FMO DATABASE

FMODB ID: 39VRL

Calculation Name: 3HYM-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HYM

Chain ID: B

ChEMBL ID:

UniProt ID: Q13042

Base Structure: X-ray

Registration Date: 2023-09-19

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	301
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4304728.103957
FMO2-HF: Nuclear repulsion	4183012.802952
FMO2-HF: Total energy	-121715.301005
FMO2-MP2: Total energy	-122065.036887

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:229:GLU)

Summations of interaction energy for fragment #1(B:229: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.
14.234	14.37	5.59	-3.152	-2.572	0.009

Interaction energy analysis for fragmet #1(B:229:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.978 / q_NPA : -1.020

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	231	LEU	0	0.025	0.000	3.825	-7.268	-5.540	0.015	-0.711	-1.032	0.003
4	B	232	ASP	-1	-0.836	-0.925	6.008	27.833	27.833	0.000	0.000	0.000	0.000
5	B	233	VAL	0	-0.033	-0.018	8.389	-3.106	-3.106	0.000	0.000	0.000	0.000
6	B	234	VAL	0	0.029	0.038	7.990	-2.632	-2.632	0.000	0.000	0.000	0.000
7	B	235	VAL	0	-0.007	0.003	10.747	-2.272	-2.272	0.000	0.000	0.000	0.000
8	B	236	SER	0	-0.029	-0.016	13.085	-1.943	-1.943	0.000	0.000	0.000	0.000
9	B	237	LEU	0	0.035	0.004	13.063	-1.652	-1.652	0.000	0.000	0.000	0.000
10	B	238	ALA	0	-0.002	-0.001	14.428	-1.234	-1.234	0.000	0.000	0.000	0.000
11	B	239	GLU	-1	-0.851	-0.930	16.286	15.754	15.754	0.000	0.000	0.000	0.000
12	B	240	ARG	1	0.799	0.885	18.105	-17.268	-17.268	0.000	0.000	0.000	0.000
13	B	241	HIS	0	-0.013	-0.004	17.933	-1.201	-1.201	0.000	0.000	0.000	0.000
14	B	242	TYR	0	-0.009	0.003	21.015	-0.461	-0.461	0.000	0.000	0.000	0.000
15	B	243	TYR	0	-0.058	-0.067	22.147	-0.414	-0.414	0.000	0.000	0.000	0.000
16	B	244	ASN	0	-0.023	-0.010	24.281	-0.620	-0.620	0.000	0.000	0.000	0.000
17	B	245	CYS	0	-0.055	-0.021	25.845	-0.229	-0.229	0.000	0.000	0.000	0.000
18	B	246	ASP	-1	-0.848	-0.902	23.071	12.632	12.632	0.000	0.000	0.000	0.000
19	B	247	PHE	0	0.073	0.006	22.415	0.835	0.835	0.000	0.000	0.000	0.000
20	B	248	LYS	1	0.930	0.972	21.836	-11.449	-11.449	0.000	0.000	0.000	0.000
21	B	249	MET	0	-0.042	-0.020	16.975	0.608	0.608	0.000	0.000	0.000	0.000
22	B	250	CYS	0	0.008	-0.002	17.789	1.185	1.185	0.000	0.000	0.000	0.000
23	B	251	TYR	0	-0.027	-0.023	16.873	1.073	1.073	0.000	0.000	0.000	0.000
24	B	252	LYS	1	0.886	0.943	16.445	-14.106	-14.106	0.000	0.000	0.000	0.000
25	B	253	LEU	0	-0.013	0.005	13.425	1.106	1.106	0.000	0.000	0.000	0.000
26	B	254	THR	0	0.035	0.004	12.175	1.520	1.520	0.000	0.000	0.000	0.000
27	B	255	SER	0	-0.050	-0.015	12.666	1.154	1.154	0.000	0.000	0.000	0.000
28	B	256	VAL	0	0.017	0.019	8.373	0.646	0.646	0.000	0.000	0.000	0.000
29	B	257	VAL	0	0.013	0.004	8.293	1.775	1.775	0.000	0.000	0.000	0.000
30	B	258	MET	0	-0.085	-0.049	9.379	0.935	0.935	0.000	0.000	0.000	0.000
