FMO DATABASE

FMODB ID: 15KGZ

Calculation Name: 1VKJ-A-Xray547

Preferred Name:

Target Type:

Ligand Name: adenosine-3'-5'-diphosphate

Ligand 3-letter code: A3P

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1VKJ

Chain ID: A

ChEMBL ID:

UniProt ID: O35310

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	257
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3727380.653968
FMO2-HF: Nuclear repulsion	3621826.087867
FMO2-HF: Total energy	-105554.566101
FMO2-MP2: Total energy	-105866.546677

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:54:SER)

Summations of interaction energy for fragment #1(A:54: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.
14.272	20.186	4.788	-5.337	-5.367	-0.037

Interaction energy analysis for fragmet #1(A:54:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.814 / q_NPA : 0.900

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	56	GLN	0	-0.014	0.017	3.850	1.311	3.051	-0.024	-0.795	-0.921	-0.001
60	A	113	PHE	0	-0.008	-0.018	2.825	-3.754	-2.406	0.352	-0.599	-1.102	0.006
61	A	114	SER	0	-0.032	-0.007	3.792	3.587	3.963	0.001	-0.120	-0.257	0.000
62	A	115	SER	0	-0.004	-0.018	2.176	-29.882	-27.738	4.437	-3.716	-2.866	-0.041
63	A	116	PRO	0	-0.021	-0.026	3.104	5.297	5.603	0.022	-0.107	-0.221	-0.001
4	A	57	GLN	0	0.027	0.007	6.551	1.414	1.414	0.000	0.000	0.000	0.000
5	A	58	LEU	0	0.021	0.007	9.040	1.793	1.793	0.000	0.000	0.000	0.000
6	A	59	PRO	0	-0.016	-0.017	12.400	-0.747	-0.747	0.000	0.000	0.000	0.000
7	A	60	GLN	0	0.023	0.027	11.735	0.118	0.118	0.000	0.000	0.000	0.000
8	A	61	THR	0	-0.065	-0.049	15.393	1.430	1.430	0.000	0.000	0.000	0.000
9	A	62	ILE	0	0.040	0.010	17.007	-0.562	-0.562	0.000	0.000	0.000	0.000
10	A	63	ILE	0	-0.016	-0.003	19.692	0.788	0.788	0.000	0.000	0.000	0.000
11	A	64	ILE	0	0.016	0.011	22.129	0.079	0.079	0.000	0.000	0.000	0.000
12	A	65	GLY	0	-0.029	-0.004	24.933	0.407	0.407	0.000	0.000	0.000	0.000
13	A	66	VAL	0	0.039	0.046	27.513	-0.255	-0.255	0.000	0.000	0.000	0.000
14	A	67	ARG	1	0.916	0.935	29.736	8.970	8.970	0.000	0.000	0.000	0.000
15	A	68	LYS	1	0.851	0.928	30.140	9.836	9.836	0.000	0.000	0.000	0.000
16	A	69	GLY	0	0.067	0.040	30.879	0.205	0.205	0.000	0.000	0.000	0.000
17	A	70	GLY	0	0.048	0.018	28.674	0.102	0.102	0.000	0.000	0.000	0.000
18	A	71	THR	0	-0.009	-0.007	24.319	-0.268	-0.268	0.000	0.000	0.000	0.000
19	A	72	ARG	1	0.776	0.873	18.292	14.300	14.300	0.000	0.000	0.000	0.000
20	A	73	ALA	0	0.042	0.027	22.503	-0.437	-0.437	0.000	0.000	0.000	0.000
