FMO DATABASE

FMODB ID: MVV8Z

Calculation Name: 4P0Q-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4P0Q

Chain ID: B

ChEMBL ID:

UniProt ID: Q96AY2

Base Structure: X-ray

Registration Date: 2023-06-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	290
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3366467.038395
FMO2-HF: Nuclear repulsion	3251719.660027
FMO2-HF: Total energy	-114747.378368
FMO2-MP2: Total energy	-115077.124848

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:233:ASN)

Summations of interaction energy for fragment #1(B:233:ASN)

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.
-5.457	-2.164	4.085	-2.504	-4.873	0.015

Interaction energy analysis for fragmet #1(B:233:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.075 / q_NPA : 0.015

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	235	ALA	0	0.066	0.037	3.803	-2.276	-0.797	-0.001	-0.626	-0.851	0.001
4	B	236	LEU	0	-0.002	0.017	2.016	-1.979	-0.689	4.087	-1.764	-3.613	0.014
5	B	237	VAL	0	0.021	0.006	4.379	-1.608	-1.171	0.000	-0.109	-0.328	0.000
6	B	238	THR	0	-0.001	-0.021	5.826	0.328	0.415	-0.001	-0.005	-0.081	0.000
7	B	239	ARG	1	1.016	1.009	7.016	-2.623	-2.623	0.000	0.000	0.000	0.000
8	B	240	MET	0	-0.017	0.019	6.445	0.000	0.000	0.000	0.000	0.000	0.000
9	B	241	LYS	1	0.914	0.949	9.083	0.679	0.679	0.000	0.000	0.000	0.000
10	B	242	ALA	0	0.046	0.029	11.634	0.000	0.000	0.000	0.000	0.000	0.000
11	B	243	GLN	0	-0.009	-0.023	10.203	0.031	0.031	0.000	0.000	0.000	0.000
12	B	244	ARG	1	0.699	0.827	14.034	0.285	0.285	0.000	0.000	0.000	0.000
13	B	245	PRO	0	0.033	0.001	16.054	0.057	0.057	0.000	0.000	0.000	0.000
14	B	246	GLU	-1	-0.909	-0.935	18.791	-0.305	-0.305	0.000	0.000	0.000	0.000
15	B	247	GLU	-1	-0.827	-0.898	16.431	-0.120	-0.120	0.000	0.000	0.000	0.000
16	B	248	CYS	0	-0.052	-0.003	17.498	0.050	0.050	0.000	0.000	0.000	0.000
17	B	249	LEU	0	0.039	0.011	18.539	0.052	0.052	0.000	0.000	0.000	0.000
18	B	250	LYS	1	0.851	0.919	19.947	0.029	0.029	0.000	0.000	0.000	0.000
19	B	251	HIS	0	-0.114	-0.066	15.539	0.122	0.122	0.000	0.000	0.000	0.000
20	B	252	ILE	0	-0.022	-0.016	18.531	0.066	0.066	0.000	0.000	0.000	0.000
21	B	253	ILE	0	-0.021	-0.001	21.298	-0.026	-0.026	0.000	0.000	0.000	0.000
22	B	254	VAL	0	0.003	-0.012	24.347	0.010	0.010	0.000	0.000	0.000	0.000
23	B	255	VAL	0	0.006	0.004	26.404	-0.005	-0.005	0.000	0.000	0.000	0.000
24	B	256	LEU	0	0.016	-0.002	29.185	-0.011	-0.011	0.000	0.000	0.000	0.000
25	B	257	ASP	-1	-0.725	-0.868	32.924	0.155	0.155	0.000	0.000	0.000	0.000
26	B	258	PRO	0	-0.024	-0.013	35.656	-0.011	-0.011	0.000	0.000	0.000	0.000
27	B	259	VAL	0	0.000	-0.010	38.488	-0.011	-0.011	0.000	0.000	0.000	0.000
28	B	260	LEU	0	-0.031	-0.007	35.564	-0.009	-0.009	0.000	0.000	0.000	0.000
