FMO DATABASE

FMODB ID: LL539

Calculation Name: 1VPR-A-Xray315

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: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	353
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-5730835.58041
FMO2-HF: Nuclear repulsion	5592922.236869
FMO2-HF: Total energy	-137913.343541
FMO2-MP2: Total energy	-138312.1222

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:867:ACE )

Summations of interaction energy for fragment #1(A:867:ACE )

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.
7.471	-1.493	16.338	-4.529	-2.849	-0.039

Interaction energy analysis for fragmet #1(A:867:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.003 / q_NPA : -0.001

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	869	LYS	1	0.865	0.916	3.735	1.867	2.509	-0.007	-0.237	-0.399	0.000
4	A	870	GLY	0	-0.010	-0.004	6.691	0.384	0.384	0.000	0.000	0.000	0.000
5	A	871	PHE	0	-0.060	-0.029	5.205	0.402	0.402	0.000	0.000	0.000	0.000
6	A	872	GLU	-1	-0.739	-0.831	4.627	0.189	0.098	0.000	-0.031	0.121	0.000
7	A	873	ALA	0	-0.014	-0.004	2.000	2.032	-1.639	13.858	-8.545	-1.642	-0.018
8	A	874	GLY	0	0.069	0.012	2.151	2.413	-4.102	2.455	4.559	-0.500	-0.020
9	A	875	ASP	-1	-0.934	-0.988	3.545	1.435	1.921	0.028	-0.204	-0.309	-0.001
10	A	876	ASN	0	-0.032	-0.020	5.972	-0.571	-0.571	0.000	0.000	0.000	0.000
11	A	877	LYS	1	0.978	0.975	9.113	-0.372	-0.372	0.000	0.000	0.000	0.000
12	A	878	LEU	0	-0.017	-0.003	11.089	-0.076	-0.076	0.000	0.000	0.000	0.000
13	A	879	GLY	0	0.010	0.006	12.018	-0.072	-0.072	0.000	0.000	0.000	0.000
14	A	880	GLY	0	0.000	0.009	10.372	0.125	0.125	0.000	0.000	0.000	0.000
15	A	881	ALA	0	0.015	0.003	8.766	-0.078	-0.078	0.000	0.000	0.000	0.000
16	A	882	LEU	0	-0.010	-0.013	7.974	0.137	0.137	0.000	0.000	0.000	0.000
17	A	883	ASN	0	0.068	0.032	3.648	-0.258	-0.211	0.002	-0.031	-0.019	0.000
18	A	884	ALA	0	-0.005	-0.017	4.009	-0.139	-0.096	0.000	-0.017	-0.027	0.000
19	A	885	LYS	1	0.844	0.917	3.756	-0.067	0.028	0.002	-0.023	-0.074	0.000
20	A	886	HIS	0	-0.071	-0.021	7.543	-0.167	-0.167	0.000	0.000	0.000	0.000
21	A	887	VAL	0	-0.025	-0.017	8.811	-0.042	-0.042	0.000	0.000	0.000	0.000
22	A	888	GLU	-1	-0.818	-0.883	8.911	-0.470	-0.470	0.000	0.000	0.000	0.000
23	A	889	LYS	1	0.926	0.967	11.274	-0.080	-0.080	0.000	0.000	0.000	0.000
24	A	890	TYR	0	-0.127	-0.109	13.795	0.012	0.012	0.000	0.000	0.000	0.000
25	A	891	GLY	0	0.030	0.009	15.933	-0.012	-0.012	0.000	0.000	0.000	0.000
26	A	892	ASP	-1	-0.928	-0.971	14.582	-0.304	-0.304	0.000	0.000	0.000	0.000
27	A	893	ASN	0	-0.001	0.009	16.138	-0.016	-0.016	0.000	0.000	0.000	0.000
28	A	894	PHE	0	-0.008	-0.006	11.096	0.015	0.015	0.000	0.000	0.000	0.000
29	A	895	LYS	1	0.911	0.951	11.163	0.161	0.161	0.000	0.000	0.000	0.000
30	A	896	ASN	0	0.002	-0.010	10.813	-0.033	-0.033	0.000	0.000	0.000	0.000
31	A	897	GLY	0	0.048	0.043	9.748	0.064	0.064	0.000	0.000	0.000	0.000
32	A	898	MET	0	-0.075	-0.043	10.613	0.108	0.108	0.000	0.000	0.000	0.000
33	A	899	HIS	0	-0.008	0.022	14.044	-0.027	-0.027	0.000	0.000	0.000	0.000
34	A	900	LYS	1	0.763	0.856	15.657	0.109	0.109	0.000	0.000	0.000	0.000
35	A	901	PRO	0	0.022	0.028	18.788	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	902	GLU	-1	-0.823	-0.910	20.659	-0.086	-0.086	0.000	0.000	0.000	0.000
37	A	903	PHE	0	-0.031	-0.031	22.894	0.006	0.006	0.000	0.000	0.000	0.000
38	A	904	HIS	0	-0.002	-0.010	26.790	0.001	0.001	0.000	0.000	0.000	0.000
39	A	905	GLU	-1	-0.865	-0.931	30.194	-0.040	-0.040	0.000	0.000	0.000	0.000
