FMO DATABASE

FMODB ID: 1YV7Z

Calculation Name: 4LMO-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4LMO

Chain ID: A

ChEMBL ID:

UniProt ID: Q4KTA7

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	250
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3408293.985854
FMO2-HF: Nuclear repulsion	3305551.1728
FMO2-HF: Total energy	-102742.813054
FMO2-MP2: Total energy	-103042.627277

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:294:SER)

Summations of interaction energy for fragment #1(A:294: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.
319.769	323.276	0.76	-1.911	-2.355	-0.013

Interaction energy analysis for fragmet #1(A:294:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.925 / q_NPA : 0.950

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	296	SER	0	0.002	-0.004	3.455	10.352	12.354	-0.016	-0.969	-1.016	-0.001
4	A	297	PHE	0	0.101	0.057	2.829	2.520	4.025	0.776	-0.942	-1.339	-0.012
5	A	298	MET	0	0.048	0.038	6.378	4.650	4.650	0.000	0.000	0.000	0.000
6	A	299	ARG	1	0.903	0.951	7.480	35.365	35.365	0.000	0.000	0.000	0.000
7	A	300	THR	0	-0.002	-0.004	8.546	2.848	2.848	0.000	0.000	0.000	0.000
8	A	301	LEU	0	0.061	0.020	9.366	1.906	1.906	0.000	0.000	0.000	0.000
9	A	302	GLY	0	0.007	0.015	12.092	1.563	1.563	0.000	0.000	0.000	0.000
10	A	303	PHE	0	-0.054	-0.045	14.038	1.587	1.587	0.000	0.000	0.000	0.000
11	A	304	LEU	0	0.013	0.020	13.443	0.944	0.944	0.000	0.000	0.000	0.000
12	A	305	TYR	0	0.031	0.003	14.694	1.152	1.152	0.000	0.000	0.000	0.000
13	A	306	GLY	0	0.003	0.028	16.617	0.828	0.828	0.000	0.000	0.000	0.000
14	A	307	GLY	0	0.047	0.013	16.387	-0.843	-0.843	0.000	0.000	0.000	0.000
15	A	308	ARG	1	0.877	0.929	11.144	22.852	22.852	0.000	0.000	0.000	0.000
16	A	309	GLY	0	0.064	0.044	14.097	-1.258	-1.258	0.000	0.000	0.000	0.000
17	A	310	MET	0	0.014	-0.015	16.341	-0.532	-0.532	0.000	0.000	0.000	0.000
18	A	311	ARG	1	0.916	0.975	10.191	28.242	28.242	0.000	0.000	0.000	0.000
19	A	312	SER	0	-0.005	-0.004	13.984	-0.484	-0.484	0.000	0.000	0.000	0.000
20	A	313	PHE	0	0.018	0.028	15.459	0.599	0.599	0.000	0.000	0.000	0.000
21	A	314	LEU	0	0.045	0.019	18.926	-0.416	-0.416	0.000	0.000	0.000	0.000
22	A	315	LEU	0	-0.001	-0.001	21.026	-0.127	-0.127	0.000	0.000	0.000	0.000
23	A	316	ASN	0	-0.073	-0.038	17.113	0.710	0.710	0.000	0.000	0.000	0.000
24	A	317	ARG	1	0.901	0.979	16.489	15.127	15.127	0.000	0.000	0.000	0.000
