FMO DATABASE

FMODB ID: 2NY7R

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5716328.706978
FMO2-HF: Nuclear repulsion	5578586.073884
FMO2-HF: Total energy	-137742.633095
FMO2-MP2: Total energy	-138140.898822

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.
-76.744	-83.029	35.231	-15.431	-13.513	0.138

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 : -0.754 / q_NPA : -0.872

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	-0.012	-0.006	3.208	-5.723	-3.807	0.030	-0.909	-1.037	0.003
4	A	871	PHE	0	-0.061	-0.030	3.333	-3.726	-2.960	0.004	-0.254	-0.516	0.000
5	A	872	GLU	-1	-0.740	-0.832	3.427	27.011	27.642	0.022	-0.311	-0.342	-0.002
6	A	873	ALA	0	-0.005	0.004	3.573	3.866	4.557	0.028	-0.335	-0.383	-0.001
7	A	874	GLY	0	0.044	0.011	4.092	-6.548	-6.467	-0.001	-0.016	-0.063	0.000
8	A	875	ASP	-1	-0.929	-0.987	5.098	49.199	49.365	-0.001	-0.004	-0.161	0.000
9	A	876	ASN	0	-0.036	-0.021	6.526	-3.088	-3.088	0.000	0.000	0.000	0.000
10	A	877	LYS	1	0.980	0.975	9.734	-27.588	-27.588	0.000	0.000	0.000	0.000
11	A	878	LEU	0	-0.019	-0.005	11.337	-1.139	-1.139	0.000	0.000	0.000	0.000
12	A	879	GLY	0	0.007	0.005	13.180	-1.498	-1.498	0.000	0.000	0.000	0.000
13	A	880	GLY	0	-0.001	0.009	11.762	1.981	1.981	0.000	0.000	0.000	0.000
14	A	881	ALA	0	0.015	0.003	9.626	-0.319	-0.319	0.000	0.000	0.000	0.000
15	A	882	LEU	0	-0.007	-0.013	8.070	1.686	1.686	0.000	0.000	0.000	0.000
16	A	883	ASN	0	0.069	0.033	4.473	2.529	2.667	-0.001	-0.009	-0.128	0.000
17	A	884	ALA	0	-0.006	-0.018	2.098	0.584	-3.149	8.059	-2.020	-2.306	0.001
18	A	885	LYS	1	0.846	0.919	1.756	-143.445	-150.493	27.092	-11.564	-8.480	0.137
19	A	886	HIS	0	-0.072	-0.021	6.160	-4.750	-4.750	0.000	0.000	0.000	0.000
20	A	887	VAL	0	-0.027	-0.018	7.097	-3.177	-3.177	0.000	0.000	0.000	0.000
21	A	888	GLU	-1	-0.825	-0.884	4.547	47.211	47.318	-0.001	-0.009	-0.097	0.000
22	A	889	LYS	1	0.927	0.969	7.813	-23.168	-23.168	0.000	0.000	0.000	0.000
23	A	890	TYR	0	-0.128	-0.109	10.807	-1.971	-1.971	0.000	0.000	0.000	0.000
24	A	891	GLY	0	0.031	0.009	12.101	-0.917	-0.917	0.000	0.000	0.000	0.000
25	A	892	ASP	-1	-0.930	-0.972	10.400	24.334	24.334	0.000	0.000	0.000	0.000
26	A	893	ASN	0	0.002	0.010	11.916	-0.613	-0.613	0.000	0.000	0.000	0.000
27	A	894	PHE	0	-0.006	-0.004	8.792	-0.784	-0.784	0.000	0.000	0.000	0.000
28	A	895	LYS	1	0.907	0.950	8.008	-17.223	-17.223	0.000	0.000	0.000	0.000
29	A	896	ASN	0	0.002	-0.010	7.513	0.190	0.190	0.000	0.000	0.000	0.000
30	A	897	GLY	0	0.052	0.044	7.525	-1.581	-1.581	0.000	0.000	0.000	0.000
31	A	898	MET	0	-0.082	-0.044	8.485	-1.530	-1.530	0.000	0.000	0.000	0.000
32	A	899	HIS	0	-0.007	0.022	11.924	0.904	0.904	0.000	0.000	0.000	0.000
33	A	900	LYS	1	0.760	0.855	13.752	-14.870	-14.870	0.000	0.000	0.000	0.000
34	A	901	PRO	0	0.026	0.031	16.316	0.307	0.307	0.000	0.000	0.000	0.000
35	A	902	GLU	-1	-0.820	-0.910	17.860	12.817	12.817	0.000	0.000	0.000	0.000
36	A	903	PHE	0	-0.032	-0.030	21.041	0.108	0.108	0.000	0.000	0.000	0.000
37	A	904	HIS	0	0.002	-0.009	23.962	-0.283	-0.283	0.000	0.000	0.000	0.000
38	A	905	GLU	-1	-0.867	-0.933	27.085	10.146	10.146	0.000	0.000	0.000	0.000
39	A	906	ASP	-1	-0.922	-0.966	29.210	8.698	8.698	0.000	0.000	0.000	0.000
40	A	907	GLY	0	0.058	0.015	29.551	-0.201	-0.201	0.000	0.000	0.000	0.000
41	A	908	LEU	0	-0.013	-0.013	24.688	0.183	0.183	0.000	0.000	0.000	0.000