40	A	906	ASP	-1	-0.918	-0.964	32.325	-0.020	-0.020	0.000	0.000	0.000	0.000
41	A	907	GLY	0	0.059	0.014	31.886	0.002	0.002	0.000	0.000	0.000	0.000
42	A	908	LEU	0	-0.015	-0.014	26.334	0.000	0.000	0.000	0.000	0.000	0.000
43	A	909	HIS	0	-0.033	0.012	30.100	0.003	0.003	0.000	0.000	0.000	0.000
44	A	910	LYS	1	0.894	0.977	32.531	0.019	0.019	0.000	0.000	0.000	0.000
45	A	911	PRO	0	-0.010	0.000	30.041	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	912	MET	0	-0.010	0.011	22.892	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	913	GLU	-1	-0.912	-0.967	24.781	-0.033	-0.033	0.000	0.000	0.000	0.000
48	A	914	VAL	0	-0.003	0.029	18.650	-0.009	-0.009	0.000	0.000	0.000	0.000
49	A	915	GLY	0	0.017	0.004	19.413	0.007	0.007	0.000	0.000	0.000	0.000
50	A	916	GLY	0	-0.014	-0.003	20.476	0.007	0.007	0.000	0.000	0.000	0.000
51	A	917	LYS	1	0.873	0.947	18.577	0.038	0.038	0.000	0.000	0.000	0.000
52	A	918	LYS	1	0.933	0.963	23.740	0.025	0.025	0.000	0.000	0.000	0.000
53	A	919	PHE	0	-0.027	-0.024	20.870	0.005	0.005	0.000	0.000	0.000	0.000
54	A	920	GLU	-1	-0.913	-0.969	26.822	0.003	0.003	0.000	0.000	0.000	0.000
55	A	921	SER	0	0.003	-0.052	28.603	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	922	GLY	0	0.086	0.023	26.233	0.000	0.000	0.000	0.000	0.000	0.000
57	A	923	PHE	0	0.028	0.004	25.448	0.002	0.002	0.000	0.000	0.000	0.000
58	A	924	HIS	0	0.009	0.056	25.957	0.004	0.004	0.000	0.000	0.000	0.000
59	A	925	TYR	0	-0.019	-0.029	17.871	0.004	0.004	0.000	0.000	0.000	0.000
60	A	926	LEU	0	0.004	-0.005	21.284	0.006	0.006	0.000	0.000	0.000	0.000
61	A	927	LEU	0	-0.049	-0.035	21.703	0.010	0.010	0.000	0.000	0.000	0.000
62	A	928	GLU	-1	-0.854	-0.888	18.766	0.041	0.041	0.000	0.000	0.000	0.000
63	A	929	CYS	0	-0.023	-0.019	17.361	0.008	0.008	0.000	0.000	0.000	0.000
64	A	930	HIS	0	-0.034	-0.041	17.290	0.019	0.019	0.000	0.000	0.000	0.000
65	A	931	GLU	-1	-0.861	-0.887	18.087	0.144	0.144	0.000	0.000	0.000	0.000
66	A	932	LEU	0	-0.044	-0.014	12.744	0.034	0.034	0.000	0.000	0.000	0.000
67	A	933	GLY	0	0.038	0.011	11.834	-0.021	-0.021	0.000	0.000	0.000	0.000
68	A	934	GLY	0	0.028	0.017	12.816	0.024	0.024	0.000	0.000	0.000	0.000
69	A	935	LYS	1	0.832	0.930	14.854	-0.186	-0.186	0.000	0.000	0.000	0.000
70	A	936	ASN	0	0.013	0.020	14.458	0.065	0.065	0.000	0.000	0.000	0.000
71	A	937	ALA	0	0.072	0.012	13.588	0.018	0.018	0.000	0.000	0.000	0.000
72	A	938	SER	0	-0.013	-0.002	14.607	0.028	0.028	0.000	0.000	0.000	0.000
73	A	939	GLY	0	0.042	0.025	16.177	-0.026	-0.026	0.000	0.000	0.000	0.000
74	A	940	GLY	0	-0.012	0.006	17.340	-0.030	-0.030	0.000	0.000	0.000	0.000
75	A	941	TYR	0	-0.010	-0.060	18.465	0.025	0.025	0.000	0.000	0.000	0.000
76	A	942	GLY	0	0.061	0.039	20.796	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	943	GLY	0	-0.018	-0.015	21.071	0.027	0.027	0.000	0.000	0.000	0.000
78	A	944	PRO	0	0.075	0.035	21.619	-0.013	-0.013	0.000	0.000	0.000	0.000
79	A	945	LEU	0	-0.074	-0.021	24.628	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	946	CYS	0	-0.010	-0.015	25.832	-0.014	-0.014	0.000	0.000	0.000	0.000
81	A	947	GLU	-1	-0.890	-0.942	25.016	0.153	0.153	0.000	0.000	0.000	0.000
82	A	948	ASP	-1	-0.890	-0.947	26.384	0.090	0.090	0.000	0.000	0.000	0.000
83	A	949	PRO	0	-0.068	-0.040	24.210	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	950	TYR	0	-0.051	-0.039	22.675	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	951	GLY	0	0.092	0.076	29.008	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	952	SER	0	0.012	-0.014	32.085	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	953	GLU	-1	-0.932	-0.967	34.821	0.053	0.053	0.000	0.000	0.000	0.000