25	A	318	LYS	1	0.925	0.961	14.377	20.507	20.507	0.000	0.000	0.000	0.000
26	A	319	LYS	1	0.882	0.958	18.062	12.416	12.416	0.000	0.000	0.000	0.000
27	A	320	LYS	1	0.911	0.962	16.316	16.744	16.744	0.000	0.000	0.000	0.000
28	A	321	THR	0	-0.064	-0.043	19.385	0.638	0.638	0.000	0.000	0.000	0.000
29	A	322	ALA	0	0.052	0.015	20.088	-0.558	-0.558	0.000	0.000	0.000	0.000
30	A	323	GLU	-1	-0.838	-0.903	19.872	-13.806	-13.806	0.000	0.000	0.000	0.000
31	A	324	GLY	0	0.009	0.003	16.331	-1.077	-1.077	0.000	0.000	0.000	0.000
32	A	325	PHE	0	-0.028	-0.020	13.157	0.132	0.132	0.000	0.000	0.000	0.000
33	A	326	ARG	1	0.844	0.903	17.442	12.433	12.433	0.000	0.000	0.000	0.000
34	A	327	LYS	1	0.969	0.976	19.211	15.364	15.364	0.000	0.000	0.000	0.000
35	A	328	ILE	0	0.024	0.024	20.977	0.584	0.584	0.000	0.000	0.000	0.000
36	A	329	GLN	0	0.056	0.016	23.725	0.115	0.115	0.000	0.000	0.000	0.000
37	A	330	GLY	0	0.087	0.034	27.427	-0.055	-0.055	0.000	0.000	0.000	0.000
38	A	331	ARG	1	0.905	0.928	27.516	10.780	10.780	0.000	0.000	0.000	0.000
39	A	332	ASP	-1	-0.730	-0.811	25.814	-11.653	-11.653	0.000	0.000	0.000	0.000
40	A	333	LEU	0	0.021	0.018	26.634	-0.154	-0.154	0.000	0.000	0.000	0.000
41	A	334	ILE	0	0.023	0.014	28.370	0.109	0.109	0.000	0.000	0.000	0.000
42	A	335	ARG	1	0.786	0.878	28.934	9.654	9.654	0.000	0.000	0.000	0.000
43	A	336	ILE	0	-0.042	-0.024	24.310	0.018	0.018	0.000	0.000	0.000	0.000
44	A	337	VAL	0	-0.028	-0.004	28.328	-0.028	-0.028	0.000	0.000	0.000	0.000
45	A	338	PHE	0	-0.025	-0.018	31.379	0.179	0.179	0.000	0.000	0.000	0.000
46	A	339	PHE	0	-0.042	-0.006	32.612	0.284	0.284	0.000	0.000	0.000	0.000
47	A	340	GLU	-1	-0.758	-0.882	29.229	-9.848	-9.848	0.000	0.000	0.000	0.000
48	A	341	GLY	0	0.063	0.060	28.743	-0.147	-0.147	0.000	0.000	0.000	0.000
49	A	342	VAL	0	0.011	-0.031	23.186	-0.235	-0.235	0.000	0.000	0.000	0.000
50	A	343	LEU	0	0.068	0.041	23.020	-0.633	-0.633	0.000	0.000	0.000	0.000
51	A	344	TYR	0	0.010	0.008	24.241	-0.184	-0.184	0.000	0.000	0.000	0.000
52	A	345	LEU	0	-0.085	-0.056	20.133	-0.139	-0.139	0.000	0.000	0.000	0.000
53	A	346	ASN	0	-0.014	-0.029	18.008	-0.467	-0.467	0.000	0.000	0.000	0.000
54	A	347	GLY	0	0.011	0.021	21.096	-0.179	-0.179	0.000	0.000	0.000	0.000
55	A	348	LEU	0	0.018	0.029	24.126	0.359	0.359	0.000	0.000	0.000	0.000
56	A	349	GLU	-1	-0.878	-0.944	27.193	-10.361	-10.361	0.000	0.000	0.000	0.000
57	A	350	ARG	1	0.917	0.964	30.386	8.962	8.962	0.000	0.000	0.000	0.000
