FMO DATABASE

FMODB ID: 8GMYY

Calculation Name: 1VB5-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1VB5

Chain ID: A

ChEMBL ID:

UniProt ID: O58185

Base Structure: X-ray

Registration Date: 2025-10-03

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	273
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3886715.43879
FMO2-HF: Nuclear repulsion	3777690.459099
FMO2-HF: Total energy	-109024.979692
FMO2-MP2: Total energy	-109343.210396

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:LEU)

Summations of interaction energy for fragment #1(A:2:LEU)

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.
-182.369	-168.385	23.719	-14.073	-23.629	-0.146

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.797 / q_NPA : 0.885

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	GLU	-1	-0.768	-0.864	3.423	-35.224	-33.653	0.029	-0.745	-0.854	-0.001
5	A	6	VAL	0	0.003	0.005	2.433	1.374	2.448	1.323	-0.368	-2.030	-0.003
6	A	7	LEU	0	0.003	0.003	2.409	1.924	3.164	1.195	-0.445	-1.990	-0.001
7	A	8	GLU	-1	-0.953	-0.983	5.117	-20.664	-20.582	-0.001	-0.005	-0.076	0.000
9	A	10	LEU	0	0.013	0.002	2.514	1.956	1.846	1.551	-0.184	-1.256	0.000
34	A	35	LEU	0	-0.039	-0.023	2.489	-2.048	-1.488	0.505	-0.148	-0.917	0.000
38	A	39	LEU	0	0.010	0.016	4.040	-2.371	-2.226	-0.001	-0.022	-0.123	0.000
46	A	47	ALA	0	0.000	0.004	2.809	-4.687	-4.135	0.159	-0.171	-0.540	0.001
47	A	48	ILE	0	-0.037	-0.019	2.852	-4.642	-3.316	0.443	-0.684	-1.084	-0.008
49	A	50	GLU	-1	-0.770	-0.877	1.917	-137.510	-131.534	13.616	-10.213	-9.379	-0.131
50	A	51	LEU	0	-0.036	-0.017	2.254	-2.008	-0.501	3.722	-1.297	-3.932	-0.005
51	A	52	ARG	1	0.843	0.914	3.211	27.912	27.534	0.089	0.521	-0.232	0.001
53	A	54	GLU	-1	-0.880	-0.946	2.445	-34.624	-34.238	1.090	-0.307	-1.169	0.001
54	A	55	VAL	0	-0.006	-0.013	4.773	3.131	3.184	-0.001	-0.005	-0.047	0.000
4	A	5	ARG	1	0.946	0.956	6.122	25.060	25.060	0.000	0.000	0.000	0.000
8	A	9	ILE	0	0.013	0.017	7.081	2.135	2.135	0.000	0.000	0.000	0.000
10	A	11	ARG	1	0.796	0.878	6.665	31.891	31.891	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.906	-0.954	9.426	-16.724	-16.724	0.000	0.000	0.000	0.000
12	A	13	MET	0	-0.049	-0.023	8.931	0.877	0.877	0.000	0.000	0.000	0.000
13	A	14	LYS	1	0.933	0.963	5.974	32.290	32.290	0.000	0.000	0.000	0.000
14	A	15	ARG	1	0.916	0.988	11.814	20.351	20.351	0.000	0.000	0.000	0.000
15	A	16	GLU	-1	-0.758	-0.855	14.696	-13.161	-13.161	0.000	0.000	0.000	0.000
16	A	17	ARG	1	0.747	0.857	15.743	15.312	15.312	0.000	0.000	0.000	0.000
17	A	18	ILE	0	0.035	0.029	20.138	0.326	0.326	0.000	0.000	0.000	0.000
