FMO DATABASE

FMODB ID: NLM7Q

Calculation Name: 5YNL-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5YNL

Chain ID: A

ChEMBL ID:

UniProt ID: A0A2R2

Base Structure: X-ray

Registration Date: 2025-10-06

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	302
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4305214.573815
FMO2-HF: Nuclear repulsion	4191208.529641
FMO2-HF: Total energy	-114006.044174
FMO2-MP2: Total energy	-114336.260755

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:1:MET)

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

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.
-124.067	-120.693	1.337	-1.458	-3.255	-0.016

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.813 / q_NPA : 0.903

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	3	PRO	0	0.004	0.026	3.421	1.736	3.237	1.238	-0.530	-2.210	-0.008
217	A	233	ASP	-1	-0.948	-0.976	4.264	-47.726	-47.560	-0.001	-0.013	-0.152	0.000
218	A	234	ARG	1	0.702	0.840	3.014	29.773	31.493	0.101	-0.909	-0.913	-0.008
219	A	235	THR	0	0.029	0.006	4.766	1.110	1.097	-0.001	-0.006	0.020	0.000
4	A	4	ALA	0	0.019	0.000	5.883	2.185	2.185	0.000	0.000	0.000	0.000
5	A	5	THR	0	0.009	0.001	6.743	2.825	2.825	0.000	0.000	0.000	0.000
6	A	6	SER	0	0.020	0.015	10.168	-1.325	-1.325	0.000	0.000	0.000	0.000
7	A	7	PRO	0	-0.045	-0.025	10.206	1.271	1.271	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.041	-0.012	10.998	1.018	1.018	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.011	0.012	15.617	1.203	1.203	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.002	0.007	18.190	-0.096	-0.096	0.000	0.000	0.000	0.000
11	A	11	THR	0	-0.027	-0.023	19.553	-0.444	-0.444	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.003	0.010	20.315	-0.136	-0.136	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.939	0.985	14.171	17.831	17.831	0.000	0.000	0.000	0.000
14	A	14	THR	0	0.001	-0.007	20.411	0.699	0.699	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.036	0.022	21.954	-0.557	-0.557	0.000	0.000	0.000	0.000
16	A	16	GLY	0	-0.005	0.006	23.269	0.625	0.625	0.000	0.000	0.000	0.000
17	A	17	ILE	0	-0.007	-0.003	25.729	-0.285	-0.285	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.029	-0.021	28.137	0.393	0.393	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.049	0.046	29.949	-0.217	-0.217	0.000	0.000	0.000	0.000
20	A	20	CYS	0	-0.002	-0.010	32.575	0.242	0.242	0.000	0.000	0.000	0.000
21	A	21	PRO	0	0.053	0.036	34.337	-0.139	-0.139	0.000	0.000	0.000	0.000
22	A	22	PHE	0	0.007	0.010	36.151	0.215	0.215	0.000	0.000	0.000	0.000
23	A	23	SER	0	0.021	-0.013	35.957	-0.421	-0.421	0.000	0.000	0.000	0.000
24	A	24	GLY	0	-0.006	0.018	37.821	0.115	0.115	0.000	0.000	0.000	0.000
25	A	25	GLY	0	-0.010	-0.013	37.970	-0.022	-0.022	0.000	0.000	0.000	0.000
26	A	26	GLN	0	0.004	-0.017	38.957	-0.119	-0.119	0.000	0.000	0.000	0.000
