FMO DATABASE

FMODB ID: 6YMLZ

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	OptHSide
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	-5719940.280537
FMO2-HF: Nuclear repulsion	5582196.549935
FMO2-HF: Total energy	-137743.730603
FMO2-MP2: Total energy	-138141.98126

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.
-90.003	-94.107	35.382	-17.194	-14.081	0.146

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 : -0.748 / q_NPA : -0.854

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	-0.014	-0.005	3.171	-6.720	-3.777	0.025	-1.484	-1.485	0.008
4	A	871	PHE	0	-0.061	-0.023	3.312	-3.457	-2.688	0.003	-0.266	-0.506	0.000
5	A	872	GLU	-1	-0.735	-0.817	3.080	21.657	22.987	0.060	-0.820	-0.570	-0.008
6	A	873	ALA	0	-0.012	-0.004	3.397	3.459	4.048	0.026	-0.268	-0.347	-0.001
7	A	874	GLY	0	0.038	0.009	4.190	-5.867	-5.775	-0.001	-0.016	-0.074	0.000
8	A	875	ASP	-1	-0.941	-0.986	4.955	46.003	46.144	-0.001	-0.005	-0.135	0.000
9	A	876	ASN	0	-0.026	-0.018	6.990	-2.639	-2.639	0.000	0.000	0.000	0.000
10	A	877	LYS	1	0.980	0.971	9.674	-28.638	-28.638	0.000	0.000	0.000	0.000
11	A	878	LEU	0	-0.023	-0.002	11.486	-1.057	-1.057	0.000	0.000	0.000	0.000
12	A	879	GLY	0	0.001	0.000	13.226	-1.444	-1.444	0.000	0.000	0.000	0.000
13	A	880	GLY	0	-0.003	0.010	11.690	1.968	1.968	0.000	0.000	0.000	0.000
14	A	881	ALA	0	0.004	0.000	9.580	-0.199	-0.199	0.000	0.000	0.000	0.000
15	A	882	LEU	0	0.003	-0.010	8.489	1.709	1.709	0.000	0.000	0.000	0.000
16	A	883	ASN	0	0.055	0.029	4.456	4.186	4.318	-0.001	-0.009	-0.121	0.000
17	A	884	ALA	0	0.003	-0.011	2.156	-0.661	-2.643	5.965	-1.774	-2.209	0.001
18	A	885	LYS	1	0.840	0.901	1.759	-146.344	-154.536	29.307	-12.551	-8.563	0.146
19	A	886	HIS	0	-0.064	-0.011	6.063	-4.519	-4.519	0.000	0.000	0.000	0.000
20	A	887	VAL	0	-0.030	-0.023	7.110	-3.303	-3.303	0.000	0.000	0.000	0.000
21	A	888	GLU	-1	-0.804	-0.879	4.972	47.595	47.669	-0.001	-0.001	-0.071	0.000
22	A	889	LYS	1	0.841	0.927	7.874	-22.793	-22.793	0.000	0.000	0.000	0.000
23	A	890	TYR	0	-0.097	-0.074	10.927	-2.185	-2.185	0.000	0.000	0.000	0.000
24	A	891	GLY	0	0.041	0.017	12.119	-0.958	-0.958	0.000	0.000	0.000	0.000
25	A	892	ASP	-1	-0.885	-0.945	10.386	24.779	24.779	0.000	0.000	0.000	0.000
26	A	893	ASN	0	0.014	0.010	11.830	-0.743	-0.743	0.000	0.000	0.000	0.000
27	A	894	PHE	0	0.004	-0.005	8.846	-1.027	-1.027	0.000	0.000	0.000	0.000
28	A	895	LYS	1	0.858	0.918	7.807	-18.038	-18.038	0.000	0.000	0.000	0.000
29	A	896	ASN	0	-0.017	-0.011	7.452	-0.208	-0.208	0.000	0.000	0.000	0.000
30	A	897	GLY	0	0.054	0.043	7.553	-1.662	-1.662	0.000	0.000	0.000	0.000
31	A	898	MET	0	-0.081	-0.039	8.449	-1.551	-1.551	0.000	0.000	0.000	0.000
32	A	899	HIS	0	-0.011	0.001	11.708	1.340	1.340	0.000	0.000	0.000	0.000
33	A	900	LYS	1	0.773	0.860	13.827	-14.964	-14.964	0.000	0.000	0.000	0.000
34	A	901	PRO	0	0.006	0.023	16.208	0.362	0.362	0.000	0.000	0.000	0.000
35	A	902	GLU	-1	-0.821	-0.913	17.805	12.867	12.867	0.000	0.000	0.000	0.000
36	A	903	PHE	0	-0.029	-0.025	20.979	0.125	0.125	0.000	0.000	0.000	0.000
37	A	904	HIS	0	-0.002	-0.009	23.930	-0.279	-0.279	0.000	0.000	0.000	0.000
38	A	905	GLU	-1	-0.857	-0.934	27.054	10.214	10.214	0.000	0.000	0.000	0.000
39	A	906	ASP	-1	-0.885	-0.938	29.142	8.755	8.755	0.000	0.000	0.000	0.000
40	A	907	GLY	0	0.064	0.010	29.510	-0.215	-0.215	0.000	0.000	0.000	0.000
