FMO DATABASE

FMODB ID: 171MZ

Calculation Name: 3G1W-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3G1W

Chain ID: A

ChEMBL ID:

UniProt ID: Q9K7B8

Base Structure: X-ray

Registration Date: 2023-09-20

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	291
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3940377.211229
FMO2-HF: Nuclear repulsion	3828695.719159
FMO2-HF: Total energy	-111681.49207
FMO2-MP2: Total energy	-112009.274149

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:43:GLU)

Summations of interaction energy for fragment #1(A:43:GLU)

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.
139.906	137.147	45.303	-22.122	-20.422	0.199

Interaction energy analysis for fragmet #1(A:43:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.810 / q_NPA : -0.879

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	45	TYR	0	-0.027	-0.042	1.554	-25.456	-36.967	27.966	-10.460	-5.996	0.068
4	A	46	MET	0	-0.028	-0.014	5.969	-3.012	-3.012	0.000	0.000	0.000	0.000
5	A	47	MET	0	-0.017	0.019	9.715	-0.322	-0.322	0.000	0.000	0.000	0.000
6	A	48	ILE	0	-0.055	-0.042	12.872	-0.837	-0.837	0.000	0.000	0.000	0.000
7	A	49	THR	0	0.034	-0.009	15.926	-0.351	-0.351	0.000	0.000	0.000	0.000
8	A	50	PHE	0	0.042	0.013	19.444	-0.116	-0.116	0.000	0.000	0.000	0.000
9	A	51	GLN	0	0.041	0.022	23.103	0.143	0.143	0.000	0.000	0.000	0.000
10	A	52	SER	0	-0.010	-0.003	20.930	-0.194	-0.194	0.000	0.000	0.000	0.000
11	A	53	GLY	0	-0.014	-0.009	22.161	0.446	0.446	0.000	0.000	0.000	0.000
12	A	54	MET	0	-0.017	0.006	24.592	-0.146	-0.146	0.000	0.000	0.000	0.000
13	A	55	ASP	-1	-0.874	-0.949	24.276	11.517	11.517	0.000	0.000	0.000	0.000
14	A	56	TYR	0	-0.008	-0.008	22.869	0.467	0.467	0.000	0.000	0.000	0.000
15	A	57	TRP	0	0.003	-0.012	19.690	0.910	0.910	0.000	0.000	0.000	0.000
16	A	58	LYS	1	0.921	0.960	19.450	-13.200	-13.200	0.000	0.000	0.000	0.000
17	A	59	ARG	1	0.906	0.957	19.642	-11.701	-11.701	0.000	0.000	0.000	0.000
18	A	60	CYS	0	0.002	0.016	17.619	0.513	0.513	0.000	0.000	0.000	0.000
19	A	61	LEU	0	0.011	-0.010	13.622	1.064	1.064	0.000	0.000	0.000	0.000
20	A	62	LYS	1	0.977	0.997	14.728	-15.080	-15.080	0.000	0.000	0.000	0.000
21	A	63	GLY	0	0.047	0.039	15.708	0.665	0.665	0.000	0.000	0.000	0.000
22	A	64	PHE	0	-0.041	-0.025	9.139	1.662	1.662	0.000	0.000	0.000	0.000
23	A	65	GLU	-1	-0.952	-0.996	10.825	21.738	21.738	0.000	0.000	0.000	0.000
24	A	66	ASP	-1	-0.855	-0.904	12.188	19.316	19.316	0.000	0.000	0.000	0.000
25	A	67	ALA	0	-0.017	-0.017	10.050	0.721	0.721	0.000	0.000	0.000	0.000
26	A	68	ALA	0	0.008	0.005	7.617	2.673	2.673	0.000	0.000	0.000	0.000
27	A	69	GLN	0	-0.035	-0.013	8.171	1.590	1.590	0.000	0.000	0.000	0.000
28	A	70	ALA	0	-0.039	-0.018	10.558	0.502	0.502	0.000	0.000	0.000	0.000
29	A	71	LEU	0	-0.069	-0.034	5.783	-0.126	-0.126	0.000	0.000	0.000	0.000
