FMO DATABASE

FMODB ID: LZ349

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4304388.534165
FMO2-HF: Nuclear repulsion	4182671.106397
FMO2-HF: Total energy	-121717.427768
FMO2-MP2: Total energy	-122067.091537

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.
11.456	12.901	3.496	-2.1	-2.84	0.015

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 : -0.957 / q_NPA : -1.006

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	0.039	0.005	3.825	-7.230	-5.489	0.013	-0.721	-1.033	0.003
4	B	232	ASP	-1	-0.823	-0.913	6.002	27.950	27.950	0.000	0.000	0.000	0.000
5	B	233	VAL	0	-0.028	-0.013	8.451	-3.211	-3.211	0.000	0.000	0.000	0.000
6	B	234	VAL	0	0.033	0.027	7.934	-2.645	-2.645	0.000	0.000	0.000	0.000
7	B	235	VAL	0	-0.008	0.006	10.715	-2.358	-2.358	0.000	0.000	0.000	0.000
8	B	236	SER	0	-0.039	-0.019	13.076	-1.974	-1.974	0.000	0.000	0.000	0.000
9	B	237	LEU	0	0.032	-0.001	13.144	-1.611	-1.611	0.000	0.000	0.000	0.000
10	B	238	ALA	0	0.003	-0.005	14.427	-1.221	-1.221	0.000	0.000	0.000	0.000
11	B	239	GLU	-1	-0.816	-0.911	16.270	15.402	15.402	0.000	0.000	0.000	0.000
12	B	240	ARG	1	0.768	0.878	17.954	-17.206	-17.206	0.000	0.000	0.000	0.000
13	B	241	HIS	0	-0.009	-0.001	17.841	-1.127	-1.127	0.000	0.000	0.000	0.000
14	B	242	TYR	0	-0.004	0.009	20.988	-0.515	-0.515	0.000	0.000	0.000	0.000
15	B	243	TYR	0	0.001	-0.008	22.401	-0.752	-0.752	0.000	0.000	0.000	0.000
16	B	244	ASN	0	-0.034	-0.020	24.263	-0.556	-0.556	0.000	0.000	0.000	0.000
17	B	245	CYS	0	-0.053	-0.010	25.767	-0.334	-0.334	0.000	0.000	0.000	0.000
18	B	246	ASP	-1	-0.858	-0.912	23.159	12.815	12.815	0.000	0.000	0.000	0.000
19	B	247	PHE	0	0.069	0.004	22.396	0.780	0.780	0.000	0.000	0.000	0.000
20	B	248	LYS	1	0.885	0.953	21.820	-10.729	-10.729	0.000	0.000	0.000	0.000
21	B	249	MET	0	-0.022	-0.004	16.867	0.574	0.574	0.000	0.000	0.000	0.000
22	B	250	CYS	0	0.044	0.011	17.800	1.035	1.035	0.000	0.000	0.000	0.000
23	B	251	TYR	0	-0.035	-0.017	16.857	0.988	0.988	0.000	0.000	0.000	0.000
24	B	252	LYS	1	0.907	0.959	16.415	-13.970	-13.970	0.000	0.000	0.000	0.000
25	B	253	LEU	0	-0.012	0.003	13.301	1.092	1.092	0.000	0.000	0.000	0.000
26	B	254	THR	0	0.032	0.003	12.160	1.535	1.535	0.000	0.000	0.000	0.000
27	B	255	SER	0	-0.051	-0.024	12.660	1.072	1.072	0.000	0.000	0.000	0.000
28	B	256	VAL	0	0.012	0.016	8.394	0.643	0.643	0.000	0.000	0.000	0.000
29	B	257	VAL	0	0.007	0.000	8.290	1.809	1.809	0.000	0.000	0.000	0.000
30	B	258	MET	0	-0.097	-0.054	9.374	0.971	0.971	0.000	0.000	0.000	0.000
31	B	259	GLU	-1	-0.958	-0.961	10.084	18.884	18.884	0.000	0.000	0.000	0.000
32	B	260	LYS	1	0.830	0.926	2.180	-56.518	-56.814	3.483	-1.379	-1.807	0.012
33	B	261	ASP	-1	-0.898	-0.954	8.456	22.924	22.924	0.000	0.000	0.000	0.000
34	B	262	PRO	0	0.021	0.000	10.606	-0.781	-0.781	0.000	0.000	0.000	0.000
35	B	263	PHE	0	-0.043	-0.024	13.153	-1.138	-1.138	0.000	0.000	0.000	0.000