31	B	259	GLU	-1	-0.972	-0.969	10.040	19.312	19.312	0.000	0.000	0.000	0.000
32	B	260	LYS	1	0.876	0.952	1.982	-54.470	-56.062	5.575	-2.441	-1.540	0.006
33	B	261	ASP	-1	-0.907	-0.957	8.445	23.038	23.038	0.000	0.000	0.000	0.000
34	B	262	PRO	0	0.020	-0.003	10.590	-0.821	-0.821	0.000	0.000	0.000	0.000
35	B	263	PHE	0	-0.043	-0.020	12.653	-1.152	-1.152	0.000	0.000	0.000	0.000
36	B	264	HIS	0	0.077	0.043	10.183	-2.210	-2.210	0.000	0.000	0.000	0.000
37	B	265	ALA	0	0.019	-0.007	13.694	-1.025	-1.025	0.000	0.000	0.000	0.000
38	B	266	SER	0	-0.012	-0.010	14.011	-0.790	-0.790	0.000	0.000	0.000	0.000
39	B	267	CYS	0	0.027	0.010	13.069	-0.450	-0.450	0.000	0.000	0.000	0.000
40	B	268	LEU	0	-0.023	-0.004	15.120	-1.053	-1.053	0.000	0.000	0.000	0.000
41	B	269	PRO	0	-0.060	-0.035	17.533	-0.785	-0.785	0.000	0.000	0.000	0.000
42	B	270	VAL	0	0.032	0.022	17.546	-0.716	-0.716	0.000	0.000	0.000	0.000
43	B	271	HIS	0	0.012	0.001	16.659	-0.356	-0.356	0.000	0.000	0.000	0.000
44	B	272	ILE	0	-0.017	-0.006	18.730	-0.622	-0.622	0.000	0.000	0.000	0.000
45	B	273	GLY	0	0.047	0.026	21.935	-0.575	-0.575	0.000	0.000	0.000	0.000
46	B	274	THR	0	0.044	0.004	20.546	-0.294	-0.294	0.000	0.000	0.000	0.000
47	B	275	LEU	0	-0.070	-0.027	21.158	-0.494	-0.494	0.000	0.000	0.000	0.000
48	B	276	VAL	0	0.032	-0.005	24.144	-0.485	-0.485	0.000	0.000	0.000	0.000
49	B	277	GLU	-1	-0.897	-0.957	26.067	10.136	10.136	0.000	0.000	0.000	0.000
50	B	278	LEU	0	-0.021	-0.005	23.046	-0.162	-0.162	0.000	0.000	0.000	0.000
51	B	279	ASN	0	0.039	0.016	27.313	-0.240	-0.240	0.000	0.000	0.000	0.000
52	B	280	LYS	1	0.872	0.954	23.033	-12.139	-12.139	0.000	0.000	0.000	0.000
53	B	281	ALA	0	0.036	0.007	26.828	0.224	0.224	0.000	0.000	0.000	0.000
54	B	282	ASN	0	-0.016	-0.015	27.747	-0.069	-0.069	0.000	0.000	0.000	0.000
55	B	283	GLU	-1	-0.794	-0.885	20.975	13.580	13.580	0.000	0.000	0.000	0.000
56	B	284	LEU	0	0.055	0.043	24.427	0.203	0.203	0.000	0.000	0.000	0.000
57	B	285	PHE	0	-0.003	0.062	25.551	-0.048	-0.048	0.000	0.000	0.000	0.000
58	B	286	TYR	0	-0.010	-0.021	24.750	-0.068	-0.068	0.000	0.000	0.000	0.000
59	B	287	LEU	0	0.009	0.001	19.562	0.034	0.034	0.000	0.000	0.000	0.000
60	B	288	SER	0	-0.055	-0.077	23.177	-0.020	-0.020	0.000	0.000	0.000	0.000
61	B	289	HIS	0	-0.005	-0.011	25.498	-0.289	-0.289	0.000	0.000	0.000	0.000
62	B	290	LYS	1	0.956	0.999	21.520	-12.916	-12.916	0.000	0.000	0.000	0.000
63	B	291	LEU	0	-0.014	-0.013	19.556	0.022	0.022	0.000	0.000	0.000	0.000
64	B	292	VAL	0	-0.025	-0.021	23.307	0.007	0.007	0.000	0.000	0.000	0.000
65	B	293	ASP	-1	-0.972	-0.970	26.112	10.528	10.528	0.000	0.000	0.000	0.000
66	B	294	LEU	0	-0.019	-0.017	20.803	-0.044	-0.044	0.000	0.000	0.000	0.000
67	B	295	TYR	0	-0.028	-0.012	16.908	0.514	0.514	0.000	0.000	0.000	0.000
68	B	296	PRO	0	0.015	0.002	23.313	0.081	0.081	0.000	0.000	0.000	0.000
69	B	297	SER	0	-0.035	-0.030	23.424	-0.278	-0.278	0.000	0.000	0.000	0.000
