FMO DATABASE

FMODB ID: P9R2X

Calculation Name: 4KIQ-C-Xray9

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

Ligand of Interest (LOI): 1RA

Structure Source: PDB

PDB ID: 4KIQ

Chain ID: C

ChEMBL ID: CHEMBL260

UniProt ID: Q16539

Base Structure: X-ray

Registration Date: 2017-05-17

Reference:

DOI:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	347
LigandResidueName	1RA
LigandFragmentNumber	347
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5790415.349686
FMO2-HF: Nuclear repulsion	5650112.051196
FMO2-HF: Total energy	-140303.29849
FMO2-MP2: Total energy	-140713.108841

3D Structure Molmil

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.
-105.249	-61.413	73.262	-33.315	-83.788	0.047

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.
-105.249	-61.413	73.262	-33.315	-83.788	-0.047

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 : -0.045 / q_NPA : -0.004

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
1	C	6	PRO	1	0.862	0.908	15.628	0.596	0.596	0.000	0.000	0.000	0.000
2	C	7	THR	0	0.093	0.063	18.703	0.003	0.003	0.000	0.000	0.000	0.000
3	C	8	PHE	0	0.032	0.022	13.131	-0.039	-0.039	0.000	0.000	0.000	0.000
4	C	9	TYR	0	-0.057	-0.034	14.284	0.090	0.090	0.000	0.000	0.000	0.000
5	C	10	ARG	1	0.947	0.984	15.919	0.209	0.209	0.000	0.000	0.000	0.000
6	C	11	GLN	0	0.049	0.011	14.428	0.069	0.069	0.000	0.000	0.000	0.000
7	C	12	GLU	-1	-0.975	-0.973	16.116	-0.018	-0.018	0.000	0.000	0.000	0.000
8	C	13	LEU	0	0.023	0.006	11.045	0.023	0.023	0.000	0.000	0.000	0.000
9	C	14	ASN	0	-0.024	-0.025	9.252	0.016	0.016	0.000	0.000	0.000	0.000
10	C	15	LYS	1	0.956	0.988	12.655	-0.037	-0.037	0.000	0.000	0.000	0.000
11	C	16	THR	0	0.015	0.004	12.172	-0.028	-0.028	0.000	0.000	0.000	0.000
12	C	17	ILE	0	0.016	0.010	14.878	-0.001	-0.001	0.000	0.000	0.000	0.000
13	C	18	TRP	0	0.000	0.001	6.563	-0.074	-0.074	0.000	0.000	0.000	0.000
14	C	19	GLU	-1	-0.931	-0.983	12.804	-0.355	-0.355	0.000	0.000	0.000	0.000
15	C	20	VAL	0	0.009	0.005	9.605	-0.098	-0.098	0.000	0.000	0.000	0.000
16	C	21	PRO	0	-0.027	-0.009	11.359	0.102	0.102	0.000	0.000	0.000	0.000
17	C	22	GLU	-1	-0.882	-0.962	13.875	-0.440	-0.440	0.000	0.000	0.000	0.000
18	C	23	ARG	1	0.815	0.888	12.204	1.212	1.212	0.000	0.000	0.000	0.000
19	C	24	TYR	0	-0.047	-0.031	9.303	-0.072	-0.072	0.000	0.000	0.000	0.000
20	C	25	GLN	0	0.024	0.016	12.232	0.152	0.152	0.000	0.000	0.000	0.000
21	C	26	ASN	0	-0.039	-0.027	12.913	-0.086	-0.086	0.000	0.000	0.000	0.000
22	C	27	LEU	0	-0.001	0.012	9.703	0.022	0.022	0.000	0.000	0.000	0.000
23	C	28	SER	0	-0.012	-0.005	9.620	0.092	0.092	0.000	0.000	0.000	0.000
24	C	29	PRO	0	0.022	0.001	6.618	0.163	0.163	0.000	0.000	0.000	0.000
25	C	30	VAL	0	0.020	0.007	2.219	-2.661	-0.316	1.467	-1.057	-2.755	0.005
26	C	31	GLY	0	-0.001	0.017	2.557	-1.748	-0.552	2.018	-1.056	-2.158	-0.014
27	C	32	SER	0	-0.047	-0.028	3.172	0.089	0.753	0.210	-0.058	-0.816	-0.001
28	C	33	GLY	0	0.049	0.016	2.521	-3.321	-2.655	2.842	-1.255	-2.253	-0.010
29	C	34	ALA	0	0.034	0.028	3.297	1.762	1.425	0.085	0.821	-0.570	0.000
30	C	35	TYR	0	0.004	0.003	5.821	-0.569	-0.569	0.000	0.000	0.000	0.000
31	C	36	GLY	0	0.051	0.018	7.213	-0.717	-0.717	0.000	0.000	0.000	0.000
32	C	37	SER	0	-0.046	-0.016	5.435	0.891	0.891	0.000	0.000	0.000	0.000
33	C	38	VAL	0	0.035	0.016	2.688	-5.723	-1.439	1.631	-1.496	-4.420	0.015
