FMO DATABASE

FMODB ID: 2J77R

Calculation Name: 3EC3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3EC3

Chain ID: A

ChEMBL ID:

UniProt ID: P38659

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	OptH
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	231
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2836707.879234
FMO2-HF: Nuclear repulsion	2745531.323981
FMO2-HF: Total energy	-91176.555253
FMO2-MP2: Total energy	-91445.823054

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:282:SER)

Summations of interaction energy for fragment #1(A:282: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.
0.876	2.412	0.002	-0.432	-1.104	0

Interaction energy analysis for fragmet #1(A:282:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.040 / q_NPA : -0.002

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].
3	A	284	PRO	0	0.014	0.016	3.781	0.069	1.070	-0.009	-0.278	-0.713
4	A	285	SER	0	-0.022	0.002	6.148	0.436	0.436	0.000	0.000	0.000
5	A	286	LYS	1	0.940	0.952	7.468	0.266	0.266	0.000	0.000	0.000
6	A	287	GLU	-1	-0.915	-0.960	8.641	0.025	0.025	0.000	0.000	0.000
7	A	288	ILE	0	-0.045	-0.016	11.532	0.017	0.017	0.000	0.000	0.000
8	A	289	LEU	0	0.017	0.005	13.838	0.010	0.010	0.000	0.000	0.000
9	A	290	THR	0	0.016	-0.001	16.923	0.004	0.004	0.000	0.000	0.000
10	A	291	LEU	0	0.060	0.010	19.973	-0.011	-0.011	0.000	0.000	0.000
11	A	292	LYS	1	0.957	0.971	22.480	0.021	0.021	0.000	0.000	0.000
12	A	293	GLN	0	0.061	0.055	14.255	0.012	0.012	0.000	0.000	0.000
13	A	294	VAL	0	0.019	0.010	19.076	-0.008	-0.008	0.000	0.000	0.000
14	A	295	GLN	0	-0.079	-0.066	20.487	0.002	0.002	0.000	0.000	0.000
15	A	296	GLU	-1	-0.849	-0.930	19.015	-0.073	-0.073	0.000	0.000	0.000
16	A	297	PHE	0	0.001	0.003	14.601	-0.006	-0.006	0.000	0.000	0.000
17	A	298	LEU	0	-0.071	-0.034	20.345	0.003	0.003	0.000	0.000	0.000
18	A	299	LYS	1	0.883	0.958	23.686	0.061	0.061	0.000	0.000	0.000
19	A	300	ASP	-1	-0.863	-0.919	21.884	-0.056	-0.056	0.000	0.000	0.000
20	A	301	GLY	0	-0.075	-0.021	20.765	-0.001	-0.001	0.000	0.000	0.000
21	A	302	ASP	-1	-0.888	-0.948	20.083	-0.075	-0.075	0.000	0.000	0.000
22	A	303	ASH	0	-0.153	-0.175	18.059	0.000	0.000	0.000	0.000	0.000
23	A	304	VAL	0	-0.003	-0.004	18.530	-0.002	-0.002	0.000	0.000	0.000
24	A	305	VAL	0	-0.015	-0.007	17.772	-0.014	-0.014	0.000	0.000	0.000
25	A	306	ILE	0	0.002	0.003	15.357	0.012	0.012	0.000	0.000	0.000
26	A	307	LEU	0	-0.019	-0.011	15.322	-0.029	-0.029	0.000	0.000	0.000
27	A	308	GLY	0	0.025	0.013	15.425	0.016	0.016	0.000	0.000	0.000
28	A	309	VAL	0	-0.023	-0.013	16.673	0.005	0.005	0.000	0.000	0.000
29	A	310	PHE	0	-0.003	0.006	16.266	-0.002	-0.002	0.000	0.000	0.000
30	A	311	GLN	0	0.016	-0.018	19.253	0.022	0.022	0.000	0.000	0.000
