FMO DATABASE

FMODB ID: 85YRY

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	OptAll
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	-3950563.313535
FMO2-HF: Nuclear repulsion	3838879.302808
FMO2-HF: Total energy	-111684.010726
FMO2-MP2: Total energy	-112011.496534

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.
123.569	113.288	57.398	-23.558	-23.563	0.224

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 : -0.728 / q_NPA : -0.821

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	0.006	-0.005	1.588	-24.544	-32.514	23.723	-9.439	-6.315	0.062
4	A	46	MET	0	-0.030	-0.019	5.931	-2.974	-2.974	0.000	0.000	0.000	0.000
5	A	47	MET	0	-0.022	0.021	9.743	-0.012	-0.012	0.000	0.000	0.000	0.000
6	A	48	ILE	0	-0.033	-0.025	12.881	-0.771	-0.771	0.000	0.000	0.000	0.000
7	A	49	THR	0	0.060	0.004	16.157	-0.243	-0.243	0.000	0.000	0.000	0.000
8	A	50	PHE	0	0.038	0.022	19.732	-0.086	-0.086	0.000	0.000	0.000	0.000
9	A	51	GLN	0	0.043	0.016	23.414	0.095	0.095	0.000	0.000	0.000	0.000
10	A	52	SER	0	-0.033	-0.007	20.645	-0.209	-0.209	0.000	0.000	0.000	0.000
11	A	53	GLY	0	-0.009	-0.002	21.797	0.498	0.498	0.000	0.000	0.000	0.000
12	A	54	MET	0	-0.020	0.004	24.298	-0.215	-0.215	0.000	0.000	0.000	0.000
13	A	55	ASP	-1	-0.826	-0.921	24.220	10.961	10.961	0.000	0.000	0.000	0.000
14	A	56	TYR	0	-0.033	-0.037	23.475	0.488	0.488	0.000	0.000	0.000	0.000
15	A	57	TRP	0	0.024	0.005	19.929	0.838	0.838	0.000	0.000	0.000	0.000
16	A	58	LYS	1	0.870	0.937	17.519	-14.521	-14.521	0.000	0.000	0.000	0.000
17	A	59	ARG	1	0.869	0.921	19.393	-11.268	-11.268	0.000	0.000	0.000	0.000
18	A	60	CYS	0	0.015	0.019	17.926	0.372	0.372	0.000	0.000	0.000	0.000
19	A	61	LEU	0	-0.004	-0.012	13.576	1.092	1.092	0.000	0.000	0.000	0.000
20	A	62	LYS	1	0.819	0.914	14.516	-16.024	-16.024	0.000	0.000	0.000	0.000
21	A	63	GLY	0	0.068	0.039	15.362	0.653	0.653	0.000	0.000	0.000	0.000
22	A	64	PHE	0	-0.019	-0.016	9.137	1.602	1.602	0.000	0.000	0.000	0.000
23	A	65	GLU	-1	-0.892	-0.965	10.524	19.589	19.589	0.000	0.000	0.000	0.000
24	A	66	ASP	-1	-0.799	-0.880	11.645	18.935	18.935	0.000	0.000	0.000	0.000
25	A	67	ALA	0	0.015	0.009	10.086	0.548	0.548	0.000	0.000	0.000	0.000
26	A	68	ALA	0	-0.004	-0.003	7.393	2.854	2.854	0.000	0.000	0.000	0.000
27	A	69	GLN	0	-0.045	-0.023	8.128	1.682	1.682	0.000	0.000	0.000	0.000
28	A	70	ALA	0	-0.047	-0.024	10.728	0.217	0.217	0.000	0.000	0.000	0.000
29	A	71	LEU	0	-0.032	-0.009	5.965	-0.749	-0.749	0.000	0.000	0.000	0.000
30	A	72	ASN	0	-0.111	-0.049	6.072	2.922	2.922	0.000	0.000	0.000	0.000
31	A	73	VAL	0	-0.030	0.003	2.530	2.448	4.050	1.892	-0.997	-2.498	0.011
32	A	74	THR	0	-0.022	-0.010	3.296	-7.582	-6.732	0.003	-0.277	-0.576	0.001
33	A	75	VAL	0	0.010	-0.004	5.277	2.896	2.896	0.000	0.000	0.000	0.000
