FMO DATABASE

FMODB ID: YZQ12

Calculation Name: 5WWO-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5WWO

Chain ID: B

ChEMBL ID:

UniProt ID: P38333

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:

Apendix: None

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	254
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3383361.866391
FMO2-HF: Nuclear repulsion	3282729.837107
FMO2-HF: Total energy	-100632.029284
FMO2-MP2: Total energy	-100933.920428

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:205:ALA)

Summations of interaction energy for fragment #1(B:205:ALA)

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.
-0.151	1.496	0.135	-0.8	-0.982	0.001

Interaction energy analysis for fragmet #1(B:205:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / q_NPA : -0.003

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	207	PRO	0	0.045	0.006	3.605	-1.607	-0.316	0.007	-0.690	-0.608	0.002
4	B	208	GLU	-1	-0.742	-0.864	5.433	-0.250	-0.250	0.000	0.000	0.000	0.000
5	B	209	LYS	1	0.988	0.992	6.140	0.649	0.649	0.000	0.000	0.000	0.000
6	B	210	VAL	0	0.000	0.004	7.881	0.134	0.134	0.000	0.000	0.000	0.000
7	B	211	ILE	0	0.038	0.028	2.803	-0.186	0.170	0.128	-0.110	-0.374	-0.001
8	B	212	LYS	1	0.861	0.929	7.421	0.641	0.641	0.000	0.000	0.000	0.000
9	B	213	ALA	0	0.002	0.015	10.529	0.064	0.064	0.000	0.000	0.000	0.000
10	B	214	TYR	0	-0.018	-0.049	10.526	0.046	0.046	0.000	0.000	0.000	0.000
11	B	215	THR	0	0.047	0.017	9.829	0.053	0.053	0.000	0.000	0.000	0.000
12	B	216	THR	0	-0.038	-0.020	12.353	0.015	0.015	0.000	0.000	0.000	0.000
13	B	217	VAL	0	-0.078	-0.046	15.216	0.016	0.016	0.000	0.000	0.000	0.000
14	B	218	GLY	0	0.050	0.012	15.105	0.010	0.010	0.000	0.000	0.000	0.000
15	B	219	SER	0	0.011	0.007	16.312	0.001	0.001	0.000	0.000	0.000	0.000
16	B	220	ILE	0	-0.043	-0.011	18.444	0.000	0.000	0.000	0.000	0.000	0.000
17	B	221	LEU	0	-0.068	-0.037	17.443	0.002	0.002	0.000	0.000	0.000	0.000
18	B	222	LYS	1	0.857	0.931	19.199	-0.026	-0.026	0.000	0.000	0.000	0.000
19	B	223	THR	0	0.024	0.011	22.368	-0.001	-0.001	0.000	0.000	0.000	0.000
20	B	224	TRP	0	-0.057	-0.021	24.095	0.000	0.000	0.000	0.000	0.000	0.000
21	B	225	THR	0	0.037	0.019	25.927	0.005	0.005	0.000	0.000	0.000	0.000
22	B	226	HIS	0	-0.006	-0.008	29.058	0.000	0.000	0.000	0.000	0.000	0.000
23	B	227	GLY	0	0.044	0.031	29.483	-0.002	-0.002	0.000	0.000	0.000	0.000
24	B	228	LYS	1	0.899	0.933	27.248	-0.023	-0.023	0.000	0.000	0.000	0.000
