FMO DATABASE

FMODB ID: PGG1P

Calculation Name: 3D7Z-A-Xray12

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: n~3~-cyclopropyl-n~4~'-(cyclopropylmethyl)-6-methylbiphenyl-3,4'-dicarboxamide

ligand 3-letter code: GK5

PDB ID: 3D7Z

Chain ID: A

ChEMBL ID: CHEMBL260

UniProt ID: Q16539

Base Structure: X-ray

Registration Date: 2017-08-22

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Homology modeling
Water	No
Procedure	Auto-FMO protocol ver. 1.20160629

FMO calculation

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5770911.367329
FMO2-HF: Nuclear repulsion	5630849.498689
FMO2-HF: Total energy	-140061.86864
FMO2-MP2: Total energy	-140471.002594

3D Structure

Snapshot

Ligand structure

GK5

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.
-108.931	-63.716	67.339	-32.195	-80.361	0.031

Interactive mode: IFIE and PIEDA for fragment #347(A:401:GK5)

Summations of interaction energy for fragment #347(A:401:GK5)

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.
-108.931	-63.716	67.339	-32.195	-80.361	-0.031

Interaction energy analysis for fragmet #347(A:401:GK5)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.030 / q_NPA : -0.006

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	A	6	PRO	1	0.858	0.905	15.851	0.357	0.357	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.076	0.061	18.728	-0.037	-0.037	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.013	0.007	13.368	0.008	0.008	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.028	-0.031	14.486	0.039	0.039	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.954	0.976	16.022	0.260	0.260	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.029	0.010	14.622	0.029	0.029	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.944	-0.974	15.922	-0.220	-0.220	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.024	0.006	11.192	0.059	0.059	0.000	0.000	0.000	0.000
9	A	14	ASN	0	-0.001	-0.008	9.586	-0.005	-0.005	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.922	0.964	13.588	0.102	0.102	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.029	0.002	13.542	-0.067	-0.067	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.019	-0.007	15.500	0.040	0.040	0.000	0.000	0.000	0.000
13	A	18	TRP	0	-0.015	-0.010	6.373	-0.096	-0.096	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.905	-0.969	13.052	-0.313	-0.313	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.001	0.003	10.101	-0.136	-0.136	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.037	-0.010	11.537	0.117	0.117	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.858	-0.948	13.836	-0.076	-0.076	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.813	0.902	12.724	0.253	0.253	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.080	-0.075	9.753	0.112	0.112	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.006	0.004	12.537	-0.028	-0.028	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.008	-0.014	13.064	0.022	0.022	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.009	0.013	9.687	0.122	0.122	0.000	0.000	0.000	0.000
23	A	28	SER	0	-0.010	-0.005	9.100	-0.121	-0.121	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.012	-0.004	8.329	0.203	0.203	0.000	0.000	0.000	0.000
25	A	30	VAL	0	0.023	0.009	3.419	-0.348	0.185	0.014	-0.077	-0.471	0.000
26	A	31	GLY	0	0.008	-0.005	3.571	-0.775	-0.513	0.006	-0.063	-0.204	0.000
27	A	32	SER	0	-0.025	-0.016	4.401	-0.297	-0.197	0.000	-0.009	-0.091	0.000
28	A	33	GLY	0	0.002	0.006	8.061	-0.047	-0.047	0.000	0.000	0.000	0.000
29	A	34	ALA	0	0.012	0.017	6.123	-0.047	-0.047	0.000	0.000	0.000	0.000
30	A	35	TYR	0	-0.031	-0.025	2.600	-7.174	-2.418	1.150	-1.520	-4.386	-0.015
31	A	36	GLY	0	0.000	0.007	4.407	0.209	0.410	-0.001	-0.027	-0.173	0.000
32	A	37	SER	0	-0.038	-0.036	6.905	0.118	0.118	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.016	0.009	2.556	-2.390	-0.427	1.032	-0.674	-2.321	0.005
34	A	39	CYS	0	-0.039	0.013	4.936	0.016	0.189	-0.001	-0.008	-0.164	0.000
35	A	40	ALA	0	0.021	0.023	5.755	0.079	0.079	0.000	0.000	0.000	0.000
36	A	41	ALA	0	0.023	0.006	7.543	-0.527	-0.527	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.017	-0.009	9.727	0.342	0.342	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.710	-0.825	10.402	-0.165	-0.165	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.044	-0.041	12.296	0.042	0.042	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.919	0.960	15.108	0.065	0.065	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.019	-0.024	12.495	0.050	0.050	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.007	0.011	15.148	0.047	0.047	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.000	0.010	10.189	0.181	0.181	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.947	0.974	8.118	-2.267	-2.267	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.015	0.004	6.057	0.538	0.538	0.000	0.000	0.000	0.000
46	A	51	ALA	0	0.004	0.008	2.274	-0.619	0.750	1.838	-0.884	-2.323	0.006
