FMO DATABASE

FMODB ID: P5KZP

Calculation Name: 4KIP-B-Xray12

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: 2-(2-chlorophenyl)-n-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-1,3-thiazole-5-carboxamide

ligand 3-letter code: 1R9

PDB ID: 4KIP

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	-5751967.763726
FMO2-HF: Nuclear repulsion	5611037.094267
FMO2-HF: Total energy	-140930.669459
FMO2-MP2: Total energy	-141339.742978

3D Structure

Snapshot

Ligand structure

1R9

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.
-115.032	-72.753	73.132	-31.218	-84.192	0.027

Interactive mode: IFIE and PIEDA for fragment #347(B:401:1R9)

Summations of interaction energy for fragment #347(B:401:1R9)

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.
-115.032	-72.753	73.132	-31.218	-84.192	-0.027

Interaction energy analysis for fragmet #347(B:401:1R9)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.027 / q_NPA : 0.001

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	0.868	0.909	16.058	0.538	0.538	0.000	0.000	0.000	0.000
2	B	7	THR	0	0.094	0.057	18.928	-0.007	-0.007	0.000	0.000	0.000	0.000
3	B	8	PHE	0	0.027	0.017	12.918	-0.031	-0.031	0.000	0.000	0.000	0.000
4	B	9	TYR	0	-0.042	-0.020	14.395	0.082	0.082	0.000	0.000	0.000	0.000
5	B	10	ARG	1	0.973	0.994	15.946	0.045	0.045	0.000	0.000	0.000	0.000
6	B	11	GLN	0	0.005	-0.005	14.572	0.051	0.051	0.000	0.000	0.000	0.000
7	B	12	GLU	-1	-0.912	-0.961	16.047	0.149	0.149	0.000	0.000	0.000	0.000
8	B	13	LEU	0	0.036	0.037	11.849	-0.011	-0.011	0.000	0.000	0.000	0.000
9	B	14	ASN	0	-0.003	-0.012	13.252	0.184	0.184	0.000	0.000	0.000	0.000
10	B	15	LYS	1	0.886	0.961	16.324	-0.071	-0.071	0.000	0.000	0.000	0.000
11	B	16	THR	0	-0.037	-0.025	13.745	-0.032	-0.032	0.000	0.000	0.000	0.000
12	B	17	ILE	0	0.012	-0.004	15.779	-0.030	-0.030	0.000	0.000	0.000	0.000
13	B	18	TRP	0	0.035	0.007	6.543	-0.135	-0.135	0.000	0.000	0.000	0.000
14	B	19	GLU	-1	-0.908	-0.956	12.886	-0.267	-0.267	0.000	0.000	0.000	0.000
15	B	20	VAL	0	0.021	0.010	9.618	-0.109	-0.109	0.000	0.000	0.000	0.000
16	B	21	PRO	0	-0.014	-0.005	11.609	0.084	0.084	0.000	0.000	0.000	0.000
17	B	22	GLU	-1	-0.929	-0.967	14.457	-0.365	-0.365	0.000	0.000	0.000	0.000
18	B	23	ARG	1	0.771	0.864	12.612	0.985	0.985	0.000	0.000	0.000	0.000
19	B	24	TYR	0	-0.003	-0.016	9.466	0.000	0.000	0.000	0.000	0.000	0.000
20	B	25	GLN	0	0.034	0.019	12.256	0.102	0.102	0.000	0.000	0.000	0.000
21	B	26	ASN	0	-0.032	-0.028	12.299	-0.009	-0.009	0.000	0.000	0.000	0.000
22	B	27	LEU	0	-0.007	0.005	9.612	-0.058	-0.058	0.000	0.000	0.000	0.000
23	B	28	SER	0	-0.001	0.005	7.992	0.101	0.101	0.000	0.000	0.000	0.000
24	B	29	PRO	0	0.025	0.001	7.019	-0.011	-0.011	0.000	0.000	0.000	0.000
25	B	30	VAL	0	-0.042	-0.003	2.373	-0.639	-2.423	7.074	-0.940	-4.350	0.007
26	B	31	GLY	0	-0.034	-0.002	5.242	-0.507	-0.381	-0.001	-0.008	-0.116	0.000
27	B	32	SER	0	0.033	-0.005	5.891	-1.338	-1.260	-0.001	-0.009	-0.070	0.000
28	B	33	GLY	0	0.043	0.032	3.924	1.348	2.063	0.003	-0.092	-0.626	0.000
29	B	34	ALA	0	-0.023	-0.013	4.580	-4.260	-4.056	0.000	-0.015	-0.188	0.000
30	B	35	TYR	0	0.032	-0.004	5.637	-1.157	-1.157	0.000	0.000	0.000	0.000
31	B	36	GLY	0	0.026	0.002	6.944	-1.082	-1.082	0.000	0.000	0.000	0.000
32	B	37	SER	0	-0.047	0.005	7.666	1.073	1.073	0.000	0.000	0.000	0.000