88	A	954	VAL	0	0.036	0.018	29.966	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	955	GLN	0	-0.009	0.001	33.085	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	956	ALA	0	0.018	0.015	34.615	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	957	MET	0	-0.049	-0.023	35.023	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	958	THR	0	0.002	-0.016	32.476	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	959	GLU	-1	-0.836	-0.894	35.097	0.028	0.028	0.000	0.000	0.000	0.000
94	A	960	LYS	1	0.817	0.896	38.168	-0.035	-0.035	0.000	0.000	0.000	0.000
95	A	961	LEU	0	0.016	0.005	34.305	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	962	LEU	0	0.002	-0.006	35.571	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	963	LYS	1	0.858	0.922	37.956	-0.031	-0.031	0.000	0.000	0.000	0.000
98	A	964	GLU	-1	-0.888	-0.937	40.371	0.030	0.030	0.000	0.000	0.000	0.000
99	A	965	ALA	0	-0.050	-0.032	37.779	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	966	ASP	-1	-0.908	-0.938	39.718	0.018	0.018	0.000	0.000	0.000	0.000
101	A	967	SER	0	-0.101	-0.054	42.528	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	968	ASP	-1	-0.789	-0.848	39.726	0.023	0.023	0.000	0.000	0.000	0.000
103	A	969	ARG	1	0.924	0.969	42.762	-0.016	-0.016	0.000	0.000	0.000	0.000
104	A	970	THR	0	-0.021	-0.035	40.638	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	971	LEU	0	-0.005	0.005	37.150	0.001	0.001	0.000	0.000	0.000	0.000
106	A	972	CYS	0	-0.027	0.002	36.355	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	973	PHE	0	0.016	-0.005	35.424	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	974	ASN	0	-0.017	-0.026	40.597	0.000	0.000	0.000	0.000	0.000	0.000
109	A	975	ASN	0	-0.025	-0.024	41.566	0.001	0.001	0.000	0.000	0.000	0.000
110	A	976	PHE	0	-0.004	-0.016	35.843	0.000	0.000	0.000	0.000	0.000	0.000
111	A	977	GLN	0	-0.036	-0.004	41.452	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	978	ASP	-1	-0.834	-0.875	42.365	0.002	0.002	0.000	0.000	0.000	0.000
113	A	979	PRO	0	-0.001	-0.006	43.577	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	980	CYS	0	0.013	0.010	39.691	0.000	0.000	0.000	0.000	0.000	0.000
115	A	981	PRO	0	-0.077	-0.020	38.862	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	982	GLN	0	0.013	-0.007	40.021	0.002	0.002	0.000	0.000	0.000	0.000
117	A	983	LEU	0	-0.055	-0.012	36.162	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	984	THR	0	0.023	-0.007	40.544	0.000	0.000	0.000	0.000	0.000	0.000
119	A	985	LYS	1	1.014	0.995	41.713	0.019	0.019	0.000	0.000	0.000	0.000
120	A	986	GLU	-1	-0.899	-0.963	42.266	-0.023	-0.023	0.000	0.000	0.000	0.000
121	A	987	GLN	0	0.041	0.029	39.773	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	988	VAL	0	0.044	0.028	36.707	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	989	ALA	0	-0.045	-0.023	37.371	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	990	MET	0	-0.023	-0.017	38.751	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	991	CYS	0	-0.008	0.007	33.844	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	992	LYS	1	0.913	0.963	33.626	0.032	0.032	0.000	0.000	0.000	0.000
127	A	993	GLY	0	0.006	0.005	32.019	0.000	0.000	0.000	0.000	0.000	0.000
128	A	994	PHE	0	-0.002	0.005	29.908	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	995	ASP	-1	-0.743	-0.847	26.263	-0.113	-0.113	0.000	0.000	0.000	0.000
