FMO DATABASE

FMODB ID: LGZ19

Calculation Name: 3FRK-B-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3FRK

Chain ID: B

ChEMBL ID:

UniProt ID: Q6TFC4

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	364
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6224193.305293
FMO2-HF: Nuclear repulsion	6080629.063661
FMO2-HF: Total energy	-143564.241632
FMO2-MP2: Total energy	-143989.480832

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.
-142.235	-133.349	16.578	-8.583	-16.884	-0.08

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 : 0.830 / q_NPA : 0.931

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	ILE	0	0.031	0.024	2.484	0.753	2.504	2.533	-1.150	-3.134	-0.004
4	A	4	SER	0	0.012	0.002	4.941	2.175	2.244	-0.001	-0.007	-0.061	0.000
303	A	303	GLY	0	-0.002	0.015	4.100	-14.411	-14.319	-0.001	-0.073	-0.019	0.000
352	A	352	GLU	-1	-0.812	-0.910	2.827	-51.679	-49.648	0.657	-1.054	-1.635	-0.012
353	A	353	GLU	-1	-0.900	-0.944	2.420	-44.215	-42.417	1.507	-0.825	-2.480	-0.006
354	A	354	ILE	0	0.001	-0.003	3.412	0.312	0.284	0.027	0.279	-0.278	0.000
356	A	356	TYR	0	0.038	-0.006	2.528	-24.200	-21.176	11.857	-5.676	-9.205	-0.058
357	A	357	VAL	0	-0.049	-0.037	4.948	-0.451	-0.302	-0.001	-0.077	-0.072	0.000
5	A	5	PHE	0	0.041	0.028	8.729	0.188	0.188	0.000	0.000	0.000	0.000
6	A	6	ALA	0	0.034	0.008	11.280	0.894	0.894	0.000	0.000	0.000	0.000
7	A	7	SER	0	0.008	-0.013	10.317	-0.430	-0.430	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.041	0.016	12.422	0.360	0.360	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.816	0.911	12.848	18.648	18.648	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.014	0.011	11.422	0.809	0.809	0.000	0.000	0.000	0.000
11	A	11	MET	0	0.036	0.031	14.299	0.950	0.950	0.000	0.000	0.000	0.000
12	A	12	HIS	0	0.026	-0.007	17.535	1.022	1.022	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.794	-0.880	15.605	-16.657	-16.657	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.792	-0.839	18.296	-13.498	-13.498	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.019	0.005	19.922	0.590	0.590	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.842	-0.897	21.987	-12.018	-12.018	0.000	0.000	0.000	0.000
17	A	17	TYR	0	0.000	-0.013	23.782	0.511	0.511	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.754	-0.837	26.669	-9.930	-9.930	0.000	0.000	0.000	0.000
19	A	19	ILE	0	-0.013	-0.001	24.985	0.330	0.330	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.860	0.913	24.636	11.987	11.987	0.000	0.000	0.000	0.000
21	A	21	PHE	0	0.035	0.027	29.498	0.307	0.307	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.796	0.890	31.022	8.958	8.958	0.000	0.000	0.000	0.000
23	A	23	PHE	0	0.003	-0.004	31.078	0.219	0.219	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.937	-0.972	32.802	-8.786	-8.786	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.936	-0.955	35.487	-7.874	-7.874	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.037	-0.020	34.470	0.262	0.262	0.000	0.000	0.000	0.000
27	A	27	TYR	0	-0.010	-0.009	36.534	0.206	0.206	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.934	0.967	38.479	7.433	7.433	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.858	0.931	38.733	7.843	7.843	0.000	0.000	0.000	0.000
30	A	30	ASN	0	-0.032	-0.012	41.772	0.096	0.096	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.033	-0.003	41.928	0.210	0.210	0.000	0.000	0.000	0.000
32	A	32	PHE	0	0.030	0.003	37.991	-0.158	-0.158	0.000	0.000	0.000	0.000
