FMO DATABASE

FMODB ID: RMK28

Calculation Name: 4XAV-B-Xray547

Preferred Name:

Target Type:

Ligand Name: phosphate ion | glycerol

Ligand 3-letter code: PO4 | GOL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4XAV

Chain ID: B

ChEMBL ID:

UniProt ID: Q8BMF8

Base Structure: X-ray

Registration Date: 2025-10-04

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	244
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3415672.9112
FMO2-HF: Nuclear repulsion	3317906.009841
FMO2-HF: Total energy	-97766.901359
FMO2-MP2: Total energy	-98053.446142

3D Structure Molmil

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:299:SER)

Summations of interaction energy for fragment #1(A:299: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.
-21.69	-16.276	2.903	-3.234	-5.085	0.002

Interaction energy analysis for fragmet #1(A:299:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.845 / q_NPA : 0.911

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	301	ILE	0	0.032	0.032	3.794	-1.937	-0.348	-0.014	-0.779	-0.796	-0.002
178	A	476	ARG	1	0.873	0.956	2.274	38.110	40.112	2.191	-1.576	-2.618	0.009
179	A	477	GLY	0	-0.016	-0.017	4.198	-10.032	-9.903	-0.001	-0.046	-0.082	0.000
180	A	478	ILE	0	-0.081	-0.028	3.824	1.356	1.554	-0.001	-0.049	-0.149	0.000
243	A	541	PHE	0	-0.043	-0.053	3.837	-3.360	-3.046	0.002	-0.081	-0.235	0.000
244	A	542	LEU	-1	-0.890	-0.935	2.499	-41.505	-40.323	0.726	-0.703	-1.205	-0.005
4	A	302	THR	0	-0.047	-0.020	6.173	2.046	2.046	0.000	0.000	0.000	0.000
5	A	303	SER	0	-0.040	-0.024	8.506	3.310	3.310	0.000	0.000	0.000	0.000
6	A	304	ILE	0	-0.010	0.007	11.038	-1.467	-1.467	0.000	0.000	0.000	0.000
7	A	305	GLY	0	0.006	0.015	13.751	0.891	0.891	0.000	0.000	0.000	0.000
8	A	306	ASN	0	0.008	-0.023	16.259	-0.003	-0.003	0.000	0.000	0.000	0.000
9	A	307	PRO	0	-0.013	0.003	19.813	-0.206	-0.206	0.000	0.000	0.000	0.000
10	A	308	ALA	0	0.013	0.013	21.217	0.649	0.649	0.000	0.000	0.000	0.000
11	A	309	GLN	0	0.002	-0.007	23.546	-0.232	-0.232	0.000	0.000	0.000	0.000
12	A	310	VAL	0	-0.037	-0.014	24.063	0.245	0.245	0.000	0.000	0.000	0.000
13	A	311	LEU	0	0.019	-0.001	26.973	0.405	0.405	0.000	0.000	0.000	0.000
14	A	312	LYS	1	0.926	0.970	29.665	8.719	8.719	0.000	0.000	0.000	0.000
15	A	313	VAL	0	0.001	0.012	31.978	0.284	0.284	0.000	0.000	0.000	0.000
16	A	314	ARG	1	0.907	0.944	34.443	7.795	7.795	0.000	0.000	0.000	0.000
