FMO DATABASE

FMODB ID: 6R39Z

Calculation Name: 2VV5-A-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2VV5

Chain ID: A

ChEMBL ID:

UniProt ID: P0C0S1

Base Structure: X-ray

Registration Date: 2025-10-12

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	256
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230712

Total energy (hartree)

FMO2-HF: Electronic energy	-2459336.13948
FMO2-HF: Nuclear repulsion	2363194.11326
FMO2-HF: Total energy	-96142.02622
FMO2-MP2: Total energy	-96425.349358

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:25:LEU)

Summations of interaction energy for fragment #1(A:25: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.
76.325	80.34	0.189	-1.525	-2.679	-0.004

Interaction energy analysis for fragmet #1(A:25:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.901 / q_NPA : 0.933

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	27	TYR	0	0.066	0.045	3.825	4.249	7.308	-0.010	-1.239	-1.809	-0.003
4	A	28	ALA	0	0.013	0.007	2.723	5.422	6.244	0.200	-0.272	-0.751	-0.001
5	A	29	VAL	0	0.018	0.013	4.580	4.772	4.906	-0.001	-0.014	-0.119	0.000
6	A	30	ASN	0	-0.034	-0.036	7.851	1.815	1.815	0.000	0.000	0.000	0.000
7	A	31	ILE	0	0.038	0.027	7.273	2.693	2.693	0.000	0.000	0.000	0.000
8	A	32	VAL	0	0.022	0.011	9.432	2.255	2.255	0.000	0.000	0.000	0.000
9	A	33	ALA	0	0.002	0.002	11.814	1.969	1.969	0.000	0.000	0.000	0.000
10	A	34	ALA	0	0.010	0.008	13.146	1.643	1.643	0.000	0.000	0.000	0.000
11	A	35	LEU	0	0.006	0.000	13.828	1.443	1.443	0.000	0.000	0.000	0.000
12	A	36	ALA	0	0.003	0.009	15.966	1.191	1.191	0.000	0.000	0.000	0.000
13	A	37	ILE	0	-0.009	-0.005	17.722	1.024	1.024	0.000	0.000	0.000	0.000
14	A	38	ILE	0	0.024	0.003	17.857	0.940	0.940	0.000	0.000	0.000	0.000
15	A	39	ILE	0	-0.006	0.001	19.252	0.833	0.833	0.000	0.000	0.000	0.000
16	A	40	VAL	0	0.010	0.002	22.032	0.716	0.716	0.000	0.000	0.000	0.000
17	A	41	GLY	0	0.050	0.015	23.365	0.605	0.605	0.000	0.000	0.000	0.000
18	A	42	LEU	0	-0.010	-0.017	23.638	0.654	0.654	0.000	0.000	0.000	0.000
19	A	43	ILE	0	-0.026	-0.010	26.138	0.557	0.557	0.000	0.000	0.000	0.000
20	A	44	ILE	0	0.009	0.008	27.618	0.474	0.474	0.000	0.000	0.000	0.000
21	A	45	ALA	0	0.034	0.022	29.078	0.408	0.408	0.000	0.000	0.000	0.000
22	A	46	ARG	1	0.917	0.979	30.212	10.407	10.407	0.000	0.000	0.000	0.000
23	A	47	MET	0	-0.004	0.002	32.475	0.223	0.223	0.000	0.000	0.000	0.000
24	A	48	ILE	0	0.031	0.020	32.598	0.306	0.306	0.000	0.000	0.000	0.000