31	A	312	GLY	0	0.012	0.003	17.522	0.020	0.020	0.000	0.000	0.000
32	A	313	VAL	0	0.008	0.004	11.720	-0.027	-0.027	0.000	0.000	0.000
33	A	314	GLY	0	0.016	0.012	13.558	-0.029	-0.029	0.000	0.000	0.000
34	A	315	ASP	-1	-0.859	-0.920	16.102	-0.126	-0.126	0.000	0.000	0.000
35	A	316	PRO	0	0.061	0.016	16.650	-0.033	-0.033	0.000	0.000	0.000
36	A	317	GLY	0	0.026	0.019	17.310	-0.025	-0.025	0.000	0.000	0.000
37	A	318	TYR	0	-0.005	0.003	10.114	-0.070	-0.070	0.000	0.000	0.000
38	A	319	LEU	0	-0.020	-0.008	12.012	-0.078	-0.078	0.000	0.000	0.000
39	A	320	GLN	0	0.006	0.000	12.773	-0.094	-0.094	0.000	0.000	0.000
40	A	321	TYR	0	-0.063	-0.055	12.732	-0.023	-0.023	0.000	0.000	0.000
41	A	322	GLN	0	0.000	-0.011	7.876	-0.225	-0.225	0.000	0.000	0.000
42	A	323	ASP	-1	-0.932	-0.948	9.328	-0.588	-0.588	0.000	0.000	0.000
43	A	324	ALA	0	0.013	-0.010	11.156	0.015	0.015	0.000	0.000	0.000
44	A	325	ALA	0	-0.011	-0.009	10.095	0.032	0.032	0.000	0.000	0.000
45	A	326	ASN	0	-0.024	-0.022	6.003	-0.054	-0.054	0.000	0.000	0.000
46	A	327	THR	0	-0.048	-0.016	8.277	0.180	0.180	0.000	0.000	0.000
47	A	328	LEU	0	0.009	0.010	11.335	0.068	0.068	0.000	0.000	0.000
48	A	329	ARG	1	0.872	0.945	3.595	0.803	1.338	0.011	-0.154	-0.391
49	A	330	GLU	-1	-0.977	-0.981	10.201	0.116	0.116	0.000	0.000	0.000
50	A	331	ASP	-1	-0.905	-0.960	12.327	-0.077	-0.077	0.000	0.000	0.000
51	A	332	TYR	0	0.021	0.012	13.613	0.005	0.005	0.000	0.000	0.000
52	A	333	LYS	1	0.917	0.962	9.177	0.215	0.215	0.000	0.000	0.000
53	A	334	PHE	0	0.087	0.039	10.270	0.010	0.010	0.000	0.000	0.000
54	A	335	HIS	0	0.005	0.005	10.403	-0.078	-0.078	0.000	0.000	0.000
55	A	336	HIS	0	-0.009	-0.004	9.156	0.061	0.061	0.000	0.000	0.000
56	A	337	THR	0	0.024	0.006	13.903	0.032	0.032	0.000	0.000	0.000
57	A	338	PHE	0	0.078	0.037	13.156	-0.012	-0.012	0.000	0.000	0.000
58	A	339	SER	0	0.002	0.026	18.533	0.016	0.016	0.000	0.000	0.000
59	A	340	THR	0	0.041	-0.005	21.163	-0.005	-0.005	0.000	0.000	0.000
60	A	341	GLU	-1	-0.942	-0.961	24.427	-0.030	-0.030	0.000	0.000	0.000
61	A	342	ILE	0	0.014	0.000	19.461	-0.001	-0.001	0.000	0.000	0.000
62	A	343	ALA	0	0.017	0.019	23.386	-0.003	-0.003	0.000	0.000	0.000
63	A	344	LYS	1	0.939	0.955	24.518	0.033	0.033	0.000	0.000	0.000
64	A	345	PHE	0	-0.033	-0.009	24.946	0.002	0.002	0.000	0.000	0.000
65	A	346	LEU	0	-0.038	-0.024	21.714	0.001	0.001	0.000	0.000	0.000
66	A	347	LYS	1	0.918	0.962	26.356	0.040	0.040	0.000	0.000	0.000
67	A	348	VAL	0	0.016	0.029	23.840	0.000	0.000	0.000	0.000	0.000
68	A	349	SER	0	-0.021	-0.017	26.869	0.002	0.002	0.000	0.000	0.000
69	A	350	LEU	0	-0.012	-0.022	21.977	-0.005	-0.005	0.000	0.000	0.000
70	A	351	GLY	0	-0.014	-0.012	21.604	0.006	0.006	0.000	0.000	0.000
71	A	352	LYS	1	0.863	0.920	21.520	0.092	0.092	0.000	0.000	0.000
