FMO DATABASE

FMODB ID: 94V92

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	OptAll
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	-4318506.870056
FMO2-HF: Nuclear repulsion	4196787.87651
FMO2-HF: Total energy	-121718.993546
FMO2-MP2: Total energy	-122068.56187

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.
-30.1	-30.184	12.221	-6.406	-5.731	0.078

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 : -0.864 / q_NPA : -0.947

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	0.079	0.037	3.883	-7.902	-6.598	0.019	-0.597	-0.726	0.004
4	B	232	ASP	-1	-0.828	-0.914	6.425	30.517	30.517	0.000	0.000	0.000	0.000
5	B	233	VAL	0	-0.013	-0.008	8.517	-3.608	-3.608	0.000	0.000	0.000	0.000
6	B	234	VAL	0	0.026	0.026	7.526	-2.831	-2.831	0.000	0.000	0.000	0.000
7	B	235	VAL	0	0.033	0.020	10.348	-2.528	-2.528	0.000	0.000	0.000	0.000
8	B	236	SER	0	-0.082	-0.044	12.911	-2.364	-2.364	0.000	0.000	0.000	0.000
9	B	237	LEU	0	0.030	0.009	12.035	-1.678	-1.678	0.000	0.000	0.000	0.000
10	B	238	ALA	0	0.006	0.003	14.490	-1.305	-1.305	0.000	0.000	0.000	0.000
11	B	239	GLU	-1	-0.762	-0.866	16.185	15.148	15.148	0.000	0.000	0.000	0.000
12	B	240	ARG	1	0.778	0.881	17.663	-17.402	-17.402	0.000	0.000	0.000	0.000
13	B	241	HIS	0	-0.007	0.003	17.121	-1.187	-1.187	0.000	0.000	0.000	0.000
14	B	242	TYR	0	0.020	0.006	20.465	-0.599	-0.599	0.000	0.000	0.000	0.000
15	B	243	TYR	0	-0.071	-0.071	22.417	-0.832	-0.832	0.000	0.000	0.000	0.000
16	B	244	ASN	0	-0.037	-0.021	23.338	-0.745	-0.745	0.000	0.000	0.000	0.000
17	B	245	CYS	0	-0.061	-0.018	25.367	-0.481	-0.481	0.000	0.000	0.000	0.000
18	B	246	ASP	-1	-0.848	-0.894	22.377	13.018	13.018	0.000	0.000	0.000	0.000
19	B	247	PHE	0	0.034	-0.015	22.273	0.696	0.696	0.000	0.000	0.000	0.000
20	B	248	LYS	1	0.833	0.870	21.646	-10.607	-10.607	0.000	0.000	0.000	0.000
21	B	249	MET	0	-0.046	-0.011	15.783	0.602	0.602	0.000	0.000	0.000	0.000
22	B	250	CYS	0	0.020	0.014	17.325	1.179	1.179	0.000	0.000	0.000	0.000
23	B	251	TYR	0	-0.043	-0.029	17.072	0.983	0.983	0.000	0.000	0.000	0.000
24	B	252	LYS	1	0.919	0.973	16.156	-13.992	-13.992	0.000	0.000	0.000	0.000
25	B	253	LEU	0	-0.023	0.000	12.565	1.137	1.137	0.000	0.000	0.000	0.000
26	B	254	THR	0	-0.006	-0.035	12.239	1.505	1.505	0.000	0.000	0.000	0.000
27	B	255	SER	0	-0.030	-0.028	13.497	1.202	1.202	0.000	0.000	0.000	0.000
28	B	256	VAL	0	0.009	0.007	8.483	0.778	0.778	0.000	0.000	0.000	0.000
29	B	257	VAL	0	-0.025	-0.015	9.067	2.517	2.517	0.000	0.000	0.000	0.000
30	B	258	MET	0	-0.057	-0.024	9.729	1.847	1.847	0.000	0.000	0.000	0.000
31	B	259	GLU	-1	-0.953	-0.966	10.206	20.239	20.239	0.000	0.000	0.000	0.000
32	B	260	LYS	1	0.756	0.871	1.817	-102.886	-104.274	12.202	-5.809	-5.005	0.074
33	B	261	ASP	-1	-0.855	-0.951	8.042	28.523	28.523	0.000	0.000	0.000	0.000
34	B	262	PRO	0	0.005	-0.002	10.534	-1.374	-1.374	0.000	0.000	0.000	0.000
