FMO DATABASE

FMODB ID: Q12VY

Calculation Name: 3PNT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3PNT

Chain ID: A

ChEMBL ID:

UniProt ID: D7S065

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	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	250
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3353318.951303
FMO2-HF: Nuclear repulsion	3254047.576286
FMO2-HF: Total energy	-99271.375018
FMO2-MP2: Total energy	-99563.089853

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:196:GLU)

Summations of interaction energy for fragment #1(A:196: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.
-132.722	-126.914	23.734	-13.52	-16.02	0.142

Interaction energy analysis for fragmet #1(A:196:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.804 / q_NPA : -0.909

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	198	ASP	-1	-0.886	-0.939	3.526	24.655	26.923	0.058	-1.036	-1.290	0.005
4	A	199	LEU	0	-0.003	-0.011	1.996	-6.283	-5.544	3.329	-1.474	-2.594	-0.001
5	A	200	PHE	0	0.013	0.006	3.817	-3.137	-2.677	0.002	-0.133	-0.328	0.000
6	A	201	GLU	-1	-0.797	-0.889	6.307	20.366	20.366	0.000	0.000	0.000	0.000
7	A	202	LYS	1	0.937	0.969	6.804	-28.196	-28.196	0.000	0.000	0.000	0.000
8	A	203	LYS	1	0.817	0.903	7.740	-24.823	-24.823	0.000	0.000	0.000	0.000
9	A	204	PHE	0	0.036	0.012	9.592	-1.783	-1.783	0.000	0.000	0.000	0.000
10	A	205	LYS	1	0.834	0.898	11.415	-22.314	-22.314	0.000	0.000	0.000	0.000
11	A	206	GLU	-1	-0.909	-0.926	11.629	19.718	19.718	0.000	0.000	0.000	0.000
12	A	207	ILE	0	-0.039	-0.023	13.575	-0.933	-0.933	0.000	0.000	0.000	0.000
13	A	208	LYS	1	0.863	0.953	15.898	-14.911	-14.911	0.000	0.000	0.000	0.000
14	A	209	ASP	-1	-0.779	-0.855	17.627	13.929	13.929	0.000	0.000	0.000	0.000
15	A	210	LYS	1	0.911	0.926	21.222	-12.209	-12.209	0.000	0.000	0.000	0.000
16	A	211	TRP	0	-0.015	-0.001	22.193	-0.446	-0.446	0.000	0.000	0.000	0.000
17	A	212	VAL	0	-0.028	0.013	19.523	-0.217	-0.217	0.000	0.000	0.000	0.000
18	A	213	THR	0	0.029	-0.020	22.337	0.164	0.164	0.000	0.000	0.000	0.000
19	A	214	ASP	-1	-0.846	-0.935	21.326	13.382	13.382	0.000	0.000	0.000	0.000
20	A	215	LYS	1	0.939	0.967	21.093	-11.497	-11.497	0.000	0.000	0.000	0.000
21	A	216	GLN	0	0.055	0.043	21.402	0.316	0.316	0.000	0.000	0.000	0.000
22	A	217	ALA	0	-0.004	-0.010	17.625	0.790	0.790	0.000	0.000	0.000	0.000
23	A	218	ASP	-1	-0.884	-0.938	16.589	15.905	15.905	0.000	0.000	0.000	0.000
