FMO DATABASE

FMODB ID: XQ2YP

Calculation Name: 4KIN-C-Xray12

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: 2017-08-22

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
LigandResidueName	1M8
LigandFragmentNumber	347
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5801598.654807
FMO2-HF: Nuclear repulsion	5660682.371341
FMO2-HF: Total energy	-140916.283466
FMO2-MP2: Total energy	-141325.535421

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.
-125.826	-84.917	86.272	-36.018	-91.165	0.074

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.
-125.826	-84.917	86.272	-36.018	-91.165	-0.074

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 : -0.071 / q_NPA : -0.025

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	0.865	0.912	15.378	0.613	0.613	0.000	0.000	0.000	0.000
2	C	7	THR	0	0.096	0.065	18.427	0.027	0.027	0.000	0.000	0.000	0.000
3	C	8	PHE	0	0.028	0.024	12.930	-0.067	-0.067	0.000	0.000	0.000	0.000
4	C	9	TYR	0	-0.065	-0.033	14.133	0.096	0.096	0.000	0.000	0.000	0.000
5	C	10	ARG	1	0.936	0.971	15.904	-0.020	-0.020	0.000	0.000	0.000	0.000
6	C	11	GLN	0	0.040	0.011	14.594	-0.102	-0.102	0.000	0.000	0.000	0.000
7	C	12	GLU	-1	-0.873	-0.926	16.184	0.527	0.527	0.000	0.000	0.000	0.000
8	C	13	LEU	0	0.008	-0.001	11.931	-0.031	-0.031	0.000	0.000	0.000	0.000
9	C	14	ASN	0	-0.003	-0.020	11.627	0.196	0.196	0.000	0.000	0.000	0.000
10	C	15	LYS	1	0.856	0.939	15.075	-0.458	-0.458	0.000	0.000	0.000	0.000
11	C	16	THR	0	0.004	-0.001	13.448	-0.105	-0.105	0.000	0.000	0.000	0.000
12	C	17	ILE	0	0.015	0.007	15.677	-0.004	-0.004	0.000	0.000	0.000	0.000
13	C	18	TRP	0	-0.003	0.010	6.614	-0.199	-0.199	0.000	0.000	0.000	0.000
14	C	19	GLU	-1	-0.907	-0.979	12.659	-0.192	-0.192	0.000	0.000	0.000	0.000
15	C	20	VAL	0	0.009	0.008	9.671	-0.071	-0.071	0.000	0.000	0.000	0.000
16	C	21	PRO	0	-0.017	-0.007	11.323	0.069	0.069	0.000	0.000	0.000	0.000
17	C	22	GLU	-1	-0.893	-0.969	13.757	-0.514	-0.514	0.000	0.000	0.000	0.000
18	C	23	ARG	1	0.829	0.918	11.973	1.532	1.532	0.000	0.000	0.000	0.000
19	C	24	TYR	0	-0.056	-0.044	9.363	-0.147	-0.147	0.000	0.000	0.000	0.000
20	C	25	GLN	0	0.001	0.001	12.292	0.251	0.251	0.000	0.000	0.000	0.000
21	C	26	ASN	0	-0.042	-0.033	12.370	-0.208	-0.208	0.000	0.000	0.000	0.000
22	C	27	LEU	0	0.037	0.033	9.196	-0.087	-0.087	0.000	0.000	0.000	0.000
23	C	28	SER	0	-0.006	-0.012	8.534	0.013	0.013	0.000	0.000	0.000	0.000
24	C	29	PRO	0	-0.055	-0.038	7.951	0.269	0.269	0.000	0.000	0.000	0.000
25	C	30	VAL	0	-0.030	-0.005	6.791	-0.826	-0.826	0.000	0.000	0.000	0.000
26	C	31	GLY	0	0.071	0.062	3.001	-3.552	-1.762	2.286	-1.762	-2.314	0.009
27	C	32	SER	0	-0.083	-0.088	2.493	-3.146	-3.511	6.336	-0.701	-5.269	0.001
28	C	33	GLY	0	0.015	0.011	4.030	-1.395	-1.604	-0.005	0.613	-0.399	0.000
29	C	34	ALA	0	0.009	-0.021	5.080	-0.270	0.054	-0.001	-0.007	-0.316	0.000
30	C	35	TYR	0	-0.020	0.004	6.368	-0.975	-0.975	0.000	0.000	0.000	0.000
31	C	36	GLY	0	-0.003	0.021	8.092	-0.995	-0.995	0.000	0.000	0.000	0.000
32	C	37	SER	0	-0.006	0.011	7.500	1.374	1.374	0.000	0.000	0.000	0.000
33	C	38	VAL	0	0.052	0.014	2.732	-5.329	-2.308	1.333	-1.082	-3.271	0.012
34	C	39	CYS	0	-0.067	-0.021	5.394	-0.772	-0.617	-0.001	-0.008	-0.147	0.000
35	C	40	ALA	0	0.031	0.028	4.829	-0.627	-0.627	0.000	0.000	0.000	0.000