47	A	52	VAL	0	-0.010	-0.016	3.009	-4.194	-2.814	0.491	-0.628	-1.244	-0.007
48	A	53	LYS	1	0.862	0.914	2.390	-0.885	3.933	3.671	-2.622	-5.866	0.021
49	A	54	LYS	1	0.898	0.981	3.734	0.006	0.167	0.014	0.045	-0.220	0.000
50	A	55	LEU	0	-0.020	-0.016	5.456	0.340	0.340	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.008	-0.009	8.234	0.321	0.321	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.926	0.949	11.505	0.520	0.520	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.058	0.042	10.962	0.025	0.025	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.072	0.009	12.736	-0.037	-0.037	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.013	-0.001	16.029	0.083	0.083	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.015	0.010	16.632	0.060	0.060	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.103	0.042	16.523	-0.081	-0.081	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.025	0.019	13.390	-0.089	-0.089	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.091	-0.051	12.431	-0.116	-0.116	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.059	0.042	11.706	-0.218	-0.218	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.865	0.940	11.239	0.614	0.614	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.909	0.952	7.980	1.115	1.115	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.024	-0.004	6.915	-0.574	-0.574	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.050	0.037	7.663	-0.396	-0.396	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.791	0.869	5.019	1.346	1.346	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.796	-0.881	1.944	-22.548	-22.640	10.762	-4.087	-6.583	-0.047
67	A	72	LEU	0	-0.018	-0.005	3.444	-1.382	-0.682	0.031	-0.297	-0.433	-0.002
68	A	73	ARG	1	0.873	0.919	6.047	1.355	1.355	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.030	-0.009	2.620	-0.745	0.143	0.593	-0.248	-1.233	-0.002
70	A	75	LEU	0	-0.016	-0.014	2.067	-1.989	-0.823	5.973	-1.462	-5.677	-0.001
71	A	76	LYS	1	0.772	0.869	4.560	1.579	1.658	0.000	-0.020	-0.058	0.000
72	A	77	HIS	0	-0.051	-0.025	7.562	0.193	0.193	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.082	-0.009	5.194	0.259	0.259	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.949	0.963	8.098	0.359	0.359	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.093	0.049	10.336	0.100	0.100	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.847	-0.926	10.542	0.916	0.916	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.028	-0.010	10.267	0.097	0.097	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.028	-0.008	5.789	0.370	0.370	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.096	-0.023	2.138	-4.349	-1.366	2.503	-1.365	-4.121	0.013
80	A	85	GLY	0	0.104	0.041	4.949	-0.508	-0.299	-0.001	-0.010	-0.198	0.000
81	A	86	LEU	0	-0.099	-0.050	5.242	-0.437	-0.437	0.000	0.000	0.000	0.000
82	A	87	LEU	0	-0.015	-0.010	6.977	0.344	0.344	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.814	-0.880	7.447	-0.601	-0.601	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.005	0.009	7.064	-0.647	-0.647	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.025	-0.008	8.362	0.322	0.322	0.000	0.000	0.000	0.000
86	A	91	THR	0	0.010	-0.019	10.470	-0.133	-0.133	0.000	0.000	0.000	0.000
87	A	92	PRO	0	0.001	0.003	13.282	0.058	0.058	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.050	0.002	16.261	0.067	0.067	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.942	0.934	18.328	0.309	0.309	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.016	-0.001	20.820	0.023	0.023	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.068	0.021	19.300	-0.039	-0.039	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.973	-0.976	20.686	-0.375	-0.375	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.863	-0.915	20.415	-0.429	-0.429	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.064	-0.024	12.858	-0.040	-0.040	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.037	-0.049	16.111	-0.046	-0.046	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.922	-0.942	12.143	-0.851	-0.851	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.010	-0.007	7.279	0.061	0.061	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.023	0.018	6.748	-0.023	-0.023	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.012	0.002	2.445	-1.257	0.074	0.730	-0.357	-1.704	-0.001
100	A	105	VAL	0	0.013	0.012	2.852	-3.047	-1.378	0.292	-0.845	-1.116	-0.010
101	A	106	THR	0	0.070	0.033	2.345	-7.057	-4.703	7.030	-2.540	-6.843	-0.023
102	A	107	HIS	0	0.066	0.019	4.147	0.293	0.745	-0.001	-0.027	-0.425	0.000
103	A	108	LEU	0	-0.045	-0.007	2.696	-5.914	-1.811	1.154	-1.835	-3.422	0.010
104	A	109	MET	0	-0.015	-0.006	2.015	-10.499	-9.869	4.396	-2.116	-2.909	0.025
105	A	110	GLY	0	-0.007	-0.011	2.461	-3.131	-1.128	1.106	-1.068	-2.041	-0.017
106	A	111	ALA	0	0.007	0.007	2.195	-2.655	-1.847	2.478	-1.510	-1.777	-0.003
107	A	112	ASP	-1	-0.824	-0.916	2.556	-4.792	-2.832	0.897	-0.017	-2.841	-0.014
