FMO DATABASE

FMODB ID: ZZG3N

Calculation Name: 3HG7-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3HG7

Chain ID: A

ChEMBL ID:

UniProt ID: A4SIK7

Base Structure: X-ray

Registration Date: 2025-10-05

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	310
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4380815.335777
FMO2-HF: Nuclear repulsion	4260004.775191
FMO2-HF: Total energy	-120810.560586
FMO2-MP2: Total energy	-121166.621807

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:4:SER)

Summations of interaction energy for fragment #1(A:4: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.
52.684	58.366	3.551	-3.489	-5.746	-0.027

Interaction energy analysis for fragmet #1(A:4:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.822 / q_NPA : 0.900

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	6	ARG	1	0.962	1.009	3.769	33.647	35.144	-0.005	-0.567	-0.926	0.000
4	A	7	THR	0	-0.018	0.002	3.128	-23.603	-22.221	0.025	-0.905	-0.502	-0.008
5	A	8	LEU	0	0.024	0.020	5.182	5.831	5.865	-0.001	-0.001	-0.031	0.000
26	A	29	HIS	0	-0.020	-0.022	3.774	-3.435	-3.014	0.007	-0.127	-0.301	0.001
27	A	30	LEU	0	0.052	0.034	3.703	-4.041	-3.487	0.011	-0.182	-0.383	-0.001
28	A	31	ARG	1	0.743	0.835	2.334	41.705	43.848	3.379	-2.052	-3.471	-0.019
29	A	32	ILE	0	0.022	0.013	3.089	6.467	6.118	0.135	0.345	-0.132	0.000
6	A	9	LEU	0	-0.007	-0.001	8.481	-1.446	-1.446	0.000	0.000	0.000	0.000
7	A	10	LEU	0	-0.032	-0.007	11.015	1.667	1.667	0.000	0.000	0.000	0.000
8	A	11	LEU	0	-0.004	-0.017	13.712	0.139	0.139	0.000	0.000	0.000	0.000
9	A	12	SER	0	0.000	-0.041	17.069	1.040	1.040	0.000	0.000	0.000	0.000
10	A	13	GLN	0	-0.028	-0.031	19.561	-0.201	-0.201	0.000	0.000	0.000	0.000
11	A	14	ASP	-1	-0.828	-0.878	21.136	-13.084	-13.084	0.000	0.000	0.000	0.000
12	A	15	ASN	0	-0.027	-0.032	16.717	-0.770	-0.770	0.000	0.000	0.000	0.000
13	A	16	ALA	0	0.015	0.005	16.235	-1.010	-1.010	0.000	0.000	0.000	0.000
14	A	17	HIS	0	-0.035	-0.005	17.787	-0.757	-0.757	0.000	0.000	0.000	0.000
15	A	18	TYR	0	0.072	0.015	15.235	-0.423	-0.423	0.000	0.000	0.000	0.000
16	A	19	GLU	-1	-0.848	-0.919	11.840	-23.915	-23.915	0.000	0.000	0.000	0.000
17	A	20	ARG	1	0.890	0.944	13.015	14.040	14.040	0.000	0.000	0.000	0.000
18	A	21	LEU	0	-0.034	-0.009	14.862	-0.274	-0.274	0.000	0.000	0.000	0.000
19	A	22	LEU	0	-0.001	-0.015	10.613	-0.147	-0.147	0.000	0.000	0.000	0.000
20	A	23	LYS	1	0.871	0.944	9.506	23.311	23.311	0.000	0.000	0.000	0.000
21	A	24	ALA	0	-0.014	-0.002	10.960	-0.107	-0.107	0.000	0.000	0.000	0.000
22	A	25	ALA	0	-0.036	-0.015	12.331	0.598	0.598	0.000	0.000	0.000	0.000
23	A	26	HIS	0	-0.031	-0.005	8.559	-0.829	-0.829	0.000	0.000	0.000	0.000
24	A	27	LEU	0	0.012	0.012	7.903	0.233	0.233	0.000	0.000	0.000	0.000
25	A	28	PRO	0	0.024	0.018	5.654	-4.558	-4.558	0.000	0.000	0.000	0.000
30	A	33	LEU	0	-0.007	0.000	6.803	-0.299	-0.299	0.000	0.000	0.000	0.000
31	A	34	ARG	1	0.813	0.858	9.265	19.991	19.991	0.000	0.000	0.000	0.000
