FMO DATABASE

FMODB ID: ZL2MN

Calculation Name: 2WPD-G-Xray547

Preferred Name:

Target Type:

Ligand Name: adenosine-5'-triphosphate | adenosine-5'-diphosphate | magnesium ion

Ligand 3-letter code: ATP | ADP | MG

Ligand of Interest (LOI):

PDB ID: 2WPD

Chain ID: G

ChEMBL ID:

UniProt ID: P21306

Base Structure: X-ray

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	278
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3312694.782571
FMO2-HF: Nuclear repulsion	3204853.489917
FMO2-HF: Total energy	-107841.292654
FMO2-MP2: Total energy	-108153.822511

3D Structure

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:1:ALA)

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

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.
39.313	41.486	12.071	-7.692	-6.551	-0.094

Interaction energy analysis for fragmet #1(A:1:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.785 / q_NPA : 0.875

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	3	LEU	0	0.088	0.038	3.845	0.482	1.833	-0.016	-0.616	-0.719	0.002
5	A	5	GLU	-1	-0.798	-0.882	1.823	-118.722	-118.338	12.078	-6.979	-5.484	-0.096
6	A	6	VAL	0	-0.028	-0.014	3.561	5.322	5.621	0.010	-0.067	-0.241	0.000
258	A	258	THR	0	-0.038	-0.028	4.068	-2.415	-2.276	-0.001	-0.030	-0.107	0.000
4	A	4	LYS	1	1.035	1.012	6.749	28.506	28.506	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.893	-0.940	5.777	-20.537	-20.537	0.000	0.000	0.000	0.000
8	A	8	MET	0	-0.026	-0.012	8.435	3.882	3.882	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.974	0.994	6.547	35.498	35.498	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.012	0.010	9.244	2.925	2.925	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.940	0.975	11.118	21.767	21.767	0.000	0.000	0.000	0.000
12	A	12	SER	0	-0.010	-0.016	12.143	1.386	1.386	0.000	0.000	0.000	0.000
13	A	13	ILE	0	0.013	-0.002	11.406	1.261	1.261	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.990	1.002	14.736	20.360	20.360	0.000	0.000	0.000	0.000
15	A	15	ASN	0	-0.057	-0.029	17.219	0.312	0.312	0.000	0.000	0.000	0.000
16	A	16	ILE	0	0.030	0.016	16.169	0.882	0.882	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.893	-0.946	19.384	-13.351	-13.351	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.944	0.976	21.335	12.834	12.834	0.000	0.000	0.000	0.000
19	A	19	ILE	0	0.009	0.019	23.030	0.688	0.688	0.000	0.000	0.000	0.000
20	A	20	THR	0	-0.020	-0.039	22.824	0.359	0.359	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.999	0.996	25.206	12.028	12.028	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.028	-0.030	27.088	0.485	0.485	0.000	0.000	0.000	0.000
23	A	23	MET	0	0.011	0.018	28.569	0.609	0.609	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.870	0.930	29.825	10.314	10.314	0.000	0.000	0.000	0.000
25	A	25	ILE	0	0.028	0.012	31.654	0.338	0.338	0.000	0.000	0.000	0.000
26	A	26	VAL	0	0.016	0.005	33.265	0.336	0.336	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.008	-0.003	34.031	0.288	0.288	0.000	0.000	0.000	0.000
28	A	28	SER	0	0.004	-0.013	35.777	0.235	0.235	0.000	0.000	0.000	0.000
29	A	29	THR	0	-0.018	0.009	37.809	0.259	0.259	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.968	0.973	35.167	8.749	8.749	0.000	0.000	0.000	0.000
