FMO DATABASE

FMODB ID: 14RQZ

Calculation Name: 3EGC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3EGC

Chain ID: A

ChEMBL ID:

UniProt ID: Q2T0D1

Base Structure: X-ray

Registration Date: 2023-06-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	268
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3466731.156254
FMO2-HF: Nuclear repulsion	3364108.322905
FMO2-HF: Total energy	-102622.833349
FMO2-MP2: Total energy	-102922.147048

3D Structure

Snapshot

Ligand structure

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.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:66:ARG)

Summations of interaction energy for fragment #1(A:66:ARG)

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.
-73.25	-65.686	3.367	-5.281	-5.649	-0.047

Interaction energy analysis for fragmet #1(A:66:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.969 / q_NPA : 0.977

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].
3	A	68	ASN	0	-0.007	0.004	2.724	5.170	8.972	0.078	-1.790	-2.089	0.002
4	A	69	VAL	0	0.000	0.015	4.495	5.734	5.851	-0.001	-0.014	-0.101	0.000
5	A	70	VAL	0	0.013	0.015	6.538	-2.111	-2.111	0.000	0.000	0.000	0.000
6	A	71	GLY	0	0.009	0.000	8.849	1.241	1.241	0.000	0.000	0.000	0.000
7	A	72	LEU	0	-0.015	-0.004	11.996	0.376	0.376	0.000	0.000	0.000	0.000
8	A	73	ILE	0	-0.003	-0.004	15.308	0.431	0.431	0.000	0.000	0.000	0.000
9	A	74	VAL	0	0.020	-0.002	18.120	0.207	0.207	0.000	0.000	0.000	0.000
10	A	75	SER	0	0.022	0.013	21.451	-0.006	-0.006	0.000	0.000	0.000	0.000
11	A	76	ASP	-1	-0.843	-0.948	24.824	-9.550	-9.550	0.000	0.000	0.000	0.000
12	A	77	ILE	0	0.003	-0.015	22.429	0.107	0.107	0.000	0.000	0.000	0.000
13	A	78	GLU	-1	-0.954	-0.963	25.600	-9.414	-9.414	0.000	0.000	0.000	0.000
14	A	79	ASN	0	-0.065	-0.014	28.745	0.428	0.428	0.000	0.000	0.000	0.000
15	A	80	VAL	0	0.075	0.020	27.968	-0.335	-0.335	0.000	0.000	0.000	0.000
16	A	81	PHE	0	-0.031	-0.017	25.466	-0.223	-0.223	0.000	0.000	0.000	0.000
17	A	82	PHE	0	0.013	-0.013	23.707	-0.300	-0.300	0.000	0.000	0.000	0.000
18	A	83	ALA	0	0.049	0.046	23.131	-0.497	-0.497	0.000	0.000	0.000	0.000
19	A	84	GLU	-1	-0.898	-0.903	23.639	-9.930	-9.930	0.000	0.000	0.000	0.000
20	A	85	VAL	0	-0.019	-0.009	20.102	-0.262	-0.262	0.000	0.000	0.000	0.000
21	A	86	ALA	0	0.022	0.006	19.096	-0.582	-0.582	0.000	0.000	0.000	0.000
22	A	87	SER	0	-0.045	-0.007	18.637	-0.453	-0.453	0.000	0.000	0.000	0.000
23	A	88	GLY	0	0.011	-0.003	19.533	-0.241	-0.241	0.000	0.000	0.000	0.000
24	A	89	VAL	0	-0.034	-0.011	14.473	-0.389	-0.389	0.000	0.000	0.000	0.000
