FMO DATABASE

FMODB ID: P4ZNP

Calculation Name: 4KIQ-C-Xray12

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: ethyl 6-{[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamoyl}-1h-indole-1-carboxylate

ligand 3-letter code: 1RA

PDB ID: 4KIQ

Chain ID: C

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	-5772643.811974
FMO2-HF: Nuclear repulsion	5632340.314551
FMO2-HF: Total energy	-140303.497423
FMO2-MP2: Total energy	-140712.931001

3D Structure

Snapshot

Ligand structure

1RA

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.
-105.030	-61.923	73.876	-32.682	-84.304	0.048

Interactive mode: IFIE and PIEDA for fragment #347(C:401:1RA)

Summations of interaction energy for fragment #347(C:401:1RA)

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.
-105.03	-61.923	73.876	-32.682	-84.304	-0.048

Interaction energy analysis for fragmet #347(C:401:1RA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.051 / q_NPA : -0.012

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	C	6	PRO	1	0.862	0.909	15.651	0.572	0.572	0.000	0.000	0.000	0.000
2	C	7	THR	0	0.098	0.064	18.706	0.004	0.004	0.000	0.000	0.000	0.000
3	C	8	PHE	0	0.029	0.024	13.135	-0.039	-0.039	0.000	0.000	0.000	0.000
4	C	9	TYR	0	-0.054	-0.032	14.294	0.085	0.085	0.000	0.000	0.000	0.000
5	C	10	ARG	1	0.950	0.985	15.933	0.185	0.185	0.000	0.000	0.000	0.000
6	C	11	GLN	0	0.045	0.010	14.468	0.062	0.062	0.000	0.000	0.000	0.000
7	C	12	GLU	-1	-0.970	-0.972	16.133	0.006	0.006	0.000	0.000	0.000	0.000
8	C	13	LEU	0	0.020	0.005	11.038	0.019	0.019	0.000	0.000	0.000	0.000
9	C	14	ASN	0	-0.023	-0.024	9.251	0.023	0.023	0.000	0.000	0.000	0.000
10	C	15	LYS	1	0.958	0.989	12.654	-0.051	-0.051	0.000	0.000	0.000	0.000
11	C	16	THR	0	0.013	0.002	12.200	-0.026	-0.026	0.000	0.000	0.000	0.000
12	C	17	ILE	0	0.015	0.009	14.870	0.000	0.000	0.000	0.000	0.000	0.000
13	C	18	TRP	0	0.009	0.004	6.578	-0.072	-0.072	0.000	0.000	0.000	0.000
14	C	19	GLU	-1	-0.931	-0.984	12.780	-0.328	-0.328	0.000	0.000	0.000	0.000
15	C	20	VAL	0	0.007	0.005	9.635	-0.088	-0.088	0.000	0.000	0.000	0.000
16	C	21	PRO	0	-0.029	-0.011	11.357	0.093	0.093	0.000	0.000	0.000	0.000
17	C	22	GLU	-1	-0.879	-0.964	13.886	-0.425	-0.425	0.000	0.000	0.000	0.000
18	C	23	ARG	1	0.821	0.895	12.215	1.196	1.196	0.000	0.000	0.000	0.000
19	C	24	TYR	0	-0.050	-0.032	9.332	-0.076	-0.076	0.000	0.000	0.000	0.000
20	C	25	GLN	0	0.018	0.013	12.255	0.154	0.154	0.000	0.000	0.000	0.000
21	C	26	ASN	0	-0.036	-0.029	12.932	-0.087	-0.087	0.000	0.000	0.000	0.000
22	C	27	LEU	0	-0.001	0.014	9.725	0.016	0.016	0.000	0.000	0.000	0.000
23	C	28	SER	0	-0.011	-0.004	9.623	0.084	0.084	0.000	0.000	0.000	0.000
24	C	29	PRO	0	0.020	0.000	6.603	0.164	0.164	0.000	0.000	0.000	0.000
25	C	30	VAL	0	0.021	0.008	2.183	-2.584	-0.339	1.561	-1.046	-2.760	0.005
26	C	31	GLY	0	0.005	0.018	2.574	-1.798	-0.565	1.966	-1.049	-2.150	-0.013
27	C	32	SER	0	-0.050	-0.028	3.146	0.126	0.792	0.226	-0.059	-0.833	-0.001
28	C	33	GLY	0	0.060	0.018	2.522	-3.242	-2.615	2.833	-1.227	-2.233	-0.009
29	C	34	ALA	0	0.028	0.026	3.299	1.736	1.410	0.082	0.815	-0.571	0.000
30	C	35	TYR	0	-0.033	-0.029	5.729	-0.613	-0.613	0.000	0.000	0.000	0.000
31	C	36	GLY	0	0.055	0.020	7.205	-0.742	-0.742	0.000	0.000	0.000	0.000
32	C	37	SER	0	-0.038	-0.009	5.465	0.928	0.928	0.000	0.000	0.000	0.000
