FMO DATABASE

FMODB ID: VNZM1

Calculation Name: 4PT2-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4PT2

Chain ID: A

ChEMBL ID:

UniProt ID: Q1D6H4

Base Structure: ElectronMicroscopy

Registration Date: 2025-10-04

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	277
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3369761.194873
FMO2-HF: Nuclear repulsion	3262427.724357
FMO2-HF: Total energy	-107333.470516
FMO2-MP2: Total energy	-107646.168838

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:PRO)

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

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.
-64.102	-59.843	0.777	-2.451	-2.583	-0.028

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.786 / q_NPA : 0.874

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	PHE	0	-0.088	-0.067	2.551	-11.048	-6.870	0.778	-2.446	-2.509	-0.028
4	A	5	LEU	0	0.051	0.041	5.395	4.441	4.522	-0.001	-0.005	-0.074	0.000
5	A	6	GLY	0	-0.040	-0.014	6.765	-0.412	-0.412	0.000	0.000	0.000	0.000
6	A	7	HIS	0	-0.034	-0.004	8.711	0.957	0.957	0.000	0.000	0.000	0.000
7	A	8	ALA	0	-0.058	-0.059	9.749	1.995	1.995	0.000	0.000	0.000	0.000
8	A	9	GLU	-1	-0.893	-0.942	8.847	-29.013	-29.013	0.000	0.000	0.000	0.000
9	A	10	ASN	0	0.015	0.006	12.673	1.478	1.478	0.000	0.000	0.000	0.000
10	A	11	PRO	0	-0.071	-0.035	13.278	-0.173	-0.173	0.000	0.000	0.000	0.000
11	A	12	LEU	0	0.009	0.028	14.297	-0.218	-0.218	0.000	0.000	0.000	0.000
12	A	13	ARG	0	0.063	0.039	11.552	-1.624	-1.624	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.935	-0.975	18.013	-14.411	-14.411	0.000	0.000	0.000	0.000
14	A	15	GLU	-1	-0.938	-0.958	21.349	-12.605	-12.605	0.000	0.000	0.000	0.000
15	A	16	GLU	-1	-0.861	-0.941	18.243	-16.677	-16.677	0.000	0.000	0.000	0.000
16	A	17	TRP	0	0.004	-0.008	21.149	0.348	0.348	0.000	0.000	0.000	0.000
17	A	18	ALA	0	0.006	0.007	23.017	0.555	0.555	0.000	0.000	0.000	0.000
18	A	19	ARG	1	0.956	0.977	25.368	11.672	11.672	0.000	0.000	0.000	0.000
19	A	20	LEU	0	-0.002	0.013	22.997	0.499	0.499	0.000	0.000	0.000	0.000
20	A	21	ASN	0	0.014	-0.003	25.943	0.605	0.605	0.000	0.000	0.000	0.000
21	A	22	GLU	-1	-0.850	-0.914	28.861	-9.027	-9.027	0.000	0.000	0.000	0.000
22	A	23	THR	0	-0.069	-0.062	29.300	0.413	0.413	0.000	0.000	0.000	0.000
23	A	24	VAL	0	-0.006	-0.001	29.159	0.309	0.309	0.000	0.000	0.000	0.000
24	A	25	ILE	0	0.027	0.017	31.954	0.356	0.356	0.000	0.000	0.000	0.000
25	A	26	GLN	0	-0.070	-0.034	34.677	0.596	0.596	0.000	0.000	0.000	0.000
26	A	27	VAL	0	-0.034	-0.011	33.879	0.311	0.311	0.000	0.000	0.000	0.000
27	A	28	ALA	0	0.059	0.051	35.713	0.262	0.262	0.000	0.000	0.000	0.000