33	B	38	VAL	0	0.046	0.014	2.724	-5.114	-1.893	1.521	-1.118	-3.624	0.011
34	B	39	CYS	0	-0.032	-0.011	4.959	-0.818	-0.818	0.000	0.000	0.000	0.000
35	B	40	ALA	0	0.010	0.027	4.113	-0.384	-0.298	0.000	-0.023	-0.062	0.000
36	B	41	ALA	0	-0.004	-0.008	5.641	-0.018	-0.018	0.000	0.000	0.000	0.000
37	B	42	PHE	0	-0.021	-0.012	8.891	-0.058	-0.058	0.000	0.000	0.000	0.000
38	B	43	ASP	-1	-0.739	-0.853	10.416	-0.889	-0.889	0.000	0.000	0.000	0.000
39	B	44	THR	0	-0.020	-0.011	12.278	0.083	0.083	0.000	0.000	0.000	0.000
40	B	45	LYS	1	0.846	0.928	14.759	0.562	0.562	0.000	0.000	0.000	0.000
41	B	46	THR	0	0.018	-0.006	12.890	0.047	0.047	0.000	0.000	0.000	0.000
42	B	47	GLY	0	-0.007	0.018	15.229	0.054	0.054	0.000	0.000	0.000	0.000
43	B	48	LEU	0	0.049	0.027	10.579	0.042	0.042	0.000	0.000	0.000	0.000
44	B	49	ARG	1	0.905	0.958	5.490	1.062	1.062	0.000	0.000	0.000	0.000
45	B	50	VAL	0	0.015	0.001	6.217	0.187	0.187	0.000	0.000	0.000	0.000
46	B	51	ALA	0	0.001	0.003	2.763	-1.081	0.696	1.669	-1.122	-2.323	0.007
47	B	52	VAL	0	-0.013	-0.016	2.900	-4.417	-2.797	0.430	-0.797	-1.253	-0.008
48	B	53	LYS	1	0.842	0.924	2.322	-8.742	-5.339	5.547	-2.475	-6.475	0.021
49	B	54	LYS	1	0.877	0.964	3.545	-1.365	-1.331	0.015	0.142	-0.190	0.000
50	B	55	LEU	0	0.018	0.003	4.994	0.932	0.932	0.000	0.000	0.000	0.000
51	B	56	SER	0	-0.011	-0.012	7.875	-0.083	-0.083	0.000	0.000	0.000	0.000
52	B	57	ARG	1	0.890	0.934	11.250	-0.444	-0.444	0.000	0.000	0.000	0.000
53	B	58	PRO	0	0.044	0.044	10.699	0.049	0.049	0.000	0.000	0.000	0.000
54	B	59	PHE	0	0.056	0.015	12.512	-0.023	-0.023	0.000	0.000	0.000	0.000
55	B	60	GLN	0	0.032	0.015	15.582	0.094	0.094	0.000	0.000	0.000	0.000
56	B	61	SER	0	0.018	0.013	15.468	0.022	0.022	0.000	0.000	0.000	0.000
57	B	62	ILE	0	0.067	0.030	15.685	-0.061	-0.061	0.000	0.000	0.000	0.000
58	B	63	ILE	0	0.013	0.003	12.515	-0.067	-0.067	0.000	0.000	0.000	0.000
59	B	64	HIS	0	-0.092	-0.055	11.327	0.062	0.062	0.000	0.000	0.000	0.000
60	B	65	ALA	0	0.037	0.040	10.730	-0.200	-0.200	0.000	0.000	0.000	0.000
61	B	66	LYS	1	0.867	0.965	11.435	0.130	0.130	0.000	0.000	0.000	0.000
62	B	67	ARG	1	0.782	0.894	6.580	-0.408	-0.408	0.000	0.000	0.000	0.000
63	B	68	THR	0	-0.014	-0.024	6.393	-0.539	-0.539	0.000	0.000	0.000	0.000
64	B	69	TYR	0	0.008	0.005	7.290	-0.475	-0.475	0.000	0.000	0.000	0.000
65	B	70	ARG	1	0.833	0.912	5.477	0.508	0.508	0.000	0.000	0.000	0.000
66	B	71	GLU	-1	-0.799	-0.914	1.912	-19.918	-16.983	7.442	-3.984	-6.393	-0.055
67	B	72	LEU	0	-0.012	-0.005	3.531	-0.823	-0.511	0.009	-0.013	-0.308	-0.001
68	B	73	ARG	1	0.913	0.957	6.227	1.077	1.077	0.000	0.000	0.000	0.000
69	B	74	LEU	0	-0.039	0.001	2.860	-0.790	0.245	0.317	-0.245	-1.108	0.000
70	B	75	LEU	0	-0.008	-0.020	1.998	-2.382	-0.473	4.254	-1.285	-4.878	0.005
71	B	76	LYS	1	0.831	0.932	4.189	1.476	1.592	0.002	-0.044	-0.073	0.000
72	B	77	HIS	0	-0.053	-0.024	7.124	0.144	0.144	0.000	0.000	0.000	0.000
73	B	78	MET	0	-0.095	-0.023	4.307	0.142	0.291	-0.001	-0.013	-0.136	0.000
74	B	79	LYS	1	0.950	0.968	7.568	0.426	0.426	0.000	0.000	0.000	0.000
75	B	80	HIS	0	0.098	0.036	10.120	0.171	0.171	0.000	0.000	0.000	0.000
76	B	81	GLU	-1	-0.873	-0.931	11.036	0.596	0.596	0.000	0.000	0.000	0.000
77	B	82	ASN	0	0.015	0.022	11.479	-0.033	-0.033	0.000	0.000	0.000	0.000
78	B	83	VAL	0	-0.007	0.000	5.795	0.710	0.710	0.000	0.000	0.000	0.000