35	B	263	PHE	0	-0.036	-0.033	12.898	-1.811	-1.811	0.000	0.000	0.000	0.000
36	B	264	HIS	0	0.041	0.031	9.490	-3.043	-3.043	0.000	0.000	0.000	0.000
37	B	265	ALA	0	-0.008	-0.010	13.040	-1.305	-1.305	0.000	0.000	0.000	0.000
38	B	266	SER	0	-0.024	-0.013	14.212	-0.998	-0.998	0.000	0.000	0.000	0.000
39	B	267	CYS	0	0.019	0.013	13.223	-0.661	-0.661	0.000	0.000	0.000	0.000
40	B	268	LEU	0	0.014	0.009	15.313	-1.208	-1.208	0.000	0.000	0.000	0.000
41	B	269	PRO	0	-0.055	-0.027	17.734	-0.900	-0.900	0.000	0.000	0.000	0.000
42	B	270	VAL	0	0.046	0.032	17.661	-0.816	-0.816	0.000	0.000	0.000	0.000
43	B	271	HIS	0	0.019	0.017	17.333	-0.394	-0.394	0.000	0.000	0.000	0.000
44	B	272	ILE	0	-0.010	-0.014	19.322	-0.765	-0.765	0.000	0.000	0.000	0.000
45	B	273	GLY	0	0.054	0.032	22.684	-0.627	-0.627	0.000	0.000	0.000	0.000
46	B	274	THR	0	0.023	-0.020	20.638	-0.348	-0.348	0.000	0.000	0.000	0.000
47	B	275	LEU	0	-0.111	-0.042	21.512	-0.521	-0.521	0.000	0.000	0.000	0.000
48	B	276	VAL	0	-0.010	-0.017	24.494	-0.501	-0.501	0.000	0.000	0.000	0.000
49	B	277	GLU	-1	-0.834	-0.900	26.232	10.164	10.164	0.000	0.000	0.000	0.000
50	B	278	LEU	0	-0.049	-0.011	23.206	-0.262	-0.262	0.000	0.000	0.000	0.000
51	B	279	ASN	0	0.017	-0.007	27.381	-0.256	-0.256	0.000	0.000	0.000	0.000
52	B	280	LYS	1	0.856	0.941	23.247	-12.825	-12.825	0.000	0.000	0.000	0.000
53	B	281	ALA	0	0.012	-0.014	26.901	0.322	0.322	0.000	0.000	0.000	0.000
54	B	282	ASN	0	-0.029	-0.017	28.003	0.019	0.019	0.000	0.000	0.000	0.000
55	B	283	GLU	-1	-0.730	-0.827	21.851	13.527	13.527	0.000	0.000	0.000	0.000
56	B	284	LEU	0	0.049	0.034	24.355	0.349	0.349	0.000	0.000	0.000	0.000
57	B	285	PHE	0	-0.019	0.024	25.738	0.013	0.013	0.000	0.000	0.000	0.000
58	B	286	TYR	0	0.003	-0.009	24.792	-0.064	-0.064	0.000	0.000	0.000	0.000
59	B	287	LEU	0	0.019	0.015	19.494	0.052	0.052	0.000	0.000	0.000	0.000
60	B	288	SER	0	-0.030	-0.035	23.221	0.078	0.078	0.000	0.000	0.000	0.000
61	B	289	HIS	0	-0.020	-0.028	25.651	-0.316	-0.316	0.000	0.000	0.000	0.000
62	B	290	LYS	1	0.839	0.919	21.881	-13.198	-13.198	0.000	0.000	0.000	0.000
63	B	291	LEU	0	0.004	-0.007	19.280	0.188	0.188	0.000	0.000	0.000	0.000
64	B	292	VAL	0	-0.030	-0.019	23.097	-0.035	-0.035	0.000	0.000	0.000	0.000
65	B	293	ASP	-1	-0.869	-0.918	25.735	12.204	12.204	0.000	0.000	0.000	0.000
66	B	294	LEU	0	-0.018	-0.007	20.517	-0.133	-0.133	0.000	0.000	0.000	0.000
67	B	295	TYR	0	-0.012	0.008	15.940	0.323	0.323	0.000	0.000	0.000	0.000
68	B	296	PRO	0	0.036	0.038	22.832	-0.051	-0.051	0.000	0.000	0.000	0.000
69	B	297	SER	0	-0.057	-0.047	23.123	-0.324	-0.324	0.000	0.000	0.000	0.000
70	B	298	ASN	0	0.033	0.021	18.676	-0.264	-0.264	0.000	0.000	0.000	0.000
71	B	299	PRO	0	0.023	0.005	22.695	-0.351	-0.351	0.000	0.000	0.000	0.000
72	B	300	VAL	0	0.013	0.014	19.338	-0.470	-0.470	0.000	0.000	0.000	0.000
