FMO DATABASE

FMODB ID: P57ZP

Calculation Name: 3RIN-A-Xray12

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: n-cyclopropyl-4-methyl-3-(2'-oxo-1',2'-dihydrospiro[cyclopentane-1,3'-indol]-6'-yl)benzamide

ligand 3-letter code: I2O

PDB ID: 3RIN

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	-5763544.349609
FMO2-HF: Nuclear repulsion	5623446.028421
FMO2-HF: Total energy	-140098.321188
FMO2-MP2: Total energy	-140507.477969

3D Structure

Snapshot

Ligand structure

I2O

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.
-116.850	-100.815	116.117	-38.618	-93.539	-0.003

Interactive mode: IFIE and PIEDA for fragment #347(A:401:I2O)

Summations of interaction energy for fragment #347(A:401:I2O)

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.
-116.85	-100.815	116.117	-38.618	-93.539	0.003

Interaction energy analysis for fragmet #347(A:401:I2O)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.005 / q_NPA : 0.021

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

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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	0.829	0.901	16.297	0.586	0.586	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.078	0.056	19.433	-0.028	-0.028	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.014	0.015	14.132	-0.014	-0.014	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.022	-0.026	14.706	0.071	0.071	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.922	0.961	16.330	0.349	0.349	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.060	0.034	14.813	0.015	0.015	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.901	-0.943	16.077	-0.367	-0.367	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.016	0.002	11.604	0.067	0.067	0.000	0.000	0.000	0.000
9	A	14	ASN	0	0.025	0.012	9.751	0.004	0.004	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.839	0.921	13.892	0.256	0.256	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.006	-0.008	12.968	-0.044	-0.044	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.033	0.014	15.352	0.030	0.030	0.000	0.000	0.000	0.000
13	A	18	TRP	0	-0.022	-0.016	6.371	-0.104	-0.104	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.900	-0.974	13.122	-0.479	-0.479	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.032	0.020	9.876	-0.129	-0.129	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.020	-0.016	12.032	0.150	0.150	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.866	-0.947	14.246	-0.291	-0.291	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.782	0.880	12.937	0.788	0.788	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.043	-0.046	9.793	0.075	0.075	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.008	0.005	12.754	0.046	0.046	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.030	-0.031	12.681	0.013	0.013	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.000	0.010	9.346	0.123	0.123	0.000	0.000	0.000	0.000
23	A	28	SER	0	-0.010	-0.013	8.370	0.030	0.030	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.014	-0.011	7.835	0.127	0.127	0.000	0.000	0.000	0.000
25	A	30	VAL	0	0.001	0.008	2.568	-0.652	-0.037	1.058	-0.203	-1.469	0.000
26	A	31	GLY	0	0.086	0.053	5.028	-0.568	-0.448	-0.001	-0.016	-0.104	0.000
27	A	32	SER	0	-0.055	-0.032	5.775	0.247	0.247	0.000	0.000	0.000	0.000
28	A	33	GLY	0	0.018	-0.002	7.991	0.080	0.080	0.000	0.000	0.000	0.000
29	A	34	ALA	0	-0.055	-0.034	6.292	-0.010	-0.010	0.000	0.000	0.000	0.000
30	A	35	TYR	0	-0.004	-0.008	2.252	-5.541	-5.795	13.636	-3.002	-10.380	-0.019
31	A	36	GLY	0	0.016	0.021	3.886	0.000	0.457	0.002	-0.161	-0.298	-0.001
32	A	37	SER	0	-0.062	-0.036	6.357	0.080	0.080	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.018	0.006	2.667	-3.764	-0.837	1.212	-1.046	-3.094	0.012
34	A	39	CYS	0	-0.057	-0.007	4.910	-0.135	0.049	-0.001	-0.010	-0.173	0.000
35	A	40	ALA	0	0.052	0.041	4.779	-0.334	-0.201	-0.001	-0.006	-0.126	0.000
36	A	41	ALA	0	0.000	-0.003	5.921	-0.335	-0.335	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.038	-0.027	9.130	0.249	0.249	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.690	-0.790	10.612	-0.745	-0.745	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.036	-0.037	12.486	0.094	0.094	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.912	0.960	15.285	0.375	0.375	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.014	-0.032	12.718	0.045	0.045	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.022	0.010	14.759	0.078	0.078	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.031	0.031	9.329	0.190	0.190	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.940	0.966	7.507	-1.573	-1.573	0.000	0.000	0.000	0.000
45	A	50	VAL	0	-0.002	-0.009	5.624	0.260	0.260	0.000	0.000	0.000	0.000
46	A	51	ALA	0	-0.002	0.009	2.344	-0.448	1.190	2.633	-1.067	-3.204	0.006
47	A	52	VAL	0	0.006	0.000	3.092	-3.615	-2.283	0.307	-0.490	-1.149	-0.005
48	A	53	LYS	1	0.912	0.957	2.592	-1.157	3.926	2.460	-2.228	-5.315	0.022