42	A	909	HIS	0	-0.033	0.012	27.989	0.435	0.435	0.000	0.000	0.000	0.000
43	A	910	LYS	1	0.897	0.978	29.818	-8.989	-8.989	0.000	0.000	0.000	0.000
44	A	911	PRO	0	-0.012	-0.001	27.287	0.331	0.331	0.000	0.000	0.000	0.000
45	A	912	MET	0	-0.008	0.012	19.953	-0.053	-0.053	0.000	0.000	0.000	0.000
46	A	913	GLU	-1	-0.912	-0.968	20.914	12.945	12.945	0.000	0.000	0.000	0.000
47	A	914	VAL	0	-0.005	0.030	15.323	0.295	0.295	0.000	0.000	0.000	0.000
48	A	915	GLY	0	0.019	0.004	15.394	0.318	0.318	0.000	0.000	0.000	0.000
49	A	916	GLY	0	-0.014	-0.003	16.424	0.584	0.584	0.000	0.000	0.000	0.000
50	A	917	LYS	1	0.874	0.948	15.302	-19.274	-19.274	0.000	0.000	0.000	0.000
51	A	918	LYS	1	0.931	0.962	20.435	-11.734	-11.734	0.000	0.000	0.000	0.000
52	A	919	PHE	0	-0.027	-0.023	18.451	0.107	0.107	0.000	0.000	0.000	0.000
53	A	920	GLU	-1	-0.911	-0.969	24.151	9.856	9.856	0.000	0.000	0.000	0.000
54	A	921	SER	0	0.005	-0.051	26.329	-0.311	-0.311	0.000	0.000	0.000	0.000
55	A	922	GLY	0	0.080	0.022	23.941	0.516	0.516	0.000	0.000	0.000	0.000
56	A	923	PHE	0	0.030	0.004	23.627	0.508	0.508	0.000	0.000	0.000	0.000
57	A	924	HIS	0	0.011	0.056	24.675	0.458	0.458	0.000	0.000	0.000	0.000
58	A	925	TYR	0	-0.022	-0.030	15.626	0.758	0.758	0.000	0.000	0.000	0.000
59	A	926	LEU	0	0.006	-0.005	19.844	0.688	0.688	0.000	0.000	0.000	0.000
60	A	927	LEU	0	-0.050	-0.035	20.906	0.264	0.264	0.000	0.000	0.000	0.000
61	A	928	GLU	-1	-0.856	-0.888	17.449	16.921	16.921	0.000	0.000	0.000	0.000
62	A	929	CYS	0	-0.020	-0.018	16.572	0.975	0.975	0.000	0.000	0.000	0.000
63	A	930	HIS	0	-0.033	-0.041	16.674	0.725	0.725	0.000	0.000	0.000	0.000
64	A	931	GLU	-1	-0.865	-0.888	17.992	15.251	15.251	0.000	0.000	0.000	0.000
65	A	932	LEU	0	-0.044	-0.014	12.112	0.933	0.933	0.000	0.000	0.000	0.000
66	A	933	GLY	0	0.044	0.014	12.069	-0.705	-0.705	0.000	0.000	0.000	0.000
67	A	934	GLY	0	0.021	0.014	12.939	-0.016	-0.016	0.000	0.000	0.000	0.000
68	A	935	LYS	1	0.839	0.934	15.517	-17.461	-17.461	0.000	0.000	0.000	0.000
69	A	936	ASN	0	0.010	0.018	15.561	1.499	1.499	0.000	0.000	0.000	0.000
70	A	937	ALA	0	0.071	0.012	15.285	0.700	0.700	0.000	0.000	0.000	0.000
71	A	938	SER	0	-0.013	-0.002	16.322	0.931	0.931	0.000	0.000	0.000	0.000
72	A	939	GLY	0	0.045	0.026	17.614	-0.369	-0.369	0.000	0.000	0.000	0.000
73	A	940	GLY	0	-0.015	0.005	18.491	-0.588	-0.588	0.000	0.000	0.000	0.000
74	A	941	TYR	0	-0.009	-0.060	18.885	0.878	0.878	0.000	0.000	0.000	0.000
75	A	942	GLY	0	0.059	0.039	21.743	-0.074	-0.074	0.000	0.000	0.000	0.000
76	A	943	GLY	0	-0.018	-0.015	22.349	0.851	0.851	0.000	0.000	0.000	0.000
77	A	944	PRO	0	0.075	0.034	23.042	-0.404	-0.404	0.000	0.000	0.000	0.000
78	A	945	LEU	0	-0.070	-0.020	25.804	-0.413	-0.413	0.000	0.000	0.000	0.000
79	A	946	CYS	0	-0.010	-0.014	27.080	-0.498	-0.498	0.000	0.000	0.000	0.000
80	A	947	GLU	-1	-0.894	-0.944	26.528	12.000	12.000	0.000	0.000	0.000	0.000
81	A	948	ASP	-1	-0.893	-0.948	27.615	10.172	10.172	0.000	0.000	0.000	0.000
82	A	949	PRO	0	-0.068	-0.040	25.071	-0.305	-0.305	0.000	0.000	0.000	0.000
83	A	950	TYR	0	-0.051	-0.039	23.118	-0.118	-0.118	0.000	0.000	0.000	0.000
84	A	951	GLY	0	0.091	0.077	29.682	-0.172	-0.172	0.000	0.000	0.000	0.000
85	A	952	SER	0	0.014	-0.014	32.919	-0.040	-0.040	0.000	0.000	0.000	0.000
86	A	953	GLU	-1	-0.931	-0.967	35.728	7.862	7.862	0.000	0.000	0.000	0.000