73	B	301	SER	0	0.015	0.004	22.624	0.047	0.047	0.000	0.000	0.000	0.000
74	B	302	TRP	0	-0.018	-0.014	24.325	-0.342	-0.342	0.000	0.000	0.000	0.000
75	B	303	PHE	0	0.013	0.004	23.316	-0.463	-0.463	0.000	0.000	0.000	0.000
76	B	304	ALA	0	0.033	0.033	23.685	-0.295	-0.295	0.000	0.000	0.000	0.000
77	B	305	VAL	0	-0.008	-0.009	25.744	-0.335	-0.335	0.000	0.000	0.000	0.000
78	B	306	GLY	0	-0.015	-0.017	29.052	-0.423	-0.423	0.000	0.000	0.000	0.000
79	B	307	CYS	0	-0.006	-0.010	27.556	-0.305	-0.305	0.000	0.000	0.000	0.000
80	B	308	TYR	0	-0.006	-0.001	28.939	-0.218	-0.218	0.000	0.000	0.000	0.000
81	B	309	TYR	0	-0.059	-0.052	30.427	-0.406	-0.406	0.000	0.000	0.000	0.000
82	B	310	LEU	0	-0.025	-0.012	32.112	-0.298	-0.298	0.000	0.000	0.000	0.000
83	B	311	MET	0	-0.061	0.005	29.555	-0.053	-0.053	0.000	0.000	0.000	0.000
84	B	312	VAL	0	-0.042	-0.013	33.205	-0.076	-0.076	0.000	0.000	0.000	0.000
85	B	313	GLY	0	0.032	0.044	35.961	-0.255	-0.255	0.000	0.000	0.000	0.000
86	B	314	HIS	0	-0.020	-0.019	38.440	0.085	0.085	0.000	0.000	0.000	0.000
87	B	315	LYS	1	0.864	0.930	38.334	-8.277	-8.277	0.000	0.000	0.000	0.000
88	B	316	ASN	0	0.011	-0.035	38.385	0.497	0.497	0.000	0.000	0.000	0.000
89	B	317	GLU	-1	-0.761	-0.863	38.818	8.040	8.040	0.000	0.000	0.000	0.000
90	B	318	HIS	0	-0.086	-0.067	36.576	0.141	0.141	0.000	0.000	0.000	0.000
91	B	319	ALA	0	0.042	0.035	34.381	0.224	0.224	0.000	0.000	0.000	0.000
92	B	320	ARG	1	0.822	0.890	34.447	-7.611	-7.611	0.000	0.000	0.000	0.000
93	B	321	ARG	1	0.898	0.977	36.286	-8.184	-8.184	0.000	0.000	0.000	0.000
94	B	322	TYR	0	-0.008	-0.014	31.651	0.012	0.012	0.000	0.000	0.000	0.000
95	B	323	LEU	0	0.041	0.029	29.879	0.327	0.327	0.000	0.000	0.000	0.000
96	B	324	SER	0	-0.014	-0.026	32.015	0.136	0.136	0.000	0.000	0.000	0.000
97	B	325	LYS	1	0.821	0.919	31.605	-9.888	-9.888	0.000	0.000	0.000	0.000
98	B	326	ALA	0	0.047	0.031	27.850	0.180	0.180	0.000	0.000	0.000	0.000
99	B	327	THR	0	0.058	0.032	28.997	0.071	0.071	0.000	0.000	0.000	0.000
100	B	328	THR	0	-0.119	-0.085	30.934	-0.084	-0.084	0.000	0.000	0.000	0.000
101	B	329	LEU	0	-0.047	-0.008	26.541	-0.253	-0.253	0.000	0.000	0.000	0.000
102	B	330	GLU	-1	-0.805	-0.880	23.554	13.640	13.640	0.000	0.000	0.000	0.000
103	B	331	LYS	1	0.893	0.943	27.791	-9.477	-9.477	0.000	0.000	0.000	0.000
104	B	332	THR	0	-0.032	-0.040	25.714	-0.380	-0.380	0.000	0.000	0.000	0.000
105	B	333	TYR	0	0.095	0.045	21.447	0.062	0.062	0.000	0.000	0.000	0.000
106	B	334	GLY	0	0.004	-0.016	25.985	-0.364	-0.364	0.000	0.000	0.000	0.000
107	B	335	PRO	0	0.037	0.010	22.991	-0.484	-0.484	0.000	0.000	0.000	0.000
108	B	336	ALA	0	-0.001	0.002	26.267	-0.318	-0.318	0.000	0.000	0.000	0.000
109	B	337	TRP	0	-0.033	-0.020	28.764	-0.668	-0.668	0.000	0.000	0.000	0.000
110	B	338	ILE	0	0.054	0.027	28.462	-0.361	-0.361	0.000	0.000	0.000	0.000
111	B	339	ALA	0	0.012	0.014	29.759	-0.290	-0.290	0.000	0.000	0.000	0.000