18	A	19	LYS	1	0.829	0.902	18.471	14.243	14.243	0.000	0.000	0.000	0.000
19	A	20	GLY	0	0.099	0.048	18.918	-0.515	-0.515	0.000	0.000	0.000	0.000
20	A	21	ALA	0	0.039	-0.009	17.747	-0.400	-0.400	0.000	0.000	0.000	0.000
21	A	22	SER	0	-0.019	0.006	17.304	-0.397	-0.397	0.000	0.000	0.000	0.000
22	A	23	TRP	0	0.053	0.012	14.554	-0.407	-0.407	0.000	0.000	0.000	0.000
23	A	24	LEU	0	0.046	0.020	13.077	-0.798	-0.798	0.000	0.000	0.000	0.000
24	A	25	ALA	0	0.016	0.012	12.553	-1.212	-1.212	0.000	0.000	0.000	0.000
25	A	26	LYS	1	0.911	0.947	13.203	14.408	14.408	0.000	0.000	0.000	0.000
26	A	27	LYS	1	0.822	0.909	10.947	17.921	17.921	0.000	0.000	0.000	0.000
27	A	28	GLY	0	0.073	0.027	8.661	-1.660	-1.660	0.000	0.000	0.000	0.000
28	A	29	ALA	0	-0.005	-0.007	8.872	-1.606	-1.606	0.000	0.000	0.000	0.000
29	A	30	GLU	-1	-0.826	-0.912	10.851	-18.127	-18.127	0.000	0.000	0.000	0.000
30	A	31	ALA	0	-0.002	0.019	5.264	-1.010	-1.010	0.000	0.000	0.000	0.000
31	A	32	PHE	0	0.043	-0.006	6.277	-2.744	-2.744	0.000	0.000	0.000	0.000
32	A	33	LEU	0	-0.047	-0.018	7.601	-0.119	-0.119	0.000	0.000	0.000	0.000
33	A	34	THR	0	0.034	-0.001	7.152	0.283	0.283	0.000	0.000	0.000	0.000
35	A	36	ALA	0	-0.021	-0.016	5.917	-0.114	-0.114	0.000	0.000	0.000	0.000
36	A	37	GLU	-1	-0.914	-0.945	9.360	-18.168	-18.168	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.879	-0.932	7.411	-25.534	-25.534	0.000	0.000	0.000	0.000
39	A	40	ASP	-1	-0.881	-0.927	8.340	-24.169	-24.169	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.873	-0.954	10.199	-20.018	-20.018	0.000	0.000	0.000	0.000
41	A	42	SER	0	-0.046	-0.023	12.612	0.955	0.955	0.000	0.000	0.000	0.000
42	A	43	LEU	0	0.002	-0.002	6.990	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	44	LEU	0	-0.031	-0.003	6.866	-4.235	-4.235	0.000	0.000	0.000	0.000
44	A	45	GLU	-1	-0.872	-0.945	7.031	-22.860	-22.860	0.000	0.000	0.000	0.000
45	A	46	ASP	-1	-0.849	-0.941	7.321	-30.449	-30.449	0.000	0.000	0.000	0.000
48	A	49	MET	0	-0.044	-0.015	5.513	2.211	2.211	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.934	-0.954	6.055	-27.999	-27.999	0.000	0.000	0.000	0.000
55	A	56	VAL	0	-0.007	-0.006	6.906	2.459	2.459	0.000	0.000	0.000	0.000
56	A	57	LYS	1	0.868	0.924	7.012	33.361	33.361	0.000	0.000	0.000	0.000
57	A	58	VAL	0	-0.077	-0.018	7.927	0.705	0.705	0.000	0.000	0.000	0.000
58	A	59	ASN	0	0.029	-0.025	10.393	1.319	1.319	0.000	0.000	0.000	0.000
59	A	60	PRO	0	0.015	0.020	13.406	0.265	0.265	0.000	0.000	0.000	0.000
60	A	61	SER	0	-0.001	-0.012	14.939	0.707	0.707	0.000	0.000	0.000	0.000
61	A	62	MET	0	-0.063	-0.001	15.022	0.602	0.602	0.000	0.000	0.000	0.000
62	A	63	ALA	0	-0.004	0.002	15.660	-0.826	-0.826	0.000	0.000	0.000	0.000
