FMO DATABASE

FMODB ID: ZYRLN

Calculation Name: 3V6P-A-Xray318

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3V6P

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	375
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4792943.50147
FMO2-HF: Nuclear repulsion	4657918.945577
FMO2-HF: Total energy	-135024.555893
FMO2-MP2: Total energy	-135419.943528

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:302:ACE )

Summations of interaction energy for fragment #1(A:302:ACE )

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.
-2.447	-0.298	0.234	-0.956	-1.429	0

Interaction energy analysis for fragmet #1(A:302:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.008 / q_NPA : -0.017

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	304	LYS	1	0.971	1.005	3.810	1.127	2.008	-0.006	-0.379	-0.496	-0.001
4	A	305	GLN	0	0.016	-0.001	3.111	-0.334	0.014	0.034	-0.119	-0.264	0.001
5	A	306	ALA	0	-0.022	-0.005	2.791	0.135	0.571	0.184	-0.269	-0.351	0.000
6	A	307	LEU	0	0.076	0.029	4.355	0.064	0.149	0.001	-0.025	-0.062	0.000
7	A	308	GLU	-1	-0.873	-0.946	7.752	0.255	0.255	0.000	0.000	0.000	0.000
8	A	309	THR	0	-0.045	-0.027	6.632	0.097	0.097	0.000	0.000	0.000	0.000
9	A	310	VAL	0	0.065	0.039	8.703	-0.006	-0.006	0.000	0.000	0.000	0.000
10	A	311	GLN	0	-0.021	0.000	10.595	0.008	0.008	0.000	0.000	0.000	0.000
11	A	312	ARG	1	0.907	0.946	9.502	-0.392	-0.392	0.000	0.000	0.000	0.000
12	A	313	LEU	0	-0.008	-0.022	10.980	0.007	0.007	0.000	0.000	0.000	0.000
13	A	314	LEU	0	-0.002	0.021	13.929	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	315	PRO	0	0.020	0.008	15.451	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	316	VAL	0	0.038	0.018	16.786	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	317	LEU	0	0.007	0.008	14.236	0.002	0.002	0.000	0.000	0.000	0.000
17	A	318	CYS	0	-0.061	-0.024	18.251	-0.013	-0.013	0.000	0.000	0.000	0.000
18	A	319	GLN	0	-0.010	-0.005	20.706	0.002	0.002	0.000	0.000	0.000	0.000
19	A	320	ALA	0	-0.054	-0.022	21.655	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	321	HIS	0	-0.014	-0.023	20.597	0.005	0.005	0.000	0.000	0.000	0.000
21	A	322	GLY	0	0.020	0.028	22.832	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	323	LEU	0	-0.032	-0.011	16.862	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	324	THR	0	0.056	0.014	20.233	-0.009	-0.009	0.000	0.000	0.000	0.000
24	A	325	PRO	0	0.048	-0.008	17.269	0.004	0.004	0.000	0.000	0.000	0.000
25	A	326	GLN	0	0.002	0.001	16.154	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	327	GLN	0	0.039	0.037	16.438	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	328	VAL	0	0.018	0.007	12.625	0.008	0.008	0.000	0.000	0.000	0.000
28	A	329	VAL	0	-0.018	-0.020	12.046	0.006	0.006	0.000	0.000	0.000	0.000
29	A	330	ALA	0	-0.003	0.002	11.821	-0.049	-0.049	0.000	0.000	0.000	0.000
30	A	331	ILE	0	-0.022	-0.003	10.156	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	332	ALA	0	-0.059	-0.040	7.723	0.060	0.060	0.000	0.000	0.000	0.000
32	A	333	SER	0	-0.093	-0.035	7.034	-0.212	-0.212	0.000	0.000	0.000	0.000
33	A	334	HIS	0	0.028	0.023	7.746	-0.026	-0.026	0.000	0.000	0.000	0.000
34	A	335	ASP	-1	-0.915	-0.950	5.662	-0.735	-0.735	0.000	0.000	0.000	0.000
35	A	336	GLY	0	-0.086	-0.041	3.581	0.376	0.485	0.014	-0.053	-0.070	0.000
36	A	337	GLY	0	0.072	0.036	4.276	0.003	0.021	0.000	-0.019	0.001	0.000
37	A	338	LYS	1	0.832	0.908	3.569	-1.869	-1.698	0.007	-0.072	-0.106	0.000
38	A	339	GLN	0	0.022	0.001	4.734	-0.405	-0.304	0.000	-0.020	-0.081	0.000
39	A	340	ALA	0	0.025	0.033	7.255	-0.247	-0.247	0.000	0.000	0.000	0.000
40	A	341	LEU	0	0.054	0.023	8.395	-0.112	-0.112	0.000	0.000	0.000	0.000