25	A	49	SER	0	-0.038	-0.042	34.452	0.289	0.289	0.000	0.000	0.000	0.000
26	A	50	ASN	0	0.019	0.018	36.751	0.311	0.311	0.000	0.000	0.000	0.000
27	A	51	ALA	0	-0.015	-0.004	38.149	0.256	0.256	0.000	0.000	0.000	0.000
28	A	52	VAL	0	-0.012	0.004	38.999	0.210	0.210	0.000	0.000	0.000	0.000
29	A	53	ASN	0	0.022	-0.016	41.222	0.126	0.126	0.000	0.000	0.000	0.000
30	A	54	ARG	1	0.959	0.985	42.704	6.980	6.980	0.000	0.000	0.000	0.000
31	A	55	LEU	0	0.008	0.013	44.141	0.198	0.198	0.000	0.000	0.000	0.000
32	A	56	MET	0	-0.011	0.001	43.935	0.181	0.181	0.000	0.000	0.000	0.000
33	A	57	ILE	0	0.038	0.014	46.133	0.181	0.181	0.000	0.000	0.000	0.000
34	A	58	SER	0	-0.124	-0.064	48.659	0.137	0.137	0.000	0.000	0.000	0.000
35	A	59	ARG	1	0.905	0.962	50.174	6.327	6.327	0.000	0.000	0.000	0.000
36	A	60	LYS	1	0.976	0.975	51.719	5.656	5.656	0.000	0.000	0.000	0.000
37	A	61	ILE	0	-0.073	-0.029	47.589	-0.038	-0.038	0.000	0.000	0.000	0.000
38	A	62	ASP	-1	-0.724	-0.865	50.489	-6.018	-6.018	0.000	0.000	0.000	0.000
39	A	63	ALA	0	0.004	0.014	48.679	-0.143	-0.143	0.000	0.000	0.000	0.000
40	A	64	THR	0	0.015	-0.007	46.945	-0.169	-0.169	0.000	0.000	0.000	0.000
41	A	65	VAL	0	-0.021	-0.012	45.949	-0.168	-0.168	0.000	0.000	0.000	0.000
42	A	66	ALA	0	-0.001	-0.002	45.283	-0.155	-0.155	0.000	0.000	0.000	0.000
43	A	67	ASP	-1	-0.839	-0.920	42.250	-7.377	-7.377	0.000	0.000	0.000	0.000
44	A	68	PHE	0	-0.033	-0.010	41.022	-0.243	-0.243	0.000	0.000	0.000	0.000
45	A	69	LEU	0	0.022	0.000	40.736	-0.196	-0.196	0.000	0.000	0.000	0.000
46	A	70	SER	0	-0.029	-0.016	39.178	-0.282	-0.282	0.000	0.000	0.000	0.000
47	A	71	ALA	0	-0.006	-0.012	36.870	-0.308	-0.308	0.000	0.000	0.000	0.000
48	A	72	LEU	0	0.000	0.004	35.753	-0.306	-0.306	0.000	0.000	0.000	0.000
49	A	73	VAL	0	0.006	0.010	35.243	-0.270	-0.270	0.000	0.000	0.000	0.000
50	A	74	ARG	1	0.915	0.961	32.626	8.849	8.849	0.000	0.000	0.000	0.000
51	A	75	TYR	0	-0.007	-0.028	31.281	-0.437	-0.437	0.000	0.000	0.000	0.000
52	A	76	GLY	0	0.054	0.037	30.463	-0.302	-0.302	0.000	0.000	0.000	0.000
53	A	77	ILE	0	0.016	0.008	28.547	-0.356	-0.356	0.000	0.000	0.000	0.000
54	A	78	ILE	0	-0.003	0.007	26.440	-0.479	-0.479	0.000	0.000	0.000	0.000
55	A	79	ALA	0	0.024	0.026	25.539	-0.518	-0.518	0.000	0.000	0.000	0.000
56	A	80	PHE	0	0.009	-0.004	25.504	-0.419	-0.419	0.000	0.000	0.000	0.000
57	A	81	THR	0	-0.048	-0.021	22.183	-0.535	-0.535	0.000	0.000	0.000	0.000
58	A	82	LEU	0	-0.007	-0.003	21.122	-0.791	-0.791	0.000	0.000	0.000	0.000
