FMO DATABASE

FMODB ID: KGGM3

Calculation Name: 5GVU-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5GVU

Chain ID: B

ChEMBL ID:

UniProt ID: P19711

Base Structure: X-ray

Registration Date: 2023-09-21

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	355
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5669359.452951
FMO2-HF: Nuclear repulsion	5527658.585025
FMO2-HF: Total energy	-141700.867927
FMO2-MP2: Total energy	-142112.181256

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(B:208:GLU)

Summations of interaction energy for fragment #1(B:208: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.
-75.678	-71.105	0.852	-2.205	-3.22	0.017

Interaction energy analysis for fragmet #1(B:208:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.914 / q_NPA : -0.959

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	B	210	VAL	0	0.039	0.019	2.854	-10.977	-7.442	0.821	-1.969	-2.387	0.016
4	B	211	LYS	1	0.958	1.002	3.138	-45.711	-44.861	0.032	-0.225	-0.658	0.001
5	B	212	LYS	1	0.985	0.997	5.397	-43.334	-43.146	-0.001	-0.011	-0.175	0.000
6	B	213	ILE	0	0.009	0.009	7.143	-3.035	-3.035	0.000	0.000	0.000	0.000
7	B	214	THR	0	-0.007	-0.037	7.416	-2.502	-2.502	0.000	0.000	0.000	0.000
8	B	215	SER	0	-0.059	-0.020	9.507	-1.672	-1.672	0.000	0.000	0.000	0.000
9	B	216	MET	0	-0.081	0.010	11.799	-0.334	-0.334	0.000	0.000	0.000	0.000
10	B	217	ASN	0	0.022	0.005	14.229	-0.883	-0.883	0.000	0.000	0.000	0.000
11	B	218	ARG	1	0.874	0.932	17.964	-12.009	-12.009	0.000	0.000	0.000	0.000
12	B	219	GLY	0	0.079	0.037	20.521	-0.417	-0.417	0.000	0.000	0.000	0.000
13	B	220	ASP	-1	-0.960	-0.956	15.384	17.968	17.968	0.000	0.000	0.000	0.000
14	B	221	PHE	0	0.047	0.000	16.669	0.117	0.117	0.000	0.000	0.000	0.000
15	B	222	LYS	1	0.866	0.934	9.360	-23.321	-23.321	0.000	0.000	0.000	0.000
16	B	223	GLN	0	0.117	0.072	12.911	-0.948	-0.948	0.000	0.000	0.000	0.000
17	B	224	ILE	0	-0.063	-0.040	7.743	2.090	2.090	0.000	0.000	0.000	0.000
18	B	225	THR	0	0.016	-0.003	9.804	-1.306	-1.306	0.000	0.000	0.000	0.000
19	B	226	LEU	0	0.014	0.020	5.891	-0.452	-0.452	0.000	0.000	0.000	0.000
20	B	227	ALA	0	0.005	-0.018	9.524	-0.179	-0.179	0.000	0.000	0.000	0.000
21	B	228	THR	0	-0.002	0.009	7.797	-0.434	-0.434	0.000	0.000	0.000	0.000
22	B	229	GLY	0	0.031	0.014	11.028	0.193	0.193	0.000	0.000	0.000	0.000
23	B	230	ALA	0	0.004	0.006	14.375	-0.717	-0.717	0.000	0.000	0.000	0.000
24	B	231	GLY	0	-0.037	-0.010	10.689	-0.317	-0.317	0.000	0.000	0.000	0.000
25	B	232	LYS	1	0.953	0.947	10.070	-17.185	-17.185	0.000	0.000	0.000	0.000
26	B	233	THR	0	0.032	0.021	11.050	0.033	0.033	0.000	0.000	0.000	0.000
27	B	234	THR	0	-0.017	-0.016	13.317	-0.574	-0.574	0.000	0.000	0.000	0.000
28	B	235	GLU	-1	-0.871	-0.956	10.014	20.411	20.411	0.000	0.000	0.000	0.000
29	B	236	LEU	0	-0.052	-0.010	5.868	1.855	1.855	0.000	0.000	0.000	0.000
30	B	237	PRO	0	0.024	0.000	8.776	1.254	1.254	0.000	0.000	0.000	0.000
31	B	238	LYS	1	0.857	0.932	11.313	-21.246	-21.246	0.000	0.000	0.000	0.000
32	B	239	ALA	0	0.022	0.011	6.306	-0.270	-0.270	0.000	0.000	0.000	0.000
33	B	240	VAL	0	-0.003	-0.007	8.083	0.594	0.594	0.000	0.000	0.000	0.000
34	B	241	ILE	0	-0.018	-0.013	9.517	-0.738	-0.738	0.000	0.000	0.000	0.000
35	B	242	GLU	-1	-0.796	-0.887	10.550	18.694	18.694	0.000	0.000	0.000	0.000
36	B	243	GLU	-1	-0.953	-0.963	6.725	29.918	29.918	0.000	0.000	0.000	0.000