108	A	113	LEU	0	0.065	0.013	4.071	0.357	0.527	0.007	-0.033	-0.145	0.000
109	A	114	ASN	0	-0.029	-0.013	6.722	0.251	0.251	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.075	-0.055	4.494	0.358	0.439	-0.001	-0.002	-0.078	0.000
111	A	116	ILE	0	0.046	0.043	7.036	0.083	0.083	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.004	0.007	9.506	0.017	0.017	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.859	0.946	8.866	0.063	0.063	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.086	-0.052	10.320	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	120	GLN	0	0.032	0.029	10.891	0.028	0.028	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.916	0.961	14.482	-0.280	-0.280	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.040	0.024	13.705	0.027	0.027	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.039	-0.019	17.753	-0.039	-0.039	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.746	-0.878	19.857	0.341	0.341	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.847	-0.887	20.900	0.489	0.489	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.073	0.033	16.022	0.014	0.014	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.019	-0.009	16.307	0.062	0.062	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.033	-0.017	17.627	0.048	0.048	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.072	0.042	14.467	0.017	0.017	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.004	-0.007	10.806	0.077	0.077	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.017	-0.026	13.947	0.086	0.086	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.028	-0.028	16.265	0.050	0.050	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.011	-0.010	12.709	0.136	0.136	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.027	-0.007	11.780	0.100	0.100	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.010	-0.013	13.008	0.005	0.005	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.847	0.934	15.229	-0.739	-0.739	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.020	0.009	11.297	-0.056	-0.056	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.037	-0.035	9.623	-0.082	-0.082	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.865	0.933	11.729	-0.430	-0.430	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.034	0.036	9.495	-0.113	-0.113	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.026	0.009	6.367	-0.120	-0.120	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.110	-0.081	9.666	-0.166	-0.166	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.064	-0.026	12.537	-0.082	-0.082	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.009	0.007	10.547	-0.043	-0.043	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.936	-0.969	12.203	-0.263	-0.263	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.042	-0.002	6.035	-0.153	-0.153	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.030	-0.022	9.285	0.170	0.170	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.016	-0.023	6.099	-1.306	-1.306	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.872	0.923	7.666	0.288	0.288	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.880	-0.932	8.074	0.366	0.366	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.041	0.056	9.074	0.274	0.274	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.937	0.959	9.756	-0.661	-0.661	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.070	0.041	9.331	0.211	0.211	0.000	0.000	0.000	0.000
149	A	154	SER	0	0.013	-0.001	5.854	0.035	0.035	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.057	-0.041	4.931	-1.633	-1.463	-0.001	-0.008	-0.161	0.000
151	A	156	LEU	0	0.020	0.028	6.341	1.382	1.382	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.016	0.015	2.662	-2.776	-1.333	0.411	-0.545	-1.309	0.004
153	A	158	VAL	0	-0.002	-0.005	3.706	0.226	0.400	0.003	0.020	-0.198	0.000
154	A	159	ASN	0	-0.072	-0.050	5.746	0.247	0.247	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.942	-0.995	8.012	0.693	0.693	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.922	-0.930	10.760	0.918	0.918	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.067	-0.051	10.630	-0.134	-0.134	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.839	-0.889	10.947	1.309	1.309	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.032	-0.014	8.024	0.451	0.451	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.848	0.907	5.309	-2.260	-2.260	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.013	-0.004	6.025	0.255	0.255	0.000	0.000	0.000	0.000
162	A	167	LEU	0	-0.008	-0.008	2.761	-5.016	-0.084	2.368	-1.603	-5.697	0.014
163	A	168	ASP	-1	-0.918	-0.975	1.786	-4.561	-7.415	14.123	-5.221	-6.049	0.029
164	A	169	PHE	0	0.010	0.009	2.577	-7.386	-6.061	2.014	0.814	-4.153	-0.009
165	A	170	GLY	0	0.012	-0.005	2.774	-4.566	-2.975	0.401	-0.791	-1.201	-0.010
166	A	171	LEU	0	-0.023	-0.019	2.471	-1.527	-0.339	1.858	-0.553	-2.493	0.003
167	A	172	ALA	0	-0.053	-0.032	5.237	0.208	0.244	-0.001	-0.002	-0.033	0.000
