FMO DATABASE

FMODB ID: ZVJRN

Calculation Name: 1VPR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1VPR

Chain ID: A

ChEMBL ID:

UniProt ID: O77206

Base Structure: X-ray

Registration Date: 2023-09-24

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	351
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5723928.719004
FMO2-HF: Nuclear repulsion	5586184.424993
FMO2-HF: Total energy	-137744.294011
FMO2-MP2: Total energy	-138142.428703

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:868:GLU)

Summations of interaction energy for fragment #1(A:868: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.
-98.838	-101.987	35.154	-17.697	-14.309	0.151

Interaction energy analysis for fragmet #1(A:868:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.740 / q_NPA : -0.842

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	870	GLY	0	-0.005	-0.002	3.289	-5.994	-3.504	0.019	-1.242	-1.267	0.005
4	A	871	PHE	0	-0.048	-0.018	3.413	-3.309	-2.590	0.001	-0.233	-0.488	0.000
5	A	872	GLU	-1	-0.764	-0.856	2.781	20.701	22.370	0.235	-0.987	-0.917	-0.011
6	A	873	ALA	0	0.008	-0.003	3.421	3.962	4.875	0.050	-0.467	-0.496	-0.002
7	A	874	GLY	0	0.011	0.002	3.882	-5.471	-5.338	-0.001	-0.018	-0.114	0.000
8	A	875	ASP	-1	-0.925	-0.976	4.794	46.777	46.925	-0.001	-0.007	-0.140	0.000
9	A	876	ASN	0	-0.013	-0.017	6.883	-3.107	-3.107	0.000	0.000	0.000	0.000
10	A	877	LYS	1	0.957	0.967	9.257	-30.114	-30.114	0.000	0.000	0.000	0.000
11	A	878	LEU	0	-0.013	0.006	11.512	-1.181	-1.181	0.000	0.000	0.000	0.000
12	A	879	GLY	0	0.010	-0.010	13.335	-1.400	-1.400	0.000	0.000	0.000	0.000
13	A	880	GLY	0	-0.003	0.016	11.937	2.061	2.061	0.000	0.000	0.000	0.000
14	A	881	ALA	0	0.019	0.008	10.013	-0.363	-0.363	0.000	0.000	0.000	0.000
15	A	882	LEU	0	0.009	-0.009	8.535	1.743	1.743	0.000	0.000	0.000	0.000
16	A	883	ASN	0	0.031	0.031	4.611	4.719	4.822	-0.001	-0.009	-0.093	0.000
17	A	884	ALA	0	0.045	0.010	2.402	-2.301	-2.505	3.933	-1.625	-2.105	0.009
18	A	885	LYS	1	0.821	0.894	1.733	-150.152	-159.344	30.920	-13.109	-8.619	0.150
19	A	886	HIS	0	-0.063	-0.015	5.925	-5.097	-5.097	0.000	0.000	0.000	0.000
20	A	887	VAL	0	-0.027	-0.018	6.670	-3.388	-3.388	0.000	0.000	0.000	0.000
21	A	888	GLU	-1	-0.784	-0.876	5.079	46.579	46.651	-0.001	0.000	-0.070	0.000
22	A	889	LYS	1	0.827	0.923	7.491	-24.260	-24.260	0.000	0.000	0.000	0.000
23	A	890	TYR	0	-0.065	-0.071	10.688	-2.398	-2.398	0.000	0.000	0.000	0.000
24	A	891	GLY	0	0.020	0.014	11.051	-1.687	-1.687	0.000	0.000	0.000	0.000
25	A	892	ASP	-1	-0.828	-0.914	10.141	24.409	24.409	0.000	0.000	0.000	0.000
26	A	893	ASN	0	-0.026	-0.017	11.656	-0.668	-0.668	0.000	0.000	0.000	0.000
27	A	894	PHE	0	0.012	0.003	8.547	-1.005	-1.005	0.000	0.000	0.000	0.000
28	A	895	LYS	1	0.824	0.902	7.640	-17.292	-17.292	0.000	0.000	0.000	0.000
29	A	896	ASN	0	0.001	-0.014	7.239	0.034	0.034	0.000	0.000	0.000	0.000
30	A	897	GLY	0	0.050	0.046	7.307	-1.841	-1.841	0.000	0.000	0.000	0.000
31	A	898	MET	0	-0.082	-0.031	8.221	-1.841	-1.841	0.000	0.000	0.000	0.000
32	A	899	HIS	0	0.005	0.007	11.270	1.500	1.500	0.000	0.000	0.000	0.000
33	A	900	LYS	1	0.781	0.872	13.342	-15.556	-15.556	0.000	0.000	0.000	0.000
34	A	901	PRO	0	0.011	0.025	15.657	0.483	0.483	0.000	0.000	0.000	0.000
35	A	902	GLU	-1	-0.839	-0.927	17.302	13.090	13.090	0.000	0.000	0.000	0.000
36	A	903	PHE	0	-0.008	-0.014	20.732	0.216	0.216	0.000	0.000	0.000	0.000