112	B	340	TYR	0	-0.034	-0.019	31.706	-0.345	-0.345	0.000	0.000	0.000	0.000
113	B	341	GLY	0	0.048	0.036	34.342	-0.316	-0.316	0.000	0.000	0.000	0.000
114	B	342	HIS	0	0.049	0.043	31.710	-0.521	-0.521	0.000	0.000	0.000	0.000
115	B	343	SER	0	-0.029	-0.028	35.877	-0.284	-0.284	0.000	0.000	0.000	0.000
116	B	344	PHE	0	-0.024	-0.006	37.647	-0.223	-0.223	0.000	0.000	0.000	0.000
117	B	345	ALA	0	0.052	0.021	38.997	-0.219	-0.219	0.000	0.000	0.000	0.000
118	B	346	VAL	0	-0.060	-0.029	38.720	-0.171	-0.171	0.000	0.000	0.000	0.000
119	B	347	GLU	-1	-0.843	-0.896	41.552	7.312	7.312	0.000	0.000	0.000	0.000
120	B	348	SER	0	-0.030	-0.012	44.213	-0.211	-0.211	0.000	0.000	0.000	0.000
121	B	349	GLU	-1	-0.827	-0.874	43.543	7.282	7.282	0.000	0.000	0.000	0.000
122	B	350	HIS	0	-0.009	-0.041	43.654	0.018	0.018	0.000	0.000	0.000	0.000
123	B	351	ASP	-1	-0.923	-0.952	43.175	7.083	7.083	0.000	0.000	0.000	0.000
124	B	352	GLN	0	-0.064	-0.044	41.553	0.178	0.178	0.000	0.000	0.000	0.000
125	B	353	ALA	0	0.007	0.015	39.031	0.267	0.267	0.000	0.000	0.000	0.000
126	B	354	MET	0	-0.004	0.012	38.310	0.368	0.368	0.000	0.000	0.000	0.000
127	B	355	ALA	0	-0.012	-0.007	38.793	0.207	0.207	0.000	0.000	0.000	0.000
128	B	356	ALA	0	-0.014	-0.004	35.326	0.221	0.221	0.000	0.000	0.000	0.000
129	B	357	TYR	0	0.015	-0.025	34.128	0.335	0.335	0.000	0.000	0.000	0.000
130	B	358	PHE	0	0.005	-0.001	34.171	0.321	0.321	0.000	0.000	0.000	0.000
131	B	359	THR	0	-0.039	-0.028	33.329	0.184	0.184	0.000	0.000	0.000	0.000
132	B	360	ALA	0	0.024	0.005	30.248	0.357	0.357	0.000	0.000	0.000	0.000
133	B	361	ALA	0	0.012	0.002	29.775	0.412	0.412	0.000	0.000	0.000	0.000
134	B	362	GLN	0	-0.056	-0.021	31.114	0.370	0.370	0.000	0.000	0.000	0.000
135	B	363	LEU	0	-0.030	0.000	27.376	0.215	0.215	0.000	0.000	0.000	0.000
136	B	364	MET	0	-0.010	0.011	24.345	0.437	0.437	0.000	0.000	0.000	0.000
137	B	365	LYS	1	0.833	0.911	26.603	-10.774	-10.774	0.000	0.000	0.000	0.000
138	B	366	GLY	0	0.013	0.012	25.978	0.484	0.484	0.000	0.000	0.000	0.000
139	B	367	CYS	0	-0.023	0.010	25.282	-0.103	-0.103	0.000	0.000	0.000	0.000
140	B	368	HIS	0	0.026	-0.005	26.907	-0.194	-0.194	0.000	0.000	0.000	0.000
141	B	369	LEU	0	0.025	0.009	26.628	-0.410	-0.410	0.000	0.000	0.000	0.000
142	B	370	PRO	0	-0.011	-0.018	29.317	-0.358	-0.358	0.000	0.000	0.000	0.000
143	B	371	MET	0	-0.022	0.001	32.057	-0.439	-0.439	0.000	0.000	0.000	0.000
144	B	372	LEU	0	0.033	0.032	32.967	-0.340	-0.340	0.000	0.000	0.000	0.000
145	B	373	TYR	0	0.032	0.015	31.722	-0.169	-0.169	0.000	0.000	0.000	0.000
146	B	374	ILE	0	0.012	0.014	36.839	-0.257	-0.257	0.000	0.000	0.000	0.000
147	B	375	GLY	0	-0.008	0.001	38.386	-0.269	-0.269	0.000	0.000	0.000	0.000
148	B	376	LEU	0	0.024	0.004	39.372	-0.253	-0.253	0.000	0.000	0.000	0.000
149	B	377	GLU	-1	-0.782	-0.888	40.658	7.488	7.488	0.000	0.000	0.000	0.000