31	A	31	LEU	0	0.036	0.031	39.665	0.148	0.148	0.000	0.000	0.000	0.000
32	A	32	SER	0	-0.027	-0.014	41.554	0.225	0.225	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.941	0.968	43.590	6.902	6.902	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.030	0.014	43.398	0.151	0.151	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.810	-0.900	45.371	-6.712	-6.712	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.917	0.961	47.619	6.463	6.463	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.039	0.033	48.296	0.141	0.141	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.879	0.940	46.781	6.756	6.756	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.045	-0.032	50.044	0.109	0.109	0.000	0.000	0.000	0.000
40	A	40	SER	0	-0.019	-0.023	52.942	0.143	0.143	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.040	0.028	52.611	0.100	0.100	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.866	0.919	52.865	5.861	5.861	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.911	0.954	55.217	5.595	5.595	0.000	0.000	0.000	0.000
44	A	44	MET	0	0.016	0.022	57.526	0.100	0.100	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.843	-0.913	56.561	-5.592	-5.592	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.851	-0.927	57.837	-5.452	-5.452	0.000	0.000	0.000	0.000
47	A	47	ALA	0	-0.023	-0.005	60.679	0.084	0.084	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.780	-0.876	60.981	-5.176	-5.176	0.000	0.000	0.000	0.000
49	A	49	GLN	0	0.005	-0.021	59.358	0.122	0.122	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.020	-0.006	62.823	0.036	0.036	0.000	0.000	0.000	0.000
51	A	51	PHE	0	0.016	0.017	65.743	0.067	0.067	0.000	0.000	0.000	0.000
52	A	52	TYR	0	0.026	-0.007	64.230	0.067	0.067	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.848	0.942	60.737	5.158	5.158	0.000	0.000	0.000	0.000
54	A	54	ASN	0	-0.040	-0.019	66.883	0.076	0.076	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.019	0.018	69.873	0.085	0.085	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.883	-0.945	68.554	-4.617	-4.617	0.000	0.000	0.000	0.000
57	A	57	THR	0	0.009	-0.002	66.522	0.019	0.019	0.000	0.000	0.000	0.000
58	A	58	LYS	1	0.858	0.924	65.275	4.683	4.683	0.000	0.000	0.000	0.000
59	A	59	ASN	0	0.008	-0.007	61.722	0.073	0.073	0.000	0.000	0.000	0.000
60	A	60	LEU	0	0.023	0.010	64.869	-0.053	-0.053	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.813	-0.897	67.021	-4.697	-4.697	0.000	0.000	0.000	0.000
62	A	62	VAL	0	0.026	0.029	62.281	-0.027	-0.027	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.698	-0.838	60.148	-5.366	-5.366	0.000	0.000	0.000	0.000
64	A	64	ALA	0	-0.046	-0.001	63.025	-0.042	-0.042	0.000	0.000	0.000	0.000
65	A	65	THR	0	-0.038	-0.040	65.139	-0.031	-0.031	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.902	-0.970	57.367	-5.607	-5.607	0.000	0.000	0.000	0.000
67	A	67	THR	0	-0.033	-0.034	60.009	-0.105	-0.105	0.000	0.000	0.000	0.000
68	A	68	GLY	0	-0.031	-0.009	61.669	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	69	ALA	0	-0.060	-0.022	57.619	-0.019	-0.019	0.000	0.000	0.000	0.000