37	A	904	HIS	0	-0.009	-0.012	23.859	-0.149	-0.149	0.000	0.000	0.000	0.000
38	A	905	GLU	-1	-0.843	-0.931	27.152	10.232	10.232	0.000	0.000	0.000	0.000
39	A	906	ASP	-1	-0.857	-0.916	29.296	8.703	8.703	0.000	0.000	0.000	0.000
40	A	907	GLY	0	0.028	-0.003	29.136	-0.220	-0.220	0.000	0.000	0.000	0.000
41	A	908	LEU	0	-0.007	-0.007	24.428	0.099	0.099	0.000	0.000	0.000	0.000
42	A	909	HIS	0	-0.066	-0.027	27.827	0.384	0.384	0.000	0.000	0.000	0.000
43	A	910	LYS	1	0.892	0.970	29.631	-9.203	-9.203	0.000	0.000	0.000	0.000
44	A	911	PRO	0	-0.009	0.002	27.333	0.348	0.348	0.000	0.000	0.000	0.000
45	A	912	MET	0	-0.010	0.010	19.947	-0.137	-0.137	0.000	0.000	0.000	0.000
46	A	913	GLU	-1	-0.906	-0.963	20.715	13.597	13.597	0.000	0.000	0.000	0.000
47	A	914	VAL	0	0.002	0.027	15.401	0.271	0.271	0.000	0.000	0.000	0.000
48	A	915	GLY	0	0.050	0.030	15.727	0.708	0.708	0.000	0.000	0.000	0.000
49	A	916	GLY	0	0.003	0.008	16.801	0.548	0.548	0.000	0.000	0.000	0.000
50	A	917	LYS	1	0.807	0.896	14.727	-20.331	-20.331	0.000	0.000	0.000	0.000
51	A	918	LYS	1	0.917	0.949	20.057	-12.101	-12.101	0.000	0.000	0.000	0.000
52	A	919	PHE	0	-0.026	-0.013	18.708	-0.048	-0.048	0.000	0.000	0.000	0.000
53	A	920	GLU	-1	-0.851	-0.936	24.420	10.147	10.147	0.000	0.000	0.000	0.000
54	A	921	SER	0	0.000	-0.013	26.665	-0.305	-0.305	0.000	0.000	0.000	0.000
55	A	922	GLY	0	0.066	0.018	23.909	0.539	0.539	0.000	0.000	0.000	0.000
56	A	923	PHE	0	0.015	0.003	23.651	0.494	0.494	0.000	0.000	0.000	0.000
57	A	924	HIS	0	-0.034	-0.012	24.660	0.455	0.455	0.000	0.000	0.000	0.000
58	A	925	TYR	0	-0.013	-0.011	15.510	0.784	0.784	0.000	0.000	0.000	0.000
59	A	926	LEU	0	0.017	0.006	19.715	0.740	0.740	0.000	0.000	0.000	0.000
60	A	927	LEU	0	-0.048	-0.025	20.864	0.255	0.255	0.000	0.000	0.000	0.000
61	A	928	GLU	-1	-0.801	-0.876	16.893	18.115	18.115	0.000	0.000	0.000	0.000
62	A	929	CYS	0	-0.026	-0.019	16.262	1.092	1.092	0.000	0.000	0.000	0.000
63	A	930	HIS	0	-0.022	-0.012	16.679	0.796	0.796	0.000	0.000	0.000	0.000
64	A	931	GLU	-1	-0.801	-0.855	17.690	15.810	15.810	0.000	0.000	0.000	0.000
65	A	932	LEU	0	-0.043	0.004	12.331	0.916	0.916	0.000	0.000	0.000	0.000
66	A	933	GLY	0	0.052	0.028	12.125	-0.744	-0.744	0.000	0.000	0.000	0.000
67	A	934	GLY	0	0.021	0.017	12.889	-0.357	-0.357	0.000	0.000	0.000	0.000
68	A	935	LYS	1	0.794	0.901	16.033	-18.197	-18.197	0.000	0.000	0.000	0.000
69	A	936	ASN	0	0.041	0.023	15.727	1.414	1.414	0.000	0.000	0.000	0.000
70	A	937	ALA	0	0.022	-0.003	14.900	0.732	0.732	0.000	0.000	0.000	0.000
71	A	938	SER	0	-0.018	-0.001	15.964	0.824	0.824	0.000	0.000	0.000	0.000
72	A	939	GLY	0	0.010	0.010	17.622	-0.378	-0.378	0.000	0.000	0.000	0.000
73	A	940	GLY	0	-0.006	0.010	18.462	-0.584	-0.584	0.000	0.000	0.000	0.000
74	A	941	TYR	0	-0.009	-0.056	19.412	0.630	0.630	0.000	0.000	0.000	0.000
75	A	942	GLY	0	0.050	0.038	21.964	0.036	0.036	0.000	0.000	0.000	0.000
76	A	943	GLY	0	0.029	0.002	21.958	0.883	0.883	0.000	0.000	0.000	0.000
77	A	944	PRO	0	0.052	0.026	23.029	-0.431	-0.431	0.000	0.000	0.000	0.000
78	A	945	LEU	0	-0.075	-0.022	25.804	-0.423	-0.423	0.000	0.000	0.000	0.000
79	A	946	CYS	0	-0.071	-0.040	26.926	-0.406	-0.406	0.000	0.000	0.000	0.000
80	A	947	GLU	-1	-0.865	-0.941	25.539	12.351	12.351	0.000	0.000	0.000	0.000
81	A	948	ASP	-1	-0.848	-0.922	27.150	10.345	10.345	0.000	0.000	0.000	0.000
82	A	949	PRO	0	-0.039	-0.026	25.041	-0.319	-0.319	0.000	0.000	0.000	0.000