25	A	90	GLU	-1	-0.925	-0.967	14.712	-15.166	-15.166	0.000	0.000	0.000	0.000
26	A	91	SER	0	0.010	0.004	15.463	-0.437	-0.437	0.000	0.000	0.000	0.000
27	A	92	GLU	-1	-0.885	-0.961	13.510	-15.448	-15.448	0.000	0.000	0.000	0.000
28	A	93	ALA	0	0.007	-0.002	11.039	-0.542	-0.542	0.000	0.000	0.000	0.000
29	A	94	ARG	1	0.978	1.008	11.240	13.191	13.191	0.000	0.000	0.000	0.000
30	A	95	HIS	0	-0.095	-0.035	13.466	0.180	0.180	0.000	0.000	0.000	0.000
31	A	96	LYS	1	0.855	0.933	9.942	18.035	18.035	0.000	0.000	0.000	0.000
32	A	97	GLY	0	0.009	0.024	9.256	-1.199	-1.199	0.000	0.000	0.000	0.000
33	A	98	TYR	0	-0.081	-0.071	4.203	-3.040	-2.929	-0.001	-0.008	-0.102	0.000
34	A	99	SER	0	-0.038	-0.026	8.476	2.648	2.648	0.000	0.000	0.000	0.000
35	A	100	VAL	0	-0.005	-0.019	9.819	-1.152	-1.152	0.000	0.000	0.000	0.000
36	A	101	LEU	0	-0.014	0.012	11.674	1.014	1.014	0.000	0.000	0.000	0.000
37	A	102	LEU	0	-0.003	-0.004	14.054	0.087	0.087	0.000	0.000	0.000	0.000
38	A	103	ALA	0	0.014	0.011	17.379	0.184	0.184	0.000	0.000	0.000	0.000
39	A	104	ASN	0	0.038	0.015	19.456	0.063	0.063	0.000	0.000	0.000	0.000
40	A	105	THR	0	-0.005	-0.003	22.240	0.128	0.128	0.000	0.000	0.000	0.000
41	A	106	ALA	0	-0.015	-0.005	24.668	0.255	0.255	0.000	0.000	0.000	0.000
42	A	107	GLU	-1	-0.834	-0.937	27.054	-10.046	-10.046	0.000	0.000	0.000	0.000
43	A	108	ASP	-1	-0.858	-0.918	27.475	-10.281	-10.281	0.000	0.000	0.000	0.000
44	A	109	ILE	0	-0.029	-0.028	24.962	-0.448	-0.448	0.000	0.000	0.000	0.000
45	A	110	VAL	0	-0.029	-0.012	24.904	-0.524	-0.524	0.000	0.000	0.000	0.000
46	A	111	ARG	1	0.978	0.982	24.422	10.695	10.695	0.000	0.000	0.000	0.000
47	A	112	GLU	-1	-0.767	-0.867	20.831	-13.702	-13.702	0.000	0.000	0.000	0.000
48	A	113	ARG	1	0.943	0.977	20.067	11.524	11.524	0.000	0.000	0.000	0.000
49	A	114	GLU	-1	-0.921	-0.964	20.054	-13.110	-13.110	0.000	0.000	0.000	0.000
50	A	115	ALA	0	-0.007	-0.005	18.106	-0.735	-0.735	0.000	0.000	0.000	0.000
51	A	116	VAL	0	-0.023	0.000	15.298	-1.194	-1.194	0.000	0.000	0.000	0.000
52	A	117	GLY	0	0.012	0.005	14.863	-1.436	-1.436	0.000	0.000	0.000	0.000
53	A	118	GLN	0	0.025	0.013	15.299	-1.394	-1.394	0.000	0.000	0.000	0.000
54	A	119	PHE	0	0.005	-0.014	12.191	-1.325	-1.325	0.000	0.000	0.000	0.000
55	A	120	PHE	0	0.007	0.000	9.734	-2.831	-2.831	0.000	0.000	0.000	0.000
56	A	121	GLU	-1	-0.976	-0.992	10.370	-22.778	-22.778	0.000	0.000	0.000	0.000
57	A	122	ARG	1	0.899	0.951	10.548	19.222	19.222	0.000	0.000	0.000	0.000
58	A	123	ARG	1	0.812	0.916	5.717	30.090	30.090	0.000	0.000	0.000	0.000
59	A	124	VAL	0	-0.007	0.017	5.889	-3.208	-3.208	0.000	0.000	0.000	0.000