37	B	244	ILE	0	-0.025	0.000	10.039	-1.307	-1.307	0.000	0.000	0.000	0.000
38	B	245	GLY	0	0.002	-0.001	13.181	-1.248	-1.248	0.000	0.000	0.000	0.000
39	B	246	ARG	1	0.859	0.887	15.322	-16.526	-16.526	0.000	0.000	0.000	0.000
40	B	247	HIS	0	0.006	0.006	17.809	-0.237	-0.237	0.000	0.000	0.000	0.000
41	B	248	LYS	1	0.878	0.966	16.518	-15.814	-15.814	0.000	0.000	0.000	0.000
42	B	249	ARG	1	0.950	0.989	19.312	-11.523	-11.523	0.000	0.000	0.000	0.000
43	B	250	VAL	0	-0.022	-0.009	14.682	0.364	0.364	0.000	0.000	0.000	0.000
44	B	251	LEU	0	-0.001	0.007	17.928	-0.423	-0.423	0.000	0.000	0.000	0.000
45	B	252	VAL	0	-0.001	-0.001	15.974	0.881	0.881	0.000	0.000	0.000	0.000
46	B	253	LEU	0	-0.023	0.001	18.485	-0.715	-0.715	0.000	0.000	0.000	0.000
47	B	254	ILE	0	0.032	0.004	19.451	0.439	0.439	0.000	0.000	0.000	0.000
48	B	255	PRO	0	0.014	0.004	21.696	-0.587	-0.587	0.000	0.000	0.000	0.000
49	B	256	LEU	0	0.030	0.013	24.913	-0.457	-0.457	0.000	0.000	0.000	0.000
50	B	257	ARG	1	1.005	0.980	25.745	-8.803	-8.803	0.000	0.000	0.000	0.000
51	B	258	ALA	0	0.019	0.014	27.691	0.103	0.103	0.000	0.000	0.000	0.000
52	B	259	ALA	0	0.031	0.015	22.875	0.092	0.092	0.000	0.000	0.000	0.000
53	B	260	ALA	0	0.037	0.016	22.768	0.384	0.384	0.000	0.000	0.000	0.000
54	B	261	GLU	-1	-0.946	-0.980	23.596	10.063	10.063	0.000	0.000	0.000	0.000
55	B	262	SER	0	-0.019	-0.001	24.239	0.130	0.130	0.000	0.000	0.000	0.000
56	B	263	VAL	0	0.033	0.013	18.330	0.203	0.203	0.000	0.000	0.000	0.000
57	B	264	TYR	0	-0.018	-0.004	20.963	0.307	0.307	0.000	0.000	0.000	0.000
58	B	265	GLN	0	-0.013	-0.015	23.057	0.150	0.150	0.000	0.000	0.000	0.000
59	B	266	TYR	0	0.016	0.006	16.741	-0.089	-0.089	0.000	0.000	0.000	0.000
60	B	267	MET	0	-0.006	0.007	15.013	0.392	0.392	0.000	0.000	0.000	0.000
61	B	268	ARG	1	0.913	0.973	19.967	-10.469	-10.469	0.000	0.000	0.000	0.000
62	B	269	LEU	0	-0.029	-0.010	22.531	-0.239	-0.239	0.000	0.000	0.000	0.000
63	B	270	LYS	1	0.911	0.973	16.531	-16.250	-16.250	0.000	0.000	0.000	0.000
64	B	271	HIS	0	-0.052	-0.044	15.395	0.992	0.992	0.000	0.000	0.000	0.000
65	B	272	PRO	0	0.064	0.032	19.570	-0.152	-0.152	0.000	0.000	0.000	0.000
66	B	273	SER	0	0.001	-0.005	19.673	-0.074	-0.074	0.000	0.000	0.000	0.000
67	B	274	ILE	0	-0.062	-0.015	16.004	-0.007	-0.007	0.000	0.000	0.000	0.000
68	B	275	SER	0	0.026	0.027	19.698	-0.469	-0.469	0.000	0.000	0.000	0.000
69	B	276	PHE	0	0.062	0.020	17.470	0.630	0.630	0.000	0.000	0.000	0.000
70	B	277	ASN	0	-0.062	-0.044	22.386	-0.354	-0.354	0.000	0.000	0.000	0.000
71	B	278	LEU	0	0.050	0.029	23.778	0.404	0.404	0.000	0.000	0.000	0.000
72	B	279	ARG	1	0.747	0.881	26.226	-10.898	-10.898	0.000	0.000	0.000	0.000
73	B	280	ILE	0	0.011	-0.016	27.564	0.175	0.175	0.000	0.000	0.000	0.000
74	B	281	GLY	0	-0.025	0.001	30.001	-0.151	-0.151	0.000	0.000	0.000	0.000
75	B	282	ASP	-1	-0.884	-0.939	33.626	8.167	8.167	0.000	0.000	0.000	0.000
76	B	283	MET	0	-0.011	-0.011	33.467	0.226	0.226	0.000	0.000	0.000	0.000
77	B	284	LYS	1	0.945	0.984	30.947	-9.440	-9.440	0.000	0.000	0.000	0.000
78	B	285	GLU	-1	-0.901	-0.963	32.806	8.384	8.384	0.000	0.000	0.000	0.000
79	B	286	GLY	0	-0.020	0.000	33.491	-0.021	-0.021	0.000	0.000	0.000	0.000
80	B	287	ASP	-1	-0.870	-0.936	28.009	10.557	10.557	0.000	0.000	0.000	0.000
81	B	288	MET	0	0.033	0.010	27.466	0.322	0.322	0.000	0.000	0.000	0.000
82	B	289	ALA	0	-0.074	-0.029	26.037	0.160	0.160	0.000	0.000	0.000	0.000