24	A	219	GLU	-1	-0.833	-0.908	17.061	14.121	14.121	0.000	0.000	0.000	0.000
25	A	220	PHE	0	-0.044	0.006	12.468	0.968	0.968	0.000	0.000	0.000	0.000
26	A	221	ILE	0	-0.015	-0.014	12.006	1.721	1.721	0.000	0.000	0.000	0.000
27	A	222	GLU	-1	-0.873	-0.908	12.301	17.101	17.101	0.000	0.000	0.000	0.000
28	A	223	THR	0	-0.038	-0.037	13.398	1.049	1.049	0.000	0.000	0.000	0.000
29	A	224	ALA	0	0.014	0.022	10.108	0.446	0.446	0.000	0.000	0.000	0.000
30	A	225	ASP	-1	-0.765	-0.856	8.372	32.718	32.718	0.000	0.000	0.000	0.000
31	A	226	LYS	1	0.854	0.927	10.594	-15.574	-15.574	0.000	0.000	0.000	0.000
32	A	227	TYR	0	-0.014	-0.016	13.080	-0.277	-0.277	0.000	0.000	0.000	0.000
33	A	228	ALA	0	0.002	0.000	8.349	0.157	0.157	0.000	0.000	0.000	0.000
34	A	229	ASP	-1	-0.832	-0.909	10.371	22.990	22.990	0.000	0.000	0.000	0.000
35	A	230	LYS	1	0.842	0.927	12.707	-17.124	-17.124	0.000	0.000	0.000	0.000
36	A	231	ALA	0	0.017	0.003	11.695	-0.987	-0.987	0.000	0.000	0.000	0.000
37	A	232	VAL	0	-0.039	-0.011	10.612	-0.186	-0.186	0.000	0.000	0.000	0.000
38	A	233	GLN	0	-0.040	-0.028	13.504	-1.971	-1.971	0.000	0.000	0.000	0.000
39	A	234	MET	0	-0.045	-0.003	16.778	-1.063	-1.063	0.000	0.000	0.000	0.000
40	A	235	SER	0	-0.093	-0.047	16.271	-1.063	-1.063	0.000	0.000	0.000	0.000
41	A	236	ALA	0	-0.048	-0.016	14.780	-0.188	-0.188	0.000	0.000	0.000	0.000
42	A	237	VAL	0	-0.043	-0.031	9.055	0.677	0.677	0.000	0.000	0.000	0.000
43	A	238	ALA	0	0.020	0.012	10.587	-1.509	-1.509	0.000	0.000	0.000	0.000
44	A	239	SER	0	-0.019	-0.022	6.963	2.958	2.958	0.000	0.000	0.000	0.000
45	A	240	ARG	1	0.876	0.896	7.101	-25.181	-25.181	0.000	0.000	0.000	0.000
46	A	241	ALA	0	0.019	0.011	2.611	-3.300	-0.849	1.761	-1.999	-2.214	0.026
47	A	242	GLU	-1	-0.910	-0.949	3.220	44.920	45.288	0.315	0.400	-1.082	0.002
48	A	243	TYR	0	0.050	0.036	5.612	-3.754	-3.759	-0.001	-0.001	0.007	0.000
49	A	244	TYR	0	-0.030	-0.049	3.185	-6.667	-5.451	0.076	-0.465	-0.827	0.004
50	A	245	ARG	1	0.880	0.916	1.693	-120.067	-121.782	18.195	-8.806	-7.674	0.106
51	A	246	MET	0	-0.030	0.026	5.069	-8.590	-8.564	-0.001	-0.006	-0.018	0.000
52	A	247	TYR	0	0.013	-0.023	8.156	-3.012	-3.012	0.000	0.000	0.000	0.000
53	A	248	VAL	0	-0.047	-0.022	4.984	-3.555	-3.555	0.000	0.000	0.000	0.000
54	A	249	SER	0	-0.078	-0.042	8.164	-3.597	-3.597	0.000	0.000	0.000	0.000
55	A	250	ARG	1	0.858	0.951	10.498	-24.208	-24.208	0.000	0.000	0.000	0.000
56	A	251	LYS	1	0.948	0.975	13.337	-21.753	-21.753	0.000	0.000	0.000	0.000