34	A	76	GLU	-1	-0.839	-0.905	8.000	20.202	20.202	0.000	0.000	0.000	0.000
35	A	77	TYR	0	-0.001	0.005	10.657	0.415	0.415	0.000	0.000	0.000	0.000
36	A	78	ARG	1	0.794	0.875	12.104	-18.557	-18.557	0.000	0.000	0.000	0.000
37	A	79	GLY	0	0.086	0.040	16.538	0.297	0.297	0.000	0.000	0.000	0.000
38	A	80	ALA	0	-0.035	0.008	19.620	-0.212	-0.212	0.000	0.000	0.000	0.000
39	A	81	ALA	0	-0.003	-0.013	23.231	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	82	GLN	0	-0.064	-0.034	25.400	-0.529	-0.529	0.000	0.000	0.000	0.000
41	A	83	TYR	0	-0.021	-0.024	26.827	0.488	0.488	0.000	0.000	0.000	0.000
42	A	84	ASP	-1	-0.829	-0.922	27.765	9.952	9.952	0.000	0.000	0.000	0.000
43	A	85	ILE	0	0.060	0.035	26.605	0.462	0.462	0.000	0.000	0.000	0.000
44	A	86	GLN	0	0.009	0.011	25.713	0.697	0.697	0.000	0.000	0.000	0.000
45	A	87	GLU	-1	-0.821	-0.902	23.875	11.842	11.842	0.000	0.000	0.000	0.000
46	A	88	GLN	0	0.018	-0.006	21.037	0.278	0.278	0.000	0.000	0.000	0.000
47	A	89	ILE	0	0.017	0.016	20.934	0.771	0.771	0.000	0.000	0.000	0.000
48	A	90	THR	0	-0.060	-0.040	20.876	0.489	0.489	0.000	0.000	0.000	0.000
49	A	91	VAL	0	-0.029	-0.019	17.366	0.541	0.541	0.000	0.000	0.000	0.000
50	A	92	LEU	0	0.024	0.021	15.629	1.017	1.017	0.000	0.000	0.000	0.000
51	A	93	GLU	-1	-0.778	-0.878	16.276	15.034	15.034	0.000	0.000	0.000	0.000
52	A	94	GLN	0	-0.084	-0.043	16.098	0.792	0.792	0.000	0.000	0.000	0.000
53	A	95	ALA	0	-0.019	-0.015	12.585	0.810	0.810	0.000	0.000	0.000	0.000
54	A	96	ILE	0	0.031	0.008	11.724	1.648	1.648	0.000	0.000	0.000	0.000
55	A	97	ALA	0	-0.055	-0.022	12.886	0.868	0.868	0.000	0.000	0.000	0.000
56	A	98	LYS	1	0.761	0.872	8.779	-22.165	-22.165	0.000	0.000	0.000	0.000
57	A	99	ASN	0	-0.060	-0.029	8.112	-0.088	-0.088	0.000	0.000	0.000	0.000
58	A	100	PRO	0	-0.018	0.005	5.800	2.692	2.692	0.000	0.000	0.000	0.000
59	A	101	ALA	0	0.009	0.001	2.220	-0.603	-0.499	1.658	-0.622	-1.140	-0.002
60	A	102	GLY	0	0.044	0.013	4.302	0.585	0.750	-0.001	-0.040	-0.125	0.000
61	A	103	ILE	0	-0.049	-0.020	7.647	-0.507	-0.507	0.000	0.000	0.000	0.000
62	A	104	ALA	0	0.043	0.026	10.910	-0.277	-0.277	0.000	0.000	0.000	0.000
63	A	105	ILE	0	-0.031	-0.031	13.174	-0.338	-0.338	0.000	0.000	0.000	0.000
64	A	106	SER	0	-0.014	0.007	16.710	-0.330	-0.330	0.000	0.000	0.000	0.000
65	A	107	ALA	0	-0.010	-0.015	20.156	-0.118	-0.118	0.000	0.000	0.000	0.000
66	A	108	ILE	0	-0.043	-0.028	22.441	-0.347	-0.347	0.000	0.000	0.000	0.000
67	A	109	ASP	-1	-0.829	-0.911	25.522	9.910	9.910	0.000	0.000	0.000	0.000
68	A	110	PRO	0	-0.046	-0.016	26.071	0.449	0.449	0.000	0.000	0.000	0.000
69	A	111	VAL	0	-0.009	-0.014	27.475	0.142	0.142	0.000	0.000	0.000	0.000
70	A	112	GLU	-1	-0.931	-0.971	27.605	10.110	10.110	0.000	0.000	0.000	0.000