63	A	64	SER	0	0.002	0.005	16.666	-0.455	-0.455	0.000	0.000	0.000	0.000
64	A	65	LEU	0	0.006	0.007	10.757	-0.316	-0.316	0.000	0.000	0.000	0.000
65	A	66	TYR	0	0.030	0.013	11.968	-0.772	-0.772	0.000	0.000	0.000	0.000
66	A	67	ASN	0	-0.033	-0.035	13.896	-0.307	-0.307	0.000	0.000	0.000	0.000
67	A	68	LEU	0	-0.019	0.012	10.777	0.001	0.001	0.000	0.000	0.000	0.000
68	A	69	ALA	0	0.010	0.004	9.892	-0.397	-0.397	0.000	0.000	0.000	0.000
69	A	70	ARG	1	0.847	0.916	11.124	14.340	14.340	0.000	0.000	0.000	0.000
70	A	71	PHE	0	-0.040	-0.001	14.057	0.402	0.402	0.000	0.000	0.000	0.000
71	A	72	ILE	0	0.010	0.007	9.309	0.806	0.806	0.000	0.000	0.000	0.000
72	A	73	PRO	0	-0.030	-0.004	12.082	-0.238	-0.238	0.000	0.000	0.000	0.000
73	A	74	VAL	0	0.031	0.007	9.828	-1.305	-1.305	0.000	0.000	0.000	0.000
74	A	75	THR	0	-0.043	-0.023	11.030	2.066	2.066	0.000	0.000	0.000	0.000
75	A	76	ASN	0	0.066	0.028	11.318	-0.997	-0.997	0.000	0.000	0.000	0.000
76	A	77	ARG	1	0.812	0.899	13.146	15.034	15.034	0.000	0.000	0.000	0.000
77	A	78	ARG	1	0.926	0.936	11.498	21.372	21.372	0.000	0.000	0.000	0.000
78	A	79	ASP	-1	-0.809	-0.875	13.095	-15.680	-15.680	0.000	0.000	0.000	0.000
79	A	80	ILE	0	0.004	-0.005	15.065	0.339	0.339	0.000	0.000	0.000	0.000
80	A	81	LEU	0	0.028	0.026	7.917	0.473	0.473	0.000	0.000	0.000	0.000
81	A	82	LYS	1	0.863	0.910	12.304	18.530	18.530	0.000	0.000	0.000	0.000
82	A	83	SER	0	-0.032	-0.005	13.875	0.639	0.639	0.000	0.000	0.000	0.000
83	A	84	ARG	1	0.855	0.929	14.532	16.000	16.000	0.000	0.000	0.000	0.000
84	A	85	ALA	0	0.041	0.021	11.939	0.395	0.395	0.000	0.000	0.000	0.000
85	A	86	LEU	0	0.003	-0.013	13.993	0.636	0.636	0.000	0.000	0.000	0.000
86	A	87	GLU	-1	-0.876	-0.933	17.219	-12.514	-12.514	0.000	0.000	0.000	0.000
87	A	88	PHE	0	0.011	0.000	15.879	0.518	0.518	0.000	0.000	0.000	0.000
88	A	89	LEU	0	0.026	0.008	15.412	0.454	0.454	0.000	0.000	0.000	0.000
89	A	90	ARG	1	0.943	0.985	18.528	13.228	13.228	0.000	0.000	0.000	0.000
90	A	91	ARG	1	0.895	0.936	21.063	12.476	12.476	0.000	0.000	0.000	0.000
91	A	92	MET	0	-0.029	-0.007	17.158	0.089	0.089	0.000	0.000	0.000	0.000
92	A	93	GLU	-1	-0.939	-0.972	21.436	-12.117	-12.117	0.000	0.000	0.000	0.000
93	A	94	GLU	-1	-1.017	-1.012	23.896	-10.237	-10.237	0.000	0.000	0.000	0.000
94	A	95	ALA	0	0.029	0.011	24.640	0.356	0.356	0.000	0.000	0.000	0.000
95	A	96	LYS	1	0.902	0.945	22.295	12.048	12.048	0.000	0.000	0.000	0.000
96	A	97	ARG	1	0.920	0.968	26.446	10.479	10.479	0.000	0.000	0.000	0.000
97	A	98	GLU	-1	-0.854	-0.924	29.810	-8.163	-8.163	0.000	0.000	0.000	0.000
98	A	99	LEU	0	-0.012	0.004	27.878	0.220	0.220	0.000	0.000	0.000	0.000