70	B	298	ASN	0	0.061	0.021	19.134	-0.428	-0.428	0.000	0.000	0.000	0.000
71	B	299	PRO	0	0.067	0.033	23.195	-0.312	-0.312	0.000	0.000	0.000	0.000
72	B	300	VAL	0	-0.001	0.003	20.181	-0.391	-0.391	0.000	0.000	0.000	0.000
73	B	301	SER	0	0.012	0.004	23.326	0.016	0.016	0.000	0.000	0.000	0.000
74	B	302	TRP	0	-0.009	0.002	24.904	-0.336	-0.336	0.000	0.000	0.000	0.000
75	B	303	PHE	0	-0.008	-0.002	23.531	-0.418	-0.418	0.000	0.000	0.000	0.000
76	B	304	ALA	0	0.031	0.029	23.972	-0.225	-0.225	0.000	0.000	0.000	0.000
77	B	305	VAL	0	-0.001	0.006	25.837	-0.309	-0.309	0.000	0.000	0.000	0.000
78	B	306	GLY	0	-0.012	-0.012	29.023	-0.381	-0.381	0.000	0.000	0.000	0.000
79	B	307	CYS	0	0.005	-0.012	27.261	-0.256	-0.256	0.000	0.000	0.000	0.000
80	B	308	TYR	0	-0.027	-0.012	28.846	-0.163	-0.163	0.000	0.000	0.000	0.000
81	B	309	TYR	0	-0.077	-0.056	30.214	-0.342	-0.342	0.000	0.000	0.000	0.000
82	B	310	LEU	0	-0.016	-0.008	32.092	-0.279	-0.279	0.000	0.000	0.000	0.000
83	B	311	MET	0	-0.048	0.023	28.930	-0.050	-0.050	0.000	0.000	0.000	0.000
84	B	312	VAL	0	-0.026	-0.006	32.892	-0.081	-0.081	0.000	0.000	0.000	0.000
85	B	313	GLY	0	-0.006	0.031	35.549	-0.236	-0.236	0.000	0.000	0.000	0.000
86	B	314	HIS	0	0.018	-0.006	37.878	0.156	0.156	0.000	0.000	0.000	0.000
87	B	315	LYS	1	0.909	0.977	38.075	-8.074	-8.074	0.000	0.000	0.000	0.000
88	B	316	ASN	0	0.003	-0.032	38.614	0.367	0.367	0.000	0.000	0.000	0.000
89	B	317	GLU	-1	-0.877	-0.956	38.990	7.476	7.476	0.000	0.000	0.000	0.000
90	B	318	HIS	0	-0.066	-0.022	36.913	0.116	0.116	0.000	0.000	0.000	0.000
91	B	319	ALA	0	0.064	0.042	34.617	0.180	0.180	0.000	0.000	0.000	0.000
92	B	320	ARG	1	0.902	0.966	34.797	-7.425	-7.425	0.000	0.000	0.000	0.000
93	B	321	ARG	1	0.950	0.976	36.677	-7.966	-7.966	0.000	0.000	0.000	0.000
94	B	322	TYR	0	-0.035	-0.027	32.045	-0.023	-0.023	0.000	0.000	0.000	0.000
95	B	323	LEU	0	0.036	0.021	30.075	0.252	0.252	0.000	0.000	0.000	0.000
96	B	324	SER	0	0.005	0.007	32.444	0.170	0.170	0.000	0.000	0.000	0.000
97	B	325	LYS	1	0.834	0.927	32.460	-9.460	-9.460	0.000	0.000	0.000	0.000
98	B	326	ALA	0	0.060	0.040	28.303	0.176	0.176	0.000	0.000	0.000	0.000
99	B	327	THR	0	0.065	0.037	29.582	0.090	0.090	0.000	0.000	0.000	0.000
100	B	328	THR	0	-0.111	-0.084	31.764	0.043	0.043	0.000	0.000	0.000	0.000
101	B	329	LEU	0	-0.083	-0.039	27.663	-0.255	-0.255	0.000	0.000	0.000	0.000
102	B	330	GLU	-1	-0.886	-0.942	24.170	13.295	13.295	0.000	0.000	0.000	0.000
103	B	331	LYS	1	0.956	0.992	28.619	-8.816	-8.816	0.000	0.000	0.000	0.000
104	B	332	THR	0	0.029	0.012	26.086	-0.254	-0.254	0.000	0.000	0.000	0.000
105	B	333	TYR	0	0.059	0.020	21.680	0.257	0.257	0.000	0.000	0.000	0.000
106	B	334	GLY	0	0.017	-0.002	26.611	-0.323	-0.323	0.000	0.000	0.000	0.000
107	B	335	PRO	0	0.054	0.024	23.455	-0.482	-0.482	0.000	0.000	0.000	0.000
108	B	336	ALA	0	0.021	0.003	26.464	-0.268	-0.268	0.000	0.000	0.000	0.000