130	A	996	TYR	0	0.068	0.010	25.914	0.001	0.001	0.000	0.000	0.000	0.000
131	A	997	GLY	0	-0.031	-0.016	23.364	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	998	ASP	-1	-0.818	-0.874	23.788	-0.107	-0.107	0.000	0.000	0.000	0.000
133	A	999	LYS	1	0.772	0.883	22.407	0.104	0.104	0.000	0.000	0.000	0.000
134	A	1000	THR	0	-0.106	-0.085	26.768	0.009	0.009	0.000	0.000	0.000	0.000
135	A	1001	LEU	0	0.000	0.022	29.904	0.007	0.007	0.000	0.000	0.000	0.000
136	A	1002	LYS	1	0.918	0.966	31.571	0.043	0.043	0.000	0.000	0.000	0.000
137	A	1003	LEU	0	0.032	0.011	31.674	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	1004	PRO	0	0.011	-0.004	33.901	0.003	0.003	0.000	0.000	0.000	0.000
139	A	1005	CYS	0	-0.097	-0.025	36.383	0.002	0.002	0.000	0.000	0.000	0.000
140	A	1006	GLY	0	0.000	0.011	38.210	0.003	0.003	0.000	0.000	0.000	0.000
141	A	1007	PRO	0	-0.084	-0.052	36.971	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	1008	LEU	0	0.019	0.016	32.432	0.002	0.002	0.000	0.000	0.000	0.000
143	A	1009	PRO	0	-0.038	-0.012	36.690	0.001	0.001	0.000	0.000	0.000	0.000
144	A	1010	TRP	0	0.029	0.016	32.656	0.000	0.000	0.000	0.000	0.000	0.000
145	A	1011	PRO	0	-0.025	-0.008	35.927	0.001	0.001	0.000	0.000	0.000	0.000
146	A	1012	ALA	0	0.018	-0.011	38.976	0.001	0.001	0.000	0.000	0.000	0.000
147	A	1013	GLY	0	0.026	0.011	41.326	0.001	0.001	0.000	0.000	0.000	0.000
148	A	1014	LEU	0	-0.075	-0.014	34.075	0.002	0.002	0.000	0.000	0.000	0.000
149	A	1015	PRO	0	-0.003	0.006	35.748	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	1016	GLU	-1	-0.869	-0.937	36.468	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	1017	PRO	0	-0.027	-0.016	33.041	0.003	0.003	0.000	0.000	0.000	0.000
152	A	1018	GLY	0	0.024	0.002	33.796	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	1019	TYR	0	-0.097	-0.041	33.128	0.001	0.001	0.000	0.000	0.000	0.000
154	A	1020	VAL	0	0.007	0.010	29.537	0.000	0.000	0.000	0.000	0.000	0.000
155	A	1021	PRO	0	-0.048	-0.030	28.696	0.002	0.002	0.000	0.000	0.000	0.000
156	A	1022	LYS	1	0.870	0.911	29.852	-0.027	-0.027	0.000	0.000	0.000	0.000
157	A	1023	THR	0	-0.062	-0.066	29.604	0.004	0.004	0.000	0.000	0.000	0.000
158	A	1024	ASN	0	0.000	0.025	24.331	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	1025	PRO	0	0.029	0.014	25.288	0.010	0.010	0.000	0.000	0.000	0.000
160	A	1026	LEU	0	0.013	-0.014	23.893	0.004	0.004	0.000	0.000	0.000	0.000
161	A	1027	HIS	0	0.027	0.059	18.483	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	1028	GLY	0	0.057	0.024	19.614	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	1029	ARG	1	0.812	0.909	16.086	-0.216	-0.216	0.000	0.000	0.000	0.000
164	A	1030	TRP	0	-0.054	-0.044	19.280	-0.014	-0.014	0.000	0.000	0.000	0.000
165	A	1031	ILE	0	0.006	0.000	19.778	0.006	0.006	0.000	0.000	0.000	0.000
166	A	1032	THR	0	-0.048	-0.052	22.902	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	1033	VAL	0	-0.015	-0.011	25.162	0.002	0.002	0.000	0.000	0.000	0.000
168	A	1034	SER	0	-0.016	-0.011	28.545	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	1035	GLY	0	0.091	0.051	29.582	0.000	0.000	0.000	0.000	0.000	0.000
170	A	1036	GLY	0	0.030	0.018	26.521	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	1037	GLN	0	0.037	0.008	24.569	0.000	0.000	0.000	0.000	0.000	0.000
