FMO DATABASE

FMODB ID: XRL8X

Calculation Name: 4KIN-C-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: C

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	-5785582.958683
FMO2-HF: Nuclear repulsion	5644668.573625
FMO2-HF: Total energy	-140914.385058
FMO2-MP2: Total energy	-141324.216767

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.
-117.753	-76.157	78.904	-34.951	-85.555	0.070

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

Summations of interaction energy for fragment #347(C: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.
-117.753	-76.157	78.904	-34.951	-85.555	-0.07

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.070 / q_NPA : -0.030

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	0.866	0.912	15.364	0.611	0.611	0.000	0.000	0.000	0.000
2	C	7	THR	0	0.093	0.065	18.430	0.016	0.016	0.000	0.000	0.000	0.000
3	C	8	PHE	0	0.032	0.025	12.929	-0.056	-0.056	0.000	0.000	0.000	0.000
4	C	9	TYR	0	-0.069	-0.036	14.111	0.095	0.095	0.000	0.000	0.000	0.000
5	C	10	ARG	1	0.935	0.969	15.887	0.043	0.043	0.000	0.000	0.000	0.000
6	C	11	GLN	0	0.042	0.012	14.568	-0.081	-0.081	0.000	0.000	0.000	0.000
7	C	12	GLU	-1	-0.843	-0.879	16.157	0.423	0.423	0.000	0.000	0.000	0.000
8	C	13	LEU	0	0.006	-0.002	11.917	-0.006	-0.006	0.000	0.000	0.000	0.000
9	C	14	ASN	0	-0.004	-0.022	11.635	0.167	0.167	0.000	0.000	0.000	0.000
10	C	15	LYS	1	0.826	0.894	15.086	-0.385	-0.385	0.000	0.000	0.000	0.000
11	C	16	THR	0	0.005	0.001	13.425	-0.099	-0.099	0.000	0.000	0.000	0.000
12	C	17	ILE	0	0.015	0.005	15.674	0.009	0.009	0.000	0.000	0.000	0.000
13	C	18	TRP	0	-0.008	0.007	6.610	-0.198	-0.198	0.000	0.000	0.000	0.000
14	C	19	GLU	-1	-0.910	-0.978	12.682	-0.239	-0.239	0.000	0.000	0.000	0.000
15	C	20	VAL	0	0.014	0.010	9.640	-0.093	-0.093	0.000	0.000	0.000	0.000
16	C	21	PRO	0	-0.019	-0.007	11.331	0.083	0.083	0.000	0.000	0.000	0.000
17	C	22	GLU	-1	-0.896	-0.970	13.749	-0.467	-0.467	0.000	0.000	0.000	0.000
18	C	23	ARG	1	0.829	0.915	11.950	1.406	1.406	0.000	0.000	0.000	0.000
19	C	24	TYR	0	-0.049	-0.040	9.326	-0.108	-0.108	0.000	0.000	0.000	0.000
20	C	25	GLN	0	0.000	0.001	12.283	0.224	0.224	0.000	0.000	0.000	0.000
21	C	26	ASN	0	-0.045	-0.031	12.337	-0.162	-0.162	0.000	0.000	0.000	0.000
22	C	27	LEU	0	0.045	0.037	9.157	-0.038	-0.038	0.000	0.000	0.000	0.000
23	C	28	SER	0	-0.027	-0.018	8.510	0.143	0.143	0.000	0.000	0.000	0.000
24	C	29	PRO	0	-0.009	-0.011	7.948	0.348	0.348	0.000	0.000	0.000	0.000
25	C	30	VAL	0	0.238	0.201	6.218	-0.234	-0.234	0.000	0.000	0.000	0.000
26	C	31	GLY	0	0.227	0.288	3.834	1.031	2.430	0.109	-0.440	-1.068	0.003
27	C	32	SER	0	-0.230	-0.231	4.825	-2.380	-1.871	0.000	-0.027	-0.482	0.000
28	C	33	GLY	0	-0.240	-0.232	6.460	-2.935	-2.935	0.000	0.000	0.000	0.000
29	C	34	ALA	0	0.041	0.005	4.480	2.469	2.986	0.000	-0.020	-0.496	0.000
30	C	35	TYR	0	-0.056	-0.024	6.080	-0.582	-0.582	0.000	0.000	0.000	0.000
31	C	36	GLY	0	0.049	0.023	8.085	-0.949	-0.949	0.000	0.000	0.000	0.000
32	C	37	SER	0	-0.035	0.003	7.500	1.209	1.209	0.000	0.000	0.000	0.000
33	C	38	VAL	0	0.060	0.019	2.738	-5.375	-2.250	1.309	-1.154	-3.281	0.014
34	C	39	CYS	0	-0.071	-0.026	5.401	-0.556	-0.556	0.000	0.000	0.000	0.000
35	C	40	ALA	0	0.031	0.029	4.821	-0.582	-0.582	0.000	0.000	0.000	0.000
36	C	41	ALA	0	-0.002	-0.009	5.970	0.213	0.213	0.000	0.000	0.000	0.000