27	A	27	PRO	0	0.006	0.022	39.091	0.149	0.149	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.882	0.943	33.853	9.132	9.132	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.029	0.016	40.011	0.149	0.149	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.031	0.010	40.167	-0.183	-0.183	0.000	0.000	0.000	0.000
31	A	31	VAL	0	-0.015	-0.016	40.014	-0.120	-0.120	0.000	0.000	0.000	0.000
32	A	32	HIS	1	0.785	0.936	33.588	9.049	9.049	0.000	0.000	0.000	0.000
33	A	33	SER	0	0.109	0.041	37.172	-0.184	-0.184	0.000	0.000	0.000	0.000
34	A	34	GLY	0	-0.010	0.022	34.204	-0.031	-0.031	0.000	0.000	0.000	0.000
35	A	35	PRO	0	-0.008	-0.017	31.738	-0.117	-0.117	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.041	0.037	32.692	-0.149	-0.149	0.000	0.000	0.000	0.000
37	A	37	GLN	0	0.047	0.015	35.013	-0.158	-0.158	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.037	-0.001	27.089	-0.030	-0.030	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.006	-0.005	31.016	-0.142	-0.142	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.926	-0.973	32.437	-7.971	-7.971	0.000	0.000	0.000	0.000
41	A	41	SER	0	-0.104	-0.048	31.303	-0.020	-0.020	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.069	0.033	31.218	-0.111	-0.111	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.023	-0.015	24.626	-0.203	-0.203	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.011	-0.009	26.622	-0.323	-0.323	0.000	0.000	0.000	0.000
45	A	45	ASN	0	0.069	0.044	27.277	-0.199	-0.199	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.791	-0.897	24.845	-10.979	-10.979	0.000	0.000	0.000	0.000
47	A	47	ILE	0	-0.045	-0.021	22.462	-0.474	-0.474	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.929	-0.968	22.739	-10.415	-10.415	0.000	0.000	0.000	0.000
49	A	49	ASN	0	-0.078	-0.047	24.384	0.033	0.033	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.060	-0.013	18.318	-0.136	-0.136	0.000	0.000	0.000	0.000
51	A	51	GLY	0	-0.024	-0.008	19.328	-0.622	-0.622	0.000	0.000	0.000	0.000
52	A	52	TRP	0	-0.065	-0.031	16.286	-0.198	-0.198	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.010	-0.007	22.040	0.666	0.666	0.000	0.000	0.000	0.000
54	A	54	VAL	0	0.035	0.010	24.790	-0.444	-0.444	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.836	-0.898	27.238	-10.178	-10.178	0.000	0.000	0.000	0.000
56	A	56	PHE	0	0.021	-0.012	29.145	-0.218	-0.218	0.000	0.000	0.000	0.000
57	A	57	ALA	0	-0.019	-0.002	31.621	0.210	0.210	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.042	0.023	35.000	0.257	0.257	0.000	0.000	0.000	0.000
59	A	59	ALA	0	-0.013	-0.027	36.468	-0.136	-0.136	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.893	-0.940	37.864	-7.501	-7.501	0.000	0.000	0.000	0.000
61	A	61	ALA	0	-0.090	-0.031	35.476	0.034	0.034	0.000	0.000	0.000	0.000
62	A	62	LEU	-1	-0.930	-0.964	34.851	-8.548	-8.548	0.000	0.000	0.000	0.000
63	A	79	LYS	1	0.988	0.992	42.308	7.289	7.289	0.000	0.000	0.000	0.000
64	A	80	GLN	0	-0.005	-0.012	41.592	-0.195	-0.195	0.000	0.000	0.000	0.000