33	C	38	VAL	0	0.029	0.011	2.673	-5.784	-1.466	1.606	-1.512	-4.412	0.016
34	C	39	CYS	0	-0.061	-0.009	4.681	-1.165	-0.887	-0.001	-0.019	-0.258	0.000
35	C	40	ALA	0	0.027	0.023	5.885	-0.176	-0.176	0.000	0.000	0.000	0.000
36	C	41	ALA	0	-0.013	-0.016	7.648	-0.027	-0.027	0.000	0.000	0.000	0.000
37	C	42	PHE	0	0.001	0.005	9.851	-0.219	-0.219	0.000	0.000	0.000	0.000
38	C	43	ASP	-1	-0.732	-0.838	10.238	-1.154	-1.154	0.000	0.000	0.000	0.000
39	C	44	THR	0	-0.038	-0.036	12.174	0.057	0.057	0.000	0.000	0.000	0.000
40	C	45	LYS	1	0.916	0.971	14.689	0.824	0.824	0.000	0.000	0.000	0.000
41	C	46	THR	0	-0.016	-0.033	12.198	0.042	0.042	0.000	0.000	0.000	0.000
42	C	47	GLY	0	0.000	0.015	14.945	0.043	0.043	0.000	0.000	0.000	0.000
43	C	48	LEU	0	0.010	0.017	9.954	0.003	0.003	0.000	0.000	0.000	0.000
44	C	49	ARG	1	0.947	0.975	7.876	0.593	0.593	0.000	0.000	0.000	0.000
45	C	50	VAL	0	-0.001	-0.016	5.917	-0.381	-0.381	0.000	0.000	0.000	0.000
46	C	51	ALA	0	0.002	0.010	2.662	-0.829	1.464	1.462	-1.101	-2.655	0.009
47	C	52	VAL	0	-0.001	-0.005	2.835	-4.449	-2.910	0.575	-0.745	-1.369	-0.008
48	C	53	LYS	1	0.826	0.903	2.547	-6.651	-2.884	3.347	-1.857	-5.257	0.017
49	C	54	LYS	1	0.864	0.960	3.701	-1.029	-0.928	0.009	0.074	-0.183	0.000
50	C	55	LEU	0	0.006	-0.002	5.360	0.646	0.646	0.000	0.000	0.000	0.000
51	C	56	SER	0	-0.019	-0.020	8.212	-0.067	-0.067	0.000	0.000	0.000	0.000
52	C	57	ARG	1	0.876	0.923	11.692	-0.100	-0.100	0.000	0.000	0.000	0.000
53	C	58	PRO	0	0.043	0.036	10.690	0.050	0.050	0.000	0.000	0.000	0.000
54	C	59	PHE	0	0.071	0.021	12.615	-0.015	-0.015	0.000	0.000	0.000	0.000
55	C	60	GLN	0	0.033	0.019	15.969	0.079	0.079	0.000	0.000	0.000	0.000
56	C	61	SER	0	0.035	0.017	16.370	0.038	0.038	0.000	0.000	0.000	0.000
57	C	62	ILE	0	0.092	0.042	16.287	-0.050	-0.050	0.000	0.000	0.000	0.000
58	C	63	ILE	0	0.024	0.020	13.144	-0.068	-0.068	0.000	0.000	0.000	0.000
59	C	64	HIS	0	-0.098	-0.065	12.140	0.017	0.017	0.000	0.000	0.000	0.000
60	C	65	ALA	0	0.036	0.039	11.619	-0.154	-0.154	0.000	0.000	0.000	0.000
61	C	66	LYS	1	0.836	0.915	11.428	0.146	0.146	0.000	0.000	0.000	0.000
62	C	67	ARG	1	0.902	0.955	7.546	-0.116	-0.116	0.000	0.000	0.000	0.000
63	C	68	THR	0	-0.003	-0.002	6.929	-0.392	-0.392	0.000	0.000	0.000	0.000
64	C	69	TYR	0	0.006	0.022	7.561	-0.361	-0.361	0.000	0.000	0.000	0.000
65	C	70	ARG	1	0.791	0.867	5.035	0.563	0.563	0.000	0.000	0.000	0.000
66	C	71	GLU	-1	-0.795	-0.897	1.946	-21.042	-20.525	10.391	-4.364	-6.543	-0.052
67	C	72	LEU	0	-0.006	0.004	3.427	-1.323	-0.613	0.027	-0.334	-0.404	-0.003
68	C	73	ARG	1	0.882	0.934	6.021	0.943	0.943	0.000	0.000	0.000	0.000
69	C	74	LEU	0	-0.009	0.004	2.640	-0.865	0.073	0.529	-0.277	-1.190	0.000
70	C	75	LEU	0	-0.028	-0.018	2.094	-2.340	-0.354	4.128	-1.146	-4.967	0.002
71	C	76	LYS	1	0.792	0.884	4.766	1.315	1.381	-0.001	-0.010	-0.056	0.000
72	C	77	HIS	0	-0.052	-0.017	7.787	0.087	0.087	0.000	0.000	0.000	0.000
73	C	78	MET	0	-0.063	-0.023	4.824	0.211	0.211	0.000	0.000	0.000	0.000
74	C	79	LYS	1	0.935	0.963	7.582	0.584	0.584	0.000	0.000	0.000	0.000
75	C	80	HIS	0	0.085	0.040	9.866	0.078	0.078	0.000	0.000	0.000	0.000
76	C	81	GLU	-1	-0.839	-0.917	10.288	0.096	0.096	0.000	0.000	0.000	0.000
77	C	82	ASN	0	-0.012	0.002	10.934	-0.154	-0.154	0.000	0.000	0.000	0.000
78	C	83	VAL	0	-0.033	-0.007	5.680	0.643	0.643	0.000	0.000	0.000	0.000