37	C	42	PHE	0	0.003	0.008	8.716	-0.424	-0.424	0.000	0.000	0.000	0.000
38	C	43	ASP	-1	-0.726	-0.847	10.272	-1.338	-1.338	0.000	0.000	0.000	0.000
39	C	44	THR	0	-0.031	-0.042	12.215	0.060	0.060	0.000	0.000	0.000	0.000
40	C	45	LYS	1	0.905	0.965	14.684	0.987	0.987	0.000	0.000	0.000	0.000
41	C	46	THR	0	-0.013	-0.023	12.306	0.055	0.055	0.000	0.000	0.000	0.000
42	C	47	GLY	0	-0.006	0.014	15.197	0.040	0.040	0.000	0.000	0.000	0.000
43	C	48	LEU	0	0.014	0.020	10.464	-0.022	-0.022	0.000	0.000	0.000	0.000
44	C	49	ARG	1	0.954	0.975	5.254	2.123	2.123	0.000	0.000	0.000	0.000
45	C	50	VAL	0	-0.001	-0.014	5.870	-0.420	-0.420	0.000	0.000	0.000	0.000
46	C	51	ALA	0	0.002	0.003	2.739	-0.751	1.556	1.420	-1.055	-2.672	0.008
47	C	52	VAL	0	0.002	-0.003	2.865	-4.391	-2.822	0.530	-0.775	-1.324	-0.008
48	C	53	LYS	1	0.820	0.882	2.545	-4.731	-0.754	4.034	-2.164	-5.848	0.019
49	C	54	LYS	1	0.819	0.920	3.759	-1.922	-1.827	0.006	0.060	-0.162	0.000
50	C	55	LEU	0	0.017	0.002	5.086	0.890	0.890	0.000	0.000	0.000	0.000
51	C	56	SER	0	-0.020	-0.021	8.058	0.128	0.128	0.000	0.000	0.000	0.000
52	C	57	ARG	1	0.864	0.915	11.534	-0.591	-0.591	0.000	0.000	0.000	0.000
53	C	58	PRO	0	0.065	0.050	10.584	0.029	0.029	0.000	0.000	0.000	0.000
54	C	59	PHE	0	0.070	0.019	12.411	-0.051	-0.051	0.000	0.000	0.000	0.000
55	C	60	GLN	0	0.018	0.016	15.773	0.092	0.092	0.000	0.000	0.000	0.000
56	C	61	SER	0	0.018	0.014	16.878	0.017	0.017	0.000	0.000	0.000	0.000
57	C	62	ILE	0	0.083	0.036	16.557	-0.058	-0.058	0.000	0.000	0.000	0.000
58	C	63	ILE	0	0.022	0.019	13.448	-0.086	-0.086	0.000	0.000	0.000	0.000
59	C	64	HIS	0	-0.063	-0.044	12.417	-0.008	-0.008	0.000	0.000	0.000	0.000
60	C	65	ALA	0	0.029	0.027	11.697	-0.194	-0.194	0.000	0.000	0.000	0.000
61	C	66	LYS	1	0.833	0.920	11.358	0.146	0.146	0.000	0.000	0.000	0.000
62	C	67	ARG	1	0.730	0.784	8.387	-0.551	-0.551	0.000	0.000	0.000	0.000
63	C	68	THR	0	-0.049	-0.029	6.996	-0.537	-0.537	0.000	0.000	0.000	0.000
64	C	69	TYR	0	-0.006	0.011	7.484	-0.515	-0.515	0.000	0.000	0.000	0.000
65	C	70	ARG	1	0.753	0.843	5.003	0.570	0.570	0.000	0.000	0.000	0.000
66	C	71	GLU	-1	-0.758	-0.856	1.797	-24.652	-28.969	17.889	-5.865	-7.706	-0.065
67	C	72	LEU	0	-0.027	-0.009	3.259	-1.639	-0.703	0.066	-0.441	-0.562	-0.004
68	C	73	ARG	1	0.887	0.935	5.869	1.178	1.178	0.000	0.000	0.000	0.000
69	C	74	LEU	0	-0.009	0.003	2.566	-0.725	0.142	0.694	-0.283	-1.278	-0.001
70	C	75	LEU	0	-0.044	-0.023	2.040	-1.917	-0.290	5.472	-1.511	-5.587	0.002
71	C	76	LYS	1	0.765	0.859	4.499	1.494	1.581	0.000	-0.021	-0.067	0.000
72	C	77	HIS	0	-0.052	-0.021	7.458	0.109	0.109	0.000	0.000	0.000	0.000
73	C	78	MET	0	-0.081	-0.029	5.616	0.181	0.181	0.000	0.000	0.000	0.000
74	C	79	LYS	1	0.944	0.965	7.786	0.719	0.719	0.000	0.000	0.000	0.000
75	C	80	HIS	0	0.086	0.048	9.871	0.101	0.101	0.000	0.000	0.000	0.000
76	C	81	GLU	-1	-0.850	-0.926	10.325	-0.030	-0.030	0.000	0.000	0.000	0.000
77	C	82	ASN	0	-0.013	-0.007	11.031	-0.158	-0.158	0.000	0.000	0.000	0.000
78	C	83	VAL	0	-0.034	-0.010	5.714	0.705	0.705	0.000	0.000	0.000	0.000
79	C	84	ILE	0	-0.075	-0.020	2.511	-5.298	-2.286	1.853	-1.271	-3.595	0.014
80	C	85	GLY	0	0.080	0.040	5.154	-0.038	0.191	-0.001	-0.006	-0.222	0.000
81	C	86	LEU	0	-0.058	-0.034	4.788	-1.308	-1.091	-0.001	-0.009	-0.207	0.000
