-0.191	0.000	0.000	0.000	0.000
134	B	139	LYS	1	0.903	0.962	7.559	-0.540	-0.540	0.000	0.000	0.000	0.000
135	B	140	TYR	0	0.012	0.016	5.552	-0.023	-0.023	0.000	0.000	0.000	0.000
136	B	141	ILE	0	0.010	0.002	2.535	-1.690	-0.390	0.996	-0.320	-1.975	-0.003
137	B	142	HIS	0	-0.098	-0.063	5.473	-0.021	-0.021	0.000	0.000	0.000	0.000
138	B	143	SER	0	-0.081	-0.026	8.120	-0.057	-0.057	0.000	0.000	0.000	0.000
139	B	144	ALA	0	0.031	0.008	7.091	-0.074	-0.074	0.000	0.000	0.000	0.000
140	B	145	ASP	-1	-0.941	-0.975	9.074	0.438	0.438	0.000	0.000	0.000	0.000
141	B	146	ILE	0	-0.048	-0.001	2.663	-0.406	0.197	0.322	-0.137	-0.788	0.000
142	B	147	ILE	0	-0.064	-0.046	6.111	-0.200	-0.200	0.000	0.000	0.000	0.000
143	B	148	HIS	0	0.002	-0.012	2.570	-1.583	0.024	1.115	-0.607	-2.115	-0.001
144	B	149	ARG	1	0.886	0.927	4.263	-1.699	-1.593	0.000	-0.002	-0.104	0.000
145	B	150	ASP	-1	-0.851	-0.903	6.336	0.554	0.554	0.000	0.000	0.000	0.000
146	B	151	LEU	0	0.054	0.042	5.509	0.129	0.129	0.000	0.000	0.000	0.000
147	B	152	LYS	1	0.828	0.905	7.839	-0.935	-0.935	0.000	0.000	0.000	0.000
148	B	153	PRO	0	0.023	0.002	9.359	0.327	0.327	0.000	0.000	0.000	0.000
149	B	154	SER	0	0.013	-0.018	8.344	0.379	0.379	0.000	0.000	0.000	0.000
150	B	155	ASN	0	-0.020	-0.015	5.470	0.540	0.540	0.000	0.000	0.000	0.000
151	B	156	LEU	0	-0.044	-0.014	5.995	0.882	0.882	0.000	0.000	0.000	0.000
152	B	157	ALA	0	0.038	0.021	5.984	-0.375	-0.375	0.000	0.000	0.000	0.000
153	B	158	VAL	0	-0.024	-0.012	8.026	-0.221	-0.221	0.000	0.000	0.000	0.000
154	B	159	ASN	0	-0.022	0.002	9.971	-0.109	-0.109	0.000	0.000	0.000	0.000
155	B	160	GLU	-1	-0.916	-0.986	11.289	1.147	1.147	0.000	0.000	0.000	0.000
156	B	161	ASP	-1	-0.918	-0.940	14.268	0.811	0.811	0.000	0.000	0.000	0.000
157	B	162	CYS	0	-0.098	-0.052	15.024	-0.089	-0.089	0.000	0.000	0.000	0.000
158	B	163	GLU	-1	-0.880	-0.916	12.647	1.219	1.219	0.000	0.000	0.000	0.000
159	B	164	LEU	0	-0.032	-0.020	8.650	0.272	0.272	0.000	0.000	0.000	0.000
160	B	165	LYS	1	0.843	0.923	6.531	-2.685	-2.685	0.000	0.000	0.000	0.000
161	B	166	ILE	0	-0.009	-0.005	2.554	-0.211	0.216	0.884	-0.187	-1.124	0.000
162	B	167	LEU	0	-0.014	-0.008	2.478	-4.402	0.073	1.479	-1.730	-4.224	0.001
163	B	168	ASP	-1	-0.792	-0.873	2.305	-8.971	-3.708	3.086	-2.040	-6.309	0.016
164	B	169	PHE	0	0.033	0.017	2.413	-10.306	-7.398	12.442	-3.642	-11.708	-0.009
165	B	170	GLY	0	-0.052	-0.024	4.280	-2.177	-1.701	0.000	-0.032	-0.444	0.000
166	B	171	LEU	0	-0.078	-0.031	2.131	-2.111	-1.270	1.055	-0.385	-1.511	0.000
167	B	172	ALA	0	0.017	-0.024	6.301	0.560	0.560	0.000	0.000	0.000	0.000
168	B	173	ARG	1	0.782	0.893	4.994	-1.467	-1.467	0.000	0.000	0.000	0.000
