FMO DATABASE

FMODB ID: P5MZP

Calculation Name: 3FC1-X-Xray12

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: 5-(2,6-dichlorophenyl)-2-[(2,4-difluorophenyl)sulfanyl]-6h-pyrimido[1,6-b]pyridazin-6-one

ligand 3-letter code: 52P

PDB ID: 3FC1

Chain ID: X

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	348
LigandCharge	CL1=-1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5765086.450958
FMO2-HF: Nuclear repulsion	5623193.096937
FMO2-HF: Total energy	-141893.354022
FMO2-MP2: Total energy	-142302.89973

3D Structure

Snapshot

Ligand structure

52P

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.
-89.889	-79.269	102.471	-30.457	-82.634	-0.083

Interactive mode: IFIE and PIEDA for fragment #348(X:362:52P)

Summations of interaction energy for fragment #348(X:362:52P)

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.
-89.889	-79.269	102.471	-30.457	-82.634	0.083

Interaction energy analysis for fragmet #348(X:362:52P)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.086 / q_NPA : 0.092

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	X	6	PRO	1	0.859	0.907	15.221	0.099	0.099	0.000	0.000	0.000	0.000
2	X	7	THR	0	0.086	0.058	18.288	-0.070	-0.070	0.000	0.000	0.000	0.000
3	X	8	PHE	0	0.011	0.013	13.016	0.035	0.035	0.000	0.000	0.000	0.000
4	X	9	TYR	0	-0.040	-0.028	14.196	0.005	0.005	0.000	0.000	0.000	0.000
5	X	10	ARG	1	0.938	0.965	16.053	0.115	0.115	0.000	0.000	0.000	0.000
6	X	11	GLN	0	0.028	0.008	14.795	0.082	0.082	0.000	0.000	0.000	0.000
7	X	12	GLU	-1	-0.845	-0.933	15.713	-0.129	-0.129	0.000	0.000	0.000	0.000
8	X	13	LEU	0	-0.027	-0.004	11.513	0.105	0.105	0.000	0.000	0.000	0.000
9	X	14	ASN	0	-0.003	0.019	14.437	-0.107	-0.107	0.000	0.000	0.000	0.000
10	X	15	LYS	1	0.847	0.897	15.729	0.192	0.192	0.000	0.000	0.000	0.000
11	X	16	THR	0	0.015	0.003	11.918	-0.127	-0.127	0.000	0.000	0.000	0.000
12	X	17	ILE	0	-0.026	-0.001	14.776	0.086	0.086	0.000	0.000	0.000	0.000
13	X	18	TRP	0	-0.033	-0.007	6.533	-0.079	-0.079	0.000	0.000	0.000	0.000
14	X	19	GLU	-1	-0.892	-0.962	12.817	-0.125	-0.125	0.000	0.000	0.000	0.000
15	X	20	VAL	0	0.006	0.008	9.509	-0.140	-0.140	0.000	0.000	0.000	0.000
16	X	21	PRO	0	-0.024	-0.011	10.983	0.100	0.100	0.000	0.000	0.000	0.000
17	X	22	GLU	-1	-0.867	-0.949	13.340	0.302	0.302	0.000	0.000	0.000	0.000
18	X	23	ARG	1	0.811	0.900	11.098	-0.190	-0.190	0.000	0.000	0.000	0.000
19	X	24	TYR	0	-0.054	-0.047	8.567	0.154	0.154	0.000	0.000	0.000	0.000
20	X	25	GLN	0	0.010	0.008	11.929	-0.103	-0.103	0.000	0.000	0.000	0.000
21	X	26	ASN	0	-0.029	-0.027	12.717	0.132	0.132	0.000	0.000	0.000	0.000
22	X	27	LEU	0	-0.004	0.011	9.211	0.304	0.304	0.000	0.000	0.000	0.000
23	X	28	SER	0	-0.109	-0.047	8.455	-0.374	-0.374	0.000	0.000	0.000	0.000
24	X	29	PRO	0	0.005	0.038	7.868	0.510	0.510	0.000	0.000	0.000	0.000
25	X	30	VAL	0	0.014	-0.002	8.533	-0.081	-0.081	0.000	0.000	0.000	0.000
26	X	31	GLY	0	0.027	-0.005	10.403	0.018	0.018	0.000	0.000	0.000	0.000
27	X	32	SER	0	-0.043	-0.012	10.922	-0.266	-0.266	0.000	0.000	0.000	0.000
28	X	33	GLY	0	0.028	0.009	7.649	0.062	0.062	0.000	0.000	0.000	0.000
29	X	34	ALA	0	0.004	0.006	6.028	-0.701	-0.701	0.000	0.000	0.000	0.000
30	X	35	TYR	0	0.068	0.012	7.224	0.630	0.630	0.000	0.000	0.000	0.000
31	X	36	GLY	0	0.080	0.019	5.487	-0.415	-0.415	0.000	0.000	0.000	0.000