41	A	908	LEU	0	-0.025	-0.013	24.655	0.186	0.186	0.000	0.000	0.000	0.000
42	A	909	HIS	0	-0.043	0.003	28.003	0.400	0.400	0.000	0.000	0.000	0.000
43	A	910	LYS	1	0.887	0.967	29.876	-9.017	-9.017	0.000	0.000	0.000	0.000
44	A	911	PRO	0	-0.006	0.006	27.348	0.322	0.322	0.000	0.000	0.000	0.000
45	A	912	MET	0	-0.013	0.007	19.954	-0.064	-0.064	0.000	0.000	0.000	0.000
46	A	913	GLU	-1	-0.916	-0.962	21.035	13.130	13.130	0.000	0.000	0.000	0.000
47	A	914	VAL	0	0.005	0.029	15.413	0.324	0.324	0.000	0.000	0.000	0.000
48	A	915	GLY	0	0.036	0.021	15.461	0.346	0.346	0.000	0.000	0.000	0.000
49	A	916	GLY	0	-0.007	-0.003	16.484	0.596	0.596	0.000	0.000	0.000	0.000
50	A	917	LYS	1	0.835	0.919	15.223	-19.676	-19.676	0.000	0.000	0.000	0.000
51	A	918	LYS	1	0.929	0.958	20.445	-11.837	-11.837	0.000	0.000	0.000	0.000
52	A	919	PHE	0	-0.025	-0.023	18.727	0.117	0.117	0.000	0.000	0.000	0.000
53	A	920	GLU	-1	-0.859	-0.940	24.257	9.998	9.998	0.000	0.000	0.000	0.000
54	A	921	SER	0	0.002	-0.023	26.420	-0.303	-0.303	0.000	0.000	0.000	0.000
55	A	922	GLY	0	0.083	0.024	23.989	0.530	0.530	0.000	0.000	0.000	0.000
56	A	923	PHE	0	0.017	0.002	23.689	0.513	0.513	0.000	0.000	0.000	0.000
57	A	924	HIS	0	-0.025	0.001	24.776	0.478	0.478	0.000	0.000	0.000	0.000
58	A	925	TYR	0	-0.022	-0.010	15.604	0.780	0.780	0.000	0.000	0.000	0.000
59	A	926	LEU	0	0.026	0.009	19.952	0.704	0.704	0.000	0.000	0.000	0.000
60	A	927	LEU	0	-0.052	-0.033	21.054	0.253	0.253	0.000	0.000	0.000	0.000
61	A	928	GLU	-1	-0.803	-0.870	17.400	17.486	17.486	0.000	0.000	0.000	0.000
62	A	929	CYS	0	-0.033	-0.027	16.607	0.968	0.968	0.000	0.000	0.000	0.000
63	A	930	HIS	0	-0.014	-0.026	17.024	0.702	0.702	0.000	0.000	0.000	0.000
64	A	931	GLU	-1	-0.836	-0.861	18.054	15.283	15.283	0.000	0.000	0.000	0.000
65	A	932	LEU	0	-0.030	0.001	12.490	0.933	0.933	0.000	0.000	0.000	0.000
66	A	933	GLY	0	0.058	0.018	12.449	-0.758	-0.758	0.000	0.000	0.000	0.000
67	A	934	GLY	0	0.028	0.011	13.306	-0.047	-0.047	0.000	0.000	0.000	0.000
68	A	935	LYS	1	0.776	0.882	15.770	-17.663	-17.663	0.000	0.000	0.000	0.000
69	A	936	ASN	0	0.015	0.016	15.755	1.455	1.455	0.000	0.000	0.000	0.000
70	A	937	ALA	0	0.053	0.004	15.184	0.724	0.724	0.000	0.000	0.000	0.000
71	A	938	SER	0	0.004	0.002	16.180	0.813	0.813	0.000	0.000	0.000	0.000
72	A	939	GLY	0	0.025	0.017	17.502	-0.380	-0.380	0.000	0.000	0.000	0.000
73	A	940	GLY	0	-0.010	0.012	18.503	-0.553	-0.553	0.000	0.000	0.000	0.000
74	A	941	TYR	0	-0.003	-0.056	19.358	0.814	0.814	0.000	0.000	0.000	0.000
75	A	942	GLY	0	0.051	0.037	21.952	-0.087	-0.087	0.000	0.000	0.000	0.000
76	A	943	GLY	0	-0.003	-0.015	22.538	0.816	0.816	0.000	0.000	0.000	0.000
77	A	944	PRO	0	0.067	0.032	23.185	-0.395	-0.395	0.000	0.000	0.000	0.000
78	A	945	LEU	0	-0.080	-0.027	25.940	-0.408	-0.408	0.000	0.000	0.000	0.000
79	A	946	CYS	0	-0.049	-0.032	27.206	-0.400	-0.400	0.000	0.000	0.000	0.000
80	A	947	GLU	-1	-0.861	-0.938	26.193	12.044	12.044	0.000	0.000	0.000	0.000
81	A	948	ASP	-1	-0.901	-0.951	27.766	10.148	10.148	0.000	0.000	0.000	0.000
82	A	949	PRO	0	-0.042	-0.021	25.355	-0.300	-0.300	0.000	0.000	0.000	0.000
83	A	950	TYR	0	-0.062	-0.045	23.266	-0.132	-0.132	0.000	0.000	0.000	0.000
84	A	951	GLY	0	0.083	0.068	29.982	-0.176	-0.176	0.000	0.000	0.000	0.000
85	A	952	SER	0	-0.009	-0.026	33.173	-0.018	-0.018	0.000	0.000	0.000	0.000
86	A	953	GLU	-1	-0.893	-0.945	36.209	7.912	7.912	0.000	0.000	0.000	0.000