36	B	264	HIS	0	0.067	0.036	10.064	-2.185	-2.185	0.000	0.000	0.000	0.000
37	B	265	ALA	0	0.010	-0.008	13.751	-1.098	-1.098	0.000	0.000	0.000	0.000
38	B	266	SER	0	0.003	-0.011	14.630	-0.959	-0.959	0.000	0.000	0.000	0.000
39	B	267	CYS	0	0.015	0.010	12.986	-0.397	-0.397	0.000	0.000	0.000	0.000
40	B	268	LEU	0	-0.006	0.004	15.123	-1.072	-1.072	0.000	0.000	0.000	0.000
41	B	269	PRO	0	-0.058	-0.036	17.539	-0.787	-0.787	0.000	0.000	0.000	0.000
42	B	270	VAL	0	0.025	0.021	17.505	-0.726	-0.726	0.000	0.000	0.000	0.000
43	B	271	HIS	0	0.013	0.000	16.617	-0.266	-0.266	0.000	0.000	0.000	0.000
44	B	272	ILE	0	-0.019	-0.008	18.726	-0.603	-0.603	0.000	0.000	0.000	0.000
45	B	273	GLY	0	0.053	0.026	21.935	-0.581	-0.581	0.000	0.000	0.000	0.000
46	B	274	THR	0	0.048	0.004	20.517	-0.307	-0.307	0.000	0.000	0.000	0.000
47	B	275	LEU	0	-0.090	-0.024	21.114	-0.487	-0.487	0.000	0.000	0.000	0.000
48	B	276	VAL	0	0.020	0.002	24.137	-0.465	-0.465	0.000	0.000	0.000	0.000
49	B	277	GLU	-1	-0.879	-0.932	26.087	10.010	10.010	0.000	0.000	0.000	0.000
50	B	278	LEU	0	-0.028	-0.010	23.149	-0.166	-0.166	0.000	0.000	0.000	0.000
51	B	279	ASN	0	0.012	0.013	27.302	-0.357	-0.357	0.000	0.000	0.000	0.000
52	B	280	LYS	1	0.826	0.913	23.011	-12.479	-12.479	0.000	0.000	0.000	0.000
53	B	281	ALA	0	0.029	0.007	26.826	0.226	0.226	0.000	0.000	0.000	0.000
54	B	282	ASN	0	-0.019	-0.016	27.738	-0.029	-0.029	0.000	0.000	0.000	0.000
55	B	283	GLU	-1	-0.763	-0.874	21.140	13.291	13.291	0.000	0.000	0.000	0.000
56	B	284	LEU	0	0.047	0.033	24.278	0.216	0.216	0.000	0.000	0.000	0.000
57	B	285	PHE	0	-0.008	0.037	25.553	-0.030	-0.030	0.000	0.000	0.000	0.000
58	B	286	TYR	0	-0.006	-0.016	24.760	-0.061	-0.061	0.000	0.000	0.000	0.000
59	B	287	LEU	0	0.024	0.008	19.576	0.038	0.038	0.000	0.000	0.000	0.000
60	B	288	SER	0	-0.047	-0.043	23.185	-0.022	-0.022	0.000	0.000	0.000	0.000
61	B	289	HIS	0	-0.018	-0.020	25.507	-0.350	-0.350	0.000	0.000	0.000	0.000
62	B	290	LYS	1	0.880	0.950	22.125	-12.532	-12.532	0.000	0.000	0.000	0.000
63	B	291	LEU	0	-0.006	-0.003	19.514	0.028	0.028	0.000	0.000	0.000	0.000
64	B	292	VAL	0	-0.020	-0.019	23.322	-0.005	-0.005	0.000	0.000	0.000	0.000
65	B	293	ASP	-1	-0.914	-0.947	25.612	11.288	11.288	0.000	0.000	0.000	0.000
66	B	294	LEU	0	-0.020	-0.010	20.891	-0.098	-0.098	0.000	0.000	0.000	0.000
67	B	295	TYR	0	-0.023	-0.006	16.519	0.312	0.312	0.000	0.000	0.000	0.000
68	B	296	PRO	0	0.027	0.030	23.344	0.068	0.068	0.000	0.000	0.000	0.000
69	B	297	SER	0	-0.040	-0.033	23.451	-0.275	-0.275	0.000	0.000	0.000	0.000
70	B	298	ASN	0	0.053	0.020	19.232	-0.418	-0.418	0.000	0.000	0.000	0.000
71	B	299	PRO	0	0.053	0.024	23.258	-0.281	-0.281	0.000	0.000	0.000	0.000
72	B	300	VAL	0	0.009	0.006	20.146	-0.405	-0.405	0.000	0.000	0.000	0.000
73	B	301	SER	0	0.004	0.001	23.369	0.013	0.013	0.000	0.000	0.000	0.000
