FMO DATABASE

FMODB ID: MLVQZ

Calculation Name: 1VHV-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1VHV

Chain ID: A

ChEMBL ID:

UniProt ID: O29866

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	251
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3161461.496824
FMO2-HF: Nuclear repulsion	3063199.443707
FMO2-HF: Total energy	-98262.053117
FMO2-MP2: Total energy	-98548.524704

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:0:SER)

Summations of interaction energy for fragment #1(A:0: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.
-169.971	-162.263	22.529	-15.365	-14.875	-0.178

Interaction energy analysis for fragmet #1(A:0:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.703 / q_NPA : 0.847

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	2	LEU	0	0.057	0.041	3.885	0.145	2.435	-0.026	-1.223	-1.041	-0.004
28	A	27	ASP	-1	-0.868	-0.936	4.801	-38.271	-38.195	-0.001	-0.001	-0.074	0.000
73	A	72	ALA	0	0.070	0.039	3.828	-5.918	-5.182	0.001	-0.352	-0.386	-0.001
74	A	73	LYS	1	0.842	0.907	1.816	-13.042	-12.876	11.161	-6.619	-4.709	-0.090
75	A	74	SER	0	-0.062	-0.031	1.983	-27.642	-26.796	7.321	-4.135	-4.032	-0.052
76	A	75	LYS	1	0.890	0.949	2.675	45.518	46.567	1.144	-0.685	-1.508	-0.005
77	A	76	SER	0	-0.009	0.000	2.341	-15.881	-14.242	2.894	-2.118	-2.415	-0.025
78	A	77	VAL	0	0.014	0.003	4.238	4.746	4.930	0.000	-0.036	-0.149	0.000
104	A	103	VAL	0	-0.067	-0.031	2.993	-10.024	-9.476	0.036	-0.169	-0.415	-0.001
105	A	104	LYS	1	0.957	0.983	3.919	42.768	42.942	-0.001	-0.027	-0.146	0.000
4	A	3	THR	0	-0.025	-0.028	6.765	3.193	3.193	0.000	0.000	0.000	0.000
5	A	4	PHE	0	0.043	0.020	10.102	0.713	0.713	0.000	0.000	0.000	0.000
6	A	5	VAL	0	-0.021	-0.025	13.375	0.289	0.289	0.000	0.000	0.000	0.000
7	A	6	GLY	0	0.019	0.010	16.082	0.338	0.338	0.000	0.000	0.000	0.000
8	A	7	LEU	0	-0.022	-0.025	19.842	-0.089	-0.089	0.000	0.000	0.000	0.000
9	A	8	GLY	0	0.003	0.008	21.715	0.461	0.461	0.000	0.000	0.000	0.000
10	A	9	LEU	0	-0.040	-0.035	25.072	-0.112	-0.112	0.000	0.000	0.000	0.000
11	A	10	TRP	0	0.025	0.028	28.346	0.207	0.207	0.000	0.000	0.000	0.000
12	A	11	ASP	-1	-0.812	-0.923	28.077	-10.543	-10.543	0.000	0.000	0.000	0.000
13	A	12	VAL	0	0.031	0.004	24.146	-0.312	-0.312	0.000	0.000	0.000	0.000
14	A	13	LYS	1	0.860	0.932	23.970	10.241	10.241	0.000	0.000	0.000	0.000
15	A	14	ASP	-1	-0.824	-0.883	26.109	-11.007	-11.007	0.000	0.000	0.000	0.000