29	B	261	LEU	0	-0.016	-0.011	35.825	-0.009	-0.009	0.000	0.000	0.000	0.000
30	B	262	GLN	0	-0.071	-0.023	40.172	-0.001	-0.001	0.000	0.000	0.000	0.000
31	B	263	MET	0	-0.034	0.004	42.231	-0.006	-0.006	0.000	0.000	0.000	0.000
32	B	264	GLU	-1	-0.733	-0.835	44.524	0.063	0.063	0.000	0.000	0.000	0.000
33	B	265	GLY	0	0.014	0.006	43.785	-0.005	-0.005	0.000	0.000	0.000	0.000
34	B	266	GLY	0	-0.007	0.006	40.328	0.000	0.000	0.000	0.000	0.000	0.000
35	B	267	GLY	0	0.022	0.003	39.426	0.004	0.004	0.000	0.000	0.000	0.000
36	B	268	GLN	0	-0.013	-0.014	40.016	-0.004	-0.004	0.000	0.000	0.000	0.000
37	B	269	LEU	0	0.007	0.008	34.836	-0.003	-0.003	0.000	0.000	0.000	0.000
38	B	270	LEU	0	0.044	0.017	34.166	0.000	0.000	0.000	0.000	0.000	0.000
39	B	271	GLY	0	-0.014	-0.006	35.173	0.002	0.002	0.000	0.000	0.000	0.000
40	B	272	ALA	0	0.008	0.007	35.765	-0.005	-0.005	0.000	0.000	0.000	0.000
41	B	273	LEU	0	0.024	-0.010	30.807	-0.005	-0.005	0.000	0.000	0.000	0.000
42	B	274	GLN	0	-0.036	-0.019	30.910	0.009	0.009	0.000	0.000	0.000	0.000
43	B	275	THR	0	-0.073	-0.027	32.614	-0.008	-0.008	0.000	0.000	0.000	0.000
44	B	276	MET	0	-0.067	-0.024	28.007	-0.021	-0.021	0.000	0.000	0.000	0.000
45	B	277	GLU	-1	-0.843	-0.906	25.325	0.010	0.010	0.000	0.000	0.000	0.000
46	B	278	CYS	0	-0.040	-0.026	24.708	0.005	0.005	0.000	0.000	0.000	0.000
47	B	279	ARG	1	0.826	0.890	22.889	-0.312	-0.312	0.000	0.000	0.000	0.000
48	B	280	CYS	0	0.006	0.013	26.886	0.010	0.010	0.000	0.000	0.000	0.000
49	B	281	VAL	0	-0.004	-0.001	27.153	0.005	0.005	0.000	0.000	0.000	0.000
50	B	282	ILE	0	-0.007	-0.007	30.081	-0.009	-0.009	0.000	0.000	0.000	0.000
51	B	283	GLU	-1	-0.809	-0.879	28.350	0.294	0.294	0.000	0.000	0.000	0.000
52	B	284	ALA	0	-0.034	-0.029	33.166	-0.008	-0.008	0.000	0.000	0.000	0.000
53	B	285	GLN	0	0.011	0.022	30.578	0.026	0.026	0.000	0.000	0.000	0.000
54	B	286	ALA	0	-0.017	-0.009	33.009	-0.009	-0.009	0.000	0.000	0.000	0.000
55	B	287	VAL	0	0.009	0.005	34.573	-0.009	-0.009	0.000	0.000	0.000	0.000
56	B	288	PRO	0	0.023	0.021	36.438	0.002	0.002	0.000	0.000	0.000	0.000
57	B	289	CYS	0	-0.055	-0.022	38.881	-0.006	-0.006	0.000	0.000	0.000	0.000
58	B	290	SER	0	-0.007	-0.023	34.387	-0.002	-0.002	0.000	0.000	0.000	0.000
59	B	291	VAL	0	-0.003	-0.010	30.190	0.002	0.002	0.000	0.000	0.000	0.000
60	B	292	THR	0	0.001	0.002	27.301	0.005	0.005	0.000	0.000	0.000	0.000
61	B	293	TRP	0	0.038	-0.002	23.879	-0.011	-0.011	0.000	0.000	0.000	0.000
62	B	294	ARG	1	0.754	0.841	21.351	-0.327	-0.327	0.000	0.000	0.000	0.000
63	B	295	ARG	1	0.724	0.824	15.619	-0.360	-0.360	0.000	0.000	0.000	0.000
64	B	296	ARG	1	0.873	0.959	14.315	-0.590	-0.590	0.000	0.000	0.000	0.000
65	B	297	ALA	0	-0.018	-0.006	12.731	0.044	0.044	0.000	0.000	0.000	0.000
66	B	298	GLY	0	-0.023	-0.011	10.978	0.328	0.328	0.000	0.000	0.000	0.000