109	B	337	TRP	0	-0.064	-0.047	29.104	-0.586	-0.586	0.000	0.000	0.000	0.000
110	B	338	ILE	0	0.024	0.009	28.520	-0.357	-0.357	0.000	0.000	0.000	0.000
111	B	339	ALA	0	0.011	0.010	29.643	-0.240	-0.240	0.000	0.000	0.000	0.000
112	B	340	TYR	0	-0.035	-0.008	31.565	-0.320	-0.320	0.000	0.000	0.000	0.000
113	B	341	GLY	0	0.054	0.040	34.411	-0.290	-0.290	0.000	0.000	0.000	0.000
114	B	342	HIS	0	0.032	0.045	31.444	-0.454	-0.454	0.000	0.000	0.000	0.000
115	B	343	SER	0	-0.048	-0.040	35.819	-0.220	-0.220	0.000	0.000	0.000	0.000
116	B	344	PHE	0	-0.003	-0.011	37.673	-0.184	-0.184	0.000	0.000	0.000	0.000
117	B	345	ALA	0	0.017	-0.008	38.411	-0.187	-0.187	0.000	0.000	0.000	0.000
118	B	346	VAL	0	-0.061	-0.017	38.114	-0.111	-0.111	0.000	0.000	0.000	0.000
119	B	347	GLU	-1	-0.865	-0.937	41.013	7.023	7.023	0.000	0.000	0.000	0.000
120	B	348	SER	0	0.001	0.004	43.627	-0.199	-0.199	0.000	0.000	0.000	0.000
121	B	349	GLU	-1	-0.888	-0.918	43.937	6.949	6.949	0.000	0.000	0.000	0.000
122	B	350	HIS	0	-0.037	-0.061	43.876	-0.001	-0.001	0.000	0.000	0.000	0.000
123	B	351	ASP	-1	-0.921	-0.950	43.628	6.888	6.888	0.000	0.000	0.000	0.000
124	B	352	GLN	0	-0.052	-0.044	42.629	0.250	0.250	0.000	0.000	0.000	0.000
125	B	353	ALA	0	0.006	0.008	39.188	0.236	0.236	0.000	0.000	0.000	0.000
126	B	354	MET	0	0.009	0.027	38.589	0.353	0.353	0.000	0.000	0.000	0.000
127	B	355	ALA	0	-0.013	-0.014	39.188	0.202	0.202	0.000	0.000	0.000	0.000
128	B	356	ALA	0	0.014	0.014	35.556	0.207	0.207	0.000	0.000	0.000	0.000
129	B	357	TYR	0	0.015	-0.002	34.285	0.308	0.308	0.000	0.000	0.000	0.000
130	B	358	PHE	0	0.003	-0.005	34.486	0.321	0.321	0.000	0.000	0.000	0.000
131	B	359	THR	0	-0.080	-0.047	34.332	0.157	0.157	0.000	0.000	0.000	0.000
132	B	360	ALA	0	0.037	0.003	30.396	0.314	0.314	0.000	0.000	0.000	0.000
133	B	361	ALA	0	0.010	0.006	30.098	0.408	0.408	0.000	0.000	0.000	0.000
134	B	362	GLN	0	-0.119	-0.053	31.417	0.244	0.244	0.000	0.000	0.000	0.000
135	B	363	LEU	0	-0.032	-0.015	27.726	0.270	0.270	0.000	0.000	0.000	0.000
136	B	364	MET	0	-0.018	0.012	23.986	0.412	0.412	0.000	0.000	0.000	0.000
137	B	365	LYS	1	0.959	0.985	26.995	-10.821	-10.821	0.000	0.000	0.000	0.000
138	B	366	GLY	0	-0.010	0.004	26.071	0.497	0.497	0.000	0.000	0.000	0.000
139	B	367	CYS	0	-0.039	0.028	25.582	0.016	0.016	0.000	0.000	0.000	0.000
140	B	368	HIS	0	0.054	0.005	27.136	-0.145	-0.145	0.000	0.000	0.000	0.000
141	B	369	LEU	0	0.035	0.016	26.632	-0.397	-0.397	0.000	0.000	0.000	0.000
142	B	370	PRO	0	0.005	-0.005	29.306	-0.359	-0.359	0.000	0.000	0.000	0.000
143	B	371	MET	0	-0.026	-0.016	31.746	-0.431	-0.431	0.000	0.000	0.000	0.000
144	B	372	LEU	0	0.013	0.020	33.312	-0.311	-0.311	0.000	0.000	0.000	0.000
145	B	373	TYR	0	0.033	0.007	31.817	-0.126	-0.126	0.000	0.000	0.000	0.000
146	B	374	ILE	0	-0.014	0.002	36.623	-0.231	-0.231	0.000	0.000	0.000	0.000
147	B	375	GLY	0	-0.005	0.003	38.474	-0.254	-0.254	0.000	0.000	0.000	0.000