72	A	353	LEU	0	-0.002	0.019	17.690	-0.018	-0.018	0.000	0.000	0.000
73	A	354	VAL	0	-0.007	-0.010	19.854	0.018	0.018	0.000	0.000	0.000
74	A	355	LEU	0	0.027	0.016	19.755	-0.016	-0.016	0.000	0.000	0.000
75	A	356	MET	0	-0.033	-0.014	21.038	0.017	0.017	0.000	0.000	0.000
76	A	357	GLN	0	0.051	0.023	22.229	-0.007	-0.007	0.000	0.000	0.000
77	A	358	PRO	0	0.028	0.010	22.515	0.004	0.004	0.000	0.000	0.000
78	A	359	GLU	-1	-0.958	-0.983	24.836	-0.044	-0.044	0.000	0.000	0.000
79	A	360	LYS	1	0.834	0.927	25.285	0.062	0.062	0.000	0.000	0.000
80	A	361	PHE	0	0.020	0.003	24.773	0.003	0.003	0.000	0.000	0.000
81	A	362	GLN	0	-0.053	0.000	27.225	0.003	0.003	0.000	0.000	0.000
82	A	363	SER	0	0.009	-0.048	30.585	0.004	0.004	0.000	0.000	0.000
83	A	364	LYS	1	0.906	0.940	34.180	0.031	0.031	0.000	0.000	0.000
84	A	365	TYR	0	-0.087	-0.067	36.087	0.001	0.001	0.000	0.000	0.000
85	A	366	GLU	-1	-0.795	-0.838	30.496	-0.059	-0.059	0.000	0.000	0.000
86	A	367	PRO	0	-0.006	0.010	30.077	0.002	0.002	0.000	0.000	0.000
87	A	368	ARG	1	0.940	0.959	28.765	0.048	0.048	0.000	0.000	0.000
88	A	369	MET	0	-0.049	-0.030	25.384	-0.006	-0.006	0.000	0.000	0.000
89	A	370	HIS	0	0.009	0.024	25.244	0.008	0.008	0.000	0.000	0.000
90	A	371	VAL	0	0.019	0.000	24.366	-0.010	-0.010	0.000	0.000	0.000
91	A	372	MET	0	-0.046	-0.006	21.610	0.009	0.009	0.000	0.000	0.000
92	A	373	ASP	-1	-0.849	-0.911	23.629	-0.094	-0.094	0.000	0.000	0.000
93	A	374	VAL	0	-0.048	-0.028	18.509	-0.008	-0.008	0.000	0.000	0.000
94	A	375	GLN	0	0.006	-0.021	21.623	0.003	0.003	0.000	0.000	0.000
95	A	376	GLY	0	0.009	-0.012	19.966	-0.013	-0.013	0.000	0.000	0.000
96	A	377	SER	0	0.004	-0.008	20.724	-0.008	-0.008	0.000	0.000	0.000
97	A	378	THR	0	-0.003	0.028	20.710	0.007	0.007	0.000	0.000	0.000
98	A	379	GLU	-1	-0.848	-0.911	20.008	-0.140	-0.140	0.000	0.000	0.000
99	A	380	ALA	0	0.052	0.013	15.312	0.002	0.002	0.000	0.000	0.000
100	A	381	SER	0	-0.027	-0.021	17.378	-0.009	-0.009	0.000	0.000	0.000
101	A	382	ALA	0	0.098	0.058	19.426	0.007	0.007	0.000	0.000	0.000
102	A	383	ILE	0	-0.039	-0.020	16.547	0.006	0.006	0.000	0.000	0.000
103	A	384	LYS	1	0.939	0.967	15.406	0.203	0.203	0.000	0.000	0.000
104	A	385	ASP	-1	-0.878	-0.940	18.034	-0.110	-0.110	0.000	0.000	0.000
105	A	386	TYR	0	-0.040	-0.026	21.690	0.012	0.012	0.000	0.000	0.000
106	A	387	VAL	0	-0.022	-0.020	17.208	0.007	0.007	0.000	0.000	0.000
107	A	388	VAL	0	0.012	0.009	19.386	0.009	0.009	0.000	0.000	0.000
108	A	389	LYS	1	0.892	0.956	21.625	0.088	0.088	0.000	0.000	0.000
109	A	390	HIS	0	-0.053	-0.041	23.974	0.016	0.016	0.000	0.000	0.000
110	A	391	ALA	0	0.025	0.022	20.725	0.001	0.001	0.000	0.000	0.000
111	A	392	LEU	0	-0.015	0.004	22.618	0.001	0.001	0.000	0.000	0.000