169	B	174	HIS	0	0.048	0.007	8.523	0.328	0.328	0.000	0.000	0.000	0.000
170	B	175	THR	0	0.000	-0.017	10.733	0.026	0.026	0.000	0.000	0.000	0.000
171	B	176	ASP	-1	-0.874	-0.904	7.681	-1.745	-1.745	0.000	0.000	0.000	0.000
172	B	177	ASP	-1	-0.751	-0.894	9.043	0.376	0.376	0.000	0.000	0.000	0.000
173	B	178	GLU	-1	-0.880	-0.929	10.417	0.261	0.261	0.000	0.000	0.000	0.000
174	B	179	MET	0	-0.056	-0.014	13.101	0.093	0.093	0.000	0.000	0.000	0.000
175	B	180	THR	0	-0.038	-0.039	10.477	0.143	0.143	0.000	0.000	0.000	0.000
176	B	181	GLY	0	-0.036	-0.014	13.611	0.068	0.068	0.000	0.000	0.000	0.000
177	B	182	TYR	0	-0.038	-0.015	11.440	0.099	0.099	0.000	0.000	0.000	0.000
178	B	183	VAL	0	0.000	-0.004	11.779	0.152	0.152	0.000	0.000	0.000	0.000
179	B	184	ALA	0	0.016	0.012	13.109	0.021	0.021	0.000	0.000	0.000	0.000
180	B	185	THR	0	-0.015	-0.007	11.677	0.018	0.018	0.000	0.000	0.000	0.000
181	B	186	ARG	1	0.782	0.880	14.020	0.010	0.010	0.000	0.000	0.000	0.000
182	B	187	TRP	0	-0.003	-0.015	16.857	0.012	0.012	0.000	0.000	0.000	0.000
183	B	188	TYR	0	-0.023	-0.035	12.819	0.000	0.000	0.000	0.000	0.000	0.000
184	B	189	ARG	1	0.860	0.926	10.342	-0.850	-0.850	0.000	0.000	0.000	0.000
185	B	190	ALA	0	0.022	0.019	13.968	-0.082	-0.082	0.000	0.000	0.000	0.000
186	B	191	PRO	0	0.023	0.005	15.874	-0.021	-0.021	0.000	0.000	0.000	0.000
187	B	192	GLU	-1	-0.741	-0.868	16.337	0.515	0.515	0.000	0.000	0.000	0.000
188	B	193	ILE	0	-0.014	-0.009	12.020	-0.025	-0.025	0.000	0.000	0.000	0.000
189	B	194	MET	0	-0.110	-0.041	16.260	-0.055	-0.055	0.000	0.000	0.000	0.000
190	B	195	LEU	0	-0.034	-0.012	19.042	-0.057	-0.057	0.000	0.000	0.000	0.000
191	B	196	ASN	0	-0.079	-0.023	17.935	-0.006	-0.006	0.000	0.000	0.000	0.000
192	B	197	TRP	0	-0.020	-0.005	18.461	-0.043	-0.043	0.000	0.000	0.000	0.000
193	B	198	MET	0	-0.036	-0.011	18.147	0.018	0.018	0.000	0.000	0.000	0.000
194	B	199	HIS	0	0.047	0.029	14.358	0.022	0.022	0.000	0.000	0.000	0.000
195	B	200	TYR	0	0.021	-0.003	10.601	0.077	0.077	0.000	0.000	0.000	0.000
196	B	201	ASN	0	0.070	0.035	12.937	0.061	0.061	0.000	0.000	0.000	0.000
197	B	202	GLN	0	0.073	0.025	9.712	0.012	0.012	0.000	0.000	0.000	0.000
198	B	203	THR	0	0.025	0.014	10.793	0.064	0.064	0.000	0.000	0.000	0.000
199	B	204	VAL	0	-0.041	-0.035	10.108	-0.020	-0.020	0.000	0.000	0.000	0.000
200	B	205	ASP	-1	-0.709	-0.832	7.040	1.794	1.794	0.000	0.000	0.000	0.000
201	B	206	ILE	0	0.007	0.005	10.324	0.010	0.010	0.000	0.000	0.000	0.000
202	B	207	TRP	0	-0.008	0.004	13.239	-0.061	-0.061	0.000	0.000	0.000	0.000
203	B	208	SER	0	-0.007	-0.024	11.042	-0.015	-0.015	0.000	0.000	0.000	0.000
204	B	209	VAL	0	0.003	0.007	10.916	-0.010	-0.010	0.000	0.000	0.000	0.000