59	A	83	ILE	0	0.003	0.004	20.568	-0.704	-0.704	0.000	0.000	0.000	0.000
60	A	84	ALA	0	-0.010	-0.003	20.695	-0.597	-0.597	0.000	0.000	0.000	0.000
61	A	85	ALA	0	-0.017	-0.014	17.556	-0.885	-0.885	0.000	0.000	0.000	0.000
62	A	86	LEU	0	0.020	-0.002	15.963	-1.275	-1.275	0.000	0.000	0.000	0.000
63	A	87	GLY	0	0.031	0.026	16.003	-0.746	-0.746	0.000	0.000	0.000	0.000
64	A	88	ARG	1	0.895	0.950	13.956	16.194	16.194	0.000	0.000	0.000	0.000
65	A	89	VAL	0	-0.021	-0.008	10.382	-2.058	-2.058	0.000	0.000	0.000	0.000
66	A	90	GLY	0	0.040	0.033	12.582	-0.309	-0.309	0.000	0.000	0.000	0.000
67	A	91	VAL	0	-0.018	-0.012	14.445	0.666	0.666	0.000	0.000	0.000	0.000
68	A	92	GLN	0	0.025	0.008	17.220	0.417	0.417	0.000	0.000	0.000	0.000
69	A	93	THR	0	-0.010	0.005	19.880	0.754	0.754	0.000	0.000	0.000	0.000
70	A	94	ALA	0	0.009	-0.014	22.374	0.344	0.344	0.000	0.000	0.000	0.000
71	A	95	SER	0	0.033	0.019	20.765	0.444	0.444	0.000	0.000	0.000	0.000
72	A	96	VAL	0	0.021	0.013	20.979	0.321	0.321	0.000	0.000	0.000	0.000
73	A	97	ILE	0	0.009	0.002	23.875	0.348	0.348	0.000	0.000	0.000	0.000
74	A	98	ALA	0	0.020	0.021	27.119	0.382	0.382	0.000	0.000	0.000	0.000
75	A	99	VAL	0	-0.005	-0.002	23.708	0.299	0.299	0.000	0.000	0.000	0.000
76	A	100	LEU	0	-0.006	-0.011	25.126	0.254	0.254	0.000	0.000	0.000	0.000
77	A	101	GLY	0	0.019	0.022	28.205	0.328	0.328	0.000	0.000	0.000	0.000
78	A	102	ALA	0	-0.002	-0.002	29.882	0.331	0.331	0.000	0.000	0.000	0.000
79	A	103	ALA	0	0.003	-0.003	28.915	0.254	0.254	0.000	0.000	0.000	0.000
80	A	104	GLY	0	0.004	-0.003	31.033	0.232	0.232	0.000	0.000	0.000	0.000
81	A	105	LEU	0	0.001	0.006	33.481	0.281	0.281	0.000	0.000	0.000	0.000
82	A	106	VAL	0	0.005	0.000	33.548	0.261	0.261	0.000	0.000	0.000	0.000
83	A	107	VAL	0	-0.002	-0.004	33.430	0.210	0.210	0.000	0.000	0.000	0.000
84	A	108	GLY	0	0.004	-0.001	36.235	0.222	0.222	0.000	0.000	0.000	0.000
85	A	109	LEU	0	-0.025	-0.022	39.024	0.237	0.237	0.000	0.000	0.000	0.000
86	A	110	ALA	0	-0.018	0.003	38.338	0.179	0.179	0.000	0.000	0.000	0.000
87	A	111	LEU	0	-0.018	0.003	38.679	0.154	0.154	0.000	0.000	0.000	0.000
88	A	112	GLN	0	0.034	0.016	41.878	0.141	0.141	0.000	0.000	0.000	0.000
89	A	113	GLY	0	0.018	0.009	44.408	0.110	0.110	0.000	0.000	0.000	0.000
90	A	114	SER	0	-0.015	-0.019	44.401	0.161	0.161	0.000	0.000	0.000	0.000
91	A	115	LEU	0	0.009	0.003	42.830	0.060	0.060	0.000	0.000	0.000	0.000
92	A	116	SER	0	-0.018	-0.003	45.869	0.115	0.115	0.000	0.000	0.000	0.000