82	C	87	LEU	0	-0.017	-0.015	6.207	0.351	0.351	0.000	0.000	0.000	0.000
83	C	88	ASP	-1	-0.857	-0.929	6.939	-1.133	-1.133	0.000	0.000	0.000	0.000
84	C	89	VAL	0	-0.002	0.014	6.554	-0.642	-0.642	0.000	0.000	0.000	0.000
85	C	90	PHE	0	-0.026	-0.007	7.920	0.373	0.373	0.000	0.000	0.000	0.000
86	C	91	THR	0	0.010	-0.028	9.936	0.003	0.003	0.000	0.000	0.000	0.000
87	C	92	PRO	0	-0.009	0.002	12.747	0.001	0.001	0.000	0.000	0.000	0.000
88	C	93	ALA	0	-0.036	0.001	15.540	0.048	0.048	0.000	0.000	0.000	0.000
89	C	94	ARG	1	0.950	0.968	17.753	0.262	0.262	0.000	0.000	0.000	0.000
90	C	95	SER	0	-0.008	-0.003	20.356	0.007	0.007	0.000	0.000	0.000	0.000
91	C	96	LEU	0	0.069	0.036	18.912	-0.020	-0.020	0.000	0.000	0.000	0.000
92	C	97	GLU	-1	-0.912	-0.968	20.224	-0.276	-0.276	0.000	0.000	0.000	0.000
93	C	98	GLU	-1	-0.958	-0.980	20.126	-0.229	-0.229	0.000	0.000	0.000	0.000
94	C	99	PHE	0	-0.082	-0.023	12.324	-0.007	-0.007	0.000	0.000	0.000	0.000
95	C	100	ASN	0	-0.041	-0.039	15.998	0.011	0.011	0.000	0.000	0.000	0.000
96	C	101	ASP	-1	-0.916	-0.955	12.144	0.003	0.003	0.000	0.000	0.000	0.000
97	C	102	VAL	0	0.033	0.013	6.971	-0.073	-0.073	0.000	0.000	0.000	0.000
98	C	103	TYR	0	0.024	0.028	6.391	0.451	0.451	0.000	0.000	0.000	0.000
99	C	104	LEU	0	0.024	0.015	2.085	-1.492	-0.798	2.825	-0.865	-2.655	0.000
100	C	105	VAL	0	0.027	0.015	2.586	-2.578	-1.007	1.025	-0.949	-1.647	-0.014
101	C	106	THR	0	0.060	0.042	2.216	-11.644	-7.542	6.047	-2.901	-7.248	-0.026
102	C	107	HIS	0	0.100	0.033	3.732	-0.128	0.341	-0.001	0.027	-0.496	0.000
103	C	108	LEU	0	-0.053	-0.017	2.074	-6.355	-4.387	3.436	-1.490	-3.914	0.004
104	C	109	MET	0	-0.024	0.003	2.246	-5.531	-4.273	3.957	-1.683	-3.532	-0.023
105	C	110	GLY	0	0.006	-0.007	3.314	-0.042	0.975	0.070	-0.364	-0.723	0.003
106	C	111	ALA	0	-0.029	-0.011	2.434	-3.989	-1.747	2.445	-1.749	-2.939	-0.006
107	C	112	ASP	-1	-0.800	-0.886	2.839	-1.769	0.387	1.592	-0.354	-3.393	-0.009
108	C	113	LEU	0	0.059	0.003	3.981	-0.794	-0.589	0.008	-0.029	-0.185	0.000
109	C	114	ASN	0	-0.002	0.001	6.316	-0.209	-0.209	0.000	0.000	0.000	0.000
110	C	115	ASN	0	-0.104	-0.059	3.806	-2.023	-1.561	0.003	-0.103	-0.363	-0.001
111	C	116	ILE	0	0.033	0.020	7.072	-0.029	-0.029	0.000	0.000	0.000	0.000
112	C	117	VAL	0	0.008	0.029	9.577	0.011	0.011	0.000	0.000	0.000	0.000
113	C	118	LYS	1	0.946	0.970	8.733	0.474	0.474	0.000	0.000	0.000	0.000
114	C	119	CYS	0	-0.085	-0.044	12.275	0.010	0.010	0.000	0.000	0.000	0.000
115	C	120	GLN	0	-0.049	-0.018	14.298	-0.012	-0.012	0.000	0.000	0.000	0.000
116	C	121	LYS	1	0.941	0.981	15.887	-0.158	-0.158	0.000	0.000	0.000	0.000
117	C	122	LEU	0	0.017	0.013	13.445	-0.044	-0.044	0.000	0.000	0.000	0.000
118	C	123	THR	0	-0.008	-0.013	17.826	0.030	0.030	0.000	0.000	0.000	0.000
119	C	124	ASP	-1	-0.740	-0.869	19.954	0.223	0.223	0.000	0.000	0.000	0.000
120	C	125	ASP	-1	-0.858	-0.904	21.657	0.056	0.056	0.000	0.000	0.000	0.000
121	C	126	HIS	0	0.048	0.020	13.453	0.010	0.010	0.000	0.000	0.000	0.000
122	C	127	VAL	0	-0.038	-0.029	17.031	0.055	0.055	0.000	0.000	0.000	0.000
123	C	128	GLN	0	-0.036	-0.021	18.218	0.059	0.059	0.000	0.000	0.000	0.000
124	C	129	PHE	0	0.076	0.048	15.081	0.091	0.091	0.000	0.000	0.000	0.000
125	C	130	LEU	0	-0.031	-0.012	12.088	0.072	0.072	0.000	0.000	0.000	0.000
126	C	131	ILE	0	-0.007	-0.026	14.892	0.170	0.170	0.000	0.000	0.000	0.000