33	A	33	ILE	0	0.017	0.006	39.100	-0.163	-0.163	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.005	0.012	41.019	0.219	0.219	0.000	0.000	0.000	0.000
35	A	35	GLY	0	-0.015	0.004	41.447	0.206	0.206	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.892	-0.957	41.773	-6.862	-6.862	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.857	-0.913	36.049	-8.332	-8.332	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.781	-0.915	37.424	-8.121	-8.121	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.812	0.895	38.920	6.874	6.874	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.928	0.976	38.312	7.463	7.463	0.000	0.000	0.000	0.000
41	A	41	PHE	0	0.055	0.020	31.376	-0.099	-0.099	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.811	-0.904	36.283	-7.462	-7.462	0.000	0.000	0.000	0.000
43	A	43	GLN	0	-0.023	-0.009	38.907	0.126	0.126	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.780	-0.868	34.781	-8.410	-8.410	0.000	0.000	0.000	0.000
45	A	45	PHE	0	0.007	-0.011	30.437	-0.196	-0.196	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.014	0.016	34.983	-0.099	-0.099	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.871	-0.931	37.691	-7.583	-7.583	0.000	0.000	0.000	0.000
48	A	48	TYR	0	-0.102	-0.086	27.994	-0.088	-0.088	0.000	0.000	0.000	0.000
49	A	49	CYS	0	-0.081	-0.054	33.782	-0.284	-0.284	0.000	0.000	0.000	0.000
50	A	50	ASN	0	-0.088	-0.042	35.312	0.225	0.225	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.018	0.002	38.554	0.138	0.138	0.000	0.000	0.000	0.000
52	A	52	ASN	0	-0.050	-0.031	41.029	0.050	0.050	0.000	0.000	0.000	0.000
53	A	53	TYR	0	-0.002	0.003	42.813	0.089	0.089	0.000	0.000	0.000	0.000
54	A	54	CYS	0	-0.053	-0.019	37.622	-0.228	-0.228	0.000	0.000	0.000	0.000
55	A	55	ILE	0	-0.040	-0.001	39.501	0.186	0.186	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.014	0.010	37.007	-0.224	-0.224	0.000	0.000	0.000	0.000
57	A	57	CYS	0	-0.091	-0.035	36.372	0.166	0.166	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.076	0.041	35.265	-0.223	-0.223	0.000	0.000	0.000	0.000
59	A	59	ASN	0	-0.018	-0.019	32.056	-0.322	-0.322	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.057	0.005	31.634	0.191	0.191	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.063	0.001	32.799	0.086	0.086	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.785	-0.876	34.849	-8.050	-8.050	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.023	-0.004	35.400	0.233	0.233	0.000	0.000	0.000	0.000
64	A	64	LEU	0	0.008	0.003	34.298	0.214	0.214	0.000	0.000	0.000	0.000
65	A	65	HIS	0	-0.001	0.000	38.295	0.242	0.242	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.034	-0.021	39.720	0.243	0.243	0.000	0.000	0.000	0.000
67	A	67	ILE	0	0.016	0.011	39.049	0.203	0.203	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.023	-0.004	41.305	0.190	0.190	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.908	0.954	44.541	6.913	6.913	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.007	0.004	45.912	0.161	0.161	0.000	0.000	0.000	0.000
71	A	71	TYR	0	-0.040	-0.043	44.761	0.109	0.109	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.893	-0.929	48.919	-5.919	-5.919	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.028	0.004	46.148	0.028	0.028	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.026	-0.019	47.807	-0.115	-0.115	0.000	0.000	0.000	0.000
75	A	75	PHE	0	-0.051	-0.013	48.953	-0.031	-0.031	0.000	0.000	0.000	0.000
76	A	76	GLY	0	-0.035	-0.010	51.154	0.101	0.101	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.784	-0.877	48.839	-6.173	-6.173	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.885	-0.954	46.352	-6.609	-6.609	0.000	0.000	0.000	0.000