58	A	351	LYS	1	0.962	0.992	34.034	8.567	8.567	0.000	0.000	0.000	0.000
59	A	352	PRO	0	0.071	0.032	37.370	0.029	0.029	0.000	0.000	0.000	0.000
60	A	353	LYS	1	0.916	0.949	30.399	9.857	9.857	0.000	0.000	0.000	0.000
61	A	354	LYS	1	0.978	0.991	34.868	7.440	7.440	0.000	0.000	0.000	0.000
62	A	355	LEU	0	-0.006	-0.006	33.897	0.028	0.028	0.000	0.000	0.000	0.000
63	A	356	PRO	0	0.064	0.029	37.679	0.154	0.154	0.000	0.000	0.000	0.000
64	A	357	ARG	1	1.005	1.001	40.738	6.625	6.625	0.000	0.000	0.000	0.000
65	A	358	ARG	1	0.809	0.874	42.466	6.967	6.967	0.000	0.000	0.000	0.000
66	A	359	PHE	0	0.084	0.019	37.155	-0.061	-0.061	0.000	0.000	0.000	0.000
67	A	360	PHE	0	-0.044	-0.021	37.608	-0.256	-0.256	0.000	0.000	0.000	0.000
68	A	361	ASN	0	0.040	0.005	38.470	-0.179	-0.179	0.000	0.000	0.000	0.000
69	A	362	MET	0	-0.009	0.031	36.956	-0.099	-0.099	0.000	0.000	0.000	0.000
70	A	363	VAL	0	-0.010	-0.005	33.247	-0.289	-0.289	0.000	0.000	0.000	0.000
71	A	364	PRO	0	0.040	0.026	33.961	-0.383	-0.383	0.000	0.000	0.000	0.000
72	A	365	LEU	0	0.086	0.050	34.818	-0.255	-0.255	0.000	0.000	0.000	0.000
73	A	366	PHE	0	0.050	0.018	31.447	-0.303	-0.303	0.000	0.000	0.000	0.000
74	A	367	SER	0	-0.056	-0.059	30.130	-0.554	-0.554	0.000	0.000	0.000	0.000
75	A	368	GLN	0	-0.078	-0.024	30.334	-0.259	-0.259	0.000	0.000	0.000	0.000
76	A	369	LEU	0	0.051	0.037	28.820	-0.245	-0.245	0.000	0.000	0.000	0.000
77	A	370	LEU	0	-0.033	-0.016	24.848	-0.418	-0.418	0.000	0.000	0.000	0.000
78	A	371	ARG	1	0.937	0.967	26.206	9.374	9.374	0.000	0.000	0.000	0.000
79	A	372	GLN	0	-0.010	-0.003	28.360	0.117	0.117	0.000	0.000	0.000	0.000
80	A	373	HIS	0	0.057	0.032	21.418	0.289	0.289	0.000	0.000	0.000	0.000
81	A	374	ARG	1	0.794	0.879	22.242	12.843	12.843	0.000	0.000	0.000	0.000
82	A	375	ARG	1	0.928	0.975	23.844	10.323	10.323	0.000	0.000	0.000	0.000
83	A	376	CYS	0	0.004	0.034	25.628	0.382	0.382	0.000	0.000	0.000	0.000
84	A	377	PRO	0	0.002	0.010	24.541	-0.622	-0.622	0.000	0.000	0.000	0.000
85	A	378	TYR	0	0.052	-0.026	22.551	0.223	0.223	0.000	0.000	0.000	0.000
86	A	379	SER	0	0.041	0.015	20.594	0.169	0.169	0.000	0.000	0.000	0.000
87	A	380	ARG	1	0.979	0.984	23.363	11.768	11.768	0.000	0.000	0.000	0.000
88	A	381	LEU	0	-0.005	0.001	26.904	0.394	0.394	0.000	0.000	0.000	0.000
89	A	382	LEU	0	0.028	0.034	22.815	0.329	0.329	0.000	0.000	0.000	0.000
90	A	383	GLN	0	0.052	0.026	25.100	0.005	0.005	0.000	0.000	0.000	0.000