74	B	302	TRP	0	-0.017	-0.015	24.944	-0.317	-0.317	0.000	0.000	0.000	0.000
75	B	303	PHE	0	-0.002	0.004	23.302	-0.421	-0.421	0.000	0.000	0.000	0.000
76	B	304	ALA	0	0.029	0.027	23.885	-0.236	-0.236	0.000	0.000	0.000	0.000
77	B	305	VAL	0	0.005	0.003	25.845	-0.311	-0.311	0.000	0.000	0.000	0.000
78	B	306	GLY	0	-0.008	-0.013	29.032	-0.380	-0.380	0.000	0.000	0.000	0.000
79	B	307	CYS	0	0.007	-0.011	27.228	-0.275	-0.275	0.000	0.000	0.000	0.000
80	B	308	TYR	0	-0.033	-0.011	28.768	-0.155	-0.155	0.000	0.000	0.000	0.000
81	B	309	TYR	0	-0.091	-0.061	30.217	-0.357	-0.357	0.000	0.000	0.000	0.000
82	B	310	LEU	0	-0.013	-0.003	31.881	-0.270	-0.270	0.000	0.000	0.000	0.000
83	B	311	MET	0	-0.038	0.014	29.496	-0.032	-0.032	0.000	0.000	0.000	0.000
84	B	312	VAL	0	-0.032	-0.008	32.895	-0.087	-0.087	0.000	0.000	0.000	0.000
85	B	313	GLY	0	0.010	0.039	35.548	-0.234	-0.234	0.000	0.000	0.000	0.000
86	B	314	HIS	0	0.012	-0.007	37.880	0.129	0.129	0.000	0.000	0.000	0.000
87	B	315	LYS	1	0.879	0.957	38.161	-8.011	-8.011	0.000	0.000	0.000	0.000
88	B	316	ASN	0	0.006	-0.041	38.620	0.403	0.403	0.000	0.000	0.000	0.000
89	B	317	GLU	-1	-0.811	-0.912	38.996	7.665	7.665	0.000	0.000	0.000	0.000
90	B	318	HIS	0	-0.097	-0.054	36.940	0.126	0.126	0.000	0.000	0.000	0.000
91	B	319	ALA	0	0.079	0.051	34.638	0.185	0.185	0.000	0.000	0.000	0.000
92	B	320	ARG	1	0.837	0.913	34.806	-7.432	-7.432	0.000	0.000	0.000	0.000
93	B	321	ARG	1	0.948	0.991	36.687	-7.966	-7.966	0.000	0.000	0.000	0.000
94	B	322	TYR	0	-0.026	-0.022	32.068	-0.017	-0.017	0.000	0.000	0.000	0.000
95	B	323	LEU	0	0.032	0.019	30.246	0.259	0.259	0.000	0.000	0.000	0.000
96	B	324	SER	0	-0.016	-0.024	32.467	0.151	0.151	0.000	0.000	0.000	0.000
97	B	325	LYS	1	0.806	0.924	32.578	-9.507	-9.507	0.000	0.000	0.000	0.000
98	B	326	ALA	0	0.064	0.042	28.409	0.178	0.178	0.000	0.000	0.000	0.000
99	B	327	THR	0	0.122	0.057	29.660	0.085	0.085	0.000	0.000	0.000	0.000
100	B	328	THR	0	-0.108	-0.084	31.845	0.038	0.038	0.000	0.000	0.000	0.000
101	B	329	LEU	0	-0.085	-0.038	27.861	-0.258	-0.258	0.000	0.000	0.000	0.000
102	B	330	GLU	-1	-0.826	-0.906	24.333	13.201	13.201	0.000	0.000	0.000	0.000
103	B	331	LYS	1	0.915	0.973	28.710	-8.995	-8.995	0.000	0.000	0.000	0.000
104	B	332	THR	0	-0.024	-0.020	26.454	-0.340	-0.340	0.000	0.000	0.000	0.000
105	B	333	TYR	0	0.068	0.026	22.035	0.213	0.213	0.000	0.000	0.000	0.000
106	B	334	GLY	0	0.013	-0.005	26.688	-0.346	-0.346	0.000	0.000	0.000	0.000
107	B	335	PRO	0	0.060	0.026	23.312	-0.497	-0.497	0.000	0.000	0.000	0.000
108	B	336	ALA	0	0.010	0.000	26.469	-0.266	-0.266	0.000	0.000	0.000	0.000
109	B	337	TRP	0	-0.063	-0.055	29.112	-0.633	-0.633	0.000	0.000	0.000	0.000
110	B	338	ILE	0	0.007	0.004	28.423	-0.357	-0.357	0.000	0.000	0.000	0.000
111	B	339	ALA	0	0.019	0.013	29.576	-0.252	-0.252	0.000	0.000	0.000	0.000