32	X	37	SER	0	0.010	-0.019	2.214	-3.419	-2.198	7.272	-3.054	-5.439	0.016
33	X	38	VAL	0	-0.001	-0.028	2.159	-5.853	-13.665	30.630	-8.335	-14.483	0.007
34	X	39	CYS	0	-0.105	-0.045	3.387	3.055	-1.930	0.168	6.251	-1.433	-0.003
35	X	40	ALA	0	-0.044	0.004	4.672	-0.845	-0.550	0.000	-0.028	-0.267	0.000
36	X	41	ALA	0	0.086	0.043	6.044	-1.076	-1.006	-0.001	-0.002	-0.067	0.000
37	X	42	PHE	0	-0.006	0.001	9.071	0.664	0.664	0.000	0.000	0.000	0.000
38	X	43	ASP	-1	-0.704	-0.804	9.740	0.304	0.304	0.000	0.000	0.000	0.000
39	X	44	THR	0	-0.052	-0.035	11.702	0.085	0.085	0.000	0.000	0.000	0.000
40	X	45	LYS	1	0.892	0.955	13.835	-0.307	-0.307	0.000	0.000	0.000	0.000
41	X	46	THR	0	-0.013	-0.049	11.612	0.085	0.085	0.000	0.000	0.000	0.000
42	X	47	GLY	0	-0.001	0.015	14.411	0.043	0.043	0.000	0.000	0.000	0.000
43	X	48	LEU	0	0.004	0.011	9.531	0.340	0.340	0.000	0.000	0.000	0.000
44	X	49	ARG	1	0.967	0.981	7.453	-5.758	-5.758	0.000	0.000	0.000	0.000
45	X	50	VAL	0	0.006	-0.009	5.654	0.842	0.842	0.000	0.000	0.000	0.000
46	X	51	ALA	0	0.015	0.020	2.412	-2.374	0.760	2.015	-1.616	-3.533	0.012
47	X	52	VAL	0	0.002	-0.005	2.487	-9.275	-6.566	1.456	-1.549	-2.615	-0.014
48	X	53	LYS	1	0.804	0.890	2.407	2.798	6.444	4.840	-2.346	-6.139	0.013
49	X	54	LYS	1	0.897	0.964	3.835	-0.761	-0.335	0.018	-0.105	-0.340	0.001
50	X	55	LEU	0	-0.016	-0.008	7.361	0.092	0.092	0.000	0.000	0.000	0.000
51	X	56	SER	0	0.044	0.003	9.867	0.170	0.170	0.000	0.000	0.000	0.000
52	X	57	ARG	1	0.835	0.906	12.925	0.823	0.823	0.000	0.000	0.000	0.000
53	X	58	PRO	0	0.029	0.033	12.792	-0.024	-0.024	0.000	0.000	0.000	0.000
54	X	59	PHE	0	0.040	-0.002	14.289	-0.037	-0.037	0.000	0.000	0.000	0.000
55	X	60	GLN	0	-0.015	0.012	17.970	0.025	0.025	0.000	0.000	0.000	0.000
56	X	61	SER	0	0.022	-0.036	19.400	0.058	0.058	0.000	0.000	0.000	0.000
57	X	62	ILE	0	0.079	0.026	19.735	-0.055	-0.055	0.000	0.000	0.000	0.000
58	X	63	ILE	0	0.004	0.011	17.436	-0.061	-0.061	0.000	0.000	0.000	0.000
59	X	64	HIS	0	0.020	0.038	15.182	-0.061	-0.061	0.000	0.000	0.000	0.000
60	X	65	ALA	0	0.030	0.019	14.890	-0.134	-0.134	0.000	0.000	0.000	0.000
61	X	66	LYS	1	0.843	0.930	15.422	0.851	0.851	0.000	0.000	0.000	0.000
62	X	67	ARG	1	0.824	0.898	9.602	2.131	2.131	0.000	0.000	0.000	0.000
63	X	68	THR	0	-0.005	-0.006	10.554	-0.328	-0.328	0.000	0.000	0.000	0.000
64	X	69	TYR	0	0.031	0.025	10.310	-0.217	-0.217	0.000	0.000	0.000	0.000
65	X	70	ARG	1	0.801	0.856	11.153	1.479	1.479	0.000	0.000	0.000	0.000
66	X	71	GLU	-1	-0.861	-0.910	4.795	-5.620	-5.408	-0.001	-0.008	-0.203	0.000
67	X	72	LEU	0	-0.017	-0.011	6.780	-0.571	-0.571	0.000	0.000	0.000	0.000
68	X	73	ARG	1	0.878	0.931	8.228	1.155	1.155	0.000	0.000	0.000	0.000
69	X	74	LEU	0	-0.011	0.003	7.918	0.120	0.120	0.000	0.000	0.000	0.000
70	X	75	LEU	0	-0.005	-0.011	2.467	-1.524	-0.490	0.897	-0.380	-1.551	-0.003
71	X	76	LYS	1	0.798	0.899	5.841	1.533	1.533	0.000	0.000	0.000	0.000
72	X	77	HIS	0	-0.048	-0.018	8.902	0.253	0.253	0.000	0.000	0.000	0.000
73	X	78	MET	0	-0.076	-0.015	7.498	0.383	0.383	0.000	0.000	0.000	0.000
74	X	79	LYS	1	0.951	0.972	8.941	0.559	0.559	0.000	0.000	0.000	0.000
75	X	80	HIS	0	0.089	0.043	10.912	0.180	0.180	0.000	0.000	0.000	0.000
76	X	81	GLU	-1	-0.835	-0.917	11.041	0.946	0.946	0.000	0.000	0.000	0.000
77	X	82	ASN	0	-0.007	0.002	10.402	0.286	0.286	0.000	0.000	0.000	0.000
78	X	83	VAL	0	-0.044	-0.022	7.871	-0.204	-0.204	0.000	0.000	0.000	0.000