67	B	299	PRO	0	-0.039	-0.040	10.441	-0.168	-0.168	0.000	0.000	0.000	0.000
68	B	300	SER	0	-0.072	-0.058	13.130	-0.098	-0.098	0.000	0.000	0.000	0.000
69	B	301	GLU	-1	-0.800	-0.869	16.317	0.407	0.407	0.000	0.000	0.000	0.000
70	B	302	ASP	-1	-0.825	-0.910	19.041	0.414	0.414	0.000	0.000	0.000	0.000
71	B	303	ARG	1	0.813	0.902	18.644	-0.740	-0.740	0.000	0.000	0.000	0.000
72	B	304	GLU	-1	-0.773	-0.875	19.782	0.457	0.457	0.000	0.000	0.000	0.000
73	B	305	ASP	-1	-0.903	-0.930	15.371	0.986	0.986	0.000	0.000	0.000	0.000
74	B	306	TRP	0	-0.053	-0.024	16.934	0.077	0.077	0.000	0.000	0.000	0.000
75	B	307	VAL	0	-0.015	0.008	16.302	-0.019	-0.019	0.000	0.000	0.000	0.000
76	B	308	GLU	-1	-0.760	-0.866	18.899	0.285	0.285	0.000	0.000	0.000	0.000
77	B	309	GLU	-1	-0.798	-0.870	19.058	0.388	0.388	0.000	0.000	0.000	0.000
78	B	310	PRO	0	0.001	0.007	20.839	-0.020	-0.020	0.000	0.000	0.000	0.000
79	B	311	THR	0	-0.077	-0.054	23.825	-0.033	-0.033	0.000	0.000	0.000	0.000
80	B	312	VAL	0	0.005	0.005	26.835	0.015	0.015	0.000	0.000	0.000	0.000
81	B	313	LEU	0	-0.010	0.010	30.132	-0.015	-0.015	0.000	0.000	0.000	0.000
82	B	314	VAL	0	0.011	-0.008	33.095	0.007	0.007	0.000	0.000	0.000	0.000
83	B	315	LEU	0	-0.021	0.011	36.548	-0.009	-0.009	0.000	0.000	0.000	0.000
84	B	316	LEU	0	-0.016	-0.010	39.554	0.004	0.004	0.000	0.000	0.000	0.000
85	B	317	ARG	1	0.831	0.868	42.913	-0.072	-0.072	0.000	0.000	0.000	0.000
86	B	318	ALA	0	0.082	0.028	46.198	0.000	0.000	0.000	0.000	0.000	0.000
87	B	319	GLU	-1	-0.888	-0.937	49.030	0.063	0.063	0.000	0.000	0.000	0.000
88	B	320	ALA	0	0.013	0.001	47.252	0.000	0.000	0.000	0.000	0.000	0.000
89	B	321	PHE	0	0.010	-0.002	45.882	0.001	0.001	0.000	0.000	0.000	0.000
90	B	322	VAL	0	0.019	0.002	48.194	-0.001	-0.001	0.000	0.000	0.000	0.000
91	B	323	SER	0	0.012	0.007	51.147	-0.001	-0.001	0.000	0.000	0.000	0.000
92	B	324	MET	0	-0.074	-0.033	44.655	0.000	0.000	0.000	0.000	0.000	0.000
93	B	325	ILE	0	0.002	0.010	49.113	0.001	0.001	0.000	0.000	0.000	0.000
94	B	326	ASP	-1	-0.846	-0.907	51.329	0.046	0.046	0.000	0.000	0.000	0.000
95	B	327	ASN	0	-0.120	-0.066	51.895	0.003	0.003	0.000	0.000	0.000	0.000
96	B	328	GLY	0	-0.034	-0.017	53.200	0.003	0.003	0.000	0.000	0.000	0.000
97	B	329	LYS	1	0.726	0.835	51.272	-0.048	-0.048	0.000	0.000	0.000	0.000
98	B	342	THR	0	0.070	0.048	47.219	0.000	0.000	0.000	0.000	0.000	0.000
99	B	343	LEU	0	0.024	-0.007	44.194	0.006	0.006	0.000	0.000	0.000	0.000
100	B	344	GLN	0	0.028	0.019	43.059	0.006	0.006	0.000	0.000	0.000	0.000
101	B	345	GLY	0	-0.002	0.013	42.555	0.007	0.007	0.000	0.000	0.000	0.000
102	B	346	PHE	0	0.020	0.001	41.441	0.008	0.008	0.000	0.000	0.000	0.000
103	B	347	VAL	0	0.055	0.018	37.659	0.009	0.009	0.000	0.000	0.000	0.000
104	B	348	THR	0	-0.013	-0.003	37.871	0.010	0.010	0.000	0.000	0.000	0.000