57	A	252	TYR	0	-0.036	-0.036	12.438	2.199	2.199	0.000	0.000	0.000	0.000
58	A	253	GLN	0	0.002	-0.010	13.784	-1.428	-1.428	0.000	0.000	0.000	0.000
59	A	254	TYR	0	0.068	0.034	14.293	1.561	1.561	0.000	0.000	0.000	0.000
60	A	255	LYS	1	0.887	0.926	15.654	-18.688	-18.688	0.000	0.000	0.000	0.000
61	A	256	LYS	1	0.926	0.944	18.622	-12.945	-12.945	0.000	0.000	0.000	0.000
62	A	257	GLU	-1	-0.786	-0.882	20.865	15.344	15.344	0.000	0.000	0.000	0.000
63	A	258	PHE	0	0.032	0.028	18.372	-0.448	-0.448	0.000	0.000	0.000	0.000
64	A	259	VAL	0	0.047	0.014	20.267	-0.511	-0.511	0.000	0.000	0.000	0.000
65	A	260	GLU	-1	-0.843	-0.902	22.549	11.044	11.044	0.000	0.000	0.000	0.000
66	A	261	LYS	1	0.955	0.970	23.902	-13.248	-13.248	0.000	0.000	0.000	0.000
67	A	262	LEU	0	-0.057	-0.011	21.024	-0.351	-0.351	0.000	0.000	0.000	0.000
68	A	263	LYS	1	0.834	0.885	24.689	-11.856	-11.856	0.000	0.000	0.000	0.000
69	A	264	GLN	0	-0.017	0.006	27.599	-0.375	-0.375	0.000	0.000	0.000	0.000
70	A	265	VAL	0	0.100	0.049	27.779	-0.350	-0.350	0.000	0.000	0.000	0.000
71	A	266	TYR	0	-0.021	-0.029	25.164	-0.435	-0.435	0.000	0.000	0.000	0.000
72	A	267	LYS	1	0.809	0.901	30.239	-10.914	-10.914	0.000	0.000	0.000	0.000
73	A	268	GLU	-1	-0.950	-0.961	32.371	9.578	9.578	0.000	0.000	0.000	0.000
74	A	269	SER	0	-0.012	-0.001	34.199	-0.373	-0.373	0.000	0.000	0.000	0.000
75	A	270	GLY	0	0.003	0.020	34.585	-0.232	-0.232	0.000	0.000	0.000	0.000
76	A	271	ALA	0	-0.039	-0.019	30.958	0.331	0.331	0.000	0.000	0.000	0.000
77	A	272	SER	0	-0.060	-0.049	31.309	-0.543	-0.543	0.000	0.000	0.000	0.000
78	A	273	HIS	0	-0.021	-0.027	29.450	0.204	0.204	0.000	0.000	0.000	0.000
79	A	274	VAL	0	0.029	0.032	31.390	-0.398	-0.398	0.000	0.000	0.000	0.000
80	A	275	THR	0	-0.020	-0.010	32.335	0.309	0.309	0.000	0.000	0.000	0.000
81	A	276	SER	0	0.039	0.011	34.893	-0.277	-0.277	0.000	0.000	0.000	0.000
82	A	277	LYS	1	0.866	0.902	37.345	-7.286	-7.286	0.000	0.000	0.000	0.000
83	A	278	LYS	1	0.942	0.962	35.423	-8.886	-8.886	0.000	0.000	0.000	0.000
84	A	279	ASP	-1	-0.826	-0.896	34.579	9.164	9.164	0.000	0.000	0.000	0.000
85	A	280	LEU	0	-0.009	0.015	36.936	0.064	0.064	0.000	0.000	0.000	0.000
86	A	281	MET	0	-0.004	-0.003	38.922	-0.081	-0.081	0.000	0.000	0.000	0.000
87	A	282	LEU	0	-0.016	-0.008	36.388	-0.035	-0.035	0.000	0.000	0.000	0.000
88	A	283	ALA	0	-0.025	-0.011	37.499	0.126	0.126	0.000	0.000	0.000	0.000