127	C	132	TYR	0	-0.025	-0.018	16.943	0.102	0.102	0.000	0.000	0.000	0.000
128	C	133	GLN	0	0.020	0.007	13.061	-0.013	-0.013	0.000	0.000	0.000	0.000
129	C	134	ILE	0	-0.036	-0.010	11.992	0.154	0.154	0.000	0.000	0.000	0.000
130	C	135	LEU	0	-0.003	-0.012	12.677	0.112	0.112	0.000	0.000	0.000	0.000
131	C	136	ARG	1	0.835	0.923	14.833	-0.138	-0.138	0.000	0.000	0.000	0.000
132	C	137	GLY	0	0.019	0.006	10.897	-0.070	-0.070	0.000	0.000	0.000	0.000
133	C	138	LEU	0	-0.055	-0.043	9.355	0.017	0.017	0.000	0.000	0.000	0.000
134	C	139	LYS	1	0.869	0.932	11.372	-0.328	-0.328	0.000	0.000	0.000	0.000
135	C	140	TYR	0	0.046	0.049	8.942	-0.103	-0.103	0.000	0.000	0.000	0.000
136	C	141	ILE	0	0.017	0.014	6.248	-0.120	-0.120	0.000	0.000	0.000	0.000
137	C	142	HIS	0	-0.069	-0.057	9.159	-0.251	-0.251	0.000	0.000	0.000	0.000
138	C	143	SER	0	-0.060	-0.021	11.989	-0.115	-0.115	0.000	0.000	0.000	0.000
139	C	144	ALA	0	0.009	0.004	9.971	-0.069	-0.069	0.000	0.000	0.000	0.000
140	C	145	ASP	-1	-0.982	-0.993	11.777	-0.069	-0.069	0.000	0.000	0.000	0.000
141	C	146	ILE	0	-0.017	0.012	5.829	-0.140	-0.140	0.000	0.000	0.000	0.000
142	C	147	ILE	0	-0.010	-0.018	8.719	0.178	0.178	0.000	0.000	0.000	0.000
143	C	148	HIS	0	-0.009	-0.015	6.316	-1.771	-1.771	0.000	0.000	0.000	0.000
144	C	149	ARG	1	0.850	0.918	7.550	-0.834	-0.834	0.000	0.000	0.000	0.000
145	C	150	ASP	-1	-0.876	-0.924	8.762	2.511	2.511	0.000	0.000	0.000	0.000
146	C	151	LEU	0	0.045	0.041	9.109	0.545	0.545	0.000	0.000	0.000	0.000
147	C	152	LYS	1	0.815	0.877	8.930	-3.985	-3.985	0.000	0.000	0.000	0.000
148	C	153	PRO	0	0.055	0.020	8.735	0.530	0.530	0.000	0.000	0.000	0.000
149	C	154	SER	0	0.006	-0.006	5.311	-0.461	-0.413	-0.001	-0.009	-0.038	0.000
150	C	155	ASN	0	-0.026	-0.005	3.896	-0.658	0.279	0.046	-0.248	-0.735	-0.002
151	C	156	LEU	0	0.004	0.018	5.630	0.436	0.591	-0.001	-0.011	-0.143	0.000
152	C	157	ALA	0	0.007	0.006	3.063	-1.401	-0.458	0.132	-0.245	-0.830	0.001
153	C	158	VAL	0	-0.011	-0.019	5.031	-0.564	-0.306	0.000	-0.011	-0.247	0.000
154	C	159	ASN	0	0.009	0.006	6.610	-0.371	-0.371	0.000	0.000	0.000	0.000
155	C	160	GLU	-1	-0.948	-0.990	8.353	-1.207	-1.207	0.000	0.000	0.000	0.000
156	C	161	ASP	-1	-0.937	-0.948	11.075	-0.512	-0.512	0.000	0.000	0.000	0.000
157	C	162	CYS	0	-0.096	-0.057	11.397	0.178	0.178	0.000	0.000	0.000	0.000
158	C	163	GLU	-1	-0.850	-0.900	10.466	-0.477	-0.477	0.000	0.000	0.000	0.000
159	C	164	LEU	0	-0.042	-0.039	8.601	-0.133	-0.133	0.000	0.000	0.000	0.000
160	C	165	LYS	1	0.845	0.911	6.066	0.579	0.579	0.000	0.000	0.000	0.000
161	C	166	ILE	0	-0.029	-0.009	5.885	0.573	0.573	0.000	0.000	0.000	0.000
162	C	167	LEU	0	-0.006	-0.005	2.508	-5.564	-0.124	3.139	-1.962	-6.617	0.012
163	C	168	ASP	-1	-0.891	-0.972	1.755	1.911	-1.207	16.040	-6.355	-6.567	0.031
164	C	169	PHE	0	0.001	-0.002	2.444	-7.680	-6.382	1.960	1.045	-4.303	-0.006
165	C	170	GLY	0	0.031	-0.012	2.526	-6.876	-4.852	1.148	-1.216	-1.955	-0.017
166	C	171	LEU	0	-0.015	0.002	2.428	-1.512	-0.240	1.655	-0.496	-2.431	0.001
167	C	172	ALA	0	0.005	0.003	5.328	0.312	0.351	-0.001	-0.001	-0.037	0.000
168	C	173	ARG	1	0.739	0.800	8.384	-0.713	-0.713	0.000	0.000	0.000	0.000
169	C	174	HIS	0	0.043	0.031	10.548	-0.180	-0.180	0.000	0.000	0.000	0.000
170	C	175	THR	0	0.097	0.017	9.276	-0.119	-0.119	0.000	0.000	0.000	0.000
