FMO DATABASE

FMODB ID: P21RX

Calculation Name: 1W7H-A-Xray12

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: 3-(benzyloxy)pyridin-2-amine

ligand 3-letter code: 3IP

PDB ID: 1W7H

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	-5611910.113987
FMO2-HF: Nuclear repulsion	5472308.723174
FMO2-HF: Total energy	-139601.390813
FMO2-MP2: Total energy	-140008.447157

3D Structure

Snapshot

Ligand structure

3IP

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.
-67.904	-44.090	42.066	-21.989	-43.892	-0.014

Interactive mode: IFIE and PIEDA for fragment #347(A:1355:3IP)

Summations of interaction energy for fragment #347(A:1355:3IP)

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.
-67.904	-44.09	42.066	-21.989	-43.892	0.014

Interaction energy analysis for fragmet #347(A:1355:3IP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.017 / q_NPA : 0.001

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	0.847	0.901	15.391	0.285	0.285	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.096	0.062	18.569	-0.009	-0.009	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.018	0.013	13.131	-0.014	-0.014	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.026	-0.016	14.919	0.042	0.042	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.922	0.954	16.534	0.144	0.144	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.021	0.007	15.446	0.040	0.040	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.948	-0.963	16.448	-0.135	-0.135	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.009	0.005	12.437	0.015	0.015	0.000	0.000	0.000	0.000
9	A	14	ASN	0	-0.012	-0.015	12.577	-0.010	-0.010	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.958	0.951	11.504	0.238	0.238	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.089	-0.012	13.810	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.071	0.050	15.736	0.002	0.002	0.000	0.000	0.000	0.000
13	A	18	TRP	0	-0.003	-0.013	7.120	0.005	0.005	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.880	-0.953	13.185	-0.191	-0.191	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.001	0.009	10.568	-0.058	-0.058	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.032	-0.012	11.442	0.073	0.073	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.860	-0.951	14.098	-0.157	-0.157	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.802	0.905	12.398	0.496	0.496	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.050	-0.032	9.204	0.019	0.019	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.009	-0.002	12.873	0.030	0.030	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.002	-0.014	13.215	0.004	0.004	0.000	0.000	0.000	0.000
22	A	27	LEU	0	-0.012	0.000	10.184	0.060	0.060	0.000	0.000	0.000	0.000
23	A	28	SER	0	0.002	0.007	9.912	-0.042	-0.042	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.014	-0.012	8.185	0.102	0.102	0.000	0.000	0.000	0.000
25	A	30	VAL	0	0.054	0.023	3.215	-0.749	0.036	0.086	-0.222	-0.650	0.001
26	A	31	GLY	0	0.019	0.003	4.413	-0.428	-0.351	0.000	-0.020	-0.056	0.000
27	A	32	SER	0	-0.026	-0.017	4.783	0.157	0.197	-0.001	-0.005	-0.034	0.000
28	A	33	GLY	0	-0.024	-0.005	7.369	0.086	0.086	0.000	0.000	0.000	0.000
29	A	34	ALA	0	-0.015	-0.004	6.597	0.011	0.011	0.000	0.000	0.000	0.000
30	A	35	TYR	0	0.048	0.028	2.747	-3.269	-0.479	1.091	-0.759	-3.122	-0.007
31	A	36	GLY	0	0.003	0.014	4.348	-0.095	0.128	0.000	-0.021	-0.202	0.000
32	A	37	SER	0	-0.046	-0.045	6.848	-0.126	-0.126	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.002	0.005	2.618	-2.140	-0.049	1.210	-0.819	-2.483	0.007
34	A	39	CYS	0	-0.042	0.002	5.219	0.114	0.220	-0.001	-0.007	-0.098	0.000
35	A	40	ALA	0	0.025	0.022	5.570	0.031	0.031	0.000	0.000	0.000	0.000
36	A	41	ALA	0	0.009	-0.001	7.087	-0.358	-0.358	0.000	0.000	0.000	0.000
37	A	42	PHE	0	0.001	0.008	9.349	0.152	0.152	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.713	-0.825	10.686	-0.469	-0.469	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.042	-0.045	12.675	0.044	0.044	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.905	0.948	14.948	0.251	0.251	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.004	-0.020	12.454	0.032	0.032	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.004	0.012	14.450	0.039	0.039	0.000	0.000	0.000	0.000
43	A	48	LEU	0	-0.001	0.016	9.040	0.104	0.104	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.941	0.966	7.755	-1.039	-1.039	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.017	0.001	5.369	0.111	0.111	0.000	0.000	0.000	0.000
46	A	51	ALA	0	0.007	0.008	2.835	-1.808	0.966	2.065	-1.472	-3.367	0.012
47	A	52	VAL	0	0.001	-0.001	3.030	-4.440	-2.879	0.197	-0.724	-1.035	-0.008
48	A	53	LYS	1	0.862	0.929	2.839	-8.949	-3.419	2.728	-2.987	-5.271	0.038
49	A	54	LYS	1	0.870	0.952	4.413	-0.211	-0.009	0.003	-0.045	-0.158	0.000