32	A	35	ALA	0	0.012	0.016	13.017	0.000	0.000	0.000	0.000	0.000	0.000
33	A	36	ASP	-1	-0.751	-0.847	16.016	-16.757	-16.757	0.000	0.000	0.000	0.000
34	A	37	ASN	0	-0.042	-0.014	19.552	0.673	0.673	0.000	0.000	0.000	0.000
35	A	38	GLN	0	0.030	-0.002	19.492	-0.503	-0.503	0.000	0.000	0.000	0.000
36	A	39	SER	0	0.017	0.002	19.605	-0.809	-0.809	0.000	0.000	0.000	0.000
37	A	40	ASP	-1	-0.813	-0.913	16.399	-17.226	-17.226	0.000	0.000	0.000	0.000
38	A	41	ALA	0	0.030	0.005	15.188	-1.421	-1.421	0.000	0.000	0.000	0.000
39	A	42	GLU	-1	-0.852	-0.914	15.656	-15.781	-15.781	0.000	0.000	0.000	0.000
40	A	43	LYS	1	0.827	0.921	15.238	17.014	17.014	0.000	0.000	0.000	0.000
41	A	44	LEU	0	0.045	0.029	10.285	-1.097	-1.097	0.000	0.000	0.000	0.000
42	A	45	ILE	0	-0.006	-0.007	10.946	-2.380	-2.380	0.000	0.000	0.000	0.000
43	A	46	GLY	0	0.031	0.027	12.702	-0.185	-0.185	0.000	0.000	0.000	0.000
44	A	47	GLU	-1	-0.913	-0.953	7.467	-38.539	-38.539	0.000	0.000	0.000	0.000
45	A	48	ALA	0	-0.047	-0.018	7.600	-4.933	-4.933	0.000	0.000	0.000	0.000
46	A	49	HIS	0	0.047	0.027	5.762	-0.949	-0.949	0.000	0.000	0.000	0.000
47	A	50	ILE	0	-0.028	-0.006	9.265	2.560	2.560	0.000	0.000	0.000	0.000
48	A	51	LEU	0	0.005	0.007	10.867	-1.349	-1.349	0.000	0.000	0.000	0.000
49	A	52	MET	0	-0.007	0.006	13.592	1.107	1.107	0.000	0.000	0.000	0.000
50	A	53	ALA	0	0.020	0.009	15.687	-0.307	-0.307	0.000	0.000	0.000	0.000
51	A	54	GLU	-1	-0.677	-0.772	18.789	-14.174	-14.174	0.000	0.000	0.000	0.000
52	A	55	PRO	0	-0.003	-0.011	22.181	-0.207	-0.207	0.000	0.000	0.000	0.000
53	A	56	ALA	0	-0.004	-0.005	23.640	-0.075	-0.075	0.000	0.000	0.000	0.000
54	A	57	ARG	1	0.889	0.960	19.739	15.494	15.494	0.000	0.000	0.000	0.000
55	A	58	ALA	0	0.026	0.014	19.590	-0.367	-0.367	0.000	0.000	0.000	0.000
56	A	59	LYS	1	0.797	0.880	20.497	10.959	10.959	0.000	0.000	0.000	0.000
57	A	60	PRO	0	-0.022	-0.006	22.868	0.043	0.043	0.000	0.000	0.000	0.000
58	A	61	LEU	0	0.010	0.013	18.168	-0.134	-0.134	0.000	0.000	0.000	0.000
59	A	62	LEU	0	0.018	0.007	18.040	-0.748	-0.748	0.000	0.000	0.000	0.000
60	A	63	ALA	0	0.017	0.023	19.254	-0.447	-0.447	0.000	0.000	0.000	0.000
61	A	64	LYS	1	0.886	0.920	17.180	15.606	15.606	0.000	0.000	0.000	0.000
62	A	65	ALA	0	0.003	0.021	14.808	-1.172	-1.172	0.000	0.000	0.000	0.000
63	A	66	ASN	0	-0.020	-0.012	15.460	0.335	0.335	0.000	0.000	0.000	0.000
64	A	67	LYS	1	0.932	0.977	8.035	33.294	33.294	0.000	0.000	0.000	0.000
65	A	68	LEU	0	-0.048	-0.004	12.236	-1.323	-1.323	0.000	0.000	0.000	0.000
66	A	69	SER	0	-0.008	-0.007	12.763	1.263	1.263	0.000	0.000	0.000	0.000
67	A	70	TRP	0	-0.076	-0.053	12.912	0.799	0.799	0.000	0.000	0.000	0.000
68	A	71	PHE	0	-0.023	-0.012	14.234	-1.337	-1.337	0.000	0.000	0.000	0.000
69	A	72	GLN	0	0.000	0.014	16.379	0.749	0.749	0.000	0.000	0.000	0.000
70	A	73	SER	0	0.033	-0.004	18.127	-0.279	-0.279	0.000	0.000	0.000	0.000
71	A	74	THR	0	-0.009	-0.033	19.480	0.152	0.152	0.000	0.000	0.000	0.000