168	A	173	ARG	1	0.921	0.963	5.569	0.133	0.133	0.000	0.000	0.000	0.000
169	A	174	HIS	0	-0.043	-0.026	9.864	-0.010	-0.010	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.030	-0.003	12.818	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.860	-0.941	16.427	-0.146	-0.146	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.965	-0.960	19.527	-0.117	-0.117	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.840	-0.917	13.902	-0.251	-0.251	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.044	0.017	13.861	0.040	0.040	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.036	-0.039	18.287	0.024	0.024	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.020	0.013	21.815	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.013	-0.008	19.862	0.010	0.010	0.000	0.000	0.000	0.000
178	A	183	VAL	0	0.004	0.011	17.248	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.052	0.012	13.413	0.016	0.016	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.105	-0.087	13.715	0.062	0.062	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.855	0.905	15.006	0.026	0.026	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.046	0.001	15.890	0.019	0.019	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.038	-0.060	14.016	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.892	0.948	11.939	-0.046	-0.046	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.039	0.022	16.968	-0.017	-0.017	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.020	0.007	19.004	-0.027	-0.027	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.748	-0.868	19.578	0.057	0.057	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.026	-0.004	14.233	-0.029	-0.029	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.060	-0.009	18.768	-0.020	-0.020	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.025	-0.031	20.001	-0.018	-0.018	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.031	-0.004	19.799	-0.017	-0.017	0.000	0.000	0.000	0.000
192	A	197	TRP	0	-0.006	-0.016	22.221	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	198	MET	0	0.001	-0.013	22.399	0.001	0.001	0.000	0.000	0.000	0.000
194	A	199	HIS	0	-0.003	0.014	18.403	-0.029	-0.029	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.038	0.015	13.457	0.006	0.006	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.067	0.048	15.872	-0.009	-0.009	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.103	0.039	13.495	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	203	THR	0	0.001	-0.027	14.454	0.073	0.073	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.036	-0.026	13.261	0.025	0.025	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.699	-0.828	10.834	0.413	0.413	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.018	0.000	13.666	0.075	0.075	0.000	0.000	0.000	0.000
202	A	207	TRP	0	0.002	0.013	16.872	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.001	-0.012	13.960	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.001	0.005	14.536	0.022	0.022	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.046	0.021	16.638	-0.009	-0.009	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.083	-0.045	17.759	-0.030	-0.030	0.000	0.000	0.000	0.000
207	A	212	ILE	0	-0.005	0.006	12.516	-0.023	-0.023	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.009	0.021	15.826	-0.011	-0.011	0.000	0.000	0.000	0.000
209	A	214	ALA	0	0.003	-0.007	18.122	-0.020	-0.020	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.830	-0.878	14.445	0.183	0.183	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.051	-0.019	13.135	-0.015	-0.015	0.000	0.000	0.000	0.000
212	A	217	LEU	0	-0.014	0.004	16.887	-0.011	-0.011	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.067	-0.030	20.341	-0.022	-0.022	0.000	0.000	0.000	0.000
214	A	219	GLY	0	0.007	0.003	17.308	-0.016	-0.016	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.857	0.923	17.703	-0.171	-0.171	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.024	0.024	16.633	0.009	0.009	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.028	0.020	18.662	-0.011	-0.011	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.008	-0.017	20.751	-0.018	-0.018	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.013	0.018	20.155	-0.007	-0.007	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.003	-0.012	21.459	-0.011	-0.011	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.012	-0.026	22.766	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.854	-0.918	24.832	-0.018	-0.018	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.065	0.023	20.753	0.023	0.023	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.021	-0.001	24.733	0.010	0.010	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.872	-0.948	27.174	0.044	0.044	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.032	-0.005	20.289	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	232	LEU	0	0.000	0.004	25.950	0.013	0.013	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.936	0.967	27.123	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.023	0.002	25.150	0.007	0.007	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.003	0.003	23.123	0.009	0.009	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.027	-0.024	27.391	0.004	0.004	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.932	0.983	28.936	-0.075	-0.075	0.000	0.000	0.000	0.000