83	A	950	TYR	0	-0.064	-0.049	23.380	-0.034	-0.034	0.000	0.000	0.000	0.000
84	A	951	GLY	0	0.055	0.046	30.110	-0.220	-0.220	0.000	0.000	0.000	0.000
85	A	952	SER	0	-0.013	-0.036	33.429	0.008	0.008	0.000	0.000	0.000	0.000
86	A	953	GLU	-1	-0.886	-0.921	36.314	8.078	8.078	0.000	0.000	0.000	0.000
87	A	954	VAL	0	0.020	0.012	30.572	-0.121	-0.121	0.000	0.000	0.000	0.000
88	A	955	GLN	0	-0.011	0.004	33.491	-0.208	-0.208	0.000	0.000	0.000	0.000
89	A	956	ALA	0	0.015	0.008	35.257	-0.117	-0.117	0.000	0.000	0.000	0.000
90	A	957	MET	0	-0.045	-0.020	35.619	-0.098	-0.098	0.000	0.000	0.000	0.000
91	A	958	THR	0	-0.002	-0.020	32.699	-0.015	-0.015	0.000	0.000	0.000	0.000
92	A	959	GLU	-1	-0.850	-0.909	35.442	7.487	7.487	0.000	0.000	0.000	0.000
93	A	960	LYS	1	0.762	0.863	38.599	-7.332	-7.332	0.000	0.000	0.000	0.000
94	A	961	LEU	0	0.004	-0.008	34.412	-0.101	-0.101	0.000	0.000	0.000	0.000
95	A	962	LEU	0	-0.015	-0.004	35.540	0.005	0.005	0.000	0.000	0.000	0.000
96	A	963	LYS	1	0.901	0.940	38.095	-7.237	-7.237	0.000	0.000	0.000	0.000
97	A	964	GLU	-1	-0.834	-0.890	40.708	6.961	6.961	0.000	0.000	0.000	0.000
98	A	965	ALA	0	-0.042	-0.024	37.416	-0.071	-0.071	0.000	0.000	0.000	0.000
99	A	966	ASP	-1	-0.857	-0.926	39.394	7.342	7.342	0.000	0.000	0.000	0.000
100	A	967	SER	0	-0.055	-0.023	41.904	-0.223	-0.223	0.000	0.000	0.000	0.000
101	A	968	ASP	-1	-0.773	-0.832	39.052	7.296	7.296	0.000	0.000	0.000	0.000
102	A	969	ARG	1	0.807	0.894	42.314	-6.718	-6.718	0.000	0.000	0.000	0.000
103	A	970	THR	0	-0.002	-0.010	40.343	-0.034	-0.034	0.000	0.000	0.000	0.000
104	A	971	LEU	0	-0.004	0.015	36.603	0.195	0.195	0.000	0.000	0.000	0.000
105	A	972	CYS	0	-0.031	-0.002	35.202	-0.106	-0.106	0.000	0.000	0.000	0.000
106	A	973	PHE	0	-0.021	-0.013	33.881	-0.038	-0.038	0.000	0.000	0.000	0.000
107	A	974	ASN	0	0.006	-0.011	39.235	-0.126	-0.126	0.000	0.000	0.000	0.000
108	A	975	ASN	0	-0.022	-0.018	40.761	-0.033	-0.033	0.000	0.000	0.000	0.000
109	A	976	PHE	0	0.012	-0.008	35.050	-0.021	-0.021	0.000	0.000	0.000	0.000
110	A	977	GLN	0	-0.045	-0.011	40.387	-0.135	-0.135	0.000	0.000	0.000	0.000
111	A	978	ASP	-1	-0.834	-0.887	41.139	6.751	6.751	0.000	0.000	0.000	0.000
112	A	979	PRO	0	-0.016	-0.026	42.236	0.112	0.112	0.000	0.000	0.000	0.000
113	A	980	CYS	0	0.040	0.039	38.190	0.147	0.147	0.000	0.000	0.000	0.000
114	A	981	PRO	0	-0.061	-0.015	36.963	-0.132	-0.132	0.000	0.000	0.000	0.000
115	A	982	GLN	0	-0.018	-0.032	37.588	0.207	0.207	0.000	0.000	0.000	0.000
116	A	983	LEU	0	-0.045	0.002	33.760	-0.131	-0.131	0.000	0.000	0.000	0.000
117	A	984	THR	0	0.033	0.015	38.184	0.004	0.004	0.000	0.000	0.000	0.000
118	A	985	LYS	1	0.952	0.961	39.287	-6.638	-6.638	0.000	0.000	0.000	0.000
119	A	986	GLU	-1	-0.855	-0.923	39.665	7.028	7.028	0.000	0.000	0.000	0.000
120	A	987	GLN	0	0.033	0.001	37.219	0.086	0.086	0.000	0.000	0.000	0.000
121	A	988	VAL	0	0.034	0.016	34.603	0.214	0.214	0.000	0.000	0.000	0.000
122	A	989	ALA	0	-0.042	-0.026	34.915	0.226	0.226	0.000	0.000	0.000	0.000
123	A	990	MET	0	-0.027	-0.017	36.003	0.139	0.139	0.000	0.000	0.000	0.000
124	A	991	CYS	0	-0.019	0.000	31.181	0.148	0.148	0.000	0.000	0.000	0.000
125	A	992	LYS	1	0.837	0.934	30.924	-8.429	-8.429	0.000	0.000	0.000	0.000
126	A	993	GLY	0	0.023	0.017	29.468	-0.160	-0.160	0.000	0.000	0.000	0.000
127	A	994	PHE	0	-0.011	-0.005	27.355	0.082	0.082	0.000	0.000	0.000	0.000
128	A	995	ASP	-1	-0.774	-0.858	23.165	12.385	12.385	0.000	0.000	0.000	0.000