79	X	84	ILE	0	-0.045	-0.012	2.677	-1.990	-0.093	0.644	-0.496	-2.045	0.000
80	X	85	GLY	0	0.082	0.048	5.570	-0.738	-0.738	0.000	0.000	0.000	0.000
81	X	86	LEU	0	-0.056	-0.022	2.591	-1.951	-0.871	0.623	-0.548	-1.155	0.005
82	X	87	LEU	0	-0.018	-0.008	4.632	0.254	0.429	-0.001	-0.006	-0.168	0.000
83	X	88	ASP	-1	-0.857	-0.927	5.360	-0.294	-0.294	0.000	0.000	0.000	0.000
84	X	89	VAL	0	-0.014	0.011	5.214	-0.479	-0.454	-0.001	-0.005	-0.019	0.000
85	X	90	PHE	0	-0.017	-0.001	7.326	0.268	0.268	0.000	0.000	0.000	0.000
86	X	91	THR	0	-0.002	-0.030	10.251	-0.107	-0.107	0.000	0.000	0.000	0.000
87	X	92	PRO	0	-0.004	-0.001	12.979	0.059	0.059	0.000	0.000	0.000	0.000
88	X	93	ALA	0	-0.033	0.007	15.744	0.061	0.061	0.000	0.000	0.000	0.000
89	X	94	ARG	1	0.940	0.959	18.030	0.177	0.177	0.000	0.000	0.000	0.000
90	X	95	SER	0	0.006	0.008	20.828	0.013	0.013	0.000	0.000	0.000	0.000
91	X	96	LEU	0	0.070	0.034	19.779	-0.041	-0.041	0.000	0.000	0.000	0.000
92	X	97	GLU	-1	-0.942	-0.989	21.133	-0.415	-0.415	0.000	0.000	0.000	0.000
93	X	98	GLU	-1	-0.906	-0.953	20.572	-0.329	-0.329	0.000	0.000	0.000	0.000
94	X	99	PHE	0	-0.075	-0.019	13.226	-0.032	-0.032	0.000	0.000	0.000	0.000
95	X	100	ASN	0	-0.037	-0.026	16.854	0.031	0.031	0.000	0.000	0.000	0.000
96	X	101	ASP	-1	-0.891	-0.935	12.455	-0.696	-0.696	0.000	0.000	0.000	0.000
97	X	102	VAL	0	0.025	0.004	8.078	0.041	0.041	0.000	0.000	0.000	0.000
98	X	103	TYR	0	0.016	0.012	6.927	0.010	0.010	0.000	0.000	0.000	0.000
99	X	104	LEU	0	0.019	0.006	2.572	-2.237	0.005	1.041	-1.112	-2.171	0.009
100	X	105	VAL	0	0.003	0.008	2.400	-6.510	-4.579	2.734	-1.579	-3.087	-0.014
101	X	106	THR	0	-0.002	-0.013	2.350	-3.084	0.868	4.410	-2.067	-6.296	0.007
102	X	107	HIS	0	0.092	0.026	4.018	-0.105	0.484	0.008	-0.064	-0.533	0.000
103	X	108	LEU	0	-0.081	-0.034	2.648	-4.328	-4.120	8.264	-2.682	-5.791	-0.005
104	X	109	MET	0	-0.013	-0.013	1.962	-8.633	-12.635	11.793	-2.597	-5.194	0.031
105	X	110	GLY	0	0.010	-0.009	1.681	-10.181	-21.277	18.582	-3.923	-3.562	0.034
106	X	111	ALA	0	-0.020	-0.008	2.966	-11.881	-9.320	1.183	-0.825	-2.920	0.002
107	X	112	ASP	-1	-0.847	-0.907	2.477	-7.433	-4.105	2.405	-1.303	-4.431	-0.018
108	X	113	LEU	0	0.049	0.017	3.645	0.534	0.676	0.043	0.083	-0.268	0.000
109	X	114	ASN	0	0.018	0.005	6.197	0.562	0.562	0.000	0.000	0.000	0.000
110	X	115	ASN	0	-0.192	-0.093	3.413	-2.589	-1.852	0.021	-0.200	-0.558	-0.002
111	X	116	ILE	0	0.081	0.036	6.902	0.571	0.571	0.000	0.000	0.000	0.000
112	X	117	VAL	0	0.029	0.012	9.586	0.069	0.069	0.000	0.000	0.000	0.000
113	X	118	LYS	1	0.910	0.966	8.831	0.455	0.455	0.000	0.000	0.000	0.000
114	X	119	CYS	0	-0.081	-0.040	9.324	-0.112	-0.112	0.000	0.000	0.000	0.000
115	X	120	GLN	0	0.020	0.022	12.658	0.285	0.285	0.000	0.000	0.000	0.000
116	X	121	LYS	1	0.971	0.986	15.325	-0.369	-0.369	0.000	0.000	0.000	0.000
117	X	122	LEU	0	0.008	0.007	13.848	0.085	0.085	0.000	0.000	0.000	0.000
118	X	123	THR	0	-0.022	-0.010	17.993	-0.114	-0.114	0.000	0.000	0.000	0.000
119	X	124	ASP	-1	-0.776	-0.914	20.060	0.335	0.335	0.000	0.000	0.000	0.000
120	X	125	ASP	-1	-0.832	-0.907	21.617	0.771	0.771	0.000	0.000	0.000	0.000
121	X	126	HIS	0	0.079	0.034	16.397	-0.055	-0.055	0.000	0.000	0.000	0.000
122	X	127	VAL	0	0.002	0.001	16.640	0.083	0.083	0.000	0.000	0.000	0.000
123	X	128	GLN	0	-0.020	0.000	17.608	0.008	0.008	0.000	0.000	0.000	0.000