21	A	74	LEU	0	0.052	0.020	22.208	-0.259	-0.259	0.000	0.000	0.000	0.000
22	A	75	LEU	0	0.028	0.014	16.668	-0.153	-0.153	0.000	0.000	0.000	0.000
23	A	76	GLU	-1	-0.825	-0.882	18.508	-16.109	-16.109	0.000	0.000	0.000	0.000
24	A	77	MET	0	-0.034	-0.009	19.602	-0.220	-0.220	0.000	0.000	0.000	0.000
25	A	78	LEU	0	0.019	0.009	16.875	-0.153	-0.153	0.000	0.000	0.000	0.000
26	A	79	SER	0	-0.008	-0.034	15.031	-0.997	-0.997	0.000	0.000	0.000	0.000
27	A	80	LEU	0	-0.078	-0.027	15.166	-0.625	-0.625	0.000	0.000	0.000	0.000
28	A	81	HIS	0	-0.044	-0.014	15.428	-0.834	-0.834	0.000	0.000	0.000	0.000
29	A	82	PRO	0	0.058	0.032	12.599	-1.125	-1.125	0.000	0.000	0.000	0.000
30	A	83	ASP	-1	-0.839	-0.930	10.790	-24.657	-24.657	0.000	0.000	0.000	0.000
31	A	84	VAL	0	-0.068	-0.037	11.664	-0.085	-0.085	0.000	0.000	0.000	0.000
32	A	85	ALA	0	0.020	0.027	7.804	-0.894	-0.894	0.000	0.000	0.000	0.000
33	A	86	ALA	0	0.004	-0.013	9.935	1.424	1.424	0.000	0.000	0.000	0.000
34	A	87	ALA	0	0.028	0.017	12.062	-0.670	-0.670	0.000	0.000	0.000	0.000
35	A	88	GLU	-1	-0.919	-0.947	12.988	-17.760	-17.760	0.000	0.000	0.000	0.000
36	A	89	ASN	0	-0.029	-0.025	15.624	1.846	1.846	0.000	0.000	0.000	0.000
37	A	90	GLU	-1	-0.878	-0.942	18.045	-12.489	-12.489	0.000	0.000	0.000	0.000
38	A	91	VAL	0	0.054	0.029	16.471	0.342	0.342	0.000	0.000	0.000	0.000
39	A	92	HIS	1	0.748	0.852	19.612	12.382	12.382	0.000	0.000	0.000	0.000
40	A	93	PHE	0	0.047	0.045	20.300	0.219	0.219	0.000	0.000	0.000	0.000
41	A	94	PHE	0	0.046	0.013	20.460	0.525	0.525	0.000	0.000	0.000	0.000
42	A	95	ASP	-1	-0.797	-0.890	25.014	-11.162	-11.162	0.000	0.000	0.000	0.000
43	A	96	TRP	0	-0.010	0.006	25.939	0.439	0.439	0.000	0.000	0.000	0.000
44	A	97	GLU	-1	-0.686	-0.800	26.735	-10.769	-10.769	0.000	0.000	0.000	0.000
45	A	98	GLU	-1	-0.862	-0.915	26.608	-11.390	-11.390	0.000	0.000	0.000	0.000
46	A	99	HIS	1	0.777	0.887	22.439	12.355	12.355	0.000	0.000	0.000	0.000
47	A	100	TYR	0	0.070	0.020	23.383	-0.503	-0.503	0.000	0.000	0.000	0.000
48	A	101	SER	0	-0.051	-0.038	25.023	-0.294	-0.294	0.000	0.000	0.000	0.000
49	A	102	GLN	0	-0.015	-0.002	22.106	-0.191	-0.191	0.000	0.000	0.000	0.000
50	A	103	GLY	0	0.021	0.015	21.683	-0.572	-0.572	0.000	0.000	0.000	0.000
51	A	104	LEU	0	0.009	-0.023	17.642	-0.494	-0.494	0.000	0.000	0.000	0.000
52	A	105	GLY	0	0.050	0.041	16.277	-1.119	-1.119	0.000	0.000	0.000	0.000
53	A	106	TRP	0	0.072	0.044	15.871	-1.180	-1.180	0.000	0.000	0.000	0.000
54	A	107	TYR	0	-0.022	-0.054	16.368	-0.771	-0.771	0.000	0.000	0.000	0.000