60	A	125	ASP	-1	-0.744	-0.897	2.306	-63.966	-60.675	3.291	-3.437	-3.145	-0.049
61	A	126	GLY	0	0.045	0.010	4.802	0.949	1.019	-0.001	-0.008	-0.062	0.000
62	A	127	LEU	0	-0.064	-0.018	8.388	0.466	0.466	0.000	0.000	0.000	0.000
63	A	128	ILE	0	0.040	0.020	11.975	0.621	0.621	0.000	0.000	0.000	0.000
64	A	129	LEU	0	-0.014	-0.004	14.777	0.219	0.219	0.000	0.000	0.000	0.000
65	A	130	ALA	0	-0.033	-0.016	17.906	0.431	0.431	0.000	0.000	0.000	0.000
66	A	131	PRO	0	-0.021	-0.003	21.501	0.183	0.183	0.000	0.000	0.000	0.000
67	A	132	SER	0	0.068	0.040	23.185	0.575	0.575	0.000	0.000	0.000	0.000
68	A	133	GLU	-1	-0.937	-0.952	26.076	-9.289	-9.289	0.000	0.000	0.000	0.000
69	A	134	GLY	0	0.024	0.004	28.638	0.100	0.100	0.000	0.000	0.000	0.000
70	A	135	GLU	-1	-1.000	-0.988	27.266	-11.066	-11.066	0.000	0.000	0.000	0.000
71	A	136	HIS	1	0.862	0.916	22.454	12.147	12.147	0.000	0.000	0.000	0.000
72	A	137	ASP	-1	-0.845	-0.925	22.492	-12.955	-12.955	0.000	0.000	0.000	0.000
73	A	138	TYR	0	0.025	-0.017	19.555	-0.585	-0.585	0.000	0.000	0.000	0.000
74	A	139	LEU	0	-0.034	-0.016	17.157	-0.750	-0.750	0.000	0.000	0.000	0.000
75	A	140	ARG	1	0.876	0.937	18.186	11.865	11.865	0.000	0.000	0.000	0.000
76	A	141	THR	0	-0.071	-0.062	19.289	-0.125	-0.125	0.000	0.000	0.000	0.000
77	A	142	GLU	-1	-0.871	-0.898	18.035	-14.546	-14.546	0.000	0.000	0.000	0.000
78	A	143	LEU	0	-0.045	-0.018	13.396	-1.245	-1.245	0.000	0.000	0.000	0.000
79	A	144	PRO	0	-0.006	0.010	9.856	0.669	0.669	0.000	0.000	0.000	0.000
80	A	145	LYS	1	0.997	0.986	12.597	20.105	20.105	0.000	0.000	0.000	0.000
81	A	146	THR	0	-0.063	-0.042	8.194	1.108	1.108	0.000	0.000	0.000	0.000
82	A	147	PHE	0	-0.019	-0.002	8.089	-1.628	-1.628	0.000	0.000	0.000	0.000
83	A	148	PRO	0	0.028	0.039	8.092	2.468	2.468	0.000	0.000	0.000	0.000
84	A	149	ILE	0	0.048	0.002	10.942	-0.180	-0.180	0.000	0.000	0.000	0.000
85	A	150	VAL	0	-0.047	-0.022	13.574	0.821	0.821	0.000	0.000	0.000	0.000
86	A	151	ALA	0	0.030	0.022	15.874	-0.042	-0.042	0.000	0.000	0.000	0.000
87	A	152	VAL	0	0.033	0.015	18.762	0.249	0.249	0.000	0.000	0.000	0.000
88	A	153	ASN	0	-0.025	-0.013	21.268	0.229	0.229	0.000	0.000	0.000	0.000
89	A	154	ARG	1	0.769	0.864	24.235	11.205	11.205	0.000	0.000	0.000	0.000
90	A	155	GLU	-1	-0.871	-0.942	23.419	-11.163	-11.163	0.000	0.000	0.000	0.000
91	A	156	LEU	0	0.035	0.000	18.841	0.260	0.260	0.000	0.000	0.000	0.000
92	A	157	ARG	1	0.852	0.939	23.084	10.819	10.819	0.000	0.000	0.000	0.000
93	A	158	ILE	0	0.058	0.022	19.920	0.229	0.229	0.000	0.000	0.000	0.000
94	A	159	PRO	0	-0.010	-0.022	20.791	-0.304	-0.304	0.000	0.000	0.000	0.000
