FMO DATABASE

FMODB ID: MV7VZ

Calculation Name: 2W7U-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2W7U

Chain ID: A

ChEMBL ID:

UniProt ID: Q2FXC2

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	200
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2252466.008928
FMO2-HF: Nuclear repulsion	2176782.726611
FMO2-HF: Total energy	-75683.282317
FMO2-MP2: Total energy	-75908.182317

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:1:GLU)

Summations of interaction energy for fragment #1(A:1: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.
-172.138	-163.673	44.14	-27.921	-24.682	0.144

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.749 / q_NPA : -0.834

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	3	ASN	0	-0.047	-0.024	2.707	-16.196	-10.827	0.460	-2.875	-2.954	0.015
4	A	4	VAL	0	0.000	-0.002	3.933	-0.205	-0.080	0.001	0.013	-0.139	0.000
5	A	5	LYS	1	0.938	0.968	7.198	-32.856	-32.856	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.836	-0.911	10.254	16.468	16.468	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.028	-0.010	12.402	-0.108	-0.108	0.000	0.000	0.000	0.000
8	A	8	THR	0	-0.024	-0.018	15.693	-1.166	-1.166	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.766	-0.877	18.974	12.720	12.720	0.000	0.000	0.000	0.000
10	A	10	ALA	0	-0.001	0.002	19.577	0.703	0.703	0.000	0.000	0.000	0.000
11	A	11	THR	0	0.006	-0.016	20.547	-0.205	-0.205	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.783	0.895	18.767	-15.713	-15.713	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.934	-0.947	20.277	14.281	14.281	0.000	0.000	0.000	0.000
14	A	14	PRO	0	0.023	-0.003	15.461	0.156	0.156	0.000	0.000	0.000	0.000
15	A	15	TYR	0	-0.007	-0.033	12.488	-1.078	-1.078	0.000	0.000	0.000	0.000
16	A	16	ASN	0	0.063	0.040	18.220	0.267	0.267	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.004	0.011	19.514	-0.620	-0.620	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.005	0.010	16.727	-0.128	-0.128	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.015	-0.008	20.151	-0.544	-0.544	0.000	0.000	0.000	0.000
20	A	20	ALA	0	-0.017	-0.018	21.051	0.585	0.585	0.000	0.000	0.000	0.000
21	A	21	PHE	0	0.028	0.003	22.226	-0.720	-0.720	0.000	0.000	0.000	0.000
22	A	22	VAL	0	0.034	0.012	23.303	0.308	0.308	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.007	-0.012	22.890	0.203	0.203	0.000	0.000	0.000	0.000
24	A	24	GLY	0	-0.004	-0.008	19.289	0.431	0.431	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.057	-0.011	16.714	0.004	0.004	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.048	0.036	19.254	-0.307	-0.307	0.000	0.000	0.000	0.000
27	A	27	VAL	0	0.008	0.001	18.649	0.534	0.534	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.013	0.003	21.061	-0.694	-0.694	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.015	-0.013	23.159	0.416	0.416	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.033	0.003	25.269	-0.093	-0.093	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.963	0.994	28.814	-8.633	-8.633	0.000	0.000	0.000	0.000
32	A	32	ASN	0	0.028	0.034	31.532	0.094	0.094	0.000	0.000	0.000	0.000
33	A	33	THR	0	-0.012	-0.019	28.055	-0.241	-0.241	0.000	0.000	0.000	0.000