50	A	55	LEU	0	-0.002	-0.003	6.144	0.090	0.090	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.027	-0.018	9.175	-0.085	-0.085	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.922	0.960	12.623	0.180	0.180	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.053	0.035	11.212	0.006	0.006	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.061	0.006	13.037	-0.010	-0.010	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.014	0.002	15.710	0.029	0.029	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.016	-0.005	17.951	0.013	0.013	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.104	0.047	18.176	-0.019	-0.019	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.000	0.000	16.262	-0.020	-0.020	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.021	-0.020	13.369	-0.017	-0.017	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.059	0.040	13.338	-0.033	-0.033	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.868	0.957	14.128	0.201	0.201	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.893	0.944	10.731	0.270	0.270	0.000	0.000	0.000	0.000
63	A	68	THR	0	0.002	0.008	9.182	-0.078	-0.078	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.038	0.030	9.245	-0.117	-0.117	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.797	0.884	10.337	0.346	0.346	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.862	-0.929	3.148	-2.748	-1.610	0.089	-0.521	-0.706	-0.005
67	A	72	LEU	0	-0.007	0.000	6.557	-0.290	-0.290	0.000	0.000	0.000	0.000
68	A	73	ARG	1	0.884	0.932	7.563	0.389	0.389	0.000	0.000	0.000	0.000
69	A	74	LEU	0	0.001	0.006	7.376	0.027	0.027	0.000	0.000	0.000	0.000
70	A	75	LEU	0	-0.006	-0.023	2.442	-0.941	-0.282	1.097	-0.292	-1.463	-0.004
71	A	76	LYS	1	0.801	0.900	6.701	0.732	0.732	0.000	0.000	0.000	0.000
72	A	77	HIS	0	-0.050	-0.014	9.301	0.072	0.072	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.069	-0.017	9.820	0.093	0.093	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.949	0.974	10.717	0.300	0.300	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.088	0.044	13.206	0.055	0.055	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.822	-0.901	12.593	0.274	0.274	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.024	-0.015	11.843	0.053	0.053	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.025	-0.022	9.811	0.093	0.093	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.059	-0.007	3.414	-0.526	-0.014	0.009	-0.075	-0.446	0.000
80	A	85	GLY	0	0.083	0.041	7.336	-0.218	-0.218	0.000	0.000	0.000	0.000
81	A	86	LEU	0	-0.080	-0.043	3.742	-0.441	-0.211	0.002	-0.040	-0.193	0.000
82	A	87	LEU	0	-0.021	-0.017	5.933	0.263	0.263	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.839	-0.912	6.230	-0.590	-0.590	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.024	-0.008	5.819	-0.633	-0.633	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.011	0.004	7.788	0.253	0.253	0.000	0.000	0.000	0.000
86	A	91	THR	0	0.000	-0.025	10.015	0.004	0.004	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.024	-0.008	12.788	0.010	0.010	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.026	0.008	15.728	0.033	0.033	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.929	0.956	18.011	0.174	0.174	0.000	0.000	0.000	0.000
90	A	95	SER	0	0.000	0.009	20.799	0.008	0.008	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.059	0.025	19.218	-0.016	-0.016	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.905	-0.960	20.774	-0.187	-0.187	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.937	-0.970	20.728	-0.194	-0.194	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.056	-0.014	12.628	-0.012	-0.012	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.029	-0.037	16.662	0.014	0.014	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.949	-0.962	12.402	-0.257	-0.257	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.027	0.002	7.424	-0.031	-0.031	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.006	-0.005	6.648	0.232	0.232	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.017	0.010	2.439	-1.669	-0.335	2.162	-0.988	-2.508	0.004
100	A	105	VAL	0	0.008	0.007	2.680	-2.822	-1.540	1.072	-0.716	-1.637	-0.010
101	A	106	THR	0	0.044	0.031	2.498	-6.718	-3.861	4.697	-2.148	-5.407	-0.005
102	A	107	HIS	0	0.096	0.034	4.217	-0.731	0.013	0.001	-0.306	-0.439	-0.001
103	A	108	LEU	0	-0.060	-0.017	1.841	-12.816	-14.029	12.197	-5.158	-5.826	-0.030
104	A	109	MET	0	0.014	0.007	2.007	-11.214	-13.612	12.427	-3.858	-6.172	0.035
105	A	110	GLY	0	-0.029	-0.019	2.580	-3.992	-2.468	0.933	-0.555	-1.902	-0.012
106	A	111	ALA	0	0.012	0.009	5.119	-0.560	-0.483	-0.001	-0.003	-0.073	0.000
107	A	112	ASP	-1	-0.843	-0.909	7.688	1.590	1.590	0.000	0.000	0.000	0.000
108	A	113	LEU	0	0.050	0.007	9.019	-0.276	-0.276	0.000	0.000	0.000	0.000
109	A	114	ASN	0	-0.059	-0.027	11.786	-0.243	-0.243	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.126	-0.078	8.014	-0.085	-0.085	0.000	0.000	0.000	0.000