36	C	41	ALA	0	-0.003	-0.009	5.977	0.318	0.318	0.000	0.000	0.000	0.000
37	C	42	PHE	0	0.006	0.009	8.731	-0.517	-0.517	0.000	0.000	0.000	0.000
38	C	43	ASP	-1	-0.731	-0.852	10.303	-1.480	-1.480	0.000	0.000	0.000	0.000
39	C	44	THR	0	-0.033	-0.042	12.236	0.055	0.055	0.000	0.000	0.000	0.000
40	C	45	LYS	1	0.909	0.969	14.715	1.097	1.097	0.000	0.000	0.000	0.000
41	C	46	THR	0	-0.017	-0.024	12.374	0.048	0.048	0.000	0.000	0.000	0.000
42	C	47	GLY	0	0.000	0.015	15.147	0.042	0.042	0.000	0.000	0.000	0.000
43	C	48	LEU	0	0.007	0.018	10.447	-0.050	-0.050	0.000	0.000	0.000	0.000
44	C	49	ARG	1	0.960	0.977	5.286	2.950	2.950	0.000	0.000	0.000	0.000
45	C	50	VAL	0	-0.003	-0.016	5.893	-0.508	-0.508	0.000	0.000	0.000	0.000
46	C	51	ALA	0	0.007	0.006	2.756	-0.747	1.463	1.353	-0.975	-2.587	0.007
47	C	52	VAL	0	0.005	-0.001	2.887	-4.389	-2.829	0.508	-0.779	-1.289	-0.008
48	C	53	LYS	1	0.853	0.908	2.537	-7.374	-2.842	3.913	-2.559	-5.886	0.026
49	C	54	LYS	1	0.836	0.935	3.788	-2.229	-2.141	0.006	0.053	-0.148	0.000
50	C	55	LEU	0	-0.003	-0.011	5.098	1.046	1.046	0.000	0.000	0.000	0.000
51	C	56	SER	0	-0.017	-0.033	8.069	-0.216	-0.216	0.000	0.000	0.000	0.000
52	C	57	ARG	1	0.876	0.925	11.542	-0.816	-0.816	0.000	0.000	0.000	0.000
53	C	58	PRO	0	0.050	0.042	10.601	0.022	0.022	0.000	0.000	0.000	0.000
54	C	59	PHE	0	0.072	0.020	12.421	-0.054	-0.054	0.000	0.000	0.000	0.000
55	C	60	GLN	0	0.016	0.014	15.785	0.074	0.074	0.000	0.000	0.000	0.000
56	C	61	SER	0	0.015	0.011	16.826	0.008	0.008	0.000	0.000	0.000	0.000
57	C	62	ILE	0	0.093	0.041	16.542	-0.044	-0.044	0.000	0.000	0.000	0.000
58	C	63	ILE	0	0.037	0.026	13.507	-0.069	-0.069	0.000	0.000	0.000	0.000
59	C	64	HIS	0	-0.094	-0.056	12.414	0.026	0.026	0.000	0.000	0.000	0.000
60	C	65	ALA	0	0.029	0.024	11.681	-0.160	-0.160	0.000	0.000	0.000	0.000
61	C	66	LYS	1	0.797	0.900	11.350	0.006	0.006	0.000	0.000	0.000	0.000
62	C	67	ARG	1	0.837	0.899	8.344	-0.732	-0.732	0.000	0.000	0.000	0.000
63	C	68	THR	0	-0.052	-0.031	6.978	-0.474	-0.474	0.000	0.000	0.000	0.000
64	C	69	TYR	0	-0.003	0.013	7.463	-0.506	-0.506	0.000	0.000	0.000	0.000
65	C	70	ARG	1	0.776	0.858	4.997	0.330	0.330	0.000	0.000	0.000	0.000
66	C	71	GLU	-1	-0.762	-0.858	1.758	-22.787	-28.447	19.326	-6.031	-7.635	-0.063
67	C	72	LEU	0	-0.026	-0.008	3.239	-1.754	-0.780	0.069	-0.468	-0.575	-0.004
68	C	73	ARG	1	0.893	0.940	5.855	1.059	1.059	0.000	0.000	0.000	0.000
69	C	74	LEU	0	-0.024	0.001	2.567	-0.852	0.031	0.683	-0.283	-1.283	-0.002
70	C	75	LEU	0	-0.045	-0.026	2.067	-2.170	-0.369	5.091	-1.410	-5.483	0.000
71	C	76	LYS	1	0.775	0.871	4.503	1.390	1.474	0.000	-0.021	-0.063	0.000
72	C	77	HIS	0	-0.054	-0.023	7.482	0.091	0.091	0.000	0.000	0.000	0.000
73	C	78	MET	0	-0.055	-0.015	5.610	0.186	0.186	0.000	0.000	0.000	0.000
74	C	79	LYS	1	0.935	0.961	7.766	0.816	0.816	0.000	0.000	0.000	0.000
75	C	80	HIS	0	0.084	0.043	9.838	0.093	0.093	0.000	0.000	0.000	0.000
76	C	81	GLU	-1	-0.858	-0.929	10.307	-0.249	-0.249	0.000	0.000	0.000	0.000
77	C	82	ASN	0	-0.016	-0.010	11.078	-0.179	-0.179	0.000	0.000	0.000	0.000
78	C	83	VAL	0	-0.026	-0.006	5.683	0.726	0.726	0.000	0.000	0.000	0.000
79	C	84	ILE	0	-0.077	-0.020	2.520	-5.118	-2.164	1.820	-1.222	-3.552	0.013
80	C	85	GLY	0	0.084	0.039	5.147	0.041	0.271	-0.001	-0.006	-0.223	0.000
81	C	86	LEU	0	-0.066	-0.036	4.814	-1.211	-1.211	0.000	0.000	0.000	0.000