34	C	39	CYS	0	-0.057	-0.009	4.663	-1.080	-0.802	-0.001	-0.019	-0.258	0.000
35	C	40	ALA	0	0.030	0.023	5.863	-0.249	-0.249	0.000	0.000	0.000	0.000
36	C	41	ALA	0	-0.012	-0.015	7.648	-0.033	-0.033	0.000	0.000	0.000	0.000
37	C	42	PHE	0	-0.002	0.005	9.834	-0.203	-0.203	0.000	0.000	0.000	0.000
38	C	43	ASP	-1	-0.728	-0.832	10.209	-1.168	-1.168	0.000	0.000	0.000	0.000
39	C	44	THR	0	-0.039	-0.038	12.156	0.070	0.070	0.000	0.000	0.000	0.000
40	C	45	LYS	1	0.913	0.969	14.667	0.829	0.829	0.000	0.000	0.000	0.000
41	C	46	THR	0	-0.012	-0.031	12.127	0.050	0.050	0.000	0.000	0.000	0.000
42	C	47	GLY	0	-0.005	0.013	14.984	0.044	0.044	0.000	0.000	0.000	0.000
43	C	48	LEU	0	0.015	0.018	9.939	0.008	0.008	0.000	0.000	0.000	0.000
44	C	49	ARG	1	0.943	0.974	7.890	0.517	0.517	0.000	0.000	0.000	0.000
45	C	50	VAL	0	0.000	-0.017	5.894	-0.341	-0.341	0.000	0.000	0.000	0.000
46	C	51	ALA	0	-0.003	0.006	2.611	-0.836	1.497	1.559	-1.156	-2.736	0.009
47	C	52	VAL	0	0.001	-0.004	2.814	-4.558	-2.985	0.599	-0.774	-1.398	-0.008
48	C	53	LYS	1	0.822	0.893	2.532	-6.706	-2.985	3.469	-1.854	-5.336	0.017
49	C	54	LYS	1	0.858	0.955	3.686	-0.907	-0.809	0.009	0.078	-0.185	0.000
50	C	55	LEU	0	0.011	-0.002	5.345	0.651	0.651	0.000	0.000	0.000	0.000
51	C	56	SER	0	-0.022	-0.021	8.203	-0.061	-0.061	0.000	0.000	0.000	0.000
52	C	57	ARG	1	0.866	0.919	11.686	-0.066	-0.066	0.000	0.000	0.000	0.000
53	C	58	PRO	0	0.055	0.041	10.675	0.054	0.054	0.000	0.000	0.000	0.000
54	C	59	PHE	0	0.070	0.022	12.605	-0.015	-0.015	0.000	0.000	0.000	0.000
55	C	60	GLN	0	0.033	0.020	15.956	0.085	0.085	0.000	0.000	0.000	0.000
56	C	61	SER	0	0.029	0.013	16.540	0.034	0.034	0.000	0.000	0.000	0.000
57	C	62	ILE	0	0.088	0.041	16.331	-0.052	-0.052	0.000	0.000	0.000	0.000
58	C	63	ILE	0	0.021	0.021	13.167	-0.071	-0.071	0.000	0.000	0.000	0.000
59	C	64	HIS	0	-0.083	-0.057	12.157	0.013	0.013	0.000	0.000	0.000	0.000
60	C	65	ALA	0	0.030	0.038	11.666	-0.160	-0.160	0.000	0.000	0.000	0.000
61	C	66	LYS	1	0.821	0.898	11.453	0.177	0.177	0.000	0.000	0.000	0.000
62	C	67	ARG	1	0.831	0.902	7.578	-0.140	-0.140	0.000	0.000	0.000	0.000
63	C	68	THR	0	-0.005	-0.006	6.975	-0.398	-0.398	0.000	0.000	0.000	0.000
64	C	69	TYR	0	0.002	0.020	7.597	-0.370	-0.370	0.000	0.000	0.000	0.000
65	C	70	ARG	1	0.788	0.861	5.054	0.625	0.625	0.000	0.000	0.000	0.000
66	C	71	GLU	-1	-0.798	-0.896	1.989	-20.328	-19.352	9.624	-4.130	-6.470	-0.049
67	C	72	LEU	0	-0.009	0.001	3.437	-1.408	-0.707	0.027	-0.329	-0.400	-0.003
68	C	73	ARG	1	0.880	0.932	6.032	0.968	0.968	0.000	0.000	0.000	0.000
69	C	74	LEU	0	0.010	0.010	2.611	-0.839	0.096	0.551	-0.286	-1.200	0.000
70	C	75	LEU	0	-0.030	-0.019	2.052	-2.186	-0.365	4.493	-1.219	-5.095	0.001
71	C	76	LYS	1	0.781	0.873	4.728	1.407	1.478	-0.001	-0.011	-0.059	0.000
72	C	77	HIS	0	-0.051	-0.017	7.732	0.100	0.100	0.000	0.000	0.000	0.000
73	C	78	MET	0	-0.064	-0.022	4.895	0.223	0.223	0.000	0.000	0.000	0.000
74	C	79	LYS	1	0.936	0.961	7.621	0.571	0.571	0.000	0.000	0.000	0.000
75	C	80	HIS	0	0.084	0.041	9.906	0.086	0.086	0.000	0.000	0.000	0.000
76	C	81	GLU	-1	-0.838	-0.916	10.308	0.170	0.170	0.000	0.000	0.000	0.000
77	C	82	ASN	0	-0.010	0.005	10.896	-0.146	-0.146	0.000	0.000	0.000	0.000
78	C	83	VAL	0	-0.039	-0.009	5.680	0.653	0.653	0.000	0.000	0.000	0.000
79	C	84	ILE	0	-0.077	-0.019	2.388	-4.899	-2.660	2.684	-1.296	-3.627	0.015
