FMO DATABASE

FMODB ID: 2N4QR

Calculation Name: 5CTR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5CTR

Chain ID: A

ChEMBL ID:

UniProt ID: Q15020

Base Structure: X-ray

Registration Date: 2023-09-22

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	308
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4327213.596682
FMO2-HF: Nuclear repulsion	4198032.323244
FMO2-HF: Total energy	-129181.273438
FMO2-MP2: Total energy	-129554.182074

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:279:GLU)

Summations of interaction energy for fragment #1(A:279: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.
-32.005	-29	0.022	-1.07	-1.956	0.006

Interaction energy analysis for fragmet #1(A:279:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.917 / q_NPA : -0.968

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	281	VAL	0	0.103	0.037	3.610	0.593	2.539	0.007	-0.781	-1.171	0.004
4	A	282	ILE	0	0.066	0.046	4.842	0.883	1.062	-0.001	-0.008	-0.171	0.000
5	A	283	GLN	0	-0.018	0.002	5.227	-1.250	-1.250	0.000	0.000	0.000	0.000
6	A	284	ASN	0	0.074	0.024	3.281	-9.435	-8.626	0.017	-0.280	-0.545	0.002
7	A	285	TYR	0	-0.020	-0.014	5.277	-2.900	-2.829	-0.001	-0.001	-0.069	0.000
8	A	286	ASN	0	-0.007	-0.021	8.587	-2.706	-2.706	0.000	0.000	0.000	0.000
9	A	287	LYS	1	0.896	0.940	7.957	-30.123	-30.123	0.000	0.000	0.000	0.000
10	A	288	ALA	0	0.026	0.027	9.305	-1.486	-1.486	0.000	0.000	0.000	0.000
11	A	289	LEU	0	0.010	-0.006	10.816	-1.972	-1.972	0.000	0.000	0.000	0.000
12	A	290	GLN	0	-0.042	-0.003	13.007	-1.938	-1.938	0.000	0.000	0.000	0.000
13	A	291	GLN	0	-0.015	-0.023	11.429	-1.878	-1.878	0.000	0.000	0.000	0.000
14	A	292	LEU	0	0.006	0.015	15.154	-1.045	-1.045	0.000	0.000	0.000	0.000
15	A	293	GLU	-1	-0.929	-0.978	17.090	14.145	14.145	0.000	0.000	0.000	0.000
16	A	294	LYS	1	0.890	0.960	15.743	-20.052	-20.052	0.000	0.000	0.000	0.000
17	A	295	TYR	0	-0.006	-0.025	16.574	-0.039	-0.039	0.000	0.000	0.000	0.000
18	A	296	LYS	1	0.973	0.999	21.271	-13.919	-13.919	0.000	0.000	0.000	0.000
19	A	297	PRO	0	0.012	0.012	23.012	-0.466	-0.466	0.000	0.000	0.000	0.000
20	A	298	TYR	0	0.000	-0.003	24.199	-0.583	-0.583	0.000	0.000	0.000	0.000
21	A	299	GLU	-1	-0.795	-0.886	22.589	13.333	13.333	0.000	0.000	0.000	0.000
22	A	300	GLU	-1	-0.936	-0.961	25.902	10.218	10.218	0.000	0.000	0.000	0.000
23	A	301	ALA	0	-0.013	-0.013	28.723	-0.403	-0.403	0.000	0.000	0.000	0.000
24	A	302	LEU	0	-0.050	-0.009	26.220	-0.319	-0.319	0.000	0.000	0.000	0.000
25	A	303	LEU	0	-0.047	-0.028	29.087	-0.248	-0.248	0.000	0.000	0.000	0.000
26	A	304	GLN	0	-0.054	-0.031	31.636	-0.484	-0.484	0.000	0.000	0.000	0.000
27	A	305	ALA	0	-0.020	0.014	34.379	-0.305	-0.305	0.000	0.000	0.000	0.000
28	A	306	GLU	-1	-0.936	-0.971	36.222	7.843	7.843	0.000	0.000	0.000	0.000
29	A	307	ALA	0	0.008	-0.011	36.704	0.229	0.229	0.000	0.000	0.000	0.000
30	A	308	PRO	0	0.037	0.002	36.375	0.185	0.185	0.000	0.000	0.000	0.000