65	A	81	PRO	0	0.059	0.040	40.567	-0.053	-0.053	0.000	0.000	0.000	0.000
66	A	82	ARG	1	1.051	1.017	40.684	6.714	6.714	0.000	0.000	0.000	0.000
67	A	83	LEU	0	-0.077	-0.016	41.382	0.094	0.094	0.000	0.000	0.000	0.000
68	A	84	VAL	0	0.072	0.030	36.284	-0.103	-0.103	0.000	0.000	0.000	0.000
69	A	85	SER	0	0.039	0.052	36.831	-0.318	-0.318	0.000	0.000	0.000	0.000
70	A	86	ARG	1	0.909	0.948	36.874	7.379	7.379	0.000	0.000	0.000	0.000
71	A	87	VAL	0	0.022	0.006	36.150	-0.093	-0.093	0.000	0.000	0.000	0.000
72	A	88	THR	0	-0.020	-0.038	32.566	-0.242	-0.242	0.000	0.000	0.000	0.000
73	A	89	LYS	1	0.975	1.004	32.449	8.232	8.232	0.000	0.000	0.000	0.000
74	A	90	ASP	-1	-0.840	-0.907	33.520	-9.186	-9.186	0.000	0.000	0.000	0.000
75	A	91	VAL	0	0.008	0.000	29.399	-0.201	-0.201	0.000	0.000	0.000	0.000
76	A	92	ALA	0	0.000	0.001	29.090	-0.376	-0.376	0.000	0.000	0.000	0.000
77	A	93	ASP	-1	-0.973	-0.983	29.288	-9.900	-9.900	0.000	0.000	0.000	0.000
78	A	94	ARG	1	0.772	0.859	30.952	9.084	9.084	0.000	0.000	0.000	0.000
79	A	95	VAL	0	0.013	0.006	25.137	-0.164	-0.164	0.000	0.000	0.000	0.000
80	A	96	TYR	0	0.018	0.008	25.604	-0.179	-0.179	0.000	0.000	0.000	0.000
81	A	97	ALA	0	-0.022	0.009	27.132	-0.228	-0.228	0.000	0.000	0.000	0.000
82	A	98	HIS	1	0.805	0.912	26.300	11.128	11.128	0.000	0.000	0.000	0.000
83	A	99	ALA	0	0.060	0.029	22.534	-0.279	-0.279	0.000	0.000	0.000	0.000
84	A	100	SER	0	-0.074	-0.058	22.975	-0.393	-0.393	0.000	0.000	0.000	0.000
85	A	101	LYS	1	0.837	0.922	25.335	10.921	10.921	0.000	0.000	0.000	0.000
86	A	102	GLY	0	0.033	0.025	21.377	0.016	0.016	0.000	0.000	0.000	0.000
87	A	103	GLN	0	-0.029	-0.027	21.225	-0.291	-0.291	0.000	0.000	0.000	0.000
88	A	104	LEU	0	0.026	0.025	16.716	-0.198	-0.198	0.000	0.000	0.000	0.000
89	A	105	THR	0	-0.072	-0.034	20.543	0.959	0.959	0.000	0.000	0.000	0.000
90	A	106	VAL	0	0.031	0.009	22.008	-0.404	-0.404	0.000	0.000	0.000	0.000
91	A	107	THR	0	-0.014	-0.021	24.306	0.740	0.740	0.000	0.000	0.000	0.000
92	A	108	LEU	0	0.008	0.005	26.568	-0.136	-0.136	0.000	0.000	0.000	0.000
93	A	109	GLY	0	0.059	0.013	28.880	0.388	0.388	0.000	0.000	0.000	0.000
94	A	110	GLY	0	-0.024	-0.041	30.402	0.264	0.264	0.000	0.000	0.000	0.000
95	A	111	ASP	0	-0.005	-0.012	31.887	-0.314	-0.314	0.000	0.000	0.000	0.000
96	A	112	HIS	1	0.926	0.957	24.994	12.072	12.072	0.000	0.000	0.000	0.000
97	A	113	SER	0	0.014	-0.013	29.436	-0.240	-0.240	0.000	0.000	0.000	0.000
98	A	114	LEU	0	-0.026	-0.026	30.282	0.004	0.004	0.000	0.000	0.000	0.000
99	A	115	ALA	0	0.022	0.016	26.016	-0.152	-0.152	0.000	0.000	0.000	0.000
100	A	116	MET	0	-0.014	0.009	26.881	-0.202	-0.202	0.000	0.000	0.000	0.000
101	A	117	GLY	0	0.035	0.030	28.992	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	118	THR	0	-0.003	-0.014	24.781	-0.328	-0.328	0.000	0.000	0.000	0.000
103	A	119	VAL	0	-0.012	0.014	22.028	-0.499	-0.499	0.000	0.000	0.000	0.000
104	A	120	SER	0	0.040	-0.005	23.688	-0.390	-0.390	0.000	0.000	0.000	0.000
