FMO DATABASE

FMODB ID: 49R9N

Calculation Name: 3L3P-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3L3P

Chain ID: A

ChEMBL ID:

UniProt ID: Q8VSC3

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	266
LigandResidueName
LigandFragmentNumber	0
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3085787.931657
FMO2-HF: Nuclear repulsion	2979481.06539
FMO2-HF: Total energy	-106306.866268
FMO2-MP2: Total energy	-106618.478759

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:253:SER)

Summations of interaction energy for fragment #1(A:253:SER)

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.
-44.338	-48.495	37.099	-18.547	-14.395	-0.103

Interaction energy analysis for fragmet #1(A:253:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.047 / q_NPA : -0.051

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	255	ALA	0	-0.014	-0.004	2.767	-4.098	-0.603	0.947	-2.039	-2.403	0.014
4	A	256	ASP	-1	-0.898	-0.924	1.598	-37.257	-48.117	32.901	-13.640	-8.402	-0.082
5	A	257	ALA	0	0.048	0.023	3.852	1.112	1.584	0.004	-0.161	-0.315	0.000
6	A	258	VAL	0	-0.005	0.000	5.609	0.710	0.710	0.000	0.000	0.000	0.000
7	A	259	THR	0	-0.020	-0.028	6.659	0.139	0.139	0.000	0.000	0.000	0.000
8	A	260	ALA	0	0.030	0.024	8.246	0.173	0.173	0.000	0.000	0.000	0.000
9	A	261	TRP	0	-0.024	0.003	10.081	0.307	0.307	0.000	0.000	0.000	0.000
10	A	262	PHE	0	-0.043	-0.021	11.811	0.144	0.144	0.000	0.000	0.000	0.000
11	A	263	PRO	0	-0.009	-0.008	14.224	-0.048	-0.048	0.000	0.000	0.000	0.000
12	A	264	GLU	-1	-0.823	-0.917	14.582	-0.316	-0.316	0.000	0.000	0.000	0.000
13	A	265	ASN	0	-0.119	-0.068	15.166	0.008	0.008	0.000	0.000	0.000	0.000
14	A	266	LYS	1	0.853	0.914	15.012	0.157	0.157	0.000	0.000	0.000	0.000
15	A	267	GLN	0	-0.014	0.011	10.225	0.061	0.061	0.000	0.000	0.000	0.000
16	A	268	SER	0	0.017	0.019	9.938	0.012	0.012	0.000	0.000	0.000	0.000
17	A	269	ASP	-1	-0.881	-0.947	10.834	0.071	0.071	0.000	0.000	0.000	0.000
18	A	270	VAL	0	0.034	0.011	10.122	0.103	0.103	0.000	0.000	0.000	0.000
19	A	271	SER	0	-0.003	0.011	5.713	0.008	0.008	0.000	0.000	0.000	0.000
20	A	272	GLN	0	-0.046	-0.045	7.328	0.441	0.441	0.000	0.000	0.000	0.000
21	A	273	ILE	0	-0.065	-0.027	9.700	0.068	0.068	0.000	0.000	0.000	0.000
22	A	274	TRP	0	0.029	-0.007	7.159	-0.063	-0.063	0.000	0.000	0.000	0.000
23	A	275	HIS	0	-0.021	-0.002	3.391	-1.080	-0.287	0.033	-0.319	-0.506	0.002
24	A	276	ALA	0	-0.082	-0.030	6.997	-0.189	-0.189	0.000	0.000	0.000	0.000
25	A	277	PHE	0	-0.023	-0.024	8.315	-0.112	-0.112	0.000	0.000	0.000	0.000
26	A	278	GLU	-1	-0.813	-0.912	2.371	-2.383	-0.440	3.214	-2.388	-2.769	-0.037
27	A	279	HIS	0	-0.039	-0.021	6.001	-0.172	-0.172	0.000	0.000	0.000	0.000
28	A	280	GLU	-1	-0.811	-0.856	9.144	0.121	0.121	0.000	0.000	0.000	0.000
29	A	281	GLU	-1	-0.898	-0.955	10.820	0.047	0.047	0.000	0.000	0.000	0.000
30	A	282	HIS	0	0.011	-0.015	11.686	-0.037	-0.037	0.000	0.000	0.000	0.000
31	A	283	ALA	0	0.009	0.035	7.112	-0.101	-0.101	0.000	0.000	0.000	0.000