25	B	229	LEU	0	0.054	0.058	22.175	-0.005	-0.005	0.000	0.000	0.000	0.000
26	B	230	PRO	0	0.055	0.019	19.940	-0.003	-0.003	0.000	0.000	0.000	0.000
27	B	231	LYS	1	0.975	0.978	21.081	0.008	0.008	0.000	0.000	0.000	0.000
28	B	232	LEU	0	0.070	0.037	15.754	0.012	0.012	0.000	0.000	0.000	0.000
29	B	233	PHE	0	0.048	0.030	16.540	0.018	0.018	0.000	0.000	0.000	0.000
30	B	234	LYS	1	0.901	0.946	18.056	-0.043	-0.043	0.000	0.000	0.000	0.000
31	B	235	VAL	0	0.047	0.036	16.896	0.006	0.006	0.000	0.000	0.000	0.000
32	B	236	ILE	0	0.004	0.033	13.808	0.014	0.014	0.000	0.000	0.000	0.000
33	B	237	PRO	0	-0.029	-0.021	15.921	0.041	0.041	0.000	0.000	0.000	0.000
34	B	238	SER	0	-0.042	-0.021	18.296	0.006	0.006	0.000	0.000	0.000	0.000
35	B	239	LEU	0	-0.004	0.008	12.271	0.002	0.002	0.000	0.000	0.000	0.000
36	B	240	ARG	1	0.971	0.959	14.216	-0.329	-0.329	0.000	0.000	0.000	0.000
37	B	241	ASN	0	-0.049	-0.029	7.595	-0.246	-0.246	0.000	0.000	0.000	0.000
38	B	242	TRP	0	0.005	-0.010	10.072	0.086	0.086	0.000	0.000	0.000	0.000
39	B	243	GLN	0	-0.021	-0.011	11.195	-0.013	-0.013	0.000	0.000	0.000	0.000
40	B	244	ASP	-1	-0.795	-0.886	5.847	1.941	1.941	0.000	0.000	0.000	0.000
41	B	245	VAL	0	-0.037	-0.016	7.381	-0.110	-0.110	0.000	0.000	0.000	0.000
42	B	246	ILE	0	-0.025	-0.013	9.401	-0.089	-0.089	0.000	0.000	0.000	0.000
43	B	247	TYR	0	0.065	0.026	8.359	-0.093	-0.093	0.000	0.000	0.000	0.000
44	B	248	VAL	0	-0.014	0.008	7.084	-0.070	-0.070	0.000	0.000	0.000	0.000
45	B	249	THR	0	-0.126	-0.076	9.481	-0.103	-0.103	0.000	0.000	0.000	0.000
46	B	250	ASN	0	0.022	-0.004	12.754	-0.013	-0.013	0.000	0.000	0.000	0.000
47	B	251	PRO	0	0.037	0.001	13.789	-0.027	-0.027	0.000	0.000	0.000	0.000
48	B	252	GLU	-1	-0.886	-0.937	16.347	0.169	0.169	0.000	0.000	0.000	0.000
49	B	253	GLU	-1	-0.781	-0.869	18.621	0.027	0.027	0.000	0.000	0.000	0.000
50	B	254	TRP	0	-0.065	-0.027	16.132	-0.010	-0.010	0.000	0.000	0.000	0.000
51	B	255	SER	0	0.040	0.006	21.229	0.001	0.001	0.000	0.000	0.000	0.000
52	B	256	PRO	0	0.047	0.001	24.660	0.009	0.009	0.000	0.000	0.000	0.000
53	B	257	HIS	0	0.015	0.005	27.063	0.009	0.009	0.000	0.000	0.000	0.000
54	B	258	VAL	0	-0.002	0.010	20.957	0.002	0.002	0.000	0.000	0.000	0.000
55	B	259	VAL	0	0.047	0.038	22.270	0.010	0.010	0.000	0.000	0.000	0.000
56	B	260	TYR	0	-0.053	-0.004	23.928	0.008	0.008	0.000	0.000	0.000	0.000
57	B	261	GLU	-1	-0.800	-0.905	25.798	0.082	0.082	0.000	0.000	0.000	0.000