71	A	113	LEU	0	-0.023	-0.019	21.123	0.207	0.207	0.000	0.000	0.000	0.000
72	A	114	THR	0	0.002	-0.002	22.782	0.774	0.774	0.000	0.000	0.000	0.000
73	A	115	ASP	-1	-0.901	-0.941	22.822	11.996	11.996	0.000	0.000	0.000	0.000
74	A	116	THR	0	-0.040	-0.026	19.450	0.253	0.253	0.000	0.000	0.000	0.000
75	A	117	ILE	0	-0.003	-0.005	18.243	0.926	0.926	0.000	0.000	0.000	0.000
76	A	118	ASN	0	0.037	0.015	18.088	1.264	1.264	0.000	0.000	0.000	0.000
77	A	119	LYS	1	0.832	0.902	19.058	-13.391	-13.391	0.000	0.000	0.000	0.000
78	A	120	ALA	0	-0.010	-0.008	14.107	0.513	0.513	0.000	0.000	0.000	0.000
79	A	121	VAL	0	-0.012	0.003	14.613	1.275	1.275	0.000	0.000	0.000	0.000
80	A	122	ASP	-1	-0.922	-0.963	16.368	15.154	15.154	0.000	0.000	0.000	0.000
81	A	123	ALA	0	-0.108	-0.050	14.919	-0.143	-0.143	0.000	0.000	0.000	0.000
82	A	124	GLY	0	-0.018	-0.007	13.634	0.949	0.949	0.000	0.000	0.000	0.000
83	A	125	ILE	0	-0.060	-0.021	9.284	2.407	2.407	0.000	0.000	0.000	0.000
84	A	126	PRO	0	-0.017	-0.010	7.754	-1.864	-1.864	0.000	0.000	0.000	0.000
85	A	127	ILE	0	0.003	-0.011	10.467	0.702	0.702	0.000	0.000	0.000	0.000
86	A	128	VAL	0	-0.036	-0.008	12.760	-0.712	-0.712	0.000	0.000	0.000	0.000
87	A	129	LEU	0	0.034	0.020	15.139	-0.052	-0.052	0.000	0.000	0.000	0.000
88	A	130	PHE	0	-0.002	-0.024	15.976	0.384	0.384	0.000	0.000	0.000	0.000
89	A	131	ASP	-1	-0.745	-0.833	18.751	12.311	12.311	0.000	0.000	0.000	0.000
90	A	132	SER	0	-0.051	-0.036	22.078	-0.807	-0.807	0.000	0.000	0.000	0.000
91	A	133	GLY	0	0.014	-0.009	22.032	0.689	0.689	0.000	0.000	0.000	0.000
92	A	134	ALA	0	0.038	0.022	22.953	-0.567	-0.567	0.000	0.000	0.000	0.000
93	A	135	PRO	0	-0.036	-0.012	24.127	0.471	0.471	0.000	0.000	0.000	0.000
94	A	136	ASP	-1	-0.941	-0.961	26.015	10.887	10.887	0.000	0.000	0.000	0.000
95	A	137	SER	0	-0.056	-0.033	21.986	0.247	0.247	0.000	0.000	0.000	0.000
96	A	138	HIS	0	-0.014	-0.021	20.329	0.060	0.060	0.000	0.000	0.000	0.000
97	A	139	ALA	0	-0.014	0.002	17.543	0.883	0.883	0.000	0.000	0.000	0.000
98	A	140	HIS	0	0.030	0.011	13.808	0.496	0.496	0.000	0.000	0.000	0.000
99	A	141	SER	0	-0.026	-0.033	15.917	0.033	0.033	0.000	0.000	0.000	0.000
100	A	142	PHE	0	-0.013	0.005	17.629	0.181	0.181	0.000	0.000	0.000	0.000
101	A	143	LEU	0	-0.008	-0.011	15.420	-0.292	-0.292	0.000	0.000	0.000	0.000
102	A	144	GLY	0	0.062	0.009	19.278	0.239	0.239	0.000	0.000	0.000	0.000
103	A	145	THR	0	0.002	-0.009	22.488	-0.022	-0.022	0.000	0.000	0.000	0.000
104	A	146	ASN	0	0.022	0.032	26.079	-0.290	-0.290	0.000	0.000	0.000	0.000
105	A	147	ASN	0	0.026	0.002	27.438	-0.493	-0.493	0.000	0.000	0.000	0.000
106	A	148	TYR	0	-0.001	0.005	30.879	-0.177	-0.177	0.000	0.000	0.000	0.000
107	A	149	ASN	0	0.003	-0.019	31.005	-0.470	-0.470	0.000	0.000	0.000	0.000
108	A	150	ALA	0	0.012	0.007	31.147	-0.198	-0.198	0.000	0.000	0.000	0.000