80	C	85	GLY	0	0.080	0.037	4.982	-0.361	-0.154	-0.001	-0.006	-0.201	0.000
81	C	86	LEU	0	-0.065	-0.035	4.878	-0.768	-0.768	0.000	0.000	0.000	0.000
82	C	87	LEU	0	-0.018	-0.016	6.492	0.311	0.311	0.000	0.000	0.000	0.000
83	C	88	ASP	-1	-0.851	-0.932	7.266	-1.091	-1.091	0.000	0.000	0.000	0.000
84	C	89	VAL	0	-0.008	0.014	6.645	-0.631	-0.631	0.000	0.000	0.000	0.000
85	C	90	PHE	0	-0.022	-0.001	7.996	0.342	0.342	0.000	0.000	0.000	0.000
86	C	91	THR	0	0.007	-0.027	10.167	-0.033	-0.033	0.000	0.000	0.000	0.000
87	C	92	PRO	0	-0.006	0.002	12.924	0.022	0.022	0.000	0.000	0.000	0.000
88	C	93	ALA	0	-0.042	-0.005	15.646	0.061	0.061	0.000	0.000	0.000	0.000
89	C	94	ARG	1	0.941	0.963	17.944	0.323	0.323	0.000	0.000	0.000	0.000
90	C	95	SER	0	0.006	0.006	20.507	0.012	0.012	0.000	0.000	0.000	0.000
91	C	96	LEU	0	0.060	0.034	19.194	-0.028	-0.028	0.000	0.000	0.000	0.000
92	C	97	GLU	-1	-0.919	-0.977	20.446	-0.325	-0.325	0.000	0.000	0.000	0.000
93	C	98	GLU	-1	-0.937	-0.968	20.633	-0.327	-0.327	0.000	0.000	0.000	0.000
94	C	99	PHE	0	-0.096	-0.032	12.602	-0.015	-0.015	0.000	0.000	0.000	0.000
95	C	100	ASN	0	-0.002	-0.015	16.173	0.019	0.019	0.000	0.000	0.000	0.000
96	C	101	ASP	-1	-0.945	-0.968	12.206	-0.352	-0.352	0.000	0.000	0.000	0.000
97	C	102	VAL	0	0.022	0.007	7.167	-0.035	-0.035	0.000	0.000	0.000	0.000
98	C	103	TYR	0	0.020	0.015	6.431	0.293	0.293	0.000	0.000	0.000	0.000
99	C	104	LEU	0	0.010	0.006	2.230	-1.478	-0.317	1.591	-0.588	-2.165	0.000
100	C	105	VAL	0	0.020	0.011	2.655	-2.821	-1.260	0.746	-0.863	-1.445	-0.012
101	C	106	THR	0	0.068	0.046	2.420	-9.989	-5.241	4.172	-2.465	-6.455	-0.020
102	C	107	HIS	0	0.091	0.031	3.862	-0.241	0.196	-0.001	0.004	-0.440	0.000
103	C	108	LEU	0	-0.023	-0.013	2.723	-6.539	-2.683	1.165	-1.517	-3.504	0.006
104	C	109	MET	0	-0.041	-0.005	2.527	-6.505	-4.576	2.309	-1.111	-3.127	-0.020
105	C	110	GLY	0	0.027	-0.004	3.044	1.199	1.665	0.015	-0.136	-0.346	0.000
106	C	111	ALA	0	-0.052	-0.015	2.872	-0.744	0.244	0.145	-0.343	-0.790	-0.002
107	C	112	ASP	-1	-0.802	-0.898	3.514	2.062	4.007	0.144	-0.723	-1.366	-0.003
108	C	113	LEU	0	0.044	0.008	4.945	-0.181	-0.078	-0.001	-0.007	-0.095	0.000
109	C	114	ASN	0	-0.071	-0.020	7.317	-0.337	-0.337	0.000	0.000	0.000	0.000
110	C	115	ASN	0	-0.057	-0.046	4.063	-1.676	-1.439	0.000	-0.024	-0.213	0.000
111	C	116	ILE	0	-0.034	-0.005	7.278	-0.163	-0.163	0.000	0.000	0.000	0.000
112	C	117	VAL	0	0.028	0.018	8.866	-0.080	-0.080	0.000	0.000	0.000	0.000
113	C	118	LYS	1	0.954	0.991	11.218	-0.918	-0.918	0.000	0.000	0.000	0.000
114	C	119	CYS	0	-0.082	-0.054	13.178	-0.058	-0.058	0.000	0.000	0.000	0.000
115	C	120	GLN	0	0.006	0.012	15.537	-0.037	-0.037	0.000	0.000	0.000	0.000
116	C	121	LYS	1	0.902	0.964	17.285	-0.261	-0.261	0.000	0.000	0.000	0.000
117	C	122	LEU	0	0.009	0.006	14.596	-0.033	-0.033	0.000	0.000	0.000	0.000
118	C	123	THR	0	-0.026	-0.018	19.172	0.005	0.005	0.000	0.000	0.000	0.000
119	C	124	ASP	-1	-0.733	-0.868	20.596	0.292	0.292	0.000	0.000	0.000	0.000
120	C	125	ASP	-1	-0.842	-0.897	21.291	0.174	0.174	0.000	0.000	0.000	0.000
121	C	126	HIS	0	0.060	0.038	13.441	0.021	0.021	0.000	0.000	0.000	0.000
122	C	127	VAL	0	-0.035	-0.033	17.041	0.043	0.043	0.000	0.000	0.000	0.000
123	C	128	GLN	0	-0.044	-0.022	18.252	0.047	0.047	0.000	0.000	0.000	0.000
124	C	129	PHE	0	0.056	0.040	14.843	0.074	0.074	0.000	0.000	0.000	0.000