172	A	1038	ALA	0	0.040	0.019	24.439	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	1039	ALA	0	0.002	0.005	26.440	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	1040	PHE	0	0.024	0.002	29.822	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	1041	ILE	0	0.002	0.011	25.644	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	1042	LYS	1	0.932	0.969	28.788	-0.033	-0.033	0.000	0.000	0.000	0.000
177	A	1043	GLU	-1	-0.859	-0.933	31.033	0.019	0.019	0.000	0.000	0.000	0.000
178	A	1044	ALA	0	0.013	0.014	32.359	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	1045	ILE	0	-0.037	-0.026	28.703	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	1046	LYS	1	0.813	0.902	33.299	-0.021	-0.021	0.000	0.000	0.000	0.000
181	A	1047	SER	0	-0.057	-0.010	36.223	0.000	0.000	0.000	0.000	0.000	0.000
182	A	1048	GLY	0	-0.007	-0.004	37.379	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	1049	MET	0	-0.061	-0.022	37.051	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	1050	LEU	0	0.070	0.042	34.148	0.000	0.000	0.000	0.000	0.000	0.000
185	A	1051	GLY	0	0.015	0.003	37.905	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	1052	ALA	0	0.043	0.013	36.505	0.000	0.000	0.000	0.000	0.000	0.000
187	A	1053	ALA	0	-0.016	-0.010	36.663	0.000	0.000	0.000	0.000	0.000	0.000
188	A	1054	GLU	-1	-0.878	-0.955	37.866	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	1055	ALA	0	0.019	0.010	32.929	0.002	0.002	0.000	0.000	0.000	0.000
190	A	1056	ASN	0	0.019	-0.009	33.263	0.000	0.000	0.000	0.000	0.000	0.000
191	A	1057	LYS	1	0.847	0.904	34.020	0.001	0.001	0.000	0.000	0.000	0.000
192	A	1058	ILE	0	0.000	0.017	31.135	0.002	0.002	0.000	0.000	0.000	0.000
193	A	1059	VAL	0	-0.001	0.006	28.435	0.002	0.002	0.000	0.000	0.000	0.000
194	A	1060	ALA	0	0.019	0.004	30.104	0.000	0.000	0.000	0.000	0.000	0.000
195	A	1061	ASP	-1	-0.858	-0.907	32.426	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	1062	THR	0	-0.095	-0.050	29.191	0.003	0.003	0.000	0.000	0.000	0.000
197	A	1063	ASP	-1	-0.758	-0.851	26.577	-0.018	-0.018	0.000	0.000	0.000	0.000
198	A	1064	HIS	0	-0.025	-0.012	24.959	0.007	0.007	0.000	0.000	0.000	0.000
199	A	1065	HIS	0	-0.003	-0.001	23.166	0.011	0.011	0.000	0.000	0.000	0.000
200	A	1066	GLN	0	-0.040	-0.007	27.441	0.004	0.004	0.000	0.000	0.000	0.000
201	A	1067	THR	0	-0.009	-0.006	27.574	0.003	0.003	0.000	0.000	0.000	0.000
202	A	1068	GLY	0	0.023	0.017	24.942	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	1069	GLY	0	0.017	-0.011	20.908	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	1070	MET	0	0.019	0.020	19.915	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	1071	TYR	0	-0.019	0.007	14.211	0.016	0.016	0.000	0.000	0.000	0.000
206	A	1072	LEU	0	-0.016	-0.002	18.325	-0.016	-0.016	0.000	0.000	0.000	0.000
207	A	1073	ARG	1	0.781	0.907	12.961	-0.324	-0.324	0.000	0.000	0.000	0.000
208	A	1074	ILE	0	-0.026	-0.007	16.743	-0.020	-0.020	0.000	0.000	0.000	0.000
209	A	1075	ASN	0	0.008	-0.011	14.145	0.011	0.011	0.000	0.000	0.000	0.000
210	A	1076	GLN	0	0.015	-0.027	18.169	-0.013	-0.013	0.000	0.000	0.000	0.000
211	A	1077	PHE	0	-0.025	-0.007	21.628	0.007	0.007	0.000	0.000	0.000	0.000
212	A	1078	GLY	0	0.031	0.008	23.416	-0.010	-0.010	0.000	0.000	0.000	0.000
213	A	1079	ASP	-1	-0.883	-0.969	26.692	0.013	0.013	0.000	0.000	0.000	0.000
214	A	1080	VAL	0	-0.022	-0.011	21.113	-0.009	-0.009	0.000	0.000	0.000	0.000
215	A	1081	CYS	0	-0.014	-0.004	20.694	0.013	0.013	0.000	0.000	0.000	0.000
216	A	1082	THR	0	-0.003	-0.014	14.057	-0.015	-0.015	0.000	0.000	0.000	0.000
217	A	1083	VAL	0	-0.054	-0.026	17.145	0.021	0.021	0.000	0.000	0.000	0.000
218	A	1084	ASP	-1	-0.770	-0.868	11.969	0.142	0.142	0.000	0.000	0.000	0.000
