FMO DATABASE

FMODB ID: YRQ42

Calculation Name: 1MZR-A-Xray547

Preferred Name:

Target Type:

Ligand Name: phosphate ion

Ligand 3-letter code: PO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1MZR

Chain ID: A

ChEMBL ID:

UniProt ID: Q46857

Base Structure: X-ray

Registration Date: 2025-10-05

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	274
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3981605.919534
FMO2-HF: Nuclear repulsion	3874333.668689
FMO2-HF: Total energy	-107272.250845
FMO2-MP2: Total energy	-107590.647523

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:3:ALA)

Summations of interaction energy for fragment #1(A:3: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.
-133.12	-127.957	8.456	-7.524	-6.094	-0.092

Interaction energy analysis for fragmet #1(A:3:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.775 / q_NPA : 0.880

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	5	PRO	0	0.034	0.015	3.844	-1.823	-0.506	-0.007	-0.572	-0.737	0.000
244	A	246	TRP	0	0.024	0.023	3.157	-1.065	0.187	0.025	-0.583	-0.695	-0.003
245	A	247	ASP	-1	-0.864	-0.931	1.862	-95.112	-92.706	8.438	-6.320	-4.523	-0.089
246	A	248	PHE	0	0.002	0.005	3.809	7.155	7.343	0.000	-0.049	-0.139	0.000
4	A	6	THR	0	-0.023	-0.023	5.360	0.936	0.936	0.000	0.000	0.000	0.000
5	A	7	VAL	0	-0.017	-0.010	7.551	1.987	1.987	0.000	0.000	0.000	0.000
6	A	8	ILE	0	0.002	0.003	11.042	-0.100	-0.100	0.000	0.000	0.000	0.000
7	A	9	LYS	1	0.939	0.968	14.044	18.327	18.327	0.000	0.000	0.000	0.000
8	A	10	LEU	0	0.031	0.017	16.879	0.159	0.159	0.000	0.000	0.000	0.000
9	A	11	GLN	0	-0.005	-0.009	20.248	0.033	0.033	0.000	0.000	0.000	0.000
10	A	12	ASP	-1	-0.763	-0.868	23.311	-12.314	-12.314	0.000	0.000	0.000	0.000
11	A	13	GLY	0	-0.028	-0.005	21.781	0.315	0.315	0.000	0.000	0.000	0.000
12	A	14	ASN	0	-0.049	-0.015	20.858	-0.533	-0.533	0.000	0.000	0.000	0.000
13	A	15	VAL	0	-0.033	-0.025	14.445	-0.481	-0.481	0.000	0.000	0.000	0.000
14	A	16	MET	0	0.013	0.027	15.797	0.457	0.457	0.000	0.000	0.000	0.000
15	A	17	PRO	0	-0.009	-0.010	12.377	-1.214	-1.214	0.000	0.000	0.000	0.000
16	A	18	GLN	0	-0.047	0.003	10.055	-0.626	-0.626	0.000	0.000	0.000	0.000
17	A	19	LEU	0	-0.007	0.000	10.360	0.691	0.691	0.000	0.000	0.000	0.000
18	A	20	GLY	0	0.021	0.002	12.716	-0.429	-0.429	0.000	0.000	0.000	0.000
19	A	21	LEU	0	-0.036	-0.016	15.990	0.065	0.065	0.000	0.000	0.000	0.000
20	A	22	GLY	0	0.022	0.004	18.711	0.654	0.654	0.000	0.000	0.000	0.000
21	A	23	VAL	0	-0.038	-0.027	21.683	0.190	0.190	0.000	0.000	0.000	0.000
22	A	24	TRP	0	0.023	-0.021	24.844	0.548	0.548	0.000	0.000	0.000	0.000