150	B	378	TYR	0	-0.035	-0.024	41.509	-0.188	-0.188	0.000	0.000	0.000	0.000
151	B	379	GLY	0	-0.002	-0.010	44.032	-0.197	-0.197	0.000	0.000	0.000	0.000
152	B	380	LEU	0	-0.025	-0.003	43.695	-0.202	-0.202	0.000	0.000	0.000	0.000
153	B	381	THR	0	-0.030	-0.016	46.593	-0.177	-0.177	0.000	0.000	0.000	0.000
154	B	382	ASN	0	-0.027	-0.018	49.023	-0.187	-0.187	0.000	0.000	0.000	0.000
155	B	383	ASN	0	-0.029	0.003	47.342	-0.146	-0.146	0.000	0.000	0.000	0.000
156	B	384	SER	0	0.072	0.023	47.068	0.184	0.184	0.000	0.000	0.000	0.000
157	B	385	LYS	1	0.935	0.961	46.770	-6.562	-6.562	0.000	0.000	0.000	0.000
158	B	386	LEU	0	-0.068	-0.039	44.394	0.068	0.068	0.000	0.000	0.000	0.000
159	B	387	ALA	0	0.023	0.018	42.699	0.205	0.205	0.000	0.000	0.000	0.000
160	B	388	GLU	-1	-0.892	-0.936	41.696	7.723	7.723	0.000	0.000	0.000	0.000
161	B	389	ARG	1	0.955	0.993	41.355	-7.249	-7.249	0.000	0.000	0.000	0.000
162	B	390	PHE	0	0.005	-0.002	37.379	0.210	0.210	0.000	0.000	0.000	0.000
163	B	391	PHE	0	0.060	0.027	36.910	0.282	0.282	0.000	0.000	0.000	0.000
164	B	392	SER	0	-0.026	-0.025	36.931	0.289	0.289	0.000	0.000	0.000	0.000
165	B	393	GLN	0	-0.035	-0.029	35.518	-0.013	-0.013	0.000	0.000	0.000	0.000
166	B	394	ALA	0	0.003	0.015	32.887	0.336	0.336	0.000	0.000	0.000	0.000
167	B	395	LEU	0	0.014	0.001	32.210	0.297	0.297	0.000	0.000	0.000	0.000
168	B	396	SER	0	-0.096	-0.061	33.122	0.166	0.166	0.000	0.000	0.000	0.000
169	B	397	ILE	0	-0.070	-0.026	27.718	0.214	0.214	0.000	0.000	0.000	0.000
170	B	398	ALA	0	0.007	-0.001	28.144	0.426	0.426	0.000	0.000	0.000	0.000
171	B	399	PRO	0	-0.020	-0.007	29.344	-0.260	-0.260	0.000	0.000	0.000	0.000
172	B	400	GLU	-1	-0.839	-0.917	28.917	9.428	9.428	0.000	0.000	0.000	0.000
173	B	401	ASP	-1	-0.771	-0.869	30.019	10.316	10.316	0.000	0.000	0.000	0.000
174	B	402	PRO	0	0.037	-0.002	30.666	-0.371	-0.371	0.000	0.000	0.000	0.000
175	B	403	PHE	0	0.020	0.003	30.098	-0.400	-0.400	0.000	0.000	0.000	0.000
176	B	404	VAL	0	-0.008	-0.005	32.744	-0.284	-0.284	0.000	0.000	0.000	0.000
177	B	405	MET	0	-0.060	-0.012	34.006	-0.359	-0.359	0.000	0.000	0.000	0.000
178	B	406	HIS	0	-0.018	-0.029	37.212	-0.455	-0.455	0.000	0.000	0.000	0.000
179	B	407	GLU	-1	-0.833	-0.912	37.159	8.027	8.027	0.000	0.000	0.000	0.000
180	B	408	VAL	0	-0.021	0.002	39.419	-0.234	-0.234	0.000	0.000	0.000	0.000
181	B	409	GLY	0	0.014	0.005	41.570	-0.239	-0.239	0.000	0.000	0.000	0.000
182	B	410	VAL	0	-0.025	-0.012	42.158	-0.265	-0.265	0.000	0.000	0.000	0.000
183	B	411	VAL	0	0.010	0.007	43.499	-0.199	-0.199	0.000	0.000	0.000	0.000
184	B	412	ALA	0	0.014	0.015	45.646	-0.184	-0.184	0.000	0.000	0.000	0.000
185	B	413	PHE	0	-0.050	-0.044	47.330	-0.226	-0.226	0.000	0.000	0.000	0.000
186	B	414	GLN	0	0.002	-0.011	46.475	-0.171	-0.171	0.000	0.000	0.000	0.000
187	B	415	ASN	0	-0.050	-0.024	48.434	-0.135	-0.135	0.000	0.000	0.000	0.000