129	A	996	TYR	0	-0.004	-0.032	23.452	-0.103	-0.103	0.000	0.000	0.000	0.000
130	A	997	GLY	0	0.023	0.030	20.606	0.203	0.203	0.000	0.000	0.000	0.000
131	A	998	ASP	-1	-0.810	-0.879	20.505	11.763	11.763	0.000	0.000	0.000	0.000
132	A	999	LYS	1	0.720	0.845	19.732	-12.501	-12.501	0.000	0.000	0.000	0.000
133	A	1000	THR	0	-0.105	-0.072	24.024	-0.395	-0.395	0.000	0.000	0.000	0.000
134	A	1001	LEU	0	0.007	0.018	26.813	-0.454	-0.454	0.000	0.000	0.000	0.000
135	A	1002	LYS	1	0.846	0.920	28.498	-8.074	-8.074	0.000	0.000	0.000	0.000
136	A	1003	LEU	0	0.023	0.008	28.944	0.042	0.042	0.000	0.000	0.000	0.000
137	A	1004	PRO	0	0.010	0.000	31.329	-0.263	-0.263	0.000	0.000	0.000	0.000
138	A	1005	CYS	0	-0.061	-0.013	34.304	-0.169	-0.169	0.000	0.000	0.000	0.000
139	A	1006	GLY	0	0.005	0.020	35.670	-0.241	-0.241	0.000	0.000	0.000	0.000
140	A	1007	PRO	0	-0.085	-0.053	34.363	0.175	0.175	0.000	0.000	0.000	0.000
141	A	1008	LEU	0	0.030	0.021	29.994	-0.155	-0.155	0.000	0.000	0.000	0.000
142	A	1009	PRO	0	-0.043	-0.014	34.124	-0.011	-0.011	0.000	0.000	0.000	0.000
143	A	1010	TRP	0	0.038	0.012	30.403	0.251	0.251	0.000	0.000	0.000	0.000
144	A	1011	PRO	0	0.005	0.005	34.030	-0.247	-0.247	0.000	0.000	0.000	0.000
145	A	1012	ALA	0	0.012	-0.015	37.040	0.023	0.023	0.000	0.000	0.000	0.000
146	A	1013	GLY	0	0.041	0.021	39.808	0.010	0.010	0.000	0.000	0.000	0.000
147	A	1014	LEU	0	-0.078	-0.019	32.329	0.070	0.070	0.000	0.000	0.000	0.000
148	A	1015	PRO	0	0.024	0.019	34.596	-0.119	-0.119	0.000	0.000	0.000	0.000
149	A	1016	GLU	-1	-0.816	-0.902	34.799	7.346	7.346	0.000	0.000	0.000	0.000
150	A	1017	PRO	0	-0.025	-0.004	31.115	0.026	0.026	0.000	0.000	0.000	0.000
151	A	1018	GLY	0	0.013	-0.007	32.609	-0.195	-0.195	0.000	0.000	0.000	0.000
152	A	1019	TYR	0	-0.066	-0.032	32.363	-0.126	-0.126	0.000	0.000	0.000	0.000
153	A	1020	VAL	0	0.002	0.002	28.611	0.267	0.267	0.000	0.000	0.000	0.000
154	A	1021	PRO	0	-0.062	-0.021	28.136	-0.200	-0.200	0.000	0.000	0.000	0.000
155	A	1022	LYS	1	0.850	0.900	29.527	-8.206	-8.206	0.000	0.000	0.000	0.000
156	A	1023	THR	0	-0.037	-0.045	29.679	0.099	0.099	0.000	0.000	0.000	0.000
157	A	1024	ASN	0	0.006	0.017	24.084	-0.013	-0.013	0.000	0.000	0.000	0.000
158	A	1025	PRO	0	0.057	0.041	24.971	0.373	0.373	0.000	0.000	0.000	0.000
159	A	1026	LEU	0	0.015	-0.006	23.313	0.111	0.111	0.000	0.000	0.000	0.000
160	A	1027	HIS	0	0.027	0.039	18.428	0.171	0.171	0.000	0.000	0.000	0.000
161	A	1028	GLY	0	0.046	0.023	19.672	-0.462	-0.462	0.000	0.000	0.000	0.000
162	A	1029	ARG	1	0.770	0.880	17.017	-14.687	-14.687	0.000	0.000	0.000	0.000
163	A	1030	TRP	0	-0.045	-0.032	19.874	-0.800	-0.800	0.000	0.000	0.000	0.000
164	A	1031	ILE	0	-0.014	0.002	20.316	0.602	0.602	0.000	0.000	0.000	0.000
165	A	1032	THR	0	-0.055	-0.056	23.471	-0.470	-0.470	0.000	0.000	0.000	0.000
166	A	1033	VAL	0	-0.002	0.001	25.642	0.059	0.059	0.000	0.000	0.000	0.000
167	A	1034	SER	0	-0.007	-0.007	29.233	-0.273	-0.273	0.000	0.000	0.000	0.000
168	A	1035	GLY	0	0.091	0.048	29.631	0.155	0.155	0.000	0.000	0.000	0.000
169	A	1036	GLY	0	0.032	0.020	26.356	0.184	0.184	0.000	0.000	0.000	0.000
170	A	1037	GLN	0	0.014	-0.012	24.428	0.240	0.240	0.000	0.000	0.000	0.000
171	A	1038	ALA	0	0.034	0.010	24.311	-0.205	-0.205	0.000	0.000	0.000	0.000
172	A	1039	ALA	0	0.019	0.020	26.270	-0.141	-0.141	0.000	0.000	0.000	0.000
173	A	1040	PHE	0	0.036	0.009	29.874	-0.197	-0.197	0.000	0.000	0.000	0.000
