FMO DATABASE

FMODB ID: G4YL1

Calculation Name: 4L7A-A-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4L7A

Chain ID: A

ChEMBL ID:

UniProt ID: A5ZEW7

Base Structure: X-ray

Registration Date: 2025-10-12

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	261
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3693282.345226
FMO2-HF: Nuclear repulsion	3587131.593414
FMO2-HF: Total energy	-106150.751812
FMO2-MP2: Total energy	-106460.32881

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:37:SER)

Summations of interaction energy for fragment #1(A:37: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.
-210.975	-215.228	35.568	-18.04	-13.275	-0.123

Interaction energy analysis for fragmet #1(A:37:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.749 / q_NPA : 0.837

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	39	PHE	0	-0.011	0.015	2.234	3.669	6.794	3.566	-2.855	-3.836	0.024
4	A	40	ASP	-1	-0.832	-0.881	1.674	-146.653	-154.132	32.000	-15.128	-9.393	-0.147
5	A	41	ALA	0	0.034	0.033	3.838	1.433	1.534	0.002	-0.057	-0.046	0.000
6	A	42	SER	0	-0.047	-0.063	7.630	1.916	1.916	0.000	0.000	0.000	0.000
7	A	43	GLU	-1	-0.791	-0.903	10.168	-22.112	-22.112	0.000	0.000	0.000	0.000
8	A	44	LYS	1	0.902	0.973	13.459	19.996	19.996	0.000	0.000	0.000	0.000
9	A	45	GLU	-1	-0.730	-0.839	10.084	-29.507	-29.507	0.000	0.000	0.000	0.000
10	A	46	LYS	1	0.871	0.920	10.269	27.546	27.546	0.000	0.000	0.000	0.000
11	A	47	SER	0	-0.006	-0.014	14.179	1.424	1.424	0.000	0.000	0.000	0.000
12	A	48	GLU	-1	-0.940	-0.974	16.556	-16.838	-16.838	0.000	0.000	0.000	0.000
13	A	49	PHE	0	0.031	0.008	14.721	0.954	0.954	0.000	0.000	0.000	0.000
14	A	50	ASP	-1	-0.772	-0.857	17.468	-16.455	-16.455	0.000	0.000	0.000	0.000
15	A	51	ARG	1	0.827	0.910	19.628	14.088	14.088	0.000	0.000	0.000	0.000
16	A	52	TRP	0	0.055	0.035	19.976	0.606	0.606	0.000	0.000	0.000	0.000
17	A	53	LEU	0	0.009	0.003	18.569	0.688	0.688	0.000	0.000	0.000	0.000
18	A	54	LEU	0	-0.005	0.003	22.504	0.620	0.620	0.000	0.000	0.000	0.000
19	A	55	GLU	-1	-0.828	-0.888	25.164	-11.659	-11.659	0.000	0.000	0.000	0.000
20	A	56	ASN	0	-0.058	-0.039	24.208	0.719	0.719	0.000	0.000	0.000	0.000
21	A	57	TYR	0	-0.042	-0.047	22.999	0.351	0.351	0.000	0.000	0.000	0.000
22	A	58	VAL	0	-0.007	0.007	25.720	0.441	0.441	0.000	0.000	0.000	0.000
23	A	59	ASN	0	-0.006	-0.010	28.328	0.494	0.494	0.000	0.000	0.000	0.000
24	A	60	PRO	0	-0.004	0.009	29.573	0.376	0.376	0.000	0.000	0.000	0.000
25	A	61	TYR	0	-0.029	-0.048	29.072	0.232	0.232	0.000	0.000	0.000	0.000