32	A	284	ASN	0	-0.022	-0.014	6.088	-0.176	-0.176	0.000	0.000	0.000	0.000
33	A	285	THR	0	0.046	0.023	7.164	-0.082	-0.082	0.000	0.000	0.000	0.000
34	A	286	PHE	0	0.042	0.011	9.351	-0.079	-0.079	0.000	0.000	0.000	0.000
35	A	287	SER	0	-0.017	-0.025	4.810	0.024	0.024	0.000	0.000	0.000	0.000
36	A	288	ALA	0	0.067	0.032	6.886	-0.132	-0.132	0.000	0.000	0.000	0.000
37	A	289	PHE	0	-0.026	-0.009	8.217	0.098	0.098	0.000	0.000	0.000	0.000
38	A	290	LEU	0	-0.042	-0.022	8.342	0.115	0.115	0.000	0.000	0.000	0.000
39	A	291	ASP	-1	-0.898	-0.953	5.766	-2.466	-2.466	0.000	0.000	0.000	0.000
40	A	292	ARG	1	0.673	0.729	9.052	0.493	0.493	0.000	0.000	0.000	0.000
41	A	293	LEU	0	-0.050	-0.005	12.366	0.102	0.102	0.000	0.000	0.000	0.000
42	A	294	SER	0	-0.045	-0.037	11.655	0.060	0.060	0.000	0.000	0.000	0.000
43	A	295	ASP	-1	-0.900	-0.935	13.545	-0.449	-0.449	0.000	0.000	0.000	0.000
44	A	296	THR	0	-0.096	-0.032	15.721	0.076	0.076	0.000	0.000	0.000	0.000
45	A	297	VAL	0	0.001	-0.011	18.717	0.012	0.012	0.000	0.000	0.000	0.000
46	A	298	SER	0	-0.052	-0.022	20.183	0.038	0.038	0.000	0.000	0.000	0.000
47	A	299	ALA	0	0.063	0.031	23.115	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	300	ARG	1	0.821	0.878	26.307	0.157	0.157	0.000	0.000	0.000	0.000
49	A	301	ASN	0	-0.007	0.017	24.586	0.013	0.013	0.000	0.000	0.000	0.000
50	A	302	THR	0	0.099	0.045	20.600	0.008	0.008	0.000	0.000	0.000	0.000
51	A	303	SER	0	-0.041	-0.031	22.700	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	304	GLY	0	-0.002	0.012	22.987	0.019	0.019	0.000	0.000	0.000	0.000
53	A	305	PHE	0	0.004	0.000	17.986	0.007	0.007	0.000	0.000	0.000	0.000
54	A	306	ARG	1	0.912	0.951	14.154	0.510	0.510	0.000	0.000	0.000	0.000
55	A	307	GLU	-1	-0.817	-0.914	17.412	-0.270	-0.270	0.000	0.000	0.000	0.000
56	A	308	GLN	0	-0.044	-0.022	19.844	0.014	0.014	0.000	0.000	0.000	0.000
57	A	309	VAL	0	0.020	0.018	14.635	0.030	0.030	0.000	0.000	0.000	0.000
58	A	310	ALA	0	0.043	0.024	15.104	0.008	0.008	0.000	0.000	0.000	0.000
59	A	311	ALA	0	-0.011	-0.006	16.155	0.043	0.043	0.000	0.000	0.000	0.000
60	A	312	TRP	0	-0.013	-0.001	14.329	0.044	0.044	0.000	0.000	0.000	0.000
61	A	313	LEU	0	0.085	0.042	11.618	0.043	0.043	0.000	0.000	0.000	0.000
62	A	314	GLU	-1	-0.833	-0.900	14.616	-0.057	-0.057	0.000	0.000	0.000	0.000
63	A	315	LYS	1	0.798	0.886	16.498	0.139	0.139	0.000	0.000	0.000	0.000
64	A	316	LEU	0	0.020	0.019	14.250	0.025	0.025	0.000	0.000	0.000	0.000
65	A	317	SER	0	-0.014	-0.002	13.905	0.045	0.045	0.000	0.000	0.000	0.000
66	A	318	ALA	0	-0.058	-0.021	14.929	0.030	0.030	0.000	0.000	0.000	0.000
67	A	319	SER	0	-0.034	-0.013	18.592	0.015	0.015	0.000	0.000	0.000	0.000
68	A	320	ALA	0	0.081	0.025	16.694	-0.011	-0.011	0.000	0.000	0.000	0.000
69	A	321	GLU	-1	-0.946	-0.957	17.651	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	322	LEU	0	-0.012	-0.014	19.150	-0.010	-0.010	0.000	0.000	0.000	0.000
71	A	323	ARG	1	0.771	0.870	11.767	-0.130	-0.130	0.000	0.000	0.000	0.000