89	A	284	PHE	0	-0.035	-0.028	38.802	-0.051	-0.051	0.000	0.000	0.000	0.000
90	A	285	ASP	-1	-0.803	-0.894	42.545	7.090	7.090	0.000	0.000	0.000	0.000
91	A	286	ASP	-1	-0.799	-0.852	37.167	8.440	8.440	0.000	0.000	0.000	0.000
92	A	287	ALA	0	0.039	0.007	39.753	0.183	0.183	0.000	0.000	0.000	0.000
93	A	288	LYS	1	0.861	0.909	35.345	-8.632	-8.632	0.000	0.000	0.000	0.000
94	A	289	ARG	1	0.836	0.914	35.365	-8.712	-8.712	0.000	0.000	0.000	0.000
95	A	290	LYS	1	0.819	0.915	37.653	-8.015	-8.015	0.000	0.000	0.000	0.000
96	A	291	SER	0	-0.012	0.002	40.856	-0.069	-0.069	0.000	0.000	0.000	0.000
97	A	292	THR	0	-0.025	-0.017	36.857	0.039	0.039	0.000	0.000	0.000	0.000
98	A	293	ILE	0	0.006	0.018	35.751	0.098	0.098	0.000	0.000	0.000	0.000
99	A	294	GLY	0	0.023	-0.002	32.514	0.123	0.123	0.000	0.000	0.000	0.000
100	A	295	ARG	1	0.897	0.974	27.045	-11.503	-11.503	0.000	0.000	0.000	0.000
101	A	296	GLN	0	0.070	0.043	31.998	-0.061	-0.061	0.000	0.000	0.000	0.000
102	A	297	GLU	-1	-0.809	-0.889	31.538	9.740	9.740	0.000	0.000	0.000	0.000
103	A	298	ASN	0	-0.042	-0.035	27.848	0.590	0.590	0.000	0.000	0.000	0.000
104	A	299	GLY	0	-0.055	-0.013	28.096	0.392	0.392	0.000	0.000	0.000	0.000
105	A	300	LEU	0	-0.006	-0.014	29.827	-0.059	-0.059	0.000	0.000	0.000	0.000
106	A	301	PHE	0	-0.014	-0.001	21.621	-0.049	-0.049	0.000	0.000	0.000	0.000
107	A	302	VAL	0	-0.068	-0.023	26.668	-0.454	-0.454	0.000	0.000	0.000	0.000
108	A	303	THR	0	0.073	0.034	25.596	0.457	0.457	0.000	0.000	0.000	0.000
109	A	304	SER	0	-0.019	-0.052	27.573	-0.637	-0.637	0.000	0.000	0.000	0.000
110	A	305	PHE	0	-0.030	-0.043	29.851	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	306	ALA	0	0.016	0.007	31.579	-0.138	-0.138	0.000	0.000	0.000	0.000
112	A	307	GLU	-1	-0.766	-0.818	25.412	12.356	12.356	0.000	0.000	0.000	0.000
113	A	308	ASP	-1	-0.696	-0.824	29.846	10.175	10.175	0.000	0.000	0.000	0.000
114	A	309	MET	0	-0.064	-0.008	31.639	-0.172	-0.172	0.000	0.000	0.000	0.000
115	A	310	ALA	0	0.000	-0.005	31.713	-0.186	-0.186	0.000	0.000	0.000	0.000
116	A	311	LEU	0	-0.016	0.006	27.462	-0.118	-0.118	0.000	0.000	0.000	0.000
117	A	312	LEU	0	0.009	-0.008	31.382	-0.071	-0.071	0.000	0.000	0.000	0.000
118	A	313	PHE	0	-0.034	-0.014	34.280	-0.289	-0.289	0.000	0.000	0.000	0.000
119	A	314	THR	0	-0.032	-0.010	36.207	0.293	0.293	0.000	0.000	0.000	0.000
120	A	315	ASP	-1	-0.861	-0.939	37.213	8.412	8.412	0.000	0.000	0.000	0.000
121	A	316	GLN	0	-0.092	-0.045	39.627	-0.194	-0.194	0.000	0.000	0.000	0.000