82	C	87	LEU	0	-0.014	-0.011	6.235	0.363	0.363	0.000	0.000	0.000	0.000
83	C	88	ASP	-1	-0.851	-0.927	6.968	-1.131	-1.131	0.000	0.000	0.000	0.000
84	C	89	VAL	0	-0.002	0.010	6.530	-0.608	-0.608	0.000	0.000	0.000	0.000
85	C	90	PHE	0	-0.030	-0.006	7.920	0.345	0.345	0.000	0.000	0.000	0.000
86	C	91	THR	0	0.015	-0.027	9.956	0.042	0.042	0.000	0.000	0.000	0.000
87	C	92	PRO	0	-0.011	0.002	12.766	-0.018	-0.018	0.000	0.000	0.000	0.000
88	C	93	ALA	0	-0.035	0.003	15.544	0.036	0.036	0.000	0.000	0.000	0.000
89	C	94	ARG	1	0.951	0.967	17.772	0.221	0.221	0.000	0.000	0.000	0.000
90	C	95	SER	0	-0.007	-0.002	20.356	0.001	0.001	0.000	0.000	0.000	0.000
91	C	96	LEU	0	0.067	0.035	18.962	-0.011	-0.011	0.000	0.000	0.000	0.000
92	C	97	GLU	-1	-0.912	-0.969	20.241	-0.205	-0.205	0.000	0.000	0.000	0.000
93	C	98	GLU	-1	-0.957	-0.979	20.156	-0.161	-0.161	0.000	0.000	0.000	0.000
94	C	99	PHE	0	-0.078	-0.022	12.343	0.005	0.005	0.000	0.000	0.000	0.000
95	C	100	ASN	0	-0.045	-0.040	16.015	0.018	0.018	0.000	0.000	0.000	0.000
96	C	101	ASP	-1	-0.922	-0.958	12.153	0.224	0.224	0.000	0.000	0.000	0.000
97	C	102	VAL	0	0.035	0.011	6.996	-0.109	-0.109	0.000	0.000	0.000	0.000
98	C	103	TYR	0	0.019	0.020	6.388	0.520	0.520	0.000	0.000	0.000	0.000
99	C	104	LEU	0	0.019	0.012	2.119	-1.646	-0.810	2.557	-0.800	-2.592	-0.001
100	C	105	VAL	0	0.029	0.015	2.584	-2.577	-0.992	1.031	-0.970	-1.646	-0.015
101	C	106	THR	0	0.059	0.042	2.195	-12.418	-8.284	6.182	-3.032	-7.283	-0.029
102	C	107	HIS	0	0.101	0.034	3.737	-0.072	0.399	-0.001	0.024	-0.495	0.000
103	C	108	LEU	0	-0.053	-0.018	2.098	-6.938	-4.813	3.206	-1.451	-3.880	0.002
104	C	109	MET	0	-0.023	0.004	2.236	-6.181	-4.805	3.896	-1.749	-3.523	-0.025
105	C	110	GLY	0	0.013	-0.005	3.361	0.261	1.247	0.062	-0.340	-0.708	0.002
106	C	111	ALA	0	-0.027	-0.007	2.455	-4.599	-2.308	2.342	-1.723	-2.911	-0.006
107	C	112	ASP	-1	-0.758	-0.846	2.860	-0.563	1.583	1.539	-0.341	-3.344	-0.009
108	C	113	LEU	0	0.065	0.007	3.995	-1.016	-0.800	0.008	-0.030	-0.195	0.000
109	C	114	ASN	0	-0.005	0.001	6.339	-0.266	-0.266	0.000	0.000	0.000	0.000
110	C	115	ASN	0	-0.108	-0.062	3.821	-2.310	-1.841	0.003	-0.100	-0.371	-0.001
111	C	116	ILE	0	0.043	0.026	7.090	-0.068	-0.068	0.000	0.000	0.000	0.000
112	C	117	VAL	0	0.011	0.032	9.593	0.007	0.007	0.000	0.000	0.000	0.000
113	C	118	LYS	1	0.945	0.971	8.746	0.707	0.707	0.000	0.000	0.000	0.000
114	C	119	CYS	0	-0.081	-0.044	12.294	0.014	0.014	0.000	0.000	0.000	0.000
115	C	120	GLN	0	-0.053	-0.021	14.320	-0.018	-0.018	0.000	0.000	0.000	0.000
116	C	121	LYS	1	0.941	0.982	15.906	-0.133	-0.133	0.000	0.000	0.000	0.000
117	C	122	LEU	0	0.016	0.013	13.481	-0.051	-0.051	0.000	0.000	0.000	0.000
118	C	123	THR	0	-0.006	-0.012	17.843	0.040	0.040	0.000	0.000	0.000	0.000
119	C	124	ASP	-1	-0.744	-0.873	19.969	0.188	0.188	0.000	0.000	0.000	0.000
120	C	125	ASP	-1	-0.861	-0.907	21.671	-0.030	-0.030	0.000	0.000	0.000	0.000
121	C	126	HIS	0	0.042	0.012	13.504	0.015	0.015	0.000	0.000	0.000	0.000
122	C	127	VAL	0	-0.039	-0.029	17.043	0.052	0.052	0.000	0.000	0.000	0.000
123	C	128	GLN	0	-0.036	-0.020	18.232	0.060	0.060	0.000	0.000	0.000	0.000
124	C	129	PHE	0	0.078	0.047	15.125	0.099	0.099	0.000	0.000	0.000	0.000
125	C	130	LEU	0	-0.027	-0.011	12.109	0.069	0.069	0.000	0.000	0.000	0.000
126	C	131	ILE	0	-0.007	-0.026	14.892	0.179	0.179	0.000	0.000	0.000	0.000