17	A	315	GLU	-1	-0.850	-0.925	33.907	-8.697	-8.697	0.000	0.000	0.000	0.000
18	A	316	THR	0	0.018	0.005	32.478	-0.231	-0.231	0.000	0.000	0.000	0.000
19	A	317	PHE	0	-0.022	-0.038	29.686	-0.351	-0.351	0.000	0.000	0.000	0.000
20	A	318	GLY	0	0.085	0.042	29.066	0.413	0.413	0.000	0.000	0.000	0.000
21	A	319	THR	0	-0.046	-0.015	24.786	-0.274	-0.274	0.000	0.000	0.000	0.000
22	A	320	TRP	0	0.020	-0.023	22.461	0.588	0.588	0.000	0.000	0.000	0.000
23	A	321	MET	0	-0.007	0.021	22.337	-0.680	-0.680	0.000	0.000	0.000	0.000
24	A	322	ARG	1	0.963	0.980	21.253	14.161	14.161	0.000	0.000	0.000	0.000
25	A	323	GLU	-1	-0.679	-0.809	20.944	-14.583	-14.583	0.000	0.000	0.000	0.000
26	A	324	SER	0	0.005	-0.005	16.019	-0.461	-0.461	0.000	0.000	0.000	0.000
27	A	325	ALA	0	-0.006	0.006	16.326	-1.017	-1.017	0.000	0.000	0.000	0.000
28	A	326	ASN	0	-0.029	-0.016	16.799	-0.467	-0.467	0.000	0.000	0.000	0.000
29	A	327	LYS	1	0.848	0.918	18.551	13.267	13.267	0.000	0.000	0.000	0.000
30	A	328	SER	0	0.014	0.020	21.481	-0.436	-0.436	0.000	0.000	0.000	0.000
31	A	329	ASP	-1	-0.743	-0.887	24.012	-11.468	-11.468	0.000	0.000	0.000	0.000
32	A	330	ASP	-1	-0.891	-0.932	24.024	-12.324	-12.324	0.000	0.000	0.000	0.000
33	A	331	ARG	1	0.698	0.833	26.021	10.864	10.864	0.000	0.000	0.000	0.000
34	A	332	ILE	0	-0.040	-0.021	25.679	-0.572	-0.572	0.000	0.000	0.000	0.000
35	A	333	TRP	0	-0.043	-0.022	24.782	0.258	0.258	0.000	0.000	0.000	0.000
36	A	334	VAL	0	-0.011	-0.015	26.915	-0.416	-0.416	0.000	0.000	0.000	0.000
37	A	335	THR	0	-0.029	-0.012	28.209	0.365	0.365	0.000	0.000	0.000	0.000
38	A	336	GLU	-1	-0.804	-0.891	30.321	-9.243	-9.243	0.000	0.000	0.000	0.000
39	A	337	HIS	0	0.005	-0.010	32.832	0.102	0.102	0.000	0.000	0.000	0.000
40	A	338	PHE	0	0.018	-0.006	30.525	-0.233	-0.233	0.000	0.000	0.000	0.000
41	A	339	SER	0	-0.010	-0.005	32.444	-0.112	-0.112	0.000	0.000	0.000	0.000
42	A	340	GLY	0	0.009	0.015	34.345	0.250	0.250	0.000	0.000	0.000	0.000
43	A	341	ILE	0	-0.004	0.004	34.961	-0.220	-0.220	0.000	0.000	0.000	0.000
44	A	342	MET	0	-0.004	0.015	35.626	0.123	0.123	0.000	0.000	0.000	0.000
45	A	343	VAL	0	-0.017	-0.008	29.936	-0.266	-0.266	0.000	0.000	0.000	0.000
46	A	344	LYS	1	0.808	0.903	32.394	9.136	9.136	0.000	0.000	0.000	0.000
47	A	345	GLU	-1	-0.770	-0.873	30.536	-10.429	-10.429	0.000	0.000	0.000	0.000
48	A	346	PHE	0	-0.001	0.002	30.598	0.405	0.405	0.000	0.000	0.000	0.000