124	X	129	PHE	0	0.075	0.044	14.204	-0.120	-0.120	0.000	0.000	0.000	0.000
125	X	130	LEU	0	-0.006	0.004	11.334	0.037	0.037	0.000	0.000	0.000	0.000
126	X	131	ILE	0	-0.024	-0.027	13.861	-0.083	-0.083	0.000	0.000	0.000	0.000
127	X	132	TYR	0	-0.037	-0.023	16.172	-0.084	-0.084	0.000	0.000	0.000	0.000
128	X	133	GLN	0	0.024	-0.006	12.655	0.174	0.174	0.000	0.000	0.000	0.000
129	X	134	ILE	0	-0.029	-0.003	11.493	-0.151	-0.151	0.000	0.000	0.000	0.000
130	X	135	LEU	0	0.002	-0.005	13.852	-0.242	-0.242	0.000	0.000	0.000	0.000
131	X	136	ARG	1	0.809	0.909	15.783	-0.827	-0.827	0.000	0.000	0.000	0.000
132	X	137	GLY	0	0.041	0.013	13.771	-0.079	-0.079	0.000	0.000	0.000	0.000
133	X	138	LEU	0	-0.044	-0.031	14.386	-0.251	-0.251	0.000	0.000	0.000	0.000
134	X	139	LYS	1	0.884	0.945	16.129	-0.069	-0.069	0.000	0.000	0.000	0.000
135	X	140	TYR	0	0.015	0.025	12.128	-0.126	-0.126	0.000	0.000	0.000	0.000
136	X	141	ILE	0	0.019	0.014	11.044	-0.105	-0.105	0.000	0.000	0.000	0.000
137	X	142	HIS	0	-0.118	-0.082	14.423	0.037	0.037	0.000	0.000	0.000	0.000
138	X	143	SER	0	-0.058	-0.027	17.544	0.032	0.032	0.000	0.000	0.000	0.000
139	X	144	ALA	0	-0.002	0.007	15.273	0.032	0.032	0.000	0.000	0.000	0.000
140	X	145	ASP	-1	-0.934	-0.976	17.184	-0.671	-0.671	0.000	0.000	0.000	0.000
141	X	146	ILE	0	-0.041	0.002	11.991	-0.091	-0.091	0.000	0.000	0.000	0.000
142	X	147	ILE	0	-0.035	-0.033	15.550	0.105	0.105	0.000	0.000	0.000	0.000
143	X	148	HIS	0	-0.044	-0.037	8.656	0.183	0.183	0.000	0.000	0.000	0.000
144	X	149	ARG	1	0.890	0.925	12.577	1.099	1.099	0.000	0.000	0.000	0.000
145	X	150	ASP	-1	-0.923	-0.973	11.685	-1.929	-1.929	0.000	0.000	0.000	0.000
146	X	151	LEU	0	0.037	0.033	10.696	-0.212	-0.212	0.000	0.000	0.000	0.000
147	X	152	LYS	1	0.944	0.971	9.624	2.347	2.347	0.000	0.000	0.000	0.000
148	X	153	PRO	0	0.070	0.031	8.633	-0.082	-0.082	0.000	0.000	0.000	0.000
149	X	154	SER	0	0.000	-0.010	5.197	0.372	0.372	0.000	0.000	0.000	0.000
150	X	155	ASN	0	-0.143	-0.050	4.219	-1.796	-1.284	0.018	-0.104	-0.425	-0.001
151	X	156	LEU	0	0.011	-0.001	5.146	-0.037	0.050	-0.001	-0.015	-0.071	0.000
152	X	157	ALA	0	-0.009	0.003	3.126	-2.945	-0.840	0.988	-0.787	-2.305	0.005
153	X	158	VAL	0	-0.024	-0.025	4.108	-1.284	-1.261	0.030	0.225	-0.278	0.000
154	X	159	ASN	0	0.009	0.010	5.432	1.885	2.137	-0.001	-0.010	-0.242	0.000
155	X	160	GLU	-1	-0.931	-0.989	7.016	5.451	5.451	0.000	0.000	0.000	0.000
156	X	161	ASP	-1	-0.944	-0.947	10.383	2.400	2.400	0.000	0.000	0.000	0.000
157	X	162	CYS	0	-0.083	-0.060	10.954	-0.668	-0.668	0.000	0.000	0.000	0.000
158	X	163	GLU	-1	-0.876	-0.913	9.814	2.955	2.955	0.000	0.000	0.000	0.000
159	X	164	LEU	0	-0.016	-0.014	8.296	1.193	1.193	0.000	0.000	0.000	0.000
160	X	165	LYS	1	0.868	0.933	5.639	-3.246	-3.246	0.000	0.000	0.000	0.000
161	X	166	ILE	0	0.002	0.007	6.815	0.036	0.036	0.000	0.000	0.000	0.000
162	X	167	LEU	0	-0.026	-0.027	2.883	-4.745	-1.662	2.388	-1.117	-4.354	0.001
163	X	168	ASP	-1	-0.834	-0.930	4.138	-5.447	-4.749	0.007	-0.143	-0.561	0.000
164	X	169	PHE	0	0.066	0.055	5.265	0.666	0.807	-0.001	-0.010	-0.130	0.000
165	X	170	GLY	0	-0.043	-0.023	7.505	0.607	0.607	0.000	0.000	0.000	0.000
166	X	171	LEU	0	0.012	0.030	8.241	-0.207	-0.207	0.000	0.000	0.000	0.000
167	X	172	ALA	0	0.001	-0.014	9.373	0.254	0.254	0.000	0.000	0.000	0.000
168	X	173	ARG	1	0.751	0.878	10.469	1.293	1.293	0.000	0.000	0.000	0.000