95	A	160	GLY	0	0.009	0.001	17.630	-0.522	-0.522	0.000	0.000	0.000	0.000
96	A	161	CYS	0	-0.040	0.014	16.375	-0.915	-0.915	0.000	0.000	0.000	0.000
97	A	162	GLY	0	0.078	-0.103	16.501	0.809	0.809	0.000	0.000	0.000	0.000
98	A	163	ALA	0	-0.009	-0.037	18.126	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	164	VAL	0	0.031	0.047	18.768	0.230	0.230	0.000	0.000	0.000	0.000
100	A	165	LEU	0	-0.038	-0.022	21.624	0.149	0.149	0.000	0.000	0.000	0.000
101	A	166	SER	0	0.051	0.010	25.276	-0.016	-0.016	0.000	0.000	0.000	0.000
102	A	167	GLU	-1	-0.826	-0.902	28.439	-8.735	-8.735	0.000	0.000	0.000	0.000
103	A	168	ASN	0	-0.027	-0.025	29.907	0.382	0.382	0.000	0.000	0.000	0.000
104	A	169	VAL	0	0.021	0.010	33.484	0.228	0.228	0.000	0.000	0.000	0.000
105	A	170	ARG	1	0.955	0.968	34.086	8.589	8.589	0.000	0.000	0.000	0.000
106	A	171	GLY	0	0.051	0.047	35.732	0.208	0.208	0.000	0.000	0.000	0.000
107	A	172	ALA	0	0.031	0.006	37.001	0.160	0.160	0.000	0.000	0.000	0.000
108	A	173	ARG	1	0.895	0.960	39.229	7.034	7.034	0.000	0.000	0.000	0.000
109	A	174	THR	0	0.012	0.007	39.906	0.180	0.180	0.000	0.000	0.000	0.000
110	A	175	ALA	0	0.004	0.000	40.741	0.151	0.151	0.000	0.000	0.000	0.000
111	A	176	VAL	0	-0.001	-0.020	42.599	0.147	0.147	0.000	0.000	0.000	0.000
112	A	177	GLU	-1	-0.890	-0.956	44.762	-6.491	-6.491	0.000	0.000	0.000	0.000
113	A	178	TYR	0	0.004	0.005	45.542	0.165	0.165	0.000	0.000	0.000	0.000
114	A	179	LEU	0	-0.031	-0.017	46.428	0.125	0.125	0.000	0.000	0.000	0.000
115	A	180	ILE	0	0.001	0.004	48.632	0.121	0.121	0.000	0.000	0.000	0.000
116	A	181	ALA	0	-0.021	-0.011	50.405	0.128	0.128	0.000	0.000	0.000	0.000
117	A	182	ARG	1	0.784	0.850	50.340	5.888	5.888	0.000	0.000	0.000	0.000
118	A	183	GLY	0	0.002	0.016	53.384	0.097	0.097	0.000	0.000	0.000	0.000
119	A	184	HIS	0	-0.051	0.002	51.664	0.100	0.100	0.000	0.000	0.000	0.000
120	A	185	THR	0	0.036	-0.006	53.641	-0.044	-0.044	0.000	0.000	0.000	0.000
121	A	186	ARG	1	0.906	0.969	54.194	5.249	5.249	0.000	0.000	0.000	0.000
122	A	187	ILE	0	0.009	0.015	47.998	-0.038	-0.038	0.000	0.000	0.000	0.000
123	A	188	GLY	0	0.059	0.010	48.357	-0.011	-0.011	0.000	0.000	0.000	0.000
124	A	189	ALA	0	-0.064	-0.016	42.891	-0.084	-0.084	0.000	0.000	0.000	0.000
125	A	190	ILE	0	0.010	0.019	42.149	0.029	0.029	0.000	0.000	0.000	0.000
126	A	191	VAL	0	0.001	-0.021	38.040	-0.150	-0.150	0.000	0.000	0.000	0.000
127	A	192	GLY	0	0.051	0.022	36.051	0.100	0.100	0.000	0.000	0.000	0.000
128	A	193	SER	0	0.022	-0.013	34.246	0.205	0.205	0.000	0.000	0.000	0.000
129	A	194	ALA	0	0.022	-0.002	35.512	-0.150	-0.150	0.000	0.000	0.000	0.000
130	A	195	GLY	0	0.071	0.047	34.627	0.018	0.018	0.000	0.000	0.000	0.000