87	A	954	VAL	0	0.036	0.019	30.587	-0.152	-0.152	0.000	0.000	0.000	0.000
88	A	955	GLN	0	-0.012	0.000	33.631	0.022	0.022	0.000	0.000	0.000	0.000
89	A	956	ALA	0	0.016	0.014	35.100	-0.120	-0.120	0.000	0.000	0.000	0.000
90	A	957	MET	0	-0.050	-0.023	35.588	-0.105	-0.105	0.000	0.000	0.000	0.000
91	A	958	THR	0	0.004	-0.015	32.651	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	959	GLU	-1	-0.837	-0.894	35.384	7.427	7.427	0.000	0.000	0.000	0.000
93	A	960	LYS	1	0.817	0.896	38.353	-7.159	-7.159	0.000	0.000	0.000	0.000
94	A	961	LEU	0	0.017	0.006	34.576	-0.099	-0.099	0.000	0.000	0.000	0.000
95	A	962	LEU	0	-0.001	-0.008	35.422	-0.009	-0.009	0.000	0.000	0.000	0.000
96	A	963	LYS	1	0.861	0.924	37.887	-7.213	-7.213	0.000	0.000	0.000	0.000
97	A	964	GLU	-1	-0.889	-0.937	40.424	7.105	7.105	0.000	0.000	0.000	0.000
98	A	965	ALA	0	-0.046	-0.030	37.610	-0.073	-0.073	0.000	0.000	0.000	0.000
99	A	966	ASP	-1	-0.909	-0.939	39.510	7.282	7.282	0.000	0.000	0.000	0.000
100	A	967	SER	0	-0.101	-0.054	42.178	-0.204	-0.204	0.000	0.000	0.000	0.000
101	A	968	ASP	-1	-0.787	-0.848	39.555	7.291	7.291	0.000	0.000	0.000	0.000
102	A	969	ARG	1	0.923	0.970	42.369	-6.551	-6.551	0.000	0.000	0.000	0.000
103	A	970	THR	0	-0.022	-0.035	40.422	0.003	0.003	0.000	0.000	0.000	0.000
104	A	971	LEU	0	-0.007	0.005	36.630	0.183	0.183	0.000	0.000	0.000	0.000
105	A	972	CYS	0	-0.026	0.003	35.656	-0.125	-0.125	0.000	0.000	0.000	0.000
106	A	973	PHE	0	0.016	-0.005	34.490	-0.019	-0.019	0.000	0.000	0.000	0.000
107	A	974	ASN	0	-0.019	-0.027	39.766	-0.147	-0.147	0.000	0.000	0.000	0.000
108	A	975	ASN	0	-0.025	-0.025	40.903	-0.023	-0.023	0.000	0.000	0.000	0.000
109	A	976	PHE	0	0.003	-0.013	35.093	-0.025	-0.025	0.000	0.000	0.000	0.000
110	A	977	GLN	0	-0.042	-0.006	40.557	-0.133	-0.133	0.000	0.000	0.000	0.000
111	A	978	ASP	-1	-0.834	-0.875	41.356	6.809	6.809	0.000	0.000	0.000	0.000
112	A	979	PRO	0	-0.003	-0.007	42.455	0.103	0.103	0.000	0.000	0.000	0.000
113	A	980	CYS	0	0.019	0.011	38.368	0.164	0.164	0.000	0.000	0.000	0.000
114	A	981	PRO	0	-0.085	-0.021	37.399	-0.121	-0.121	0.000	0.000	0.000	0.000
115	A	982	GLN	0	0.015	-0.007	38.408	0.149	0.149	0.000	0.000	0.000	0.000
116	A	983	LEU	0	-0.054	-0.011	34.337	-0.120	-0.120	0.000	0.000	0.000	0.000
117	A	984	THR	0	0.023	-0.007	38.756	0.003	0.003	0.000	0.000	0.000	0.000
118	A	985	LYS	1	1.016	0.996	39.783	-6.590	-6.590	0.000	0.000	0.000	0.000
119	A	986	GLU	-1	-0.899	-0.963	40.230	6.976	6.976	0.000	0.000	0.000	0.000
120	A	987	GLN	0	0.042	0.029	37.819	0.125	0.125	0.000	0.000	0.000	0.000
121	A	988	VAL	0	0.042	0.028	34.717	0.192	0.192	0.000	0.000	0.000	0.000
122	A	989	ALA	0	-0.044	-0.024	35.278	0.233	0.233	0.000	0.000	0.000	0.000
123	A	990	MET	0	-0.023	-0.017	36.419	0.122	0.122	0.000	0.000	0.000	0.000
124	A	991	CYS	0	-0.005	0.009	31.719	0.138	0.138	0.000	0.000	0.000	0.000
125	A	992	LYS	1	0.910	0.963	31.291	-8.455	-8.455	0.000	0.000	0.000	0.000
126	A	993	GLY	0	0.004	0.004	29.419	-0.131	-0.131	0.000	0.000	0.000	0.000
127	A	994	PHE	0	-0.001	0.005	27.469	0.120	0.120	0.000	0.000	0.000	0.000
128	A	995	ASP	-1	-0.746	-0.847	23.192	12.328	12.328	0.000	0.000	0.000	0.000
129	A	996	TYR	0	0.062	0.007	23.619	-0.089	-0.089	0.000	0.000	0.000	0.000
130	A	997	GLY	0	0.000	0.011	20.506	0.188	0.188	0.000	0.000	0.000	0.000
131	A	998	ASP	-1	-0.833	-0.881	20.794	11.431	11.431	0.000	0.000	0.000	0.000