109	A	151	GLY	0	0.041	0.025	33.236	-0.191	-0.191	0.000	0.000	0.000	0.000
110	A	152	MET	0	0.016	0.016	35.305	-0.225	-0.225	0.000	0.000	0.000	0.000
111	A	153	ASN	0	-0.078	-0.049	33.797	0.021	0.021	0.000	0.000	0.000	0.000
112	A	154	ALA	0	0.026	0.018	37.000	-0.152	-0.152	0.000	0.000	0.000	0.000
113	A	155	ALA	0	-0.002	0.014	38.667	-0.202	-0.202	0.000	0.000	0.000	0.000
114	A	156	TYR	0	-0.090	-0.086	39.143	-0.095	-0.095	0.000	0.000	0.000	0.000
115	A	157	LYS	1	0.791	0.883	39.682	-7.759	-7.759	0.000	0.000	0.000	0.000
116	A	158	MET	0	0.001	0.000	41.747	-0.170	-0.170	0.000	0.000	0.000	0.000
117	A	159	ALA	0	0.020	0.007	44.252	-0.167	-0.167	0.000	0.000	0.000	0.000
118	A	160	GLU	-1	-0.888	-0.924	42.831	7.278	7.278	0.000	0.000	0.000	0.000
119	A	161	LEU	0	-0.045	-0.029	42.857	-0.101	-0.101	0.000	0.000	0.000	0.000
120	A	162	LEU	0	-0.022	-0.009	46.942	-0.104	-0.104	0.000	0.000	0.000	0.000
121	A	163	ASP	-1	-0.968	-0.974	50.119	6.013	6.013	0.000	0.000	0.000	0.000
122	A	164	GLY	0	-0.046	-0.016	49.824	-0.074	-0.074	0.000	0.000	0.000	0.000
123	A	165	GLU	-1	-1.016	-1.022	50.849	5.609	5.609	0.000	0.000	0.000	0.000
124	A	166	GLY	0	0.040	0.013	52.344	0.040	0.040	0.000	0.000	0.000	0.000
125	A	167	GLU	-1	-0.873	-0.924	52.087	5.767	5.767	0.000	0.000	0.000	0.000
126	A	168	VAL	0	0.000	-0.007	47.037	0.066	0.066	0.000	0.000	0.000	0.000
127	A	169	ALA	0	0.003	-0.001	46.974	-0.061	-0.061	0.000	0.000	0.000	0.000
128	A	170	VAL	0	-0.028	-0.009	40.819	0.143	0.143	0.000	0.000	0.000	0.000
129	A	171	ILE	0	0.000	0.009	40.568	-0.092	-0.092	0.000	0.000	0.000	0.000
130	A	172	THR	0	0.039	-0.012	37.314	0.258	0.258	0.000	0.000	0.000	0.000
131	A	173	LEU	0	-0.008	-0.005	33.848	-0.139	-0.139	0.000	0.000	0.000	0.000
132	A	174	PRO	0	0.006	-0.011	36.741	0.198	0.198	0.000	0.000	0.000	0.000
133	A	175	ASN	0	-0.047	-0.017	37.494	-0.072	-0.072	0.000	0.000	0.000	0.000
134	A	176	GLN	0	0.041	0.038	30.755	0.003	0.003	0.000	0.000	0.000	0.000
135	A	177	LEU	0	0.074	0.046	30.196	-0.048	-0.048	0.000	0.000	0.000	0.000
136	A	178	ASN	0	0.022	-0.001	27.619	-0.440	-0.440	0.000	0.000	0.000	0.000
137	A	179	HIS	0	0.095	0.045	30.940	-0.187	-0.187	0.000	0.000	0.000	0.000
138	A	180	GLN	0	-0.003	0.001	34.224	-0.075	-0.075	0.000	0.000	0.000	0.000
139	A	181	GLU	-1	-0.887	-0.943	32.114	9.123	9.123	0.000	0.000	0.000	0.000
140	A	182	ARG	1	0.772	0.887	28.697	-10.365	-10.365	0.000	0.000	0.000	0.000
141	A	183	THR	0	0.027	-0.002	35.363	-0.233	-0.233	0.000	0.000	0.000	0.000
142	A	184	THR	0	-0.065	-0.034	38.128	-0.272	-0.272	0.000	0.000	0.000	0.000
143	A	185	GLY	0	0.044	0.026	37.463	-0.158	-0.158	0.000	0.000	0.000	0.000
144	A	186	PHE	0	-0.027	-0.002	38.489	-0.142	-0.142	0.000	0.000	0.000	0.000
