FMO DATABASE

FMODB ID: 4G9KN

Calculation Name: 7M92-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 7M92

Chain ID: A

ChEMBL ID:

UniProt ID:

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	358
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5298352.210018
FMO2-HF: Nuclear repulsion	5166374.918505
FMO2-HF: Total energy	-131977.291514
FMO2-MP2: Total energy	-132372.874581

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:2:SER)

Summations of interaction energy for fragment #1(A:2: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.
-74.788	-69.815	0.739	-2.967	-2.743	-0.024

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.824 / q_NPA : 0.904

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	4	SER	0	-0.012	0.002	3.158	-11.337	-9.392	0.029	-1.086	-0.888	-0.005
28	A	29	PRO	0	-0.010	-0.005	4.715	-4.790	-4.659	-0.001	-0.014	-0.116	0.000
29	A	30	VAL	0	-0.053	-0.029	2.688	-31.930	-29.508	0.709	-1.692	-1.439	-0.018
30	A	31	ALA	0	-0.024	-0.011	3.425	5.268	5.755	0.003	-0.171	-0.318	-0.001
31	A	32	PHE	0	0.046	0.009	4.735	2.950	2.938	-0.001	-0.004	0.018	0.000
4	A	5	VAL	0	0.058	0.044	5.723	4.569	4.569	0.000	0.000	0.000	0.000
5	A	6	ASN	0	0.018	0.007	9.207	-1.824	-1.824	0.000	0.000	0.000	0.000
6	A	7	VAL	0	-0.011	-0.012	11.699	0.661	0.661	0.000	0.000	0.000	0.000
7	A	8	ALA	0	0.026	0.014	14.349	0.489	0.489	0.000	0.000	0.000	0.000
8	A	9	ILE	0	-0.006	-0.004	16.662	0.236	0.236	0.000	0.000	0.000	0.000
9	A	10	ILE	0	0.015	0.004	20.059	0.501	0.501	0.000	0.000	0.000	0.000
10	A	11	GLY	0	0.036	0.017	23.852	-0.007	-0.007	0.000	0.000	0.000	0.000
11	A	12	ALA	0	-0.015	-0.012	25.230	0.353	0.353	0.000	0.000	0.000	0.000
12	A	13	GLY	0	0.035	0.026	28.536	0.142	0.142	0.000	0.000	0.000	0.000
13	A	14	VAL	0	0.035	0.006	27.118	-0.493	-0.493	0.000	0.000	0.000	0.000
14	A	15	VAL	0	0.053	0.028	24.379	-0.383	-0.383	0.000	0.000	0.000	0.000
15	A	16	SER	0	0.065	0.029	22.659	-0.665	-0.665	0.000	0.000	0.000	0.000
16	A	17	SER	0	-0.041	-0.016	22.102	-0.447	-0.447	0.000	0.000	0.000	0.000
17	A	18	ALA	0	0.005	0.015	22.269	-0.451	-0.451	0.000	0.000	0.000	0.000
18	A	19	PHE	0	0.047	0.013	15.946	-0.658	-0.658	0.000	0.000	0.000	0.000
19	A	20	ILE	0	-0.005	-0.003	17.796	-1.058	-1.058	0.000	0.000	0.000	0.000
20	A	21	ASN	0	-0.020	-0.016	17.534	-1.013	-1.013	0.000	0.000	0.000	0.000
21	A	22	GLN	0	-0.064	-0.048	17.275	-1.104	-1.104	0.000	0.000	0.000	0.000
22	A	23	LEU	0	0.007	0.002	11.847	-1.190	-1.190	0.000	0.000	0.000	0.000
23	A	24	ALA	0	-0.041	-0.028	12.790	-1.819	-1.819	0.000	0.000	0.000	0.000
24	A	25	ASN	0	-0.064	-0.032	14.265	-0.537	-0.537	0.000	0.000	0.000	0.000
25	A	26	LEU	0	0.021	0.031	10.049	0.080	0.080	0.000	0.000	0.000	0.000
26	A	27	LYS	1	0.932	0.966	7.795	30.484	30.484	0.000	0.000	0.000	0.000
27	A	28	ALA	0	0.042	0.025	7.766	1.388	1.388	0.000	0.000	0.000	0.000
32	A	33	LYS	1	0.862	0.935	8.507	25.577	25.577	0.000	0.000	0.000	0.000
33	A	34	VAL	0	0.020	0.013	10.604	1.174	1.174	0.000	0.000	0.000	0.000
34	A	35	VAL	0	-0.031	-0.010	14.043	0.050	0.050	0.000	0.000	0.000	0.000
35	A	36	TYR	0	0.044	0.014	16.509	1.131	1.131	0.000	0.000	0.000	0.000
36	A	37	LEU	0	0.011	0.011	18.880	-0.518	-0.518	0.000	0.000	0.000	0.000
37	A	38	ALA	0	0.003	0.005	21.190	0.503	0.503	0.000	0.000	0.000	0.000
38	A	39	ARG	1	0.794	0.866	24.799	11.294	11.294	0.000	0.000	0.000	0.000
39	A	40	SER	0	0.028	0.011	26.535	0.292	0.292	0.000	0.000	0.000	0.000