49	A	54	LYS	1	0.859	0.951	3.744	0.177	0.317	0.008	0.035	-0.183	0.000
50	A	55	LEU	0	-0.014	-0.008	5.766	0.431	0.431	0.000	0.000	0.000	0.000
51	A	56	SER	0	0.006	-0.015	8.847	0.154	0.154	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.934	0.971	12.510	0.695	0.695	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.013	0.025	11.346	0.065	0.065	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.045	0.010	13.111	-0.055	-0.055	0.000	0.000	0.000	0.000
55	A	60	GLN	0	0.003	0.010	15.920	0.036	0.036	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.025	0.002	16.809	0.055	0.055	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.076	0.036	16.668	-0.094	-0.094	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.001	0.004	13.761	-0.075	-0.075	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.048	-0.031	12.421	-0.079	-0.079	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.027	0.019	12.021	-0.203	-0.203	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.870	0.947	11.352	0.659	0.659	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.923	0.971	8.293	0.976	0.976	0.000	0.000	0.000	0.000
63	A	68	THR	0	0.026	0.016	7.077	-0.547	-0.547	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.014	0.022	7.464	-0.414	-0.414	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.797	0.848	5.084	1.304	1.304	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.828	-0.919	1.977	-24.652	-22.632	9.021	-4.600	-6.441	-0.054
67	A	72	LEU	0	-0.029	-0.004	3.316	-1.929	-0.993	0.044	-0.463	-0.518	-0.004
68	A	73	ARG	1	0.885	0.929	6.046	1.434	1.434	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.036	-0.012	2.578	-0.728	0.211	0.503	-0.258	-1.184	-0.001
70	A	75	LEU	0	0.003	-0.004	1.993	-1.821	-0.434	5.042	-1.415	-5.015	-0.005
71	A	76	LYS	1	0.787	0.875	4.550	1.865	1.952	0.000	-0.017	-0.069	0.000
72	A	77	HIS	0	-0.049	-0.019	7.491	0.170	0.170	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.080	-0.020	5.212	0.310	0.310	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.950	0.970	8.031	0.526	0.526	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.091	0.051	10.240	0.116	0.116	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.847	-0.924	10.663	0.924	0.924	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.049	-0.036	10.255	0.013	0.013	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.036	-0.017	5.765	0.447	0.447	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.065	-0.020	2.577	-5.413	-1.782	1.576	-1.300	-3.907	0.014
80	A	85	GLY	0	0.095	0.034	4.804	-0.322	-0.063	-0.001	-0.015	-0.242	0.000
81	A	86	LEU	0	-0.091	-0.052	4.672	-0.993	-0.827	-0.001	-0.008	-0.158	0.000
82	A	87	LEU	0	-0.019	-0.007	7.067	0.461	0.461	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.844	-0.903	7.646	-1.049	-1.049	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.015	0.010	6.960	-0.817	-0.817	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.012	0.003	8.697	0.399	0.399	0.000	0.000	0.000	0.000
86	A	91	THR	0	0.016	-0.018	10.650	-0.130	-0.130	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.004	-0.009	13.322	0.070	0.070	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.021	0.018	16.319	0.092	0.092	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.971	0.970	18.459	0.454	0.454	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.009	-0.005	21.286	0.031	0.031	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.071	0.035	19.607	-0.059	-0.059	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.927	-0.971	20.864	-0.563	-0.563	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.964	-0.988	20.986	-0.547	-0.547	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.085	-0.016	12.924	-0.045	-0.045	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.045	-0.052	16.454	-0.015	-0.015	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.887	-0.944	12.409	-1.020	-1.020	0.000	0.000	0.000	0.000
97	A	102	VAL	0	-0.009	-0.003	8.005	0.096	0.096	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.025	0.010	6.946	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.017	0.005	2.749	-0.907	0.250	0.227	-0.237	-1.148	-0.001
100	A	105	VAL	0	0.010	0.012	3.011	-2.965	-1.526	0.155	-0.665	-0.931	-0.007
101	A	106	THR	0	0.081	0.035	2.529	-7.108	-2.896	3.295	-2.070	-5.437	-0.023
102	A	107	HIS	0	0.077	0.027	4.361	-0.666	-0.111	-0.001	-0.102	-0.452	0.000
103	A	108	LEU	0	-0.074	-0.028	2.130	-17.245	-13.826	7.024	-4.005	-6.438	-0.016
104	A	109	MET	0	-0.026	-0.011	1.713	-5.311	-15.406	19.151	-4.956	-4.100	0.048
105	A	110	GLY	0	0.036	0.006	2.221	-9.551	-8.857	2.414	-0.460	-2.648	0.014
106	A	111	ALA	0	-0.006	0.002	2.407	-4.032	-3.462	2.111	-0.247	-2.435	-0.007
107	A	112	ASP	-1	-0.805	-0.895	2.564	-0.171	0.030	1.678	0.258	-2.136	-0.010
108	A	113	LEU	0	0.061	0.024	3.789	0.047	0.208	0.008	-0.021	-0.148	0.000