132	A	999	LYS	1	0.772	0.883	19.820	-12.760	-12.760	0.000	0.000	0.000	0.000
133	A	1000	THR	0	-0.106	-0.085	23.973	-0.426	-0.426	0.000	0.000	0.000	0.000
134	A	1001	LEU	0	0.000	0.022	26.957	-0.473	-0.473	0.000	0.000	0.000	0.000
135	A	1002	LYS	1	0.922	0.968	28.925	-7.972	-7.972	0.000	0.000	0.000	0.000
136	A	1003	LEU	0	0.026	0.010	29.604	0.059	0.059	0.000	0.000	0.000	0.000
137	A	1004	PRO	0	0.015	-0.004	31.386	-0.260	-0.260	0.000	0.000	0.000	0.000
138	A	1005	CYS	0	-0.096	-0.024	34.380	-0.195	-0.195	0.000	0.000	0.000	0.000
139	A	1006	GLY	0	-0.005	0.009	35.970	-0.214	-0.214	0.000	0.000	0.000	0.000
140	A	1007	PRO	0	-0.086	-0.054	35.157	0.154	0.154	0.000	0.000	0.000	0.000
141	A	1008	LEU	0	0.021	0.018	30.648	-0.147	-0.147	0.000	0.000	0.000	0.000
142	A	1009	PRO	0	-0.038	-0.012	34.976	-0.059	-0.059	0.000	0.000	0.000	0.000
143	A	1010	TRP	0	0.036	0.017	31.395	0.243	0.243	0.000	0.000	0.000	0.000
144	A	1011	PRO	0	-0.027	-0.006	34.711	-0.250	-0.250	0.000	0.000	0.000	0.000
145	A	1012	ALA	0	0.016	-0.013	37.701	0.015	0.015	0.000	0.000	0.000	0.000
146	A	1013	GLY	0	0.024	0.010	40.238	0.028	0.028	0.000	0.000	0.000	0.000
147	A	1014	LEU	0	-0.074	-0.013	33.018	0.075	0.075	0.000	0.000	0.000	0.000
148	A	1015	PRO	0	-0.004	0.007	35.024	-0.109	-0.109	0.000	0.000	0.000	0.000
149	A	1016	GLU	-1	-0.867	-0.937	35.617	7.465	7.465	0.000	0.000	0.000	0.000
150	A	1017	PRO	0	-0.024	-0.016	32.246	0.040	0.040	0.000	0.000	0.000	0.000
151	A	1018	GLY	0	0.018	-0.001	33.237	-0.204	-0.204	0.000	0.000	0.000	0.000
152	A	1019	TYR	0	-0.096	-0.041	32.977	-0.095	-0.095	0.000	0.000	0.000	0.000
153	A	1020	VAL	0	0.007	0.011	29.477	0.242	0.242	0.000	0.000	0.000	0.000
154	A	1021	PRO	0	-0.049	-0.031	28.783	-0.177	-0.177	0.000	0.000	0.000	0.000
155	A	1022	LYS	1	0.870	0.910	30.051	-8.250	-8.250	0.000	0.000	0.000	0.000
156	A	1023	THR	0	-0.062	-0.065	30.254	0.139	0.139	0.000	0.000	0.000	0.000
157	A	1024	ASN	0	-0.001	0.025	24.784	0.115	0.115	0.000	0.000	0.000	0.000
158	A	1025	PRO	0	0.029	0.013	25.823	0.348	0.348	0.000	0.000	0.000	0.000
159	A	1026	LEU	0	0.014	-0.012	24.005	0.063	0.063	0.000	0.000	0.000	0.000
160	A	1027	HIS	0	0.028	0.059	19.130	0.238	0.238	0.000	0.000	0.000	0.000
161	A	1028	GLY	0	0.054	0.023	20.217	-0.458	-0.458	0.000	0.000	0.000	0.000
162	A	1029	ARG	1	0.818	0.911	16.949	-14.414	-14.414	0.000	0.000	0.000	0.000
163	A	1030	TRP	0	-0.058	-0.045	19.951	-0.848	-0.848	0.000	0.000	0.000	0.000
164	A	1031	ILE	0	0.005	0.001	20.411	0.588	0.588	0.000	0.000	0.000	0.000
165	A	1032	THR	0	-0.049	-0.052	23.265	-0.498	-0.498	0.000	0.000	0.000	0.000
166	A	1033	VAL	0	-0.011	-0.010	25.257	0.073	0.073	0.000	0.000	0.000	0.000
167	A	1034	SER	0	-0.018	-0.012	28.743	-0.295	-0.295	0.000	0.000	0.000	0.000
168	A	1035	GLY	0	0.090	0.051	29.376	0.144	0.144	0.000	0.000	0.000	0.000
169	A	1036	GLY	0	0.027	0.018	26.108	0.206	0.206	0.000	0.000	0.000	0.000
170	A	1037	GLN	0	0.040	0.009	23.596	0.186	0.186	0.000	0.000	0.000	0.000
171	A	1038	ALA	0	0.041	0.019	24.018	-0.209	-0.209	0.000	0.000	0.000	0.000
172	A	1039	ALA	0	0.003	0.005	25.938	-0.189	-0.189	0.000	0.000	0.000	0.000
173	A	1040	PHE	0	0.021	0.001	29.245	-0.279	-0.279	0.000	0.000	0.000	0.000
174	A	1041	ILE	0	0.003	0.012	24.850	-0.205	-0.205	0.000	0.000	0.000	0.000
175	A	1042	LYS	1	0.925	0.966	28.189	-10.812	-10.812	0.000	0.000	0.000	0.000
176	A	1043	GLU	-1	-0.842	-0.931	30.504	8.272	8.272	0.000	0.000	0.000	0.000