79	A	79	VAL	0	-0.017	-0.018	41.149	0.052	0.052	0.000	0.000	0.000	0.000
80	A	80	ILE	0	0.032	0.026	40.423	-0.140	-0.140	0.000	0.000	0.000	0.000
81	A	81	VAL	0	-0.028	-0.013	36.414	-0.107	-0.107	0.000	0.000	0.000	0.000
82	A	82	PRO	0	0.029	0.016	32.928	0.070	0.070	0.000	0.000	0.000	0.000
83	A	83	SER	0	-0.005	-0.037	34.434	-0.147	-0.147	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.033	-0.036	28.520	0.191	0.191	0.000	0.000	0.000	0.000
85	A	85	THR	0	-0.008	0.005	29.040	-0.544	-0.544	0.000	0.000	0.000	0.000
86	A	86	PHE	0	0.003	-0.005	27.182	-0.085	-0.085	0.000	0.000	0.000	0.000
87	A	87	ILE	0	0.045	0.008	29.365	0.280	0.280	0.000	0.000	0.000	0.000
88	A	88	ALA	0	-0.003	0.002	31.246	0.326	0.326	0.000	0.000	0.000	0.000
89	A	89	THR	0	0.041	0.010	32.723	0.193	0.193	0.000	0.000	0.000	0.000
90	A	90	ALA	0	0.042	0.022	34.622	0.269	0.269	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.010	0.007	33.827	0.262	0.262	0.000	0.000	0.000	0.000
92	A	92	ALA	0	0.019	0.005	36.908	0.243	0.243	0.000	0.000	0.000	0.000
93	A	93	VAL	0	0.058	0.027	38.673	0.216	0.216	0.000	0.000	0.000	0.000
94	A	94	SER	0	-0.010	0.010	40.252	0.232	0.232	0.000	0.000	0.000	0.000
95	A	95	TYR	0	-0.036	-0.019	37.113	0.158	0.158	0.000	0.000	0.000	0.000
96	A	96	THR	0	-0.067	-0.054	42.824	0.214	0.214	0.000	0.000	0.000	0.000
97	A	97	GLY	0	0.017	0.002	45.620	0.182	0.182	0.000	0.000	0.000	0.000
98	A	98	ALA	0	-0.029	0.004	45.123	0.092	0.092	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.860	0.911	44.601	6.709	6.709	0.000	0.000	0.000	0.000
100	A	100	PRO	0	-0.004	0.010	39.604	0.036	0.036	0.000	0.000	0.000	0.000
101	A	101	ILE	0	0.006	0.007	41.667	0.018	0.018	0.000	0.000	0.000	0.000
102	A	102	PHE	0	-0.035	-0.021	37.094	-0.135	-0.135	0.000	0.000	0.000	0.000
103	A	103	VAL	0	0.040	0.021	38.342	0.166	0.166	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.717	-0.844	35.210	-9.165	-9.165	0.000	0.000	0.000	0.000
105	A	105	PRO	0	-0.040	-0.006	31.207	0.107	0.107	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.722	-0.825	33.283	-9.256	-9.256	0.000	0.000	0.000	0.000
107	A	107	ILE	0	-0.019	-0.020	28.441	-0.348	-0.348	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.823	0.872	28.712	8.732	8.732	0.000	0.000	0.000	0.000
109	A	109	THR	0	-0.004	-0.003	28.267	-0.355	-0.355	0.000	0.000	0.000	0.000
110	A	110	TYR	0	0.007	0.003	23.836	-0.331	-0.331	0.000	0.000	0.000	0.000
111	A	111	ASN	0	0.019	0.018	28.792	-0.102	-0.102	0.000	0.000	0.000	0.000
112	A	112	ILE	0	-0.026	-0.012	31.679	0.078	0.078	0.000	0.000	0.000	0.000
113	A	113	ASP	-1	-0.803	-0.892	35.315	-8.171	-8.171	0.000	0.000	0.000	0.000
114	A	114	PRO	0	-0.015	-0.025	37.335	0.169	0.169	0.000	0.000	0.000	0.000
115	A	115	SER	0	0.009	-0.019	40.348	0.205	0.205	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.056	-0.021	38.600	0.171	0.171	0.000	0.000	0.000	0.000
117	A	117	ILE	0	-0.037	-0.007	39.850	0.080	0.080	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.755	-0.857	43.345	-6.280	-6.280	0.000	0.000	0.000	0.000
119	A	119	SER	0	-0.057	-0.026	45.436	0.092	0.092	0.000	0.000	0.000	0.000
120	A	120	ALA	0	-0.013	-0.005	44.157	0.018	0.018	0.000	0.000	0.000	0.000
121	A	121	ILE	0	-0.061	-0.008	46.195	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	122	THR	0	-0.001	0.009	48.738	0.178	0.178	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.935	-0.975	51.407	-5.791	-5.791	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.952	0.974	50.925	5.965	5.965	0.000	0.000	0.000	0.000
