FMO DATABASE

FMODB ID: XQLYP

Calculation Name: 4KIN-B-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: B

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	-5790647.967626
FMO2-HF: Nuclear repulsion	5649732.06324
FMO2-HF: Total energy	-140915.904386
FMO2-MP2: Total energy	-141325.464109

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.
-110.456	-72.336	82.729	-34.363	-86.489	0.065

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

Summations of interaction energy for fragment #347(B: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.
-110.456	-72.336	82.729	-34.363	-86.489	-0.065

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.063 / q_NPA : -0.020

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	0.867	0.912	15.474	0.584	0.584	0.000	0.000	0.000	0.000
2	B	7	THR	0	0.093	0.065	18.534	0.015	0.015	0.000	0.000	0.000	0.000
3	B	8	PHE	0	0.033	0.025	12.968	-0.050	-0.050	0.000	0.000	0.000	0.000
4	B	9	TYR	0	-0.063	-0.032	14.187	0.090	0.090	0.000	0.000	0.000	0.000
5	B	10	ARG	1	0.961	0.984	15.897	0.104	0.104	0.000	0.000	0.000	0.000
6	B	11	GLN	0	0.042	0.010	14.570	-0.059	-0.059	0.000	0.000	0.000	0.000
7	B	12	GLU	-1	-0.848	-0.884	16.146	0.190	0.190	0.000	0.000	0.000	0.000
8	B	13	LEU	0	0.019	0.006	11.641	-0.022	-0.022	0.000	0.000	0.000	0.000
9	B	14	ASN	0	-0.007	-0.020	9.893	0.157	0.157	0.000	0.000	0.000	0.000
10	B	15	LYS	1	0.833	0.897	13.881	-0.142	-0.142	0.000	0.000	0.000	0.000
11	B	16	THR	0	-0.007	-0.007	13.300	-0.046	-0.046	0.000	0.000	0.000	0.000
12	B	17	ILE	0	0.016	0.003	15.616	-0.012	-0.012	0.000	0.000	0.000	0.000
13	B	18	TRP	0	-0.008	0.010	6.583	-0.143	-0.143	0.000	0.000	0.000	0.000
14	B	19	GLU	-1	-0.926	-0.985	12.660	-0.285	-0.285	0.000	0.000	0.000	0.000
15	B	20	VAL	0	0.012	0.008	9.663	-0.089	-0.089	0.000	0.000	0.000	0.000
16	B	21	PRO	0	-0.015	-0.003	11.407	0.091	0.091	0.000	0.000	0.000	0.000
17	B	22	GLU	-1	-0.905	-0.972	13.752	-0.478	-0.478	0.000	0.000	0.000	0.000
18	B	23	ARG	1	0.834	0.918	11.961	1.300	1.300	0.000	0.000	0.000	0.000
19	B	24	TYR	0	-0.050	-0.042	9.264	-0.086	-0.086	0.000	0.000	0.000	0.000
20	B	25	GLN	0	-0.004	-0.004	12.311	0.180	0.180	0.000	0.000	0.000	0.000
21	B	26	ASN	0	-0.038	-0.029	13.035	-0.103	-0.103	0.000	0.000	0.000	0.000
22	B	27	LEU	0	0.026	0.027	9.245	-0.018	-0.018	0.000	0.000	0.000	0.000
23	B	28	SER	0	-0.014	-0.006	8.362	0.080	0.080	0.000	0.000	0.000	0.000
24	B	29	PRO	0	0.002	-0.016	7.122	0.129	0.129	0.000	0.000	0.000	0.000
25	B	30	VAL	0	-0.016	-0.003	1.807	-0.329	-2.081	7.045	-1.735	-3.558	0.015
26	B	31	GLY	0	-0.004	0.014	2.800	-2.690	-1.090	0.365	-0.895	-1.071	-0.013
27	B	32	SER	0	-0.029	-0.041	5.611	0.277	0.277	0.000	0.000	0.000	0.000
28	B	33	GLY	0	0.074	0.041	4.056	0.895	1.489	0.001	-0.079	-0.517	0.000
29	B	34	ALA	0	0.009	0.015	4.421	-4.168	-3.804	0.000	-0.031	-0.333	0.000
30	B	35	TYR	0	0.011	0.000	5.869	-0.970	-0.970	0.000	0.000	0.000	0.000
31	B	36	GLY	0	0.054	0.022	7.767	-1.073	-1.073	0.000	0.000	0.000	0.000
32	B	37	SER	0	-0.036	0.013	7.231	1.468	1.468	0.000	0.000	0.000	0.000
33	B	38	VAL	0	0.054	0.019	2.978	-4.379	-1.412	1.215	-1.001	-3.181	0.009
34	B	39	CYS	0	-0.052	-0.002	5.374	-0.994	-0.830	-0.001	-0.008	-0.156	0.000
35	B	40	ALA	0	0.024	0.024	5.261	-0.386	-0.386	0.000	0.000	0.000	0.000
36	B	41	ALA	0	-0.003	-0.005	6.276	0.055	0.055	0.000	0.000	0.000	0.000