131	A	196	LEU	0	-0.003	0.025	29.706	-0.209	-0.209	0.000	0.000	0.000	0.000
132	A	197	MET	0	0.022	0.022	28.023	0.173	0.173	0.000	0.000	0.000	0.000
133	A	198	THR	0	0.034	0.018	29.472	0.244	0.244	0.000	0.000	0.000	0.000
134	A	199	SER	0	0.017	-0.005	32.102	0.199	0.199	0.000	0.000	0.000	0.000
135	A	200	ARG	1	0.882	0.927	31.747	9.276	9.276	0.000	0.000	0.000	0.000
136	A	201	GLU	-1	-0.837	-0.888	31.345	-9.250	-9.250	0.000	0.000	0.000	0.000
137	A	202	ARG	1	0.829	0.894	30.869	9.081	9.081	0.000	0.000	0.000	0.000
138	A	203	LEU	0	0.030	0.023	37.204	0.220	0.220	0.000	0.000	0.000	0.000
139	A	204	LYS	1	0.948	0.974	36.861	8.236	8.236	0.000	0.000	0.000	0.000
140	A	205	GLY	0	-0.006	-0.006	39.197	0.137	0.137	0.000	0.000	0.000	0.000
141	A	206	PHE	0	0.053	0.022	40.414	0.117	0.117	0.000	0.000	0.000	0.000
142	A	207	ARG	1	0.919	0.955	43.284	6.926	6.926	0.000	0.000	0.000	0.000
143	A	208	ALA	0	-0.044	-0.018	42.800	0.148	0.148	0.000	0.000	0.000	0.000
144	A	209	ALA	0	0.015	0.014	44.595	0.097	0.097	0.000	0.000	0.000	0.000
145	A	210	MET	0	-0.001	0.014	46.142	0.121	0.121	0.000	0.000	0.000	0.000
146	A	211	SER	0	-0.026	-0.018	47.935	0.174	0.174	0.000	0.000	0.000	0.000
147	A	212	ALA	0	-0.055	-0.020	47.827	0.115	0.115	0.000	0.000	0.000	0.000
148	A	213	ALA	0	-0.006	0.013	49.802	0.085	0.085	0.000	0.000	0.000	0.000
149	A	214	GLY	0	-0.016	-0.001	52.286	0.120	0.120	0.000	0.000	0.000	0.000
150	A	215	LEU	0	-0.031	-0.015	52.375	0.125	0.125	0.000	0.000	0.000	0.000
151	A	216	PRO	0	-0.015	0.001	52.329	-0.127	-0.127	0.000	0.000	0.000	0.000
152	A	217	VAL	0	-0.003	-0.013	48.435	-0.021	-0.021	0.000	0.000	0.000	0.000
153	A	218	ARG	1	0.918	0.987	51.789	5.380	5.380	0.000	0.000	0.000	0.000
154	A	219	GLN	0	0.056	0.013	46.666	-0.173	-0.173	0.000	0.000	0.000	0.000
155	A	220	GLU	-1	-0.897	-0.948	49.223	-5.849	-5.849	0.000	0.000	0.000	0.000
156	A	221	TRP	0	0.007	-0.013	50.176	-0.011	-0.011	0.000	0.000	0.000	0.000
157	A	222	ILE	0	-0.066	-0.033	44.220	-0.118	-0.118	0.000	0.000	0.000	0.000
158	A	223	ALA	0	0.001	0.005	44.796	0.065	0.065	0.000	0.000	0.000	0.000
159	A	224	ALA	0	-0.020	-0.006	39.974	-0.109	-0.109	0.000	0.000	0.000	0.000
160	A	225	GLY	0	-0.028	-0.024	38.821	0.109	0.109	0.000	0.000	0.000	0.000
161	A	226	GLY	0	0.000	0.002	38.683	-0.158	-0.158	0.000	0.000	0.000	0.000
162	A	227	VAL	0	0.027	0.020	35.624	0.123	0.123	0.000	0.000	0.000	0.000
163	A	228	ARG	1	0.826	0.900	38.551	6.806	6.806	0.000	0.000	0.000	0.000
164	A	229	ALA	0	0.019	0.002	40.477	0.137	0.137	0.000	0.000	0.000	0.000
165	A	230	ASP	-1	-0.843	-0.911	36.168	-8.053	-8.053	0.000	0.000	0.000	0.000