99	A	100	ALA	0	-0.028	-0.019	30.680	0.233	0.233	0.000	0.000	0.000	0.000
100	A	101	SER	0	-0.030	0.001	32.313	0.372	0.372	0.000	0.000	0.000	0.000
101	A	102	ILE	0	0.024	0.018	33.458	0.287	0.287	0.000	0.000	0.000	0.000
102	A	103	GLY	0	0.015	-0.002	34.547	0.195	0.195	0.000	0.000	0.000	0.000
103	A	104	ALA	0	-0.001	-0.002	35.722	0.170	0.170	0.000	0.000	0.000	0.000
104	A	105	GLN	0	-0.072	-0.037	37.887	0.256	0.256	0.000	0.000	0.000	0.000
105	A	106	LEU	0	-0.045	-0.019	37.300	0.131	0.131	0.000	0.000	0.000	0.000
106	A	107	ILE	0	-0.011	0.015	37.167	0.063	0.063	0.000	0.000	0.000	0.000
107	A	108	ASP	-1	-0.875	-0.936	41.261	-6.442	-6.442	0.000	0.000	0.000	0.000
108	A	109	ASP	-1	-0.914	-0.973	44.814	-6.263	-6.263	0.000	0.000	0.000	0.000
109	A	110	GLY	0	-0.004	-0.008	46.954	0.115	0.115	0.000	0.000	0.000	0.000
110	A	111	ASP	-1	-0.798	-0.857	42.749	-6.862	-6.862	0.000	0.000	0.000	0.000
111	A	112	VAL	0	-0.034	-0.017	43.199	-0.031	-0.031	0.000	0.000	0.000	0.000
112	A	113	ILE	0	0.026	0.016	37.020	-0.051	-0.051	0.000	0.000	0.000	0.000
113	A	114	ILE	0	-0.015	-0.003	37.567	-0.087	-0.087	0.000	0.000	0.000	0.000
114	A	115	THR	0	-0.023	-0.042	32.631	-0.238	-0.238	0.000	0.000	0.000	0.000
115	A	116	HIS	1	0.800	0.864	29.566	9.474	9.474	0.000	0.000	0.000	0.000
116	A	117	SER	0	-0.049	-0.047	26.138	-0.338	-0.338	0.000	0.000	0.000	0.000
117	A	118	PHE	0	-0.023	-0.005	23.138	0.160	0.160	0.000	0.000	0.000	0.000
118	A	119	SER	0	0.017	-0.002	25.001	-0.513	-0.513	0.000	0.000	0.000	0.000
119	A	120	SER	0	-0.005	0.004	23.738	0.174	0.174	0.000	0.000	0.000	0.000
120	A	121	THR	0	0.002	-0.028	25.163	0.130	0.130	0.000	0.000	0.000	0.000
121	A	122	VAL	0	0.032	0.015	27.217	0.236	0.236	0.000	0.000	0.000	0.000
122	A	123	LEU	0	-0.015	0.005	28.207	0.251	0.251	0.000	0.000	0.000	0.000
123	A	124	GLU	-1	-0.837	-0.924	28.288	-9.267	-9.267	0.000	0.000	0.000	0.000
124	A	125	ILE	0	-0.029	0.007	31.035	0.233	0.233	0.000	0.000	0.000	0.000
125	A	126	ILE	0	0.009	0.009	33.459	0.253	0.253	0.000	0.000	0.000	0.000
126	A	127	ARG	1	0.770	0.868	29.473	9.431	9.431	0.000	0.000	0.000	0.000
127	A	128	THR	0	0.051	0.015	33.863	0.229	0.229	0.000	0.000	0.000	0.000
128	A	129	ALA	0	0.005	-0.003	36.468	0.216	0.216	0.000	0.000	0.000	0.000
129	A	130	LYS	1	0.893	0.964	38.787	7.505	7.505	0.000	0.000	0.000	0.000
130	A	131	GLU	-1	-0.988	-0.998	35.942	-7.859	-7.859	0.000	0.000	0.000	0.000
131	A	132	ARG	1	0.781	0.868	37.687	7.816	7.816	0.000	0.000	0.000	0.000
132	A	133	LYS	1	0.852	0.924	42.534	6.892	6.892	0.000	0.000	0.000	0.000
133	A	134	LYS	1	0.846	0.951	42.131	7.081	7.081	0.000	0.000	0.000	0.000