37	B	42	PHE	0	0.008	0.009	9.892	-0.251	-0.251	0.000	0.000	0.000	0.000
38	B	43	ASP	-1	-0.732	-0.849	10.184	-1.275	-1.275	0.000	0.000	0.000	0.000
39	B	44	THR	0	-0.028	-0.040	12.130	0.072	0.072	0.000	0.000	0.000	0.000
40	B	45	LYS	1	0.904	0.965	14.662	0.873	0.873	0.000	0.000	0.000	0.000
41	B	46	THR	0	-0.016	-0.025	12.168	0.060	0.060	0.000	0.000	0.000	0.000
42	B	47	GLY	0	-0.002	0.015	15.069	0.046	0.046	0.000	0.000	0.000	0.000
43	B	48	LEU	0	0.006	0.017	10.318	0.011	0.011	0.000	0.000	0.000	0.000
44	B	49	ARG	1	0.961	0.980	7.955	0.955	0.955	0.000	0.000	0.000	0.000
45	B	50	VAL	0	-0.003	-0.018	5.811	-0.339	-0.339	0.000	0.000	0.000	0.000
46	B	51	ALA	0	0.001	0.007	2.744	-0.628	1.568	1.775	-1.180	-2.791	0.010
47	B	52	VAL	0	-0.001	-0.005	2.848	-4.522	-2.937	0.509	-0.787	-1.306	-0.008
48	B	53	LYS	1	0.804	0.865	2.442	-6.723	-3.097	4.520	-2.190	-5.955	0.020
49	B	54	LYS	1	0.861	0.951	3.669	-1.590	-1.530	0.009	0.104	-0.173	0.000
50	B	55	LEU	0	-0.002	-0.007	5.206	0.837	0.837	0.000	0.000	0.000	0.000
51	B	56	SER	0	-0.025	-0.024	7.989	-0.162	-0.162	0.000	0.000	0.000	0.000
52	B	57	ARG	1	0.877	0.925	11.474	-0.463	-0.463	0.000	0.000	0.000	0.000
53	B	58	PRO	0	0.060	0.043	10.484	0.049	0.049	0.000	0.000	0.000	0.000
54	B	59	PHE	0	0.071	0.021	12.392	-0.031	-0.031	0.000	0.000	0.000	0.000
55	B	60	GLN	0	0.022	0.012	15.719	0.073	0.073	0.000	0.000	0.000	0.000
56	B	61	SER	0	0.035	0.023	16.473	0.022	0.022	0.000	0.000	0.000	0.000
57	B	62	ILE	0	0.086	0.037	16.361	-0.044	-0.044	0.000	0.000	0.000	0.000
58	B	63	ILE	0	0.032	0.024	13.267	-0.070	-0.070	0.000	0.000	0.000	0.000
59	B	64	HIS	0	-0.087	-0.053	12.239	0.055	0.055	0.000	0.000	0.000	0.000
60	B	65	ALA	0	0.036	0.029	11.618	-0.158	-0.158	0.000	0.000	0.000	0.000
61	B	66	LYS	1	0.825	0.915	11.327	-0.016	-0.016	0.000	0.000	0.000	0.000
62	B	67	ARG	1	0.840	0.904	8.325	-0.729	-0.729	0.000	0.000	0.000	0.000
63	B	68	THR	0	-0.008	-0.007	6.980	-0.407	-0.407	0.000	0.000	0.000	0.000
64	B	69	TYR	0	0.019	0.022	7.475	-0.451	-0.451	0.000	0.000	0.000	0.000
65	B	70	ARG	1	0.772	0.853	5.056	0.289	0.289	0.000	0.000	0.000	0.000
66	B	71	GLU	-1	-0.767	-0.867	1.902	-20.837	-22.020	12.973	-4.708	-7.082	-0.055
67	B	72	LEU	0	-0.011	-0.002	3.259	-1.781	-0.833	0.064	-0.460	-0.553	-0.004
68	B	73	ARG	1	0.890	0.938	5.865	0.905	0.905	0.000	0.000	0.000	0.000
69	B	74	LEU	0	-0.012	0.000	2.565	-0.802	0.084	0.661	-0.280	-1.268	-0.001
70	B	75	LEU	0	-0.040	-0.023	2.022	-1.966	-0.763	6.312	-1.583	-5.932	0.000
71	B	76	LYS	1	0.771	0.863	4.500	1.326	1.417	0.000	-0.021	-0.070	0.000
72	B	77	HIS	0	-0.054	-0.023	7.481	0.097	0.097	0.000	0.000	0.000	0.000
73	B	78	MET	0	-0.083	-0.030	5.464	0.169	0.169	0.000	0.000	0.000	0.000
74	B	79	LYS	1	0.945	0.968	7.637	0.589	0.589	0.000	0.000	0.000	0.000
75	B	80	HIS	0	0.088	0.046	9.695	0.105	0.105	0.000	0.000	0.000	0.000
76	B	81	GLU	-1	-0.847	-0.923	10.161	0.173	0.173	0.000	0.000	0.000	0.000
77	B	82	ASN	0	-0.009	-0.003	11.164	-0.144	-0.144	0.000	0.000	0.000	0.000
78	B	83	VAL	0	-0.036	-0.009	5.581	0.707	0.707	0.000	0.000	0.000	0.000
79	B	84	ILE	0	-0.082	-0.023	2.383	-4.972	-2.566	2.993	-1.398	-4.000	0.016
80	B	85	GLY	0	0.074	0.036	5.042	-0.183	0.040	-0.001	-0.006	-0.216	0.000
81	B	86	LEU	0	-0.053	-0.033	4.773	-1.249	-1.024	-0.001	-0.010	-0.214	0.000