83	B	290	THR	0	0.001	-0.005	22.784	0.224	0.224	0.000	0.000	0.000	0.000
84	B	291	GLY	0	0.031	0.040	20.522	0.422	0.422	0.000	0.000	0.000	0.000
85	B	292	ILE	0	-0.003	0.008	14.795	0.297	0.297	0.000	0.000	0.000	0.000
86	B	293	THR	0	-0.044	-0.033	18.931	-0.839	-0.839	0.000	0.000	0.000	0.000
87	B	294	TYR	0	0.038	0.023	16.351	0.169	0.169	0.000	0.000	0.000	0.000
88	B	295	ALA	0	0.027	0.004	21.888	-0.631	-0.631	0.000	0.000	0.000	0.000
89	B	296	SER	0	0.031	0.028	23.537	0.378	0.378	0.000	0.000	0.000	0.000
90	B	297	TYR	0	0.019	-0.005	20.526	-0.139	-0.139	0.000	0.000	0.000	0.000
91	B	298	GLY	0	0.052	0.009	26.456	-0.207	-0.207	0.000	0.000	0.000	0.000
92	B	299	TYR	0	-0.031	0.001	28.007	-0.375	-0.375	0.000	0.000	0.000	0.000
93	B	300	PHE	0	0.034	0.002	25.231	-0.192	-0.192	0.000	0.000	0.000	0.000
94	B	301	CYS	0	-0.050	0.001	29.564	-0.043	-0.043	0.000	0.000	0.000	0.000
95	B	302	GLN	0	-0.066	-0.038	32.023	-0.444	-0.444	0.000	0.000	0.000	0.000
96	B	303	MET	0	-0.046	-0.020	29.935	-0.163	-0.163	0.000	0.000	0.000	0.000
97	B	304	PRO	0	0.053	0.046	34.403	0.064	0.064	0.000	0.000	0.000	0.000
98	B	305	GLN	0	0.065	0.000	31.065	0.125	0.125	0.000	0.000	0.000	0.000
99	B	306	PRO	0	-0.055	-0.034	33.311	0.243	0.243	0.000	0.000	0.000	0.000
100	B	307	LYS	1	0.971	0.973	33.725	-7.762	-7.762	0.000	0.000	0.000	0.000
101	B	308	LEU	0	-0.002	0.018	28.617	0.248	0.248	0.000	0.000	0.000	0.000
102	B	309	ARG	1	0.953	0.980	28.935	-9.354	-9.354	0.000	0.000	0.000	0.000
103	B	310	ALA	0	-0.019	-0.014	28.624	0.298	0.298	0.000	0.000	0.000	0.000
104	B	311	ALA	0	0.016	0.019	28.227	0.161	0.161	0.000	0.000	0.000	0.000
105	B	312	MET	0	-0.044	-0.021	22.840	0.404	0.404	0.000	0.000	0.000	0.000
106	B	313	VAL	0	-0.017	-0.015	23.662	0.536	0.536	0.000	0.000	0.000	0.000
107	B	314	GLU	-1	-0.929	-0.945	24.611	10.826	10.826	0.000	0.000	0.000	0.000
108	B	315	TYR	0	-0.051	-0.029	20.245	0.016	0.016	0.000	0.000	0.000	0.000
109	B	316	SER	0	-0.083	-0.046	16.903	0.136	0.136	0.000	0.000	0.000	0.000
110	B	317	TYR	0	-0.004	-0.034	12.486	0.206	0.206	0.000	0.000	0.000	0.000
111	B	318	ILE	0	0.035	0.038	16.478	-0.424	-0.424	0.000	0.000	0.000	0.000
112	B	319	PHE	0	-0.008	-0.024	10.837	0.929	0.929	0.000	0.000	0.000	0.000
113	B	320	LEU	0	0.005	-0.015	16.142	-0.745	-0.745	0.000	0.000	0.000	0.000
114	B	321	ASP	-1	-0.776	-0.910	15.978	17.568	17.568	0.000	0.000	0.000	0.000
115	B	322	GLU	-1	-0.966	-0.994	17.317	12.839	12.839	0.000	0.000	0.000	0.000
116	B	323	TYR	0	0.014	0.008	16.071	-0.933	-0.933	0.000	0.000	0.000	0.000
117	B	324	HIS	0	0.020	0.016	19.323	-0.841	-0.841	0.000	0.000	0.000	0.000
118	B	325	CYS	0	-0.079	-0.018	22.155	-0.371	-0.371	0.000	0.000	0.000	0.000
119	B	326	ALA	0	0.042	0.027	24.764	-0.491	-0.491	0.000	0.000	0.000	0.000
120	B	327	THR	0	0.033	0.013	26.685	-0.283	-0.283	0.000	0.000	0.000	0.000
121	B	328	PRO	0	0.054	0.023	29.058	0.201	0.201	0.000	0.000	0.000	0.000
122	B	329	GLU	-1	-0.879	-0.951	29.274	9.401	9.401	0.000	0.000	0.000	0.000
123	B	330	GLN	0	-0.038	-0.027	22.619	-0.111	-0.111	0.000	0.000	0.000	0.000
124	B	331	LEU	0	0.013	-0.001	26.516	0.234	0.234	0.000	0.000	0.000	0.000
125	B	332	ALA	0	0.023	0.031	28.440	-0.058	-0.058	0.000	0.000	0.000	0.000
126	B	333	ILE	0	-0.034	-0.014	25.445	0.044	0.044	0.000	0.000	0.000	0.000
127	B	334	ILE	0	-0.008	-0.019	22.651	0.120	0.120	0.000	0.000	0.000	0.000
128	B	335	GLY	0	0.059	0.048	25.285	0.174	0.174	0.000	0.000	0.000	0.000