41	A	342	GLU	-1	-0.881	-0.955	8.994	0.945	0.945	0.000	0.000	0.000	0.000
42	A	343	THR	0	-0.081	-0.049	11.247	-0.081	-0.081	0.000	0.000	0.000	0.000
43	A	344	VAL	0	0.051	0.025	12.981	-0.055	-0.055	0.000	0.000	0.000	0.000
44	A	345	GLN	0	-0.013	-0.001	14.225	-0.068	-0.068	0.000	0.000	0.000	0.000
45	A	346	ARG	1	0.943	0.963	15.289	-0.342	-0.342	0.000	0.000	0.000	0.000
46	A	347	LEU	0	-0.033	-0.018	17.250	-0.018	-0.018	0.000	0.000	0.000	0.000
47	A	348	LEU	0	-0.010	0.021	18.555	-0.021	-0.021	0.000	0.000	0.000	0.000
48	A	349	PRO	0	0.025	0.005	20.226	-0.017	-0.017	0.000	0.000	0.000	0.000
49	A	350	VAL	0	0.024	0.015	22.405	-0.013	-0.013	0.000	0.000	0.000	0.000
50	A	351	LEU	0	-0.003	-0.003	20.237	-0.010	-0.010	0.000	0.000	0.000	0.000
51	A	352	CYS	0	-0.084	-0.026	24.288	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	353	GLN	0	-0.030	-0.020	26.152	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	354	ALA	0	-0.043	-0.018	27.458	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	355	HIS	0	-0.017	-0.025	26.024	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	356	GLY	0	0.012	0.024	29.375	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	357	LEU	0	-0.041	-0.014	23.352	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	358	THR	0	0.064	0.019	25.756	0.005	0.005	0.000	0.000	0.000	0.000
58	A	359	PRO	0	0.091	0.019	21.919	0.008	0.008	0.000	0.000	0.000	0.000
59	A	360	GLU	-1	-0.880	-0.943	21.057	0.043	0.043	0.000	0.000	0.000	0.000
60	A	361	GLN	0	0.008	0.013	21.888	0.003	0.003	0.000	0.000	0.000	0.000
61	A	362	VAL	0	0.025	0.011	17.941	0.006	0.006	0.000	0.000	0.000	0.000
62	A	363	VAL	0	0.023	0.006	17.101	0.014	0.014	0.000	0.000	0.000	0.000
63	A	364	ALA	0	-0.009	0.011	17.075	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	365	ILE	0	-0.050	-0.024	17.345	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	366	ALA	0	-0.043	-0.028	13.328	0.010	0.010	0.000	0.000	0.000	0.000
66	A	367	SER	0	-0.072	-0.044	12.909	0.008	0.008	0.000	0.000	0.000	0.000
67	A	368	HIS	0	0.024	0.022	13.963	-0.051	-0.051	0.000	0.000	0.000	0.000
68	A	369	ASP	-1	-0.814	-0.904	10.455	-0.102	-0.102	0.000	0.000	0.000	0.000
69	A	370	GLY	0	-0.053	-0.032	10.466	0.021	0.021	0.000	0.000	0.000	0.000
70	A	371	GLY	0	0.048	0.030	11.613	0.022	0.022	0.000	0.000	0.000	0.000
71	A	372	LYS	1	0.886	0.941	10.143	-0.592	-0.592	0.000	0.000	0.000	0.000
72	A	373	GLN	0	0.023	0.003	11.276	0.047	0.047	0.000	0.000	0.000	0.000
73	A	374	ALA	0	0.012	0.053	14.711	-0.035	-0.035	0.000	0.000	0.000	0.000
74	A	375	LEU	0	0.058	0.031	14.786	-0.017	-0.017	0.000	0.000	0.000	0.000
75	A	376	GLU	-1	-0.924	-0.971	14.599	0.367	0.367	0.000	0.000	0.000	0.000
76	A	377	THR	0	-0.052	-0.079	18.268	-0.018	-0.018	0.000	0.000	0.000	0.000
77	A	378	VAL	0	0.042	0.033	20.447	-0.017	-0.017	0.000	0.000	0.000	0.000
78	A	379	GLN	0	-0.018	-0.004	20.740	-0.016	-0.016	0.000	0.000	0.000	0.000
79	A	380	ALA	0	-0.053	-0.026	22.663	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	381	LEU	0	0.005	-0.009	24.577	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	382	LEU	0	0.003	0.017	25.932	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	383	PRO	0	0.008	0.004	27.333	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	384	VAL	0	0.016	-0.006	29.550	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	385	LEU	0	0.017	0.011	27.795	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	386	CYS	0	-0.075	-0.050	31.470	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	387	GLN	0	-0.072	-0.027	33.314	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	388	ALA	0	-0.022	-0.005	34.916	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	389	HIS	0	-0.039	-0.031	34.346	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	390	GLY	0	0.013	0.017	36.767	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	391	LEU	0	-0.054	-0.013	31.161	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	392	THR	0	0.083	0.041	33.050	0.003	0.003	0.000	0.000	0.000	0.000