28	A	29	ARG	1	0.931	0.964	37.531	8.180	8.180	0.000	0.000	0.000	0.000
29	A	30	ARG	1	0.854	0.935	39.761	7.804	7.804	0.000	0.000	0.000	0.000
30	A	31	SER	0	-0.039	-0.052	38.940	0.137	0.137	0.000	0.000	0.000	0.000
31	A	32	LEU	0	0.020	0.033	39.459	0.072	0.072	0.000	0.000	0.000	0.000
32	A	33	VAL	0	-0.106	-0.069	43.040	0.114	0.114	0.000	0.000	0.000	0.000
33	A	34	GLY	0	0.035	0.009	46.553	0.151	0.151	0.000	0.000	0.000	0.000
34	A	35	ARG	1	0.796	0.874	39.649	7.925	7.925	0.000	0.000	0.000	0.000
35	A	36	ARG	1	0.894	0.958	46.703	6.601	6.601	0.000	0.000	0.000	0.000
36	A	37	ILE	0	-0.018	-0.003	49.493	0.115	0.115	0.000	0.000	0.000	0.000
37	A	38	LEU	0	0.016	0.012	50.902	0.126	0.126	0.000	0.000	0.000	0.000
38	A	39	ASP	-1	-0.874	-0.912	49.909	-6.311	-6.311	0.000	0.000	0.000	0.000
39	A	40	ILE	0	-0.013	-0.022	43.457	-0.043	-0.043	0.000	0.000	0.000	0.000
40	A	41	TYR	0	-0.010	-0.003	46.007	0.038	0.038	0.000	0.000	0.000	0.000
41	A	42	GLY	0	0.005	0.002	44.166	-0.132	-0.132	0.000	0.000	0.000	0.000
42	A	43	PRO	0	-0.011	-0.003	38.767	0.021	0.021	0.000	0.000	0.000	0.000
43	A	44	LEU	0	-0.004	-0.004	40.710	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	45	GLY	0	0.005	0.015	36.310	-0.110	-0.110	0.000	0.000	0.000	0.000
45	A	46	ALA	0	-0.012	-0.024	33.533	0.127	0.127	0.000	0.000	0.000	0.000
46	A	47	GLY	0	-0.016	0.004	35.500	-0.041	-0.041	0.000	0.000	0.000	0.000
47	A	48	VAL	0	-0.013	0.002	37.730	0.168	0.168	0.000	0.000	0.000	0.000
48	A	49	GLN	0	0.041	0.019	38.808	-0.144	-0.144	0.000	0.000	0.000	0.000
49	A	50	THR	0	-0.037	-0.019	41.062	0.051	0.051	0.000	0.000	0.000	0.000
50	A	51	VAL	0	0.052	0.026	44.326	-0.040	-0.040	0.000	0.000	0.000	0.000
51	A	52	PRO	0	-0.005	-0.010	46.863	0.102	0.102	0.000	0.000	0.000	0.000
52	A	53	TYR	0	-0.032	-0.026	50.477	-0.046	-0.046	0.000	0.000	0.000	0.000
53	A	54	ASP	-1	-0.903	-0.981	53.239	-5.885	-5.885	0.000	0.000	0.000	0.000
54	A	55	GLU	-1	-1.003	-0.976	56.253	-5.193	-5.193	0.000	0.000	0.000	0.000
55	A	56	PHE	0	0.034	0.020	60.075	-0.057	-0.057	0.000	0.000	0.000	0.000
56	A	57	GLN	0	-0.011	-0.017	62.815	-0.011	-0.011	0.000	0.000	0.000	0.000
57	A	58	GLY	0	0.022	0.028	66.068	0.089	0.089	0.000	0.000	0.000	0.000
58	A	59	VAL	0	-0.005	-0.004	66.987	-0.060	-0.060	0.000	0.000	0.000	0.000
59	A	60	SER	0	-0.013	-0.010	67.622	0.025	0.025	0.000	0.000	0.000	0.000
60	A	61	PRO	0	-0.038	-0.020	70.066	0.021	0.021	0.000	0.000	0.000	0.000
61	A	62	GLY	0	0.037	0.020	72.853	-0.053	-0.053	0.000	0.000	0.000	0.000
62	A	63	ALA	0	-0.012	-0.025	75.585	0.019	0.019	0.000	0.000	0.000	0.000
63	A	64	VAL	0	-0.032	-0.017	76.677	0.026	0.026	0.000	0.000	0.000	0.000
64	A	65	ASP	-1	-0.902	-0.917	79.531	-3.810	-3.810	0.000	0.000	0.000	0.000