205	B	210	GLY	0	0.051	0.019	13.250	-0.046	-0.046	0.000	0.000	0.000	0.000
206	B	211	CYS	0	-0.104	-0.048	15.477	-0.069	-0.069	0.000	0.000	0.000	0.000
207	B	212	ILE	0	0.007	0.004	10.991	-0.050	-0.050	0.000	0.000	0.000	0.000
208	B	213	MET	0	0.030	0.030	15.424	-0.030	-0.030	0.000	0.000	0.000	0.000
209	B	214	ALA	0	0.006	0.000	17.716	-0.049	-0.049	0.000	0.000	0.000	0.000
210	B	215	GLU	-1	-0.845	-0.898	17.760	0.510	0.510	0.000	0.000	0.000	0.000
211	B	216	LEU	0	-0.026	-0.014	15.861	-0.032	-0.032	0.000	0.000	0.000	0.000
212	B	217	LEU	0	-0.019	0.001	19.995	-0.043	-0.043	0.000	0.000	0.000	0.000
213	B	218	THR	0	-0.118	-0.056	23.154	-0.047	-0.047	0.000	0.000	0.000	0.000
214	B	219	GLY	0	0.007	0.010	22.197	-0.038	-0.038	0.000	0.000	0.000	0.000
215	B	220	ARG	1	0.913	0.946	21.799	-0.263	-0.263	0.000	0.000	0.000	0.000
216	B	221	THR	0	0.020	0.016	19.121	0.007	0.007	0.000	0.000	0.000	0.000
217	B	222	LEU	0	-0.007	0.011	20.293	-0.042	-0.042	0.000	0.000	0.000	0.000
218	B	223	PHE	0	0.000	-0.016	19.822	-0.043	-0.043	0.000	0.000	0.000	0.000
219	B	224	PRO	0	0.029	0.016	21.131	0.017	0.017	0.000	0.000	0.000	0.000
220	B	225	GLY	0	0.010	0.011	22.170	-0.037	-0.037	0.000	0.000	0.000	0.000
221	B	226	THR	0	-0.036	-0.032	22.777	-0.010	-0.010	0.000	0.000	0.000	0.000
222	B	227	ASP	-1	-0.826	-0.907	23.293	0.051	0.051	0.000	0.000	0.000	0.000
223	B	228	HIS	0	0.065	-0.001	17.908	0.016	0.016	0.000	0.000	0.000	0.000
224	B	229	ILE	0	0.005	0.008	22.642	0.030	0.030	0.000	0.000	0.000	0.000
225	B	230	ASP	-1	-0.861	-0.930	26.045	0.136	0.136	0.000	0.000	0.000	0.000
226	B	231	GLN	0	0.027	0.004	19.908	-0.022	-0.022	0.000	0.000	0.000	0.000
227	B	232	LEU	0	0.020	0.004	21.733	0.021	0.021	0.000	0.000	0.000	0.000
228	B	233	LYS	1	0.899	0.967	24.382	-0.108	-0.108	0.000	0.000	0.000	0.000
229	B	234	LEU	0	-0.049	-0.026	24.572	-0.003	-0.003	0.000	0.000	0.000	0.000
230	B	235	ILE	0	0.038	0.024	20.333	0.005	0.005	0.000	0.000	0.000	0.000
231	B	236	LEU	0	-0.010	-0.006	24.629	-0.002	-0.002	0.000	0.000	0.000	0.000
232	B	237	ARG	1	0.918	0.968	27.642	-0.159	-0.159	0.000	0.000	0.000	0.000
233	B	238	LEU	0	-0.002	0.005	24.482	-0.009	-0.009	0.000	0.000	0.000	0.000
234	B	239	VAL	0	0.002	-0.008	23.804	-0.003	-0.003	0.000	0.000	0.000	0.000
235	B	240	GLY	0	0.027	0.016	27.263	-0.005	-0.005	0.000	0.000	0.000	0.000
236	B	241	THR	0	-0.046	-0.026	28.387	0.010	0.010	0.000	0.000	0.000	0.000
237	B	242	PRO	0	-0.002	-0.008	27.266	0.002	0.002	0.000	0.000	0.000	0.000
238	B	243	GLY	0	0.049	0.036	29.329	-0.015	-0.015	0.000	0.000	0.000	0.000
239	B	244	ALA	0	0.017	-0.016	31.059	0.003	0.003	0.000	0.000	0.000	0.000
240	B	245	GLU	-1	-0.950	-0.980	28.829	0.218	0.218	0.000	0.000	0.000	0.000
