FMO DATABASE

FMODB ID: 928V2

Calculation Name: 4EHY-A-Xray549

Preferred Name:

Target Type:

Ligand Name: adenosine-5'-diphosphate

Ligand 3-letter code: ADP

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4EHY

Chain ID: A

ChEMBL ID:

UniProt ID: O67572

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	306
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4869300.443674
FMO2-HF: Nuclear repulsion	4746292.22349
FMO2-HF: Total energy	-123008.220184
FMO2-MP2: Total energy	-123373.025305

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:9:PHE)

Summations of interaction energy for fragment #1(A:9:PHE)

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.
163.807	169.217	1.87	-2.307	-4.972	-0.01

Interaction energy analysis for fragmet #1(A:9:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.932 / q_NPA : 0.953

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	11	TYR	0	0.080	0.042	3.262	3.276	5.678	-0.002	-1.019	-1.381	-0.002
4	A	12	LEU	0	-0.031	-0.008	2.567	5.051	6.824	0.664	-0.705	-1.732	-0.004
5	A	13	TYR	0	-0.017	-0.019	4.488	6.334	6.588	-0.001	-0.045	-0.207	0.000
158	A	166	PRO	0	-0.042	-0.051	2.528	-6.741	-5.760	1.209	-0.538	-1.652	-0.004
6	A	14	GLU	-1	-0.884	-0.952	6.100	-25.184	-25.184	0.000	0.000	0.000	0.000
7	A	15	LYS	1	0.941	0.976	7.858	30.610	30.610	0.000	0.000	0.000	0.000
8	A	16	ILE	0	0.034	0.021	7.419	3.078	3.078	0.000	0.000	0.000	0.000
9	A	17	ILE	0	0.005	0.000	10.006	2.861	2.861	0.000	0.000	0.000	0.000
10	A	18	ASN	0	0.013	-0.009	11.914	3.591	3.591	0.000	0.000	0.000	0.000
11	A	19	PHE	0	0.009	0.032	13.395	1.538	1.538	0.000	0.000	0.000	0.000
12	A	20	ARG	1	0.924	0.954	14.590	18.480	18.480	0.000	0.000	0.000	0.000
13	A	21	ASN	0	-0.011	-0.028	15.969	1.835	1.835	0.000	0.000	0.000	0.000
14	A	22	THR	0	-0.009	-0.009	17.616	1.084	1.084	0.000	0.000	0.000	0.000
15	A	23	LEU	0	0.002	0.001	18.728	0.849	0.849	0.000	0.000	0.000	0.000
16	A	24	TYR	0	-0.028	-0.027	19.211	0.813	0.813	0.000	0.000	0.000	0.000
17	A	25	ASP	-1	-0.832	-0.898	21.862	-13.664	-13.664	0.000	0.000	0.000	0.000
18	A	26	LYS	1	0.893	0.954	23.556	13.273	13.273	0.000	0.000	0.000	0.000
19	A	27	GLY	0	0.030	0.034	25.709	0.353	0.353	0.000	0.000	0.000	0.000
20	A	28	PHE	0	-0.010	-0.008	23.141	0.156	0.156	0.000	0.000	0.000	0.000
21	A	29	LEU	0	-0.034	-0.009	19.422	-0.205	-0.205	0.000	0.000	0.000	0.000
22	A	30	LYS	1	0.939	0.973	24.063	9.945	9.945	0.000	0.000	0.000	0.000
23	A	31	ILE	0	0.026	0.016	25.829	-0.247	-0.247	0.000	0.000	0.000	0.000
24	A	32	LYS	1	0.782	0.894	27.792	10.840	10.840	0.000	0.000	0.000	0.000
25	A	33	LYS	1	0.923	0.954	30.424	8.379	8.379	0.000	0.000	0.000	0.000
26	A	34	LEU	0	-0.008	0.002	32.254	0.077	0.077	0.000	0.000	0.000	0.000
27	A	35	PRO	0	0.005	-0.005	35.119	-0.030	-0.030	0.000	0.000	0.000	0.000
28	A	36	VAL	0	0.031	0.038	37.453	0.183	0.183	0.000	0.000	0.000	0.000
29	A	37	PRO	0	0.001	0.005	36.683	-0.278	-0.278	0.000	0.000	0.000	0.000