55	A	108	LEU	0	0.010	-0.005	10.203	-0.280	-0.280	0.000	0.000	0.000	0.000
56	A	109	THR	0	-0.025	-0.017	11.675	-1.740	-1.740	0.000	0.000	0.000	0.000
57	A	110	GLN	0	-0.076	-0.041	12.480	-0.051	-0.051	0.000	0.000	0.000	0.000
58	A	111	MET	0	-0.086	-0.016	10.408	0.788	0.788	0.000	0.000	0.000	0.000
59	A	112	PRO	0	0.023	0.027	8.272	-0.823	-0.823	0.000	0.000	0.000	0.000
64	A	117	HIS	0	0.016	0.014	5.940	1.064	1.064	0.000	0.000	0.000	0.000
65	A	118	GLN	0	-0.009	0.007	6.230	-2.273	-2.273	0.000	0.000	0.000	0.000
66	A	119	LEU	0	-0.030	0.002	8.930	-0.664	-0.664	0.000	0.000	0.000	0.000
67	A	120	THR	0	0.027	0.003	9.087	-0.876	-0.876	0.000	0.000	0.000	0.000
68	A	121	VAL	0	-0.012	-0.010	11.300	1.802	1.802	0.000	0.000	0.000	0.000
69	A	122	GLU	-1	-0.706	-0.801	14.438	-15.531	-15.531	0.000	0.000	0.000	0.000
70	A	123	LYS	1	0.858	0.932	16.898	14.093	14.093	0.000	0.000	0.000	0.000
71	A	124	THR	0	0.028	-0.014	20.398	0.213	0.213	0.000	0.000	0.000	0.000
72	A	125	PRO	0	-0.074	-0.037	23.349	0.361	0.361	0.000	0.000	0.000	0.000
73	A	126	ALA	0	-0.021	-0.011	26.676	0.437	0.437	0.000	0.000	0.000	0.000
74	A	127	TYR	0	-0.016	-0.027	20.827	0.611	0.611	0.000	0.000	0.000	0.000
75	A	128	PHE	0	0.000	-0.003	27.417	0.340	0.340	0.000	0.000	0.000	0.000
76	A	129	THR	0	-0.014	-0.005	29.726	0.208	0.208	0.000	0.000	0.000	0.000
77	A	130	SER	0	-0.008	0.002	29.925	0.335	0.335	0.000	0.000	0.000	0.000
78	A	131	PRO	0	0.014	-0.012	31.245	-0.262	-0.262	0.000	0.000	0.000	0.000
79	A	132	LYS	1	0.836	0.919	30.072	10.065	10.065	0.000	0.000	0.000	0.000
80	A	133	VAL	0	-0.027	-0.009	25.849	-0.237	-0.237	0.000	0.000	0.000	0.000
81	A	134	PRO	0	-0.027	-0.012	27.154	-0.397	-0.397	0.000	0.000	0.000	0.000
82	A	135	GLU	-1	-0.845	-0.917	27.714	-9.932	-9.932	0.000	0.000	0.000	0.000
83	A	136	ARG	1	0.793	0.874	25.753	10.552	10.552	0.000	0.000	0.000	0.000
84	A	137	ILE	0	-0.013	-0.005	22.062	-0.468	-0.468	0.000	0.000	0.000	0.000
85	A	138	HIS	0	-0.057	-0.036	23.319	-0.444	-0.444	0.000	0.000	0.000	0.000
86	A	139	SER	0	-0.024	-0.030	25.360	-0.013	-0.013	0.000	0.000	0.000	0.000
87	A	140	MET	0	-0.062	-0.001	18.229	-0.449	-0.449	0.000	0.000	0.000	0.000
88	A	141	ASN	0	0.033	0.015	18.437	0.064	0.064	0.000	0.000	0.000	0.000
89	A	142	PRO	0	0.051	0.039	21.853	0.031	0.031	0.000	0.000	0.000	0.000
90	A	143	THR	0	-0.093	-0.064	21.742	0.211	0.211	0.000	0.000	0.000	0.000
91	A	144	ILE	0	-0.027	0.002	18.376	-0.235	-0.235	0.000	0.000	0.000	0.000