72	A	75	TYR	0	0.034	0.023	21.744	0.655	0.655	0.000	0.000	0.000	0.000
73	A	76	ALA	0	0.042	0.030	25.179	-0.294	-0.294	0.000	0.000	0.000	0.000
74	A	77	GLY	0	0.000	0.011	27.789	0.117	0.117	0.000	0.000	0.000	0.000
75	A	78	VAL	0	0.063	0.005	25.068	-0.366	-0.366	0.000	0.000	0.000	0.000
76	A	79	ASP	-1	-0.773	-0.865	27.412	-10.197	-10.197	0.000	0.000	0.000	0.000
77	A	80	VAL	0	-0.020	-0.006	26.451	0.073	0.073	0.000	0.000	0.000	0.000
78	A	81	LEU	0	0.009	-0.017	22.535	-0.098	-0.098	0.000	0.000	0.000	0.000
79	A	82	LEU	0	0.038	0.030	26.276	-0.173	-0.173	0.000	0.000	0.000	0.000
80	A	83	ASP	-1	-0.802	-0.865	29.125	-10.048	-10.048	0.000	0.000	0.000	0.000
81	A	84	ALA	0	0.065	0.032	29.357	-0.321	-0.321	0.000	0.000	0.000	0.000
82	A	85	ARG	1	0.858	0.914	29.781	9.883	9.883	0.000	0.000	0.000	0.000
83	A	86	CYS	0	-0.108	-0.032	25.240	-0.354	-0.354	0.000	0.000	0.000	0.000
84	A	87	ARG	1	0.774	0.847	19.028	16.500	16.500	0.000	0.000	0.000	0.000
85	A	88	ARG	1	0.885	0.930	23.631	10.819	10.819	0.000	0.000	0.000	0.000
86	A	89	ASP	-1	-0.804	-0.861	20.346	-15.496	-15.496	0.000	0.000	0.000	0.000
87	A	90	TYR	0	-0.016	0.003	17.221	-0.936	-0.936	0.000	0.000	0.000	0.000
88	A	91	GLN	0	0.007	-0.013	17.903	1.662	1.662	0.000	0.000	0.000	0.000
89	A	92	LEU	0	0.055	0.034	18.598	-0.872	-0.872	0.000	0.000	0.000	0.000
90	A	93	THR	0	-0.003	-0.006	19.668	0.287	0.287	0.000	0.000	0.000	0.000
91	A	94	ASN	0	-0.033	-0.020	21.738	-0.433	-0.433	0.000	0.000	0.000	0.000
92	A	95	VAL	0	0.008	0.023	22.539	-0.354	-0.354	0.000	0.000	0.000	0.000
93	A	96	ARG	1	0.890	0.909	24.693	11.890	11.890	0.000	0.000	0.000	0.000
94	A	97	GLY	0	-0.045	-0.030	27.050	-0.229	-0.229	0.000	0.000	0.000	0.000
95	A	98	ILE	0	0.048	0.019	25.142	0.303	0.303	0.000	0.000	0.000	0.000
96	A	99	PHE	0	0.013	0.003	27.188	0.195	0.195	0.000	0.000	0.000	0.000
97	A	100	GLY	0	-0.016	-0.002	31.784	0.262	0.262	0.000	0.000	0.000	0.000
98	A	101	PRO	0	0.030	0.006	33.246	0.237	0.237	0.000	0.000	0.000	0.000
99	A	102	LEU	0	0.076	0.049	30.540	0.227	0.227	0.000	0.000	0.000	0.000
100	A	103	MET	0	0.040	0.021	34.818	0.306	0.306	0.000	0.000	0.000	0.000
101	A	104	SER	0	-0.040	-0.031	37.482	0.222	0.222	0.000	0.000	0.000	0.000
102	A	105	GLU	-1	-0.921	-0.960	36.357	-8.476	-8.476	0.000	0.000	0.000	0.000
103	A	106	TYR	0	0.013	-0.003	38.259	0.243	0.243	0.000	0.000	0.000	0.000
104	A	107	VAL	0	-0.020	-0.007	40.212	0.212	0.212	0.000	0.000	0.000	0.000
105	A	108	PHE	0	0.004	-0.022	43.054	0.241	0.241	0.000	0.000	0.000	0.000
106	A	109	GLY	0	0.038	0.035	43.365	0.179	0.179	0.000	0.000	0.000	0.000
107	A	110	HIS	0	-0.043	-0.030	41.663	0.240	0.240	0.000	0.000	0.000	0.000
108	A	111	LEU	0	-0.008	0.009	46.142	0.184	0.184	0.000	0.000	0.000	0.000
109	A	112	LEU	0	-0.020	-0.016	47.330	0.208	0.208	0.000	0.000	0.000	0.000
110	A	113	SER	0	-0.008	-0.006	47.877	0.205	0.205	0.000	0.000	0.000	0.000
111	A	114	LEU	0	0.017	0.011	49.689	0.144	0.144	0.000	0.000	0.000	0.000
112	A	115	MET	0	-0.029	-0.016	52.210	0.164	0.164	0.000	0.000	0.000	0.000