111	A	116	ILE	0	0.061	0.036	11.185	-0.054	-0.054	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.005	0.013	13.687	-0.079	-0.079	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.984	0.984	13.892	-0.392	-0.392	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.106	-0.050	17.903	-0.028	-0.028	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.033	-0.012	18.797	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.948	0.982	21.862	-0.169	-0.169	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.034	0.028	19.149	0.010	0.010	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.004	-0.012	23.390	-0.024	-0.024	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.787	-0.906	25.061	0.207	0.207	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.845	-0.898	25.255	0.263	0.263	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.051	0.010	20.249	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.046	-0.020	21.236	0.035	0.035	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.043	-0.022	22.458	0.011	0.011	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.072	0.038	18.099	0.003	0.003	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.009	-0.004	15.889	0.030	0.030	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.025	-0.025	17.974	0.019	0.019	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.023	-0.022	20.362	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.020	-0.001	15.474	0.021	0.021	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.037	-0.005	15.410	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.007	-0.015	17.071	-0.048	-0.048	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.821	0.921	17.349	-0.264	-0.264	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.017	0.007	15.567	-0.036	-0.036	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.030	-0.027	16.232	-0.061	-0.061	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.886	0.939	17.805	-0.110	-0.110	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.031	0.028	13.929	-0.047	-0.047	0.000	0.000	0.000	0.000
136	A	141	ILE	0	-0.010	-0.006	12.797	-0.045	-0.045	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.088	-0.061	15.965	-0.032	-0.032	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.062	-0.014	19.144	-0.017	-0.017	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.010	0.008	16.801	-0.010	-0.010	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.948	-0.973	18.426	-0.110	-0.110	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.033	-0.008	12.589	-0.031	-0.031	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.041	-0.032	15.705	0.042	0.042	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.025	0.000	9.758	-0.110	-0.110	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.851	0.911	13.064	0.139	0.139	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.940	-0.989	11.785	-0.022	-0.022	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.033	0.032	12.937	0.056	0.056	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.944	0.966	12.189	-0.177	-0.177	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.052	0.025	13.679	0.112	0.112	0.000	0.000	0.000	0.000
149	A	154	SER	0	0.016	-0.012	10.609	0.086	0.086	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.094	-0.017	9.013	0.244	0.244	0.000	0.000	0.000	0.000
151	A	156	LEU	0	-0.004	0.000	10.021	0.020	0.020	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.020	0.017	6.671	0.098	0.098	0.000	0.000	0.000	0.000
153	A	158	VAL	0	-0.006	-0.011	8.666	-0.347	-0.347	0.000	0.000	0.000	0.000
154	A	159	ASN	0	-0.102	-0.045	9.973	0.127	0.127	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.934	-0.982	11.416	0.519	0.519	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.915	-0.944	14.303	0.439	0.439	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.077	-0.034	15.475	-0.066	-0.066	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.841	-0.898	12.705	0.575	0.575	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.009	-0.005	11.418	0.221	0.221	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.860	0.925	6.685	-0.944	-0.944	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.005	-0.003	9.387	0.287	0.287	0.000	0.000	0.000	0.000
162	A	167	LEU	0	-0.002	-0.015	4.881	-0.189	0.094	-0.001	-0.017	-0.265	0.000
163	A	168	ASP	-1	-0.936	-0.963	3.715	-1.913	-1.307	0.004	-0.231	-0.379	-0.001
164	A	169	PHE	0	0.048	0.017	5.975	0.153	0.153	0.000	0.000	0.000	0.000
165	A	170	GLY	0	0.040	0.022	8.325	-0.131	-0.131	0.000	0.000	0.000	0.000
166	A	171	LEU	0	-0.019	-0.007	5.730	0.047	0.047	0.000	0.000	0.000	0.000
167	A	172	ALA	0	-0.079	-0.066	9.819	0.044	0.044	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.907	0.957	12.229	0.177	0.177	0.000	0.000	0.000	0.000