105	B	349	ASP	-1	-0.833	-0.897	38.132	0.151	0.151	0.000	0.000	0.000	0.000
106	B	350	ILE	0	0.007	0.007	34.905	0.013	0.013	0.000	0.000	0.000	0.000
107	B	351	THR	0	-0.021	-0.009	33.619	0.014	0.014	0.000	0.000	0.000	0.000
108	B	352	ALA	0	-0.014	0.001	33.143	0.016	0.016	0.000	0.000	0.000	0.000
109	B	353	LYS	1	0.782	0.863	33.834	-0.134	-0.134	0.000	0.000	0.000	0.000
110	B	354	THR	0	-0.082	-0.058	30.476	0.012	0.012	0.000	0.000	0.000	0.000
111	B	355	ALA	0	-0.037	-0.023	28.793	0.016	0.016	0.000	0.000	0.000	0.000
112	B	356	GLY	0	0.006	0.011	28.511	0.017	0.017	0.000	0.000	0.000	0.000
113	B	357	LYS	1	0.773	0.888	25.555	-0.289	-0.289	0.000	0.000	0.000	0.000
114	B	358	ALA	0	0.011	0.013	27.518	-0.018	-0.018	0.000	0.000	0.000	0.000
115	B	359	LEU	0	0.043	0.015	29.211	0.005	0.005	0.000	0.000	0.000	0.000
116	B	360	SER	0	-0.042	-0.024	32.089	-0.017	-0.017	0.000	0.000	0.000	0.000
117	B	361	LEU	0	0.001	0.006	34.152	0.005	0.005	0.000	0.000	0.000	0.000
118	B	362	VAL	0	-0.014	-0.023	36.333	-0.009	-0.009	0.000	0.000	0.000	0.000
119	B	363	ILE	0	0.005	0.008	39.222	0.004	0.004	0.000	0.000	0.000	0.000
120	B	364	VAL	0	0.000	0.006	42.781	-0.005	-0.005	0.000	0.000	0.000	0.000
121	B	365	ASP	-1	-0.781	-0.900	44.398	0.042	0.042	0.000	0.000	0.000	0.000
122	B	366	GLN	0	-0.003	0.004	47.637	0.000	0.000	0.000	0.000	0.000	0.000
123	B	367	GLU	-1	-0.944	-0.973	49.726	0.038	0.038	0.000	0.000	0.000	0.000
124	B	368	LYS	1	0.798	0.891	51.814	-0.045	-0.045	0.000	0.000	0.000	0.000
125	B	369	CYS	0	-0.060	-0.013	49.402	-0.002	-0.002	0.000	0.000	0.000	0.000
126	B	370	PHE	0	0.008	0.000	47.604	-0.002	-0.002	0.000	0.000	0.000	0.000
127	B	403	VAL	0	0.003	-0.002	55.632	0.000	0.000	0.000	0.000	0.000	0.000
128	B	404	SER	0	-0.096	-0.077	56.135	-0.002	-0.002	0.000	0.000	0.000	0.000
129	B	405	ARG	1	0.840	0.884	49.227	-0.021	-0.021	0.000	0.000	0.000	0.000
130	B	406	VAL	0	0.013	0.002	52.456	0.000	0.000	0.000	0.000	0.000	0.000
131	B	407	ASP	-1	-0.744	-0.835	52.733	0.036	0.036	0.000	0.000	0.000	0.000
132	B	408	ALA	0	-0.010	-0.006	49.626	0.003	0.003	0.000	0.000	0.000	0.000
133	B	409	GLU	-1	-0.815	-0.892	47.614	0.029	0.029	0.000	0.000	0.000	0.000
134	B	410	GLU	-1	-0.879	-0.918	47.899	0.037	0.037	0.000	0.000	0.000	0.000
135	B	411	ALA	0	0.012	0.010	48.337	0.002	0.002	0.000	0.000	0.000	0.000
136	B	412	LEU	0	-0.004	-0.011	43.380	0.005	0.005	0.000	0.000	0.000	0.000
137	B	413	VAL	0	-0.024	-0.008	43.629	0.002	0.002	0.000	0.000	0.000	0.000
138	B	414	ASP	-1	-0.823	-0.912	44.535	0.051	0.051	0.000	0.000	0.000	0.000
139	B	415	LEU	0	-0.028	-0.010	40.752	0.005	0.005	0.000	0.000	0.000	0.000
140	B	416	GLN	0	-0.009	0.005	39.395	0.004	0.004	0.000	0.000	0.000	0.000
141	B	417	LEU	0	-0.055	-0.027	40.114	0.000	0.000	0.000	0.000	0.000	0.000