177	A	1044	ALA	0	0.013	0.016	31.453	-0.224	-0.224	0.000	0.000	0.000	0.000
178	A	1045	ILE	0	-0.036	-0.027	27.556	-0.115	-0.115	0.000	0.000	0.000	0.000
179	A	1046	LYS	1	0.804	0.900	32.161	-8.671	-8.671	0.000	0.000	0.000	0.000
180	A	1047	SER	0	-0.054	-0.008	35.299	-0.298	-0.298	0.000	0.000	0.000	0.000
181	A	1048	GLY	0	-0.008	-0.005	36.031	-0.173	-0.173	0.000	0.000	0.000	0.000
182	A	1049	MET	0	-0.062	-0.023	35.315	0.279	0.279	0.000	0.000	0.000	0.000
183	A	1050	LEU	0	0.068	0.042	32.647	-0.107	-0.107	0.000	0.000	0.000	0.000
184	A	1051	GLY	0	0.017	0.005	35.808	0.058	0.058	0.000	0.000	0.000	0.000
185	A	1052	ALA	0	0.042	0.012	34.373	0.144	0.144	0.000	0.000	0.000	0.000
186	A	1053	ALA	0	-0.016	-0.010	34.802	0.139	0.139	0.000	0.000	0.000	0.000
187	A	1054	GLU	-1	-0.877	-0.955	36.383	7.978	7.978	0.000	0.000	0.000	0.000
188	A	1055	ALA	0	0.019	0.010	31.181	0.128	0.128	0.000	0.000	0.000	0.000
189	A	1056	ASN	0	0.021	-0.008	31.863	0.465	0.465	0.000	0.000	0.000	0.000
190	A	1057	LYS	1	0.845	0.904	32.506	-7.944	-7.944	0.000	0.000	0.000	0.000
191	A	1058	ILE	0	-0.002	0.017	29.992	0.063	0.063	0.000	0.000	0.000	0.000
192	A	1059	VAL	0	0.000	0.006	26.948	0.200	0.200	0.000	0.000	0.000	0.000
193	A	1060	ALA	0	0.018	0.003	28.730	0.167	0.167	0.000	0.000	0.000	0.000
194	A	1061	ASP	-1	-0.860	-0.908	31.013	8.417	8.417	0.000	0.000	0.000	0.000
195	A	1062	THR	0	-0.093	-0.048	28.204	0.147	0.147	0.000	0.000	0.000	0.000
196	A	1063	ASP	-1	-0.759	-0.852	25.114	11.663	11.663	0.000	0.000	0.000	0.000
197	A	1064	HIS	0	-0.028	-0.012	23.717	-0.060	-0.060	0.000	0.000	0.000	0.000
198	A	1065	HIS	0	-0.001	-0.001	22.233	0.065	0.065	0.000	0.000	0.000	0.000
199	A	1066	GLN	0	-0.037	-0.007	26.439	-0.572	-0.572	0.000	0.000	0.000	0.000
200	A	1067	THR	0	-0.008	-0.005	26.696	-0.061	-0.061	0.000	0.000	0.000	0.000
201	A	1068	GLY	0	0.018	0.016	24.307	0.228	0.228	0.000	0.000	0.000	0.000
202	A	1069	GLY	0	0.020	-0.010	20.360	0.094	0.094	0.000	0.000	0.000	0.000
203	A	1070	MET	0	0.015	0.018	19.856	-0.658	-0.658	0.000	0.000	0.000	0.000
204	A	1071	TYR	0	-0.018	0.006	13.881	-0.146	-0.146	0.000	0.000	0.000	0.000
205	A	1072	LEU	0	-0.014	0.000	18.171	0.036	0.036	0.000	0.000	0.000	0.000
206	A	1073	ARG	1	0.781	0.907	13.255	-19.168	-19.168	0.000	0.000	0.000	0.000
207	A	1074	ILE	0	-0.025	-0.007	16.708	0.188	0.188	0.000	0.000	0.000	0.000
208	A	1075	ASN	0	0.009	-0.011	14.611	-0.504	-0.504	0.000	0.000	0.000	0.000
209	A	1076	GLN	0	0.018	-0.026	18.419	-0.069	-0.069	0.000	0.000	0.000	0.000
210	A	1077	PHE	0	-0.028	-0.008	21.892	-0.091	-0.091	0.000	0.000	0.000	0.000
211	A	1078	GLY	0	0.032	0.008	23.676	-0.114	-0.114	0.000	0.000	0.000	0.000
212	A	1079	ASP	-1	-0.887	-0.970	26.605	10.108	10.108	0.000	0.000	0.000	0.000
213	A	1080	VAL	0	-0.019	-0.011	20.746	0.025	0.025	0.000	0.000	0.000	0.000
214	A	1081	CYS	0	-0.014	-0.004	20.478	-0.069	-0.069	0.000	0.000	0.000	0.000
215	A	1082	THR	0	-0.005	-0.015	13.649	0.026	0.026	0.000	0.000	0.000	0.000
216	A	1083	VAL	0	-0.054	-0.026	16.490	-0.228	-0.228	0.000	0.000	0.000	0.000
217	A	1084	ASP	-1	-0.769	-0.867	11.618	19.814	19.814	0.000	0.000	0.000	0.000
218	A	1085	ALA	0	0.001	-0.015	14.387	-0.906	-0.906	0.000	0.000	0.000	0.000
219	A	1086	SER	0	0.017	0.012	14.839	0.917	0.917	0.000	0.000	0.000	0.000
220	A	1087	VAL	0	0.080	0.041	11.752	-0.442	-0.442	0.000	0.000	0.000	0.000