171	C	176	ASP	-1	-0.874	-0.894	10.353	0.166	0.166	0.000	0.000	0.000	0.000
172	C	177	ASP	-1	-0.764	-0.813	13.219	0.541	0.541	0.000	0.000	0.000	0.000
173	C	178	GLU	-1	-0.818	-0.867	12.858	0.895	0.895	0.000	0.000	0.000	0.000
174	C	179	MET	0	-0.028	-0.017	15.631	0.062	0.062	0.000	0.000	0.000	0.000
175	C	180	THR	0	-0.074	-0.057	17.912	-0.050	-0.050	0.000	0.000	0.000	0.000
176	C	181	GLY	0	0.029	0.040	17.126	0.117	0.117	0.000	0.000	0.000	0.000
177	C	182	TYR	0	-0.034	-0.024	15.797	-0.044	-0.044	0.000	0.000	0.000	0.000
178	C	183	VAL	0	-0.010	0.003	18.656	0.068	0.068	0.000	0.000	0.000	0.000
179	C	184	ALA	0	0.039	0.008	16.233	0.048	0.048	0.000	0.000	0.000	0.000
180	C	185	THR	0	-0.038	-0.022	13.003	-0.170	-0.170	0.000	0.000	0.000	0.000
181	C	186	ARG	1	0.928	0.953	16.519	-0.880	-0.880	0.000	0.000	0.000	0.000
182	C	187	TRP	0	-0.069	-0.024	14.706	-0.056	-0.056	0.000	0.000	0.000	0.000
183	C	188	TYR	0	0.004	-0.029	13.247	-0.002	-0.002	0.000	0.000	0.000	0.000
184	C	189	ARG	1	0.883	0.957	12.960	-1.389	-1.389	0.000	0.000	0.000	0.000
185	C	190	ALA	0	0.075	0.033	17.045	-0.083	-0.083	0.000	0.000	0.000	0.000
186	C	191	PRO	0	-0.008	0.001	19.001	-0.009	-0.009	0.000	0.000	0.000	0.000
187	C	192	GLU	-1	-0.772	-0.882	19.713	0.546	0.546	0.000	0.000	0.000	0.000
188	C	193	ILE	0	-0.056	-0.015	15.202	-0.029	-0.029	0.000	0.000	0.000	0.000
189	C	194	MET	0	-0.094	-0.039	18.574	0.074	0.074	0.000	0.000	0.000	0.000
190	C	195	LEU	0	-0.026	-0.010	20.951	-0.024	-0.024	0.000	0.000	0.000	0.000
191	C	196	ASN	0	-0.014	-0.002	21.683	0.007	0.007	0.000	0.000	0.000	0.000
192	C	197	TRP	0	-0.010	-0.009	23.609	-0.041	-0.041	0.000	0.000	0.000	0.000
193	C	198	MET	0	-0.032	-0.009	23.737	0.013	0.013	0.000	0.000	0.000	0.000
194	C	199	HIS	0	-0.027	0.000	22.637	0.014	0.014	0.000	0.000	0.000	0.000
195	C	200	TYR	0	0.044	0.010	14.611	0.031	0.031	0.000	0.000	0.000	0.000
196	C	201	ASN	0	0.080	0.049	17.747	0.005	0.005	0.000	0.000	0.000	0.000
197	C	202	GLN	0	0.075	0.006	13.125	0.073	0.073	0.000	0.000	0.000	0.000
198	C	203	THR	0	-0.022	-0.015	14.451	0.114	0.114	0.000	0.000	0.000	0.000
199	C	204	VAL	0	-0.045	-0.020	13.375	0.034	0.034	0.000	0.000	0.000	0.000
200	C	205	ASP	-1	-0.680	-0.817	10.522	1.358	1.358	0.000	0.000	0.000	0.000
201	C	206	ILE	0	-0.022	0.001	13.495	0.095	0.095	0.000	0.000	0.000	0.000
202	C	207	TRP	0	0.001	0.008	16.686	-0.060	-0.060	0.000	0.000	0.000	0.000
203	C	208	SER	0	-0.029	-0.027	13.933	-0.020	-0.020	0.000	0.000	0.000	0.000
204	C	209	VAL	0	0.025	0.013	14.397	0.037	0.037	0.000	0.000	0.000	0.000
205	C	210	GLY	0	0.023	0.016	16.515	-0.068	-0.068	0.000	0.000	0.000	0.000
206	C	211	CYS	0	-0.071	-0.035	17.207	-0.067	-0.067	0.000	0.000	0.000	0.000
207	C	212	ILE	0	0.000	0.009	12.124	-0.044	-0.044	0.000	0.000	0.000	0.000
208	C	213	MET	0	0.038	0.034	15.299	-0.089	-0.089	0.000	0.000	0.000	0.000
209	C	214	ALA	0	-0.018	-0.014	17.884	-0.086	-0.086	0.000	0.000	0.000	0.000
210	C	215	GLU	-1	-0.828	-0.880	13.507	0.871	0.871	0.000	0.000	0.000	0.000
211	C	216	LEU	0	-0.016	-0.005	12.426	-0.083	-0.083	0.000	0.000	0.000	0.000
212	C	217	LEU	0	-0.003	0.004	16.192	-0.089	-0.089	0.000	0.000	0.000	0.000
213	C	218	THR	0	-0.085	-0.056	19.606	-0.053	-0.053	0.000	0.000	0.000	0.000
214	C	219	GLY	0	0.000	0.010	16.860	-0.042	-0.042	0.000	0.000	0.000	0.000