134	A	135	ARG	1	0.849	0.919	43.576	5.944	5.944	0.000	0.000	0.000	0.000
135	A	136	PHE	0	0.018	0.004	38.849	-0.013	-0.013	0.000	0.000	0.000	0.000
136	A	137	LYS	1	0.870	0.948	42.640	6.657	6.657	0.000	0.000	0.000	0.000
137	A	138	VAL	0	-0.025	-0.015	35.989	-0.092	-0.092	0.000	0.000	0.000	0.000
138	A	139	ILE	0	0.014	0.007	38.878	0.086	0.086	0.000	0.000	0.000	0.000
139	A	140	LEU	0	-0.002	-0.004	33.067	-0.173	-0.173	0.000	0.000	0.000	0.000
140	A	141	THR	0	0.011	0.022	32.223	0.093	0.093	0.000	0.000	0.000	0.000
141	A	142	GLU	-1	-0.871	-0.950	32.611	-8.678	-8.678	0.000	0.000	0.000	0.000
142	A	143	SER	0	-0.071	-0.038	28.716	-0.275	-0.275	0.000	0.000	0.000	0.000
143	A	144	SER	0	-0.017	0.002	28.248	-0.295	-0.295	0.000	0.000	0.000	0.000
144	A	145	PRO	0	-0.062	-0.033	24.845	-0.095	-0.095	0.000	0.000	0.000	0.000
145	A	146	ASP	-1	-0.820	-0.931	22.399	-12.420	-12.420	0.000	0.000	0.000	0.000
146	A	147	TYR	0	-0.037	-0.007	25.394	-0.064	-0.064	0.000	0.000	0.000	0.000
147	A	148	GLU	-1	-0.721	-0.829	24.766	-10.695	-10.695	0.000	0.000	0.000	0.000
148	A	149	GLY	0	0.026	0.020	26.775	0.059	0.059	0.000	0.000	0.000	0.000
149	A	150	LEU	0	0.005	-0.013	30.260	0.248	0.248	0.000	0.000	0.000	0.000
150	A	151	HIS	0	-0.082	-0.033	26.253	0.115	0.115	0.000	0.000	0.000	0.000
151	A	152	LEU	0	0.015	0.000	28.992	0.096	0.096	0.000	0.000	0.000	0.000
152	A	153	ALA	0	0.028	0.019	30.533	0.181	0.181	0.000	0.000	0.000	0.000
153	A	154	ARG	1	0.979	0.997	29.881	9.403	9.403	0.000	0.000	0.000	0.000
154	A	155	GLU	-1	-0.854	-0.914	28.592	-9.696	-9.696	0.000	0.000	0.000	0.000
155	A	156	LEU	0	0.007	0.013	32.008	0.151	0.151	0.000	0.000	0.000	0.000
156	A	157	GLU	-1	-0.932	-0.970	35.284	-7.684	-7.684	0.000	0.000	0.000	0.000
157	A	158	PHE	0	-0.040	-0.016	33.373	0.178	0.178	0.000	0.000	0.000	0.000
158	A	159	SER	0	-0.034	-0.025	34.409	0.034	0.034	0.000	0.000	0.000	0.000
159	A	160	GLY	0	-0.033	-0.011	36.871	0.169	0.169	0.000	0.000	0.000	0.000
160	A	161	ILE	0	-0.048	-0.033	36.597	0.149	0.149	0.000	0.000	0.000	0.000
161	A	162	GLU	-1	-0.897	-0.942	40.271	-6.568	-6.568	0.000	0.000	0.000	0.000
162	A	163	PHE	0	-0.030	-0.022	37.839	-0.116	-0.116	0.000	0.000	0.000	0.000
163	A	164	GLU	-1	-0.835	-0.903	39.892	-6.677	-6.677	0.000	0.000	0.000	0.000
164	A	165	VAL	0	-0.024	-0.017	35.677	-0.190	-0.190	0.000	0.000	0.000	0.000
165	A	166	ILE	0	-0.013	0.009	37.530	0.152	0.152	0.000	0.000	0.000	0.000
166	A	167	THR	0	0.031	-0.011	36.433	-0.245	-0.245	0.000	0.000	0.000	0.000
167	A	168	ASP	-1	-0.760	-0.901	32.086	-9.050	-9.050	0.000	0.000	0.000	0.000
168	A	169	ALA	0	-0.022	-0.014	35.281	0.051	0.051	0.000	0.000	0.000	0.000