221	A	1088	ALA	0	-0.003	0.016	15.141	-0.076	-0.076	0.000	0.000	0.000	0.000
222	A	1089	LYS	1	0.762	0.892	18.329	-12.435	-12.435	0.000	0.000	0.000	0.000
223	A	1090	PHE	0	0.010	-0.004	17.040	-0.491	-0.491	0.000	0.000	0.000	0.000
224	A	1091	ALA	0	0.020	0.022	15.958	0.829	0.829	0.000	0.000	0.000	0.000
225	A	1092	ARG	1	0.850	0.915	12.789	-14.463	-14.463	0.000	0.000	0.000	0.000
226	A	1093	ALA	0	0.052	0.034	9.791	-0.737	-0.737	0.000	0.000	0.000	0.000
227	A	1094	LYS	1	0.784	0.883	8.665	-22.412	-22.412	0.000	0.000	0.000	0.000
228	A	1095	ARG	1	0.731	0.844	12.515	-15.433	-15.433	0.000	0.000	0.000	0.000
229	A	1096	THR	0	0.032	0.032	15.617	0.076	0.076	0.000	0.000	0.000	0.000
230	A	1097	TRP	0	-0.003	0.019	17.632	-0.370	-0.370	0.000	0.000	0.000	0.000
231	A	1098	LYS	1	0.954	0.974	21.390	-10.103	-10.103	0.000	0.000	0.000	0.000
232	A	1099	SER	0	0.014	0.016	24.675	-0.221	-0.221	0.000	0.000	0.000	0.000
233	A	1100	GLY	0	0.040	0.009	27.951	-0.128	-0.128	0.000	0.000	0.000	0.000
234	A	1101	HIS	1	0.800	0.889	25.998	-10.064	-10.064	0.000	0.000	0.000	0.000
235	A	1102	TYR	0	0.053	0.002	26.024	0.259	0.259	0.000	0.000	0.000	0.000
236	A	1103	PHE	0	-0.068	-0.030	20.662	0.377	0.377	0.000	0.000	0.000	0.000
237	A	1104	TYR	0	-0.037	-0.052	20.264	-0.219	-0.219	0.000	0.000	0.000	0.000
238	A	1105	GLU	-1	-0.809	-0.900	18.994	14.392	14.392	0.000	0.000	0.000	0.000
239	A	1106	PRO	0	-0.016	0.012	17.645	-0.343	-0.343	0.000	0.000	0.000	0.000
240	A	1107	LEU	0	0.020	0.004	19.254	0.571	0.571	0.000	0.000	0.000	0.000
241	A	1108	VAL	0	-0.012	0.001	17.840	-0.013	-0.013	0.000	0.000	0.000	0.000
242	A	1109	SER	0	-0.066	-0.065	20.385	-0.011	-0.011	0.000	0.000	0.000	0.000
243	A	1110	GLY	0	-0.006	0.001	23.030	-0.348	-0.348	0.000	0.000	0.000	0.000
244	A	1111	GLY	0	-0.018	0.002	24.402	-0.253	-0.253	0.000	0.000	0.000	0.000
245	A	1112	ASN	0	-0.037	-0.009	23.868	1.013	1.013	0.000	0.000	0.000	0.000
246	A	1113	LEU	0	0.019	0.014	24.069	-0.486	-0.486	0.000	0.000	0.000	0.000
247	A	1114	LEU	0	-0.001	0.008	24.416	0.429	0.429	0.000	0.000	0.000	0.000
248	A	1115	GLY	0	0.029	0.002	25.510	-0.398	-0.398	0.000	0.000	0.000	0.000
249	A	1116	VAL	0	-0.021	0.013	26.173	0.245	0.245	0.000	0.000	0.000	0.000
250	A	1117	TRP	0	0.050	0.024	23.339	-0.276	-0.276	0.000	0.000	0.000	0.000
251	A	1118	VAL	0	-0.010	-0.004	27.503	0.110	0.110	0.000	0.000	0.000	0.000
252	A	1119	LEU	0	-0.036	-0.030	25.996	0.046	0.046	0.000	0.000	0.000	0.000
253	A	1120	PRO	0	0.002	-0.002	30.445	-0.045	-0.045	0.000	0.000	0.000	0.000
254	A	1121	GLU	-1	-0.801	-0.880	33.259	7.703	7.703	0.000	0.000	0.000	0.000
255	A	1122	GLU	-1	-0.710	-0.803	31.952	9.258	9.258	0.000	0.000	0.000	0.000
256	A	1123	TYR	0	-0.008	-0.008	31.298	0.192	0.192	0.000	0.000	0.000	0.000
257	A	1124	ARG	1	0.796	0.880	31.526	-7.879	-7.879	0.000	0.000	0.000	0.000
258	A	1125	LYN	0	-0.011	0.020	23.916	0.084	0.084	0.000	0.000	0.000	0.000
259	A	1126	ILE	0	0.014	-0.012	30.116	-0.091	-0.091	0.000	0.000	0.000	0.000
260	A	1127	GLY	0	0.020	-0.002	29.534	0.111	0.111	0.000	0.000	0.000	0.000
261	A	1128	PHE	0	-0.022	-0.010	29.719	-0.284	-0.284	0.000	0.000	0.000	0.000
262	A	1129	PHE	0	0.017	-0.003	24.011	0.311	0.311	0.000	0.000	0.000	0.000
263	A	1130	TRP	0	-0.004	0.009	29.037	-0.267	-0.267	0.000	0.000	0.000	0.000
264	A	1131	GLU	-1	-0.726	-0.825	28.943	9.684	9.684	0.000	0.000	0.000	0.000