87	A	954	VAL	0	0.006	0.005	30.782	-0.151	-0.151	0.000	0.000	0.000	0.000
88	A	955	GLN	0	0.014	0.018	33.812	-0.144	-0.144	0.000	0.000	0.000	0.000
89	A	956	ALA	0	0.016	0.016	35.380	-0.124	-0.124	0.000	0.000	0.000	0.000
90	A	957	MET	0	-0.053	-0.027	35.740	-0.106	-0.106	0.000	0.000	0.000	0.000
91	A	958	THR	0	-0.004	-0.025	32.760	0.001	0.001	0.000	0.000	0.000	0.000
92	A	959	GLU	-1	-0.833	-0.893	35.581	7.414	7.414	0.000	0.000	0.000	0.000
93	A	960	LYS	1	0.817	0.893	38.581	-7.119	-7.119	0.000	0.000	0.000	0.000
94	A	961	LEU	0	0.018	0.009	34.694	-0.097	-0.097	0.000	0.000	0.000	0.000
95	A	962	LEU	0	-0.008	-0.011	35.587	-0.010	-0.010	0.000	0.000	0.000	0.000
96	A	963	LYS	1	0.862	0.918	38.048	-7.188	-7.188	0.000	0.000	0.000	0.000
97	A	964	GLU	-1	-0.880	-0.922	40.614	6.996	6.996	0.000	0.000	0.000	0.000
98	A	965	ALA	0	-0.046	-0.026	37.651	-0.077	-0.077	0.000	0.000	0.000	0.000
99	A	966	ASP	-1	-0.874	-0.923	39.588	7.228	7.228	0.000	0.000	0.000	0.000
100	A	967	SER	0	-0.061	-0.035	42.273	-0.202	-0.202	0.000	0.000	0.000	0.000
101	A	968	ASP	-1	-0.771	-0.835	39.277	7.255	7.255	0.000	0.000	0.000	0.000
102	A	969	ARG	1	0.834	0.920	42.357	-6.616	-6.616	0.000	0.000	0.000	0.000
103	A	970	THR	0	-0.022	-0.026	40.447	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	971	LEU	0	-0.012	0.006	36.802	0.182	0.182	0.000	0.000	0.000	0.000
105	A	972	CYS	0	-0.028	0.006	35.542	-0.109	-0.109	0.000	0.000	0.000	0.000
106	A	973	PHE	0	0.010	-0.006	34.254	-0.012	-0.012	0.000	0.000	0.000	0.000
107	A	974	ASN	0	-0.012	-0.018	39.612	-0.139	-0.139	0.000	0.000	0.000	0.000
108	A	975	ASN	0	-0.023	-0.021	40.802	-0.033	-0.033	0.000	0.000	0.000	0.000
109	A	976	PHE	0	0.004	-0.014	35.102	-0.024	-0.024	0.000	0.000	0.000	0.000
110	A	977	GLN	0	-0.047	-0.008	40.480	-0.132	-0.132	0.000	0.000	0.000	0.000
111	A	978	ASP	-1	-0.837	-0.885	41.237	6.741	6.741	0.000	0.000	0.000	0.000
112	A	979	PRO	0	-0.004	-0.011	42.335	0.107	0.107	0.000	0.000	0.000	0.000
113	A	980	CYS	0	0.025	0.020	38.307	0.161	0.161	0.000	0.000	0.000	0.000
114	A	981	PRO	0	-0.077	-0.018	37.186	-0.122	-0.122	0.000	0.000	0.000	0.000
115	A	982	GLN	0	0.000	-0.019	38.263	0.173	0.173	0.000	0.000	0.000	0.000
116	A	983	LEU	0	-0.048	-0.006	34.220	-0.120	-0.120	0.000	0.000	0.000	0.000
117	A	984	THR	0	0.021	0.003	38.643	0.004	0.004	0.000	0.000	0.000	0.000
118	A	985	LYS	1	0.954	0.954	39.705	-6.595	-6.595	0.000	0.000	0.000	0.000
119	A	986	GLU	-1	-0.854	-0.929	40.182	6.958	6.958	0.000	0.000	0.000	0.000
120	A	987	GLN	0	0.040	0.020	37.661	0.085	0.085	0.000	0.000	0.000	0.000
121	A	988	VAL	0	0.050	0.027	34.761	0.197	0.197	0.000	0.000	0.000	0.000
122	A	989	ALA	0	-0.039	-0.022	35.216	0.232	0.232	0.000	0.000	0.000	0.000
123	A	990	MET	0	-0.025	-0.017	36.383	0.119	0.119	0.000	0.000	0.000	0.000
124	A	991	CYS	0	-0.019	0.002	31.648	0.122	0.122	0.000	0.000	0.000	0.000
125	A	992	LYS	1	0.868	0.959	31.253	-8.370	-8.370	0.000	0.000	0.000	0.000
126	A	993	GLY	0	0.008	0.006	29.392	-0.129	-0.129	0.000	0.000	0.000	0.000
127	A	994	PHE	0	-0.005	0.003	27.473	0.117	0.117	0.000	0.000	0.000	0.000
128	A	995	ASP	-1	-0.773	-0.854	23.098	12.350	12.350	0.000	0.000	0.000	0.000
129	A	996	TYR	0	0.039	0.001	23.537	-0.122	-0.122	0.000	0.000	0.000	0.000
130	A	997	GLY	0	0.021	0.029	20.469	0.151	0.151	0.000	0.000	0.000	0.000