127	C	132	TYR	0	-0.020	-0.012	16.943	0.104	0.104	0.000	0.000	0.000	0.000
128	C	133	GLN	0	0.013	0.006	13.109	-0.033	-0.033	0.000	0.000	0.000	0.000
129	C	134	ILE	0	-0.035	-0.011	11.990	0.148	0.148	0.000	0.000	0.000	0.000
130	C	135	LEU	0	-0.003	-0.011	12.660	0.112	0.112	0.000	0.000	0.000	0.000
131	C	136	ARG	1	0.843	0.929	14.812	-0.002	-0.002	0.000	0.000	0.000	0.000
132	C	137	GLY	0	0.018	0.005	10.853	-0.078	-0.078	0.000	0.000	0.000	0.000
133	C	138	LEU	0	-0.056	-0.043	9.358	0.015	0.015	0.000	0.000	0.000	0.000
134	C	139	LYS	1	0.877	0.939	11.354	-0.266	-0.266	0.000	0.000	0.000	0.000
135	C	140	TYR	0	0.035	0.045	8.932	-0.097	-0.097	0.000	0.000	0.000	0.000
136	C	141	ILE	0	0.018	0.014	6.207	-0.098	-0.098	0.000	0.000	0.000	0.000
137	C	142	HIS	0	-0.068	-0.055	9.135	-0.233	-0.233	0.000	0.000	0.000	0.000
138	C	143	SER	0	-0.060	-0.024	11.975	-0.103	-0.103	0.000	0.000	0.000	0.000
139	C	144	ALA	0	0.005	0.004	9.968	-0.063	-0.063	0.000	0.000	0.000	0.000
140	C	145	ASP	-1	-0.979	-0.993	11.779	-0.028	-0.028	0.000	0.000	0.000	0.000
141	C	146	ILE	0	-0.018	0.012	5.831	-0.125	-0.125	0.000	0.000	0.000	0.000
142	C	147	ILE	0	0.003	-0.012	8.672	0.186	0.186	0.000	0.000	0.000	0.000
143	C	148	HIS	0	-0.036	-0.027	6.254	-1.743	-1.743	0.000	0.000	0.000	0.000
144	C	149	ARG	1	0.854	0.923	7.567	-0.923	-0.923	0.000	0.000	0.000	0.000
145	C	150	ASP	-1	-0.881	-0.938	8.784	2.954	2.954	0.000	0.000	0.000	0.000
146	C	151	LEU	0	0.040	0.040	9.124	0.620	0.620	0.000	0.000	0.000	0.000
147	C	152	LYS	1	0.834	0.896	8.950	-4.537	-4.537	0.000	0.000	0.000	0.000
148	C	153	PRO	0	0.051	0.018	8.735	0.582	0.582	0.000	0.000	0.000	0.000
149	C	154	SER	0	-0.001	-0.009	5.294	-0.550	-0.508	-0.001	-0.010	-0.031	0.000
150	C	155	ASN	0	-0.024	-0.010	3.896	-0.128	0.845	0.049	-0.276	-0.745	-0.002
151	C	156	LEU	0	0.012	0.023	5.630	0.162	0.322	-0.001	-0.011	-0.149	0.000
152	C	157	ALA	0	-0.003	0.002	3.137	-1.233	-0.307	0.120	-0.237	-0.809	0.001
153	C	158	VAL	0	-0.008	-0.018	5.089	-0.647	-0.383	0.000	-0.011	-0.253	0.000
154	C	159	ASN	0	0.013	0.007	6.648	-0.520	-0.520	0.000	0.000	0.000	0.000
155	C	160	GLU	-1	-0.949	-0.991	8.384	-1.677	-1.677	0.000	0.000	0.000	0.000
156	C	161	ASP	-1	-0.936	-0.946	11.084	-0.738	-0.738	0.000	0.000	0.000	0.000
157	C	162	CYS	0	-0.093	-0.051	11.474	0.230	0.230	0.000	0.000	0.000	0.000
158	C	163	GLU	-1	-0.855	-0.902	10.512	-0.730	-0.730	0.000	0.000	0.000	0.000
159	C	164	LEU	0	-0.041	-0.040	8.650	-0.179	-0.179	0.000	0.000	0.000	0.000
160	C	165	LYS	1	0.851	0.916	6.103	1.015	1.015	0.000	0.000	0.000	0.000
161	C	166	ILE	0	-0.024	-0.006	5.881	0.690	0.690	0.000	0.000	0.000	0.000
162	C	167	LEU	0	-0.014	-0.006	2.525	-5.695	-0.225	3.061	-1.959	-6.573	0.012
163	C	168	ASP	-1	-0.930	-0.983	1.791	4.999	2.480	14.755	-5.700	-6.536	0.027
164	C	169	PHE	0	0.014	0.008	2.453	-7.373	-6.084	1.970	1.032	-4.291	-0.007
165	C	170	GLY	0	0.041	-0.006	2.554	-6.522	-4.532	1.054	-1.165	-1.879	-0.016
166	C	171	LEU	0	-0.022	-0.001	2.366	-1.390	-0.133	1.725	-0.520	-2.462	0.002
167	C	172	ALA	0	-0.010	-0.010	5.351	0.246	0.296	-0.001	-0.001	-0.049	0.000
168	C	173	ARG	1	0.728	0.820	8.416	-0.785	-0.785	0.000	0.000	0.000	0.000
169	C	174	HIS	0	0.004	0.000	10.101	0.031	0.031	0.000	0.000	0.000	0.000
170	C	175	THR	0	-0.006	0.025	9.319	-0.099	-0.099	0.000	0.000	0.000	0.000