79	C	84	ILE	0	-0.076	-0.017	2.405	-4.776	-2.502	2.579	-1.271	-3.582	0.015
80	C	85	GLY	0	0.083	0.035	4.972	-0.317	-0.110	-0.001	-0.006	-0.202	0.000
81	C	86	LEU	0	-0.073	-0.037	4.908	-0.814	-0.814	0.000	0.000	0.000	0.000
82	C	87	LEU	0	-0.016	-0.013	6.511	0.302	0.302	0.000	0.000	0.000	0.000
83	C	88	ASP	-1	-0.849	-0.931	7.269	-1.036	-1.036	0.000	0.000	0.000	0.000
84	C	89	VAL	0	-0.005	0.010	6.661	-0.600	-0.600	0.000	0.000	0.000	0.000
85	C	90	PHE	0	-0.028	-0.001	8.003	0.324	0.324	0.000	0.000	0.000	0.000
86	C	91	THR	0	0.011	-0.026	10.186	-0.025	-0.025	0.000	0.000	0.000	0.000
87	C	92	PRO	0	-0.010	0.001	12.940	0.017	0.017	0.000	0.000	0.000	0.000
88	C	93	ALA	0	-0.040	-0.003	15.651	0.056	0.056	0.000	0.000	0.000	0.000
89	C	94	ARG	1	0.941	0.963	17.963	0.301	0.301	0.000	0.000	0.000	0.000
90	C	95	SER	0	0.017	0.010	20.561	0.006	0.006	0.000	0.000	0.000	0.000
91	C	96	LEU	0	0.060	0.034	19.242	-0.026	-0.026	0.000	0.000	0.000	0.000
92	C	97	GLU	-1	-0.930	-0.984	20.463	-0.303	-0.303	0.000	0.000	0.000	0.000
93	C	98	GLU	-1	-0.935	-0.965	20.667	-0.304	-0.304	0.000	0.000	0.000	0.000
94	C	99	PHE	0	-0.085	-0.029	12.622	-0.011	-0.011	0.000	0.000	0.000	0.000
95	C	100	ASN	0	-0.017	-0.020	16.189	0.017	0.017	0.000	0.000	0.000	0.000
96	C	101	ASP	-1	-0.942	-0.967	12.204	-0.299	-0.299	0.000	0.000	0.000	0.000
97	C	102	VAL	0	0.022	0.005	7.193	-0.040	-0.040	0.000	0.000	0.000	0.000
98	C	103	TYR	0	0.018	0.014	6.430	0.296	0.296	0.000	0.000	0.000	0.000
99	C	104	LEU	0	0.009	0.006	2.261	-1.528	-0.314	1.435	-0.545	-2.104	0.000
100	C	105	VAL	0	0.020	0.011	2.657	-2.673	-1.120	0.745	-0.861	-1.436	-0.012
101	C	106	THR	0	0.072	0.046	2.380	-10.628	-5.912	4.378	-2.554	-6.540	-0.022
102	C	107	HIS	0	0.087	0.029	3.860	-0.124	0.313	-0.001	0.004	-0.441	0.000
103	C	108	LEU	0	-0.024	-0.015	2.725	-6.766	-2.925	1.158	-1.504	-3.495	0.006
104	C	109	MET	0	-0.039	-0.004	2.520	-6.665	-4.696	2.248	-1.118	-3.099	-0.020
105	C	110	GLY	0	0.031	-0.004	3.063	1.236	1.694	0.013	-0.127	-0.344	0.000
106	C	111	ALA	0	-0.053	-0.014	2.959	-0.737	0.219	0.119	-0.316	-0.759	-0.002
107	C	112	ASP	-1	-0.798	-0.899	3.514	1.952	3.863	0.139	-0.702	-1.348	-0.002
108	C	113	LEU	0	0.042	0.009	5.010	-0.198	-0.095	-0.001	-0.007	-0.096	0.000
109	C	114	ASN	0	-0.070	-0.019	7.325	-0.319	-0.319	0.000	0.000	0.000	0.000
110	C	115	ASN	0	-0.065	-0.051	4.137	-1.476	-1.248	-0.001	-0.018	-0.210	0.000
111	C	116	ILE	0	-0.031	-0.004	7.359	-0.155	-0.155	0.000	0.000	0.000	0.000
112	C	117	VAL	0	0.028	0.018	8.929	-0.077	-0.077	0.000	0.000	0.000	0.000
113	C	118	LYS	1	0.959	0.994	11.269	-0.878	-0.878	0.000	0.000	0.000	0.000
114	C	119	CYS	0	-0.084	-0.055	13.217	-0.057	-0.057	0.000	0.000	0.000	0.000
115	C	120	GLN	0	0.006	0.012	15.603	-0.035	-0.035	0.000	0.000	0.000	0.000
116	C	121	LYS	1	0.904	0.967	17.344	-0.249	-0.249	0.000	0.000	0.000	0.000
117	C	122	LEU	0	0.007	0.006	14.640	-0.033	-0.033	0.000	0.000	0.000	0.000
118	C	123	THR	0	-0.022	-0.016	19.203	0.006	0.006	0.000	0.000	0.000	0.000
119	C	124	ASP	-1	-0.741	-0.874	20.627	0.275	0.275	0.000	0.000	0.000	0.000
120	C	125	ASP	-1	-0.845	-0.900	21.321	0.152	0.152	0.000	0.000	0.000	0.000
121	C	126	HIS	0	0.053	0.033	13.500	0.025	0.025	0.000	0.000	0.000	0.000
122	C	127	VAL	0	-0.033	-0.032	17.072	0.040	0.040	0.000	0.000	0.000	0.000
123	C	128	GLN	0	-0.044	-0.021	18.281	0.044	0.044	0.000	0.000	0.000	0.000