31	A	309	ARG	1	0.939	0.994	32.578	-9.175	-9.175	0.000	0.000	0.000	0.000
32	A	310	LEU	0	0.032	0.024	33.536	0.328	0.328	0.000	0.000	0.000	0.000
33	A	311	ALA	0	0.004	0.006	33.849	0.244	0.244	0.000	0.000	0.000	0.000
34	A	312	GLU	-1	-0.842	-0.940	31.725	9.422	9.422	0.000	0.000	0.000	0.000
35	A	313	TYR	0	-0.015	-0.009	27.792	0.699	0.699	0.000	0.000	0.000	0.000
36	A	314	GLN	0	-0.031	-0.019	29.290	0.385	0.385	0.000	0.000	0.000	0.000
37	A	315	ALA	0	0.047	0.038	30.060	0.266	0.266	0.000	0.000	0.000	0.000
38	A	316	TYR	0	-0.087	-0.069	22.355	0.658	0.658	0.000	0.000	0.000	0.000
39	A	317	ILE	0	-0.020	-0.031	25.285	0.614	0.614	0.000	0.000	0.000	0.000
40	A	318	ASP	-1	-0.900	-0.955	25.813	11.035	11.035	0.000	0.000	0.000	0.000
41	A	319	PHE	0	-0.078	-0.035	21.284	0.449	0.449	0.000	0.000	0.000	0.000
42	A	320	GLU	-1	-0.754	-0.892	19.800	17.167	17.167	0.000	0.000	0.000	0.000
43	A	321	MET	0	-0.079	-0.036	21.230	0.390	0.390	0.000	0.000	0.000	0.000
44	A	322	LYS	1	0.914	0.978	22.593	-12.697	-12.697	0.000	0.000	0.000	0.000
45	A	323	ILE	0	-0.069	-0.036	16.719	0.393	0.393	0.000	0.000	0.000	0.000
46	A	324	GLY	0	0.018	0.019	18.185	0.604	0.604	0.000	0.000	0.000	0.000
47	A	325	ASP	-1	-0.893	-0.955	13.764	23.588	23.588	0.000	0.000	0.000	0.000
48	A	326	PRO	0	0.032	0.002	15.686	-0.818	-0.818	0.000	0.000	0.000	0.000
49	A	327	ALA	0	0.003	0.008	14.544	-0.934	-0.934	0.000	0.000	0.000	0.000
50	A	328	ARG	1	0.850	0.907	15.404	-19.304	-19.304	0.000	0.000	0.000	0.000
51	A	329	ILE	0	0.023	0.023	18.080	-1.047	-1.047	0.000	0.000	0.000	0.000
52	A	330	GLN	0	-0.003	-0.012	19.934	-0.386	-0.386	0.000	0.000	0.000	0.000
53	A	331	LEU	0	-0.005	0.011	18.359	-0.669	-0.669	0.000	0.000	0.000	0.000
54	A	332	ILE	0	0.017	0.021	21.291	-0.612	-0.612	0.000	0.000	0.000	0.000
55	A	333	PHE	0	0.056	0.007	23.639	-0.755	-0.755	0.000	0.000	0.000	0.000
56	A	334	GLU	-1	-0.830	-0.881	23.977	11.462	11.462	0.000	0.000	0.000	0.000
57	A	335	ARG	1	0.814	0.908	22.444	-13.731	-13.731	0.000	0.000	0.000	0.000
58	A	336	ALA	0	0.016	0.016	26.614	-0.413	-0.413	0.000	0.000	0.000	0.000
59	A	337	LEU	0	-0.057	-0.048	29.053	-0.454	-0.454	0.000	0.000	0.000	0.000
60	A	338	VAL	0	-0.061	-0.012	28.249	-0.296	-0.296	0.000	0.000	0.000	0.000
61	A	339	GLU	-1	-0.920	-0.952	31.361	8.705	8.705	0.000	0.000	0.000	0.000
62	A	340	ASN	0	-0.070	-0.023	33.315	-0.567	-0.567	0.000	0.000	0.000	0.000
63	A	341	CYS	0	0.012	0.007	34.656	-0.050	-0.050	0.000	0.000	0.000	0.000
64	A	342	LEU	0	0.058	0.019	35.632	-0.074	-0.074	0.000	0.000	0.000	0.000
65	A	343	VAL	0	0.039	0.020	36.254	-0.226	-0.226	0.000	0.000	0.000	0.000
66	A	344	PRO	0	0.030	0.011	36.507	0.316	0.316	0.000	0.000	0.000	0.000
67	A	345	ASP	-1	-0.875	-0.942	37.019	8.436	8.436	0.000	0.000	0.000	0.000
68	A	346	LEU	0	-0.071	-0.031	30.614	0.295	0.295	0.000	0.000	0.000	0.000
69	A	347	TRP	0	0.020	-0.006	31.330	0.569	0.569	0.000	0.000	0.000	0.000
70	A	348	ILE	0	-0.010	0.003	32.847	0.283	0.283	0.000	0.000	0.000	0.000
71	A	349	ARG	1	0.892	0.960	29.426	-10.274	-10.274	0.000	0.000	0.000	0.000