49	A	347	LYS	1	0.877	0.918	30.457	8.762	8.762	0.000	0.000	0.000	0.000
50	A	348	ASP	-1	-0.736	-0.867	29.013	-9.752	-9.752	0.000	0.000	0.000	0.000
51	A	349	LEU	0	0.051	0.020	26.297	0.102	0.102	0.000	0.000	0.000	0.000
52	A	350	PRO	0	0.016	0.000	29.293	0.174	0.174	0.000	0.000	0.000	0.000
53	A	351	ALA	0	-0.004	0.015	32.888	0.270	0.270	0.000	0.000	0.000	0.000
54	A	352	LEU	0	-0.007	0.004	28.278	0.179	0.179	0.000	0.000	0.000	0.000
55	A	353	LEU	0	-0.036	-0.024	30.548	0.190	0.190	0.000	0.000	0.000	0.000
56	A	354	ASN	0	-0.082	-0.042	33.577	0.410	0.410	0.000	0.000	0.000	0.000
57	A	355	SER	0	-0.037	-0.022	35.721	0.208	0.208	0.000	0.000	0.000	0.000
58	A	356	SER	0	-0.024	-0.004	36.424	0.179	0.179	0.000	0.000	0.000	0.000
59	A	357	PHE	0	0.010	-0.011	34.990	-0.213	-0.213	0.000	0.000	0.000	0.000
60	A	358	THR	0	0.028	0.017	35.484	0.360	0.360	0.000	0.000	0.000	0.000
61	A	359	LEU	0	-0.035	-0.022	35.637	-0.242	-0.242	0.000	0.000	0.000	0.000
62	A	360	LEU	0	-0.006	0.005	31.898	0.139	0.139	0.000	0.000	0.000	0.000
63	A	361	HIS	0	0.011	-0.012	35.972	0.099	0.099	0.000	0.000	0.000	0.000
64	A	362	LEU	0	-0.045	-0.011	31.465	-0.132	-0.132	0.000	0.000	0.000	0.000
65	A	363	PRO	0	0.001	0.012	33.518	0.265	0.265	0.000	0.000	0.000	0.000
66	A	364	HIS	0	0.069	0.026	33.834	0.279	0.279	0.000	0.000	0.000	0.000
67	A	365	TYR	0	0.066	0.041	34.358	-0.215	-0.215	0.000	0.000	0.000	0.000
68	A	366	PHE	0	0.005	0.008	30.148	-0.173	-0.173	0.000	0.000	0.000	0.000
69	A	367	HIS	0	-0.069	-0.054	29.888	0.609	0.609	0.000	0.000	0.000	0.000
70	A	368	GLY	0	-0.023	0.001	28.164	-0.397	-0.397	0.000	0.000	0.000	0.000
71	A	369	CYS	0	-0.001	-0.020	26.328	0.335	0.335	0.000	0.000	0.000	0.000
72	A	370	GLY	0	-0.021	0.008	22.610	-0.434	-0.434	0.000	0.000	0.000	0.000
73	A	371	HIS	0	-0.002	-0.008	22.501	-0.582	-0.582	0.000	0.000	0.000	0.000
74	A	372	ALA	0	0.009	0.010	19.240	-0.448	-0.448	0.000	0.000	0.000	0.000
75	A	373	VAL	0	-0.018	-0.019	20.844	0.674	0.674	0.000	0.000	0.000	0.000
76	A	374	TYR	0	-0.030	-0.017	17.012	-0.962	-0.962	0.000	0.000	0.000	0.000
77	A	375	ASN	0	-0.029	-0.021	20.570	0.855	0.855	0.000	0.000	0.000	0.000
78	A	376	ASN	0	-0.026	-0.020	22.485	0.428	0.428	0.000	0.000	0.000	0.000
79	A	377	SER	0	-0.006	0.006	24.289	0.697	0.697	0.000	0.000	0.000	0.000
80	A	378	LEU	0	0.000	0.009	24.008	-0.552	-0.552	0.000	0.000	0.000	0.000