58	B	262	ALA	0	0.021	0.016	20.547	0.003	0.003	0.000	0.000	0.000	0.000
59	B	263	THR	0	0.002	-0.007	22.551	0.017	0.017	0.000	0.000	0.000	0.000
60	B	264	LYS	1	0.765	0.869	24.224	-0.072	-0.072	0.000	0.000	0.000	0.000
61	B	265	LEU	0	-0.025	0.017	21.339	-0.002	-0.002	0.000	0.000	0.000	0.000
62	B	266	PHE	0	0.054	0.017	16.379	0.001	0.001	0.000	0.000	0.000	0.000
63	B	267	VAL	0	-0.010	-0.005	22.026	0.007	0.007	0.000	0.000	0.000	0.000
64	B	268	SER	0	-0.074	-0.056	24.811	-0.004	-0.004	0.000	0.000	0.000	0.000
65	B	269	ASN	0	-0.035	-0.014	23.037	-0.010	-0.010	0.000	0.000	0.000	0.000
66	B	270	LEU	0	0.026	0.035	18.345	0.007	0.007	0.000	0.000	0.000	0.000
67	B	271	THR	0	0.052	0.014	21.963	-0.018	-0.018	0.000	0.000	0.000	0.000
68	B	272	ALA	0	0.018	0.006	23.572	0.006	0.006	0.000	0.000	0.000	0.000
69	B	273	LYS	1	0.986	0.999	20.799	-0.286	-0.286	0.000	0.000	0.000	0.000
70	B	274	GLU	-1	-0.742	-0.863	16.969	0.443	0.443	0.000	0.000	0.000	0.000
71	B	275	SER	0	0.038	0.014	19.672	0.001	0.001	0.000	0.000	0.000	0.000
72	B	276	GLN	0	-0.057	-0.023	22.317	-0.004	-0.004	0.000	0.000	0.000	0.000
73	B	277	LYS	1	0.831	0.907	16.084	-0.489	-0.489	0.000	0.000	0.000	0.000
74	B	278	PHE	0	0.027	0.020	17.860	0.007	0.007	0.000	0.000	0.000	0.000
75	B	279	ILE	0	-0.033	-0.035	19.205	-0.013	-0.013	0.000	0.000	0.000	0.000
76	B	280	ASN	0	-0.052	-0.020	19.997	0.008	0.008	0.000	0.000	0.000	0.000
77	B	281	LEU	0	0.022	0.014	13.317	-0.013	-0.013	0.000	0.000	0.000	0.000
78	B	282	ILE	0	-0.022	-0.003	15.867	-0.005	-0.005	0.000	0.000	0.000	0.000
79	B	283	LEU	0	-0.081	-0.042	19.434	-0.024	-0.024	0.000	0.000	0.000	0.000
80	B	284	LEU	0	-0.024	-0.020	23.029	-0.018	-0.018	0.000	0.000	0.000	0.000
81	B	285	GLU	-1	-0.846	-0.911	19.273	0.182	0.182	0.000	0.000	0.000	0.000
82	B	286	ARG	1	0.901	0.953	21.503	-0.129	-0.129	0.000	0.000	0.000	0.000
83	B	287	PHE	0	-0.063	-0.052	23.521	-0.018	-0.018	0.000	0.000	0.000	0.000
84	B	288	ARG	1	0.797	0.850	25.393	-0.135	-0.135	0.000	0.000	0.000	0.000
85	B	289	ASP	-1	-0.822	-0.903	22.418	0.123	0.123	0.000	0.000	0.000	0.000
86	B	290	ASN	0	-0.067	-0.025	26.006	-0.011	-0.011	0.000	0.000	0.000	0.000
87	B	291	ILE	0	-0.048	-0.015	28.626	-0.009	-0.009	0.000	0.000	0.000	0.000
88	B	292	GLU	-1	-0.874	-0.934	28.899	0.061	0.061	0.000	0.000	0.000	0.000
89	B	293	THR	0	-0.046	-0.038	26.922	-0.006	-0.006	0.000	0.000	0.000	0.000
90	B	294	SER	0	-0.032	-0.017	30.263	-0.007	-0.007	0.000	0.000	0.000	0.000