92	A	145	ARG	1	0.906	0.951	20.149	13.930	13.930	0.000	0.000	0.000	0.000
93	A	146	LEU	0	-0.011	0.013	20.745	-0.584	-0.584	0.000	0.000	0.000	0.000
94	A	147	LEU	0	0.005	0.000	20.104	0.416	0.416	0.000	0.000	0.000	0.000
95	A	148	LEU	0	-0.003	-0.002	23.922	-0.016	-0.016	0.000	0.000	0.000	0.000
96	A	149	ILE	0	-0.044	-0.006	26.967	0.098	0.098	0.000	0.000	0.000	0.000
97	A	150	LEU	0	-0.020	-0.006	28.870	0.097	0.097	0.000	0.000	0.000	0.000
98	A	151	ARG	1	0.840	0.926	32.650	8.891	8.891	0.000	0.000	0.000	0.000
99	A	152	ASP	-1	-0.688	-0.850	35.362	-7.445	-7.445	0.000	0.000	0.000	0.000
100	A	153	PRO	0	-0.023	0.000	38.830	-0.088	-0.088	0.000	0.000	0.000	0.000
101	A	154	SER	0	0.056	0.020	40.080	-0.060	-0.060	0.000	0.000	0.000	0.000
102	A	155	GLU	-1	-0.875	-0.939	38.755	-7.585	-7.585	0.000	0.000	0.000	0.000
103	A	156	ARG	1	0.713	0.829	34.467	8.423	8.423	0.000	0.000	0.000	0.000
104	A	157	VAL	0	0.012	-0.002	37.253	-0.150	-0.150	0.000	0.000	0.000	0.000
105	A	158	LEU	0	0.055	0.042	39.969	-0.040	-0.040	0.000	0.000	0.000	0.000
106	A	159	SER	0	0.013	0.014	34.969	-0.134	-0.134	0.000	0.000	0.000	0.000
107	A	160	ASP	-1	-0.812	-0.882	35.608	-8.953	-8.953	0.000	0.000	0.000	0.000
108	A	161	TYR	0	-0.003	-0.022	36.628	-0.119	-0.119	0.000	0.000	0.000	0.000
109	A	162	THR	0	0.029	-0.002	36.756	0.024	0.024	0.000	0.000	0.000	0.000
110	A	163	GLN	0	-0.066	-0.027	29.984	-0.078	-0.078	0.000	0.000	0.000	0.000
111	A	164	VAL	0	-0.009	-0.008	35.098	-0.119	-0.119	0.000	0.000	0.000	0.000
112	A	165	LEU	0	0.065	0.045	37.307	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	166	TYR	0	0.006	0.003	32.281	-0.043	-0.043	0.000	0.000	0.000	0.000
114	A	167	ASN	0	-0.015	-0.025	32.120	-0.080	-0.080	0.000	0.000	0.000	0.000
115	A	168	HIS	0	-0.046	-0.010	35.572	0.086	0.086	0.000	0.000	0.000	0.000
116	A	169	LEU	0	0.076	0.044	39.138	0.048	0.048	0.000	0.000	0.000	0.000
117	A	170	GLN	0	-0.043	-0.019	33.394	0.220	0.220	0.000	0.000	0.000	0.000
118	A	171	LYS	1	0.921	0.959	33.095	8.675	8.675	0.000	0.000	0.000	0.000
119	A	172	HIS	0	0.000	0.010	38.244	0.177	0.177	0.000	0.000	0.000	0.000
120	A	173	LYS	1	0.869	0.943	41.240	7.528	7.528	0.000	0.000	0.000	0.000
121	A	174	PRO	0	0.051	0.027	42.686	-0.105	-0.105	0.000	0.000	0.000	0.000
122	A	175	TYR	0	-0.029	-0.044	41.590	-0.120	-0.120	0.000	0.000	0.000	0.000
123	A	176	PRO	0	0.041	0.032	44.645	0.043	0.043	0.000	0.000	0.000	0.000
124	A	177	PRO	0	0.076	0.061	45.787	-0.208	-0.208	0.000	0.000	0.000	0.000
125	A	178	ILE	0	-0.008	-0.014	43.311	-0.020	-0.020	0.000	0.000	0.000	0.000