82	B	87	LEU	0	-0.012	-0.015	6.323	0.347	0.347	0.000	0.000	0.000	0.000
83	B	88	ASP	-1	-0.857	-0.926	7.050	-1.078	-1.078	0.000	0.000	0.000	0.000
84	B	89	VAL	0	-0.003	0.014	6.617	-0.628	-0.628	0.000	0.000	0.000	0.000
85	B	90	PHE	0	-0.029	-0.007	7.926	0.365	0.365	0.000	0.000	0.000	0.000
86	B	91	THR	0	0.013	-0.028	9.957	-0.001	-0.001	0.000	0.000	0.000	0.000
87	B	92	PRO	0	-0.001	0.007	12.772	0.003	0.003	0.000	0.000	0.000	0.000
88	B	93	ALA	0	-0.042	-0.003	15.537	0.053	0.053	0.000	0.000	0.000	0.000
89	B	94	ARG	1	0.958	0.970	17.751	0.268	0.268	0.000	0.000	0.000	0.000
90	B	95	SER	0	-0.004	0.002	20.427	0.007	0.007	0.000	0.000	0.000	0.000
91	B	96	LEU	0	0.064	0.032	18.943	-0.021	-0.021	0.000	0.000	0.000	0.000
92	B	97	GLU	-1	-0.909	-0.963	20.247	-0.242	-0.242	0.000	0.000	0.000	0.000
93	B	98	GLU	-1	-0.970	-0.982	20.705	-0.216	-0.216	0.000	0.000	0.000	0.000
94	B	99	PHE	0	-0.081	-0.032	12.338	-0.015	-0.015	0.000	0.000	0.000	0.000
95	B	100	ASN	0	-0.040	-0.037	15.998	0.026	0.026	0.000	0.000	0.000	0.000
96	B	101	ASP	-1	-0.938	-0.964	12.130	-0.071	-0.071	0.000	0.000	0.000	0.000
97	B	102	VAL	0	0.027	0.010	6.962	-0.072	-0.072	0.000	0.000	0.000	0.000
98	B	103	TYR	0	0.008	0.012	6.351	0.364	0.364	0.000	0.000	0.000	0.000
99	B	104	LEU	0	0.013	0.008	2.113	-1.493	-0.716	2.722	-0.845	-2.653	-0.001
100	B	105	VAL	0	0.024	0.015	2.596	-2.910	-1.253	0.987	-0.981	-1.663	-0.014
101	B	106	THR	0	0.055	0.040	2.181	-11.303	-7.378	6.233	-2.859	-7.299	-0.024
102	B	107	HIS	0	0.093	0.032	3.820	-0.174	0.313	-0.001	0.005	-0.492	0.000
103	B	108	LEU	0	-0.026	-0.011	2.823	-7.869	-4.312	0.641	-1.402	-2.796	0.000
104	B	109	MET	0	-0.048	-0.010	2.150	-4.382	-4.370	4.538	-1.356	-3.195	-0.018
105	B	110	GLY	0	0.020	-0.002	3.516	0.314	0.864	0.008	-0.132	-0.426	0.000
106	B	111	ALA	0	-0.019	0.001	2.334	-1.464	-0.461	1.158	-0.666	-1.495	-0.001
107	B	112	ASP	-1	-0.751	-0.885	3.013	0.335	1.100	3.819	-0.619	-3.964	-0.016
108	B	113	LEU	0	0.032	-0.009	4.048	-0.675	-0.573	0.031	0.062	-0.195	0.000
109	B	114	ASN	0	-0.100	-0.040	6.425	0.075	0.075	0.000	0.000	0.000	0.000
110	B	115	ASN	0	-0.098	-0.050	3.290	-3.786	-2.747	0.036	-0.451	-0.624	-0.004
111	B	116	ILE	0	0.017	0.016	6.718	0.026	0.026	0.000	0.000	0.000	0.000
112	B	117	VAL	0	0.009	0.020	9.083	0.012	0.012	0.000	0.000	0.000	0.000
113	B	118	LYS	1	0.977	0.988	8.932	0.670	0.670	0.000	0.000	0.000	0.000
114	B	119	CYS	0	-0.068	-0.038	12.410	0.005	0.005	0.000	0.000	0.000	0.000
115	B	120	GLN	0	-0.045	-0.012	14.160	-0.016	-0.016	0.000	0.000	0.000	0.000
116	B	121	LYS	1	0.952	0.973	15.752	-0.157	-0.157	0.000	0.000	0.000	0.000
117	B	122	LEU	0	-0.005	0.018	13.140	-0.041	-0.041	0.000	0.000	0.000	0.000
118	B	123	THR	0	-0.030	-0.025	17.514	0.029	0.029	0.000	0.000	0.000	0.000
119	B	124	ASP	-1	-0.730	-0.867	19.593	0.249	0.249	0.000	0.000	0.000	0.000
120	B	125	ASP	-1	-0.854	-0.900	20.680	0.123	0.123	0.000	0.000	0.000	0.000
121	B	126	HIS	0	0.053	0.033	12.731	0.059	0.059	0.000	0.000	0.000	0.000
122	B	127	VAL	0	-0.023	-0.020	16.089	0.059	0.059	0.000	0.000	0.000	0.000
123	B	128	GLN	0	-0.039	-0.021	17.241	0.070	0.070	0.000	0.000	0.000	0.000
124	B	129	PHE	0	0.076	0.046	14.719	0.086	0.086	0.000	0.000	0.000	0.000
125	B	130	LEU	0	-0.019	-0.006	10.781	0.087	0.087	0.000	0.000	0.000	0.000
126	B	131	ILE	0	-0.016	-0.032	13.864	0.179	0.179	0.000	0.000	0.000	0.000