70	A	70	PRO	0	-0.028	0.007	59.578	-0.033	-0.033	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.908	0.950	58.119	5.274	5.274	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.797	-0.891	54.743	-5.771	-5.771	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.029	-0.015	54.137	-0.040	-0.040	0.000	0.000	0.000	0.000
74	A	74	ILE	0	0.042	0.033	49.048	-0.026	-0.026	0.000	0.000	0.000	0.000
75	A	75	VAL	0	-0.004	-0.004	49.554	-0.105	-0.105	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.013	-0.003	44.805	-0.020	-0.020	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.001	0.004	45.243	-0.075	-0.075	0.000	0.000	0.000	0.000
78	A	78	THR	0	-0.051	-0.035	39.863	-0.129	-0.129	0.000	0.000	0.000	0.000
79	A	79	SER	0	-0.042	-0.037	37.230	0.071	0.071	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.734	-0.896	37.922	-7.898	-7.898	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.808	0.921	34.000	8.271	8.271	0.000	0.000	0.000	0.000
82	A	82	GLY	0	0.057	0.028	30.582	0.033	0.033	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.047	-0.049	25.801	0.123	0.123	0.000	0.000	0.000	0.000
84	A	84	CYS	0	0.000	0.003	29.680	-0.050	-0.050	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.042	0.029	30.269	0.195	0.195	0.000	0.000	0.000	0.000
86	A	86	SER	0	-0.008	-0.012	31.321	-0.035	-0.035	0.000	0.000	0.000	0.000
87	A	87	ILE	0	0.052	0.029	33.514	0.188	0.188	0.000	0.000	0.000	0.000
88	A	88	HIS	0	0.016	-0.014	33.890	0.250	0.250	0.000	0.000	0.000	0.000
89	A	89	SER	0	-0.054	-0.026	33.172	-0.046	-0.046	0.000	0.000	0.000	0.000
90	A	90	GLN	0	0.006	0.008	35.706	0.170	0.170	0.000	0.000	0.000	0.000
91	A	91	LEU	0	0.073	0.039	38.663	0.132	0.132	0.000	0.000	0.000	0.000
92	A	92	ALA	0	0.013	0.010	38.006	0.154	0.154	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.886	0.951	37.582	8.119	8.119	0.000	0.000	0.000	0.000
94	A	94	ALA	0	-0.002	-0.008	40.890	0.124	0.124	0.000	0.000	0.000	0.000
95	A	95	VAL	0	0.057	0.025	44.096	0.118	0.118	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.848	0.931	38.347	7.910	7.910	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.975	0.991	42.806	7.176	7.176	0.000	0.000	0.000	0.000
98	A	98	HIS	1	0.997	1.022	47.063	6.106	6.106	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.010	0.004	46.257	0.083	0.083	0.000	0.000	0.000	0.000
100	A	100	ASN	0	-0.093	-0.058	46.266	-0.068	-0.068	0.000	0.000	0.000	0.000
101	A	101	ASP	-1	-0.882	-0.928	49.846	-6.038	-6.038	0.000	0.000	0.000	0.000
102	A	102	GLN	0	0.023	0.006	52.777	0.034	0.034	0.000	0.000	0.000	0.000
103	A	103	PRO	0	-0.004	0.003	51.149	-0.059	-0.059	0.000	0.000	0.000	0.000
104	A	104	ASN	0	-0.053	-0.040	51.994	-0.083	-0.083	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.011	0.022	52.787	0.057	0.057	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.872	-0.933	52.064	-6.036	-6.036	0.000	0.000	0.000	0.000
107	A	107	ILE	0	-0.031	-0.032	46.680	-0.026	-0.026	0.000	0.000	0.000	0.000
108	A	108	VAL	0	-0.006	-0.010	49.094	-0.022	-0.022	0.000	0.000	0.000	0.000