91	B	295	GLU	-1	-0.904	-0.956	33.100	0.034	0.034	0.000	0.000	0.000	0.000
92	B	296	ASP	-1	-0.853	-0.898	36.579	0.047	0.047	0.000	0.000	0.000	0.000
93	B	297	HIS	1	0.801	0.924	33.560	-0.056	-0.056	0.000	0.000	0.000	0.000
94	B	298	SER	0	-0.044	-0.042	34.780	0.003	0.003	0.000	0.000	0.000	0.000
95	B	299	LEU	0	0.019	-0.003	29.698	0.004	0.004	0.000	0.000	0.000	0.000
96	B	300	ASN	0	0.034	0.023	30.252	-0.002	-0.002	0.000	0.000	0.000	0.000
97	B	301	TYR	0	0.070	0.020	31.932	0.006	0.006	0.000	0.000	0.000	0.000
98	B	302	HIS	0	0.030	0.010	29.491	0.005	0.005	0.000	0.000	0.000	0.000
99	B	303	ILE	0	0.086	0.046	26.438	0.005	0.005	0.000	0.000	0.000	0.000
100	B	304	TYR	0	0.009	-0.021	29.097	0.005	0.005	0.000	0.000	0.000	0.000
101	B	305	ARG	1	0.859	0.925	31.126	-0.066	-0.066	0.000	0.000	0.000	0.000
102	B	306	ALA	0	0.010	0.009	26.744	0.002	0.002	0.000	0.000	0.000	0.000
103	B	307	VAL	0	0.043	0.028	28.806	0.006	0.006	0.000	0.000	0.000	0.000
104	B	308	LYS	1	0.924	0.969	29.963	-0.063	-0.063	0.000	0.000	0.000	0.000
105	B	309	LYS	1	0.890	0.950	29.391	-0.088	-0.088	0.000	0.000	0.000	0.000
106	B	310	SER	0	-0.006	-0.027	27.371	0.003	0.003	0.000	0.000	0.000	0.000
107	B	311	LEU	0	0.015	0.011	28.993	0.004	0.004	0.000	0.000	0.000	0.000
108	B	312	TYR	0	-0.049	-0.017	32.270	-0.003	-0.003	0.000	0.000	0.000	0.000
109	B	313	LYS	1	0.836	0.909	25.641	-0.162	-0.162	0.000	0.000	0.000	0.000
110	B	314	PRO	0	0.049	0.027	29.499	0.011	0.011	0.000	0.000	0.000	0.000
111	B	315	SER	0	0.002	-0.004	29.565	0.007	0.007	0.000	0.000	0.000	0.000
112	B	316	ALA	0	-0.047	-0.013	25.303	0.008	0.008	0.000	0.000	0.000	0.000
113	B	317	PHE	0	0.070	0.033	26.205	0.010	0.010	0.000	0.000	0.000	0.000
114	B	318	PHE	0	0.006	-0.005	28.375	0.003	0.003	0.000	0.000	0.000	0.000
115	B	319	LYS	1	0.928	0.961	26.676	-0.160	-0.160	0.000	0.000	0.000	0.000
116	B	320	GLY	0	0.013	0.015	23.862	0.016	0.016	0.000	0.000	0.000	0.000
117	B	321	PHE	0	0.003	0.002	24.172	0.008	0.008	0.000	0.000	0.000	0.000
118	B	322	LEU	0	-0.028	-0.011	26.711	-0.002	-0.002	0.000	0.000	0.000	0.000
119	B	323	PHE	0	0.039	0.006	28.842	-0.006	-0.006	0.000	0.000	0.000	0.000
120	B	324	PRO	0	0.056	0.027	24.375	-0.004	-0.004	0.000	0.000	0.000	0.000
121	B	325	LEU	0	0.031	0.035	26.559	-0.004	-0.004	0.000	0.000	0.000	0.000
122	B	326	VAL	0	-0.078	-0.050	28.422	-0.007	-0.007	0.000	0.000	0.000	0.000
123	B	327	GLU	-1	-0.826	-0.893	28.953	0.130	0.130	0.000	0.000	0.000	0.000
