FMO DATABASE

FMODB ID: 25N2R

Calculation Name: 3T5Q-A-Xray549

Preferred Name:

Target Type:

Ligand Name: phosphate ion

Ligand 3-letter code: PO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3T5Q

Chain ID: A

ChEMBL ID:

UniProt ID: Q5S585

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	-4444707.772654
FMO2-HF: Nuclear repulsion	4324161.897176
FMO2-HF: Total energy	-120545.875478
FMO2-MP2: Total energy	-120893.932889

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:8:LYS)

Summations of interaction energy for fragment #1(A:8:LYS)

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.
9.961	19.631	11.289	-9.991	-10.97	-0.132

Interaction energy analysis for fragmet #1(A:8:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.777 / q_NPA : 1.876

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	10	PHE	0	0.046	0.039	3.198	7.162	8.463	0.104	-0.102	-1.304	0.001
4	A	11	LEU	0	0.057	0.041	2.976	5.945	6.869	0.106	-0.301	-0.729	-0.002
5	A	12	TRP	0	0.018	0.009	3.115	-8.709	-3.202	0.774	-2.778	-3.503	-0.035
258	A	292	PHE	0	0.017	0.003	3.212	2.717	3.347	0.021	-0.218	-0.433	-0.002
265	A	299	GLU	-1	-0.890	-0.940	1.768	-159.176	-158.637	10.206	-6.407	-4.339	-0.093
267	A	301	ASN	0	-0.012	0.001	3.134	1.985	2.586	0.079	-0.166	-0.514	-0.001
268	A	302	PRO	0	-0.007	-0.031	4.228	9.403	9.571	-0.001	-0.019	-0.148	0.000
6	A	13	THR	0	-0.009	-0.008	5.957	9.608	9.608	0.000	0.000	0.000	0.000
7	A	14	GLN	0	0.019	-0.006	8.173	3.413	3.413	0.000	0.000	0.000	0.000
8	A	15	SER	0	-0.052	-0.024	7.614	5.820	5.820	0.000	0.000	0.000	0.000
9	A	16	LEU	0	-0.004	0.001	9.705	3.990	3.990	0.000	0.000	0.000	0.000
10	A	17	ARG	1	0.833	0.924	12.017	47.000	47.000	0.000	0.000	0.000	0.000
11	A	18	ARG	1	0.934	0.968	10.671	45.830	45.830	0.000	0.000	0.000	0.000
12	A	19	GLU	-1	-0.833	-0.881	14.272	-31.578	-31.578	0.000	0.000	0.000	0.000
13	A	20	LEU	0	-0.013	-0.014	15.043	1.691	1.691	0.000	0.000	0.000	0.000
14	A	21	SER	0	-0.015	-0.014	17.784	1.785	1.785	0.000	0.000	0.000	0.000
15	A	22	GLY	0	0.001	0.004	19.401	0.956	0.956	0.000	0.000	0.000	0.000
16	A	23	TYR	0	0.019	0.002	20.396	1.401	1.401	0.000	0.000	0.000	0.000
17	A	24	CYS	0	-0.073	-0.014	19.366	-0.454	-0.454	0.000	0.000	0.000	0.000
18	A	25	SER	0	-0.008	-0.013	22.065	1.459	1.459	0.000	0.000	0.000	0.000
19	A	26	ASN	0	0.019	0.003	25.080	-1.286	-1.286	0.000	0.000	0.000	0.000
20	A	27	ILE	0	0.018	0.011	23.395	0.801	0.801	0.000	0.000	0.000	0.000
21	A	28	LYS	1	0.928	0.981	27.680	22.393	22.393	0.000	0.000	0.000	0.000
22	A	29	LEU	0	0.015	0.001	28.689	0.395	0.395	0.000	0.000	0.000	0.000
23	A	30	GLN	0	0.040	0.009	29.979	0.235	0.235	0.000	0.000	0.000	0.000
24	A	31	VAL	0	0.011	0.006	25.740	0.226	0.226	0.000	0.000	0.000	0.000
25	A	32	VAL	0	0.034	0.011	29.061	0.147	0.147	0.000	0.000	0.000	0.000
26	A	33	LYS	1	0.936	0.972	31.973	17.791	17.791	0.000	0.000	0.000	0.000
27	A	34	ASP	-1	-0.782	-0.889	30.461	-19.627	-19.627	0.000	0.000	0.000	0.000