125	A	125	THR	0	-0.045	-0.027	46.253	-0.091	-0.091	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.872	0.942	47.744	6.194	6.194	0.000	0.000	0.000	0.000
127	A	127	ALA	0	0.006	0.002	43.660	0.011	0.011	0.000	0.000	0.000	0.000
128	A	128	ILE	0	-0.007	0.005	40.151	-0.024	-0.024	0.000	0.000	0.000	0.000
129	A	129	ILE	0	-0.013	-0.005	35.970	-0.021	-0.021	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.018	0.007	36.462	-0.145	-0.145	0.000	0.000	0.000	0.000
131	A	131	VAL	0	-0.028	-0.020	30.160	-0.041	-0.041	0.000	0.000	0.000	0.000
132	A	132	HIS	0	-0.028	-0.020	30.135	-0.147	-0.147	0.000	0.000	0.000	0.000
133	A	133	LEU	0	0.033	0.012	25.893	-0.349	-0.349	0.000	0.000	0.000	0.000
134	A	134	TYR	0	-0.012	-0.045	22.117	-0.060	-0.060	0.000	0.000	0.000	0.000
135	A	135	GLY	0	-0.002	0.003	22.344	-0.671	-0.671	0.000	0.000	0.000	0.000
136	A	136	GLN	0	0.000	0.020	24.525	0.154	0.154	0.000	0.000	0.000	0.000
137	A	137	PRO	0	0.036	0.015	27.448	0.069	0.069	0.000	0.000	0.000	0.000
138	A	138	ALA	0	0.039	0.032	31.269	-0.119	-0.119	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.831	-0.886	33.822	-8.219	-8.219	0.000	0.000	0.000	0.000
140	A	140	MET	0	0.029	0.010	36.230	0.215	0.215	0.000	0.000	0.000	0.000
141	A	141	ASP	-1	-0.830	-0.907	38.690	-7.376	-7.376	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.921	-0.959	41.110	-7.030	-7.030	0.000	0.000	0.000	0.000
143	A	143	ILE	0	0.040	0.019	37.570	0.172	0.172	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.903	0.953	40.568	7.700	7.700	0.000	0.000	0.000	0.000
145	A	145	ARG	1	0.842	0.930	44.294	6.979	6.979	0.000	0.000	0.000	0.000
146	A	146	ILE	0	0.036	0.019	43.642	0.191	0.191	0.000	0.000	0.000	0.000
147	A	147	ALA	0	0.008	0.005	44.765	0.133	0.133	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.927	0.956	46.837	6.497	6.497	0.000	0.000	0.000	0.000
149	A	149	LYS	1	0.793	0.904	49.816	6.256	6.256	0.000	0.000	0.000	0.000
150	A	150	TYR	0	-0.060	-0.066	49.531	0.186	0.186	0.000	0.000	0.000	0.000
151	A	151	ASN	0	-0.064	-0.022	51.600	-0.018	-0.018	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.009	0.012	46.687	-0.011	-0.011	0.000	0.000	0.000	0.000
153	A	153	LYS	1	0.851	0.929	45.446	6.498	6.498	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.017	-0.004	39.967	-0.122	-0.122	0.000	0.000	0.000	0.000
155	A	155	ILE	0	-0.008	-0.008	38.380	0.000	0.000	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.717	-0.852	35.216	-8.641	-8.641	0.000	0.000	0.000	0.000
157	A	157	ASP	-1	-0.838	-0.926	31.628	-9.692	-9.692	0.000	0.000	0.000	0.000
158	A	158	ALA	0	0.058	0.019	31.058	-0.252	-0.252	0.000	0.000	0.000	0.000
159	A	159	ALA	0	-0.040	-0.011	28.985	-0.333	-0.333	0.000	0.000	0.000	0.000
160	A	160	GLN	0	-0.059	-0.035	24.780	-0.702	-0.702	0.000	0.000	0.000	0.000
161	A	161	ALA	0	0.047	0.027	24.951	-0.424	-0.424	0.000	0.000	0.000	0.000
162	A	162	HIS	0	0.000	-0.006	25.593	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.094	0.032	25.779	-0.380	-0.380	0.000	0.000	0.000	0.000
164	A	164	SER	0	-0.101	-0.044	27.047	0.104	0.104	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.025	-0.019	28.147	0.301	0.301	0.000	0.000	0.000	0.000
166	A	166	TYR	0	-0.013	-0.043	30.846	-0.152	-0.152	0.000	0.000	0.000	0.000
167	A	167	LYS	1	0.857	0.906	33.696	8.207	8.207	0.000	0.000	0.000	0.000
168	A	168	GLY	0	-0.007	0.006	33.547	0.207	0.207	0.000	0.000	0.000	0.000
169	A	169	MET	0	-0.014	0.000	34.526	0.024	0.024	0.000	0.000	0.000	0.000