241	B	246	LEU	0	0.048	0.018	24.349	0.000	0.000	0.000	0.000	0.000	0.000
242	B	247	LEU	0	0.007	-0.013	27.823	0.003	0.003	0.000	0.000	0.000	0.000
243	B	248	LYS	1	0.901	0.970	30.294	-0.153	-0.153	0.000	0.000	0.000	0.000
244	B	249	LYS	1	0.768	0.850	24.387	-0.280	-0.280	0.000	0.000	0.000	0.000
245	B	250	ILE	0	-0.031	0.011	25.946	0.014	0.014	0.000	0.000	0.000	0.000
246	B	251	SER	0	0.036	0.016	26.318	-0.024	-0.024	0.000	0.000	0.000	0.000
247	B	252	SER	0	0.023	0.014	26.113	-0.021	-0.021	0.000	0.000	0.000	0.000
248	B	253	GLU	-1	-0.884	-0.952	28.159	0.082	0.082	0.000	0.000	0.000	0.000
249	B	254	SER	0	0.001	0.004	28.980	0.004	0.004	0.000	0.000	0.000	0.000
250	B	255	ALA	0	0.039	0.020	27.162	-0.002	-0.002	0.000	0.000	0.000	0.000
251	B	256	ARG	1	0.895	0.946	29.125	-0.128	-0.128	0.000	0.000	0.000	0.000
252	B	257	ASN	0	0.030	0.014	31.289	0.002	0.002	0.000	0.000	0.000	0.000
253	B	258	TYR	0	0.006	0.008	30.084	-0.006	-0.006	0.000	0.000	0.000	0.000
254	B	259	ILE	0	0.007	0.005	26.876	0.000	0.000	0.000	0.000	0.000	0.000
255	B	260	GLN	0	-0.068	-0.045	31.258	-0.006	-0.006	0.000	0.000	0.000	0.000
256	B	261	SER	0	-0.083	-0.047	34.493	-0.007	-0.007	0.000	0.000	0.000	0.000
257	B	262	LEU	0	-0.035	-0.011	30.296	-0.004	-0.004	0.000	0.000	0.000	0.000
258	B	263	THR	0	-0.025	-0.005	35.034	-0.003	-0.003	0.000	0.000	0.000	0.000
259	B	264	GLN	0	-0.002	-0.003	35.203	0.003	0.003	0.000	0.000	0.000	0.000
260	B	265	MET	0	-0.013	-0.008	31.679	-0.004	-0.004	0.000	0.000	0.000	0.000
261	B	266	PRO	0	0.005	0.009	33.130	0.008	0.008	0.000	0.000	0.000	0.000
262	B	267	LYS	1	0.919	0.976	27.849	-0.277	-0.277	0.000	0.000	0.000	0.000
263	B	268	MET	0	-0.060	-0.016	29.758	-0.009	-0.009	0.000	0.000	0.000	0.000
264	B	269	ASN	0	0.050	0.012	30.813	0.024	0.024	0.000	0.000	0.000	0.000
265	B	270	PHE	0	0.047	0.017	23.861	-0.008	-0.008	0.000	0.000	0.000	0.000
266	B	271	ALA	0	0.037	0.024	29.127	0.007	0.007	0.000	0.000	0.000	0.000
267	B	272	ASN	0	-0.052	-0.031	31.222	-0.008	-0.008	0.000	0.000	0.000	0.000
268	B	273	VAL	0	-0.056	-0.021	27.613	-0.007	-0.007	0.000	0.000	0.000	0.000
269	B	274	PHE	0	-0.020	-0.019	24.009	0.001	0.001	0.000	0.000	0.000	0.000
270	B	275	ILE	0	0.010	0.018	28.734	0.007	0.007	0.000	0.000	0.000	0.000
271	B	276	GLY	0	-0.044	-0.027	30.572	-0.005	-0.005	0.000	0.000	0.000	0.000
272	B	277	ALA	0	-0.018	0.002	26.178	0.009	0.009	0.000	0.000	0.000	0.000
273	B	278	ASN	0	0.029	0.005	26.241	-0.037	-0.037	0.000	0.000	0.000	0.000
274	B	279	PRO	0	0.050	0.014	27.147	0.015	0.015	0.000	0.000	0.000	0.000
275	B	280	LEU	0	0.002	0.003	25.612	0.001	0.001	0.000	0.000	0.000	0.000