26	A	62	ASN	0	-0.077	-0.018	31.137	0.494	0.494	0.000	0.000	0.000	0.000
27	A	63	ILE	0	-0.019	0.000	26.278	0.125	0.125	0.000	0.000	0.000	0.000
28	A	64	ASP	-1	-0.848	-0.935	24.548	-12.491	-12.491	0.000	0.000	0.000	0.000
29	A	65	PHE	0	0.012	-0.001	18.537	-0.048	-0.048	0.000	0.000	0.000	0.000
30	A	66	LYS	1	0.877	0.948	19.613	12.153	12.153	0.000	0.000	0.000	0.000
31	A	67	TYR	0	0.034	-0.028	13.059	-0.482	-0.482	0.000	0.000	0.000	0.000
32	A	68	ARG	1	0.810	0.888	14.475	17.231	17.231	0.000	0.000	0.000	0.000
33	A	69	MET	0	0.043	0.042	10.286	0.831	0.831	0.000	0.000	0.000	0.000
34	A	70	GLU	-1	-0.885	-0.922	15.638	-18.630	-18.630	0.000	0.000	0.000	0.000
35	A	71	HIS	0	-0.084	-0.048	17.743	0.767	0.767	0.000	0.000	0.000	0.000
36	A	72	ILE	0	-0.036	-0.011	17.570	0.675	0.675	0.000	0.000	0.000	0.000
37	A	73	GLU	-1	-0.942	-0.961	20.890	-11.624	-11.624	0.000	0.000	0.000	0.000
38	A	74	SER	0	-0.079	-0.062	22.647	0.272	0.272	0.000	0.000	0.000	0.000
39	A	75	ASP	-1	-0.895	-0.928	23.534	-11.280	-11.280	0.000	0.000	0.000	0.000
40	A	76	TYR	0	-0.042	-0.015	20.457	-0.417	-0.417	0.000	0.000	0.000	0.000
41	A	77	THR	0	0.028	0.000	21.212	0.430	0.430	0.000	0.000	0.000	0.000
42	A	78	HIS	0	0.020	-0.010	20.191	-0.769	-0.769	0.000	0.000	0.000	0.000
43	A	79	ASN	0	-0.023	-0.002	18.562	-0.248	-0.248	0.000	0.000	0.000	0.000
44	A	80	LEU	0	-0.028	0.007	15.724	-0.638	-0.638	0.000	0.000	0.000	0.000
45	A	81	VAL	0	-0.022	-0.004	11.472	-0.612	-0.612	0.000	0.000	0.000	0.000
46	A	82	PRO	0	-0.013	-0.023	8.244	0.799	0.799	0.000	0.000	0.000	0.000
47	A	83	THR	0	0.051	-0.013	10.302	0.302	0.302	0.000	0.000	0.000	0.000
48	A	84	ASP	-1	-0.852	-0.925	8.664	-28.349	-28.349	0.000	0.000	0.000	0.000
49	A	85	PHE	0	0.039	0.032	8.410	1.974	1.974	0.000	0.000	0.000	0.000
50	A	86	TRP	0	0.058	0.022	7.237	3.110	3.110	0.000	0.000	0.000	0.000
51	A	87	LEU	0	-0.020	-0.003	10.562	1.852	1.852	0.000	0.000	0.000	0.000
52	A	88	SER	0	-0.007	-0.035	12.409	1.959	1.959	0.000	0.000	0.000	0.000
53	A	89	VAL	0	-0.019	0.002	13.536	1.333	1.333	0.000	0.000	0.000	0.000
54	A	90	LYS	1	0.858	0.932	12.911	21.295	21.295	0.000	0.000	0.000	0.000
55	A	91	LEU	0	0.006	0.000	16.212	1.078	1.078	0.000	0.000	0.000	0.000
56	A	92	ALA	0	0.003	0.010	18.102	0.893	0.893	0.000	0.000	0.000	0.000
57	A	93	LYS	1	0.860	0.942	18.703	16.145	16.145	0.000	0.000	0.000	0.000
58	A	94	ILE	0	0.040	0.018	19.278	0.695	0.695	0.000	0.000	0.000	0.000
59	A	95	VAL	0	-0.015	-0.015	22.104	0.661	0.661	0.000	0.000	0.000	0.000