28	A	35	ALA	0	-0.007	-0.012	30.442	0.161	0.161	0.000	0.000	0.000	0.000
29	A	36	GLN	0	-0.026	-0.021	32.213	0.009	0.009	0.000	0.000	0.000	0.000
30	A	37	ALA	0	0.012	0.011	35.394	0.484	0.484	0.000	0.000	0.000	0.000
31	A	38	LEU	0	-0.013	-0.006	30.730	0.315	0.315	0.000	0.000	0.000	0.000
32	A	39	LEU	0	-0.024	-0.019	34.336	0.316	0.316	0.000	0.000	0.000	0.000
33	A	40	HIS	0	-0.037	0.001	36.745	0.299	0.299	0.000	0.000	0.000	0.000
34	A	41	GLY	0	0.019	0.019	38.671	0.387	0.387	0.000	0.000	0.000	0.000
35	A	42	LEU	0	-0.026	-0.007	33.020	0.056	0.056	0.000	0.000	0.000	0.000
36	A	43	ASP	-1	-0.812	-0.904	37.443	-15.434	-15.434	0.000	0.000	0.000	0.000
37	A	44	PHE	0	0.069	-0.001	33.391	-0.447	-0.447	0.000	0.000	0.000	0.000
38	A	45	SER	0	-0.004	0.023	36.721	-0.343	-0.343	0.000	0.000	0.000	0.000
39	A	46	GLU	-1	-0.749	-0.866	36.043	-16.876	-16.876	0.000	0.000	0.000	0.000
40	A	47	VAL	0	-0.010	-0.005	31.423	-0.506	-0.506	0.000	0.000	0.000	0.000
41	A	48	SER	0	-0.034	-0.029	32.617	-0.611	-0.611	0.000	0.000	0.000	0.000
42	A	49	ASN	0	-0.081	-0.046	34.296	-0.117	-0.117	0.000	0.000	0.000	0.000
43	A	50	VAL	0	0.036	0.019	29.688	-0.270	-0.270	0.000	0.000	0.000	0.000
44	A	51	GLN	0	-0.051	-0.027	28.989	0.003	0.003	0.000	0.000	0.000	0.000
45	A	52	ARG	1	0.949	0.977	29.315	16.605	16.605	0.000	0.000	0.000	0.000
46	A	53	LEU	0	-0.015	-0.005	31.453	-0.162	-0.162	0.000	0.000	0.000	0.000
47	A	54	MET	0	-0.021	-0.001	26.461	-0.464	-0.464	0.000	0.000	0.000	0.000
48	A	55	ARG	1	0.868	0.923	25.385	22.067	22.067	0.000	0.000	0.000	0.000
49	A	56	LYS	1	0.870	0.942	28.116	17.723	17.723	0.000	0.000	0.000	0.000
50	A	57	GLU	-1	-0.792	-0.889	27.631	-20.488	-20.488	0.000	0.000	0.000	0.000
51	A	58	ARG	1	0.816	0.899	28.212	16.997	16.997	0.000	0.000	0.000	0.000
52	A	59	ARG	1	0.786	0.900	24.067	23.158	23.158	0.000	0.000	0.000	0.000
53	A	60	ASP	-1	-0.764	-0.890	30.938	-17.245	-17.245	0.000	0.000	0.000	0.000
54	A	61	ASP	-1	-0.788	-0.921	32.743	-17.836	-17.836	0.000	0.000	0.000	0.000
55	A	62	ASN	0	-0.084	-0.031	34.253	0.334	0.334	0.000	0.000	0.000	0.000
56	A	63	ASP	-1	-0.757	-0.856	31.840	-17.977	-17.977	0.000	0.000	0.000	0.000
57	A	64	LEU	0	-0.019	-0.007	28.449	-0.334	-0.334	0.000	0.000	0.000	0.000
58	A	65	LYS	1	0.893	0.941	31.524	15.533	15.533	0.000	0.000	0.000	0.000
59	A	66	ARG	1	0.874	0.931	33.675	16.218	16.218	0.000	0.000	0.000	0.000
60	A	67	LEU	0	-0.026	-0.013	26.433	-0.040	-0.040	0.000	0.000	0.000	0.000
61	A	68	ARG	1	0.882	0.936	29.504	19.297	19.297	0.000	0.000	0.000	0.000
62	A	69	ASP	-1	-0.883	-0.941	31.989	-16.586	-16.586	0.000	0.000	0.000	0.000
63	A	70	LEU	0	-0.012	0.000	31.796	0.156	0.156	0.000	0.000	0.000	0.000
64	A	71	ASN	0	-0.009	-0.019	27.309	-0.216	-0.216	0.000	0.000	0.000	0.000
65	A	72	GLN	0	-0.033	-0.005	31.102	-0.281	-0.281	0.000	0.000	0.000	0.000
66	A	73	ALA	0	0.014	0.011	34.016	0.253	0.253	0.000	0.000	0.000	0.000
67	A	74	VAL	0	0.012	-0.006	29.407	0.075	0.075	0.000	0.000	0.000	0.000