79	B	84	ILE	0	-0.082	-0.017	2.445	-3.895	-1.659	2.654	-1.199	-3.691	0.014
80	B	85	GLY	0	0.065	0.034	5.338	-0.303	-0.303	0.000	0.000	0.000	0.000
81	B	86	LEU	0	-0.060	-0.028	5.047	-0.884	-0.884	0.000	0.000	0.000	0.000
82	B	87	LEU	0	-0.023	-0.008	6.583	0.329	0.329	0.000	0.000	0.000	0.000
83	B	88	ASP	-1	-0.834	-0.927	7.229	-1.059	-1.059	0.000	0.000	0.000	0.000
84	B	89	VAL	0	-0.001	0.012	6.907	-0.660	-0.660	0.000	0.000	0.000	0.000
85	B	90	PHE	0	-0.014	0.003	7.951	0.392	0.392	0.000	0.000	0.000	0.000
86	B	91	THR	0	0.004	-0.032	10.297	-0.056	-0.056	0.000	0.000	0.000	0.000
87	B	92	PRO	0	-0.017	0.002	12.989	0.013	0.013	0.000	0.000	0.000	0.000
88	B	93	ALA	0	-0.039	0.006	15.752	0.062	0.062	0.000	0.000	0.000	0.000
89	B	94	ARG	1	0.945	0.967	18.004	0.303	0.303	0.000	0.000	0.000	0.000
90	B	95	SER	0	0.009	0.006	20.838	-0.004	-0.004	0.000	0.000	0.000	0.000
91	B	96	LEU	0	0.062	0.026	19.481	-0.028	-0.028	0.000	0.000	0.000	0.000
92	B	97	GLU	-1	-0.958	-0.998	20.445	-0.266	-0.266	0.000	0.000	0.000	0.000
93	B	98	GLU	-1	-0.943	-0.961	20.411	-0.276	-0.276	0.000	0.000	0.000	0.000
94	B	99	PHE	0	-0.058	-0.023	12.475	0.005	0.005	0.000	0.000	0.000	0.000
95	B	100	ASN	0	-0.052	-0.045	15.968	0.043	0.043	0.000	0.000	0.000	0.000
96	B	101	ASP	-1	-0.852	-0.923	12.471	-0.163	-0.163	0.000	0.000	0.000	0.000
97	B	102	VAL	0	-0.011	-0.008	7.614	-0.073	-0.073	0.000	0.000	0.000	0.000
98	B	103	TYR	0	0.003	0.000	6.508	0.317	0.317	0.000	0.000	0.000	0.000
99	B	104	LEU	0	0.017	0.008	2.292	-1.554	-0.263	1.076	-0.471	-1.897	-0.002
100	B	105	VAL	0	0.011	0.005	2.683	-3.224	-1.477	0.643	-0.926	-1.464	-0.013
101	B	106	THR	0	0.020	0.015	1.953	-10.477	-6.521	5.620	-3.092	-6.486	-0.029
102	B	107	HIS	0	0.110	0.036	3.923	0.252	0.648	-0.001	0.000	-0.394	0.000
103	B	108	LEU	0	-0.067	-0.031	2.287	-6.686	-3.675	2.783	-1.806	-3.987	0.001
104	B	109	MET	0	-0.005	0.003	2.325	-10.871	-7.089	4.232	-2.084	-5.931	0.024
105	B	110	GLY	0	0.019	0.010	3.264	-2.981	-1.244	1.429	-0.864	-2.302	-0.005
106	B	111	ALA	0	-0.030	-0.019	2.209	-5.861	-4.406	2.502	-1.670	-2.287	-0.008
107	B	112	ASP	-1	-0.827	-0.910	2.968	0.281	1.523	0.827	0.378	-2.448	-0.010
108	B	113	LEU	0	-0.014	-0.030	4.087	-0.575	-0.398	0.008	-0.026	-0.159	0.000
109	B	114	ASN	0	-0.016	0.009	6.745	0.345	0.345	0.000	0.000	0.000	0.000
110	B	115	ASN	0	-0.061	-0.030	5.924	0.212	0.212	0.000	0.000	0.000	0.000
111	B	116	ILE	0	0.055	0.034	6.667	0.140	0.140	0.000	0.000	0.000	0.000
112	B	117	VAL	0	0.071	0.025	9.967	0.160	0.160	0.000	0.000	0.000	0.000
113	B	118	LYS	1	0.892	0.944	11.917	0.338	0.338	0.000	0.000	0.000	0.000
114	B	119	CYS	0	-0.069	-0.028	13.559	-0.063	-0.063	0.000	0.000	0.000	0.000
115	B	120	GLN	0	-0.063	-0.031	13.569	-0.100	-0.100	0.000	0.000	0.000	0.000
116	B	121	LYS	1	0.896	0.949	17.513	-0.152	-0.152	0.000	0.000	0.000	0.000
117	B	122	LEU	0	0.021	0.033	13.928	-0.060	-0.060	0.000	0.000	0.000	0.000
118	B	123	THR	0	-0.004	-0.008	18.277	0.025	0.025	0.000	0.000	0.000	0.000
119	B	124	ASP	-1	-0.791	-0.931	19.939	0.315	0.315	0.000	0.000	0.000	0.000
120	B	125	ASP	-1	-0.854	-0.931	21.741	0.259	0.259	0.000	0.000	0.000	0.000
121	B	126	HIS	0	0.036	0.025	12.909	0.081	0.081	0.000	0.000	0.000	0.000
122	B	127	VAL	0	-0.024	-0.023	16.738	0.077	0.077	0.000	0.000	0.000	0.000
123	B	128	GLN	0	-0.011	-0.004	17.774	0.091	0.091	0.000	0.000	0.000	0.000