23	A	25	GLN	0	0.013	-0.017	28.012	-0.015	-0.015	0.000	0.000	0.000	0.000
24	A	26	ALA	0	-0.022	0.031	28.797	0.255	0.255	0.000	0.000	0.000	0.000
25	A	27	SER	0	0.028	-0.006	30.831	0.056	0.056	0.000	0.000	0.000	0.000
26	A	28	ASN	0	0.064	0.007	30.753	-0.533	-0.533	0.000	0.000	0.000	0.000
27	A	29	GLU	-1	-0.883	-0.936	30.330	-9.787	-9.787	0.000	0.000	0.000	0.000
28	A	30	GLU	-1	-0.848	-0.886	28.008	-11.042	-11.042	0.000	0.000	0.000	0.000
29	A	31	VAL	0	-0.008	-0.008	26.416	-0.633	-0.633	0.000	0.000	0.000	0.000
30	A	32	ILE	0	-0.008	-0.006	25.539	-0.544	-0.544	0.000	0.000	0.000	0.000
31	A	33	THR	0	-0.040	-0.024	24.494	-0.477	-0.477	0.000	0.000	0.000	0.000
32	A	34	ALA	0	-0.021	-0.018	22.300	-0.678	-0.678	0.000	0.000	0.000	0.000
33	A	35	ILE	0	0.026	0.008	20.782	-0.956	-0.956	0.000	0.000	0.000	0.000
34	A	36	GLN	0	-0.028	-0.010	20.441	-0.683	-0.683	0.000	0.000	0.000	0.000
35	A	37	LYS	1	0.882	0.940	16.981	16.977	16.977	0.000	0.000	0.000	0.000
36	A	38	ALA	0	-0.003	-0.005	16.519	-1.274	-1.274	0.000	0.000	0.000	0.000
37	A	39	LEU	0	-0.017	-0.005	15.489	-1.585	-1.585	0.000	0.000	0.000	0.000
38	A	40	GLU	-1	-0.863	-0.903	15.946	-17.831	-17.831	0.000	0.000	0.000	0.000
39	A	41	VAL	0	-0.069	-0.036	11.637	-0.988	-0.988	0.000	0.000	0.000	0.000
40	A	42	GLY	0	0.026	0.017	11.112	-2.747	-2.747	0.000	0.000	0.000	0.000
41	A	43	TYR	0	-0.079	-0.047	12.062	-0.998	-0.998	0.000	0.000	0.000	0.000
42	A	44	ARG	1	0.880	0.924	13.589	21.906	21.906	0.000	0.000	0.000	0.000
43	A	45	SER	0	0.008	0.029	15.452	1.201	1.201	0.000	0.000	0.000	0.000
44	A	46	ILE	0	-0.007	-0.006	17.058	-0.489	-0.489	0.000	0.000	0.000	0.000
45	A	47	ASP	-1	-0.800	-0.887	20.277	-12.787	-12.787	0.000	0.000	0.000	0.000
46	A	48	THR	0	0.030	0.015	22.619	0.195	0.195	0.000	0.000	0.000	0.000
47	A	49	ALA	0	-0.017	-0.023	26.377	0.003	0.003	0.000	0.000	0.000	0.000
48	A	50	ALA	0	0.101	0.079	29.875	0.120	0.120	0.000	0.000	0.000	0.000
49	A	51	ALA	0	-0.042	-0.025	32.822	0.298	0.298	0.000	0.000	0.000	0.000
50	A	52	TYR	0	-0.021	-0.020	27.747	0.367	0.367	0.000	0.000	0.000	0.000
51	A	53	LYS	1	0.870	0.944	32.986	8.680	8.680	0.000	0.000	0.000	0.000
52	A	54	ASN	0	0.021	0.007	29.836	0.056	0.056	0.000	0.000	0.000	0.000
53	A	55	GLU	-1	-0.766	-0.858	30.251	-10.402	-10.402	0.000	0.000	0.000	0.000
54	A	56	GLU	-1	-0.877	-0.944	30.987	-8.929	-8.929	0.000	0.000	0.000	0.000
55	A	57	GLY	0	-0.035	-0.014	30.933	-0.019	-0.019	0.000	0.000	0.000	0.000
56	A	58	VAL	0	-0.020	-0.019	25.576	-0.343	-0.343	0.000	0.000	0.000	0.000
57	A	59	GLY	0	0.051	0.029	27.357	-0.344	-0.344	0.000	0.000	0.000	0.000
58	A	60	LYS	1	0.935	0.966	29.015	9.105	9.105	0.000	0.000	0.000	0.000