81	A	379	TYR	0	0.006	0.003	21.853	0.267	0.267	0.000	0.000	0.000	0.000
82	A	380	TYR	0	-0.015	-0.034	24.036	-0.269	-0.269	0.000	0.000	0.000	0.000
83	A	381	HIS	0	0.015	0.006	26.290	-0.035	-0.035	0.000	0.000	0.000	0.000
84	A	382	LYS	1	0.894	0.945	27.986	9.123	9.123	0.000	0.000	0.000	0.000
85	A	383	GLY	0	0.032	0.004	31.699	0.018	0.018	0.000	0.000	0.000	0.000
86	A	384	GLY	0	-0.008	-0.009	33.828	0.203	0.203	0.000	0.000	0.000	0.000
87	A	385	SER	0	-0.047	-0.024	33.139	0.169	0.169	0.000	0.000	0.000	0.000
88	A	386	ASN	0	0.036	0.028	30.072	-0.109	-0.109	0.000	0.000	0.000	0.000
89	A	387	THR	0	-0.017	-0.015	29.881	-0.107	-0.107	0.000	0.000	0.000	0.000
90	A	388	ILE	0	-0.004	-0.001	24.141	-0.020	-0.020	0.000	0.000	0.000	0.000
91	A	389	VAL	0	-0.001	-0.007	27.581	0.244	0.244	0.000	0.000	0.000	0.000
92	A	390	ARG	1	0.817	0.898	22.957	12.310	12.310	0.000	0.000	0.000	0.000
93	A	391	PHE	0	-0.006	-0.012	27.194	0.307	0.307	0.000	0.000	0.000	0.000
94	A	392	GLU	-1	-0.822	-0.899	28.178	-10.978	-10.978	0.000	0.000	0.000	0.000
95	A	393	PHE	0	-0.012	-0.015	26.438	0.422	0.422	0.000	0.000	0.000	0.000
96	A	394	GLY	0	0.044	0.019	31.233	-0.035	-0.035	0.000	0.000	0.000	0.000
97	A	395	LYS	1	0.792	0.899	29.679	10.547	10.547	0.000	0.000	0.000	0.000
98	A	396	GLU	-1	-0.924	-0.957	34.748	-7.868	-7.868	0.000	0.000	0.000	0.000
99	A	397	THR	0	0.006	0.001	35.338	-0.067	-0.067	0.000	0.000	0.000	0.000
100	A	398	PRO	0	-0.041	-0.018	31.387	-0.205	-0.205	0.000	0.000	0.000	0.000
101	A	399	GLN	0	0.025	0.035	27.557	0.035	0.035	0.000	0.000	0.000	0.000
102	A	400	THR	0	-0.027	-0.028	29.541	-0.051	-0.051	0.000	0.000	0.000	0.000
103	A	401	LEU	0	-0.003	0.022	23.760	0.138	0.138	0.000	0.000	0.000	0.000
104	A	402	LYS	1	0.886	0.937	28.455	9.686	9.686	0.000	0.000	0.000	0.000
105	A	403	LEU	0	-0.002	-0.005	23.420	-0.335	-0.335	0.000	0.000	0.000	0.000
106	A	404	GLU	-1	-0.832	-0.933	27.351	-9.624	-9.624	0.000	0.000	0.000	0.000
107	A	405	ASN	0	-0.030	-0.006	27.403	0.500	0.500	0.000	0.000	0.000	0.000
108	A	406	ALA	0	0.024	0.027	26.031	-0.353	-0.353	0.000	0.000	0.000	0.000
109	A	407	LEU	0	-0.053	-0.025	27.635	0.565	0.565	0.000	0.000	0.000	0.000
110	A	408	TYR	0	-0.003	-0.006	28.511	-0.325	-0.325	0.000	0.000	0.000	0.000
111	A	409	PHE	0	0.000	-0.006	31.001	0.190	0.190	0.000	0.000	0.000	0.000
112	A	410	ASP	-1	-0.828	-0.916	33.799	-8.572	-8.572	0.000	0.000	0.000	0.000