145	A	187	LYS	1	0.868	0.889	40.609	-7.154	-7.154	0.000	0.000	0.000	0.000
146	A	188	GLU	-1	-0.869	-0.913	40.986	7.626	7.626	0.000	0.000	0.000	0.000
147	A	189	THR	0	-0.016	-0.018	40.363	-0.061	-0.061	0.000	0.000	0.000	0.000
148	A	190	LEU	0	-0.008	-0.002	42.962	-0.130	-0.130	0.000	0.000	0.000	0.000
149	A	191	GLU	-1	-0.862	-0.911	46.044	6.729	6.729	0.000	0.000	0.000	0.000
150	A	192	ALA	0	-0.086	-0.024	45.500	-0.137	-0.137	0.000	0.000	0.000	0.000
151	A	193	GLU	-1	-0.904	-0.925	43.825	7.100	7.100	0.000	0.000	0.000	0.000
152	A	194	PHE	0	-0.042	-0.030	44.576	-0.075	-0.075	0.000	0.000	0.000	0.000
153	A	195	PRO	0	-0.001	-0.010	49.540	-0.063	-0.063	0.000	0.000	0.000	0.000
154	A	196	ALA	0	-0.034	-0.001	52.516	-0.110	-0.110	0.000	0.000	0.000	0.000
155	A	197	ILE	0	-0.020	0.017	48.103	-0.035	-0.035	0.000	0.000	0.000	0.000
156	A	198	GLU	-1	-0.949	-0.969	50.831	5.905	5.905	0.000	0.000	0.000	0.000
157	A	199	VAL	0	-0.033	-0.022	45.673	0.028	0.028	0.000	0.000	0.000	0.000
158	A	200	ILE	0	-0.018	0.005	48.843	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	201	ALA	0	0.001	0.001	49.072	-0.061	-0.061	0.000	0.000	0.000	0.000
160	A	202	VAL	0	-0.018	-0.018	42.933	0.148	0.148	0.000	0.000	0.000	0.000
161	A	203	GLU	-1	-0.902	-0.951	44.287	6.561	6.561	0.000	0.000	0.000	0.000
162	A	204	ASP	-1	-0.837	-0.896	41.180	7.769	7.769	0.000	0.000	0.000	0.000
163	A	205	GLY	0	0.082	0.030	40.676	-0.166	-0.166	0.000	0.000	0.000	0.000
164	A	206	ARG	1	0.723	0.825	39.433	-7.204	-7.204	0.000	0.000	0.000	0.000
165	A	207	GLY	0	0.033	0.038	35.814	0.134	0.134	0.000	0.000	0.000	0.000
166	A	208	ASP	-1	-0.862	-0.923	36.240	7.605	7.605	0.000	0.000	0.000	0.000
167	A	209	SER	0	0.021	-0.003	38.833	-0.105	-0.105	0.000	0.000	0.000	0.000
168	A	210	LEU	0	-0.080	-0.049	40.639	-0.234	-0.234	0.000	0.000	0.000	0.000
169	A	211	HIS	0	-0.111	-0.074	42.575	-0.268	-0.268	0.000	0.000	0.000	0.000
170	A	212	SER	0	0.045	0.016	40.962	-0.124	-0.124	0.000	0.000	0.000	0.000
171	A	213	ARG	1	0.846	0.936	43.543	-6.807	-6.807	0.000	0.000	0.000	0.000
172	A	214	ARG	1	0.890	0.945	46.006	-6.638	-6.638	0.000	0.000	0.000	0.000
173	A	215	VAL	0	0.002	0.007	45.427	-0.122	-0.122	0.000	0.000	0.000	0.000
174	A	216	ALA	0	0.031	0.014	46.006	-0.075	-0.075	0.000	0.000	0.000	0.000
175	A	217	HIS	0	-0.076	-0.039	47.955	-0.103	-0.103	0.000	0.000	0.000	0.000
176	A	218	GLN	0	-0.079	-0.048	51.094	-0.081	-0.081	0.000	0.000	0.000	0.000
177	A	219	LEU	0	-0.003	-0.013	47.717	-0.083	-0.083	0.000	0.000	0.000	0.000
178	A	220	LEU	0	-0.007	0.003	49.786	-0.040	-0.040	0.000	0.000	0.000	0.000
179	A	221	GLU	-1	-0.940	-0.956	53.316	5.516	5.516	0.000	0.000	0.000	0.000
180	A	222	ASP	-1	-0.924	-0.956	54.622	5.608	5.608	0.000	0.000	0.000	0.000
181	A	223	TYR	0	-0.052	-0.025	52.149	-0.089	-0.089	0.000	0.000	0.000	0.000