174	A	1041	ILE	0	0.006	0.011	24.792	-0.202	-0.202	0.000	0.000	0.000	0.000
175	A	1042	LYS	1	0.926	0.975	28.443	-10.796	-10.796	0.000	0.000	0.000	0.000
176	A	1043	GLU	-1	-0.835	-0.910	30.566	8.541	8.541	0.000	0.000	0.000	0.000
177	A	1044	ALA	0	-0.009	0.000	31.057	-0.208	-0.208	0.000	0.000	0.000	0.000
178	A	1045	ILE	0	-0.015	-0.019	27.486	-0.136	-0.136	0.000	0.000	0.000	0.000
179	A	1046	LYS	1	0.798	0.882	32.135	-8.855	-8.855	0.000	0.000	0.000	0.000
180	A	1047	SER	0	-0.011	0.011	35.444	-0.300	-0.300	0.000	0.000	0.000	0.000
181	A	1048	GLY	0	-0.022	-0.003	35.283	-0.211	-0.211	0.000	0.000	0.000	0.000
182	A	1049	MET	0	-0.075	-0.023	34.980	0.270	0.270	0.000	0.000	0.000	0.000
183	A	1050	LEU	0	0.000	-0.013	32.722	-0.059	-0.059	0.000	0.000	0.000	0.000
184	A	1051	GLY	0	0.012	-0.002	35.769	0.099	0.099	0.000	0.000	0.000	0.000
185	A	1052	ALA	0	0.032	0.012	34.309	0.143	0.143	0.000	0.000	0.000	0.000
186	A	1053	ALA	0	-0.020	-0.004	34.852	0.138	0.138	0.000	0.000	0.000	0.000
187	A	1054	GLU	-1	-0.804	-0.913	36.447	8.179	8.179	0.000	0.000	0.000	0.000
188	A	1055	ALA	0	0.004	0.009	31.386	0.154	0.154	0.000	0.000	0.000	0.000
189	A	1056	ASN	0	0.015	-0.006	31.032	0.517	0.517	0.000	0.000	0.000	0.000
190	A	1057	LYS	1	0.876	0.932	32.336	-7.991	-7.991	0.000	0.000	0.000	0.000
191	A	1058	ILE	0	0.001	0.000	30.382	0.069	0.069	0.000	0.000	0.000	0.000
192	A	1059	VAL	0	0.011	0.022	27.053	0.221	0.221	0.000	0.000	0.000	0.000
193	A	1060	ALA	0	0.035	0.013	29.531	0.105	0.105	0.000	0.000	0.000	0.000
194	A	1061	ASP	-1	-0.840	-0.885	31.537	8.305	8.305	0.000	0.000	0.000	0.000
195	A	1062	THR	0	-0.057	-0.039	29.001	0.089	0.089	0.000	0.000	0.000	0.000
196	A	1063	ASP	-1	-0.763	-0.849	24.990	11.797	11.797	0.000	0.000	0.000	0.000
197	A	1064	HIS	0	-0.045	-0.033	23.662	-0.143	-0.143	0.000	0.000	0.000	0.000
198	A	1065	HIS	0	0.011	0.006	22.491	0.180	0.180	0.000	0.000	0.000	0.000
199	A	1066	GLN	0	-0.031	-0.008	26.565	-0.606	-0.606	0.000	0.000	0.000	0.000
200	A	1067	THR	0	0.007	-0.004	27.230	-0.106	-0.106	0.000	0.000	0.000	0.000
201	A	1068	GLY	0	0.024	0.017	24.608	0.237	0.237	0.000	0.000	0.000	0.000
202	A	1069	GLY	0	0.019	-0.011	20.805	0.127	0.127	0.000	0.000	0.000	0.000
203	A	1070	MET	0	0.027	0.028	20.384	-0.719	-0.719	0.000	0.000	0.000	0.000
204	A	1071	TYR	0	-0.048	-0.022	14.686	-0.339	-0.339	0.000	0.000	0.000	0.000
205	A	1072	LEU	0	-0.044	-0.014	18.362	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	1073	ARG	1	0.747	0.862	13.425	-18.525	-18.525	0.000	0.000	0.000	0.000
207	A	1074	ILE	0	0.014	0.001	16.869	-0.053	-0.053	0.000	0.000	0.000	0.000
208	A	1075	ASN	0	0.002	-0.003	14.062	-0.450	-0.450	0.000	0.000	0.000	0.000
209	A	1076	GLN	0	0.022	-0.020	17.766	-0.082	-0.082	0.000	0.000	0.000	0.000
210	A	1077	PHE	0	-0.042	-0.019	21.220	-0.078	-0.078	0.000	0.000	0.000	0.000
211	A	1078	GLY	0	0.056	0.025	22.988	-0.140	-0.140	0.000	0.000	0.000	0.000
212	A	1079	ASP	-1	-0.786	-0.905	26.023	9.957	9.957	0.000	0.000	0.000	0.000
213	A	1080	VAL	0	-0.024	-0.002	20.039	0.006	0.006	0.000	0.000	0.000	0.000
214	A	1081	CYS	0	-0.012	-0.006	19.839	-0.116	-0.116	0.000	0.000	0.000	0.000
215	A	1082	THR	0	-0.015	-0.008	12.877	0.020	0.020	0.000	0.000	0.000	0.000
216	A	1083	VAL	0	-0.028	-0.015	15.778	-0.371	-0.371	0.000	0.000	0.000	0.000
217	A	1084	ASP	-1	-0.784	-0.881	12.014	18.576	18.576	0.000	0.000	0.000	0.000