91	A	384	LYS	1	0.947	0.989	27.772	10.187	10.187	0.000	0.000	0.000	0.000
92	A	385	THR	0	-0.059	-0.045	29.890	0.309	0.309	0.000	0.000	0.000	0.000
93	A	386	CYS	0	-0.055	-0.035	28.313	0.649	0.649	0.000	0.000	0.000	0.000
94	A	387	PRO	0	0.014	0.015	27.314	-0.570	-0.570	0.000	0.000	0.000	0.000
95	A	388	LEU	0	-0.057	-0.014	21.326	0.025	0.025	0.000	0.000	0.000	0.000
96	A	389	VAL	0	0.023	-0.001	25.647	0.212	0.212	0.000	0.000	0.000	0.000
97	A	390	GLY	0	0.099	0.050	26.105	-0.146	-0.146	0.000	0.000	0.000	0.000
98	A	391	ILE	0	-0.005	-0.003	19.380	-0.284	-0.284	0.000	0.000	0.000	0.000
99	A	392	LYS	1	0.887	0.938	18.381	15.237	15.237	0.000	0.000	0.000	0.000
100	A	393	ASP	-1	-0.877	-0.941	20.869	-13.446	-13.446	0.000	0.000	0.000	0.000
101	A	394	ALA	0	-0.041	-0.015	22.229	0.366	0.366	0.000	0.000	0.000	0.000
102	A	395	GLY	0	0.028	0.013	23.675	0.417	0.417	0.000	0.000	0.000	0.000
103	A	396	GLN	0	-0.009	-0.005	23.945	-0.178	-0.178	0.000	0.000	0.000	0.000
104	A	397	ALA	0	0.001	0.016	26.138	0.351	0.351	0.000	0.000	0.000	0.000
105	A	398	GLU	-1	-0.835	-0.918	25.749	-10.622	-10.622	0.000	0.000	0.000	0.000
106	A	399	LEU	0	-0.003	-0.009	23.955	-0.078	-0.078	0.000	0.000	0.000	0.000
107	A	400	SER	0	0.026	0.004	26.495	-0.151	-0.151	0.000	0.000	0.000	0.000
108	A	401	SER	0	0.031	0.022	28.182	0.341	0.341	0.000	0.000	0.000	0.000
109	A	402	PHE	0	-0.053	-0.038	24.942	-0.106	-0.106	0.000	0.000	0.000	0.000
110	A	403	LEU	0	0.041	0.027	27.023	-0.035	-0.035	0.000	0.000	0.000	0.000
111	A	404	PRO	0	0.011	0.014	28.633	0.091	0.091	0.000	0.000	0.000	0.000
112	A	405	GLN	0	-0.015	0.002	26.253	-0.151	-0.151	0.000	0.000	0.000	0.000
113	A	406	HIS	0	-0.015	-0.013	27.166	-0.639	-0.639	0.000	0.000	0.000	0.000
114	A	408	GLY	0	0.096	0.042	30.436	0.010	0.010	0.000	0.000	0.000	0.000
115	A	409	SER	0	0.076	0.019	32.948	-0.087	-0.087	0.000	0.000	0.000	0.000
116	A	410	HIS	0	0.009	-0.002	34.095	-0.150	-0.150	0.000	0.000	0.000	0.000
117	A	411	ARG	1	0.895	0.942	32.133	9.255	9.255	0.000	0.000	0.000	0.000
118	A	412	VAL	0	0.036	0.027	28.796	-0.162	-0.162	0.000	0.000	0.000	0.000
119	A	413	TYR	0	0.009	-0.006	30.909	-0.117	-0.117	0.000	0.000	0.000	0.000
120	A	414	LEU	0	-0.008	-0.002	33.692	0.001	0.001	0.000	0.000	0.000	0.000
121	A	415	PHE	0	0.030	0.012	24.726	-0.038	-0.038	0.000	0.000	0.000	0.000
122	A	416	VAL	0	0.042	0.021	29.044	-0.097	-0.097	0.000	0.000	0.000	0.000