92	A	393	PRO	0	0.088	0.012	28.906	0.001	0.001	0.000	0.000	0.000	0.000
93	A	394	GLU	-1	-0.985	-0.979	28.289	0.030	0.030	0.000	0.000	0.000	0.000
94	A	395	GLN	0	0.095	0.047	28.620	0.002	0.002	0.000	0.000	0.000	0.000
95	A	396	VAL	0	-0.007	-0.004	25.462	0.000	0.000	0.000	0.000	0.000	0.000
96	A	397	VAL	0	0.005	-0.001	23.658	0.006	0.006	0.000	0.000	0.000	0.000
97	A	398	ALA	0	0.012	0.038	23.930	0.000	0.000	0.000	0.000	0.000	0.000
98	A	399	ILE	0	-0.040	-0.015	24.715	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	400	ALA	0	-0.024	-0.013	20.672	0.001	0.001	0.000	0.000	0.000	0.000
100	A	401	SER	0	-0.069	-0.064	19.989	0.003	0.003	0.000	0.000	0.000	0.000
101	A	402	ASN	0	-0.016	-0.009	20.676	-0.019	-0.019	0.000	0.000	0.000	0.000
102	A	403	GLY	0	0.070	0.050	16.877	-0.014	-0.014	0.000	0.000	0.000	0.000
103	A	404	GLY	0	-0.046	-0.042	16.528	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	405	GLY	0	0.069	0.037	17.724	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	406	LYS	1	0.900	0.953	16.975	-0.154	-0.154	0.000	0.000	0.000	0.000
106	A	407	GLN	0	0.023	0.016	16.724	0.006	0.006	0.000	0.000	0.000	0.000
107	A	408	ALA	0	-0.007	0.036	21.442	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	409	LEU	0	0.036	0.016	21.712	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	410	GLU	-1	-0.822	-0.919	22.348	0.110	0.110	0.000	0.000	0.000	0.000
110	A	411	THR	0	-0.100	-0.093	25.033	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	412	VAL	0	0.031	0.021	27.339	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	413	GLN	0	0.005	0.005	28.199	0.000	0.000	0.000	0.000	0.000	0.000
113	A	414	ARG	1	0.881	0.941	28.010	-0.048	-0.048	0.000	0.000	0.000	0.000
114	A	415	LEU	0	-0.001	-0.027	30.665	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	416	LEU	0	0.003	0.044	32.846	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	417	PRO	0	0.028	0.008	34.558	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	418	VAL	0	0.004	-0.009	36.095	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	419	LEU	0	-0.024	-0.020	34.131	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	420	CYS	0	-0.051	-0.012	37.732	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	421	GLN	0	-0.018	0.007	40.262	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	422	ALA	0	-0.058	-0.033	41.210	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	423	HIS	0	-0.010	-0.018	40.060	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	424	GLY	0	0.013	0.027	43.266	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	425	LEU	0	-0.054	-0.014	37.575	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	426	THR	0	0.043	0.024	39.108	0.002	0.002	0.000	0.000	0.000	0.000
126	A	427	PRO	0	0.111	0.035	36.420	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	428	GLN	0	0.035	-0.002	35.173	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	429	GLN	0	-0.004	0.002	35.574	0.000	0.000	0.000	0.000	0.000	0.000
129	A	430	VAL	0	0.014	0.006	32.250	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	431	VAL	0	0.021	0.006	30.779	0.001	0.001	0.000	0.000	0.000	0.000
131	A	432	ALA	0	-0.006	0.024	30.759	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	433	ILE	0	-0.033	-0.014	31.255	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	434	ALA	0	-0.029	-0.018	27.520	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	435	SER	0	-0.037	-0.037	26.585	0.003	0.003	0.000	0.000	0.000	0.000