215	C	220	ARG	1	0.893	0.941	17.082	-0.322	-0.322	0.000	0.000	0.000	0.000
216	C	221	THR	0	0.010	0.014	15.732	0.002	0.002	0.000	0.000	0.000	0.000
217	C	222	LEU	0	0.029	0.020	17.885	-0.052	-0.052	0.000	0.000	0.000	0.000
218	C	223	PHE	0	0.002	-0.014	20.036	-0.060	-0.060	0.000	0.000	0.000	0.000
219	C	224	PRO	0	0.027	0.006	19.261	0.073	0.073	0.000	0.000	0.000	0.000
220	C	225	GLY	0	-0.002	0.003	20.531	-0.046	-0.046	0.000	0.000	0.000	0.000
221	C	226	THR	0	-0.051	-0.052	21.517	0.062	0.062	0.000	0.000	0.000	0.000
222	C	227	ASP	-1	-0.843	-0.919	23.617	0.555	0.555	0.000	0.000	0.000	0.000
223	C	228	HIS	0	0.050	-0.002	19.864	-0.012	-0.012	0.000	0.000	0.000	0.000
224	C	229	ILE	0	-0.038	-0.001	24.595	-0.022	-0.022	0.000	0.000	0.000	0.000
225	C	230	ASP	-1	-0.866	-0.934	25.904	0.484	0.484	0.000	0.000	0.000	0.000
226	C	231	GLN	0	0.014	0.004	20.835	0.004	0.004	0.000	0.000	0.000	0.000
227	C	232	LEU	0	0.015	0.012	24.587	-0.012	-0.012	0.000	0.000	0.000	0.000
228	C	233	LYS	1	0.918	0.961	27.018	-0.410	-0.410	0.000	0.000	0.000	0.000
229	C	234	LEU	0	-0.013	-0.005	23.969	-0.035	-0.035	0.000	0.000	0.000	0.000
230	C	235	ILE	0	0.031	0.023	22.860	-0.018	-0.018	0.000	0.000	0.000	0.000
231	C	236	LEU	0	0.001	-0.012	26.601	-0.028	-0.028	0.000	0.000	0.000	0.000
232	C	237	ARG	1	0.888	0.955	29.589	-0.405	-0.405	0.000	0.000	0.000	0.000
233	C	238	LEU	0	0.029	0.031	25.709	-0.021	-0.021	0.000	0.000	0.000	0.000
234	C	239	VAL	0	-0.010	-0.016	26.649	-0.023	-0.023	0.000	0.000	0.000	0.000
235	C	240	GLY	0	0.031	0.023	30.109	-0.022	-0.022	0.000	0.000	0.000	0.000
236	C	241	THR	0	-0.055	-0.027	31.556	0.017	0.017	0.000	0.000	0.000	0.000
237	C	242	PRO	0	0.005	-0.008	30.428	-0.010	-0.010	0.000	0.000	0.000	0.000
238	C	243	GLY	0	0.057	0.044	32.687	-0.015	-0.015	0.000	0.000	0.000	0.000
239	C	244	ALA	0	0.010	-0.015	34.905	0.002	0.002	0.000	0.000	0.000	0.000
240	C	245	GLU	-1	-0.937	-0.978	33.523	0.195	0.195	0.000	0.000	0.000	0.000
241	C	246	LEU	0	0.036	0.023	28.070	-0.003	-0.003	0.000	0.000	0.000	0.000
242	C	247	LEU	0	0.027	-0.002	31.758	0.003	0.003	0.000	0.000	0.000	0.000
243	C	248	LYS	1	0.905	0.952	34.059	-0.157	-0.157	0.000	0.000	0.000	0.000
244	C	249	LYS	1	0.776	0.869	28.850	-0.245	-0.245	0.000	0.000	0.000	0.000
245	C	250	ILE	0	-0.022	0.012	29.286	0.010	0.010	0.000	0.000	0.000	0.000
246	C	251	SER	0	0.048	0.023	29.413	-0.013	-0.013	0.000	0.000	0.000	0.000
247	C	252	SER	0	0.023	0.007	28.628	-0.014	-0.014	0.000	0.000	0.000	0.000
248	C	253	GLU	-1	-0.887	-0.961	30.760	0.194	0.194	0.000	0.000	0.000	0.000
249	C	254	SER	0	-0.003	0.008	30.220	0.004	0.004	0.000	0.000	0.000	0.000
250	C	255	ALA	0	0.043	0.016	28.651	0.008	0.008	0.000	0.000	0.000	0.000
251	C	256	ARG	1	0.905	0.946	30.631	-0.203	-0.203	0.000	0.000	0.000	0.000
252	C	257	ASN	0	-0.015	-0.001	33.894	-0.010	-0.010	0.000	0.000	0.000	0.000
253	C	258	TYR	0	0.018	0.020	30.634	-0.004	-0.004	0.000	0.000	0.000	0.000
254	C	259	ILE	0	-0.003	-0.006	30.264	0.001	0.001	0.000	0.000	0.000	0.000
255	C	260	GLN	0	-0.051	-0.037	33.984	-0.013	-0.013	0.000	0.000	0.000	0.000
256	C	261	SER	0	-0.072	-0.020	36.014	-0.009	-0.009	0.000	0.000	0.000	0.000
257	C	262	LEU	0	-0.044	-0.017	32.666	0.003	0.003	0.000	0.000	0.000	0.000
258	C	263	THR	0	-0.024	-0.016	37.312	-0.013	-0.013	0.000	0.000	0.000	0.000
259	C	264	GLN	0	-0.014	-0.018	37.863	0.018	0.018	0.000	0.000	0.000	0.000