40	A	41	SER	0	0.000	-0.010	29.304	-0.145	-0.145	0.000	0.000	0.000	0.000
41	A	42	LYS	1	0.950	0.974	31.384	8.883	8.883	0.000	0.000	0.000	0.000
42	A	43	GLU	-1	-0.836	-0.890	28.887	-10.407	-10.407	0.000	0.000	0.000	0.000
43	A	44	ALA	0	0.013	-0.001	24.590	-0.287	-0.287	0.000	0.000	0.000	0.000
44	A	45	VAL	0	-0.021	0.006	21.614	0.241	0.241	0.000	0.000	0.000	0.000
45	A	46	PHE	0	0.023	-0.003	20.785	-0.655	-0.655	0.000	0.000	0.000	0.000
46	A	47	SER	0	0.027	0.027	19.590	0.878	0.878	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.961	0.968	20.843	11.133	11.133	0.000	0.000	0.000	0.000
48	A	49	ASP	-1	-0.774	-0.850	18.820	-16.242	-16.242	0.000	0.000	0.000	0.000
49	A	50	TYR	0	-0.087	-0.050	15.855	-1.151	-1.151	0.000	0.000	0.000	0.000
50	A	51	SER	0	-0.016	-0.038	15.085	-2.032	-2.032	0.000	0.000	0.000	0.000
51	A	52	ALA	0	-0.061	-0.027	12.966	0.179	0.179	0.000	0.000	0.000	0.000
52	A	53	VAL	0	-0.011	-0.005	14.936	1.055	1.055	0.000	0.000	0.000	0.000
53	A	54	ASP	-1	-0.790	-0.893	16.055	-17.601	-17.601	0.000	0.000	0.000	0.000
54	A	55	LEU	0	-0.005	-0.017	14.412	1.166	1.166	0.000	0.000	0.000	0.000
55	A	56	LYS	1	0.880	0.952	16.673	18.139	18.139	0.000	0.000	0.000	0.000
56	A	57	ASN	0	-0.004	-0.012	20.110	1.290	1.290	0.000	0.000	0.000	0.000
57	A	58	TYR	0	0.021	0.013	20.567	0.698	0.698	0.000	0.000	0.000	0.000
58	A	59	LYS	1	0.910	0.956	22.530	12.620	12.620	0.000	0.000	0.000	0.000
59	A	60	THR	0	-0.009	-0.002	25.759	0.301	0.301	0.000	0.000	0.000	0.000
60	A	61	ALA	0	-0.005	0.015	23.478	0.250	0.250	0.000	0.000	0.000	0.000
61	A	62	PRO	0	0.019	0.003	25.391	0.308	0.308	0.000	0.000	0.000	0.000
62	A	63	ALA	0	-0.008	0.004	25.829	-0.520	-0.520	0.000	0.000	0.000	0.000
63	A	64	GLN	0	-0.063	-0.017	25.725	0.669	0.669	0.000	0.000	0.000	0.000
64	A	65	ALA	0	0.040	0.012	29.312	-0.040	-0.040	0.000	0.000	0.000	0.000
65	A	66	VAL	0	-0.053	-0.026	27.697	-0.378	-0.378	0.000	0.000	0.000	0.000
66	A	67	LEU	0	0.012	0.010	24.590	0.283	0.283	0.000	0.000	0.000	0.000
67	A	68	PRO	0	0.019	0.017	28.428	-0.115	-0.115	0.000	0.000	0.000	0.000
68	A	69	LEU	0	0.008	0.012	27.289	-0.373	-0.373	0.000	0.000	0.000	0.000
69	A	70	ASP	-1	-0.834	-0.906	27.467	-10.446	-10.446	0.000	0.000	0.000	0.000
70	A	71	GLU	-1	-0.907	-0.955	28.090	-10.584	-10.584	0.000	0.000	0.000	0.000
71	A	72	LEU	0	-0.029	-0.013	22.091	-0.518	-0.518	0.000	0.000	0.000	0.000
72	A	73	THR	0	0.038	-0.002	23.194	-0.808	-0.808	0.000	0.000	0.000	0.000
73	A	74	SER	0	-0.020	-0.004	23.402	-0.494	-0.494	0.000	0.000	0.000	0.000
74	A	75	TYR	0	-0.049	-0.036	19.827	-0.620	-0.620	0.000	0.000	0.000	0.000
75	A	76	LEU	0	0.012	0.000	17.888	-0.776	-0.776	0.000	0.000	0.000	0.000
76	A	77	THR	0	0.015	-0.001	18.764	-0.894	-0.894	0.000	0.000	0.000	0.000
77	A	78	ALA	0	-0.054	-0.034	20.309	-0.426	-0.426	0.000	0.000	0.000	0.000
78	A	79	ALA	0	-0.009	0.001	16.294	-0.231	-0.231	0.000	0.000	0.000	0.000
79	A	80	LYS	1	0.887	0.947	15.825	14.154	14.154	0.000	0.000	0.000	0.000
80	A	81	ARG	1	0.805	0.896	8.167	30.292	30.292	0.000	0.000	0.000	0.000
81	A	82	PRO	0	0.048	0.037	10.785	1.601	1.601	0.000	0.000	0.000	0.000
82	A	83	THR	0	-0.004	-0.011	12.467	-1.087	-1.087	0.000	0.000	0.000	0.000
83	A	84	ILE	0	0.000	0.003	12.090	0.451	0.451	0.000	0.000	0.000	0.000
84	A	85	LEU	0	-0.002	0.005	15.694	-0.143	-0.143	0.000	0.000	0.000	0.000
85	A	86	VAL	0	0.000	-0.010	16.893	-0.050	-0.050	0.000	0.000	0.000	0.000