34	A	34	ILE	0	0.005	0.002	23.893	0.422	0.422	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.006	0.005	21.198	-0.399	-0.399	0.000	0.000	0.000	0.000
36	A	36	THR	0	0.008	-0.011	21.043	0.621	0.621	0.000	0.000	0.000	0.000
37	A	37	ASN	0	0.018	-0.005	18.529	0.142	0.142	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.904	0.956	22.056	-11.320	-11.320	0.000	0.000	0.000	0.000
39	A	39	HIS	0	0.021	0.007	19.993	-0.631	-0.631	0.000	0.000	0.000	0.000
40	A	40	ILE	0	-0.023	0.005	20.717	-0.296	-0.296	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.027	0.014	24.463	-0.294	-0.294	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.904	0.949	27.486	-10.256	-10.256	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.053	-0.030	26.624	-0.321	-0.321	0.000	0.000	0.000	0.000
44	A	44	ASN	0	0.003	-0.007	27.934	-0.057	-0.057	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.902	-0.953	29.909	8.599	8.599	0.000	0.000	0.000	0.000
46	A	46	ILE	0	-0.043	-0.026	32.473	-0.298	-0.298	0.000	0.000	0.000	0.000
47	A	47	PHE	0	-0.031	-0.015	32.190	-0.180	-0.180	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.859	0.950	34.132	-8.454	-8.454	0.000	0.000	0.000	0.000
49	A	49	ASN	0	0.021	0.024	30.552	-0.101	-0.101	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.922	0.966	31.449	-8.634	-8.634	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.012	0.008	26.654	0.280	0.280	0.000	0.000	0.000	0.000
52	A	52	SER	0	-0.014	-0.003	25.420	-0.141	-0.141	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.020	0.010	24.826	0.615	0.615	0.000	0.000	0.000	0.000
54	A	54	HIS	0	0.011	0.009	21.778	-0.473	-0.473	0.000	0.000	0.000	0.000
55	A	55	HIS	0	-0.055	-0.011	22.462	-0.555	-0.555	0.000	0.000	0.000	0.000
56	A	56	SER	0	0.035	-0.003	20.365	0.793	0.793	0.000	0.000	0.000	0.000
57	A	57	SER	0	-0.066	-0.047	19.973	-0.711	-0.711	0.000	0.000	0.000	0.000
58	A	58	LYS	1	0.899	0.939	21.199	-14.693	-14.693	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.023	0.034	24.052	-0.198	-0.198	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.927	0.989	24.675	-11.306	-11.306	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.009	-0.001	26.786	0.204	0.204	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.045	0.020	27.178	-0.347	-0.347	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.022	0.040	28.660	-0.303	-0.303	0.000	0.000	0.000	0.000
64	A	64	ASN	0	-0.039	-0.033	29.484	0.696	0.696	0.000	0.000	0.000	0.000
65	A	65	TYR	0	-0.033	-0.047	29.960	-0.410	-0.410	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.850	-0.922	31.891	8.870	8.870	0.000	0.000	0.000	0.000
67	A	67	VAL	0	0.001	-0.006	30.794	0.121	0.121	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.830	0.916	33.472	-8.674	-8.674	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.842	-0.925	34.591	8.610	8.610	0.000	0.000	0.000	0.000
70	A	70	ILE	0	0.012	-0.001	30.232	0.368	0.368	0.000	0.000	0.000	0.000
71	A	71	VAL	0	-0.009	0.007	31.179	-0.270	-0.270	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.865	-0.948	29.252	10.232	10.232	0.000	0.000	0.000	0.000
73	A	73	TYR	0	-0.020	-0.006	26.969	-0.321	-0.321	0.000	0.000	0.000	0.000
74	A	74	PRO	0	0.013	0.001	29.179	0.082	0.082	0.000	0.000	0.000	0.000