113	A	116	ARG	1	0.876	0.938	53.218	5.919	5.919	0.000	0.000	0.000	0.000
114	A	117	GLN	0	0.035	0.011	54.675	0.103	0.103	0.000	0.000	0.000	0.000
115	A	118	LEU	0	0.018	0.020	49.369	0.060	0.060	0.000	0.000	0.000	0.000
116	A	119	PRO	0	0.012	-0.005	50.685	0.041	0.041	0.000	0.000	0.000	0.000
117	A	120	LEU	0	0.013	0.025	53.136	0.051	0.051	0.000	0.000	0.000	0.000
118	A	121	TYR	0	0.001	-0.012	55.740	0.122	0.122	0.000	0.000	0.000	0.000
119	A	122	ARG	1	0.980	0.997	49.196	6.479	6.479	0.000	0.000	0.000	0.000
120	A	123	GLU	-1	-0.804	-0.884	54.219	-5.907	-5.907	0.000	0.000	0.000	0.000
121	A	124	GLN	0	0.021	0.010	57.108	0.146	0.146	0.000	0.000	0.000	0.000
122	A	125	GLN	0	-0.006	0.003	54.239	0.036	0.036	0.000	0.000	0.000	0.000
123	A	126	LYS	1	0.800	0.883	53.273	6.006	6.006	0.000	0.000	0.000	0.000
124	A	127	GLN	0	-0.042	-0.014	58.477	0.023	0.023	0.000	0.000	0.000	0.000
125	A	128	ARG	1	0.920	0.958	61.273	5.267	5.267	0.000	0.000	0.000	0.000
126	A	129	LEU	0	0.003	0.016	62.671	0.083	0.083	0.000	0.000	0.000	0.000
127	A	130	TRP	0	0.012	0.004	61.876	-0.113	-0.113	0.000	0.000	0.000	0.000
128	A	131	GLN	0	-0.008	-0.012	63.750	0.132	0.132	0.000	0.000	0.000	0.000
129	A	132	SER	0	0.012	0.015	62.935	-0.127	-0.127	0.000	0.000	0.000	0.000
130	A	133	HIS	1	0.884	0.927	61.643	5.196	5.196	0.000	0.000	0.000	0.000
131	A	134	PRO	0	0.027	0.010	62.306	-0.060	-0.060	0.000	0.000	0.000	0.000
132	A	135	TYR	0	0.014	0.017	58.199	-0.097	-0.097	0.000	0.000	0.000	0.000
133	A	136	GLN	0	0.015	0.008	58.459	0.018	0.018	0.000	0.000	0.000	0.000
134	A	137	GLY	0	-0.022	-0.016	56.070	-0.093	-0.093	0.000	0.000	0.000	0.000
135	A	138	LEU	0	0.043	0.003	50.200	0.046	0.046	0.000	0.000	0.000	0.000
136	A	139	LYS	1	0.984	0.985	54.321	5.533	5.533	0.000	0.000	0.000	0.000
137	A	140	GLY	0	0.007	0.010	56.243	0.087	0.087	0.000	0.000	0.000	0.000
138	A	141	ARG	1	0.833	0.931	54.471	5.644	5.644	0.000	0.000	0.000	0.000
139	A	142	THR	0	-0.023	-0.042	54.014	-0.099	-0.099	0.000	0.000	0.000	0.000
140	A	143	LEU	0	0.002	0.007	46.182	-0.026	-0.026	0.000	0.000	0.000	0.000
141	A	144	LEU	0	-0.033	-0.013	49.242	0.035	0.035	0.000	0.000	0.000	0.000
142	A	145	ILE	0	-0.015	0.003	42.641	-0.077	-0.077	0.000	0.000	0.000	0.000
143	A	146	LEU	0	-0.010	-0.005	44.289	0.070	0.070	0.000	0.000	0.000	0.000
144	A	147	GLY	0	0.073	0.039	40.688	-0.185	-0.185	0.000	0.000	0.000	0.000
145	A	148	THR	0	-0.016	-0.036	40.690	0.038	0.038	0.000	0.000	0.000	0.000
146	A	149	GLY	0	0.039	0.032	36.330	-0.046	-0.046	0.000	0.000	0.000	0.000
147	A	150	SER	0	0.002	-0.007	32.663	0.180	0.180	0.000	0.000	0.000	0.000
148	A	151	ILE	0	0.050	0.032	33.158	0.136	0.136	0.000	0.000	0.000	0.000
149	A	152	GLY	0	0.048	0.030	36.638	0.168	0.168	0.000	0.000	0.000	0.000
150	A	153	GLN	0	-0.012	-0.027	38.293	0.215	0.215	0.000	0.000	0.000	0.000
151	A	154	HIS	0	-0.008	0.019	37.348	0.110	0.110	0.000	0.000	0.000	0.000
152	A	155	ILE	0	0.038	0.030	39.454	0.187	0.187	0.000	0.000	0.000	0.000