86	A	87	ASP	-1	-0.718	-0.789	19.877	-11.361	-11.361	0.000	0.000	0.000	0.000
87	A	88	ASN	0	0.004	-0.006	20.721	0.107	0.107	0.000	0.000	0.000	0.000
88	A	89	THR	0	-0.076	-0.062	24.613	0.607	0.607	0.000	0.000	0.000	0.000
89	A	90	SER	0	0.024	0.009	28.320	-0.030	-0.030	0.000	0.000	0.000	0.000
90	A	91	ASN	0	0.034	0.022	30.691	0.621	0.621	0.000	0.000	0.000	0.000
91	A	92	SER	0	0.048	0.021	31.671	-0.220	-0.220	0.000	0.000	0.000	0.000
92	A	93	SER	0	0.024	0.004	33.192	-0.050	-0.050	0.000	0.000	0.000	0.000
93	A	94	ILE	0	-0.052	-0.022	26.763	-0.092	-0.092	0.000	0.000	0.000	0.000
94	A	95	ALA	0	0.001	-0.008	29.010	-0.257	-0.257	0.000	0.000	0.000	0.000
95	A	96	ASP	-1	-0.852	-0.933	30.215	-9.177	-9.177	0.000	0.000	0.000	0.000
96	A	97	PHE	0	-0.047	-0.032	27.857	0.076	0.076	0.000	0.000	0.000	0.000
97	A	98	TYR	0	-0.033	-0.046	26.403	-0.385	-0.385	0.000	0.000	0.000	0.000
98	A	99	PRO	0	0.010	0.005	26.611	-0.470	-0.470	0.000	0.000	0.000	0.000
99	A	100	LYS	1	0.973	0.999	27.842	9.673	9.673	0.000	0.000	0.000	0.000
100	A	101	PHE	0	-0.020	-0.011	22.903	-0.260	-0.260	0.000	0.000	0.000	0.000
101	A	102	VAL	0	-0.008	0.008	23.046	-0.546	-0.546	0.000	0.000	0.000	0.000
102	A	103	GLU	-1	-0.862	-0.939	24.011	-10.788	-10.788	0.000	0.000	0.000	0.000
103	A	104	ALA	0	-0.053	-0.018	23.284	-0.056	-0.056	0.000	0.000	0.000	0.000
104	A	105	GLY	0	0.036	0.025	20.442	-0.601	-0.601	0.000	0.000	0.000	0.000
105	A	106	ILE	0	-0.112	-0.039	18.580	-1.038	-1.038	0.000	0.000	0.000	0.000
106	A	107	SER	0	0.016	0.006	16.479	0.687	0.687	0.000	0.000	0.000	0.000
107	A	108	ILE	0	-0.051	-0.021	18.582	-0.274	-0.274	0.000	0.000	0.000	0.000
108	A	109	ALA	0	0.020	0.018	17.760	-0.073	-0.073	0.000	0.000	0.000	0.000
109	A	110	THR	0	-0.025	-0.036	19.765	0.297	0.297	0.000	0.000	0.000	0.000
110	A	111	PRO	0	0.029	0.012	23.039	0.077	0.077	0.000	0.000	0.000	0.000
111	A	112	ASN	0	-0.061	-0.043	26.003	0.933	0.933	0.000	0.000	0.000	0.000
112	A	113	LYS	1	0.858	0.915	28.362	9.464	9.464	0.000	0.000	0.000	0.000
113	A	114	LYS	1	0.859	0.953	30.858	9.419	9.419	0.000	0.000	0.000	0.000
114	A	115	ALA	0	0.059	0.045	29.581	0.246	0.246	0.000	0.000	0.000	0.000
115	A	116	PHE	0	0.007	-0.002	25.879	0.176	0.176	0.000	0.000	0.000	0.000
116	A	117	SER	0	-0.022	-0.015	31.853	0.283	0.283	0.000	0.000	0.000	0.000
117	A	118	SER	0	-0.006	-0.012	35.276	0.306	0.306	0.000	0.000	0.000	0.000
118	A	119	ASP	-1	-0.755	-0.843	37.154	-8.389	-8.389	0.000	0.000	0.000	0.000
119	A	120	LEU	0	0.005	0.006	37.329	-0.300	-0.300	0.000	0.000	0.000	0.000
120	A	121	ALA	0	-0.044	-0.014	37.277	-0.183	-0.183	0.000	0.000	0.000	0.000
121	A	122	THR	0	-0.034	-0.056	33.505	-0.311	-0.311	0.000	0.000	0.000	0.000
122	A	123	TRP	0	-0.013	-0.001	30.780	-0.538	-0.538	0.000	0.000	0.000	0.000
123	A	124	ASN	0	-0.001	-0.012	32.087	-0.469	-0.469	0.000	0.000	0.000	0.000
124	A	125	ASP	-1	-0.851	-0.916	32.525	-10.037	-10.037	0.000	0.000	0.000	0.000
125	A	126	ILE	0	0.004	0.005	27.255	-0.375	-0.375	0.000	0.000	0.000	0.000
126	A	127	PHE	0	0.010	-0.006	25.766	-0.527	-0.527	0.000	0.000	0.000	0.000
127	A	128	LYS	1	0.944	0.981	28.110	8.953	8.953	0.000	0.000	0.000	0.000
128	A	129	LYS	1	0.749	0.869	27.787	9.971	9.971	0.000	0.000	0.000	0.000
129	A	130	SER	0	-0.050	-0.051	23.007	-0.437	-0.437	0.000	0.000	0.000	0.000
130	A	131	ALA	0	-0.036	-0.011	23.720	-0.503	-0.503	0.000	0.000	0.000	0.000
131	A	132	ALA	0	-0.014	0.008	26.056	0.183	0.183	0.000	0.000	0.000	0.000