75	A	75	GLY	0	-0.003	0.018	28.789	-0.155	-0.155	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.947	0.964	24.071	-11.711	-11.711	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.861	-0.943	22.791	12.118	12.118	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.831	-0.916	20.241	12.739	12.739	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.028	-0.024	21.474	0.581	0.581	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.008	-0.013	23.896	-0.604	-0.604	0.000	0.000	0.000	0.000
81	A	81	ILE	0	-0.025	-0.005	25.353	0.499	0.499	0.000	0.000	0.000	0.000
82	A	82	VAL	0	0.009	-0.005	27.365	-0.375	-0.375	0.000	0.000	0.000	0.000
83	A	83	HIS	1	0.801	0.901	29.258	-9.303	-9.303	0.000	0.000	0.000	0.000
84	A	84	VAL	0	0.010	0.020	30.203	-0.074	-0.074	0.000	0.000	0.000	0.000
85	A	85	HIS	0	0.026	0.005	33.022	-0.064	-0.064	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.885	-0.958	34.598	8.761	8.761	0.000	0.000	0.000	0.000
87	A	87	THR	0	-0.019	-0.005	35.459	0.082	0.082	0.000	0.000	0.000	0.000
88	A	88	SER	0	0.061	0.039	34.581	-0.139	-0.139	0.000	0.000	0.000	0.000
89	A	89	THR	0	-0.002	-0.014	36.599	-0.163	-0.163	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.955	-0.984	34.415	9.196	9.196	0.000	0.000	0.000	0.000
91	A	91	GLY	0	-0.005	0.006	38.441	-0.134	-0.134	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.042	-0.006	33.204	-0.023	-0.023	0.000	0.000	0.000	0.000
93	A	93	ASN	0	-0.021	-0.024	35.241	0.179	0.179	0.000	0.000	0.000	0.000
94	A	94	PHE	0	0.060	0.032	27.684	0.266	0.266	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.009	-0.014	30.426	0.686	0.686	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.898	0.961	31.404	-8.662	-8.662	0.000	0.000	0.000	0.000
97	A	97	ASN	0	-0.053	-0.037	29.125	0.146	0.146	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.018	0.018	25.717	0.425	0.425	0.000	0.000	0.000	0.000
99	A	99	SER	0	-0.020	-0.016	22.693	-0.189	-0.189	0.000	0.000	0.000	0.000
100	A	100	TYR	0	-0.049	-0.043	24.525	0.028	0.028	0.000	0.000	0.000	0.000
101	A	101	THR	0	0.011	0.001	18.501	0.118	0.118	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.936	0.972	21.131	-14.614	-14.614	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.007	-0.001	20.429	0.787	0.787	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.021	0.004	17.908	-0.330	-0.330	0.000	0.000	0.000	0.000
105	A	105	ASP	-1	-1.005	-0.987	19.380	14.754	14.754	0.000	0.000	0.000	0.000
106	A	106	GLY	0	-0.005	0.017	19.792	-0.176	-0.176	0.000	0.000	0.000	0.000
107	A	107	ALA	0	0.008	-0.011	14.370	0.830	0.830	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.935	0.965	14.606	-19.557	-19.557	0.000	0.000	0.000	0.000
109	A	109	VAL	0	0.013	0.003	12.391	1.626	1.626	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.911	0.953	9.240	-27.303	-27.303	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.854	-0.916	9.281	26.999	26.999	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.769	0.848	1.662	-132.560	-137.603	24.866	-11.944	-7.878	0.147
113	A	113	ILE	0	-0.040	-0.021	6.506	-6.282	-6.282	0.000	0.000	0.000	0.000
114	A	114	SER	0	-0.014	-0.024	6.337	9.463	9.463	0.000	0.000	0.000	0.000
115	A	115	VAL	0	-0.018	-0.006	7.840	-4.263	-4.263	0.000	0.000	0.000	0.000
116	A	116	ILE	0	0.013	0.011	9.817	0.592	0.592	0.000	0.000	0.000	0.000
117	A	117	GLY	0	0.007	-0.018	12.826	-1.364	-1.364	0.000	0.000	0.000	0.000