124	C	129	PHE	0	0.057	0.038	14.867	0.073	0.073	0.000	0.000	0.000	0.000
125	C	130	LEU	0	-0.019	-0.007	11.710	0.057	0.057	0.000	0.000	0.000	0.000
126	C	131	ILE	0	-0.012	-0.027	14.995	0.141	0.141	0.000	0.000	0.000	0.000
127	C	132	TYR	0	0.028	0.021	17.098	0.089	0.089	0.000	0.000	0.000	0.000
128	C	133	GLN	0	0.016	-0.003	12.892	-0.003	-0.003	0.000	0.000	0.000	0.000
129	C	134	ILE	0	-0.040	-0.014	11.954	0.140	0.140	0.000	0.000	0.000	0.000
130	C	135	LEU	0	-0.013	-0.018	12.471	0.109	0.109	0.000	0.000	0.000	0.000
131	C	136	ARG	1	0.844	0.925	14.889	-0.220	-0.220	0.000	0.000	0.000	0.000
132	C	137	GLY	0	0.017	0.002	10.679	-0.065	-0.065	0.000	0.000	0.000	0.000
133	C	138	LEU	0	-0.025	-0.030	9.350	0.006	0.006	0.000	0.000	0.000	0.000
134	C	139	LYS	1	0.879	0.955	11.157	-0.359	-0.359	0.000	0.000	0.000	0.000
135	C	140	TYR	0	0.034	0.033	8.937	-0.096	-0.096	0.000	0.000	0.000	0.000
136	C	141	ILE	0	0.004	0.000	6.244	-0.121	-0.121	0.000	0.000	0.000	0.000
137	C	142	HIS	0	-0.066	-0.060	8.976	-0.241	-0.241	0.000	0.000	0.000	0.000
138	C	143	SER	0	-0.051	-0.008	11.878	-0.102	-0.102	0.000	0.000	0.000	0.000
139	C	144	ALA	0	0.008	0.011	9.884	-0.060	-0.060	0.000	0.000	0.000	0.000
140	C	145	ASP	-1	-0.971	-0.984	11.754	-0.040	-0.040	0.000	0.000	0.000	0.000
141	C	146	ILE	0	-0.056	-0.005	5.727	-0.134	-0.134	0.000	0.000	0.000	0.000
142	C	147	ILE	0	0.010	-0.012	8.615	0.143	0.143	0.000	0.000	0.000	0.000
143	C	148	HIS	0	-0.040	-0.034	6.329	-1.626	-1.626	0.000	0.000	0.000	0.000
144	C	149	ARG	1	0.855	0.907	7.594	-0.483	-0.483	0.000	0.000	0.000	0.000
145	C	150	ASP	-1	-0.902	-0.960	8.828	1.884	1.884	0.000	0.000	0.000	0.000
146	C	151	LEU	0	0.026	0.031	8.991	0.485	0.485	0.000	0.000	0.000	0.000
147	C	152	LYS	1	0.898	0.939	7.648	-3.082	-3.082	0.000	0.000	0.000	0.000
148	C	153	PRO	0	0.062	0.023	10.261	0.468	0.468	0.000	0.000	0.000	0.000
149	C	154	SER	0	-0.016	-0.017	5.485	0.087	0.087	0.000	0.000	0.000	0.000
150	C	155	ASN	0	-0.013	0.006	5.393	-0.144	-0.144	0.000	0.000	0.000	0.000
151	C	156	LEU	0	0.009	0.016	6.968	0.826	0.826	0.000	0.000	0.000	0.000
152	C	157	ALA	0	0.003	0.006	2.977	-1.460	-0.592	0.267	-0.307	-0.828	0.002
153	C	158	VAL	0	-0.010	-0.019	4.705	0.003	0.204	0.000	-0.010	-0.190	0.000
154	C	159	ASN	0	-0.028	-0.020	5.625	-0.644	-0.644	0.000	0.000	0.000	0.000
155	C	160	GLU	-1	-0.982	-0.999	7.751	-0.331	-0.331	0.000	0.000	0.000	0.000
156	C	161	ASP	-1	-0.870	-0.919	10.736	-0.311	-0.311	0.000	0.000	0.000	0.000
157	C	162	CYS	0	-0.113	-0.067	11.064	0.139	0.139	0.000	0.000	0.000	0.000
158	C	163	GLU	-1	-0.840	-0.891	10.595	-0.305	-0.305	0.000	0.000	0.000	0.000
159	C	164	LEU	0	-0.026	-0.025	8.487	-0.216	-0.216	0.000	0.000	0.000	0.000
160	C	165	LYS	1	0.848	0.907	5.894	0.334	0.334	0.000	0.000	0.000	0.000
161	C	166	ILE	0	-0.032	-0.004	5.959	0.440	0.440	0.000	0.000	0.000	0.000
162	C	167	LEU	0	-0.001	0.000	2.482	-5.320	0.376	3.123	-2.096	-6.722	0.019
163	C	168	ASP	-1	-0.904	-0.984	1.710	3.037	-3.878	21.663	-7.801	-6.948	0.025
164	C	169	PHE	0	0.027	0.021	2.551	-6.254	-6.706	3.048	2.339	-4.934	-0.008
165	C	170	GLY	0	0.023	-0.014	2.697	-6.212	-4.082	0.859	-1.155	-1.835	-0.015
166	C	171	LEU	0	-0.055	-0.025	2.235	-1.392	-0.684	3.367	-0.767	-3.308	0.003
167	C	172	ALA	0	0.025	0.028	5.055	0.135	0.181	-0.001	-0.003	-0.042	0.000
168	C	173	ARG	1	0.783	0.848	8.024	0.095	0.095	0.000	0.000	0.000	0.000