218	A	1085	ALA	0	-0.009	-0.006	14.335	-0.796	-0.796	0.000	0.000	0.000	0.000
219	A	1086	SER	0	0.003	-0.007	15.013	1.013	1.013	0.000	0.000	0.000	0.000
220	A	1087	VAL	0	0.088	0.040	12.105	-0.534	-0.534	0.000	0.000	0.000	0.000
221	A	1088	ALA	0	-0.019	0.007	15.512	-0.018	-0.018	0.000	0.000	0.000	0.000
222	A	1089	LYS	1	0.781	0.913	18.781	-12.398	-12.398	0.000	0.000	0.000	0.000
223	A	1090	PHE	0	0.002	-0.001	17.189	-0.474	-0.474	0.000	0.000	0.000	0.000
224	A	1091	ALA	0	0.028	0.019	16.129	0.794	0.794	0.000	0.000	0.000	0.000
225	A	1092	ARG	1	0.787	0.853	12.955	-13.956	-13.956	0.000	0.000	0.000	0.000
226	A	1093	ALA	0	0.057	0.035	9.711	-0.626	-0.626	0.000	0.000	0.000	0.000
227	A	1094	LYS	1	0.772	0.873	7.776	-21.861	-21.861	0.000	0.000	0.000	0.000
228	A	1095	ARG	1	0.680	0.780	11.767	-15.512	-15.512	0.000	0.000	0.000	0.000
229	A	1096	THR	0	0.018	0.007	14.621	-0.055	-0.055	0.000	0.000	0.000	0.000
230	A	1097	TRP	0	0.019	0.022	16.780	-0.350	-0.350	0.000	0.000	0.000	0.000
231	A	1098	LYS	1	0.854	0.895	20.581	-9.935	-9.935	0.000	0.000	0.000	0.000
232	A	1099	SER	0	0.017	0.015	23.889	-0.162	-0.162	0.000	0.000	0.000	0.000
233	A	1100	GLY	0	0.034	0.011	27.326	-0.159	-0.159	0.000	0.000	0.000	0.000
234	A	1101	HIS	1	0.813	0.896	25.472	-9.862	-9.862	0.000	0.000	0.000	0.000
235	A	1102	TYR	0	0.033	-0.001	25.441	0.267	0.267	0.000	0.000	0.000	0.000
236	A	1103	PHE	0	-0.041	-0.028	20.177	0.332	0.332	0.000	0.000	0.000	0.000
237	A	1104	TYR	0	-0.031	-0.025	19.763	-0.223	-0.223	0.000	0.000	0.000	0.000
238	A	1105	GLU	-1	-0.782	-0.854	18.364	14.529	14.529	0.000	0.000	0.000	0.000
239	A	1106	PRO	0	0.017	0.022	17.555	-0.445	-0.445	0.000	0.000	0.000	0.000
240	A	1107	LEU	0	-0.009	-0.002	19.206	0.555	0.555	0.000	0.000	0.000	0.000
241	A	1108	VAL	0	-0.023	-0.013	18.028	0.021	0.021	0.000	0.000	0.000	0.000
242	A	1109	SER	0	-0.050	-0.058	20.650	0.016	0.016	0.000	0.000	0.000	0.000
243	A	1110	GLY	0	-0.005	0.005	23.071	-0.351	-0.351	0.000	0.000	0.000	0.000
244	A	1111	GLY	0	-0.035	-0.004	24.306	-0.290	-0.290	0.000	0.000	0.000	0.000
245	A	1112	ASN	0	-0.034	-0.028	23.496	1.015	1.015	0.000	0.000	0.000	0.000
246	A	1113	LEU	0	0.004	0.011	23.810	-0.500	-0.500	0.000	0.000	0.000	0.000
247	A	1114	LEU	0	-0.005	-0.008	24.026	0.392	0.392	0.000	0.000	0.000	0.000
248	A	1115	GLY	0	0.031	0.006	25.212	-0.411	-0.411	0.000	0.000	0.000	0.000
249	A	1116	VAL	0	-0.047	0.003	25.433	0.271	0.271	0.000	0.000	0.000	0.000
250	A	1117	TRP	0	0.048	0.021	23.016	-0.247	-0.247	0.000	0.000	0.000	0.000
251	A	1118	VAL	0	0.007	0.005	26.689	0.043	0.043	0.000	0.000	0.000	0.000
252	A	1119	LEU	0	-0.012	-0.008	25.450	0.047	0.047	0.000	0.000	0.000	0.000
253	A	1120	PRO	0	-0.001	0.001	29.700	-0.073	-0.073	0.000	0.000	0.000	0.000
254	A	1121	GLU	-1	-0.798	-0.877	32.567	7.684	7.684	0.000	0.000	0.000	0.000
255	A	1122	GLU	-1	-0.747	-0.822	31.402	9.116	9.116	0.000	0.000	0.000	0.000
256	A	1123	TYR	0	0.002	-0.006	30.635	0.163	0.163	0.000	0.000	0.000	0.000
257	A	1124	ARG	1	0.760	0.843	30.950	-7.871	-7.871	0.000	0.000	0.000	0.000
258	A	1125	LYN	0	0.011	0.041	23.068	0.048	0.048	0.000	0.000	0.000	0.000
259	A	1126	ILE	0	0.005	-0.020	29.342	-0.122	-0.122	0.000	0.000	0.000	0.000
260	A	1127	GLY	0	0.026	0.003	28.841	0.152	0.152	0.000	0.000	0.000	0.000
261	A	1128	PHE	0	-0.023	-0.017	29.034	-0.277	-0.277	0.000	0.000	0.000	0.000
262	A	1129	PHE	0	0.029	0.001	23.401	0.341	0.341	0.000	0.000	0.000	0.000