135	A	436	ASN	0	0.013	0.006	26.393	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	437	GLY	0	0.040	0.018	23.150	0.004	0.004	0.000	0.000	0.000	0.000
137	A	438	GLY	0	-0.029	-0.015	23.494	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	439	GLY	0	0.071	0.044	24.773	0.001	0.001	0.000	0.000	0.000	0.000
139	A	440	LYS	1	0.955	0.975	23.199	-0.040	-0.040	0.000	0.000	0.000	0.000
140	A	441	GLN	0	0.002	-0.015	23.487	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	442	ALA	0	-0.013	0.019	27.293	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	443	LEU	0	0.032	0.019	28.342	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	444	GLU	-1	-0.862	-0.939	27.841	0.028	0.028	0.000	0.000	0.000	0.000
144	A	445	THR	0	-0.074	-0.044	30.978	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	446	VAL	0	0.027	0.025	33.410	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	447	GLN	0	0.016	0.009	34.440	0.000	0.000	0.000	0.000	0.000	0.000
147	A	448	ARG	1	0.882	0.940	34.657	0.001	0.001	0.000	0.000	0.000	0.000
148	A	449	LEU	0	-0.037	-0.045	36.501	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	450	LEU	0	0.007	0.030	38.872	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	451	PRO	0	0.013	-0.002	40.438	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	452	VAL	0	-0.005	-0.003	41.575	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	453	LEU	0	-0.005	-0.018	40.177	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	454	CYS	0	-0.047	-0.014	44.022	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	455	GLN	0	-0.036	-0.004	46.698	0.001	0.001	0.000	0.000	0.000	0.000
155	A	456	ALA	0	-0.052	-0.012	47.008	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	457	HIS	0	-0.003	-0.027	45.509	0.000	0.000	0.000	0.000	0.000	0.000
157	A	458	GLY	0	0.009	0.025	49.192	0.000	0.000	0.000	0.000	0.000	0.000
158	A	459	LEU	0	-0.065	-0.021	43.557	0.000	0.000	0.000	0.000	0.000	0.000
159	A	460	THR	0	0.056	0.016	46.481	0.001	0.001	0.000	0.000	0.000	0.000
160	A	461	PRO	0	0.090	0.033	42.679	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	462	GLN	0	0.043	0.012	41.649	0.000	0.000	0.000	0.000	0.000	0.000
162	A	463	GLN	0	0.036	0.033	42.089	0.000	0.000	0.000	0.000	0.000	0.000
163	A	464	VAL	0	0.025	0.010	38.528	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	465	VAL	0	-0.002	-0.010	37.312	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	466	ALA	0	0.000	0.027	37.080	0.000	0.000	0.000	0.000	0.000	0.000
166	A	467	ILE	0	-0.047	-0.015	36.954	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	468	ALA	0	-0.068	-0.048	33.697	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	469	SER	0	-0.031	-0.030	32.632	0.001	0.001	0.000	0.000	0.000	0.000
169	A	470	ASN	0	0.019	0.008	32.168	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	471	GLY	0	0.010	0.007	28.739	0.001	0.001	0.000	0.000	0.000	0.000
171	A	472	GLY	0	0.000	-0.023	28.435	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	473	GLY	0	0.093	0.048	29.562	0.000	0.000	0.000	0.000	0.000	0.000
173	A	474	LYS	1	0.904	0.946	27.801	0.019	0.019	0.000	0.000	0.000	0.000
174	A	475	GLN	0	0.006	0.026	27.655	0.000	0.000	0.000	0.000	0.000	0.000
175	A	476	ALA	0	0.053	0.044	32.456	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	477	LEU	0	0.053	0.026	34.490	0.000	0.000	0.000	0.000	0.000	0.000
177	A	478	GLU	-1	-0.886	-0.956	32.860	-0.014	-0.014	0.000	0.000	0.000	0.000
178	A	479	THR	0	-0.084	-0.054	35.841	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	480	VAL	0	0.035	0.025	38.315	0.000	0.000	0.000	0.000	0.000	0.000