169	A	170	GLN	0	0.031	0.035	38.309	0.034	0.034	0.000	0.000	0.000	0.000
170	A	171	MET	0	0.013	0.021	33.814	0.085	0.085	0.000	0.000	0.000	0.000
171	A	172	GLY	0	0.003	0.003	39.064	0.081	0.081	0.000	0.000	0.000	0.000
172	A	173	LEU	0	-0.050	-0.021	41.945	0.138	0.138	0.000	0.000	0.000	0.000
173	A	174	PHE	0	0.050	0.011	41.330	0.107	0.107	0.000	0.000	0.000	0.000
174	A	175	CYS	0	-0.030	-0.008	39.243	0.131	0.131	0.000	0.000	0.000	0.000
175	A	176	ARG	1	0.854	0.916	42.275	6.291	6.291	0.000	0.000	0.000	0.000
176	A	177	GLU	-1	-0.908	-0.934	45.135	-6.094	-6.094	0.000	0.000	0.000	0.000
177	A	178	ALA	0	-0.049	-0.017	42.007	-0.008	-0.008	0.000	0.000	0.000	0.000
178	A	179	SER	0	-0.012	-0.030	44.089	0.081	0.081	0.000	0.000	0.000	0.000
179	A	180	ILE	0	-0.014	-0.009	39.040	-0.035	-0.035	0.000	0.000	0.000	0.000
180	A	181	ALA	0	0.021	0.014	37.081	-0.052	-0.052	0.000	0.000	0.000	0.000
181	A	182	ILE	0	0.002	0.009	32.870	-0.078	-0.078	0.000	0.000	0.000	0.000
182	A	183	VAL	0	-0.005	0.020	30.043	-0.109	-0.109	0.000	0.000	0.000	0.000
183	A	184	GLY	0	0.011	-0.001	26.748	0.004	0.004	0.000	0.000	0.000	0.000
184	A	185	ALA	0	0.022	0.005	25.039	0.206	0.206	0.000	0.000	0.000	0.000
185	A	186	ASP	-1	-0.899	-0.964	19.899	-13.008	-13.008	0.000	0.000	0.000	0.000
186	A	187	MET	0	-0.054	-0.038	18.893	-0.530	-0.530	0.000	0.000	0.000	0.000
187	A	188	ILE	0	0.006	0.037	22.072	0.407	0.407	0.000	0.000	0.000	0.000
188	A	189	THR	0	-0.010	-0.043	24.040	-0.338	-0.338	0.000	0.000	0.000	0.000
189	A	190	LYS	1	0.961	0.993	25.358	10.350	10.350	0.000	0.000	0.000	0.000
190	A	191	ASP	-1	-0.893	-0.914	26.966	-9.645	-9.645	0.000	0.000	0.000	0.000
191	A	192	GLY	0	0.083	0.034	29.076	0.308	0.308	0.000	0.000	0.000	0.000
192	A	193	TYR	0	-0.046	-0.018	28.426	0.272	0.272	0.000	0.000	0.000	0.000
193	A	194	VAL	0	0.019	0.011	27.189	-0.345	-0.345	0.000	0.000	0.000	0.000
194	A	195	VAL	0	0.008	0.014	21.929	0.154	0.154	0.000	0.000	0.000	0.000
195	A	196	ASN	0	0.015	-0.010	24.300	-0.418	-0.418	0.000	0.000	0.000	0.000
196	A	197	LYS	1	0.855	0.927	24.217	10.916	10.916	0.000	0.000	0.000	0.000
197	A	198	ALA	0	0.023	0.010	25.446	0.426	0.426	0.000	0.000	0.000	0.000
198	A	199	GLY	0	-0.009	0.007	27.569	0.151	0.151	0.000	0.000	0.000	0.000
199	A	200	THR	0	0.010	0.000	28.610	0.299	0.299	0.000	0.000	0.000	0.000
200	A	201	TYR	0	0.000	-0.001	31.071	0.292	0.292	0.000	0.000	0.000	0.000
201	A	202	LEU	0	-0.022	-0.011	33.030	0.238	0.238	0.000	0.000	0.000	0.000
202	A	203	LEU	0	0.041	0.019	34.386	0.227	0.227	0.000	0.000	0.000	0.000
203	A	204	ALA	0	-0.009	-0.002	34.590	0.215	0.215	0.000	0.000	0.000	0.000
204	A	205	LEU	0	-0.032	-0.018	36.575	0.212	0.212	0.000	0.000	0.000	0.000