68	A	75	ASN	0	0.006	0.015	31.128	-0.570	-0.570	0.000	0.000	0.000	0.000
69	A	76	ASN	0	-0.036	-0.027	32.414	-0.159	-0.159	0.000	0.000	0.000	0.000
70	A	77	LEU	0	-0.036	-0.003	34.717	0.410	0.410	0.000	0.000	0.000	0.000
71	A	78	VAL	0	-0.076	-0.021	29.801	-0.060	-0.060	0.000	0.000	0.000	0.000
72	A	79	GLU	-1	-0.894	-0.964	32.661	-17.243	-17.243	0.000	0.000	0.000	0.000
73	A	80	LEU	0	-0.079	-0.032	26.744	-0.294	-0.294	0.000	0.000	0.000	0.000
74	A	81	LYS	1	0.872	0.947	27.864	17.609	17.609	0.000	0.000	0.000	0.000
75	A	82	SER	0	-0.032	-0.021	24.997	-0.782	-0.782	0.000	0.000	0.000	0.000
76	A	83	THR	0	-0.027	-0.023	27.368	0.542	0.542	0.000	0.000	0.000	0.000
77	A	84	GLN	0	0.037	0.025	27.794	-0.602	-0.602	0.000	0.000	0.000	0.000
78	A	85	GLN	0	-0.050	0.000	27.708	1.032	1.032	0.000	0.000	0.000	0.000
79	A	86	LYS	1	0.938	0.975	26.956	19.925	19.925	0.000	0.000	0.000	0.000
80	A	87	SER	0	0.007	-0.001	24.701	0.555	0.555	0.000	0.000	0.000	0.000
81	A	88	ILE	0	-0.040	-0.033	26.347	-0.191	-0.191	0.000	0.000	0.000	0.000
82	A	89	LEU	0	0.003	0.014	20.980	0.214	0.214	0.000	0.000	0.000	0.000
83	A	90	ARG	1	0.919	0.939	25.404	19.527	19.527	0.000	0.000	0.000	0.000
84	A	91	VAL	0	0.027	0.016	26.947	-0.690	-0.690	0.000	0.000	0.000	0.000
85	A	92	GLY	0	0.014	0.000	27.862	0.852	0.852	0.000	0.000	0.000	0.000
86	A	93	THR	0	-0.056	-0.016	26.240	-0.307	-0.307	0.000	0.000	0.000	0.000
87	A	94	LEU	0	-0.029	-0.005	20.960	-1.063	-1.063	0.000	0.000	0.000	0.000
88	A	95	THR	0	-0.019	-0.045	22.912	1.238	1.238	0.000	0.000	0.000	0.000
89	A	96	SER	0	0.056	0.012	23.947	-0.616	-0.616	0.000	0.000	0.000	0.000
90	A	97	ASP	-1	-0.876	-0.941	21.199	-25.924	-25.924	0.000	0.000	0.000	0.000
91	A	98	ASP	-1	-0.814	-0.891	19.335	-30.105	-30.105	0.000	0.000	0.000	0.000
92	A	99	LEU	0	-0.008	0.007	19.373	-1.406	-1.406	0.000	0.000	0.000	0.000
93	A	100	LEU	0	0.033	0.021	20.966	-0.486	-0.486	0.000	0.000	0.000	0.000
94	A	101	ILE	0	-0.028	-0.016	14.751	-1.335	-1.335	0.000	0.000	0.000	0.000
95	A	102	LEU	0	-0.005	-0.009	15.857	-1.649	-1.649	0.000	0.000	0.000	0.000
96	A	103	ALA	0	0.015	0.011	17.571	-0.383	-0.383	0.000	0.000	0.000	0.000
97	A	104	ALA	0	0.017	0.016	16.566	-0.082	-0.082	0.000	0.000	0.000	0.000
98	A	105	ASP	-1	-0.791	-0.879	11.987	-45.938	-45.938	0.000	0.000	0.000	0.000
99	A	106	LEU	0	-0.011	-0.020	13.986	-1.591	-1.591	0.000	0.000	0.000	0.000
100	A	107	GLU	-1	-0.797	-0.876	16.662	-26.736	-26.736	0.000	0.000	0.000	0.000
101	A	108	LYS	1	0.829	0.913	10.434	46.306	46.306	0.000	0.000	0.000	0.000
102	A	109	LEU	0	-0.042	-0.025	11.754	-0.661	-0.661	0.000	0.000	0.000	0.000
103	A	110	LYS	1	0.831	0.909	14.160	25.710	25.710	0.000	0.000	0.000	0.000
104	A	111	SER	0	-0.033	-0.034	15.178	0.369	0.369	0.000	0.000	0.000	0.000
105	A	112	LYS	1	0.773	0.882	8.357	54.761	54.761	0.000	0.000	0.000	0.000
106	A	113	VAL	0	-0.138	-0.066	14.738	-0.281	-0.281	0.000	0.000	0.000	0.000