188	B	416	GLY	0	0.016	0.018	51.796	-0.134	-0.134	0.000	0.000	0.000	0.000
189	B	417	GLU	-1	-0.944	-0.964	50.068	6.341	6.341	0.000	0.000	0.000	0.000
190	B	418	TRP	0	0.039	0.002	50.553	0.010	0.010	0.000	0.000	0.000	0.000
191	B	419	LYS	1	0.894	0.945	50.538	-5.782	-5.782	0.000	0.000	0.000	0.000
192	B	420	THR	0	0.021	0.007	47.815	0.031	0.031	0.000	0.000	0.000	0.000
193	B	421	ALA	0	0.012	0.009	46.238	0.166	0.166	0.000	0.000	0.000	0.000
194	B	422	GLU	-1	-0.835	-0.912	45.433	6.495	6.495	0.000	0.000	0.000	0.000
195	B	423	LYS	1	0.854	0.928	41.478	-7.446	-7.446	0.000	0.000	0.000	0.000
196	B	424	TRP	0	0.028	0.011	39.042	0.191	0.191	0.000	0.000	0.000	0.000
197	B	425	PHE	0	0.042	0.016	40.511	0.195	0.195	0.000	0.000	0.000	0.000
198	B	426	LEU	0	-0.006	-0.003	40.932	0.144	0.144	0.000	0.000	0.000	0.000
199	B	427	ASP	-1	-0.858	-0.915	38.405	7.941	7.941	0.000	0.000	0.000	0.000
200	B	428	ALA	0	0.004	-0.007	36.404	0.232	0.232	0.000	0.000	0.000	0.000
201	B	429	LEU	0	0.003	0.004	36.156	0.207	0.207	0.000	0.000	0.000	0.000
202	B	430	GLU	-1	-0.831	-0.909	37.136	8.054	8.054	0.000	0.000	0.000	0.000
203	B	431	LYS	1	0.813	0.891	32.785	-9.097	-9.097	0.000	0.000	0.000	0.000
204	B	432	ILE	0	0.037	0.016	32.151	0.305	0.305	0.000	0.000	0.000	0.000
205	B	433	LYS	1	0.785	0.887	32.733	-7.915	-7.915	0.000	0.000	0.000	0.000
206	B	434	ALA	0	-0.057	-0.035	34.183	0.004	0.004	0.000	0.000	0.000	0.000
207	B	435	ILE	0	-0.033	-0.007	29.035	0.139	0.139	0.000	0.000	0.000	0.000
208	B	436	GLY	0	0.037	0.028	28.096	0.328	0.328	0.000	0.000	0.000	0.000
209	B	437	ASN	0	-0.038	-0.013	29.136	-0.077	-0.077	0.000	0.000	0.000	0.000
210	B	438	GLU	-1	-0.778	-0.878	25.373	12.041	12.041	0.000	0.000	0.000	0.000
211	B	439	VAL	0	-0.020	-0.015	28.997	0.049	0.049	0.000	0.000	0.000	0.000
212	B	440	THR	0	0.040	0.045	28.719	-0.106	-0.106	0.000	0.000	0.000	0.000
213	B	441	VAL	0	-0.022	-0.026	31.291	-0.144	-0.144	0.000	0.000	0.000	0.000
214	B	442	ASP	-1	-0.880	-0.945	29.735	9.972	9.972	0.000	0.000	0.000	0.000
215	B	443	LYS	1	0.791	0.878	31.067	-9.926	-9.926	0.000	0.000	0.000	0.000
216	B	444	TRP	0	-0.007	-0.001	34.376	-0.116	-0.116	0.000	0.000	0.000	0.000
217	B	445	GLU	-1	-0.809	-0.908	36.382	7.139	7.139	0.000	0.000	0.000	0.000
218	B	446	PRO	0	0.024	0.011	38.918	-0.107	-0.107	0.000	0.000	0.000	0.000
219	B	447	LEU	0	0.010	0.022	38.278	-0.190	-0.190	0.000	0.000	0.000	0.000
220	B	448	LEU	0	-0.002	0.000	41.057	-0.169	-0.169	0.000	0.000	0.000	0.000
221	B	449	ASN	0	0.112	0.041	43.780	-0.333	-0.333	0.000	0.000	0.000	0.000
222	B	450	ASN	0	-0.080	-0.033	42.475	-0.309	-0.309	0.000	0.000	0.000	0.000
223	B	451	LEU	0	0.017	0.010	42.935	-0.155	-0.155	0.000	0.000	0.000	0.000
224	B	452	GLY	0	0.060	0.037	46.757	-0.154	-0.154	0.000	0.000	0.000	0.000
225	B	453	HIS	0	-0.026	-0.016	48.354	-0.317	-0.317	0.000	0.000	0.000	0.000