180	A	481	GLN	0	-0.002	0.001	39.121	0.002	0.002	0.000	0.000	0.000	0.000
181	A	482	ARG	1	0.903	0.956	37.140	0.022	0.022	0.000	0.000	0.000	0.000
182	A	483	LEU	0	-0.018	-0.027	41.155	0.000	0.000	0.000	0.000	0.000	0.000
183	A	484	LEU	0	0.015	0.042	43.969	0.000	0.000	0.000	0.000	0.000	0.000
184	A	485	PRO	0	0.022	-0.003	46.028	0.000	0.000	0.000	0.000	0.000	0.000
185	A	486	VAL	0	0.012	0.008	46.697	0.000	0.000	0.000	0.000	0.000	0.000
186	A	487	LEU	0	0.015	-0.009	44.631	0.000	0.000	0.000	0.000	0.000	0.000
187	A	488	CYS	0	-0.043	-0.003	48.939	0.000	0.000	0.000	0.000	0.000	0.000
188	A	489	GLN	0	-0.038	-0.021	51.846	0.001	0.001	0.000	0.000	0.000	0.000
189	A	490	ALA	0	-0.037	-0.009	51.572	0.000	0.000	0.000	0.000	0.000	0.000
190	A	491	HIS	0	-0.039	-0.033	49.267	0.000	0.000	0.000	0.000	0.000	0.000
191	A	492	GLY	0	0.025	0.040	52.928	0.000	0.000	0.000	0.000	0.000	0.000
192	A	493	LEU	0	-0.039	-0.021	48.412	0.000	0.000	0.000	0.000	0.000	0.000
193	A	494	THR	0	0.025	0.004	52.074	0.001	0.001	0.000	0.000	0.000	0.000
194	A	495	PRO	0	0.092	0.013	48.677	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	496	GLN	0	0.004	0.009	47.660	0.000	0.000	0.000	0.000	0.000	0.000
196	A	497	GLN	0	0.056	0.032	47.826	0.000	0.000	0.000	0.000	0.000	0.000
197	A	498	VAL	0	-0.008	0.003	43.992	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	499	VAL	0	0.002	-0.010	43.408	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	500	ALA	0	0.017	0.005	42.974	0.000	0.000	0.000	0.000	0.000	0.000
200	A	501	ILE	0	-0.029	-0.014	41.959	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	502	ALA	0	-0.048	-0.034	39.506	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	503	SER	0	-0.051	-0.002	38.377	0.000	0.000	0.000	0.000	0.000	0.000
203	A	504	ASN	0	0.034	0.006	37.680	0.001	0.001	0.000	0.000	0.000	0.000
204	A	505	SER	0	0.001	-0.016	32.329	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	506	GLY	0	-0.044	0.004	33.696	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	507	GLY	0	0.110	0.058	34.613	0.000	0.000	0.000	0.000	0.000	0.000
207	A	508	LYS	1	0.856	0.931	33.122	0.034	0.034	0.000	0.000	0.000	0.000
208	A	509	GLN	0	0.037	0.002	32.941	0.000	0.000	0.000	0.000	0.000	0.000
209	A	510	ALA	0	0.034	0.042	37.066	0.000	0.000	0.000	0.000	0.000	0.000
210	A	511	LEU	0	0.040	0.012	39.780	0.001	0.001	0.000	0.000	0.000	0.000
211	A	512	GLU	-1	-0.871	-0.938	37.139	-0.031	-0.031	0.000	0.000	0.000	0.000
212	A	513	THR	0	-0.088	-0.057	40.080	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	514	VAL	0	0.037	0.013	42.444	0.000	0.000	0.000	0.000	0.000	0.000
214	A	515	GLN	0	-0.005	0.003	43.488	0.000	0.000	0.000	0.000	0.000	0.000
215	A	516	ARG	1	0.894	0.952	42.505	0.031	0.031	0.000	0.000	0.000	0.000
216	A	517	LEU	0	-0.032	-0.027	45.207	0.000	0.000	0.000	0.000	0.000	0.000
217	A	518	LEU	0	0.028	0.023	48.229	0.001	0.001	0.000	0.000	0.000	0.000
218	A	519	PRO	0	0.034	0.013	49.996	0.001	0.001	0.000	0.000	0.000	0.000
219	A	520	VAL	0	-0.018	-0.011	50.243	0.000	0.000	0.000	0.000	0.000	0.000
220	A	521	LEU	0	-0.014	-0.009	49.169	0.000	0.000	0.000	0.000	0.000	0.000
221	A	522	CYS	0	-0.049	-0.024	53.452	0.001	0.001	0.000	0.000	0.000	0.000
222	A	523	GLN	0	-0.029	-0.010	56.120	0.000	0.000	0.000	0.000	0.000	0.000
223	A	524	ALA	0	-0.038	-0.001	55.875	0.000	0.000	0.000	0.000	0.000	0.000
224	A	525	HIS	0	-0.015	-0.028	54.071	0.001	0.001	0.000	0.000	0.000	0.000
225	A	526	GLY	0	0.007	0.018	58.097	0.001	0.001	0.000	0.000	0.000	0.000
226	A	527	LEU	0	-0.003	0.016	53.610	0.001	0.001	0.000	0.000	0.000	0.000
227	A	528	THR	0	0.035	0.006	56.971	0.000	0.000	0.000	0.000	0.000	0.000
228	A	529	PRO	0	0.103	0.023	53.217	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	530	GLN	0	-0.030	-0.005	52.465	0.000	0.000	0.000	0.000	0.000	0.000