16	A	15	ILE	0	-0.066	-0.010	17.915	-0.439	-0.439	0.000	0.000	0.000	0.000
17	A	16	SER	0	0.018	0.004	19.684	0.159	0.159	0.000	0.000	0.000	0.000
18	A	17	VAL	0	0.046	0.008	19.946	-0.555	-0.555	0.000	0.000	0.000	0.000
19	A	18	LYS	1	0.969	0.980	15.928	15.747	15.747	0.000	0.000	0.000	0.000
20	A	19	GLY	0	0.031	0.016	15.565	-1.296	-1.296	0.000	0.000	0.000	0.000
21	A	20	LEU	0	0.025	0.020	15.680	-0.878	-0.878	0.000	0.000	0.000	0.000
22	A	21	GLU	-1	-0.954	-0.979	15.251	-16.139	-16.139	0.000	0.000	0.000	0.000
23	A	22	ALA	0	0.002	-0.006	11.597	-0.967	-0.967	0.000	0.000	0.000	0.000
24	A	23	VAL	0	0.010	0.011	11.182	-1.851	-1.851	0.000	0.000	0.000	0.000
25	A	24	ARG	1	0.933	0.969	13.040	14.452	14.452	0.000	0.000	0.000	0.000
26	A	25	GLU	-1	-0.964	-0.987	9.563	-22.056	-22.056	0.000	0.000	0.000	0.000
27	A	26	ALA	0	-0.066	-0.011	7.573	-2.149	-2.149	0.000	0.000	0.000	0.000
29	A	28	GLU	-1	-0.844	-0.910	8.156	-28.213	-28.213	0.000	0.000	0.000	0.000
30	A	29	VAL	0	0.010	-0.002	9.733	-1.803	-1.803	0.000	0.000	0.000	0.000
31	A	30	TYR	0	-0.024	-0.024	9.874	1.240	1.240	0.000	0.000	0.000	0.000
32	A	31	VAL	0	0.027	0.015	14.392	-0.277	-0.277	0.000	0.000	0.000	0.000
33	A	32	GLU	-1	-0.710	-0.812	17.716	-14.916	-14.916	0.000	0.000	0.000	0.000
34	A	33	TYR	0	-0.025	-0.036	20.311	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	34	TYR	0	-0.042	-0.029	22.333	0.762	0.762	0.000	0.000	0.000	0.000
36	A	35	THR	0	-0.077	-0.081	21.796	0.643	0.643	0.000	0.000	0.000	0.000
37	A	36	SER	0	-0.018	-0.020	24.712	0.621	0.621	0.000	0.000	0.000	0.000
38	A	37	LYS	1	0.961	0.983	25.743	9.797	9.797	0.000	0.000	0.000	0.000
39	A	38	LEU	0	-0.039	-0.002	24.815	0.235	0.235	0.000	0.000	0.000	0.000
40	A	39	LEU	0	-0.050	-0.016	28.098	0.209	0.209	0.000	0.000	0.000	0.000
41	A	40	SER	0	0.001	0.007	26.233	0.105	0.105	0.000	0.000	0.000	0.000
42	A	41	SER	0	-0.039	-0.043	27.151	-0.334	-0.334	0.000	0.000	0.000	0.000
43	A	42	ILE	0	0.046	0.019	20.357	-0.339	-0.339	0.000	0.000	0.000	0.000
44	A	43	GLU	-1	-0.861	-0.913	23.264	-11.868	-11.868	0.000	0.000	0.000	0.000
45	A	44	GLU	-1	-0.807	-0.900	25.018	-10.628	-10.628	0.000	0.000	0.000	0.000
46	A	45	MET	0	-0.039	-0.021	19.872	-0.188	-0.188	0.000	0.000	0.000	0.000
47	A	46	GLU	-1	-0.780	-0.848	20.063	-14.521	-14.521	0.000	0.000	0.000	0.000
48	A	47	GLU	-1	-0.984	-0.988	21.555	-11.022	-11.022	0.000	0.000	0.000	0.000