169	A	174	HIS	0	0.064	0.045	12.878	-0.016	-0.016	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.063	-0.018	16.222	0.017	0.017	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.866	-0.949	19.080	-0.067	-0.067	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.968	-0.973	21.411	-0.044	-0.044	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.817	-0.912	15.357	-0.159	-0.159	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.051	-0.007	18.611	0.021	0.021	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.026	-0.022	20.789	0.016	0.016	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.018	0.016	23.773	0.002	0.002	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.012	-0.004	24.027	0.008	0.008	0.000	0.000	0.000	0.000
178	A	183	VAL	0	0.005	0.012	19.610	0.011	0.011	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.067	0.016	17.053	0.000	0.000	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.094	-0.069	15.103	0.026	0.026	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.837	0.901	17.257	-0.045	-0.045	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.041	-0.016	20.398	0.009	0.009	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.033	-0.038	18.268	0.007	0.007	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.925	0.983	16.391	0.022	0.022	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.053	0.028	21.041	0.002	0.002	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.019	0.009	23.890	-0.013	-0.013	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.762	-0.880	25.453	0.014	0.014	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.006	0.002	19.874	-0.012	-0.012	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.099	-0.022	23.658	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.020	-0.025	24.558	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.054	-0.019	26.312	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	197	TRP	0	0.008	-0.007	27.336	0.001	0.001	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.015	-0.013	28.393	0.001	0.001	0.000	0.000	0.000	0.000
194	A	199	HIS	0	0.005	0.008	26.179	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.017	0.021	19.014	0.002	0.002	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.078	0.045	22.389	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.088	0.026	20.089	0.021	0.021	0.000	0.000	0.000	0.000
198	A	203	THR	0	0.017	-0.008	20.961	0.020	0.020	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.050	-0.035	19.230	0.015	0.015	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.722	-0.856	17.006	0.044	0.044	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.008	0.000	19.575	0.036	0.036	0.000	0.000	0.000	0.000
202	A	207	TRP	0	-0.009	-0.003	22.661	0.011	0.011	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.004	-0.012	18.377	0.003	0.003	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.015	0.010	19.384	0.032	0.032	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.041	0.017	21.114	0.019	0.019	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.084	-0.037	21.864	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.007	0.008	16.958	0.007	0.007	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.015	0.018	21.009	0.014	0.014	0.000	0.000	0.000	0.000
209	A	214	ALA	0	-0.007	-0.007	23.265	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.842	-0.911	20.041	0.284	0.284	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.002	0.004	18.391	0.005	0.005	0.000	0.000	0.000	0.000
212	A	217	LEU	0	0.000	0.010	22.325	-0.008	-0.008	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.064	-0.035	25.886	-0.012	-0.012	0.000	0.000	0.000	0.000
214	A	219	GLY	0	-0.004	0.003	23.066	-0.012	-0.012	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.849	0.917	23.772	-0.181	-0.181	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.040	0.032	22.075	0.001	0.001	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.022	0.021	24.263	-0.016	-0.016	0.000	0.000	0.000	0.000
218	A	223	PHE	0	-0.004	-0.018	25.669	-0.015	-0.015	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.004	0.003	25.197	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.008	0.006	26.197	-0.007	-0.007	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.008	-0.024	26.550	0.002	0.002	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.855	-0.930	27.306	0.015	0.015	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.064	0.023	24.473	0.014	0.014	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.024	-0.008	28.091	0.004	0.004	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.889	-0.946	30.711	0.055	0.055	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.050	0.011	23.688	0.002	0.002	0.000	0.000	0.000	0.000