131	A	998	ASP	-1	-0.807	-0.874	20.756	11.615	11.615	0.000	0.000	0.000	0.000
132	A	999	LYS	1	0.718	0.842	19.866	-12.528	-12.528	0.000	0.000	0.000	0.000
133	A	1000	THR	0	-0.095	-0.068	23.927	-0.426	-0.426	0.000	0.000	0.000	0.000
134	A	1001	LEU	0	0.005	0.020	26.918	-0.446	-0.446	0.000	0.000	0.000	0.000
135	A	1002	LYS	1	0.868	0.936	28.878	-7.963	-7.963	0.000	0.000	0.000	0.000
136	A	1003	LEU	0	0.022	0.009	29.571	0.053	0.053	0.000	0.000	0.000	0.000
137	A	1004	PRO	0	0.025	0.001	31.391	-0.251	-0.251	0.000	0.000	0.000	0.000
138	A	1005	CYS	0	-0.098	-0.028	34.163	-0.210	-0.210	0.000	0.000	0.000	0.000
139	A	1006	GLY	0	0.011	0.015	35.928	-0.213	-0.213	0.000	0.000	0.000	0.000
140	A	1007	PRO	0	-0.091	-0.058	34.854	0.149	0.149	0.000	0.000	0.000	0.000
141	A	1008	LEU	0	0.027	0.024	30.532	-0.140	-0.140	0.000	0.000	0.000	0.000
142	A	1009	PRO	0	-0.036	-0.013	34.721	-0.062	-0.062	0.000	0.000	0.000	0.000
143	A	1010	TRP	0	0.029	0.011	30.915	0.239	0.239	0.000	0.000	0.000	0.000
144	A	1011	PRO	0	0.003	0.006	34.485	-0.237	-0.237	0.000	0.000	0.000	0.000
145	A	1012	ALA	0	0.009	-0.017	37.485	0.011	0.011	0.000	0.000	0.000	0.000
146	A	1013	GLY	0	0.030	0.016	40.032	0.029	0.029	0.000	0.000	0.000	0.000
147	A	1014	LEU	0	-0.070	-0.011	32.795	0.077	0.077	0.000	0.000	0.000	0.000
148	A	1015	PRO	0	0.007	0.012	34.816	-0.107	-0.107	0.000	0.000	0.000	0.000
149	A	1016	GLU	-1	-0.816	-0.902	35.292	7.315	7.315	0.000	0.000	0.000	0.000
150	A	1017	PRO	0	-0.003	-0.002	31.830	0.034	0.034	0.000	0.000	0.000	0.000
151	A	1018	GLY	0	0.015	-0.004	32.817	-0.201	-0.201	0.000	0.000	0.000	0.000
152	A	1019	TYR	0	-0.071	-0.039	32.714	-0.086	-0.086	0.000	0.000	0.000	0.000
153	A	1020	VAL	0	0.005	0.009	28.989	0.253	0.253	0.000	0.000	0.000	0.000
154	A	1021	PRO	0	-0.046	-0.016	28.479	-0.175	-0.175	0.000	0.000	0.000	0.000
155	A	1022	LYS	1	0.847	0.895	29.653	-8.139	-8.139	0.000	0.000	0.000	0.000
156	A	1023	THR	0	-0.055	-0.056	29.936	0.120	0.120	0.000	0.000	0.000	0.000
157	A	1024	ASN	0	0.000	0.028	24.442	0.006	0.006	0.000	0.000	0.000	0.000
158	A	1025	PRO	0	0.041	0.020	25.570	0.325	0.325	0.000	0.000	0.000	0.000
159	A	1026	LEU	0	0.019	-0.006	23.803	0.068	0.068	0.000	0.000	0.000	0.000
160	A	1027	HIS	0	0.020	0.046	18.699	0.248	0.248	0.000	0.000	0.000	0.000
161	A	1028	GLY	0	0.061	0.032	20.064	-0.460	-0.460	0.000	0.000	0.000	0.000
162	A	1029	ARG	1	0.793	0.899	16.928	-14.477	-14.477	0.000	0.000	0.000	0.000
163	A	1030	TRP	0	-0.058	-0.047	19.982	-0.815	-0.815	0.000	0.000	0.000	0.000
164	A	1031	ILE	0	0.003	0.003	20.567	0.558	0.558	0.000	0.000	0.000	0.000
165	A	1032	THR	0	-0.047	-0.047	23.492	-0.506	-0.506	0.000	0.000	0.000	0.000
166	A	1033	VAL	0	-0.013	-0.012	25.480	0.072	0.072	0.000	0.000	0.000	0.000
167	A	1034	SER	0	-0.013	-0.010	28.995	-0.289	-0.289	0.000	0.000	0.000	0.000
168	A	1035	GLY	0	0.086	0.052	29.586	0.134	0.134	0.000	0.000	0.000	0.000
169	A	1036	GLY	0	0.031	0.017	26.378	0.204	0.204	0.000	0.000	0.000	0.000
170	A	1037	GLN	0	0.027	-0.010	24.094	0.174	0.174	0.000	0.000	0.000	0.000
171	A	1038	ALA	0	0.040	0.017	24.423	-0.191	-0.191	0.000	0.000	0.000	0.000
172	A	1039	ALA	0	0.007	0.007	26.349	-0.176	-0.176	0.000	0.000	0.000	0.000
173	A	1040	PHE	0	0.023	0.003	29.619	-0.265	-0.265	0.000	0.000	0.000	0.000
174	A	1041	ILE	0	0.003	0.008	25.238	-0.202	-0.202	0.000	0.000	0.000	0.000
175	A	1042	LYS	1	0.930	0.970	28.481	-10.761	-10.761	0.000	0.000	0.000	0.000