230	A	531	GLN	0	0.068	0.036	52.911	0.000	0.000	0.000	0.000	0.000	0.000
231	A	532	VAL	0	0.008	0.015	48.862	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	533	VAL	0	-0.011	-0.024	48.043	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	534	ALA	0	-0.002	0.036	47.969	0.000	0.000	0.000	0.000	0.000	0.000
234	A	535	ILE	0	-0.002	0.014	46.587	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	536	ALA	0	-0.054	-0.037	44.196	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	537	SER	0	-0.062	-0.063	43.288	0.000	0.000	0.000	0.000	0.000	0.000
237	A	538	ASN	0	0.050	0.048	43.471	0.001	0.001	0.000	0.000	0.000	0.000
238	A	539	GLY	0	0.067	0.022	39.279	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	540	GLY	0	-0.041	-0.026	38.393	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	541	GLY	0	0.058	0.044	39.306	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	542	LYS	1	0.860	0.910	36.699	0.036	0.036	0.000	0.000	0.000	0.000
242	A	543	GLN	0	0.003	-0.006	36.378	0.001	0.001	0.000	0.000	0.000	0.000
243	A	544	ALA	0	0.045	0.031	41.033	0.000	0.000	0.000	0.000	0.000	0.000
244	A	545	LEU	0	0.068	0.024	44.261	0.000	0.000	0.000	0.000	0.000	0.000
245	A	546	GLU	-1	-0.904	-0.946	40.435	-0.036	-0.036	0.000	0.000	0.000	0.000
246	A	547	THR	0	-0.096	-0.065	43.578	0.000	0.000	0.000	0.000	0.000	0.000
247	A	548	VAL	0	0.088	0.043	46.192	0.000	0.000	0.000	0.000	0.000	0.000
248	A	549	GLN	0	-0.020	-0.004	47.412	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	550	ARG	1	0.901	0.958	45.484	0.031	0.031	0.000	0.000	0.000	0.000
250	A	551	LEU	0	-0.014	-0.019	48.454	0.000	0.000	0.000	0.000	0.000	0.000
251	A	552	LEU	0	0.004	0.022	51.479	0.001	0.001	0.000	0.000	0.000	0.000
252	A	553	PRO	0	0.004	0.002	53.092	0.001	0.001	0.000	0.000	0.000	0.000
253	A	554	VAL	0	0.030	0.010	52.995	0.001	0.001	0.000	0.000	0.000	0.000
254	A	555	LEU	0	-0.002	0.006	52.883	0.001	0.001	0.000	0.000	0.000	0.000
255	A	556	CYS	0	-0.054	-0.043	56.814	0.001	0.001	0.000	0.000	0.000	0.000
256	A	557	GLN	0	-0.050	-0.013	59.443	0.000	0.000	0.000	0.000	0.000	0.000
257	A	558	ALA	0	0.005	-0.001	58.817	0.001	0.001	0.000	0.000	0.000	0.000
258	A	559	HIS	0	-0.106	-0.066	56.833	0.000	0.000	0.000	0.000	0.000	0.000
259	A	560	GLY	0	0.053	0.042	60.896	0.001	0.001	0.000	0.000	0.000	0.000
260	A	561	LEU	0	0.016	0.019	56.751	0.001	0.001	0.000	0.000	0.000	0.000
261	A	562	THR	0	0.061	0.029	60.723	0.000	0.000	0.000	0.000	0.000	0.000
262	A	563	PRO	0	0.073	0.014	57.422	0.000	0.000	0.000	0.000	0.000	0.000
263	A	564	GLN	0	-0.008	-0.013	56.971	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	565	GLN	0	0.044	0.035	57.720	0.000	0.000	0.000	0.000	0.000	0.000
265	A	566	VAL	0	0.005	0.006	53.003	0.000	0.000	0.000	0.000	0.000	0.000
266	A	567	VAL	0	-0.029	-0.019	53.051	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	568	ALA	0	0.010	0.004	52.641	0.000	0.000	0.000	0.000	0.000	0.000
268	A	569	ILE	0	-0.012	0.004	50.803	0.000	0.000	0.000	0.000	0.000	0.000
269	A	570	ALA	0	-0.043	-0.039	48.589	0.000	0.000	0.000	0.000	0.000	0.000
270	A	571	SER	0	-0.058	-0.026	48.147	0.000	0.000	0.000	0.000	0.000	0.000
271	A	572	HIS	0	0.066	0.056	48.439	0.001	0.001	0.000	0.000	0.000	0.000
272	A	573	ASP	-1	-0.854	-0.935	43.255	-0.013	-0.013	0.000	0.000	0.000	0.000
273	A	574	GLY	0	-0.042	-0.024	43.294	0.000	0.000	0.000	0.000	0.000	0.000
274	A	575	GLY	0	0.070	0.043	44.213	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	576	LYS	1	0.886	0.946	40.382	0.032	0.032	0.000	0.000	0.000	0.000
276	A	577	GLN	0	0.008	-0.001	39.872	0.001	0.001	0.000	0.000	0.000	0.000