112	A	393	PRO	0	-0.037	-0.003	25.380	0.001	0.001	0.000	0.000	0.000
113	A	394	LEU	0	-0.015	-0.011	28.101	0.002	0.002	0.000	0.000	0.000
114	A	395	VAL	0	-0.009	-0.002	31.476	0.003	0.003	0.000	0.000	0.000
115	A	396	GLY	0	0.005	0.008	28.001	-0.001	-0.001	0.000	0.000	0.000
116	A	397	HIS	0	0.018	0.000	27.258	0.001	0.001	0.000	0.000	0.000
117	A	398	ARG	1	0.787	0.872	26.764	0.030	0.030	0.000	0.000	0.000
118	A	399	LYS	1	0.857	0.919	22.981	0.062	0.062	0.000	0.000	0.000
119	A	400	THR	0	0.070	0.022	26.267	-0.002	-0.002	0.000	0.000	0.000
120	A	401	SER	0	-0.076	-0.034	21.863	0.001	0.001	0.000	0.000	0.000
121	A	402	ASN	0	-0.033	-0.032	21.590	0.001	0.001	0.000	0.000	0.000
122	A	403	ASP	-1	-0.776	-0.864	22.905	-0.038	-0.038	0.000	0.000	0.000
123	A	404	ALA	0	-0.004	0.003	23.019	-0.002	-0.002	0.000	0.000	0.000
124	A	405	LYS	1	0.910	0.947	15.652	0.036	0.036	0.000	0.000	0.000
125	A	406	ARG	0	0.082	0.171	17.671	-0.014	-0.014	0.000	0.000	0.000
126	A	407	TYR	0	-0.004	0.002	23.442	-0.002	-0.002	0.000	0.000	0.000
127	A	408	SER	0	0.062	0.035	25.141	0.006	0.006	0.000	0.000	0.000
128	A	409	LYS	1	0.912	0.971	27.283	0.061	0.061	0.000	0.000	0.000
129	A	410	ARG	1	0.835	0.925	29.263	0.040	0.040	0.000	0.000	0.000
130	A	411	PRO	0	0.028	0.003	33.035	-0.001	-0.001	0.000	0.000	0.000
131	A	412	LEU	0	-0.045	-0.014	31.113	-0.003	-0.003	0.000	0.000	0.000
132	A	413	VAL	0	-0.018	-0.009	34.512	0.003	0.003	0.000	0.000	0.000
133	A	414	VAL	0	-0.029	-0.019	33.686	-0.003	-0.003	0.000	0.000	0.000
134	A	415	VAL	0	0.003	-0.003	35.850	0.002	0.002	0.000	0.000	0.000
135	A	416	TYR	0	-0.054	-0.076	35.391	-0.002	-0.002	0.000	0.000	0.000
136	A	417	TYR	0	0.060	0.005	36.175	0.000	0.000	0.000	0.000	0.000
137	A	418	SER	0	0.059	0.060	36.780	-0.001	-0.001	0.000	0.000	0.000
138	A	419	VAL	0	-0.073	-0.031	31.499	-0.001	-0.001	0.000	0.000	0.000
139	A	420	ASP	-1	-0.769	-0.882	32.496	-0.031	-0.031	0.000	0.000	0.000
140	A	421	PHE	0	-0.031	-0.041	29.442	0.000	0.000	0.000	0.000	0.000
141	A	422	SER	0	-0.039	-0.022	31.359	-0.001	-0.001	0.000	0.000	0.000
142	A	423	PHE	0	-0.073	-0.060	32.398	0.000	0.000	0.000	0.000	0.000
143	A	424	ASP	-1	-0.863	-0.936	34.745	-0.021	-0.021	0.000	0.000	0.000
144	A	425	TYR	0	0.011	0.017	35.946	0.002	0.002	0.000	0.000	0.000
145	A	426	ARG	1	0.938	0.984	32.262	0.033	0.033	0.000	0.000	0.000
146	A	427	THR	0	-0.030	-0.024	35.421	-0.001	-0.001	0.000	0.000	0.000
147	A	428	ALA	0	0.051	0.026	38.630	0.000	0.000	0.000	0.000	0.000
148	A	429	THR	0	0.041	0.023	33.495	0.000	0.000	0.000	0.000	0.000
149	A	430	GLN	0	0.001	-0.012	32.092	-0.001	-0.001	0.000	0.000	0.000
150	A	431	PHE	0	-0.064	-0.016	36.831	0.000	0.000	0.000	0.000	0.000
151	A	432	TRP	0	0.103	0.037	38.911	0.000	0.000	0.000	0.000	0.000
152	A	433	ARG	1	0.855	0.939	31.638	0.047	0.047	0.000	0.000	0.000