59	A	61	ALA	0	-0.015	-0.005	25.214	-0.097	-0.097	0.000	0.000	0.000	0.000
60	A	62	LEU	0	-0.023	-0.013	23.144	-0.499	-0.499	0.000	0.000	0.000	0.000
61	A	63	LYS	1	0.835	0.927	25.545	10.577	10.577	0.000	0.000	0.000	0.000
62	A	64	ASN	0	-0.034	-0.020	26.823	0.270	0.270	0.000	0.000	0.000	0.000
63	A	65	ALA	0	-0.024	0.006	21.665	-0.246	-0.246	0.000	0.000	0.000	0.000
64	A	66	SER	0	-0.010	-0.013	21.420	0.242	0.242	0.000	0.000	0.000	0.000
65	A	67	VAL	0	-0.052	-0.011	18.043	-0.185	-0.185	0.000	0.000	0.000	0.000
66	A	68	ASN	0	0.001	-0.010	20.408	1.374	1.374	0.000	0.000	0.000	0.000
67	A	69	ARG	1	0.815	0.859	21.330	12.487	12.487	0.000	0.000	0.000	0.000
68	A	70	GLU	-1	-0.945	-0.968	20.869	-13.653	-13.653	0.000	0.000	0.000	0.000
69	A	71	GLU	-1	-0.892	-0.933	16.849	-18.396	-18.396	0.000	0.000	0.000	0.000
70	A	72	LEU	0	-0.063	-0.026	17.251	-1.204	-1.204	0.000	0.000	0.000	0.000
71	A	73	PHE	0	0.045	0.011	17.931	0.647	0.647	0.000	0.000	0.000	0.000
72	A	74	ILE	0	-0.017	-0.026	19.758	-0.319	-0.319	0.000	0.000	0.000	0.000
73	A	75	THR	0	0.026	0.003	21.368	0.345	0.345	0.000	0.000	0.000	0.000
74	A	76	THR	0	-0.010	-0.033	23.960	0.044	0.044	0.000	0.000	0.000	0.000
75	A	77	LYS	1	0.796	0.893	24.856	12.269	12.269	0.000	0.000	0.000	0.000
76	A	78	LEU	0	0.028	0.032	29.986	0.208	0.208	0.000	0.000	0.000	0.000
77	A	79	TRP	0	-0.033	-0.032	33.559	-0.285	-0.285	0.000	0.000	0.000	0.000
78	A	80	ASN	0	0.051	0.011	35.707	-0.042	-0.042	0.000	0.000	0.000	0.000
79	A	81	ASP	-1	-0.893	-0.937	38.114	-7.664	-7.664	0.000	0.000	0.000	0.000
80	A	82	ASP	-1	-0.824	-0.908	38.157	-7.914	-7.914	0.000	0.000	0.000	0.000
81	A	83	HIS	0	-0.031	-0.020	35.684	0.026	0.026	0.000	0.000	0.000	0.000
82	A	84	LYS	1	0.847	0.905	39.813	6.915	6.915	0.000	0.000	0.000	0.000
83	A	85	ARG	1	0.824	0.920	41.458	7.572	7.572	0.000	0.000	0.000	0.000
84	A	86	PRO	0	0.044	0.019	36.856	-0.091	-0.091	0.000	0.000	0.000	0.000
85	A	87	ARG	1	0.798	0.843	37.131	7.668	7.668	0.000	0.000	0.000	0.000
86	A	88	GLU	-1	-0.937	-0.969	39.082	-7.335	-7.335	0.000	0.000	0.000	0.000
87	A	89	ALA	0	0.036	0.013	36.680	-0.086	-0.086	0.000	0.000	0.000	0.000
88	A	90	LEU	0	0.012	0.020	31.907	-0.179	-0.179	0.000	0.000	0.000	0.000
89	A	91	LEU	0	0.013	0.000	34.775	-0.178	-0.178	0.000	0.000	0.000	0.000
90	A	92	ASP	-1	-0.854	-0.898	37.216	-8.429	-8.429	0.000	0.000	0.000	0.000
91	A	93	SER	0	0.020	-0.025	32.034	-0.041	-0.041	0.000	0.000	0.000	0.000
92	A	94	LEU	0	-0.052	-0.013	30.850	-0.270	-0.270	0.000	0.000	0.000	0.000
93	A	95	LYS	1	0.942	0.975	33.260	7.957	7.957	0.000	0.000	0.000	0.000
94	A	96	LYS	1	0.766	0.865	34.223	8.518	8.518	0.000	0.000	0.000	0.000
95	A	97	LEU	0	0.005	-0.012	27.850	-0.181	-0.181	0.000	0.000	0.000	0.000