205	A	206	ALA	0	0.015	0.009	39.066	0.204	0.204	0.000	0.000	0.000	0.000
206	A	208	HIS	0	-0.017	0.010	40.584	0.040	0.040	0.000	0.000	0.000	0.000
207	A	209	GLU	-1	-0.946	-0.986	42.258	-6.494	-6.494	0.000	0.000	0.000	0.000
208	A	210	ASN	0	-0.114	-0.058	44.490	0.279	0.279	0.000	0.000	0.000	0.000
209	A	211	ALA	0	-0.036	-0.010	45.504	0.072	0.072	0.000	0.000	0.000	0.000
210	A	212	ILE	0	0.025	0.022	41.535	0.036	0.036	0.000	0.000	0.000	0.000
211	A	213	PRO	0	-0.059	-0.027	41.451	-0.162	-0.162	0.000	0.000	0.000	0.000
212	A	214	PHE	0	0.066	0.023	32.999	-0.126	-0.126	0.000	0.000	0.000	0.000
213	A	215	TYR	0	0.023	-0.002	35.231	0.047	0.047	0.000	0.000	0.000	0.000
214	A	216	VAL	0	-0.006	-0.001	29.059	-0.122	-0.122	0.000	0.000	0.000	0.000
215	A	217	ALA	0	-0.007	0.005	29.350	0.050	0.050	0.000	0.000	0.000	0.000
216	A	218	ALA	0	-0.044	-0.035	25.565	-0.388	-0.388	0.000	0.000	0.000	0.000
217	A	219	GLU	-1	-0.685	-0.828	23.653	-11.131	-11.131	0.000	0.000	0.000	0.000
218	A	220	THR	0	-0.004	-0.039	24.328	-0.435	-0.435	0.000	0.000	0.000	0.000
219	A	221	TYR	0	-0.070	-0.030	19.051	-0.571	-0.571	0.000	0.000	0.000	0.000
220	A	222	LYS	1	0.822	0.907	19.498	10.983	10.983	0.000	0.000	0.000	0.000
221	A	223	PHE	0	0.063	0.041	21.496	-0.035	-0.035	0.000	0.000	0.000	0.000
222	A	224	HIS	0	0.046	0.026	17.725	-0.081	-0.081	0.000	0.000	0.000	0.000
223	A	225	PRO	0	-0.033	-0.019	20.303	0.403	0.403	0.000	0.000	0.000	0.000
224	A	226	THR	0	-0.053	-0.041	20.744	0.339	0.339	0.000	0.000	0.000	0.000
225	A	227	LEU	0	-0.003	0.011	19.394	0.378	0.378	0.000	0.000	0.000	0.000
226	A	228	LYS	1	0.976	0.982	22.796	10.095	10.095	0.000	0.000	0.000	0.000
227	A	229	SER	0	-0.008	-0.041	25.172	-0.279	-0.279	0.000	0.000	0.000	0.000
228	A	230	GLY	0	-0.030	-0.012	26.696	-0.115	-0.115	0.000	0.000	0.000	0.000
229	A	231	ASP	-1	-0.917	-0.951	22.939	-11.351	-11.351	0.000	0.000	0.000	0.000
230	A	232	VAL	0	-0.034	-0.023	21.629	-0.678	-0.678	0.000	0.000	0.000	0.000
231	A	233	MET	0	-0.005	0.002	15.983	-0.105	-0.105	0.000	0.000	0.000	0.000
232	A	234	LEU	0	-0.014	0.014	19.123	-0.378	-0.378	0.000	0.000	0.000	0.000
233	A	235	MET	0	-0.017	0.016	15.565	-0.360	-0.360	0.000	0.000	0.000	0.000
234	A	236	GLU	-1	-0.791	-0.887	19.026	-11.230	-11.230	0.000	0.000	0.000	0.000
235	A	237	ARG	1	0.849	0.930	16.676	13.584	13.584	0.000	0.000	0.000	0.000
236	A	238	ASP	-1	-0.900	-0.948	19.382	-12.111	-12.111	0.000	0.000	0.000	0.000
237	A	239	LEU	0	-0.007	0.000	21.384	-0.051	-0.051	0.000	0.000	0.000	0.000
238	A	240	ILE	0	0.000	0.003	24.522	0.412	0.412	0.000	0.000	0.000	0.000