65	A	66	ILE	0	-0.043	-0.037	80.026	-0.056	-0.056	0.000	0.000	0.000	0.000
66	A	67	VAL	0	-0.075	-0.034	81.247	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	68	GLY	0	0.027	0.039	79.123	-0.051	-0.051	0.000	0.000	0.000	0.000
68	A	69	GLU	-1	-0.998	-0.982	75.358	-4.260	-4.260	0.000	0.000	0.000	0.000
69	A	70	GLN	0	0.005	-0.033	77.356	0.018	0.018	0.000	0.000	0.000	0.000
70	A	71	GLU	-1	-0.909	-0.949	70.875	-4.610	-4.610	0.000	0.000	0.000	0.000
71	A	72	THR	0	-0.069	-0.046	72.720	0.006	0.006	0.000	0.000	0.000	0.000
72	A	73	ALA	0	0.040	0.000	70.945	-0.026	-0.026	0.000	0.000	0.000	0.000
73	A	74	MET	0	0.004	0.026	65.042	-0.029	-0.029	0.000	0.000	0.000	0.000
74	A	75	VAL	0	-0.018	-0.011	66.142	-0.053	-0.053	0.000	0.000	0.000	0.000
75	A	76	PHE	0	0.005	0.024	60.385	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	77	THR	0	-0.071	-0.032	64.077	0.003	0.003	0.000	0.000	0.000	0.000
77	A	78	ASP	-1	-0.859	-0.952	62.095	-5.035	-5.035	0.000	0.000	0.000	0.000
78	A	79	ALA	0	-0.027	-0.011	58.864	-0.024	-0.024	0.000	0.000	0.000	0.000
79	A	80	ARG	1	0.903	0.949	54.434	5.730	5.730	0.000	0.000	0.000	0.000
80	A	81	LYS	0	0.016	0.019	49.977	0.082	0.082	0.000	0.000	0.000	0.000
81	A	82	PHE	0	0.003	-0.013	47.824	0.021	0.021	0.000	0.000	0.000	0.000
82	A	83	LYS	1	0.944	0.989	48.255	6.174	6.174	0.000	0.000	0.000	0.000
83	A	84	THR	0	-0.059	-0.035	42.268	-0.087	-0.087	0.000	0.000	0.000	0.000
84	A	85	ILE	0	0.006	0.002	40.654	0.070	0.070	0.000	0.000	0.000	0.000
85	A	86	PRO	0	0.020	0.012	40.539	-0.189	-0.189	0.000	0.000	0.000	0.000
86	A	87	ILE	0	-0.014	-0.013	33.808	-0.120	-0.120	0.000	0.000	0.000	0.000
87	A	88	ILE	0	-0.004	0.019	36.097	-0.127	-0.127	0.000	0.000	0.000	0.000
88	A	89	TYR	0	0.009	-0.021	31.168	-0.262	-0.262	0.000	0.000	0.000	0.000
89	A	90	LYS	1	0.927	0.978	31.764	9.335	9.335	0.000	0.000	0.000	0.000
90	A	91	ASP	-1	-0.790	-0.889	26.844	-11.416	-11.416	0.000	0.000	0.000	0.000
91	A	92	PHE	0	-0.017	-0.004	24.381	0.319	0.319	0.000	0.000	0.000	0.000
92	A	93	LEU	0	-0.024	-0.020	21.114	-0.503	-0.503	0.000	0.000	0.000	0.000
93	A	94	LEU	0	0.031	0.029	19.807	0.412	0.412	0.000	0.000	0.000	0.000
94	A	95	HIS	0	0.012	-0.002	17.648	-1.196	-1.196	0.000	0.000	0.000	0.000
95	A	96	TRP	0	0.025	-0.008	10.917	-0.343	-0.343	0.000	0.000	0.000	0.000
96	A	97	ARG	1	0.904	0.953	13.813	16.726	16.726	0.000	0.000	0.000	0.000
97	A	98	ASP	-1	-0.875	-0.932	14.975	-15.613	-15.613	0.000	0.000	0.000	0.000
98	A	99	ILE	0	0.027	0.007	14.246	0.085	0.085	0.000	0.000	0.000	0.000
99	A	100	GLU	-1	-0.857	-0.947	9.920	-28.289	-28.289	0.000	0.000	0.000	0.000
100	A	101	ALA	0	-0.006	0.005	13.213	-0.036	-0.036	0.000	0.000	0.000	0.000