107	A	114	ILE	-1	-0.920	-0.935	17.788	-26.382	-26.382	0.000	0.000	0.000	0.000
108	A	126	MET	0	-0.003	-0.014	28.595	-0.112	-0.112	0.000	0.000	0.000	0.000
109	A	127	GLY	0	0.042	0.027	30.644	0.363	0.363	0.000	0.000	0.000	0.000
110	A	128	ASN	0	0.014	-0.007	34.412	-0.410	-0.410	0.000	0.000	0.000	0.000
111	A	129	LEU	0	-0.033	0.002	35.379	0.296	0.296	0.000	0.000	0.000	0.000
112	A	130	SER	0	0.094	0.013	35.692	-0.362	-0.362	0.000	0.000	0.000	0.000
113	A	131	SER	0	0.031	0.030	37.020	-0.434	-0.434	0.000	0.000	0.000	0.000
114	A	132	GLN	0	0.039	0.003	38.701	-0.349	-0.349	0.000	0.000	0.000	0.000
115	A	133	GLN	0	-0.035	-0.015	32.948	-0.459	-0.459	0.000	0.000	0.000	0.000
116	A	134	LEU	0	0.021	0.018	34.581	-0.432	-0.432	0.000	0.000	0.000	0.000
117	A	135	ASP	-1	-0.810	-0.899	36.187	-15.540	-15.540	0.000	0.000	0.000	0.000
118	A	136	GLN	0	-0.007	0.004	32.245	-0.477	-0.477	0.000	0.000	0.000	0.000
119	A	137	ARG	1	0.822	0.907	29.629	19.694	19.694	0.000	0.000	0.000	0.000
120	A	138	ARG	1	0.882	0.916	33.332	15.562	15.562	0.000	0.000	0.000	0.000
121	A	139	ALA	0	0.020	0.006	36.039	-0.024	-0.024	0.000	0.000	0.000	0.000
122	A	140	LEU	0	-0.040	-0.033	30.927	-0.087	-0.087	0.000	0.000	0.000	0.000
123	A	141	LEU	0	-0.054	-0.031	29.681	-0.416	-0.416	0.000	0.000	0.000	0.000
124	A	142	ASN	0	-0.081	-0.029	33.139	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	143	MET	-1	-0.954	-0.945	32.775	-18.428	-18.428	0.000	0.000	0.000	0.000
126	A	160	VAL	0	-0.019	-0.020	23.350	-0.053	-0.053	0.000	0.000	0.000	0.000
127	A	161	VAL	0	0.023	0.016	22.059	-0.654	-0.654	0.000	0.000	0.000	0.000
128	A	162	ARG	1	0.834	0.915	23.102	24.575	24.575	0.000	0.000	0.000	0.000
129	A	163	VAL	0	-0.020	-0.009	23.755	-0.886	-0.886	0.000	0.000	0.000	0.000
130	A	164	TRP	0	-0.026	-0.030	24.513	0.215	0.215	0.000	0.000	0.000	0.000
131	A	165	ASP	-1	-0.826	-0.887	28.070	-17.620	-17.620	0.000	0.000	0.000	0.000
132	A	166	VAL	0	-0.014	-0.018	28.828	0.359	0.359	0.000	0.000	0.000	0.000
133	A	167	LYS	1	0.951	0.970	31.852	15.585	15.585	0.000	0.000	0.000	0.000
134	A	168	ASN	0	0.039	0.014	30.602	-0.401	-0.401	0.000	0.000	0.000	0.000
135	A	169	ALA	0	0.052	0.028	25.906	-0.115	-0.115	0.000	0.000	0.000	0.000
136	A	170	GLU	-1	-0.846	-0.921	26.198	-22.881	-22.881	0.000	0.000	0.000	0.000
137	A	171	LEU	0	-0.068	-0.031	27.621	-0.214	-0.214	0.000	0.000	0.000	0.000
138	A	172	LEU	0	0.006	0.002	24.349	0.028	0.028	0.000	0.000	0.000	0.000
139	A	173	SER	0	0.006	0.001	23.348	-1.269	-1.269	0.000	0.000	0.000	0.000
140	A	174	ASN	0	-0.060	-0.044	22.172	-0.496	-0.496	0.000	0.000	0.000	0.000
141	A	175	GLN	0	-0.035	-0.010	23.495	0.544	0.544	0.000	0.000	0.000	0.000
142	A	176	PHE	0	0.002	-0.004	21.330	0.198	0.198	0.000	0.000	0.000	0.000
143	A	177	GLY	0	-0.020	0.002	20.419	-1.084	-1.084	0.000	0.000	0.000	0.000
144	A	178	THR	0	0.041	0.010	18.195	0.682	0.682	0.000	0.000	0.000	0.000
145	A	179	MET	0	0.029	0.027	21.076	-0.705	-0.705	0.000	0.000	0.000	0.000