112	B	340	TYR	0	-0.021	-0.001	31.568	-0.324	-0.324	0.000	0.000	0.000	0.000
113	B	341	GLY	0	0.056	0.040	34.416	-0.293	-0.293	0.000	0.000	0.000	0.000
114	B	342	HIS	0	0.036	0.051	31.230	-0.483	-0.483	0.000	0.000	0.000	0.000
115	B	343	SER	0	-0.024	-0.024	35.820	-0.226	-0.226	0.000	0.000	0.000	0.000
116	B	344	PHE	0	-0.026	-0.023	37.676	-0.186	-0.186	0.000	0.000	0.000	0.000
117	B	345	ALA	0	0.021	-0.001	38.416	-0.188	-0.188	0.000	0.000	0.000	0.000
118	B	346	VAL	0	-0.062	-0.018	38.224	-0.112	-0.112	0.000	0.000	0.000	0.000
119	B	347	GLU	-1	-0.865	-0.921	41.012	7.088	7.088	0.000	0.000	0.000	0.000
120	B	348	SER	0	-0.009	0.001	43.616	-0.207	-0.207	0.000	0.000	0.000	0.000
121	B	349	GLU	-1	-0.839	-0.878	43.895	7.101	7.101	0.000	0.000	0.000	0.000
122	B	350	HIS	0	-0.016	-0.052	43.879	-0.010	-0.010	0.000	0.000	0.000	0.000
123	B	351	ASP	-1	-0.931	-0.957	43.629	6.897	6.897	0.000	0.000	0.000	0.000
124	B	352	GLN	0	-0.063	-0.049	42.295	0.183	0.183	0.000	0.000	0.000	0.000
125	B	353	ALA	0	0.011	0.016	39.184	0.242	0.242	0.000	0.000	0.000	0.000
126	B	354	MET	0	0.000	0.014	38.591	0.354	0.354	0.000	0.000	0.000	0.000
127	B	355	ALA	0	-0.023	-0.016	39.261	0.189	0.189	0.000	0.000	0.000	0.000
128	B	356	ALA	0	0.004	0.010	35.613	0.210	0.210	0.000	0.000	0.000	0.000
129	B	357	TYR	0	0.018	-0.015	34.120	0.306	0.306	0.000	0.000	0.000	0.000
130	B	358	PHE	0	0.014	0.000	34.487	0.321	0.321	0.000	0.000	0.000	0.000
131	B	359	THR	0	-0.083	-0.041	34.268	0.153	0.153	0.000	0.000	0.000	0.000
132	B	360	ALA	0	0.032	0.001	30.477	0.320	0.320	0.000	0.000	0.000	0.000
133	B	361	ALA	0	0.012	0.009	30.100	0.406	0.406	0.000	0.000	0.000	0.000
134	B	362	GLN	0	-0.077	-0.049	31.474	0.282	0.282	0.000	0.000	0.000	0.000
135	B	363	LEU	0	-0.020	-0.008	27.788	0.255	0.255	0.000	0.000	0.000	0.000
136	B	364	MET	0	-0.015	0.013	24.189	0.417	0.417	0.000	0.000	0.000	0.000
137	B	365	LYS	1	0.912	0.976	26.992	-10.595	-10.595	0.000	0.000	0.000	0.000
138	B	366	GLY	0	-0.016	0.000	26.144	0.493	0.493	0.000	0.000	0.000	0.000
139	B	367	CYS	0	-0.026	-0.002	25.401	-0.108	-0.108	0.000	0.000	0.000	0.000
140	B	368	HIS	0	0.021	-0.013	27.130	-0.170	-0.170	0.000	0.000	0.000	0.000
141	B	369	LEU	0	0.032	0.015	26.863	-0.413	-0.413	0.000	0.000	0.000	0.000
142	B	370	PRO	0	0.009	-0.004	29.334	-0.356	-0.356	0.000	0.000	0.000	0.000
143	B	371	MET	0	-0.037	-0.016	31.879	-0.432	-0.432	0.000	0.000	0.000	0.000
144	B	372	LEU	0	0.013	0.019	33.033	-0.322	-0.322	0.000	0.000	0.000	0.000
145	B	373	TYR	0	0.025	0.001	31.626	-0.139	-0.139	0.000	0.000	0.000	0.000
146	B	374	ILE	0	-0.008	0.011	36.641	-0.237	-0.237	0.000	0.000	0.000	0.000
147	B	375	GLY	0	-0.009	-0.002	38.467	-0.258	-0.258	0.000	0.000	0.000	0.000
148	B	376	LEU	0	0.054	0.020	39.100	-0.247	-0.247	0.000	0.000	0.000	0.000
149	B	377	GLU	-1	-0.790	-0.892	40.315	7.382	7.382	0.000	0.000	0.000	0.000