132	A	133	ALA	0	-0.008	-0.013	24.185	-0.570	-0.570	0.000	0.000	0.000	0.000
133	A	134	ASN	0	-0.072	-0.053	20.958	-0.308	-0.308	0.000	0.000	0.000	0.000
134	A	135	GLY	0	0.056	0.059	21.689	-0.248	-0.248	0.000	0.000	0.000	0.000
135	A	136	GLY	0	-0.031	-0.004	19.913	-0.722	-0.722	0.000	0.000	0.000	0.000
136	A	137	LEU	0	0.005	0.005	16.212	0.690	0.690	0.000	0.000	0.000	0.000
137	A	138	VAL	0	0.013	0.004	20.004	-0.324	-0.324	0.000	0.000	0.000	0.000
138	A	139	TYR	0	-0.019	0.005	18.544	0.142	0.142	0.000	0.000	0.000	0.000
139	A	140	HIS	0	0.037	0.007	21.441	-0.069	-0.069	0.000	0.000	0.000	0.000
140	A	141	GLU	-1	-0.736	-0.826	22.809	-11.755	-11.755	0.000	0.000	0.000	0.000
141	A	142	ALA	0	0.001	-0.001	23.479	0.486	0.486	0.000	0.000	0.000	0.000
142	A	143	THR	0	-0.097	-0.053	25.365	0.521	0.521	0.000	0.000	0.000	0.000
143	A	144	VAL	0	-0.009	-0.025	28.441	0.539	0.539	0.000	0.000	0.000	0.000
144	A	145	GLY	0	0.054	0.042	29.438	-0.129	-0.129	0.000	0.000	0.000	0.000
145	A	146	ALA	0	-0.029	-0.012	27.084	-0.156	-0.156	0.000	0.000	0.000	0.000
146	A	147	GLY	0	0.038	0.010	24.266	-0.400	-0.400	0.000	0.000	0.000	0.000
147	A	148	LEU	0	-0.061	-0.017	24.960	-0.304	-0.304	0.000	0.000	0.000	0.000
148	A	149	PRO	0	-0.038	-0.002	24.553	-0.100	-0.100	0.000	0.000	0.000	0.000
149	A	150	ILE	0	0.014	-0.016	26.254	0.458	0.458	0.000	0.000	0.000	0.000
150	A	151	ILE	0	-0.022	-0.028	25.883	0.226	0.226	0.000	0.000	0.000	0.000
151	A	152	GLY	0	-0.020	-0.009	24.207	0.033	0.033	0.000	0.000	0.000	0.000
152	A	153	PRO	0	0.035	0.010	25.012	0.158	0.158	0.000	0.000	0.000	0.000
153	A	154	LEU	0	0.011	0.013	27.486	0.274	0.274	0.000	0.000	0.000	0.000
154	A	155	ARG	1	0.898	0.945	25.248	12.021	12.021	0.000	0.000	0.000	0.000
155	A	156	ASP	-1	-0.902	-0.945	24.419	-12.770	-12.770	0.000	0.000	0.000	0.000
156	A	157	LEU	0	-0.037	-0.006	27.279	0.221	0.221	0.000	0.000	0.000	0.000
157	A	158	VAL	0	0.000	0.012	31.049	0.210	0.210	0.000	0.000	0.000	0.000
158	A	159	LEU	0	-0.042	-0.012	25.258	0.164	0.164	0.000	0.000	0.000	0.000
159	A	160	THR	0	-0.067	-0.046	28.096	0.174	0.174	0.000	0.000	0.000	0.000
160	A	161	GLY	0	0.005	0.007	30.594	0.265	0.265	0.000	0.000	0.000	0.000
161	A	162	ASP	-1	-0.792	-0.881	33.707	-8.449	-8.449	0.000	0.000	0.000	0.000
162	A	163	LYS	1	0.906	0.952	35.623	8.338	8.338	0.000	0.000	0.000	0.000
163	A	164	VAL	0	0.018	0.007	36.391	0.139	0.139	0.000	0.000	0.000	0.000
164	A	165	GLU	-1	-0.866	-0.929	38.580	-7.033	-7.033	0.000	0.000	0.000	0.000
165	A	166	LYS	1	0.830	0.911	41.104	7.181	7.181	0.000	0.000	0.000	0.000
166	A	167	ILE	0	0.000	0.011	35.782	-0.186	-0.186	0.000	0.000	0.000	0.000
167	A	168	GLU	-1	-0.906	-0.962	39.613	-6.984	-6.984	0.000	0.000	0.000	0.000
168	A	169	GLY	0	0.041	0.006	38.356	-0.245	-0.245	0.000	0.000	0.000	0.000
169	A	170	ILE	0	-0.005	0.008	38.580	0.197	0.197	0.000	0.000	0.000	0.000
170	A	171	LEU	0	0.012	0.010	34.370	-0.239	-0.239	0.000	0.000	0.000	0.000
171	A	172	SER	0	0.032	0.003	36.028	-0.222	-0.222	0.000	0.000	0.000	0.000
172	A	173	GLY	0	0.022	0.022	36.471	0.168	0.168	0.000	0.000	0.000	0.000
173	A	174	SER	0	-0.020	-0.024	37.617	0.164	0.164	0.000	0.000	0.000	0.000
174	A	175	LEU	0	0.013	-0.001	40.288	0.190	0.190	0.000	0.000	0.000	0.000
175	A	176	SER	0	-0.030	-0.028	39.727	0.262	0.262	0.000	0.000	0.000	0.000
176	A	177	TYR	0	0.016	0.016	41.099	0.122	0.122	0.000	0.000	0.000	0.000
177	A	178	VAL	0	0.002	0.013	42.747	0.166	0.166	0.000	0.000	0.000	0.000