109	A	109	THR	0	-0.020	-0.008	43.680	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	110	ILE	0	0.010	-0.012	45.418	-0.023	-0.023	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.044	0.020	41.546	-0.087	-0.087	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.846	-0.930	38.080	-8.320	-8.320	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.860	0.937	31.682	9.565	9.565	0.000	0.000	0.000	0.000
114	A	114	ILE	0	0.035	0.003	37.166	-0.169	-0.169	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.939	0.984	39.415	7.943	7.943	0.000	0.000	0.000	0.000
116	A	116	MET	0	-0.057	-0.029	34.759	-0.068	-0.068	0.000	0.000	0.000	0.000
117	A	117	GLN	0	-0.085	-0.033	33.680	-0.314	-0.314	0.000	0.000	0.000	0.000
118	A	118	LEU	0	0.034	0.014	37.518	-0.031	-0.031	0.000	0.000	0.000	0.000
119	A	119	LEU	0	0.014	0.011	39.629	0.075	0.075	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.925	0.962	33.854	9.024	9.024	0.000	0.000	0.000	0.000
121	A	121	THR	0	-0.096	-0.061	39.240	-0.048	-0.048	0.000	0.000	0.000	0.000
122	A	122	HIS	0	0.062	0.046	41.708	-0.050	-0.050	0.000	0.000	0.000	0.000
123	A	123	PRO	0	-0.020	-0.015	43.292	0.087	0.087	0.000	0.000	0.000	0.000
124	A	124	ASN	0	-0.047	-0.007	45.193	0.119	0.119	0.000	0.000	0.000	0.000
125	A	125	ASN	0	0.055	0.010	48.483	-0.063	-0.063	0.000	0.000	0.000	0.000
126	A	126	ILE	0	-0.044	-0.004	43.663	0.044	0.044	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.903	0.962	47.988	5.873	5.873	0.000	0.000	0.000	0.000
128	A	128	LEU	0	0.030	0.017	49.555	0.058	0.058	0.000	0.000	0.000	0.000
129	A	129	SER	0	-0.050	-0.037	44.788	-0.181	-0.181	0.000	0.000	0.000	0.000
130	A	130	ILE	0	-0.012	0.015	46.017	0.051	0.051	0.000	0.000	0.000	0.000
131	A	131	ASN	0	0.021	-0.004	39.621	-0.237	-0.237	0.000	0.000	0.000	0.000
132	A	132	GLY	0	-0.003	0.013	41.474	0.141	0.141	0.000	0.000	0.000	0.000
133	A	133	ILE	0	0.057	0.022	42.346	0.092	0.092	0.000	0.000	0.000	0.000
134	A	134	GLY	0	0.000	-0.003	39.415	0.003	0.003	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.845	0.930	39.111	7.071	7.071	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.882	-0.956	39.979	-7.762	-7.762	0.000	0.000	0.000	0.000
137	A	137	ALA	0	-0.021	-0.019	42.904	0.009	0.009	0.000	0.000	0.000	0.000
138	A	138	PRO	0	0.005	0.023	45.587	0.074	0.074	0.000	0.000	0.000	0.000
139	A	139	THR	0	-0.032	-0.035	48.180	0.144	0.144	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.062	0.013	51.914	-0.043	-0.043	0.000	0.000	0.000	0.000
141	A	141	GLN	0	0.003	0.010	54.102	-0.017	-0.017	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.863	-0.922	48.746	-6.534	-6.534	0.000	0.000	0.000	0.000
143	A	143	SER	0	-0.033	-0.036	52.594	-0.036	-0.036	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.060	0.022	53.443	0.020	0.020	0.000	0.000	0.000	0.000
145	A	145	LEU	0	-0.014	0.005	53.422	0.050	0.050	0.000	0.000	0.000	0.000
146	A	146	ILE	0	-0.009	-0.015	49.513	-0.024	-0.024	0.000	0.000	0.000	0.000
147	A	147	ALA	0	0.026	0.009	53.590	0.017	0.017	0.000	0.000	0.000	0.000
148	A	148	ASP	-1	-0.770	-0.874	56.397	-5.402	-5.402	0.000	0.000	0.000	0.000
149	A	149	LYS	1	0.789	0.886	54.108	5.789	5.789	0.000	0.000	0.000	0.000
150	A	150	LEU	0	0.003	-0.007	52.930	0.005	0.005	0.000	0.000	0.000	0.000
151	A	151	LEU	0	0.014	0.024	56.843	0.040	0.040	0.000	0.000	0.000	0.000