30	A	38	VAL	0	-0.041	-0.017	30.535	-0.083	-0.083	0.000	0.000	0.000	0.000
31	A	39	ILE	0	0.064	0.037	31.178	-0.149	-0.149	0.000	0.000	0.000	0.000
32	A	40	SER	0	-0.041	-0.026	25.709	-0.294	-0.294	0.000	0.000	0.000	0.000
33	A	41	VAL	0	0.048	0.034	26.541	0.042	0.042	0.000	0.000	0.000	0.000
34	A	42	GLY	0	-0.013	-0.018	22.803	-0.283	-0.283	0.000	0.000	0.000	0.000
35	A	43	ASN	0	0.044	0.026	18.537	0.648	0.648	0.000	0.000	0.000	0.000
36	A	44	LEU	0	0.042	0.029	16.691	-0.440	-0.440	0.000	0.000	0.000	0.000
37	A	45	SER	0	-0.073	-0.054	14.635	-1.174	-1.174	0.000	0.000	0.000	0.000
38	A	46	VAL	0	0.016	0.020	12.566	1.075	1.075	0.000	0.000	0.000	0.000
39	A	47	GLY	0	0.055	0.019	15.423	-0.046	-0.046	0.000	0.000	0.000	0.000
40	A	48	GLY	0	0.013	0.011	17.664	0.551	0.551	0.000	0.000	0.000	0.000
41	A	49	SER	0	-0.018	-0.036	20.749	-0.259	-0.259	0.000	0.000	0.000	0.000
42	A	50	GLY	0	0.088	0.046	22.980	0.247	0.247	0.000	0.000	0.000	0.000
43	A	51	LYS	1	0.887	0.956	20.562	14.287	14.287	0.000	0.000	0.000	0.000
44	A	52	THR	0	0.108	0.051	26.322	0.187	0.187	0.000	0.000	0.000	0.000
45	A	53	SER	0	0.021	0.013	28.603	0.267	0.267	0.000	0.000	0.000	0.000
46	A	54	PHE	0	0.038	0.007	29.355	0.267	0.267	0.000	0.000	0.000	0.000
47	A	55	VAL	0	-0.014	-0.008	28.730	0.199	0.199	0.000	0.000	0.000	0.000
48	A	56	MET	0	0.015	0.015	31.659	0.263	0.263	0.000	0.000	0.000	0.000
49	A	57	TYR	0	-0.027	-0.052	34.255	0.133	0.133	0.000	0.000	0.000	0.000
50	A	58	LEU	0	-0.024	-0.019	32.576	0.187	0.187	0.000	0.000	0.000	0.000
51	A	59	ALA	0	0.036	-0.001	35.755	0.182	0.182	0.000	0.000	0.000	0.000
52	A	60	ASP	-1	-0.863	-0.906	37.445	-7.191	-7.191	0.000	0.000	0.000	0.000
53	A	61	LEU	0	-0.043	-0.031	37.554	0.198	0.198	0.000	0.000	0.000	0.000
54	A	62	LEU	0	-0.053	-0.023	37.069	0.133	0.133	0.000	0.000	0.000	0.000
55	A	63	LYS	1	0.843	0.921	41.049	7.184	7.184	0.000	0.000	0.000	0.000
56	A	64	ASP	-1	-0.840	-0.896	43.681	-6.849	-6.849	0.000	0.000	0.000	0.000
57	A	65	LYS	1	0.824	0.918	41.934	7.041	7.041	0.000	0.000	0.000	0.000
58	A	66	ARG	1	0.921	0.962	42.826	6.820	6.820	0.000	0.000	0.000	0.000
59	A	67	VAL	0	0.016	0.014	36.747	-0.164	-0.164	0.000	0.000	0.000	0.000
60	A	68	CYS	0	-0.021	-0.005	34.606	0.074	0.074	0.000	0.000	0.000	0.000
61	A	69	ILE	0	0.010	0.004	30.627	-0.222	-0.222	0.000	0.000	0.000	0.000
62	A	70	LEU	0	-0.040	-0.012	29.385	0.003	0.003	0.000	0.000	0.000	0.000
63	A	71	SER	0	0.037	-0.016	26.687	-0.307	-0.307	0.000	0.000	0.000	0.000
64	A	72	ARG	1	0.773	0.876	18.625	14.534	14.534	0.000	0.000	0.000	0.000
65	A	73	GLY	0	0.057	0.026	24.431	0.158	0.158	0.000	0.000	0.000	0.000
66	A	74	TYR	0	-0.059	-0.045	16.120	-0.439	-0.439	0.000	0.000	0.000	0.000
67	A	75	LYS	1	0.944	0.958	18.015	15.264	15.264	0.000	0.000	0.000	0.000
68	A	76	ARG	1	0.847	0.965	22.922	10.951	10.951	0.000	0.000	0.000	0.000
69	A	77	LYS	1	0.964	0.976	26.331	9.735	9.735	0.000	0.000	0.000	0.000
70	A	78	SER	0	0.015	-0.003	28.048	0.294	0.294	0.000	0.000	0.000	0.000