72	A	350	TYR	0	-0.031	-0.030	25.004	0.503	0.503	0.000	0.000	0.000	0.000
73	A	351	SER	0	0.031	-0.010	28.535	0.382	0.382	0.000	0.000	0.000	0.000
74	A	352	GLN	0	-0.006	-0.008	30.531	-0.169	-0.169	0.000	0.000	0.000	0.000
75	A	353	TYR	0	0.004	-0.003	21.358	0.105	0.105	0.000	0.000	0.000	0.000
76	A	354	LEU	0	0.020	0.020	24.262	0.416	0.416	0.000	0.000	0.000	0.000
77	A	355	ASP	-1	-0.844	-0.920	26.654	10.628	10.628	0.000	0.000	0.000	0.000
78	A	356	ARG	1	0.802	0.901	28.414	-10.160	-10.160	0.000	0.000	0.000	0.000
79	A	357	GLN	0	-0.045	-0.016	22.894	0.225	0.225	0.000	0.000	0.000	0.000
80	A	358	LEU	0	0.001	0.003	20.439	0.158	0.158	0.000	0.000	0.000	0.000
81	A	359	LYS	1	0.904	0.960	23.217	-11.520	-11.520	0.000	0.000	0.000	0.000
82	A	360	VAL	0	0.056	0.030	21.685	-0.120	-0.120	0.000	0.000	0.000	0.000
83	A	361	LYS	1	0.970	0.996	25.082	-10.401	-10.401	0.000	0.000	0.000	0.000
84	A	362	ASP	-1	-0.866	-0.945	25.876	11.432	11.432	0.000	0.000	0.000	0.000
85	A	363	LEU	0	-0.043	-0.016	22.186	-0.196	-0.196	0.000	0.000	0.000	0.000
86	A	364	VAL	0	0.023	-0.015	26.090	-0.256	-0.256	0.000	0.000	0.000	0.000
87	A	365	LEU	0	-0.002	0.004	28.594	-0.401	-0.401	0.000	0.000	0.000	0.000
88	A	366	SER	0	-0.035	-0.003	28.426	-0.447	-0.447	0.000	0.000	0.000	0.000
89	A	367	VAL	0	0.024	0.004	27.479	-0.280	-0.280	0.000	0.000	0.000	0.000
90	A	368	HIS	0	-0.011	-0.013	30.447	-0.491	-0.491	0.000	0.000	0.000	0.000
91	A	369	ASN	0	0.001	0.010	33.753	-0.357	-0.357	0.000	0.000	0.000	0.000
92	A	370	ARG	1	0.843	0.884	27.363	-11.324	-11.324	0.000	0.000	0.000	0.000
93	A	371	ALA	0	0.052	0.042	34.262	-0.143	-0.143	0.000	0.000	0.000	0.000
94	A	372	ILE	0	-0.030	0.000	35.723	-0.221	-0.221	0.000	0.000	0.000	0.000
95	A	373	ARG	1	0.876	0.936	33.847	-9.224	-9.224	0.000	0.000	0.000	0.000
96	A	374	ASN	0	-0.058	-0.029	35.601	-0.169	-0.169	0.000	0.000	0.000	0.000
97	A	375	CYS	0	-0.044	-0.004	38.813	-0.104	-0.104	0.000	0.000	0.000	0.000
98	A	376	PRO	0	0.019	0.014	40.773	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	377	TRP	0	0.071	0.027	42.101	-0.097	-0.097	0.000	0.000	0.000	0.000
100	A	378	THR	0	0.012	0.013	41.693	-0.092	-0.092	0.000	0.000	0.000	0.000
101	A	379	VAL	0	0.068	0.040	42.796	0.189	0.189	0.000	0.000	0.000	0.000
102	A	380	ALA	0	0.031	0.025	40.317	0.148	0.148	0.000	0.000	0.000	0.000
103	A	381	LEU	0	-0.046	-0.017	36.467	0.208	0.208	0.000	0.000	0.000	0.000
104	A	382	TRP	0	0.028	0.007	38.625	0.225	0.225	0.000	0.000	0.000	0.000
105	A	383	SER	0	0.000	-0.003	41.061	0.130	0.130	0.000	0.000	0.000	0.000
106	A	384	ARG	1	0.906	0.923	35.629	-8.698	-8.698	0.000	0.000	0.000	0.000
107	A	385	TYR	0	0.059	0.031	35.428	0.200	0.200	0.000	0.000	0.000	0.000
108	A	386	LEU	0	0.025	-0.003	37.481	0.131	0.131	0.000	0.000	0.000	0.000
109	A	387	LEU	0	-0.029	0.023	36.187	0.077	0.077	0.000	0.000	0.000	0.000
110	A	388	ALA	0	-0.016	-0.011	33.348	0.121	0.121	0.000	0.000	0.000	0.000
111	A	389	MET	0	-0.044	-0.017	34.490	0.209	0.209	0.000	0.000	0.000	0.000