152	A	152	SER	0	-0.001	-0.003	59.541	0.102	0.102	0.000	0.000	0.000	0.000
153	A	153	VAL	0	-0.065	-0.044	55.633	0.056	0.056	0.000	0.000	0.000	0.000
154	A	154	MET	0	-0.034	-0.008	54.139	-0.018	-0.018	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.938	0.981	57.657	5.154	5.154	0.000	0.000	0.000	0.000
156	A	156	ALA	0	0.067	0.020	58.345	0.065	0.065	0.000	0.000	0.000	0.000
157	A	157	GLY	0	0.029	0.013	60.142	0.021	0.021	0.000	0.000	0.000	0.000
158	A	158	THR	0	-0.089	-0.047	62.639	0.058	0.058	0.000	0.000	0.000	0.000
159	A	159	TYR	0	-0.057	-0.019	57.300	0.011	0.011	0.000	0.000	0.000	0.000
160	A	160	PRO	0	0.016	0.011	61.861	0.018	0.018	0.000	0.000	0.000	0.000
161	A	161	LYS	1	0.850	0.914	57.509	5.484	5.484	0.000	0.000	0.000	0.000
162	A	162	ILE	0	-0.001	0.008	55.974	-0.055	-0.055	0.000	0.000	0.000	0.000
163	A	163	SER	0	0.003	-0.007	53.342	-0.012	-0.012	0.000	0.000	0.000	0.000
164	A	164	ILE	0	-0.023	-0.005	50.603	-0.119	-0.119	0.000	0.000	0.000	0.000
165	A	165	PHE	0	0.025	0.002	46.527	-0.057	-0.057	0.000	0.000	0.000	0.000
166	A	166	TYR	0	0.013	-0.010	45.627	-0.105	-0.105	0.000	0.000	0.000	0.000
167	A	167	ASN	0	-0.051	-0.033	41.328	-0.065	-0.065	0.000	0.000	0.000	0.000
168	A	168	ASP	-1	-0.830	-0.907	44.286	-6.551	-6.551	0.000	0.000	0.000	0.000
169	A	169	PRO	0	-0.066	-0.047	43.017	-0.154	-0.154	0.000	0.000	0.000	0.000
170	A	170	VAL	0	0.062	0.036	44.156	0.090	0.090	0.000	0.000	0.000	0.000
171	A	171	SER	0	0.004	-0.004	41.747	0.048	0.048	0.000	0.000	0.000	0.000
172	A	172	SER	0	-0.046	-0.023	39.384	-0.183	-0.183	0.000	0.000	0.000	0.000
173	A	173	LEU	0	-0.037	-0.031	35.250	-0.272	-0.272	0.000	0.000	0.000	0.000
174	A	174	SER	0	-0.018	-0.010	37.572	-0.127	-0.127	0.000	0.000	0.000	0.000
175	A	175	PHE	0	-0.042	-0.022	36.135	0.051	0.051	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.849	-0.920	41.505	-7.201	-7.201	0.000	0.000	0.000	0.000
177	A	177	PRO	0	-0.101	-0.046	42.304	0.026	0.026	0.000	0.000	0.000	0.000
178	A	178	SER	0	0.000	-0.004	44.603	0.137	0.137	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.921	-0.967	48.282	-6.175	-6.175	0.000	0.000	0.000	0.000
180	A	180	LYS	1	0.822	0.909	51.015	5.977	5.977	0.000	0.000	0.000	0.000
181	A	181	PRO	0	0.019	0.014	54.422	-0.057	-0.057	0.000	0.000	0.000	0.000
182	A	182	ILE	0	-0.037	-0.024	56.183	0.024	0.024	0.000	0.000	0.000	0.000
183	A	183	PHE	0	-0.003	0.002	59.225	0.011	0.011	0.000	0.000	0.000	0.000
184	A	184	ASN	0	0.023	0.023	62.963	0.073	0.073	0.000	0.000	0.000	0.000
185	A	185	ALA	0	0.037	0.003	64.801	0.040	0.040	0.000	0.000	0.000	0.000
186	A	186	LYS	1	0.900	0.959	68.079	4.709	4.709	0.000	0.000	0.000	0.000
187	A	187	THR	0	-0.032	-0.034	65.344	0.029	0.029	0.000	0.000	0.000	0.000
188	A	188	ILE	0	-0.025	0.008	66.824	0.029	0.029	0.000	0.000	0.000	0.000
189	A	189	GLU	-1	-0.885	-0.949	69.889	-4.447	-4.447	0.000	0.000	0.000	0.000
190	A	190	GLN	0	-0.091	-0.045	70.428	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	191	SER	0	0.014	0.001	70.127	-0.040	-0.040	0.000	0.000	0.000	0.000
192	A	192	PRO	0	-0.032	-0.019	71.056	0.060	0.060	0.000	0.000	0.000	0.000
193	A	193	SER	0	-0.099	-0.035	72.598	0.089	0.089	0.000	0.000	0.000	0.000