150	B	378	TYR	0	-0.033	-0.019	41.930	-0.168	-0.168	0.000	0.000	0.000	0.000
151	B	379	GLY	0	-0.005	-0.007	44.111	-0.204	-0.204	0.000	0.000	0.000	0.000
152	B	380	LEU	0	-0.037	-0.006	43.415	-0.185	-0.185	0.000	0.000	0.000	0.000
153	B	381	THR	0	-0.023	-0.016	46.554	-0.177	-0.177	0.000	0.000	0.000	0.000
154	B	382	ASN	0	-0.043	-0.016	48.965	-0.175	-0.175	0.000	0.000	0.000	0.000
155	B	383	ASN	0	-0.040	-0.014	47.168	-0.116	-0.116	0.000	0.000	0.000	0.000
156	B	384	SER	0	0.080	0.025	47.043	0.174	0.174	0.000	0.000	0.000	0.000
157	B	385	LYS	1	0.944	0.972	47.477	-6.529	-6.529	0.000	0.000	0.000	0.000
158	B	386	LEU	0	-0.041	-0.030	44.606	0.106	0.106	0.000	0.000	0.000	0.000
159	B	387	ALA	0	0.004	0.010	42.978	0.207	0.207	0.000	0.000	0.000	0.000
160	B	388	GLU	-1	-0.932	-0.970	42.105	7.649	7.649	0.000	0.000	0.000	0.000
161	B	389	ARG	1	0.942	0.977	41.698	-7.242	-7.242	0.000	0.000	0.000	0.000
162	B	390	PHE	0	0.014	-0.007	37.327	0.175	0.175	0.000	0.000	0.000	0.000
163	B	391	PHE	0	0.057	0.029	37.025	0.267	0.267	0.000	0.000	0.000	0.000
164	B	392	SER	0	0.018	0.014	37.299	0.264	0.264	0.000	0.000	0.000	0.000
165	B	393	GLN	0	-0.043	-0.016	35.455	-0.024	-0.024	0.000	0.000	0.000	0.000
166	B	394	ALA	0	-0.010	-0.001	32.951	0.325	0.325	0.000	0.000	0.000	0.000
167	B	395	LEU	0	0.029	0.016	32.500	0.255	0.255	0.000	0.000	0.000	0.000
168	B	396	SER	0	-0.109	-0.056	33.639	0.155	0.155	0.000	0.000	0.000	0.000
169	B	397	ILE	0	-0.026	-0.026	27.986	0.205	0.205	0.000	0.000	0.000	0.000
170	B	398	ALA	0	-0.005	0.006	27.994	0.395	0.395	0.000	0.000	0.000	0.000
171	B	399	PRO	0	-0.008	0.005	29.568	-0.264	-0.264	0.000	0.000	0.000	0.000
172	B	400	GLU	-1	-0.880	-0.935	29.388	9.418	9.418	0.000	0.000	0.000	0.000
173	B	401	ASP	-1	-0.737	-0.857	30.113	10.499	10.499	0.000	0.000	0.000	0.000
174	B	402	PRO	0	0.022	-0.009	30.976	-0.367	-0.367	0.000	0.000	0.000	0.000
175	B	403	PHE	0	0.029	-0.007	29.957	-0.383	-0.383	0.000	0.000	0.000	0.000
176	B	404	VAL	0	-0.028	-0.008	32.750	-0.223	-0.223	0.000	0.000	0.000	0.000
177	B	405	MET	0	-0.044	-0.018	34.333	-0.357	-0.357	0.000	0.000	0.000	0.000
178	B	406	HIS	0	-0.025	-0.028	37.258	-0.435	-0.435	0.000	0.000	0.000	0.000
179	B	407	GLU	-1	-0.830	-0.923	37.142	7.978	7.978	0.000	0.000	0.000	0.000
180	B	408	VAL	0	0.009	0.017	39.468	-0.184	-0.184	0.000	0.000	0.000	0.000
181	B	409	GLY	0	0.010	0.001	41.736	-0.228	-0.228	0.000	0.000	0.000	0.000
182	B	410	VAL	0	-0.047	-0.006	41.835	-0.252	-0.252	0.000	0.000	0.000	0.000
183	B	411	VAL	0	-0.004	0.002	43.488	-0.176	-0.176	0.000	0.000	0.000	0.000
184	B	412	ALA	0	0.004	0.005	45.686	-0.178	-0.178	0.000	0.000	0.000	0.000
185	B	413	PHE	0	-0.034	-0.043	47.559	-0.221	-0.221	0.000	0.000	0.000	0.000
186	B	414	GLN	0	-0.012	-0.012	46.882	-0.176	-0.176	0.000	0.000	0.000	0.000
187	B	415	ASN	0	-0.043	-0.009	48.767	-0.121	-0.121	0.000	0.000	0.000	0.000