176	A	1043	GLU	-1	-0.832	-0.904	30.607	8.371	8.371	0.000	0.000	0.000	0.000
177	A	1044	ALA	0	-0.001	0.008	31.552	-0.227	-0.227	0.000	0.000	0.000	0.000
178	A	1045	ILE	0	-0.015	-0.022	27.640	-0.117	-0.117	0.000	0.000	0.000	0.000
179	A	1046	LYS	1	0.812	0.896	32.280	-8.709	-8.709	0.000	0.000	0.000	0.000
180	A	1047	SER	0	-0.074	-0.020	35.438	-0.301	-0.301	0.000	0.000	0.000	0.000
181	A	1048	GLY	0	-0.004	-0.005	36.149	-0.175	-0.175	0.000	0.000	0.000	0.000
182	A	1049	MET	0	-0.060	-0.021	35.411	0.286	0.286	0.000	0.000	0.000	0.000
183	A	1050	LEU	0	0.019	0.018	32.586	-0.138	-0.138	0.000	0.000	0.000	0.000
184	A	1051	GLY	0	0.029	0.004	35.850	0.088	0.088	0.000	0.000	0.000	0.000
185	A	1052	ALA	0	0.015	0.004	34.373	0.159	0.159	0.000	0.000	0.000	0.000
186	A	1053	ALA	0	-0.013	-0.005	34.790	0.150	0.150	0.000	0.000	0.000	0.000
187	A	1054	GLU	-1	-0.813	-0.920	36.376	8.070	8.070	0.000	0.000	0.000	0.000
188	A	1055	ALA	0	-0.016	-0.004	31.212	0.139	0.139	0.000	0.000	0.000	0.000
189	A	1056	ASN	0	0.026	-0.009	31.843	0.444	0.444	0.000	0.000	0.000	0.000
190	A	1057	LYS	1	0.863	0.921	32.784	-7.989	-7.989	0.000	0.000	0.000	0.000
191	A	1058	ILE	0	0.000	0.013	30.393	0.056	0.056	0.000	0.000	0.000	0.000
192	A	1059	VAL	0	0.006	0.006	27.062	0.193	0.193	0.000	0.000	0.000	0.000
193	A	1060	ALA	0	0.026	0.011	28.974	0.157	0.157	0.000	0.000	0.000	0.000
194	A	1061	ASP	-1	-0.876	-0.928	31.230	8.321	8.321	0.000	0.000	0.000	0.000
195	A	1062	THR	0	-0.078	-0.033	28.571	0.140	0.140	0.000	0.000	0.000	0.000
196	A	1063	ASP	-1	-0.748	-0.839	25.232	11.634	11.634	0.000	0.000	0.000	0.000
197	A	1064	HIS	0	-0.032	-0.031	23.840	-0.094	-0.094	0.000	0.000	0.000	0.000
198	A	1065	HIS	0	0.000	-0.003	22.345	0.080	0.080	0.000	0.000	0.000	0.000
199	A	1066	GLN	0	-0.056	-0.011	26.513	-0.592	-0.592	0.000	0.000	0.000	0.000
200	A	1067	THR	0	-0.007	-0.008	27.066	-0.073	-0.073	0.000	0.000	0.000	0.000
201	A	1068	GLY	0	0.023	0.022	24.476	0.215	0.215	0.000	0.000	0.000	0.000
202	A	1069	GLY	0	0.020	-0.005	20.591	0.098	0.098	0.000	0.000	0.000	0.000
203	A	1070	MET	0	0.022	0.017	20.189	-0.657	-0.657	0.000	0.000	0.000	0.000
204	A	1071	TYR	0	-0.047	-0.003	14.403	-0.231	-0.231	0.000	0.000	0.000	0.000
205	A	1072	LEU	0	-0.020	-0.001	18.240	0.017	0.017	0.000	0.000	0.000	0.000
206	A	1073	ARG	1	0.752	0.891	13.335	-18.548	-18.548	0.000	0.000	0.000	0.000
207	A	1074	ILE	0	-0.017	-0.006	16.603	0.133	0.133	0.000	0.000	0.000	0.000
208	A	1075	ASN	0	0.020	0.001	14.288	-0.502	-0.502	0.000	0.000	0.000	0.000
209	A	1076	GLN	0	0.025	-0.024	18.121	-0.101	-0.101	0.000	0.000	0.000	0.000
210	A	1077	PHE	0	-0.029	-0.013	21.545	-0.107	-0.107	0.000	0.000	0.000	0.000
211	A	1078	GLY	0	0.043	0.015	23.243	-0.109	-0.109	0.000	0.000	0.000	0.000
212	A	1079	ASP	-1	-0.830	-0.919	26.217	9.973	9.973	0.000	0.000	0.000	0.000
213	A	1080	VAL	0	-0.015	-0.004	20.270	0.003	0.003	0.000	0.000	0.000	0.000
214	A	1081	CYS	0	-0.023	0.000	20.091	-0.090	-0.090	0.000	0.000	0.000	0.000
215	A	1082	THR	0	0.001	-0.012	13.254	0.006	0.006	0.000	0.000	0.000	0.000
216	A	1083	VAL	0	-0.044	-0.024	16.226	-0.226	-0.226	0.000	0.000	0.000	0.000
217	A	1084	ASP	-1	-0.766	-0.869	11.896	18.631	18.631	0.000	0.000	0.000	0.000
218	A	1085	ALA	0	-0.013	-0.020	14.343	-0.839	-0.839	0.000	0.000	0.000	0.000
219	A	1086	SER	0	0.023	0.017	14.982	0.938	0.938	0.000	0.000	0.000	0.000