96	A	98	GLN	0	-0.059	-0.025	30.081	-0.436	-0.436	0.000	0.000	0.000	0.000
97	A	99	LEU	0	-0.044	-0.021	26.929	-0.240	-0.240	0.000	0.000	0.000	0.000
98	A	100	ASP	-1	-0.889	-0.946	30.807	-9.724	-9.724	0.000	0.000	0.000	0.000
99	A	101	TYR	0	-0.046	-0.019	23.886	0.354	0.354	0.000	0.000	0.000	0.000
100	A	102	ILE	0	-0.016	0.008	26.406	-0.323	-0.323	0.000	0.000	0.000	0.000
101	A	103	ASP	-1	-0.774	-0.863	22.164	-13.496	-13.496	0.000	0.000	0.000	0.000
102	A	104	LEU	0	0.003	-0.003	21.525	0.110	0.110	0.000	0.000	0.000	0.000
103	A	105	TYR	0	0.032	0.016	24.746	0.081	0.081	0.000	0.000	0.000	0.000
104	A	106	LEU	0	-0.023	-0.009	23.964	0.065	0.065	0.000	0.000	0.000	0.000
105	A	107	MET	0	0.005	0.016	28.503	0.314	0.314	0.000	0.000	0.000	0.000
106	A	108	HIS	0	0.001	-0.003	29.976	-0.131	-0.131	0.000	0.000	0.000	0.000
107	A	109	TRP	0	0.057	0.005	31.179	-0.227	-0.227	0.000	0.000	0.000	0.000
108	A	110	PRO	0	0.014	0.020	33.194	0.146	0.146	0.000	0.000	0.000	0.000
109	A	111	VAL	0	-0.004	0.002	35.855	0.185	0.185	0.000	0.000	0.000	0.000
110	A	112	PRO	0	0.014	0.001	38.206	0.184	0.184	0.000	0.000	0.000	0.000
111	A	113	ALA	0	0.004	0.008	40.978	0.159	0.159	0.000	0.000	0.000	0.000
112	A	114	ILE	0	-0.015	-0.007	42.625	0.172	0.172	0.000	0.000	0.000	0.000
113	A	115	ASP	-1	-0.840	-0.880	42.189	-7.238	-7.238	0.000	0.000	0.000	0.000
114	A	116	HIS	0	0.016	0.001	42.053	0.179	0.179	0.000	0.000	0.000	0.000
115	A	117	TYR	0	0.036	0.013	36.795	-0.151	-0.151	0.000	0.000	0.000	0.000
116	A	118	VAL	0	0.015	0.009	37.706	-0.222	-0.222	0.000	0.000	0.000	0.000
117	A	119	GLU	-1	-0.843	-0.922	39.721	-7.287	-7.287	0.000	0.000	0.000	0.000
118	A	120	ALA	0	0.016	0.023	36.935	-0.066	-0.066	0.000	0.000	0.000	0.000
119	A	121	TRP	0	-0.004	-0.015	29.753	-0.207	-0.207	0.000	0.000	0.000	0.000
120	A	122	LYS	1	0.889	0.944	36.248	7.310	7.310	0.000	0.000	0.000	0.000
121	A	123	GLY	0	-0.002	0.001	38.801	0.034	0.034	0.000	0.000	0.000	0.000
122	A	124	MET	0	-0.059	-0.036	30.925	-0.019	-0.019	0.000	0.000	0.000	0.000
123	A	125	ILE	0	0.038	0.020	33.955	-0.190	-0.190	0.000	0.000	0.000	0.000
124	A	126	GLU	-1	-0.861	-0.907	35.156	-8.049	-8.049	0.000	0.000	0.000	0.000
125	A	127	LEU	0	-0.004	-0.004	34.673	-0.023	-0.023	0.000	0.000	0.000	0.000
126	A	128	GLN	0	-0.037	-0.022	27.978	0.065	0.065	0.000	0.000	0.000	0.000
127	A	129	LYS	1	0.797	0.880	32.415	7.993	7.993	0.000	0.000	0.000	0.000
128	A	130	GLU	-1	-0.817	-0.860	34.946	-8.053	-8.053	0.000	0.000	0.000	0.000
129	A	131	GLY	0	-0.030	-0.005	31.443	0.006	0.006	0.000	0.000	0.000	0.000
130	A	132	LEU	0	-0.013	-0.008	30.781	-0.331	-0.331	0.000	0.000	0.000	0.000