169	X	174	HIS	0	0.033	0.016	13.127	0.055	0.055	0.000	0.000	0.000	0.000
170	X	175	THR	0	0.005	-0.032	16.769	0.007	0.007	0.000	0.000	0.000	0.000
171	X	176	ASP	-1	-0.874	-0.903	18.145	-0.709	-0.709	0.000	0.000	0.000	0.000
172	X	177	ASP	-1	-0.757	-0.861	16.169	-1.072	-1.072	0.000	0.000	0.000	0.000
173	X	178	GLU	-1	-0.873	-0.926	13.207	-1.724	-1.724	0.000	0.000	0.000	0.000
174	X	179	MET	0	0.000	0.008	16.400	-0.032	-0.032	0.000	0.000	0.000	0.000
175	X	180	THR	0	-0.055	-0.043	19.796	0.077	0.077	0.000	0.000	0.000	0.000
176	X	181	GLY	0	0.017	0.008	21.020	-0.022	-0.022	0.000	0.000	0.000	0.000
177	X	182	TYR	0	-0.014	-0.002	19.360	-0.022	-0.022	0.000	0.000	0.000	0.000
178	X	183	VAL	0	-0.014	0.005	16.539	-0.034	-0.034	0.000	0.000	0.000	0.000
179	X	184	ALA	0	0.067	0.014	12.661	0.018	0.018	0.000	0.000	0.000	0.000
180	X	185	THR	0	-0.124	-0.072	13.252	-0.021	-0.021	0.000	0.000	0.000	0.000
181	X	186	ARG	1	0.839	0.900	14.733	0.708	0.708	0.000	0.000	0.000	0.000
182	X	187	TRP	0	-0.031	0.007	15.360	0.042	0.042	0.000	0.000	0.000	0.000
183	X	188	TYR	0	-0.040	-0.050	13.321	0.008	0.008	0.000	0.000	0.000	0.000
184	X	189	ARG	1	0.931	0.979	16.269	1.157	1.157	0.000	0.000	0.000	0.000
185	X	190	ALA	0	0.036	0.020	18.914	0.071	0.071	0.000	0.000	0.000	0.000
186	X	191	PRO	0	0.027	0.008	21.963	-0.038	-0.038	0.000	0.000	0.000	0.000
187	X	192	GLU	-1	-0.760	-0.885	24.515	-0.525	-0.525	0.000	0.000	0.000	0.000
188	X	193	ILE	0	-0.013	-0.001	18.976	-0.007	-0.007	0.000	0.000	0.000	0.000
189	X	194	MET	0	-0.044	-0.004	22.418	-0.032	-0.032	0.000	0.000	0.000	0.000
190	X	195	LEU	0	-0.027	-0.020	23.500	0.010	0.010	0.000	0.000	0.000	0.000
191	X	196	ASN	0	-0.038	-0.011	24.442	0.001	0.001	0.000	0.000	0.000	0.000
192	X	197	TRP	0	-0.014	-0.007	26.761	0.039	0.039	0.000	0.000	0.000	0.000
193	X	198	MET	0	-0.007	-0.010	27.660	0.039	0.039	0.000	0.000	0.000	0.000
194	X	199	HIS	0	-0.006	-0.004	25.754	-0.064	-0.064	0.000	0.000	0.000	0.000
195	X	200	TYR	0	0.021	0.026	19.209	0.001	0.001	0.000	0.000	0.000	0.000
196	X	201	ASN	0	0.088	0.061	22.900	-0.050	-0.050	0.000	0.000	0.000	0.000
197	X	202	GLN	0	0.085	0.015	19.604	0.022	0.022	0.000	0.000	0.000	0.000
198	X	203	THR	0	-0.015	-0.022	19.800	-0.015	-0.015	0.000	0.000	0.000	0.000
199	X	204	VAL	0	-0.037	-0.021	18.312	0.034	0.034	0.000	0.000	0.000	0.000
200	X	205	ASP	-1	-0.717	-0.838	15.977	-1.070	-1.070	0.000	0.000	0.000	0.000
201	X	206	ILE	0	-0.010	-0.001	17.333	0.040	0.040	0.000	0.000	0.000	0.000
202	X	207	TRP	0	-0.006	0.002	19.883	0.085	0.085	0.000	0.000	0.000	0.000
203	X	208	SER	0	-0.004	-0.011	15.008	0.019	0.019	0.000	0.000	0.000	0.000
204	X	209	VAL	0	0.011	0.007	15.281	0.027	0.027	0.000	0.000	0.000	0.000
205	X	210	GLY	0	0.032	0.014	16.620	0.087	0.087	0.000	0.000	0.000	0.000
206	X	211	CYS	0	-0.084	-0.034	17.166	0.036	0.036	0.000	0.000	0.000	0.000
207	X	212	ILE	0	0.012	0.005	12.027	0.018	0.018	0.000	0.000	0.000	0.000
208	X	213	MET	0	0.017	0.018	15.248	0.078	0.078	0.000	0.000	0.000	0.000
209	X	214	ALA	0	-0.007	-0.008	17.666	0.056	0.056	0.000	0.000	0.000	0.000
210	X	215	GLU	-1	-0.822	-0.883	13.677	-0.519	-0.519	0.000	0.000	0.000	0.000
211	X	216	LEU	0	-0.047	-0.014	12.709	0.047	0.047	0.000	0.000	0.000	0.000
212	X	217	LEU	0	-0.045	-0.010	16.524	0.058	0.058	0.000	0.000	0.000	0.000
213	X	218	THR	0	-0.071	-0.041	19.966	0.000	0.000	0.000	0.000	0.000	0.000