220	A	1087	VAL	0	0.084	0.041	12.018	-0.439	-0.439	0.000	0.000	0.000	0.000
221	A	1088	ALA	0	-0.018	0.006	15.419	-0.069	-0.069	0.000	0.000	0.000	0.000
222	A	1089	LYS	1	0.757	0.892	18.647	-12.260	-12.260	0.000	0.000	0.000	0.000
223	A	1090	PHE	0	0.004	-0.007	17.173	-0.509	-0.509	0.000	0.000	0.000	0.000
224	A	1091	ALA	0	0.014	0.019	16.125	0.817	0.817	0.000	0.000	0.000	0.000
225	A	1092	ARG	1	0.844	0.908	12.890	-14.111	-14.111	0.000	0.000	0.000	0.000
226	A	1093	ALA	0	0.057	0.030	9.843	-0.694	-0.694	0.000	0.000	0.000	0.000
227	A	1094	LYS	1	0.789	0.867	8.219	-21.552	-21.552	0.000	0.000	0.000	0.000
228	A	1095	ARG	1	0.701	0.814	12.346	-15.137	-15.137	0.000	0.000	0.000	0.000
229	A	1096	THR	0	0.029	0.026	15.340	0.039	0.039	0.000	0.000	0.000	0.000
230	A	1097	TRP	0	-0.005	0.012	17.240	-0.336	-0.336	0.000	0.000	0.000	0.000
231	A	1098	LYS	1	0.870	0.906	20.997	-10.013	-10.013	0.000	0.000	0.000	0.000
232	A	1099	SER	0	0.013	0.016	24.245	-0.211	-0.211	0.000	0.000	0.000	0.000
233	A	1100	GLY	0	0.042	0.010	27.563	-0.130	-0.130	0.000	0.000	0.000	0.000
234	A	1101	HIS	1	0.798	0.881	25.686	-9.864	-9.864	0.000	0.000	0.000	0.000
235	A	1102	TYR	0	0.047	0.005	25.665	0.249	0.249	0.000	0.000	0.000	0.000
236	A	1103	PHE	0	-0.047	-0.023	20.615	0.374	0.374	0.000	0.000	0.000	0.000
237	A	1104	TYR	0	-0.020	-0.026	20.004	-0.216	-0.216	0.000	0.000	0.000	0.000
238	A	1105	GLU	-1	-0.807	-0.879	18.781	14.233	14.233	0.000	0.000	0.000	0.000
239	A	1106	PRO	0	0.006	0.026	17.470	-0.369	-0.369	0.000	0.000	0.000	0.000
240	A	1107	LEU	0	0.004	-0.004	19.287	0.529	0.529	0.000	0.000	0.000	0.000
241	A	1108	VAL	0	-0.017	-0.005	18.033	0.000	0.000	0.000	0.000	0.000	0.000
242	A	1109	SER	0	-0.053	-0.061	20.611	0.051	0.051	0.000	0.000	0.000	0.000
243	A	1110	GLY	0	-0.007	-0.001	23.200	-0.347	-0.347	0.000	0.000	0.000	0.000
244	A	1111	GLY	0	-0.036	-0.005	24.553	-0.275	-0.275	0.000	0.000	0.000	0.000
245	A	1112	ASN	0	-0.035	-0.024	23.911	0.960	0.960	0.000	0.000	0.000	0.000
246	A	1113	LEU	0	0.021	0.010	24.041	-0.486	-0.486	0.000	0.000	0.000	0.000
247	A	1114	LEU	0	-0.011	0.004	24.272	0.412	0.412	0.000	0.000	0.000	0.000
248	A	1115	GLY	0	0.033	0.006	25.292	-0.390	-0.390	0.000	0.000	0.000	0.000
249	A	1116	VAL	0	-0.039	0.000	25.909	0.228	0.228	0.000	0.000	0.000	0.000
250	A	1117	TRP	0	0.059	0.029	23.441	-0.260	-0.260	0.000	0.000	0.000	0.000
251	A	1118	VAL	0	-0.008	0.000	27.239	0.098	0.098	0.000	0.000	0.000	0.000
252	A	1119	LEU	0	-0.029	-0.025	25.695	0.052	0.052	0.000	0.000	0.000	0.000
253	A	1120	PRO	0	0.004	-0.001	30.130	-0.045	-0.045	0.000	0.000	0.000	0.000
254	A	1121	GLU	-1	-0.805	-0.876	32.969	7.629	7.629	0.000	0.000	0.000	0.000
255	A	1122	GLU	-1	-0.734	-0.820	31.738	9.076	9.076	0.000	0.000	0.000	0.000
256	A	1123	TYR	0	0.003	-0.007	31.042	0.172	0.172	0.000	0.000	0.000	0.000
257	A	1124	ARG	1	0.780	0.863	31.347	-7.776	-7.776	0.000	0.000	0.000	0.000
258	A	1125	LYN	0	-0.012	0.025	23.568	0.078	0.078	0.000	0.000	0.000	0.000
259	A	1126	ILE	0	0.013	-0.015	29.906	-0.080	-0.080	0.000	0.000	0.000	0.000
260	A	1127	GLY	0	0.023	0.001	29.338	0.103	0.103	0.000	0.000	0.000	0.000
261	A	1128	PHE	0	-0.010	-0.008	29.529	-0.271	-0.271	0.000	0.000	0.000	0.000
262	A	1129	PHE	0	0.010	-0.008	23.603	0.321	0.321	0.000	0.000	0.000	0.000
263	A	1130	TRP	0	-0.008	0.007	28.915	-0.251	-0.251	0.000	0.000	0.000	0.000