109	A	114	ASN	0	-0.014	-0.003	7.570	0.016	0.016	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.074	-0.044	4.939	-0.352	-0.237	-0.001	-0.001	-0.113	0.000
111	A	116	ILE	0	0.039	0.025	6.163	-0.028	-0.028	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.049	0.023	9.442	-0.065	-0.065	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.918	0.985	10.838	-0.457	-0.457	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.133	-0.079	13.476	-0.027	-0.027	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.013	-0.002	15.333	-0.009	-0.009	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.953	0.986	17.197	-0.381	-0.381	0.000	0.000	0.000	0.000
117	A	122	LEU	0	-0.010	-0.001	14.518	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.025	-0.018	18.777	-0.035	-0.035	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.731	-0.878	20.505	0.516	0.516	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.879	-0.942	21.753	0.654	0.654	0.000	0.000	0.000	0.000
121	A	126	HIS	0	-0.002	-0.009	14.411	-0.026	-0.026	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.026	-0.031	16.988	0.086	0.086	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.035	-0.009	18.019	0.057	0.057	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.091	0.055	14.307	0.007	0.007	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.015	0.003	11.263	0.093	0.093	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.011	-0.025	14.063	0.098	0.098	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.043	-0.028	16.476	0.046	0.046	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.018	-0.012	12.597	0.124	0.124	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.039	-0.003	12.156	0.105	0.105	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.009	-0.017	13.016	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.808	0.908	15.250	-0.828	-0.828	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.016	0.001	11.335	-0.074	-0.074	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.019	-0.029	9.898	-0.060	-0.060	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.858	0.921	11.768	-0.514	-0.514	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.032	0.028	9.609	-0.081	-0.081	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.015	0.027	6.841	-0.147	-0.147	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.108	-0.073	9.700	-0.192	-0.192	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.080	-0.031	12.586	-0.082	-0.082	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.015	0.010	10.678	-0.054	-0.054	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.929	-0.957	12.639	-0.226	-0.226	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.043	-0.016	6.515	-0.138	-0.138	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.036	-0.029	9.198	0.167	0.167	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.013	-0.009	5.885	-1.373	-1.373	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.912	0.931	7.624	0.199	0.199	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.896	-0.956	7.925	0.655	0.655	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.029	0.041	8.870	0.316	0.316	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.913	0.953	9.992	-1.143	-1.143	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.057	0.016	9.803	0.327	0.327	0.000	0.000	0.000	0.000
149	A	154	SER	0	-0.027	-0.016	6.793	0.160	0.160	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.031	-0.019	5.158	-0.871	-0.693	-0.001	-0.011	-0.166	0.000
151	A	156	LEU	0	0.043	0.032	6.181	1.136	1.136	0.000	0.000	0.000	0.000
152	A	157	ALA	0	-0.024	-0.018	2.401	-2.397	-1.374	1.096	-0.568	-1.551	0.003
153	A	158	VAL	0	-0.033	-0.020	3.686	0.054	0.247	0.003	0.040	-0.236	0.000
154	A	159	ASN	0	-0.026	-0.022	5.809	0.469	0.469	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.974	-1.006	7.438	1.324	1.324	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.896	-0.925	10.537	1.200	1.200	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.084	-0.030	10.685	-0.242	-0.242	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.806	-0.867	9.924	1.640	1.640	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.031	-0.017	7.767	0.671	0.671	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.880	0.937	5.284	-2.076	-2.076	0.000	0.000	0.000	0.000
161	A	166	ILE	0	0.004	0.011	5.757	0.455	0.455	0.000	0.000	0.000	0.000
162	A	167	LEU	0	-0.009	0.007	2.403	-5.451	0.032	2.446	-1.818	-6.111	0.016
163	A	168	ASP	-1	-0.919	-0.999	1.677	-7.162	-16.744	23.332	-7.745	-6.005	0.034
164	A	169	PHE	0	-0.011	0.016	2.277	-4.615	-5.920	4.711	2.239	-5.645	-0.012
165	A	170	GLY	0	-0.024	-0.021	2.988	-4.048	-2.603	0.221	-0.640	-1.026	-0.007
166	A	171	LEU	0	-0.007	0.002	2.160	2.591	-3.091	10.752	-1.336	-3.734	0.006
167	A	172	ALA	0	-0.027	-0.005	4.971	0.069	0.123	-0.001	-0.003	-0.050	0.000
168	A	173	ARG	1	0.878	0.929	7.567	0.224	0.224	0.000	0.000	0.000	0.000