30	A	72	ASN	0	-0.096	-0.038	6.115	4.020	4.020	0.000	0.000	0.000	0.000
31	A	73	VAL	0	-0.028	0.007	2.515	1.568	3.335	2.478	-1.377	-2.868	0.018
32	A	74	THR	0	-0.018	-0.013	3.861	-8.391	-7.846	-0.001	-0.121	-0.424	0.000
33	A	75	VAL	0	0.020	0.023	5.686	2.777	2.777	0.000	0.000	0.000	0.000
34	A	76	GLU	-1	-0.949	-0.983	8.404	22.559	22.559	0.000	0.000	0.000	0.000
35	A	77	TYR	0	-0.003	0.003	10.628	0.428	0.428	0.000	0.000	0.000	0.000
36	A	78	ARG	1	0.866	0.923	12.421	-19.239	-19.239	0.000	0.000	0.000	0.000
37	A	79	GLY	0	0.080	0.036	16.261	0.299	0.299	0.000	0.000	0.000	0.000
38	A	80	ALA	0	-0.011	0.022	19.509	-0.125	-0.125	0.000	0.000	0.000	0.000
39	A	81	ALA	0	-0.026	-0.017	22.851	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	82	GLN	0	-0.040	-0.025	25.127	-0.446	-0.446	0.000	0.000	0.000	0.000
41	A	83	TYR	0	-0.004	0.003	26.618	0.475	0.475	0.000	0.000	0.000	0.000
42	A	84	ASP	-1	-0.879	-0.956	27.404	9.862	9.862	0.000	0.000	0.000	0.000
43	A	85	ILE	0	0.070	0.036	26.422	0.437	0.437	0.000	0.000	0.000	0.000
44	A	86	GLN	0	-0.006	-0.002	25.544	0.731	0.731	0.000	0.000	0.000	0.000
45	A	87	GLU	-1	-0.816	-0.900	23.899	12.039	12.039	0.000	0.000	0.000	0.000
46	A	88	GLN	0	0.015	-0.008	20.305	0.158	0.158	0.000	0.000	0.000	0.000
47	A	89	ILE	0	0.021	0.015	20.705	0.768	0.768	0.000	0.000	0.000	0.000
48	A	90	THR	0	-0.041	-0.024	20.735	0.414	0.414	0.000	0.000	0.000	0.000
49	A	91	VAL	0	-0.013	-0.007	17.238	0.588	0.588	0.000	0.000	0.000	0.000
50	A	92	LEU	0	0.006	0.012	15.343	1.001	1.001	0.000	0.000	0.000	0.000
51	A	93	GLU	-1	-0.823	-0.909	15.865	14.808	14.808	0.000	0.000	0.000	0.000
52	A	94	GLN	0	-0.084	-0.052	16.092	0.777	0.777	0.000	0.000	0.000	0.000
53	A	95	ALA	0	-0.035	-0.017	12.160	0.752	0.752	0.000	0.000	0.000	0.000
54	A	96	ILE	0	0.042	0.012	11.373	1.742	1.742	0.000	0.000	0.000	0.000
55	A	97	ALA	0	-0.035	-0.001	12.562	0.730	0.730	0.000	0.000	0.000	0.000
56	A	98	LYS	1	0.827	0.918	9.468	-21.603	-21.603	0.000	0.000	0.000	0.000
57	A	99	ASN	0	-0.057	-0.022	8.762	1.466	1.466	0.000	0.000	0.000	0.000
58	A	100	PRO	0	-0.035	-0.006	5.689	2.323	2.323	0.000	0.000	0.000	0.000
59	A	101	ALA	0	0.018	0.003	2.627	-1.042	-0.541	0.896	-0.454	-0.943	-0.001
60	A	102	GLY	0	0.047	0.019	4.664	0.199	0.337	-0.001	-0.015	-0.121	0.000
61	A	103	ILE	0	-0.056	-0.025	7.470	-0.137	-0.137	0.000	0.000	0.000	0.000
62	A	104	ALA	0	0.024	0.015	10.590	-0.309	-0.309	0.000	0.000	0.000	0.000
63	A	105	ILE	0	-0.004	-0.011	12.910	-0.240	-0.240	0.000	0.000	0.000	0.000
64	A	106	SER	0	-0.022	0.005	16.316	-0.307	-0.307	0.000	0.000	0.000	0.000
65	A	107	ALA	0	-0.015	-0.017	19.835	-0.123	-0.123	0.000	0.000	0.000	0.000
66	A	108	ILE	0	-0.013	-0.012	22.086	-0.393	-0.393	0.000	0.000	0.000	0.000
67	A	109	ASP	-1	-0.826	-0.918	25.147	9.880	9.880	0.000	0.000	0.000	0.000