264	A	1131	GLU	-1	-0.707	-0.797	28.845	9.604	9.604	0.000	0.000	0.000	0.000
265	A	1132	MET	0	0.028	0.003	28.722	-0.375	-0.375	0.000	0.000	0.000	0.000
266	A	1133	GLU	-1	-0.843	-0.934	28.518	9.842	9.842	0.000	0.000	0.000	0.000
267	A	1134	SER	0	-0.037	-0.057	31.986	-0.291	-0.291	0.000	0.000	0.000	0.000
268	A	1135	GLY	0	0.026	0.003	33.784	-0.267	-0.267	0.000	0.000	0.000	0.000
269	A	1136	ARG	1	0.873	0.933	32.646	-8.825	-8.825	0.000	0.000	0.000	0.000
270	A	1137	CYS	0	-0.023	-0.006	33.135	0.281	0.281	0.000	0.000	0.000	0.000
271	A	1138	PHE	0	0.015	0.010	30.645	-0.164	-0.164	0.000	0.000	0.000	0.000
272	A	1139	ARG	1	0.810	0.878	31.907	-7.327	-7.327	0.000	0.000	0.000	0.000
273	A	1140	ILE	0	-0.013	-0.015	27.428	0.034	0.034	0.000	0.000	0.000	0.000
274	A	1141	GLU	-1	-0.706	-0.841	31.100	8.053	8.053	0.000	0.000	0.000	0.000
275	A	1142	ARG	1	0.835	0.906	22.300	-11.151	-11.151	0.000	0.000	0.000	0.000
276	A	1143	ARG	1	0.799	0.874	29.513	-7.972	-7.972	0.000	0.000	0.000	0.000
277	A	1144	ALA	0	0.016	0.012	28.827	0.134	0.134	0.000	0.000	0.000	0.000
278	A	1145	PHE	0	-0.010	-0.011	30.861	-0.218	-0.218	0.000	0.000	0.000	0.000
279	A	1146	PRO	0	0.020	0.015	33.290	0.201	0.201	0.000	0.000	0.000	0.000
280	A	1147	VAL	0	0.021	0.003	35.131	-0.229	-0.229	0.000	0.000	0.000	0.000
281	A	1148	GLY	0	0.010	0.016	35.927	0.155	0.155	0.000	0.000	0.000	0.000
282	A	1149	PRO	0	-0.029	-0.018	35.087	-0.035	-0.035	0.000	0.000	0.000	0.000
283	A	1150	TYR	0	0.025	0.013	31.464	0.273	0.273	0.000	0.000	0.000	0.000
284	A	1151	THR	0	-0.002	-0.002	29.284	-0.235	-0.235	0.000	0.000	0.000	0.000
285	A	1152	PHE	0	0.021	0.006	29.552	0.337	0.337	0.000	0.000	0.000	0.000
286	A	1153	MET	0	-0.010	-0.005	24.121	-0.069	-0.069	0.000	0.000	0.000	0.000
287	A	1154	ARG	1	0.797	0.899	29.223	-8.004	-8.004	0.000	0.000	0.000	0.000
288	A	1155	GLN	0	0.041	0.029	25.769	0.308	0.308	0.000	0.000	0.000	0.000
289	A	1156	ALA	0	-0.006	0.000	29.863	-0.094	-0.094	0.000	0.000	0.000	0.000
290	A	1157	THR	0	-0.014	-0.032	29.514	0.017	0.017	0.000	0.000	0.000	0.000
291	A	1158	GLU	-1	-0.799	-0.881	32.369	7.488	7.488	0.000	0.000	0.000	0.000
292	A	1159	VAL	0	0.018	0.008	34.757	0.090	0.090	0.000	0.000	0.000	0.000
293	A	1160	GLY	0	-0.015	-0.001	36.799	-0.045	-0.045	0.000	0.000	0.000	0.000
294	A	1161	GLY	0	0.002	0.007	40.350	-0.119	-0.119	0.000	0.000	0.000	0.000
295	A	1162	LYS	1	0.890	0.960	35.578	-8.324	-8.324	0.000	0.000	0.000	0.000
296	A	1163	ILE	0	0.019	-0.007	36.103	0.182	0.182	0.000	0.000	0.000	0.000
297	A	1164	SER	0	-0.018	-0.007	32.544	-0.162	-0.162	0.000	0.000	0.000	0.000
298	A	1165	PHE	0	0.002	-0.010	32.645	0.188	0.188	0.000	0.000	0.000	0.000
299	A	1166	VAL	0	-0.029	-0.003	26.310	0.119	0.119	0.000	0.000	0.000	0.000
300	A	1167	PHE	0	0.014	0.004	29.668	-0.114	-0.114	0.000	0.000	0.000	0.000
301	A	1168	TYR	0	-0.005	-0.015	23.131	0.370	0.370	0.000	0.000	0.000	0.000
302	A	1169	VAL	0	0.027	0.025	26.737	-0.343	-0.343	0.000	0.000	0.000	0.000
303	A	1170	LYS	1	0.826	0.910	24.224	-10.637	-10.637	0.000	0.000	0.000	0.000
304	A	1171	VAL	0	0.001	0.012	22.032	-0.233	-0.233	0.000	0.000	0.000	0.000
305	A	1172	SER	0	-0.007	0.001	20.344	-0.127	-0.127	0.000	0.000	0.000	0.000
306	A	1173	ASN	0	0.060	0.014	22.547	-0.005	-0.005	0.000	0.000	0.000	0.000
307	A	1174	ASP	-1	-0.864	-0.931	17.431	15.451	15.451	0.000	0.000	0.000	0.000
308	A	1175	PRO	0	-0.052	-0.012	15.643	0.125	0.125	0.000	0.000	0.000	0.000