171	C	176	ASP	-1	-0.729	-0.834	11.673	-0.009	-0.009	0.000	0.000	0.000	0.000
172	C	177	ASP	-1	-0.852	-0.926	13.797	0.435	0.435	0.000	0.000	0.000	0.000
173	C	178	GLU	-1	-0.812	-0.887	10.249	0.313	0.313	0.000	0.000	0.000	0.000
174	C	179	MET	0	0.027	0.017	13.504	0.146	0.146	0.000	0.000	0.000	0.000
175	C	180	THR	0	-0.062	-0.045	11.787	0.103	0.103	0.000	0.000	0.000	0.000
176	C	181	GLY	0	0.015	0.018	15.144	-0.066	-0.066	0.000	0.000	0.000	0.000
177	C	182	TYR	0	-0.048	-0.046	11.957	0.139	0.139	0.000	0.000	0.000	0.000
178	C	183	VAL	0	0.023	0.007	15.351	-0.174	-0.174	0.000	0.000	0.000	0.000
179	C	184	ALA	0	0.017	0.010	15.141	0.178	0.178	0.000	0.000	0.000	0.000
180	C	185	THR	0	-0.007	-0.007	13.450	-0.224	-0.224	0.000	0.000	0.000	0.000
181	C	186	ARG	1	0.956	0.986	15.560	-0.879	-0.879	0.000	0.000	0.000	0.000
182	C	187	TRP	0	-0.077	-0.030	14.732	-0.060	-0.060	0.000	0.000	0.000	0.000
183	C	188	TYR	0	0.009	-0.028	13.251	-0.007	-0.007	0.000	0.000	0.000	0.000
184	C	189	ARG	1	0.858	0.951	13.001	-1.640	-1.640	0.000	0.000	0.000	0.000
185	C	190	ALA	0	0.076	0.034	17.071	-0.094	-0.094	0.000	0.000	0.000	0.000
186	C	191	PRO	0	-0.014	-0.004	19.024	-0.002	-0.002	0.000	0.000	0.000	0.000
187	C	192	GLU	-1	-0.774	-0.886	19.730	0.625	0.625	0.000	0.000	0.000	0.000
188	C	193	ILE	0	-0.042	-0.007	15.237	-0.026	-0.026	0.000	0.000	0.000	0.000
189	C	194	MET	0	-0.100	-0.041	18.608	0.094	0.094	0.000	0.000	0.000	0.000
190	C	195	LEU	0	-0.033	-0.014	20.982	-0.024	-0.024	0.000	0.000	0.000	0.000
191	C	196	ASN	0	-0.011	0.000	21.719	0.010	0.010	0.000	0.000	0.000	0.000
192	C	197	TRP	0	-0.006	-0.007	23.649	-0.047	-0.047	0.000	0.000	0.000	0.000
193	C	198	MET	0	-0.041	-0.013	23.761	0.014	0.014	0.000	0.000	0.000	0.000
194	C	199	HIS	0	-0.036	-0.012	22.631	0.019	0.019	0.000	0.000	0.000	0.000
195	C	200	TYR	0	0.019	-0.004	14.293	0.019	0.019	0.000	0.000	0.000	0.000
196	C	201	ASN	0	0.078	0.051	17.762	0.004	0.004	0.000	0.000	0.000	0.000
197	C	202	GLN	0	0.082	0.011	13.239	0.081	0.081	0.000	0.000	0.000	0.000
198	C	203	THR	0	-0.032	-0.023	14.455	0.116	0.116	0.000	0.000	0.000	0.000
199	C	204	VAL	0	-0.032	-0.015	13.405	0.037	0.037	0.000	0.000	0.000	0.000
200	C	205	ASP	-1	-0.684	-0.823	10.528	1.469	1.469	0.000	0.000	0.000	0.000
201	C	206	ILE	0	-0.028	-0.003	13.504	0.095	0.095	0.000	0.000	0.000	0.000
202	C	207	TRP	0	0.003	0.010	16.690	-0.072	-0.072	0.000	0.000	0.000	0.000
203	C	208	SER	0	-0.029	-0.027	13.968	-0.022	-0.022	0.000	0.000	0.000	0.000
204	C	209	VAL	0	0.024	0.013	14.389	0.044	0.044	0.000	0.000	0.000	0.000
205	C	210	GLY	0	0.029	0.016	16.519	-0.075	-0.075	0.000	0.000	0.000	0.000
206	C	211	CYS	0	-0.076	-0.036	17.201	-0.071	-0.071	0.000	0.000	0.000	0.000
207	C	212	ILE	0	0.001	0.008	12.157	-0.044	-0.044	0.000	0.000	0.000	0.000
208	C	213	MET	0	0.039	0.038	15.299	-0.100	-0.100	0.000	0.000	0.000	0.000
209	C	214	ALA	0	-0.019	-0.013	17.884	-0.097	-0.097	0.000	0.000	0.000	0.000
210	C	215	GLU	-1	-0.833	-0.887	13.529	0.991	0.991	0.000	0.000	0.000	0.000
211	C	216	LEU	0	-0.018	-0.006	12.460	-0.095	-0.095	0.000	0.000	0.000	0.000
212	C	217	LEU	0	-0.001	0.005	16.212	-0.103	-0.103	0.000	0.000	0.000	0.000
213	C	218	THR	0	-0.084	-0.056	19.695	-0.057	-0.057	0.000	0.000	0.000	0.000
214	C	219	GLY	0	0.005	0.013	16.875	-0.047	-0.047	0.000	0.000	0.000	0.000