71	A	79	LYS	1	0.924	0.952	23.779	11.423	11.423	0.000	0.000	0.000	0.000
72	A	80	GLY	0	0.021	0.013	27.645	0.284	0.284	0.000	0.000	0.000	0.000
73	A	81	THR	0	-0.071	-0.038	28.908	-0.240	-0.240	0.000	0.000	0.000	0.000
74	A	82	LEU	0	0.045	0.028	30.962	0.230	0.230	0.000	0.000	0.000	0.000
75	A	83	ILE	0	0.003	-0.002	32.652	-0.203	-0.203	0.000	0.000	0.000	0.000
76	A	84	VAL	0	0.002	0.000	31.649	0.086	0.086	0.000	0.000	0.000	0.000
77	A	85	SER	0	0.027	0.001	35.007	0.165	0.165	0.000	0.000	0.000	0.000
78	A	86	GLU	-1	-0.852	-0.901	38.138	-7.415	-7.415	0.000	0.000	0.000	0.000
79	A	87	TYR	0	-0.044	-0.070	40.696	0.107	0.107	0.000	0.000	0.000	0.000
80	A	88	GLY	0	0.061	0.052	40.698	0.163	0.163	0.000	0.000	0.000	0.000
81	A	89	ASN	0	-0.029	-0.005	41.908	0.009	0.009	0.000	0.000	0.000	0.000
82	A	90	LEU	0	0.020	-0.011	38.085	-0.165	-0.165	0.000	0.000	0.000	0.000
83	A	91	LYS	1	0.807	0.894	37.957	7.467	7.467	0.000	0.000	0.000	0.000
84	A	92	VAL	0	-0.043	-0.005	34.200	0.011	0.011	0.000	0.000	0.000	0.000
85	A	93	SER	0	0.021	-0.025	34.648	-0.046	-0.046	0.000	0.000	0.000	0.000
86	A	94	TRP	0	0.069	0.012	28.255	-0.428	-0.428	0.000	0.000	0.000	0.000
87	A	95	GLU	-1	-0.847	-0.936	30.050	-9.463	-9.463	0.000	0.000	0.000	0.000
88	A	96	GLU	-1	-0.831	-0.870	29.481	-8.965	-8.965	0.000	0.000	0.000	0.000
89	A	97	ALA	0	0.008	0.025	30.442	-0.182	-0.182	0.000	0.000	0.000	0.000
90	A	98	GLY	0	-0.025	-0.016	27.088	-0.424	-0.424	0.000	0.000	0.000	0.000
91	A	99	ASP	-1	-0.701	-0.841	26.304	-11.266	-11.266	0.000	0.000	0.000	0.000
92	A	100	GLU	-1	-0.845	-0.919	24.286	-12.200	-12.200	0.000	0.000	0.000	0.000
93	A	101	PRO	0	-0.034	-0.038	27.151	0.248	0.248	0.000	0.000	0.000	0.000
94	A	102	TYR	0	0.062	0.046	30.297	0.250	0.250	0.000	0.000	0.000	0.000
95	A	103	LEU	0	0.006	0.012	31.080	0.251	0.251	0.000	0.000	0.000	0.000
96	A	104	MET	0	-0.049	-0.031	29.133	0.200	0.200	0.000	0.000	0.000	0.000
97	A	105	ALA	0	-0.032	-0.018	33.868	0.220	0.220	0.000	0.000	0.000	0.000
98	A	106	LYS	1	0.890	0.958	36.258	7.927	7.927	0.000	0.000	0.000	0.000
99	A	107	LEU	0	-0.006	-0.006	35.141	0.166	0.166	0.000	0.000	0.000	0.000
100	A	108	LEU	0	-0.069	-0.018	35.274	0.062	0.062	0.000	0.000	0.000	0.000
101	A	109	PRO	0	0.051	0.021	39.271	-0.022	-0.022	0.000	0.000	0.000	0.000
102	A	110	HIS	0	0.039	0.018	40.696	0.191	0.191	0.000	0.000	0.000	0.000
103	A	111	VAL	0	-0.038	-0.018	36.756	-0.021	-0.021	0.000	0.000	0.000	0.000
104	A	112	SER	0	0.010	0.023	37.994	0.065	0.065	0.000	0.000	0.000	0.000
105	A	113	VAL	0	-0.023	-0.001	32.154	-0.237	-0.237	0.000	0.000	0.000	0.000
106	A	114	VAL	0	0.009	0.001	31.598	0.091	0.091	0.000	0.000	0.000	0.000
107	A	115	ALA	0	0.010	0.018	27.996	-0.334	-0.334	0.000	0.000	0.000	0.000
108	A	116	SER	0	-0.010	-0.035	27.417	0.248	0.248	0.000	0.000	0.000	0.000
109	A	117	GLU	-1	-0.826	-0.886	20.147	-14.268	-14.268	0.000	0.000	0.000	0.000
110	A	118	ASP	-1	-0.833	-0.934	23.686	-11.376	-11.376	0.000	0.000	0.000	0.000