126	A	179	GLU	-1	-0.887	-0.948	46.442	-5.965	-5.965	0.000	0.000	0.000	0.000
127	A	180	ASP	-1	-0.856	-0.935	49.615	-6.077	-6.077	0.000	0.000	0.000	0.000
128	A	181	LEU	0	-0.087	-0.034	43.954	-0.028	-0.028	0.000	0.000	0.000	0.000
129	A	182	LEU	0	0.011	0.000	44.921	-0.060	-0.060	0.000	0.000	0.000	0.000
130	A	183	MET	0	-0.019	0.020	48.326	0.001	0.001	0.000	0.000	0.000	0.000
131	A	184	ARG	1	0.900	0.947	50.572	6.040	6.040	0.000	0.000	0.000	0.000
132	A	185	ASP	-1	-0.839	-0.920	54.295	-5.537	-5.537	0.000	0.000	0.000	0.000
133	A	186	GLY	0	0.003	0.006	57.609	0.044	0.044	0.000	0.000	0.000	0.000
134	A	187	ARG	1	0.899	0.948	54.427	5.529	5.529	0.000	0.000	0.000	0.000
135	A	188	LEU	0	0.076	0.030	47.956	-0.029	-0.029	0.000	0.000	0.000	0.000
136	A	189	ASN	0	-0.034	-0.030	48.121	0.105	0.105	0.000	0.000	0.000	0.000
137	A	190	LEU	0	0.007	-0.003	47.486	-0.173	-0.173	0.000	0.000	0.000	0.000
138	A	191	ASP	-1	-0.878	-0.928	46.273	-6.748	-6.748	0.000	0.000	0.000	0.000
139	A	192	TYR	0	0.010	0.006	41.448	-0.216	-0.216	0.000	0.000	0.000	0.000
140	A	193	LYS	1	0.883	0.924	39.860	7.015	7.015	0.000	0.000	0.000	0.000
141	A	194	ALA	0	-0.055	-0.024	38.693	-0.223	-0.223	0.000	0.000	0.000	0.000
142	A	195	LEU	0	0.069	0.039	39.682	-0.158	-0.158	0.000	0.000	0.000	0.000
143	A	196	ASN	0	0.040	0.012	38.852	-0.272	-0.272	0.000	0.000	0.000	0.000
144	A	197	ARG	1	0.867	0.920	34.232	8.448	8.448	0.000	0.000	0.000	0.000
145	A	198	SER	0	0.006	0.007	36.139	-0.335	-0.335	0.000	0.000	0.000	0.000
146	A	199	LEU	0	-0.020	0.019	38.659	0.062	0.062	0.000	0.000	0.000	0.000
147	A	200	TYR	0	-0.030	-0.047	35.482	-0.158	-0.158	0.000	0.000	0.000	0.000
148	A	201	HIS	0	0.010	0.011	36.584	-0.152	-0.152	0.000	0.000	0.000	0.000
149	A	202	ALA	0	0.033	0.012	38.542	-0.073	-0.073	0.000	0.000	0.000	0.000
150	A	203	HIS	0	-0.022	-0.014	34.062	-0.221	-0.221	0.000	0.000	0.000	0.000
151	A	204	MET	0	0.013	0.011	31.474	-0.286	-0.286	0.000	0.000	0.000	0.000
152	A	205	LEU	0	0.007	0.003	34.496	-0.144	-0.144	0.000	0.000	0.000	0.000
153	A	206	ASN	0	-0.035	-0.019	33.766	0.146	0.146	0.000	0.000	0.000	0.000
154	A	207	TRP	0	-0.020	-0.010	26.080	-0.305	-0.305	0.000	0.000	0.000	0.000
155	A	208	LEU	0	0.013	-0.004	31.447	-0.168	-0.168	0.000	0.000	0.000	0.000
156	A	209	ARG	1	0.892	0.969	33.772	8.673	8.673	0.000	0.000	0.000	0.000
157	A	210	PHE	0	0.025	0.011	29.583	0.035	0.035	0.000	0.000	0.000	0.000
158	A	211	PHE	0	0.003	0.006	24.964	-0.321	-0.321	0.000	0.000	0.000	0.000