127	B	132	TYR	0	-0.029	-0.021	16.134	0.114	0.114	0.000	0.000	0.000	0.000
128	B	133	GLN	0	0.028	0.004	12.802	0.026	0.026	0.000	0.000	0.000	0.000
129	B	134	ILE	0	-0.047	-0.016	11.635	0.175	0.175	0.000	0.000	0.000	0.000
130	B	135	LEU	0	-0.007	-0.015	12.602	0.118	0.118	0.000	0.000	0.000	0.000
131	B	136	ARG	1	0.829	0.920	14.715	-0.281	-0.281	0.000	0.000	0.000	0.000
132	B	137	GLY	0	0.019	0.006	10.749	-0.066	-0.066	0.000	0.000	0.000	0.000
133	B	138	LEU	0	-0.048	-0.039	9.265	0.015	0.015	0.000	0.000	0.000	0.000
134	B	139	LYS	1	0.868	0.934	11.260	-0.423	-0.423	0.000	0.000	0.000	0.000
135	B	140	TYR	0	0.053	0.050	8.809	-0.102	-0.102	0.000	0.000	0.000	0.000
136	B	141	ILE	0	0.009	0.010	6.171	-0.125	-0.125	0.000	0.000	0.000	0.000
137	B	142	HIS	0	-0.072	-0.057	9.054	-0.262	-0.262	0.000	0.000	0.000	0.000
138	B	143	SER	0	-0.055	-0.018	11.925	-0.118	-0.118	0.000	0.000	0.000	0.000
139	B	144	ALA	0	0.012	0.007	9.920	-0.075	-0.075	0.000	0.000	0.000	0.000
140	B	145	ASP	-1	-0.975	-0.991	11.813	0.080	0.080	0.000	0.000	0.000	0.000
141	B	146	ILE	0	-0.047	-0.004	5.766	-0.121	-0.121	0.000	0.000	0.000	0.000
142	B	147	ILE	0	0.012	-0.007	8.751	0.152	0.152	0.000	0.000	0.000	0.000
143	B	148	HIS	0	-0.027	-0.029	6.420	-1.679	-1.679	0.000	0.000	0.000	0.000
144	B	149	ARG	1	0.754	0.849	7.573	-0.806	-0.806	0.000	0.000	0.000	0.000
145	B	150	ASP	-1	-0.888	-0.945	8.798	2.515	2.515	0.000	0.000	0.000	0.000
146	B	151	LEU	0	0.026	0.029	9.110	0.511	0.511	0.000	0.000	0.000	0.000
147	B	152	LYS	1	0.860	0.916	10.178	-3.965	-3.965	0.000	0.000	0.000	0.000
148	B	153	PRO	0	0.057	0.028	9.555	0.558	0.558	0.000	0.000	0.000	0.000
149	B	154	SER	0	0.022	-0.001	6.412	-0.302	-0.302	0.000	0.000	0.000	0.000
150	B	155	ASN	0	-0.036	-0.005	5.471	-0.089	0.233	-0.001	-0.008	-0.313	0.000
151	B	156	LEU	0	0.001	0.012	6.242	0.727	0.727	0.000	0.000	0.000	0.000
152	B	157	ALA	0	0.017	0.011	3.126	-1.887	-1.041	1.245	-0.550	-1.541	0.002
153	B	158	VAL	0	-0.025	-0.021	3.852	0.033	-0.025	0.019	0.372	-0.333	0.000
154	B	159	ASN	0	-0.009	0.001	5.749	-0.296	-0.265	-0.001	-0.003	-0.028	0.000
155	B	160	GLU	-1	-0.949	-0.990	8.248	-0.731	-0.731	0.000	0.000	0.000	0.000
156	B	161	ASP	-1	-0.907	-0.934	11.340	-0.345	-0.345	0.000	0.000	0.000	0.000
157	B	162	CYS	0	-0.117	-0.074	10.879	0.082	0.082	0.000	0.000	0.000	0.000
158	B	163	GLU	-1	-0.836	-0.896	10.955	-0.209	-0.209	0.000	0.000	0.000	0.000
159	B	164	LEU	0	-0.034	-0.028	8.348	-0.062	-0.062	0.000	0.000	0.000	0.000
160	B	165	LYS	1	0.844	0.911	6.168	0.181	0.181	0.000	0.000	0.000	0.000
161	B	166	ILE	0	-0.035	-0.014	5.909	0.627	0.627	0.000	0.000	0.000	0.000
162	B	167	LEU	0	0.011	0.004	2.402	-4.982	0.538	2.188	-1.792	-5.915	0.012
163	B	168	ASP	-1	-0.917	-0.981	1.759	4.354	1.056	15.457	-6.010	-6.149	0.030
164	B	169	PHE	0	0.013	0.008	2.524	-8.146	-6.765	2.355	0.847	-4.583	-0.008
165	B	170	GLY	0	0.048	0.002	2.628	-6.508	-4.403	0.847	-1.146	-1.806	-0.015
166	B	171	LEU	0	-0.052	-0.024	2.415	-1.546	-0.393	2.010	-0.560	-2.603	0.003
167	B	172	ALA	0	0.016	0.012	5.341	0.080	0.121	-0.001	-0.001	-0.040	0.000
168	B	173	ARG	1	0.918	0.945	7.407	-0.306	-0.306	0.000	0.000	0.000	0.000
169	B	174	HIS	0	-0.041	-0.013	11.720	0.187	0.187	0.000	0.000	0.000	0.000
170	B	175	THR	0	-0.058	-0.070	13.895	-0.026	-0.026	0.000	0.000	0.000	0.000