111	A	119	ARG	1	0.849	0.901	22.105	12.641	12.641	0.000	0.000	0.000	0.000
112	A	120	TYR	0	0.062	0.027	27.539	0.238	0.238	0.000	0.000	0.000	0.000
113	A	121	LYS	1	0.964	0.978	29.057	10.041	10.041	0.000	0.000	0.000	0.000
114	A	122	GLY	0	0.040	0.023	30.289	0.259	0.259	0.000	0.000	0.000	0.000
115	A	123	GLY	0	0.027	0.009	31.801	0.242	0.242	0.000	0.000	0.000	0.000
116	A	124	LEU	0	-0.021	-0.018	33.755	0.224	0.224	0.000	0.000	0.000	0.000
117	A	125	LEU	0	0.051	0.030	35.147	0.188	0.188	0.000	0.000	0.000	0.000
118	A	126	ALA	0	0.029	0.010	35.778	0.209	0.209	0.000	0.000	0.000	0.000
119	A	127	LEU	0	-0.042	-0.035	37.338	0.189	0.189	0.000	0.000	0.000	0.000
120	A	128	GLU	-1	-0.967	-0.974	39.695	-7.340	-7.340	0.000	0.000	0.000	0.000
121	A	129	LYS	1	0.887	0.930	40.243	7.450	7.450	0.000	0.000	0.000	0.000
122	A	130	LEU	0	-0.022	-0.004	38.357	0.098	0.098	0.000	0.000	0.000	0.000
123	A	131	SER	0	-0.017	0.022	41.975	0.128	0.128	0.000	0.000	0.000	0.000
124	A	132	PRO	0	0.007	0.013	38.064	0.149	0.149	0.000	0.000	0.000	0.000
125	A	133	GLU	-1	-0.838	-0.929	40.985	-6.896	-6.896	0.000	0.000	0.000	0.000
126	A	134	VAL	0	-0.001	-0.002	36.378	-0.058	-0.058	0.000	0.000	0.000	0.000
127	A	135	PHE	0	0.003	-0.004	32.783	-0.075	-0.075	0.000	0.000	0.000	0.000
128	A	136	ILE	0	0.034	0.022	30.354	-0.130	-0.130	0.000	0.000	0.000	0.000
129	A	137	LEU	0	-0.064	-0.033	26.590	-0.193	-0.193	0.000	0.000	0.000	0.000
130	A	138	ASP	-1	-0.775	-0.858	26.441	-11.618	-11.618	0.000	0.000	0.000	0.000
131	A	139	ASP	-1	-0.773	-0.860	19.886	-15.160	-15.160	0.000	0.000	0.000	0.000
132	A	140	GLY	0	0.050	0.023	22.102	-0.380	-0.380	0.000	0.000	0.000	0.000
133	A	141	PHE	0	-0.025	-0.005	19.802	-0.058	-0.058	0.000	0.000	0.000	0.000
134	A	142	GLN	0	0.024	-0.005	16.066	0.264	0.264	0.000	0.000	0.000	0.000
135	A	143	HIS	0	-0.046	-0.013	19.076	-0.016	-0.016	0.000	0.000	0.000	0.000
136	A	144	ARG	1	0.835	0.878	19.883	14.730	14.730	0.000	0.000	0.000	0.000
137	A	145	LYS	1	0.904	0.969	22.751	12.766	12.766	0.000	0.000	0.000	0.000
138	A	146	LEU	0	-0.038	0.002	24.605	0.409	0.409	0.000	0.000	0.000	0.000
139	A	147	HIS	0	0.011	-0.012	27.000	-0.543	-0.543	0.000	0.000	0.000	0.000
140	A	148	ARG	1	0.730	0.847	24.520	11.714	11.714	0.000	0.000	0.000	0.000
141	A	149	ASP	-1	-0.738	-0.848	30.470	-8.923	-8.923	0.000	0.000	0.000	0.000
142	A	150	LEU	0	0.059	0.041	32.267	0.104	0.104	0.000	0.000	0.000	0.000
143	A	151	ASN	0	-0.036	-0.042	24.575	-0.253	-0.253	0.000	0.000	0.000	0.000
144	A	152	ILE	0	0.013	0.014	28.208	-0.143	-0.143	0.000	0.000	0.000	0.000
145	A	153	LEU	0	-0.060	-0.024	21.318	-0.445	-0.445	0.000	0.000	0.000	0.000
146	A	154	LEU	0	-0.027	-0.010	24.360	0.288	0.288	0.000	0.000	0.000	0.000
147	A	155	LEU	0	-0.037	-0.025	21.164	-0.793	-0.793	0.000	0.000	0.000	0.000
148	A	156	LYS	1	0.863	0.936	18.107	16.175	16.175	0.000	0.000	0.000	0.000
149	A	157	LYS	1	0.914	0.955	22.034	11.143	11.143	0.000	0.000	0.000	0.000