153	A	156	ALA	0	-0.005	-0.006	41.915	0.193	0.193	0.000	0.000	0.000	0.000
154	A	157	HIS	0	0.001	-0.029	41.705	0.260	0.260	0.000	0.000	0.000	0.000
155	A	158	THR	0	-0.007	0.015	42.041	0.084	0.084	0.000	0.000	0.000	0.000
156	A	159	GLY	0	0.047	0.014	44.554	0.144	0.144	0.000	0.000	0.000	0.000
157	A	160	LYS	1	0.784	0.873	47.513	6.403	6.403	0.000	0.000	0.000	0.000
158	A	161	HIS	0	-0.009	0.015	46.481	0.126	0.126	0.000	0.000	0.000	0.000
159	A	162	PHE	0	-0.033	-0.024	45.686	0.127	0.127	0.000	0.000	0.000	0.000
160	A	163	GLY	0	-0.008	-0.002	50.381	0.134	0.134	0.000	0.000	0.000	0.000
161	A	164	MET	0	-0.028	0.013	50.395	0.075	0.075	0.000	0.000	0.000	0.000
162	A	165	LYS	1	0.872	0.918	52.542	5.813	5.813	0.000	0.000	0.000	0.000
163	A	166	VAL	0	-0.027	-0.001	47.117	-0.051	-0.051	0.000	0.000	0.000	0.000
164	A	167	LEU	0	-0.009	0.002	50.015	0.029	0.029	0.000	0.000	0.000	0.000
165	A	168	GLY	0	0.050	0.028	46.764	-0.122	-0.122	0.000	0.000	0.000	0.000
166	A	169	VAL	0	-0.051	-0.034	46.384	0.161	0.161	0.000	0.000	0.000	0.000
167	A	170	SER	0	-0.020	-0.021	44.253	-0.231	-0.231	0.000	0.000	0.000	0.000
168	A	171	ARG	1	0.931	0.943	44.431	6.362	6.362	0.000	0.000	0.000	0.000
169	A	172	SER	0	0.067	0.044	41.196	-0.073	-0.073	0.000	0.000	0.000	0.000
170	A	173	GLY	0	-0.051	0.001	43.440	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	174	ARG	1	0.949	0.972	42.686	7.435	7.435	0.000	0.000	0.000	0.000
172	A	175	GLU	-1	-0.690	-0.844	45.177	-6.570	-6.570	0.000	0.000	0.000	0.000
173	A	176	ARG	1	0.860	0.931	39.678	7.624	7.624	0.000	0.000	0.000	0.000
174	A	177	ALA	0	0.067	0.032	41.937	0.151	0.151	0.000	0.000	0.000	0.000
175	A	178	GLY	0	0.031	0.014	43.304	-0.125	-0.125	0.000	0.000	0.000	0.000
176	A	179	PHE	0	-0.053	-0.030	42.675	0.050	0.050	0.000	0.000	0.000	0.000
177	A	180	ASP	-1	-0.778	-0.857	47.641	-6.096	-6.096	0.000	0.000	0.000	0.000
178	A	181	GLN	0	-0.026	-0.012	50.576	0.203	0.203	0.000	0.000	0.000	0.000
179	A	182	VAL	0	-0.076	-0.030	45.806	-0.089	-0.089	0.000	0.000	0.000	0.000
180	A	183	TYR	0	0.025	0.008	48.892	0.066	0.066	0.000	0.000	0.000	0.000
181	A	184	GLN	0	0.007	-0.026	48.321	-0.297	-0.297	0.000	0.000	0.000	0.000
182	A	185	LEU	0	0.100	0.054	47.635	0.136	0.136	0.000	0.000	0.000	0.000
183	A	186	PRO	0	0.051	0.018	50.553	0.082	0.082	0.000	0.000	0.000	0.000
184	A	187	ALA	0	-0.045	-0.029	53.456	0.154	0.154	0.000	0.000	0.000	0.000
185	A	188	LEU	0	0.038	0.041	49.380	0.068	0.068	0.000	0.000	0.000	0.000
186	A	189	ASN	0	0.066	0.024	53.085	-0.059	-0.059	0.000	0.000	0.000	0.000
187	A	190	LYS	1	0.902	0.948	56.305	5.660	5.660	0.000	0.000	0.000	0.000
188	A	191	MET	0	-0.031	0.000	53.180	0.048	0.048	0.000	0.000	0.000	0.000
189	A	192	LEU	0	0.032	-0.004	51.190	-0.010	-0.010	0.000	0.000	0.000	0.000
190	A	193	ALA	0	0.032	0.003	54.763	0.033	0.033	0.000	0.000	0.000	0.000
191	A	194	GLN	0	-0.042	-0.019	56.447	0.075	0.075	0.000	0.000	0.000	0.000
192	A	195	ALA	0	-0.027	0.015	52.835	0.009	0.009	0.000	0.000	0.000	0.000