214	X	219	GLY	0	-0.043	-0.017	17.140	0.008	0.008	0.000	0.000	0.000	0.000
215	X	220	ARG	1	0.870	0.930	17.680	0.113	0.113	0.000	0.000	0.000	0.000
216	X	221	THR	0	0.034	0.025	16.366	-0.011	-0.011	0.000	0.000	0.000	0.000
217	X	222	LEU	0	0.013	0.012	18.145	0.037	0.037	0.000	0.000	0.000	0.000
218	X	223	PHE	0	-0.001	-0.021	20.165	0.034	0.034	0.000	0.000	0.000	0.000
219	X	224	PRO	0	0.046	0.029	19.606	-0.062	-0.062	0.000	0.000	0.000	0.000
220	X	225	GLY	0	-0.005	-0.008	20.799	0.028	0.028	0.000	0.000	0.000	0.000
221	X	226	THR	0	-0.039	-0.049	22.057	-0.055	-0.055	0.000	0.000	0.000	0.000
222	X	227	ASP	-1	-0.856	-0.915	24.262	-0.471	-0.471	0.000	0.000	0.000	0.000
223	X	228	HIS	0	0.049	0.016	23.775	-0.013	-0.013	0.000	0.000	0.000	0.000
224	X	229	ILE	0	-0.019	-0.010	25.814	0.020	0.020	0.000	0.000	0.000	0.000
225	X	230	ASP	-1	-0.868	-0.935	26.534	-0.354	-0.354	0.000	0.000	0.000	0.000
226	X	231	GLN	0	0.058	0.014	20.401	0.007	0.007	0.000	0.000	0.000	0.000
227	X	232	LEU	0	0.008	0.010	25.274	0.019	0.019	0.000	0.000	0.000	0.000
228	X	233	LYS	1	0.922	0.960	27.923	0.332	0.332	0.000	0.000	0.000	0.000
229	X	234	LEU	0	-0.031	-0.006	24.369	0.034	0.034	0.000	0.000	0.000	0.000
230	X	235	ILE	0	0.007	0.013	23.472	0.027	0.027	0.000	0.000	0.000	0.000
231	X	236	LEU	0	-0.024	-0.025	27.191	0.028	0.028	0.000	0.000	0.000	0.000
232	X	237	ARG	1	0.928	0.979	30.312	0.259	0.259	0.000	0.000	0.000	0.000
233	X	238	LEU	0	0.015	0.017	25.959	0.022	0.022	0.000	0.000	0.000	0.000
234	X	239	VAL	0	-0.017	-0.027	27.442	0.024	0.024	0.000	0.000	0.000	0.000
235	X	240	GLY	0	-0.005	0.017	30.586	0.011	0.011	0.000	0.000	0.000	0.000
236	X	241	THR	0	-0.007	-0.006	32.833	-0.018	-0.018	0.000	0.000	0.000	0.000
237	X	242	PRO	0	0.007	-0.007	33.129	0.010	0.010	0.000	0.000	0.000	0.000
238	X	243	GLY	0	0.034	0.028	35.346	0.011	0.011	0.000	0.000	0.000	0.000
239	X	244	ALA	0	0.012	-0.015	38.333	-0.012	-0.012	0.000	0.000	0.000	0.000
240	X	245	GLU	-1	-0.954	-0.987	38.434	-0.205	-0.205	0.000	0.000	0.000	0.000
241	X	246	LEU	0	0.036	0.023	31.580	-0.007	-0.007	0.000	0.000	0.000	0.000
242	X	247	LEU	0	0.015	0.009	35.086	-0.020	-0.020	0.000	0.000	0.000	0.000
243	X	248	LYS	1	0.940	0.960	36.992	0.189	0.189	0.000	0.000	0.000	0.000
244	X	249	LYS	1	0.770	0.874	33.027	0.272	0.272	0.000	0.000	0.000	0.000
245	X	250	ILE	0	-0.045	0.001	32.062	-0.026	-0.026	0.000	0.000	0.000	0.000
246	X	251	SER	0	-0.004	-0.011	31.579	0.014	0.014	0.000	0.000	0.000	0.000
247	X	252	SER	0	0.029	0.027	31.499	0.018	0.018	0.000	0.000	0.000	0.000
248	X	253	GLU	-1	-0.929	-0.980	33.567	-0.272	-0.272	0.000	0.000	0.000	0.000
249	X	254	SER	0	0.012	0.001	34.701	0.020	0.020	0.000	0.000	0.000	0.000
250	X	255	ALA	0	0.011	0.011	32.275	0.009	0.009	0.000	0.000	0.000	0.000
251	X	256	ARG	1	0.907	0.952	34.280	0.307	0.307	0.000	0.000	0.000	0.000
252	X	257	ASN	0	-0.053	-0.027	36.767	0.012	0.012	0.000	0.000	0.000	0.000
253	X	258	TYR	0	0.072	0.046	32.977	0.015	0.015	0.000	0.000	0.000	0.000
254	X	259	ILE	0	0.034	0.040	33.029	0.014	0.014	0.000	0.000	0.000	0.000
255	X	260	GLN	0	-0.041	-0.026	36.222	0.014	0.014	0.000	0.000	0.000	0.000
256	X	261	SER	0	-0.093	-0.055	38.450	0.014	0.014	0.000	0.000	0.000	0.000
257	X	262	LEU	0	-0.061	-0.022	34.228	0.007	0.007	0.000	0.000	0.000	0.000
258	X	263	THR	0	-0.014	-0.010	38.633	0.006	0.006	0.000	0.000	0.000	0.000