150	A	158	LYS	1	0.904	0.948	17.192	16.017	16.017	0.000	0.000	0.000	0.000
151	A	159	ASP	-1	-0.737	-0.840	17.532	-16.524	-16.524	0.000	0.000	0.000	0.000
152	A	160	LEU	0	-0.019	-0.015	17.566	-0.908	-0.908	0.000	0.000	0.000	0.000
153	A	161	LYS	1	0.928	0.965	17.527	14.062	14.062	0.000	0.000	0.000	0.000
154	A	162	ASP	-1	-0.766	-0.835	12.944	-22.466	-22.466	0.000	0.000	0.000	0.000
155	A	163	ARG	1	0.925	0.953	8.032	29.111	29.111	0.000	0.000	0.000	0.000
156	A	164	LEU	0	-0.011	-0.005	8.074	0.356	0.356	0.000	0.000	0.000	0.000
157	A	165	LEU	0	0.045	0.066	6.825	-4.253	-4.253	0.000	0.000	0.000	0.000
159	A	167	ALA	0	-0.010	-0.012	4.976	2.952	2.952	0.000	0.000	0.000	0.000
160	A	168	GLY	0	0.032	0.015	6.489	3.210	3.210	0.000	0.000	0.000	0.000
161	A	169	ASN	0	-0.045	-0.050	9.234	-1.199	-1.199	0.000	0.000	0.000	0.000
162	A	170	LEU	0	-0.046	-0.006	11.434	1.217	1.217	0.000	0.000	0.000	0.000
163	A	171	ARG	1	0.792	0.852	10.458	14.527	14.527	0.000	0.000	0.000	0.000
164	A	172	GLU	-1	-0.735	-0.826	12.047	-17.870	-17.870	0.000	0.000	0.000	0.000
165	A	173	PRO	0	0.040	0.017	12.402	0.280	0.280	0.000	0.000	0.000	0.000
166	A	174	LEU	0	0.058	0.025	14.540	1.137	1.137	0.000	0.000	0.000	0.000
167	A	175	LYS	1	0.883	0.946	16.028	18.950	18.950	0.000	0.000	0.000	0.000
168	A	176	GLU	-1	-0.834	-0.910	17.177	-15.456	-15.456	0.000	0.000	0.000	0.000
169	A	177	ILE	0	0.038	0.022	19.995	0.602	0.602	0.000	0.000	0.000	0.000
170	A	178	ARG	1	0.878	0.936	21.253	14.912	14.912	0.000	0.000	0.000	0.000
171	A	179	ARG	1	0.752	0.838	18.190	15.852	15.852	0.000	0.000	0.000	0.000
172	A	180	ALA	0	-0.022	0.021	24.960	0.212	0.212	0.000	0.000	0.000	0.000
173	A	181	ASP	-1	-0.792	-0.876	26.746	-10.132	-10.132	0.000	0.000	0.000	0.000
174	A	182	ALA	0	-0.023	-0.019	29.703	0.360	0.360	0.000	0.000	0.000	0.000
175	A	183	LEU	0	-0.041	-0.016	25.808	-0.491	-0.491	0.000	0.000	0.000	0.000
176	A	184	VAL	0	0.014	-0.002	27.742	0.395	0.395	0.000	0.000	0.000	0.000
177	A	185	LEU	0	-0.008	-0.002	27.138	-0.516	-0.516	0.000	0.000	0.000	0.000
178	A	186	THR	0	-0.027	-0.029	25.536	0.373	0.373	0.000	0.000	0.000	0.000
179	A	187	TYR	0	0.009	-0.013	23.408	-0.245	-0.245	0.000	0.000	0.000	0.000
180	A	188	GLN	0	0.018	0.014	28.631	0.177	0.177	0.000	0.000	0.000	0.000
181	A	189	GLU	-1	-0.770	-0.870	30.845	-9.881	-9.881	0.000	0.000	0.000	0.000
182	A	190	VAL	0	-0.035	-0.012	28.182	0.099	0.099	0.000	0.000	0.000	0.000
183	A	191	GLU	-1	-0.879	-0.945	25.399	-11.831	-11.831	0.000	0.000	0.000	0.000
184	A	192	PRO	0	0.039	0.029	28.195	-0.252	-0.252	0.000	0.000	0.000	0.000
185	A	193	PHE	0	-0.084	-0.053	25.673	-0.371	-0.371	0.000	0.000	0.000	0.000
186	A	194	GLU	-1	-0.761	-0.844	29.438	-9.248	-9.248	0.000	0.000	0.000	0.000
187	A	195	PHE	0	-0.020	-0.034	24.015	-0.495	-0.495	0.000	0.000	0.000	0.000
188	A	196	PHE	0	0.033	0.015	28.674	0.241	0.241	0.000	0.000	0.000	0.000
189	A	197	THR	0	0.014	-0.005	26.701	-0.181	-0.181	0.000	0.000	0.000	0.000