124	B	328	THR	0	-0.042	-0.018	24.773	0.001	0.001	0.000	0.000	0.000	0.000
125	B	329	GLY	0	0.025	0.018	28.057	-0.003	-0.003	0.000	0.000	0.000	0.000
126	B	330	CYS	0	-0.052	-0.002	31.232	-0.003	-0.003	0.000	0.000	0.000	0.000
127	B	331	ASN	0	0.072	0.040	32.078	-0.009	-0.009	0.000	0.000	0.000	0.000
128	B	332	VAL	0	0.049	-0.007	34.699	0.002	0.002	0.000	0.000	0.000	0.000
129	B	333	ARG	1	0.863	0.947	35.721	-0.054	-0.054	0.000	0.000	0.000	0.000
130	B	334	GLU	-1	-0.710	-0.829	29.607	0.102	0.102	0.000	0.000	0.000	0.000
131	B	335	ALA	0	0.004	-0.001	33.759	0.002	0.002	0.000	0.000	0.000	0.000
132	B	336	THR	0	-0.060	-0.043	35.850	-0.001	-0.001	0.000	0.000	0.000	0.000
133	B	337	ILE	0	-0.001	0.017	34.122	-0.001	-0.001	0.000	0.000	0.000	0.000
134	B	338	ALA	0	0.030	0.020	32.515	0.000	0.000	0.000	0.000	0.000	0.000
135	B	339	GLY	0	0.008	0.003	34.411	0.001	0.001	0.000	0.000	0.000	0.000
136	B	340	SER	0	-0.060	-0.044	37.497	-0.002	-0.002	0.000	0.000	0.000	0.000
137	B	341	VAL	0	-0.021	-0.018	33.735	-0.002	-0.002	0.000	0.000	0.000	0.000
138	B	342	LEU	0	0.012	0.005	35.336	0.000	0.000	0.000	0.000	0.000	0.000
139	B	343	ALA	0	0.016	0.013	37.129	-0.001	-0.001	0.000	0.000	0.000	0.000
140	B	344	LYN	0	0.012	0.045	39.204	-0.002	-0.002	0.000	0.000	0.000	0.000
141	B	345	VAL	0	-0.017	0.011	35.864	-0.002	-0.002	0.000	0.000	0.000	0.000
142	B	346	SER	0	-0.006	0.000	39.038	0.000	0.000	0.000	0.000	0.000	0.000
143	B	347	VAL	0	0.020	0.000	36.537	0.005	0.005	0.000	0.000	0.000	0.000
144	B	348	PRO	0	0.025	0.004	37.096	-0.003	-0.003	0.000	0.000	0.000	0.000
145	B	349	ALA	0	0.073	0.033	39.275	0.004	0.004	0.000	0.000	0.000	0.000
146	B	350	LEU	0	0.036	0.046	37.959	0.001	0.001	0.000	0.000	0.000	0.000
147	B	351	HIS	0	0.032	0.004	33.111	0.007	0.007	0.000	0.000	0.000	0.000
148	B	352	SER	0	0.028	0.010	36.795	0.002	0.002	0.000	0.000	0.000	0.000
149	B	353	SER	0	-0.037	-0.028	39.009	0.000	0.000	0.000	0.000	0.000	0.000
150	B	354	ALA	0	0.016	0.011	36.287	0.000	0.000	0.000	0.000	0.000	0.000
151	B	355	ALA	0	-0.011	-0.009	35.171	0.002	0.002	0.000	0.000	0.000	0.000
152	B	356	LEU	0	-0.004	0.003	36.354	0.000	0.000	0.000	0.000	0.000	0.000
153	B	357	SER	0	0.018	-0.037	39.638	-0.002	-0.002	0.000	0.000	0.000	0.000
154	B	358	TYR	0	-0.137	-0.082	30.489	-0.002	-0.002	0.000	0.000	0.000	0.000
155	B	359	LEU	0	-0.004	-0.014	34.646	-0.001	-0.001	0.000	0.000	0.000	0.000
156	B	360	LEU	0	-0.044	-0.024	37.516	-0.003	-0.003	0.000	0.000	0.000	0.000