171	B	176	ASP	-1	-0.790	-0.879	14.583	0.497	0.497	0.000	0.000	0.000	0.000
172	B	177	ASP	-1	-0.860	-0.879	13.410	0.521	0.521	0.000	0.000	0.000	0.000
173	B	178	GLU	-1	-0.900	-0.955	16.365	0.814	0.814	0.000	0.000	0.000	0.000
174	B	179	MET	0	-0.056	-0.019	18.426	-0.019	-0.019	0.000	0.000	0.000	0.000
175	B	180	THR	0	-0.032	0.000	18.105	-0.021	-0.021	0.000	0.000	0.000	0.000
176	B	181	GLY	0	0.004	-0.021	17.210	0.083	0.083	0.000	0.000	0.000	0.000
177	B	182	TYR	0	-0.059	-0.017	18.236	0.015	0.015	0.000	0.000	0.000	0.000
178	B	183	VAL	0	-0.001	-0.001	21.202	-0.011	-0.011	0.000	0.000	0.000	0.000
179	B	184	ALA	0	0.045	0.022	17.262	0.006	0.006	0.000	0.000	0.000	0.000
180	B	185	THR	0	-0.058	-0.024	17.096	0.025	0.025	0.000	0.000	0.000	0.000
181	B	186	ARG	1	0.900	0.929	17.235	-0.649	-0.649	0.000	0.000	0.000	0.000
182	B	187	TRP	0	-0.068	-0.037	15.578	-0.032	-0.032	0.000	0.000	0.000	0.000
183	B	188	TYR	0	0.009	-0.025	14.209	-0.015	-0.015	0.000	0.000	0.000	0.000
184	B	189	ARG	1	0.882	0.954	12.984	-1.401	-1.401	0.000	0.000	0.000	0.000
185	B	190	ALA	0	0.071	0.029	17.109	-0.095	-0.095	0.000	0.000	0.000	0.000
186	B	191	PRO	0	0.002	0.000	19.046	-0.005	-0.005	0.000	0.000	0.000	0.000
187	B	192	GLU	-1	-0.711	-0.865	19.693	0.592	0.592	0.000	0.000	0.000	0.000
188	B	193	ILE	0	-0.039	-0.002	14.806	-0.030	-0.030	0.000	0.000	0.000	0.000
189	B	194	MET	0	-0.057	-0.038	18.417	0.064	0.064	0.000	0.000	0.000	0.000
190	B	195	LEU	0	-0.039	-0.019	20.828	-0.030	-0.030	0.000	0.000	0.000	0.000
191	B	196	ASN	0	-0.035	-0.002	19.197	-0.041	-0.041	0.000	0.000	0.000	0.000
192	B	197	TRP	0	-0.002	0.011	22.458	-0.008	-0.008	0.000	0.000	0.000	0.000
193	B	198	MET	0	-0.035	-0.022	21.903	-0.001	-0.001	0.000	0.000	0.000	0.000
194	B	199	HIS	0	0.005	0.014	22.427	0.002	0.002	0.000	0.000	0.000	0.000
195	B	200	TYR	0	0.002	-0.006	14.219	0.004	0.004	0.000	0.000	0.000	0.000
196	B	201	ASN	0	0.081	0.055	17.568	0.014	0.014	0.000	0.000	0.000	0.000
197	B	202	GLN	0	0.070	0.001	13.112	0.067	0.067	0.000	0.000	0.000	0.000
198	B	203	THR	0	-0.033	-0.018	14.347	0.117	0.117	0.000	0.000	0.000	0.000
199	B	204	VAL	0	-0.038	-0.014	13.339	0.024	0.024	0.000	0.000	0.000	0.000
200	B	205	ASP	-1	-0.680	-0.817	10.469	1.525	1.525	0.000	0.000	0.000	0.000
201	B	206	ILE	0	-0.026	-0.003	13.459	0.091	0.091	0.000	0.000	0.000	0.000
202	B	207	TRP	0	0.004	0.013	16.636	-0.068	-0.068	0.000	0.000	0.000	0.000
203	B	208	SER	0	-0.024	-0.025	13.965	-0.028	-0.028	0.000	0.000	0.000	0.000
204	B	209	VAL	0	0.012	0.009	14.362	0.017	0.017	0.000	0.000	0.000	0.000
205	B	210	GLY	0	0.025	0.014	16.530	-0.078	-0.078	0.000	0.000	0.000	0.000
206	B	211	CYS	0	-0.075	-0.038	17.939	-0.082	-0.082	0.000	0.000	0.000	0.000
207	B	212	ILE	0	-0.001	0.009	12.409	-0.066	-0.066	0.000	0.000	0.000	0.000
208	B	213	MET	0	0.033	0.034	15.588	-0.100	-0.100	0.000	0.000	0.000	0.000
209	B	214	ALA	0	-0.001	-0.008	17.706	-0.089	-0.089	0.000	0.000	0.000	0.000
210	B	215	GLU	-1	-0.843	-0.887	14.082	0.697	0.697	0.000	0.000	0.000	0.000
211	B	216	LEU	0	-0.015	-0.008	12.504	-0.090	-0.090	0.000	0.000	0.000	0.000
212	B	217	LEU	0	0.020	0.016	16.332	-0.087	-0.087	0.000	0.000	0.000	0.000
213	B	218	THR	0	-0.091	-0.062	19.909	-0.055	-0.055	0.000	0.000	0.000	0.000
214	B	219	GLY	0	-0.002	0.010	17.289	-0.040	-0.040	0.000	0.000	0.000	0.000