148	B	376	LEU	0	0.076	0.023	39.244	-0.243	-0.243	0.000	0.000	0.000	0.000
149	B	377	GLU	-1	-0.812	-0.899	40.279	7.401	7.401	0.000	0.000	0.000	0.000
150	B	378	TYR	0	-0.040	-0.018	41.974	-0.174	-0.174	0.000	0.000	0.000	0.000
151	B	379	GLY	0	-0.014	-0.016	44.115	-0.202	-0.202	0.000	0.000	0.000	0.000
152	B	380	LEU	0	-0.039	-0.010	43.296	-0.184	-0.184	0.000	0.000	0.000	0.000
153	B	381	THR	0	-0.026	-0.016	46.584	-0.173	-0.173	0.000	0.000	0.000	0.000
154	B	382	ASN	0	-0.022	-0.003	48.970	-0.121	-0.121	0.000	0.000	0.000	0.000
155	B	383	ASN	0	-0.033	-0.011	47.072	-0.093	-0.093	0.000	0.000	0.000	0.000
156	B	384	SER	0	0.093	0.028	47.050	0.171	0.171	0.000	0.000	0.000	0.000
157	B	385	LYS	1	0.929	0.970	47.486	-6.532	-6.532	0.000	0.000	0.000	0.000
158	B	386	LEU	0	-0.047	-0.033	44.614	0.108	0.108	0.000	0.000	0.000	0.000
159	B	387	ALA	0	0.006	0.012	42.981	0.210	0.210	0.000	0.000	0.000	0.000
160	B	388	GLU	-1	-0.955	-0.973	42.114	7.604	7.604	0.000	0.000	0.000	0.000
161	B	389	ARG	1	0.937	0.968	41.747	-7.224	-7.224	0.000	0.000	0.000	0.000
162	B	390	PHE	0	0.019	-0.005	37.249	0.173	0.173	0.000	0.000	0.000	0.000
163	B	391	PHE	0	0.058	0.034	37.034	0.259	0.259	0.000	0.000	0.000	0.000
164	B	392	SER	0	0.027	0.015	37.312	0.242	0.242	0.000	0.000	0.000	0.000
165	B	393	GLN	0	-0.057	-0.013	35.439	-0.082	-0.082	0.000	0.000	0.000	0.000
166	B	394	ALA	0	-0.016	-0.005	32.967	0.322	0.322	0.000	0.000	0.000	0.000
167	B	395	LEU	0	0.040	0.018	32.513	0.245	0.245	0.000	0.000	0.000	0.000
168	B	396	SER	0	-0.095	-0.052	33.655	0.150	0.150	0.000	0.000	0.000	0.000
169	B	397	ILE	0	-0.038	-0.029	28.062	0.212	0.212	0.000	0.000	0.000	0.000
170	B	398	ALA	0	0.010	0.012	28.071	0.410	0.410	0.000	0.000	0.000	0.000
171	B	399	PRO	0	-0.031	-0.009	29.583	-0.277	-0.277	0.000	0.000	0.000	0.000
172	B	400	GLU	-1	-0.893	-0.940	29.372	9.504	9.504	0.000	0.000	0.000	0.000
173	B	401	ASP	-1	-0.733	-0.853	30.195	10.478	10.478	0.000	0.000	0.000	0.000
174	B	402	PRO	0	0.015	-0.023	30.998	-0.370	-0.370	0.000	0.000	0.000	0.000
175	B	403	PHE	0	0.049	-0.005	30.081	-0.385	-0.385	0.000	0.000	0.000	0.000
176	B	404	VAL	0	-0.027	-0.004	32.775	-0.238	-0.238	0.000	0.000	0.000	0.000
177	B	405	MET	0	-0.060	-0.020	34.186	-0.363	-0.363	0.000	0.000	0.000	0.000
178	B	406	HIS	0	-0.006	-0.003	37.272	-0.403	-0.403	0.000	0.000	0.000	0.000
179	B	407	GLU	-1	-0.835	-0.959	36.988	8.071	8.071	0.000	0.000	0.000	0.000
180	B	408	VAL	0	0.018	0.026	39.434	-0.189	-0.189	0.000	0.000	0.000	0.000
181	B	409	GLY	0	0.006	0.001	41.749	-0.226	-0.226	0.000	0.000	0.000	0.000
182	B	410	VAL	0	-0.062	-0.004	41.946	-0.247	-0.247	0.000	0.000	0.000	0.000
183	B	411	VAL	0	-0.008	0.002	42.916	-0.180	-0.180	0.000	0.000	0.000	0.000
184	B	412	ALA	0	0.002	0.004	45.697	-0.176	-0.176	0.000	0.000	0.000	0.000
185	B	413	PHE	0	-0.038	-0.044	47.573	-0.224	-0.224	0.000	0.000	0.000	0.000