157	B	361	ARG	1	0.834	0.897	38.377	-0.083	-0.083	0.000	0.000	0.000	0.000
158	B	362	LEU	0	0.017	0.041	33.547	0.000	0.000	0.000	0.000	0.000	0.000
159	B	363	PRO	0	0.042	0.024	36.225	-0.006	-0.006	0.000	0.000	0.000	0.000
160	B	364	PHE	0	-0.015	-0.016	38.999	0.001	0.001	0.000	0.000	0.000	0.000
161	B	365	SER	0	0.086	0.046	36.737	0.000	0.000	0.000	0.000	0.000	0.000
162	B	366	PRO	0	-0.003	0.005	39.984	0.001	0.001	0.000	0.000	0.000	0.000
163	B	367	PRO	0	0.034	0.006	35.876	-0.001	-0.001	0.000	0.000	0.000	0.000
164	B	368	THR	0	0.078	0.026	36.788	0.003	0.003	0.000	0.000	0.000	0.000
165	B	369	THR	0	-0.062	-0.036	37.902	-0.001	-0.001	0.000	0.000	0.000	0.000
166	B	370	VAL	0	-0.003	0.001	38.399	-0.003	-0.003	0.000	0.000	0.000	0.000
167	B	371	PHE	0	0.016	0.009	33.715	-0.001	-0.001	0.000	0.000	0.000	0.000
168	B	372	ILE	0	0.003	0.011	38.698	-0.001	-0.001	0.000	0.000	0.000	0.000
169	B	373	LYS	1	0.744	0.863	41.428	-0.053	-0.053	0.000	0.000	0.000	0.000
170	B	374	ILE	0	0.004	0.002	39.878	-0.002	-0.002	0.000	0.000	0.000	0.000
171	B	375	LEU	0	-0.036	-0.019	37.343	0.000	0.000	0.000	0.000	0.000	0.000
172	B	376	LEU	0	0.000	0.002	41.699	-0.002	-0.002	0.000	0.000	0.000	0.000
173	B	377	ASP	-1	-0.781	-0.875	44.969	0.051	0.051	0.000	0.000	0.000	0.000
174	B	378	LYS	1	0.756	0.881	40.350	-0.071	-0.071	0.000	0.000	0.000	0.000
175	B	379	LYS	1	0.888	0.954	45.484	-0.046	-0.046	0.000	0.000	0.000	0.000
176	B	380	TYR	0	0.054	0.040	41.719	-0.001	-0.001	0.000	0.000	0.000	0.000
177	B	381	ALA	0	0.017	0.018	47.306	-0.001	-0.001	0.000	0.000	0.000	0.000
178	B	382	LEU	0	-0.009	-0.008	44.320	0.004	0.004	0.000	0.000	0.000	0.000
179	B	383	PRO	0	0.031	0.015	43.442	-0.003	-0.003	0.000	0.000	0.000	0.000
180	B	384	TYR	0	0.035	0.009	46.757	0.001	0.001	0.000	0.000	0.000	0.000
181	B	385	GLN	0	0.050	0.027	43.413	0.001	0.001	0.000	0.000	0.000	0.000
182	B	386	THR	0	0.012	0.004	42.486	0.000	0.000	0.000	0.000	0.000	0.000
183	B	387	VAL	0	-0.008	0.003	44.911	0.000	0.000	0.000	0.000	0.000	0.000
184	B	388	ASP	-1	-0.788	-0.851	48.124	0.051	0.051	0.000	0.000	0.000	0.000
185	B	389	ASP	-1	-0.760	-0.835	42.836	0.073	0.073	0.000	0.000	0.000	0.000
186	B	390	CYS	0	-0.066	-0.031	45.557	0.000	0.000	0.000	0.000	0.000	0.000
187	B	391	VAL	0	-0.006	0.001	47.065	-0.001	-0.001	0.000	0.000	0.000	0.000
188	B	392	TYR	0	0.040	0.000	46.763	-0.002	-0.002	0.000	0.000	0.000	0.000
189	B	393	TYR	0	-0.015	-0.005	42.460	-0.001	-0.001	0.000	0.000	0.000	0.000