265	A	1132	MET	0	0.012	-0.006	28.747	-0.385	-0.385	0.000	0.000	0.000	0.000
266	A	1133	GLU	-1	-0.847	-0.926	28.444	9.932	9.932	0.000	0.000	0.000	0.000
267	A	1134	SER	0	-0.065	-0.067	31.969	-0.290	-0.290	0.000	0.000	0.000	0.000
268	A	1135	GLY	0	0.022	0.003	33.807	-0.268	-0.268	0.000	0.000	0.000	0.000
269	A	1136	ARG	1	0.880	0.945	32.980	-8.778	-8.778	0.000	0.000	0.000	0.000
270	A	1137	CYS	0	-0.011	0.002	33.193	0.323	0.323	0.000	0.000	0.000	0.000
271	A	1138	PHE	0	0.006	0.004	30.668	-0.167	-0.167	0.000	0.000	0.000	0.000
272	A	1139	ARG	1	0.827	0.903	32.001	-7.403	-7.403	0.000	0.000	0.000	0.000
273	A	1140	ILE	0	0.001	-0.007	27.504	0.030	0.030	0.000	0.000	0.000	0.000
274	A	1141	GLU	-1	-0.738	-0.864	31.246	8.186	8.186	0.000	0.000	0.000	0.000
275	A	1142	ARG	1	0.846	0.916	22.298	-11.346	-11.346	0.000	0.000	0.000	0.000
276	A	1143	ARG	1	0.809	0.894	29.600	-8.050	-8.050	0.000	0.000	0.000	0.000
277	A	1144	ALA	0	0.014	0.012	28.970	0.137	0.137	0.000	0.000	0.000	0.000
278	A	1145	PHE	0	-0.011	-0.014	30.945	-0.217	-0.217	0.000	0.000	0.000	0.000
279	A	1146	PRO	0	0.015	0.012	33.306	0.207	0.207	0.000	0.000	0.000	0.000
280	A	1147	VAL	0	0.034	0.011	35.152	-0.234	-0.234	0.000	0.000	0.000	0.000
281	A	1148	GLY	0	0.005	0.014	35.855	0.157	0.157	0.000	0.000	0.000	0.000
282	A	1149	PRO	0	-0.027	-0.018	34.749	-0.038	-0.038	0.000	0.000	0.000	0.000
283	A	1150	TYR	0	0.023	0.017	31.104	0.285	0.285	0.000	0.000	0.000	0.000
284	A	1151	THR	0	-0.009	-0.006	29.296	-0.242	-0.242	0.000	0.000	0.000	0.000
285	A	1152	PHE	0	0.012	0.002	29.508	0.349	0.349	0.000	0.000	0.000	0.000
286	A	1153	MET	0	-0.011	-0.007	24.408	-0.044	-0.044	0.000	0.000	0.000	0.000
287	A	1154	ARG	1	0.809	0.918	29.196	-8.066	-8.066	0.000	0.000	0.000	0.000
288	A	1155	GLN	0	0.041	0.031	25.718	0.318	0.318	0.000	0.000	0.000	0.000
289	A	1156	ALA	0	-0.001	0.002	29.846	-0.099	-0.099	0.000	0.000	0.000	0.000
290	A	1157	THR	0	-0.001	-0.025	29.430	0.022	0.022	0.000	0.000	0.000	0.000
291	A	1158	GLU	-1	-0.850	-0.917	32.352	7.504	7.504	0.000	0.000	0.000	0.000
292	A	1159	VAL	0	0.043	0.014	34.742	0.088	0.088	0.000	0.000	0.000	0.000
293	A	1160	GLY	0	-0.034	-0.012	36.780	-0.049	-0.049	0.000	0.000	0.000	0.000
294	A	1161	GLY	0	0.009	0.014	40.316	-0.119	-0.119	0.000	0.000	0.000	0.000
295	A	1162	LYS	1	0.919	0.965	36.437	-8.152	-8.152	0.000	0.000	0.000	0.000
296	A	1163	ILE	0	0.022	-0.001	35.965	0.185	0.185	0.000	0.000	0.000	0.000
297	A	1164	SER	0	-0.036	-0.012	32.429	-0.081	-0.081	0.000	0.000	0.000	0.000
298	A	1165	PHE	0	0.017	-0.010	32.544	0.182	0.182	0.000	0.000	0.000	0.000
299	A	1166	VAL	0	-0.024	0.004	26.086	0.105	0.105	0.000	0.000	0.000	0.000
300	A	1167	PHE	0	0.007	-0.003	29.484	-0.116	-0.116	0.000	0.000	0.000	0.000
301	A	1168	TYR	0	-0.007	-0.019	23.041	0.385	0.385	0.000	0.000	0.000	0.000
302	A	1169	VAL	0	0.023	0.022	26.582	-0.343	-0.343	0.000	0.000	0.000	0.000
303	A	1170	LYS	1	0.860	0.933	24.393	-10.762	-10.762	0.000	0.000	0.000	0.000
304	A	1171	VAL	0	0.002	0.013	21.906	-0.222	-0.222	0.000	0.000	0.000	0.000
305	A	1172	SER	0	0.011	-0.001	20.695	-0.144	-0.144	0.000	0.000	0.000	0.000
306	A	1173	ASN	0	0.053	0.018	22.575	-0.047	-0.047	0.000	0.000	0.000	0.000
307	A	1174	ASP	-1	-0.851	-0.927	17.576	15.930	15.930	0.000	0.000	0.000	0.000
308	A	1175	PRO	0	-0.077	-0.021	15.844	0.107	0.107	0.000	0.000	0.000	0.000