131	A	133	ILE	0	-0.011	-0.004	28.224	-0.243	-0.243	0.000	0.000	0.000	0.000
132	A	134	LYS	1	0.891	0.974	24.473	11.592	11.592	0.000	0.000	0.000	0.000
133	A	135	SER	0	-0.023	-0.038	23.571	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	136	ILE	0	-0.005	0.012	25.784	-0.009	-0.009	0.000	0.000	0.000	0.000
135	A	137	GLY	0	0.025	-0.019	26.475	-0.222	-0.222	0.000	0.000	0.000	0.000
136	A	138	VAL	0	-0.033	-0.008	27.192	0.384	0.384	0.000	0.000	0.000	0.000
137	A	139	CYS	0	0.003	0.012	26.694	-0.690	-0.690	0.000	0.000	0.000	0.000
138	A	140	ASN	0	-0.054	-0.027	27.779	0.169	0.169	0.000	0.000	0.000	0.000
139	A	141	PHE	0	0.053	0.020	29.332	0.419	0.419	0.000	0.000	0.000	0.000
140	A	142	GLN	0	-0.021	-0.020	30.195	-0.625	-0.625	0.000	0.000	0.000	0.000
141	A	143	ILE	0	0.012	-0.005	31.617	0.067	0.067	0.000	0.000	0.000	0.000
142	A	144	HIS	0	0.004	0.004	33.532	-0.056	-0.056	0.000	0.000	0.000	0.000
143	A	145	HIS	0	0.038	0.026	34.276	-0.092	-0.092	0.000	0.000	0.000	0.000
144	A	146	LEU	0	-0.006	-0.007	29.600	0.008	0.008	0.000	0.000	0.000	0.000
145	A	147	GLN	0	-0.056	-0.041	33.529	-0.206	-0.206	0.000	0.000	0.000	0.000
146	A	148	ARG	1	0.785	0.868	36.269	7.479	7.479	0.000	0.000	0.000	0.000
147	A	149	LEU	0	0.003	0.004	33.189	0.129	0.129	0.000	0.000	0.000	0.000
148	A	150	ILE	0	-0.029	0.003	31.784	0.022	0.022	0.000	0.000	0.000	0.000
149	A	151	ASP	-1	-0.848	-0.933	35.833	-7.895	-7.895	0.000	0.000	0.000	0.000
150	A	152	GLU	-1	-0.860	-0.920	39.447	-7.092	-7.092	0.000	0.000	0.000	0.000
151	A	153	THR	0	-0.081	-0.064	36.491	0.016	0.016	0.000	0.000	0.000	0.000
152	A	154	GLY	0	-0.023	0.006	36.552	0.015	0.015	0.000	0.000	0.000	0.000
153	A	155	VAL	0	-0.043	-0.016	31.873	-0.252	-0.252	0.000	0.000	0.000	0.000
154	A	156	THR	0	-0.003	-0.001	28.520	0.093	0.093	0.000	0.000	0.000	0.000
155	A	157	PRO	0	-0.015	-0.003	28.225	-0.232	-0.232	0.000	0.000	0.000	0.000
156	A	158	VAL	0	0.021	0.008	23.474	-0.203	-0.203	0.000	0.000	0.000	0.000
157	A	159	ILE	0	-0.016	-0.002	19.724	-0.621	-0.621	0.000	0.000	0.000	0.000
158	A	160	ASN	0	-0.020	-0.025	23.499	0.661	0.661	0.000	0.000	0.000	0.000
159	A	161	GLN	0	-0.037	-0.039	22.261	0.019	0.019	0.000	0.000	0.000	0.000
160	A	162	ILE	0	-0.033	-0.019	23.525	0.644	0.644	0.000	0.000	0.000	0.000
161	A	163	GLU	-1	-0.707	-0.835	23.673	-11.401	-11.401	0.000	0.000	0.000	0.000
162	A	164	LEU	0	0.019	0.007	20.151	0.353	0.353	0.000	0.000	0.000	0.000
163	A	165	HIS	0	-0.017	-0.030	21.089	-1.004	-1.004	0.000	0.000	0.000	0.000
164	A	166	PRO	0	-0.003	-0.002	20.095	0.476	0.476	0.000	0.000	0.000	0.000
165	A	167	LEU	0	0.037	0.038	22.718	0.311	0.311	0.000	0.000	0.000	0.000