190	B	394	PHE	0	-0.009	-0.020	46.317	-0.001	-0.001	0.000	0.000	0.000	0.000
191	B	395	MET	0	0.021	0.012	49.535	-0.001	-0.001	0.000	0.000	0.000	0.000
192	B	396	ARG	1	0.847	0.941	41.468	-0.069	-0.069	0.000	0.000	0.000	0.000
193	B	397	PHE	0	-0.054	-0.023	44.910	0.000	0.000	0.000	0.000	0.000	0.000
194	B	398	ARG	1	0.851	0.938	50.163	-0.042	-0.042	0.000	0.000	0.000	0.000
195	B	399	ILE	0	-0.036	-0.016	52.950	0.001	0.001	0.000	0.000	0.000	0.000
196	B	400	LEU	0	0.001	0.009	51.591	0.000	0.000	0.000	0.000	0.000	0.000
197	B	401	ASP	-1	-0.927	-0.960	55.785	0.033	0.033	0.000	0.000	0.000	0.000
198	B	402	ASP	-1	-0.997	-0.992	56.132	0.036	0.036	0.000	0.000	0.000	0.000
199	B	411	ARG	1	1.021	1.019	45.804	-0.048	-0.048	0.000	0.000	0.000	0.000
200	B	412	VAL	0	0.046	0.023	50.630	0.001	0.001	0.000	0.000	0.000	0.000
201	B	413	LEU	0	0.015	0.013	47.977	0.002	0.002	0.000	0.000	0.000	0.000
202	B	414	PRO	0	0.039	0.027	45.188	-0.002	-0.002	0.000	0.000	0.000	0.000
203	B	415	VAL	0	0.054	0.004	48.327	0.001	0.001	0.000	0.000	0.000	0.000
204	B	416	ILE	0	0.000	-0.003	43.462	-0.001	-0.001	0.000	0.000	0.000	0.000
205	B	417	TRP	0	0.033	0.013	46.098	0.000	0.000	0.000	0.000	0.000	0.000
206	B	418	HIS	0	0.023	0.010	47.656	0.000	0.000	0.000	0.000	0.000	0.000
207	B	419	LYS	1	0.957	0.974	49.155	-0.041	-0.041	0.000	0.000	0.000	0.000
208	B	420	ALA	0	0.015	0.018	46.127	0.000	0.000	0.000	0.000	0.000	0.000
209	B	421	PHE	0	0.032	0.009	48.072	0.000	0.000	0.000	0.000	0.000	0.000
210	B	422	LEU	0	-0.015	-0.004	50.930	-0.001	-0.001	0.000	0.000	0.000	0.000
211	B	423	THR	0	-0.057	-0.043	47.850	-0.002	-0.002	0.000	0.000	0.000	0.000
212	B	424	PHE	0	0.015	-0.002	48.935	0.000	0.000	0.000	0.000	0.000	0.000
213	B	425	ALA	0	0.037	0.017	50.886	-0.001	-0.001	0.000	0.000	0.000	0.000
214	B	426	GLN	0	-0.018	-0.011	53.913	0.000	0.000	0.000	0.000	0.000	0.000
215	B	427	ARG	1	0.785	0.895	50.525	-0.050	-0.050	0.000	0.000	0.000	0.000
216	B	428	TYR	0	-0.011	-0.025	48.124	0.000	0.000	0.000	0.000	0.000	0.000
217	B	429	LYS	1	0.842	0.937	53.617	-0.037	-0.037	0.000	0.000	0.000	0.000
218	B	430	ASN	0	0.049	0.020	56.908	-0.002	-0.002	0.000	0.000	0.000	0.000
219	B	431	ASP	-1	-0.835	-0.897	52.824	0.047	0.047	0.000	0.000	0.000	0.000
220	B	432	ILE	0	-0.012	0.007	53.270	0.002	0.002	0.000	0.000	0.000	0.000
221	B	433	THR	0	-0.002	-0.032	55.643	-0.001	-0.001	0.000	0.000	0.000	0.000
222	B	434	GLN	0	0.012	-0.005	58.243	0.000	0.000	0.000	0.000	0.000	0.000