112	A	390	GLU	-1	-0.825	-0.906	36.555	7.908	7.908	0.000	0.000	0.000	0.000
113	A	391	ARG	1	0.878	0.932	33.191	-9.439	-9.439	0.000	0.000	0.000	0.000
114	A	392	HIS	0	-0.067	-0.020	28.754	0.193	0.193	0.000	0.000	0.000	0.000
115	A	393	GLY	0	-0.004	-0.005	33.554	0.101	0.101	0.000	0.000	0.000	0.000
116	A	394	VAL	0	-0.068	-0.025	35.518	-0.012	-0.012	0.000	0.000	0.000	0.000
117	A	395	ASP	-1	-0.834	-0.931	37.583	7.448	7.448	0.000	0.000	0.000	0.000
118	A	396	HIS	0	-0.008	-0.008	40.857	-0.110	-0.110	0.000	0.000	0.000	0.000
119	A	397	GLN	0	0.063	0.022	44.060	0.032	0.032	0.000	0.000	0.000	0.000
120	A	398	VAL	0	0.002	-0.011	39.177	-0.064	-0.064	0.000	0.000	0.000	0.000
121	A	399	ILE	0	0.009	-0.001	39.856	0.040	0.040	0.000	0.000	0.000	0.000
122	A	400	SER	0	-0.036	-0.001	42.413	-0.089	-0.089	0.000	0.000	0.000	0.000
123	A	401	VAL	0	0.015	0.003	43.804	-0.104	-0.104	0.000	0.000	0.000	0.000
124	A	402	THR	0	-0.020	-0.019	40.717	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	403	PHE	0	0.017	0.006	43.711	0.009	0.009	0.000	0.000	0.000	0.000
126	A	404	GLU	-1	-0.847	-0.936	46.124	6.269	6.269	0.000	0.000	0.000	0.000
127	A	405	LYS	1	0.851	0.931	44.915	-6.898	-6.898	0.000	0.000	0.000	0.000
128	A	406	ALA	0	0.035	0.021	45.134	-0.018	-0.018	0.000	0.000	0.000	0.000
129	A	407	LEU	0	-0.047	-0.012	46.664	-0.064	-0.064	0.000	0.000	0.000	0.000
130	A	408	ASN	0	-0.057	-0.019	49.540	-0.200	-0.200	0.000	0.000	0.000	0.000
131	A	409	ALA	0	-0.024	0.007	46.513	-0.009	-0.009	0.000	0.000	0.000	0.000
132	A	410	GLY	0	-0.015	-0.012	48.391	-0.140	-0.140	0.000	0.000	0.000	0.000
133	A	411	PHE	0	-0.053	-0.033	45.733	0.127	0.127	0.000	0.000	0.000	0.000
134	A	412	ILE	0	0.020	-0.007	49.297	-0.131	-0.131	0.000	0.000	0.000	0.000
135	A	413	GLN	0	-0.026	0.009	51.233	-0.196	-0.196	0.000	0.000	0.000	0.000
136	A	414	ALA	0	0.098	0.053	53.075	0.070	0.070	0.000	0.000	0.000	0.000
137	A	415	THR	0	0.029	-0.008	51.174	0.022	0.022	0.000	0.000	0.000	0.000
138	A	416	ASP	-1	-0.836	-0.924	48.915	6.773	6.773	0.000	0.000	0.000	0.000
139	A	417	TYR	0	0.031	0.004	49.552	0.098	0.098	0.000	0.000	0.000	0.000
140	A	418	VAL	0	0.012	0.002	52.033	0.014	0.014	0.000	0.000	0.000	0.000
141	A	419	GLU	-1	-0.960	-0.965	44.998	7.251	7.251	0.000	0.000	0.000	0.000
142	A	420	ILE	0	-0.020	-0.009	45.449	0.147	0.147	0.000	0.000	0.000	0.000
143	A	421	TRP	0	0.020	0.003	47.840	0.105	0.105	0.000	0.000	0.000	0.000
144	A	422	GLN	0	-0.038	-0.013	48.482	-0.097	-0.097	0.000	0.000	0.000	0.000
145	A	423	ALA	0	0.005	0.007	44.157	0.068	0.068	0.000	0.000	0.000	0.000
146	A	424	TYR	0	0.010	-0.001	45.591	0.156	0.156	0.000	0.000	0.000	0.000
147	A	425	LEU	0	0.014	0.004	47.274	0.002	0.002	0.000	0.000	0.000	0.000
148	A	426	ASP	-1	-0.947	-0.974	45.943	6.890	6.890	0.000	0.000	0.000	0.000
149	A	427	TYR	0	-0.016	-0.008	42.466	-0.011	-0.011	0.000	0.000	0.000	0.000
150	A	428	LEU	0	-0.001	-0.010	45.428	0.032	0.032	0.000	0.000	0.000	0.000