188	B	416	GLY	0	-0.006	0.006	52.107	-0.132	-0.132	0.000	0.000	0.000	0.000
189	B	417	GLU	-1	-0.956	-0.981	50.756	6.252	6.252	0.000	0.000	0.000	0.000
190	B	418	TRP	0	0.027	-0.007	50.984	0.027	0.027	0.000	0.000	0.000	0.000
191	B	419	LYS	1	0.919	0.971	50.963	-5.743	-5.743	0.000	0.000	0.000	0.000
192	B	420	THR	0	0.028	0.010	48.266	0.027	0.027	0.000	0.000	0.000	0.000
193	B	421	ALA	0	0.022	0.014	46.830	0.174	0.174	0.000	0.000	0.000	0.000
194	B	422	GLU	-1	-0.859	-0.929	46.083	6.439	6.439	0.000	0.000	0.000	0.000
195	B	423	LYS	1	0.863	0.929	42.375	-7.424	-7.424	0.000	0.000	0.000	0.000
196	B	424	TRP	0	0.013	0.004	39.205	0.175	0.175	0.000	0.000	0.000	0.000
197	B	425	PHE	0	0.026	0.009	41.109	0.168	0.168	0.000	0.000	0.000	0.000
198	B	426	LEU	0	0.013	0.012	41.420	0.154	0.154	0.000	0.000	0.000	0.000
199	B	427	ASP	-1	-0.837	-0.907	39.316	7.898	7.898	0.000	0.000	0.000	0.000
200	B	428	ALA	0	-0.019	-0.015	36.909	0.250	0.250	0.000	0.000	0.000	0.000
201	B	429	LEU	0	0.016	0.008	36.513	0.198	0.198	0.000	0.000	0.000	0.000
202	B	430	GLU	-1	-0.861	-0.926	37.390	8.097	8.097	0.000	0.000	0.000	0.000
203	B	431	LYS	1	0.808	0.885	33.206	-9.110	-9.110	0.000	0.000	0.000	0.000
204	B	432	ILE	0	0.041	0.019	32.560	0.291	0.291	0.000	0.000	0.000	0.000
205	B	433	LYS	1	0.789	0.890	33.186	-7.980	-7.980	0.000	0.000	0.000	0.000
206	B	434	ALA	0	-0.025	-0.026	33.598	0.188	0.188	0.000	0.000	0.000	0.000
207	B	435	ILE	0	-0.009	0.008	29.953	0.174	0.174	0.000	0.000	0.000	0.000
208	B	436	GLY	0	0.037	0.060	28.476	0.214	0.214	0.000	0.000	0.000	0.000
209	B	437	ASN	0	-0.059	-0.043	29.399	-0.060	-0.060	0.000	0.000	0.000	0.000
210	B	438	GLU	-1	-0.862	-0.961	26.003	12.013	12.013	0.000	0.000	0.000	0.000
211	B	439	VAL	0	-0.041	-0.031	29.974	0.000	0.000	0.000	0.000	0.000	0.000
212	B	440	THR	0	0.046	0.045	29.011	-0.117	-0.117	0.000	0.000	0.000	0.000
213	B	441	VAL	0	-0.057	-0.038	31.465	-0.073	-0.073	0.000	0.000	0.000	0.000
214	B	442	ASP	-1	-0.826	-0.920	29.626	9.828	9.828	0.000	0.000	0.000	0.000
215	B	443	LYS	1	0.765	0.874	30.567	-9.823	-9.823	0.000	0.000	0.000	0.000
216	B	444	TRP	0	-0.010	-0.002	34.272	-0.123	-0.123	0.000	0.000	0.000	0.000
217	B	445	GLU	-1	-0.831	-0.932	36.331	7.150	7.150	0.000	0.000	0.000	0.000
218	B	446	PRO	0	0.005	0.015	38.609	-0.099	-0.099	0.000	0.000	0.000	0.000
219	B	447	LEU	0	0.020	0.019	38.340	-0.191	-0.191	0.000	0.000	0.000	0.000
220	B	448	LEU	0	0.015	0.020	41.303	-0.176	-0.176	0.000	0.000	0.000	0.000
221	B	449	ASN	0	0.116	0.035	43.786	-0.339	-0.339	0.000	0.000	0.000	0.000
222	B	450	ASN	0	-0.074	-0.023	42.763	-0.240	-0.240	0.000	0.000	0.000	0.000
223	B	451	LEU	0	0.024	0.010	43.277	-0.167	-0.167	0.000	0.000	0.000	0.000
224	B	452	GLY	0	0.046	0.027	46.972	-0.145	-0.145	0.000	0.000	0.000	0.000
225	B	453	HIS	0	-0.035	-0.014	48.430	-0.309	-0.309	0.000	0.000	0.000	0.000
226	B	454	VAL	0	-0.018	-0.005	47.981	-0.152	-0.152	0.000	0.000	0.000	0.000