153	A	434	ASN	0	-0.053	-0.040	36.896	-0.003	-0.003	0.000	0.000	0.000
154	A	435	LYS	1	0.906	0.986	39.072	0.024	0.024	0.000	0.000	0.000
155	A	436	VAL	0	0.046	0.034	36.409	0.000	0.000	0.000	0.000	0.000
156	A	437	LEU	0	-0.047	-0.026	33.884	-0.001	-0.001	0.000	0.000	0.000
157	A	438	GLU	-1	-0.867	-0.917	37.705	-0.032	-0.032	0.000	0.000	0.000
158	A	439	VAL	0	0.006	0.021	40.685	0.000	0.000	0.000	0.000	0.000
159	A	440	ALA	0	0.034	0.006	35.718	0.000	0.000	0.000	0.000	0.000
160	A	441	LYS	1	0.838	0.921	37.523	0.031	0.031	0.000	0.000	0.000
161	A	442	ASP	-1	-0.906	-0.954	38.495	-0.032	-0.032	0.000	0.000	0.000
162	A	443	PHE	0	-0.112	-0.050	39.481	0.002	0.002	0.000	0.000	0.000
163	A	444	PRO	0	0.026	0.022	35.942	-0.001	-0.001	0.000	0.000	0.000
164	A	445	GLU	-1	-0.846	-0.924	34.959	-0.039	-0.039	0.000	0.000	0.000
165	A	446	TYR	0	-0.045	-0.027	35.530	0.001	0.001	0.000	0.000	0.000
166	A	447	THR	0	0.005	0.010	29.700	-0.003	-0.003	0.000	0.000	0.000
167	A	448	PHE	0	0.042	0.033	32.825	0.003	0.003	0.000	0.000	0.000
168	A	449	ALA	0	-0.032	-0.017	30.646	-0.004	-0.004	0.000	0.000	0.000
169	A	450	ILE	0	-0.011	0.010	32.028	0.003	0.003	0.000	0.000	0.000
170	A	451	ALA	0	-0.008	-0.025	31.634	-0.003	-0.003	0.000	0.000	0.000
171	A	452	ASP	-1	-0.785	-0.904	32.289	-0.027	-0.027	0.000	0.000	0.000
172	A	453	GLU	-1	-0.905	-0.975	34.004	-0.022	-0.022	0.000	0.000	0.000
173	A	454	GLU	-1	-0.955	-0.970	35.641	-0.019	-0.019	0.000	0.000	0.000
174	A	455	ASP	-1	-0.871	-0.922	29.588	-0.032	-0.032	0.000	0.000	0.000
175	A	456	TYR	0	-0.105	-0.092	29.008	0.000	0.000	0.000	0.000	0.000
176	A	457	ALA	0	0.079	0.048	34.594	0.001	0.001	0.000	0.000	0.000
177	A	458	THR	0	-0.112	-0.068	35.462	0.001	0.001	0.000	0.000	0.000
178	A	459	GLU	-1	-0.734	-0.805	34.201	-0.028	-0.028	0.000	0.000	0.000
179	A	460	VAL	0	0.045	0.012	37.256	0.000	0.000	0.000	0.000	0.000
180	A	461	LYS	1	0.905	0.950	40.049	0.016	0.016	0.000	0.000	0.000
181	A	462	ASP	-1	-0.932	-0.964	39.345	-0.016	-0.016	0.000	0.000	0.000
182	A	463	LEU	0	-0.115	-0.055	38.689	0.000	0.000	0.000	0.000	0.000
183	A	464	GLY	0	-0.050	-0.031	42.695	0.000	0.000	0.000	0.000	0.000
184	A	465	LEU	0	0.018	0.010	42.282	0.000	0.000	0.000	0.000	0.000
185	A	466	SER	0	-0.074	-0.030	43.951	0.000	0.000	0.000	0.000	0.000
186	A	467	GLU	-1	-0.933	-0.978	45.109	-0.015	-0.015	0.000	0.000	0.000
187	A	468	SER	0	-0.010	0.006	46.286	0.000	0.000	0.000	0.000	0.000
188	A	469	GLY	0	-0.013	-0.005	48.184	0.000	0.000	0.000	0.000	0.000
189	A	470	GLY	0	-0.019	-0.003	47.778	0.000	0.000	0.000	0.000	0.000
190	A	471	ASP	-1	-0.899	-0.952	43.975	-0.019	-0.019	0.000	0.000	0.000
191	A	472	VAL	0	-0.063	-0.034	40.843	-0.001	-0.001	0.000	0.000	0.000