169	A	174	HIS	0	-0.023	-0.007	9.990	-0.183	-0.183	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.074	-0.048	12.831	-0.016	-0.016	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.867	-0.946	16.384	-0.095	-0.095	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.946	-0.967	19.670	-0.046	-0.046	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.822	-0.895	13.847	-0.182	-0.182	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.065	-0.007	15.437	0.075	0.075	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.017	-0.020	18.075	0.024	0.024	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.013	0.018	21.758	0.000	0.000	0.000	0.000	0.000	0.000
177	A	182	TYR	0	0.004	0.008	21.572	0.023	0.023	0.000	0.000	0.000	0.000
178	A	183	VAL	0	0.026	0.018	18.002	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.065	0.017	14.359	0.019	0.019	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.108	-0.072	13.742	0.096	0.096	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.835	0.887	14.696	-0.134	-0.134	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.061	-0.023	17.259	0.021	0.021	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.059	-0.103	14.866	0.005	0.005	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.916	0.982	11.713	-0.215	-0.215	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.062	0.038	16.934	-0.023	-0.023	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.015	0.000	18.954	-0.031	-0.031	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.779	-0.881	19.479	0.167	0.167	0.000	0.000	0.000	0.000
188	A	193	ILE	0	0.006	0.014	14.229	-0.036	-0.036	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.069	-0.017	18.770	-0.022	-0.022	0.000	0.000	0.000	0.000
190	A	195	LEU	0	0.001	-0.011	19.748	-0.023	-0.023	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.059	-0.013	19.597	-0.018	-0.018	0.000	0.000	0.000	0.000
192	A	197	TRP	0	0.013	-0.003	22.131	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.029	-0.029	22.215	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	199	HIS	0	0.032	0.021	20.271	0.002	0.002	0.000	0.000	0.000	0.000
195	A	200	TYR	0	-0.014	-0.002	13.346	0.009	0.009	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.071	0.019	16.129	-0.012	-0.012	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.076	0.035	13.879	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	203	THR	0	0.026	0.016	14.735	0.080	0.080	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.031	-0.018	13.303	0.035	0.035	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.719	-0.845	11.084	0.647	0.647	0.000	0.000	0.000	0.000
201	A	206	ILE	0	0.006	0.005	13.612	0.097	0.097	0.000	0.000	0.000	0.000
202	A	207	TRP	0	-0.025	-0.007	16.779	-0.014	-0.014	0.000	0.000	0.000	0.000
203	A	208	SER	0	0.006	-0.015	13.988	-0.012	-0.012	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.016	0.012	14.422	0.054	0.054	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.018	0.004	16.495	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.049	-0.025	18.254	-0.037	-0.037	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.008	0.012	13.130	-0.029	-0.029	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.003	0.016	16.418	-0.032	-0.032	0.000	0.000	0.000	0.000
209	A	214	ALA	0	0.000	-0.008	18.823	-0.029	-0.029	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.830	-0.845	15.553	0.519	0.519	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.006	-0.002	13.459	-0.017	-0.017	0.000	0.000	0.000	0.000
212	A	217	LEU	0	0.036	0.021	17.283	-0.024	-0.024	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.101	-0.048	20.896	-0.039	-0.039	0.000	0.000	0.000	0.000
214	A	219	GLY	0	0.020	0.013	18.388	-0.030	-0.030	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.843	0.920	19.455	-0.357	-0.357	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.038	0.023	18.099	0.012	0.012	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.035	0.028	19.912	-0.031	-0.031	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.011	-0.017	21.745	-0.036	-0.036	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.003	0.012	21.493	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.006	-0.009	22.641	-0.023	-0.023	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.027	-0.040	23.845	0.007	0.007	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.882	-0.941	24.719	0.058	0.058	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.068	0.026	20.502	0.027	0.027	0.000	0.000	0.000	0.000
224	A	229	ILE	0	0.014	0.009	24.546	0.013	0.013	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.868	-0.918	28.074	0.148	0.148	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.081	0.033	20.225	-0.009	-0.009	0.000	0.000	0.000	0.000
227	A	232	LEU	0	-0.012	0.011	25.810	0.017	0.017	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.910	0.949	26.881	-0.078	-0.078	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.032	-0.007	26.164	0.005	0.005	0.000	0.000	0.000	0.000