118	A	118	TYR	0	-0.076	-0.032	14.878	0.338	0.338	0.000	0.000	0.000	0.000
119	A	119	PRO	0	-0.035	0.001	12.157	-0.962	-0.962	0.000	0.000	0.000	0.000
120	A	120	LYS	1	0.968	0.973	14.269	-17.093	-17.093	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.024	0.020	17.927	-0.311	-0.311	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.071	0.036	20.020	-0.431	-0.431	0.000	0.000	0.000	0.000
123	A	123	GLN	0	-0.031	-0.032	20.423	-0.107	-0.107	0.000	0.000	0.000	0.000
124	A	124	THR	0	0.001	0.009	17.213	-0.454	-0.454	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.868	0.931	20.658	-11.854	-11.854	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.008	0.003	20.453	-0.179	-0.179	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.918	0.973	17.588	-14.711	-14.711	0.000	0.000	0.000	0.000
128	A	128	MET	0	-0.001	0.023	15.381	0.564	0.564	0.000	0.000	0.000	0.000
129	A	129	PHE	0	-0.018	-0.020	11.136	0.074	0.074	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.806	-0.899	8.407	29.637	29.637	0.000	0.000	0.000	0.000
131	A	131	SER	0	-0.048	-0.030	5.695	3.776	3.776	0.000	0.000	0.000	0.000
132	A	132	THR	0	-0.009	0.006	1.993	-21.358	-19.528	4.232	-3.172	-2.889	0.046
133	A	133	GLY	0	0.015	0.006	2.647	2.844	6.333	2.210	-3.022	-2.677	0.009
134	A	134	THR	0	-0.037	-0.023	3.450	-5.624	-5.218	0.016	0.262	-0.685	0.002
135	A	135	ILE	0	-0.002	0.017	5.671	-3.876	-3.874	-0.001	0.000	0.000	0.000
136	A	136	ASN	0	-0.008	-0.010	7.114	-0.066	-0.066	0.000	0.000	0.000	0.000
137	A	137	HIS	0	-0.020	-0.018	10.352	-2.695	-2.695	0.000	0.000	0.000	0.000
138	A	138	ILE	0	0.029	0.016	13.543	0.451	0.451	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.022	0.003	16.420	-0.890	-0.890	0.000	0.000	0.000	0.000
140	A	140	GLY	0	0.030	0.010	19.498	-0.322	-0.322	0.000	0.000	0.000	0.000
141	A	141	THR	0	-0.014	-0.015	21.092	0.511	0.511	0.000	0.000	0.000	0.000
142	A	142	PHE	0	-0.025	0.004	13.986	0.364	0.364	0.000	0.000	0.000	0.000
143	A	143	MET	0	-0.022	-0.005	13.177	0.475	0.475	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.920	-0.961	8.934	23.177	23.177	0.000	0.000	0.000	0.000
145	A	145	PHE	0	0.038	-0.005	7.022	0.786	0.786	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.802	-0.889	2.945	57.162	58.686	0.098	-0.552	-1.070	-0.001
147	A	147	ALA	0	0.020	0.025	1.920	-4.107	-5.557	7.222	-3.148	-2.624	-0.032
148	A	148	TYR	0	-0.109	-0.097	3.685	-6.610	-6.199	0.000	-0.073	-0.338	0.000
149	A	149	ALA	0	0.007	0.014	5.369	0.221	0.323	-0.001	-0.006	-0.095	0.000
150	A	150	GLN	0	-0.010	0.001	8.849	-2.173	-2.173	0.000	0.000	0.000	0.000
151	A	151	PRO	0	0.119	0.033	12.148	0.080	0.080	0.000	0.000	0.000	0.000
152	A	152	GLY	0	-0.020	0.017	15.469	-0.223	-0.223	0.000	0.000	0.000	0.000
153	A	153	ASN	0	-0.025	-0.040	11.555	0.056	0.056	0.000	0.000	0.000	0.000
154	A	154	SER	0	0.034	0.027	14.328	0.526	0.526	0.000	0.000	0.000	0.000
155	A	155	GLY	0	0.032	0.020	16.813	-0.564	-0.564	0.000	0.000	0.000	0.000
156	A	156	SER	0	-0.025	-0.018	13.334	-0.197	-0.197	0.000	0.000	0.000	0.000
157	A	157	PRO	0	0.020	0.016	14.600	0.307	0.307	0.000	0.000	0.000	0.000
158	A	158	VAL	0	-0.003	0.003	10.355	1.541	1.541	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.005	-0.003	11.826	-1.847	-1.847	0.000	0.000	0.000	0.000