101	A	102	ALA	0	-0.024	-0.015	16.123	0.715	0.715	0.000	0.000	0.000	0.000
102	A	103	ARG	1	0.878	0.928	12.915	23.938	23.938	0.000	0.000	0.000	0.000
103	A	104	THR	0	-0.042	-0.012	15.092	-0.431	-0.431	0.000	0.000	0.000	0.000
104	A	105	HIS	0	-0.107	-0.044	12.635	-0.997	-0.997	0.000	0.000	0.000	0.000
105	A	106	ASN	0	0.011	-0.002	17.645	0.319	0.319	0.000	0.000	0.000	0.000
106	A	107	MET	0	0.071	0.022	20.579	-0.343	-0.343	0.000	0.000	0.000	0.000
107	A	108	PRO	0	-0.050	-0.012	21.448	0.543	0.543	0.000	0.000	0.000	0.000
108	A	109	LEU	0	0.010	0.006	19.831	-0.235	-0.235	0.000	0.000	0.000	0.000
109	A	110	ASP	-1	-0.833	-0.895	22.617	-11.309	-11.309	0.000	0.000	0.000	0.000
110	A	111	VAL	0	0.014	-0.003	23.881	-0.333	-0.333	0.000	0.000	0.000	0.000
111	A	112	SER	0	-0.036	-0.045	26.645	0.522	0.522	0.000	0.000	0.000	0.000
112	A	113	ALA	0	-0.031	-0.016	25.669	0.356	0.356	0.000	0.000	0.000	0.000
113	A	114	ALA	0	0.018	0.013	26.317	0.217	0.217	0.000	0.000	0.000	0.000
114	A	115	ALA	0	0.019	0.008	28.183	0.328	0.328	0.000	0.000	0.000	0.000
115	A	116	GLY	0	0.014	0.005	31.308	0.350	0.350	0.000	0.000	0.000	0.000
116	A	117	ALA	0	-0.031	-0.018	29.855	0.294	0.294	0.000	0.000	0.000	0.000
117	A	118	ALA	0	0.042	0.010	31.810	0.233	0.233	0.000	0.000	0.000	0.000
118	A	119	ALA	0	-0.010	0.007	33.446	0.261	0.261	0.000	0.000	0.000	0.000
119	A	120	LEU	0	-0.049	-0.045	34.267	0.265	0.265	0.000	0.000	0.000	0.000
120	A	121	CYS	0	-0.115	-0.036	34.273	0.099	0.099	0.000	0.000	0.000	0.000
121	A	122	ALA	0	0.111	0.061	36.423	0.223	0.223	0.000	0.000	0.000	0.000
122	A	123	GLN	0	-0.033	-0.031	39.005	0.350	0.350	0.000	0.000	0.000	0.000
123	A	124	GLN	0	-0.031	-0.006	38.474	0.029	0.029	0.000	0.000	0.000	0.000
124	A	125	GLU	-1	-0.840	-0.926	40.087	-7.624	-7.624	0.000	0.000	0.000	0.000
125	A	126	ASP	-1	-0.729	-0.877	41.914	-6.953	-6.953	0.000	0.000	0.000	0.000
126	A	127	GLU	-1	-0.956	-0.981	43.777	-7.056	-7.056	0.000	0.000	0.000	0.000
127	A	128	LEU	0	-0.051	-0.021	42.443	0.131	0.131	0.000	0.000	0.000	0.000
128	A	129	ILE	0	-0.001	0.011	44.896	0.159	0.159	0.000	0.000	0.000	0.000
129	A	130	PHE	0	0.001	-0.016	47.803	0.179	0.179	0.000	0.000	0.000	0.000
130	A	131	TYR	0	-0.008	-0.012	48.957	0.221	0.221	0.000	0.000	0.000	0.000
131	A	132	GLY	0	0.065	0.034	50.773	0.032	0.032	0.000	0.000	0.000	0.000
132	A	133	ASP	-1	-0.877	-0.950	46.667	-6.926	-6.926	0.000	0.000	0.000	0.000
133	A	134	ALA	0	-0.008	-0.026	48.875	0.008	0.008	0.000	0.000	0.000	0.000
134	A	135	ARG	1	0.876	0.945	42.056	7.184	7.184	0.000	0.000	0.000	0.000
135	A	136	LEU	0	0.003	-0.017	43.680	-0.068	-0.068	0.000	0.000	0.000	0.000