169	C	174	HIS	0	-0.047	-0.023	10.975	-0.155	-0.155	0.000	0.000	0.000	0.000
170	C	175	THR	0	0.028	0.025	13.699	0.057	0.057	0.000	0.000	0.000	0.000
171	C	176	ASP	-1	-0.810	-0.880	15.127	0.885	0.885	0.000	0.000	0.000	0.000
172	C	177	ASP	-1	-0.903	-0.953	18.118	0.340	0.340	0.000	0.000	0.000	0.000
173	C	178	GLU	-1	-0.863	-0.945	19.896	0.543	0.543	0.000	0.000	0.000	0.000
174	C	179	MET	0	0.001	0.011	21.639	-0.033	-0.033	0.000	0.000	0.000	0.000
175	C	180	THR	0	0.018	-0.021	19.985	0.030	0.030	0.000	0.000	0.000	0.000
176	C	181	GLY	0	-0.043	-0.018	18.589	0.036	0.036	0.000	0.000	0.000	0.000
177	C	182	TYR	0	-0.075	-0.038	18.534	-0.023	-0.023	0.000	0.000	0.000	0.000
178	C	183	VAL	0	-0.007	0.002	15.755	0.010	0.010	0.000	0.000	0.000	0.000
179	C	184	ALA	0	0.015	0.011	13.223	0.056	0.056	0.000	0.000	0.000	0.000
180	C	185	THR	0	0.022	0.020	13.698	-0.048	-0.048	0.000	0.000	0.000	0.000
181	C	186	ARG	1	0.806	0.915	14.596	-0.515	-0.515	0.000	0.000	0.000	0.000
182	C	187	TRP	0	-0.068	-0.064	15.538	-0.031	-0.031	0.000	0.000	0.000	0.000
183	C	188	TYR	0	-0.022	-0.038	13.607	0.000	0.000	0.000	0.000	0.000	0.000
184	C	189	ARG	1	0.812	0.912	13.513	-1.045	-1.045	0.000	0.000	0.000	0.000
185	C	190	ALA	0	0.057	0.027	16.833	-0.077	-0.077	0.000	0.000	0.000	0.000
186	C	191	PRO	0	0.022	0.002	18.849	-0.015	-0.015	0.000	0.000	0.000	0.000
187	C	192	GLU	-1	-0.759	-0.874	19.615	0.468	0.468	0.000	0.000	0.000	0.000
188	C	193	ILE	0	-0.045	-0.030	14.746	-0.028	-0.028	0.000	0.000	0.000	0.000
189	C	194	MET	0	-0.041	0.003	19.008	0.010	0.010	0.000	0.000	0.000	0.000
190	C	195	LEU	0	-0.028	-0.022	21.104	-0.031	-0.031	0.000	0.000	0.000	0.000
191	C	196	ASN	0	0.002	0.002	20.340	-0.009	-0.009	0.000	0.000	0.000	0.000
192	C	197	TRP	0	-0.008	-0.013	22.249	-0.030	-0.030	0.000	0.000	0.000	0.000
193	C	198	MET	0	-0.045	-0.020	18.137	-0.025	-0.025	0.000	0.000	0.000	0.000
194	C	199	HIS	0	-0.006	0.018	21.071	-0.027	-0.027	0.000	0.000	0.000	0.000
195	C	200	TYR	0	-0.018	0.003	14.563	0.025	0.025	0.000	0.000	0.000	0.000
196	C	201	ASN	0	0.070	0.042	17.587	0.010	0.010	0.000	0.000	0.000	0.000
197	C	202	GLN	0	0.072	0.002	13.110	0.057	0.057	0.000	0.000	0.000	0.000
198	C	203	THR	0	-0.026	-0.010	14.188	0.113	0.113	0.000	0.000	0.000	0.000
199	C	204	VAL	0	-0.014	-0.002	13.305	0.016	0.016	0.000	0.000	0.000	0.000
200	C	205	ASP	-1	-0.705	-0.838	10.424	1.281	1.281	0.000	0.000	0.000	0.000
201	C	206	ILE	0	-0.029	-0.004	13.416	0.096	0.096	0.000	0.000	0.000	0.000
202	C	207	TRP	0	0.010	0.020	16.592	-0.048	-0.048	0.000	0.000	0.000	0.000
203	C	208	SER	0	-0.013	-0.018	13.934	-0.022	-0.022	0.000	0.000	0.000	0.000
204	C	209	VAL	0	0.000	0.001	14.281	0.026	0.026	0.000	0.000	0.000	0.000
205	C	210	GLY	0	0.031	0.014	16.469	-0.052	-0.052	0.000	0.000	0.000	0.000
206	C	211	CYS	0	-0.060	-0.031	18.398	-0.064	-0.064	0.000	0.000	0.000	0.000
207	C	212	ILE	0	0.005	0.011	13.720	-0.034	-0.034	0.000	0.000	0.000	0.000
208	C	213	MET	0	0.026	0.030	17.160	-0.063	-0.063	0.000	0.000	0.000	0.000
209	C	214	ALA	0	-0.014	-0.009	19.323	-0.068	-0.068	0.000	0.000	0.000	0.000
210	C	215	GLU	-1	-0.857	-0.913	15.742	0.861	0.861	0.000	0.000	0.000	0.000
211	C	216	LEU	0	-0.007	0.002	13.988	-0.043	-0.043	0.000	0.000	0.000	0.000
212	C	217	LEU	0	0.012	0.016	17.914	-0.069	-0.069	0.000	0.000	0.000	0.000
213	C	218	THR	0	-0.075	-0.050	21.703	-0.044	-0.044	0.000	0.000	0.000	0.000