259	X	264	GLN	0	-0.021	-0.014	38.592	-0.004	-0.004	0.000	0.000	0.000	0.000
260	X	265	MET	0	0.001	-0.002	34.994	0.005	0.005	0.000	0.000	0.000	0.000
261	X	266	PRO	0	-0.007	0.006	37.100	-0.008	-0.008	0.000	0.000	0.000	0.000
262	X	267	LYS	1	0.853	0.915	31.423	0.102	0.102	0.000	0.000	0.000	0.000
263	X	268	MET	0	-0.024	0.000	31.772	0.014	0.014	0.000	0.000	0.000	0.000
264	X	269	ASN	0	0.000	-0.005	33.111	0.006	0.006	0.000	0.000	0.000	0.000
265	X	270	PHE	0	0.094	0.031	26.663	-0.003	-0.003	0.000	0.000	0.000	0.000
266	X	271	ALA	0	0.033	0.025	29.527	0.009	0.009	0.000	0.000	0.000	0.000
267	X	272	ASN	0	-0.039	-0.027	31.911	0.022	0.022	0.000	0.000	0.000	0.000
268	X	273	VAL	0	-0.045	-0.009	26.692	-0.005	-0.005	0.000	0.000	0.000	0.000
269	X	274	PHE	0	-0.025	-0.013	23.151	-0.002	-0.002	0.000	0.000	0.000	0.000
270	X	275	ILE	0	0.005	0.001	27.312	0.028	0.028	0.000	0.000	0.000	0.000
271	X	276	GLY	0	-0.028	-0.016	28.194	0.009	0.009	0.000	0.000	0.000	0.000
272	X	277	ALA	0	0.003	0.016	25.825	0.030	0.030	0.000	0.000	0.000	0.000
273	X	278	ASN	0	0.024	0.002	26.269	-0.046	-0.046	0.000	0.000	0.000	0.000
274	X	279	PRO	0	0.039	0.006	27.796	-0.019	-0.019	0.000	0.000	0.000	0.000
275	X	280	LEU	0	-0.009	0.002	28.178	-0.028	-0.028	0.000	0.000	0.000	0.000
276	X	281	ALA	0	0.062	0.026	23.883	-0.016	-0.016	0.000	0.000	0.000	0.000
277	X	282	VAL	0	-0.046	-0.022	25.221	-0.036	-0.036	0.000	0.000	0.000	0.000
278	X	283	ASP	-1	-0.793	-0.891	27.637	-0.022	-0.022	0.000	0.000	0.000	0.000
279	X	284	LEU	0	0.007	0.001	22.028	-0.034	-0.034	0.000	0.000	0.000	0.000
280	X	285	LEU	0	0.039	0.003	21.282	-0.042	-0.042	0.000	0.000	0.000	0.000
281	X	286	GLU	-1	-0.915	-0.950	24.739	-0.108	-0.108	0.000	0.000	0.000	0.000
282	X	287	LYS	1	0.843	0.929	27.238	0.005	0.005	0.000	0.000	0.000	0.000
283	X	288	MET	0	-0.009	0.015	20.570	-0.032	-0.032	0.000	0.000	0.000	0.000
284	X	289	LEU	0	-0.040	-0.008	21.617	-0.055	-0.055	0.000	0.000	0.000	0.000
285	X	290	VAL	0	0.013	0.014	25.245	0.010	0.010	0.000	0.000	0.000	0.000
286	X	291	LEU	0	0.002	-0.002	27.335	-0.036	-0.036	0.000	0.000	0.000	0.000
287	X	292	ASP	-1	-0.832	-0.914	28.724	-0.315	-0.315	0.000	0.000	0.000	0.000
288	X	293	SER	0	0.076	0.027	25.928	0.013	0.013	0.000	0.000	0.000	0.000
289	X	294	ASP	-1	-0.883	-0.927	27.436	-0.333	-0.333	0.000	0.000	0.000	0.000
290	X	295	LYS	1	0.827	0.904	29.969	0.226	0.226	0.000	0.000	0.000	0.000
291	X	296	ARG	1	0.719	0.855	23.508	0.448	0.448	0.000	0.000	0.000	0.000
292	X	297	ILE	0	-0.013	0.017	24.069	0.000	0.000	0.000	0.000	0.000	0.000
293	X	298	THR	0	0.049	0.002	24.026	-0.025	-0.025	0.000	0.000	0.000	0.000
294	X	299	ALA	0	0.062	0.022	20.121	0.041	0.041	0.000	0.000	0.000	0.000
295	X	300	ALA	0	0.013	0.000	21.941	0.059	0.059	0.000	0.000	0.000	0.000
296	X	301	GLN	0	-0.014	-0.006	24.360	0.041	0.041	0.000	0.000	0.000	0.000
297	X	302	ALA	0	0.001	-0.011	22.471	0.033	0.033	0.000	0.000	0.000	0.000
298	X	303	LEU	0	-0.005	0.004	19.929	0.032	0.032	0.000	0.000	0.000	0.000
299	X	304	ALA	0	0.028	0.031	23.710	0.040	0.040	0.000	0.000	0.000	0.000
300	X	305	HIS	0	-0.123	-0.063	25.663	0.020	0.020	0.000	0.000	0.000	0.000
301	X	306	ALA	0	0.023	-0.007	26.994	0.033	0.033	0.000	0.000	0.000	0.000
302	X	307	TYR	0	-0.076	-0.053	21.270	0.034	0.034	0.000	0.000	0.000	0.000
303	X	308	PHE	0	0.018	0.008	19.954	0.036	0.036	0.000	0.000	0.000	0.000