122	A	317	GLY	0	0.016	0.011	41.735	-0.202	-0.202	0.000	0.000	0.000	0.000
123	A	318	LYS	1	0.855	0.922	42.604	-6.974	-6.974	0.000	0.000	0.000	0.000
124	A	319	LEU	0	0.004	0.010	38.288	0.220	0.220	0.000	0.000	0.000	0.000
125	A	320	LYS	1	0.844	0.923	33.350	-9.515	-9.515	0.000	0.000	0.000	0.000
126	A	321	SER	0	0.002	-0.003	38.298	-0.122	-0.122	0.000	0.000	0.000	0.000
127	A	322	ALA	0	0.025	0.007	37.115	0.228	0.228	0.000	0.000	0.000	0.000
128	A	323	ASP	-1	-0.829	-0.927	35.734	8.801	8.801	0.000	0.000	0.000	0.000
129	A	324	GLN	0	-0.009	-0.003	33.710	0.353	0.353	0.000	0.000	0.000	0.000
130	A	325	ILE	0	0.027	0.013	32.353	0.379	0.379	0.000	0.000	0.000	0.000
131	A	326	GLU	-1	-0.811	-0.905	31.560	9.164	9.164	0.000	0.000	0.000	0.000
132	A	327	ASN	0	-0.019	-0.013	28.690	0.622	0.622	0.000	0.000	0.000	0.000
133	A	328	ILE	0	-0.049	-0.014	27.859	0.449	0.449	0.000	0.000	0.000	0.000
134	A	329	LYS	1	0.744	0.836	26.935	-10.549	-10.549	0.000	0.000	0.000	0.000
135	A	330	GLY	0	-0.008	0.015	25.318	0.352	0.352	0.000	0.000	0.000	0.000
136	A	331	VAL	0	-0.107	-0.049	26.121	0.197	0.197	0.000	0.000	0.000	0.000
137	A	332	ASP	-1	-0.911	-0.964	28.896	10.276	10.276	0.000	0.000	0.000	0.000
138	A	333	SER	0	-0.047	-0.023	31.444	-0.273	-0.273	0.000	0.000	0.000	0.000
139	A	334	GLY	0	0.022	0.003	34.258	-0.133	-0.133	0.000	0.000	0.000	0.000
140	A	335	LYS	1	0.825	0.928	31.749	-10.074	-10.074	0.000	0.000	0.000	0.000
141	A	336	TYR	0	-0.029	-0.044	31.972	0.078	0.078	0.000	0.000	0.000	0.000
142	A	337	SER	0	-0.043	-0.024	37.643	-0.251	-0.251	0.000	0.000	0.000	0.000
143	A	338	ASP	-1	-0.862	-0.910	40.739	7.486	7.486	0.000	0.000	0.000	0.000
144	A	339	GLY	0	-0.027	-0.020	41.321	-0.206	-0.206	0.000	0.000	0.000	0.000
145	A	340	VAL	0	0.049	0.032	36.083	0.152	0.152	0.000	0.000	0.000	0.000
146	A	341	TYR	0	-0.029	-0.022	38.219	-0.195	-0.195	0.000	0.000	0.000	0.000
147	A	342	GLN	0	0.036	0.013	35.049	0.016	0.016	0.000	0.000	0.000	0.000
148	A	343	TYR	0	-0.009	-0.004	34.243	-0.387	-0.387	0.000	0.000	0.000	0.000
149	A	344	GLU	-1	-0.793	-0.903	35.430	8.356	8.356	0.000	0.000	0.000	0.000
150	A	345	TYR	0	-0.010	-0.019	33.273	-0.263	-0.263	0.000	0.000	0.000	0.000
151	A	346	ASP	-1	-0.688	-0.848	36.344	8.109	8.109	0.000	0.000	0.000	0.000
152	A	347	SER	0	0.010	-0.011	37.004	0.201	0.201	0.000	0.000	0.000	0.000
153	A	348	GLU	-1	-0.959	-0.994	37.751	7.553	7.553	0.000	0.000	0.000	0.000