277	A	578	ALA	0	-0.017	0.023	44.910	0.000	0.000	0.000	0.000	0.000	0.000
278	A	579	LEU	0	0.049	0.016	48.428	0.000	0.000	0.000	0.000	0.000	0.000
279	A	580	GLU	-1	-0.936	-0.988	43.755	-0.031	-0.031	0.000	0.000	0.000	0.000
280	A	581	THR	0	-0.104	-0.074	47.444	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	582	VAL	0	0.047	0.028	49.529	0.000	0.000	0.000	0.000	0.000	0.000
282	A	583	GLN	0	0.000	0.005	49.755	0.001	0.001	0.000	0.000	0.000	0.000
283	A	584	ARG	1	0.822	0.924	47.781	0.024	0.024	0.000	0.000	0.000	0.000
284	A	585	LEU	0	-0.009	-0.025	51.304	0.000	0.000	0.000	0.000	0.000	0.000
285	A	586	LEU	0	0.047	0.044	54.357	0.001	0.001	0.000	0.000	0.000	0.000
286	A	587	PRO	0	0.071	0.033	56.292	0.001	0.001	0.000	0.000	0.000	0.000
287	A	588	VAL	0	-0.010	0.001	56.199	0.001	0.001	0.000	0.000	0.000	0.000
288	A	589	LEU	0	-0.018	-0.002	55.992	0.001	0.001	0.000	0.000	0.000	0.000
289	A	590	CYS	0	-0.020	-0.012	59.859	0.001	0.001	0.000	0.000	0.000	0.000
290	A	591	GLN	0	-0.096	-0.048	62.109	0.000	0.000	0.000	0.000	0.000	0.000
291	A	592	ALA	0	-0.047	-0.025	61.298	0.000	0.000	0.000	0.000	0.000	0.000
292	A	593	HIS	0	-0.022	-0.016	58.408	0.000	0.000	0.000	0.000	0.000	0.000
293	A	594	GLY	0	0.025	0.013	63.139	0.001	0.001	0.000	0.000	0.000	0.000
294	A	595	LEU	0	-0.051	-0.017	59.847	0.001	0.001	0.000	0.000	0.000	0.000
295	A	596	THR	0	0.058	0.032	63.935	0.000	0.000	0.000	0.000	0.000	0.000
296	A	597	PRO	0	0.070	0.009	61.059	0.000	0.000	0.000	0.000	0.000	0.000
297	A	598	GLU	-1	-0.885	-0.947	60.819	-0.012	-0.012	0.000	0.000	0.000	0.000
298	A	599	GLN	0	0.037	0.019	61.833	0.000	0.000	0.000	0.000	0.000	0.000
299	A	600	VAL	0	-0.016	-0.007	56.689	0.000	0.000	0.000	0.000	0.000	0.000
300	A	601	VAL	0	-0.018	-0.022	57.145	0.000	0.000	0.000	0.000	0.000	0.000
301	A	602	ALA	0	-0.010	-0.001	57.158	0.000	0.000	0.000	0.000	0.000	0.000
302	A	603	ILE	0	0.003	0.012	54.893	0.000	0.000	0.000	0.000	0.000	0.000
303	A	604	ALA	0	-0.057	-0.036	52.824	0.000	0.000	0.000	0.000	0.000	0.000
304	A	605	SER	0	-0.063	-0.025	52.554	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	606	ASN	0	0.021	0.017	52.884	0.001	0.001	0.000	0.000	0.000	0.000
306	A	607	GLY	0	0.080	0.044	48.970	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	608	GLY	0	-0.039	-0.023	47.048	0.000	0.000	0.000	0.000	0.000	0.000
308	A	609	GLY	0	0.085	0.049	47.966	0.000	0.000	0.000	0.000	0.000	0.000
309	A	610	LYS	1	0.895	0.943	43.794	0.024	0.024	0.000	0.000	0.000	0.000
310	A	611	GLN	0	0.015	-0.006	45.581	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	612	ALA	0	0.023	0.022	48.668	0.000	0.000	0.000	0.000	0.000	0.000
312	A	613	LEU	0	0.027	0.012	51.772	0.000	0.000	0.000	0.000	0.000	0.000
313	A	614	GLU	-1	-0.841	-0.933	47.221	-0.022	-0.022	0.000	0.000	0.000	0.000
314	A	615	THR	0	-0.097	-0.054	50.702	0.001	0.001	0.000	0.000	0.000	0.000
315	A	616	VAL	0	0.086	0.053	53.261	0.001	0.001	0.000	0.000	0.000	0.000
316	A	617	GLN	0	0.002	-0.003	53.023	0.000	0.000	0.000	0.000	0.000	0.000
317	A	618	ARG	1	0.844	0.936	51.670	0.013	0.013	0.000	0.000	0.000	0.000
318	A	619	LEU	0	-0.019	-0.029	55.258	0.000	0.000	0.000	0.000	0.000	0.000
319	A	620	LEU	0	0.005	0.038	57.990	0.001	0.001	0.000	0.000	0.000	0.000
320	A	621	PRO	0	0.024	0.004	59.464	0.001	0.001	0.000	0.000	0.000	0.000
321	A	622	VAL	0	0.021	0.014	59.341	0.000	0.000	0.000	0.000	0.000	0.000
322	A	623	LEU	0	0.018	0.002	60.254	0.001	0.001	0.000	0.000	0.000	0.000
323	A	624	CYS	0	-0.065	-0.022	63.686	0.001	0.001	0.000	0.000	0.000	0.000
324	A	625	GLN	0	-0.039	-0.019	65.065	0.000	0.000	0.000	0.000	0.000	0.000
325	A	626	ALA	0	-0.049	-0.028	65.302	0.000	0.000	0.000	0.000	0.000	0.000
326	A	627	HIS	0	-0.015	-0.019	63.204	0.000	0.000	0.000	0.000	0.000	0.000