93	A	117	ASN	0	0.025	0.010	49.373	0.215	0.215	0.000	0.000	0.000	0.000
94	A	118	LEU	0	0.030	0.031	45.082	0.089	0.089	0.000	0.000	0.000	0.000
95	A	119	ALA	0	-0.001	-0.001	48.919	0.075	0.075	0.000	0.000	0.000	0.000
96	A	120	ALA	0	0.010	0.005	50.393	0.103	0.103	0.000	0.000	0.000	0.000
97	A	121	GLY	0	0.032	0.010	52.485	0.118	0.118	0.000	0.000	0.000	0.000
98	A	122	VAL	0	-0.010	-0.013	49.907	0.088	0.088	0.000	0.000	0.000	0.000
99	A	123	LEU	0	0.003	0.001	53.164	0.107	0.107	0.000	0.000	0.000	0.000
100	A	124	LEU	0	0.012	0.007	56.048	0.118	0.118	0.000	0.000	0.000	0.000
101	A	125	VAL	0	0.003	0.000	54.569	0.112	0.112	0.000	0.000	0.000	0.000
102	A	126	MET	0	-0.069	-0.028	55.076	0.020	0.020	0.000	0.000	0.000	0.000
103	A	127	PHE	0	-0.009	-0.006	57.194	0.045	0.045	0.000	0.000	0.000	0.000
104	A	128	ARG	1	0.816	0.924	58.937	5.366	5.366	0.000	0.000	0.000	0.000
105	A	129	PRO	0	0.002	0.014	61.819	0.093	0.093	0.000	0.000	0.000	0.000
106	A	130	PHE	0	0.060	0.017	60.926	0.099	0.099	0.000	0.000	0.000	0.000
107	A	131	ARG	1	0.878	0.945	63.689	4.669	4.669	0.000	0.000	0.000	0.000
108	A	132	ALA	0	0.010	-0.002	62.657	0.043	0.043	0.000	0.000	0.000	0.000
109	A	133	GLY	0	0.005	-0.003	64.657	0.033	0.033	0.000	0.000	0.000	0.000
110	A	134	GLU	-1	-0.794	-0.893	67.780	-4.591	-4.591	0.000	0.000	0.000	0.000
111	A	135	TYR	0	-0.007	0.002	68.460	-0.073	-0.073	0.000	0.000	0.000	0.000
112	A	136	VAL	0	-0.009	-0.022	65.888	0.031	0.031	0.000	0.000	0.000	0.000
113	A	137	ASP	-1	-0.805	-0.908	68.545	-4.594	-4.594	0.000	0.000	0.000	0.000
114	A	138	LEU	0	-0.031	-0.014	62.365	-0.033	-0.033	0.000	0.000	0.000	0.000
115	A	139	GLY	0	0.002	-0.001	63.984	-0.090	-0.090	0.000	0.000	0.000	0.000
116	A	140	GLY	0	-0.017	-0.018	65.522	-0.059	-0.059	0.000	0.000	0.000	0.000
117	A	141	VAL	0	-0.019	-0.003	63.941	0.034	0.034	0.000	0.000	0.000	0.000
118	A	142	ALA	0	0.025	0.006	67.160	-0.036	-0.036	0.000	0.000	0.000	0.000
119	A	143	GLY	0	0.034	-0.003	67.990	0.010	0.010	0.000	0.000	0.000	0.000
120	A	144	THR	0	-0.039	-0.009	68.206	0.017	0.017	0.000	0.000	0.000	0.000
121	A	145	VAL	0	-0.010	0.002	62.563	-0.067	-0.067	0.000	0.000	0.000	0.000
122	A	146	LEU	0	-0.050	-0.024	61.969	0.052	0.052	0.000	0.000	0.000	0.000
123	A	147	SER	0	-0.001	-0.029	57.766	0.018	0.018	0.000	0.000	0.000	0.000
124	A	148	VAL	0	0.014	0.023	55.478	0.002	0.002	0.000	0.000	0.000	0.000
125	A	149	GLN	0	-0.026	-0.014	52.437	-0.018	-0.018	0.000	0.000	0.000	0.000