166	A	231	ASN	0	-0.019	-0.010	37.359	-0.292	-0.292	0.000	0.000	0.000	0.000
167	A	232	GLY	0	0.011	0.004	39.963	0.018	0.018	0.000	0.000	0.000	0.000
168	A	233	ARG	1	0.963	0.994	42.321	6.542	6.542	0.000	0.000	0.000	0.000
169	A	234	ASP	-1	-0.839	-0.908	45.289	-6.486	-6.486	0.000	0.000	0.000	0.000
170	A	235	GLY	0	0.001	-0.003	45.180	0.111	0.111	0.000	0.000	0.000	0.000
171	A	236	ALA	0	0.044	0.011	46.049	0.107	0.107	0.000	0.000	0.000	0.000
172	A	237	ILE	0	0.012	-0.001	47.603	0.127	0.127	0.000	0.000	0.000	0.000
173	A	238	LYS	1	0.928	0.959	49.347	6.209	6.209	0.000	0.000	0.000	0.000
174	A	239	VAL	0	-0.035	-0.018	47.947	0.104	0.104	0.000	0.000	0.000	0.000
175	A	240	LEU	0	-0.028	-0.022	49.996	0.104	0.104	0.000	0.000	0.000	0.000
176	A	241	THR	0	-0.059	-0.021	53.061	0.121	0.121	0.000	0.000	0.000	0.000
177	A	242	GLY	0	-0.014	-0.004	55.116	0.065	0.065	0.000	0.000	0.000	0.000
178	A	243	ALA	0	0.030	0.012	56.547	0.078	0.078	0.000	0.000	0.000	0.000
179	A	244	ASP	-1	-0.917	-0.970	57.137	-5.225	-5.225	0.000	0.000	0.000	0.000
180	A	245	ARG	1	0.866	0.955	54.791	5.379	5.379	0.000	0.000	0.000	0.000
181	A	246	PRO	0	0.029	-0.004	51.084	0.089	0.089	0.000	0.000	0.000	0.000
182	A	247	THR	0	-0.052	-0.036	53.561	0.049	0.049	0.000	0.000	0.000	0.000
183	A	248	ALA	0	0.033	0.031	49.245	-0.018	-0.018	0.000	0.000	0.000	0.000
184	A	249	LEU	0	-0.015	0.000	45.810	-0.008	-0.008	0.000	0.000	0.000	0.000
185	A	250	LEU	0	0.014	0.017	40.012	-0.052	-0.052	0.000	0.000	0.000	0.000
186	A	251	THR	0	-0.038	-0.020	40.688	-0.022	-0.022	0.000	0.000	0.000	0.000
187	A	252	SER	0	0.038	-0.002	36.423	-0.047	-0.047	0.000	0.000	0.000	0.000
188	A	253	SER	0	-0.026	-0.004	34.086	-0.285	-0.285	0.000	0.000	0.000	0.000
189	A	254	HIS	0	0.056	0.025	32.016	0.214	0.214	0.000	0.000	0.000	0.000
190	A	255	ARG	1	0.973	1.003	32.505	8.822	8.822	0.000	0.000	0.000	0.000
191	A	256	ILE	0	0.008	0.004	37.056	0.137	0.137	0.000	0.000	0.000	0.000
192	A	257	THR	0	-0.057	-0.008	39.325	0.144	0.144	0.000	0.000	0.000	0.000
193	A	258	GLU	-1	-0.887	-0.937	38.548	-7.533	-7.533	0.000	0.000	0.000	0.000
194	A	259	GLY	0	0.018	0.020	41.528	0.182	0.182	0.000	0.000	0.000	0.000
195	A	260	ALA	0	-0.005	-0.023	43.449	0.191	0.191	0.000	0.000	0.000	0.000
196	A	261	MET	0	-0.006	0.000	44.913	0.181	0.181	0.000	0.000	0.000	0.000
197	A	262	GLN	0	0.031	-0.004	43.043	0.117	0.117	0.000	0.000	0.000	0.000
198	A	263	ALA	0	-0.018	-0.019	47.493	0.132	0.132	0.000	0.000	0.000	0.000
199	A	264	LEU	0	-0.019	0.004	49.390	0.131	0.131	0.000	0.000	0.000	0.000
200	A	265	ASN	0	-0.029	-0.017	50.794	0.130	0.130	0.000	0.000	0.000	0.000