159	A	212	PRO	0	0.043	0.023	28.511	0.377	0.377	0.000	0.000	0.000	0.000
160	A	213	LEU	0	0.053	0.022	29.722	-0.312	-0.312	0.000	0.000	0.000	0.000
161	A	214	GLY	0	-0.015	-0.005	29.904	-0.155	-0.155	0.000	0.000	0.000	0.000
162	A	215	HIS	0	-0.019	-0.015	24.147	-0.023	-0.023	0.000	0.000	0.000	0.000
163	A	216	ILE	0	-0.004	-0.003	25.340	-0.486	-0.486	0.000	0.000	0.000	0.000
164	A	217	HIS	0	0.011	0.017	25.282	0.522	0.522	0.000	0.000	0.000	0.000
165	A	218	ILE	0	-0.003	-0.008	27.095	-0.172	-0.172	0.000	0.000	0.000	0.000
166	A	219	VAL	0	-0.020	-0.010	26.017	0.215	0.215	0.000	0.000	0.000	0.000
167	A	220	ASP	-1	-0.821	-0.924	29.355	-8.616	-8.616	0.000	0.000	0.000	0.000
168	A	221	GLY	0	0.034	-0.011	31.097	-0.163	-0.163	0.000	0.000	0.000	0.000
169	A	222	ASP	-1	-0.806	-0.914	32.009	-8.409	-8.409	0.000	0.000	0.000	0.000
170	A	223	ARG	1	0.861	0.938	33.336	8.529	8.529	0.000	0.000	0.000	0.000
171	A	224	LEU	0	-0.010	-0.001	26.461	-0.018	-0.018	0.000	0.000	0.000	0.000
172	A	225	ILE	0	-0.049	-0.026	30.649	-0.155	-0.155	0.000	0.000	0.000	0.000
173	A	226	ARG	1	0.929	0.970	32.935	8.305	8.305	0.000	0.000	0.000	0.000
174	A	227	ASP	-1	-0.880	-0.960	33.001	-9.229	-9.229	0.000	0.000	0.000	0.000
175	A	228	PRO	0	-0.011	-0.003	27.999	-0.124	-0.124	0.000	0.000	0.000	0.000
176	A	229	PHE	0	0.027	0.020	25.626	-0.240	-0.240	0.000	0.000	0.000	0.000
177	A	230	PRO	0	0.061	0.029	27.712	-0.348	-0.348	0.000	0.000	0.000	0.000
178	A	231	GLU	-1	-0.827	-0.908	28.529	-10.046	-10.046	0.000	0.000	0.000	0.000
179	A	232	ILE	0	-0.002	-0.003	22.556	-0.312	-0.312	0.000	0.000	0.000	0.000
180	A	233	GLN	0	0.051	0.029	23.858	-0.206	-0.206	0.000	0.000	0.000	0.000
181	A	234	LYS	1	0.818	0.903	25.353	9.599	9.599	0.000	0.000	0.000	0.000
182	A	235	VAL	0	-0.018	-0.006	20.977	-0.174	-0.174	0.000	0.000	0.000	0.000
183	A	236	GLU	-1	-0.745	-0.881	20.180	-14.593	-14.593	0.000	0.000	0.000	0.000
184	A	237	ARG	1	0.971	0.991	21.163	10.599	10.599	0.000	0.000	0.000	0.000
185	A	238	PHE	0	-0.093	-0.042	22.634	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	239	LEU	0	-0.032	-0.022	17.637	0.022	0.022	0.000	0.000	0.000	0.000
187	A	240	LYS	1	0.884	0.952	18.566	12.938	12.938	0.000	0.000	0.000	0.000
188	A	241	LEU	0	0.024	0.021	15.384	-0.452	-0.452	0.000	0.000	0.000	0.000
189	A	242	SER	0	0.022	0.018	16.690	1.124	1.124	0.000	0.000	0.000	0.000
190	A	243	PRO	0	-0.020	0.000	19.441	-0.208	-0.208	0.000	0.000	0.000	0.000
191	A	244	GLN	0	-0.048	-0.032	17.409	-0.401	-0.401	0.000	0.000	0.000	0.000