178	A	179	PHE	0	0.018	-0.014	45.517	0.169	0.169	0.000	0.000	0.000	0.000
179	A	180	ASN	0	-0.018	-0.016	42.002	0.247	0.247	0.000	0.000	0.000	0.000
180	A	181	THR	0	-0.081	-0.042	45.621	0.099	0.099	0.000	0.000	0.000	0.000
181	A	182	LEU	0	-0.075	-0.029	47.874	0.152	0.152	0.000	0.000	0.000	0.000
182	A	183	SER	0	-0.022	0.001	49.822	0.151	0.151	0.000	0.000	0.000	0.000
183	A	184	THR	0	0.075	0.040	49.312	-0.137	-0.137	0.000	0.000	0.000	0.000
184	A	185	SER	0	0.040	0.015	51.328	0.026	0.026	0.000	0.000	0.000	0.000
185	A	186	GLU	-1	-0.976	-0.978	53.576	-5.786	-5.786	0.000	0.000	0.000	0.000
186	A	187	LYS	1	0.968	0.979	56.221	5.095	5.095	0.000	0.000	0.000	0.000
187	A	188	SER	0	0.018	0.004	54.489	0.001	0.001	0.000	0.000	0.000	0.000
188	A	189	ASP	-1	-0.883	-0.937	57.527	-5.267	-5.267	0.000	0.000	0.000	0.000
189	A	190	LYS	1	0.870	0.948	50.977	6.262	6.262	0.000	0.000	0.000	0.000
190	A	191	LYS	1	0.987	0.997	55.954	5.370	5.370	0.000	0.000	0.000	0.000
191	A	192	PHE	0	0.036	0.012	49.573	-0.120	-0.120	0.000	0.000	0.000	0.000
192	A	193	SER	0	-0.016	-0.055	51.937	-0.145	-0.145	0.000	0.000	0.000	0.000
193	A	194	ASP	-1	-0.870	-0.943	52.648	-5.815	-5.815	0.000	0.000	0.000	0.000
194	A	195	VAL	0	-0.039	-0.011	48.210	-0.112	-0.112	0.000	0.000	0.000	0.000
195	A	196	VAL	0	0.032	0.013	48.000	-0.172	-0.172	0.000	0.000	0.000	0.000
196	A	197	LYS	1	0.876	0.948	47.894	5.705	5.705	0.000	0.000	0.000	0.000
197	A	198	VAL	0	0.015	0.007	47.415	-0.115	-0.115	0.000	0.000	0.000	0.000
198	A	199	ALA	0	0.010	-0.002	44.311	-0.155	-0.155	0.000	0.000	0.000	0.000
199	A	200	LYS	1	0.823	0.921	43.508	6.434	6.434	0.000	0.000	0.000	0.000
200	A	201	ASP	-1	-0.875	-0.936	44.079	-6.751	-6.751	0.000	0.000	0.000	0.000
201	A	202	LEU	0	-0.080	-0.035	42.402	-0.073	-0.073	0.000	0.000	0.000	0.000
202	A	203	GLY	0	-0.028	0.000	39.941	-0.204	-0.204	0.000	0.000	0.000	0.000
203	A	204	TYR	0	-0.084	-0.042	38.683	-0.316	-0.316	0.000	0.000	0.000	0.000
204	A	205	LEU	0	-0.043	-0.024	39.863	-0.088	-0.088	0.000	0.000	0.000	0.000
205	A	206	GLU	-1	-0.893	-0.946	38.418	-8.213	-8.213	0.000	0.000	0.000	0.000
206	A	207	ARG	1	0.926	0.940	40.519	7.750	7.750	0.000	0.000	0.000	0.000
207	A	208	ASP	-1	-0.793	-0.873	44.853	-6.378	-6.378	0.000	0.000	0.000	0.000
208	A	209	PRO	0	0.030	0.007	45.071	-0.091	-0.091	0.000	0.000	0.000	0.000
209	A	210	ARG	1	0.774	0.861	45.918	6.235	6.235	0.000	0.000	0.000	0.000
210	A	211	ASP	-1	-0.926	-0.953	42.066	-7.327	-7.327	0.000	0.000	0.000	0.000
211	A	212	ASP	-1	-0.838	-0.914	40.354	-8.018	-8.018	0.000	0.000	0.000	0.000
212	A	213	LEU	0	-0.047	-0.039	42.762	-0.016	-0.016	0.000	0.000	0.000	0.000
213	A	214	ASN	0	0.019	0.028	43.751	0.004	0.004	0.000	0.000	0.000	0.000
214	A	215	GLY	0	0.063	0.042	43.245	0.028	0.028	0.000	0.000	0.000	0.000
215	A	216	MET	0	-0.010	-0.008	41.388	-0.213	-0.213	0.000	0.000	0.000	0.000
216	A	217	ASP	-1	-0.823	-0.915	35.580	-9.284	-9.284	0.000	0.000	0.000	0.000
217	A	218	PHE	0	0.018	0.007	36.867	-0.307	-0.307	0.000	0.000	0.000	0.000
218	A	219	ALA	0	0.058	0.031	38.433	-0.159	-0.159	0.000	0.000	0.000	0.000
219	A	220	ARG	1	0.889	0.939	35.596	8.413	8.413	0.000	0.000	0.000	0.000
220	A	221	LYS	1	0.857	0.942	33.273	9.062	9.062	0.000	0.000	0.000	0.000
221	A	222	VAL	0	0.018	0.013	35.125	-0.154	-0.154	0.000	0.000	0.000	0.000
222	A	223	THR	0	-0.011	-0.020	36.899	0.039	0.039	0.000	0.000	0.000	0.000