166	A	168	MET	0	-0.078	-0.011	25.378	0.715	0.715	0.000	0.000	0.000	0.000
167	A	169	GLN	0	-0.003	-0.020	22.714	-0.624	-0.624	0.000	0.000	0.000	0.000
168	A	170	GLN	0	-0.020	-0.016	23.523	-0.040	-0.040	0.000	0.000	0.000	0.000
169	A	171	ARG	1	0.910	0.958	20.587	13.687	13.687	0.000	0.000	0.000	0.000
170	A	172	GLN	0	0.002	0.003	25.828	0.005	0.005	0.000	0.000	0.000	0.000
171	A	173	LEU	0	0.053	0.029	27.105	0.015	0.015	0.000	0.000	0.000	0.000
172	A	174	HIS	0	0.037	0.036	18.828	0.432	0.432	0.000	0.000	0.000	0.000
173	A	175	ALA	0	0.039	0.021	24.000	-0.176	-0.176	0.000	0.000	0.000	0.000
174	A	176	TRP	0	0.016	0.016	25.547	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	177	ASN	0	0.049	0.006	24.051	0.621	0.621	0.000	0.000	0.000	0.000
176	A	178	ALA	0	0.049	0.033	22.152	0.080	0.080	0.000	0.000	0.000	0.000
177	A	179	THR	0	-0.080	-0.051	23.758	0.090	0.090	0.000	0.000	0.000	0.000
178	A	180	HIS	1	0.805	0.901	27.061	10.195	10.195	0.000	0.000	0.000	0.000
179	A	181	LYS	1	0.889	0.952	23.842	11.578	11.578	0.000	0.000	0.000	0.000
180	A	182	ILE	0	-0.004	0.019	24.109	-0.129	-0.129	0.000	0.000	0.000	0.000
181	A	183	GLN	0	-0.061	-0.040	17.141	-0.331	-0.331	0.000	0.000	0.000	0.000
182	A	184	THR	0	0.008	-0.015	20.379	0.631	0.631	0.000	0.000	0.000	0.000
183	A	185	GLU	-1	-0.818	-0.903	18.576	-16.026	-16.026	0.000	0.000	0.000	0.000
184	A	186	SER	0	-0.013	-0.016	18.265	0.946	0.946	0.000	0.000	0.000	0.000
185	A	187	TRP	0	0.011	-0.005	19.581	-0.711	-0.711	0.000	0.000	0.000	0.000
186	A	188	SER	0	-0.043	-0.041	22.325	0.419	0.419	0.000	0.000	0.000	0.000
187	A	189	PRO	0	0.034	0.033	17.804	0.390	0.390	0.000	0.000	0.000	0.000
188	A	190	LEU	0	-0.003	-0.004	17.455	-0.064	-0.064	0.000	0.000	0.000	0.000
189	A	191	ALA	0	0.017	0.004	21.015	0.428	0.428	0.000	0.000	0.000	0.000
190	A	192	GLN	0	-0.045	-0.025	24.519	0.537	0.537	0.000	0.000	0.000	0.000
191	A	193	GLY	0	0.015	0.011	24.522	0.429	0.429	0.000	0.000	0.000	0.000
192	A	194	GLY	0	0.019	0.027	23.674	-0.077	-0.077	0.000	0.000	0.000	0.000
193	A	195	LYS	1	0.946	0.971	24.485	9.901	9.901	0.000	0.000	0.000	0.000
194	A	196	GLY	0	-0.006	-0.013	28.115	0.203	0.203	0.000	0.000	0.000	0.000
195	A	197	VAL	0	-0.023	-0.019	21.756	-0.129	-0.129	0.000	0.000	0.000	0.000
196	A	198	PHE	0	0.025	-0.010	19.721	-0.301	-0.301	0.000	0.000	0.000	0.000
197	A	199	ASP	-1	-0.820	-0.883	23.186	-11.489	-11.489	0.000	0.000	0.000	0.000
198	A	200	GLN	0	-0.034	-0.012	24.724	0.459	0.459	0.000	0.000	0.000	0.000
199	A	201	LYS	1	0.810	0.889	24.096	11.681	11.681	0.000	0.000	0.000	0.000
200	A	202	VAL	0	0.049	0.030	20.612	-0.334	-0.334	0.000	0.000	0.000	0.000
201	A	203	ILE	0	0.030	0.009	18.869	-0.771	-0.771	0.000	0.000	0.000	0.000