309	A	1176	GLU	-1	-0.980	-0.991	14.024	18.345	18.345	0.000	0.000	0.000	0.000
310	A	1177	SER	0	-0.084	-0.077	10.354	1.111	1.111	0.000	0.000	0.000	0.000
311	A	1178	ASP	-1	-0.866	-0.913	10.084	21.229	21.229	0.000	0.000	0.000	0.000
312	A	1179	PRO	0	-0.040	-0.028	11.773	0.025	0.025	0.000	0.000	0.000	0.000
313	A	1180	ILE	0	-0.002	0.012	10.451	1.144	1.144	0.000	0.000	0.000	0.000
314	A	1181	PRO	0	-0.006	-0.019	13.027	-1.174	-1.174	0.000	0.000	0.000	0.000
315	A	1182	LEU	0	0.012	0.013	16.077	0.012	0.012	0.000	0.000	0.000	0.000
316	A	1183	GLN	0	-0.055	-0.047	17.926	-0.072	-0.072	0.000	0.000	0.000	0.000
317	A	1184	SER	0	-0.050	-0.025	20.555	-0.124	-0.124	0.000	0.000	0.000	0.000
318	A	1185	ARG	1	0.802	0.870	21.490	-11.637	-11.637	0.000	0.000	0.000	0.000
319	A	1186	ASP	-1	-0.701	-0.820	25.000	9.811	9.811	0.000	0.000	0.000	0.000
320	A	1187	TYR	0	-0.055	-0.010	27.787	-0.535	-0.535	0.000	0.000	0.000	0.000
321	A	1188	THR	0	0.044	0.007	26.792	-0.136	-0.136	0.000	0.000	0.000	0.000
322	A	1189	ALA	0	0.008	0.016	28.390	-0.283	-0.283	0.000	0.000	0.000	0.000
323	A	1190	LEU	0	0.009	0.010	30.122	-0.268	-0.268	0.000	0.000	0.000	0.000
324	A	1191	ALA	0	-0.004	-0.004	32.240	-0.281	-0.281	0.000	0.000	0.000	0.000
325	A	1192	GLY	0	-0.031	-0.029	32.632	-0.229	-0.229	0.000	0.000	0.000	0.000
326	A	1193	ARG	1	0.896	0.952	34.094	-7.310	-7.310	0.000	0.000	0.000	0.000
327	A	1194	ASP	-1	-0.779	-0.892	35.410	8.210	8.210	0.000	0.000	0.000	0.000
328	A	1195	ASN	0	-0.030	-0.016	36.702	-0.094	-0.094	0.000	0.000	0.000	0.000
329	A	1196	ALA	0	0.004	0.013	36.609	-0.211	-0.211	0.000	0.000	0.000	0.000
330	A	1197	PRO	0	-0.012	-0.013	38.523	0.033	0.033	0.000	0.000	0.000	0.000
331	A	1198	THR	0	0.054	0.036	39.226	0.091	0.091	0.000	0.000	0.000	0.000
332	A	1199	ASN	0	0.019	-0.003	40.448	0.009	0.009	0.000	0.000	0.000	0.000
333	A	1200	LEU	0	-0.020	-0.018	42.493	-0.133	-0.133	0.000	0.000	0.000	0.000
334	A	1201	GLY	0	-0.019	-0.006	44.256	-0.133	-0.133	0.000	0.000	0.000	0.000
335	A	1202	LYS	1	0.936	0.977	42.961	-6.823	-6.823	0.000	0.000	0.000	0.000
336	A	1203	PRO	0	-0.005	-0.007	41.312	0.145	0.145	0.000	0.000	0.000	0.000
337	A	1204	TYR	0	0.016	-0.005	33.498	0.022	0.022	0.000	0.000	0.000	0.000
338	A	1205	PRO	0	-0.019	-0.002	36.716	0.097	0.097	0.000	0.000	0.000	0.000
339	A	1206	THR	0	-0.024	-0.012	31.001	0.105	0.105	0.000	0.000	0.000	0.000
340	A	1207	LEU	0	-0.044	-0.024	32.753	-0.118	-0.118	0.000	0.000	0.000	0.000
341	A	1208	ALA	0	-0.010	0.014	31.582	0.294	0.294	0.000	0.000	0.000	0.000
342	A	1209	LYS	1	0.835	0.880	29.524	-8.403	-8.403	0.000	0.000	0.000	0.000
343	A	1210	ASP	-1	-0.822	-0.906	23.969	10.942	10.942	0.000	0.000	0.000	0.000
344	A	1211	LEU	0	-0.035	-0.030	23.607	-0.079	-0.079	0.000	0.000	0.000	0.000
345	A	1212	ASP	-1	-0.726	-0.858	19.530	13.091	13.091	0.000	0.000	0.000	0.000
346	A	1213	TYR	0	-0.032	0.008	21.690	0.285	0.285	0.000	0.000	0.000	0.000
347	A	1214	PRO	0	-0.021	-0.013	23.089	-0.066	-0.066	0.000	0.000	0.000	0.000
348	A	1215	LYS	1	0.873	0.926	16.063	-14.792	-14.792	0.000	0.000	0.000	0.000
349	A	1216	LYS	1	0.976	0.970	19.946	-11.220	-11.220	0.000	0.000	0.000	0.000
350	A	1217	ARG	1	0.828	0.911	17.178	-13.269	-13.269	0.000	0.000	0.000	0.000
351	A	1218	ASP	-1	-0.812	-0.881	16.281	14.830	14.830	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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