142	B	418	HIS	0	-0.105	-0.047	41.996	-0.001	-0.001	0.000	0.000	0.000	0.000
143	B	419	THR	0	-0.072	-0.049	38.319	0.009	0.009	0.000	0.000	0.000	0.000
144	B	420	GLU	-1	-0.912	-0.953	32.129	0.092	0.092	0.000	0.000	0.000	0.000
145	B	421	ALA	0	-0.066	-0.017	33.697	0.005	0.005	0.000	0.000	0.000	0.000
146	B	422	GLN	0	0.000	0.005	33.509	-0.008	-0.008	0.000	0.000	0.000	0.000
147	B	423	ALA	0	0.008	-0.009	35.677	0.007	0.007	0.000	0.000	0.000	0.000
148	B	424	GLN	0	-0.039	-0.014	36.818	-0.013	-0.013	0.000	0.000	0.000	0.000
149	B	425	ILE	0	0.014	0.004	40.714	0.006	0.006	0.000	0.000	0.000	0.000
150	B	426	VAL	0	-0.055	-0.020	39.880	-0.005	-0.005	0.000	0.000	0.000	0.000
151	B	427	GLN	0	-0.022	-0.030	43.264	0.001	0.001	0.000	0.000	0.000	0.000
152	B	428	SER	0	-0.007	-0.050	44.730	-0.001	-0.001	0.000	0.000	0.000	0.000
153	B	429	TRP	0	0.046	0.003	41.658	0.004	0.004	0.000	0.000	0.000	0.000
154	B	430	LYS	1	0.820	0.913	40.048	-0.011	-0.011	0.000	0.000	0.000	0.000
155	B	431	GLU	-1	-0.774	-0.845	40.012	0.024	0.024	0.000	0.000	0.000	0.000
156	B	432	LEU	0	0.011	0.021	38.221	0.002	0.002	0.000	0.000	0.000	0.000
157	B	433	ALA	0	0.014	0.016	37.143	0.007	0.007	0.000	0.000	0.000	0.000
158	B	434	ASP	-1	-0.800	-0.885	35.477	0.021	0.021	0.000	0.000	0.000	0.000
159	B	435	PHE	0	0.010	0.006	33.739	-0.003	-0.003	0.000	0.000	0.000	0.000
160	B	436	THR	0	0.031	0.000	32.390	0.005	0.005	0.000	0.000	0.000	0.000
161	B	437	CYS	0	-0.062	-0.020	31.038	0.012	0.012	0.000	0.000	0.000	0.000
162	B	438	ALA	0	-0.002	-0.008	29.457	0.000	0.000	0.000	0.000	0.000	0.000
163	B	439	PHE	0	-0.005	0.003	28.404	-0.005	-0.005	0.000	0.000	0.000	0.000
164	B	440	THR	0	0.031	0.015	26.450	0.017	0.017	0.000	0.000	0.000	0.000
165	B	441	LYS	1	0.933	0.971	24.483	0.070	0.070	0.000	0.000	0.000	0.000
166	B	442	ALA	0	-0.039	-0.017	23.673	-0.009	-0.009	0.000	0.000	0.000	0.000
167	B	443	VAL	0	0.044	0.021	22.617	-0.003	-0.003	0.000	0.000	0.000	0.000
168	B	444	ALA	0	0.005	0.014	20.739	0.025	0.025	0.000	0.000	0.000	0.000
169	B	445	GLU	-1	-0.819	-0.939	19.019	-0.087	-0.087	0.000	0.000	0.000	0.000
170	B	446	ALA	0	0.001	0.017	18.795	-0.034	-0.034	0.000	0.000	0.000	0.000
171	B	447	PRO	0	-0.009	-0.010	14.936	-0.029	-0.029	0.000	0.000	0.000	0.000
172	B	448	PHE	0	0.024	0.014	13.699	-0.075	-0.075	0.000	0.000	0.000	0.000
173	B	449	LYS	1	0.836	0.920	15.412	0.012	0.012	0.000	0.000	0.000	0.000
174	B	450	LYS	1	1.009	1.022	17.198	-0.102	-0.102	0.000	0.000	0.000	0.000
175	B	451	LEU	0	0.071	0.039	9.562	-0.039	-0.039	0.000	0.000	0.000	0.000
176	B	452	ARG	1	0.877	0.945	13.917	0.347	0.347	0.000	0.000	0.000	0.000
177	B	453	ASP	-1	-0.905	-0.963	15.769	-0.181	-0.181	0.000	0.000	0.000	0.000
178	B	454	GLU	-1	-0.977	-0.995	15.099	0.039	0.039	0.000	0.000	0.000	0.000