72	A	324	GLN	0	0.031	0.010	15.611	-0.018	-0.018	0.000	0.000	0.000	0.000
73	A	325	GLN	0	0.007	0.007	17.072	-0.010	-0.010	0.000	0.000	0.000	0.000
74	A	326	SER	0	-0.042	-0.038	15.935	-0.017	-0.017	0.000	0.000	0.000	0.000
75	A	327	PHE	0	-0.045	-0.029	10.124	-0.062	-0.062	0.000	0.000	0.000	0.000
76	A	328	ALA	0	0.043	0.025	14.208	-0.016	-0.016	0.000	0.000	0.000	0.000
77	A	329	VAL	0	-0.014	-0.006	17.063	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	330	ALA	0	-0.005	-0.003	13.384	-0.011	-0.011	0.000	0.000	0.000	0.000
79	A	331	ALA	0	-0.024	-0.004	14.279	-0.023	-0.023	0.000	0.000	0.000	0.000
80	A	332	ASP	-1	-0.931	-0.952	15.115	-0.073	-0.073	0.000	0.000	0.000	0.000
81	A	333	ALA	0	0.017	0.004	17.265	0.005	0.005	0.000	0.000	0.000	0.000
82	A	334	THR	0	-0.023	-0.035	12.362	-0.023	-0.023	0.000	0.000	0.000	0.000
83	A	335	GLU	-1	-0.940	-0.959	15.754	0.008	0.008	0.000	0.000	0.000	0.000
84	A	336	SER	0	0.030	-0.004	17.549	0.015	0.015	0.000	0.000	0.000	0.000
85	A	337	CYM	-1	-0.746	-0.762	16.805	-0.189	-0.189	0.000	0.000	0.000	0.000
86	A	338	GLU	-1	-0.955	-0.985	13.763	0.004	0.004	0.000	0.000	0.000	0.000
87	A	339	ASP	-1	-0.820	-0.908	18.134	-0.011	-0.011	0.000	0.000	0.000	0.000
88	A	340	ARG	1	0.817	0.882	21.588	0.072	0.072	0.000	0.000	0.000	0.000
89	A	341	VAL	0	-0.042	0.002	17.801	0.004	0.004	0.000	0.000	0.000	0.000
90	A	342	ALA	0	-0.021	-0.016	21.129	0.010	0.010	0.000	0.000	0.000	0.000
91	A	343	LEU	0	-0.021	0.001	23.116	0.006	0.006	0.000	0.000	0.000	0.000
92	A	344	THR	0	0.003	-0.026	23.566	0.001	0.001	0.000	0.000	0.000	0.000
93	A	345	TRP	0	-0.021	-0.006	24.304	0.001	0.001	0.000	0.000	0.000	0.000
94	A	346	ASN	0	0.022	-0.001	26.035	0.007	0.007	0.000	0.000	0.000	0.000
95	A	347	ASN	0	0.010	0.008	28.889	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	348	LEU	0	0.017	0.018	24.979	0.000	0.000	0.000	0.000	0.000	0.000
97	A	349	ARG	1	0.822	0.894	29.186	-0.011	-0.011	0.000	0.000	0.000	0.000
98	A	350	LYS	1	0.994	0.994	31.247	0.024	0.024	0.000	0.000	0.000	0.000
99	A	351	THR	0	-0.052	-0.046	31.946	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	352	LEU	0	-0.024	-0.008	31.361	0.000	0.000	0.000	0.000	0.000	0.000
101	A	353	LEU	0	0.010	0.006	33.988	0.001	0.001	0.000	0.000	0.000	0.000
102	A	354	VAL	0	-0.004	-0.004	37.060	0.000	0.000	0.000	0.000	0.000	0.000
103	A	355	HIS	0	-0.047	-0.021	36.114	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	356	GLN	0	0.015	-0.001	35.788	0.001	0.001	0.000	0.000	0.000	0.000
105	A	357	ALA	0	-0.019	0.003	39.207	0.001	0.001	0.000	0.000	0.000	0.000
106	A	358	SER	0	-0.069	-0.040	40.672	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	359	GLU	-1	-0.883	-0.932	39.346	-0.014	-0.014	0.000	0.000	0.000	0.000
108	A	360	GLY	0	0.013	-0.009	42.643	0.000	0.000	0.000	0.000	0.000	0.000
109	A	361	LEU	0	-0.111	-0.043	39.033	0.001	0.001	0.000	0.000	0.000	0.000
110	A	362	PHE	0	0.042	-0.004	39.545	0.002	0.002	0.000	0.000	0.000	0.000
111	A	363	ASP	-1	-0.795	-0.850	45.353	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	364	ASN	0	-0.031	-0.020	48.672	0.000	0.000	0.000	0.000	0.000	0.000