123	A	417	ARG	1	0.853	0.921	30.788	8.704	8.704	0.000	0.000	0.000	0.000
124	A	418	GLU	-1	-0.815	-0.898	31.597	-9.068	-9.068	0.000	0.000	0.000	0.000
125	A	419	CYS	0	-0.073	-0.036	27.982	-0.242	-0.242	0.000	0.000	0.000	0.000
126	A	420	LEU	0	-0.041	-0.029	30.180	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	421	LEU	0	-0.013	-0.004	32.978	0.189	0.189	0.000	0.000	0.000	0.000
128	A	422	ALA	0	-0.007	0.010	30.594	0.088	0.088	0.000	0.000	0.000	0.000
129	A	423	VAL	0	-0.050	-0.028	27.865	-0.082	-0.082	0.000	0.000	0.000	0.000
130	A	424	ILE	0	-0.017	-0.011	30.812	-0.093	-0.093	0.000	0.000	0.000	0.000
131	A	425	PRO	0	-0.014	0.002	33.493	0.176	0.176	0.000	0.000	0.000	0.000
132	A	426	GLN	0	0.084	0.053	36.633	-0.134	-0.134	0.000	0.000	0.000	0.000
133	A	427	GLU	-1	-0.856	-0.947	39.811	-7.934	-7.934	0.000	0.000	0.000	0.000
134	A	428	LEU	0	-0.052	-0.038	35.223	0.106	0.106	0.000	0.000	0.000	0.000
135	A	429	TRP	0	0.029	0.019	35.866	0.018	0.018	0.000	0.000	0.000	0.000
136	A	430	GLY	0	-0.008	0.000	41.072	0.162	0.162	0.000	0.000	0.000	0.000
137	A	431	SER	0	-0.034	-0.047	44.418	0.136	0.136	0.000	0.000	0.000	0.000
138	A	432	GLU	-1	-0.723	-0.833	44.590	-7.541	-7.541	0.000	0.000	0.000	0.000
139	A	433	HIS	0	-0.037	-0.021	45.291	-0.038	-0.038	0.000	0.000	0.000	0.000
140	A	434	ASN	0	0.000	-0.006	43.338	0.053	0.053	0.000	0.000	0.000	0.000
141	A	435	ARG	1	0.831	0.900	38.840	7.678	7.678	0.000	0.000	0.000	0.000
142	A	436	LEU	0	0.014	0.010	41.183	-0.181	-0.181	0.000	0.000	0.000	0.000
143	A	437	LEU	0	-0.013	-0.001	43.250	-0.053	-0.053	0.000	0.000	0.000	0.000
144	A	438	TYR	0	0.006	-0.019	35.036	-0.136	-0.136	0.000	0.000	0.000	0.000
145	A	439	PHE	0	0.000	-0.018	36.960	-0.213	-0.213	0.000	0.000	0.000	0.000
146	A	440	ALA	0	0.026	0.021	39.115	-0.141	-0.141	0.000	0.000	0.000	0.000
147	A	441	ARG	1	0.814	0.911	39.532	7.356	7.356	0.000	0.000	0.000	0.000
148	A	442	VAL	0	0.028	0.019	33.923	-0.134	-0.134	0.000	0.000	0.000	0.000
149	A	443	ARG	1	0.862	0.939	36.102	8.373	8.373	0.000	0.000	0.000	0.000
150	A	444	PHE	0	-0.001	-0.002	38.190	-0.080	-0.080	0.000	0.000	0.000	0.000
151	A	445	PHE	0	0.045	0.023	31.570	-0.046	-0.046	0.000	0.000	0.000	0.000
152	A	446	LEU	0	0.022	0.013	31.202	-0.097	-0.097	0.000	0.000	0.000	0.000
153	A	447	ARG	1	0.886	0.943	34.681	7.622	7.622	0.000	0.000	0.000	0.000
154	A	448	SER	0	-0.040	-0.029	36.609	0.051	0.051	0.000	0.000	0.000	0.000