60	A	96	LYS	1	0.840	0.916	24.031	11.393	11.393	0.000	0.000	0.000	0.000
61	A	97	HIS	0	-0.012	-0.013	25.304	0.331	0.331	0.000	0.000	0.000	0.000
62	A	98	CYS	0	-0.017	-0.014	25.689	0.449	0.449	0.000	0.000	0.000	0.000
63	A	99	TRP	0	-0.021	-0.012	26.917	0.200	0.200	0.000	0.000	0.000	0.000
64	A	100	LEU	0	-0.028	0.000	27.215	0.346	0.346	0.000	0.000	0.000	0.000
65	A	101	GLU	-1	-0.764	-0.867	28.582	-10.200	-10.200	0.000	0.000	0.000	0.000
66	A	102	ALA	0	0.012	0.010	31.752	0.289	0.289	0.000	0.000	0.000	0.000
67	A	103	TYR	0	-0.041	-0.055	33.611	0.355	0.355	0.000	0.000	0.000	0.000
68	A	104	ASP	-1	-0.770	-0.850	33.153	-8.906	-8.906	0.000	0.000	0.000	0.000
69	A	105	GLU	-1	-0.803	-0.868	35.157	-8.420	-8.420	0.000	0.000	0.000	0.000
70	A	106	VAL	0	-0.050	-0.027	37.398	0.228	0.228	0.000	0.000	0.000	0.000
71	A	107	GLY	0	-0.009	-0.008	39.221	0.222	0.222	0.000	0.000	0.000	0.000
72	A	108	GLY	0	-0.008	0.012	39.406	0.145	0.145	0.000	0.000	0.000	0.000
73	A	109	LEU	0	-0.004	-0.010	34.254	-0.029	-0.029	0.000	0.000	0.000	0.000
74	A	110	ASP	-1	-0.897	-0.955	37.315	-7.698	-7.698	0.000	0.000	0.000	0.000
75	A	111	PHE	0	-0.031	-0.002	37.854	0.034	0.034	0.000	0.000	0.000	0.000
76	A	112	THR	0	0.022	-0.025	33.069	0.005	0.005	0.000	0.000	0.000	0.000
77	A	113	ARG	1	0.842	0.902	35.094	8.446	8.446	0.000	0.000	0.000	0.000
78	A	114	ALA	0	-0.049	-0.005	36.383	0.003	0.003	0.000	0.000	0.000	0.000
79	A	115	CYS	0	-0.088	-0.054	36.482	0.035	0.035	0.000	0.000	0.000	0.000
80	A	116	ALA	0	0.046	0.042	32.063	-0.179	-0.179	0.000	0.000	0.000	0.000
81	A	117	PRO	0	-0.031	-0.003	28.873	0.207	0.207	0.000	0.000	0.000	0.000
82	A	118	LYS	1	0.845	0.933	31.043	9.280	9.280	0.000	0.000	0.000	0.000
83	A	119	VAL	0	0.008	0.005	25.420	-0.222	-0.222	0.000	0.000	0.000	0.000
84	A	120	ILE	0	0.018	0.009	22.253	0.222	0.222	0.000	0.000	0.000	0.000
85	A	121	HIS	0	-0.045	-0.025	20.818	-0.135	-0.135	0.000	0.000	0.000	0.000
86	A	122	LEU	0	0.018	0.024	16.524	0.294	0.294	0.000	0.000	0.000	0.000
87	A	123	ILE	0	0.005	0.000	16.187	-0.439	-0.439	0.000	0.000	0.000	0.000
88	A	124	GLY	0	0.040	0.022	13.349	0.328	0.328	0.000	0.000	0.000	0.000
89	A	125	SER	0	-0.010	-0.027	14.285	0.663	0.663	0.000	0.000	0.000	0.000
90	A	126	ALA	0	-0.003	-0.005	14.730	-0.516	-0.516	0.000	0.000	0.000	0.000
91	A	127	SER	0	-0.038	-0.014	15.790	0.040	0.040	0.000	0.000	0.000	0.000
92	A	128	TRP	0	0.066	0.047	18.708	-0.116	-0.116	0.000	0.000	0.000	0.000
93	A	129	ASP	-1	-0.827	-0.907	21.685	-12.575	-12.575	0.000	0.000	0.000	0.000