186	B	414	GLN	0	-0.025	-0.015	47.589	-0.186	-0.186	0.000	0.000	0.000	0.000
187	B	415	ASN	0	-0.009	0.016	48.716	-0.145	-0.145	0.000	0.000	0.000	0.000
188	B	416	GLY	0	-0.003	0.013	52.118	-0.130	-0.130	0.000	0.000	0.000	0.000
189	B	417	GLU	-1	-0.980	-1.005	51.134	6.182	6.182	0.000	0.000	0.000	0.000
190	B	418	TRP	0	0.010	-0.013	50.999	0.045	0.045	0.000	0.000	0.000	0.000
191	B	419	LYS	1	0.926	0.972	50.980	-5.750	-5.750	0.000	0.000	0.000	0.000
192	B	420	THR	0	0.007	-0.003	48.236	0.044	0.044	0.000	0.000	0.000	0.000
193	B	421	ALA	0	0.038	0.019	46.852	0.170	0.170	0.000	0.000	0.000	0.000
194	B	422	GLU	-1	-0.863	-0.944	46.100	6.462	6.462	0.000	0.000	0.000	0.000
195	B	423	LYS	1	0.943	0.977	43.111	-7.298	-7.298	0.000	0.000	0.000	0.000
196	B	424	TRP	0	0.012	0.007	38.848	0.152	0.152	0.000	0.000	0.000	0.000
197	B	425	PHE	0	0.010	0.004	41.127	0.150	0.150	0.000	0.000	0.000	0.000
198	B	426	LEU	0	0.000	0.003	41.439	0.146	0.146	0.000	0.000	0.000	0.000
199	B	427	ASP	-1	-0.889	-0.943	39.405	7.989	7.989	0.000	0.000	0.000	0.000
200	B	428	ALA	0	-0.041	-0.025	36.930	0.251	0.251	0.000	0.000	0.000	0.000
201	B	429	LEU	0	0.008	0.006	36.532	0.198	0.198	0.000	0.000	0.000	0.000
202	B	430	GLU	-1	-0.962	-0.986	37.412	8.074	8.074	0.000	0.000	0.000	0.000
203	B	431	LYS	1	0.856	0.906	33.196	-9.067	-9.067	0.000	0.000	0.000	0.000
204	B	432	ILE	0	0.037	0.013	32.582	0.286	0.286	0.000	0.000	0.000	0.000
205	B	433	LYS	1	0.883	0.950	33.207	-7.975	-7.975	0.000	0.000	0.000	0.000
206	B	434	ALA	0	-0.027	-0.033	33.622	0.187	0.187	0.000	0.000	0.000	0.000
207	B	435	ILE	0	-0.022	0.006	29.989	0.167	0.167	0.000	0.000	0.000	0.000
208	B	436	GLY	0	0.035	0.058	28.500	0.210	0.210	0.000	0.000	0.000	0.000
209	B	437	ASN	0	-0.074	-0.053	29.421	-0.057	-0.057	0.000	0.000	0.000	0.000
210	B	438	GLU	-1	-0.848	-0.947	26.087	12.037	12.037	0.000	0.000	0.000	0.000
211	B	439	VAL	0	-0.060	-0.034	29.996	-0.041	-0.041	0.000	0.000	0.000	0.000
212	B	440	THR	0	0.053	0.049	29.037	-0.130	-0.130	0.000	0.000	0.000	0.000
213	B	441	VAL	0	-0.068	-0.053	31.482	-0.088	-0.088	0.000	0.000	0.000	0.000
214	B	442	ASP	-1	-0.807	-0.914	29.564	9.860	9.860	0.000	0.000	0.000	0.000
215	B	443	LYS	1	0.764	0.893	30.082	-9.964	-9.964	0.000	0.000	0.000	0.000
216	B	444	TRP	0	0.006	0.018	34.282	-0.125	-0.125	0.000	0.000	0.000	0.000
217	B	445	GLU	-1	-0.849	-0.956	36.343	7.160	7.160	0.000	0.000	0.000	0.000
218	B	446	PRO	0	-0.029	0.008	38.364	-0.139	-0.139	0.000	0.000	0.000	0.000
219	B	447	LEU	0	0.040	0.018	38.131	-0.186	-0.186	0.000	0.000	0.000	0.000
220	B	448	LEU	0	0.014	0.022	41.319	-0.177	-0.177	0.000	0.000	0.000	0.000
221	B	449	ASN	0	0.098	0.039	43.803	-0.316	-0.316	0.000	0.000	0.000	0.000
222	B	450	ASN	0	-0.046	-0.029	43.280	-0.192	-0.192	0.000	0.000	0.000	0.000
223	B	451	LEU	0	0.044	0.002	43.347	-0.177	-0.177	0.000	0.000	0.000	0.000
224	B	452	GLY	0	0.057	0.038	46.988	-0.150	-0.150	0.000	0.000	0.000	0.000