170	A	170	LYS	1	0.912	0.981	30.123	9.071	9.071	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.006	0.005	30.070	0.238	0.238	0.000	0.000	0.000	0.000
172	A	172	GLY	0	-0.019	-0.034	33.254	-0.057	-0.057	0.000	0.000	0.000	0.000
173	A	173	SER	0	-0.055	-0.027	35.892	0.250	0.250	0.000	0.000	0.000	0.000
174	A	174	LEU	0	-0.070	-0.038	34.371	0.152	0.152	0.000	0.000	0.000	0.000
175	A	175	GLY	0	0.004	-0.006	38.887	0.101	0.101	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.866	-0.914	41.115	-6.715	-6.715	0.000	0.000	0.000	0.000
177	A	177	ALA	0	-0.010	-0.001	41.273	0.070	0.070	0.000	0.000	0.000	0.000
178	A	178	ALA	0	0.002	0.021	35.779	-0.113	-0.113	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.031	0.018	35.587	0.100	0.100	0.000	0.000	0.000	0.000
180	A	180	PHE	0	0.006	-0.012	30.104	-0.293	-0.293	0.000	0.000	0.000	0.000
181	A	181	SER	0	0.000	-0.008	28.271	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	182	PHE	0	0.006	-0.002	27.429	-0.215	-0.215	0.000	0.000	0.000	0.000
183	A	183	TYR	0	0.041	0.036	22.365	-0.385	-0.385	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.008	-0.003	22.102	-0.365	-0.365	0.000	0.000	0.000	0.000
185	A	185	ALA	0	-0.023	-0.019	19.196	-0.385	-0.385	0.000	0.000	0.000	0.000
186	A	186	LYS	1	0.843	0.945	19.933	11.844	11.844	0.000	0.000	0.000	0.000
187	A	187	ASN	0	-0.037	-0.034	20.986	-0.393	-0.393	0.000	0.000	0.000	0.000
188	A	188	LEU	0	0.001	0.005	22.059	-0.049	-0.049	0.000	0.000	0.000	0.000
189	A	189	GLY	0	-0.007	0.020	23.196	0.410	0.410	0.000	0.000	0.000	0.000
190	A	190	SER	0	-0.005	-0.014	24.306	-0.046	-0.046	0.000	0.000	0.000	0.000
191	A	191	LEU	0	-0.055	-0.036	23.745	-0.602	-0.602	0.000	0.000	0.000	0.000
192	A	192	GLY	0	0.025	0.004	26.154	0.177	0.177	0.000	0.000	0.000	0.000
193	A	193	ASP	-1	-0.910	-0.954	27.479	-10.754	-10.754	0.000	0.000	0.000	0.000
194	A	194	GLY	0	0.066	0.022	29.788	0.178	0.178	0.000	0.000	0.000	0.000
195	A	195	GLY	0	-0.035	-0.018	30.900	-0.328	-0.328	0.000	0.000	0.000	0.000
196	A	196	ALA	0	0.004	-0.007	33.011	0.173	0.173	0.000	0.000	0.000	0.000
197	A	197	VAL	0	0.008	0.020	35.449	-0.134	-0.134	0.000	0.000	0.000	0.000
198	A	198	VAL	0	-0.002	-0.005	36.349	0.030	0.030	0.000	0.000	0.000	0.000
199	A	199	THR	0	0.021	-0.013	39.042	0.060	0.060	0.000	0.000	0.000	0.000
200	A	200	ASN	0	0.080	0.038	42.157	-0.048	-0.048	0.000	0.000	0.000	0.000
201	A	201	ASP	-1	-0.848	-0.925	45.155	-6.259	-6.259	0.000	0.000	0.000	0.000
202	A	202	LYS	1	0.886	0.920	47.100	5.891	5.891	0.000	0.000	0.000	0.000
203	A	203	ASP	-1	-0.860	-0.931	49.260	-5.919	-5.919	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.040	-0.002	44.326	-0.031	-0.031	0.000	0.000	0.000	0.000
205	A	205	ALA	0	0.027	0.004	45.177	-0.093	-0.093	0.000	0.000	0.000	0.000
206	A	206	GLU	-1	-0.869	-0.920	46.115	-6.096	-6.096	0.000	0.000	0.000	0.000
207	A	207	LYS	1	0.809	0.910	48.982	6.135	6.135	0.000	0.000	0.000	0.000
208	A	208	ILE	0	0.018	0.006	42.275	-0.034	-0.034	0.000	0.000	0.000	0.000
209	A	209	LYS	1	0.873	0.930	43.269	6.994	6.994	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.013	0.024	45.803	-0.036	-0.036	0.000	0.000	0.000	0.000
211	A	211	LEU	0	-0.047	-0.032	46.063	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	212	SER	0	-0.038	-0.023	42.094	-0.068	-0.068	0.000	0.000	0.000	0.000
213	A	213	ASN	0	0.006	-0.005	43.679	-0.215	-0.215	0.000	0.000	0.000	0.000
214	A	214	TYR	0	-0.006	-0.019	45.865	0.137	0.137	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.039	0.036	48.464	0.144	0.144	0.000	0.000	0.000	0.000
216	A	216	SER	0	-0.060	-0.033	49.861	0.154	0.154	0.000	0.000	0.000	0.000