190	A	198	GLY	0	0.019	0.023	29.841	-0.008	-0.008	0.000	0.000	0.000	0.000
191	A	199	LYS	1	0.836	0.920	27.013	11.416	11.416	0.000	0.000	0.000	0.000
192	A	200	PRO	0	-0.023	-0.013	32.240	0.088	0.088	0.000	0.000	0.000	0.000
193	A	201	THR	0	-0.012	0.003	30.308	-0.364	-0.364	0.000	0.000	0.000	0.000
194	A	202	PHE	0	-0.044	-0.021	31.888	0.395	0.395	0.000	0.000	0.000	0.000
195	A	203	LYS	1	0.862	0.934	31.652	8.856	8.856	0.000	0.000	0.000	0.000
196	A	204	MET	0	-0.035	-0.010	30.090	0.183	0.183	0.000	0.000	0.000	0.000
197	A	205	PHE	0	0.013	-0.007	31.608	-0.307	-0.307	0.000	0.000	0.000	0.000
198	A	206	ARG	1	0.763	0.872	28.338	10.439	10.439	0.000	0.000	0.000	0.000
199	A	207	GLU	-1	-0.760	-0.872	34.578	-7.378	-7.378	0.000	0.000	0.000	0.000
200	A	208	PHE	0	-0.010	-0.022	31.776	-0.008	-0.008	0.000	0.000	0.000	0.000
201	A	209	CYS	0	0.006	0.015	37.975	0.246	0.246	0.000	0.000	0.000	0.000
202	A	211	LEU	0	0.009	0.012	39.925	-0.268	-0.268	0.000	0.000	0.000	0.000
203	A	212	LEU	0	-0.006	0.006	38.136	0.122	0.122	0.000	0.000	0.000	0.000
204	A	213	ASN	0	0.058	0.005	40.981	-0.243	-0.243	0.000	0.000	0.000	0.000
205	A	214	SER	0	0.013	-0.017	40.120	-0.065	-0.065	0.000	0.000	0.000	0.000
206	A	215	ASP	-1	-0.886	-0.937	41.010	-7.071	-7.071	0.000	0.000	0.000	0.000
207	A	216	PHE	0	-0.149	-0.098	36.049	-0.087	-0.087	0.000	0.000	0.000	0.000
208	A	217	GLU	-1	-0.834	-0.889	42.057	-6.433	-6.433	0.000	0.000	0.000	0.000
209	A	218	GLU	-1	-0.999	-1.008	43.558	-7.187	-7.187	0.000	0.000	0.000	0.000
210	A	219	VAL	0	-0.001	-0.002	44.439	0.171	0.171	0.000	0.000	0.000	0.000
211	A	220	PRO	0	0.024	0.025	45.813	-0.127	-0.127	0.000	0.000	0.000	0.000
212	A	221	PHE	0	0.006	-0.014	40.590	-0.034	-0.034	0.000	0.000	0.000	0.000
213	A	222	ASP	-1	-0.845	-0.927	45.758	-6.306	-6.306	0.000	0.000	0.000	0.000
214	A	223	ILE	0	0.002	0.009	45.056	0.043	0.043	0.000	0.000	0.000	0.000
215	A	224	LEU	0	-0.006	-0.010	41.273	-0.083	-0.083	0.000	0.000	0.000	0.000
216	A	225	LYS	1	0.798	0.888	45.174	6.504	6.504	0.000	0.000	0.000	0.000
217	A	226	GLU	-1	-0.980	-0.992	47.758	-6.061	-6.061	0.000	0.000	0.000	0.000
218	A	227	ARG	1	0.870	0.948	44.766	6.811	6.811	0.000	0.000	0.000	0.000
219	A	228	GLU	-1	-0.948	-0.987	40.755	-7.511	-7.511	0.000	0.000	0.000	0.000
220	A	229	VAL	0	-0.030	-0.016	37.198	0.043	0.043	0.000	0.000	0.000	0.000
221	A	230	ILE	0	0.056	0.032	34.434	-0.178	-0.178	0.000	0.000	0.000	0.000
222	A	231	ALA	0	-0.027	-0.017	33.139	0.008	0.008	0.000	0.000	0.000	0.000
223	A	232	PHE	0	0.043	0.020	29.966	-0.262	-0.262	0.000	0.000	0.000	0.000
224	A	233	SER	0	-0.015	-0.010	26.542	0.238	0.238	0.000	0.000	0.000	0.000
225	A	234	GLY	0	0.049	0.043	24.860	-0.311	-0.311	0.000	0.000	0.000	0.000
226	A	235	LEU	0	-0.081	-0.046	23.650	-0.135	-0.135	0.000	0.000	0.000	0.000
227	A	236	GLY	0	-0.030	-0.013	19.515	-0.487	-0.487	0.000	0.000	0.000	0.000
228	A	237	ASP	-1	-0.852	-0.950	19.010	-14.962	-14.962	0.000	0.000	0.000	0.000