215	B	220	ARG	1	0.894	0.940	18.267	-0.310	-0.310	0.000	0.000	0.000	0.000
216	B	221	THR	0	0.019	0.023	16.482	0.005	0.005	0.000	0.000	0.000	0.000
217	B	222	LEU	0	0.019	0.017	18.599	-0.048	-0.048	0.000	0.000	0.000	0.000
218	B	223	PHE	0	0.002	-0.012	20.805	-0.055	-0.055	0.000	0.000	0.000	0.000
219	B	224	PRO	0	0.023	0.006	20.134	0.069	0.069	0.000	0.000	0.000	0.000
220	B	225	GLY	0	0.008	0.008	21.405	-0.044	-0.044	0.000	0.000	0.000	0.000
221	B	226	THR	0	-0.033	-0.046	22.506	0.050	0.050	0.000	0.000	0.000	0.000
222	B	227	ASP	-1	-0.855	-0.930	24.566	0.472	0.472	0.000	0.000	0.000	0.000
223	B	228	HIS	0	-0.004	-0.015	22.073	0.047	0.047	0.000	0.000	0.000	0.000
224	B	229	ILE	0	-0.034	-0.005	24.910	-0.009	-0.009	0.000	0.000	0.000	0.000
225	B	230	ASP	-1	-0.846	-0.918	26.868	0.411	0.411	0.000	0.000	0.000	0.000
226	B	231	GLN	0	0.028	0.025	22.012	0.000	0.000	0.000	0.000	0.000	0.000
227	B	232	LEU	0	0.025	0.018	25.582	-0.003	-0.003	0.000	0.000	0.000	0.000
228	B	233	LYS	1	0.949	0.979	27.062	-0.364	-0.364	0.000	0.000	0.000	0.000
229	B	234	LEU	0	-0.016	-0.006	24.847	-0.026	-0.026	0.000	0.000	0.000	0.000
230	B	235	ILE	0	0.018	0.014	22.863	-0.014	-0.014	0.000	0.000	0.000	0.000
231	B	236	LEU	0	0.002	-0.009	27.325	-0.024	-0.024	0.000	0.000	0.000	0.000
232	B	237	ARG	1	0.915	0.976	29.954	-0.313	-0.313	0.000	0.000	0.000	0.000
233	B	238	LEU	0	-0.002	0.005	26.418	-0.022	-0.022	0.000	0.000	0.000	0.000
234	B	239	VAL	0	-0.002	-0.014	26.594	-0.020	-0.020	0.000	0.000	0.000	0.000
235	B	240	GLY	0	0.007	0.017	30.062	-0.018	-0.018	0.000	0.000	0.000	0.000
236	B	241	THR	0	-0.020	-0.018	31.444	0.021	0.021	0.000	0.000	0.000	0.000
237	B	242	PRO	0	-0.002	-0.006	30.121	-0.008	-0.008	0.000	0.000	0.000	0.000
238	B	243	GLY	0	0.053	0.043	32.418	-0.016	-0.016	0.000	0.000	0.000	0.000
239	B	244	ALA	0	0.008	-0.016	34.469	0.004	0.004	0.000	0.000	0.000	0.000
240	B	245	GLU	-1	-0.945	-0.982	33.121	0.217	0.217	0.000	0.000	0.000	0.000
241	B	246	LEU	0	0.038	0.023	27.563	-0.001	-0.001	0.000	0.000	0.000	0.000
242	B	247	LEU	0	0.028	-0.001	31.143	0.005	0.005	0.000	0.000	0.000	0.000
243	B	248	LYS	1	0.904	0.949	33.381	-0.172	-0.172	0.000	0.000	0.000	0.000
244	B	249	LYS	1	0.768	0.858	28.402	-0.276	-0.276	0.000	0.000	0.000	0.000
245	B	250	ILE	0	-0.036	0.012	28.642	0.011	0.011	0.000	0.000	0.000	0.000
246	B	251	SER	0	0.053	0.024	28.620	-0.016	-0.016	0.000	0.000	0.000	0.000
247	B	252	SER	0	0.010	0.003	27.758	-0.017	-0.017	0.000	0.000	0.000	0.000
248	B	253	GLU	-1	-0.828	-0.930	29.876	0.203	0.203	0.000	0.000	0.000	0.000
249	B	254	SER	0	0.003	-0.003	29.390	-0.003	-0.003	0.000	0.000	0.000	0.000
250	B	255	ALA	0	0.021	0.015	27.856	0.008	0.008	0.000	0.000	0.000	0.000
251	B	256	ARG	1	0.883	0.940	29.820	-0.220	-0.220	0.000	0.000	0.000	0.000
252	B	257	ASN	0	-0.030	-0.013	33.193	-0.013	-0.013	0.000	0.000	0.000	0.000
253	B	258	TYR	0	0.016	0.011	30.532	0.001	0.001	0.000	0.000	0.000	0.000
254	B	259	ILE	0	0.006	0.003	29.904	-0.001	-0.001	0.000	0.000	0.000	0.000
255	B	260	GLN	0	-0.030	-0.015	33.522	-0.003	-0.003	0.000	0.000	0.000	0.000
256	B	261	SER	0	-0.093	-0.036	35.111	-0.010	-0.010	0.000	0.000	0.000	0.000
257	B	262	LEU	0	-0.044	-0.018	31.801	0.003	0.003	0.000	0.000	0.000	0.000
258	B	263	THR	0	-0.014	-0.013	36.347	-0.010	-0.010	0.000	0.000	0.000	0.000
259	B	264	GLN	0	0.017	0.011	36.961	0.023	0.023	0.000	0.000	0.000	0.000