219	A	1085	ALA	0	0.000	-0.016	14.855	0.009	0.009	0.000	0.000	0.000	0.000
220	A	1086	SER	0	0.012	0.009	15.652	-0.006	-0.006	0.000	0.000	0.000	0.000
221	A	1087	VAL	0	0.085	0.042	13.064	-0.015	-0.015	0.000	0.000	0.000	0.000
222	A	1088	ALA	0	-0.006	0.016	16.320	-0.018	-0.018	0.000	0.000	0.000	0.000
223	A	1089	LYS	1	0.764	0.893	19.417	-0.017	-0.017	0.000	0.000	0.000	0.000
224	A	1090	PHE	0	0.010	-0.004	18.340	-0.007	-0.007	0.000	0.000	0.000	0.000
225	A	1091	ALA	0	0.018	0.022	17.460	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	1092	ARG	1	0.857	0.920	14.501	0.091	0.091	0.000	0.000	0.000	0.000
227	A	1093	ALA	0	0.045	0.032	11.142	0.029	0.029	0.000	0.000	0.000	0.000
228	A	1094	LYS	1	0.786	0.884	9.271	-0.155	-0.155	0.000	0.000	0.000	0.000
229	A	1095	ARG	1	0.736	0.845	13.606	-0.031	-0.031	0.000	0.000	0.000	0.000
230	A	1096	THR	0	0.030	0.032	16.551	0.031	0.031	0.000	0.000	0.000	0.000
231	A	1097	TRP	0	-0.007	0.018	18.556	-0.015	-0.015	0.000	0.000	0.000	0.000
232	A	1098	LYS	1	0.958	0.974	22.349	0.013	0.013	0.000	0.000	0.000	0.000
233	A	1099	SER	0	0.012	0.016	25.476	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	1100	GLY	0	0.037	0.008	28.690	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	1101	HIS	1	0.803	0.888	27.098	0.018	0.018	0.000	0.000	0.000	0.000
236	A	1102	TYR	0	0.052	0.002	27.230	0.002	0.002	0.000	0.000	0.000	0.000
237	A	1103	PHE	0	-0.063	-0.028	22.083	-0.006	-0.006	0.000	0.000	0.000	0.000
238	A	1104	TYR	0	-0.037	-0.053	22.252	0.001	0.001	0.000	0.000	0.000	0.000
239	A	1105	GLU	-1	-0.817	-0.903	20.469	-0.035	-0.035	0.000	0.000	0.000	0.000
240	A	1106	PRO	0	-0.013	0.012	19.563	0.004	0.004	0.000	0.000	0.000	0.000
241	A	1107	LEU	0	0.017	0.003	21.031	0.003	0.003	0.000	0.000	0.000	0.000
242	A	1108	VAL	0	-0.009	0.002	19.520	-0.009	-0.009	0.000	0.000	0.000	0.000
243	A	1109	SER	0	-0.064	-0.064	22.122	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	1110	GLY	0	-0.007	0.001	24.894	0.000	0.000	0.000	0.000	0.000	0.000
245	A	1111	GLY	0	-0.018	0.001	26.366	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	1112	ASN	0	-0.035	-0.008	25.778	-0.014	-0.014	0.000	0.000	0.000	0.000
247	A	1113	LEU	0	0.015	0.013	25.543	0.006	0.006	0.000	0.000	0.000	0.000
248	A	1114	LEU	0	-0.002	0.008	26.160	-0.007	-0.007	0.000	0.000	0.000	0.000
249	A	1115	GLY	0	0.032	0.003	27.036	0.005	0.005	0.000	0.000	0.000	0.000
250	A	1116	VAL	0	-0.019	0.014	27.554	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	1117	TRP	0	0.053	0.025	24.219	0.005	0.005	0.000	0.000	0.000	0.000
252	A	1118	VAL	0	-0.010	-0.004	28.394	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	1119	LEU	0	-0.038	-0.030	26.310	0.003	0.003	0.000	0.000	0.000	0.000
254	A	1120	PRO	0	0.005	-0.001	30.884	0.000	0.000	0.000	0.000	0.000	0.000
255	A	1121	GLU	-1	-0.801	-0.880	33.531	0.021	0.021	0.000	0.000	0.000	0.000
256	A	1122	GLU	-1	-0.714	-0.805	31.600	0.043	0.043	0.000	0.000	0.000	0.000
257	A	1123	TYR	0	-0.007	-0.007	31.173	0.002	0.002	0.000	0.000	0.000	0.000
258	A	1124	ARG	1	0.797	0.880	31.697	-0.019	-0.019	0.000	0.000	0.000	0.000
259	A	1125	LYN	0	-0.014	0.019	24.340	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	1126	ILE	0	0.016	-0.012	30.554	0.000	0.000	0.000	0.000	0.000	0.000
261	A	1127	GLY	0	0.022	-0.001	30.476	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	1128	PHE	0	-0.017	-0.008	30.837	0.002	0.002	0.000	0.000	0.000	0.000