229	A	238	ASN	0	0.069	0.047	21.385	0.727	0.727	0.000	0.000	0.000	0.000
230	A	239	GLY	0	0.035	0.031	23.201	0.486	0.486	0.000	0.000	0.000	0.000
231	A	240	GLN	0	-0.014	-0.016	24.424	0.816	0.816	0.000	0.000	0.000	0.000
232	A	241	PHE	0	0.038	0.029	26.360	0.323	0.323	0.000	0.000	0.000	0.000
233	A	242	ARG	1	0.974	0.993	27.703	10.034	10.034	0.000	0.000	0.000	0.000
234	A	243	LYS	1	0.807	0.904	28.268	10.634	10.634	0.000	0.000	0.000	0.000
235	A	244	VAL	0	0.014	0.002	30.230	0.303	0.303	0.000	0.000	0.000	0.000
236	A	245	LEU	0	0.033	0.016	32.287	0.288	0.288	0.000	0.000	0.000	0.000
237	A	246	LYS	1	0.942	0.980	31.656	9.815	9.815	0.000	0.000	0.000	0.000
238	A	247	ASN	0	-0.046	-0.040	33.050	-0.051	-0.051	0.000	0.000	0.000	0.000
239	A	248	LEU	0	0.009	0.009	36.002	0.167	0.167	0.000	0.000	0.000	0.000
240	A	249	GLY	0	-0.004	0.008	38.294	0.198	0.198	0.000	0.000	0.000	0.000
241	A	250	ILE	0	-0.019	-0.006	37.343	0.152	0.152	0.000	0.000	0.000	0.000
242	A	251	LYS	1	0.957	0.982	38.024	6.763	6.763	0.000	0.000	0.000	0.000
243	A	252	VAL	0	-0.052	-0.020	33.321	0.002	0.002	0.000	0.000	0.000	0.000
244	A	253	LYS	1	0.843	0.919	36.040	7.354	7.354	0.000	0.000	0.000	0.000
245	A	254	GLU	-1	-0.895	-0.943	32.505	-9.237	-9.237	0.000	0.000	0.000	0.000
246	A	255	PHE	0	-0.096	-0.060	26.566	-0.020	-0.020	0.000	0.000	0.000	0.000
247	A	256	MET	0	0.053	0.037	28.484	-0.294	-0.294	0.000	0.000	0.000	0.000
248	A	257	SER	0	-0.033	-0.023	22.666	-0.103	-0.103	0.000	0.000	0.000	0.000
249	A	258	PHE	0	0.082	0.051	23.846	-0.521	-0.521	0.000	0.000	0.000	0.000
250	A	259	PRO	0	-0.013	-0.021	20.182	-0.402	-0.402	0.000	0.000	0.000	0.000
251	A	260	ASP	-1	-0.854	-0.929	19.538	-13.426	-13.426	0.000	0.000	0.000	0.000
252	A	261	HIS	1	0.652	0.800	20.834	12.676	12.676	0.000	0.000	0.000	0.000
253	A	262	TYR	0	-0.070	-0.038	24.093	-0.265	-0.265	0.000	0.000	0.000	0.000
254	A	263	ASP	-1	-0.841	-0.928	25.560	-10.262	-10.262	0.000	0.000	0.000	0.000
255	A	264	TYR	0	-0.039	-0.044	28.734	0.227	0.227	0.000	0.000	0.000	0.000
256	A	265	SER	0	-0.038	-0.025	29.682	0.307	0.307	0.000	0.000	0.000	0.000
257	A	266	ASP	-1	-0.862	-0.900	30.106	-9.812	-9.812	0.000	0.000	0.000	0.000
258	A	267	PHE	0	-0.046	-0.026	32.600	0.092	0.092	0.000	0.000	0.000	0.000
259	A	268	THR	0	0.012	0.002	34.125	0.243	0.243	0.000	0.000	0.000	0.000
260	A	269	PRO	0	-0.063	-0.015	37.505	-0.107	-0.107	0.000	0.000	0.000	0.000
261	A	270	GLU	-1	-0.887	-0.961	38.072	-7.772	-7.772	0.000	0.000	0.000	0.000
262	A	271	GLU	-1	-0.902	-0.959	41.329	-6.370	-6.370	0.000	0.000	0.000	0.000
263	A	272	GLY	0	-0.007	0.004	44.908	-0.019	-0.019	0.000	0.000	0.000	0.000
264	A	273	GLU	-1	-0.802	-0.878	40.781	-7.401	-7.401	0.000	0.000	0.000	0.000
265	A	274	ILE	0	-0.029	-0.013	41.201	0.073	0.073	0.000	0.000	0.000	0.000
266	A	275	TYR	0	0.025	0.027	35.768	-0.145	-0.145	0.000	0.000	0.000	0.000
267	A	276	LEU	0	-0.042	-0.013	35.788	0.090	0.090	0.000	0.000	0.000	0.000