155	A	449	GLY	0	0.015	0.009	33.825	0.101	0.101	0.000	0.000	0.000	0.000
156	A	450	LYS	1	0.936	0.979	33.534	7.804	7.804	0.000	0.000	0.000	0.000
157	A	451	PHE	0	0.002	-0.007	30.068	0.052	0.052	0.000	0.000	0.000	0.000
158	A	452	GLU	-1	-0.779	-0.884	31.746	-9.331	-9.331	0.000	0.000	0.000	0.000
159	A	453	ARG	1	0.825	0.906	32.881	8.583	8.583	0.000	0.000	0.000	0.000
160	A	454	LEU	0	-0.002	0.008	32.800	0.213	0.213	0.000	0.000	0.000	0.000
161	A	455	SER	0	0.032	0.017	36.227	0.060	0.060	0.000	0.000	0.000	0.000
162	A	456	VAL	0	0.027	-0.013	37.779	0.020	0.020	0.000	0.000	0.000	0.000
163	A	457	ALA	0	0.020	0.015	40.189	0.080	0.080	0.000	0.000	0.000	0.000
164	A	458	GLU	-1	-0.845	-0.922	42.164	-7.435	-7.435	0.000	0.000	0.000	0.000
165	A	459	LEU	0	-0.067	-0.028	36.700	0.084	0.084	0.000	0.000	0.000	0.000
166	A	460	MET	0	0.015	0.006	41.128	-0.034	-0.034	0.000	0.000	0.000	0.000
167	A	461	TRP	0	0.101	0.055	43.541	0.146	0.146	0.000	0.000	0.000	0.000
168	A	462	LYS	1	0.909	0.957	46.733	6.363	6.363	0.000	0.000	0.000	0.000
169	A	463	ILE	0	0.017	0.032	43.153	0.053	0.053	0.000	0.000	0.000	0.000
170	A	464	LYS	1	0.954	0.986	46.467	6.335	6.335	0.000	0.000	0.000	0.000
171	A	465	VAL	0	0.064	0.021	45.542	-0.057	-0.057	0.000	0.000	0.000	0.000
172	A	466	ASN	0	0.039	0.014	46.817	-0.150	-0.150	0.000	0.000	0.000	0.000
173	A	467	ASN	0	0.008	0.021	47.287	0.049	0.049	0.000	0.000	0.000	0.000
174	A	468	CYS	0	-0.005	0.015	42.877	-0.041	-0.041	0.000	0.000	0.000	0.000
175	A	469	ASP	-1	-0.775	-0.894	45.132	-6.562	-6.562	0.000	0.000	0.000	0.000
176	A	470	TRP	0	-0.014	-0.016	38.001	0.006	0.006	0.000	0.000	0.000	0.000
177	A	471	LEU	0	-0.014	0.010	41.224	-0.109	-0.109	0.000	0.000	0.000	0.000
178	A	472	LYS	1	0.752	0.864	43.548	6.654	6.654	0.000	0.000	0.000	0.000
179	A	473	ILE	0	-0.020	-0.015	46.024	-0.099	-0.099	0.000	0.000	0.000	0.000
180	A	474	SER	0	0.013	0.005	48.198	0.072	0.072	0.000	0.000	0.000	0.000
181	A	475	LYS	1	0.910	0.953	50.685	6.166	6.166	0.000	0.000	0.000	0.000
182	A	476	THR	0	0.028	0.033	53.359	0.092	0.092	0.000	0.000	0.000	0.000
183	A	477	GLY	0	0.076	0.044	56.492	-0.051	-0.051	0.000	0.000	0.000	0.000
184	A	478	ARG	1	0.984	0.993	57.613	5.292	5.292	0.000	0.000	0.000	0.000
185	A	479	VAL	0	-0.004	-0.018	52.585	-0.051	-0.051	0.000	0.000	0.000	0.000
186	A	480	PRO	0	-0.001	0.014	54.025	0.055	0.055	0.000	0.000	0.000	0.000