105	A	121	GLY	0	-0.036	-0.023	25.962	0.012	0.012	0.000	0.000	0.000	0.000
106	A	122	THR	0	-0.002	-0.005	19.673	-0.175	-0.175	0.000	0.000	0.000	0.000
107	A	123	PHE	0	0.000	-0.010	18.119	-0.423	-0.423	0.000	0.000	0.000	0.000
108	A	124	LYS	1	0.865	0.954	21.702	11.030	11.030	0.000	0.000	0.000	0.000
109	A	125	ALA	0	-0.033	-0.011	22.132	0.296	0.296	0.000	0.000	0.000	0.000
110	A	126	TYR	0	0.003	-0.003	17.215	-0.607	-0.607	0.000	0.000	0.000	0.000
111	A	127	PRO	0	0.021	0.004	18.612	-0.485	-0.485	0.000	0.000	0.000	0.000
112	A	128	GLU	-1	-0.864	-0.918	14.457	-18.589	-18.589	0.000	0.000	0.000	0.000
113	A	129	ALA	0	-0.003	0.017	14.175	-1.793	-1.793	0.000	0.000	0.000	0.000
114	A	130	CYS	0	-0.104	-0.044	12.593	-0.252	-0.252	0.000	0.000	0.000	0.000
115	A	131	LEU	0	-0.005	-0.009	15.041	0.329	0.329	0.000	0.000	0.000	0.000
116	A	132	ILE	0	0.018	0.008	12.910	0.093	0.093	0.000	0.000	0.000	0.000
117	A	133	TRP	0	-0.033	-0.029	17.516	0.440	0.440	0.000	0.000	0.000	0.000
118	A	134	VAL	0	0.008	0.005	19.448	-0.018	-0.018	0.000	0.000	0.000	0.000
119	A	135	ASP	-1	-0.750	-0.868	22.032	-10.851	-10.851	0.000	0.000	0.000	0.000
120	A	136	ALA	0	0.022	0.018	25.705	-0.189	-0.189	0.000	0.000	0.000	0.000
121	A	137	HIS	1	0.773	0.869	28.469	10.238	10.238	0.000	0.000	0.000	0.000
122	A	138	ALA	0	0.051	0.017	27.152	-0.393	-0.393	0.000	0.000	0.000	0.000
123	A	139	ASP	-1	-0.861	-0.922	27.829	-10.834	-10.834	0.000	0.000	0.000	0.000
124	A	140	ILE	0	0.011	0.008	26.403	-0.049	-0.049	0.000	0.000	0.000	0.000
125	A	141	ASN	0	0.005	0.018	30.058	-0.038	-0.038	0.000	0.000	0.000	0.000
126	A	142	THR	0	0.063	0.034	33.826	0.080	0.080	0.000	0.000	0.000	0.000
127	A	143	PRO	0	0.003	-0.012	35.401	0.188	0.188	0.000	0.000	0.000	0.000
128	A	144	HIS	0	-0.039	-0.012	38.662	0.242	0.242	0.000	0.000	0.000	0.000
129	A	145	THR	0	-0.007	-0.018	35.898	0.128	0.128	0.000	0.000	0.000	0.000
130	A	146	THR	0	-0.095	-0.036	37.843	0.068	0.068	0.000	0.000	0.000	0.000
131	A	147	GLU	-1	-0.907	-0.940	39.250	-7.491	-7.491	0.000	0.000	0.000	0.000
132	A	148	SER	0	0.004	0.010	40.249	0.105	0.105	0.000	0.000	0.000	0.000
133	A	149	GLY	0	0.001	-0.007	41.564	0.073	0.073	0.000	0.000	0.000	0.000
134	A	150	ARG	1	0.745	0.850	36.595	8.465	8.465	0.000	0.000	0.000	0.000
135	A	151	LEU	0	0.057	-0.001	36.152	-0.129	-0.129	0.000	0.000	0.000	0.000
136	A	152	HIS	0	0.000	0.011	32.583	0.102	0.102	0.000	0.000	0.000	0.000
137	A	153	GLY	0	0.066	0.028	32.909	-0.288	-0.288	0.000	0.000	0.000	0.000
138	A	154	CYS	0	-0.009	0.016	32.955	0.016	0.016	0.000	0.000	0.000	0.000
139	A	155	PRO	0	-0.018	0.016	28.835	-0.063	-0.063	0.000	0.000	0.000	0.000
140	A	156	VAL	0	0.043	0.006	25.073	-0.124	-0.124	0.000	0.000	0.000	0.000
141	A	157	SER	0	-0.047	-0.027	27.679	-0.061	-0.061	0.000	0.000	0.000	0.000
142	A	158	PHE	0	0.023	-0.004	30.491	0.124	0.124	0.000	0.000	0.000	0.000
143	A	159	LEU	0	-0.031	-0.010	25.063	-0.066	-0.066	0.000	0.000	0.000	0.000