201	A	266	VAL	0	0.015	0.027	50.635	0.055	0.055	0.000	0.000	0.000	0.000
202	A	267	LEU	0	-0.059	-0.036	53.199	0.092	0.092	0.000	0.000	0.000	0.000
203	A	268	GLY	0	-0.009	0.020	55.490	0.106	0.106	0.000	0.000	0.000	0.000
204	A	269	LEU	0	-0.088	-0.049	54.060	0.071	0.071	0.000	0.000	0.000	0.000
205	A	270	ARG	1	0.857	0.876	54.644	5.095	5.095	0.000	0.000	0.000	0.000
206	A	271	TYR	0	-0.017	-0.034	47.541	-0.042	-0.042	0.000	0.000	0.000	0.000
207	A	272	GLY	0	0.021	0.008	51.942	0.059	0.059	0.000	0.000	0.000	0.000
208	A	273	PRO	0	-0.029	-0.018	53.321	0.014	0.014	0.000	0.000	0.000	0.000
209	A	274	ASP	-1	-0.822	-0.855	55.602	-5.211	-5.211	0.000	0.000	0.000	0.000
210	A	275	VAL	0	-0.002	-0.018	49.886	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	276	GLU	-1	-0.768	-0.824	49.605	-5.846	-5.846	0.000	0.000	0.000	0.000
212	A	277	ILE	0	0.003	-0.018	43.760	-0.048	-0.048	0.000	0.000	0.000	0.000
213	A	278	VAL	0	0.001	0.020	42.639	-0.016	-0.016	0.000	0.000	0.000	0.000
214	A	279	SER	0	-0.014	-0.034	38.990	-0.103	-0.103	0.000	0.000	0.000	0.000
215	A	280	PHE	0	-0.014	-0.012	33.459	-0.041	-0.041	0.000	0.000	0.000	0.000
216	A	281	ASP	-1	-0.829	-0.918	32.166	-8.911	-8.911	0.000	0.000	0.000	0.000
217	A	282	ASN	0	-0.022	-0.041	33.837	0.363	0.363	0.000	0.000	0.000	0.000
218	A	283	LEU	0	0.017	0.001	34.079	-0.149	-0.149	0.000	0.000	0.000	0.000
219	A	284	PRO	0	0.040	0.006	35.812	0.188	0.188	0.000	0.000	0.000	0.000
220	A	285	TRP	0	0.057	0.018	38.386	0.209	0.209	0.000	0.000	0.000	0.000
221	A	286	MET	0	-0.003	0.021	38.021	0.133	0.133	0.000	0.000	0.000	0.000
222	A	287	ALA	0	-0.015	0.002	42.181	0.153	0.153	0.000	0.000	0.000	0.000
223	A	288	PHE	0	-0.047	-0.025	42.126	0.092	0.092	0.000	0.000	0.000	0.000
224	A	289	LEU	0	-0.043	-0.011	45.030	0.118	0.118	0.000	0.000	0.000	0.000
225	A	290	ASP	-1	-0.940	-0.931	48.124	-5.591	-5.591	0.000	0.000	0.000	0.000
226	A	291	PRO	0	-0.004	-0.025	49.995	0.067	0.067	0.000	0.000	0.000	0.000
227	A	292	PRO	0	0.058	0.022	45.671	-0.082	-0.082	0.000	0.000	0.000	0.000
228	A	293	LEU	0	-0.030	-0.007	42.098	0.017	0.017	0.000	0.000	0.000	0.000
229	A	294	PRO	0	-0.020	-0.010	42.682	-0.164	-0.164	0.000	0.000	0.000	0.000
230	A	295	VAL	0	0.016	0.006	37.503	-0.060	-0.060	0.000	0.000	0.000	0.000
231	A	296	VAL	0	-0.055	-0.022	34.678	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	297	GLU	-1	-0.849	-0.913	32.151	-8.627	-8.627	0.000	0.000	0.000	0.000
233	A	298	GLN	0	-0.001	-0.006	29.062	-0.240	-0.240	0.000	0.000	0.000	0.000
234	A	299	PRO	0	0.037	0.031	26.563	0.033	0.033	0.000	0.000	0.000	0.000