113	A	411	ARG	1	0.925	0.963	33.696	8.549	8.549	0.000	0.000	0.000	0.000
114	A	412	LYS	1	0.841	0.937	31.460	8.741	8.741	0.000	0.000	0.000	0.000
115	A	413	TYR	0	-0.008	-0.006	27.990	-0.083	-0.083	0.000	0.000	0.000	0.000
116	A	414	LEU	0	0.011	0.024	20.700	0.132	0.132	0.000	0.000	0.000	0.000
117	A	415	PHE	0	0.039	0.024	18.847	-0.282	-0.282	0.000	0.000	0.000	0.000
118	A	416	ALA	0	0.010	-0.005	24.812	0.393	0.393	0.000	0.000	0.000	0.000
119	A	417	ASN	0	-0.012	-0.005	26.540	0.347	0.347	0.000	0.000	0.000	0.000
120	A	418	SER	0	0.091	0.050	24.463	0.445	0.445	0.000	0.000	0.000	0.000
121	A	419	LYS	1	0.860	0.957	27.610	9.625	9.625	0.000	0.000	0.000	0.000
122	A	420	THR	0	0.042	0.019	23.895	0.251	0.251	0.000	0.000	0.000	0.000
123	A	421	TYR	0	-0.039	-0.013	25.977	-0.136	-0.136	0.000	0.000	0.000	0.000
124	A	422	PHE	0	0.022	0.001	23.126	-0.186	-0.186	0.000	0.000	0.000	0.000
125	A	423	ASN	0	-0.010	-0.004	18.650	0.722	0.722	0.000	0.000	0.000	0.000
126	A	424	ILE	0	-0.048	-0.009	18.999	-0.532	-0.532	0.000	0.000	0.000	0.000
127	A	425	ALA	0	0.018	0.010	14.120	-0.115	-0.115	0.000	0.000	0.000	0.000
128	A	426	VAL	0	-0.012	-0.019	14.408	0.274	0.274	0.000	0.000	0.000	0.000
129	A	427	ASP	-1	-0.765	-0.862	8.526	-32.763	-32.763	0.000	0.000	0.000	0.000
130	A	428	GLU	-1	-0.761	-0.892	6.916	-35.423	-35.423	0.000	0.000	0.000	0.000
131	A	429	LYS	1	0.832	0.922	5.653	40.585	40.585	0.000	0.000	0.000	0.000
132	A	430	GLY	0	0.024	0.023	9.650	1.478	1.478	0.000	0.000	0.000	0.000
133	A	431	ILE	0	0.014	0.017	13.247	-0.282	-0.282	0.000	0.000	0.000	0.000
134	A	432	TRP	0	-0.011	-0.032	10.471	0.868	0.868	0.000	0.000	0.000	0.000
135	A	433	ILE	0	-0.003	-0.004	16.188	0.552	0.552	0.000	0.000	0.000	0.000
136	A	434	ILE	0	0.007	0.013	15.437	0.042	0.042	0.000	0.000	0.000	0.000
137	A	435	TYR	0	-0.012	-0.038	18.777	0.954	0.954	0.000	0.000	0.000	0.000
138	A	436	ALA	0	0.048	0.028	21.683	-0.429	-0.429	0.000	0.000	0.000	0.000
139	A	437	SER	0	0.045	0.022	24.367	0.545	0.545	0.000	0.000	0.000	0.000
140	A	438	SER	0	-0.050	-0.039	26.292	0.159	0.159	0.000	0.000	0.000	0.000
141	A	439	VAL	0	-0.001	0.007	28.908	0.340	0.340	0.000	0.000	0.000	0.000
142	A	440	ASP	-1	-0.774	-0.855	26.581	-11.642	-11.642	0.000	0.000	0.000	0.000
143	A	441	GLY	0	-0.018	0.000	29.676	0.139	0.139	0.000	0.000	0.000	0.000
144	A	442	SER	0	-0.065	-0.048	26.872	-0.137	-0.137	0.000	0.000	0.000	0.000