233	A	238	LEU	0	0.001	0.012	26.600	0.001	0.001	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.004	-0.022	26.655	0.003	0.003	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.006	0.018	30.069	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.008	-0.005	31.185	0.000	0.000	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.017	-0.002	30.013	0.003	0.003	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.048	0.036	32.246	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.025	-0.012	33.866	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.912	-0.948	32.035	0.021	0.021	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.049	0.030	26.719	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.021	0.006	30.058	-0.008	-0.008	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.913	0.944	31.957	0.002	0.002	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.787	0.885	27.636	-0.025	-0.025	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.042	0.011	27.341	-0.007	-0.007	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.043	0.024	26.686	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.005	0.016	26.802	-0.006	-0.006	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.800	-0.920	28.800	-0.046	-0.046	0.000	0.000	0.000	0.000
249	A	254	SER	0	-0.027	-0.008	30.207	0.010	0.010	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.028	0.016	27.696	0.006	0.006	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.802	0.901	29.729	0.053	0.053	0.000	0.000	0.000	0.000
252	A	257	ASN	0	-0.018	-0.020	32.185	0.006	0.006	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.073	0.045	30.447	0.007	0.007	0.000	0.000	0.000	0.000
254	A	259	ILE	0	-0.009	0.017	29.190	0.007	0.007	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.034	-0.032	32.771	0.002	0.002	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.105	-0.053	35.594	0.002	0.002	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.049	-0.018	32.303	0.003	0.003	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.011	-0.010	36.904	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	264	GLN	0	-0.016	-0.011	37.482	0.006	0.006	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.004	-0.003	33.980	0.001	0.001	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.017	0.004	36.019	0.000	0.000	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.888	0.947	31.158	-0.115	-0.115	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.030	-0.003	32.507	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	269	ASN	0	0.010	-0.001	33.744	0.013	0.013	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.096	0.028	27.096	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.033	0.024	30.256	0.010	0.010	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.050	-0.031	32.622	0.003	0.003	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.059	-0.016	27.559	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.026	-0.016	23.815	0.004	0.004	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.027	0.014	28.090	0.007	0.007	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.035	-0.017	28.501	0.006	0.006	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.011	0.006	26.111	0.011	0.011	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.032	0.013	26.278	-0.030	-0.030	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.039	0.011	28.002	0.004	0.004	0.000	0.000	0.000	0.000
275	A	280	LEU	0	-0.006	-0.003	28.035	-0.006	-0.006	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.051	0.025	24.036	0.008	0.008	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.045	-0.028	25.645	0.001	0.001	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.769	-0.864	28.018	0.176	0.176	0.000	0.000	0.000	0.000
279	A	284	LEU	0	-0.006	0.005	22.401	-0.008	-0.008	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.042	0.003	21.971	0.000	0.000	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.927	-0.966	25.276	0.132	0.132	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.816	0.899	25.714	-0.188	-0.188	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.011	0.002	19.584	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.056	-0.012	21.791	-0.008	-0.008	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.011	0.015	23.957	-0.022	-0.022	0.000	0.000	0.000	0.000