215	C	220	ARG	1	0.894	0.942	17.104	-0.337	-0.337	0.000	0.000	0.000	0.000
216	C	221	THR	0	0.010	0.014	15.754	-0.002	-0.002	0.000	0.000	0.000	0.000
217	C	222	LEU	0	0.027	0.019	17.907	-0.058	-0.058	0.000	0.000	0.000	0.000
218	C	223	PHE	0	0.004	-0.011	20.082	-0.067	-0.067	0.000	0.000	0.000	0.000
219	C	224	PRO	0	0.032	0.007	19.291	0.089	0.089	0.000	0.000	0.000	0.000
220	C	225	GLY	0	-0.002	0.004	20.552	-0.053	-0.053	0.000	0.000	0.000	0.000
221	C	226	THR	0	-0.055	-0.051	21.517	0.074	0.074	0.000	0.000	0.000	0.000
222	C	227	ASP	-1	-0.843	-0.922	23.617	0.659	0.659	0.000	0.000	0.000	0.000
223	C	228	HIS	0	0.050	-0.003	19.911	-0.013	-0.013	0.000	0.000	0.000	0.000
224	C	229	ILE	0	-0.031	0.004	24.608	-0.027	-0.027	0.000	0.000	0.000	0.000
225	C	230	ASP	-1	-0.865	-0.934	25.924	0.559	0.559	0.000	0.000	0.000	0.000
226	C	231	GLN	0	0.006	-0.002	20.894	0.007	0.007	0.000	0.000	0.000	0.000
227	C	232	LEU	0	0.022	0.015	24.587	-0.016	-0.016	0.000	0.000	0.000	0.000
228	C	233	LYS	1	0.915	0.961	27.041	-0.480	-0.480	0.000	0.000	0.000	0.000
229	C	234	LEU	0	-0.015	-0.007	24.019	-0.042	-0.042	0.000	0.000	0.000	0.000
230	C	235	ILE	0	0.032	0.023	22.909	-0.024	-0.024	0.000	0.000	0.000	0.000
231	C	236	LEU	0	0.000	-0.012	26.601	-0.034	-0.034	0.000	0.000	0.000	0.000
232	C	237	ARG	1	0.890	0.956	29.596	-0.461	-0.461	0.000	0.000	0.000	0.000
233	C	238	LEU	0	0.026	0.030	25.726	-0.025	-0.025	0.000	0.000	0.000	0.000
234	C	239	VAL	0	-0.007	-0.016	26.676	-0.028	-0.028	0.000	0.000	0.000	0.000
235	C	240	GLY	0	0.037	0.025	30.124	-0.025	-0.025	0.000	0.000	0.000	0.000
236	C	241	THR	0	-0.058	-0.026	31.576	0.020	0.020	0.000	0.000	0.000	0.000
237	C	242	PRO	0	0.006	-0.007	30.461	-0.013	-0.013	0.000	0.000	0.000	0.000
238	C	243	GLY	0	0.059	0.044	32.707	-0.016	-0.016	0.000	0.000	0.000	0.000
239	C	244	ALA	0	0.008	-0.016	34.922	0.004	0.004	0.000	0.000	0.000	0.000
240	C	245	GLU	-1	-0.941	-0.981	33.551	0.218	0.218	0.000	0.000	0.000	0.000
241	C	246	LEU	0	0.035	0.022	28.093	-0.003	-0.003	0.000	0.000	0.000	0.000
242	C	247	LEU	0	0.023	-0.004	31.776	0.006	0.006	0.000	0.000	0.000	0.000
243	C	248	LYS	1	0.903	0.950	34.079	-0.180	-0.180	0.000	0.000	0.000	0.000
244	C	249	LYS	1	0.803	0.900	28.840	-0.276	-0.276	0.000	0.000	0.000	0.000
245	C	250	ILE	0	-0.019	0.013	29.318	0.013	0.013	0.000	0.000	0.000	0.000
246	C	251	SER	0	0.042	0.020	29.451	-0.014	-0.014	0.000	0.000	0.000	0.000
247	C	252	SER	0	0.029	0.010	28.684	-0.016	-0.016	0.000	0.000	0.000	0.000
248	C	253	GLU	-1	-0.886	-0.961	30.790	0.238	0.238	0.000	0.000	0.000	0.000
249	C	254	SER	0	-0.008	0.006	30.282	0.002	0.002	0.000	0.000	0.000	0.000
250	C	255	ALA	0	0.046	0.018	28.693	0.008	0.008	0.000	0.000	0.000	0.000
251	C	256	ARG	1	0.908	0.950	30.668	-0.249	-0.249	0.000	0.000	0.000	0.000
252	C	257	ASN	0	-0.018	-0.002	33.927	-0.014	-0.014	0.000	0.000	0.000	0.000
253	C	258	TYR	0	0.015	0.018	30.876	-0.004	-0.004	0.000	0.000	0.000	0.000
254	C	259	ILE	0	-0.002	-0.007	30.261	-0.001	-0.001	0.000	0.000	0.000	0.000
255	C	260	GLN	0	-0.052	-0.038	34.019	-0.017	-0.017	0.000	0.000	0.000	0.000
256	C	261	SER	0	-0.070	-0.018	36.010	-0.011	-0.011	0.000	0.000	0.000	0.000
257	C	262	LEU	0	-0.047	-0.017	32.725	0.003	0.003	0.000	0.000	0.000	0.000
258	C	263	THR	0	-0.021	-0.014	37.340	-0.016	-0.016	0.000	0.000	0.000	0.000
259	C	264	GLN	0	-0.014	-0.019	37.887	0.020	0.020	0.000	0.000	0.000	0.000