129	B	336	LYS	1	0.850	0.914	28.392	-9.084	-9.084	0.000	0.000	0.000	0.000
130	B	337	ILE	0	-0.040	-0.037	22.624	-0.095	-0.095	0.000	0.000	0.000	0.000
131	B	338	HIS	0	-0.027	-0.001	24.301	0.000	0.000	0.000	0.000	0.000	0.000
132	B	339	ARG	1	0.939	0.980	26.291	-9.056	-9.056	0.000	0.000	0.000	0.000
133	B	340	PHE	0	-0.031	-0.005	26.043	-0.259	-0.259	0.000	0.000	0.000	0.000
134	B	341	SER	0	0.063	0.021	23.178	0.313	0.313	0.000	0.000	0.000	0.000
135	B	342	GLU	-1	-0.835	-0.919	22.955	11.225	11.225	0.000	0.000	0.000	0.000
136	B	343	SER	0	-0.118	-0.062	24.176	0.086	0.086	0.000	0.000	0.000	0.000
137	B	344	ILE	0	-0.021	-0.014	21.287	0.030	0.030	0.000	0.000	0.000	0.000
138	B	345	ARG	1	0.889	0.969	15.317	-15.884	-15.884	0.000	0.000	0.000	0.000
139	B	346	VAL	0	0.003	0.017	17.523	0.056	0.056	0.000	0.000	0.000	0.000
140	B	347	VAL	0	0.006	-0.006	11.184	1.064	1.064	0.000	0.000	0.000	0.000
141	B	348	ALA	0	0.005	0.035	14.472	-0.665	-0.665	0.000	0.000	0.000	0.000
142	B	349	MET	0	-0.060	-0.012	12.089	1.927	1.927	0.000	0.000	0.000	0.000
143	B	350	THR	0	0.025	0.011	13.638	-1.220	-1.220	0.000	0.000	0.000	0.000
144	B	351	ALA	0	-0.041	-0.036	13.463	1.276	1.276	0.000	0.000	0.000	0.000
145	B	352	THR	0	0.006	0.027	15.092	0.072	0.072	0.000	0.000	0.000	0.000
146	B	404	PHE	0	0.023	-0.005	32.741	-0.044	-0.044	0.000	0.000	0.000	0.000
147	B	405	VAL	0	0.027	0.016	38.274	-0.115	-0.115	0.000	0.000	0.000	0.000
148	B	406	PRO	0	-0.026	0.003	39.306	0.134	0.134	0.000	0.000	0.000	0.000
149	B	407	THR	0	0.016	-0.008	40.308	0.043	0.043	0.000	0.000	0.000	0.000
150	B	408	ARG	1	0.983	0.997	43.032	-6.698	-6.698	0.000	0.000	0.000	0.000
151	B	468	ASP	-1	-0.849	-0.961	35.961	8.606	8.606	0.000	0.000	0.000	0.000
152	B	469	THR	0	-0.009	-0.010	38.548	-0.113	-0.113	0.000	0.000	0.000	0.000
153	B	470	GLY	0	0.013	0.008	36.567	-0.094	-0.094	0.000	0.000	0.000	0.000
154	B	471	LEU	0	0.011	0.004	37.614	0.029	0.029	0.000	0.000	0.000	0.000
155	B	472	LYS	1	0.789	0.899	31.733	-9.352	-9.352	0.000	0.000	0.000	0.000
156	B	473	CYS	0	-0.076	-0.034	37.308	-0.248	-0.248	0.000	0.000	0.000	0.000
157	B	474	GLU	-1	-0.782	-0.895	33.301	9.379	9.379	0.000	0.000	0.000	0.000
158	B	475	LYS	1	0.855	0.940	37.656	-7.544	-7.544	0.000	0.000	0.000	0.000
159	B	476	ARG	1	0.944	0.978	34.933	-8.204	-8.204	0.000	0.000	0.000	0.000
160	B	477	VAL	0	0.019	0.008	38.161	-0.175	-0.175	0.000	0.000	0.000	0.000
161	B	478	ARG	1	0.861	0.934	40.695	-6.443	-6.443	0.000	0.000	0.000	0.000
162	B	479	VAL	0	0.025	0.001	41.724	-0.033	-0.033	0.000	0.000	0.000	0.000
163	B	480	SER	0	-0.037	-0.009	44.497	-0.010	-0.010	0.000	0.000	0.000	0.000
164	B	481	SER	0	0.022	-0.001	47.873	-0.039	-0.039	0.000	0.000	0.000	0.000
165	B	482	LYS	1	0.877	0.951	49.868	-5.665	-5.665	0.000	0.000	0.000	0.000
166	B	483	ILE	0	0.008	0.034	51.564	0.111	0.111	0.000	0.000	0.000	0.000
167	B	484	PRO	0	0.050	0.021	50.057	-0.111	-0.111	0.000	0.000	0.000	0.000
168	B	485	PHE	0	-0.053	-0.027	47.247	0.064	0.064	0.000	0.000	0.000	0.000
169	B	486	ILE	0	-0.008	-0.009	43.227	0.161	0.161	0.000	0.000	0.000	0.000
170	B	487	VAL	0	0.041	0.036	45.228	-0.125	-0.125	0.000	0.000	0.000	0.000
171	B	488	THR	0	-0.066	-0.044	41.891	0.159	0.159	0.000	0.000	0.000	0.000
172	B	489	GLY	0	0.088	0.024	42.931	-0.175	-0.175	0.000	0.000	0.000	0.000
173	B	490	LEU	0	-0.059	-0.032	40.565	0.206	0.206	0.000	0.000	0.000	0.000
174	B	491	LYS	1	0.954	0.978	40.948	-7.059	-7.059	0.000	0.000	0.000	0.000