126	A	150	ILE	0	0.006	-0.002	45.623	0.029	0.029	0.000	0.000	0.000	0.000
127	A	151	PHE	0	0.021	-0.001	44.619	-0.049	-0.049	0.000	0.000	0.000	0.000
128	A	152	SER	0	0.013	0.000	50.826	0.068	0.068	0.000	0.000	0.000	0.000
129	A	153	THR	0	0.018	0.022	54.408	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	154	THR	0	0.001	0.014	57.916	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	155	MET	0	0.002	0.013	59.942	0.050	0.050	0.000	0.000	0.000	0.000
132	A	156	ARG	1	0.970	0.986	63.759	4.648	4.648	0.000	0.000	0.000	0.000
133	A	157	THR	0	-0.001	0.001	66.626	0.066	0.066	0.000	0.000	0.000	0.000
134	A	158	ALA	0	0.031	-0.001	69.332	0.000	0.000	0.000	0.000	0.000	0.000
135	A	159	ASP	-1	-0.840	-0.887	71.853	-4.398	-4.398	0.000	0.000	0.000	0.000
136	A	160	GLY	0	0.014	0.010	69.865	0.006	0.006	0.000	0.000	0.000	0.000
137	A	161	LYS	1	0.858	0.912	66.445	4.410	4.410	0.000	0.000	0.000	0.000
138	A	162	ILE	0	-0.015	-0.007	60.980	0.014	0.014	0.000	0.000	0.000	0.000
139	A	163	ILE	0	0.010	0.004	61.566	-0.013	-0.013	0.000	0.000	0.000	0.000
140	A	164	VAL	0	0.002	0.002	55.457	-0.008	-0.008	0.000	0.000	0.000	0.000
141	A	165	ILE	0	0.014	0.006	58.346	-0.011	-0.011	0.000	0.000	0.000	0.000
142	A	166	PRO	0	0.014	-0.001	53.439	-0.051	-0.051	0.000	0.000	0.000	0.000
143	A	167	ASN	0	0.021	0.003	52.833	0.178	0.178	0.000	0.000	0.000	0.000
144	A	168	GLY	0	0.026	0.005	53.962	0.063	0.063	0.000	0.000	0.000	0.000
145	A	169	LYS	1	0.858	0.940	54.803	5.160	5.160	0.000	0.000	0.000	0.000
146	A	170	ILE	0	-0.033	-0.011	57.979	0.092	0.092	0.000	0.000	0.000	0.000
147	A	171	ILE	0	-0.020	-0.018	55.529	0.068	0.068	0.000	0.000	0.000	0.000
148	A	172	ALA	0	-0.027	-0.001	57.236	0.024	0.024	0.000	0.000	0.000	0.000
149	A	173	GLY	0	0.018	0.016	59.308	0.038	0.038	0.000	0.000	0.000	0.000
150	A	174	ASN	0	-0.031	-0.017	62.753	-0.033	-0.033	0.000	0.000	0.000	0.000
151	A	175	ILE	0	-0.013	-0.003	62.189	-0.016	-0.016	0.000	0.000	0.000	0.000
152	A	176	ILE	0	0.003	0.011	66.559	0.047	0.047	0.000	0.000	0.000	0.000
153	A	177	ASN	0	-0.040	-0.045	68.392	0.026	0.026	0.000	0.000	0.000	0.000
154	A	178	PHE	0	-0.009	-0.009	70.909	0.053	0.053	0.000	0.000	0.000	0.000
155	A	179	SER	0	-0.007	-0.001	72.031	0.072	0.072	0.000	0.000	0.000	0.000
156	A	180	ARG	1	0.886	0.950	67.665	4.640	4.640	0.000	0.000	0.000	0.000
157	A	181	GLU	-1	-0.904	-0.931	72.974	-4.135	-4.135	0.000	0.000	0.000	0.000
158	A	182	PRO	0	-0.014	-0.007	76.473	0.016	0.016	0.000	0.000	0.000	0.000
159	A	183	VAL	0	0.009	0.005	78.921	0.043	0.043	0.000	0.000	0.000	0.000