194	A	194	PHE	0	0.064	0.034	73.056	-0.021	-0.021	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.040	0.008	75.166	0.013	0.013	0.000	0.000	0.000	0.000
196	A	196	LYS	1	0.875	0.937	75.289	4.295	4.295	0.000	0.000	0.000	0.000
197	A	197	PHE	0	-0.044	-0.022	73.025	-0.007	-0.007	0.000	0.000	0.000	0.000
198	A	198	GLU	-1	-0.920	-0.950	77.540	-3.903	-3.903	0.000	0.000	0.000	0.000
199	A	199	ILE	0	-0.043	-0.035	75.084	-0.068	-0.068	0.000	0.000	0.000	0.000
200	A	200	ASP	-1	-0.875	-0.908	78.862	-3.937	-3.937	0.000	0.000	0.000	0.000
201	A	201	THR	0	-0.115	-0.065	78.545	-0.070	-0.070	0.000	0.000	0.000	0.000
202	A	202	ASP	-1	-0.876	-0.943	79.891	-3.938	-3.938	0.000	0.000	0.000	0.000
203	A	203	ALA	0	-0.029	-0.029	76.390	-0.033	-0.033	0.000	0.000	0.000	0.000
204	A	204	ASN	0	-0.044	-0.028	73.141	-0.092	-0.092	0.000	0.000	0.000	0.000
205	A	205	VAL	0	0.121	0.072	72.080	-0.068	-0.068	0.000	0.000	0.000	0.000
206	A	206	PRO	0	0.021	0.005	70.380	-0.079	-0.079	0.000	0.000	0.000	0.000
207	A	207	ARG	1	0.884	0.945	68.732	4.428	4.428	0.000	0.000	0.000	0.000
208	A	208	ASP	-1	-0.813	-0.914	67.282	-4.694	-4.694	0.000	0.000	0.000	0.000
209	A	209	LEU	0	-0.008	0.003	66.063	-0.088	-0.088	0.000	0.000	0.000	0.000
210	A	210	PHE	0	0.001	0.015	61.017	-0.108	-0.108	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.935	-0.974	62.497	-5.070	-5.070	0.000	0.000	0.000	0.000
212	A	212	TYR	0	-0.034	0.001	61.686	-0.097	-0.097	0.000	0.000	0.000	0.000
213	A	213	THR	0	0.012	-0.010	60.516	-0.102	-0.102	0.000	0.000	0.000	0.000
214	A	214	LEU	0	-0.032	-0.011	56.544	-0.130	-0.130	0.000	0.000	0.000	0.000
215	A	215	ALA	0	0.024	0.010	56.638	-0.142	-0.142	0.000	0.000	0.000	0.000
216	A	216	ASN	0	-0.037	-0.031	56.024	-0.198	-0.198	0.000	0.000	0.000	0.000
217	A	217	GLN	0	0.000	0.009	55.794	-0.209	-0.209	0.000	0.000	0.000	0.000
218	A	218	MET	0	0.011	0.014	51.563	-0.163	-0.163	0.000	0.000	0.000	0.000
219	A	219	LEU	0	0.009	0.008	51.466	-0.161	-0.161	0.000	0.000	0.000	0.000
220	A	220	THR	0	-0.063	-0.054	51.234	-0.161	-0.161	0.000	0.000	0.000	0.000
221	A	221	ALA	0	0.003	0.016	49.540	-0.119	-0.119	0.000	0.000	0.000	0.000
222	A	222	MET	0	-0.041	-0.019	47.062	-0.171	-0.171	0.000	0.000	0.000	0.000
223	A	223	ALA	0	0.000	-0.007	46.347	-0.192	-0.192	0.000	0.000	0.000	0.000
224	A	224	GLN	0	-0.021	-0.014	46.892	-0.148	-0.148	0.000	0.000	0.000	0.000
225	A	225	GLY	0	0.066	0.036	44.313	-0.141	-0.141	0.000	0.000	0.000	0.000
226	A	226	TYR	0	-0.035	-0.017	40.341	-0.222	-0.222	0.000	0.000	0.000	0.000
227	A	227	ALA	0	0.023	0.006	41.319	-0.220	-0.220	0.000	0.000	0.000	0.000
228	A	228	ALA	0	0.016	0.030	41.262	-0.171	-0.171	0.000	0.000	0.000	0.000
229	A	229	GLU	-1	-0.854	-0.906	36.627	-8.791	-8.791	0.000	0.000	0.000	0.000
230	A	230	ILE	0	-0.054	-0.031	36.680	-0.350	-0.350	0.000	0.000	0.000	0.000
231	A	231	SER	0	-0.017	-0.011	36.637	-0.213	-0.213	0.000	0.000	0.000	0.000
232	A	232	ALA	0	0.025	0.022	35.018	-0.220	-0.220	0.000	0.000	0.000	0.000
233	A	233	ARG	1	0.911	0.947	31.267	9.330	9.330	0.000	0.000	0.000	0.000
234	A	234	ARG	1	0.912	0.956	31.752	8.219	8.219	0.000	0.000	0.000	0.000
235	A	235	ASN	0	0.046	0.022	32.070	-0.356	-0.356	0.000	0.000	0.000	0.000