192	A	473	ASN	0	0.023	0.030	41.456	0.001	0.001	0.000	0.000	0.000
193	A	474	ALA	0	0.018	-0.001	40.273	-0.002	-0.002	0.000	0.000	0.000
194	A	475	ALA	0	0.035	0.023	38.881	0.001	0.001	0.000	0.000	0.000
195	A	476	ILE	0	-0.040	-0.010	38.515	-0.002	-0.002	0.000	0.000	0.000
196	A	477	LEU	0	-0.020	-0.014	33.358	0.002	0.002	0.000	0.000	0.000
197	A	478	ASP	-1	-0.786	-0.920	36.430	-0.028	-0.028	0.000	0.000	0.000
198	A	479	GLU	-1	-0.910	-0.982	34.267	-0.038	-0.038	0.000	0.000	0.000
199	A	480	SER	0	-0.094	-0.035	35.496	0.000	0.000	0.000	0.000	0.000
200	A	481	GLY	0	-0.021	0.002	36.281	0.001	0.001	0.000	0.000	0.000
201	A	482	LYS	1	0.884	0.950	37.203	0.021	0.021	0.000	0.000	0.000
202	A	483	LYS	1	0.985	0.992	35.162	0.023	0.023	0.000	0.000	0.000
203	A	484	PHE	0	-0.018	-0.011	40.768	0.002	0.002	0.000	0.000	0.000
204	A	485	ALA	0	0.084	0.044	42.448	-0.001	-0.001	0.000	0.000	0.000
205	A	486	MET	0	-0.080	-0.042	44.061	0.000	0.000	0.000	0.000	0.000
206	A	487	GLU	-1	-0.918	-0.967	45.910	-0.016	-0.016	0.000	0.000	0.000
207	A	488	PRO	0	-0.026	-0.011	47.739	0.000	0.000	0.000	0.000	0.000
208	A	489	GLU	-1	-0.913	-0.952	48.736	-0.018	-0.018	0.000	0.000	0.000
209	A	490	GLU	-1	-0.985	-0.998	48.783	-0.017	-0.017	0.000	0.000	0.000
210	A	491	PHE	0	0.014	0.016	41.620	-0.001	-0.001	0.000	0.000	0.000
211	A	492	ASP	-1	-0.842	-0.945	46.140	-0.021	-0.021	0.000	0.000	0.000
212	A	493	SER	0	-0.051	-0.059	43.245	0.000	0.000	0.000	0.000	0.000
213	A	494	ASP	-1	-0.893	-0.932	45.421	-0.023	-0.023	0.000	0.000	0.000
214	A	495	ALA	0	0.103	0.074	47.699	0.000	0.000	0.000	0.000	0.000
215	A	496	LEU	0	-0.040	-0.024	40.162	-0.001	-0.001	0.000	0.000	0.000
216	A	497	ARG	1	0.871	0.914	44.575	0.027	0.027	0.000	0.000	0.000
217	A	498	GLU	-1	-0.967	-0.982	45.734	-0.020	-0.020	0.000	0.000	0.000
218	A	499	PHE	0	0.001	0.018	41.787	0.000	0.000	0.000	0.000	0.000
219	A	500	VAL	0	0.054	0.023	41.274	0.000	0.000	0.000	0.000	0.000
220	A	501	MET	0	-0.043	-0.027	43.957	0.000	0.000	0.000	0.000	0.000
221	A	502	ALA	0	-0.052	-0.025	47.003	0.001	0.001	0.000	0.000	0.000
222	A	503	PHE	0	0.005	0.008	40.108	0.000	0.000	0.000	0.000	0.000
223	A	504	LYS	1	0.832	0.922	42.195	0.032	0.032	0.000	0.000	0.000
224	A	505	LYS	1	0.858	0.918	45.061	0.022	0.022	0.000	0.000	0.000
225	A	506	GLY	0	0.008	0.022	47.181	0.001	0.001	0.000	0.000	0.000
226	A	507	LYS	1	0.873	0.924	48.264	0.020	0.020	0.000	0.000	0.000
227	A	508	LEU	0	0.017	0.032	45.350	0.001	0.001	0.000	0.000	0.000
228	A	509	LYS	1	0.918	0.946	48.467	0.017	0.017	0.000	0.000	0.000
229	A	510	PRO	0	-0.019	-0.003	44.350	0.000	0.000	0.000	0.000	0.000
230	A	511	VAL	0	0.016	0.016	43.518	0.001	0.001	0.000	0.000	0.000
231	A	512	ILE	0	-0.045	-0.016	44.630	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:282:SER)