94	A	130	LYS	1	0.780	0.881	22.779	13.267	13.267	0.000	0.000	0.000	0.000
95	A	131	GLY	0	0.012	0.023	24.585	0.289	0.289	0.000	0.000	0.000	0.000
96	A	132	THR	0	-0.021	-0.037	21.968	-0.411	-0.411	0.000	0.000	0.000	0.000
97	A	133	TYR	0	-0.005	0.000	22.791	-0.325	-0.325	0.000	0.000	0.000	0.000
98	A	134	THR	0	0.014	0.012	25.017	0.206	0.206	0.000	0.000	0.000	0.000
99	A	135	LEU	0	0.008	0.012	26.962	-0.170	-0.170	0.000	0.000	0.000	0.000
100	A	136	GLY	0	0.025	0.009	29.655	0.038	0.038	0.000	0.000	0.000	0.000
101	A	137	THR	0	-0.005	0.003	31.345	0.095	0.095	0.000	0.000	0.000	0.000
102	A	138	ALA	0	-0.019	-0.019	29.767	-0.254	-0.254	0.000	0.000	0.000	0.000
103	A	139	GLU	-1	-0.912	-0.959	31.871	-9.338	-9.338	0.000	0.000	0.000	0.000
104	A	140	GLY	0	-0.004	0.001	34.100	0.154	0.154	0.000	0.000	0.000	0.000
105	A	141	GLY	0	-0.020	-0.013	34.914	0.239	0.239	0.000	0.000	0.000	0.000
106	A	142	LEU	0	0.010	0.014	30.844	-0.117	-0.117	0.000	0.000	0.000	0.000
107	A	143	LYS	1	0.964	0.986	25.925	11.084	11.084	0.000	0.000	0.000	0.000
108	A	144	VAL	0	0.009	-0.004	25.493	0.204	0.204	0.000	0.000	0.000	0.000
109	A	145	THR	0	-0.017	-0.006	21.603	-0.420	-0.420	0.000	0.000	0.000	0.000
110	A	146	LEU	0	-0.011	-0.005	20.560	0.412	0.412	0.000	0.000	0.000	0.000
111	A	147	TYR	0	0.000	-0.003	18.795	-0.547	-0.547	0.000	0.000	0.000	0.000
112	A	148	MET	0	-0.051	-0.003	12.871	0.279	0.279	0.000	0.000	0.000	0.000
113	A	149	GLY	0	0.103	0.031	12.816	-0.794	-0.794	0.000	0.000	0.000	0.000
114	A	150	ASN	0	-0.022	-0.016	8.992	1.852	1.852	0.000	0.000	0.000	0.000
115	A	151	TRP	0	-0.020	-0.011	12.713	0.577	0.577	0.000	0.000	0.000	0.000
116	A	152	LEU	0	-0.039	-0.018	15.886	1.028	1.028	0.000	0.000	0.000	0.000
117	A	153	ASP	-1	-0.806	-0.888	16.830	-13.816	-13.816	0.000	0.000	0.000	0.000
118	A	154	LEU	0	-0.013	-0.031	15.901	0.578	0.578	0.000	0.000	0.000	0.000
119	A	155	THR	0	-0.044	-0.028	19.915	0.486	0.486	0.000	0.000	0.000	0.000
120	A	156	ASN	0	-0.041	-0.014	22.699	0.948	0.948	0.000	0.000	0.000	0.000
121	A	157	VAL	0	0.068	0.031	24.706	-0.064	-0.064	0.000	0.000	0.000	0.000
122	A	158	ASP	-1	-0.912	-0.950	27.546	-9.589	-9.589	0.000	0.000	0.000	0.000
123	A	159	ARG	1	0.828	0.903	23.934	10.844	10.844	0.000	0.000	0.000	0.000
124	A	160	MET	0	0.014	0.018	21.061	-0.304	-0.304	0.000	0.000	0.000	0.000
125	A	161	ASN	0	-0.012	-0.010	24.862	-0.092	-0.092	0.000	0.000	0.000	0.000
126	A	162	GLU	-1	-0.896	-0.931	27.442	-10.467	-10.467	0.000	0.000	0.000	0.000
127	A	163	TYR	0	-0.018	-0.009	21.834	-0.087	-0.087	0.000	0.000	0.000	0.000