179	B	455	THR	0	-0.095	-0.050	12.259	-0.081	-0.081	0.000	0.000	0.000	0.000
180	B	456	THR	0	-0.103	-0.040	15.008	-0.085	-0.085	0.000	0.000	0.000	0.000
181	B	457	PHE	0	-0.011	-0.004	18.297	0.038	0.038	0.000	0.000	0.000	0.000
182	B	458	SER	0	0.001	-0.027	21.533	-0.008	-0.008	0.000	0.000	0.000	0.000
183	B	459	PHE	0	0.038	-0.001	23.663	-0.002	-0.002	0.000	0.000	0.000	0.000
184	B	460	CYS	0	-0.084	-0.040	21.715	0.002	0.002	0.000	0.000	0.000	0.000
185	B	461	LEU	0	-0.003	0.002	25.405	-0.003	-0.003	0.000	0.000	0.000	0.000
186	B	462	GLU	-1	-0.901	-0.917	27.765	-0.152	-0.152	0.000	0.000	0.000	0.000
187	B	463	SER	0	-0.010	-0.020	30.207	0.006	0.006	0.000	0.000	0.000	0.000
188	B	464	ASP	-1	-0.920	-0.931	32.530	-0.151	-0.151	0.000	0.000	0.000	0.000
189	B	465	TRP	0	-0.019	-0.011	26.385	-0.005	-0.005	0.000	0.000	0.000	0.000
190	B	466	ALA	0	-0.007	-0.004	31.123	-0.009	-0.009	0.000	0.000	0.000	0.000
191	B	467	GLY	0	0.072	0.043	28.912	-0.015	-0.015	0.000	0.000	0.000	0.000
192	B	468	GLY	0	0.005	0.004	27.660	0.009	0.009	0.000	0.000	0.000	0.000
193	B	469	VAL	0	-0.039	-0.020	28.626	0.015	0.015	0.000	0.000	0.000	0.000
194	B	470	LYS	1	0.902	0.963	29.853	0.242	0.242	0.000	0.000	0.000	0.000
195	B	471	VAL	0	-0.015	-0.011	28.727	0.024	0.024	0.000	0.000	0.000	0.000
196	B	472	ASP	-1	-0.760	-0.865	30.714	-0.273	-0.273	0.000	0.000	0.000	0.000
197	B	473	LEU	0	0.053	0.029	29.525	-0.014	-0.014	0.000	0.000	0.000	0.000
198	B	474	ALA	0	0.001	0.017	31.073	-0.001	-0.001	0.000	0.000	0.000	0.000
199	B	475	GLY	0	0.062	0.011	32.862	-0.007	-0.007	0.000	0.000	0.000	0.000
200	B	476	ARG	1	0.811	0.882	33.918	0.244	0.244	0.000	0.000	0.000	0.000
201	B	477	GLY	0	0.050	-0.001	33.409	-0.003	-0.003	0.000	0.000	0.000	0.000
202	B	478	LEU	0	0.021	0.018	29.619	0.005	0.005	0.000	0.000	0.000	0.000
203	B	479	ALA	0	0.050	0.034	33.126	0.002	0.002	0.000	0.000	0.000	0.000
204	B	480	LEU	0	-0.016	-0.004	35.324	0.009	0.009	0.000	0.000	0.000	0.000
205	B	481	VAL	0	0.007	0.001	29.276	0.004	0.004	0.000	0.000	0.000	0.000
206	B	482	TRP	0	0.019	0.000	32.454	-0.003	-0.003	0.000	0.000	0.000	0.000
207	B	483	ARG	1	0.892	0.940	33.963	0.181	0.181	0.000	0.000	0.000	0.000
208	B	484	ARG	1	0.848	0.893	31.093	0.255	0.255	0.000	0.000	0.000	0.000
209	B	485	GLN	0	0.008	0.002	27.969	0.013	0.013	0.000	0.000	0.000	0.000
210	B	486	ILE	0	0.025	0.019	32.104	0.006	0.006	0.000	0.000	0.000	0.000
211	B	487	GLN	0	-0.027	-0.020	35.352	0.005	0.005	0.000	0.000	0.000	0.000
212	B	488	GLN	0	-0.020	0.004	29.485	-0.004	-0.004	0.000	0.000	0.000	0.000
213	B	489	LEU	0	-0.035	0.005	32.415	0.006	0.006	0.000	0.000	0.000	0.000
214	B	490	ASN	0	0.057	0.014	34.058	0.011	0.011	0.000	0.000	0.000	0.000
215	B	491	ARG	1	0.910	0.944	36.069	0.108	0.108	0.000	0.000	0.000	0.000
216	B	492	VAL	0	0.002	0.022	37.921	0.006	0.006	0.000	0.000	0.000	0.000