175	B	492	ARG	1	0.945	0.966	40.453	-6.645	-6.645	0.000	0.000	0.000	0.000
176	B	493	MET	0	-0.049	-0.017	35.043	-0.070	-0.070	0.000	0.000	0.000	0.000
177	B	494	ALA	0	0.086	0.050	36.134	-0.139	-0.139	0.000	0.000	0.000	0.000
178	B	495	VAL	0	-0.072	-0.035	32.967	0.201	0.201	0.000	0.000	0.000	0.000
179	B	496	THR	0	-0.041	-0.021	28.606	0.109	0.109	0.000	0.000	0.000	0.000
180	B	497	VAL	0	0.031	0.048	24.792	-0.111	-0.111	0.000	0.000	0.000	0.000
181	B	498	GLY	0	0.025	-0.030	25.321	0.056	0.056	0.000	0.000	0.000	0.000
182	B	499	GLU	-1	-0.787	-0.901	25.787	10.134	10.134	0.000	0.000	0.000	0.000
183	B	500	GLN	0	-0.034	-0.040	28.030	-0.226	-0.226	0.000	0.000	0.000	0.000
184	B	501	ALA	0	-0.040	-0.012	25.249	-0.139	-0.139	0.000	0.000	0.000	0.000
185	B	502	GLN	0	0.015	-0.004	23.710	-0.265	-0.265	0.000	0.000	0.000	0.000
186	B	503	ARG	1	0.831	0.945	27.405	-9.052	-9.052	0.000	0.000	0.000	0.000
187	B	504	ARG	1	0.926	0.977	27.225	-10.812	-10.812	0.000	0.000	0.000	0.000
188	B	505	GLY	0	0.004	0.017	27.515	-0.148	-0.148	0.000	0.000	0.000	0.000
189	B	517	ARG	1	0.862	0.921	33.174	-8.873	-8.873	0.000	0.000	0.000	0.000
190	B	518	SER	0	0.015	0.035	39.397	-0.019	-0.019	0.000	0.000	0.000	0.000
191	B	519	GLN	0	0.030	0.017	38.245	0.334	0.334	0.000	0.000	0.000	0.000
192	B	520	GLU	-1	-0.898	-0.959	36.869	7.706	7.706	0.000	0.000	0.000	0.000
193	B	521	THR	0	-0.049	-0.022	33.695	0.188	0.188	0.000	0.000	0.000	0.000
194	B	522	ALA	0	-0.008	-0.002	29.730	-0.048	-0.048	0.000	0.000	0.000	0.000
195	B	523	THR	0	-0.034	-0.023	29.884	0.221	0.221	0.000	0.000	0.000	0.000
196	B	524	GLY	0	0.010	-0.012	26.133	0.188	0.188	0.000	0.000	0.000	0.000
197	B	525	SER	0	0.019	0.015	25.036	0.409	0.409	0.000	0.000	0.000	0.000
198	B	526	LYS	1	0.855	0.931	26.874	-10.429	-10.429	0.000	0.000	0.000	0.000
199	B	527	ASP	-1	-0.866	-0.928	29.137	8.998	8.998	0.000	0.000	0.000	0.000
200	B	528	TYR	0	-0.038	-0.040	28.159	-0.208	-0.208	0.000	0.000	0.000	0.000
201	B	529	HIS	0	0.063	0.023	31.245	0.010	0.010	0.000	0.000	0.000	0.000
202	B	530	TYR	0	0.033	0.013	34.445	-0.238	-0.238	0.000	0.000	0.000	0.000
203	B	531	ASP	-1	-0.797	-0.914	31.775	9.125	9.125	0.000	0.000	0.000	0.000
204	B	532	LEU	0	-0.026	-0.020	31.402	0.052	0.052	0.000	0.000	0.000	0.000
205	B	533	LEU	0	-0.017	-0.004	33.548	-0.071	-0.071	0.000	0.000	0.000	0.000
206	B	534	GLN	0	-0.018	-0.018	35.836	-0.192	-0.192	0.000	0.000	0.000	0.000
207	B	535	ALA	0	0.006	0.008	32.692	-0.082	-0.082	0.000	0.000	0.000	0.000
208	B	536	GLN	0	0.027	0.028	34.628	-0.157	-0.157	0.000	0.000	0.000	0.000
209	B	537	ARG	1	0.971	0.999	37.330	-7.558	-7.558	0.000	0.000	0.000	0.000
210	B	538	TYR	0	-0.070	-0.055	33.998	-0.187	-0.187	0.000	0.000	0.000	0.000
211	B	539	GLY	0	0.015	0.004	36.108	0.183	0.183	0.000	0.000	0.000	0.000
212	B	540	ILE	0	-0.010	0.008	37.657	-0.080	-0.080	0.000	0.000	0.000	0.000
213	B	541	GLU	-1	-0.961	-0.982	40.535	7.214	7.214	0.000	0.000	0.000	0.000
214	B	542	ASP	-1	-0.850	-0.932	36.062	8.312	8.312	0.000	0.000	0.000	0.000
215	B	543	GLY	0	0.043	0.044	39.278	0.017	0.017	0.000	0.000	0.000	0.000
216	B	544	ILE	0	-0.124	-0.067	34.290	0.114	0.114	0.000	0.000	0.000	0.000
217	B	545	ASN	0	0.059	0.043	37.418	0.221	0.221	0.000	0.000	0.000	0.000
218	B	546	VAL	0	0.031	0.010	32.621	0.234	0.234	0.000	0.000	0.000	0.000
219	B	547	THR	0	0.012	-0.016	32.980	0.308	0.308	0.000	0.000	0.000	0.000