263	A	1129	PHE	0	0.007	-0.007	25.303	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	1130	TRP	0	-0.001	0.010	30.421	0.002	0.002	0.000	0.000	0.000	0.000
265	A	1131	GLU	-1	-0.729	-0.826	30.627	-0.021	-0.021	0.000	0.000	0.000	0.000
266	A	1132	MET	0	0.011	-0.006	30.605	0.003	0.003	0.000	0.000	0.000	0.000
267	A	1133	GLU	-1	-0.841	-0.924	30.360	-0.043	-0.043	0.000	0.000	0.000	0.000
268	A	1134	SER	0	-0.066	-0.068	33.899	0.002	0.002	0.000	0.000	0.000	0.000
269	A	1135	GLY	0	0.018	0.001	35.611	0.002	0.002	0.000	0.000	0.000	0.000
270	A	1136	ARG	1	0.885	0.947	34.532	0.013	0.013	0.000	0.000	0.000	0.000
271	A	1137	CYS	0	-0.013	0.001	34.766	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	1138	PHE	0	0.004	0.003	31.958	0.003	0.003	0.000	0.000	0.000	0.000
273	A	1139	ARG	1	0.825	0.903	33.222	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	1140	ILE	0	-0.004	-0.008	28.365	0.002	0.002	0.000	0.000	0.000	0.000
275	A	1141	GLU	-1	-0.727	-0.861	31.862	0.022	0.022	0.000	0.000	0.000	0.000
276	A	1142	ARG	1	0.842	0.915	22.904	-0.034	-0.034	0.000	0.000	0.000	0.000
277	A	1143	ARG	1	0.812	0.895	29.954	-0.028	-0.028	0.000	0.000	0.000	0.000
278	A	1144	ALA	0	0.013	0.011	28.762	0.003	0.003	0.000	0.000	0.000	0.000
279	A	1145	PHE	0	-0.012	-0.014	30.747	-0.004	-0.004	0.000	0.000	0.000	0.000
280	A	1146	PRO	0	0.015	0.012	32.844	0.004	0.004	0.000	0.000	0.000	0.000
281	A	1147	VAL	0	0.034	0.011	34.466	-0.005	-0.005	0.000	0.000	0.000	0.000
282	A	1148	GLY	0	0.005	0.014	35.087	0.003	0.003	0.000	0.000	0.000	0.000
283	A	1149	PRO	0	-0.027	-0.017	33.712	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	1150	TYR	0	0.022	0.017	30.102	0.006	0.006	0.000	0.000	0.000	0.000
285	A	1151	THR	0	-0.008	-0.007	28.579	-0.005	-0.005	0.000	0.000	0.000	0.000
286	A	1152	PHE	0	0.013	0.002	28.906	0.007	0.007	0.000	0.000	0.000	0.000
287	A	1153	MET	0	-0.013	-0.008	24.391	-0.004	-0.004	0.000	0.000	0.000	0.000
288	A	1154	ARG	1	0.812	0.919	29.074	-0.029	-0.029	0.000	0.000	0.000	0.000
289	A	1155	GLN	0	0.040	0.030	26.261	0.004	0.004	0.000	0.000	0.000	0.000
290	A	1156	ALA	0	0.002	0.004	30.251	0.000	0.000	0.000	0.000	0.000	0.000
291	A	1157	THR	0	-0.002	-0.025	30.294	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	1158	GLU	-1	-0.854	-0.918	33.211	0.003	0.003	0.000	0.000	0.000	0.000
293	A	1159	VAL	0	0.046	0.014	35.985	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	1160	GLY	0	-0.033	-0.012	37.979	0.001	0.001	0.000	0.000	0.000	0.000
295	A	1161	GLY	0	0.008	0.014	41.556	0.000	0.000	0.000	0.000	0.000	0.000
296	A	1162	LYS	1	0.920	0.965	37.397	-0.005	-0.005	0.000	0.000	0.000	0.000
297	A	1163	ILE	0	0.021	-0.002	36.684	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	1164	SER	0	-0.035	-0.012	33.241	0.001	0.001	0.000	0.000	0.000	0.000
299	A	1165	PHE	0	0.018	-0.009	33.046	0.001	0.001	0.000	0.000	0.000	0.000
300	A	1166	VAL	0	-0.024	0.003	26.482	0.001	0.001	0.000	0.000	0.000	0.000
301	A	1167	PHE	0	0.006	-0.003	29.641	0.000	0.000	0.000	0.000	0.000	0.000
302	A	1168	TYR	0	-0.009	-0.019	23.257	0.003	0.003	0.000	0.000	0.000	0.000
303	A	1169	VAL	0	0.029	0.024	26.187	-0.005	-0.005	0.000	0.000	0.000	0.000
304	A	1170	LYS	1	0.855	0.931	23.574	-0.095	-0.095	0.000	0.000	0.000	0.000
305	A	1171	VAL	0	-0.001	0.012	20.921	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	1172	SER	0	0.012	0.000	19.366	0.002	0.002	0.000	0.000	0.000	0.000
307	A	1173	ASN	0	0.052	0.017	21.624	-0.011	-0.011	0.000	0.000	0.000	0.000
308	A	1174	ASP	-1	-0.848	-0.926	16.280	0.289	0.289	0.000	0.000	0.000	0.000