151	A	429	ARG	1	0.951	0.986	45.762	-6.956	-6.956	0.000	0.000	0.000	0.000
152	A	430	ARG	1	0.785	0.895	42.897	-7.617	-7.617	0.000	0.000	0.000	0.000
153	A	431	ARG	1	0.900	0.963	45.119	-6.788	-6.788	0.000	0.000	0.000	0.000
154	A	432	VAL	0	-0.025	0.006	46.979	-0.071	-0.071	0.000	0.000	0.000	0.000
155	A	433	ASP	-1	-0.875	-0.929	49.506	6.562	6.562	0.000	0.000	0.000	0.000
156	A	434	PHE	0	-0.003	-0.053	50.878	-0.086	-0.086	0.000	0.000	0.000	0.000
157	A	435	LYS	1	0.847	0.937	48.361	-6.736	-6.736	0.000	0.000	0.000	0.000
158	A	436	GLN	0	-0.027	0.000	53.561	-0.096	-0.096	0.000	0.000	0.000	0.000
159	A	437	ASP	-1	-0.862	-0.924	56.579	5.417	5.417	0.000	0.000	0.000	0.000
160	A	438	SER	0	-0.083	-0.054	59.308	-0.070	-0.070	0.000	0.000	0.000	0.000
161	A	439	SER	0	0.048	0.036	54.004	-0.041	-0.041	0.000	0.000	0.000	0.000
162	A	440	LYS	1	0.976	0.991	53.339	-6.116	-6.116	0.000	0.000	0.000	0.000
163	A	441	GLU	-1	-0.889	-0.946	49.704	6.375	6.375	0.000	0.000	0.000	0.000
164	A	442	LEU	0	0.013	0.005	52.678	0.040	0.040	0.000	0.000	0.000	0.000
165	A	443	GLU	-1	-0.891	-0.957	55.118	5.426	5.426	0.000	0.000	0.000	0.000
166	A	444	GLU	-1	-0.914	-0.959	51.505	6.313	6.313	0.000	0.000	0.000	0.000
167	A	445	LEU	0	-0.018	-0.004	51.518	0.021	0.021	0.000	0.000	0.000	0.000
168	A	446	ARG	1	0.852	0.901	54.014	-5.527	-5.527	0.000	0.000	0.000	0.000
169	A	447	ALA	0	-0.019	-0.006	56.846	-0.081	-0.081	0.000	0.000	0.000	0.000
170	A	448	ALA	0	0.003	-0.001	53.345	-0.040	-0.040	0.000	0.000	0.000	0.000
171	A	449	PHE	0	0.029	0.002	54.084	0.015	0.015	0.000	0.000	0.000	0.000
172	A	450	THR	0	-0.044	-0.015	57.021	-0.074	-0.074	0.000	0.000	0.000	0.000
173	A	451	ARG	1	0.928	0.962	52.951	-6.027	-6.027	0.000	0.000	0.000	0.000
174	A	452	ALA	0	0.005	0.006	55.042	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	453	LEU	0	-0.035	-0.030	56.789	-0.026	-0.026	0.000	0.000	0.000	0.000
176	A	454	GLU	-1	-0.973	-0.981	59.901	5.213	5.213	0.000	0.000	0.000	0.000
177	A	455	TYR	0	0.066	0.033	54.319	-0.014	-0.014	0.000	0.000	0.000	0.000
178	A	456	LEU	0	-0.068	-0.053	55.197	0.027	0.027	0.000	0.000	0.000	0.000
179	A	457	LYS	1	0.875	0.942	59.029	-4.903	-4.903	0.000	0.000	0.000	0.000
180	A	458	GLN	0	0.016	0.040	61.684	-0.146	-0.146	0.000	0.000	0.000	0.000
181	A	459	GLU	-1	-0.807	-0.919	58.504	5.463	5.463	0.000	0.000	0.000	0.000
182	A	460	VAL	0	-0.083	-0.048	56.443	0.043	0.043	0.000	0.000	0.000	0.000
183	A	461	GLU	-1	-0.938	-0.974	58.949	4.972	4.972	0.000	0.000	0.000	0.000
184	A	462	GLU	-1	-0.968	-0.957	62.370	4.943	4.943	0.000	0.000	0.000	0.000
185	A	463	ARG	1	0.836	0.923	53.615	-5.925	-5.925	0.000	0.000	0.000	0.000
186	A	464	PHE	0	-0.081	-0.049	54.687	0.044	0.044	0.000	0.000	0.000	0.000
187	A	465	ASN	0	-0.040	-0.015	60.759	-0.027	-0.027	0.000	0.000	0.000	0.000
188	A	466	GLU	-1	-0.958	-0.974	59.888	5.366	5.366	0.000	0.000	0.000	0.000
189	A	467	SER	0	-0.011	-0.004	61.785	0.074	0.074	0.000	0.000	0.000	0.000
190	A	468	GLY	0	0.069	0.012	57.892	0.040	0.040	0.000	0.000	0.000	0.000