49	A	48	PHE	0	-0.073	-0.032	22.073	0.099	0.099	0.000	0.000	0.000	0.000
50	A	49	PHE	0	-0.037	-0.041	17.621	-0.329	-0.329	0.000	0.000	0.000	0.000
51	A	50	GLY	0	-0.026	0.005	18.518	-0.499	-0.499	0.000	0.000	0.000	0.000
52	A	51	LYS	1	0.760	0.877	11.891	21.002	21.002	0.000	0.000	0.000	0.000
53	A	52	ARG	1	0.821	0.867	17.390	13.924	13.924	0.000	0.000	0.000	0.000
54	A	53	VAL	0	-0.032	-0.023	16.289	-1.147	-1.147	0.000	0.000	0.000	0.000
55	A	54	VAL	0	-0.041	-0.014	15.367	0.743	0.743	0.000	0.000	0.000	0.000
56	A	55	GLU	-1	-0.884	-0.950	17.002	-14.135	-14.135	0.000	0.000	0.000	0.000
57	A	56	LEU	0	-0.114	-0.052	14.119	-0.660	-0.660	0.000	0.000	0.000	0.000
58	A	57	GLU	-1	-0.843	-0.920	18.792	-12.491	-12.491	0.000	0.000	0.000	0.000
59	A	58	ARG	1	0.777	0.833	20.306	12.403	12.403	0.000	0.000	0.000	0.000
60	A	59	SER	0	0.016	0.007	20.801	-0.254	-0.254	0.000	0.000	0.000	0.000
61	A	60	ASP	-1	-0.948	-0.976	16.480	-17.312	-17.312	0.000	0.000	0.000	0.000
62	A	61	LEU	0	-0.050	-0.021	15.703	-1.644	-1.644	0.000	0.000	0.000	0.000
63	A	62	GLU	-1	-0.829	-0.900	17.472	-13.827	-13.827	0.000	0.000	0.000	0.000
64	A	63	GLU	-1	-0.808	-0.867	18.282	-14.571	-14.571	0.000	0.000	0.000	0.000
65	A	64	ASN	0	-0.036	-0.038	17.075	-0.411	-0.411	0.000	0.000	0.000	0.000
66	A	65	SER	0	0.037	0.024	13.870	-0.843	-0.843	0.000	0.000	0.000	0.000
67	A	66	PHE	0	-0.024	-0.027	11.680	-2.664	-2.664	0.000	0.000	0.000	0.000
68	A	67	ARG	1	0.890	0.946	10.877	18.786	18.786	0.000	0.000	0.000	0.000
69	A	68	LEU	0	0.075	0.048	9.788	-1.864	-1.864	0.000	0.000	0.000	0.000
70	A	69	ILE	0	-0.009	-0.007	6.876	-4.749	-4.749	0.000	0.000	0.000	0.000
71	A	70	GLU	-1	-0.863	-0.916	5.965	-40.291	-40.291	0.000	0.000	0.000	0.000
72	A	71	ARG	1	0.828	0.918	6.972	27.088	27.088	0.000	0.000	0.000	0.000
79	A	78	VAL	0	0.009	0.001	6.916	-0.646	-0.646	0.000	0.000	0.000	0.000
80	A	79	LEU	0	-0.024	-0.005	10.463	0.357	0.357	0.000	0.000	0.000	0.000
81	A	80	LEU	0	-0.023	-0.014	13.242	0.228	0.228	0.000	0.000	0.000	0.000
82	A	81	VAL	0	0.032	0.004	16.659	0.168	0.168	0.000	0.000	0.000	0.000
83	A	82	PRO	0	0.014	0.019	19.598	0.129	0.129	0.000	0.000	0.000	0.000
84	A	83	GLY	0	-0.003	0.014	23.344	0.048	0.048	0.000	0.000	0.000	0.000
85	A	84	ASP	-1	-0.828	-0.945	21.141	-15.769	-15.769	0.000	0.000	0.000	0.000
86	A	85	PRO	0	-0.011	0.000	16.935	0.186	0.186	0.000	0.000	0.000	0.000
87	A	86	MET	0	-0.028	-0.030	15.662	-0.500	-0.500	0.000	0.000	0.000	0.000