154	A	349	LEU	0	0.014	0.007	37.552	0.128	0.128	0.000	0.000	0.000	0.000
155	A	350	THR	0	-0.035	-0.021	32.689	0.256	0.256	0.000	0.000	0.000	0.000
156	A	351	LYS	1	0.867	0.933	34.429	-8.358	-8.358	0.000	0.000	0.000	0.000
157	A	352	ASN	0	-0.041	-0.028	36.303	0.121	0.121	0.000	0.000	0.000	0.000
158	A	353	ILE	0	0.008	0.005	32.708	0.000	0.000	0.000	0.000	0.000	0.000
159	A	354	ASP	-1	-0.788	-0.893	30.763	10.838	10.838	0.000	0.000	0.000	0.000
160	A	355	LYS	1	0.847	0.923	33.209	-7.997	-7.997	0.000	0.000	0.000	0.000
161	A	356	LEU	0	-0.027	0.002	35.418	-0.140	-0.140	0.000	0.000	0.000	0.000
162	A	357	GLY	0	-0.014	0.004	31.205	0.087	0.087	0.000	0.000	0.000	0.000
163	A	358	TYR	0	-0.010	-0.025	30.318	0.198	0.198	0.000	0.000	0.000	0.000
164	A	359	ILE	0	-0.014	0.004	26.502	0.096	0.096	0.000	0.000	0.000	0.000
165	A	360	ARG	1	0.833	0.917	24.393	-11.206	-11.206	0.000	0.000	0.000	0.000
166	A	361	THR	0	0.020	0.008	19.617	-0.115	-0.115	0.000	0.000	0.000	0.000
167	A	362	ALA	0	0.019	0.014	19.406	-0.123	-0.123	0.000	0.000	0.000	0.000
168	A	363	SER	0	-0.014	-0.039	17.004	1.557	1.557	0.000	0.000	0.000	0.000
169	A	364	GLY	0	0.010	0.005	15.650	-0.793	-0.793	0.000	0.000	0.000	0.000
170	A	365	ASP	-1	-0.869	-0.928	16.700	16.140	16.140	0.000	0.000	0.000	0.000
171	A	366	THR	0	-0.027	-0.007	19.585	-0.882	-0.882	0.000	0.000	0.000	0.000
172	A	367	PRO	0	0.017	-0.001	22.342	0.067	0.067	0.000	0.000	0.000	0.000
173	A	368	GLY	0	-0.053	-0.046	24.362	-0.408	-0.408	0.000	0.000	0.000	0.000
174	A	369	ALA	0	-0.009	0.014	19.307	-0.046	-0.046	0.000	0.000	0.000	0.000
175	A	370	ASN	0	-0.010	-0.007	19.830	0.095	0.095	0.000	0.000	0.000	0.000
176	A	371	SER	0	-0.019	-0.040	16.163	0.928	0.928	0.000	0.000	0.000	0.000
177	A	372	LEU	0	0.020	0.022	15.397	1.336	1.336	0.000	0.000	0.000	0.000
178	A	373	ASN	0	-0.038	-0.017	17.502	-0.224	-0.224	0.000	0.000	0.000	0.000
179	A	374	ILE	0	-0.001	0.012	12.389	1.481	1.481	0.000	0.000	0.000	0.000
180	A	375	PRO	0	-0.026	-0.003	9.941	-1.045	-1.045	0.000	0.000	0.000	0.000
181	A	376	GLY	0	0.046	0.002	13.020	0.175	0.175	0.000	0.000	0.000	0.000
182	A	377	CYS	0	-0.089	-0.031	14.973	-1.118	-1.118	0.000	0.000	0.000	0.000
183	A	378	GLN	0	0.006	-0.002	14.321	-1.835	-1.835	0.000	0.000	0.000	0.000
184	A	379	THR	0	0.044	0.034	18.475	0.441	0.441	0.000	0.000	0.000	0.000
185	A	380	TRP	0	-0.013	-0.006	16.432	-0.196	-0.196	0.000	0.000	0.000	0.000
186	A	381	SER	0	0.000	-0.013	19.233	-0.717	-0.717	0.000	0.000	0.000	0.000