276	B	281	ALA	0	0.047	0.020	23.116	0.018	0.018	0.000	0.000	0.000	0.000
277	B	282	VAL	0	-0.036	-0.023	23.313	0.016	0.016	0.000	0.000	0.000	0.000
278	B	283	ASP	-1	-0.776	-0.867	25.249	0.339	0.339	0.000	0.000	0.000	0.000
279	B	284	LEU	0	0.004	0.012	18.292	0.003	0.003	0.000	0.000	0.000	0.000
280	B	285	LEU	0	0.043	0.007	19.665	0.019	0.019	0.000	0.000	0.000	0.000
281	B	286	GLU	-1	-0.960	-0.983	21.731	0.290	0.290	0.000	0.000	0.000	0.000
282	B	287	LYS	1	0.825	0.901	21.718	-0.353	-0.353	0.000	0.000	0.000	0.000
283	B	288	MET	0	-0.003	0.012	15.626	0.018	0.018	0.000	0.000	0.000	0.000
284	B	289	LEU	0	-0.048	-0.012	18.621	0.020	0.020	0.000	0.000	0.000	0.000
285	B	290	VAL	0	0.022	0.022	20.588	-0.047	-0.047	0.000	0.000	0.000	0.000
286	B	291	LEU	0	-0.001	-0.016	20.915	0.029	0.029	0.000	0.000	0.000	0.000
287	B	292	ASP	-1	-0.808	-0.897	21.359	0.323	0.323	0.000	0.000	0.000	0.000
288	B	293	SER	0	0.073	0.032	17.294	-0.002	-0.002	0.000	0.000	0.000	0.000
289	B	294	ASP	-1	-0.897	-0.916	18.504	0.357	0.357	0.000	0.000	0.000	0.000
290	B	295	LYS	1	0.849	0.915	20.832	-0.282	-0.282	0.000	0.000	0.000	0.000
291	B	296	ARG	1	0.694	0.852	15.930	-0.544	-0.544	0.000	0.000	0.000	0.000
292	B	297	ILE	0	-0.012	0.010	17.375	-0.010	-0.010	0.000	0.000	0.000	0.000
293	B	298	THR	0	0.042	0.000	14.873	0.047	0.047	0.000	0.000	0.000	0.000
294	B	299	ALA	0	0.062	0.021	11.355	-0.010	-0.010	0.000	0.000	0.000	0.000
295	B	300	ALA	0	0.020	0.002	13.451	-0.011	-0.011	0.000	0.000	0.000	0.000
296	B	301	GLN	0	-0.012	-0.009	15.673	-0.005	-0.005	0.000	0.000	0.000	0.000
297	B	302	ALA	0	-0.008	-0.009	15.958	-0.023	-0.023	0.000	0.000	0.000	0.000
298	B	303	LEU	0	-0.012	-0.003	13.579	-0.006	-0.006	0.000	0.000	0.000	0.000
299	B	304	ALA	0	0.028	0.032	17.593	-0.013	-0.013	0.000	0.000	0.000	0.000
300	B	305	HIS	0	-0.100	-0.047	20.612	-0.021	-0.021	0.000	0.000	0.000	0.000
301	B	306	ALA	0	0.023	-0.008	22.476	0.012	0.012	0.000	0.000	0.000	0.000
302	B	307	TYR	0	-0.089	-0.066	20.129	0.008	0.008	0.000	0.000	0.000	0.000
303	B	308	PHE	0	-0.001	-0.009	17.296	0.023	0.023	0.000	0.000	0.000	0.000
304	B	309	ALA	0	-0.006	0.007	21.399	0.009	0.009	0.000	0.000	0.000	0.000
305	B	310	GLN	0	-0.153	-0.098	23.292	-0.030	-0.030	0.000	0.000	0.000	0.000
306	B	311	TYR	0	-0.062	-0.063	18.928	0.026	0.026	0.000	0.000	0.000	0.000
307	B	312	HIS	0	-0.110	-0.071	18.974	-0.017	-0.017	0.000	0.000	0.000	0.000
308	B	313	ASP	-1	-0.819	-0.908	19.379	0.389	0.389	0.000	0.000	0.000	0.000
309	B	314	PRO	0	-0.081	-0.026	19.225	0.019	0.019	0.000	0.000	0.000	0.000
310	B	315	ASP	-1	-0.989	-0.991	19.498	0.312	0.312	0.000	0.000	0.000	0.000
311	B	316	ASP	-1	-0.878	-0.939	16.911	0.596	0.596	0.000	0.000	0.000	0.000