88	A	87	VAL	0	-0.048	-0.010	20.195	0.553	0.553	0.000	0.000	0.000	0.000
89	A	88	ALA	0	0.039	0.040	21.693	0.622	0.622	0.000	0.000	0.000	0.000
90	A	89	THR	0	0.001	-0.017	21.739	-0.515	-0.515	0.000	0.000	0.000	0.000
91	A	90	THR	0	0.038	0.035	18.797	-0.440	-0.440	0.000	0.000	0.000	0.000
92	A	91	HIS	0	0.031	-0.009	15.810	-1.551	-1.551	0.000	0.000	0.000	0.000
93	A	92	SER	0	-0.041	-0.028	15.239	-1.396	-1.396	0.000	0.000	0.000	0.000
94	A	93	ALA	0	-0.005	0.001	16.062	-0.841	-0.841	0.000	0.000	0.000	0.000
95	A	94	ILE	0	0.048	0.033	11.294	-1.329	-1.329	0.000	0.000	0.000	0.000
96	A	95	LYS	1	0.881	0.923	11.298	21.101	21.101	0.000	0.000	0.000	0.000
97	A	96	LEU	0	-0.019	-0.006	11.566	-1.603	-1.603	0.000	0.000	0.000	0.000
98	A	97	GLU	-1	-0.801	-0.886	12.207	-24.393	-24.393	0.000	0.000	0.000	0.000
99	A	98	ALA	0	0.013	-0.002	7.455	-1.510	-1.510	0.000	0.000	0.000	0.000
100	A	99	GLU	-1	-0.814	-0.871	7.965	-29.289	-29.289	0.000	0.000	0.000	0.000
101	A	100	ARG	1	0.904	0.952	9.608	18.865	18.865	0.000	0.000	0.000	0.000
102	A	101	LYS	1	0.818	0.909	8.329	27.452	27.452	0.000	0.000	0.000	0.000
103	A	102	GLY	0	-0.004	0.010	6.972	-3.057	-3.057	0.000	0.000	0.000	0.000
106	A	105	THR	0	-0.017	-0.030	5.605	-4.015	-4.015	0.000	0.000	0.000	0.000
107	A	106	ARG	1	0.908	0.953	8.403	25.402	25.402	0.000	0.000	0.000	0.000
108	A	107	ILE	0	0.009	0.011	10.953	-0.319	-0.319	0.000	0.000	0.000	0.000
109	A	108	ILE	0	-0.081	-0.035	13.132	0.266	0.266	0.000	0.000	0.000	0.000
110	A	109	HIS	0	0.023	0.008	16.681	0.014	0.014	0.000	0.000	0.000	0.000
111	A	110	GLY	0	0.014	0.023	20.180	0.011	0.011	0.000	0.000	0.000	0.000
112	A	111	ALA	0	0.000	0.009	22.811	0.262	0.262	0.000	0.000	0.000	0.000
113	A	112	SER	0	0.082	0.025	26.099	0.008	0.008	0.000	0.000	0.000	0.000
114	A	113	ILE	0	0.076	0.036	27.740	0.326	0.326	0.000	0.000	0.000	0.000
115	A	114	SER	0	-0.033	-0.034	28.446	0.353	0.353	0.000	0.000	0.000	0.000
116	A	115	THR	0	-0.026	-0.009	29.716	0.320	0.320	0.000	0.000	0.000	0.000
117	A	116	ALA	0	0.032	0.012	32.083	0.299	0.299	0.000	0.000	0.000	0.000
118	A	117	VAL	0	0.034	0.014	33.870	0.281	0.281	0.000	0.000	0.000	0.000
119	A	118	CYS	0	-0.060	0.021	36.208	0.195	0.195	0.000	0.000	0.000	0.000
120	A	119	GLY	0	-0.008	0.001	36.711	0.228	0.228	0.000	0.000	0.000	0.000
121	A	120	LEU	0	-0.008	0.002	36.594	0.170	0.170	0.000	0.000	0.000	0.000
122	A	121	THR	0	-0.021	-0.034	39.943	0.213	0.213	0.000	0.000	0.000	0.000