68	A	110	PRO	0	-0.055	-0.018	25.705	0.436	0.436	0.000	0.000	0.000	0.000
69	A	111	VAL	0	-0.011	-0.016	26.856	0.200	0.200	0.000	0.000	0.000	0.000
70	A	112	GLU	-1	-0.963	-0.987	27.650	10.153	10.153	0.000	0.000	0.000	0.000
71	A	113	LEU	0	0.007	-0.007	21.340	0.222	0.222	0.000	0.000	0.000	0.000
72	A	114	THR	0	-0.018	-0.006	22.648	0.801	0.801	0.000	0.000	0.000	0.000
73	A	115	ASP	-1	-0.895	-0.938	22.856	11.828	11.828	0.000	0.000	0.000	0.000
74	A	116	THR	0	-0.050	-0.034	19.255	0.176	0.176	0.000	0.000	0.000	0.000
75	A	117	ILE	0	0.000	-0.012	18.092	0.899	0.899	0.000	0.000	0.000	0.000
76	A	118	ASN	0	0.065	0.016	18.153	1.306	1.306	0.000	0.000	0.000	0.000
77	A	119	LYS	1	0.871	0.951	18.727	-13.222	-13.222	0.000	0.000	0.000	0.000
78	A	120	ALA	0	0.012	0.003	14.315	0.477	0.477	0.000	0.000	0.000	0.000
79	A	121	VAL	0	-0.005	0.000	14.743	1.040	1.040	0.000	0.000	0.000	0.000
80	A	122	ASP	-1	-0.936	-0.967	15.992	14.964	14.964	0.000	0.000	0.000	0.000
81	A	123	ALA	0	-0.141	-0.067	14.529	-0.091	-0.091	0.000	0.000	0.000	0.000
82	A	124	GLY	0	-0.020	-0.009	13.195	0.812	0.812	0.000	0.000	0.000	0.000
83	A	125	ILE	0	-0.063	-0.018	9.300	2.269	2.269	0.000	0.000	0.000	0.000
84	A	126	PRO	0	-0.003	-0.003	7.531	-2.042	-2.042	0.000	0.000	0.000	0.000
85	A	127	ILE	0	0.003	-0.010	10.433	0.614	0.614	0.000	0.000	0.000	0.000
86	A	128	VAL	0	-0.042	-0.006	12.511	-0.840	-0.840	0.000	0.000	0.000	0.000
87	A	129	LEU	0	0.024	0.020	14.755	0.072	0.072	0.000	0.000	0.000	0.000
88	A	130	PHE	0	-0.013	-0.027	15.657	0.293	0.293	0.000	0.000	0.000	0.000
89	A	131	ASP	-1	-0.745	-0.855	18.606	12.685	12.685	0.000	0.000	0.000	0.000
90	A	132	SER	0	-0.053	-0.015	21.793	-0.907	-0.907	0.000	0.000	0.000	0.000
91	A	133	GLY	0	0.002	-0.015	21.951	0.641	0.641	0.000	0.000	0.000	0.000
92	A	134	ALA	0	0.076	0.021	22.473	-0.362	-0.362	0.000	0.000	0.000	0.000
93	A	135	PRO	0	-0.069	-0.033	23.808	0.438	0.438	0.000	0.000	0.000	0.000
94	A	136	ASP	-1	-0.891	-0.935	25.947	10.727	10.727	0.000	0.000	0.000	0.000
95	A	137	SER	0	-0.115	-0.042	21.706	0.308	0.308	0.000	0.000	0.000	0.000
96	A	138	HIS	0	0.021	-0.004	20.843	-0.014	-0.014	0.000	0.000	0.000	0.000
97	A	139	ALA	0	-0.017	-0.004	17.384	0.842	0.842	0.000	0.000	0.000	0.000
98	A	140	HIS	0	0.007	-0.004	13.516	0.334	0.334	0.000	0.000	0.000	0.000
99	A	141	SER	0	-0.012	-0.016	15.959	-0.012	-0.012	0.000	0.000	0.000	0.000
100	A	142	PHE	0	-0.030	0.000	17.597	0.212	0.212	0.000	0.000	0.000	0.000
101	A	143	LEU	0	-0.011	-0.004	15.361	-0.289	-0.289	0.000	0.000	0.000	0.000
102	A	144	GLY	0	0.039	-0.006	19.325	0.165	0.165	0.000	0.000	0.000	0.000
103	A	145	THR	0	0.032	-0.014	22.449	-0.080	-0.080	0.000	0.000	0.000	0.000
104	A	146	ASN	0	0.035	0.052	26.148	-0.250	-0.250	0.000	0.000	0.000	0.000
105	A	147	ASN	0	0.042	-0.001	27.931	-0.335	-0.335	0.000	0.000	0.000	0.000