217	A	217	GLU	-1	-0.848	-0.927	49.987	-5.864	-5.864	0.000	0.000	0.000	0.000
218	A	218	LYS	1	0.886	0.949	51.919	5.369	5.369	0.000	0.000	0.000	0.000
219	A	219	LYS	1	0.985	0.991	52.148	5.964	5.964	0.000	0.000	0.000	0.000
220	A	220	TYR	0	0.008	-0.012	54.850	0.065	0.065	0.000	0.000	0.000	0.000
221	A	221	HIS	0	-0.009	0.004	56.036	0.175	0.175	0.000	0.000	0.000	0.000
222	A	222	HIS	0	-0.059	-0.029	51.889	-0.051	-0.051	0.000	0.000	0.000	0.000
223	A	223	ILE	0	0.018	0.017	53.167	0.103	0.103	0.000	0.000	0.000	0.000
224	A	224	TYR	0	0.025	0.018	50.850	0.040	0.040	0.000	0.000	0.000	0.000
225	A	225	LYS	1	0.929	0.954	52.054	5.692	5.692	0.000	0.000	0.000	0.000
226	A	226	GLY	0	0.030	0.021	48.229	-0.070	-0.070	0.000	0.000	0.000	0.000
227	A	227	PHE	0	-0.023	-0.018	43.723	0.018	0.018	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.010	0.005	42.178	0.066	0.066	0.000	0.000	0.000	0.000
229	A	229	SER	0	-0.036	-0.051	38.085	-0.173	-0.173	0.000	0.000	0.000	0.000
230	A	230	ARG	1	0.849	0.917	39.056	7.263	7.263	0.000	0.000	0.000	0.000
231	A	231	LEU	0	-0.009	0.019	32.608	-0.199	-0.199	0.000	0.000	0.000	0.000
232	A	232	ASP	-1	-0.859	-0.926	34.693	-8.465	-8.465	0.000	0.000	0.000	0.000
233	A	233	GLU	-1	-0.759	-0.874	35.188	-7.944	-7.944	0.000	0.000	0.000	0.000
234	A	234	LEU	0	-0.009	-0.008	32.447	-0.125	-0.125	0.000	0.000	0.000	0.000
235	A	235	GLN	0	0.059	0.026	29.362	-0.442	-0.442	0.000	0.000	0.000	0.000
236	A	236	ALA	0	0.030	0.017	31.077	-0.240	-0.240	0.000	0.000	0.000	0.000
237	A	237	GLY	0	0.041	0.010	32.662	-0.107	-0.107	0.000	0.000	0.000	0.000
238	A	238	PHE	0	-0.033	-0.042	27.600	-0.176	-0.176	0.000	0.000	0.000	0.000
239	A	239	LEU	0	-0.003	0.004	27.526	-0.395	-0.395	0.000	0.000	0.000	0.000
240	A	240	ARG	1	0.733	0.822	29.199	8.267	8.267	0.000	0.000	0.000	0.000
241	A	241	VAL	0	-0.062	-0.022	26.136	-0.046	-0.046	0.000	0.000	0.000	0.000
242	A	242	LYS	1	0.832	0.900	21.763	12.739	12.739	0.000	0.000	0.000	0.000
243	A	243	LEU	0	-0.014	0.002	25.746	-0.281	-0.281	0.000	0.000	0.000	0.000
244	A	244	LYS	1	0.801	0.908	27.778	9.963	9.963	0.000	0.000	0.000	0.000
245	A	245	TYR	0	-0.086	-0.076	22.889	0.011	0.011	0.000	0.000	0.000	0.000
246	A	246	LEU	0	0.019	0.028	22.981	-0.499	-0.499	0.000	0.000	0.000	0.000
247	A	247	ASP	-1	-0.803	-0.883	23.034	-10.849	-10.849	0.000	0.000	0.000	0.000
248	A	248	LYS	1	0.811	0.904	19.730	12.716	12.716	0.000	0.000	0.000	0.000
249	A	249	TRP	0	-0.023	-0.042	18.575	-0.416	-0.416	0.000	0.000	0.000	0.000
250	A	250	ASN	0	0.040	0.018	18.334	-1.164	-1.164	0.000	0.000	0.000	0.000
251	A	251	GLU	-1	-0.789	-0.898	19.916	-12.412	-12.412	0.000	0.000	0.000	0.000
252	A	252	GLU	-1	-0.894	-0.932	13.764	-17.538	-17.538	0.000	0.000	0.000	0.000
253	A	253	ARG	1	0.870	0.930	15.437	15.282	15.282	0.000	0.000	0.000	0.000
254	A	254	ARG	1	0.813	0.897	16.393	11.748	11.748	0.000	0.000	0.000	0.000
255	A	255	LYS	1	0.863	0.933	15.500	15.083	15.083	0.000	0.000	0.000	0.000
256	A	256	ILE	0	-0.013	0.001	11.222	-0.407	-0.407	0.000	0.000	0.000	0.000
257	A	257	ALA	0	0.004	-0.001	13.520	-0.551	-0.551	0.000	0.000	0.000	0.000
258	A	258	GLN	0	0.028	-0.002	16.369	-0.179	-0.179	0.000	0.000	0.000	0.000
259	A	259	LYS	1	0.751	0.871	8.848	24.084	24.084	0.000	0.000	0.000	0.000
260	A	260	TYR	0	-0.043	-0.053	10.193	-1.067	-1.067	0.000	0.000	0.000	0.000
261	A	261	ILE	0	-0.041	-0.023	14.695	0.072	0.072	0.000	0.000	0.000	0.000
262	A	262	ALA	0	-0.022	0.007	17.186	0.482	0.482	0.000	0.000	0.000	0.000
263	A	263	GLY	0	-0.013	-0.004	14.130	0.146	0.146	0.000	0.000	0.000	0.000
264	A	264	ILE	0	-0.029	-0.015	13.363	-0.708	-0.708	0.000	0.000	0.000	0.000