123	A	122	GLY	0	0.032	0.015	41.547	0.203	0.203	0.000	0.000	0.000	0.000
124	A	123	LEU	0	-0.010	-0.003	40.942	0.087	0.087	0.000	0.000	0.000	0.000
125	A	124	HIS	0	-0.035	-0.027	40.265	-0.132	-0.132	0.000	0.000	0.000	0.000
126	A	125	ASN	0	0.021	-0.021	33.799	-0.149	-0.149	0.000	0.000	0.000	0.000
127	A	126	TYR	0	-0.024	-0.024	36.933	-0.140	-0.140	0.000	0.000	0.000	0.000
128	A	127	ARG	1	0.750	0.858	38.162	7.211	7.211	0.000	0.000	0.000	0.000
129	A	128	PHE	0	-0.031	-0.012	36.200	0.141	0.141	0.000	0.000	0.000	0.000
130	A	129	GLY	0	0.019	0.020	36.840	-0.107	-0.107	0.000	0.000	0.000	0.000
131	A	130	LYS	1	0.888	0.938	34.149	8.830	8.830	0.000	0.000	0.000	0.000
132	A	131	SER	0	0.068	0.034	31.995	0.201	0.201	0.000	0.000	0.000	0.000
133	A	132	ALA	0	-0.051	-0.028	33.881	-0.068	-0.068	0.000	0.000	0.000	0.000
134	A	133	THR	0	0.022	0.009	31.974	-0.146	-0.146	0.000	0.000	0.000	0.000
135	A	134	VAL	0	-0.038	-0.020	34.428	0.122	0.122	0.000	0.000	0.000	0.000
136	A	135	SER	0	0.011	-0.001	35.643	-0.120	-0.120	0.000	0.000	0.000	0.000
137	A	136	TRP	0	-0.002	-0.025	36.206	0.479	0.479	0.000	0.000	0.000	0.000
138	A	137	HIS	0	-0.039	-0.002	35.189	0.314	0.314	0.000	0.000	0.000	0.000
139	A	138	ARG	1	0.833	0.904	40.106	6.800	6.800	0.000	0.000	0.000	0.000
140	A	139	SER	0	0.025	0.002	38.338	-0.088	-0.088	0.000	0.000	0.000	0.000
141	A	140	GLN	0	0.052	0.040	41.284	0.004	0.004	0.000	0.000	0.000	0.000
142	A	141	THR	0	-0.012	-0.008	36.127	0.006	0.006	0.000	0.000	0.000	0.000
143	A	142	PRO	0	0.039	0.014	37.994	-0.011	-0.011	0.000	0.000	0.000	0.000
144	A	143	VAL	0	0.063	0.031	39.775	0.051	0.051	0.000	0.000	0.000	0.000
145	A	144	ASN	0	-0.027	-0.024	41.510	0.238	0.238	0.000	0.000	0.000	0.000
146	A	145	VAL	0	-0.048	-0.011	36.802	0.031	0.031	0.000	0.000	0.000	0.000
147	A	146	ILE	0	0.031	0.021	40.013	0.042	0.042	0.000	0.000	0.000	0.000
148	A	147	LYS	1	0.843	0.915	42.622	6.871	6.871	0.000	0.000	0.000	0.000
149	A	148	ALA	0	-0.007	0.000	40.895	0.102	0.102	0.000	0.000	0.000	0.000
150	A	149	ASN	0	-0.003	-0.007	38.051	-0.019	-0.019	0.000	0.000	0.000	0.000
151	A	150	ARG	1	0.945	0.968	41.900	6.874	6.874	0.000	0.000	0.000	0.000
152	A	151	SER	0	-0.118	-0.064	44.321	0.211	0.211	0.000	0.000	0.000	0.000
153	A	152	ILE	0	0.009	-0.006	40.403	0.159	0.159	0.000	0.000	0.000	0.000
154	A	153	ASP	-1	-0.803	-0.866	45.059	-6.763	-6.763	0.000	0.000	0.000	0.000
155	A	154	ALA	0	0.014	0.022	40.449	-0.029	-0.029	0.000	0.000	0.000	0.000