223	B	435	ASP	-1	-0.738	-0.844	58.147	0.038	0.038	0.000	0.000	0.000	0.000
224	B	436	GLN	0	-0.027	-0.023	52.230	0.000	0.000	0.000	0.000	0.000	0.000
225	B	437	ARG	1	0.823	0.897	56.511	-0.036	-0.036	0.000	0.000	0.000	0.000
226	B	438	ASP	-1	-0.858	-0.929	58.691	0.033	0.033	0.000	0.000	0.000	0.000
227	B	439	PHE	0	0.019	-0.005	55.877	0.000	0.000	0.000	0.000	0.000	0.000
228	B	440	LEU	0	-0.049	-0.007	52.332	0.001	0.001	0.000	0.000	0.000	0.000
229	B	441	LEU	0	0.004	-0.009	56.200	0.000	0.000	0.000	0.000	0.000	0.000
230	B	442	GLU	-1	-0.835	-0.909	58.232	0.034	0.034	0.000	0.000	0.000	0.000
231	B	443	THR	0	-0.044	-0.033	52.704	0.000	0.000	0.000	0.000	0.000	0.000
232	B	444	VAL	0	-0.040	-0.030	56.003	0.000	0.000	0.000	0.000	0.000	0.000
233	B	445	ARG	1	0.863	0.928	57.572	-0.032	-0.032	0.000	0.000	0.000	0.000
234	B	446	GLN	0	0.047	0.028	56.958	0.000	0.000	0.000	0.000	0.000	0.000
235	B	447	ARG	1	0.770	0.874	51.467	-0.040	-0.040	0.000	0.000	0.000	0.000
236	B	448	GLY	0	0.010	0.012	54.740	0.001	0.001	0.000	0.000	0.000	0.000
237	B	449	HIS	0	0.003	0.002	54.448	-0.001	-0.001	0.000	0.000	0.000	0.000
238	B	450	LYS	1	0.903	0.928	56.401	-0.028	-0.028	0.000	0.000	0.000	0.000
239	B	451	ASP	-1	-0.852	-0.911	58.699	0.028	0.028	0.000	0.000	0.000	0.000
240	B	452	ILE	0	-0.033	-0.028	53.561	0.000	0.000	0.000	0.000	0.000	0.000
241	B	453	GLY	0	0.026	0.024	57.445	0.001	0.001	0.000	0.000	0.000	0.000
242	B	454	PRO	0	0.010	-0.007	58.565	0.000	0.000	0.000	0.000	0.000	0.000
243	B	455	GLU	-1	-0.819	-0.880	58.342	0.032	0.032	0.000	0.000	0.000	0.000
244	B	456	ILE	0	-0.015	-0.007	54.123	0.000	0.000	0.000	0.000	0.000	0.000
245	B	457	ARG	1	0.968	0.987	57.679	-0.028	-0.028	0.000	0.000	0.000	0.000
246	B	458	ARG	1	0.779	0.860	59.941	-0.033	-0.033	0.000	0.000	0.000	0.000
247	B	459	GLU	-1	-0.794	-0.897	57.451	0.035	0.035	0.000	0.000	0.000	0.000
248	B	460	LEU	0	-0.013	-0.015	55.712	0.000	0.000	0.000	0.000	0.000	0.000
249	B	461	LEU	0	-0.011	-0.004	59.574	0.000	0.000	0.000	0.000	0.000	0.000
250	B	462	ALA	0	-0.033	0.005	62.349	-0.001	-0.001	0.000	0.000	0.000	0.000
251	B	463	GLY	0	-0.019	-0.016	61.008	0.000	0.000	0.000	0.000	0.000	0.000
252	B	464	ALA	0	0.007	0.022	62.077	-0.001	-0.001	0.000	0.000	0.000	0.000
253	B	465	SER	0	-0.011	-0.020	60.014	0.001	0.001	0.000	0.000	0.000	0.000
254	B	466	ARG	1	0.783	0.866	51.984	-0.049	-0.049	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:205:ALA)