230	A	235	ILE	0	-0.001	0.000	22.846	0.007	0.007	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.016	-0.025	27.247	0.001	0.001	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.949	0.995	30.302	-0.138	-0.138	0.000	0.000	0.000	0.000
233	A	238	LEU	0	0.021	0.013	27.184	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	239	VAL	0	0.015	0.007	26.392	0.000	0.000	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.013	0.006	29.910	-0.008	-0.008	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.031	-0.015	31.028	0.003	0.003	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.017	-0.002	30.026	0.001	0.001	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.055	0.037	32.140	-0.006	-0.006	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.023	-0.011	33.972	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.935	-0.963	32.746	0.075	0.075	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.029	0.019	26.644	-0.008	-0.008	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.013	-0.006	30.202	-0.009	-0.009	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.945	0.968	32.136	-0.039	-0.039	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.813	0.904	27.696	-0.090	-0.090	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.048	-0.001	27.253	-0.007	-0.007	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.014	0.003	25.989	-0.010	-0.010	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.021	0.025	26.394	-0.012	-0.012	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.890	-0.964	28.356	-0.015	-0.015	0.000	0.000	0.000	0.000
249	A	254	SER	0	0.009	-0.004	29.966	0.011	0.011	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.027	0.028	27.706	0.006	0.006	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.888	0.950	29.703	0.015	0.015	0.000	0.000	0.000	0.000
252	A	257	ASN	0	-0.013	-0.024	32.034	0.006	0.006	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.054	0.031	30.276	0.004	0.004	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.024	0.017	28.855	0.008	0.008	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.063	-0.029	32.934	0.003	0.003	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.097	-0.046	35.482	0.000	0.000	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.049	-0.010	32.294	0.002	0.002	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.009	-0.015	36.838	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	264	GLN	0	-0.004	-0.008	37.493	0.011	0.011	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.037	-0.009	33.686	0.002	0.002	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.020	-0.001	36.048	0.001	0.001	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.846	0.926	31.259	-0.202	-0.202	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.035	-0.014	32.637	-0.007	-0.007	0.000	0.000	0.000	0.000
264	A	269	ASN	0	-0.016	-0.018	33.915	0.017	0.017	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.113	0.043	26.945	0.000	0.000	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.037	0.033	30.708	0.015	0.015	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.042	-0.029	32.957	0.001	0.001	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.053	-0.009	28.000	-0.009	-0.009	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.036	-0.028	24.555	0.007	0.007	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.021	0.012	28.529	0.007	0.007	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.033	-0.025	29.374	0.011	0.011	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.027	0.005	26.652	0.014	0.014	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.030	0.010	26.854	-0.046	-0.046	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.050	0.011	28.631	0.008	0.008	0.000	0.000	0.000	0.000
275	A	280	LEU	0	-0.025	-0.009	28.347	-0.007	-0.007	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.068	0.037	24.797	0.009	0.009	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.030	-0.021	26.143	0.007	0.007	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.788	-0.847	28.552	0.265	0.265	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.022	0.015	22.439	-0.010	-0.010	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.015	-0.017	22.306	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.890	-0.953	25.317	0.221	0.221	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.825	0.892	25.590	-0.285	-0.285	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.009	0.025	20.605	0.008	0.008	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.040	-0.008	21.616	-0.005	-0.005	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.023	0.025	23.997	-0.031	-0.031	0.000	0.000	0.000	0.000