156	A	155	HIS	0	0.014	-0.011	40.502	0.144	0.144	0.000	0.000	0.000	0.000
157	A	156	THR	0	-0.016	-0.012	38.479	-0.232	-0.232	0.000	0.000	0.000	0.000
158	A	157	LEU	0	-0.003	0.019	32.880	0.139	0.139	0.000	0.000	0.000	0.000
159	A	158	LEU	0	-0.049	-0.030	36.116	-0.107	-0.107	0.000	0.000	0.000	0.000
160	A	159	PHE	0	0.048	0.020	29.544	0.017	0.017	0.000	0.000	0.000	0.000
161	A	160	LEU	0	-0.011	-0.014	34.172	0.245	0.245	0.000	0.000	0.000	0.000
162	A	161	ASP	-1	-0.779	-0.892	33.461	-9.785	-9.785	0.000	0.000	0.000	0.000
163	A	162	LEU	0	-0.040	-0.009	28.363	0.188	0.188	0.000	0.000	0.000	0.000
164	A	163	HIS	0	-0.019	0.008	27.636	0.196	0.196	0.000	0.000	0.000	0.000
165	A	164	PRO	0	-0.056	-0.043	32.773	0.205	0.205	0.000	0.000	0.000	0.000
166	A	165	GLU	-1	-0.876	-0.946	33.776	-9.303	-9.303	0.000	0.000	0.000	0.000
167	A	166	PRO	0	-0.046	-0.026	33.158	0.056	0.056	0.000	0.000	0.000	0.000
168	A	167	MET	0	-0.075	-0.001	35.491	0.306	0.306	0.000	0.000	0.000	0.000
169	A	168	THR	0	-0.014	-0.030	38.168	-0.011	-0.011	0.000	0.000	0.000	0.000
170	A	169	ILE	0	0.039	0.001	40.943	0.046	0.046	0.000	0.000	0.000	0.000
171	A	170	GLY	0	-0.023	-0.007	42.764	0.123	0.123	0.000	0.000	0.000	0.000
172	A	171	HIS	0	0.080	0.047	42.184	-0.018	-0.018	0.000	0.000	0.000	0.000
173	A	172	ALA	0	0.049	0.023	40.810	0.031	0.031	0.000	0.000	0.000	0.000
174	A	173	VAL	0	-0.037	-0.014	42.597	0.055	0.055	0.000	0.000	0.000	0.000
175	A	174	GLU	-1	-0.881	-0.953	46.168	-6.651	-6.651	0.000	0.000	0.000	0.000
176	A	175	ASN	0	-0.048	-0.018	41.364	0.114	0.114	0.000	0.000	0.000	0.000
177	A	176	LEU	0	0.024	-0.002	42.119	0.063	0.063	0.000	0.000	0.000	0.000
178	A	177	ILE	0	-0.033	-0.011	45.495	0.099	0.099	0.000	0.000	0.000	0.000
179	A	178	ALA	0	-0.005	0.007	47.678	0.139	0.139	0.000	0.000	0.000	0.000
180	A	179	GLU	-1	-0.899	-0.935	44.419	-7.065	-7.065	0.000	0.000	0.000	0.000
181	A	180	ASP	-1	-0.793	-0.902	47.357	-6.343	-6.343	0.000	0.000	0.000	0.000
182	A	181	ALA	0	0.082	0.040	49.704	-0.031	-0.031	0.000	0.000	0.000	0.000
183	A	182	GLN	0	-0.055	-0.045	50.832	0.066	0.066	0.000	0.000	0.000	0.000
184	A	183	MET	0	-0.049	-0.026	46.721	-0.074	-0.074	0.000	0.000	0.000	0.000
185	A	184	LYS	1	0.832	0.911	49.465	5.717	5.717	0.000	0.000	0.000	0.000
186	A	185	ASP	-1	-0.834	-0.905	51.728	-5.812	-5.812	0.000	0.000	0.000	0.000
187	A	186	LEU	0	-0.046	-0.014	47.456	0.039	0.039	0.000	0.000	0.000	0.000