124	B	129	PHE	0	0.064	0.047	15.106	0.087	0.087	0.000	0.000	0.000	0.000
125	B	130	LEU	0	-0.019	0.001	11.495	0.125	0.125	0.000	0.000	0.000	0.000
126	B	131	ILE	0	-0.002	-0.024	14.363	0.206	0.206	0.000	0.000	0.000	0.000
127	B	132	TYR	0	-0.028	-0.014	16.579	0.114	0.114	0.000	0.000	0.000	0.000
128	B	133	GLN	0	0.042	0.011	13.588	0.095	0.095	0.000	0.000	0.000	0.000
129	B	134	ILE	0	-0.055	-0.020	11.863	0.203	0.203	0.000	0.000	0.000	0.000
130	B	135	LEU	0	-0.009	-0.008	13.188	0.098	0.098	0.000	0.000	0.000	0.000
131	B	136	ARG	1	0.870	0.925	15.071	-0.631	-0.631	0.000	0.000	0.000	0.000
132	B	137	GLY	0	0.008	-0.003	11.244	-0.079	-0.079	0.000	0.000	0.000	0.000
133	B	138	LEU	0	-0.063	-0.045	10.160	-0.043	-0.043	0.000	0.000	0.000	0.000
134	B	139	LYS	1	0.916	0.969	11.716	-0.560	-0.560	0.000	0.000	0.000	0.000
135	B	140	TYR	0	0.056	0.043	8.458	-0.131	-0.131	0.000	0.000	0.000	0.000
136	B	141	ILE	0	-0.014	-0.006	6.461	-0.157	-0.157	0.000	0.000	0.000	0.000
137	B	142	HIS	0	-0.060	-0.037	9.216	-0.268	-0.268	0.000	0.000	0.000	0.000
138	B	143	SER	0	-0.039	-0.003	12.330	-0.095	-0.095	0.000	0.000	0.000	0.000
139	B	144	ALA	0	0.027	0.026	9.886	-0.060	-0.060	0.000	0.000	0.000	0.000
140	B	145	ASP	-1	-0.943	-0.972	11.749	-0.045	-0.045	0.000	0.000	0.000	0.000
141	B	146	ILE	0	-0.080	-0.031	5.905	-0.126	-0.126	0.000	0.000	0.000	0.000
142	B	147	ILE	0	0.011	-0.006	9.064	0.178	0.178	0.000	0.000	0.000	0.000
143	B	148	HIS	0	-0.042	-0.028	6.030	-1.663	-1.663	0.000	0.000	0.000	0.000
144	B	149	ARG	1	0.801	0.900	8.076	-0.824	-0.824	0.000	0.000	0.000	0.000
145	B	150	ASP	-1	-0.908	-0.943	9.057	2.658	2.658	0.000	0.000	0.000	0.000
146	B	151	LEU	0	0.018	0.030	9.012	0.630	0.630	0.000	0.000	0.000	0.000
147	B	152	LYS	1	0.874	0.910	10.090	-4.038	-4.038	0.000	0.000	0.000	0.000
148	B	153	PRO	0	0.038	0.015	9.327	0.645	0.645	0.000	0.000	0.000	0.000
149	B	154	SER	0	-0.012	-0.010	6.468	-0.243	-0.243	0.000	0.000	0.000	0.000
150	B	155	ASN	0	-0.023	-0.013	5.017	-0.146	0.209	0.000	-0.013	-0.341	0.000
151	B	156	LEU	0	-0.005	0.017	6.191	0.875	0.875	0.000	0.000	0.000	0.000
152	B	157	ALA	0	0.020	0.000	3.337	-1.423	-0.846	0.346	-0.164	-0.759	0.001
153	B	158	VAL	0	0.013	-0.003	4.658	-0.340	-0.139	0.002	-0.001	-0.201	0.000
154	B	159	ASN	0	-0.021	0.002	6.153	-0.648	-0.648	0.000	0.000	0.000	0.000
155	B	160	GLU	-1	-0.965	-0.991	8.555	-0.650	-0.650	0.000	0.000	0.000	0.000
156	B	161	ASP	-1	-0.889	-0.941	10.884	-0.074	-0.074	0.000	0.000	0.000	0.000
157	B	162	CYS	0	-0.085	-0.038	10.914	0.039	0.039	0.000	0.000	0.000	0.000
158	B	163	GLU	-1	-0.848	-0.929	11.914	0.547	0.547	0.000	0.000	0.000	0.000
159	B	164	LEU	0	-0.082	-0.046	8.960	0.244	0.244	0.000	0.000	0.000	0.000
160	B	165	LYS	1	0.837	0.893	6.682	-1.459	-1.459	0.000	0.000	0.000	0.000
161	B	166	ILE	0	-0.012	0.012	6.153	0.722	0.722	0.000	0.000	0.000	0.000
162	B	167	LEU	0	0.014	-0.005	2.234	-3.945	0.378	3.244	-1.702	-5.866	0.009
163	B	168	ASP	-1	-0.874	-0.957	1.805	3.619	0.045	13.018	-4.333	-5.110	0.030
164	B	169	PHE	0	0.010	0.006	2.615	-8.553	-7.392	3.004	0.421	-4.586	-0.013
165	B	170	GLY	0	0.050	0.011	2.483	-6.253	-4.673	1.068	-1.009	-1.639	-0.015
166	B	171	LEU	0	-0.020	-0.007	2.247	-1.028	-0.368	2.398	-0.613	-2.445	0.002
167	B	172	ALA	0	0.027	-0.002	5.022	0.060	0.090	-0.001	-0.003	-0.026	0.000
168	B	173	ARG	1	0.838	0.937	7.458	0.176	0.176	0.000	0.000	0.000	0.000