223	A	224	ILE	0	-0.011	-0.001	30.670	-0.081	-0.081	0.000	0.000	0.000	0.000
224	A	225	LEU	0	-0.007	-0.010	32.115	-0.148	-0.148	0.000	0.000	0.000	0.000
225	A	226	ALA	0	-0.015	-0.003	34.513	0.007	0.007	0.000	0.000	0.000	0.000
226	A	227	ARG	1	0.800	0.891	34.518	8.692	8.692	0.000	0.000	0.000	0.000
227	A	228	ILE	0	-0.062	-0.027	29.693	-0.210	-0.210	0.000	0.000	0.000	0.000
228	A	229	ALA	0	-0.031	-0.013	32.719	-0.078	-0.078	0.000	0.000	0.000	0.000
229	A	230	GLY	0	0.009	0.025	35.596	0.147	0.147	0.000	0.000	0.000	0.000
230	A	231	PHE	0	-0.082	-0.034	37.428	0.280	0.280	0.000	0.000	0.000	0.000
231	A	232	GLU	-1	-0.862	-0.955	37.027	-8.793	-8.793	0.000	0.000	0.000	0.000
232	A	233	VAL	0	-0.028	-0.010	39.910	0.218	0.218	0.000	0.000	0.000	0.000
233	A	234	GLU	-1	-0.819	-0.912	40.063	-7.864	-7.864	0.000	0.000	0.000	0.000
234	A	235	SER	0	0.040	0.004	40.554	-0.137	-0.137	0.000	0.000	0.000	0.000
235	A	236	PRO	0	0.005	-0.010	38.878	0.122	0.122	0.000	0.000	0.000	0.000
236	A	237	ASN	0	-0.015	-0.010	41.673	-0.019	-0.019	0.000	0.000	0.000	0.000
237	A	238	SER	0	-0.048	-0.019	44.532	0.190	0.190	0.000	0.000	0.000	0.000
238	A	239	PHE	0	-0.031	-0.015	41.423	0.045	0.045	0.000	0.000	0.000	0.000
239	A	240	ALA	0	-0.023	-0.001	47.118	0.030	0.030	0.000	0.000	0.000	0.000
240	A	241	VAL	0	0.028	0.001	44.402	-0.157	-0.157	0.000	0.000	0.000	0.000
241	A	242	ASP	-1	-0.908	-0.941	47.179	-6.209	-6.209	0.000	0.000	0.000	0.000
242	A	243	SER	0	0.009	0.013	48.393	-0.184	-0.184	0.000	0.000	0.000	0.000
243	A	244	LEU	0	-0.024	-0.026	46.494	0.122	0.122	0.000	0.000	0.000	0.000
244	A	245	VAL	0	-0.047	-0.011	49.273	0.063	0.063	0.000	0.000	0.000	0.000
245	A	246	PRO	0	0.007	0.015	51.903	0.029	0.029	0.000	0.000	0.000	0.000
246	A	247	GLN	0	0.033	-0.004	55.665	0.009	0.009	0.000	0.000	0.000	0.000
247	A	248	PRO	0	-0.043	-0.025	57.038	-0.012	-0.012	0.000	0.000	0.000	0.000
248	A	249	LEU	0	-0.038	-0.006	55.441	0.028	0.028	0.000	0.000	0.000	0.000
249	A	250	GLU	-1	-0.893	-0.945	52.834	-6.117	-6.117	0.000	0.000	0.000	0.000
250	A	251	SER	0	-0.044	-0.020	53.448	-0.090	-0.090	0.000	0.000	0.000	0.000
251	A	252	LEU	0	-0.007	0.021	55.282	0.029	0.029	0.000	0.000	0.000	0.000
252	A	253	ALA	0	0.058	0.033	53.785	-0.137	-0.137	0.000	0.000	0.000	0.000
253	A	254	THR	0	-0.035	-0.017	51.897	-0.180	-0.180	0.000	0.000	0.000	0.000
254	A	255	GLY	0	0.102	0.046	50.209	0.068	0.068	0.000	0.000	0.000	0.000
255	A	256	ALA	0	-0.063	-0.034	51.204	0.029	0.029	0.000	0.000	0.000	0.000
256	A	257	GLU	-1	-0.857	-0.943	54.043	-5.515	-5.515	0.000	0.000	0.000	0.000
257	A	258	PHE	0	0.024	0.009	50.010	0.056	0.056	0.000	0.000	0.000	0.000
258	A	259	LEU	0	-0.040	-0.035	49.822	0.024	0.024	0.000	0.000	0.000	0.000
259	A	260	GLU	-1	-0.939	-0.957	54.124	-5.333	-5.333	0.000	0.000	0.000	0.000
260	A	261	LYS	1	0.844	0.905	57.398	5.227	5.227	0.000	0.000	0.000	0.000
261	A	262	LEU	0	-0.013	-0.002	52.202	0.047	0.047	0.000	0.000	0.000	0.000
262	A	263	PRO	0	-0.020	-0.026	56.407	0.019	0.019	0.000	0.000	0.000	0.000
263	A	264	GLU	-1	-0.876	-0.916	58.704	-5.109	-5.109	0.000	0.000	0.000	0.000
264	A	265	TYR	0	0.033	0.012	57.840	0.067	0.067	0.000	0.000	0.000	0.000
265	A	266	ASP	-1	-0.767	-0.861	56.513	-5.761	-5.761	0.000	0.000	0.000	0.000
266	A	267	ASN	0	-0.068	-0.034	58.857	0.021	0.021	0.000	0.000	0.000	0.000
267	A	268	ASP	-1	-0.841	-0.914	59.367	-5.242	-5.242	0.000	0.000	0.000	0.000
268	A	269	PHE	0	-0.025	-0.021	51.921	-0.050	-0.050	0.000	0.000	0.000	0.000