113	A	365	ASP	-1	-0.863	-0.917	45.201	0.009	0.009	0.000	0.000	0.000	0.000
114	A	366	THR	0	0.045	0.006	46.305	0.000	0.000	0.000	0.000	0.000	0.000
115	A	367	GLY	0	-0.010	0.007	47.387	0.000	0.000	0.000	0.000	0.000	0.000
116	A	368	ALA	0	0.003	-0.007	42.051	0.000	0.000	0.000	0.000	0.000	0.000
117	A	369	LEU	0	0.002	0.009	41.934	0.000	0.000	0.000	0.000	0.000	0.000
118	A	370	LEU	0	0.034	0.017	43.044	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	371	SER	0	-0.024	-0.013	41.660	0.000	0.000	0.000	0.000	0.000	0.000
120	A	372	LEU	0	-0.034	-0.022	37.041	0.001	0.001	0.000	0.000	0.000	0.000
121	A	373	GLY	0	0.035	0.019	39.133	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	374	ARG	1	0.876	0.921	41.121	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	375	GLU	-1	-0.788	-0.859	34.554	0.016	0.016	0.000	0.000	0.000	0.000
124	A	376	MET	0	-0.008	-0.007	33.998	0.000	0.000	0.000	0.000	0.000	0.000
125	A	377	PHE	0	0.044	0.030	37.571	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	378	ARG	1	0.767	0.834	38.231	-0.012	-0.012	0.000	0.000	0.000	0.000
127	A	379	LEU	0	-0.008	-0.003	32.070	0.001	0.001	0.000	0.000	0.000	0.000
128	A	380	GLU	-1	-0.838	-0.914	35.448	-0.015	-0.015	0.000	0.000	0.000	0.000
129	A	381	ILE	0	-0.005	-0.005	37.458	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	382	LEU	0	-0.015	-0.016	33.214	0.001	0.001	0.000	0.000	0.000	0.000
131	A	383	GLU	-1	-0.887	-0.927	33.028	-0.027	-0.027	0.000	0.000	0.000	0.000
132	A	384	ASP	-1	-0.854	-0.900	35.293	-0.014	-0.014	0.000	0.000	0.000	0.000
133	A	385	ILE	0	-0.115	-0.053	35.847	0.000	0.000	0.000	0.000	0.000	0.000
134	A	386	ALA	0	-0.003	-0.006	32.826	0.002	0.002	0.000	0.000	0.000	0.000
135	A	387	ARG	1	0.872	0.929	32.257	0.029	0.029	0.000	0.000	0.000	0.000
136	A	388	ASP	-1	-0.822	-0.891	36.343	-0.010	-0.010	0.000	0.000	0.000	0.000
137	A	389	LYS	1	0.731	0.846	34.839	0.005	0.005	0.000	0.000	0.000	0.000
138	A	390	VAL	0	-0.084	-0.058	32.493	0.001	0.001	0.000	0.000	0.000	0.000
139	A	398	GLU	-1	-0.842	-0.899	26.037	-0.025	-0.025	0.000	0.000	0.000	0.000
140	A	399	ILE	0	-0.060	-0.036	26.663	0.007	0.007	0.000	0.000	0.000	0.000
141	A	400	GLU	-1	-0.686	-0.802	23.464	-0.040	-0.040	0.000	0.000	0.000	0.000
142	A	401	VAL	0	-0.036	-0.017	26.301	0.010	0.010	0.000	0.000	0.000	0.000
143	A	402	TYR	0	-0.037	-0.035	28.609	0.005	0.005	0.000	0.000	0.000	0.000
144	A	403	LEU	0	0.022	0.031	23.513	0.006	0.006	0.000	0.000	0.000	0.000
145	A	404	ALA	0	0.025	0.017	27.471	0.009	0.009	0.000	0.000	0.000	0.000
146	A	405	PHE	0	-0.007	-0.019	28.430	0.006	0.006	0.000	0.000	0.000	0.000
147	A	406	GLN	0	0.056	0.033	27.094	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	407	THR	0	-0.050	-0.033	25.962	0.005	0.005	0.000	0.000	0.000	0.000
149	A	408	MET	0	-0.059	-0.036	28.155	0.005	0.005	0.000	0.000	0.000	0.000
150	A	409	LEU	0	-0.048	-0.026	31.487	0.001	0.001	0.000	0.000	0.000	0.000