106	A	148	TYR	0	0.016	0.018	31.090	-0.170	-0.170	0.000	0.000	0.000	0.000
107	A	149	ASN	0	0.037	-0.012	31.445	-0.466	-0.466	0.000	0.000	0.000	0.000
108	A	150	ALA	0	0.009	0.016	31.153	-0.161	-0.161	0.000	0.000	0.000	0.000
109	A	151	GLY	0	0.021	0.014	33.144	-0.193	-0.193	0.000	0.000	0.000	0.000
110	A	152	MET	0	0.034	0.029	35.200	-0.252	-0.252	0.000	0.000	0.000	0.000
111	A	153	ASN	0	-0.058	-0.048	33.684	-0.011	-0.011	0.000	0.000	0.000	0.000
112	A	154	ALA	0	0.015	0.012	36.809	-0.147	-0.147	0.000	0.000	0.000	0.000
113	A	155	ALA	0	0.008	0.011	38.640	-0.199	-0.199	0.000	0.000	0.000	0.000
114	A	156	TYR	0	-0.032	-0.023	39.592	-0.226	-0.226	0.000	0.000	0.000	0.000
115	A	157	LYS	1	0.891	0.956	39.540	-7.880	-7.880	0.000	0.000	0.000	0.000
116	A	158	MET	0	0.015	0.000	41.582	-0.168	-0.168	0.000	0.000	0.000	0.000
117	A	159	ALA	0	0.005	0.004	44.252	-0.164	-0.164	0.000	0.000	0.000	0.000
118	A	160	GLU	-1	-0.920	-0.953	42.761	7.344	7.344	0.000	0.000	0.000	0.000
119	A	161	LEU	0	-0.090	-0.041	43.109	-0.086	-0.086	0.000	0.000	0.000	0.000
120	A	162	LEU	0	-0.034	-0.021	47.164	-0.106	-0.106	0.000	0.000	0.000	0.000
121	A	163	ASP	-1	-0.929	-0.953	49.851	6.043	6.043	0.000	0.000	0.000	0.000
122	A	164	GLY	0	-0.082	-0.048	49.790	-0.110	-0.110	0.000	0.000	0.000	0.000
123	A	165	GLU	-1	-1.016	-1.024	50.871	5.630	5.630	0.000	0.000	0.000	0.000
124	A	166	GLY	0	0.037	0.018	52.537	0.033	0.033	0.000	0.000	0.000	0.000
125	A	167	GLU	-1	-0.905	-0.945	52.206	5.868	5.868	0.000	0.000	0.000	0.000
126	A	168	VAL	0	-0.011	-0.013	46.699	0.071	0.071	0.000	0.000	0.000	0.000
127	A	169	ALA	0	0.017	0.018	47.075	-0.068	-0.068	0.000	0.000	0.000	0.000
128	A	170	VAL	0	-0.037	-0.025	40.842	0.152	0.152	0.000	0.000	0.000	0.000
129	A	171	ILE	0	-0.009	0.005	40.761	-0.110	-0.110	0.000	0.000	0.000	0.000
130	A	172	THR	0	0.043	-0.016	37.176	0.260	0.260	0.000	0.000	0.000	0.000
131	A	173	LEU	0	-0.052	-0.041	33.832	-0.128	-0.128	0.000	0.000	0.000	0.000
132	A	174	PRO	0	0.001	-0.008	36.892	0.172	0.172	0.000	0.000	0.000	0.000
133	A	175	ASN	0	-0.006	0.004	37.203	-0.089	-0.089	0.000	0.000	0.000	0.000
134	A	176	GLN	0	-0.001	0.011	30.546	0.029	0.029	0.000	0.000	0.000	0.000
135	A	177	LEU	0	0.063	0.030	30.080	-0.101	-0.101	0.000	0.000	0.000	0.000
136	A	178	ASN	0	0.049	0.013	28.286	-0.373	-0.373	0.000	0.000	0.000	0.000
137	A	179	HIS	0	0.077	0.030	31.192	-0.246	-0.246	0.000	0.000	0.000	0.000
138	A	180	GLN	0	-0.002	0.009	34.314	-0.274	-0.274	0.000	0.000	0.000	0.000
139	A	181	GLU	-1	-0.911	-0.951	32.221	9.045	9.045	0.000	0.000	0.000	0.000
140	A	182	ARG	1	0.832	0.930	28.797	-10.399	-10.399	0.000	0.000	0.000	0.000
141	A	183	THR	0	0.025	0.002	35.483	-0.219	-0.219	0.000	0.000	0.000	0.000
142	A	184	THR	0	-0.025	-0.018	38.213	-0.288	-0.288	0.000	0.000	0.000	0.000
143	A	185	GLY	0	0.053	0.030	37.391	-0.140	-0.140	0.000	0.000	0.000	0.000