136	A	137	GLY	0	-0.003	0.019	46.465	-0.014	-0.014	0.000	0.000	0.000	0.000
137	A	138	TYR	0	-0.040	-0.013	43.680	-0.049	-0.049	0.000	0.000	0.000	0.000
138	A	139	GLU	-1	-0.872	-0.945	49.866	-5.757	-5.757	0.000	0.000	0.000	0.000
139	A	140	GLY	0	0.045	0.018	50.821	-0.145	-0.145	0.000	0.000	0.000	0.000
140	A	141	LEU	0	-0.049	-0.029	51.790	0.137	0.137	0.000	0.000	0.000	0.000
141	A	142	MET	0	-0.058	-0.008	52.607	0.131	0.131	0.000	0.000	0.000	0.000
142	A	143	THR	0	-0.054	-0.018	53.521	0.113	0.113	0.000	0.000	0.000	0.000
143	A	144	ALA	0	0.071	0.070	56.195	0.099	0.099	0.000	0.000	0.000	0.000
144	A	145	ASN	0	-0.027	-0.016	57.799	0.127	0.127	0.000	0.000	0.000	0.000
145	A	146	GLY	0	0.072	0.021	61.569	-0.035	-0.035	0.000	0.000	0.000	0.000
146	A	147	ARG	1	0.812	0.895	59.256	5.471	5.471	0.000	0.000	0.000	0.000
147	A	148	LEU	0	0.051	0.032	63.198	0.018	0.018	0.000	0.000	0.000	0.000
148	A	149	THR	0	-0.035	0.000	65.853	-0.055	-0.055	0.000	0.000	0.000	0.000
149	A	150	VAL	0	-0.044	-0.023	66.858	0.077	0.077	0.000	0.000	0.000	0.000
150	A	151	PRO	0	0.030	0.009	67.156	-0.053	-0.053	0.000	0.000	0.000	0.000
151	A	152	LEU	0	-0.043	-0.014	64.796	-0.048	-0.048	0.000	0.000	0.000	0.000
152	A	153	GLY	0	-0.001	0.017	67.047	0.063	0.063	0.000	0.000	0.000	0.000
153	A	154	ASP	-1	-0.947	-0.975	67.506	-4.506	-4.506	0.000	0.000	0.000	0.000
154	A	155	TRP	0	0.043	-0.002	64.411	-0.022	-0.022	0.000	0.000	0.000	0.000
155	A	156	THR	0	-0.066	-0.027	67.240	0.023	0.023	0.000	0.000	0.000	0.000
156	A	157	SER	0	-0.019	0.023	68.634	0.015	0.015	0.000	0.000	0.000	0.000
157	A	158	PRO	0	0.003	0.012	72.286	0.011	0.011	0.000	0.000	0.000	0.000
158	A	159	GLY	0	0.002	-0.017	69.756	-0.046	-0.046	0.000	0.000	0.000	0.000
159	A	160	GLY	0	0.029	-0.003	69.303	0.008	0.008	0.000	0.000	0.000	0.000
160	A	161	GLY	0	0.018	0.005	68.068	0.065	0.065	0.000	0.000	0.000	0.000
161	A	162	PHE	0	0.007	-0.015	67.502	-0.053	-0.053	0.000	0.000	0.000	0.000
162	A	163	GLN	0	0.005	-0.001	69.842	0.029	0.029	0.000	0.000	0.000	0.000
163	A	164	ALA	0	0.087	0.053	66.767	0.009	0.009	0.000	0.000	0.000	0.000
164	A	165	ILE	0	0.058	0.025	64.437	-0.021	-0.021	0.000	0.000	0.000	0.000
165	A	166	VAL	0	-0.011	0.012	67.259	0.010	0.010	0.000	0.000	0.000	0.000
166	A	167	GLU	-1	-0.960	-0.984	70.442	-4.497	-4.497	0.000	0.000	0.000	0.000
167	A	168	ALA	0	0.027	0.006	65.769	0.014	0.014	0.000	0.000	0.000	0.000
168	A	169	THR	0	0.003	-0.013	67.447	-0.025	-0.025	0.000	0.000	0.000	0.000
169	A	170	ARG	1	0.893	0.950	68.382	4.339	4.339	0.000	0.000	0.000	0.000
170	A	171	LYS	1	0.917	0.968	69.288	4.553	4.553	0.000	0.000	0.000	0.000
171	A	172	LEU	0	0.024	0.015	63.980	0.004	0.004	0.000	0.000	0.000	0.000