220	B	548	LYS	1	0.946	0.972	33.367	-8.216	-8.216	0.000	0.000	0.000	0.000
221	B	549	SER	0	-0.076	-0.047	31.268	0.193	0.193	0.000	0.000	0.000	0.000
222	B	550	PHE	0	0.000	0.006	27.075	0.374	0.374	0.000	0.000	0.000	0.000
223	B	551	ARG	1	0.837	0.873	28.590	-8.630	-8.630	0.000	0.000	0.000	0.000
224	B	552	GLU	-1	-0.915	-0.975	29.218	9.421	9.421	0.000	0.000	0.000	0.000
225	B	553	MET	0	-0.037	0.003	24.387	0.526	0.526	0.000	0.000	0.000	0.000
226	B	554	ASN	0	-0.037	-0.041	24.668	1.052	1.052	0.000	0.000	0.000	0.000
227	B	555	TYR	0	-0.013	-0.014	24.921	0.082	0.082	0.000	0.000	0.000	0.000
228	B	556	ASP	-1	-0.869	-0.918	23.106	12.486	12.486	0.000	0.000	0.000	0.000
229	B	557	TRP	0	-0.055	-0.055	20.083	0.590	0.590	0.000	0.000	0.000	0.000
230	B	558	SER	0	-0.029	0.000	19.667	0.636	0.636	0.000	0.000	0.000	0.000
231	B	559	LEU	0	-0.055	-0.026	18.373	0.630	0.630	0.000	0.000	0.000	0.000
232	B	560	TYR	0	-0.076	-0.066	21.130	0.204	0.204	0.000	0.000	0.000	0.000
233	B	561	GLU	-1	-0.881	-0.933	24.261	11.426	11.426	0.000	0.000	0.000	0.000
234	B	562	GLU	-1	-0.900	-0.947	26.481	9.967	9.967	0.000	0.000	0.000	0.000
235	B	563	ASP	-1	-0.844	-0.907	29.948	8.409	8.409	0.000	0.000	0.000	0.000
236	B	564	SER	0	0.013	-0.022	32.276	-0.158	-0.158	0.000	0.000	0.000	0.000
237	B	565	LEU	0	-0.052	0.011	34.492	-0.139	-0.139	0.000	0.000	0.000	0.000
238	B	566	LEU	0	0.037	0.023	36.361	-0.163	-0.163	0.000	0.000	0.000	0.000
239	B	567	ILE	0	0.006	-0.001	32.450	-0.138	-0.138	0.000	0.000	0.000	0.000
240	B	568	THR	0	0.010	-0.002	35.811	-0.084	-0.084	0.000	0.000	0.000	0.000
241	B	569	GLN	0	0.003	-0.011	38.389	-0.004	-0.004	0.000	0.000	0.000	0.000
242	B	570	LEU	0	-0.003	-0.012	36.161	-0.155	-0.155	0.000	0.000	0.000	0.000
243	B	571	GLU	-1	-0.800	-0.863	36.404	8.419	8.419	0.000	0.000	0.000	0.000
244	B	572	ILE	0	-0.022	-0.009	38.978	-0.109	-0.109	0.000	0.000	0.000	0.000
245	B	573	LEU	0	0.013	0.004	42.572	-0.148	-0.148	0.000	0.000	0.000	0.000
246	B	574	ASN	0	0.002	0.023	37.957	0.137	0.137	0.000	0.000	0.000	0.000
247	B	575	ASN	0	-0.027	-0.020	41.301	0.122	0.122	0.000	0.000	0.000	0.000
248	B	576	LEU	0	0.029	0.023	43.281	-0.082	-0.082	0.000	0.000	0.000	0.000
249	B	577	LEU	0	-0.038	-0.004	41.099	-0.088	-0.088	0.000	0.000	0.000	0.000
250	B	578	ILE	0	-0.048	-0.030	40.534	-0.048	-0.048	0.000	0.000	0.000	0.000
251	B	579	SER	0	-0.076	-0.032	44.378	-0.038	-0.038	0.000	0.000	0.000	0.000
252	B	580	GLU	-1	-0.842	-0.918	47.414	5.858	5.858	0.000	0.000	0.000	0.000
253	B	581	ASP	-1	-0.973	-0.961	47.850	6.557	6.557	0.000	0.000	0.000	0.000
254	B	582	LEU	0	0.000	-0.002	46.211	-0.112	-0.112	0.000	0.000	0.000	0.000
255	B	583	PRO	0	0.021	0.003	49.361	-0.010	-0.010	0.000	0.000	0.000	0.000
256	B	584	ALA	0	0.020	0.002	51.153	0.084	0.084	0.000	0.000	0.000	0.000
257	B	585	ALA	0	-0.005	-0.004	51.678	0.059	0.059	0.000	0.000	0.000	0.000
258	B	586	VAL	0	0.076	0.040	49.194	0.025	0.025	0.000	0.000	0.000	0.000
259	B	587	LYS	1	0.986	0.990	45.687	-6.519	-6.519	0.000	0.000	0.000	0.000
260	B	588	ASN	0	-0.038	-0.029	47.539	0.199	0.199	0.000	0.000	0.000	0.000
261	B	589	ILE	0	-0.014	-0.004	49.463	0.059	0.059	0.000	0.000	0.000	0.000
262	B	590	MET	0	-0.008	0.003	43.800	0.046	0.046	0.000	0.000	0.000	0.000
263	B	591	ALA	0	-0.059	-0.022	44.563	0.124	0.124	0.000	0.000	0.000	0.000
264	B	592	ARG	1	0.896	0.944	45.328	-6.019	-6.019	0.000	0.000	0.000	0.000
265	B	593	THR	0	-0.053	-0.015	47.014	-0.006	-0.006	0.000	0.000	0.000	0.000