145	A	443	SER	0	-0.020	-0.045	22.593	-0.516	-0.516	0.000	0.000	0.000	0.000
146	A	444	ILE	0	-0.008	0.003	18.125	0.291	0.291	0.000	0.000	0.000	0.000
147	A	445	LEU	0	-0.028	0.005	18.848	-0.469	-0.469	0.000	0.000	0.000	0.000
148	A	446	VAL	0	0.013	-0.002	14.420	-0.110	-0.110	0.000	0.000	0.000	0.000
149	A	447	ALA	0	-0.016	0.012	17.381	-0.072	-0.072	0.000	0.000	0.000	0.000
150	A	448	GLN	0	0.052	0.037	13.705	0.036	0.036	0.000	0.000	0.000	0.000
151	A	449	LEU	0	-0.011	-0.020	17.033	1.107	1.107	0.000	0.000	0.000	0.000
152	A	450	ASP	-1	-0.784	-0.854	18.353	-14.241	-14.241	0.000	0.000	0.000	0.000
153	A	451	GLU	-1	-0.833	-0.924	19.211	-14.890	-14.890	0.000	0.000	0.000	0.000
154	A	452	ARG	1	0.932	0.977	21.268	12.800	12.800	0.000	0.000	0.000	0.000
155	A	453	THR	0	-0.039	-0.057	24.590	0.457	0.457	0.000	0.000	0.000	0.000
156	A	454	PHE	0	-0.035	-0.006	23.099	0.371	0.371	0.000	0.000	0.000	0.000
157	A	455	SER	0	0.005	-0.009	24.116	0.340	0.340	0.000	0.000	0.000	0.000
158	A	456	VAL	0	-0.006	-0.015	20.804	-0.576	-0.576	0.000	0.000	0.000	0.000
159	A	457	THR	0	-0.034	-0.009	18.824	0.371	0.371	0.000	0.000	0.000	0.000
160	A	458	GLN	0	-0.014	-0.019	14.918	0.757	0.757	0.000	0.000	0.000	0.000
161	A	459	HIS	0	0.018	0.014	19.094	-0.572	-0.572	0.000	0.000	0.000	0.000
162	A	460	ILE	0	0.011	0.025	13.841	0.323	0.323	0.000	0.000	0.000	0.000
163	A	461	ASN	0	0.057	0.009	17.152	-0.059	-0.059	0.000	0.000	0.000	0.000
164	A	462	THR	0	-0.006	-0.020	15.051	-0.516	-0.516	0.000	0.000	0.000	0.000
165	A	463	THR	0	-0.065	-0.039	17.116	-0.056	-0.056	0.000	0.000	0.000	0.000
166	A	464	TYR	0	0.033	0.021	18.001	0.611	0.611	0.000	0.000	0.000	0.000
167	A	465	PRO	0	0.006	0.010	20.085	0.189	0.189	0.000	0.000	0.000	0.000
168	A	466	LYS	1	0.898	0.931	22.783	11.172	11.172	0.000	0.000	0.000	0.000
169	A	467	SER	0	-0.042	-0.017	23.796	-0.085	-0.085	0.000	0.000	0.000	0.000
170	A	468	LYS	1	0.881	0.941	21.754	14.203	14.203	0.000	0.000	0.000	0.000
171	A	469	ALA	0	0.006	0.002	20.467	-0.672	-0.672	0.000	0.000	0.000	0.000
172	A	470	GLY	0	-0.021	0.017	21.474	0.732	0.732	0.000	0.000	0.000	0.000
173	A	471	ASN	0	-0.018	-0.027	20.029	0.025	0.025	0.000	0.000	0.000	0.000
174	A	472	ALA	0	-0.011	-0.010	15.503	-0.532	-0.532	0.000	0.000	0.000	0.000
175	A	473	PHE	0	0.016	0.018	10.382	0.793	0.793	0.000	0.000	0.000	0.000
176	A	474	ILE	0	-0.002	-0.008	9.766	-0.759	-0.759	0.000	0.000	0.000	0.000