193	A	196	ASP	-1	-0.810	-0.886	54.243	-5.569	-5.569	0.000	0.000	0.000	0.000
194	A	197	VAL	0	-0.005	-0.004	48.266	-0.031	-0.031	0.000	0.000	0.000	0.000
195	A	198	ILE	0	0.033	0.016	48.449	-0.021	-0.021	0.000	0.000	0.000	0.000
196	A	199	VAL	0	0.006	0.000	42.626	-0.069	-0.069	0.000	0.000	0.000	0.000
197	A	200	SER	0	0.001	0.002	42.907	-0.029	-0.029	0.000	0.000	0.000	0.000
198	A	201	VAL	0	0.008	-0.010	37.449	-0.142	-0.142	0.000	0.000	0.000	0.000
199	A	202	LEU	0	-0.021	-0.009	38.598	-0.171	-0.171	0.000	0.000	0.000	0.000
200	A	203	PRO	0	0.015	0.016	36.143	-0.129	-0.129	0.000	0.000	0.000	0.000
201	A	204	ALA	0	0.032	0.013	37.070	0.260	0.260	0.000	0.000	0.000	0.000
202	A	205	THR	0	-0.009	0.002	38.082	-0.207	-0.207	0.000	0.000	0.000	0.000
203	A	206	ARG	1	0.995	0.987	40.701	7.850	7.850	0.000	0.000	0.000	0.000
204	A	207	GLU	-1	-0.885	-0.951	43.785	-6.948	-6.948	0.000	0.000	0.000	0.000
205	A	208	THR	0	-0.080	-0.061	41.467	0.119	0.119	0.000	0.000	0.000	0.000
206	A	209	HIS	0	0.006	0.017	43.091	-0.140	-0.140	0.000	0.000	0.000	0.000
207	A	210	HIS	0	-0.046	-0.026	44.948	0.274	0.274	0.000	0.000	0.000	0.000
208	A	211	LEU	0	-0.008	0.000	45.933	0.179	0.179	0.000	0.000	0.000	0.000
209	A	212	PHE	0	-0.037	-0.018	46.815	0.159	0.159	0.000	0.000	0.000	0.000
210	A	213	THR	0	-0.004	-0.009	50.149	0.004	0.004	0.000	0.000	0.000	0.000
211	A	214	ALA	0	0.052	0.007	52.400	0.111	0.111	0.000	0.000	0.000	0.000
212	A	215	SER	0	0.028	0.003	55.209	0.083	0.083	0.000	0.000	0.000	0.000
213	A	216	ARG	1	0.911	0.970	53.039	6.021	6.021	0.000	0.000	0.000	0.000
214	A	217	PHE	0	-0.018	-0.012	50.868	0.055	0.055	0.000	0.000	0.000	0.000
215	A	218	GLU	-1	-0.813	-0.913	52.282	-6.149	-6.149	0.000	0.000	0.000	0.000
216	A	219	HIS	0	-0.066	-0.025	56.160	0.164	0.164	0.000	0.000	0.000	0.000
217	A	220	CYS	0	-0.077	-0.028	56.272	0.058	0.058	0.000	0.000	0.000	0.000
218	A	221	LYS	1	0.918	0.962	57.142	5.469	5.469	0.000	0.000	0.000	0.000
219	A	222	PRO	0	0.054	0.035	58.256	-0.080	-0.080	0.000	0.000	0.000	0.000
220	A	223	GLY	0	-0.019	-0.012	58.597	-0.020	-0.020	0.000	0.000	0.000	0.000
221	A	224	ALA	0	-0.038	-0.007	54.222	-0.061	-0.061	0.000	0.000	0.000	0.000
222	A	225	ILE	0	-0.023	-0.016	49.425	-0.007	-0.007	0.000	0.000	0.000	0.000
223	A	226	LEU	0	0.008	0.010	47.770	-0.070	-0.070	0.000	0.000	0.000	0.000
224	A	227	PHE	0	0.020	0.001	43.542	-0.052	-0.052	0.000	0.000	0.000	0.000
225	A	228	ASN	0	-0.006	-0.021	42.045	-0.054	-0.054	0.000	0.000	0.000	0.000
226	A	229	VAL	0	0.023	0.002	38.003	-0.043	-0.043	0.000	0.000	0.000	0.000
227	A	230	GLY	0	-0.019	0.014	37.031	-0.257	-0.257	0.000	0.000	0.000	0.000
228	A	231	ARG	1	0.830	0.877	33.723	9.100	9.100	0.000	0.000	0.000	0.000
229	A	232	GLY	0	0.069	0.051	38.492	0.201	0.201	0.000	0.000	0.000	0.000
230	A	233	ASN	0	0.046	0.018	40.015	0.097	0.097	0.000	0.000	0.000	0.000
231	A	234	ALA	0	-0.030	0.008	42.567	0.175	0.175	0.000	0.000	0.000	0.000
232	A	235	ILE	0	-0.034	-0.025	44.361	0.187	0.187	0.000	0.000	0.000	0.000