265	A	265	ASN	0	-0.050	-0.029	15.917	0.850	0.850	0.000	0.000	0.000	0.000
266	A	266	ASN	0	0.019	0.002	16.409	0.893	0.893	0.000	0.000	0.000	0.000
267	A	267	PRO	0	-0.003	-0.004	18.761	0.407	0.407	0.000	0.000	0.000	0.000
268	A	268	ASN	0	-0.069	-0.034	19.570	1.342	1.342	0.000	0.000	0.000	0.000
269	A	269	VAL	0	-0.035	-0.024	16.765	-0.188	-0.188	0.000	0.000	0.000	0.000
270	A	270	ILE	0	-0.025	-0.002	20.095	0.249	0.249	0.000	0.000	0.000	0.000
271	A	271	ILE	0	0.030	0.021	17.260	-0.423	-0.423	0.000	0.000	0.000	0.000
272	A	272	PRO	0	-0.058	-0.011	19.319	0.777	0.777	0.000	0.000	0.000	0.000
273	A	273	VAL	0	0.022	-0.012	22.228	-0.210	-0.210	0.000	0.000	0.000	0.000
274	A	274	GLU	-1	-0.821	-0.901	24.325	-11.775	-11.775	0.000	0.000	0.000	0.000
275	A	275	ALA	0	0.005	0.011	25.981	0.174	0.174	0.000	0.000	0.000	0.000
276	A	276	ASP	-1	-0.883	-0.946	29.815	-9.555	-9.555	0.000	0.000	0.000	0.000
277	A	277	TYR	0	-0.079	-0.054	31.863	0.214	0.214	0.000	0.000	0.000	0.000
278	A	278	ALA	0	-0.036	-0.020	28.666	0.152	0.152	0.000	0.000	0.000	0.000
279	A	279	LYS	1	0.867	0.952	24.813	11.084	11.084	0.000	0.000	0.000	0.000
280	A	280	HIS	0	0.056	0.024	22.554	0.068	0.068	0.000	0.000	0.000	0.000
281	A	281	VAL	0	-0.050	-0.017	22.333	-0.316	-0.316	0.000	0.000	0.000	0.000
282	A	282	TRP	0	0.005	-0.014	18.414	-0.778	-0.778	0.000	0.000	0.000	0.000
283	A	283	TYR	0	0.014	0.034	18.574	-0.689	-0.689	0.000	0.000	0.000	0.000
284	A	284	THR	0	-0.062	-0.050	18.066	-0.565	-0.565	0.000	0.000	0.000	0.000
285	A	285	PHE	0	0.042	0.026	15.298	0.547	0.547	0.000	0.000	0.000	0.000
286	A	286	VAL	0	-0.036	-0.018	16.576	-0.881	-0.881	0.000	0.000	0.000	0.000
287	A	287	ILE	0	0.017	0.009	15.185	0.177	0.177	0.000	0.000	0.000	0.000
288	A	288	ARG	1	0.895	0.940	19.234	12.134	12.134	0.000	0.000	0.000	0.000
289	A	289	SER	0	0.029	0.019	19.741	0.040	0.040	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.869	-0.940	21.906	-11.111	-11.111	0.000	0.000	0.000	0.000
291	A	291	LYS	1	0.937	0.968	21.011	13.119	13.119	0.000	0.000	0.000	0.000
292	A	292	ARG	1	0.825	0.907	19.077	13.127	13.127	0.000	0.000	0.000	0.000
293	A	293	ASP	-1	-0.859	-0.916	18.493	-15.279	-15.279	0.000	0.000	0.000	0.000
294	A	294	GLU	-1	-0.930	-0.973	17.742	-15.611	-15.611	0.000	0.000	0.000	0.000
295	A	295	LEU	0	-0.001	0.020	14.249	-1.419	-1.419	0.000	0.000	0.000	0.000
296	A	296	GLN	0	0.039	0.014	13.848	-2.203	-2.203	0.000	0.000	0.000	0.000
297	A	297	LYS	1	0.938	0.972	13.205	16.858	16.858	0.000	0.000	0.000	0.000
298	A	298	TYR	0	-0.040	-0.035	10.775	-2.414	-2.414	0.000	0.000	0.000	0.000
299	A	299	LEU	0	0.031	0.018	9.440	-3.404	-3.404	0.000	0.000	0.000	0.000
300	A	300	ASN	0	-0.008	0.003	8.230	-3.999	-3.999	0.000	0.000	0.000	0.000
301	A	301	ASN	0	-0.066	-0.044	8.647	-1.064	-1.064	0.000	0.000	0.000	0.000
302	A	302	ASN	0	-0.009	-0.001	5.686	-4.038	-4.038	0.000	0.000	0.000	0.000
304	A	304	ILE	0	-0.013	-0.006	5.338	-1.687	-1.687	0.000	0.000	0.000	0.000
305	A	305	GLY	0	-0.024	-0.010	7.002	3.691	3.691	0.000	0.000	0.000	0.000
306	A	306	THR	0	0.004	-0.025	10.001	-0.518	-0.518	0.000	0.000	0.000	0.000
307	A	307	LEU	0	-0.024	-0.004	13.123	0.636	0.636	0.000	0.000	0.000	0.000
308	A	308	ILE	0	0.029	0.023	16.854	-0.114	-0.114	0.000	0.000	0.000	0.000
309	A	309	HIS	0	-0.037	-0.014	18.420	0.702	0.702	0.000	0.000	0.000	0.000
310	A	310	TYR	0	0.070	0.013	22.500	0.104	0.104	0.000	0.000	0.000	0.000
311	A	311	PRO	0	-0.026	-0.003	23.342	0.214	0.214	0.000	0.000	0.000	0.000
312	A	312	ILE	0	0.007	0.009	25.231	0.223	0.223	0.000	0.000	0.000	0.000