144	A	186	PHE	0	-0.051	-0.017	38.377	-0.154	-0.154	0.000	0.000	0.000	0.000
145	A	187	LYS	1	0.907	0.940	40.658	-7.226	-7.226	0.000	0.000	0.000	0.000
146	A	188	GLU	-1	-0.866	-0.925	41.430	7.611	7.611	0.000	0.000	0.000	0.000
147	A	189	THR	0	-0.024	-0.014	40.176	-0.069	-0.069	0.000	0.000	0.000	0.000
148	A	190	LEU	0	-0.040	-0.011	42.827	-0.108	-0.108	0.000	0.000	0.000	0.000
149	A	191	GLU	-1	-0.937	-0.977	45.988	6.753	6.753	0.000	0.000	0.000	0.000
150	A	192	ALA	0	-0.096	-0.032	45.030	-0.146	-0.146	0.000	0.000	0.000	0.000
151	A	193	GLU	-1	-0.940	-0.976	44.119	7.023	7.023	0.000	0.000	0.000	0.000
152	A	194	PHE	0	-0.087	-0.054	44.439	-0.070	-0.070	0.000	0.000	0.000	0.000
153	A	195	PRO	0	0.017	0.004	49.481	-0.038	-0.038	0.000	0.000	0.000	0.000
154	A	196	ALA	0	-0.045	-0.014	52.451	-0.101	-0.101	0.000	0.000	0.000	0.000
155	A	197	ILE	0	-0.020	0.023	48.064	-0.032	-0.032	0.000	0.000	0.000	0.000
156	A	198	GLU	-1	-0.957	-0.977	50.803	5.957	5.957	0.000	0.000	0.000	0.000
157	A	199	VAL	0	-0.054	-0.040	46.003	0.051	0.051	0.000	0.000	0.000	0.000
158	A	200	ILE	0	0.012	0.016	49.062	-0.015	-0.015	0.000	0.000	0.000	0.000
159	A	201	ALA	0	-0.005	-0.002	49.015	-0.074	-0.074	0.000	0.000	0.000	0.000
160	A	202	VAL	0	-0.039	-0.024	42.823	0.155	0.155	0.000	0.000	0.000	0.000
161	A	203	GLU	-1	-0.920	-0.950	44.482	6.513	6.513	0.000	0.000	0.000	0.000
162	A	204	ASP	-1	-0.843	-0.933	40.771	7.892	7.892	0.000	0.000	0.000	0.000
163	A	205	GLY	0	0.043	0.013	40.846	-0.155	-0.155	0.000	0.000	0.000	0.000
164	A	206	ARG	1	0.799	0.883	39.263	-7.283	-7.283	0.000	0.000	0.000	0.000
165	A	207	GLY	0	0.023	0.027	35.912	0.088	0.088	0.000	0.000	0.000	0.000
166	A	208	ASP	-1	-0.893	-0.948	36.223	7.787	7.787	0.000	0.000	0.000	0.000
167	A	209	SER	0	0.036	0.012	39.064	-0.150	-0.150	0.000	0.000	0.000	0.000
168	A	210	LEU	0	-0.036	-0.035	40.780	-0.241	-0.241	0.000	0.000	0.000	0.000
169	A	211	HIS	0	-0.051	-0.014	42.523	-0.245	-0.245	0.000	0.000	0.000	0.000
170	A	212	SER	0	0.034	0.013	41.089	-0.105	-0.105	0.000	0.000	0.000	0.000
171	A	213	ARG	1	0.896	0.984	43.597	-6.869	-6.869	0.000	0.000	0.000	0.000
172	A	214	ARG	1	0.876	0.941	46.218	-6.623	-6.623	0.000	0.000	0.000	0.000
173	A	215	VAL	0	0.003	0.015	45.617	-0.125	-0.125	0.000	0.000	0.000	0.000
174	A	216	ALA	0	0.053	0.011	46.161	-0.087	-0.087	0.000	0.000	0.000	0.000
175	A	217	HIS	0	-0.055	-0.014	48.046	-0.134	-0.134	0.000	0.000	0.000	0.000
176	A	218	GLN	0	-0.064	-0.034	51.149	-0.070	-0.070	0.000	0.000	0.000	0.000
177	A	219	LEU	0	0.006	-0.009	47.693	-0.075	-0.075	0.000	0.000	0.000	0.000
178	A	220	LEU	0	-0.004	0.003	50.553	-0.054	-0.054	0.000	0.000	0.000	0.000
179	A	221	GLU	-1	-1.012	-0.993	53.614	5.497	5.497	0.000	0.000	0.000	0.000
180	A	222	ASP	-1	-0.939	-0.978	54.769	5.637	5.637	0.000	0.000	0.000	0.000