260	B	265	MET	0	0.010	0.002	34.813	-0.014	-0.014	0.000	0.000	0.000	0.000
261	B	266	PRO	0	-0.010	0.005	36.124	0.003	0.003	0.000	0.000	0.000	0.000
262	B	267	LYS	1	0.828	0.878	31.023	-0.277	-0.277	0.000	0.000	0.000	0.000
263	B	268	MET	0	-0.051	-0.014	32.097	-0.017	-0.017	0.000	0.000	0.000	0.000
264	B	269	ASN	0	-0.007	0.007	32.993	0.020	0.020	0.000	0.000	0.000	0.000
265	B	270	PHE	0	0.080	0.020	26.740	-0.005	-0.005	0.000	0.000	0.000	0.000
266	B	271	ALA	0	0.023	0.021	29.661	0.003	0.003	0.000	0.000	0.000	0.000
267	B	272	ASN	0	-0.055	-0.034	31.819	-0.018	-0.018	0.000	0.000	0.000	0.000
268	B	273	VAL	0	-0.055	-0.018	26.653	-0.005	-0.005	0.000	0.000	0.000	0.000
269	B	274	PHE	0	-0.025	-0.008	23.213	0.004	0.004	0.000	0.000	0.000	0.000
270	B	275	ILE	0	0.027	0.006	27.186	-0.014	-0.014	0.000	0.000	0.000	0.000
271	B	276	GLY	0	-0.039	-0.022	28.020	-0.002	-0.002	0.000	0.000	0.000	0.000
272	B	277	ALA	0	-0.019	0.004	25.603	-0.009	-0.009	0.000	0.000	0.000	0.000
273	B	278	ASN	0	0.029	0.005	25.983	-0.011	-0.011	0.000	0.000	0.000	0.000
274	B	279	PRO	0	0.029	-0.001	27.724	0.022	0.022	0.000	0.000	0.000	0.000
275	B	280	LEU	0	0.005	0.004	27.855	0.014	0.014	0.000	0.000	0.000	0.000
276	B	281	ALA	0	0.052	0.031	23.697	0.024	0.024	0.000	0.000	0.000	0.000
277	B	282	VAL	0	-0.015	-0.015	25.255	0.034	0.034	0.000	0.000	0.000	0.000
278	B	283	ASP	-1	-0.822	-0.889	27.565	0.277	0.277	0.000	0.000	0.000	0.000
279	B	284	LEU	0	0.017	0.011	21.957	0.013	0.013	0.000	0.000	0.000	0.000
280	B	285	LEU	0	0.016	-0.011	21.368	0.035	0.035	0.000	0.000	0.000	0.000
281	B	286	GLU	-1	-0.826	-0.888	24.995	0.314	0.314	0.000	0.000	0.000	0.000
282	B	287	LYS	1	0.840	0.913	25.258	-0.274	-0.274	0.000	0.000	0.000	0.000
283	B	288	MET	0	-0.002	0.015	20.481	0.032	0.032	0.000	0.000	0.000	0.000
284	B	289	LEU	0	-0.066	-0.023	21.686	0.043	0.043	0.000	0.000	0.000	0.000
285	B	290	VAL	0	0.015	0.017	23.985	-0.037	-0.037	0.000	0.000	0.000	0.000
286	B	291	LEU	0	0.013	-0.009	24.130	0.037	0.037	0.000	0.000	0.000	0.000
287	B	292	ASP	-1	-0.818	-0.900	24.846	0.323	0.323	0.000	0.000	0.000	0.000
288	B	293	SER	0	0.090	0.030	20.891	-0.002	-0.002	0.000	0.000	0.000	0.000
289	B	294	ASP	-1	-0.862	-0.900	22.463	0.299	0.299	0.000	0.000	0.000	0.000
290	B	295	LYS	1	0.818	0.905	25.005	-0.259	-0.259	0.000	0.000	0.000	0.000
291	B	296	ARG	1	0.699	0.844	19.073	-0.593	-0.593	0.000	0.000	0.000	0.000
292	B	297	ILE	0	0.001	0.018	20.986	-0.012	-0.012	0.000	0.000	0.000	0.000
293	B	298	THR	0	0.068	0.011	18.703	0.058	0.058	0.000	0.000	0.000	0.000
294	B	299	ALA	0	0.069	0.024	15.012	-0.014	-0.014	0.000	0.000	0.000	0.000
295	B	300	ALA	0	0.020	0.001	17.131	-0.025	-0.025	0.000	0.000	0.000	0.000
296	B	301	GLN	0	-0.016	-0.007	19.409	-0.010	-0.010	0.000	0.000	0.000	0.000
297	B	302	ALA	0	-0.011	-0.012	19.498	-0.028	-0.028	0.000	0.000	0.000	0.000
298	B	303	LEU	0	-0.014	-0.003	17.151	-0.014	-0.014	0.000	0.000	0.000	0.000
299	B	304	ALA	0	0.037	0.035	21.267	-0.033	-0.033	0.000	0.000	0.000	0.000
300	B	305	HIS	0	-0.109	-0.051	24.285	-0.026	-0.026	0.000	0.000	0.000	0.000
301	B	306	ALA	0	0.030	-0.001	26.185	-0.002	-0.002	0.000	0.000	0.000	0.000
302	B	307	TYR	0	-0.105	-0.083	20.829	-0.007	-0.007	0.000	0.000	0.000	0.000
303	B	308	PHE	0	0.014	0.001	19.778	0.014	0.014	0.000	0.000	0.000	0.000