182	A	224	PRO	0	-0.020	-0.015	55.315	0.050	0.050	0.000	0.000	0.000	0.000
183	A	225	ASN	0	-0.100	-0.067	56.855	-0.082	-0.082	0.000	0.000	0.000	0.000
184	A	226	LEU	0	-0.034	-0.001	49.275	0.066	0.066	0.000	0.000	0.000	0.000
185	A	227	ALA	0	0.031	0.025	51.607	0.005	0.005	0.000	0.000	0.000	0.000
186	A	228	GLY	0	0.031	0.004	47.511	0.069	0.069	0.000	0.000	0.000	0.000
187	A	229	ILE	0	-0.033	-0.017	43.760	-0.015	-0.015	0.000	0.000	0.000	0.000
188	A	230	PHE	0	0.004	0.000	36.547	0.177	0.177	0.000	0.000	0.000	0.000
189	A	231	ALA	0	0.009	0.005	38.698	-0.107	-0.107	0.000	0.000	0.000	0.000
190	A	232	THR	0	-0.049	-0.012	35.101	0.113	0.113	0.000	0.000	0.000	0.000
191	A	233	GLU	-1	-0.792	-0.892	32.833	9.334	9.334	0.000	0.000	0.000	0.000
192	A	234	ALA	0	0.047	0.049	32.285	-0.279	-0.279	0.000	0.000	0.000	0.000
193	A	235	ASN	0	-0.055	-0.046	32.702	-0.342	-0.342	0.000	0.000	0.000	0.000
194	A	236	GLY	0	0.040	0.022	36.319	-0.278	-0.278	0.000	0.000	0.000	0.000
195	A	237	GLY	0	0.046	0.009	37.719	-0.242	-0.242	0.000	0.000	0.000	0.000
196	A	238	VAL	0	-0.008	-0.003	36.722	-0.222	-0.222	0.000	0.000	0.000	0.000
197	A	239	GLY	0	-0.021	-0.019	39.606	-0.204	-0.204	0.000	0.000	0.000	0.000
198	A	240	VAL	0	0.009	0.003	42.203	-0.216	-0.216	0.000	0.000	0.000	0.000
199	A	241	GLY	0	0.052	0.028	42.667	-0.169	-0.169	0.000	0.000	0.000	0.000
200	A	242	ASP	-1	-0.843	-0.908	43.543	6.710	6.710	0.000	0.000	0.000	0.000
201	A	243	ALA	0	-0.017	-0.014	45.368	-0.162	-0.162	0.000	0.000	0.000	0.000
202	A	244	VAL	0	0.058	0.036	47.292	-0.160	-0.160	0.000	0.000	0.000	0.000
203	A	245	ARG	1	0.776	0.888	44.502	-7.069	-7.069	0.000	0.000	0.000	0.000
204	A	246	LEU	0	-0.083	-0.037	48.647	-0.142	-0.142	0.000	0.000	0.000	0.000
205	A	247	GLU	-1	-0.871	-0.938	51.408	5.764	5.764	0.000	0.000	0.000	0.000
206	A	248	SER	0	-0.108	-0.060	52.871	-0.126	-0.126	0.000	0.000	0.000	0.000
207	A	249	ARG	1	0.799	0.896	52.447	-5.848	-5.848	0.000	0.000	0.000	0.000
208	A	250	ALA	0	0.031	0.030	48.714	0.075	0.075	0.000	0.000	0.000	0.000
209	A	251	GLY	0	-0.012	-0.015	49.242	-0.086	-0.086	0.000	0.000	0.000	0.000
210	A	252	GLU	-1	-0.923	-0.949	49.905	5.747	5.747	0.000	0.000	0.000	0.000
211	A	253	ILE	0	-0.012	0.001	47.912	0.037	0.037	0.000	0.000	0.000	0.000
212	A	254	GLN	0	0.007	0.024	46.050	0.262	0.262	0.000	0.000	0.000	0.000
213	A	255	ILE	0	-0.022	-0.013	41.730	0.035	0.035	0.000	0.000	0.000	0.000
214	A	256	ILE	0	-0.014	0.004	38.012	0.120	0.120	0.000	0.000	0.000	0.000
215	A	257	SER	0	0.033	0.004	36.167	-0.013	-0.013	0.000	0.000	0.000	0.000
216	A	258	PHE	0	-0.003	-0.022	30.472	0.135	0.135	0.000	0.000	0.000	0.000
217	A	259	ASP	-1	-0.813	-0.902	28.073	10.870	10.870	0.000	0.000	0.000	0.000
218	A	260	THR	0	0.024	0.002	28.331	-0.059	-0.059	0.000	0.000	0.000	0.000