125	C	130	LEU	0	-0.024	-0.009	11.668	0.060	0.060	0.000	0.000	0.000	0.000
126	C	131	ILE	0	-0.008	-0.026	14.967	0.144	0.144	0.000	0.000	0.000	0.000
127	C	132	TYR	0	0.022	0.017	17.097	0.088	0.088	0.000	0.000	0.000	0.000
128	C	133	GLN	0	0.020	-0.004	12.867	0.003	0.003	0.000	0.000	0.000	0.000
129	C	134	ILE	0	-0.041	-0.015	11.940	0.144	0.144	0.000	0.000	0.000	0.000
130	C	135	LEU	0	-0.011	-0.016	12.475	0.108	0.108	0.000	0.000	0.000	0.000
131	C	136	ARG	1	0.837	0.920	14.902	-0.269	-0.269	0.000	0.000	0.000	0.000
132	C	137	GLY	0	0.012	0.003	10.702	-0.065	-0.065	0.000	0.000	0.000	0.000
133	C	138	LEU	0	-0.022	-0.030	9.375	0.004	0.004	0.000	0.000	0.000	0.000
134	C	139	LYS	1	0.872	0.947	11.169	-0.386	-0.386	0.000	0.000	0.000	0.000
135	C	140	TYR	0	0.037	0.036	8.972	-0.102	-0.102	0.000	0.000	0.000	0.000
136	C	141	ILE	0	0.003	0.000	6.249	-0.127	-0.127	0.000	0.000	0.000	0.000
137	C	142	HIS	0	-0.064	-0.060	9.006	-0.254	-0.254	0.000	0.000	0.000	0.000
138	C	143	SER	0	-0.055	-0.006	11.899	-0.108	-0.108	0.000	0.000	0.000	0.000
139	C	144	ALA	0	0.011	0.010	9.899	-0.063	-0.063	0.000	0.000	0.000	0.000
140	C	145	ASP	-1	-0.973	-0.984	11.788	-0.065	-0.065	0.000	0.000	0.000	0.000
141	C	146	ILE	0	-0.053	-0.004	5.738	-0.154	-0.154	0.000	0.000	0.000	0.000
142	C	147	ILE	0	0.008	-0.011	8.712	0.155	0.155	0.000	0.000	0.000	0.000
143	C	148	HIS	0	-0.035	-0.035	6.377	-1.662	-1.662	0.000	0.000	0.000	0.000
144	C	149	ARG	1	0.852	0.904	7.569	-0.426	-0.426	0.000	0.000	0.000	0.000
145	C	150	ASP	-1	-0.863	-0.936	8.813	1.879	1.879	0.000	0.000	0.000	0.000
146	C	151	LEU	0	0.026	0.028	8.954	0.488	0.488	0.000	0.000	0.000	0.000
147	C	152	LYS	1	0.873	0.925	7.649	-3.065	-3.065	0.000	0.000	0.000	0.000
148	C	153	PRO	0	0.065	0.024	10.268	0.471	0.471	0.000	0.000	0.000	0.000
149	C	154	SER	0	-0.019	-0.019	5.504	0.103	0.103	0.000	0.000	0.000	0.000
150	C	155	ASN	0	-0.010	0.007	5.397	-0.088	-0.088	0.000	0.000	0.000	0.000
151	C	156	LEU	0	0.008	0.017	6.968	0.850	0.850	0.000	0.000	0.000	0.000
152	C	157	ALA	0	0.004	0.006	2.934	-1.532	-0.658	0.285	-0.313	-0.845	0.002
153	C	158	VAL	0	-0.010	-0.019	4.658	0.047	0.247	0.000	-0.010	-0.189	0.000
154	C	159	ASN	0	-0.029	-0.022	5.598	-0.660	-0.660	0.000	0.000	0.000	0.000
155	C	160	GLU	-1	-0.984	-1.001	7.729	-0.292	-0.292	0.000	0.000	0.000	0.000
156	C	161	ASP	-1	-0.867	-0.917	10.713	-0.272	-0.272	0.000	0.000	0.000	0.000
157	C	162	CYS	0	-0.116	-0.069	11.016	0.134	0.134	0.000	0.000	0.000	0.000
158	C	163	GLU	-1	-0.834	-0.887	10.559	-0.242	-0.242	0.000	0.000	0.000	0.000
159	C	164	LEU	0	-0.026	-0.023	8.466	-0.208	-0.208	0.000	0.000	0.000	0.000
160	C	165	LYS	1	0.845	0.903	5.862	0.164	0.164	0.000	0.000	0.000	0.000
161	C	166	ILE	0	-0.031	-0.005	5.936	0.438	0.438	0.000	0.000	0.000	0.000
162	C	167	LEU	0	-0.002	-0.003	2.481	-5.100	0.516	3.186	-2.069	-6.733	0.018
163	C	168	ASP	-1	-0.909	-0.988	1.682	2.346	-5.377	23.295	-8.574	-6.999	0.030
164	C	169	PHE	0	0.015	0.015	2.537	-6.575	-6.812	2.960	2.224	-4.947	-0.008
165	C	170	GLY	0	0.024	-0.012	2.672	-6.923	-4.683	0.937	-1.237	-1.940	-0.017
166	C	171	LEU	0	-0.057	-0.029	2.592	-1.620	0.010	1.050	-0.459	-2.220	0.002
167	C	172	ALA	0	0.022	0.014	5.241	0.116	0.150	-0.001	-0.001	-0.032	0.000
168	C	173	ARG	1	0.812	0.871	8.329	0.082	0.082	0.000	0.000	0.000	0.000
169	C	174	HIS	0	-0.039	-0.010	11.766	0.009	0.009	0.000	0.000	0.000	0.000