187	A	382	GLY	0	0.053	0.027	20.847	-0.584	-0.584	0.000	0.000	0.000	0.000
188	A	383	LYS	1	0.837	0.879	19.379	-13.658	-13.658	0.000	0.000	0.000	0.000
189	A	384	HIS	0	-0.018	0.002	20.371	0.404	0.404	0.000	0.000	0.000	0.000
190	A	385	ILE	0	-0.001	0.015	16.487	-0.195	-0.195	0.000	0.000	0.000	0.000
191	A	386	GLU	-1	-0.790	-0.905	20.508	14.482	14.482	0.000	0.000	0.000	0.000
192	A	387	ASN	0	0.015	0.014	23.502	-0.767	-0.767	0.000	0.000	0.000	0.000
193	A	388	SER	0	-0.057	-0.021	20.144	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	389	GLU	-1	-0.796	-0.875	21.975	12.033	12.033	0.000	0.000	0.000	0.000
195	A	390	SER	0	-0.036	-0.033	21.618	0.703	0.703	0.000	0.000	0.000	0.000
196	A	391	GLU	-1	-0.877	-0.935	19.593	15.115	15.115	0.000	0.000	0.000	0.000
197	A	392	LEU	0	-0.030	-0.023	21.663	0.661	0.661	0.000	0.000	0.000	0.000
198	A	393	ILE	0	-0.022	0.006	23.004	-0.321	-0.321	0.000	0.000	0.000	0.000
199	A	394	PHE	0	0.055	0.024	26.455	-0.067	-0.067	0.000	0.000	0.000	0.000
200	A	395	PRO	0	0.023	0.017	30.141	0.136	0.136	0.000	0.000	0.000	0.000
201	A	396	SER	0	-0.005	-0.013	32.825	-0.017	-0.017	0.000	0.000	0.000	0.000
202	A	397	ILE	0	0.010	0.013	34.616	-0.199	-0.199	0.000	0.000	0.000	0.000
203	A	398	SER	0	-0.010	-0.018	38.178	-0.046	-0.046	0.000	0.000	0.000	0.000
204	A	399	VAL	0	-0.023	-0.014	40.847	-0.129	-0.129	0.000	0.000	0.000	0.000
205	A	400	LYS	1	0.905	0.925	43.260	-6.796	-6.796	0.000	0.000	0.000	0.000
206	A	401	ASP	-1	-0.844	-0.894	45.589	6.446	6.446	0.000	0.000	0.000	0.000
207	A	402	LEU	0	0.015	0.020	45.040	-0.173	-0.173	0.000	0.000	0.000	0.000
208	A	403	LYS	1	0.864	0.923	47.631	-6.227	-6.227	0.000	0.000	0.000	0.000
209	A	404	SER	0	0.038	0.000	44.870	-0.040	-0.040	0.000	0.000	0.000	0.000
210	A	405	LYS	1	0.986	0.973	46.620	-6.046	-6.046	0.000	0.000	0.000	0.000
211	A	406	ALA	0	-0.022	-0.008	49.371	-0.075	-0.075	0.000	0.000	0.000	0.000
212	A	407	VAL	0	0.015	0.019	44.330	-0.048	-0.048	0.000	0.000	0.000	0.000
213	A	408	LEU	0	0.020	0.005	43.680	0.021	0.021	0.000	0.000	0.000	0.000
214	A	409	ALA	0	-0.015	0.001	47.395	-0.036	-0.036	0.000	0.000	0.000	0.000
215	A	410	GLU	-1	-0.817	-0.888	49.533	6.125	6.125	0.000	0.000	0.000	0.000
216	A	411	ILE	0	-0.042	-0.022	43.714	-0.011	-0.011	0.000	0.000	0.000	0.000
217	A	412	ASP	-1	-0.834	-0.919	47.576	6.797	6.797	0.000	0.000	0.000	0.000
218	A	413	ALA	0	-0.047	-0.007	49.688	-0.089	-0.089	0.000	0.000	0.000	0.000