233	A	236	ASN	0	0.015	0.027	46.268	-0.033	-0.033	0.000	0.000	0.000	0.000
234	A	237	GLU	-1	-0.794	-0.916	44.074	-7.231	-7.231	0.000	0.000	0.000	0.000
235	A	238	GLY	0	0.019	0.009	48.751	0.084	0.084	0.000	0.000	0.000	0.000
236	A	239	ASP	-1	-0.871	-0.935	52.140	-5.921	-5.921	0.000	0.000	0.000	0.000
237	A	240	LEU	0	0.036	0.014	48.644	0.108	0.108	0.000	0.000	0.000	0.000
238	A	241	LEU	0	-0.004	-0.004	51.551	0.099	0.099	0.000	0.000	0.000	0.000
239	A	242	THR	0	-0.011	-0.003	53.873	0.146	0.146	0.000	0.000	0.000	0.000
240	A	243	ALA	0	-0.017	0.002	54.772	0.133	0.133	0.000	0.000	0.000	0.000
241	A	244	LEU	0	-0.043	-0.016	51.493	0.093	0.093	0.000	0.000	0.000	0.000
242	A	245	ARG	1	0.921	0.961	56.184	5.823	5.823	0.000	0.000	0.000	0.000
243	A	246	THR	0	-0.084	-0.052	59.115	0.115	0.115	0.000	0.000	0.000	0.000
244	A	247	GLY	0	0.004	0.004	60.561	0.074	0.074	0.000	0.000	0.000	0.000
245	A	248	LYS	1	0.828	0.922	58.448	5.269	5.269	0.000	0.000	0.000	0.000
246	A	249	LEU	0	0.014	0.016	51.821	-0.016	-0.016	0.000	0.000	0.000	0.000
247	A	250	GLY	0	0.017	0.022	56.118	0.035	0.035	0.000	0.000	0.000	0.000
248	A	251	MET	0	-0.078	-0.026	51.038	0.058	0.058	0.000	0.000	0.000	0.000
249	A	252	ALA	0	0.021	0.018	48.665	-0.031	-0.031	0.000	0.000	0.000	0.000
250	A	253	VAL	0	-0.035	-0.014	43.928	0.031	0.031	0.000	0.000	0.000	0.000
251	A	254	LEU	0	0.007	0.000	43.146	-0.069	-0.069	0.000	0.000	0.000	0.000
252	A	255	ASP	-1	-0.723	-0.804	36.457	-8.827	-8.827	0.000	0.000	0.000	0.000
253	A	256	VAL	0	-0.074	-0.030	36.606	-0.255	-0.255	0.000	0.000	0.000	0.000
254	A	257	PHE	0	-0.011	-0.013	38.887	0.267	0.267	0.000	0.000	0.000	0.000
255	A	258	GLU	-1	-0.920	-0.972	39.525	-7.451	-7.451	0.000	0.000	0.000	0.000
256	A	259	GLN	0	-0.044	-0.026	38.548	-0.265	-0.265	0.000	0.000	0.000	0.000
257	A	260	GLU	-1	-0.809	-0.885	35.092	-8.970	-8.970	0.000	0.000	0.000	0.000
258	A	261	PRO	0	-0.011	-0.010	34.783	-0.237	-0.237	0.000	0.000	0.000	0.000
259	A	262	LEU	0	-0.010	0.012	37.559	0.097	0.097	0.000	0.000	0.000	0.000
260	A	263	PRO	0	0.036	0.012	41.318	0.024	0.024	0.000	0.000	0.000	0.000
261	A	264	ALA	0	0.024	0.015	43.259	0.116	0.116	0.000	0.000	0.000	0.000
262	A	265	ASP	-1	-0.898	-0.946	45.683	-6.772	-6.772	0.000	0.000	0.000	0.000
263	A	266	SER	0	-0.038	-0.008	46.012	0.206	0.206	0.000	0.000	0.000	0.000
264	A	267	PRO	0	0.012	-0.016	48.081	0.033	0.033	0.000	0.000	0.000	0.000
265	A	268	LEU	0	-0.018	-0.004	46.086	0.114	0.114	0.000	0.000	0.000	0.000
266	A	269	TRP	0	-0.037	-0.039	42.209	0.017	0.017	0.000	0.000	0.000	0.000
267	A	270	GLY	0	-0.013	0.006	49.003	0.027	0.027	0.000	0.000	0.000	0.000
268	A	271	GLN	0	-0.019	-0.002	51.967	0.173	0.173	0.000	0.000	0.000	0.000
269	A	272	PRO	0	-0.009	-0.019	52.650	-0.077	-0.077	0.000	0.000	0.000	0.000
270	A	273	ASN	0	-0.026	-0.024	53.823	-0.056	-0.056	0.000	0.000	0.000	0.000
271	A	274	LEU	0	0.019	-0.003	47.374	-0.032	-0.032	0.000	0.000	0.000	0.000