170	C	175	THR	0	0.012	-0.011	14.173	-0.007	-0.007	0.000	0.000	0.000	0.000
171	C	176	ASP	-1	-0.825	-0.889	11.475	0.430	0.430	0.000	0.000	0.000	0.000
172	C	177	ASP	-1	-0.804	-0.884	10.726	0.908	0.908	0.000	0.000	0.000	0.000
173	C	178	GLU	-1	-0.770	-0.852	12.784	0.702	0.702	0.000	0.000	0.000	0.000
174	C	179	MET	0	-0.033	-0.008	16.297	-0.028	-0.028	0.000	0.000	0.000	0.000
175	C	180	THR	0	-0.019	-0.026	12.504	-0.055	-0.055	0.000	0.000	0.000	0.000
176	C	181	GLY	0	-0.001	0.011	15.959	0.019	0.019	0.000	0.000	0.000	0.000
177	C	182	TYR	0	0.002	-0.006	17.077	-0.041	-0.041	0.000	0.000	0.000	0.000
178	C	183	VAL	0	-0.077	-0.031	17.069	-0.040	-0.040	0.000	0.000	0.000	0.000
179	C	184	ALA	0	-0.010	-0.007	12.995	0.004	0.004	0.000	0.000	0.000	0.000
180	C	185	THR	0	-0.040	-0.019	14.242	-0.006	-0.006	0.000	0.000	0.000	0.000
181	C	186	ARG	1	0.913	0.952	14.265	-0.518	-0.518	0.000	0.000	0.000	0.000
182	C	187	TRP	0	-0.080	-0.047	15.526	-0.027	-0.027	0.000	0.000	0.000	0.000
183	C	188	TYR	0	-0.023	-0.039	13.621	0.003	0.003	0.000	0.000	0.000	0.000
184	C	189	ARG	1	0.775	0.851	13.524	-1.022	-1.022	0.000	0.000	0.000	0.000
185	C	190	ALA	0	0.054	0.023	16.802	-0.077	-0.077	0.000	0.000	0.000	0.000
186	C	191	PRO	0	0.021	0.004	18.816	-0.018	-0.018	0.000	0.000	0.000	0.000
187	C	192	GLU	-1	-0.766	-0.876	19.563	0.459	0.459	0.000	0.000	0.000	0.000
188	C	193	ILE	0	-0.061	-0.035	14.719	-0.037	-0.037	0.000	0.000	0.000	0.000
189	C	194	MET	0	-0.008	0.021	18.972	0.004	0.004	0.000	0.000	0.000	0.000
190	C	195	LEU	0	-0.042	-0.029	21.078	-0.034	-0.034	0.000	0.000	0.000	0.000
191	C	196	ASN	0	-0.015	-0.005	20.299	-0.012	-0.012	0.000	0.000	0.000	0.000
192	C	197	TRP	0	-0.014	-0.018	22.208	-0.030	-0.030	0.000	0.000	0.000	0.000
193	C	198	MET	0	-0.043	-0.019	18.129	-0.028	-0.028	0.000	0.000	0.000	0.000
194	C	199	HIS	0	-0.012	0.017	21.044	-0.027	-0.027	0.000	0.000	0.000	0.000
195	C	200	TYR	0	-0.009	0.008	14.527	0.021	0.021	0.000	0.000	0.000	0.000
196	C	201	ASN	0	0.069	0.041	17.570	0.009	0.009	0.000	0.000	0.000	0.000
197	C	202	GLN	0	0.072	0.001	13.024	0.056	0.056	0.000	0.000	0.000	0.000
198	C	203	THR	0	-0.024	-0.009	14.179	0.115	0.115	0.000	0.000	0.000	0.000
199	C	204	VAL	0	-0.012	0.002	13.269	0.019	0.019	0.000	0.000	0.000	0.000
200	C	205	ASP	-1	-0.703	-0.834	10.413	1.266	1.266	0.000	0.000	0.000	0.000
201	C	206	ILE	0	-0.030	-0.004	13.396	0.100	0.100	0.000	0.000	0.000	0.000
202	C	207	TRP	0	0.008	0.019	16.578	-0.045	-0.045	0.000	0.000	0.000	0.000
203	C	208	SER	0	-0.010	-0.016	13.883	-0.021	-0.021	0.000	0.000	0.000	0.000
204	C	209	VAL	0	-0.003	-0.002	14.274	0.029	0.029	0.000	0.000	0.000	0.000
205	C	210	GLY	0	0.026	0.013	16.448	-0.051	-0.051	0.000	0.000	0.000	0.000
206	C	211	CYS	0	-0.056	-0.031	18.412	-0.064	-0.064	0.000	0.000	0.000	0.000
207	C	212	ILE	0	0.002	0.011	13.707	-0.033	-0.033	0.000	0.000	0.000	0.000
208	C	213	MET	0	0.027	0.026	17.119	-0.064	-0.064	0.000	0.000	0.000	0.000
209	C	214	ALA	0	-0.012	-0.009	19.296	-0.068	-0.068	0.000	0.000	0.000	0.000
210	C	215	GLU	-1	-0.851	-0.907	15.742	0.878	0.878	0.000	0.000	0.000	0.000
211	C	216	LEU	0	-0.007	0.003	13.904	-0.042	-0.042	0.000	0.000	0.000	0.000
212	C	217	LEU	0	0.012	0.016	17.855	-0.070	-0.070	0.000	0.000	0.000	0.000
213	C	218	THR	0	-0.077	-0.049	21.608	-0.046	-0.046	0.000	0.000	0.000	0.000