187	A	481	PRO	0	0.091	0.020	53.764	-0.137	-0.137	0.000	0.000	0.000	0.000
188	A	482	SER	0	0.056	0.035	51.565	-0.105	-0.105	0.000	0.000	0.000	0.000
189	A	483	GLU	-1	-0.704	-0.810	49.026	-6.803	-6.803	0.000	0.000	0.000	0.000
190	A	484	LEU	0	0.001	0.001	48.829	-0.160	-0.160	0.000	0.000	0.000	0.000
191	A	485	SER	0	0.017	0.028	48.468	-0.204	-0.204	0.000	0.000	0.000	0.000
192	A	486	TYR	0	0.029	0.009	41.822	-0.164	-0.164	0.000	0.000	0.000	0.000
193	A	487	ARG	1	0.843	0.898	44.151	6.306	6.306	0.000	0.000	0.000	0.000
194	A	488	THR	0	-0.012	-0.025	43.862	-0.163	-0.163	0.000	0.000	0.000	0.000
195	A	489	GLN	0	-0.002	0.005	41.201	-0.247	-0.247	0.000	0.000	0.000	0.000
196	A	490	ILE	0	-0.009	0.004	39.119	-0.242	-0.242	0.000	0.000	0.000	0.000
197	A	491	LEU	0	0.007	-0.006	38.805	-0.253	-0.253	0.000	0.000	0.000	0.000
198	A	492	GLY	0	0.058	0.026	39.114	-0.173	-0.173	0.000	0.000	0.000	0.000
199	A	493	GLN	0	-0.022	-0.017	35.578	-0.048	-0.048	0.000	0.000	0.000	0.000
200	A	494	PHE	0	-0.005	-0.007	33.270	-0.338	-0.338	0.000	0.000	0.000	0.000
201	A	495	LEU	0	0.017	-0.005	34.411	-0.266	-0.266	0.000	0.000	0.000	0.000
202	A	496	ALA	0	0.053	0.042	35.069	-0.130	-0.130	0.000	0.000	0.000	0.000
203	A	497	TRP	0	0.023	0.015	26.776	-0.306	-0.306	0.000	0.000	0.000	0.000
204	A	498	LEU	0	-0.050	-0.031	30.185	-0.431	-0.431	0.000	0.000	0.000	0.000
205	A	499	LEU	0	0.000	0.003	31.569	-0.141	-0.141	0.000	0.000	0.000	0.000
206	A	500	ASP	-1	-0.889	-0.949	28.551	-11.411	-11.411	0.000	0.000	0.000	0.000
207	A	501	GLY	0	0.030	0.014	26.271	-0.457	-0.457	0.000	0.000	0.000	0.000
208	A	502	PHE	0	-0.093	-0.051	25.554	-0.650	-0.650	0.000	0.000	0.000	0.000
209	A	503	VAL	0	0.021	0.004	26.617	-0.419	-0.419	0.000	0.000	0.000	0.000
210	A	504	VAL	0	0.048	0.022	25.835	-0.328	-0.328	0.000	0.000	0.000	0.000
211	A	505	GLY	0	0.020	0.023	23.321	-0.533	-0.533	0.000	0.000	0.000	0.000
212	A	506	LEU	0	-0.057	-0.043	22.391	-0.822	-0.822	0.000	0.000	0.000	0.000
213	A	507	VAL	0	-0.016	-0.009	23.365	-0.453	-0.453	0.000	0.000	0.000	0.000
214	A	508	ARG	1	0.923	0.956	18.479	15.070	15.070	0.000	0.000	0.000	0.000
215	A	509	ALA	0	-0.065	-0.016	18.866	-0.924	-0.924	0.000	0.000	0.000	0.000
216	A	510	CYS	0	-0.059	-0.034	19.043	-0.903	-0.903	0.000	0.000	0.000	0.000
217	A	511	PHE	0	-0.015	-0.015	21.556	0.280	0.280	0.000	0.000	0.000	0.000
218	A	512	TYR	0	0.025	0.025	19.739	-0.734	-0.734	0.000	0.000	0.000	0.000