128	A	164	TYR	0	0.026	-0.011	19.664	-0.275	-0.275	0.000	0.000	0.000	0.000
129	A	165	PHE	0	0.053	0.017	24.735	0.369	0.369	0.000	0.000	0.000	0.000
130	A	166	LYS	1	0.821	0.902	28.520	8.926	8.926	0.000	0.000	0.000	0.000
131	A	167	VAL	0	0.017	0.001	29.551	0.355	0.355	0.000	0.000	0.000	0.000
132	A	168	MET	0	-0.026	-0.002	26.130	0.086	0.086	0.000	0.000	0.000	0.000
133	A	169	HIS	0	0.085	0.044	30.551	0.395	0.395	0.000	0.000	0.000	0.000
134	A	170	HIS	0	-0.075	-0.037	33.727	0.389	0.389	0.000	0.000	0.000	0.000
135	A	171	GLU	-1	-0.879	-0.958	32.450	-8.517	-8.517	0.000	0.000	0.000	0.000
136	A	172	PHE	0	-0.011	-0.005	29.525	0.165	0.165	0.000	0.000	0.000	0.000
137	A	173	ALA	0	0.032	0.012	35.652	0.240	0.240	0.000	0.000	0.000	0.000
138	A	174	HIS	0	-0.007	-0.005	38.053	0.361	0.361	0.000	0.000	0.000	0.000
139	A	175	ILE	0	0.011	0.002	34.974	0.225	0.225	0.000	0.000	0.000	0.000
140	A	176	LEU	0	-0.027	-0.012	39.252	0.193	0.193	0.000	0.000	0.000	0.000
141	A	177	HIS	1	0.847	0.910	41.565	7.401	7.401	0.000	0.000	0.000	0.000
142	A	178	GLN	0	-0.014	0.001	40.176	0.058	0.058	0.000	0.000	0.000	0.000
143	A	179	LYS	1	0.858	0.942	39.201	7.914	7.914	0.000	0.000	0.000	0.000
144	A	180	LYS	1	0.865	0.944	44.752	6.821	6.821	0.000	0.000	0.000	0.000
145	A	181	ASN	0	0.043	0.039	46.892	-0.172	-0.172	0.000	0.000	0.000	0.000
146	A	182	TYR	0	-0.055	-0.038	46.709	-0.022	-0.022	0.000	0.000	0.000	0.000
147	A	183	PRO	0	-0.015	-0.021	49.418	0.086	0.086	0.000	0.000	0.000	0.000
148	A	184	VAL	0	0.063	0.022	52.515	-0.039	-0.039	0.000	0.000	0.000	0.000
149	A	185	ASP	-1	-0.857	-0.920	54.244	-5.366	-5.366	0.000	0.000	0.000	0.000
150	A	186	TYR	0	0.008	-0.039	46.416	0.031	0.031	0.000	0.000	0.000	0.000
151	A	187	ASP	-1	-0.833	-0.904	50.644	-6.199	-6.199	0.000	0.000	0.000	0.000
152	A	188	LYS	1	0.820	0.893	52.503	5.334	5.334	0.000	0.000	0.000	0.000
153	A	189	ILE	0	-0.045	0.005	51.837	0.051	0.051	0.000	0.000	0.000	0.000
154	A	190	SER	0	0.013	0.010	50.938	0.024	0.024	0.000	0.000	0.000	0.000
155	A	191	ALA	0	0.018	0.007	53.042	-0.053	-0.053	0.000	0.000	0.000	0.000
156	A	192	GLY	0	-0.046	-0.022	55.035	0.074	0.074	0.000	0.000	0.000	0.000
157	A	193	ASN	0	0.000	0.005	52.212	0.022	0.022	0.000	0.000	0.000	0.000
158	A	194	TYR	0	-0.039	-0.032	47.568	-0.060	-0.060	0.000	0.000	0.000	0.000
159	A	195	THR	0	-0.032	-0.013	46.683	0.105	0.105	0.000	0.000	0.000	0.000
160	A	196	PRO	0	0.053	0.013	46.488	-0.161	-0.161	0.000	0.000	0.000	0.000
161	A	197	THR	0	-0.044	-0.026	45.224	-0.138	-0.138	0.000	0.000	0.000	0.000