272	A	275	ILE	0	-0.034	-0.006	44.912	-0.009	-0.009	0.000	0.000	0.000	0.000
273	A	276	ILE	0	0.026	0.020	42.453	-0.077	-0.077	0.000	0.000	0.000	0.000
274	A	277	THR	0	-0.034	-0.033	39.218	0.083	0.083	0.000	0.000	0.000	0.000
275	A	278	PRO	0	-0.022	-0.010	36.426	-0.025	-0.025	0.000	0.000	0.000	0.000
276	A	279	HIS	1	0.807	0.887	34.020	9.076	9.076	0.000	0.000	0.000	0.000
277	A	280	ASN	0	-0.021	-0.026	33.320	-0.190	-0.190	0.000	0.000	0.000	0.000
278	A	281	SER	0	-0.054	-0.056	34.444	-0.067	-0.067	0.000	0.000	0.000	0.000
279	A	282	ALA	0	-0.020	-0.025	32.459	0.076	0.076	0.000	0.000	0.000	0.000
280	A	283	TYR	0	-0.048	-0.032	25.071	0.009	0.009	0.000	0.000	0.000	0.000
281	A	284	SER	0	-0.034	-0.043	24.280	0.202	0.202	0.000	0.000	0.000	0.000
282	A	285	PHE	0	0.044	0.018	24.551	-0.412	-0.412	0.000	0.000	0.000	0.000
283	A	286	PRO	0	0.036	0.006	20.102	-0.217	-0.217	0.000	0.000	0.000	0.000
284	A	287	ASP	-1	-0.810	-0.910	20.255	-14.045	-14.045	0.000	0.000	0.000	0.000
285	A	288	ASP	-1	-0.875	-0.939	21.187	-12.372	-12.372	0.000	0.000	0.000	0.000
286	A	289	VAL	0	-0.066	-0.034	19.465	-0.259	-0.259	0.000	0.000	0.000	0.000
287	A	290	ALA	0	0.011	0.007	16.775	-0.752	-0.752	0.000	0.000	0.000	0.000
288	A	291	GLN	0	0.000	0.001	17.368	-0.550	-0.550	0.000	0.000	0.000	0.000
289	A	292	ILE	0	-0.061	-0.023	19.769	-0.042	-0.042	0.000	0.000	0.000	0.000
290	A	293	PHE	0	0.028	0.007	11.118	-0.264	-0.264	0.000	0.000	0.000	0.000
291	A	294	VAL	0	0.034	0.008	13.789	-0.916	-0.916	0.000	0.000	0.000	0.000
292	A	295	ARG	1	0.941	0.973	15.446	13.266	13.266	0.000	0.000	0.000	0.000
293	A	296	ASN	0	0.011	0.002	17.415	0.635	0.635	0.000	0.000	0.000	0.000
294	A	297	TYR	0	0.016	0.003	7.661	-0.875	-0.875	0.000	0.000	0.000	0.000
295	A	298	ILE	0	-0.002	0.000	13.284	-0.851	-0.851	0.000	0.000	0.000	0.000
296	A	299	ARG	1	0.916	0.957	15.280	14.425	14.425	0.000	0.000	0.000	0.000
297	A	300	PHE	0	0.009	0.002	10.860	-0.244	-0.244	0.000	0.000	0.000	0.000
298	A	301	ILE	0	-0.119	-0.062	10.173	-0.875	-0.875	0.000	0.000	0.000	0.000
299	A	302	ASP	-1	-0.889	-0.935	13.295	-18.845	-18.845	0.000	0.000	0.000	0.000
300	A	303	GLY	0	-0.054	-0.020	16.523	0.945	0.945	0.000	0.000	0.000	0.000
301	A	304	GLN	0	-0.041	-0.017	18.327	1.136	1.136	0.000	0.000	0.000	0.000
302	A	305	PRO	0	-0.003	-0.014	20.148	-0.497	-0.497	0.000	0.000	0.000	0.000
303	A	306	LEU	0	-0.020	0.002	17.697	-0.147	-0.147	0.000	0.000	0.000	0.000
304	A	307	ASP	-1	-0.848	-0.917	21.461	-11.429	-11.429	0.000	0.000	0.000	0.000
305	A	308	GLY	0	0.006	-0.004	22.558	-0.520	-0.520	0.000	0.000	0.000	0.000
306	A	309	LYS	1	0.889	0.960	22.329	13.160	13.160	0.000	0.000	0.000	0.000
307	A	310	ILE	0	-0.028	-0.016	24.206	0.570	0.570	0.000	0.000	0.000	0.000
308	A	311	ASP	-1	-0.908	-0.958	25.561	-11.307	-11.307	0.000	0.000	0.000	0.000
309	A	312	PHE	0	-0.070	-0.050	22.922	0.006	0.006	0.000	0.000	0.000	0.000
310	A	313	ASP	-2	-1.870	-1.913	28.773	-19.939	-19.939	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:SER)