214	C	219	GLY	0	0.011	0.016	18.962	-0.037	-0.037	0.000	0.000	0.000	0.000
215	C	220	ARG	1	0.891	0.935	19.842	-0.400	-0.400	0.000	0.000	0.000	0.000
216	C	221	THR	0	0.008	0.016	17.298	-0.007	-0.007	0.000	0.000	0.000	0.000
217	C	222	LEU	0	0.027	0.025	19.719	-0.053	-0.053	0.000	0.000	0.000	0.000
218	C	223	PHE	0	0.009	-0.013	20.973	-0.055	-0.055	0.000	0.000	0.000	0.000
219	C	224	PRO	0	0.022	0.007	19.959	0.047	0.047	0.000	0.000	0.000	0.000
220	C	225	GLY	0	0.002	0.011	21.010	-0.042	-0.042	0.000	0.000	0.000	0.000
221	C	226	THR	0	-0.038	-0.046	20.778	0.036	0.036	0.000	0.000	0.000	0.000
222	C	227	ASP	-1	-0.860	-0.925	21.988	0.383	0.383	0.000	0.000	0.000	0.000
223	C	228	HIS	0	0.046	0.018	21.615	0.031	0.031	0.000	0.000	0.000	0.000
224	C	229	ILE	0	-0.038	-0.008	23.738	-0.005	-0.005	0.000	0.000	0.000	0.000
225	C	230	ASP	-1	-0.817	-0.907	25.120	0.387	0.387	0.000	0.000	0.000	0.000
226	C	231	GLN	0	0.018	0.004	20.740	0.001	0.001	0.000	0.000	0.000	0.000
227	C	232	LEU	0	0.038	0.014	23.885	0.001	0.001	0.000	0.000	0.000	0.000
228	C	233	LYS	1	0.921	0.976	26.694	-0.337	-0.337	0.000	0.000	0.000	0.000
229	C	234	LEU	0	-0.064	-0.036	24.064	-0.025	-0.025	0.000	0.000	0.000	0.000
230	C	235	ILE	0	0.028	0.021	22.704	-0.007	-0.007	0.000	0.000	0.000	0.000
231	C	236	LEU	0	-0.017	-0.020	26.787	-0.020	-0.020	0.000	0.000	0.000	0.000
232	C	237	ARG	1	0.899	0.972	30.189	-0.306	-0.306	0.000	0.000	0.000	0.000
233	C	238	LEU	0	0.017	0.017	27.088	-0.017	-0.017	0.000	0.000	0.000	0.000
234	C	239	VAL	0	0.001	-0.013	26.499	-0.018	-0.018	0.000	0.000	0.000	0.000
235	C	240	GLY	0	0.017	0.022	29.947	-0.019	-0.019	0.000	0.000	0.000	0.000
236	C	241	THR	0	-0.035	-0.023	31.409	0.011	0.011	0.000	0.000	0.000	0.000
237	C	242	PRO	0	0.004	-0.010	30.178	-0.006	-0.006	0.000	0.000	0.000	0.000
238	C	243	GLY	0	0.063	0.043	32.392	-0.013	-0.013	0.000	0.000	0.000	0.000
239	C	244	ALA	0	-0.001	-0.019	34.297	0.001	0.001	0.000	0.000	0.000	0.000
240	C	245	GLU	-1	-0.949	-0.983	32.851	0.175	0.175	0.000	0.000	0.000	0.000
241	C	246	LEU	0	0.037	0.023	27.383	-0.004	-0.004	0.000	0.000	0.000	0.000
242	C	247	LEU	0	0.020	-0.003	31.086	0.000	0.000	0.000	0.000	0.000	0.000
243	C	248	LYS	1	0.897	0.948	33.376	-0.139	-0.139	0.000	0.000	0.000	0.000
244	C	249	LYS	1	0.871	0.950	28.610	-0.215	-0.215	0.000	0.000	0.000	0.000
245	C	250	ILE	0	-0.024	0.018	28.478	0.004	0.004	0.000	0.000	0.000	0.000
246	C	251	SER	0	0.011	0.007	28.334	-0.012	-0.012	0.000	0.000	0.000	0.000
247	C	252	SER	0	0.040	0.005	27.633	-0.013	-0.013	0.000	0.000	0.000	0.000
248	C	253	GLU	-1	-0.901	-0.965	29.713	0.149	0.149	0.000	0.000	0.000	0.000
249	C	254	SER	0	0.045	0.015	29.717	-0.002	-0.002	0.000	0.000	0.000	0.000
250	C	255	ALA	0	0.016	0.014	27.854	0.008	0.008	0.000	0.000	0.000	0.000
251	C	256	ARG	1	0.933	0.970	29.835	-0.153	-0.153	0.000	0.000	0.000	0.000
252	C	257	ASN	0	-0.009	0.001	33.001	-0.005	-0.005	0.000	0.000	0.000	0.000
253	C	258	TYR	0	0.010	0.007	29.597	0.004	0.004	0.000	0.000	0.000	0.000
254	C	259	ILE	0	0.006	-0.011	29.587	0.004	0.004	0.000	0.000	0.000	0.000
255	C	260	GLN	0	-0.024	-0.015	33.297	0.002	0.002	0.000	0.000	0.000	0.000
256	C	261	SER	0	-0.057	-0.024	35.449	-0.010	-0.010	0.000	0.000	0.000	0.000
257	C	262	LEU	0	-0.064	-0.006	31.426	0.003	0.003	0.000	0.000	0.000	0.000