313	A	313	PRO	0	0.025	0.019	29.013	-0.047	-0.047	0.000	0.000	0.000	0.000
314	A	314	ILE	0	0.021	0.014	31.537	0.147	0.147	0.000	0.000	0.000	0.000
315	A	315	HIS	0	-0.032	-0.038	33.960	0.097	0.097	0.000	0.000	0.000	0.000
316	A	316	LEU	0	-0.017	-0.004	32.995	0.174	0.174	0.000	0.000	0.000	0.000
317	A	317	GLN	0	-0.017	0.003	29.533	0.006	0.006	0.000	0.000	0.000	0.000
318	A	318	GLN	0	-0.010	-0.014	34.458	0.517	0.517	0.000	0.000	0.000	0.000
319	A	319	ALA	0	-0.049	-0.034	36.414	0.224	0.224	0.000	0.000	0.000	0.000
320	A	320	TYR	0	0.028	0.015	36.352	0.032	0.032	0.000	0.000	0.000	0.000
321	A	321	LYS	1	0.930	0.971	39.791	7.743	7.743	0.000	0.000	0.000	0.000
322	A	322	ASP	-1	-0.936	-0.974	41.348	-7.303	-7.303	0.000	0.000	0.000	0.000
323	A	323	LEU	0	0.002	-0.004	40.633	0.154	0.154	0.000	0.000	0.000	0.000
324	A	324	GLY	0	-0.016	0.011	43.961	0.067	0.067	0.000	0.000	0.000	0.000
325	A	325	PHE	0	-0.035	-0.012	40.070	0.040	0.040	0.000	0.000	0.000	0.000
326	A	326	LYS	1	0.851	0.907	39.038	7.371	7.371	0.000	0.000	0.000	0.000
327	A	327	THR	0	0.019	-0.006	34.667	0.024	0.024	0.000	0.000	0.000	0.000
328	A	328	GLY	0	-0.007	0.000	37.231	0.195	0.195	0.000	0.000	0.000	0.000
329	A	329	ASN	0	-0.041	-0.013	39.012	0.185	0.185	0.000	0.000	0.000	0.000
330	A	330	PHE	0	0.007	0.000	36.301	0.156	0.156	0.000	0.000	0.000	0.000
331	A	331	PRO	0	0.053	0.024	35.046	-0.314	-0.314	0.000	0.000	0.000	0.000
332	A	332	ILE	0	-0.020	0.003	32.039	-0.331	-0.331	0.000	0.000	0.000	0.000
333	A	333	ALA	0	0.012	-0.001	30.932	-0.417	-0.417	0.000	0.000	0.000	0.000
334	A	334	GLU	-1	-0.784	-0.877	30.163	-9.138	-9.138	0.000	0.000	0.000	0.000
335	A	335	LYS	1	0.803	0.907	29.076	10.494	10.494	0.000	0.000	0.000	0.000
336	A	336	ILE	0	0.026	0.005	25.810	-0.471	-0.471	0.000	0.000	0.000	0.000
337	A	337	ALA	0	-0.010	-0.008	25.581	-0.564	-0.564	0.000	0.000	0.000	0.000
338	A	338	ASN	0	-0.041	-0.016	25.924	-0.429	-0.429	0.000	0.000	0.000	0.000
339	A	339	GLU	-1	-0.813	-0.910	23.447	-12.021	-12.021	0.000	0.000	0.000	0.000
340	A	340	ILE	0	-0.027	0.000	21.589	-0.681	-0.681	0.000	0.000	0.000	0.000
341	A	341	LEU	0	-0.013	-0.002	14.667	-0.158	-0.158	0.000	0.000	0.000	0.000
342	A	342	SER	0	-0.030	-0.001	16.464	0.494	0.494	0.000	0.000	0.000	0.000
343	A	343	ILE	0	0.038	0.019	11.475	-0.992	-0.992	0.000	0.000	0.000	0.000
344	A	344	PRO	0	-0.002	-0.004	7.931	1.274	1.274	0.000	0.000	0.000	0.000
345	A	345	ILE	0	0.002	0.018	10.940	-0.339	-0.339	0.000	0.000	0.000	0.000
346	A	346	TRP	0	-0.063	-0.035	7.004	2.022	2.022	0.000	0.000	0.000	0.000
347	A	347	TYR	0	-0.013	-0.041	11.894	-0.849	-0.849	0.000	0.000	0.000	0.000
348	A	348	GLY	0	0.061	0.017	11.443	-0.235	-0.235	0.000	0.000	0.000	0.000
349	A	349	MET	0	-0.080	-0.011	7.254	-0.656	-0.656	0.000	0.000	0.000	0.000
350	A	350	LYS	1	0.923	0.951	5.346	28.214	28.214	0.000	0.000	0.000	0.000
351	A	351	ASN	0	0.003	-0.003	6.223	-1.335	-1.335	0.000	0.000	0.000	0.000
355	A	355	GLU	-1	-0.809	-0.883	5.768	-25.860	-25.860	0.000	0.000	0.000	0.000
358	A	358	ILE	0	0.001	0.002	7.322	2.036	2.036	0.000	0.000	0.000	0.000
359	A	359	ASP	-1	-0.901	-0.949	7.625	-29.751	-29.751	0.000	0.000	0.000	0.000
360	A	360	LYS	1	0.828	0.916	5.405	42.698	42.698	0.000	0.000	0.000	0.000
361	A	361	ILE	0	0.003	0.009	8.895	2.155	2.155	0.000	0.000	0.000	0.000
362	A	362	ASN	0	0.015	-0.012	12.122	2.198	2.198	0.000	0.000	0.000	0.000
363	A	363	ALA	0	-0.062	-0.023	11.372	1.405	1.405	0.000	0.000	0.000	0.000
364	A	364	TRP	-1	-0.864	-0.899	13.434	-17.293	-17.293	0.000	0.000	0.000	0.000

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