214	C	219	GLY	0	0.007	0.014	18.914	-0.037	-0.037	0.000	0.000	0.000	0.000
215	C	220	ARG	1	0.889	0.934	19.831	-0.410	-0.410	0.000	0.000	0.000	0.000
216	C	221	THR	0	0.006	0.015	17.323	-0.005	-0.005	0.000	0.000	0.000	0.000
217	C	222	LEU	0	0.030	0.027	19.719	-0.054	-0.054	0.000	0.000	0.000	0.000
218	C	223	PHE	0	0.009	-0.014	20.975	-0.056	-0.056	0.000	0.000	0.000	0.000
219	C	224	PRO	0	0.017	0.005	19.997	0.047	0.047	0.000	0.000	0.000	0.000
220	C	225	GLY	0	0.001	0.009	21.040	-0.042	-0.042	0.000	0.000	0.000	0.000
221	C	226	THR	0	-0.042	-0.053	20.810	0.038	0.038	0.000	0.000	0.000	0.000
222	C	227	ASP	-1	-0.868	-0.935	21.957	0.381	0.381	0.000	0.000	0.000	0.000
223	C	228	HIS	0	0.013	0.002	21.593	0.032	0.032	0.000	0.000	0.000	0.000
224	C	229	ILE	0	-0.014	-0.001	23.766	-0.004	-0.004	0.000	0.000	0.000	0.000
225	C	230	ASP	-1	-0.809	-0.903	25.152	0.389	0.389	0.000	0.000	0.000	0.000
226	C	231	GLN	0	0.019	0.005	20.768	0.002	0.002	0.000	0.000	0.000	0.000
227	C	232	LEU	0	0.043	0.017	23.913	0.001	0.001	0.000	0.000	0.000	0.000
228	C	233	LYS	1	0.911	0.969	26.718	-0.339	-0.339	0.000	0.000	0.000	0.000
229	C	234	LEU	0	-0.062	-0.036	24.069	-0.025	-0.025	0.000	0.000	0.000	0.000
230	C	235	ILE	0	0.030	0.022	22.659	-0.007	-0.007	0.000	0.000	0.000	0.000
231	C	236	LEU	0	-0.017	-0.020	26.809	-0.019	-0.019	0.000	0.000	0.000	0.000
232	C	237	ARG	1	0.896	0.971	30.207	-0.308	-0.308	0.000	0.000	0.000	0.000
233	C	238	LEU	0	0.019	0.017	27.085	-0.017	-0.017	0.000	0.000	0.000	0.000
234	C	239	VAL	0	-0.002	-0.013	26.460	-0.018	-0.018	0.000	0.000	0.000	0.000
235	C	240	GLY	0	0.013	0.020	29.917	-0.019	-0.019	0.000	0.000	0.000	0.000
236	C	241	THR	0	-0.030	-0.024	31.378	0.011	0.011	0.000	0.000	0.000	0.000
237	C	242	PRO	0	0.001	-0.010	30.138	-0.006	-0.006	0.000	0.000	0.000	0.000
238	C	243	GLY	0	0.060	0.043	32.365	-0.014	-0.014	0.000	0.000	0.000	0.000
239	C	244	ALA	0	0.001	-0.019	34.275	0.000	0.000	0.000	0.000	0.000	0.000
240	C	245	GLU	-1	-0.952	-0.984	32.825	0.174	0.174	0.000	0.000	0.000	0.000
241	C	246	LEU	0	0.043	0.026	27.344	-0.004	-0.004	0.000	0.000	0.000	0.000
242	C	247	LEU	0	0.021	-0.003	31.066	0.000	0.000	0.000	0.000	0.000	0.000
243	C	248	LYS	1	0.895	0.947	33.353	-0.138	-0.138	0.000	0.000	0.000	0.000
244	C	249	LYS	1	0.829	0.912	28.574	-0.214	-0.214	0.000	0.000	0.000	0.000
245	C	250	ILE	0	-0.025	0.018	28.442	0.004	0.004	0.000	0.000	0.000	0.000
246	C	251	SER	0	0.016	0.009	28.293	-0.012	-0.012	0.000	0.000	0.000	0.000
247	C	252	SER	0	0.038	0.004	27.593	-0.013	-0.013	0.000	0.000	0.000	0.000
248	C	253	GLU	-1	-0.901	-0.966	29.688	0.145	0.145	0.000	0.000	0.000	0.000
249	C	254	SER	0	0.043	0.015	29.661	-0.001	-0.001	0.000	0.000	0.000	0.000
250	C	255	ALA	0	0.014	0.011	27.816	0.009	0.009	0.000	0.000	0.000	0.000
251	C	256	ARG	1	0.933	0.972	29.796	-0.148	-0.148	0.000	0.000	0.000	0.000
252	C	257	ASN	0	-0.005	0.004	32.960	-0.005	-0.005	0.000	0.000	0.000	0.000
253	C	258	TYR	0	0.005	0.011	29.571	0.006	0.006	0.000	0.000	0.000	0.000
254	C	259	ILE	0	0.006	-0.010	29.545	0.005	0.005	0.000	0.000	0.000	0.000
255	C	260	GLN	0	-0.024	-0.014	33.265	0.003	0.003	0.000	0.000	0.000	0.000
256	C	261	SER	0	-0.057	-0.025	35.415	-0.010	-0.010	0.000	0.000	0.000	0.000
257	C	262	LEU	0	-0.062	-0.007	31.421	0.003	0.003	0.000	0.000	0.000	0.000
258	C	263	THR	0	-0.049	-0.023	35.885	-0.011	-0.011	0.000	0.000	0.000	0.000