188	A	187	TYR	0	-0.014	-0.030	49.476	0.002	0.002	0.000	0.000	0.000	0.000
189	A	188	ALA	0	-0.015	-0.014	44.828	-0.141	-0.141	0.000	0.000	0.000	0.000
190	A	189	VAL	0	0.025	0.006	42.748	0.147	0.147	0.000	0.000	0.000	0.000
191	A	190	GLY	0	-0.013	0.004	42.444	-0.187	-0.187	0.000	0.000	0.000	0.000
192	A	191	ILE	0	0.036	-0.002	38.065	0.083	0.083	0.000	0.000	0.000	0.000
193	A	192	ALA	0	-0.010	-0.004	38.642	-0.195	-0.195	0.000	0.000	0.000	0.000
194	A	193	ARG	1	0.820	0.888	35.308	8.146	8.146	0.000	0.000	0.000	0.000
195	A	194	ALA	0	-0.019	-0.001	34.191	0.012	0.012	0.000	0.000	0.000	0.000
196	A	195	GLY	0	-0.024	-0.020	32.277	-0.346	-0.346	0.000	0.000	0.000	0.000
197	A	196	SER	0	-0.017	-0.017	33.032	-0.067	-0.067	0.000	0.000	0.000	0.000
198	A	197	GLY	0	-0.035	-0.010	35.121	0.040	0.040	0.000	0.000	0.000	0.000
199	A	198	GLU	-1	-0.980	-0.989	38.132	-7.780	-7.780	0.000	0.000	0.000	0.000
200	A	199	GLU	-1	-0.818	-0.910	36.755	-8.558	-8.558	0.000	0.000	0.000	0.000
201	A	200	VAL	0	-0.045	-0.009	40.378	0.216	0.216	0.000	0.000	0.000	0.000
202	A	201	VAL	0	0.006	-0.007	41.531	-0.164	-0.164	0.000	0.000	0.000	0.000
203	A	202	LYS	1	0.777	0.879	44.115	6.430	6.430	0.000	0.000	0.000	0.000
204	A	203	CYS	0	-0.037	-0.005	46.367	-0.120	-0.120	0.000	0.000	0.000	0.000
205	A	204	ASP	-1	-0.737	-0.871	48.362	-5.884	-5.884	0.000	0.000	0.000	0.000
206	A	205	ARG	1	0.806	0.872	49.855	5.763	5.763	0.000	0.000	0.000	0.000
207	A	206	LEU	0	0.022	0.019	45.430	-0.040	-0.040	0.000	0.000	0.000	0.000
208	A	207	GLU	-1	-0.844	-0.941	49.203	-5.926	-5.926	0.000	0.000	0.000	0.000
209	A	208	ASN	0	-0.077	-0.046	51.788	0.078	0.078	0.000	0.000	0.000	0.000
210	A	209	LEU	0	0.005	0.008	45.641	0.022	0.022	0.000	0.000	0.000	0.000
211	A	210	LYS	1	0.837	0.926	48.495	6.507	6.507	0.000	0.000	0.000	0.000
212	A	211	LYS	1	0.757	0.886	50.167	5.990	5.990	0.000	0.000	0.000	0.000
213	A	212	ILE	0	-0.024	0.002	47.437	0.104	0.104	0.000	0.000	0.000	0.000
214	A	213	ASP	-1	-0.863	-0.917	46.473	-7.035	-7.035	0.000	0.000	0.000	0.000
215	A	214	PHE	0	0.030	0.001	42.665	-0.023	-0.023	0.000	0.000	0.000	0.000
216	A	215	GLY	0	0.043	0.036	42.454	-0.202	-0.202	0.000	0.000	0.000	0.000
217	A	216	LYS	1	0.920	0.948	38.399	7.853	7.853	0.000	0.000	0.000	0.000
218	A	217	PRO	0	0.031	0.029	35.962	-0.033	-0.033	0.000	0.000	0.000	0.000
219	A	218	LEU	0	0.039	0.025	30.239	0.038	0.038	0.000	0.000	0.000	0.000