160	A	184	ARG	1	0.904	0.945	77.575	4.042	4.042	0.000	0.000	0.000	0.000
161	A	185	ARG	1	0.857	0.928	82.411	3.754	3.754	0.000	0.000	0.000	0.000
162	A	186	ASN	0	0.008	0.000	84.410	-0.064	-0.064	0.000	0.000	0.000	0.000
163	A	187	GLU	-1	-0.850	-0.926	86.838	-3.643	-3.643	0.000	0.000	0.000	0.000
164	A	188	PHE	0	-0.010	0.003	88.306	-0.023	-0.023	0.000	0.000	0.000	0.000
165	A	189	ILE	0	0.009	0.001	89.808	0.019	0.019	0.000	0.000	0.000	0.000
166	A	190	ILE	0	-0.010	-0.003	92.809	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	191	GLY	0	0.024	0.025	96.232	0.014	0.014	0.000	0.000	0.000	0.000
168	A	192	VAL	0	-0.026	-0.025	98.191	0.006	0.006	0.000	0.000	0.000	0.000
169	A	193	ALA	0	0.054	0.024	102.008	-0.011	-0.011	0.000	0.000	0.000	0.000
170	A	194	TYR	0	-0.012	-0.039	101.386	0.012	0.012	0.000	0.000	0.000	0.000
171	A	195	ASP	-1	-0.929	-0.951	106.332	-2.935	-2.935	0.000	0.000	0.000	0.000
172	A	196	SER	0	-0.045	-0.031	105.986	0.020	0.020	0.000	0.000	0.000	0.000
173	A	197	ASP	-1	-0.836	-0.910	108.008	-2.934	-2.934	0.000	0.000	0.000	0.000
174	A	198	ILE	0	0.016	-0.010	104.638	-0.033	-0.033	0.000	0.000	0.000	0.000
175	A	199	ASP	-1	-0.848	-0.930	105.465	-3.026	-3.026	0.000	0.000	0.000	0.000
176	A	200	GLN	0	-0.016	-0.013	106.920	-0.024	-0.024	0.000	0.000	0.000	0.000
177	A	201	VAL	0	0.026	0.018	101.928	-0.021	-0.021	0.000	0.000	0.000	0.000
178	A	202	LYS	1	0.845	0.921	101.778	3.046	3.046	0.000	0.000	0.000	0.000
179	A	203	GLN	0	0.046	0.039	102.658	-0.048	-0.048	0.000	0.000	0.000	0.000
180	A	204	ILE	0	0.004	0.011	102.679	-0.011	-0.011	0.000	0.000	0.000	0.000
181	A	205	LEU	0	0.014	0.005	97.993	-0.026	-0.026	0.000	0.000	0.000	0.000
182	A	206	THR	0	-0.027	-0.031	99.311	-0.040	-0.040	0.000	0.000	0.000	0.000
183	A	207	ASN	0	-0.037	-0.035	100.484	-0.017	-0.017	0.000	0.000	0.000	0.000
184	A	208	ILE	0	-0.023	0.020	97.216	-0.011	-0.011	0.000	0.000	0.000	0.000
185	A	209	ILE	0	-0.013	-0.012	95.216	-0.024	-0.024	0.000	0.000	0.000	0.000
186	A	210	GLN	0	-0.003	-0.004	96.665	-0.050	-0.050	0.000	0.000	0.000	0.000
187	A	211	SER	0	-0.043	-0.036	99.079	-0.009	-0.009	0.000	0.000	0.000	0.000
188	A	212	GLU	-1	-0.780	-0.841	93.295	-3.463	-3.463	0.000	0.000	0.000	0.000
189	A	213	ASP	-1	-0.885	-0.945	94.423	-3.347	-3.347	0.000	0.000	0.000	0.000
190	A	214	ARG	1	0.681	0.797	89.124	3.510	3.510	0.000	0.000	0.000	0.000
191	A	215	ILE	0	-0.038	-0.009	89.541	-0.050	-0.050	0.000	0.000	0.000	0.000