146	A	180	PRO	0	0.041	0.028	21.905	0.554	0.554	0.000	0.000	0.000	0.000
147	A	181	SER	0	0.067	0.044	24.296	0.124	0.124	0.000	0.000	0.000	0.000
148	A	182	LEU	0	0.063	0.022	26.437	0.622	0.622	0.000	0.000	0.000	0.000
149	A	183	THR	0	-0.034	-0.022	23.336	0.091	0.091	0.000	0.000	0.000	0.000
150	A	184	LEU	0	0.026	0.008	26.253	0.368	0.368	0.000	0.000	0.000	0.000
151	A	185	ALA	0	0.018	0.030	28.788	0.587	0.587	0.000	0.000	0.000	0.000
152	A	186	CYS	0	-0.038	-0.028	28.787	0.700	0.700	0.000	0.000	0.000	0.000
153	A	187	LEU	0	-0.028	-0.017	25.984	0.348	0.348	0.000	0.000	0.000	0.000
154	A	188	THR	0	0.000	-0.010	30.236	0.414	0.414	0.000	0.000	0.000	0.000
155	A	189	LYS	1	0.849	0.932	33.447	16.891	16.891	0.000	0.000	0.000	0.000
156	A	190	GLN	0	-0.050	-0.036	31.821	-0.114	-0.114	0.000	0.000	0.000	0.000
157	A	191	GLY	0	0.017	-0.015	33.225	0.268	0.268	0.000	0.000	0.000	0.000
158	A	192	GLN	0	-0.105	-0.032	34.103	0.565	0.565	0.000	0.000	0.000	0.000
159	A	193	VAL	0	-0.010	0.009	33.251	0.137	0.137	0.000	0.000	0.000	0.000
160	A	194	ASP	-1	-0.847	-0.922	36.693	-16.131	-16.131	0.000	0.000	0.000	0.000
161	A	195	LEU	0	-0.043	-0.036	31.853	-0.660	-0.660	0.000	0.000	0.000	0.000
162	A	196	ASN	0	-0.007	-0.007	32.692	-1.195	-1.195	0.000	0.000	0.000	0.000
163	A	197	ASP	-1	-0.748	-0.875	32.107	-18.491	-18.491	0.000	0.000	0.000	0.000
164	A	198	ALA	0	-0.026	-0.012	29.571	-0.781	-0.781	0.000	0.000	0.000	0.000
165	A	199	VAL	0	0.002	-0.010	28.246	-1.063	-1.063	0.000	0.000	0.000	0.000
166	A	200	GLN	0	-0.027	-0.002	27.562	-1.436	-1.436	0.000	0.000	0.000	0.000
167	A	201	ALA	0	0.036	0.024	26.602	-0.865	-0.865	0.000	0.000	0.000	0.000
168	A	202	LEU	0	-0.065	-0.041	23.299	-1.359	-1.359	0.000	0.000	0.000	0.000
169	A	203	THR	0	-0.014	-0.025	22.753	-1.376	-1.376	0.000	0.000	0.000	0.000
170	A	204	ASP	-1	-0.806	-0.885	22.412	-25.052	-25.052	0.000	0.000	0.000	0.000
171	A	205	LEU	0	-0.046	-0.023	19.071	-1.637	-1.637	0.000	0.000	0.000	0.000
172	A	206	GLY	0	0.004	-0.012	18.219	-2.291	-2.291	0.000	0.000	0.000	0.000
173	A	207	LEU	0	0.009	0.007	17.986	-1.634	-1.634	0.000	0.000	0.000	0.000
174	A	208	ILE	0	-0.006	0.014	15.092	-1.743	-1.743	0.000	0.000	0.000	0.000
175	A	209	TYR	0	-0.077	-0.065	12.106	-4.613	-4.613	0.000	0.000	0.000	0.000
176	A	210	THR	0	-0.003	-0.012	13.397	-3.193	-3.193	0.000	0.000	0.000	0.000
177	A	211	ALA	0	-0.013	-0.012	12.146	-2.335	-2.335	0.000	0.000	0.000	0.000
178	A	212	LYS	1	0.828	0.902	9.619	37.471	37.471	0.000	0.000	0.000	0.000
179	A	213	TYR	0	0.048	0.017	6.292	-4.602	-4.602	0.000	0.000	0.000	0.000
180	A	214	PRO	0	-0.004	0.009	11.233	-0.120	-0.120	0.000	0.000	0.000	0.000
181	A	215	ASN	0	0.011	0.005	13.134	1.027	1.027	0.000	0.000	0.000	0.000
182	A	216	THR	0	0.055	0.005	15.522	1.408	1.408	0.000	0.000	0.000	0.000
183	A	217	SER	0	-0.001	-0.005	17.270	1.441	1.441	0.000	0.000	0.000	0.000
184	A	218	ASP	-1	-0.788	-0.874	15.546	-36.300	-36.300	0.000	0.000	0.000	0.000
185	A	219	LEU	0	-0.014	-0.005	19.156	0.912	0.912	0.000	0.000	0.000	0.000