260	C	265	MET	0	0.014	0.020	32.810	-0.013	-0.013	0.000	0.000	0.000	0.000
261	C	266	PRO	0	0.021	0.017	36.260	0.001	0.001	0.000	0.000	0.000	0.000
262	C	267	LYS	1	0.813	0.872	31.222	-0.271	-0.271	0.000	0.000	0.000	0.000
263	C	268	MET	0	-0.036	-0.001	31.522	-0.016	-0.016	0.000	0.000	0.000	0.000
264	C	269	ASN	0	-0.009	0.003	32.617	0.017	0.017	0.000	0.000	0.000	0.000
265	C	270	PHE	0	0.077	0.020	26.523	0.000	0.000	0.000	0.000	0.000	0.000
266	C	271	ALA	0	0.027	0.023	29.395	0.005	0.005	0.000	0.000	0.000	0.000
267	C	272	ASN	0	-0.055	-0.035	31.574	-0.017	-0.017	0.000	0.000	0.000	0.000
268	C	273	VAL	0	-0.031	-0.007	26.320	-0.001	-0.001	0.000	0.000	0.000	0.000
269	C	274	PHE	0	-0.024	-0.009	22.853	0.009	0.009	0.000	0.000	0.000	0.000
270	C	275	ILE	0	0.011	-0.001	26.901	-0.019	-0.019	0.000	0.000	0.000	0.000
271	C	276	GLY	0	-0.048	-0.024	27.744	0.001	0.001	0.000	0.000	0.000	0.000
272	C	277	ALA	0	-0.012	0.006	25.567	-0.011	-0.011	0.000	0.000	0.000	0.000
273	C	278	ASN	0	0.022	0.002	26.440	-0.010	-0.010	0.000	0.000	0.000	0.000
274	C	279	PRO	0	0.027	-0.003	28.044	0.023	0.023	0.000	0.000	0.000	0.000
275	C	280	LEU	0	0.009	0.007	28.692	0.013	0.013	0.000	0.000	0.000	0.000
276	C	281	ALA	0	0.052	0.029	24.082	0.022	0.022	0.000	0.000	0.000	0.000
277	C	282	VAL	0	-0.020	-0.015	25.608	0.036	0.036	0.000	0.000	0.000	0.000
278	C	283	ASP	-1	-0.823	-0.888	27.838	0.253	0.253	0.000	0.000	0.000	0.000
279	C	284	LEU	0	0.014	0.010	22.018	0.012	0.012	0.000	0.000	0.000	0.000
280	C	285	LEU	0	0.020	-0.009	21.435	0.033	0.033	0.000	0.000	0.000	0.000
281	C	286	GLU	-1	-0.821	-0.887	25.048	0.310	0.310	0.000	0.000	0.000	0.000
282	C	287	LYS	1	0.841	0.913	25.370	-0.249	-0.249	0.000	0.000	0.000	0.000
283	C	288	MET	0	-0.009	0.010	20.526	0.027	0.027	0.000	0.000	0.000	0.000
284	C	289	LEU	0	-0.063	-0.023	21.508	0.043	0.043	0.000	0.000	0.000	0.000
285	C	290	VAL	0	0.015	0.019	24.027	-0.033	-0.033	0.000	0.000	0.000	0.000
286	C	291	LEU	0	0.011	-0.011	24.206	0.034	0.034	0.000	0.000	0.000	0.000
287	C	292	ASP	-1	-0.823	-0.907	25.020	0.288	0.288	0.000	0.000	0.000	0.000
288	C	293	SER	0	0.052	0.014	21.093	-0.014	-0.014	0.000	0.000	0.000	0.000
289	C	294	ASP	-1	-0.808	-0.880	22.646	0.251	0.251	0.000	0.000	0.000	0.000
290	C	295	LYS	1	0.818	0.905	25.250	-0.230	-0.230	0.000	0.000	0.000	0.000
291	C	296	ARG	1	0.699	0.845	19.175	-0.548	-0.548	0.000	0.000	0.000	0.000
292	C	297	ILE	0	0.011	0.022	21.084	-0.015	-0.015	0.000	0.000	0.000	0.000
293	C	298	THR	0	0.062	0.010	18.856	0.054	0.054	0.000	0.000	0.000	0.000
294	C	299	ALA	0	0.067	0.023	15.125	-0.010	-0.010	0.000	0.000	0.000	0.000
295	C	300	ALA	0	0.022	0.004	17.251	-0.023	-0.023	0.000	0.000	0.000	0.000
296	C	301	GLN	0	-0.008	-0.006	19.585	-0.005	-0.005	0.000	0.000	0.000	0.000
297	C	302	ALA	0	-0.016	-0.014	19.602	-0.022	-0.022	0.000	0.000	0.000	0.000
298	C	303	LEU	0	-0.013	0.000	17.283	-0.009	-0.009	0.000	0.000	0.000	0.000
299	C	304	ALA	0	0.040	0.035	21.396	-0.032	-0.032	0.000	0.000	0.000	0.000
300	C	305	HIS	0	-0.113	-0.055	24.409	-0.023	-0.023	0.000	0.000	0.000	0.000
301	C	306	ALA	0	0.034	0.001	26.309	-0.004	-0.004	0.000	0.000	0.000	0.000
302	C	307	TYR	0	-0.104	-0.083	21.650	-0.008	-0.008	0.000	0.000	0.000	0.000
303	C	308	PHE	0	0.013	0.000	20.726	0.014	0.014	0.000	0.000	0.000	0.000