162	A	198	GLY	0	0.028	0.012	44.622	0.139	0.139	0.000	0.000	0.000	0.000
163	A	199	TRP	0	0.016	0.016	37.527	0.024	0.024	0.000	0.000	0.000	0.000
164	A	200	GLN	0	0.013	0.008	39.527	0.056	0.056	0.000	0.000	0.000	0.000
165	A	201	ASN	0	-0.055	-0.030	41.387	-0.221	-0.221	0.000	0.000	0.000	0.000
166	A	202	ARG	1	0.846	0.955	44.137	6.515	6.515	0.000	0.000	0.000	0.000
167	A	203	LYS	1	0.977	0.975	40.913	7.157	7.157	0.000	0.000	0.000	0.000
168	A	204	LEU	0	0.045	0.015	40.099	0.122	0.122	0.000	0.000	0.000	0.000
169	A	205	ALA	0	0.003	-0.008	43.301	0.087	0.087	0.000	0.000	0.000	0.000
170	A	206	GLU	-1	-0.908	-0.948	46.518	-6.283	-6.283	0.000	0.000	0.000	0.000
171	A	207	VAL	0	-0.015	-0.018	43.885	0.112	0.112	0.000	0.000	0.000	0.000
172	A	208	ALA	0	0.053	0.042	45.421	0.067	0.067	0.000	0.000	0.000	0.000
173	A	209	PRO	0	-0.033	-0.021	47.262	0.086	0.086	0.000	0.000	0.000	0.000
174	A	210	LEU	0	-0.044	-0.014	50.060	0.135	0.135	0.000	0.000	0.000	0.000
175	A	211	GLY	0	0.042	0.015	49.647	0.047	0.047	0.000	0.000	0.000	0.000
176	A	212	PHE	0	-0.056	-0.009	45.070	-0.056	-0.056	0.000	0.000	0.000	0.000
177	A	213	VAL	0	0.041	0.012	41.091	-0.011	-0.011	0.000	0.000	0.000	0.000
178	A	214	THR	0	-0.020	-0.043	37.725	-0.105	-0.105	0.000	0.000	0.000	0.000
179	A	215	PRO	0	0.008	-0.009	39.561	0.118	0.118	0.000	0.000	0.000	0.000
180	A	216	TYR	0	0.027	0.027	37.399	0.162	0.162	0.000	0.000	0.000	0.000
181	A	217	ALA	0	0.014	0.023	40.618	0.110	0.110	0.000	0.000	0.000	0.000
182	A	218	GLY	0	0.046	0.023	43.019	0.158	0.158	0.000	0.000	0.000	0.000
183	A	219	SER	0	-0.047	-0.037	42.624	0.157	0.157	0.000	0.000	0.000	0.000
184	A	220	LYS	1	0.862	0.905	43.443	7.233	7.233	0.000	0.000	0.000	0.000
185	A	221	PRO	0	0.036	0.023	45.366	-0.141	-0.141	0.000	0.000	0.000	0.000
186	A	222	SER	0	-0.016	-0.039	43.637	0.013	0.013	0.000	0.000	0.000	0.000
187	A	223	GLU	-1	-0.740	-0.834	40.185	-7.397	-7.397	0.000	0.000	0.000	0.000
188	A	224	ASP	-1	-0.782	-0.831	41.609	-6.744	-6.744	0.000	0.000	0.000	0.000
189	A	225	ILE	0	0.017	0.014	43.441	-0.096	-0.096	0.000	0.000	0.000	0.000
190	A	226	ALA	0	-0.043	0.004	39.080	-0.056	-0.056	0.000	0.000	0.000	0.000
191	A	227	GLU	-1	-0.723	-0.820	37.196	-8.420	-8.420	0.000	0.000	0.000	0.000
192	A	228	VAL	0	-0.037	-0.020	39.728	-0.102	-0.102	0.000	0.000	0.000	0.000
193	A	229	THR	0	-0.036	-0.030	39.243	0.031	0.031	0.000	0.000	0.000	0.000
194	A	230	ALA	0	0.024	0.015	35.381	-0.085	-0.085	0.000	0.000	0.000	0.000
195	A	231	CYS	0	-0.070	-0.009	36.000	-0.209	-0.209	0.000	0.000	0.000	0.000