202	A	204	ARG	1	0.891	0.941	19.230	11.387	11.387	0.000	0.000	0.000	0.000
203	A	205	ASP	-1	-0.757	-0.869	20.287	-13.429	-13.429	0.000	0.000	0.000	0.000
204	A	206	LEU	0	-0.011	-0.007	16.304	-0.529	-0.529	0.000	0.000	0.000	0.000
205	A	207	ALA	0	-0.019	-0.007	15.843	-1.254	-1.254	0.000	0.000	0.000	0.000
206	A	208	ASP	-1	-0.932	-0.968	16.295	-15.741	-15.741	0.000	0.000	0.000	0.000
207	A	209	LYS	1	0.737	0.874	14.792	19.481	19.481	0.000	0.000	0.000	0.000
208	A	210	TYR	0	-0.073	-0.087	11.263	-1.216	-1.216	0.000	0.000	0.000	0.000
209	A	211	GLY	0	-0.002	0.021	12.132	-1.730	-1.730	0.000	0.000	0.000	0.000
210	A	212	LYS	1	0.760	0.882	7.792	34.320	34.320	0.000	0.000	0.000	0.000
211	A	213	THR	0	-0.029	-0.061	13.654	1.286	1.286	0.000	0.000	0.000	0.000
212	A	214	PRO	0	0.035	-0.002	15.592	-0.705	-0.705	0.000	0.000	0.000	0.000
213	A	215	ALA	0	0.001	0.002	16.935	-0.012	-0.012	0.000	0.000	0.000	0.000
214	A	216	GLN	0	0.032	0.023	11.673	0.559	0.559	0.000	0.000	0.000	0.000
215	A	217	ILE	0	-0.014	0.011	12.502	-1.408	-1.408	0.000	0.000	0.000	0.000
216	A	218	VAL	0	-0.013	-0.010	14.319	-0.113	-0.113	0.000	0.000	0.000	0.000
217	A	219	ILE	0	-0.018	-0.013	11.411	0.382	0.382	0.000	0.000	0.000	0.000
218	A	220	ARG	1	0.816	0.893	5.307	37.581	37.581	0.000	0.000	0.000	0.000
219	A	221	TRP	0	0.030	0.010	11.082	0.007	0.007	0.000	0.000	0.000	0.000
220	A	222	HIS	0	-0.033	-0.007	14.118	0.626	0.626	0.000	0.000	0.000	0.000
221	A	223	LEU	0	-0.005	0.006	7.969	0.430	0.430	0.000	0.000	0.000	0.000
222	A	224	ASP	-1	-0.761	-0.863	9.003	-30.177	-30.177	0.000	0.000	0.000	0.000
223	A	225	SER	0	-0.064	-0.040	11.483	1.330	1.330	0.000	0.000	0.000	0.000
224	A	226	GLY	0	-0.046	-0.017	13.356	1.210	1.210	0.000	0.000	0.000	0.000
225	A	227	LEU	0	-0.029	-0.003	14.506	0.979	0.979	0.000	0.000	0.000	0.000
226	A	228	VAL	0	0.042	0.031	13.833	-1.711	-1.711	0.000	0.000	0.000	0.000
227	A	229	VAL	0	-0.041	-0.020	13.075	1.143	1.143	0.000	0.000	0.000	0.000
228	A	230	ILE	0	0.035	0.034	15.504	-0.927	-0.927	0.000	0.000	0.000	0.000
229	A	231	PRO	0	-0.035	-0.016	15.470	1.115	1.115	0.000	0.000	0.000	0.000
230	A	232	LYS	1	0.904	0.973	18.651	12.027	12.027	0.000	0.000	0.000	0.000
231	A	233	SER	0	-0.038	-0.035	19.938	0.403	0.403	0.000	0.000	0.000	0.000
232	A	234	VAL	0	0.077	0.037	21.975	-0.271	-0.271	0.000	0.000	0.000	0.000
233	A	235	THR	0	-0.033	-0.002	22.482	0.365	0.365	0.000	0.000	0.000	0.000
234	A	236	PRO	0	0.078	0.021	20.610	-0.740	-0.740	0.000	0.000	0.000	0.000
235	A	237	SER	0	0.027	0.015	18.707	-0.781	-0.781	0.000	0.000	0.000	0.000
236	A	238	ARG	1	0.977	0.972	17.217	12.776	12.776	0.000	0.000	0.000	0.000