191	A	469	ASP	-1	-0.815	-0.921	57.121	5.849	5.849	0.000	0.000	0.000	0.000
192	A	470	PRO	0	-0.002	0.035	58.405	-0.100	-0.100	0.000	0.000	0.000	0.000
193	A	471	SER	0	0.037	-0.006	57.879	-0.073	-0.073	0.000	0.000	0.000	0.000
194	A	472	CYS	0	-0.057	-0.026	60.029	-0.037	-0.037	0.000	0.000	0.000	0.000
195	A	473	VAL	0	0.050	0.012	54.017	-0.015	-0.015	0.000	0.000	0.000	0.000
196	A	474	ILE	0	0.027	0.019	54.331	0.062	0.062	0.000	0.000	0.000	0.000
197	A	475	MET	0	-0.035	-0.018	56.304	-0.015	-0.015	0.000	0.000	0.000	0.000
198	A	476	GLN	0	-0.017	-0.005	57.388	0.024	0.024	0.000	0.000	0.000	0.000
199	A	477	ASN	0	-0.004	0.013	52.089	-0.041	-0.041	0.000	0.000	0.000	0.000
200	A	478	TRP	0	-0.003	0.002	55.502	0.006	0.006	0.000	0.000	0.000	0.000
201	A	479	ALA	0	0.030	0.010	57.582	-0.029	-0.029	0.000	0.000	0.000	0.000
202	A	480	ARG	1	0.916	0.932	54.402	-5.993	-5.993	0.000	0.000	0.000	0.000
203	A	481	ILE	0	-0.047	-0.016	52.720	0.019	0.019	0.000	0.000	0.000	0.000
204	A	482	GLU	-1	-0.789	-0.895	56.074	5.470	5.470	0.000	0.000	0.000	0.000
205	A	483	ALA	0	0.043	0.024	59.513	-0.065	-0.065	0.000	0.000	0.000	0.000
206	A	484	ARG	1	0.886	0.949	54.198	-5.937	-5.937	0.000	0.000	0.000	0.000
207	A	485	LEU	0	-0.104	-0.056	52.157	0.034	0.034	0.000	0.000	0.000	0.000
208	A	486	CYS	0	-0.013	0.004	56.044	0.052	0.052	0.000	0.000	0.000	0.000
209	A	487	ASN	0	-0.037	-0.001	58.794	-0.113	-0.113	0.000	0.000	0.000	0.000
210	A	488	ASN	0	0.036	0.031	61.594	-0.180	-0.180	0.000	0.000	0.000	0.000
211	A	489	MET	0	0.071	0.014	63.480	0.059	0.059	0.000	0.000	0.000	0.000
212	A	490	GLN	0	-0.060	-0.037	65.461	0.019	0.019	0.000	0.000	0.000	0.000
213	A	491	LYS	1	0.961	1.005	62.883	-5.210	-5.210	0.000	0.000	0.000	0.000
214	A	492	ALA	0	0.036	0.012	62.991	0.024	0.024	0.000	0.000	0.000	0.000
215	A	493	ARG	1	0.826	0.895	64.157	-4.735	-4.735	0.000	0.000	0.000	0.000
216	A	494	GLU	-1	-0.901	-0.938	66.945	4.804	4.804	0.000	0.000	0.000	0.000
217	A	495	LEU	0	-0.010	-0.002	61.439	-0.012	-0.012	0.000	0.000	0.000	0.000
218	A	496	TRP	0	0.060	0.001	60.669	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	497	ASP	-1	-0.929	-0.952	65.779	4.562	4.562	0.000	0.000	0.000	0.000
220	A	498	SER	0	0.027	0.005	66.448	-0.048	-0.048	0.000	0.000	0.000	0.000
221	A	499	ILE	0	-0.025	-0.018	61.837	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	500	MET	0	-0.047	-0.026	65.449	-0.015	-0.015	0.000	0.000	0.000	0.000
223	A	501	THR	0	-0.014	-0.005	68.471	-0.068	-0.068	0.000	0.000	0.000	0.000
224	A	502	ARG	1	0.867	0.939	65.084	-5.027	-5.027	0.000	0.000	0.000	0.000
225	A	503	GLY	0	0.010	0.024	67.497	0.037	0.037	0.000	0.000	0.000	0.000
226	A	504	ASN	0	-0.044	-0.039	63.445	0.040	0.040	0.000	0.000	0.000	0.000
227	A	505	ALA	0	0.028	0.008	66.845	0.021	0.021	0.000	0.000	0.000	0.000
228	A	506	LYS	1	0.945	0.993	68.097	-4.815	-4.815	0.000	0.000	0.000	0.000
229	A	507	TYR	0	0.005	0.013	64.647	-0.023	-0.023	0.000	0.000	0.000	0.000