196	A	232	PHE	0	-0.001	-0.004	37.800	-0.042	-0.042	0.000	0.000	0.000	0.000
197	A	233	LEU	0	-0.035	-0.020	35.925	0.019	0.019	0.000	0.000	0.000	0.000
198	A	234	THR	0	-0.034	-0.029	32.208	-0.220	-0.220	0.000	0.000	0.000	0.000
199	A	235	TYR	0	-0.028	-0.021	33.848	-0.188	-0.188	0.000	0.000	0.000	0.000
200	A	236	PRO	0	0.066	0.036	33.768	0.199	0.199	0.000	0.000	0.000	0.000
201	A	237	GLU	-1	-0.921	-0.962	36.550	-7.093	-7.093	0.000	0.000	0.000	0.000
202	A	238	ALA	0	0.037	0.013	38.611	0.147	0.147	0.000	0.000	0.000	0.000
203	A	239	GLN	0	0.005	0.002	34.443	0.005	0.005	0.000	0.000	0.000	0.000
204	A	240	TRP	0	0.003	-0.002	38.849	0.033	0.033	0.000	0.000	0.000	0.000
205	A	241	GLU	-1	-0.833	-0.934	41.496	-6.549	-6.549	0.000	0.000	0.000	0.000
206	A	242	ASN	0	-0.028	0.010	40.778	0.249	0.249	0.000	0.000	0.000	0.000
207	A	243	VAL	0	-0.009	-0.003	41.003	0.122	0.122	0.000	0.000	0.000	0.000
208	A	244	MET	0	0.022	0.014	43.790	0.140	0.140	0.000	0.000	0.000	0.000
209	A	245	THR	0	-0.064	-0.037	46.214	0.237	0.237	0.000	0.000	0.000	0.000
210	A	246	LEU	0	-0.032	-0.027	43.052	0.138	0.138	0.000	0.000	0.000	0.000
211	A	247	ALA	0	-0.003	0.010	47.332	0.090	0.090	0.000	0.000	0.000	0.000
212	A	248	GLY	0	0.004	0.001	49.389	0.139	0.139	0.000	0.000	0.000	0.000
213	A	249	GLU	-1	-0.958	-0.997	52.517	-5.328	-5.328	0.000	0.000	0.000	0.000
214	A	250	LYS	1	0.897	0.949	54.834	5.296	5.296	0.000	0.000	0.000	0.000
215	A	251	GLY	0	0.099	0.048	51.086	0.026	0.026	0.000	0.000	0.000	0.000
216	A	252	LYS	1	0.881	0.946	50.076	6.034	6.034	0.000	0.000	0.000	0.000
217	A	253	PRO	0	0.056	0.027	51.485	-0.055	-0.055	0.000	0.000	0.000	0.000
218	A	254	ILE	0	-0.057	-0.010	51.453	0.014	0.014	0.000	0.000	0.000	0.000
219	A	255	ILE	0	0.025	0.009	46.122	-0.057	-0.057	0.000	0.000	0.000	0.000
220	A	256	ASP	-1	-0.887	-0.948	48.759	-6.187	-6.187	0.000	0.000	0.000	0.000
221	A	257	GLN	0	-0.054	-0.027	50.773	0.011	0.011	0.000	0.000	0.000	0.000
222	A	258	LYS	1	0.805	0.886	47.778	6.398	6.398	0.000	0.000	0.000	0.000
223	A	259	LEU	0	0.019	0.013	44.580	-0.059	-0.059	0.000	0.000	0.000	0.000
224	A	260	ALA	0	-0.026	-0.013	47.587	-0.050	-0.050	0.000	0.000	0.000	0.000
225	A	261	MET	0	-0.033	-0.005	50.465	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	262	VAL	0	0.029	0.009	43.672	0.001	0.001	0.000	0.000	0.000	0.000
227	A	263	LYS	1	0.928	0.974	45.682	6.608	6.608	0.000	0.000	0.000	0.000
228	A	264	LYS	1	0.837	0.910	47.522	5.727	5.727	0.000	0.000	0.000	0.000