144	A	160	LEU	0	-0.023	-0.014	23.518	-0.331	-0.331	0.000	0.000	0.000	0.000
145	A	161	GLY	0	0.005	0.020	26.837	0.009	0.009	0.000	0.000	0.000	0.000
146	A	162	LEU	0	-0.014	-0.014	29.689	0.163	0.163	0.000	0.000	0.000	0.000
147	A	163	ASP	-1	-0.875	-0.958	32.850	-9.046	-9.046	0.000	0.000	0.000	0.000
148	A	164	GLY	0	0.002	-0.014	34.959	0.316	0.316	0.000	0.000	0.000	0.000
149	A	165	THR	0	-0.060	-0.015	33.592	0.123	0.123	0.000	0.000	0.000	0.000
150	A	166	SER	0	-0.009	-0.036	33.828	-0.342	-0.342	0.000	0.000	0.000	0.000
151	A	167	SER	0	-0.028	-0.016	35.364	0.142	0.142	0.000	0.000	0.000	0.000
152	A	168	GLU	-1	-0.845	-0.896	36.860	-8.521	-8.521	0.000	0.000	0.000	0.000
153	A	169	GLU	-1	-0.933	-0.946	38.673	-7.642	-7.642	0.000	0.000	0.000	0.000
154	A	170	ILE	0	-0.048	-0.032	39.934	0.196	0.196	0.000	0.000	0.000	0.000
155	A	171	PRO	0	-0.056	0.004	37.360	0.152	0.152	0.000	0.000	0.000	0.000
156	A	172	GLU	-1	-0.825	-0.939	40.276	-7.860	-7.860	0.000	0.000	0.000	0.000
157	A	173	PHE	0	-0.067	-0.042	34.847	-0.045	-0.045	0.000	0.000	0.000	0.000
158	A	174	SER	0	0.022	0.000	35.792	-0.169	-0.169	0.000	0.000	0.000	0.000
159	A	175	TRP	0	-0.076	-0.057	31.040	-0.144	-0.144	0.000	0.000	0.000	0.000
160	A	176	ILE	0	-0.017	0.007	29.899	-0.269	-0.269	0.000	0.000	0.000	0.000
161	A	177	LYS	1	0.888	0.941	29.463	9.455	9.455	0.000	0.000	0.000	0.000
162	A	178	PRO	0	0.026	0.007	28.065	-0.292	-0.292	0.000	0.000	0.000	0.000
163	A	179	CYS	0	-0.019	0.010	23.352	-0.056	-0.056	0.000	0.000	0.000	0.000
164	A	180	LEU	0	-0.027	0.002	20.011	-0.761	-0.761	0.000	0.000	0.000	0.000
165	A	181	LYS	1	0.924	0.961	18.944	15.683	15.683	0.000	0.000	0.000	0.000
166	A	182	PRO	0	0.063	0.028	20.170	-0.528	-0.528	0.000	0.000	0.000	0.000
167	A	183	GLU	-1	-0.863	-0.945	16.974	-16.158	-16.158	0.000	0.000	0.000	0.000
168	A	184	ARG	1	0.841	0.911	12.544	19.992	19.992	0.000	0.000	0.000	0.000
169	A	185	ILE	0	-0.006	0.015	16.582	-0.461	-0.461	0.000	0.000	0.000	0.000
170	A	186	VAL	0	-0.049	-0.017	15.042	-0.052	-0.052	0.000	0.000	0.000	0.000
171	A	187	TYR	0	0.001	-0.012	18.350	-0.046	-0.046	0.000	0.000	0.000	0.000
172	A	188	ILE	0	-0.007	-0.019	15.914	-0.393	-0.393	0.000	0.000	0.000	0.000
173	A	189	GLY	0	0.057	0.023	20.585	0.321	0.321	0.000	0.000	0.000	0.000
174	A	190	LEU	0	-0.050	0.000	23.788	0.569	0.569	0.000	0.000	0.000	0.000
175	A	191	ARG	1	0.826	0.909	26.332	10.427	10.427	0.000	0.000	0.000	0.000
176	A	192	ASP	-1	-0.887	-0.943	29.748	-8.928	-8.928	0.000	0.000	0.000	0.000
177	A	193	ILE	0	-0.031	-0.004	29.615	-0.225	-0.225	0.000	0.000	0.000	0.000
178	A	194	ASP	-1	-0.807	-0.888	32.600	-8.687	-8.687	0.000	0.000	0.000	0.000
179	A	195	ALA	0	-0.015	-0.025	32.979	-0.266	-0.266	0.000	0.000	0.000	0.000
180	A	196	GLY	0	0.015	-0.004	31.109	-0.133	-0.133	0.000	0.000	0.000	0.000
181	A	197	GLU	-1	-0.832	-0.911	30.993	-9.423	-9.423	0.000	0.000	0.000	0.000
182	A	198	ARG	1	1.007	0.994	30.518	8.977	8.977	0.000	0.000	0.000	0.000