268	A	277	THR	0	-0.003	-0.026	31.543	-0.350	-0.350	0.000	0.000	0.000	0.000
269	A	278	THR	0	-0.056	-0.060	29.461	0.104	0.104	0.000	0.000	0.000	0.000
270	A	279	PRO	0	0.075	0.021	32.416	-0.013	-0.013	0.000	0.000	0.000	0.000
271	A	280	LYS	1	0.764	0.873	23.489	12.253	12.253	0.000	0.000	0.000	0.000
272	A	281	ASP	-1	-0.756	-0.853	28.678	-10.800	-10.800	0.000	0.000	0.000	0.000
273	A	282	LEU	0	0.064	0.031	31.212	0.055	0.055	0.000	0.000	0.000	0.000
274	A	283	ILE	0	-0.070	-0.023	31.178	0.189	0.189	0.000	0.000	0.000	0.000
275	A	284	LYS	1	0.714	0.868	27.375	10.826	10.826	0.000	0.000	0.000	0.000
276	A	285	LEU	0	-0.010	0.012	33.709	0.018	0.018	0.000	0.000	0.000	0.000
277	A	286	GLN	0	-0.019	-0.025	36.815	0.316	0.316	0.000	0.000	0.000	0.000
278	A	287	GLY	0	0.085	0.051	39.767	0.004	0.004	0.000	0.000	0.000	0.000
279	A	288	TYR	0	-0.041	-0.013	37.364	0.104	0.104	0.000	0.000	0.000	0.000
280	A	289	GLU	-1	-0.908	-0.935	41.755	-6.605	-6.605	0.000	0.000	0.000	0.000
281	A	290	ASN	0	-0.056	-0.026	42.191	-0.028	-0.028	0.000	0.000	0.000	0.000
282	A	291	VAL	0	-0.019	-0.014	36.696	-0.188	-0.188	0.000	0.000	0.000	0.000
283	A	292	PHE	0	0.051	0.029	39.000	0.107	0.107	0.000	0.000	0.000	0.000
284	A	293	ALA	0	-0.026	-0.013	35.569	-0.296	-0.296	0.000	0.000	0.000	0.000
285	A	294	LEU	0	-0.022	0.008	34.409	0.182	0.182	0.000	0.000	0.000	0.000
286	A	295	ASN	0	0.024	-0.002	35.508	-0.467	-0.467	0.000	0.000	0.000	0.000
287	A	296	PHE	0	-0.048	-0.043	31.721	-0.032	-0.032	0.000	0.000	0.000	0.000
288	A	297	LYS	1	0.936	0.966	37.298	7.167	7.167	0.000	0.000	0.000	0.000
289	A	298	VAL	0	-0.035	-0.020	33.532	-0.197	-0.197	0.000	0.000	0.000	0.000
290	A	299	LYS	1	0.885	0.939	35.821	7.760	7.760	0.000	0.000	0.000	0.000
291	A	300	LEU	0	-0.004	-0.004	33.246	-0.324	-0.324	0.000	0.000	0.000	0.000
292	A	301	GLU	-1	-0.890	-0.952	36.310	-8.215	-8.215	0.000	0.000	0.000	0.000
293	A	302	ARG	1	0.892	0.936	37.694	7.793	7.793	0.000	0.000	0.000	0.000
294	A	303	GLU	-1	-0.718	-0.830	39.372	-7.710	-7.710	0.000	0.000	0.000	0.000
295	A	304	GLU	-1	-0.765	-0.875	40.387	-7.082	-7.082	0.000	0.000	0.000	0.000
296	A	305	LYS	1	0.829	0.914	37.198	8.480	8.480	0.000	0.000	0.000	0.000
297	A	306	LEU	0	0.020	0.016	34.557	-0.070	-0.070	0.000	0.000	0.000	0.000
298	A	307	LYS	1	0.925	0.949	38.329	7.049	7.049	0.000	0.000	0.000	0.000
299	A	308	LYS	1	0.916	0.966	41.037	7.129	7.129	0.000	0.000	0.000	0.000
300	A	309	LEU	0	-0.037	-0.011	34.701	0.040	0.040	0.000	0.000	0.000	0.000
301	A	310	ILE	0	0.014	0.001	36.103	-0.073	-0.073	0.000	0.000	0.000	0.000
302	A	311	TYR	0	-0.023	-0.047	38.105	-0.132	-0.132	0.000	0.000	0.000	0.000
303	A	312	ARG	1	0.861	0.928	39.059	7.492	7.492	0.000	0.000	0.000	0.000
304	A	313	ILE	0	-0.044	-0.013	35.844	-0.010	-0.010	0.000	0.000	0.000	0.000
305	A	314	PHE	0	-0.048	-0.027	39.074	-0.053	-0.053	0.000	0.000	0.000	0.000
306	A	315	TYR	-1	-0.931	-0.937	42.417	-7.104	-7.104	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:PHE)