286	A	291	LEU	0	0.008	0.004	24.185	0.000	0.000	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.857	-0.921	24.765	0.027	0.027	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.065	0.015	20.658	0.006	0.006	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.885	-0.935	22.296	0.022	0.022	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.786	0.875	24.553	-0.044	-0.044	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.691	0.846	19.248	-0.117	-0.117	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.002	0.018	21.236	-0.012	-0.012	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.037	-0.004	19.217	0.025	0.025	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.083	0.027	15.640	0.008	0.008	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.006	0.002	17.744	0.016	0.016	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.007	-0.007	20.015	0.004	0.004	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.011	-0.008	20.018	-0.004	-0.004	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.017	-0.001	17.719	0.002	0.002	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.034	0.035	21.805	0.000	0.000	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.103	-0.046	24.752	-0.009	-0.009	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.019	-0.009	26.631	0.017	0.017	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.077	-0.070	21.031	0.011	0.011	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.002	-0.004	19.822	0.024	0.024	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.010	0.006	24.152	0.012	0.012	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.045	-0.025	24.472	-0.026	-0.026	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.070	-0.077	20.069	0.031	0.031	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.117	-0.070	22.846	-0.018	-0.018	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.802	-0.900	23.615	0.292	0.292	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.083	-0.029	23.375	0.014	0.014	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.985	-0.984	24.107	0.185	0.185	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.889	-0.946	20.654	0.467	0.467	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.797	-0.864	18.626	0.461	0.461	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.020	0.017	16.030	-0.054	-0.054	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.039	-0.030	15.720	0.047	0.047	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.007	-0.007	12.383	0.003	0.003	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.900	-0.939	14.378	-0.114	-0.114	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.018	-0.028	14.360	-0.039	-0.039	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.012	0.021	7.538	-0.165	-0.165	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.857	-0.902	12.993	-0.489	-0.489	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.031	-0.012	10.551	-0.222	-0.222	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.031	-0.032	12.652	-0.009	-0.009	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.029	-0.022	8.335	0.050	0.050	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.712	-0.843	9.077	-1.137	-1.137	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.056	-0.011	13.416	0.043	0.043	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.900	0.968	16.308	0.607	0.607	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.903	-0.942	17.103	-0.503	-0.503	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.020	-0.024	16.761	0.024	0.024	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.014	0.001	19.409	-0.015	-0.015	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.015	-0.013	18.227	-0.050	-0.050	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.866	-0.944	18.311	-0.598	-0.598	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.894	-0.937	19.756	-0.484	-0.484	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.036	-0.018	13.508	-0.085	-0.085	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.900	0.971	14.838	0.525	0.525	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.027	0.001	16.400	-0.031	-0.031	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.006	0.010	14.800	-0.011	-0.011	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.042	-0.040	10.799	-0.127	-0.127	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.028	0.003	13.113	-0.059	-0.059	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.866	-0.922	15.853	-0.624	-0.624	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.912	-0.942	11.234	-0.995	-0.995	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.029	-0.021	10.973	-0.048	-0.048	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.045	-0.015	13.091	0.064	0.064	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.044	-0.028	15.554	0.057	0.057	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.048	-0.008	10.845	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.018	-0.011	14.213	0.080	0.080	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.076	-0.041	13.344	-0.034	-0.034	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.928	-0.948	11.658	0.044	0.044	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(A:401:GK5)