312	B	317	GLU	-1	-0.789	-0.864	14.372	0.613	0.613	0.000	0.000	0.000	0.000
313	B	318	PRO	0	0.007	0.004	12.046	-0.040	-0.040	0.000	0.000	0.000	0.000
314	B	319	VAL	0	-0.041	-0.036	11.213	0.043	0.043	0.000	0.000	0.000	0.000
315	B	320	ALA	0	0.001	-0.001	8.559	-0.012	-0.012	0.000	0.000	0.000	0.000
316	B	321	ASP	-1	-0.839	-0.888	10.230	-0.070	-0.070	0.000	0.000	0.000	0.000
317	B	322	PRO	0	0.003	-0.022	12.287	0.001	0.001	0.000	0.000	0.000	0.000
318	B	323	TYR	0	-0.082	-0.031	11.490	-0.013	-0.013	0.000	0.000	0.000	0.000
319	B	324	ASP	-1	-0.826	-0.919	11.462	0.004	0.004	0.000	0.000	0.000	0.000
320	B	325	GLN	0	0.017	-0.005	7.227	-0.414	-0.414	0.000	0.000	0.000	0.000
321	B	326	SER	0	-0.073	-0.013	7.703	0.056	0.056	0.000	0.000	0.000	0.000
322	B	327	PHE	0	0.004	0.008	7.191	-0.050	-0.050	0.000	0.000	0.000	0.000
323	B	328	GLU	-1	-0.967	-1.002	9.330	0.306	0.306	0.000	0.000	0.000	0.000
324	B	329	SER	0	-0.061	-0.032	11.726	-0.051	-0.051	0.000	0.000	0.000	0.000
325	B	330	ARG	1	0.946	0.986	12.291	0.298	0.298	0.000	0.000	0.000	0.000
326	B	331	ASP	-1	-0.940	-0.969	12.691	-0.219	-0.219	0.000	0.000	0.000	0.000
327	B	332	LEU	0	-0.017	0.002	13.154	0.010	0.010	0.000	0.000	0.000	0.000
328	B	333	LEU	0	0.046	0.014	14.652	-0.002	-0.002	0.000	0.000	0.000	0.000
329	B	334	ILE	0	-0.015	-0.020	13.144	-0.044	-0.044	0.000	0.000	0.000	0.000
330	B	335	ASP	-1	-0.894	-0.949	14.002	-0.572	-0.572	0.000	0.000	0.000	0.000
331	B	336	GLU	-1	-0.898	-0.955	15.360	-0.419	-0.419	0.000	0.000	0.000	0.000
332	B	337	TRP	0	-0.006	0.001	9.982	-0.081	-0.081	0.000	0.000	0.000	0.000
333	B	338	LYS	1	0.899	0.978	11.608	0.583	0.583	0.000	0.000	0.000	0.000
334	B	339	SER	0	0.015	-0.003	13.416	-0.066	-0.066	0.000	0.000	0.000	0.000
335	B	340	LEU	0	0.034	0.029	12.342	-0.012	-0.012	0.000	0.000	0.000	0.000
336	B	341	THR	0	-0.052	-0.046	9.385	-0.165	-0.165	0.000	0.000	0.000	0.000
337	B	342	TYR	0	0.001	-0.011	11.676	-0.025	-0.025	0.000	0.000	0.000	0.000
338	B	343	ASP	-1	-0.851	-0.926	15.212	-0.540	-0.540	0.000	0.000	0.000	0.000
339	B	344	GLU	-1	-0.931	-0.947	11.092	-0.785	-0.785	0.000	0.000	0.000	0.000
340	B	345	VAL	0	-0.012	-0.014	10.940	-0.027	-0.027	0.000	0.000	0.000	0.000
341	B	346	ILE	0	-0.028	-0.009	12.981	0.105	0.105	0.000	0.000	0.000	0.000
342	B	347	SER	0	-0.054	-0.026	16.069	0.072	0.072	0.000	0.000	0.000	0.000
343	B	348	PHE	0	-0.031	-0.007	9.999	0.016	0.016	0.000	0.000	0.000	0.000
344	B	349	VAL	0	-0.022	-0.011	13.842	0.061	0.061	0.000	0.000	0.000	0.000
345	B	350	PRO	0	-0.088	-0.050	12.477	0.014	0.014	0.000	0.000	0.000	0.000
346	B	351	PRO	-1	-0.934	-0.943	11.153	0.395	0.395	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(B:401:R48)