286	A	291	LEU	0	-0.023	-0.014	24.212	0.005	0.005	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.859	-0.935	24.701	0.099	0.099	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.090	0.034	20.840	0.005	0.005	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.915	-0.960	22.447	0.092	0.092	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.807	0.897	24.531	-0.115	-0.115	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.667	0.827	19.186	-0.241	-0.241	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.018	0.004	21.259	-0.017	-0.017	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.039	0.003	19.199	0.027	0.027	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.067	0.029	15.669	0.004	0.004	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.039	0.004	17.778	0.013	0.013	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.020	-0.008	20.108	0.003	0.003	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.020	-0.020	20.161	-0.009	-0.009	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.022	-0.006	17.994	0.009	0.009	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.027	0.032	21.813	0.001	0.001	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.117	-0.055	24.828	-0.010	-0.010	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.045	-0.005	26.698	0.018	0.018	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.116	-0.087	21.774	0.015	0.015	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.019	0.016	20.239	0.036	0.036	0.000	0.000	0.000	0.000
304	A	309	ALA	0	0.001	-0.007	24.386	0.004	0.004	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.050	-0.027	24.662	-0.050	-0.050	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.052	-0.023	19.803	0.041	0.041	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.094	-0.045	22.978	-0.027	-0.027	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.818	-0.904	23.651	0.324	0.324	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.066	-0.031	23.508	0.014	0.014	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.993	-0.983	24.039	0.201	0.201	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.885	-0.935	20.810	0.484	0.484	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.796	-0.881	18.630	0.571	0.571	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.008	0.004	16.015	-0.044	-0.044	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.040	-0.037	15.703	0.066	0.066	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.013	0.000	12.522	-0.017	-0.017	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.906	-0.941	14.543	-0.202	-0.202	0.000	0.000	0.000	0.000
317	A	322	PRO	0	0.023	0.000	14.329	-0.008	-0.008	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.001	-0.002	7.559	-0.196	-0.196	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.844	-0.878	12.318	-0.528	-0.528	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.041	0.006	10.780	-0.199	-0.199	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.053	-0.058	12.390	0.006	0.006	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.050	-0.027	8.414	0.052	0.052	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.723	-0.841	9.194	-1.136	-1.136	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.087	-0.026	13.573	0.039	0.039	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.952	0.986	16.515	0.578	0.578	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.924	-0.968	17.207	-0.524	-0.524	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.027	-0.014	16.920	0.033	0.033	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.038	0.001	19.316	-0.023	-0.023	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.017	-0.022	18.208	-0.062	-0.062	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.899	-0.956	18.288	-0.642	-0.642	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.872	-0.930	19.560	-0.552	-0.552	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.025	-0.008	13.727	-0.095	-0.095	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.903	0.967	14.700	0.653	0.653	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.031	0.004	16.080	-0.057	-0.057	0.000	0.000	0.000	0.000
335	A	340	LEU	0	0.005	0.018	14.561	-0.010	-0.010	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.031	-0.027	10.892	-0.160	-0.160	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.006	-0.009	13.051	-0.101	-0.101	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.871	-0.939	15.916	-0.788	-0.788	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.915	-0.945	11.312	-1.176	-1.176	0.000	0.000	0.000	0.000
340	A	345	VAL	0	0.005	0.011	11.036	-0.101	-0.101	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.044	-0.019	13.169	0.051	0.051	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.063	-0.023	15.538	0.060	0.060	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.031	-0.010	10.543	0.002	0.002	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.023	-0.021	14.353	0.095	0.095	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.080	-0.046	13.407	-0.040	-0.040	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.917	-0.934	12.354	-0.277	-0.277	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(A:401:I2O)