169	B	174	HIS	0	-0.034	-0.012	8.991	-0.114	-0.114	0.000	0.000	0.000	0.000
170	B	175	THR	0	-0.012	-0.003	10.302	-0.144	-0.144	0.000	0.000	0.000	0.000
171	B	176	ASP	-1	-0.808	-0.896	12.142	0.550	0.550	0.000	0.000	0.000	0.000
172	B	177	ASP	-1	-0.815	-0.887	15.129	0.788	0.788	0.000	0.000	0.000	0.000
173	B	178	GLU	-1	-0.801	-0.880	15.047	1.260	1.260	0.000	0.000	0.000	0.000
174	B	179	MET	0	-0.032	-0.008	16.756	-0.018	-0.018	0.000	0.000	0.000	0.000
175	B	180	THR	0	0.014	-0.004	18.178	0.042	0.042	0.000	0.000	0.000	0.000
176	B	181	GLY	0	-0.018	-0.003	20.985	-0.070	-0.070	0.000	0.000	0.000	0.000
177	B	182	TYR	0	-0.038	-0.037	22.799	-0.080	-0.080	0.000	0.000	0.000	0.000
178	B	183	VAL	0	0.216	0.054	20.589	0.137	0.137	0.000	0.000	0.000	0.000
179	B	184	ALA	0	-0.175	0.033	17.241	-0.030	-0.030	0.000	0.000	0.000	0.000
180	B	185	THR	0	-0.100	-0.123	15.001	0.045	0.045	0.000	0.000	0.000	0.000
181	B	186	ARG	1	0.805	0.863	16.181	-0.770	-0.770	0.000	0.000	0.000	0.000
182	B	187	TRP	0	-0.036	-0.013	15.980	-0.064	-0.064	0.000	0.000	0.000	0.000
183	B	188	TYR	0	-0.021	-0.040	14.289	-0.002	-0.002	0.000	0.000	0.000	0.000
184	B	189	ARG	1	0.889	0.951	13.808	-1.124	-1.124	0.000	0.000	0.000	0.000
185	B	190	ALA	0	0.043	0.021	17.445	-0.090	-0.090	0.000	0.000	0.000	0.000
186	B	191	PRO	0	0.014	0.012	19.395	-0.019	-0.019	0.000	0.000	0.000	0.000
187	B	192	GLU	-1	-0.755	-0.891	20.278	0.564	0.564	0.000	0.000	0.000	0.000
188	B	193	ILE	0	-0.044	-0.019	15.910	-0.034	-0.034	0.000	0.000	0.000	0.000
189	B	194	MET	0	-0.035	-0.001	19.774	0.029	0.029	0.000	0.000	0.000	0.000
190	B	195	LEU	0	-0.071	-0.040	22.150	-0.039	-0.039	0.000	0.000	0.000	0.000
191	B	196	ASN	0	-0.082	-0.025	21.968	-0.060	-0.060	0.000	0.000	0.000	0.000
192	B	197	TRP	0	0.004	-0.009	22.688	-0.039	-0.039	0.000	0.000	0.000	0.000
193	B	198	MET	0	-0.005	-0.011	23.322	-0.011	-0.011	0.000	0.000	0.000	0.000
194	B	199	HIS	0	0.004	0.026	20.042	0.027	0.027	0.000	0.000	0.000	0.000
195	B	200	TYR	0	-0.038	-0.033	14.167	0.005	0.005	0.000	0.000	0.000	0.000
196	B	201	ASN	0	0.065	0.033	17.717	0.017	0.017	0.000	0.000	0.000	0.000
197	B	202	GLN	0	0.062	0.007	13.803	0.073	0.073	0.000	0.000	0.000	0.000
198	B	203	THR	0	-0.049	-0.019	15.094	0.110	0.110	0.000	0.000	0.000	0.000
199	B	204	VAL	0	-0.028	-0.014	14.129	0.021	0.021	0.000	0.000	0.000	0.000
200	B	205	ASP	-1	-0.700	-0.862	11.324	1.486	1.486	0.000	0.000	0.000	0.000
201	B	206	ILE	0	-0.029	0.000	14.343	0.103	0.103	0.000	0.000	0.000	0.000
202	B	207	TRP	0	0.022	0.023	17.559	-0.064	-0.064	0.000	0.000	0.000	0.000
203	B	208	SER	0	0.006	0.006	14.271	-0.041	-0.041	0.000	0.000	0.000	0.000
204	B	209	VAL	0	0.011	0.007	14.809	0.018	0.018	0.000	0.000	0.000	0.000
205	B	210	GLY	0	0.036	0.016	16.959	-0.073	-0.073	0.000	0.000	0.000	0.000
206	B	211	CYS	0	-0.076	-0.049	18.024	-0.083	-0.083	0.000	0.000	0.000	0.000
207	B	212	ILE	0	-0.002	0.005	12.757	-0.065	-0.065	0.000	0.000	0.000	0.000
208	B	213	MET	0	0.012	0.018	15.963	-0.096	-0.096	0.000	0.000	0.000	0.000
209	B	214	ALA	0	0.012	0.006	18.372	-0.089	-0.089	0.000	0.000	0.000	0.000
210	B	215	GLU	-1	-0.836	-0.887	14.109	0.755	0.755	0.000	0.000	0.000	0.000
211	B	216	LEU	0	-0.027	-0.003	13.535	-0.099	-0.099	0.000	0.000	0.000	0.000
212	B	217	LEU	0	0.006	0.016	17.025	-0.088	-0.088	0.000	0.000	0.000	0.000
213	B	218	THR	0	-0.038	-0.050	20.777	-0.063	-0.063	0.000	0.000	0.000	0.000