177	A	475	ALA	0	0.023	0.012	7.678	1.664	1.664	0.000	0.000	0.000	0.000
181	A	479	LEU	0	0.018	0.013	6.856	1.991	1.991	0.000	0.000	0.000	0.000
182	A	480	TYR	0	0.022	0.001	5.703	-1.685	-1.685	0.000	0.000	0.000	0.000
183	A	481	VAL	0	-0.013	-0.012	11.929	1.354	1.354	0.000	0.000	0.000	0.000
184	A	482	THR	0	0.008	-0.029	15.712	-0.501	-0.501	0.000	0.000	0.000	0.000
185	A	483	ASP	-1	-0.745	-0.864	18.375	-13.495	-13.495	0.000	0.000	0.000	0.000
186	A	484	THR	0	-0.017	-0.015	21.465	0.327	0.327	0.000	0.000	0.000	0.000
187	A	485	LYS	1	0.905	0.954	24.621	11.461	11.461	0.000	0.000	0.000	0.000
188	A	486	ASP	-1	-0.839	-0.905	21.686	-14.044	-14.044	0.000	0.000	0.000	0.000
189	A	487	THR	0	-0.037	-0.013	22.012	-0.047	-0.047	0.000	0.000	0.000	0.000
190	A	488	ARG	1	0.880	0.917	17.509	16.047	16.047	0.000	0.000	0.000	0.000
191	A	489	VAL	0	-0.007	0.007	12.498	0.329	0.329	0.000	0.000	0.000	0.000
192	A	490	THR	0	-0.061	-0.039	15.845	0.260	0.260	0.000	0.000	0.000	0.000
193	A	491	PHE	0	0.002	0.009	14.818	0.319	0.319	0.000	0.000	0.000	0.000
194	A	492	ALA	0	0.032	0.014	9.462	-0.648	-0.648	0.000	0.000	0.000	0.000
195	A	493	PHE	0	-0.001	0.001	10.381	1.090	1.090	0.000	0.000	0.000	0.000
196	A	494	ASP	-1	-0.797	-0.881	6.979	-40.058	-40.058	0.000	0.000	0.000	0.000
197	A	495	LEU	0	-0.013	-0.011	8.140	3.330	3.330	0.000	0.000	0.000	0.000
198	A	496	LEU	0	-0.020	-0.013	8.432	1.993	1.993	0.000	0.000	0.000	0.000
199	A	497	GLY	0	-0.049	-0.026	8.812	1.596	1.596	0.000	0.000	0.000	0.000
200	A	498	GLY	0	-0.019	0.003	10.195	1.619	1.619	0.000	0.000	0.000	0.000
201	A	499	LYS	1	0.867	0.925	8.511	33.345	33.345	0.000	0.000	0.000	0.000
202	A	500	GLN	0	0.041	0.024	10.945	-1.412	-1.412	0.000	0.000	0.000	0.000
203	A	501	ILE	0	-0.056	-0.035	6.679	-0.929	-0.929	0.000	0.000	0.000	0.000
204	A	502	ASN	0	-0.022	-0.015	10.704	2.063	2.063	0.000	0.000	0.000	0.000
205	A	503	ALA	0	0.015	0.006	9.993	-2.484	-2.484	0.000	0.000	0.000	0.000
206	A	504	ASN	0	-0.022	-0.014	11.668	2.446	2.446	0.000	0.000	0.000	0.000
207	A	505	PHE	0	0.036	0.030	9.829	0.800	0.800	0.000	0.000	0.000	0.000
208	A	506	ASP	-1	-0.841	-0.911	14.619	-15.567	-15.567	0.000	0.000	0.000	0.000
209	A	507	PHE	0	-0.044	-0.026	15.733	-1.171	-1.171	0.000	0.000	0.000	0.000
210	A	508	ARG	1	0.770	0.849	17.542	13.502	13.502	0.000	0.000	0.000	0.000
211	A	509	MET	0	0.035	0.009	21.185	0.277	0.277	0.000	0.000	0.000	0.000