226	B	454	VAL	0	-0.021	-0.003	47.497	-0.157	-0.157	0.000	0.000	0.000	0.000
227	B	455	CYS	0	-0.023	-0.014	50.656	-0.121	-0.121	0.000	0.000	0.000	0.000
228	B	456	ARG	1	0.842	0.927	52.559	-6.033	-6.033	0.000	0.000	0.000	0.000
229	B	457	LYS	1	0.845	0.934	53.524	-5.858	-5.858	0.000	0.000	0.000	0.000
230	B	458	LEU	0	-0.076	-0.035	51.981	-0.117	-0.117	0.000	0.000	0.000	0.000
231	B	459	LYS	1	0.922	0.958	55.956	-5.244	-5.244	0.000	0.000	0.000	0.000
232	B	460	LYS	1	0.838	0.928	51.167	-6.279	-6.279	0.000	0.000	0.000	0.000
233	B	461	TYR	0	-0.012	-0.029	55.583	0.112	0.112	0.000	0.000	0.000	0.000
234	B	462	ALA	0	0.018	0.010	56.641	0.033	0.033	0.000	0.000	0.000	0.000
235	B	463	GLU	-1	-0.714	-0.831	50.467	6.273	6.273	0.000	0.000	0.000	0.000
236	B	464	ALA	0	-0.047	-0.024	51.560	0.133	0.133	0.000	0.000	0.000	0.000
237	B	465	LEU	0	0.016	0.000	51.801	0.093	0.093	0.000	0.000	0.000	0.000
238	B	466	ASP	-1	-0.831	-0.888	49.451	6.158	6.158	0.000	0.000	0.000	0.000
239	B	467	TYR	0	-0.026	-0.037	45.482	0.143	0.143	0.000	0.000	0.000	0.000
240	B	468	HIS	0	0.039	0.017	46.660	0.168	0.168	0.000	0.000	0.000	0.000
241	B	469	ARG	1	0.834	0.905	48.487	-6.197	-6.197	0.000	0.000	0.000	0.000
242	B	470	GLN	0	-0.026	-0.024	44.001	0.087	0.087	0.000	0.000	0.000	0.000
243	B	471	ALA	0	0.010	0.007	43.714	0.144	0.144	0.000	0.000	0.000	0.000
244	B	472	LEU	0	-0.006	0.001	44.339	0.102	0.102	0.000	0.000	0.000	0.000
245	B	473	VAL	0	-0.063	-0.027	42.635	-0.020	-0.020	0.000	0.000	0.000	0.000
246	B	474	LEU	0	-0.046	-0.011	38.806	0.114	0.114	0.000	0.000	0.000	0.000
247	B	475	ILE	0	-0.021	-0.006	40.576	0.110	0.110	0.000	0.000	0.000	0.000
248	B	476	PRO	0	0.027	0.019	43.607	-0.162	-0.162	0.000	0.000	0.000	0.000
249	B	477	GLN	0	0.035	0.022	43.086	-0.215	-0.215	0.000	0.000	0.000	0.000
250	B	478	ASN	0	0.021	0.012	45.410	-0.182	-0.182	0.000	0.000	0.000	0.000
251	B	479	ALA	0	0.032	0.010	47.816	-0.097	-0.097	0.000	0.000	0.000	0.000
252	B	480	SER	0	-0.080	-0.048	48.338	-0.118	-0.118	0.000	0.000	0.000	0.000
253	B	481	THR	0	0.067	0.023	47.120	-0.122	-0.122	0.000	0.000	0.000	0.000
254	B	482	TYR	0	-0.004	-0.005	50.426	-0.133	-0.133	0.000	0.000	0.000	0.000
255	B	483	SER	0	0.004	-0.005	53.540	-0.107	-0.107	0.000	0.000	0.000	0.000
256	B	484	ALA	0	-0.054	-0.027	51.992	-0.106	-0.106	0.000	0.000	0.000	0.000
257	B	485	ILE	0	0.023	0.007	51.618	-0.058	-0.058	0.000	0.000	0.000	0.000
258	B	486	GLY	0	0.064	0.023	55.325	-0.101	-0.101	0.000	0.000	0.000	0.000
259	B	487	TYR	0	-0.009	-0.005	56.812	-0.064	-0.064	0.000	0.000	0.000	0.000
260	B	488	ILE	0	-0.024	0.003	53.916	-0.086	-0.086	0.000	0.000	0.000	0.000
261	B	489	HIS	0	0.060	0.032	57.853	-0.166	-0.166	0.000	0.000	0.000	0.000
262	B	490	SER	0	-0.036	-0.027	61.175	-0.094	-0.094	0.000	0.000	0.000	0.000
263	B	491	LEU	0	-0.065	-0.031	59.431	-0.077	-0.077	0.000	0.000	0.000	0.000
264	B	492	MET	0	-0.089	-0.042	60.441	-0.007	-0.007	0.000	0.000	0.000	0.000