186	A	220	ASP	-1	-0.920	-0.944	21.510	-23.746	-23.746	0.000	0.000	0.000	0.000
187	A	221	ARG	1	0.970	0.983	19.407	29.080	29.080	0.000	0.000	0.000	0.000
188	A	222	LEU	0	0.007	0.001	21.190	0.737	0.737	0.000	0.000	0.000	0.000
189	A	223	THR	0	-0.042	-0.037	24.616	0.895	0.895	0.000	0.000	0.000	0.000
190	A	224	GLN	0	-0.063	-0.024	27.167	0.348	0.348	0.000	0.000	0.000	0.000
191	A	225	SER	0	0.006	0.004	27.713	0.550	0.550	0.000	0.000	0.000	0.000
192	A	226	HIS	0	-0.064	-0.030	26.353	0.986	0.986	0.000	0.000	0.000	0.000
193	A	227	PRO	0	0.074	0.028	29.232	-0.594	-0.594	0.000	0.000	0.000	0.000
194	A	228	ILE	0	0.028	0.022	29.094	-0.168	-0.168	0.000	0.000	0.000	0.000
195	A	229	LEU	0	-0.005	-0.011	24.321	-0.490	-0.490	0.000	0.000	0.000	0.000
196	A	230	ASN	0	-0.014	-0.013	26.758	-0.925	-0.925	0.000	0.000	0.000	0.000
197	A	231	MET	0	-0.030	0.007	28.809	0.079	0.079	0.000	0.000	0.000	0.000
198	A	232	ILE	0	-0.074	-0.027	22.102	-0.518	-0.518	0.000	0.000	0.000	0.000
199	A	233	ASP	-1	-0.766	-0.877	24.309	-24.360	-24.360	0.000	0.000	0.000	0.000
200	A	234	THR	0	-0.035	-0.037	19.651	-0.424	-0.424	0.000	0.000	0.000	0.000
201	A	235	LYS	1	0.949	0.982	21.359	23.855	23.855	0.000	0.000	0.000	0.000
202	A	236	LYS	1	0.897	0.949	23.644	21.762	21.762	0.000	0.000	0.000	0.000
203	A	237	SER	0	-0.070	-0.018	20.205	-0.043	-0.043	0.000	0.000	0.000	0.000
204	A	238	SER	0	0.026	-0.009	19.806	0.032	0.032	0.000	0.000	0.000	0.000
205	A	239	LEU	0	0.003	0.010	14.620	-0.155	-0.155	0.000	0.000	0.000	0.000
206	A	240	ASN	0	0.004	-0.009	17.919	0.831	0.831	0.000	0.000	0.000	0.000
207	A	241	ILE	0	0.044	0.040	20.474	1.205	1.205	0.000	0.000	0.000	0.000
208	A	242	SER	0	-0.001	0.004	22.408	1.253	1.253	0.000	0.000	0.000	0.000
209	A	243	GLY	0	0.012	-0.008	22.889	-0.169	-0.169	0.000	0.000	0.000	0.000
210	A	244	TYR	0	0.054	0.021	23.697	0.223	0.223	0.000	0.000	0.000	0.000
211	A	245	ASN	0	-0.101	-0.046	24.658	1.131	1.131	0.000	0.000	0.000	0.000
212	A	246	PHE	0	0.012	0.015	23.691	-1.290	-1.290	0.000	0.000	0.000	0.000
213	A	247	SER	0	0.018	-0.006	18.995	-0.895	-0.895	0.000	0.000	0.000	0.000
214	A	248	LEU	0	0.060	0.036	16.711	0.233	0.233	0.000	0.000	0.000	0.000
215	A	249	GLY	0	0.011	0.008	15.664	-0.520	-0.520	0.000	0.000	0.000	0.000
216	A	250	ALA	0	-0.032	-0.017	16.330	-0.316	-0.316	0.000	0.000	0.000	0.000
217	A	251	ALA	0	0.062	0.038	19.559	0.507	0.507	0.000	0.000	0.000	0.000
218	A	252	VAL	0	0.017	0.003	14.945	0.486	0.486	0.000	0.000	0.000	0.000
219	A	253	LYS	1	0.788	0.895	16.803	32.417	32.417	0.000	0.000	0.000	0.000
220	A	254	ALA	0	0.025	-0.001	18.375	0.787	0.787	0.000	0.000	0.000	0.000
221	A	255	GLY	0	0.065	0.033	21.308	0.919	0.919	0.000	0.000	0.000	0.000
222	A	256	ALA	0	-0.051	-0.040	18.012	0.424	0.424	0.000	0.000	0.000	0.000
223	A	257	CYS	0	-0.046	-0.016	19.986	0.195	0.195	0.000	0.000	0.000	0.000
224	A	258	MET	0	-0.021	0.010	23.259	1.668	1.668	0.000	0.000	0.000	0.000