225	B	453	HIS	0	-0.086	-0.053	49.189	-0.253	-0.253	0.000	0.000	0.000	0.000
226	B	454	VAL	0	-0.012	0.010	47.913	-0.149	-0.149	0.000	0.000	0.000	0.000
227	B	455	CYS	0	0.025	0.018	50.422	-0.128	-0.128	0.000	0.000	0.000	0.000
228	B	456	ARG	1	0.981	1.013	53.139	-5.977	-5.977	0.000	0.000	0.000	0.000
229	B	457	LYS	1	0.859	0.944	53.812	-5.844	-5.844	0.000	0.000	0.000	0.000
230	B	458	LEU	0	-0.095	-0.047	52.585	-0.107	-0.107	0.000	0.000	0.000	0.000
231	B	459	LYS	1	0.930	0.964	56.402	-5.269	-5.269	0.000	0.000	0.000	0.000
232	B	460	LYS	1	0.870	0.959	52.530	-6.154	-6.154	0.000	0.000	0.000	0.000
233	B	461	TYR	0	0.021	-0.011	56.033	0.058	0.058	0.000	0.000	0.000	0.000
234	B	462	ALA	0	-0.027	-0.021	56.620	0.046	0.046	0.000	0.000	0.000	0.000
235	B	463	GLU	-1	-0.867	-0.940	50.930	6.224	6.224	0.000	0.000	0.000	0.000
236	B	464	ALA	0	-0.080	-0.034	51.987	0.123	0.123	0.000	0.000	0.000	0.000
237	B	465	LEU	0	0.029	0.002	51.754	0.114	0.114	0.000	0.000	0.000	0.000
238	B	466	ASP	-1	-0.880	-0.934	50.541	6.102	6.102	0.000	0.000	0.000	0.000
239	B	467	TYR	0	0.021	-0.011	45.843	0.158	0.158	0.000	0.000	0.000	0.000
240	B	468	HIS	0	0.006	0.006	47.050	0.188	0.188	0.000	0.000	0.000	0.000
241	B	469	ARG	1	0.955	0.989	48.557	-6.253	-6.253	0.000	0.000	0.000	0.000
242	B	470	GLN	0	-0.051	-0.038	44.345	0.046	0.046	0.000	0.000	0.000	0.000
243	B	471	ALA	0	0.025	0.022	43.934	0.153	0.153	0.000	0.000	0.000	0.000
244	B	472	LEU	0	-0.009	0.009	44.645	0.069	0.069	0.000	0.000	0.000	0.000
245	B	473	VAL	0	-0.049	-0.022	42.634	0.028	0.028	0.000	0.000	0.000	0.000
246	B	474	LEU	0	-0.046	-0.017	39.242	0.108	0.108	0.000	0.000	0.000	0.000
247	B	475	ILE	0	-0.008	0.010	40.637	0.114	0.114	0.000	0.000	0.000	0.000
248	B	476	PRO	0	0.003	0.004	43.347	-0.171	-0.171	0.000	0.000	0.000	0.000
249	B	477	GLN	0	-0.018	-0.019	42.877	-0.164	-0.164	0.000	0.000	0.000	0.000
250	B	478	ASN	0	-0.004	-0.007	44.947	-0.159	-0.159	0.000	0.000	0.000	0.000
251	B	479	ALA	0	0.043	0.024	47.768	-0.107	-0.107	0.000	0.000	0.000	0.000
252	B	480	SER	0	-0.041	-0.016	47.950	-0.115	-0.115	0.000	0.000	0.000	0.000
253	B	481	THR	0	0.067	0.021	47.115	-0.138	-0.138	0.000	0.000	0.000	0.000
254	B	482	TYR	0	0.034	0.017	50.344	-0.090	-0.090	0.000	0.000	0.000	0.000
255	B	483	SER	0	-0.003	0.008	53.572	-0.097	-0.097	0.000	0.000	0.000	0.000
256	B	484	ALA	0	-0.022	-0.022	52.190	-0.097	-0.097	0.000	0.000	0.000	0.000
257	B	485	ILE	0	-0.006	-0.009	51.734	-0.065	-0.065	0.000	0.000	0.000	0.000
258	B	486	GLY	0	0.060	0.029	55.465	-0.090	-0.090	0.000	0.000	0.000	0.000
259	B	487	TYR	0	-0.011	-0.013	57.403	-0.066	-0.066	0.000	0.000	0.000	0.000
260	B	488	ILE	0	-0.018	-0.014	54.359	-0.075	-0.075	0.000	0.000	0.000	0.000
261	B	489	HIS	0	0.041	0.029	58.550	-0.132	-0.132	0.000	0.000	0.000	0.000
262	B	490	SER	0	-0.025	-0.002	61.528	-0.102	-0.102	0.000	0.000	0.000	0.000
263	B	491	LEU	0	-0.090	-0.037	59.469	-0.058	-0.058	0.000	0.000	0.000	0.000