172	A	173	ASN	0	0.009	-0.005	68.057	-0.011	-0.011	0.000	0.000	0.000	0.000
173	A	174	GLU	-1	-0.988	-0.989	70.807	-4.354	-4.354	0.000	0.000	0.000	0.000
174	A	175	GLN	0	-0.061	-0.021	67.490	0.073	0.073	0.000	0.000	0.000	0.000
175	A	176	GLY	0	0.010	0.011	69.824	-0.026	-0.026	0.000	0.000	0.000	0.000
176	A	177	HIS	0	-0.038	-0.033	62.785	-0.010	-0.010	0.000	0.000	0.000	0.000
177	A	178	PHE	0	-0.009	-0.011	66.818	0.012	0.012	0.000	0.000	0.000	0.000
178	A	179	GLY	0	-0.011	-0.007	63.755	-0.045	-0.045	0.000	0.000	0.000	0.000
179	A	180	PRO	0	-0.018	0.008	60.495	0.058	0.058	0.000	0.000	0.000	0.000
180	A	181	TYR	0	0.052	0.011	61.040	-0.055	-0.055	0.000	0.000	0.000	0.000
181	A	182	ALA	0	0.006	0.009	56.279	-0.033	-0.033	0.000	0.000	0.000	0.000
182	A	183	VAL	0	-0.008	-0.006	58.407	0.033	0.033	0.000	0.000	0.000	0.000
183	A	184	VAL	0	-0.013	-0.008	53.032	-0.097	-0.097	0.000	0.000	0.000	0.000
184	A	185	LEU	0	0.020	0.009	55.533	0.067	0.067	0.000	0.000	0.000	0.000
185	A	186	SER	0	0.066	0.039	53.832	-0.194	-0.194	0.000	0.000	0.000	0.000
186	A	187	PRO	0	-0.001	-0.012	51.081	0.120	0.120	0.000	0.000	0.000	0.000
187	A	188	ARG	1	0.743	0.850	54.345	5.537	5.537	0.000	0.000	0.000	0.000
188	A	189	LEU	0	0.016	0.025	56.961	0.085	0.085	0.000	0.000	0.000	0.000
189	A	190	TYR	0	0.052	0.021	56.420	0.061	0.061	0.000	0.000	0.000	0.000
190	A	191	SER	0	-0.012	-0.018	56.324	0.053	0.053	0.000	0.000	0.000	0.000
191	A	192	GLN	0	0.008	0.005	58.933	0.127	0.127	0.000	0.000	0.000	0.000
192	A	193	LEU	0	-0.019	0.005	61.467	0.120	0.120	0.000	0.000	0.000	0.000
193	A	194	HIS	0	-0.003	0.002	58.090	-0.017	-0.017	0.000	0.000	0.000	0.000
194	A	195	ARG	1	0.768	0.880	61.963	4.852	4.852	0.000	0.000	0.000	0.000
195	A	196	ILE	0	-0.001	-0.004	64.359	-0.007	-0.007	0.000	0.000	0.000	0.000
196	A	197	TYR	0	0.025	0.023	67.592	-0.024	-0.024	0.000	0.000	0.000	0.000
197	A	198	GLU	-1	-0.812	-0.879	70.306	-4.412	-4.412	0.000	0.000	0.000	0.000
198	A	199	LYS	1	0.883	0.940	71.871	4.260	4.260	0.000	0.000	0.000	0.000
199	A	200	THR	0	-0.090	-0.067	74.691	0.102	0.102	0.000	0.000	0.000	0.000
200	A	201	GLY	0	0.012	-0.008	73.116	0.050	0.050	0.000	0.000	0.000	0.000
201	A	202	VAL	0	-0.003	0.011	68.838	0.016	0.016	0.000	0.000	0.000	0.000
202	A	203	LEU	0	0.006	0.006	63.971	-0.009	-0.009	0.000	0.000	0.000	0.000
203	A	204	GLU	-1	-0.821	-0.931	62.418	-5.185	-5.185	0.000	0.000	0.000	0.000
204	A	205	ILE	0	0.010	0.007	59.000	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	206	GLU	-1	-0.940	-0.971	62.670	-4.971	-4.971	0.000	0.000	0.000	0.000
206	A	207	THR	0	-0.002	0.000	64.998	0.007	0.007	0.000	0.000	0.000	0.000