225	A	259	LEU	0	-0.009	0.001	19.919	0.985	0.985	0.000	0.000	0.000	0.000
226	A	260	ASP	-1	-0.880	-0.937	23.504	-23.276	-23.276	0.000	0.000	0.000	0.000
227	A	261	GLY	0	0.039	0.004	23.041	0.749	0.749	0.000	0.000	0.000	0.000
228	A	262	GLY	0	-0.020	-0.013	19.096	-0.844	-0.844	0.000	0.000	0.000	0.000
229	A	263	ASN	0	-0.041	-0.026	17.098	-0.890	-0.890	0.000	0.000	0.000	0.000
230	A	264	MET	0	0.017	0.025	15.451	-3.087	-3.087	0.000	0.000	0.000	0.000
231	A	265	LEU	0	0.046	0.021	11.969	1.157	1.157	0.000	0.000	0.000	0.000
232	A	266	GLU	-1	-0.869	-0.933	14.775	-39.076	-39.076	0.000	0.000	0.000	0.000
233	A	267	THR	0	-0.019	-0.022	18.238	1.620	1.620	0.000	0.000	0.000	0.000
234	A	268	ILE	0	-0.028	0.007	17.136	1.049	1.049	0.000	0.000	0.000	0.000
235	A	269	LYS	1	0.892	0.961	21.061	21.684	21.684	0.000	0.000	0.000	0.000
236	A	270	VAL	0	-0.009	-0.004	22.025	-0.567	-0.567	0.000	0.000	0.000	0.000
237	A	271	SER	0	0.021	0.001	24.033	0.597	0.597	0.000	0.000	0.000	0.000
238	A	272	PRO	0	0.039	0.006	26.518	-0.584	-0.584	0.000	0.000	0.000	0.000
239	A	273	GLN	0	0.024	0.025	28.419	-0.509	-0.509	0.000	0.000	0.000	0.000
240	A	274	THR	0	0.004	-0.007	24.768	-0.489	-0.489	0.000	0.000	0.000	0.000
241	A	275	MET	0	-0.025	0.004	21.797	-1.515	-1.515	0.000	0.000	0.000	0.000
242	A	276	ASP	-1	-0.817	-0.918	21.743	-25.464	-25.464	0.000	0.000	0.000	0.000
243	A	277	GLY	0	0.024	0.021	21.939	-0.961	-0.961	0.000	0.000	0.000	0.000
244	A	278	ILE	0	-0.006	0.003	18.348	-1.637	-1.637	0.000	0.000	0.000	0.000
245	A	279	LEU	0	0.012	-0.005	17.097	-2.463	-2.463	0.000	0.000	0.000	0.000
246	A	280	LYS	1	0.927	0.966	17.190	25.478	25.478	0.000	0.000	0.000	0.000
247	A	281	SER	0	-0.026	-0.017	17.502	-0.955	-0.955	0.000	0.000	0.000	0.000
248	A	282	ILE	0	-0.019	-0.023	12.355	-2.882	-2.882	0.000	0.000	0.000	0.000
249	A	283	LEU	0	0.006	0.006	13.008	-3.803	-3.803	0.000	0.000	0.000	0.000
250	A	284	LYS	1	0.837	0.913	14.151	31.443	31.443	0.000	0.000	0.000	0.000
251	A	285	VAL	0	-0.007	-0.016	9.063	-1.596	-1.596	0.000	0.000	0.000	0.000
252	A	286	LYS	1	0.782	0.887	9.637	44.308	44.308	0.000	0.000	0.000	0.000
253	A	287	LYS	1	0.967	0.980	9.989	32.192	32.192	0.000	0.000	0.000	0.000
254	A	288	ALA	0	-0.038	-0.014	11.077	-0.476	-0.476	0.000	0.000	0.000	0.000
255	A	289	LEU	0	-0.042	-0.029	5.685	-2.541	-2.541	0.000	0.000	0.000	0.000
256	A	290	GLY	0	0.015	0.024	5.890	-8.399	-8.399	0.000	0.000	0.000	0.000
257	A	291	MET	0	-0.069	-0.015	5.724	-6.869	-6.869	0.000	0.000	0.000	0.000
259	A	293	ILE	0	0.011	0.020	5.719	-8.926	-8.926	0.000	0.000	0.000	0.000
260	A	294	SER	0	-0.054	-0.029	4.884	1.355	1.355	0.000	0.000	0.000	0.000
261	A	295	ASP	-1	-0.738	-0.862	6.920	-42.693	-42.693	0.000	0.000	0.000	0.000
262	A	296	THR	0	-0.043	-0.023	7.420	1.248	1.248	0.000	0.000	0.000	0.000
263	A	297	PRO	0	0.057	0.011	8.973	-3.710	-3.710	0.000	0.000	0.000	0.000
264	A	298	GLY	0	-0.039	-0.003	10.114	0.499	0.499	0.000	0.000	0.000	0.000