227	B	455	CYS	0	0.021	0.029	51.069	-0.127	-0.127	0.000	0.000	0.000	0.000
228	B	456	ARG	1	0.915	0.961	52.891	-5.992	-5.992	0.000	0.000	0.000	0.000
229	B	457	LYS	1	0.879	0.954	53.906	-5.817	-5.817	0.000	0.000	0.000	0.000
230	B	458	LEU	0	-0.103	-0.049	52.513	-0.110	-0.110	0.000	0.000	0.000	0.000
231	B	459	LYS	1	0.916	0.957	56.385	-5.228	-5.228	0.000	0.000	0.000	0.000
232	B	460	LYS	1	0.821	0.905	52.046	-6.209	-6.209	0.000	0.000	0.000	0.000
233	B	461	TYR	0	0.019	-0.011	56.014	0.103	0.103	0.000	0.000	0.000	0.000
234	B	462	ALA	0	-0.009	-0.006	56.601	0.049	0.049	0.000	0.000	0.000	0.000
235	B	463	GLU	-1	-0.754	-0.859	50.525	6.272	6.272	0.000	0.000	0.000	0.000
236	B	464	ALA	0	-0.068	-0.030	51.968	0.128	0.128	0.000	0.000	0.000	0.000
237	B	465	LEU	0	0.038	0.005	51.736	0.116	0.116	0.000	0.000	0.000	0.000
238	B	466	ASP	-1	-0.819	-0.894	50.184	6.119	6.119	0.000	0.000	0.000	0.000
239	B	467	TYR	0	-0.024	-0.047	45.953	0.152	0.152	0.000	0.000	0.000	0.000
240	B	468	HIS	0	0.019	0.009	47.033	0.162	0.162	0.000	0.000	0.000	0.000
241	B	469	ARG	1	0.838	0.921	48.541	-6.176	-6.176	0.000	0.000	0.000	0.000
242	B	470	GLN	0	-0.029	-0.030	44.369	0.062	0.062	0.000	0.000	0.000	0.000
243	B	471	ALA	0	0.023	0.018	43.918	0.154	0.154	0.000	0.000	0.000	0.000
244	B	472	LEU	0	-0.011	0.005	44.631	0.071	0.071	0.000	0.000	0.000	0.000
245	B	473	VAL	0	-0.062	-0.030	42.901	0.028	0.028	0.000	0.000	0.000	0.000
246	B	474	LEU	0	-0.036	-0.009	38.960	0.106	0.106	0.000	0.000	0.000	0.000
247	B	475	ILE	0	0.001	0.010	40.123	0.119	0.119	0.000	0.000	0.000	0.000
248	B	476	PRO	0	0.010	0.014	43.370	-0.167	-0.167	0.000	0.000	0.000	0.000
249	B	477	GLN	0	-0.023	-0.025	42.933	-0.150	-0.150	0.000	0.000	0.000	0.000
250	B	478	ASN	0	-0.002	0.008	45.253	-0.178	-0.178	0.000	0.000	0.000	0.000
251	B	479	ALA	0	0.052	0.026	47.758	-0.106	-0.106	0.000	0.000	0.000	0.000
252	B	480	SER	0	-0.072	-0.049	48.083	-0.108	-0.108	0.000	0.000	0.000	0.000
253	B	481	THR	0	0.071	0.019	47.116	-0.121	-0.121	0.000	0.000	0.000	0.000
254	B	482	TYR	0	0.028	0.015	50.331	-0.086	-0.086	0.000	0.000	0.000	0.000
255	B	483	SER	0	-0.010	-0.007	53.560	-0.111	-0.111	0.000	0.000	0.000	0.000
256	B	484	ALA	0	-0.046	-0.024	52.135	-0.093	-0.093	0.000	0.000	0.000	0.000
257	B	485	ILE	0	0.005	-0.006	51.707	-0.066	-0.066	0.000	0.000	0.000	0.000
258	B	486	GLY	0	0.060	0.028	55.450	-0.091	-0.091	0.000	0.000	0.000	0.000
259	B	487	TYR	0	0.000	-0.004	57.095	-0.060	-0.060	0.000	0.000	0.000	0.000
260	B	488	ILE	0	-0.023	-0.006	54.291	-0.076	-0.076	0.000	0.000	0.000	0.000
261	B	489	HIS	0	0.073	0.043	58.401	-0.150	-0.150	0.000	0.000	0.000	0.000
262	B	490	SER	0	-0.019	-0.003	61.513	-0.090	-0.090	0.000	0.000	0.000	0.000
263	B	491	LEU	0	-0.069	-0.031	59.518	-0.065	-0.065	0.000	0.000	0.000	0.000
264	B	492	MET	0	-0.111	-0.057	60.704	-0.005	-0.005	0.000	0.000	0.000	0.000