214	B	219	GLY	0	0.000	0.005	17.910	-0.056	-0.056	0.000	0.000	0.000	0.000
215	B	220	ARG	1	0.828	0.903	18.113	-0.239	-0.239	0.000	0.000	0.000	0.000
216	B	221	THR	0	0.045	0.039	16.895	-0.018	-0.018	0.000	0.000	0.000	0.000
217	B	222	LEU	0	0.012	0.014	19.253	-0.050	-0.050	0.000	0.000	0.000	0.000
218	B	223	PHE	0	0.002	-0.013	21.438	-0.057	-0.057	0.000	0.000	0.000	0.000
219	B	224	PRO	0	0.033	0.014	20.390	0.067	0.067	0.000	0.000	0.000	0.000
220	B	225	GLY	0	-0.020	-0.009	21.850	-0.053	-0.053	0.000	0.000	0.000	0.000
221	B	226	THR	0	0.052	0.033	22.731	0.057	0.057	0.000	0.000	0.000	0.000
222	B	227	ASP	-1	-0.842	-0.926	24.421	0.468	0.468	0.000	0.000	0.000	0.000
223	B	228	HIS	0	0.030	-0.004	24.032	0.046	0.046	0.000	0.000	0.000	0.000
224	B	229	ILE	0	-0.037	-0.018	25.899	-0.011	-0.011	0.000	0.000	0.000	0.000
225	B	230	ASP	-1	-0.888	-0.946	27.430	0.386	0.386	0.000	0.000	0.000	0.000
226	B	231	GLN	0	-0.010	-0.008	21.768	-0.012	-0.012	0.000	0.000	0.000	0.000
227	B	232	LEU	0	0.065	0.034	25.774	-0.001	-0.001	0.000	0.000	0.000	0.000
228	B	233	LYS	1	0.907	0.953	27.236	-0.342	-0.342	0.000	0.000	0.000	0.000
229	B	234	LEU	0	-0.091	-0.040	25.662	-0.031	-0.031	0.000	0.000	0.000	0.000
230	B	235	ILE	0	0.040	0.041	22.921	-0.016	-0.016	0.000	0.000	0.000	0.000
231	B	236	LEU	0	0.037	0.000	27.237	-0.022	-0.022	0.000	0.000	0.000	0.000
232	B	237	ARG	1	0.913	0.956	30.251	-0.354	-0.354	0.000	0.000	0.000	0.000
233	B	238	LEU	0	0.000	0.005	27.887	-0.023	-0.023	0.000	0.000	0.000	0.000
234	B	239	VAL	0	0.003	-0.004	26.678	-0.010	-0.010	0.000	0.000	0.000	0.000
235	B	240	GLY	0	-0.020	0.004	30.088	-0.017	-0.017	0.000	0.000	0.000	0.000
236	B	241	THR	0	0.014	-0.004	31.566	0.022	0.022	0.000	0.000	0.000	0.000
237	B	242	PRO	0	-0.017	-0.006	31.139	-0.006	-0.006	0.000	0.000	0.000	0.000
238	B	243	GLY	0	0.062	0.032	32.959	-0.014	-0.014	0.000	0.000	0.000	0.000
239	B	244	ALA	0	0.027	-0.007	35.580	0.000	0.000	0.000	0.000	0.000	0.000
240	B	245	GLU	-1	-0.943	-0.993	33.664	0.204	0.204	0.000	0.000	0.000	0.000
241	B	246	LEU	0	0.027	0.020	27.810	-0.004	-0.004	0.000	0.000	0.000	0.000
242	B	247	LEU	0	-0.012	0.009	31.587	0.004	0.004	0.000	0.000	0.000	0.000
243	B	248	LYS	1	0.879	0.964	34.325	-0.186	-0.186	0.000	0.000	0.000	0.000
244	B	249	LYS	1	0.971	0.987	27.500	-0.224	-0.224	0.000	0.000	0.000	0.000
245	B	250	ILE	0	-0.003	0.005	27.942	-0.001	-0.001	0.000	0.000	0.000	0.000
246	B	251	SER	0	0.005	-0.001	30.533	-0.007	-0.007	0.000	0.000	0.000	0.000
247	B	252	SER	0	0.028	-0.006	28.961	-0.013	-0.013	0.000	0.000	0.000	0.000
248	B	253	GLU	-1	-0.873	-0.921	31.819	0.163	0.163	0.000	0.000	0.000	0.000
249	B	254	SER	0	-0.023	-0.027	31.632	0.000	0.000	0.000	0.000	0.000	0.000
250	B	255	ALA	0	0.035	0.016	29.541	0.005	0.005	0.000	0.000	0.000	0.000
251	B	256	ARG	1	0.886	0.945	31.553	-0.186	-0.186	0.000	0.000	0.000	0.000
252	B	257	ASN	0	0.018	-0.006	34.566	-0.003	-0.003	0.000	0.000	0.000	0.000
253	B	258	TYR	0	0.002	0.007	29.617	-0.006	-0.006	0.000	0.000	0.000	0.000
254	B	259	ILE	0	0.006	-0.001	30.982	0.006	0.006	0.000	0.000	0.000	0.000
255	B	260	GLN	0	-0.038	-0.025	33.961	-0.002	-0.002	0.000	0.000	0.000	0.000
256	B	261	SER	0	-0.031	0.002	35.887	-0.005	-0.005	0.000	0.000	0.000	0.000
257	B	262	LEU	0	-0.048	-0.007	31.104	0.001	0.001	0.000	0.000	0.000	0.000