263	A	1130	TRP	0	0.010	0.013	28.616	-0.241	-0.241	0.000	0.000	0.000	0.000
264	A	1131	GLU	-1	-0.711	-0.798	28.709	9.644	9.644	0.000	0.000	0.000	0.000
265	A	1132	MET	0	0.024	0.016	28.315	-0.374	-0.374	0.000	0.000	0.000	0.000
266	A	1133	GLU	-1	-0.795	-0.898	28.096	10.027	10.027	0.000	0.000	0.000	0.000
267	A	1134	SER	0	-0.049	-0.059	31.509	-0.284	-0.284	0.000	0.000	0.000	0.000
268	A	1135	GLY	0	0.031	0.006	33.406	-0.277	-0.277	0.000	0.000	0.000	0.000
269	A	1136	ARG	1	0.888	0.925	32.192	-8.936	-8.936	0.000	0.000	0.000	0.000
270	A	1137	CYS	0	-0.021	0.001	32.662	0.307	0.307	0.000	0.000	0.000	0.000
271	A	1138	PHE	0	0.019	0.012	30.393	-0.151	-0.151	0.000	0.000	0.000	0.000
272	A	1139	ARG	1	0.802	0.881	31.667	-7.389	-7.389	0.000	0.000	0.000	0.000
273	A	1140	ILE	0	-0.015	-0.012	27.124	0.073	0.073	0.000	0.000	0.000	0.000
274	A	1141	GLU	-1	-0.707	-0.827	30.912	8.084	8.084	0.000	0.000	0.000	0.000
275	A	1142	ARG	1	0.837	0.895	22.059	-11.226	-11.226	0.000	0.000	0.000	0.000
276	A	1143	ARG	1	0.803	0.879	29.252	-7.934	-7.934	0.000	0.000	0.000	0.000
277	A	1144	ALA	0	0.008	0.002	28.595	0.142	0.142	0.000	0.000	0.000	0.000
278	A	1145	PHE	0	-0.005	-0.007	30.719	-0.219	-0.219	0.000	0.000	0.000	0.000
279	A	1146	PRO	0	0.020	0.019	32.986	0.209	0.209	0.000	0.000	0.000	0.000
280	A	1147	VAL	0	0.002	-0.016	34.883	-0.229	-0.229	0.000	0.000	0.000	0.000
281	A	1148	GLY	0	0.022	0.015	35.895	0.136	0.136	0.000	0.000	0.000	0.000
282	A	1149	PRO	0	-0.023	-0.008	35.151	-0.029	-0.029	0.000	0.000	0.000	0.000
283	A	1150	TYR	0	0.037	0.025	31.529	0.264	0.264	0.000	0.000	0.000	0.000
284	A	1151	THR	0	-0.020	-0.013	29.243	-0.260	-0.260	0.000	0.000	0.000	0.000
285	A	1152	PHE	0	0.023	0.010	29.386	0.347	0.347	0.000	0.000	0.000	0.000
286	A	1153	MET	0	-0.019	-0.009	24.253	-0.035	-0.035	0.000	0.000	0.000	0.000
287	A	1154	ARG	1	0.791	0.889	29.325	-8.079	-8.079	0.000	0.000	0.000	0.000
288	A	1155	GLN	0	0.044	0.033	25.731	0.305	0.305	0.000	0.000	0.000	0.000
289	A	1156	ALA	0	-0.015	-0.012	29.604	-0.132	-0.132	0.000	0.000	0.000	0.000
290	A	1157	THR	0	-0.013	-0.026	29.279	0.013	0.013	0.000	0.000	0.000	0.000
291	A	1158	GLU	-1	-0.793	-0.880	32.046	7.549	7.549	0.000	0.000	0.000	0.000
292	A	1159	VAL	0	0.010	0.004	34.449	0.145	0.145	0.000	0.000	0.000	0.000
293	A	1160	GLY	0	-0.005	0.007	36.535	-0.042	-0.042	0.000	0.000	0.000	0.000
294	A	1161	GLY	0	0.000	0.001	40.028	-0.142	-0.142	0.000	0.000	0.000	0.000
295	A	1162	LYS	1	0.795	0.896	34.042	-8.671	-8.671	0.000	0.000	0.000	0.000
296	A	1163	ILE	0	0.000	-0.005	36.152	0.200	0.200	0.000	0.000	0.000	0.000
297	A	1164	SER	0	-0.022	-0.015	31.990	-0.141	-0.141	0.000	0.000	0.000	0.000
298	A	1165	PHE	0	-0.031	-0.017	32.580	0.218	0.218	0.000	0.000	0.000	0.000
299	A	1166	VAL	0	-0.045	-0.018	26.589	0.128	0.128	0.000	0.000	0.000	0.000
300	A	1167	PHE	0	0.012	0.003	29.735	-0.054	-0.054	0.000	0.000	0.000	0.000
301	A	1168	TYR	0	0.007	-0.013	23.290	0.378	0.378	0.000	0.000	0.000	0.000
302	A	1169	VAL	0	0.019	0.019	26.661	-0.361	-0.361	0.000	0.000	0.000	0.000
303	A	1170	LYS	1	0.812	0.894	23.820	-10.778	-10.778	0.000	0.000	0.000	0.000
304	A	1171	VAL	0	0.008	0.013	21.789	-0.239	-0.239	0.000	0.000	0.000	0.000
305	A	1172	SER	0	-0.015	-0.011	20.100	-0.157	-0.157	0.000	0.000	0.000	0.000
306	A	1173	ASN	0	0.067	0.018	22.422	-0.038	-0.038	0.000	0.000	0.000	0.000
307	A	1174	ASP	-1	-0.866	-0.916	17.111	15.608	15.608	0.000	0.000	0.000	0.000