217	B	493	SER	0	0.024	-0.021	39.475	-0.006	-0.006	0.000	0.000	0.000	0.000
218	B	494	LEU	0	0.052	0.019	41.068	-0.007	-0.007	0.000	0.000	0.000	0.000
219	B	495	GLU	-1	-0.807	-0.872	42.090	-0.122	-0.122	0.000	0.000	0.000	0.000
220	B	496	MET	0	0.010	0.024	42.321	-0.002	-0.002	0.000	0.000	0.000	0.000
221	B	497	ALA	0	0.059	0.028	38.663	-0.002	-0.002	0.000	0.000	0.000	0.000
222	B	498	SER	0	-0.064	-0.058	40.505	-0.007	-0.007	0.000	0.000	0.000	0.000
223	B	499	ALA	0	-0.029	-0.004	42.896	-0.001	-0.001	0.000	0.000	0.000	0.000
224	B	500	VAL	0	0.016	0.003	39.497	0.001	0.001	0.000	0.000	0.000	0.000
225	B	501	VAL	0	-0.014	-0.004	38.255	-0.003	-0.003	0.000	0.000	0.000	0.000
226	B	502	ASN	0	-0.037	-0.034	40.918	-0.006	-0.006	0.000	0.000	0.000	0.000
227	B	503	ALA	0	-0.030	0.005	44.259	0.003	0.003	0.000	0.000	0.000	0.000
228	B	504	TYR	0	0.022	0.007	40.045	0.001	0.001	0.000	0.000	0.000	0.000
229	B	505	PRO	0	0.032	0.022	39.433	-0.011	-0.011	0.000	0.000	0.000	0.000
230	B	506	SER	0	-0.024	-0.026	35.436	-0.011	-0.011	0.000	0.000	0.000	0.000
231	B	507	PRO	0	0.049	0.019	31.676	0.009	0.009	0.000	0.000	0.000	0.000
232	B	508	GLN	0	0.007	0.014	31.732	0.019	0.019	0.000	0.000	0.000	0.000
233	B	509	LEU	0	0.032	0.020	35.356	0.008	0.008	0.000	0.000	0.000	0.000
234	B	510	LEU	0	0.002	0.014	36.506	0.009	0.009	0.000	0.000	0.000	0.000
235	B	511	VAL	0	-0.003	-0.008	33.423	0.009	0.009	0.000	0.000	0.000	0.000
236	B	512	GLN	0	0.001	0.000	36.476	0.015	0.015	0.000	0.000	0.000	0.000
237	B	513	ALA	0	0.044	0.025	39.044	0.009	0.009	0.000	0.000	0.000	0.000
238	B	514	TYR	0	0.015	-0.011	36.805	0.007	0.007	0.000	0.000	0.000	0.000
239	B	515	GLN	0	-0.017	-0.012	36.332	0.003	0.003	0.000	0.000	0.000	0.000
240	B	516	GLN	0	-0.029	-0.014	40.176	0.004	0.004	0.000	0.000	0.000	0.000
241	B	517	CYS	0	-0.102	-0.021	42.749	0.008	0.008	0.000	0.000	0.000	0.000
242	B	518	PHE	0	0.048	0.022	43.673	-0.003	-0.003	0.000	0.000	0.000	0.000
243	B	519	SER	0	-0.055	-0.060	44.171	0.002	0.002	0.000	0.000	0.000	0.000
244	B	520	ASP	-1	-0.755	-0.840	39.507	-0.124	-0.124	0.000	0.000	0.000	0.000
245	B	521	LYS	1	0.845	0.919	42.473	0.091	0.091	0.000	0.000	0.000	0.000
246	B	522	GLU	-1	-0.740	-0.847	45.493	-0.098	-0.098	0.000	0.000	0.000	0.000
247	B	523	ARG	1	0.809	0.873	39.243	0.123	0.123	0.000	0.000	0.000	0.000
248	B	524	GLN	0	-0.043	-0.014	41.477	-0.005	-0.005	0.000	0.000	0.000	0.000
249	B	525	ASN	0	0.026	0.014	42.512	-0.003	-0.003	0.000	0.000	0.000	0.000
250	B	526	LEU	0	0.007	0.029	41.929	0.002	0.002	0.000	0.000	0.000	0.000
251	B	527	LEU	0	0.028	0.004	40.007	-0.001	-0.001	0.000	0.000	0.000	0.000
252	B	528	ALA	0	-0.034	-0.009	44.616	0.002	0.002	0.000	0.000	0.000	0.000
253	B	529	ASP	-1	-0.834	-0.912	46.923	-0.082	-0.082	0.000	0.000	0.000	0.000