207	A	208	ILE	0	0.002	-0.002	62.450	0.024	0.024	0.000	0.000	0.000	0.000
208	A	209	ARG	1	0.909	0.958	56.671	5.535	5.535	0.000	0.000	0.000	0.000
209	A	210	GLN	0	-0.015	-0.008	62.643	-0.089	-0.089	0.000	0.000	0.000	0.000
210	A	211	LEU	0	-0.038	-0.006	65.782	0.032	0.032	0.000	0.000	0.000	0.000
211	A	212	ALA	0	-0.003	0.003	61.725	0.015	0.015	0.000	0.000	0.000	0.000
212	A	213	SER	0	-0.039	-0.036	63.015	-0.009	-0.009	0.000	0.000	0.000	0.000
213	A	214	ASP	-1	-0.885	-0.904	56.730	-5.742	-5.742	0.000	0.000	0.000	0.000
214	A	215	GLY	0	-0.031	-0.033	56.965	-0.097	-0.097	0.000	0.000	0.000	0.000
215	A	216	VAL	0	-0.009	0.003	57.283	0.043	0.043	0.000	0.000	0.000	0.000
216	A	217	TYR	0	-0.023	-0.016	52.358	-0.137	-0.137	0.000	0.000	0.000	0.000
217	A	218	GLN	0	-0.006	-0.004	51.867	0.056	0.056	0.000	0.000	0.000	0.000
218	A	219	SER	0	0.049	0.026	48.857	-0.179	-0.179	0.000	0.000	0.000	0.000
219	A	220	ASN	0	-0.042	-0.037	46.895	0.168	0.168	0.000	0.000	0.000	0.000
220	A	221	ARG	1	0.795	0.893	42.517	7.223	7.223	0.000	0.000	0.000	0.000
221	A	222	LEU	0	0.039	0.048	48.369	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	223	ARG	1	0.951	0.976	52.011	5.899	5.899	0.000	0.000	0.000	0.000
223	A	224	GLY	0	0.022	-0.013	54.118	0.092	0.092	0.000	0.000	0.000	0.000
224	A	225	GLU	-1	-0.863	-0.917	55.506	-5.232	-5.232	0.000	0.000	0.000	0.000
225	A	226	SER	0	0.032	0.025	57.832	0.049	0.049	0.000	0.000	0.000	0.000
226	A	227	GLY	0	-0.031	-0.025	57.554	-0.105	-0.105	0.000	0.000	0.000	0.000
227	A	228	VAL	0	-0.002	0.005	55.860	0.046	0.046	0.000	0.000	0.000	0.000
228	A	229	VAL	0	-0.038	-0.018	58.724	-0.035	-0.035	0.000	0.000	0.000	0.000
229	A	230	VAL	0	0.047	0.027	56.065	0.008	0.008	0.000	0.000	0.000	0.000
230	A	231	SER	0	-0.004	-0.003	59.556	0.057	0.057	0.000	0.000	0.000	0.000
231	A	232	THR	0	-0.067	-0.042	56.051	-0.026	-0.026	0.000	0.000	0.000	0.000
232	A	233	GLY	0	-0.011	0.004	55.935	-0.090	-0.090	0.000	0.000	0.000	0.000
233	A	234	ARG	1	0.815	0.877	51.549	6.099	6.099	0.000	0.000	0.000	0.000
234	A	235	GLU	-1	-0.865	-0.919	55.346	-5.792	-5.792	0.000	0.000	0.000	0.000
235	A	236	ASN	0	0.041	0.043	57.392	0.155	0.155	0.000	0.000	0.000	0.000
236	A	237	MET	0	-0.028	-0.028	53.775	-0.014	-0.014	0.000	0.000	0.000	0.000
237	A	238	ASP	-1	-0.753	-0.869	50.460	-6.165	-6.165	0.000	0.000	0.000	0.000
238	A	239	LEU	0	0.002	0.010	45.431	-0.050	-0.050	0.000	0.000	0.000	0.000
239	A	240	ALA	0	-0.014	-0.012	45.427	-0.067	-0.067	0.000	0.000	0.000	0.000
240	A	241	VAL	0	0.046	0.025	40.015	-0.109	-0.109	0.000	0.000	0.000	0.000
241	A	242	SER	0	-0.006	-0.015	38.383	0.097	0.097	0.000	0.000	0.000	0.000
242	A	243	MET	0	-0.063	-0.044	33.706	0.045	0.045	0.000	0.000	0.000	0.000