235	A	300	THR	0	-0.028	-0.081	25.399	-0.474	-0.474	0.000	0.000	0.000	0.000
236	A	301	ARG	1	1.025	1.004	22.970	9.585	9.585	0.000	0.000	0.000	0.000
237	A	302	ARG	1	0.822	0.890	21.524	10.960	10.960	0.000	0.000	0.000	0.000
238	A	303	ILE	0	0.017	0.000	21.239	-0.373	-0.373	0.000	0.000	0.000	0.000
239	A	304	GLY	0	0.030	0.012	18.838	-0.513	-0.513	0.000	0.000	0.000	0.000
240	A	305	GLN	0	-0.010	-0.013	17.027	-0.364	-0.364	0.000	0.000	0.000	0.000
241	A	306	GLU	-1	-0.797	-0.892	16.297	-13.547	-13.547	0.000	0.000	0.000	0.000
242	A	307	ALA	0	0.008	0.010	16.514	-0.495	-0.495	0.000	0.000	0.000	0.000
243	A	308	MET	0	0.002	0.001	11.151	-1.315	-1.315	0.000	0.000	0.000	0.000
244	A	309	ARG	1	0.859	0.942	11.892	12.599	12.599	0.000	0.000	0.000	0.000
245	A	310	MET	0	-0.090	0.158	12.733	-0.480	-0.480	0.000	0.000	0.000	0.000
246	A	311	LEU	0	0.022	-0.002	9.282	-0.680	-0.680	0.000	0.000	0.000	0.000
247	A	312	ILE	0	0.027	0.020	7.962	-1.400	-1.400	0.000	0.000	0.000	0.000
248	A	313	HIS	0	-0.072	-0.035	8.371	-0.610	-0.610	0.000	0.000	0.000	0.000
249	A	314	MET	0	-0.068	-0.023	10.425	-0.371	-0.371	0.000	0.000	0.000	0.000
250	A	315	ILE	0	-0.028	0.006	3.936	-1.310	-1.137	0.001	-0.024	-0.150	0.000
251	A	316	GLU	-1	-0.916	-0.932	5.390	-28.441	-28.441	0.000	0.000	0.000	0.000
252	A	317	GLY	0	-0.020	0.002	7.169	0.385	0.385	0.000	0.000	0.000	0.000
253	A	318	THR	0	-0.039	-0.011	10.522	1.821	1.821	0.000	0.000	0.000	0.000
254	A	319	GLY	0	-0.012	-0.015	12.785	1.449	1.449	0.000	0.000	0.000	0.000
255	A	320	ASN	0	-0.023	-0.010	13.727	-1.570	-1.570	0.000	0.000	0.000	0.000
256	A	321	ALA	0	0.049	0.013	15.858	0.304	0.304	0.000	0.000	0.000	0.000
257	A	322	THR	0	-0.018	-0.031	16.940	0.619	0.619	0.000	0.000	0.000	0.000
258	A	323	GLU	-1	-0.822	-0.896	20.269	-11.100	-11.100	0.000	0.000	0.000	0.000
259	A	324	MET	0	-0.027	-0.018	20.710	0.202	0.202	0.000	0.000	0.000	0.000
260	A	325	ARG	1	0.723	0.824	23.540	10.156	10.156	0.000	0.000	0.000	0.000
261	A	326	LEU	0	-0.003	-0.013	23.097	0.135	0.135	0.000	0.000	0.000	0.000
262	A	327	GLN	0	-0.015	-0.010	27.176	0.078	0.078	0.000	0.000	0.000	0.000
263	A	328	THR	0	-0.078	-0.032	30.140	-0.097	-0.097	0.000	0.000	0.000	0.000
264	A	329	ARG	1	0.889	0.940	32.505	8.100	8.100	0.000	0.000	0.000	0.000
265	A	330	PHE	0	0.015	0.008	35.549	-0.038	-0.038	0.000	0.000	0.000	0.000
266	A	331	VAL	0	-0.022	-0.009	37.363	0.064	0.064	0.000	0.000	0.000	0.000
267	A	332	THR	0	0.033	0.010	40.293	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	333	HIS	0	-0.013	0.008	40.120	0.169	0.169	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:66:ARG)