236	A	236	ALA	0	-0.012	0.005	29.012	-0.356	-0.356	0.000	0.000	0.000	0.000
237	A	237	MET	0	-0.016	-0.014	25.965	-0.539	-0.539	0.000	0.000	0.000	0.000
238	A	238	ASP	-1	-0.819	-0.874	26.783	-10.749	-10.749	0.000	0.000	0.000	0.000
239	A	239	ASN	0	0.009	-0.001	26.244	-0.493	-0.493	0.000	0.000	0.000	0.000
240	A	240	ALA	0	-0.024	-0.005	23.086	-0.543	-0.543	0.000	0.000	0.000	0.000
241	A	241	SER	0	0.006	-0.006	21.975	-0.732	-0.732	0.000	0.000	0.000	0.000
242	A	242	LYS	1	0.943	0.987	22.058	12.381	12.381	0.000	0.000	0.000	0.000
243	A	243	ASN	0	0.009	-0.002	20.049	-0.313	-0.313	0.000	0.000	0.000	0.000
244	A	244	ALA	0	-0.015	-0.007	17.746	-0.937	-0.937	0.000	0.000	0.000	0.000
245	A	245	GLY	0	0.072	0.026	17.133	-0.947	-0.947	0.000	0.000	0.000	0.000
246	A	246	ASP	-1	-0.902	-0.949	17.717	-15.932	-15.932	0.000	0.000	0.000	0.000
247	A	247	MET	0	-0.050	-0.020	12.969	-1.178	-1.178	0.000	0.000	0.000	0.000
248	A	248	ILE	0	-0.027	-0.001	12.957	-1.903	-1.903	0.000	0.000	0.000	0.000
249	A	249	ASN	0	-0.004	0.002	13.685	-0.585	-0.585	0.000	0.000	0.000	0.000
250	A	250	ARG	1	0.988	1.003	12.348	18.143	18.143	0.000	0.000	0.000	0.000
251	A	251	TYR	0	-0.005	-0.023	7.054	-2.266	-2.266	0.000	0.000	0.000	0.000
252	A	252	SER	0	-0.025	-0.031	8.943	-1.899	-1.899	0.000	0.000	0.000	0.000
253	A	253	ILE	0	0.040	0.020	11.197	-0.594	-0.594	0.000	0.000	0.000	0.000
254	A	254	LEU	0	-0.030	-0.021	5.385	-0.414	-0.414	0.000	0.000	0.000	0.000
255	A	255	TYR	0	-0.053	-0.019	6.791	-2.514	-2.514	0.000	0.000	0.000	0.000
256	A	256	ASN	0	0.007	0.006	8.097	-0.050	-0.050	0.000	0.000	0.000	0.000
257	A	257	ARG	1	1.009	1.014	8.183	26.591	26.591	0.000	0.000	0.000	0.000
259	A	259	ARG	1	0.923	0.958	6.615	20.846	20.846	0.000	0.000	0.000	0.000
260	A	260	GLN	0	-0.002	-0.009	9.898	0.488	0.488	0.000	0.000	0.000	0.000
261	A	261	ALA	0	0.011	0.019	8.238	1.276	1.276	0.000	0.000	0.000	0.000
262	A	262	VAL	0	-0.050	-0.024	8.338	0.053	0.053	0.000	0.000	0.000	0.000
263	A	263	ILE	0	0.039	0.017	10.961	1.217	1.217	0.000	0.000	0.000	0.000
264	A	264	THR	0	-0.024	-0.015	13.748	1.766	1.766	0.000	0.000	0.000	0.000
265	A	265	ASN	0	-0.031	-0.020	10.170	2.282	2.282	0.000	0.000	0.000	0.000
266	A	266	GLU	-1	-0.877	-0.940	14.129	-19.730	-19.730	0.000	0.000	0.000	0.000
267	A	267	LEU	0	-0.005	0.003	15.935	1.173	1.173	0.000	0.000	0.000	0.000
268	A	268	VAL	0	0.012	0.004	16.820	0.979	0.979	0.000	0.000	0.000	0.000
269	A	269	ASP	-1	-0.899	-0.929	15.741	-18.598	-18.598	0.000	0.000	0.000	0.000
270	A	270	ILE	0	-0.049	-0.025	18.970	0.986	0.986	0.000	0.000	0.000	0.000
271	A	271	ILE	0	-0.018	-0.016	21.770	0.774	0.774	0.000	0.000	0.000	0.000
272	A	272	THR	0	-0.027	-0.015	20.934	0.716	0.716	0.000	0.000	0.000	0.000
273	A	273	GLY	0	-0.030	-0.015	23.021	0.481	0.481	0.000	0.000	0.000	0.000
274	A	274	ALA	0	-0.042	-0.026	24.786	0.522	0.522	0.000	0.000	0.000	0.000
275	A	275	SER	0	-0.062	-0.038	26.442	0.524	0.524	0.000	0.000	0.000	0.000
276	A	276	SER	0	-0.070	-0.019	28.225	0.197	0.197	0.000	0.000	0.000	0.000
277	A	277	LEU	0	-0.024	-0.022	29.639	0.316	0.316	0.000	0.000	0.000	0.000
278	A	278	GLY	-1	-0.945	-0.956	32.916	-8.933	-8.933	0.000	0.000	0.000	0.000

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