183	A	199	LYS	1	0.787	0.879	30.473	9.019	9.019	0.000	0.000	0.000	0.000
184	A	200	ILE	0	0.041	0.021	29.480	-0.145	-0.145	0.000	0.000	0.000	0.000
185	A	201	LEU	0	0.033	0.019	25.543	-0.307	-0.307	0.000	0.000	0.000	0.000
186	A	202	LYS	1	0.891	0.950	26.155	9.915	9.915	0.000	0.000	0.000	0.000
187	A	203	ASP	-1	-0.845	-0.918	27.508	-9.932	-9.932	0.000	0.000	0.000	0.000
188	A	204	ASN	0	-0.059	-0.034	25.618	-0.099	-0.099	0.000	0.000	0.000	0.000
189	A	205	ASN	0	-0.057	-0.026	22.072	-0.535	-0.535	0.000	0.000	0.000	0.000
190	A	206	ILE	0	0.040	0.037	21.169	-0.688	-0.688	0.000	0.000	0.000	0.000
191	A	207	LYS	1	0.933	0.990	16.796	17.752	17.752	0.000	0.000	0.000	0.000
192	A	208	CYS	0	-0.021	-0.018	19.973	0.044	0.044	0.000	0.000	0.000	0.000
193	A	209	PHE	0	-0.031	-0.013	16.225	0.165	0.165	0.000	0.000	0.000	0.000
194	A	210	SER	0	0.008	-0.025	21.135	0.278	0.278	0.000	0.000	0.000	0.000
195	A	211	MET	0	0.024	0.014	23.562	-0.634	-0.634	0.000	0.000	0.000	0.000
196	A	212	PHE	0	0.038	0.035	25.099	-0.240	-0.240	0.000	0.000	0.000	0.000
197	A	213	HIS	0	-0.020	0.002	21.051	-0.121	-0.121	0.000	0.000	0.000	0.000
198	A	214	VAL	0	-0.003	-0.004	20.276	-0.678	-0.678	0.000	0.000	0.000	0.000
199	A	215	ASP	-1	-0.892	-0.950	21.840	-11.832	-11.832	0.000	0.000	0.000	0.000
200	A	216	LYS	1	0.844	0.939	23.117	13.128	13.128	0.000	0.000	0.000	0.000
201	A	217	TYR	0	-0.052	-0.037	18.305	0.131	0.131	0.000	0.000	0.000	0.000
202	A	218	GLY	0	0.064	0.045	18.316	-0.680	-0.680	0.000	0.000	0.000	0.000
203	A	219	ILE	0	0.005	-0.009	15.951	-0.791	-0.791	0.000	0.000	0.000	0.000
204	A	220	GLY	0	0.042	0.027	13.098	-0.789	-0.789	0.000	0.000	0.000	0.000
205	A	221	LYS	1	0.941	0.971	12.621	19.883	19.883	0.000	0.000	0.000	0.000
206	A	222	VAL	0	-0.009	-0.006	13.995	-0.725	-0.725	0.000	0.000	0.000	0.000
207	A	223	VAL	0	0.016	0.013	11.127	-0.086	-0.086	0.000	0.000	0.000	0.000
208	A	224	GLU	-1	-0.811	-0.899	7.109	-36.763	-36.763	0.000	0.000	0.000	0.000
209	A	225	MET	0	-0.044	-0.027	10.110	-0.761	-0.761	0.000	0.000	0.000	0.000
210	A	226	ALA	0	-0.019	-0.004	12.713	0.584	0.584	0.000	0.000	0.000	0.000
211	A	227	LEU	0	-0.005	-0.001	7.794	0.355	0.355	0.000	0.000	0.000	0.000
212	A	228	ASP	-1	-0.861	-0.929	7.636	-38.096	-38.096	0.000	0.000	0.000	0.000
213	A	229	HIS	0	-0.055	-0.016	9.537	0.605	0.605	0.000	0.000	0.000	0.000
214	A	230	VAL	0	-0.003	-0.005	12.136	0.099	0.099	0.000	0.000	0.000	0.000
215	A	231	ASN	0	-0.023	-0.029	7.987	-1.355	-1.355	0.000	0.000	0.000	0.000
216	A	232	PRO	0	0.050	0.034	6.798	-4.765	-4.765	0.000	0.000	0.000	0.000
220	A	236	ARG	1	0.812	0.897	7.393	26.655	26.655	0.000	0.000	0.000	0.000
221	A	237	PRO	0	0.042	0.021	10.343	-1.317	-1.317	0.000	0.000	0.000	0.000
222	A	238	ILE	0	0.014	0.001	9.864	0.323	0.323	0.000	0.000	0.000	0.000
223	A	239	HIS	0	-0.010	-0.010	13.936	0.380	0.380	0.000	0.000	0.000	0.000
224	A	240	LEU	0	0.026	0.019	15.987	-0.368	-0.368	0.000	0.000	0.000	0.000