243	A	244	ASP	-1	-0.803	-0.877	34.941	-8.492	-8.492	0.000	0.000	0.000	0.000
244	A	245	MET	0	-0.041	-0.008	33.988	0.035	0.035	0.000	0.000	0.000	0.000
245	A	246	VAL	0	-0.013	-0.002	28.279	-0.100	-0.100	0.000	0.000	0.000	0.000
246	A	247	ALA	0	0.002	0.009	25.918	0.040	0.040	0.000	0.000	0.000	0.000
247	A	248	ALA	0	0.008	0.000	24.669	-0.208	-0.208	0.000	0.000	0.000	0.000
248	A	249	TYR	0	-0.024	-0.018	18.925	-0.165	-0.165	0.000	0.000	0.000	0.000
249	A	250	LEU	0	-0.040	-0.006	22.257	0.257	0.257	0.000	0.000	0.000	0.000
250	A	251	GLY	0	0.036	0.006	19.396	0.035	0.035	0.000	0.000	0.000	0.000
251	A	252	ALA	0	0.020	0.021	14.565	-0.380	-0.380	0.000	0.000	0.000	0.000
252	A	253	SER	0	-0.035	-0.042	16.627	0.995	0.995	0.000	0.000	0.000	0.000
253	A	254	ARG	1	0.870	0.935	17.072	15.449	15.449	0.000	0.000	0.000	0.000
254	A	255	MET	0	0.065	0.046	11.712	-0.279	-0.279	0.000	0.000	0.000	0.000
255	A	256	ASN	0	-0.016	-0.015	14.469	0.166	0.166	0.000	0.000	0.000	0.000
256	A	257	HIS	1	0.982	0.999	13.249	19.535	19.535	0.000	0.000	0.000	0.000
257	A	258	PRO	0	-0.041	0.005	17.827	0.580	0.580	0.000	0.000	0.000	0.000
258	A	259	PHE	0	0.062	0.014	19.875	-0.568	-0.568	0.000	0.000	0.000	0.000
259	A	260	ARG	1	0.844	0.902	23.518	11.337	11.337	0.000	0.000	0.000	0.000
260	A	261	VAL	0	-0.012	0.012	27.216	-0.230	-0.230	0.000	0.000	0.000	0.000
261	A	262	LEU	0	-0.029	-0.019	28.749	0.083	0.083	0.000	0.000	0.000	0.000
262	A	263	GLU	-1	-0.791	-0.907	32.028	-8.673	-8.673	0.000	0.000	0.000	0.000
263	A	264	ALA	0	-0.007	-0.006	35.819	0.015	0.015	0.000	0.000	0.000	0.000
264	A	265	LEU	0	0.015	0.012	38.464	0.081	0.081	0.000	0.000	0.000	0.000
265	A	266	LEU	0	0.020	0.009	42.119	-0.006	-0.006	0.000	0.000	0.000	0.000
266	A	267	LEU	0	0.007	0.007	45.459	0.050	0.050	0.000	0.000	0.000	0.000
267	A	268	ARG	1	0.844	0.925	48.838	6.407	6.407	0.000	0.000	0.000	0.000
268	A	269	ILE	0	0.022	-0.007	51.630	0.033	0.033	0.000	0.000	0.000	0.000
269	A	270	LYS	1	0.804	0.898	54.243	5.913	5.913	0.000	0.000	0.000	0.000
270	A	271	HIS	1	0.926	0.966	57.238	5.219	5.219	0.000	0.000	0.000	0.000
271	A	272	PRO	0	-0.006	-0.009	59.116	0.018	0.018	0.000	0.000	0.000	0.000
272	A	273	ASP	-1	-0.788	-0.884	60.816	-4.895	-4.895	0.000	0.000	0.000	0.000
273	A	274	ALA	0	-0.080	-0.032	60.315	0.047	0.047	0.000	0.000	0.000	0.000
274	A	275	ILE	0	0.003	-0.008	57.863	-0.095	-0.095	0.000	0.000	0.000	0.000
275	A	276	CYS	0	-0.022	-0.005	60.970	0.127	0.127	0.000	0.000	0.000	0.000
276	A	277	THR	0	-0.061	-0.036	60.137	-0.108	-0.108	0.000	0.000	0.000	0.000
277	A	278	LEU	-1	-0.889	-0.928	61.687	-5.085	-5.085	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:2:PRO)