308	A	1175	PRO	0	-0.021	-0.001	15.305	-0.009	-0.009	0.000	0.000	0.000	0.000
309	A	1176	GLU	-1	-0.835	-0.911	14.073	17.711	17.711	0.000	0.000	0.000	0.000
310	A	1177	SER	0	-0.061	-0.062	10.394	1.204	1.204	0.000	0.000	0.000	0.000
311	A	1178	ASP	-1	-0.856	-0.901	8.917	21.047	21.047	0.000	0.000	0.000	0.000
312	A	1179	PRO	0	-0.018	-0.015	10.997	-0.164	-0.164	0.000	0.000	0.000	0.000
313	A	1180	ILE	0	0.000	0.009	9.134	1.081	1.081	0.000	0.000	0.000	0.000
314	A	1181	PRO	0	-0.008	-0.002	11.802	-1.062	-1.062	0.000	0.000	0.000	0.000
315	A	1182	LEU	0	0.000	0.012	14.713	0.026	0.026	0.000	0.000	0.000	0.000
316	A	1183	GLN	0	-0.072	-0.055	17.088	-0.028	-0.028	0.000	0.000	0.000	0.000
317	A	1184	SER	0	-0.033	-0.032	19.368	-0.202	-0.202	0.000	0.000	0.000	0.000
318	A	1185	ARG	1	0.807	0.883	20.801	-11.651	-11.651	0.000	0.000	0.000	0.000
319	A	1186	ASP	-1	-0.719	-0.808	24.273	9.706	9.706	0.000	0.000	0.000	0.000
320	A	1187	TYR	0	-0.046	-0.010	27.352	-0.530	-0.530	0.000	0.000	0.000	0.000
321	A	1188	THR	0	0.034	0.010	26.216	-0.138	-0.138	0.000	0.000	0.000	0.000
322	A	1189	ALA	0	0.011	0.013	27.518	-0.279	-0.279	0.000	0.000	0.000	0.000
323	A	1190	LEU	0	0.011	0.004	29.332	-0.275	-0.275	0.000	0.000	0.000	0.000
324	A	1191	ALA	0	0.030	0.010	31.808	-0.275	-0.275	0.000	0.000	0.000	0.000
325	A	1192	GLY	0	-0.010	-0.010	32.100	-0.227	-0.227	0.000	0.000	0.000	0.000
326	A	1193	ARG	1	0.887	0.953	33.424	-7.279	-7.279	0.000	0.000	0.000	0.000
327	A	1194	ASP	-1	-0.765	-0.882	34.310	8.258	8.258	0.000	0.000	0.000	0.000
328	A	1195	ASN	0	-0.020	-0.013	35.561	-0.062	-0.062	0.000	0.000	0.000	0.000
329	A	1196	ALA	0	0.001	0.010	35.571	-0.209	-0.209	0.000	0.000	0.000	0.000
330	A	1197	PRO	0	-0.024	-0.008	37.525	0.023	0.023	0.000	0.000	0.000	0.000
331	A	1198	THR	0	0.037	0.002	38.439	0.120	0.120	0.000	0.000	0.000	0.000
332	A	1199	ASN	0	-0.034	-0.025	39.836	0.002	0.002	0.000	0.000	0.000	0.000
333	A	1200	LEU	0	0.013	0.003	41.728	-0.125	-0.125	0.000	0.000	0.000	0.000
334	A	1201	GLY	0	-0.019	0.001	43.663	-0.132	-0.132	0.000	0.000	0.000	0.000
335	A	1202	LYS	1	0.850	0.924	41.316	-6.910	-6.910	0.000	0.000	0.000	0.000
336	A	1203	PRO	0	0.005	0.001	40.489	0.145	0.145	0.000	0.000	0.000	0.000
337	A	1204	TYR	0	0.026	-0.003	32.573	-0.004	-0.004	0.000	0.000	0.000	0.000
338	A	1205	PRO	0	-0.030	0.005	35.567	0.058	0.058	0.000	0.000	0.000	0.000
339	A	1206	THR	0	-0.034	-0.029	30.259	0.096	0.096	0.000	0.000	0.000	0.000
340	A	1207	LEU	0	-0.036	-0.018	31.839	-0.090	-0.090	0.000	0.000	0.000	0.000
341	A	1208	ALA	0	-0.001	0.009	30.719	0.286	0.286	0.000	0.000	0.000	0.000
342	A	1209	LYS	1	0.823	0.865	28.777	-8.424	-8.424	0.000	0.000	0.000	0.000
343	A	1210	ASP	-1	-0.777	-0.861	23.392	10.933	10.933	0.000	0.000	0.000	0.000
344	A	1211	LEU	0	-0.020	-0.023	22.789	-0.059	-0.059	0.000	0.000	0.000	0.000
345	A	1212	ASP	-1	-0.698	-0.834	19.105	12.913	12.913	0.000	0.000	0.000	0.000
346	A	1213	TYR	0	-0.010	0.010	21.266	0.352	0.352	0.000	0.000	0.000	0.000
347	A	1214	PRO	0	-0.012	-0.012	22.739	-0.087	-0.087	0.000	0.000	0.000	0.000
348	A	1215	LYS	1	0.861	0.923	15.953	-14.523	-14.523	0.000	0.000	0.000	0.000
349	A	1216	LYS	1	0.931	0.955	20.094	-11.197	-11.197	0.000	0.000	0.000	0.000
350	A	1217	ARG	1	0.801	0.883	17.582	-12.912	-12.912	0.000	0.000	0.000	0.000
351	A	1218	ASP	-1	-0.763	-0.855	15.885	14.512	14.512	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:868:GLU)