265	B	493	GLY	0	0.020	0.027	64.080	-0.059	-0.059	0.000	0.000	0.000	0.000
266	B	494	ASN	0	-0.065	-0.032	62.783	-0.132	-0.132	0.000	0.000	0.000	0.000
267	B	495	PHE	0	0.092	0.010	64.761	0.085	0.085	0.000	0.000	0.000	0.000
268	B	496	GLU	-1	-0.928	-0.951	66.076	4.576	4.576	0.000	0.000	0.000	0.000
269	B	497	ASN	0	-0.003	-0.016	60.840	0.040	0.040	0.000	0.000	0.000	0.000
270	B	498	ALA	0	-0.002	0.011	61.585	0.091	0.091	0.000	0.000	0.000	0.000
271	B	499	VAL	0	0.005	-0.015	61.616	0.083	0.083	0.000	0.000	0.000	0.000
272	B	500	ASP	-1	-0.928	-0.950	61.121	5.180	5.180	0.000	0.000	0.000	0.000
273	B	501	TYR	0	-0.009	-0.018	55.014	0.138	0.138	0.000	0.000	0.000	0.000
274	B	502	PHE	0	-0.041	-0.027	57.906	0.088	0.088	0.000	0.000	0.000	0.000
275	B	503	HIS	0	0.043	0.042	60.152	0.050	0.050	0.000	0.000	0.000	0.000
276	B	504	THR	0	-0.064	-0.029	56.576	0.084	0.084	0.000	0.000	0.000	0.000
277	B	505	ALA	0	0.047	0.014	54.958	0.121	0.121	0.000	0.000	0.000	0.000
278	B	506	LEU	0	-0.005	0.003	55.356	0.074	0.074	0.000	0.000	0.000	0.000
279	B	507	GLY	0	-0.025	-0.007	57.290	-0.002	-0.002	0.000	0.000	0.000	0.000
280	B	508	LEU	0	-0.056	-0.016	50.727	0.035	0.035	0.000	0.000	0.000	0.000
281	B	509	ARG	1	0.889	0.935	51.643	-5.910	-5.910	0.000	0.000	0.000	0.000
282	B	510	ARG	1	0.862	0.913	53.814	-5.500	-5.500	0.000	0.000	0.000	0.000
283	B	511	ASP	-1	-0.908	-0.951	55.155	5.536	5.536	0.000	0.000	0.000	0.000
284	B	512	ASP	-1	-0.793	-0.861	55.519	5.805	5.805	0.000	0.000	0.000	0.000
285	B	513	THR	0	0.044	0.006	56.561	-0.119	-0.119	0.000	0.000	0.000	0.000
286	B	514	PHE	0	0.001	0.003	57.067	-0.093	-0.093	0.000	0.000	0.000	0.000
287	B	515	SER	0	0.011	-0.031	56.902	-0.071	-0.071	0.000	0.000	0.000	0.000
288	B	516	VAL	0	-0.018	0.002	59.672	-0.091	-0.091	0.000	0.000	0.000	0.000
289	B	517	THR	0	-0.028	-0.023	61.997	-0.083	-0.083	0.000	0.000	0.000	0.000
290	B	518	MET	0	-0.025	0.010	61.182	-0.093	-0.093	0.000	0.000	0.000	0.000
291	B	519	LEU	0	0.003	0.010	63.784	-0.069	-0.069	0.000	0.000	0.000	0.000
292	B	520	GLY	0	0.018	0.004	65.421	-0.074	-0.074	0.000	0.000	0.000	0.000
293	B	521	HIS	0	0.014	-0.003	65.849	-0.118	-0.118	0.000	0.000	0.000	0.000
294	B	522	CYS	0	-0.074	-0.045	66.086	-0.035	-0.035	0.000	0.000	0.000	0.000
295	B	523	ILE	0	-0.016	0.003	68.956	-0.041	-0.041	0.000	0.000	0.000	0.000
296	B	524	GLU	-1	-0.907	-0.945	71.713	4.206	4.206	0.000	0.000	0.000	0.000
297	B	525	MET	0	-0.071	-0.034	71.139	-0.031	-0.031	0.000	0.000	0.000	0.000
298	B	526	TYR	0	-0.030	0.000	72.962	-0.029	-0.029	0.000	0.000	0.000	0.000
299	B	527	ILE	0	-0.006	-0.007	74.822	-0.068	-0.068	0.000	0.000	0.000	0.000
300	B	528	GLY	0	0.023	0.014	77.859	-0.017	-0.017	0.000	0.000	0.000	0.000
301	B	529	ASP	-1	-1.106	-1.040	76.869	4.018	4.018	0.000	0.000	0.000	0.000

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