192	A	245	ILE	0	-0.041	-0.006	19.410	0.216	0.216	0.000	0.000	0.000	0.000
193	A	246	ASN	0	-0.012	-0.008	22.219	0.799	0.799	0.000	0.000	0.000	0.000
194	A	247	ALA	0	0.022	0.004	25.737	-0.041	-0.041	0.000	0.000	0.000	0.000
195	A	248	SER	0	0.016	0.002	27.311	0.058	0.058	0.000	0.000	0.000	0.000
196	A	249	ASN	0	-0.004	-0.006	21.953	0.057	0.057	0.000	0.000	0.000	0.000
197	A	250	PHE	0	-0.009	-0.016	24.670	-0.259	-0.259	0.000	0.000	0.000	0.000
198	A	251	TYR	0	-0.037	-0.043	27.912	0.473	0.473	0.000	0.000	0.000	0.000
199	A	252	PHE	0	0.020	0.022	30.872	-0.141	-0.141	0.000	0.000	0.000	0.000
200	A	253	ASN	0	0.040	0.031	31.224	0.444	0.444	0.000	0.000	0.000	0.000
201	A	254	LYS	1	0.987	0.967	33.740	7.563	7.563	0.000	0.000	0.000	0.000
202	A	255	THR	0	-0.041	-0.020	34.545	0.126	0.126	0.000	0.000	0.000	0.000
203	A	256	LYS	1	0.841	0.922	29.622	9.922	9.922	0.000	0.000	0.000	0.000
204	A	257	GLY	0	0.028	0.018	34.031	0.040	0.040	0.000	0.000	0.000	0.000
205	A	258	PHE	0	-0.044	-0.020	31.534	0.004	0.004	0.000	0.000	0.000	0.000
206	A	259	TYR	0	0.013	0.004	29.490	-0.039	-0.039	0.000	0.000	0.000	0.000
207	A	260	CYS	0	-0.142	-0.046	24.598	0.038	0.038	0.000	0.000	0.000	0.000
208	A	261	LEU	0	0.029	0.003	21.997	0.126	0.126	0.000	0.000	0.000	0.000
209	A	262	ARG	1	0.856	0.919	23.803	10.617	10.617	0.000	0.000	0.000	0.000
210	A	263	ASP	-1	-0.773	-0.888	17.301	-17.047	-17.047	0.000	0.000	0.000	0.000
211	A	264	SER	0	0.015	0.030	18.148	0.245	0.245	0.000	0.000	0.000	0.000
212	A	265	GLY	0	0.015	0.013	20.266	0.582	0.582	0.000	0.000	0.000	0.000
213	A	266	LYS	1	0.788	0.883	16.565	16.449	16.449	0.000	0.000	0.000	0.000
214	A	267	ASP	-1	-0.753	-0.841	22.236	-10.737	-10.737	0.000	0.000	0.000	0.000
215	A	268	ARG	1	0.891	0.929	18.670	14.823	14.823	0.000	0.000	0.000	0.000
216	A	270	LEU	0	0.014	0.001	23.936	-0.334	-0.334	0.000	0.000	0.000	0.000
217	A	271	HIS	0	0.077	0.030	21.744	0.583	0.583	0.000	0.000	0.000	0.000
218	A	272	GLU	-1	-0.745	-0.851	26.723	-10.457	-10.457	0.000	0.000	0.000	0.000
219	A	273	SER	0	-0.067	-0.041	27.628	0.196	0.196	0.000	0.000	0.000	0.000
220	A	274	LYS	1	0.848	0.915	25.439	11.251	11.251	0.000	0.000	0.000	0.000
221	A	275	GLY	0	0.063	0.029	29.885	0.008	0.008	0.000	0.000	0.000	0.000
222	A	276	ARG	1	0.785	0.887	31.048	9.359	9.359	0.000	0.000	0.000	0.000
223	A	277	ALA	0	0.038	0.021	35.468	0.011	0.011	0.000	0.000	0.000	0.000
224	A	278	HIS	0	0.019	0.011	38.328	-0.050	-0.050	0.000	0.000	0.000	0.000