237	A	239	ILE	0	-0.043	0.011	16.683	-0.804	-0.804	0.000	0.000	0.000	0.000
238	A	240	ALA	0	0.044	0.030	13.882	-1.178	-1.178	0.000	0.000	0.000	0.000
239	A	241	GLU	-1	-0.845	-0.892	12.494	-19.850	-19.850	0.000	0.000	0.000	0.000
240	A	242	ASN	0	0.005	-0.027	12.415	-1.653	-1.653	0.000	0.000	0.000	0.000
241	A	243	PHE	0	0.040	0.018	9.138	-0.868	-0.868	0.000	0.000	0.000	0.000
242	A	244	ASP	-1	-0.869	-0.921	7.965	-39.231	-39.231	0.000	0.000	0.000	0.000
243	A	245	VAL	0	0.009	0.004	7.493	1.404	1.404	0.000	0.000	0.000	0.000
247	A	249	ARG	1	0.850	0.916	6.238	23.611	23.611	0.000	0.000	0.000	0.000
248	A	250	LEU	0	-0.018	0.011	8.466	1.392	1.392	0.000	0.000	0.000	0.000
249	A	251	ASP	-1	-0.851	-0.932	12.264	-20.907	-20.907	0.000	0.000	0.000	0.000
250	A	252	LYS	1	0.918	0.941	14.606	15.058	15.058	0.000	0.000	0.000	0.000
251	A	253	ASP	-1	-0.878	-0.945	17.046	-14.007	-14.007	0.000	0.000	0.000	0.000
252	A	254	GLU	-1	-0.735	-0.829	14.990	-19.545	-19.545	0.000	0.000	0.000	0.000
253	A	255	LEU	0	-0.005	-0.006	13.909	0.461	0.461	0.000	0.000	0.000	0.000
254	A	256	GLY	0	-0.024	-0.007	17.852	0.644	0.644	0.000	0.000	0.000	0.000
255	A	257	GLU	-1	-0.858	-0.927	21.102	-11.755	-11.755	0.000	0.000	0.000	0.000
256	A	258	ILE	0	0.017	0.003	17.209	0.542	0.542	0.000	0.000	0.000	0.000
257	A	259	ALA	0	-0.052	-0.010	21.321	0.437	0.437	0.000	0.000	0.000	0.000
258	A	260	LYS	1	0.810	0.900	23.179	12.413	12.413	0.000	0.000	0.000	0.000
259	A	261	LEU	0	-0.031	-0.014	22.812	0.383	0.383	0.000	0.000	0.000	0.000
260	A	262	ASP	-1	-0.851	-0.924	25.827	-11.218	-11.218	0.000	0.000	0.000	0.000
261	A	263	GLN	0	-0.037	-0.025	27.175	0.524	0.524	0.000	0.000	0.000	0.000
262	A	264	GLY	0	-0.010	0.008	29.397	0.343	0.343	0.000	0.000	0.000	0.000
263	A	265	LYS	1	0.908	0.955	29.951	9.862	9.862	0.000	0.000	0.000	0.000
264	A	266	ARG	1	0.930	0.965	29.761	9.511	9.511	0.000	0.000	0.000	0.000
265	A	267	LEU	0	-0.091	-0.050	27.435	0.262	0.262	0.000	0.000	0.000	0.000
266	A	268	GLY	0	-0.030	-0.009	30.363	0.096	0.096	0.000	0.000	0.000	0.000
267	A	269	PRO	0	-0.019	-0.019	31.196	0.214	0.214	0.000	0.000	0.000	0.000
268	A	270	ASP	-1	-0.837	-0.942	32.897	-8.881	-8.881	0.000	0.000	0.000	0.000
269	A	271	PRO	0	-0.042	-0.023	31.852	0.168	0.168	0.000	0.000	0.000	0.000
270	A	272	ASP	-1	-0.816	-0.909	34.574	-8.416	-8.416	0.000	0.000	0.000	0.000
271	A	273	GLN	0	-0.005	0.001	38.110	0.255	0.255	0.000	0.000	0.000	0.000
272	A	274	PHE	0	-0.085	-0.033	35.800	0.137	0.137	0.000	0.000	0.000	0.000
273	A	275	GLY	0	-0.022	-0.024	38.324	-0.107	-0.107	0.000	0.000	0.000	0.000
274	A	276	GLY	-1	-0.943	-0.954	40.685	-7.053	-7.053	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ALA)