266	B	594	ASP	-1	-0.870	-0.941	46.152	6.359	6.359	0.000	0.000	0.000	0.000
267	B	595	HIS	0	0.018	0.009	46.578	0.130	0.130	0.000	0.000	0.000	0.000
268	B	596	PRO	0	-0.011	-0.001	43.336	0.150	0.150	0.000	0.000	0.000	0.000
269	B	597	GLU	-1	-0.747	-0.842	41.585	7.380	7.380	0.000	0.000	0.000	0.000
270	B	598	PRO	0	0.020	0.002	42.201	-0.101	-0.101	0.000	0.000	0.000	0.000
271	B	599	ILE	0	-0.010	-0.005	40.036	-0.103	-0.103	0.000	0.000	0.000	0.000
272	B	600	GLN	0	-0.042	-0.032	43.642	-0.002	-0.002	0.000	0.000	0.000	0.000
273	B	601	LEU	0	-0.039	-0.025	46.707	-0.121	-0.121	0.000	0.000	0.000	0.000
274	B	602	ALA	0	0.002	-0.009	45.095	-0.103	-0.103	0.000	0.000	0.000	0.000
275	B	603	TYR	0	-0.019	-0.027	41.469	-0.103	-0.103	0.000	0.000	0.000	0.000
276	B	604	ASN	0	0.035	0.012	47.723	-0.068	-0.068	0.000	0.000	0.000	0.000
277	B	605	SER	0	-0.044	-0.023	49.869	-0.126	-0.126	0.000	0.000	0.000	0.000
278	B	606	TYR	0	-0.041	-0.017	47.426	-0.130	-0.130	0.000	0.000	0.000	0.000
279	B	607	GLU	-1	-0.833	-0.910	52.948	5.479	5.479	0.000	0.000	0.000	0.000
280	B	608	VAL	0	-0.037	-0.005	54.953	-0.132	-0.132	0.000	0.000	0.000	0.000
281	B	609	GLN	0	-0.017	-0.013	55.667	0.108	0.108	0.000	0.000	0.000	0.000
282	B	610	VAL	0	-0.045	-0.020	57.115	0.040	0.040	0.000	0.000	0.000	0.000
283	B	611	PRO	0	0.019	0.006	54.176	0.016	0.016	0.000	0.000	0.000	0.000
284	B	612	VAL	0	0.025	0.011	55.557	-0.117	-0.117	0.000	0.000	0.000	0.000
285	B	613	LEU	0	-0.056	-0.027	55.511	0.092	0.092	0.000	0.000	0.000	0.000
286	B	614	PHE	0	0.067	0.023	55.032	-0.114	-0.114	0.000	0.000	0.000	0.000
287	B	615	PRO	0	-0.023	-0.010	56.532	0.053	0.053	0.000	0.000	0.000	0.000
288	B	616	LYS	1	0.956	0.984	53.353	-5.601	-5.601	0.000	0.000	0.000	0.000
289	B	617	ILE	0	0.041	0.058	54.014	-0.112	-0.112	0.000	0.000	0.000	0.000
290	B	618	ARG	1	0.892	0.941	54.221	-5.308	-5.308	0.000	0.000	0.000	0.000
291	B	619	ASN	0	-0.075	-0.056	54.784	0.014	0.014	0.000	0.000	0.000	0.000
292	B	620	GLY	0	0.025	0.022	55.418	-0.027	-0.027	0.000	0.000	0.000	0.000
293	B	621	GLU	-1	-0.888	-0.938	56.553	5.050	5.050	0.000	0.000	0.000	0.000
294	B	622	VAL	0	0.022	0.014	59.091	0.068	0.068	0.000	0.000	0.000	0.000
295	B	623	THR	0	-0.097	-0.064	58.710	-0.081	-0.081	0.000	0.000	0.000	0.000
296	B	624	ASP	-1	-0.834	-0.912	61.145	4.821	4.821	0.000	0.000	0.000	0.000
297	B	625	THR	0	-0.133	-0.083	58.692	0.014	0.014	0.000	0.000	0.000	0.000
298	B	626	TYR	0	0.066	0.015	57.211	0.024	0.024	0.000	0.000	0.000	0.000
299	B	627	GLU	-1	-0.923	-0.958	51.629	6.025	6.025	0.000	0.000	0.000	0.000
300	B	628	ASN	0	-0.048	-0.019	54.334	-0.022	-0.022	0.000	0.000	0.000	0.000
301	B	629	TYR	0	0.035	0.020	49.346	0.077	0.077	0.000	0.000	0.000	0.000
302	B	630	SER	0	-0.016	-0.012	50.494	-0.099	-0.099	0.000	0.000	0.000	0.000
303	B	631	PHE	0	-0.013	-0.026	50.889	0.074	0.074	0.000	0.000	0.000	0.000
304	B	632	LEU	0	0.031	0.032	50.854	-0.013	-0.013	0.000	0.000	0.000	0.000
305	B	633	ASN	0	-0.062	-0.038	54.505	0.020	0.020	0.000	0.000	0.000	0.000
306	B	634	ALA	0	0.014	0.021	56.538	-0.048	-0.048	0.000	0.000	0.000	0.000
307	B	635	ARG	1	0.859	0.943	58.627	-5.150	-5.150	0.000	0.000	0.000	0.000
308	B	636	LYS	1	0.893	0.949	60.053	-4.927	-4.927	0.000	0.000	0.000	0.000
309	B	637	LEU	0	0.023	0.020	58.919	-0.044	-0.044	0.000	0.000	0.000	0.000
310	B	638	GLY	0	-0.018	-0.012	61.437	-0.049	-0.049	0.000	0.000	0.000	0.000