304	C	309	ALA	0	-0.016	0.004	25.183	-0.017	-0.017	0.000	0.000	0.000	0.000
305	C	310	GLN	0	-0.036	-0.022	25.490	-0.018	-0.018	0.000	0.000	0.000	0.000
306	C	311	TYR	0	-0.068	-0.058	20.500	-0.017	-0.017	0.000	0.000	0.000	0.000
307	C	312	HIS	0	-0.100	-0.060	22.851	-0.021	-0.021	0.000	0.000	0.000	0.000
308	C	313	ASP	-1	-0.823	-0.908	23.345	-0.025	-0.025	0.000	0.000	0.000	0.000
309	C	314	PRO	0	-0.091	-0.038	23.121	0.011	0.011	0.000	0.000	0.000	0.000
310	C	315	ASP	-1	-0.966	-0.973	23.473	-0.001	-0.001	0.000	0.000	0.000	0.000
311	C	316	ASP	-1	-0.891	-0.945	20.281	-0.064	-0.064	0.000	0.000	0.000	0.000
312	C	317	GLU	-1	-0.797	-0.876	18.278	0.248	0.248	0.000	0.000	0.000	0.000
313	C	318	PRO	0	0.006	0.016	15.735	0.019	0.019	0.000	0.000	0.000	0.000
314	C	319	VAL	0	-0.028	-0.028	15.226	0.081	0.081	0.000	0.000	0.000	0.000
315	C	320	ALA	0	-0.021	-0.019	11.928	-0.042	-0.042	0.000	0.000	0.000	0.000
316	C	321	ASP	-1	-0.880	-0.926	13.972	-0.248	-0.248	0.000	0.000	0.000	0.000
317	C	322	PRO	0	-0.048	-0.042	14.466	-0.005	-0.005	0.000	0.000	0.000	0.000
318	C	323	TYR	0	0.017	0.013	7.234	-0.077	-0.077	0.000	0.000	0.000	0.000
319	C	324	ASP	-1	-0.864	-0.902	13.231	-0.356	-0.356	0.000	0.000	0.000	0.000
320	C	325	GLN	0	0.063	0.015	10.146	-0.175	-0.175	0.000	0.000	0.000	0.000
321	C	326	SER	0	-0.049	-0.042	12.526	0.013	0.013	0.000	0.000	0.000	0.000
322	C	327	PHE	0	-0.019	-0.011	8.315	0.069	0.069	0.000	0.000	0.000	0.000
323	C	328	GLU	-1	-0.642	-0.793	9.254	-0.604	-0.604	0.000	0.000	0.000	0.000
324	C	329	SER	0	-0.092	-0.029	13.461	0.066	0.066	0.000	0.000	0.000	0.000
325	C	330	ARG	1	0.914	0.962	16.163	0.415	0.415	0.000	0.000	0.000	0.000
326	C	331	ASP	-1	-0.898	-0.943	17.126	-0.123	-0.123	0.000	0.000	0.000	0.000
327	C	332	LEU	0	-0.037	-0.019	16.998	0.007	0.007	0.000	0.000	0.000	0.000
328	C	333	LEU	0	-0.002	-0.010	19.446	0.023	0.023	0.000	0.000	0.000	0.000
329	C	334	ILE	0	-0.029	-0.019	18.231	-0.044	-0.044	0.000	0.000	0.000	0.000
330	C	335	ASP	-1	-0.877	-0.947	18.272	-0.267	-0.267	0.000	0.000	0.000	0.000
331	C	336	GLU	-1	-0.879	-0.925	19.621	-0.272	-0.272	0.000	0.000	0.000	0.000
332	C	337	TRP	0	-0.005	-0.005	13.561	-0.096	-0.096	0.000	0.000	0.000	0.000
333	C	338	LYS	1	0.921	0.979	14.608	0.158	0.158	0.000	0.000	0.000	0.000
334	C	339	SER	0	0.040	0.009	16.123	-0.063	-0.063	0.000	0.000	0.000	0.000
335	C	340	LEU	0	-0.014	0.007	14.643	-0.039	-0.039	0.000	0.000	0.000	0.000
336	C	341	THR	0	-0.031	-0.036	10.558	-0.141	-0.141	0.000	0.000	0.000	0.000
337	C	342	TYR	0	0.017	-0.004	12.923	-0.104	-0.104	0.000	0.000	0.000	0.000
338	C	343	ASP	-1	-0.870	-0.935	15.507	-0.585	-0.585	0.000	0.000	0.000	0.000
339	C	344	GLU	-1	-0.919	-0.949	11.056	-1.012	-1.012	0.000	0.000	0.000	0.000
340	C	345	VAL	0	-0.023	-0.005	10.418	-0.102	-0.102	0.000	0.000	0.000	0.000
341	C	346	ILE	0	-0.042	-0.015	12.619	0.003	0.003	0.000	0.000	0.000	0.000
342	C	347	SER	0	-0.040	-0.019	15.322	0.008	0.008	0.000	0.000	0.000	0.000
343	C	348	PHE	0	-0.035	-0.007	10.413	-0.007	-0.007	0.000	0.000	0.000	0.000
344	C	349	VAL	0	-0.018	-0.007	13.808	0.065	0.065	0.000	0.000	0.000	0.000
345	C	350	PRO	0	-0.089	-0.042	12.628	-0.039	-0.039	0.000	0.000	0.000	0.000
346	C	351	PRO	-1	-0.934	-0.953	11.132	-0.899	-0.899	0.000	0.000	0.000	0.000

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