151	A	410	ALA	0	0.023	0.029	30.818	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	411	GLU	-1	-0.861	-0.918	32.960	0.034	0.034	0.000	0.000	0.000	0.000
153	A	412	LYS	1	0.814	0.895	35.300	-0.033	-0.033	0.000	0.000	0.000	0.000
154	A	413	LEU	0	-0.010	-0.004	36.971	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	414	GLN	0	-0.042	-0.002	37.047	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	415	LEU	0	0.042	0.036	32.866	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	416	SER	0	-0.035	-0.013	31.485	0.005	0.005	0.000	0.000	0.000	0.000
158	A	417	THR	0	-0.055	-0.032	27.331	0.000	0.000	0.000	0.000	0.000	0.000
159	A	427	VAL	0	0.004	-0.015	28.327	0.001	0.001	0.000	0.000	0.000	0.000
160	A	428	SER	0	-0.052	-0.028	24.856	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	429	GLY	0	0.062	0.050	26.926	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	430	VAL	0	0.011	0.007	28.892	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	431	THR	0	-0.036	-0.038	32.736	0.005	0.005	0.000	0.000	0.000	0.000
164	A	432	ALA	0	0.005	-0.009	35.639	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	433	ASN	0	-0.022	-0.025	36.750	0.001	0.001	0.000	0.000	0.000	0.000
166	A	434	ASP	-1	-0.782	-0.877	36.596	0.011	0.011	0.000	0.000	0.000	0.000
167	A	435	LEU	0	0.015	0.012	33.333	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	436	ARG	1	0.734	0.838	37.470	-0.022	-0.022	0.000	0.000	0.000	0.000
169	A	437	THR	0	0.024	0.004	41.219	0.000	0.000	0.000	0.000	0.000	0.000
170	A	438	ALA	0	0.045	0.029	38.066	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	439	GLU	-1	-0.743	-0.844	39.613	0.020	0.020	0.000	0.000	0.000	0.000
172	A	440	ALA	0	-0.017	-0.012	41.001	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	441	MET	0	-0.009	-0.004	41.467	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	442	VAL	0	0.023	0.021	39.306	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	443	ARG	1	0.777	0.879	42.079	-0.011	-0.011	0.000	0.000	0.000	0.000
176	A	444	SER	0	-0.011	0.003	45.638	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	445	ARG	1	0.841	0.862	42.601	0.006	0.006	0.000	0.000	0.000	0.000
178	A	446	GLU	-1	-0.757	-0.829	43.787	0.007	0.007	0.000	0.000	0.000	0.000
179	A	447	GLU	-1	-1.029	-1.015	46.308	0.005	0.005	0.000	0.000	0.000	0.000
180	A	448	ASN	0	-0.100	-0.054	49.344	0.000	0.000	0.000	0.000	0.000	0.000
181	A	449	GLU	-1	-0.775	-0.864	46.219	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	450	PHE	0	-0.059	-0.003	43.690	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	451	THR	0	0.033	0.003	47.423	0.000	0.000	0.000	0.000	0.000	0.000
184	A	452	ASP	-1	-0.794	-0.866	50.141	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	453	TRP	0	-0.067	-0.029	39.959	0.000	0.000	0.000	0.000	0.000	0.000
186	A	454	PHE	0	-0.009	-0.013	44.368	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	455	SER	0	-0.015	-0.028	46.569	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	456	LEU	0	-0.024	0.001	46.575	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	457	TRP	0	0.012	0.025	38.879	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	458	GLY	0	0.010	-0.010	41.806	0.001	0.001	0.000	0.000	0.000	0.000