260	C	265	MET	0	0.012	0.018	32.824	-0.015	-0.015	0.000	0.000	0.000	0.000
261	C	266	PRO	0	0.019	0.014	36.279	0.002	0.002	0.000	0.000	0.000	0.000
262	C	267	LYS	1	0.828	0.891	31.247	-0.290	-0.290	0.000	0.000	0.000	0.000
263	C	268	MET	0	-0.042	-0.003	31.532	-0.019	-0.019	0.000	0.000	0.000	0.000
264	C	269	ASN	0	-0.006	0.002	32.617	0.017	0.017	0.000	0.000	0.000	0.000
265	C	270	PHE	0	0.072	0.017	26.537	0.001	0.001	0.000	0.000	0.000	0.000
266	C	271	ALA	0	0.029	0.025	29.416	0.004	0.004	0.000	0.000	0.000	0.000
267	C	272	ASN	0	-0.057	-0.036	31.595	-0.020	-0.020	0.000	0.000	0.000	0.000
268	C	273	VAL	0	-0.032	-0.007	26.352	-0.001	-0.001	0.000	0.000	0.000	0.000
269	C	274	PHE	0	-0.022	-0.009	22.878	0.009	0.009	0.000	0.000	0.000	0.000
270	C	275	ILE	0	0.012	0.000	26.922	-0.024	-0.024	0.000	0.000	0.000	0.000
271	C	276	GLY	0	-0.046	-0.025	27.764	0.000	0.000	0.000	0.000	0.000	0.000
272	C	277	ALA	0	-0.013	0.008	25.597	-0.015	-0.015	0.000	0.000	0.000	0.000
273	C	278	ASN	0	0.028	0.005	26.440	-0.006	-0.006	0.000	0.000	0.000	0.000
274	C	279	PRO	0	0.026	-0.005	28.062	0.026	0.026	0.000	0.000	0.000	0.000
275	C	280	LEU	0	0.008	0.007	28.709	0.017	0.017	0.000	0.000	0.000	0.000
276	C	281	ALA	0	0.050	0.029	24.117	0.023	0.023	0.000	0.000	0.000	0.000
277	C	282	VAL	0	-0.023	-0.019	25.608	0.042	0.042	0.000	0.000	0.000	0.000
278	C	283	ASP	-1	-0.826	-0.893	27.838	0.256	0.256	0.000	0.000	0.000	0.000
279	C	284	LEU	0	0.021	0.013	22.018	0.015	0.015	0.000	0.000	0.000	0.000
280	C	285	LEU	0	0.017	-0.010	21.454	0.039	0.039	0.000	0.000	0.000	0.000
281	C	286	GLU	-1	-0.833	-0.900	25.048	0.333	0.333	0.000	0.000	0.000	0.000
282	C	287	LYS	1	0.849	0.919	25.380	-0.248	-0.248	0.000	0.000	0.000	0.000
283	C	288	MET	0	-0.017	0.006	20.524	0.030	0.030	0.000	0.000	0.000	0.000
284	C	289	LEU	0	-0.061	-0.023	21.518	0.051	0.051	0.000	0.000	0.000	0.000
285	C	290	VAL	0	0.018	0.020	24.036	-0.033	-0.033	0.000	0.000	0.000	0.000
286	C	291	LEU	0	0.010	-0.013	24.218	0.039	0.039	0.000	0.000	0.000	0.000
287	C	292	ASP	-1	-0.830	-0.920	25.036	0.327	0.327	0.000	0.000	0.000	0.000
288	C	293	SER	0	0.050	0.014	21.116	-0.019	-0.019	0.000	0.000	0.000	0.000
289	C	294	ASP	-1	-0.810	-0.880	22.653	0.284	0.284	0.000	0.000	0.000	0.000
290	C	295	LYS	1	0.825	0.909	25.257	-0.256	-0.256	0.000	0.000	0.000	0.000
291	C	296	ARG	1	0.703	0.853	19.257	-0.608	-0.608	0.000	0.000	0.000	0.000
292	C	297	ILE	0	0.006	0.020	21.080	-0.016	-0.016	0.000	0.000	0.000	0.000
293	C	298	THR	0	0.053	0.008	18.835	0.051	0.051	0.000	0.000	0.000	0.000
294	C	299	ALA	0	0.068	0.023	15.129	-0.011	-0.011	0.000	0.000	0.000	0.000
295	C	300	ALA	0	0.027	0.007	17.238	-0.027	-0.027	0.000	0.000	0.000	0.000
296	C	301	GLN	0	-0.011	-0.010	19.566	-0.003	-0.003	0.000	0.000	0.000	0.000
297	C	302	ALA	0	-0.015	-0.013	19.605	-0.023	-0.023	0.000	0.000	0.000	0.000
298	C	303	LEU	0	-0.013	-0.001	17.268	-0.009	-0.009	0.000	0.000	0.000	0.000
299	C	304	ALA	0	0.040	0.037	21.375	-0.035	-0.035	0.000	0.000	0.000	0.000
300	C	305	HIS	0	-0.110	-0.056	24.397	-0.023	-0.023	0.000	0.000	0.000	0.000
301	C	306	ALA	0	0.031	-0.001	26.293	-0.008	-0.008	0.000	0.000	0.000	0.000
302	C	307	TYR	0	-0.101	-0.078	21.656	-0.010	-0.010	0.000	0.000	0.000	0.000
303	C	308	PHE	0	0.010	-0.001	20.726	0.011	0.011	0.000	0.000	0.000	0.000