225	A	241	SER	0	-0.016	-0.032	18.402	0.971	0.971	0.000	0.000	0.000	0.000
226	A	242	PHE	0	0.016	0.000	19.696	0.068	0.068	0.000	0.000	0.000	0.000
227	A	243	ASP	-1	-0.793	-0.870	23.116	-10.176	-10.176	0.000	0.000	0.000	0.000
228	A	244	VAL	0	0.015	-0.002	26.056	-0.185	-0.185	0.000	0.000	0.000	0.000
229	A	245	ASP	-1	-0.889	-0.934	27.735	-10.188	-10.188	0.000	0.000	0.000	0.000
230	A	246	ALA	0	0.015	0.013	25.086	0.180	0.180	0.000	0.000	0.000	0.000
231	A	247	LEU	0	-0.051	-0.019	24.015	-0.206	-0.206	0.000	0.000	0.000	0.000
232	A	248	ASP	-1	-0.749	-0.882	27.307	-9.472	-9.472	0.000	0.000	0.000	0.000
233	A	249	PRO	0	-0.091	-0.047	27.021	0.269	0.269	0.000	0.000	0.000	0.000
234	A	250	SER	0	0.015	0.012	29.485	0.031	0.031	0.000	0.000	0.000	0.000
235	A	251	VAL	0	0.008	-0.001	30.524	0.250	0.250	0.000	0.000	0.000	0.000
236	A	252	ALA	0	0.042	0.018	32.044	-0.046	-0.046	0.000	0.000	0.000	0.000
237	A	253	PRO	0	-0.028	-0.021	33.106	-0.118	-0.118	0.000	0.000	0.000	0.000
238	A	254	SER	0	-0.055	0.001	31.392	0.059	0.059	0.000	0.000	0.000	0.000
239	A	255	THR	0	-0.033	-0.025	33.393	0.174	0.174	0.000	0.000	0.000	0.000
240	A	256	GLY	0	0.049	0.044	33.674	0.138	0.138	0.000	0.000	0.000	0.000
241	A	257	THR	0	-0.028	-0.038	33.811	0.142	0.142	0.000	0.000	0.000	0.000
242	A	258	ALA	0	-0.006	0.008	33.189	0.160	0.160	0.000	0.000	0.000	0.000
243	A	259	VAL	0	0.006	0.003	35.319	0.041	0.041	0.000	0.000	0.000	0.000
244	A	260	ARG	1	0.833	0.911	30.652	8.859	8.859	0.000	0.000	0.000	0.000
245	A	261	GLY	0	0.029	0.009	29.436	0.013	0.013	0.000	0.000	0.000	0.000
246	A	262	GLY	0	-0.051	-0.029	27.915	-0.073	-0.073	0.000	0.000	0.000	0.000
247	A	263	LEU	0	0.014	0.009	21.364	-0.096	-0.096	0.000	0.000	0.000	0.000
248	A	264	THR	0	-0.021	-0.056	22.926	0.402	0.402	0.000	0.000	0.000	0.000
249	A	265	PHE	0	0.028	0.005	22.334	-0.419	-0.419	0.000	0.000	0.000	0.000
250	A	266	ARG	1	0.963	0.979	19.919	12.431	12.431	0.000	0.000	0.000	0.000
251	A	267	GLU	-1	-0.799	-0.875	18.465	-13.945	-13.945	0.000	0.000	0.000	0.000
252	A	268	GLY	0	0.039	0.014	18.072	-0.724	-0.724	0.000	0.000	0.000	0.000
253	A	269	HIS	1	0.885	0.932	16.311	14.871	14.871	0.000	0.000	0.000	0.000
254	A	270	TYR	0	0.062	0.028	9.908	-0.363	-0.363	0.000	0.000	0.000	0.000
255	A	271	ILE	0	-0.019	-0.013	13.460	-1.180	-1.180	0.000	0.000	0.000	0.000
256	A	272	CYS	0	-0.039	-0.023	14.145	-0.745	-0.745	0.000	0.000	0.000	0.000
257	A	273	GLU	-1	-0.838	-0.928	11.762	-18.141	-18.141	0.000	0.000	0.000	0.000
258	A	274	ALA	0	0.020	0.013	9.034	-1.058	-1.058	0.000	0.000	0.000	0.000
259	A	275	ILE	0	-0.010	-0.012	8.733	-2.557	-2.557	0.000	0.000	0.000	0.000
260	A	276	ALA	0	0.005	0.026	10.582	-1.472	-1.472	0.000	0.000	0.000	0.000
261	A	277	GLU	-1	-0.948	-0.965	5.627	-31.347	-31.347	0.000	0.000	0.000	0.000
262	A	278	THR	0	-0.085	-0.062	6.065	-3.434	-3.434	0.000	0.000	0.000	0.000
263	A	279	ASN	0	-0.029	-0.026	7.141	0.489	0.489	0.000	0.000	0.000	0.000
264	A	280	LEU	0	-0.043	-0.029	6.813	1.662	1.662	0.000	0.000	0.000	0.000