265	B	493	GLY	0	0.026	0.029	63.833	-0.058	-0.058	0.000	0.000	0.000	0.000
266	B	494	ASN	0	-0.036	-0.009	62.288	-0.133	-0.133	0.000	0.000	0.000	0.000
267	B	495	PHE	0	0.055	-0.011	64.954	0.074	0.074	0.000	0.000	0.000	0.000
268	B	496	GLU	-1	-0.909	-0.944	66.208	4.616	4.616	0.000	0.000	0.000	0.000
269	B	497	ASN	0	-0.003	-0.011	60.211	0.045	0.045	0.000	0.000	0.000	0.000
270	B	498	ALA	0	-0.021	-0.018	61.460	0.097	0.097	0.000	0.000	0.000	0.000
271	B	499	VAL	0	0.001	0.001	61.701	0.079	0.079	0.000	0.000	0.000	0.000
272	B	500	ASP	-1	-0.924	-0.945	60.895	5.250	5.250	0.000	0.000	0.000	0.000
273	B	501	TYR	0	0.007	0.006	54.710	0.144	0.144	0.000	0.000	0.000	0.000
274	B	502	PHE	0	-0.012	-0.017	57.929	0.102	0.102	0.000	0.000	0.000	0.000
275	B	503	HIS	0	0.011	0.007	59.820	0.087	0.087	0.000	0.000	0.000	0.000
276	B	504	THR	0	-0.015	-0.023	56.471	0.083	0.083	0.000	0.000	0.000	0.000
277	B	505	ALA	0	-0.009	0.005	55.056	0.108	0.108	0.000	0.000	0.000	0.000
278	B	506	LEU	0	0.004	0.007	55.659	0.077	0.077	0.000	0.000	0.000	0.000
279	B	507	GLY	0	-0.012	0.002	57.582	-0.005	-0.005	0.000	0.000	0.000	0.000
280	B	508	LEU	0	-0.066	-0.025	51.244	0.038	0.038	0.000	0.000	0.000	0.000
281	B	509	ARG	1	0.850	0.908	52.023	-5.936	-5.936	0.000	0.000	0.000	0.000
282	B	510	ARG	1	0.844	0.912	54.420	-5.602	-5.602	0.000	0.000	0.000	0.000
283	B	511	ASP	-1	-0.904	-0.943	55.560	5.617	5.617	0.000	0.000	0.000	0.000
284	B	512	ASP	-1	-0.744	-0.850	55.627	5.872	5.872	0.000	0.000	0.000	0.000
285	B	513	THR	0	0.046	0.014	57.296	-0.108	-0.108	0.000	0.000	0.000	0.000
286	B	514	PHE	0	-0.051	0.002	56.940	-0.085	-0.085	0.000	0.000	0.000	0.000
287	B	515	SER	0	0.024	-0.022	57.244	-0.082	-0.082	0.000	0.000	0.000	0.000
288	B	516	VAL	0	-0.005	0.003	60.019	-0.094	-0.094	0.000	0.000	0.000	0.000
289	B	517	THR	0	-0.022	-0.026	62.223	-0.085	-0.085	0.000	0.000	0.000	0.000
290	B	518	MET	0	-0.025	0.000	61.024	-0.094	-0.094	0.000	0.000	0.000	0.000
291	B	519	LEU	0	0.018	0.017	63.875	-0.072	-0.072	0.000	0.000	0.000	0.000
292	B	520	GLY	0	0.016	0.007	65.569	-0.081	-0.081	0.000	0.000	0.000	0.000
293	B	521	HIS	0	0.002	-0.009	65.684	-0.121	-0.121	0.000	0.000	0.000	0.000
294	B	522	CYS	0	-0.068	-0.038	66.046	-0.038	-0.038	0.000	0.000	0.000	0.000
295	B	523	ILE	0	-0.029	-0.009	68.869	-0.052	-0.052	0.000	0.000	0.000	0.000
296	B	524	GLU	-1	-0.907	-0.960	71.529	4.248	4.248	0.000	0.000	0.000	0.000
297	B	525	MET	0	-0.083	-0.045	71.001	-0.034	-0.034	0.000	0.000	0.000	0.000
298	B	526	TYR	0	-0.008	0.015	72.948	-0.032	-0.032	0.000	0.000	0.000	0.000
299	B	527	ILE	0	-0.023	-0.001	74.751	-0.071	-0.071	0.000	0.000	0.000	0.000
300	B	528	GLY	0	-0.009	-0.012	77.878	-0.033	-0.033	0.000	0.000	0.000	0.000
301	B	529	ASP	-1	-1.077	-1.022	76.686	4.056	4.056	0.000	0.000	0.000	0.000

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