309	A	1175	PRO	0	-0.075	-0.021	15.212	0.008	0.008	0.000	0.000	0.000	0.000
310	A	1176	GLU	-1	-0.980	-0.991	12.586	0.421	0.421	0.000	0.000	0.000	0.000
311	A	1177	SER	0	-0.084	-0.077	9.994	0.054	0.054	0.000	0.000	0.000	0.000
312	A	1178	ASP	-1	-0.866	-0.914	8.704	0.429	0.429	0.000	0.000	0.000	0.000
313	A	1179	PRO	0	-0.039	-0.027	11.390	-0.056	-0.056	0.000	0.000	0.000	0.000
314	A	1180	ILE	0	0.000	0.013	11.210	-0.021	-0.021	0.000	0.000	0.000	0.000
315	A	1181	PRO	0	-0.008	-0.019	13.530	0.019	0.019	0.000	0.000	0.000	0.000
316	A	1182	LEU	0	0.011	0.013	16.748	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	1183	GLN	0	-0.055	-0.047	19.432	-0.021	-0.021	0.000	0.000	0.000	0.000
318	A	1184	SER	0	-0.049	-0.025	21.934	0.009	0.009	0.000	0.000	0.000	0.000
319	A	1185	ARG	1	0.805	0.870	23.575	0.073	0.073	0.000	0.000	0.000	0.000
320	A	1186	ASP	-1	-0.703	-0.821	26.764	-0.030	-0.030	0.000	0.000	0.000	0.000
321	A	1187	TYR	0	-0.052	-0.009	29.787	0.006	0.006	0.000	0.000	0.000	0.000
322	A	1188	THR	0	0.034	0.004	29.069	0.001	0.001	0.000	0.000	0.000	0.000
323	A	1189	ALA	0	0.016	0.019	30.121	0.003	0.003	0.000	0.000	0.000	0.000
324	A	1190	LEU	0	0.006	0.009	31.909	0.004	0.004	0.000	0.000	0.000	0.000
325	A	1191	ALA	0	-0.004	-0.003	34.293	0.002	0.002	0.000	0.000	0.000	0.000
326	A	1192	GLY	0	-0.029	-0.029	34.818	0.001	0.001	0.000	0.000	0.000	0.000
327	A	1193	ARG	1	0.894	0.951	36.349	0.022	0.022	0.000	0.000	0.000	0.000
328	A	1194	ASP	-1	-0.779	-0.894	37.232	-0.029	-0.029	0.000	0.000	0.000	0.000
329	A	1195	ASN	0	-0.032	-0.017	38.091	0.002	0.002	0.000	0.000	0.000	0.000
330	A	1196	ALA	0	0.010	0.016	38.136	0.001	0.001	0.000	0.000	0.000	0.000
331	A	1197	PRO	0	-0.017	-0.015	40.032	0.001	0.001	0.000	0.000	0.000	0.000
332	A	1198	THR	0	0.055	0.035	40.466	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	1199	ASN	0	0.025	0.000	41.819	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	1200	LEU	0	-0.027	-0.020	43.943	0.000	0.000	0.000	0.000	0.000	0.000
335	A	1201	GLY	0	-0.019	-0.006	45.676	0.000	0.000	0.000	0.000	0.000	0.000
336	A	1202	LYS	1	0.936	0.976	43.981	0.002	0.002	0.000	0.000	0.000	0.000
337	A	1203	PRO	0	-0.006	-0.007	42.651	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	1204	TYR	0	0.012	-0.006	34.575	0.002	0.002	0.000	0.000	0.000	0.000
339	A	1205	PRO	0	-0.015	0.000	37.697	-0.003	-0.003	0.000	0.000	0.000	0.000
340	A	1206	THR	0	-0.027	-0.013	32.279	0.002	0.002	0.000	0.000	0.000	0.000
341	A	1207	LEU	0	-0.045	-0.024	34.205	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	1208	ALA	0	-0.004	0.015	33.073	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	1209	LYS	1	0.835	0.881	31.480	0.031	0.031	0.000	0.000	0.000	0.000
344	A	1210	ASP	-1	-0.821	-0.906	26.010	-0.064	-0.064	0.000	0.000	0.000	0.000
345	A	1211	LEU	0	-0.034	-0.030	24.914	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	1212	ASP	-1	-0.731	-0.860	21.698	-0.099	-0.099	0.000	0.000	0.000	0.000
347	A	1213	TYR	0	-0.028	0.009	23.896	-0.014	-0.014	0.000	0.000	0.000	0.000
348	A	1214	PRO	0	-0.022	-0.015	25.484	0.003	0.003	0.000	0.000	0.000	0.000
349	A	1215	LYS	1	0.873	0.928	18.483	0.139	0.139	0.000	0.000	0.000	0.000
350	A	1216	LYS	1	0.975	0.969	23.192	0.104	0.104	0.000	0.000	0.000	0.000
351	A	1217	ARG	1	0.828	0.908	20.586	0.143	0.143	0.000	0.000	0.000	0.000
352	A	1218	ASP	-1	-0.806	-0.883	19.944	-0.120	-0.120	0.000	0.000	0.000	0.000
353	A	1219	NME	0	-0.002	0.016	18.940	-0.020	-0.020	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:867:ACE )