219	A	261	ASP	-1	-0.910	-0.938	29.582	10.338	10.338	0.000	0.000	0.000	0.000
220	A	262	LYS	1	0.858	0.914	29.715	-10.075	-10.075	0.000	0.000	0.000	0.000
221	A	263	GLY	0	0.069	0.038	33.075	-0.141	-0.141	0.000	0.000	0.000	0.000
222	A	264	THR	0	0.004	-0.003	33.966	-0.321	-0.321	0.000	0.000	0.000	0.000
223	A	265	LEU	0	-0.045	-0.010	31.164	-0.103	-0.103	0.000	0.000	0.000	0.000
224	A	266	ASP	-1	-0.825	-0.894	35.678	8.225	8.225	0.000	0.000	0.000	0.000
225	A	267	LEU	0	-0.003	-0.002	38.539	-0.210	-0.210	0.000	0.000	0.000	0.000
226	A	268	VAL	0	-0.019	0.006	37.323	-0.150	-0.150	0.000	0.000	0.000	0.000
227	A	269	ASP	-1	-0.971	-0.980	39.092	7.518	7.518	0.000	0.000	0.000	0.000
228	A	270	GLU	-1	-0.935	-0.978	40.929	6.877	6.877	0.000	0.000	0.000	0.000
229	A	271	GLY	0	-0.028	-0.006	43.367	-0.191	-0.191	0.000	0.000	0.000	0.000
230	A	272	ILE	0	-0.108	-0.052	43.950	-0.169	-0.169	0.000	0.000	0.000	0.000
231	A	273	ILE	0	-0.043	-0.026	39.163	-0.041	-0.041	0.000	0.000	0.000	0.000
232	A	274	SER	0	0.026	0.003	41.565	0.108	0.108	0.000	0.000	0.000	0.000
233	A	275	ALA	0	-0.004	-0.005	38.310	0.073	0.073	0.000	0.000	0.000	0.000
234	A	276	THR	0	-0.034	-0.018	33.542	-0.082	-0.082	0.000	0.000	0.000	0.000
235	A	277	LEU	0	0.001	0.008	32.569	0.079	0.079	0.000	0.000	0.000	0.000
236	A	278	ALA	0	0.022	0.015	28.620	0.232	0.232	0.000	0.000	0.000	0.000
237	A	279	GLN	0	0.063	0.040	25.627	0.268	0.268	0.000	0.000	0.000	0.000
238	A	280	GLY	0	0.025	0.030	23.776	0.164	0.164	0.000	0.000	0.000	0.000
239	A	281	THR	0	0.006	-0.047	21.231	0.874	0.874	0.000	0.000	0.000	0.000
240	A	282	TRP	0	-0.036	-0.021	17.039	0.810	0.810	0.000	0.000	0.000	0.000
241	A	283	ASN	0	-0.022	-0.023	17.520	1.649	1.649	0.000	0.000	0.000	0.000
242	A	284	MET	0	-0.024	0.023	17.051	1.114	1.114	0.000	0.000	0.000	0.000
243	A	285	GLY	0	0.019	0.035	14.520	0.942	0.942	0.000	0.000	0.000	0.000
244	A	286	TYR	0	-0.010	-0.003	12.985	2.152	2.152	0.000	0.000	0.000	0.000
245	A	287	TRP	0	-0.021	-0.012	12.258	2.628	2.628	0.000	0.000	0.000	0.000
246	A	288	SER	0	0.036	0.013	12.638	1.132	1.132	0.000	0.000	0.000	0.000
247	A	289	LEU	0	-0.019	-0.001	6.269	1.909	1.909	0.000	0.000	0.000	0.000
248	A	290	THR	0	-0.025	-0.019	7.780	4.913	4.913	0.000	0.000	0.000	0.000
249	A	291	TYR	0	0.008	-0.004	8.942	2.351	2.351	0.000	0.000	0.000	0.000
250	A	292	LEU	0	-0.011	0.010	7.725	1.470	1.470	0.000	0.000	0.000	0.000
251	A	293	PHE	0	0.027	0.010	3.138	2.565	3.990	0.226	-0.565	-1.086	0.004
252	A	294	HIS	0	-0.071	-0.060	5.420	2.384	2.450	-0.001	0.001	-0.066	0.000
253	A	295	LEU	0	0.007	0.023	8.352	-0.493	-0.493	0.000	0.000	0.000	0.000
254	A	296	HIS	0	-0.014	-0.013	1.896	-24.340	-25.831	10.769	-4.073	-5.206	0.050
255	A	297	HIS	1	0.716	0.850	1.732	-118.340	-123.372	19.129	-7.546	-6.551	0.098