327	A	628	GLY	0	0.002	0.019	68.058	0.000	0.000	0.000	0.000	0.000	0.000
328	A	629	LEU	0	-0.034	-0.020	64.561	0.000	0.000	0.000	0.000	0.000	0.000
329	A	630	THR	0	0.051	0.016	68.209	0.000	0.000	0.000	0.000	0.000	0.000
330	A	631	PRO	0	0.072	0.017	64.800	0.000	0.000	0.000	0.000	0.000	0.000
331	A	632	GLU	-1	-0.957	-0.959	64.729	-0.008	-0.008	0.000	0.000	0.000	0.000
332	A	633	GLN	0	0.054	0.032	65.765	0.000	0.000	0.000	0.000	0.000	0.000
333	A	634	VAL	0	0.000	-0.003	60.597	0.000	0.000	0.000	0.000	0.000	0.000
334	A	635	VAL	0	-0.038	-0.032	61.219	0.000	0.000	0.000	0.000	0.000	0.000
335	A	636	ALA	0	0.002	0.000	61.442	0.000	0.000	0.000	0.000	0.000	0.000
336	A	637	ILE	0	-0.029	-0.010	59.369	0.000	0.000	0.000	0.000	0.000	0.000
337	A	638	ALA	0	-0.048	-0.037	56.903	0.000	0.000	0.000	0.000	0.000	0.000
338	A	639	SER	0	-0.054	-0.013	56.799	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	640	HIS	0	0.046	0.023	57.310	0.001	0.001	0.000	0.000	0.000	0.000
340	A	641	ASP	-1	-0.909	-0.963	52.520	-0.007	-0.007	0.000	0.000	0.000	0.000
341	A	642	GLY	0	-0.046	-0.011	52.251	0.001	0.001	0.000	0.000	0.000	0.000
342	A	643	GLY	0	0.101	0.057	53.168	0.000	0.000	0.000	0.000	0.000	0.000
343	A	644	LYS	1	0.869	0.932	47.826	0.012	0.012	0.000	0.000	0.000	0.000
344	A	645	GLN	0	-0.004	-0.011	49.317	0.000	0.000	0.000	0.000	0.000	0.000
345	A	646	ALA	0	0.057	0.044	53.338	0.001	0.001	0.000	0.000	0.000	0.000
346	A	647	LEU	0	0.031	0.004	56.454	0.000	0.000	0.000	0.000	0.000	0.000
347	A	648	GLU	-1	-0.900	-0.964	51.523	-0.011	-0.011	0.000	0.000	0.000	0.000
348	A	649	THR	0	-0.106	-0.051	55.413	0.001	0.001	0.000	0.000	0.000	0.000
349	A	650	VAL	0	0.071	0.044	57.821	0.000	0.000	0.000	0.000	0.000	0.000
350	A	651	GLN	0	-0.032	-0.019	56.823	0.000	0.000	0.000	0.000	0.000	0.000
351	A	652	ARG	1	0.908	0.956	56.327	0.004	0.004	0.000	0.000	0.000	0.000
352	A	653	LEU	0	0.018	-0.010	59.806	0.000	0.000	0.000	0.000	0.000	0.000
353	A	654	LEU	0	0.040	0.046	62.765	0.000	0.000	0.000	0.000	0.000	0.000
354	A	655	PRO	0	-0.018	-0.008	63.709	0.000	0.000	0.000	0.000	0.000	0.000
355	A	656	VAL	0	-0.023	-0.013	63.518	0.000	0.000	0.000	0.000	0.000	0.000
356	A	657	LEU	0	0.023	-0.002	64.900	0.000	0.000	0.000	0.000	0.000	0.000
357	A	658	CYS	0	-0.080	0.013	68.452	0.000	0.000	0.000	0.000	0.000	0.000
358	A	659	GLN	0	-0.053	-0.023	70.311	0.000	0.000	0.000	0.000	0.000	0.000
359	A	660	ALA	0	-0.016	0.004	70.559	0.000	0.000	0.000	0.000	0.000	0.000
360	A	661	HIS	0	0.007	-0.017	68.382	0.000	0.000	0.000	0.000	0.000	0.000
361	A	662	GLY	0	-0.009	0.007	73.551	0.000	0.000	0.000	0.000	0.000	0.000
362	A	663	LEU	0	-0.017	0.009	69.502	0.000	0.000	0.000	0.000	0.000	0.000
363	A	664	THR	0	0.031	-0.037	72.894	0.000	0.000	0.000	0.000	0.000	0.000
364	A	665	PRO	0	0.092	0.017	69.433	0.000	0.000	0.000	0.000	0.000	0.000
365	A	666	GLN	0	-0.015	0.002	69.282	0.000	0.000	0.000	0.000	0.000	0.000
366	A	667	GLN	0	0.040	0.017	70.700	0.000	0.000	0.000	0.000	0.000	0.000
367	A	668	VAL	0	0.017	0.017	65.261	0.000	0.000	0.000	0.000	0.000	0.000
368	A	669	VAL	0	0.012	0.007	65.848	0.000	0.000	0.000	0.000	0.000	0.000
369	A	670	ALA	0	-0.004	0.011	66.134	0.000	0.000	0.000	0.000	0.000	0.000
370	A	671	ILE	0	-0.066	-0.025	64.436	0.000	0.000	0.000	0.000	0.000	0.000
371	A	672	ALA	0	-0.017	-0.020	61.781	0.000	0.000	0.000	0.000	0.000	0.000
372	A	673	SER	0	-0.071	-0.034	61.772	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	674	ASN	0	-0.043	-0.038	62.164	0.000	0.000	0.000	0.000	0.000	0.000
374	A	675	GLY	0	0.021	0.030	59.027	0.000	0.000	0.000	0.000	0.000	0.000
375	A	676	NME	0	-0.009	0.005	57.960	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:302:ACE )