192	A	216	LEU	0	-0.016	-0.014	86.873	0.018	0.018	0.000	0.000	0.000	0.000
193	A	217	LYS	1	0.839	0.910	90.902	3.357	3.357	0.000	0.000	0.000	0.000
194	A	218	ASP	-1	-0.903	-0.939	90.291	-3.542	-3.542	0.000	0.000	0.000	0.000
195	A	219	ARG	1	0.907	0.961	82.829	3.776	3.776	0.000	0.000	0.000	0.000
196	A	220	GLU	-1	-0.836	-0.907	88.556	-3.592	-3.592	0.000	0.000	0.000	0.000
197	A	221	MET	0	0.063	0.021	91.242	-0.020	-0.020	0.000	0.000	0.000	0.000
198	A	222	THR	0	-0.075	-0.041	92.060	0.053	0.053	0.000	0.000	0.000	0.000
199	A	223	VAL	0	0.036	0.034	94.632	-0.024	-0.024	0.000	0.000	0.000	0.000
200	A	224	ARG	1	0.903	0.941	96.652	3.298	3.298	0.000	0.000	0.000	0.000
201	A	225	LEU	0	0.022	0.031	97.691	-0.021	-0.021	0.000	0.000	0.000	0.000
202	A	226	ASN	0	-0.084	-0.046	92.490	-0.019	-0.019	0.000	0.000	0.000	0.000
203	A	227	GLU	-1	-0.882	-0.933	94.076	-3.448	-3.448	0.000	0.000	0.000	0.000
204	A	228	LEU	0	-0.017	0.005	97.109	0.024	0.024	0.000	0.000	0.000	0.000
205	A	229	GLY	0	0.070	0.042	97.266	-0.019	-0.019	0.000	0.000	0.000	0.000
206	A	230	ALA	0	-0.010	-0.009	96.821	0.035	0.035	0.000	0.000	0.000	0.000
207	A	231	SER	0	-0.028	-0.022	98.719	0.026	0.026	0.000	0.000	0.000	0.000
208	A	232	SER	0	-0.028	-0.016	97.921	0.018	0.018	0.000	0.000	0.000	0.000
209	A	233	ILE	0	-0.007	0.025	100.064	-0.021	-0.021	0.000	0.000	0.000	0.000
210	A	234	ASN	0	0.002	0.000	94.934	0.023	0.023	0.000	0.000	0.000	0.000
211	A	235	PHE	0	0.053	0.007	97.569	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	236	VAL	0	-0.039	-0.013	91.402	-0.032	-0.032	0.000	0.000	0.000	0.000
213	A	237	VAL	0	0.032	0.010	93.270	0.034	0.034	0.000	0.000	0.000	0.000
214	A	238	ARG	1	0.777	0.874	89.011	3.547	3.547	0.000	0.000	0.000	0.000
215	A	239	VAL	0	0.043	0.022	89.714	0.028	0.028	0.000	0.000	0.000	0.000
216	A	240	TRP	0	-0.047	-0.020	82.355	-0.074	-0.074	0.000	0.000	0.000	0.000
217	A	241	SER	0	0.069	0.030	86.037	0.047	0.047	0.000	0.000	0.000	0.000
218	A	242	ASN	0	0.009	-0.006	83.032	-0.068	-0.068	0.000	0.000	0.000	0.000
219	A	243	SER	0	-0.047	-0.039	77.757	0.013	0.013	0.000	0.000	0.000	0.000
220	A	244	GLY	0	-0.038	-0.017	80.551	-0.017	-0.017	0.000	0.000	0.000	0.000
221	A	245	ASP	-1	-0.819	-0.909	81.279	-3.716	-3.716	0.000	0.000	0.000	0.000
222	A	246	LEU	0	-0.064	-0.012	81.766	0.028	0.028	0.000	0.000	0.000	0.000
223	A	247	GLN	0	0.023	0.009	82.041	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	248	ASN	0	-0.009	-0.005	84.245	-0.013	-0.013	0.000	0.000	0.000	0.000