225	A	279	PRO	0	-0.026	-0.010	41.068	0.117	0.117	0.000	0.000	0.000	0.000
226	A	280	GLN	0	0.027	0.012	44.089	-0.031	-0.031	0.000	0.000	0.000	0.000
227	A	281	VAL	0	-0.030	-0.026	46.219	0.014	0.014	0.000	0.000	0.000	0.000
228	A	282	ASP	-1	-0.819	-0.895	49.083	-5.695	-5.695	0.000	0.000	0.000	0.000
229	A	283	PRO	0	0.024	-0.003	51.434	-0.080	-0.080	0.000	0.000	0.000	0.000
230	A	284	LYS	1	1.020	1.011	52.191	5.316	5.316	0.000	0.000	0.000	0.000
231	A	285	LEU	0	-0.045	-0.017	49.330	-0.021	-0.021	0.000	0.000	0.000	0.000
232	A	286	LEU	0	-0.032	-0.029	45.473	-0.122	-0.122	0.000	0.000	0.000	0.000
233	A	287	ASP	-1	-0.866	-0.938	48.534	-6.163	-6.163	0.000	0.000	0.000	0.000
234	A	288	LYS	1	0.938	0.973	50.649	5.655	5.655	0.000	0.000	0.000	0.000
235	A	289	LEU	0	-0.083	-0.033	44.759	-0.091	-0.091	0.000	0.000	0.000	0.000
236	A	290	HIS	0	0.073	0.048	45.457	-0.206	-0.206	0.000	0.000	0.000	0.000
237	A	291	GLU	-1	-0.917	-0.964	47.651	-5.915	-5.915	0.000	0.000	0.000	0.000
238	A	292	TYR	0	-0.059	-0.025	44.709	-0.072	-0.072	0.000	0.000	0.000	0.000
239	A	293	PHE	0	-0.010	-0.031	42.535	-0.118	-0.118	0.000	0.000	0.000	0.000
240	A	294	HIS	0	0.027	0.036	45.024	-0.058	-0.058	0.000	0.000	0.000	0.000
241	A	295	GLU	-1	-0.808	-0.893	46.858	-6.397	-6.397	0.000	0.000	0.000	0.000
242	A	296	PRO	0	-0.043	-0.039	43.210	-0.095	-0.095	0.000	0.000	0.000	0.000
243	A	297	ASN	0	0.036	0.022	42.003	-0.319	-0.319	0.000	0.000	0.000	0.000
244	A	298	LYS	1	0.878	0.936	42.695	6.180	6.180	0.000	0.000	0.000	0.000
245	A	299	LYS	1	0.931	0.962	43.835	6.650	6.650	0.000	0.000	0.000	0.000
246	A	300	PHE	0	-0.008	-0.013	34.646	-0.137	-0.137	0.000	0.000	0.000	0.000
247	A	301	PHE	0	0.052	0.010	39.428	-0.156	-0.156	0.000	0.000	0.000	0.000
248	A	302	LYS	1	0.942	0.975	40.871	6.660	6.660	0.000	0.000	0.000	0.000
249	A	303	LEU	0	-0.073	-0.028	37.669	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	304	VAL	0	-0.006	-0.010	34.630	-0.195	-0.195	0.000	0.000	0.000	0.000
251	A	305	GLY	0	0.018	0.021	36.983	-0.134	-0.134	0.000	0.000	0.000	0.000
252	A	306	ARG	1	0.854	0.927	32.368	9.142	9.142	0.000	0.000	0.000	0.000
253	A	307	THR	0	0.000	0.005	39.067	-0.082	-0.082	0.000	0.000	0.000	0.000
254	A	308	PHE	0	-0.026	-0.031	33.808	-0.299	-0.299	0.000	0.000	0.000	0.000
255	A	309	ASP	-1	-0.960	-0.968	39.369	-7.127	-7.127	0.000	0.000	0.000	0.000
256	A	310	TRP	0	-0.099	-0.057	35.860	-0.132	-0.132	0.000	0.000	0.000	0.000
257	A	311	HIS	0	0.034	0.028	42.438	0.469	0.469	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:54:SER)