264	B	492	MET	0	-0.094	-0.048	60.785	-0.001	-0.001	0.000	0.000	0.000	0.000
265	B	493	GLY	0	0.029	0.032	64.114	-0.065	-0.065	0.000	0.000	0.000	0.000
266	B	494	ASN	0	-0.046	-0.019	63.768	-0.105	-0.105	0.000	0.000	0.000	0.000
267	B	495	PHE	0	0.093	0.003	64.777	0.084	0.084	0.000	0.000	0.000	0.000
268	B	496	GLU	-1	-0.939	-0.957	66.090	4.571	4.571	0.000	0.000	0.000	0.000
269	B	497	ASN	0	0.010	-0.016	61.449	0.064	0.064	0.000	0.000	0.000	0.000
270	B	498	ALA	0	0.016	0.021	61.599	0.088	0.088	0.000	0.000	0.000	0.000
271	B	499	VAL	0	0.001	-0.016	61.630	0.080	0.080	0.000	0.000	0.000	0.000
272	B	500	ASP	-1	-0.918	-0.954	61.101	5.225	5.225	0.000	0.000	0.000	0.000
273	B	501	TYR	0	-0.005	-0.013	54.929	0.082	0.082	0.000	0.000	0.000	0.000
274	B	502	PHE	0	-0.059	-0.030	57.918	0.090	0.090	0.000	0.000	0.000	0.000
275	B	503	HIS	0	0.039	0.038	60.163	0.046	0.046	0.000	0.000	0.000	0.000
276	B	504	THR	0	-0.074	-0.028	56.598	0.087	0.087	0.000	0.000	0.000	0.000
277	B	505	ALA	0	0.056	0.020	54.970	0.118	0.118	0.000	0.000	0.000	0.000
278	B	506	LEU	0	-0.002	0.001	55.364	0.070	0.070	0.000	0.000	0.000	0.000
279	B	507	GLY	0	-0.033	-0.007	57.299	-0.004	-0.004	0.000	0.000	0.000	0.000
280	B	508	LEU	0	-0.053	-0.014	50.879	0.034	0.034	0.000	0.000	0.000	0.000
281	B	509	ARG	1	0.878	0.923	51.589	-5.914	-5.914	0.000	0.000	0.000	0.000
282	B	510	ARG	1	0.859	0.915	53.821	-5.483	-5.483	0.000	0.000	0.000	0.000
283	B	511	ASP	-1	-0.916	-0.955	55.124	5.551	5.551	0.000	0.000	0.000	0.000
284	B	512	ASP	-1	-0.789	-0.881	55.439	5.832	5.832	0.000	0.000	0.000	0.000
285	B	513	THR	0	0.034	-0.001	56.631	-0.123	-0.123	0.000	0.000	0.000	0.000
286	B	514	PHE	0	0.013	0.002	57.071	-0.082	-0.082	0.000	0.000	0.000	0.000
287	B	515	SER	0	-0.012	-0.017	56.995	-0.076	-0.076	0.000	0.000	0.000	0.000
288	B	516	VAL	0	-0.010	0.002	59.681	-0.092	-0.092	0.000	0.000	0.000	0.000
289	B	517	THR	0	0.005	-0.002	62.422	-0.065	-0.065	0.000	0.000	0.000	0.000
290	B	518	MET	0	-0.060	-0.009	61.286	-0.092	-0.092	0.000	0.000	0.000	0.000
291	B	519	LEU	0	0.000	-0.001	63.265	-0.062	-0.062	0.000	0.000	0.000	0.000
292	B	520	GLY	0	0.012	0.005	65.431	-0.074	-0.074	0.000	0.000	0.000	0.000
293	B	521	HIS	0	0.014	-0.005	65.978	-0.109	-0.109	0.000	0.000	0.000	0.000
294	B	522	CYS	0	-0.051	-0.023	66.026	-0.039	-0.039	0.000	0.000	0.000	0.000
295	B	523	ILE	0	-0.007	0.013	68.968	-0.040	-0.040	0.000	0.000	0.000	0.000
296	B	524	GLU	-1	-0.923	-0.954	71.724	4.202	4.202	0.000	0.000	0.000	0.000
297	B	525	MET	0	-0.060	-0.029	71.272	-0.030	-0.030	0.000	0.000	0.000	0.000
298	B	526	TYR	0	-0.039	-0.006	73.017	-0.020	-0.020	0.000	0.000	0.000	0.000
299	B	527	ILE	0	-0.017	-0.016	74.834	-0.065	-0.065	0.000	0.000	0.000	0.000
300	B	528	GLY	0	-0.008	-0.006	77.870	-0.017	-0.017	0.000	0.000	0.000	0.000
301	B	529	ASP	-1	-1.054	-1.006	76.552	3.985	3.985	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:229:GLU)