258	C	263	THR	0	-0.037	-0.019	35.909	-0.010	-0.010	0.000	0.000	0.000	0.000
259	C	264	GLN	0	-0.007	-0.012	36.732	0.016	0.016	0.000	0.000	0.000	0.000
260	C	265	MET	0	-0.010	-0.012	34.539	0.000	0.000	0.000	0.000	0.000	0.000
261	C	266	PRO	0	0.021	0.024	36.090	0.002	0.002	0.000	0.000	0.000	0.000
262	C	267	LYS	1	0.842	0.905	31.112	-0.258	-0.258	0.000	0.000	0.000	0.000
263	C	268	MET	0	-0.043	-0.004	32.953	-0.011	-0.011	0.000	0.000	0.000	0.000
264	C	269	ASN	0	0.007	0.005	33.499	0.016	0.016	0.000	0.000	0.000	0.000
265	C	270	PHE	0	0.066	0.022	26.736	0.002	0.002	0.000	0.000	0.000	0.000
266	C	271	ALA	0	0.024	0.019	31.159	0.007	0.007	0.000	0.000	0.000	0.000
267	C	272	ASN	0	-0.094	-0.056	33.425	-0.009	-0.009	0.000	0.000	0.000	0.000
268	C	273	VAL	0	-0.007	0.007	28.355	-0.004	-0.004	0.000	0.000	0.000	0.000
269	C	274	PHE	0	-0.013	-0.002	24.765	0.010	0.010	0.000	0.000	0.000	0.000
270	C	275	ILE	0	0.000	-0.004	28.728	-0.015	-0.015	0.000	0.000	0.000	0.000
271	C	276	GLY	0	-0.028	-0.021	29.756	0.006	0.006	0.000	0.000	0.000	0.000
272	C	277	ALA	0	-0.009	0.010	26.870	-0.006	-0.006	0.000	0.000	0.000	0.000
273	C	278	ASN	0	0.016	-0.007	27.069	-0.020	-0.020	0.000	0.000	0.000	0.000
274	C	279	PRO	0	0.030	0.000	29.120	0.018	0.018	0.000	0.000	0.000	0.000
275	C	280	LEU	0	0.011	0.007	29.176	0.009	0.009	0.000	0.000	0.000	0.000
276	C	281	ALA	0	0.040	0.025	25.162	0.018	0.018	0.000	0.000	0.000	0.000
277	C	282	VAL	0	-0.023	-0.019	26.665	0.031	0.031	0.000	0.000	0.000	0.000
278	C	283	ASP	-1	-0.824	-0.900	28.855	0.254	0.254	0.000	0.000	0.000	0.000
279	C	284	LEU	0	0.013	0.008	22.015	0.007	0.007	0.000	0.000	0.000	0.000
280	C	285	LEU	0	0.025	-0.001	23.070	0.026	0.026	0.000	0.000	0.000	0.000
281	C	286	GLU	-1	-0.832	-0.905	25.223	0.295	0.295	0.000	0.000	0.000	0.000
282	C	287	LYS	1	0.842	0.919	25.194	-0.256	-0.256	0.000	0.000	0.000	0.000
283	C	288	MET	0	-0.017	-0.001	20.443	0.023	0.023	0.000	0.000	0.000	0.000
284	C	289	LEU	0	-0.066	-0.023	21.719	0.034	0.034	0.000	0.000	0.000	0.000
285	C	290	VAL	0	0.022	0.021	23.995	-0.031	-0.031	0.000	0.000	0.000	0.000
286	C	291	LEU	0	0.019	-0.008	24.123	0.027	0.027	0.000	0.000	0.000	0.000
287	C	292	ASP	-1	-0.860	-0.945	24.859	0.255	0.255	0.000	0.000	0.000	0.000
288	C	293	SER	0	0.066	0.022	20.841	-0.002	-0.002	0.000	0.000	0.000	0.000
289	C	294	ASP	-1	-0.933	-0.957	22.362	0.230	0.230	0.000	0.000	0.000	0.000
290	C	295	LYS	1	0.823	0.910	24.865	-0.214	-0.214	0.000	0.000	0.000	0.000
291	C	296	ARG	1	0.697	0.853	19.076	-0.493	-0.493	0.000	0.000	0.000	0.000
292	C	297	ILE	0	0.003	0.016	20.992	-0.013	-0.013	0.000	0.000	0.000	0.000
293	C	298	THR	0	0.052	0.005	18.741	0.044	0.044	0.000	0.000	0.000	0.000
294	C	299	ALA	0	0.058	0.021	14.950	-0.008	-0.008	0.000	0.000	0.000	0.000
295	C	300	ALA	0	0.020	0.002	17.028	-0.016	-0.016	0.000	0.000	0.000	0.000
296	C	301	GLN	0	-0.007	-0.006	19.404	-0.004	-0.004	0.000	0.000	0.000	0.000
297	C	302	ALA	0	-0.016	-0.013	19.520	-0.021	-0.021	0.000	0.000	0.000	0.000
298	C	303	LEU	0	-0.011	-0.003	17.052	-0.005	-0.005	0.000	0.000	0.000	0.000
299	C	304	ALA	0	0.039	0.038	21.191	-0.027	-0.027	0.000	0.000	0.000	0.000
300	C	305	HIS	0	-0.104	-0.049	24.320	-0.021	-0.021	0.000	0.000	0.000	0.000
301	C	306	ALA	0	0.029	-0.002	26.207	-0.001	-0.001	0.000	0.000	0.000	0.000
302	C	307	TYR	0	-0.102	-0.068	22.227	-0.004	-0.004	0.000	0.000	0.000	0.000