230	A	508	ALA	0	0.032	0.009	66.176	0.005	0.005	0.000	0.000	0.000	0.000
231	A	509	ASN	0	0.006	-0.025	61.118	-0.022	-0.022	0.000	0.000	0.000	0.000
232	A	510	MET	0	0.048	0.045	60.623	0.072	0.072	0.000	0.000	0.000	0.000
233	A	511	TRP	0	-0.003	-0.017	63.721	0.000	0.000	0.000	0.000	0.000	0.000
234	A	512	LEU	0	-0.024	-0.004	63.324	-0.005	-0.005	0.000	0.000	0.000	0.000
235	A	513	GLU	-1	-0.943	-0.960	57.916	5.689	5.689	0.000	0.000	0.000	0.000
236	A	514	TYR	0	-0.081	-0.059	61.640	-0.011	-0.011	0.000	0.000	0.000	0.000
237	A	515	TYR	0	0.016	-0.010	64.331	-0.018	-0.018	0.000	0.000	0.000	0.000
238	A	516	ASN	0	-0.002	-0.027	60.407	-0.034	-0.034	0.000	0.000	0.000	0.000
239	A	517	LEU	0	-0.031	0.007	59.404	0.061	0.061	0.000	0.000	0.000	0.000
240	A	518	GLU	-1	-0.773	-0.866	61.913	4.842	4.842	0.000	0.000	0.000	0.000
241	A	519	ARG	1	0.916	0.960	61.702	-5.227	-5.227	0.000	0.000	0.000	0.000
242	A	520	ALA	0	-0.066	-0.014	60.208	0.002	0.002	0.000	0.000	0.000	0.000
243	A	521	HIS	0	-0.010	-0.019	58.488	0.118	0.118	0.000	0.000	0.000	0.000
244	A	522	GLY	0	0.032	0.030	63.544	-0.036	-0.036	0.000	0.000	0.000	0.000
245	A	523	ASP	-1	-0.837	-0.892	67.156	4.567	4.567	0.000	0.000	0.000	0.000
246	A	524	THR	0	0.028	-0.061	70.198	0.024	0.024	0.000	0.000	0.000	0.000
247	A	525	GLN	0	-0.027	-0.008	71.863	-0.033	-0.033	0.000	0.000	0.000	0.000
248	A	526	HIS	0	-0.110	-0.095	70.820	-0.071	-0.071	0.000	0.000	0.000	0.000
249	A	527	CYS	0	-0.013	0.012	68.752	0.035	0.035	0.000	0.000	0.000	0.000
250	A	528	ARG	1	0.951	0.995	70.836	-4.283	-4.283	0.000	0.000	0.000	0.000
251	A	529	LYS	1	0.929	0.967	74.239	-4.364	-4.364	0.000	0.000	0.000	0.000
252	A	530	ALA	0	0.033	0.031	70.141	-0.027	-0.027	0.000	0.000	0.000	0.000
253	A	531	LEU	0	0.042	0.024	68.972	0.004	0.004	0.000	0.000	0.000	0.000
254	A	532	HIS	0	0.039	0.004	72.429	-0.017	-0.017	0.000	0.000	0.000	0.000
255	A	533	ARG	1	0.894	0.951	73.385	-4.375	-4.375	0.000	0.000	0.000	0.000
256	A	534	ALA	0	0.041	0.011	70.406	-0.011	-0.011	0.000	0.000	0.000	0.000
257	A	535	VAL	0	0.013	0.028	72.235	0.012	0.012	0.000	0.000	0.000	0.000
258	A	536	GLN	0	-0.076	-0.044	74.489	-0.044	-0.044	0.000	0.000	0.000	0.000
259	A	537	CYS	0	-0.087	-0.035	72.930	-0.050	-0.050	0.000	0.000	0.000	0.000
260	A	538	THR	0	-0.021	-0.017	69.525	0.046	0.046	0.000	0.000	0.000	0.000
261	A	539	SER	0	-0.112	-0.075	70.695	-0.088	-0.088	0.000	0.000	0.000	0.000
262	A	540	ASP	-1	-0.872	-0.908	66.026	4.890	4.890	0.000	0.000	0.000	0.000
263	A	541	TYR	0	-0.011	-0.023	64.186	-0.025	-0.025	0.000	0.000	0.000	0.000
264	A	542	PRO	0	0.026	0.007	69.188	0.030	0.030	0.000	0.000	0.000	0.000
265	A	543	GLU	-1	-0.819	-0.929	71.464	4.454	4.454	0.000	0.000	0.000	0.000
266	A	544	HIS	0	0.001	0.021	63.786	-0.019	-0.019	0.000	0.000	0.000	0.000
267	A	545	VAL	0	0.002	-0.013	68.078	0.013	0.013	0.000	0.000	0.000	0.000
268	A	546	CYS	0	-0.058	-0.031	69.890	-0.052	-0.052	0.000	0.000	0.000	0.000
269	A	547	GLU	-1	-0.907	-0.935	69.132	4.706	4.706	0.000	0.000	0.000	0.000