309	A	1176	GLU	-1	-0.881	-0.936	14.219	17.702	17.702	0.000	0.000	0.000	0.000
310	A	1177	SER	0	-0.063	-0.073	10.500	1.006	1.006	0.000	0.000	0.000	0.000
311	A	1178	ASP	-1	-0.875	-0.909	9.583	20.348	20.348	0.000	0.000	0.000	0.000
312	A	1179	PRO	0	-0.009	-0.011	11.387	0.015	0.015	0.000	0.000	0.000	0.000
313	A	1180	ILE	0	-0.006	0.007	9.852	1.048	1.048	0.000	0.000	0.000	0.000
314	A	1181	PRO	0	-0.009	-0.016	12.482	-1.052	-1.052	0.000	0.000	0.000	0.000
315	A	1182	LEU	0	0.002	0.009	15.473	0.017	0.017	0.000	0.000	0.000	0.000
316	A	1183	GLN	0	-0.056	-0.046	17.399	-0.012	-0.012	0.000	0.000	0.000	0.000
317	A	1184	SER	0	-0.035	-0.031	20.101	-0.120	-0.120	0.000	0.000	0.000	0.000
318	A	1185	ARG	1	0.804	0.870	21.442	-11.504	-11.504	0.000	0.000	0.000	0.000
319	A	1186	ASP	-1	-0.709	-0.812	24.688	9.695	9.695	0.000	0.000	0.000	0.000
320	A	1187	TYR	0	-0.046	-0.012	27.664	-0.523	-0.523	0.000	0.000	0.000	0.000
321	A	1188	THR	0	0.038	0.007	26.726	-0.144	-0.144	0.000	0.000	0.000	0.000
322	A	1189	ALA	0	0.011	0.018	28.047	-0.278	-0.278	0.000	0.000	0.000	0.000
323	A	1190	LEU	0	0.014	0.013	29.809	-0.267	-0.267	0.000	0.000	0.000	0.000
324	A	1191	ALA	0	0.023	0.006	32.105	-0.281	-0.281	0.000	0.000	0.000	0.000
325	A	1192	GLY	0	-0.020	-0.018	32.580	-0.249	-0.249	0.000	0.000	0.000	0.000
326	A	1193	ARG	1	0.890	0.953	34.038	-7.251	-7.251	0.000	0.000	0.000	0.000
327	A	1194	ASP	-1	-0.756	-0.874	35.136	8.175	8.175	0.000	0.000	0.000	0.000
328	A	1195	ASN	0	-0.018	-0.012	36.264	-0.061	-0.061	0.000	0.000	0.000	0.000
329	A	1196	ALA	0	0.004	0.013	36.204	-0.208	-0.208	0.000	0.000	0.000	0.000
330	A	1197	PRO	0	-0.017	-0.012	38.145	0.031	0.031	0.000	0.000	0.000	0.000
331	A	1198	THR	0	0.035	0.023	38.670	0.085	0.085	0.000	0.000	0.000	0.000
332	A	1199	ASN	0	0.008	-0.010	40.162	0.015	0.015	0.000	0.000	0.000	0.000
333	A	1200	LEU	0	-0.006	-0.008	42.256	-0.129	-0.129	0.000	0.000	0.000	0.000
334	A	1201	GLY	0	-0.018	-0.005	43.982	-0.129	-0.129	0.000	0.000	0.000	0.000
335	A	1202	LYS	1	0.873	0.940	42.195	-6.883	-6.883	0.000	0.000	0.000	0.000
336	A	1203	PRO	0	-0.005	-0.009	40.926	0.148	0.148	0.000	0.000	0.000	0.000
337	A	1204	TYR	0	-0.005	-0.016	33.003	0.011	0.011	0.000	0.000	0.000	0.000
338	A	1205	PRO	0	-0.026	-0.009	36.595	0.091	0.091	0.000	0.000	0.000	0.000
339	A	1206	THR	0	-0.019	-0.007	30.645	0.100	0.100	0.000	0.000	0.000	0.000
340	A	1207	LEU	0	-0.041	-0.023	32.429	-0.108	-0.108	0.000	0.000	0.000	0.000
341	A	1208	ALA	0	-0.017	0.004	31.197	0.288	0.288	0.000	0.000	0.000	0.000
342	A	1209	LYS	1	0.832	0.873	29.456	-8.349	-8.349	0.000	0.000	0.000	0.000
343	A	1210	ASP	-1	-0.800	-0.875	23.912	10.858	10.858	0.000	0.000	0.000	0.000
344	A	1211	LEU	0	-0.012	-0.018	23.195	-0.070	-0.070	0.000	0.000	0.000	0.000
345	A	1212	ASP	-1	-0.709	-0.843	19.652	12.825	12.825	0.000	0.000	0.000	0.000
346	A	1213	TYR	0	-0.025	0.010	21.636	0.317	0.317	0.000	0.000	0.000	0.000
347	A	1214	PRO	0	-0.026	-0.016	23.199	-0.063	-0.063	0.000	0.000	0.000	0.000
348	A	1215	LYS	1	0.875	0.922	16.069	-14.395	-14.395	0.000	0.000	0.000	0.000
349	A	1216	LYS	1	0.961	0.968	19.884	-11.217	-11.217	0.000	0.000	0.000	0.000
350	A	1217	ARG	1	0.790	0.870	17.263	-12.947	-12.947	0.000	0.000	0.000	0.000
351	A	1218	ASP	-1	-0.796	-0.865	16.235	14.453	14.453	0.000	0.000	0.000	0.000

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