191	A	459	PRO	0	-0.011	-0.016	39.585	0.000	0.000	0.000	0.000	0.000	0.000
192	A	460	TRP	0	0.017	0.004	42.363	0.001	0.001	0.000	0.000	0.000	0.000
193	A	461	HIS	0	0.002	-0.017	45.669	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	462	ALA	0	-0.052	-0.005	43.789	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	463	VAL	0	0.053	0.018	45.478	0.000	0.000	0.000	0.000	0.000	0.000
196	A	464	LEU	0	-0.018	-0.003	47.850	0.000	0.000	0.000	0.000	0.000	0.000
197	A	465	LYS	1	0.815	0.918	47.442	0.015	0.015	0.000	0.000	0.000	0.000
198	A	466	ARG	1	0.737	0.862	45.964	0.008	0.008	0.000	0.000	0.000	0.000
199	A	467	THR	0	-0.049	-0.040	50.905	0.000	0.000	0.000	0.000	0.000	0.000
200	A	468	GLU	-1	-0.851	-0.920	53.116	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	469	ALA	0	0.027	0.020	54.621	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	470	ASP	-1	-0.910	-0.956	55.671	-0.008	-0.008	0.000	0.000	0.000	0.000
203	A	471	ARG	1	0.787	0.863	57.398	0.004	0.004	0.000	0.000	0.000	0.000
204	A	472	TRP	0	0.033	0.015	50.110	0.000	0.000	0.000	0.000	0.000	0.000
205	A	473	ALA	0	-0.014	-0.010	55.771	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	474	GLN	0	-0.013	-0.014	58.361	0.000	0.000	0.000	0.000	0.000	0.000
207	A	475	ALA	0	0.014	0.009	56.031	0.000	0.000	0.000	0.000	0.000	0.000
208	A	476	GLU	-1	-0.769	-0.885	53.277	-0.016	-0.016	0.000	0.000	0.000	0.000
209	A	477	GLU	-1	-0.970	-0.981	56.957	-0.012	-0.012	0.000	0.000	0.000	0.000
210	A	478	GLN	0	-0.019	0.001	60.233	0.000	0.000	0.000	0.000	0.000	0.000
211	A	479	LYS	1	0.800	0.905	52.476	0.016	0.016	0.000	0.000	0.000	0.000
212	A	480	TYR	0	-0.037	-0.017	57.402	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	481	GLU	-1	-0.898	-0.934	60.454	-0.011	-0.011	0.000	0.000	0.000	0.000
214	A	482	MET	0	0.018	0.015	60.517	0.000	0.000	0.000	0.000	0.000	0.000
215	A	483	LEU	0	-0.035	-0.026	56.707	0.000	0.000	0.000	0.000	0.000	0.000
216	A	484	GLU	-1	-0.967	-0.985	60.587	-0.015	-0.015	0.000	0.000	0.000	0.000
217	A	485	ASN	0	-0.089	-0.053	63.843	0.000	0.000	0.000	0.000	0.000	0.000
218	A	486	GLU	-1	-0.821	-0.899	63.431	-0.011	-0.011	0.000	0.000	0.000	0.000
219	A	487	TYR	0	-0.053	-0.012	57.125	0.000	0.000	0.000	0.000	0.000	0.000
220	A	488	PRO	0	0.014	0.003	61.969	0.000	0.000	0.000	0.000	0.000	0.000
221	A	489	GLN	0	-0.063	-0.035	63.842	0.000	0.000	0.000	0.000	0.000	0.000
222	A	490	ARG	1	0.854	0.897	62.046	0.011	0.011	0.000	0.000	0.000	0.000
223	A	491	VAL	0	0.010	0.016	59.329	0.000	0.000	0.000	0.000	0.000	0.000
224	A	492	ALA	0	0.022	0.016	62.006	0.000	0.000	0.000	0.000	0.000	0.000
225	A	493	ASP	-1	-0.861	-0.923	65.181	-0.012	-0.012	0.000	0.000	0.000	0.000
226	A	494	ARG	1	0.883	0.931	58.889	0.014	0.014	0.000	0.000	0.000	0.000
227	A	495	LEU	0	0.015	0.018	60.405	0.000	0.000	0.000	0.000	0.000	0.000