303	C	308	PHE	0	0.017	0.000	20.920	0.017	0.017	0.000	0.000	0.000	0.000
304	C	309	ALA	0	-0.014	0.006	25.144	-0.014	-0.014	0.000	0.000	0.000	0.000
305	C	310	GLN	0	-0.046	-0.012	25.098	-0.013	-0.013	0.000	0.000	0.000	0.000
306	C	311	TYR	0	-0.061	-0.069	20.441	-0.014	-0.014	0.000	0.000	0.000	0.000
307	C	312	HIS	0	-0.091	-0.043	22.694	-0.019	-0.019	0.000	0.000	0.000	0.000
308	C	313	ASP	-1	-0.809	-0.907	23.235	0.032	0.032	0.000	0.000	0.000	0.000
309	C	314	PRO	0	-0.087	-0.041	22.904	0.012	0.012	0.000	0.000	0.000	0.000
310	C	315	ASP	-1	-0.981	-0.979	23.392	0.042	0.042	0.000	0.000	0.000	0.000
311	C	316	ASP	-1	-0.904	-0.943	20.410	0.011	0.011	0.000	0.000	0.000	0.000
312	C	317	GLU	-1	-0.823	-0.919	17.977	0.281	0.281	0.000	0.000	0.000	0.000
313	C	318	PRO	0	-0.008	0.003	15.757	0.012	0.012	0.000	0.000	0.000	0.000
314	C	319	VAL	0	-0.037	-0.033	15.013	0.075	0.075	0.000	0.000	0.000	0.000
315	C	320	ALA	0	-0.022	-0.016	11.684	-0.035	-0.035	0.000	0.000	0.000	0.000
316	C	321	ASP	-1	-0.882	-0.927	13.725	-0.179	-0.179	0.000	0.000	0.000	0.000
317	C	322	PRO	0	-0.043	-0.039	14.338	-0.007	-0.007	0.000	0.000	0.000	0.000
318	C	323	TYR	0	0.008	0.006	8.059	-0.085	-0.085	0.000	0.000	0.000	0.000
319	C	324	ASP	-1	-0.858	-0.905	13.422	-0.297	-0.297	0.000	0.000	0.000	0.000
320	C	325	GLN	0	0.031	-0.005	10.243	-0.164	-0.164	0.000	0.000	0.000	0.000
321	C	326	SER	0	-0.010	-0.028	12.556	0.022	0.022	0.000	0.000	0.000	0.000
322	C	327	PHE	0	-0.017	-0.011	8.599	0.046	0.046	0.000	0.000	0.000	0.000
323	C	328	GLU	-1	-0.634	-0.774	9.252	-0.487	-0.487	0.000	0.000	0.000	0.000
324	C	329	SER	0	-0.056	-0.017	13.571	0.045	0.045	0.000	0.000	0.000	0.000
325	C	330	ARG	1	0.929	0.978	16.578	0.347	0.347	0.000	0.000	0.000	0.000
326	C	331	ASP	-1	-0.892	-0.938	17.074	-0.135	-0.135	0.000	0.000	0.000	0.000
327	C	332	LEU	0	-0.038	-0.020	17.188	0.006	0.006	0.000	0.000	0.000	0.000
328	C	333	LEU	0	0.007	0.001	19.459	0.013	0.013	0.000	0.000	0.000	0.000
329	C	334	ILE	0	-0.032	-0.028	18.142	-0.036	-0.036	0.000	0.000	0.000	0.000
330	C	335	ASP	-1	-0.866	-0.935	18.155	-0.301	-0.301	0.000	0.000	0.000	0.000
331	C	336	GLU	-1	-0.855	-0.924	19.643	-0.266	-0.266	0.000	0.000	0.000	0.000
332	C	337	TRP	0	-0.032	-0.018	13.860	-0.070	-0.070	0.000	0.000	0.000	0.000
333	C	338	LYS	1	0.895	0.969	14.644	0.256	0.256	0.000	0.000	0.000	0.000
334	C	339	SER	0	0.038	0.004	16.130	-0.056	-0.056	0.000	0.000	0.000	0.000
335	C	340	LEU	0	-0.007	0.001	14.692	-0.030	-0.030	0.000	0.000	0.000	0.000
336	C	341	THR	0	-0.048	-0.043	10.595	-0.109	-0.109	0.000	0.000	0.000	0.000
337	C	342	TYR	0	0.025	0.001	13.068	-0.095	-0.095	0.000	0.000	0.000	0.000
338	C	343	ASP	-1	-0.870	-0.933	15.740	-0.526	-0.526	0.000	0.000	0.000	0.000
339	C	344	GLU	-1	-0.922	-0.962	11.288	-0.858	-0.858	0.000	0.000	0.000	0.000
340	C	345	VAL	0	-0.027	-0.006	10.671	-0.095	-0.095	0.000	0.000	0.000	0.000
341	C	346	ILE	0	-0.020	-0.010	12.861	0.000	0.000	0.000	0.000	0.000	0.000
342	C	347	SER	0	-0.053	-0.021	15.668	0.013	0.013	0.000	0.000	0.000	0.000
343	C	348	PHE	0	-0.031	-0.006	10.552	-0.010	-0.010	0.000	0.000	0.000	0.000
344	C	349	VAL	0	-0.009	-0.004	13.939	0.054	0.054	0.000	0.000	0.000	0.000
345	C	350	PRO	0	-0.091	-0.049	12.958	-0.039	-0.039	0.000	0.000	0.000	0.000
346	C	351	PRO	-1	-0.935	-0.949	11.404	-0.702	-0.702	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(C:401:1RA)