239	A	241	ARG	1	0.975	0.981	27.284	9.251	9.251	0.000	0.000	0.000	0.000
240	A	242	GLY	0	0.024	0.014	30.347	0.180	0.180	0.000	0.000	0.000	0.000
241	A	243	ASN	0	-0.038	-0.027	31.316	-0.019	-0.019	0.000	0.000	0.000	0.000
242	A	244	VAL	0	0.018	0.025	32.064	-0.048	-0.048	0.000	0.000	0.000	0.000
243	A	245	ARG	1	0.974	0.983	26.758	10.410	10.410	0.000	0.000	0.000	0.000
244	A	246	ILE	0	-0.030	-0.022	27.701	0.354	0.354	0.000	0.000	0.000	0.000
245	A	247	ARG	1	0.839	0.911	25.272	10.792	10.792	0.000	0.000	0.000	0.000
246	A	248	ASN	0	0.006	-0.016	22.750	0.589	0.589	0.000	0.000	0.000	0.000
247	A	249	VAL	0	0.019	0.005	22.992	-0.547	-0.547	0.000	0.000	0.000	0.000
248	A	250	LEU	0	0.001	0.003	19.386	0.356	0.356	0.000	0.000	0.000	0.000
249	A	251	PHE	0	-0.015	0.001	19.027	0.061	0.061	0.000	0.000	0.000	0.000
250	A	252	ASP	-1	-0.785	-0.899	23.966	-9.649	-9.649	0.000	0.000	0.000	0.000
251	A	253	VAL	0	0.030	0.006	25.693	-0.268	-0.268	0.000	0.000	0.000	0.000
252	A	254	THR	0	0.027	0.008	28.002	0.402	0.402	0.000	0.000	0.000	0.000
253	A	255	PRO	0	-0.057	-0.036	30.963	-0.080	-0.080	0.000	0.000	0.000	0.000
254	A	256	TRP	0	0.075	0.036	33.050	0.272	0.272	0.000	0.000	0.000	0.000
255	A	257	LYS	1	0.903	0.969	34.312	7.604	7.604	0.000	0.000	0.000	0.000
256	A	258	TYR	0	-0.001	-0.007	35.938	0.137	0.137	0.000	0.000	0.000	0.000
257	A	259	VAL	0	-0.049	-0.012	33.045	0.023	0.023	0.000	0.000	0.000	0.000
258	A	260	ARG	1	0.886	0.955	36.473	7.286	7.286	0.000	0.000	0.000	0.000
259	A	261	GLY	0	0.032	0.009	35.890	0.114	0.114	0.000	0.000	0.000	0.000
260	A	262	ILE	0	-0.051	-0.024	29.174	-0.082	-0.082	0.000	0.000	0.000	0.000
261	A	263	ILE	0	0.008	0.001	32.113	0.122	0.122	0.000	0.000	0.000	0.000
262	A	264	THR	0	0.010	-0.012	29.342	-0.357	-0.357	0.000	0.000	0.000	0.000
263	A	265	GLU	-1	-0.780	-0.875	26.379	-10.352	-10.352	0.000	0.000	0.000	0.000
264	A	266	LEU	0	-0.044	-0.019	29.516	0.127	0.127	0.000	0.000	0.000	0.000
265	A	267	GLY	0	0.027	0.026	32.624	0.265	0.265	0.000	0.000	0.000	0.000
266	A	268	ILE	0	-0.049	-0.023	33.711	-0.243	-0.243	0.000	0.000	0.000	0.000
267	A	269	VAL	0	0.017	0.024	31.797	0.169	0.169	0.000	0.000	0.000	0.000
268	A	270	ILE	0	0.018	-0.008	34.800	-0.035	-0.035	0.000	0.000	0.000	0.000
269	A	271	PRO	0	-0.004	0.039	32.313	-0.010	-0.010	0.000	0.000	0.000	0.000
270	A	272	PRO	0	-0.030	-0.050	33.298	0.210	0.210	0.000	0.000	0.000	0.000
271	A	273	ARG	1	0.875	0.925	34.232	7.421	7.421	0.000	0.000	0.000	0.000
272	A	274	ASP	-1	-0.853	-0.907	35.009	-7.821	-7.821	0.000	0.000	0.000	0.000
273	A	275	ILE	-1	-0.942	-0.972	28.980	-9.724	-9.724	0.000	0.000	0.000	0.000

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