181	A	223	TYR	0	-0.057	-0.022	52.502	-0.065	-0.065	0.000	0.000	0.000	0.000
182	A	224	PRO	0	-0.037	-0.020	55.634	0.044	0.044	0.000	0.000	0.000	0.000
183	A	225	ASN	0	-0.027	-0.024	57.097	-0.039	-0.039	0.000	0.000	0.000	0.000
184	A	226	LEU	0	0.010	0.023	49.679	0.072	0.072	0.000	0.000	0.000	0.000
185	A	227	ALA	0	0.008	0.001	51.679	-0.029	-0.029	0.000	0.000	0.000	0.000
186	A	228	GLY	0	0.010	0.005	47.693	0.074	0.074	0.000	0.000	0.000	0.000
187	A	229	ILE	0	-0.030	-0.020	43.545	-0.020	-0.020	0.000	0.000	0.000	0.000
188	A	230	PHE	0	-0.008	0.004	36.269	0.195	0.195	0.000	0.000	0.000	0.000
189	A	231	ALA	0	0.013	0.009	38.858	-0.085	-0.085	0.000	0.000	0.000	0.000
190	A	232	THR	0	-0.040	-0.014	35.392	0.121	0.121	0.000	0.000	0.000	0.000
191	A	233	GLU	-1	-0.810	-0.923	33.368	9.345	9.345	0.000	0.000	0.000	0.000
192	A	234	ALA	0	0.048	0.038	32.500	-0.261	-0.261	0.000	0.000	0.000	0.000
193	A	235	ASN	0	-0.056	-0.031	33.360	-0.357	-0.357	0.000	0.000	0.000	0.000
194	A	236	GLY	0	0.056	0.008	36.629	-0.274	-0.274	0.000	0.000	0.000	0.000
195	A	237	GLY	0	0.038	0.007	37.999	-0.242	-0.242	0.000	0.000	0.000	0.000
196	A	238	VAL	0	0.031	0.026	37.344	-0.211	-0.211	0.000	0.000	0.000	0.000
197	A	239	GLY	0	-0.023	-0.005	40.007	-0.202	-0.202	0.000	0.000	0.000	0.000
198	A	240	VAL	0	0.026	-0.002	42.409	-0.230	-0.230	0.000	0.000	0.000	0.000
199	A	241	GLY	0	0.041	0.023	42.883	-0.165	-0.165	0.000	0.000	0.000	0.000
200	A	242	ASP	-1	-0.920	-0.977	43.652	7.077	7.077	0.000	0.000	0.000	0.000
201	A	243	ALA	0	-0.013	-0.026	46.018	-0.167	-0.167	0.000	0.000	0.000	0.000
202	A	244	VAL	0	0.089	0.070	47.624	-0.157	-0.157	0.000	0.000	0.000	0.000
203	A	245	ARG	1	0.873	0.949	45.284	-7.015	-7.015	0.000	0.000	0.000	0.000
204	A	246	LEU	0	-0.147	-0.081	48.951	-0.134	-0.134	0.000	0.000	0.000	0.000
205	A	247	GLU	-1	-0.863	-0.921	51.675	5.764	5.764	0.000	0.000	0.000	0.000
206	A	248	SER	0	-0.134	-0.076	53.327	-0.125	-0.125	0.000	0.000	0.000	0.000
207	A	249	ARG	1	0.866	0.925	52.476	-5.914	-5.914	0.000	0.000	0.000	0.000
208	A	250	ALA	0	0.034	0.032	48.975	0.080	0.080	0.000	0.000	0.000	0.000
209	A	251	GLY	0	-0.002	0.008	49.293	-0.071	-0.071	0.000	0.000	0.000	0.000
210	A	252	GLU	-1	-0.958	-0.982	49.969	5.701	5.701	0.000	0.000	0.000	0.000
211	A	253	ILE	0	-0.032	-0.005	47.999	0.007	0.007	0.000	0.000	0.000	0.000
212	A	254	GLN	0	0.014	0.004	46.175	0.267	0.267	0.000	0.000	0.000	0.000
213	A	255	ILE	0	0.003	0.013	41.633	0.031	0.031	0.000	0.000	0.000	0.000
214	A	256	ILE	0	-0.020	-0.016	38.108	0.135	0.135	0.000	0.000	0.000	0.000
215	A	257	SER	0	0.030	0.015	36.481	-0.047	-0.047	0.000	0.000	0.000	0.000
216	A	258	PHE	0	-0.007	-0.016	29.897	0.174	0.174	0.000	0.000	0.000	0.000
217	A	259	ASP	-1	-0.849	-0.913	28.677	10.861	10.861	0.000	0.000	0.000	0.000
218	A	260	THR	0	-0.004	-0.016	28.579	-0.134	-0.134	0.000	0.000	0.000	0.000