258	B	263	THR	0	-0.073	-0.031	35.688	-0.011	-0.011	0.000	0.000	0.000	0.000
259	B	264	GLN	0	0.044	0.001	36.516	0.015	0.015	0.000	0.000	0.000	0.000
260	B	265	MET	0	0.000	0.022	34.576	-0.012	-0.012	0.000	0.000	0.000	0.000
261	B	266	PRO	0	0.006	0.015	36.213	0.003	0.003	0.000	0.000	0.000	0.000
262	B	267	LYS	1	0.896	0.944	31.869	-0.277	-0.277	0.000	0.000	0.000	0.000
263	B	268	MET	0	0.009	0.005	33.126	-0.014	-0.014	0.000	0.000	0.000	0.000
264	B	269	ASN	0	-0.038	-0.011	33.271	0.022	0.022	0.000	0.000	0.000	0.000
265	B	270	PHE	0	0.090	0.051	26.807	-0.006	-0.006	0.000	0.000	0.000	0.000
266	B	271	ALA	0	0.025	0.015	30.150	0.003	0.003	0.000	0.000	0.000	0.000
267	B	272	ASN	0	-0.043	-0.025	32.372	-0.010	-0.010	0.000	0.000	0.000	0.000
268	B	273	VAL	0	0.001	0.010	27.242	-0.010	-0.010	0.000	0.000	0.000	0.000
269	B	274	PHE	0	-0.037	-0.014	23.895	0.004	0.004	0.000	0.000	0.000	0.000
270	B	275	ILE	0	0.001	0.002	27.939	-0.011	-0.011	0.000	0.000	0.000	0.000
271	B	276	GLY	0	-0.028	-0.021	28.928	-0.002	-0.002	0.000	0.000	0.000	0.000
272	B	277	ALA	0	-0.008	0.009	26.017	-0.008	-0.008	0.000	0.000	0.000	0.000
273	B	278	ASN	0	0.017	0.003	26.764	-0.009	-0.009	0.000	0.000	0.000	0.000
274	B	279	PRO	0	0.032	0.006	28.392	0.020	0.020	0.000	0.000	0.000	0.000
275	B	280	LEU	0	0.016	0.009	28.602	0.011	0.011	0.000	0.000	0.000	0.000
276	B	281	ALA	0	0.053	0.025	24.433	0.025	0.025	0.000	0.000	0.000	0.000
277	B	282	VAL	0	-0.040	-0.022	25.646	0.034	0.034	0.000	0.000	0.000	0.000
278	B	283	ASP	-1	-0.847	-0.914	28.251	0.308	0.308	0.000	0.000	0.000	0.000
279	B	284	LEU	0	0.010	0.006	22.561	0.012	0.012	0.000	0.000	0.000	0.000
280	B	285	LEU	0	0.011	-0.014	21.959	0.037	0.037	0.000	0.000	0.000	0.000
281	B	286	GLU	-1	-0.948	-0.976	25.323	0.305	0.305	0.000	0.000	0.000	0.000
282	B	287	LYS	1	0.912	0.960	26.127	-0.328	-0.328	0.000	0.000	0.000	0.000
283	B	288	MET	0	-0.037	-0.011	21.002	0.032	0.032	0.000	0.000	0.000	0.000
284	B	289	LEU	0	-0.040	-0.016	22.275	0.033	0.033	0.000	0.000	0.000	0.000
285	B	290	VAL	0	0.005	0.010	24.481	-0.041	-0.041	0.000	0.000	0.000	0.000
286	B	291	LEU	0	-0.020	-0.016	24.958	0.030	0.030	0.000	0.000	0.000	0.000
287	B	292	ASP	-1	-0.853	-0.936	26.325	0.301	0.301	0.000	0.000	0.000	0.000
288	B	293	SER	0	0.013	-0.001	21.702	0.018	0.018	0.000	0.000	0.000	0.000
289	B	294	ASP	-1	-0.927	-0.969	23.341	0.298	0.298	0.000	0.000	0.000	0.000
290	B	295	LYS	1	0.817	0.896	25.846	-0.257	-0.257	0.000	0.000	0.000	0.000
291	B	296	ARG	1	0.778	0.897	19.781	-0.583	-0.583	0.000	0.000	0.000	0.000
292	B	297	ILE	0	-0.020	0.010	22.076	-0.021	-0.021	0.000	0.000	0.000	0.000
293	B	298	THR	0	0.038	-0.004	19.259	0.057	0.057	0.000	0.000	0.000	0.000
294	B	299	ALA	0	0.067	0.026	15.678	-0.009	-0.009	0.000	0.000	0.000	0.000
295	B	300	ALA	0	0.034	0.007	17.724	-0.002	-0.002	0.000	0.000	0.000	0.000
296	B	301	GLN	0	-0.013	-0.009	19.902	-0.007	-0.007	0.000	0.000	0.000	0.000
297	B	302	ALA	0	-0.017	-0.019	20.241	-0.027	-0.027	0.000	0.000	0.000	0.000
298	B	303	LEU	0	-0.029	-0.003	17.699	-0.003	-0.003	0.000	0.000	0.000	0.000
299	B	304	ALA	0	0.038	0.023	21.813	-0.026	-0.026	0.000	0.000	0.000	0.000
300	B	305	HIS	0	-0.125	-0.055	24.938	-0.024	-0.024	0.000	0.000	0.000	0.000
301	B	306	ALA	0	0.042	0.005	26.856	0.005	0.005	0.000	0.000	0.000	0.000
302	B	307	TYR	0	-0.070	-0.038	21.651	0.000	0.000	0.000	0.000	0.000	0.000