304	B	309	ALA	0	-0.014	0.007	24.249	-0.012	-0.012	0.000	0.000	0.000	0.000
305	B	310	GLN	0	-0.038	-0.026	24.837	-0.019	-0.019	0.000	0.000	0.000	0.000
306	B	311	TYR	0	-0.067	-0.061	20.020	-0.011	-0.011	0.000	0.000	0.000	0.000
307	B	312	HIS	0	-0.104	-0.060	22.703	-0.021	-0.021	0.000	0.000	0.000	0.000
308	B	313	ASP	-1	-0.822	-0.908	23.176	0.051	0.051	0.000	0.000	0.000	0.000
309	B	314	PRO	0	-0.089	-0.037	22.955	0.015	0.015	0.000	0.000	0.000	0.000
310	B	315	ASP	-1	-0.967	-0.973	23.326	0.066	0.066	0.000	0.000	0.000	0.000
311	B	316	ASP	-1	-0.890	-0.945	20.081	0.059	0.059	0.000	0.000	0.000	0.000
312	B	317	GLU	-1	-0.795	-0.873	18.082	0.342	0.342	0.000	0.000	0.000	0.000
313	B	318	PRO	0	0.008	0.014	15.578	0.012	0.012	0.000	0.000	0.000	0.000
314	B	319	VAL	0	-0.037	-0.029	15.085	0.085	0.085	0.000	0.000	0.000	0.000
315	B	320	ALA	0	-0.018	-0.018	11.801	-0.040	-0.040	0.000	0.000	0.000	0.000
316	B	321	ASP	-1	-0.882	-0.927	13.841	-0.139	-0.139	0.000	0.000	0.000	0.000
317	B	322	PRO	0	-0.043	-0.036	14.354	0.001	0.001	0.000	0.000	0.000	0.000
318	B	323	TYR	0	0.014	0.012	7.268	-0.083	-0.083	0.000	0.000	0.000	0.000
319	B	324	ASP	-1	-0.868	-0.904	13.254	-0.220	-0.220	0.000	0.000	0.000	0.000
320	B	325	GLN	0	0.058	0.011	10.106	-0.142	-0.142	0.000	0.000	0.000	0.000
321	B	326	SER	0	-0.041	-0.042	12.499	0.017	0.017	0.000	0.000	0.000	0.000
322	B	327	PHE	0	-0.026	-0.017	8.462	0.040	0.040	0.000	0.000	0.000	0.000
323	B	328	GLU	-1	-0.680	-0.818	9.272	-0.312	-0.312	0.000	0.000	0.000	0.000
324	B	329	SER	0	-0.066	-0.012	13.477	0.052	0.052	0.000	0.000	0.000	0.000
325	B	330	ARG	1	0.922	0.970	16.309	0.269	0.269	0.000	0.000	0.000	0.000
326	B	331	ASP	-1	-0.894	-0.940	17.067	-0.007	-0.007	0.000	0.000	0.000	0.000
327	B	332	LEU	0	-0.036	-0.019	17.093	0.000	0.000	0.000	0.000	0.000	0.000
328	B	333	LEU	0	-0.003	-0.009	19.368	0.023	0.023	0.000	0.000	0.000	0.000
329	B	334	ILE	0	-0.027	-0.023	18.180	-0.035	-0.035	0.000	0.000	0.000	0.000
330	B	335	ASP	-1	-0.876	-0.944	18.213	-0.207	-0.207	0.000	0.000	0.000	0.000
331	B	336	GLU	-1	-0.869	-0.922	19.603	-0.190	-0.190	0.000	0.000	0.000	0.000
332	B	337	TRP	0	-0.020	-0.015	13.658	-0.080	-0.080	0.000	0.000	0.000	0.000
333	B	338	LYS	1	0.918	0.978	14.575	0.129	0.129	0.000	0.000	0.000	0.000
334	B	339	SER	0	0.048	0.013	16.099	-0.064	-0.064	0.000	0.000	0.000	0.000
335	B	340	LEU	0	-0.015	0.007	14.654	-0.037	-0.037	0.000	0.000	0.000	0.000
336	B	341	THR	0	-0.035	-0.040	10.555	-0.121	-0.121	0.000	0.000	0.000	0.000
337	B	342	TYR	0	0.021	-0.001	12.932	-0.105	-0.105	0.000	0.000	0.000	0.000
338	B	343	ASP	-1	-0.869	-0.932	15.596	-0.493	-0.493	0.000	0.000	0.000	0.000
339	B	344	GLU	-1	-0.924	-0.956	11.043	-0.848	-0.848	0.000	0.000	0.000	0.000
340	B	345	VAL	0	-0.020	-0.002	10.513	-0.097	-0.097	0.000	0.000	0.000	0.000
341	B	346	ILE	0	-0.039	-0.015	12.712	-0.002	-0.002	0.000	0.000	0.000	0.000
342	B	347	SER	0	-0.044	-0.020	15.311	0.008	0.008	0.000	0.000	0.000	0.000
343	B	348	PHE	0	-0.039	-0.008	10.419	-0.007	-0.007	0.000	0.000	0.000	0.000
344	B	349	VAL	0	-0.013	-0.004	13.855	0.053	0.053	0.000	0.000	0.000	0.000
345	B	350	PRO	0	-0.089	-0.044	12.786	-0.034	-0.034	0.000	0.000	0.000	0.000
346	B	351	PRO	-1	-0.931	-0.952	11.247	-0.748	-0.748	0.000	0.000	0.000	0.000

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