259	C	264	GLN	0	-0.001	-0.011	36.712	0.016	0.016	0.000	0.000	0.000	0.000
260	C	265	MET	0	-0.007	-0.010	34.551	0.000	0.000	0.000	0.000	0.000	0.000
261	C	266	PRO	0	0.022	0.026	36.058	0.002	0.002	0.000	0.000	0.000	0.000
262	C	267	LYS	1	0.830	0.889	31.084	-0.263	-0.263	0.000	0.000	0.000	0.000
263	C	268	MET	0	-0.038	-0.001	32.966	-0.011	-0.011	0.000	0.000	0.000	0.000
264	C	269	ASN	0	0.006	0.006	33.474	0.017	0.017	0.000	0.000	0.000	0.000
265	C	270	PHE	0	0.068	0.023	26.704	0.002	0.002	0.000	0.000	0.000	0.000
266	C	271	ALA	0	0.025	0.018	31.109	0.008	0.008	0.000	0.000	0.000	0.000
267	C	272	ASN	0	-0.093	-0.055	33.372	-0.009	-0.009	0.000	0.000	0.000	0.000
268	C	273	VAL	0	-0.009	0.006	28.303	-0.004	-0.004	0.000	0.000	0.000	0.000
269	C	274	PHE	0	-0.016	-0.003	24.717	0.011	0.011	0.000	0.000	0.000	0.000
270	C	275	ILE	0	0.001	-0.005	28.676	-0.015	-0.015	0.000	0.000	0.000	0.000
271	C	276	GLY	0	-0.031	-0.021	29.697	0.007	0.007	0.000	0.000	0.000	0.000
272	C	277	ALA	0	-0.008	0.008	26.838	-0.005	-0.005	0.000	0.000	0.000	0.000
273	C	278	ASN	0	0.008	-0.011	27.019	-0.022	-0.022	0.000	0.000	0.000	0.000
274	C	279	PRO	0	0.032	0.003	29.091	0.018	0.018	0.000	0.000	0.000	0.000
275	C	280	LEU	0	0.013	0.007	29.137	0.009	0.009	0.000	0.000	0.000	0.000
276	C	281	ALA	0	0.042	0.025	25.117	0.018	0.018	0.000	0.000	0.000	0.000
277	C	282	VAL	0	-0.024	-0.017	26.637	0.031	0.031	0.000	0.000	0.000	0.000
278	C	283	ASP	-1	-0.820	-0.896	28.840	0.260	0.260	0.000	0.000	0.000	0.000
279	C	284	LEU	0	0.006	0.005	22.000	0.006	0.006	0.000	0.000	0.000	0.000
280	C	285	LEU	0	0.028	0.000	23.038	0.025	0.025	0.000	0.000	0.000	0.000
281	C	286	GLU	-1	-0.822	-0.896	25.204	0.299	0.299	0.000	0.000	0.000	0.000
282	C	287	LYS	1	0.832	0.911	25.175	-0.264	-0.264	0.000	0.000	0.000	0.000
283	C	288	MET	0	-0.008	0.004	20.431	0.022	0.022	0.000	0.000	0.000	0.000
284	C	289	LEU	0	-0.067	-0.022	21.687	0.033	0.033	0.000	0.000	0.000	0.000
285	C	290	VAL	0	0.017	0.019	23.973	-0.032	-0.032	0.000	0.000	0.000	0.000
286	C	291	LEU	0	0.020	-0.007	24.102	0.026	0.026	0.000	0.000	0.000	0.000
287	C	292	ASP	-1	-0.833	-0.914	24.836	0.251	0.251	0.000	0.000	0.000	0.000
288	C	293	SER	0	0.075	0.027	20.815	-0.002	-0.002	0.000	0.000	0.000	0.000
289	C	294	ASP	-1	-0.926	-0.954	22.354	0.226	0.226	0.000	0.000	0.000	0.000
290	C	295	LYS	1	0.824	0.911	24.858	-0.214	-0.214	0.000	0.000	0.000	0.000
291	C	296	ARG	1	0.689	0.843	18.987	-0.493	-0.493	0.000	0.000	0.000	0.000
292	C	297	ILE	0	0.004	0.016	20.988	-0.014	-0.014	0.000	0.000	0.000	0.000
293	C	298	THR	0	0.057	0.007	18.758	0.044	0.044	0.000	0.000	0.000	0.000
294	C	299	ALA	0	0.055	0.019	14.942	-0.007	-0.007	0.000	0.000	0.000	0.000
295	C	300	ALA	0	0.020	0.002	17.036	-0.015	-0.015	0.000	0.000	0.000	0.000
296	C	301	GLN	0	-0.005	-0.004	19.422	-0.004	-0.004	0.000	0.000	0.000	0.000
297	C	302	ALA	0	-0.016	-0.014	19.509	-0.022	-0.022	0.000	0.000	0.000	0.000
298	C	303	LEU	0	-0.011	-0.002	17.062	-0.005	-0.005	0.000	0.000	0.000	0.000
299	C	304	ALA	0	0.040	0.037	21.203	-0.027	-0.027	0.000	0.000	0.000	0.000
300	C	305	HIS	0	-0.106	-0.048	24.325	-0.022	-0.022	0.000	0.000	0.000	0.000
301	C	306	ALA	0	0.031	0.000	26.214	-0.001	-0.001	0.000	0.000	0.000	0.000
302	C	307	TYR	0	-0.106	-0.072	22.194	-0.004	-0.004	0.000	0.000	0.000	0.000
303	C	308	PHE	0	0.019	0.000	20.892	0.018	0.018	0.000	0.000	0.000	0.000