219	A	414	LYS	1	0.789	0.876	50.501	-6.195	-6.195	0.000	0.000	0.000	0.000
220	A	415	GLY	0	0.017	0.029	47.300	0.030	0.030	0.000	0.000	0.000	0.000
221	A	416	TYR	0	-0.067	-0.054	44.793	0.228	0.228	0.000	0.000	0.000	0.000
222	A	417	PHE	0	0.072	0.038	44.796	-0.170	-0.170	0.000	0.000	0.000	0.000
223	A	418	GLU	-1	-0.841	-0.919	44.516	7.129	7.129	0.000	0.000	0.000	0.000
224	A	419	ILE	0	-0.013	0.010	43.304	-0.163	-0.163	0.000	0.000	0.000	0.000
225	A	420	ILE	0	0.021	-0.002	44.365	0.135	0.135	0.000	0.000	0.000	0.000
226	A	421	ASP	-1	-0.811	-0.908	44.468	6.918	6.918	0.000	0.000	0.000	0.000
227	A	422	PRO	0	0.004	0.014	40.797	-0.094	-0.094	0.000	0.000	0.000	0.000
228	A	423	THR	0	-0.015	-0.003	42.213	0.027	0.027	0.000	0.000	0.000	0.000
229	A	424	ILE	0	-0.002	0.007	36.242	0.081	0.081	0.000	0.000	0.000	0.000
230	A	425	ILE	0	-0.056	-0.024	35.543	-0.220	-0.220	0.000	0.000	0.000	0.000
231	A	426	ALA	0	0.023	0.015	34.603	0.291	0.291	0.000	0.000	0.000	0.000
232	A	427	PRO	0	0.016	-0.005	29.850	-0.024	-0.024	0.000	0.000	0.000	0.000
233	A	428	ASN	0	-0.023	-0.020	31.876	0.279	0.279	0.000	0.000	0.000	0.000
234	A	429	GLY	0	0.043	0.024	34.406	-0.220	-0.220	0.000	0.000	0.000	0.000
235	A	430	ASP	-1	-0.830	-0.892	36.622	7.820	7.820	0.000	0.000	0.000	0.000
236	A	431	HIS	0	-0.021	-0.003	38.696	0.036	0.036	0.000	0.000	0.000	0.000
237	A	432	LYS	1	0.827	0.887	40.103	-7.968	-7.968	0.000	0.000	0.000	0.000
238	A	433	LYS	1	0.870	0.940	41.352	-6.787	-6.787	0.000	0.000	0.000	0.000
239	A	434	VAL	0	0.004	-0.004	38.885	0.020	0.020	0.000	0.000	0.000	0.000
240	A	435	THR	0	-0.021	-0.011	42.069	0.007	0.007	0.000	0.000	0.000	0.000
241	A	436	GLY	0	0.055	0.036	41.929	0.236	0.236	0.000	0.000	0.000	0.000
242	A	437	ARG	1	0.837	0.903	41.839	-7.053	-7.053	0.000	0.000	0.000	0.000
243	A	438	PHE	0	0.034	0.012	36.224	0.211	0.211	0.000	0.000	0.000	0.000
244	A	439	LYS	1	0.818	0.918	40.281	-7.427	-7.427	0.000	0.000	0.000	0.000
245	A	440	ILE	0	-0.022	-0.010	39.878	0.249	0.249	0.000	0.000	0.000	0.000
246	A	441	LYS	1	0.853	0.900	39.383	-8.333	-8.333	0.000	0.000	0.000	0.000
247	A	442	LYS	1	0.835	0.915	41.038	-6.760	-6.760	0.000	0.000	0.000	0.000
248	A	443	MET	0	-0.026	-0.001	35.946	-0.063	-0.063	0.000	0.000	0.000	0.000
249	A	444	GLN	0	-0.016	-0.011	41.188	-0.005	-0.005	0.000	0.000	0.000	0.000
250	A	445	ASP	-1	-0.838	-0.901	43.000	7.170	7.170	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:196:GLU)