254	B	530	ILE	0	-0.008	0.016	44.377	0.002	0.002	0.000	0.000	0.000	0.000
255	B	531	GLN	0	0.014	0.009	48.365	0.006	0.006	0.000	0.000	0.000	0.000
256	B	532	VAL	0	-0.006	-0.005	46.727	-0.005	-0.005	0.000	0.000	0.000	0.000
257	B	533	ARG	1	0.885	0.945	48.226	0.112	0.112	0.000	0.000	0.000	0.000
258	B	534	ARG	1	0.781	0.858	49.808	0.078	0.078	0.000	0.000	0.000	0.000
259	B	535	GLY	0	-0.048	-0.044	49.819	0.002	0.002	0.000	0.000	0.000	0.000
260	B	536	GLU	-1	-0.787	-0.856	50.214	-0.080	-0.080	0.000	0.000	0.000	0.000
261	B	537	GLY	0	-0.034	-0.030	51.952	-0.001	-0.001	0.000	0.000	0.000	0.000
262	B	538	VAL	0	0.028	0.018	54.460	0.000	0.000	0.000	0.000	0.000	0.000
263	B	539	THR	0	0.047	0.023	51.775	0.001	0.001	0.000	0.000	0.000	0.000
264	B	540	SER	0	0.027	0.013	53.665	-0.002	-0.002	0.000	0.000	0.000	0.000
265	B	541	THR	0	-0.010	0.004	48.863	0.001	0.001	0.000	0.000	0.000	0.000
266	B	542	SER	0	0.034	0.018	51.623	0.001	0.001	0.000	0.000	0.000	0.000
267	B	543	ARG	1	0.911	0.947	50.901	0.074	0.074	0.000	0.000	0.000	0.000
268	B	544	ARG	1	0.835	0.896	49.929	0.080	0.080	0.000	0.000	0.000	0.000
269	B	545	ILE	0	0.004	0.024	43.197	0.001	0.001	0.000	0.000	0.000	0.000
270	B	546	GLY	0	0.018	0.020	45.468	0.001	0.001	0.000	0.000	0.000	0.000
271	B	547	PRO	0	0.013	-0.023	45.251	-0.005	-0.005	0.000	0.000	0.000	0.000
272	B	548	GLU	-1	-0.802	-0.877	41.085	-0.111	-0.111	0.000	0.000	0.000	0.000
273	B	549	LEU	0	0.081	0.038	39.048	-0.005	-0.005	0.000	0.000	0.000	0.000
274	B	550	SER	0	-0.024	-0.031	39.910	-0.009	-0.009	0.000	0.000	0.000	0.000
275	B	551	ARG	1	0.969	0.995	38.453	0.093	0.093	0.000	0.000	0.000	0.000
276	B	552	ARG	1	0.769	0.870	36.019	0.123	0.123	0.000	0.000	0.000	0.000
277	B	553	ILE	0	0.041	0.014	35.446	-0.011	-0.011	0.000	0.000	0.000	0.000
278	B	554	TYR	0	0.000	-0.025	35.471	-0.008	-0.008	0.000	0.000	0.000	0.000
279	B	555	LEU	0	-0.011	0.012	34.274	-0.007	-0.007	0.000	0.000	0.000	0.000
280	B	556	GLN	0	-0.036	-0.024	28.508	-0.004	-0.004	0.000	0.000	0.000	0.000
281	B	557	MET	0	-0.053	-0.021	30.641	-0.023	-0.023	0.000	0.000	0.000	0.000
282	B	558	THR	0	-0.062	-0.046	32.489	-0.003	-0.003	0.000	0.000	0.000	0.000
283	B	559	THR	0	-0.020	0.006	28.811	0.006	0.006	0.000	0.000	0.000	0.000
284	B	560	LEU	0	0.027	0.010	27.435	-0.018	-0.018	0.000	0.000	0.000	0.000
285	B	561	GLN	0	-0.040	-0.015	26.327	0.000	0.000	0.000	0.000	0.000	0.000
286	B	562	PRO	0	0.014	-0.002	22.599	0.009	0.009	0.000	0.000	0.000	0.000
287	B	563	HIS	0	0.015	0.005	21.980	-0.006	-0.006	0.000	0.000	0.000	0.000
288	B	564	LEU	0	-0.007	0.012	26.987	0.019	0.019	0.000	0.000	0.000	0.000
289	B	565	SER	0	0.013	0.003	30.577	-0.006	-0.006	0.000	0.000	0.000	0.000
290	B	566	LEU	0	-0.051	-0.019	31.731	0.012	0.012	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(B:233:ASN)