225	A	249	VAL	0	0.049	0.027	87.145	0.041	0.041	0.000	0.000	0.000	0.000
226	A	250	TYR	0	-0.037	-0.011	86.864	0.045	0.045	0.000	0.000	0.000	0.000
227	A	251	TRP	0	0.009	-0.014	83.174	0.024	0.024	0.000	0.000	0.000	0.000
228	A	252	ASP	-1	-0.804	-0.885	90.004	-3.485	-3.485	0.000	0.000	0.000	0.000
229	A	253	VAL	0	-0.006	-0.007	92.343	0.052	0.052	0.000	0.000	0.000	0.000
230	A	254	LEU	0	0.007	0.008	91.054	0.038	0.038	0.000	0.000	0.000	0.000
231	A	255	GLU	-1	-0.843	-0.899	93.955	-3.306	-3.306	0.000	0.000	0.000	0.000
232	A	256	ARG	1	0.799	0.895	95.854	3.251	3.251	0.000	0.000	0.000	0.000
233	A	257	ILE	0	0.021	0.000	95.443	0.040	0.040	0.000	0.000	0.000	0.000
234	A	258	LYS	1	0.800	0.892	97.690	3.211	3.211	0.000	0.000	0.000	0.000
235	A	259	ARG	1	0.806	0.873	98.114	3.270	3.270	0.000	0.000	0.000	0.000
236	A	260	GLU	-1	-0.829	-0.918	101.883	-3.072	-3.072	0.000	0.000	0.000	0.000
237	A	261	PHE	0	0.001	-0.012	101.050	0.027	0.027	0.000	0.000	0.000	0.000
238	A	262	ASP	-1	-0.802	-0.879	103.434	-3.092	-3.092	0.000	0.000	0.000	0.000
239	A	263	ALA	0	-0.049	-0.024	105.611	0.034	0.034	0.000	0.000	0.000	0.000
240	A	264	ALA	0	-0.038	-0.012	107.176	0.032	0.032	0.000	0.000	0.000	0.000
241	A	265	GLY	0	-0.018	0.000	108.557	0.024	0.024	0.000	0.000	0.000	0.000
242	A	266	ILE	0	-0.044	-0.020	104.337	0.005	0.005	0.000	0.000	0.000	0.000
243	A	267	SER	0	0.010	0.005	104.980	-0.034	-0.034	0.000	0.000	0.000	0.000
244	A	268	PHE	0	0.005	-0.002	98.906	-0.018	-0.018	0.000	0.000	0.000	0.000
245	A	269	PRO	0	-0.049	0.000	100.395	0.012	0.012	0.000	0.000	0.000	0.000
246	A	270	TYR	0	0.014	-0.001	99.789	-0.046	-0.046	0.000	0.000	0.000	0.000
247	A	271	PRO	0	-0.012	-0.018	97.442	0.018	0.018	0.000	0.000	0.000	0.000
248	A	272	GLN	0	-0.023	-0.013	100.142	0.050	0.050	0.000	0.000	0.000	0.000
249	A	273	MET	0	-0.025	-0.023	100.947	-0.027	-0.027	0.000	0.000	0.000	0.000
250	A	274	ASP	-1	-0.862	-0.911	104.669	-2.949	-2.949	0.000	0.000	0.000	0.000
251	A	275	VAL	0	-0.066	-0.040	106.506	-0.008	-0.008	0.000	0.000	0.000	0.000
252	A	276	ASN	0	-0.025	-0.010	108.719	0.053	0.053	0.000	0.000	0.000	0.000
253	A	277	PHE	0	-0.023	-0.018	110.813	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	278	LYS	1	0.955	0.972	110.937	2.897	2.897	0.000	0.000	0.000	0.000
255	A	279	ARG	1	0.919	0.964	114.039	2.710	2.710	0.000	0.000	0.000	0.000
256	A	280	VAL	-1	-0.889	-0.930	112.743	-2.760	-2.760	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:25:LEU)