228	A	496	LYS	1	0.899	0.955	63.446	0.012	0.012	0.000	0.000	0.000	0.000
229	A	497	ALA	0	-0.094	-0.058	65.934	0.000	0.000	0.000	0.000	0.000	0.000
230	A	498	SER	0	-0.012	-0.011	61.999	0.000	0.000	0.000	0.000	0.000	0.000
231	A	499	GLY	0	-0.044	-0.006	64.237	0.000	0.000	0.000	0.000	0.000	0.000
232	A	500	LEU	0	-0.008	-0.004	59.529	0.000	0.000	0.000	0.000	0.000	0.000
233	A	501	SER	0	-0.024	-0.021	62.480	0.000	0.000	0.000	0.000	0.000	0.000
234	A	502	GLY	0	-0.019	-0.026	62.870	0.000	0.000	0.000	0.000	0.000	0.000
235	A	503	ASP	-1	-0.894	-0.928	56.874	-0.024	-0.024	0.000	0.000	0.000	0.000
236	A	504	ALA	0	0.028	0.005	55.700	0.000	0.000	0.000	0.000	0.000	0.000
237	A	505	ASP	-1	-0.823	-0.892	52.298	-0.028	-0.028	0.000	0.000	0.000	0.000
238	A	506	ALA	0	0.003	0.008	54.544	0.000	0.000	0.000	0.000	0.000	0.000
239	A	507	GLU	-1	-0.926	-0.970	57.200	-0.020	-0.020	0.000	0.000	0.000	0.000
240	A	508	ARG	1	0.811	0.877	51.559	0.028	0.028	0.000	0.000	0.000	0.000
241	A	509	GLU	-1	-0.955	-0.956	51.941	-0.021	-0.021	0.000	0.000	0.000	0.000
242	A	510	ALA	0	-0.017	-0.011	53.554	0.001	0.001	0.000	0.000	0.000	0.000
243	A	511	GLY	0	0.028	0.002	56.276	0.001	0.001	0.000	0.000	0.000	0.000
244	A	512	ALA	0	0.020	-0.008	50.637	0.000	0.000	0.000	0.000	0.000	0.000
245	A	513	GLN	0	-0.008	0.006	52.325	0.001	0.001	0.000	0.000	0.000	0.000
246	A	514	VAL	0	0.006	0.004	54.129	0.001	0.001	0.000	0.000	0.000	0.000
247	A	515	MET	0	0.006	0.017	53.001	0.001	0.001	0.000	0.000	0.000	0.000
248	A	516	ARG	1	0.982	1.001	48.301	0.019	0.019	0.000	0.000	0.000	0.000
249	A	517	GLU	-1	-0.939	-0.963	52.286	-0.012	-0.012	0.000	0.000	0.000	0.000
250	A	518	THR	0	-0.036	-0.033	55.127	0.001	0.001	0.000	0.000	0.000	0.000
251	A	519	GLU	-1	-0.871	-0.940	50.940	-0.017	-0.017	0.000	0.000	0.000	0.000
252	A	520	GLN	0	-0.009	-0.014	49.705	0.001	0.001	0.000	0.000	0.000	0.000
253	A	521	GLN	0	-0.023	-0.019	53.246	0.001	0.001	0.000	0.000	0.000	0.000
254	A	522	ILE	0	-0.008	0.002	56.152	0.001	0.001	0.000	0.000	0.000	0.000
255	A	523	TYR	0	-0.003	-0.037	51.248	0.000	0.000	0.000	0.000	0.000	0.000
256	A	524	ARG	1	0.758	0.854	53.460	0.005	0.005	0.000	0.000	0.000	0.000
257	A	525	GLN	0	-0.056	-0.037	54.634	0.001	0.001	0.000	0.000	0.000	0.000
258	A	526	LEU	0	0.018	0.010	53.864	0.001	0.001	0.000	0.000	0.000	0.000
259	A	527	THR	0	0.017	-0.001	51.134	0.001	0.001	0.000	0.000	0.000	0.000
260	A	528	ASP	-1	-0.812	-0.877	53.926	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	529	GLU	-1	-0.890	-0.935	56.696	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	530	VAL	0	-0.033	-0.012	53.589	0.001	0.001	0.000	0.000	0.000	0.000
263	A	531	LEU	0	-0.002	-0.008	51.167	0.001	0.001	0.000	0.000	0.000	0.000
264	A	532	ALA	0	-0.023	0.008	55.125	0.001	0.001	0.000	0.000	0.000	0.000
265	A	533	LEU	0	-0.038	-0.015	57.697	0.001	0.001	0.000	0.000	0.000	0.000
266	A	534	ARG	1	0.808	0.916	52.468	-0.002	-0.002	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:253:SER)