304	C	309	ALA	0	-0.014	0.005	25.237	-0.022	-0.022	0.000	0.000	0.000	0.000
305	C	310	GLN	0	-0.037	-0.023	25.554	-0.015	-0.015	0.000	0.000	0.000	0.000
306	C	311	TYR	0	-0.065	-0.055	20.552	-0.025	-0.025	0.000	0.000	0.000	0.000
307	C	312	HIS	0	-0.104	-0.065	22.842	-0.019	-0.019	0.000	0.000	0.000	0.000
308	C	313	ASP	-1	-0.819	-0.908	23.333	-0.092	-0.092	0.000	0.000	0.000	0.000
309	C	314	PRO	0	-0.098	-0.042	23.088	0.008	0.008	0.000	0.000	0.000	0.000
310	C	315	ASP	-1	-0.966	-0.972	23.439	-0.050	-0.050	0.000	0.000	0.000	0.000
311	C	316	ASP	-1	-0.891	-0.945	20.255	-0.177	-0.177	0.000	0.000	0.000	0.000
312	C	317	GLU	-1	-0.797	-0.873	18.241	0.176	0.176	0.000	0.000	0.000	0.000
313	C	318	PRO	0	0.008	0.012	15.711	0.030	0.030	0.000	0.000	0.000	0.000
314	C	319	VAL	0	-0.025	-0.026	15.198	0.079	0.079	0.000	0.000	0.000	0.000
315	C	320	ALA	0	-0.025	-0.018	11.892	-0.049	-0.049	0.000	0.000	0.000	0.000
316	C	321	ASP	-1	-0.885	-0.929	13.938	-0.300	-0.300	0.000	0.000	0.000	0.000
317	C	322	PRO	0	-0.045	-0.041	14.435	-0.006	-0.006	0.000	0.000	0.000	0.000
318	C	323	TYR	0	0.017	0.008	7.764	-0.096	-0.096	0.000	0.000	0.000	0.000
319	C	324	ASP	-1	-0.867	-0.906	13.217	-0.316	-0.316	0.000	0.000	0.000	0.000
320	C	325	GLN	0	0.068	0.016	10.154	-0.151	-0.151	0.000	0.000	0.000	0.000
321	C	326	SER	0	-0.041	-0.038	12.512	0.028	0.028	0.000	0.000	0.000	0.000
322	C	327	PHE	0	-0.029	-0.017	8.302	0.068	0.068	0.000	0.000	0.000	0.000
323	C	328	GLU	-1	-0.666	-0.821	9.249	-0.452	-0.452	0.000	0.000	0.000	0.000
324	C	329	SER	0	-0.078	-0.027	13.452	0.069	0.069	0.000	0.000	0.000	0.000
325	C	330	ARG	1	0.906	0.957	16.158	0.343	0.343	0.000	0.000	0.000	0.000
326	C	331	ASP	-1	-0.893	-0.941	17.112	-0.017	-0.017	0.000	0.000	0.000	0.000
327	C	332	LEU	0	-0.041	-0.021	16.945	-0.002	-0.002	0.000	0.000	0.000	0.000
328	C	333	LEU	0	-0.002	-0.008	19.428	0.032	0.032	0.000	0.000	0.000	0.000
329	C	334	ILE	0	-0.028	-0.019	18.206	-0.038	-0.038	0.000	0.000	0.000	0.000
330	C	335	ASP	-1	-0.881	-0.951	18.248	-0.157	-0.157	0.000	0.000	0.000	0.000
331	C	336	GLU	-1	-0.877	-0.925	19.594	-0.193	-0.193	0.000	0.000	0.000	0.000
332	C	337	TRP	0	-0.004	-0.003	13.517	-0.094	-0.094	0.000	0.000	0.000	0.000
333	C	338	LYS	1	0.915	0.975	14.584	0.039	0.039	0.000	0.000	0.000	0.000
334	C	339	SER	0	0.041	0.007	16.106	-0.063	-0.063	0.000	0.000	0.000	0.000
335	C	340	LEU	0	-0.007	0.011	14.625	-0.044	-0.044	0.000	0.000	0.000	0.000
336	C	341	THR	0	-0.032	-0.037	10.562	-0.134	-0.134	0.000	0.000	0.000	0.000
337	C	342	TYR	0	0.015	-0.004	12.905	-0.109	-0.109	0.000	0.000	0.000	0.000
338	C	343	ASP	-1	-0.870	-0.935	15.524	-0.528	-0.528	0.000	0.000	0.000	0.000
339	C	344	GLU	-1	-0.921	-0.956	11.055	-0.967	-0.967	0.000	0.000	0.000	0.000
340	C	345	VAL	0	-0.025	-0.008	10.443	-0.112	-0.112	0.000	0.000	0.000	0.000
341	C	346	ILE	0	-0.039	-0.015	12.634	-0.019	-0.019	0.000	0.000	0.000	0.000
342	C	347	SER	0	-0.045	-0.021	15.271	-0.006	-0.006	0.000	0.000	0.000	0.000
343	C	348	PHE	0	-0.036	-0.007	10.418	-0.014	-0.014	0.000	0.000	0.000	0.000
344	C	349	VAL	0	-0.015	-0.007	13.820	0.063	0.063	0.000	0.000	0.000	0.000
345	C	350	PRO	0	-0.091	-0.042	12.636	-0.046	-0.046	0.000	0.000	0.000	0.000
346	C	351	PRO	-1	-0.934	-0.954	11.163	-1.051	-1.051	0.000	0.000	0.000	0.000

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