227	A	232	LEU	0	-0.005	0.006	29.210	0.006	0.006	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.949	0.968	31.064	-0.025	-0.025	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.030	-0.007	29.545	0.003	0.003	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.002	0.008	26.985	0.004	0.004	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.021	-0.022	31.301	0.001	0.001	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.942	0.983	34.648	-0.067	-0.067	0.000	0.000	0.000	0.000
233	A	238	LEU	0	-0.002	0.009	31.214	0.000	0.000	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.002	-0.019	31.606	0.000	0.000	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.009	0.025	34.903	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.028	-0.014	36.431	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.004	-0.008	35.667	0.000	0.000	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.056	0.042	38.160	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.005	-0.022	40.164	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.941	-0.969	39.252	0.012	0.012	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.041	0.021	33.286	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.025	0.000	36.524	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.936	0.963	38.193	0.002	0.002	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.765	0.869	34.171	-0.010	-0.010	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.030	0.015	33.420	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.020	0.005	32.686	0.001	0.001	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.023	0.023	33.041	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.920	-0.983	35.006	-0.013	-0.013	0.000	0.000	0.000	0.000
249	A	254	SER	0	0.014	0.009	36.232	0.004	0.004	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.032	0.017	33.480	0.003	0.003	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.914	0.962	35.461	0.016	0.016	0.000	0.000	0.000	0.000
252	A	257	ASN	0	-0.033	-0.020	37.919	0.003	0.003	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.045	0.028	34.959	0.003	0.003	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.012	0.020	34.374	0.004	0.004	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.027	-0.027	38.141	0.001	0.001	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.096	-0.046	40.475	0.001	0.001	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.052	-0.017	36.901	0.002	0.002	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.007	-0.007	41.607	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	264	GLN	0	-0.028	-0.017	42.210	0.003	0.003	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.010	-0.005	37.931	0.002	0.002	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.008	0.010	41.006	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.879	0.936	36.150	-0.069	-0.069	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.034	-0.006	37.425	0.000	0.000	0.000	0.000	0.000	0.000
264	A	269	ASN	0	0.017	-0.001	38.647	0.006	0.006	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.089	0.020	31.873	0.001	0.001	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.031	0.027	35.681	0.008	0.008	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.052	-0.030	37.883	0.004	0.004	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.032	-0.001	33.007	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.037	-0.022	29.278	0.006	0.006	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.017	0.003	33.433	0.002	0.002	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.032	-0.017	34.214	0.007	0.007	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.015	0.010	31.605	0.006	0.006	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.050	0.023	31.474	-0.022	-0.022	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.033	0.005	33.182	0.002	0.002	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.018	0.004	32.255	-0.005	-0.005	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.037	0.021	29.197	0.001	0.001	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.042	-0.029	30.565	0.000	0.000	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.796	-0.889	33.061	0.087	0.087	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.008	0.006	26.415	-0.006	-0.006	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.015	-0.012	27.007	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.911	-0.949	29.952	0.074	0.074	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.871	0.940	31.502	-0.090	-0.090	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.009	0.017	25.433	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.051	-0.011	26.217	-0.009	-0.009	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.010	0.011	29.201	-0.007	-0.007	0.000	0.000	0.000	0.000
286	A	291	LEU	0	-0.011	-0.007	30.072	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.848	-0.925	30.722	0.011	0.011	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.027	0.011	27.286	0.004	0.004	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.828	-0.901	29.073	0.003	0.003	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.833	0.910	31.322	-0.024	-0.024	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.708	0.854	25.487	-0.038	-0.038	0.000	0.000	0.000	0.000