304	X	309	ALA	0	-0.020	-0.004	24.413	0.031	0.031	0.000	0.000	0.000	0.000
305	X	310	GLN	0	-0.112	-0.052	23.600	0.015	0.015	0.000	0.000	0.000	0.000
306	X	311	TYR	0	-0.033	-0.034	20.180	0.071	0.071	0.000	0.000	0.000	0.000
307	X	312	HIS	0	-0.124	-0.073	22.963	-0.012	-0.012	0.000	0.000	0.000	0.000
308	X	313	ASP	-1	-0.801	-0.908	23.942	0.377	0.377	0.000	0.000	0.000	0.000
309	X	314	PRO	0	-0.108	-0.037	24.463	-0.009	-0.009	0.000	0.000	0.000	0.000
310	X	315	ASP	-1	-0.956	-0.972	26.122	0.144	0.144	0.000	0.000	0.000	0.000
311	X	316	ASP	-1	-0.902	-0.941	20.636	0.560	0.560	0.000	0.000	0.000	0.000
312	X	317	GLU	-1	-0.808	-0.885	20.362	0.296	0.296	0.000	0.000	0.000	0.000
313	X	318	PRO	0	0.018	0.008	17.994	-0.098	-0.098	0.000	0.000	0.000	0.000
314	X	319	VAL	0	-0.033	-0.032	18.815	-0.036	-0.036	0.000	0.000	0.000	0.000
315	X	320	ALA	0	-0.008	-0.016	15.564	0.020	0.020	0.000	0.000	0.000	0.000
316	X	321	ASP	-1	-0.908	-0.943	16.868	-0.341	-0.341	0.000	0.000	0.000	0.000
317	X	322	PRO	0	-0.022	-0.034	17.511	-0.087	-0.087	0.000	0.000	0.000	0.000
318	X	323	TYR	0	0.017	0.019	12.776	-0.108	-0.108	0.000	0.000	0.000	0.000
319	X	324	ASP	-1	-0.858	-0.907	17.077	-0.663	-0.663	0.000	0.000	0.000	0.000
320	X	325	GLN	0	0.011	-0.004	16.364	-0.160	-0.160	0.000	0.000	0.000	0.000
321	X	326	SER	0	-0.037	-0.033	18.016	0.012	0.012	0.000	0.000	0.000	0.000
322	X	327	PHE	0	-0.037	-0.029	14.010	0.062	0.062	0.000	0.000	0.000	0.000
323	X	328	GLU	-1	-0.712	-0.829	15.595	-1.298	-1.298	0.000	0.000	0.000	0.000
324	X	329	SER	0	-0.042	-0.007	19.544	0.010	0.010	0.000	0.000	0.000	0.000
325	X	330	ARG	1	0.940	0.987	20.629	0.729	0.729	0.000	0.000	0.000	0.000
326	X	331	ASP	-1	-0.919	-0.955	22.489	-0.675	-0.675	0.000	0.000	0.000	0.000
327	X	332	LEU	0	-0.018	-0.018	21.226	0.037	0.037	0.000	0.000	0.000	0.000
328	X	333	LEU	0	0.017	0.003	23.526	-0.032	-0.032	0.000	0.000	0.000	0.000
329	X	334	ILE	0	-0.001	-0.013	21.055	-0.036	-0.036	0.000	0.000	0.000	0.000
330	X	335	ASP	-1	-0.891	-0.951	20.883	-0.594	-0.594	0.000	0.000	0.000	0.000
331	X	336	GLU	-1	-0.869	-0.930	22.071	-0.536	-0.536	0.000	0.000	0.000	0.000
332	X	337	TRP	0	-0.034	-0.010	17.624	-0.064	-0.064	0.000	0.000	0.000	0.000
333	X	338	LYS	1	0.898	0.978	17.211	0.520	0.520	0.000	0.000	0.000	0.000
334	X	339	SER	0	0.032	0.005	17.588	-0.007	-0.007	0.000	0.000	0.000	0.000
335	X	340	LEU	0	-0.022	0.006	17.517	-0.005	-0.005	0.000	0.000	0.000	0.000
336	X	341	THR	0	-0.043	-0.048	12.336	-0.096	-0.096	0.000	0.000	0.000	0.000
337	X	342	TYR	0	0.015	-0.003	13.687	-0.046	-0.046	0.000	0.000	0.000	0.000
338	X	343	ASP	-1	-0.865	-0.927	15.476	-0.595	-0.595	0.000	0.000	0.000	0.000
339	X	344	GLU	-1	-0.918	-0.971	12.383	-1.054	-1.054	0.000	0.000	0.000	0.000
340	X	345	VAL	0	-0.042	-0.013	10.586	-0.063	-0.063	0.000	0.000	0.000	0.000
341	X	346	ILE	0	-0.036	-0.022	12.358	0.053	0.053	0.000	0.000	0.000	0.000
342	X	347	SER	0	-0.049	-0.022	15.193	0.054	0.054	0.000	0.000	0.000	0.000
343	X	348	PHE	0	-0.051	-0.013	8.380	-0.005	-0.005	0.000	0.000	0.000	0.000
344	X	349	VAL	0	-0.027	-0.012	12.464	0.110	0.110	0.000	0.000	0.000	0.000
345	X	350	PRO	0	-0.093	-0.046	10.774	-0.062	-0.062	0.000	0.000	0.000	0.000
346	X	351	PRO	-1	-0.909	-0.942	9.708	0.236	0.236	0.000	0.000	0.000	0.000
347	X	361	CL1	-1	-0.923	-0.960	18.983	-0.374	-0.374	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #348(X:362:52P)