229	A	265	TYR	0	-0.026	-0.023	44.110	-0.035	-0.035	0.000	0.000	0.000	0.000
230	A	266	MET	0	0.014	0.004	40.840	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	267	LYS	1	0.992	1.013	45.776	5.896	5.896	0.000	0.000	0.000	0.000
232	A	268	ASP	-1	-0.864	-0.931	48.379	-5.891	-5.891	0.000	0.000	0.000	0.000
233	A	269	SER	0	-0.066	-0.032	47.656	0.063	0.063	0.000	0.000	0.000	0.000
234	A	270	TRP	0	-0.034	-0.040	43.388	-0.057	-0.057	0.000	0.000	0.000	0.000
235	A	271	GLN	0	-0.045	-0.003	44.537	-0.173	-0.173	0.000	0.000	0.000	0.000
236	A	272	VAL	0	0.026	0.029	41.096	-0.033	-0.033	0.000	0.000	0.000	0.000
237	A	273	ASP	-1	-0.875	-0.933	44.091	-6.754	-6.754	0.000	0.000	0.000	0.000
238	A	274	LEU	0	0.038	0.002	40.801	-0.153	-0.153	0.000	0.000	0.000	0.000
239	A	275	ASP	-1	-0.831	-0.914	41.330	-7.211	-7.211	0.000	0.000	0.000	0.000
240	A	276	LEU	0	-0.029	-0.009	41.120	-0.143	-0.143	0.000	0.000	0.000	0.000
241	A	277	LEU	0	0.037	0.021	36.123	-0.157	-0.157	0.000	0.000	0.000	0.000
242	A	278	ARG	1	0.870	0.926	36.960	7.219	7.219	0.000	0.000	0.000	0.000
243	A	279	LYS	1	0.880	0.944	36.719	6.977	6.977	0.000	0.000	0.000	0.000
244	A	280	VAL	0	-0.004	0.012	34.843	-0.163	-0.163	0.000	0.000	0.000	0.000
245	A	281	ILE	0	0.043	0.021	31.656	-0.266	-0.266	0.000	0.000	0.000	0.000
246	A	282	ALA	0	-0.020	0.001	31.977	-0.303	-0.303	0.000	0.000	0.000	0.000
247	A	283	ARG	1	0.715	0.824	33.006	8.769	8.769	0.000	0.000	0.000	0.000
248	A	284	ARG	1	0.796	0.887	29.687	9.470	9.470	0.000	0.000	0.000	0.000
249	A	285	THR	0	-0.024	-0.046	27.727	-0.361	-0.361	0.000	0.000	0.000	0.000
250	A	286	ASN	0	-0.066	-0.038	27.514	-0.425	-0.425	0.000	0.000	0.000	0.000
251	A	287	GLU	-1	-0.767	-0.851	28.222	-9.870	-9.870	0.000	0.000	0.000	0.000
252	A	288	ILE	0	-0.013	-0.002	22.210	-0.390	-0.390	0.000	0.000	0.000	0.000
253	A	289	SER	0	-0.058	-0.039	22.514	-0.479	-0.479	0.000	0.000	0.000	0.000
254	A	290	GLU	-1	-0.947	-0.970	23.590	-10.454	-10.454	0.000	0.000	0.000	0.000
255	A	291	LEU	0	-0.042	-0.009	22.155	-0.050	-0.050	0.000	0.000	0.000	0.000
256	A	292	ASP	-1	-0.828	-0.889	19.247	-15.952	-15.952	0.000	0.000	0.000	0.000
257	A	293	LEU	0	-0.015	-0.017	16.944	-0.429	-0.429	0.000	0.000	0.000	0.000
258	A	294	ASP	-1	-0.880	-0.932	14.211	-20.369	-20.369	0.000	0.000	0.000	0.000
259	A	295	HIS	1	0.814	0.882	14.438	16.030	16.030	0.000	0.000	0.000	0.000
260	A	296	ILE	0	-0.043	0.003	14.065	0.243	0.243	0.000	0.000	0.000	0.000
261	A	297	TYR	-1	-0.977	-1.024	17.611	-14.226	-14.226	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:37:SER)