311	B	639	GLU	-1	-0.899	-0.957	64.676	4.728	4.728	0.000	0.000	0.000	0.000
312	B	640	ASP	-1	-0.891	-0.927	64.117	4.978	4.978	0.000	0.000	0.000	0.000
313	B	641	VAL	0	0.004	-0.001	58.708	0.080	0.080	0.000	0.000	0.000	0.000
314	B	642	PRO	0	-0.019	0.002	56.761	-0.019	-0.019	0.000	0.000	0.000	0.000
315	B	643	VAL	0	0.035	0.002	56.164	0.055	0.055	0.000	0.000	0.000	0.000
316	B	644	TYR	0	-0.032	-0.018	52.067	0.030	0.030	0.000	0.000	0.000	0.000
317	B	645	ILE	0	0.062	0.027	47.835	0.026	0.026	0.000	0.000	0.000	0.000
318	B	646	TYR	0	-0.070	-0.055	42.520	0.210	0.210	0.000	0.000	0.000	0.000
319	B	647	ALA	0	0.032	0.016	48.095	-0.101	-0.101	0.000	0.000	0.000	0.000
320	B	648	THR	0	0.010	-0.003	46.475	0.218	0.218	0.000	0.000	0.000	0.000
321	B	649	GLU	-1	-0.867	-0.947	46.316	6.528	6.528	0.000	0.000	0.000	0.000
322	B	650	ASP	-1	-0.916	-0.946	48.898	6.134	6.134	0.000	0.000	0.000	0.000
323	B	651	GLU	-1	-0.831	-0.927	51.014	6.046	6.046	0.000	0.000	0.000	0.000
324	B	652	ASP	-1	-0.889	-0.949	51.501	5.861	5.861	0.000	0.000	0.000	0.000
325	B	653	LEU	0	-0.016	-0.011	52.225	-0.087	-0.087	0.000	0.000	0.000	0.000
326	B	654	ALA	0	-0.009	-0.020	54.634	-0.113	-0.113	0.000	0.000	0.000	0.000
327	B	655	VAL	0	-0.009	0.007	56.871	-0.116	-0.116	0.000	0.000	0.000	0.000
328	B	656	ASP	-1	-0.870	-0.920	56.286	5.469	5.469	0.000	0.000	0.000	0.000
329	B	657	LEU	0	-0.101	-0.062	57.792	-0.097	-0.097	0.000	0.000	0.000	0.000
330	B	658	LEU	0	-0.085	-0.039	60.645	-0.090	-0.090	0.000	0.000	0.000	0.000
331	B	659	GLY	0	-0.043	-0.011	62.645	-0.088	-0.088	0.000	0.000	0.000	0.000
332	B	660	LEU	0	-0.084	-0.025	61.718	-0.061	-0.061	0.000	0.000	0.000	0.000
333	B	661	ASP	-1	-0.858	-0.943	60.921	5.106	5.106	0.000	0.000	0.000	0.000
334	B	662	TRP	0	-0.068	-0.035	54.322	-0.019	-0.019	0.000	0.000	0.000	0.000
335	B	663	PRO	0	-0.005	0.002	58.604	-0.020	-0.020	0.000	0.000	0.000	0.000
336	B	664	ASP	-1	-0.937	-0.975	58.083	5.435	5.435	0.000	0.000	0.000	0.000
337	B	665	PRO	0	-0.077	-0.053	55.207	-0.029	-0.029	0.000	0.000	0.000	0.000
338	B	666	GLY	0	0.034	0.025	57.514	-0.093	-0.093	0.000	0.000	0.000	0.000
339	B	667	ASN	0	-0.030	-0.017	54.156	-0.024	-0.024	0.000	0.000	0.000	0.000
340	B	668	GLN	0	0.019	-0.026	56.238	0.100	0.100	0.000	0.000	0.000	0.000
341	B	669	GLN	0	0.010	0.009	50.872	0.057	0.057	0.000	0.000	0.000	0.000
342	B	670	VAL	0	0.025	0.023	51.397	0.160	0.160	0.000	0.000	0.000	0.000
343	B	671	VAL	0	0.002	0.005	52.302	0.053	0.053	0.000	0.000	0.000	0.000
344	B	672	GLU	-1	-0.945	-0.970	51.198	5.977	5.977	0.000	0.000	0.000	0.000
345	B	673	THR	0	-0.014	-0.012	46.907	0.146	0.146	0.000	0.000	0.000	0.000
346	B	674	GLY	0	0.042	0.017	48.551	0.113	0.113	0.000	0.000	0.000	0.000
347	B	675	LYS	1	0.889	0.935	50.756	-5.679	-5.679	0.000	0.000	0.000	0.000
348	B	676	ALA	0	0.029	0.013	46.650	0.027	0.027	0.000	0.000	0.000	0.000
349	B	677	LEU	0	-0.016	-0.001	44.473	0.132	0.132	0.000	0.000	0.000	0.000
350	B	678	LYS	1	0.926	0.943	47.036	-5.688	-5.688	0.000	0.000	0.000	0.000
351	B	679	GLN	0	-0.087	-0.028	47.826	0.025	0.025	0.000	0.000	0.000	0.000
352	B	680	VAL	0	0.024	0.015	42.168	0.036	0.036	0.000	0.000	0.000	0.000
353	B	681	THR	0	-0.026	-0.020	44.027	0.060	0.060	0.000	0.000	0.000	0.000
354	B	682	GLY	0	-0.001	0.010	44.441	0.110	0.110	0.000	0.000	0.000	0.000
355	B	683	LEU	0	-0.046	-0.004	41.754	-0.077	-0.077	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(B:208:GLU)