303	B	308	PHE	0	-0.006	0.000	20.383	0.018	0.018	0.000	0.000	0.000	0.000
304	B	309	ALA	0	-0.002	0.001	24.919	-0.004	-0.004	0.000	0.000	0.000	0.000
305	B	310	GLN	0	-0.083	-0.037	25.336	-0.037	-0.037	0.000	0.000	0.000	0.000
306	B	311	TYR	0	-0.023	-0.022	20.973	0.002	0.002	0.000	0.000	0.000	0.000
307	B	312	HIS	0	-0.093	-0.043	22.751	-0.015	-0.015	0.000	0.000	0.000	0.000
308	B	313	ASP	-1	-0.835	-0.919	23.281	0.177	0.177	0.000	0.000	0.000	0.000
309	B	314	PRO	0	-0.091	-0.054	22.818	0.018	0.018	0.000	0.000	0.000	0.000
310	B	315	ASP	-1	-0.959	-0.972	22.913	0.141	0.141	0.000	0.000	0.000	0.000
311	B	316	ASP	-1	-0.889	-0.914	21.292	0.199	0.199	0.000	0.000	0.000	0.000
312	B	317	GLU	-1	-0.807	-0.899	18.144	0.507	0.507	0.000	0.000	0.000	0.000
313	B	318	PRO	0	-0.019	-0.006	15.460	-0.020	-0.020	0.000	0.000	0.000	0.000
314	B	319	VAL	0	-0.046	-0.040	15.220	0.083	0.083	0.000	0.000	0.000	0.000
315	B	320	ALA	0	-0.005	-0.013	11.537	-0.030	-0.030	0.000	0.000	0.000	0.000
316	B	321	ASP	-1	-0.912	-0.939	13.464	-0.108	-0.108	0.000	0.000	0.000	0.000
317	B	322	PRO	0	-0.024	-0.019	13.590	-0.019	-0.019	0.000	0.000	0.000	0.000
318	B	323	TYR	0	0.029	0.015	7.868	-0.139	-0.139	0.000	0.000	0.000	0.000
319	B	324	ASP	-1	-0.878	-0.920	12.773	-0.300	-0.300	0.000	0.000	0.000	0.000
320	B	325	GLN	0	0.086	0.021	10.356	-0.137	-0.137	0.000	0.000	0.000	0.000
321	B	326	SER	0	-0.045	-0.033	13.193	0.022	0.022	0.000	0.000	0.000	0.000
322	B	327	PHE	0	0.008	-0.006	8.736	0.069	0.069	0.000	0.000	0.000	0.000
323	B	328	GLU	-1	-0.793	-0.921	9.278	-0.541	-0.541	0.000	0.000	0.000	0.000
324	B	329	SER	0	-0.065	-0.022	13.631	0.057	0.057	0.000	0.000	0.000	0.000
325	B	330	ARG	1	0.939	0.991	16.720	0.316	0.316	0.000	0.000	0.000	0.000
326	B	331	ASP	-1	-0.871	-0.940	16.867	-0.107	-0.107	0.000	0.000	0.000	0.000
327	B	332	LEU	0	-0.033	-0.010	17.134	0.009	0.009	0.000	0.000	0.000	0.000
328	B	333	LEU	0	-0.006	0.003	19.496	0.026	0.026	0.000	0.000	0.000	0.000
329	B	334	ILE	0	-0.009	-0.026	16.972	-0.046	-0.046	0.000	0.000	0.000	0.000
330	B	335	ASP	-1	-0.899	-0.956	17.464	-0.259	-0.259	0.000	0.000	0.000	0.000
331	B	336	GLU	-1	-0.857	-0.936	19.420	-0.233	-0.233	0.000	0.000	0.000	0.000
332	B	337	TRP	0	-0.031	-0.018	13.401	-0.081	-0.081	0.000	0.000	0.000	0.000
333	B	338	LYS	1	0.900	0.963	14.337	0.230	0.230	0.000	0.000	0.000	0.000
334	B	339	SER	0	0.003	-0.005	16.087	-0.052	-0.052	0.000	0.000	0.000	0.000
335	B	340	LEU	0	0.023	0.024	14.726	-0.030	-0.030	0.000	0.000	0.000	0.000
336	B	341	THR	0	-0.046	-0.036	10.575	-0.131	-0.131	0.000	0.000	0.000	0.000
337	B	342	TYR	0	0.024	0.003	13.013	-0.109	-0.109	0.000	0.000	0.000	0.000
338	B	343	ASP	-1	-0.853	-0.930	15.948	-0.535	-0.535	0.000	0.000	0.000	0.000
339	B	344	GLU	-1	-0.913	-0.953	11.553	-0.959	-0.959	0.000	0.000	0.000	0.000
340	B	345	VAL	0	-0.028	-0.020	10.947	-0.110	-0.110	0.000	0.000	0.000	0.000
341	B	346	ILE	0	-0.038	-0.010	13.130	0.015	0.015	0.000	0.000	0.000	0.000
342	B	347	SER	0	-0.057	-0.043	15.574	0.021	0.021	0.000	0.000	0.000	0.000
343	B	348	PHE	0	-0.057	-0.027	10.437	-0.006	-0.006	0.000	0.000	0.000	0.000
344	B	349	VAL	0	-0.003	0.003	14.258	0.068	0.068	0.000	0.000	0.000	0.000
345	B	350	PRO	0	-0.065	-0.028	13.242	-0.049	-0.049	0.000	0.000	0.000	0.000
346	B	351	PRO	-1	-0.947	-0.959	11.569	-0.524	-0.524	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(B:401:1R9)