219	A	261	ASP	-1	-0.916	-0.944	30.155	10.397	10.397	0.000	0.000	0.000	0.000
220	A	262	LYS	1	0.971	0.967	31.433	-9.663	-9.663	0.000	0.000	0.000	0.000
221	A	263	GLY	0	0.027	0.021	33.579	-0.174	-0.174	0.000	0.000	0.000	0.000
222	A	264	THR	0	0.016	0.010	34.320	-0.326	-0.326	0.000	0.000	0.000	0.000
223	A	265	LEU	0	-0.051	-0.025	31.531	-0.115	-0.115	0.000	0.000	0.000	0.000
224	A	266	ASP	-1	-0.841	-0.905	36.102	8.273	8.273	0.000	0.000	0.000	0.000
225	A	267	LEU	0	-0.005	-0.003	39.071	-0.210	-0.210	0.000	0.000	0.000	0.000
226	A	268	VAL	0	-0.033	-0.006	37.641	-0.143	-0.143	0.000	0.000	0.000	0.000
227	A	269	ASP	-1	-0.944	-0.968	39.283	7.688	7.688	0.000	0.000	0.000	0.000
228	A	270	GLU	-1	-1.022	-1.019	41.113	7.130	7.130	0.000	0.000	0.000	0.000
229	A	271	GLY	0	-0.015	-0.001	43.814	-0.195	-0.195	0.000	0.000	0.000	0.000
230	A	272	ILE	0	-0.114	-0.052	44.204	-0.167	-0.167	0.000	0.000	0.000	0.000
231	A	273	ILE	0	-0.051	-0.026	39.116	-0.036	-0.036	0.000	0.000	0.000	0.000
232	A	274	SER	0	0.068	0.036	42.197	0.056	0.056	0.000	0.000	0.000	0.000
233	A	275	ALA	0	-0.026	-0.018	38.408	0.072	0.072	0.000	0.000	0.000	0.000
234	A	276	THR	0	-0.041	-0.025	33.729	-0.094	-0.094	0.000	0.000	0.000	0.000
235	A	277	LEU	0	-0.008	0.005	32.569	0.111	0.111	0.000	0.000	0.000	0.000
236	A	278	ALA	0	0.035	0.023	28.779	0.170	0.170	0.000	0.000	0.000	0.000
237	A	279	GLN	0	0.050	0.042	25.589	0.298	0.298	0.000	0.000	0.000	0.000
238	A	280	GLY	0	0.036	0.036	23.587	0.055	0.055	0.000	0.000	0.000	0.000
239	A	281	THR	0	0.038	-0.017	21.205	0.865	0.865	0.000	0.000	0.000	0.000
240	A	282	TRP	0	-0.054	-0.044	16.993	0.773	0.773	0.000	0.000	0.000	0.000
241	A	283	ASN	0	-0.019	-0.016	17.600	1.525	1.525	0.000	0.000	0.000	0.000
242	A	284	MET	0	-0.029	0.012	16.951	1.223	1.223	0.000	0.000	0.000	0.000
243	A	285	GLY	0	0.024	0.035	14.697	1.064	1.064	0.000	0.000	0.000	0.000
244	A	286	TYR	0	0.004	0.003	13.085	2.339	2.339	0.000	0.000	0.000	0.000
245	A	287	TRP	0	0.013	-0.012	12.333	2.534	2.534	0.000	0.000	0.000	0.000
246	A	288	SER	0	0.022	0.013	12.631	0.962	0.962	0.000	0.000	0.000	0.000
247	A	289	LEU	0	-0.015	0.015	6.529	1.801	1.801	0.000	0.000	0.000	0.000
248	A	290	THR	0	-0.034	-0.020	7.813	5.147	5.147	0.000	0.000	0.000	0.000
249	A	291	TYR	0	0.010	-0.014	8.664	2.521	2.521	0.000	0.000	0.000	0.000
250	A	292	LEU	0	-0.020	0.002	7.409	1.129	1.129	0.000	0.000	0.000	0.000
251	A	293	PHE	0	0.023	0.011	2.960	-1.395	0.883	0.567	-1.084	-1.760	0.010
252	A	294	HIS	0	-0.040	-0.051	5.250	1.976	2.066	-0.001	0.001	-0.090	0.000
253	A	295	LEU	0	0.005	0.030	8.076	-0.991	-0.991	0.000	0.000	0.000	0.000
254	A	296	HIS	0	0.041	0.014	2.668	-10.174	-7.473	1.182	-1.404	-2.479	0.012
255	A	297	HIS	1	0.685	0.845	1.767	-116.023	-115.291	12.217	-7.208	-5.741	0.092
256	A	298	GLY	0	-0.003	0.008	6.627	-3.338	-3.338	0.000	0.000	0.000	0.000