304	C	309	ALA	0	-0.017	0.005	25.120	-0.014	-0.014	0.000	0.000	0.000	0.000
305	C	310	GLN	0	-0.045	-0.011	25.062	-0.014	-0.014	0.000	0.000	0.000	0.000
306	C	311	TYR	0	-0.063	-0.072	20.415	-0.012	-0.012	0.000	0.000	0.000	0.000
307	C	312	HIS	0	-0.089	-0.044	22.712	-0.020	-0.020	0.000	0.000	0.000	0.000
308	C	313	ASP	-1	-0.810	-0.906	23.241	0.050	0.050	0.000	0.000	0.000	0.000
309	C	314	PRO	0	-0.081	-0.038	22.934	0.014	0.014	0.000	0.000	0.000	0.000
310	C	315	ASP	-1	-0.981	-0.979	23.427	0.056	0.056	0.000	0.000	0.000	0.000
311	C	316	ASP	-1	-0.903	-0.943	20.440	0.043	0.043	0.000	0.000	0.000	0.000
312	C	317	GLU	-1	-0.826	-0.917	18.008	0.307	0.307	0.000	0.000	0.000	0.000
313	C	318	PRO	0	-0.004	0.011	15.790	0.009	0.009	0.000	0.000	0.000	0.000
314	C	319	VAL	0	-0.039	-0.032	15.047	0.077	0.077	0.000	0.000	0.000	0.000
315	C	320	ALA	0	-0.019	-0.019	11.729	-0.034	-0.034	0.000	0.000	0.000	0.000
316	C	321	ASP	-1	-0.884	-0.928	13.773	-0.172	-0.172	0.000	0.000	0.000	0.000
317	C	322	PRO	0	-0.045	-0.039	14.388	-0.008	-0.008	0.000	0.000	0.000	0.000
318	C	323	TYR	0	0.009	0.012	7.473	-0.084	-0.084	0.000	0.000	0.000	0.000
319	C	324	ASP	-1	-0.859	-0.903	13.415	-0.319	-0.319	0.000	0.000	0.000	0.000
320	C	325	GLN	0	0.031	-0.006	10.235	-0.177	-0.177	0.000	0.000	0.000	0.000
321	C	326	SER	0	-0.016	-0.032	12.563	0.020	0.020	0.000	0.000	0.000	0.000
322	C	327	PHE	0	-0.014	-0.012	8.615	0.047	0.047	0.000	0.000	0.000	0.000
323	C	328	GLU	-1	-0.624	-0.756	9.262	-0.546	-0.546	0.000	0.000	0.000	0.000
324	C	329	SER	0	-0.052	-0.010	13.585	0.046	0.046	0.000	0.000	0.000	0.000
325	C	330	ARG	1	0.926	0.978	16.592	0.374	0.374	0.000	0.000	0.000	0.000
326	C	331	ASP	-1	-0.889	-0.934	17.100	-0.160	-0.160	0.000	0.000	0.000	0.000
327	C	332	LEU	0	-0.037	-0.020	17.260	0.008	0.008	0.000	0.000	0.000	0.000
328	C	333	LEU	0	0.003	-0.002	19.497	0.013	0.013	0.000	0.000	0.000	0.000
329	C	334	ILE	0	-0.034	-0.028	18.195	-0.037	-0.037	0.000	0.000	0.000	0.000
330	C	335	ASP	-1	-0.864	-0.933	18.197	-0.327	-0.327	0.000	0.000	0.000	0.000
331	C	336	GLU	-1	-0.857	-0.924	19.679	-0.289	-0.289	0.000	0.000	0.000	0.000
332	C	337	TRP	0	-0.029	-0.018	13.910	-0.073	-0.073	0.000	0.000	0.000	0.000
333	C	338	LYS	1	0.893	0.968	14.679	0.282	0.282	0.000	0.000	0.000	0.000
334	C	339	SER	0	0.038	0.004	16.159	-0.059	-0.059	0.000	0.000	0.000	0.000
335	C	340	LEU	0	-0.010	0.000	14.708	-0.030	-0.030	0.000	0.000	0.000	0.000
336	C	341	THR	0	-0.047	-0.042	10.611	-0.113	-0.113	0.000	0.000	0.000	0.000
337	C	342	TYR	0	0.026	0.000	13.092	-0.095	-0.095	0.000	0.000	0.000	0.000
338	C	343	ASP	-1	-0.869	-0.931	15.723	-0.553	-0.553	0.000	0.000	0.000	0.000
339	C	344	GLU	-1	-0.917	-0.954	11.281	-0.896	-0.896	0.000	0.000	0.000	0.000
340	C	345	VAL	0	-0.026	-0.003	10.644	-0.097	-0.097	0.000	0.000	0.000	0.000
341	C	346	ILE	0	-0.022	-0.010	12.843	0.004	0.004	0.000	0.000	0.000	0.000
342	C	347	SER	0	-0.050	-0.020	15.691	0.017	0.017	0.000	0.000	0.000	0.000
343	C	348	PHE	0	-0.031	-0.006	10.542	-0.010	-0.010	0.000	0.000	0.000	0.000
344	C	349	VAL	0	-0.011	-0.004	13.925	0.056	0.056	0.000	0.000	0.000	0.000
345	C	350	PRO	0	-0.089	-0.049	12.952	-0.039	-0.039	0.000	0.000	0.000	0.000
346	C	351	PRO	-1	-0.934	-0.948	11.382	-0.680	-0.680	0.000	0.000	0.000	0.000

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