266	A	300	ARG	1	0.983	0.994	6.318	46.493	46.493	0.000	0.000	0.000	0.000
269	A	303	TYR	0	-0.028	-0.043	6.176	6.947	6.947	0.000	0.000	0.000	0.000
270	A	304	GLU	-1	-0.727	-0.874	6.870	-57.463	-57.463	0.000	0.000	0.000	0.000
271	A	305	ASN	0	-0.026	0.001	8.681	8.388	8.388	0.000	0.000	0.000	0.000
272	A	306	ILE	0	-0.036	-0.012	10.522	3.990	3.990	0.000	0.000	0.000	0.000
273	A	307	LEU	0	0.040	0.031	11.707	3.085	3.085	0.000	0.000	0.000	0.000
274	A	308	TYR	0	0.043	0.020	13.148	2.988	2.988	0.000	0.000	0.000	0.000
275	A	309	LYS	1	0.808	0.897	13.746	41.285	41.285	0.000	0.000	0.000	0.000
276	A	310	ILE	0	0.007	-0.002	16.239	1.694	1.694	0.000	0.000	0.000	0.000
277	A	311	CYS	0	0.006	0.019	17.122	1.630	1.630	0.000	0.000	0.000	0.000
278	A	312	LEU	0	-0.062	0.002	19.446	1.062	1.062	0.000	0.000	0.000	0.000
279	A	313	SER	0	0.020	-0.020	21.108	1.360	1.360	0.000	0.000	0.000	0.000
280	A	314	GLY	0	0.030	0.028	23.282	-0.854	-0.854	0.000	0.000	0.000	0.000
281	A	315	ASP	-1	-0.894	-0.945	25.355	-20.414	-20.414	0.000	0.000	0.000	0.000
282	A	316	GLY	0	0.035	0.027	26.060	0.053	0.053	0.000	0.000	0.000	0.000
283	A	317	TRP	0	0.068	0.021	23.091	-0.195	-0.195	0.000	0.000	0.000	0.000
284	A	318	PRO	0	0.021	0.012	18.653	-0.440	-0.440	0.000	0.000	0.000	0.000
285	A	319	TYR	0	-0.011	-0.015	12.947	-1.802	-1.802	0.000	0.000	0.000	0.000
286	A	320	ILE	0	-0.010	-0.016	18.465	-0.384	-0.384	0.000	0.000	0.000	0.000
287	A	321	ALA	0	0.040	0.042	21.661	0.875	0.875	0.000	0.000	0.000	0.000
288	A	322	SER	0	-0.017	-0.026	24.209	-0.904	-0.904	0.000	0.000	0.000	0.000
289	A	323	ARG	1	0.860	0.910	19.295	28.242	28.242	0.000	0.000	0.000	0.000
290	A	324	THR	0	-0.009	0.011	25.517	-0.135	-0.135	0.000	0.000	0.000	0.000
291	A	325	SER	0	0.022	0.020	27.459	0.157	0.157	0.000	0.000	0.000	0.000
292	A	326	ILE	0	-0.055	-0.004	24.865	0.428	0.428	0.000	0.000	0.000	0.000
293	A	327	THR	0	-0.019	-0.013	26.975	-0.279	-0.279	0.000	0.000	0.000	0.000
294	A	328	GLY	0	0.118	0.064	25.890	-0.255	-0.255	0.000	0.000	0.000	0.000
295	A	329	ARG	1	0.889	0.934	18.488	27.082	27.082	0.000	0.000	0.000	0.000
296	A	330	ALA	0	0.014	0.001	17.885	0.558	0.558	0.000	0.000	0.000	0.000
297	A	331	TRP	0	0.043	0.009	16.648	-0.537	-0.537	0.000	0.000	0.000	0.000
298	A	332	GLU	-1	-0.861	-0.916	20.937	-23.133	-23.133	0.000	0.000	0.000	0.000
299	A	333	ASN	0	-0.087	-0.064	23.362	1.606	1.606	0.000	0.000	0.000	0.000
300	A	334	THR	0	-0.003	-0.018	21.183	0.725	0.725	0.000	0.000	0.000	0.000
301	A	335	VAL	0	-0.028	-0.004	22.397	-0.557	-0.557	0.000	0.000	0.000	0.000
302	A	336	VAL	0	-0.020	-0.012	21.448	0.023	0.023	0.000	0.000	0.000	0.000
303	A	337	ASP	-1	-0.845	-0.911	24.564	-18.968	-18.968	0.000	0.000	0.000	0.000
304	A	338	LEU	0	-0.009	-0.029	24.385	-0.390	-0.390	0.000	0.000	0.000	0.000
305	A	339	GLU	0	0.008	0.027	28.287	-0.056	-0.056	0.000	0.000	0.000	0.000
306	A	340	SER	-1	-0.986	-0.987	31.705	-18.262	-18.262	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:LYS)