265	A	281	LEU	0	-0.042	-0.002	11.287	1.406	1.406	0.000	0.000	0.000	0.000
266	A	282	VAL	0	-0.005	0.002	14.491	0.630	0.630	0.000	0.000	0.000	0.000
267	A	283	SER	0	-0.025	-0.031	17.564	1.074	1.074	0.000	0.000	0.000	0.000
268	A	284	LEU	0	0.038	0.027	18.574	-0.799	-0.799	0.000	0.000	0.000	0.000
269	A	285	ASP	-1	-0.782	-0.846	20.968	-12.424	-12.424	0.000	0.000	0.000	0.000
270	A	286	ILE	0	0.013	0.015	21.966	-0.277	-0.277	0.000	0.000	0.000	0.000
271	A	287	MET	0	-0.043	-0.016	25.534	0.727	0.727	0.000	0.000	0.000	0.000
272	A	288	GLU	0	-0.091	-0.096	28.506	0.367	0.367	0.000	0.000	0.000	0.000
273	A	289	ILE	0	0.057	0.057	28.116	0.171	0.171	0.000	0.000	0.000	0.000
274	A	290	ASN	0	-0.041	-0.066	31.572	0.070	0.070	0.000	0.000	0.000	0.000
275	A	291	PRO	0	0.079	0.028	35.364	-0.029	-0.029	0.000	0.000	0.000	0.000
276	A	292	SER	0	-0.016	0.007	33.684	0.183	0.183	0.000	0.000	0.000	0.000
277	A	293	LEU	0	-0.040	-0.015	33.616	-0.189	-0.189	0.000	0.000	0.000	0.000
278	A	294	GLY	0	0.020	0.007	36.288	0.105	0.105	0.000	0.000	0.000	0.000
279	A	295	ALA	0	-0.011	0.003	39.516	0.184	0.184	0.000	0.000	0.000	0.000
280	A	296	LEU	0	0.031	0.015	38.977	-0.112	-0.112	0.000	0.000	0.000	0.000
281	A	297	ALA	0	-0.008	-0.001	42.141	0.070	0.070	0.000	0.000	0.000	0.000
282	A	298	SER	0	-0.064	-0.025	37.992	-0.102	-0.102	0.000	0.000	0.000	0.000
283	A	299	VAL	0	0.055	0.016	38.353	0.021	0.021	0.000	0.000	0.000	0.000
284	A	300	ALA	0	0.040	0.022	35.111	-0.144	-0.144	0.000	0.000	0.000	0.000
285	A	301	GLN	0	0.018	0.006	31.849	-0.288	-0.288	0.000	0.000	0.000	0.000
286	A	302	THR	0	0.050	0.020	29.742	-0.430	-0.430	0.000	0.000	0.000	0.000
287	A	303	VAL	0	-0.003	0.005	28.970	-0.346	-0.346	0.000	0.000	0.000	0.000
288	A	304	ASP	-1	-0.828	-0.903	28.694	-9.738	-9.738	0.000	0.000	0.000	0.000
289	A	305	VAL	0	-0.056	-0.016	24.646	-0.432	-0.432	0.000	0.000	0.000	0.000
290	A	306	GLY	0	0.031	0.003	24.445	-0.500	-0.500	0.000	0.000	0.000	0.000
291	A	307	ARG	1	0.814	0.890	24.400	9.576	9.576	0.000	0.000	0.000	0.000
292	A	308	SER	0	0.007	0.003	22.592	-0.561	-0.561	0.000	0.000	0.000	0.000
293	A	309	LEU	0	-0.048	-0.024	20.120	-0.558	-0.558	0.000	0.000	0.000	0.000
294	A	310	VAL	0	-0.003	-0.004	19.413	-0.686	-0.686	0.000	0.000	0.000	0.000
295	A	311	ARG	1	0.818	0.880	19.715	11.469	11.469	0.000	0.000	0.000	0.000
296	A	312	CYS	0	-0.036	0.009	15.128	-0.572	-0.572	0.000	0.000	0.000	0.000
297	A	313	ALA	0	-0.030	-0.013	15.249	-0.992	-0.992	0.000	0.000	0.000	0.000
298	A	314	LEU	0	-0.042	-0.028	15.303	-0.855	-0.855	0.000	0.000	0.000	0.000
299	A	315	GLY	0	0.016	0.015	13.469	-0.026	-0.026	0.000	0.000	0.000	0.000
300	A	316	GLU	-1	-0.871	-0.922	14.421	-12.807	-12.807	0.000	0.000	0.000	0.000
301	A	317	THR	0	-0.052	-0.033	10.874	-0.211	-0.211	0.000	0.000	0.000	0.000
302	A	318	LEU	-1	-0.966	-0.962	14.240	-14.633	-14.633	0.000	0.000	0.000	0.000

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