219	A	513	ALA	0	-0.042	-0.014	22.324	0.432	0.432	0.000	0.000	0.000	0.000
220	A	514	THR	0	-0.008	-0.016	25.245	-0.173	-0.173	0.000	0.000	0.000	0.000
221	A	515	GLU	-1	-0.895	-0.947	27.200	-10.043	-10.043	0.000	0.000	0.000	0.000
222	A	516	SER	0	-0.009	0.027	29.238	0.183	0.183	0.000	0.000	0.000	0.000
223	A	517	MET	0	-0.081	-0.036	26.562	0.022	0.022	0.000	0.000	0.000	0.000
224	A	518	GLY	0	0.024	-0.002	31.376	-0.047	-0.047	0.000	0.000	0.000	0.000
225	A	519	GLN	0	0.020	-0.006	34.211	0.078	0.078	0.000	0.000	0.000	0.000
226	A	520	LYS	1	1.005	1.016	34.745	8.612	8.612	0.000	0.000	0.000	0.000
227	A	521	ASN	0	0.012	0.001	35.962	0.088	0.088	0.000	0.000	0.000	0.000
228	A	522	ALA	0	0.010	-0.002	34.712	0.200	0.200	0.000	0.000	0.000	0.000
229	A	523	ILE	0	-0.008	0.009	29.909	-0.252	-0.252	0.000	0.000	0.000	0.000
230	A	524	ARG	1	0.917	0.973	29.193	10.077	10.077	0.000	0.000	0.000	0.000
231	A	525	PHE	0	0.014	-0.004	26.826	-0.381	-0.381	0.000	0.000	0.000	0.000
232	A	526	TYR	0	0.018	-0.001	23.733	0.237	0.237	0.000	0.000	0.000	0.000
233	A	527	ARG	1	0.828	0.884	21.668	13.424	13.424	0.000	0.000	0.000	0.000
234	A	528	GLN	0	-0.013	0.001	16.949	0.380	0.380	0.000	0.000	0.000	0.000
235	A	529	GLU	-1	-0.811	-0.905	17.858	-16.547	-16.547	0.000	0.000	0.000	0.000
236	A	530	VAL	0	0.018	0.017	18.925	-0.231	-0.231	0.000	0.000	0.000	0.000
237	A	531	TRP	0	0.006	0.005	18.623	0.218	0.218	0.000	0.000	0.000	0.000
238	A	532	ALA	0	-0.013	-0.011	15.274	-0.149	-0.149	0.000	0.000	0.000	0.000
239	A	533	LYS	1	0.887	0.958	17.109	15.860	15.860	0.000	0.000	0.000	0.000
240	A	534	LEU	0	0.006	-0.002	19.473	0.236	0.236	0.000	0.000	0.000	0.000
241	A	535	GLN	0	0.002	-0.008	17.220	0.026	0.026	0.000	0.000	0.000	0.000
242	A	536	ASP	-1	-0.884	-0.934	15.963	-18.217	-18.217	0.000	0.000	0.000	0.000
243	A	537	LEU	0	-0.002	-0.008	17.563	0.257	0.257	0.000	0.000	0.000	0.000
244	A	538	ALA	0	-0.012	0.001	21.241	0.450	0.450	0.000	0.000	0.000	0.000
245	A	539	PHE	0	-0.033	-0.027	17.699	0.355	0.355	0.000	0.000	0.000	0.000
246	A	540	ARG	1	0.891	0.943	17.156	15.826	15.826	0.000	0.000	0.000	0.000
247	A	541	SER	0	-0.015	0.012	20.159	0.441	0.441	0.000	0.000	0.000	0.000
248	A	542	HIS	0	-0.083	-0.051	22.533	0.887	0.887	0.000	0.000	0.000	0.000
249	A	543	ILE	0	-0.082	-0.031	17.849	0.008	0.008	0.000	0.000	0.000	0.000
250	A	544	SER	-1	-0.903	-0.936	20.748	-14.745	-14.745	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:294:SER)