160	A	160	ASN	0	0.072	0.029	11.010	3.452	3.452	0.000	0.000	0.000	0.000
161	A	161	SER	0	-0.001	-0.012	11.265	-0.394	-0.394	0.000	0.000	0.000	0.000
162	A	162	LYS	1	0.907	0.954	12.263	-18.791	-18.791	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.021	0.019	13.235	-1.005	-1.005	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.897	-0.940	15.662	15.812	15.812	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.025	-0.037	15.834	1.401	1.401	0.000	0.000	0.000	0.000
166	A	166	ILE	0	-0.020	-0.015	12.927	-0.908	-0.908	0.000	0.000	0.000	0.000
167	A	167	GLY	0	0.017	-0.007	15.700	-1.053	-1.053	0.000	0.000	0.000	0.000
168	A	168	ILE	0	-0.043	-0.001	15.406	0.592	0.592	0.000	0.000	0.000	0.000
169	A	169	LEU	0	0.000	0.008	10.446	-0.036	-0.036	0.000	0.000	0.000	0.000
170	A	170	TYR	0	-0.044	-0.021	14.248	-0.879	-0.879	0.000	0.000	0.000	0.000
171	A	171	ALA	0	-0.020	0.009	14.530	-0.712	-0.712	0.000	0.000	0.000	0.000
172	A	172	GLY	0	0.074	0.048	11.169	1.324	1.324	0.000	0.000	0.000	0.000
173	A	173	SER	0	-0.079	-0.019	9.851	-1.381	-1.381	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.086	0.037	11.511	0.487	0.487	0.000	0.000	0.000	0.000
175	A	175	LYS	1	0.813	0.900	13.856	-15.159	-15.159	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.799	-0.930	13.509	15.790	15.790	0.000	0.000	0.000	0.000
177	A	177	GLU	-1	-0.916	-0.904	9.473	19.839	19.839	0.000	0.000	0.000	0.000
178	A	178	SER	0	-0.035	-0.019	8.285	-0.350	-0.350	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.836	-0.947	2.060	23.888	25.417	5.038	-3.379	-3.188	-0.042
180	A	180	LYS	1	0.904	0.982	4.199	-19.427	-19.256	-0.001	-0.025	-0.145	0.000
181	A	181	ASN	0	-0.046	-0.021	6.435	-4.149	-4.149	0.000	0.000	0.000	0.000
182	A	182	PHE	0	0.022	-0.003	9.125	0.833	0.833	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.017	-0.010	12.402	-0.117	-0.117	0.000	0.000	0.000	0.000
184	A	184	VAL	0	-0.028	-0.023	14.343	-0.638	-0.638	0.000	0.000	0.000	0.000
185	A	185	TYR	0	0.019	0.007	16.345	0.551	0.551	0.000	0.000	0.000	0.000
186	A	186	PHE	0	0.035	0.008	18.070	-0.989	-0.989	0.000	0.000	0.000	0.000
187	A	187	THR	0	0.020	0.005	20.996	-0.125	-0.125	0.000	0.000	0.000	0.000
188	A	188	PRO	0	0.034	-0.007	23.705	-0.109	-0.109	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.028	0.023	26.876	-0.321	-0.321	0.000	0.000	0.000	0.000
190	A	190	LEU	0	0.016	0.013	22.602	-0.244	-0.244	0.000	0.000	0.000	0.000
191	A	191	LYS	1	0.898	0.945	22.189	-14.308	-14.308	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.897	-0.944	26.429	9.551	9.551	0.000	0.000	0.000	0.000
193	A	193	PHE	0	-0.025	-0.005	27.613	-0.258	-0.258	0.000	0.000	0.000	0.000
194	A	194	ILE	0	0.008	0.004	23.855	-0.236	-0.236	0.000	0.000	0.000	0.000
195	A	195	GLN	0	0.023	0.003	28.245	-0.297	-0.297	0.000	0.000	0.000	0.000
196	A	196	ASN	0	0.022	0.012	30.420	-0.279	-0.279	0.000	0.000	0.000	0.000
197	A	197	ASN	0	-0.074	-0.031	31.146	-0.586	-0.586	0.000	0.000	0.000	0.000
198	A	198	ILE	0	-0.012	0.017	28.698	0.084	0.084	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.852	-0.917	32.363	8.433	8.433	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.857	0.928	34.464	-9.165	-9.165	0.000	0.000	0.000	0.000

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