257	A	299	LEU	0	-0.070	-0.042	7.675	-1.721	-1.721	0.000	0.000	0.000	0.000
258	A	300	THR	0	-0.065	-0.037	11.090	-1.361	-1.361	0.000	0.000	0.000	0.000
259	A	301	GLU	-1	-0.931	-0.952	13.921	18.031	18.031	0.000	0.000	0.000	0.000
260	A	302	PRO	0	-0.030	-0.013	15.723	-0.704	-0.704	0.000	0.000	0.000	0.000
261	A	303	GLN	0	-0.012	0.004	18.142	-0.694	-0.694	0.000	0.000	0.000	0.000
262	A	304	ILE	0	-0.010	-0.001	21.103	0.272	0.272	0.000	0.000	0.000	0.000
263	A	305	LEU	0	0.012	0.000	22.231	-0.822	-0.822	0.000	0.000	0.000	0.000
264	A	306	GLN	0	-0.007	-0.020	25.396	-0.070	-0.070	0.000	0.000	0.000	0.000
265	A	307	THR	0	-0.035	-0.022	24.784	-0.361	-0.361	0.000	0.000	0.000	0.000
266	A	308	ARG	1	0.858	0.913	25.149	-11.153	-11.153	0.000	0.000	0.000	0.000
267	A	309	GLU	-1	-0.868	-0.902	20.701	14.956	14.956	0.000	0.000	0.000	0.000
268	A	310	GLU	-1	-0.935	-0.967	16.687	17.958	17.958	0.000	0.000	0.000	0.000
269	A	311	ALA	0	-0.010	-0.006	18.680	0.207	0.207	0.000	0.000	0.000	0.000
270	A	312	PRO	0	0.000	-0.009	13.844	-0.438	-0.438	0.000	0.000	0.000	0.000
271	A	313	LEU	0	0.012	0.012	12.056	0.913	0.913	0.000	0.000	0.000	0.000
272	A	314	PRO	0	-0.036	-0.017	16.178	-1.133	-1.133	0.000	0.000	0.000	0.000
273	A	315	LEU	0	0.063	0.031	18.541	0.502	0.502	0.000	0.000	0.000	0.000
274	A	316	TYR	0	-0.048	-0.036	20.843	-0.100	-0.100	0.000	0.000	0.000	0.000
275	A	317	VAL	0	-0.050	-0.017	17.672	-0.040	-0.040	0.000	0.000	0.000	0.000
276	A	318	ASP	-1	-0.856	-0.925	20.903	11.888	11.888	0.000	0.000	0.000	0.000
277	A	319	THR	0	-0.089	-0.057	19.852	-0.020	-0.020	0.000	0.000	0.000	0.000
278	A	320	GLY	0	0.036	0.023	22.807	0.052	0.052	0.000	0.000	0.000	0.000
279	A	321	ILE	0	-0.029	-0.023	26.439	0.144	0.144	0.000	0.000	0.000	0.000
280	A	322	THR	0	-0.072	-0.031	28.941	-0.109	-0.109	0.000	0.000	0.000	0.000
281	A	323	ILE	0	0.014	0.013	31.077	-0.015	-0.015	0.000	0.000	0.000	0.000
282	A	324	VAL	0	-0.037	-0.004	32.237	0.051	0.051	0.000	0.000	0.000	0.000
283	A	325	THR	0	0.053	0.015	35.325	-0.207	-0.207	0.000	0.000	0.000	0.000
284	A	326	ASP	-1	-0.843	-0.938	38.134	7.665	7.665	0.000	0.000	0.000	0.000
285	A	327	GLU	-1	-0.960	-0.961	38.922	7.774	7.774	0.000	0.000	0.000	0.000
286	A	328	ASN	0	-0.087	-0.065	33.902	-0.029	-0.029	0.000	0.000	0.000	0.000
287	A	329	VAL	0	0.051	0.028	34.641	0.374	0.374	0.000	0.000	0.000	0.000
288	A	330	ASP	-1	-0.870	-0.938	34.234	8.781	8.781	0.000	0.000	0.000	0.000
289	A	331	TYR	0	-0.130	-0.070	30.648	0.270	0.270	0.000	0.000	0.000	0.000
290	A	332	TYR	0	-0.043	-0.018	28.521	0.518	0.518	0.000	0.000	0.000	0.000
291	A	333	TYR	0	-0.077	-0.049	28.683	0.570	0.570	0.000	0.000	0.000	0.000

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Graph

Overview

Highlights

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:43:GLU)