269	A	270	GLN	0	-0.039	-0.025	57.301	-0.120	-0.120	0.000	0.000	0.000	0.000
270	A	271	LYS	1	0.916	0.962	59.217	5.080	5.080	0.000	0.000	0.000	0.000
271	A	272	ARG	1	0.952	0.965	53.946	5.912	5.912	0.000	0.000	0.000	0.000
272	A	273	LYS	1	0.780	0.887	54.690	5.663	5.663	0.000	0.000	0.000	0.000
273	A	274	ASP	-1	-0.806	-0.905	56.740	-5.430	-5.430	0.000	0.000	0.000	0.000
274	A	275	ASP	-1	-0.910	-0.952	59.924	-5.124	-5.124	0.000	0.000	0.000	0.000
275	A	276	ALA	0	-0.021	-0.014	55.347	0.003	0.003	0.000	0.000	0.000	0.000
276	A	277	LEU	0	0.014	0.018	56.058	-0.014	-0.014	0.000	0.000	0.000	0.000
277	A	278	ALA	0	-0.013	0.001	58.009	0.023	0.023	0.000	0.000	0.000	0.000
278	A	279	GLU	-1	-0.897	-0.941	57.751	-5.508	-5.508	0.000	0.000	0.000	0.000
279	A	280	ASN	0	-0.065	-0.044	57.178	-0.068	-0.068	0.000	0.000	0.000	0.000
280	A	281	LYS	1	0.835	0.908	53.508	5.713	5.713	0.000	0.000	0.000	0.000
281	A	282	VAL	0	-0.003	0.011	48.661	0.058	0.058	0.000	0.000	0.000	0.000
282	A	283	LEU	0	-0.018	-0.011	50.986	-0.018	-0.018	0.000	0.000	0.000	0.000
283	A	284	ARG	1	0.814	0.886	44.791	6.790	6.790	0.000	0.000	0.000	0.000
284	A	285	TYR	0	-0.017	-0.016	43.692	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	286	VAL	0	-0.006	-0.015	42.912	-0.197	-0.197	0.000	0.000	0.000	0.000
286	A	287	GLY	0	0.010	0.003	41.073	0.085	0.085	0.000	0.000	0.000	0.000
287	A	288	GLN	0	-0.054	-0.035	41.682	0.003	0.003	0.000	0.000	0.000	0.000
288	A	289	VAL	0	0.035	0.016	38.856	0.045	0.045	0.000	0.000	0.000	0.000
289	A	290	ASP	-1	-0.818	-0.907	41.986	-6.918	-6.918	0.000	0.000	0.000	0.000
290	A	291	PHE	0	0.057	0.013	38.985	0.137	0.137	0.000	0.000	0.000	0.000
291	A	292	LYS	1	0.881	0.954	44.833	7.027	7.027	0.000	0.000	0.000	0.000
292	A	293	ALA	0	-0.021	-0.012	48.108	0.143	0.143	0.000	0.000	0.000	0.000
293	A	294	ASN	0	-0.050	-0.019	47.162	0.045	0.045	0.000	0.000	0.000	0.000
294	A	295	LYS	1	0.957	0.977	46.883	6.483	6.483	0.000	0.000	0.000	0.000
295	A	296	VAL	0	0.016	0.018	42.140	-0.168	-0.168	0.000	0.000	0.000	0.000
296	A	297	SER	0	-0.036	-0.027	44.481	0.231	0.231	0.000	0.000	0.000	0.000
297	A	298	VAL	0	-0.014	-0.005	42.076	-0.181	-0.181	0.000	0.000	0.000	0.000
298	A	299	GLY	0	0.059	0.034	45.030	0.149	0.149	0.000	0.000	0.000	0.000
299	A	300	ILE	0	-0.058	-0.019	47.263	-0.104	-0.104	0.000	0.000	0.000	0.000
300	A	301	ALA	0	-0.013	0.002	48.134	0.120	0.120	0.000	0.000	0.000	0.000
301	A	302	LYS	1	0.852	0.920	50.126	5.608	5.608	0.000	0.000	0.000	0.000
302	A	303	TYR	0	0.002	-0.005	46.116	-0.078	-0.078	0.000	0.000	0.000	0.000
303	A	304	ASP	-1	-0.797	-0.878	50.328	-5.953	-5.953	0.000	0.000	0.000	0.000
304	A	305	PHE	0	0.009	-0.013	50.015	-0.154	-0.154	0.000	0.000	0.000	0.000
305	A	306	ASP	-1	-0.915	-0.941	49.038	-6.433	-6.433	0.000	0.000	0.000	0.000
306	A	307	HIS	0	0.024	0.026	44.029	-0.176	-0.176	0.000	0.000	0.000	0.000
307	A	308	PRO	0	0.026	-0.005	41.272	-0.035	-0.035	0.000	0.000	0.000	0.000
308	A	309	PHE	0	-0.019	-0.023	40.105	-0.124	-0.124	0.000	0.000	0.000	0.000
309	A	310	ALA	0	-0.020	0.000	43.687	-0.005	-0.005	0.000	0.000	0.000	0.000
310	A	311	SER	0	-0.011	0.003	43.665	0.094	0.094	0.000	0.000	0.000	0.000
311	A	312	LEU	0	-0.064	-0.011	39.120	-0.168	-0.168	0.000	0.000	0.000	0.000
312	A	313	LYS	1	0.980	0.985	38.549	8.274	8.274	0.000	0.000	0.000	0.000
313	A	314	GLY	0	0.033	0.012	39.877	-0.205	-0.205	0.000	0.000	0.000	0.000