212	A	510	SER	0	-0.020	0.012	24.449	0.673	0.673	0.000	0.000	0.000	0.000
213	A	511	GLN	0	0.062	0.010	25.585	-0.403	-0.403	0.000	0.000	0.000	0.000
214	A	512	SER	0	-0.030	-0.005	27.896	0.211	0.211	0.000	0.000	0.000	0.000
215	A	513	VAL	0	0.022	0.009	27.841	-0.447	-0.447	0.000	0.000	0.000	0.000
216	A	514	LEU	0	0.000	0.013	21.338	0.088	0.088	0.000	0.000	0.000	0.000
217	A	515	ALA	0	-0.065	-0.021	25.938	0.102	0.102	0.000	0.000	0.000	0.000
218	A	516	MET	0	-0.032	0.001	21.047	0.047	0.047	0.000	0.000	0.000	0.000
219	A	517	LEU	0	-0.004	-0.004	16.982	0.064	0.064	0.000	0.000	0.000	0.000
220	A	518	SER	0	0.005	0.005	16.629	-0.512	-0.512	0.000	0.000	0.000	0.000
221	A	519	TYR	0	-0.017	-0.026	8.432	0.051	0.051	0.000	0.000	0.000	0.000
222	A	520	ASN	0	-0.002	0.002	14.064	-0.021	-0.021	0.000	0.000	0.000	0.000
223	A	521	MET	0	0.024	0.008	11.053	-1.113	-1.113	0.000	0.000	0.000	0.000
224	A	522	ARG	1	0.759	0.889	12.134	14.496	14.496	0.000	0.000	0.000	0.000
225	A	523	ASP	-1	-0.791	-0.875	14.786	-17.690	-17.690	0.000	0.000	0.000	0.000
226	A	524	GLN	0	-0.041	-0.008	8.423	-1.675	-1.675	0.000	0.000	0.000	0.000
227	A	525	HIS	0	-0.024	-0.024	11.793	-0.099	-0.099	0.000	0.000	0.000	0.000
228	A	526	LEU	0	-0.037	-0.020	12.816	-0.358	-0.358	0.000	0.000	0.000	0.000
229	A	527	TYR	0	-0.053	-0.058	15.742	1.515	1.515	0.000	0.000	0.000	0.000
230	A	528	SER	0	-0.006	-0.051	19.266	-0.244	-0.244	0.000	0.000	0.000	0.000
231	A	529	TRP	0	0.011	0.011	21.833	0.358	0.358	0.000	0.000	0.000	0.000
232	A	530	GLU	-1	-0.734	-0.820	23.148	-13.670	-13.670	0.000	0.000	0.000	0.000
233	A	531	ASP	-1	-0.891	-0.960	27.159	-9.430	-9.430	0.000	0.000	0.000	0.000
234	A	532	GLY	0	0.025	0.035	30.510	0.270	0.270	0.000	0.000	0.000	0.000
235	A	533	HIS	1	0.786	0.884	28.255	10.636	10.636	0.000	0.000	0.000	0.000
236	A	534	LEU	0	0.015	0.025	26.107	-0.352	-0.352	0.000	0.000	0.000	0.000
237	A	535	MET	0	-0.024	-0.005	22.533	0.498	0.498	0.000	0.000	0.000	0.000
238	A	536	LEU	0	0.001	0.005	18.974	-0.379	-0.379	0.000	0.000	0.000	0.000
239	A	537	TYR	0	-0.040	-0.046	16.774	0.553	0.553	0.000	0.000	0.000	0.000
240	A	538	PRO	0	0.008	0.026	14.627	-0.986	-0.986	0.000	0.000	0.000	0.000
241	A	539	VAL	0	0.004	-0.008	8.625	0.203	0.203	0.000	0.000	0.000	0.000
242	A	540	GLN	0	0.016	0.030	8.533	-0.835	-0.835	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:299:SER)