256	A	298	GLY	0	0.016	0.019	6.741	-3.593	-3.593	0.000	0.000	0.000	0.000
257	A	299	LEU	0	-0.093	-0.049	7.966	-2.234	-2.234	0.000	0.000	0.000	0.000
258	A	300	THR	0	-0.061	-0.050	11.387	-1.005	-1.005	0.000	0.000	0.000	0.000
259	A	301	GLU	-1	-0.937	-0.960	14.390	18.091	18.091	0.000	0.000	0.000	0.000
260	A	302	PRO	0	-0.027	-0.003	16.204	-0.624	-0.624	0.000	0.000	0.000	0.000
261	A	303	GLN	0	-0.012	0.003	18.570	-1.203	-1.203	0.000	0.000	0.000	0.000
262	A	304	ILE	0	-0.036	-0.016	21.198	0.403	0.403	0.000	0.000	0.000	0.000
263	A	305	LEU	0	0.032	0.025	22.902	-0.811	-0.811	0.000	0.000	0.000	0.000
264	A	306	GLN	0	-0.020	-0.029	25.796	-0.073	-0.073	0.000	0.000	0.000	0.000
265	A	307	THR	0	-0.016	-0.014	25.240	-0.347	-0.347	0.000	0.000	0.000	0.000
266	A	308	ARG	1	0.851	0.914	25.444	-11.322	-11.322	0.000	0.000	0.000	0.000
267	A	309	GLU	-1	-0.864	-0.913	20.762	15.547	15.547	0.000	0.000	0.000	0.000
268	A	310	GLU	-1	-0.930	-0.965	16.389	19.303	19.303	0.000	0.000	0.000	0.000
269	A	311	ALA	0	-0.016	-0.015	19.111	0.053	0.053	0.000	0.000	0.000	0.000
270	A	312	PRO	0	0.028	0.010	14.129	-0.529	-0.529	0.000	0.000	0.000	0.000
271	A	313	LEU	0	-0.003	0.014	12.092	1.138	1.138	0.000	0.000	0.000	0.000
272	A	314	PRO	0	-0.017	-0.007	16.307	-1.128	-1.128	0.000	0.000	0.000	0.000
273	A	315	LEU	0	0.043	0.035	18.577	0.517	0.517	0.000	0.000	0.000	0.000
274	A	316	TYR	0	-0.042	-0.039	20.778	-0.091	-0.091	0.000	0.000	0.000	0.000
275	A	317	VAL	0	-0.041	-0.013	18.107	0.063	0.063	0.000	0.000	0.000	0.000
276	A	318	ASP	-1	-0.793	-0.903	21.308	11.784	11.784	0.000	0.000	0.000	0.000
277	A	319	THR	0	-0.063	-0.030	19.959	0.176	0.176	0.000	0.000	0.000	0.000
278	A	320	GLY	0	0.000	0.009	22.649	0.105	0.105	0.000	0.000	0.000	0.000
279	A	321	ILE	0	-0.024	-0.015	26.247	0.210	0.210	0.000	0.000	0.000	0.000
280	A	322	THR	0	-0.053	-0.021	28.662	-0.045	-0.045	0.000	0.000	0.000	0.000
281	A	323	ILE	0	0.031	0.018	31.179	-0.009	-0.009	0.000	0.000	0.000	0.000
282	A	324	VAL	0	-0.062	-0.020	31.974	0.097	0.097	0.000	0.000	0.000	0.000
283	A	325	THR	0	0.044	-0.006	35.228	-0.069	-0.069	0.000	0.000	0.000	0.000
284	A	326	ASP	-1	-0.780	-0.894	38.011	7.593	7.593	0.000	0.000	0.000	0.000
285	A	327	GLU	-1	-1.033	-0.994	39.573	7.777	7.777	0.000	0.000	0.000	0.000
286	A	328	ASN	0	-0.063	-0.047	34.272	0.006	0.006	0.000	0.000	0.000	0.000
287	A	329	VAL	0	0.072	0.035	34.364	0.383	0.383	0.000	0.000	0.000	0.000
288	A	330	ASP	-1	-0.904	-0.951	33.790	8.731	8.731	0.000	0.000	0.000	0.000
289	A	331	TYR	0	-0.107	-0.061	30.358	0.291	0.291	0.000	0.000	0.000	0.000
290	A	332	TYR	0	-0.025	-0.005	28.708	0.486	0.486	0.000	0.000	0.000	0.000
291	A	333	TYR	0	-0.075	-0.045	28.228	0.542	0.542	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)