314	A	315	SER	0	0.018	0.008	36.638	0.107	0.107	0.000	0.000	0.000	0.000
315	A	316	ASP	-1	-0.871	-0.925	35.576	-9.153	-9.153	0.000	0.000	0.000	0.000
316	A	317	ASN	0	-0.086	-0.037	33.923	0.127	0.127	0.000	0.000	0.000	0.000
317	A	318	VAL	0	0.016	-0.002	35.429	-0.120	-0.120	0.000	0.000	0.000	0.000
318	A	319	VAL	0	-0.003	0.008	32.864	0.139	0.139	0.000	0.000	0.000	0.000
319	A	320	SER	0	0.013	0.006	36.079	-0.096	-0.096	0.000	0.000	0.000	0.000
320	A	321	ILE	0	0.032	0.006	33.042	0.109	0.109	0.000	0.000	0.000	0.000
321	A	322	LYS	1	0.841	0.930	37.210	7.093	7.093	0.000	0.000	0.000	0.000
322	A	323	THR	0	-0.047	-0.072	35.990	0.036	0.036	0.000	0.000	0.000	0.000
323	A	324	GLU	-1	-0.942	-0.964	39.432	-7.666	-7.666	0.000	0.000	0.000	0.000
324	A	325	ARG	1	0.828	0.907	32.765	9.293	9.293	0.000	0.000	0.000	0.000
325	A	326	TYR	0	-0.035	-0.001	32.168	-0.083	-0.083	0.000	0.000	0.000	0.000
326	A	327	PRO	0	0.047	0.016	38.903	0.093	0.093	0.000	0.000	0.000	0.000
327	A	328	ASN	0	-0.020	-0.011	41.776	0.249	0.249	0.000	0.000	0.000	0.000
328	A	329	PRO	0	0.002	-0.004	39.093	-0.156	-0.156	0.000	0.000	0.000	0.000
329	A	330	LEU	0	0.019	0.023	31.212	-0.033	-0.033	0.000	0.000	0.000	0.000
330	A	331	ILE	0	-0.026	-0.018	35.808	0.026	0.026	0.000	0.000	0.000	0.000
331	A	332	ILE	0	-0.009	0.004	29.591	-0.188	-0.188	0.000	0.000	0.000	0.000
332	A	333	GLN	0	-0.044	-0.034	33.297	0.259	0.259	0.000	0.000	0.000	0.000
333	A	334	GLY	0	0.036	0.028	32.115	-0.302	-0.302	0.000	0.000	0.000	0.000
334	A	335	ALA	0	0.037	0.005	30.444	0.163	0.163	0.000	0.000	0.000	0.000
335	A	336	GLY	0	0.011	0.014	30.080	-0.360	-0.360	0.000	0.000	0.000	0.000
336	A	337	ALA	0	-0.025	-0.022	30.506	-0.020	-0.020	0.000	0.000	0.000	0.000
337	A	338	GLY	0	0.068	0.035	30.068	0.109	0.109	0.000	0.000	0.000	0.000
338	A	339	ALA	0	-0.036	-0.010	27.045	-0.371	-0.371	0.000	0.000	0.000	0.000
339	A	340	GLU	-1	-0.810	-0.912	23.211	-13.626	-13.626	0.000	0.000	0.000	0.000
340	A	341	VAL	0	0.036	0.025	23.242	-0.653	-0.653	0.000	0.000	0.000	0.000
341	A	342	THR	0	-0.003	-0.018	24.220	-0.201	-0.201	0.000	0.000	0.000	0.000
342	A	343	ALA	0	-0.030	-0.011	21.007	-0.397	-0.397	0.000	0.000	0.000	0.000
343	A	344	HIS	0	0.040	0.028	19.438	-1.263	-1.263	0.000	0.000	0.000	0.000
344	A	345	GLY	0	0.032	0.019	19.381	-0.695	-0.695	0.000	0.000	0.000	0.000
345	A	346	VAL	0	-0.039	-0.013	18.970	-0.413	-0.413	0.000	0.000	0.000	0.000
346	A	347	LEU	0	-0.014	-0.008	13.514	-0.949	-0.949	0.000	0.000	0.000	0.000
347	A	348	ALA	0	0.039	0.008	14.998	-1.492	-1.492	0.000	0.000	0.000	0.000
348	A	349	ASP	-1	-0.813	-0.898	16.395	-15.770	-15.770	0.000	0.000	0.000	0.000
349	A	350	ALA	0	0.000	-0.013	14.186	-0.562	-0.562	0.000	0.000	0.000	0.000
350	A	351	ILE	0	-0.029	-0.013	10.841	-1.910	-1.910	0.000	0.000	0.000	0.000
351	A	352	LYS	1	0.905	0.951	11.787	15.660	15.660	0.000	0.000	0.000	0.000
352	A	353	ILE	0	-0.020	0.000	13.859	-0.161	-0.161	0.000	0.000	0.000	0.000
353	A	354	ALA	0	0.002	-0.007	8.818	-0.707	-0.707	0.000	0.000	0.000	0.000
354	A	355	GLU	-1	-0.976	-1.004	9.070	-27.668	-27.668	0.000	0.000	0.000	0.000
355	A	356	ARG	1	0.892	0.945	10.100	17.752	17.752	0.000	0.000	0.000	0.000
356	A	357	ILE	0	-0.029	-0.007	11.752	0.663	0.663	0.000	0.000	0.000	0.000
357	A	358	ALA	0	-0.021	-0.005	6.978	-0.507	-0.507	0.000	0.000	0.000	0.000
358	A	359	ASN	-1	-0.862	-0.922	5.939	-46.731	-46.731	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)