220	A	219	HIS	0	-0.004	-0.003	34.943	0.226	0.226	0.000	0.000	0.000	0.000
221	A	220	VAL	0	-0.017	0.000	33.826	-0.235	-0.235	0.000	0.000	0.000	0.000
222	A	221	MET	0	-0.001	0.002	37.117	0.274	0.274	0.000	0.000	0.000	0.000
223	A	222	VAL	0	0.005	0.010	38.481	-0.240	-0.240	0.000	0.000	0.000	0.000
224	A	223	VAL	0	-0.019	-0.003	40.774	0.227	0.227	0.000	0.000	0.000	0.000
225	A	224	LEU	0	0.027	0.013	42.921	-0.139	-0.139	0.000	0.000	0.000	0.000
226	A	225	ALA	0	0.013	0.022	44.574	0.035	0.035	0.000	0.000	0.000	0.000
227	A	226	LYS	1	0.715	0.841	46.018	6.770	6.770	0.000	0.000	0.000	0.000
228	A	227	THR	0	0.011	-0.015	48.846	0.088	0.088	0.000	0.000	0.000	0.000
229	A	228	LEU	0	-0.048	-0.016	46.978	-0.211	-0.211	0.000	0.000	0.000	0.000
230	A	229	HIS	0	0.033	0.013	46.483	0.021	0.021	0.000	0.000	0.000	0.000
231	A	230	PHE	0	0.054	0.027	49.250	-0.086	-0.086	0.000	0.000	0.000	0.000
232	A	231	MET	0	0.046	0.013	47.623	0.047	0.047	0.000	0.000	0.000	0.000
233	A	232	GLU	-1	-0.710	-0.819	43.998	-7.392	-7.392	0.000	0.000	0.000	0.000
234	A	233	PHE	0	0.002	0.003	47.153	-0.048	-0.048	0.000	0.000	0.000	0.000
235	A	234	GLU	-1	-0.891	-0.950	50.468	-6.034	-6.034	0.000	0.000	0.000	0.000
236	A	235	CYS	0	-0.066	-0.025	45.643	-0.023	-0.023	0.000	0.000	0.000	0.000
237	A	236	LEU	0	0.003	-0.003	44.993	-0.051	-0.051	0.000	0.000	0.000	0.000
238	A	237	ARG	1	0.835	0.906	48.159	5.928	5.928	0.000	0.000	0.000	0.000
239	A	238	GLU	-1	-0.936	-0.945	49.220	-6.240	-6.240	0.000	0.000	0.000	0.000
240	A	239	PHE	0	-0.037	-0.033	44.673	-0.031	-0.031	0.000	0.000	0.000	0.000
241	A	240	ALA	0	-0.004	0.000	45.760	-0.126	-0.126	0.000	0.000	0.000	0.000
242	A	241	ASP	-1	-0.799	-0.885	47.463	-6.114	-6.114	0.000	0.000	0.000	0.000
243	A	242	ALA	0	0.029	0.043	50.297	0.099	0.099	0.000	0.000	0.000	0.000
244	A	243	PRO	0	-0.013	0.000	51.946	0.143	0.143	0.000	0.000	0.000	0.000
245	A	244	ALA	0	0.048	0.004	55.204	-0.039	-0.039	0.000	0.000	0.000	0.000
246	A	245	GLU	-1	-0.805	-0.854	56.741	-5.690	-5.690	0.000	0.000	0.000	0.000
247	A	246	LEU	0	0.001	0.002	50.085	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	247	GLU	-1	-0.906	-0.955	54.135	-5.672	-5.672	0.000	0.000	0.000	0.000
249	A	248	ARG	1	0.776	0.873	56.208	5.557	5.557	0.000	0.000	0.000	0.000
250	A	249	LEU	0	-0.057	-0.024	50.033	0.007	0.007	0.000	0.000	0.000	0.000
251	A	250	VAL	-1	-0.913	-0.933	52.578	-6.058	-6.058	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:0:SER)