270	A	548	VAL	0	-0.031	-0.019	66.516	0.008	0.008	0.000	0.000	0.000	0.000
271	A	549	LEU	0	-0.020	-0.011	69.348	0.002	0.002	0.000	0.000	0.000	0.000
272	A	550	LEU	0	0.009	0.000	72.472	-0.024	-0.024	0.000	0.000	0.000	0.000
273	A	551	THR	0	-0.043	-0.034	68.270	-0.027	-0.027	0.000	0.000	0.000	0.000
274	A	552	MET	0	-0.005	0.005	70.250	0.021	0.021	0.000	0.000	0.000	0.000
275	A	553	GLU	-1	-0.773	-0.914	71.408	4.289	4.289	0.000	0.000	0.000	0.000
276	A	554	ARG	1	0.898	0.968	72.506	-4.469	-4.469	0.000	0.000	0.000	0.000
277	A	555	THR	0	-0.073	-0.037	69.335	0.004	0.004	0.000	0.000	0.000	0.000
278	A	556	GLU	-1	-0.915	-0.906	70.579	4.675	4.675	0.000	0.000	0.000	0.000
279	A	557	GLY	0	-0.033	0.007	73.581	-0.029	-0.029	0.000	0.000	0.000	0.000
280	A	558	SER	0	-0.020	-0.005	76.863	-0.032	-0.032	0.000	0.000	0.000	0.000
281	A	559	LEU	0	0.023	-0.003	80.454	0.022	0.022	0.000	0.000	0.000	0.000
282	A	560	GLU	-1	-0.894	-0.950	82.737	3.764	3.764	0.000	0.000	0.000	0.000
283	A	561	ASP	-1	-0.953	-0.980	78.866	4.114	4.114	0.000	0.000	0.000	0.000
284	A	562	TRP	0	-0.011	-0.017	76.404	0.078	0.078	0.000	0.000	0.000	0.000
285	A	563	ASP	-1	-0.836	-0.922	80.111	3.887	3.887	0.000	0.000	0.000	0.000
286	A	564	ILE	0	-0.069	-0.030	81.543	-0.006	-0.006	0.000	0.000	0.000	0.000
287	A	565	ALA	0	-0.015	-0.010	77.545	0.008	0.008	0.000	0.000	0.000	0.000
288	A	566	VAL	0	0.030	0.013	79.575	0.031	0.031	0.000	0.000	0.000	0.000
289	A	567	GLN	0	0.064	0.054	81.158	-0.004	-0.004	0.000	0.000	0.000	0.000
290	A	568	LYS	1	0.871	0.931	80.134	-4.057	-4.057	0.000	0.000	0.000	0.000
291	A	569	THR	0	-0.036	-0.030	76.502	0.012	0.012	0.000	0.000	0.000	0.000
292	A	570	GLU	-1	-0.892	-0.934	79.186	3.895	3.895	0.000	0.000	0.000	0.000
293	A	571	THR	0	-0.056	-0.026	82.135	-0.028	-0.028	0.000	0.000	0.000	0.000
294	A	572	ARG	1	0.863	0.936	75.989	-4.276	-4.276	0.000	0.000	0.000	0.000
295	A	573	LEU	0	0.026	0.001	76.829	0.011	0.011	0.000	0.000	0.000	0.000
296	A	574	ALA	0	0.012	0.016	79.488	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	575	ARG	1	0.946	0.967	80.039	-4.040	-4.040	0.000	0.000	0.000	0.000
298	A	576	VAL	0	-0.018	-0.008	76.184	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	577	ASN	0	-0.010	-0.013	79.428	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	578	GLU	-1	-0.875	-0.929	80.681	3.851	3.851	0.000	0.000	0.000	0.000
301	A	579	GLN	0	0.038	0.007	80.177	-0.009	-0.009	0.000	0.000	0.000	0.000
302	A	580	ARG	1	0.875	0.958	73.631	-4.339	-4.339	0.000	0.000	0.000	0.000
303	A	581	MET	0	0.049	0.016	79.965	-0.014	-0.014	0.000	0.000	0.000	0.000
304	A	582	LYS	1	0.963	0.994	83.326	-3.920	-3.920	0.000	0.000	0.000	0.000
305	A	583	ALA	0	-0.077	-0.037	79.803	-0.018	-0.018	0.000	0.000	0.000	0.000
306	A	584	ALA	0	-0.023	-0.017	81.757	-0.010	-0.010	0.000	0.000	0.000	0.000
307	A	585	GLU	-1	-0.964	-0.965	83.227	3.652	3.652	0.000	0.000	0.000	0.000
308	A	586	LYS	1	0.859	0.933	83.127	-3.772	-3.772	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:279:GLU)