292	A	297	ILE	0	0.001	0.024	27.500	-0.006	-0.006	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.050	0.005	25.742	0.006	0.006	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.067	0.020	21.940	0.008	0.008	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.020	0.003	24.001	0.010	0.010	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.022	-0.009	26.163	0.006	0.006	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.014	-0.013	25.809	0.002	0.002	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.012	-0.001	22.407	0.007	0.007	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.021	0.035	26.542	0.004	0.004	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.101	-0.060	29.369	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.012	-0.011	30.262	0.009	0.009	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.079	-0.056	25.928	0.007	0.007	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.004	-0.004	24.092	0.015	0.015	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.015	-0.006	27.813	0.001	0.001	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.041	-0.011	26.842	-0.019	-0.019	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.060	-0.067	23.611	0.012	0.012	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.108	-0.043	25.207	-0.010	-0.010	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.822	-0.912	25.592	0.102	0.102	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.081	-0.034	26.267	0.000	0.000	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.974	-0.978	28.083	0.045	0.045	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.906	-0.952	22.269	0.133	0.133	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.798	-0.882	22.147	0.160	0.160	0.000	0.000	0.000	0.000
313	A	318	PRO	0	-0.004	0.011	20.074	-0.020	-0.020	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.012	-0.021	20.891	0.013	0.013	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.014	-0.011	17.269	-0.007	-0.007	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.908	-0.939	18.342	-0.138	-0.138	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.014	-0.016	18.783	-0.012	-0.012	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.011	0.003	12.798	-0.052	-0.052	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.853	-0.902	17.980	-0.190	-0.190	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.017	-0.011	16.296	-0.054	-0.054	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.043	-0.035	18.347	0.005	0.005	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.013	-0.018	13.693	0.015	0.015	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.725	-0.865	14.955	-0.313	-0.313	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.075	-0.030	18.922	0.016	0.016	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.889	0.958	21.348	0.203	0.203	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.963	-0.987	21.814	-0.165	-0.165	0.000	0.000	0.000	0.000
327	A	332	LEU	0	0.000	0.004	20.363	0.006	0.006	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.014	0.001	22.918	0.000	0.000	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.012	-0.018	19.460	-0.015	-0.015	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.880	-0.950	19.711	-0.204	-0.204	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.874	-0.926	21.085	-0.178	-0.178	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.008	-0.007	16.617	-0.028	-0.028	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.884	0.960	16.118	0.199	0.199	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.032	0.007	16.596	-0.020	-0.020	0.000	0.000	0.000	0.000
335	A	340	LEU	0	0.004	0.006	16.406	-0.011	-0.011	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.056	-0.039	11.221	-0.044	-0.044	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.012	0.000	13.166	-0.056	-0.056	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.848	-0.920	15.324	-0.302	-0.302	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.909	-0.938	11.782	-0.485	-0.485	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.058	-0.033	10.260	-0.062	-0.062	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.024	-0.015	12.185	-0.012	-0.012	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.068	-0.035	15.273	0.011	0.011	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.049	-0.013	9.416	-0.008	-0.008	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.021	-0.012	13.225	0.040	0.040	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.086	-0.036	12.294	-0.038	-0.038	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.906	-0.948	11.405	-0.200	-0.200	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(A:1355:3IP)