FMO DATABASE

FMODB ID: JYQ89

Calculation Name: 3LJS-A-Xray547

Preferred Name:

Target Type:

Ligand Name: phosphate ion

Ligand 3-letter code: PO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3LJS

Chain ID: A

ChEMBL ID:

UniProt ID: Q87CC0

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
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	317
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4393207.514359
FMO2-HF: Nuclear repulsion	4273307.223611
FMO2-HF: Total energy	-119900.290748
FMO2-MP2: Total energy	-120246.123037

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:12:LYS)

Summations of interaction energy for fragment #1(A:12: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.
-776.687	-766.29	26.217	-18.113	-18.499	-0.219

Interaction energy analysis for fragmet #1(A:12:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.680 / q_NPA : 1.841

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	14	THR	0	0.012	0.014	3.661	14.546	18.079	-0.017	-1.767	-1.749	-0.007
125	A	136	SER	0	0.027	0.022	4.156	-10.155	-9.912	-0.001	-0.097	-0.145	0.000
126	A	137	ASP	-1	-0.836	-0.917	2.130	-175.536	-169.581	9.096	-7.171	-7.879	-0.089
127	A	138	ALA	0	0.024	0.024	1.893	-36.381	-36.497	10.658	-5.679	-4.864	-0.087
128	A	139	LEU	0	-0.080	-0.016	2.267	-33.288	-32.812	6.479	-3.350	-3.604	-0.036
129	A	140	ILE	0	0.012	0.004	3.771	12.128	12.322	0.004	-0.035	-0.162	0.000
158	A	169	ALA	0	-0.052	-0.018	4.586	-7.635	-7.580	-0.001	-0.006	-0.048	0.000
264	A	286	ASP	-1	-0.893	-0.956	4.788	-72.733	-72.676	-0.001	-0.008	-0.048	0.000
4	A	15	ILE	0	0.006	0.001	5.244	-3.240	-3.240	0.000	0.000	0.000	0.000
5	A	16	LEU	0	0.011	0.004	7.558	3.569	3.569	0.000	0.000	0.000	0.000
6	A	17	CYS	0	-0.056	-0.008	9.021	3.026	3.026	0.000	0.000	0.000	0.000
7	A	18	PHE	0	0.016	-0.006	12.779	0.880	0.880	0.000	0.000	0.000	0.000
8	A	19	GLY	0	-0.001	-0.004	14.859	1.401	1.401	0.000	0.000	0.000	0.000
9	A	20	GLU	-1	-0.848	-0.930	18.622	-23.715	-23.715	0.000	0.000	0.000	0.000
10	A	21	ALA	0	-0.006	-0.004	20.842	-0.833	-0.833	0.000	0.000	0.000	0.000
11	A	22	LEU	0	-0.075	-0.032	22.671	0.656	0.656	0.000	0.000	0.000	0.000
12	A	23	ILE	0	-0.019	-0.009	26.492	-0.233	-0.233	0.000	0.000	0.000	0.000
13	A	24	ASP	-1	-0.832	-0.908	28.228	-20.855	-20.855	0.000	0.000	0.000	0.000
14	A	25	MET	0	-0.042	-0.029	30.879	0.126	0.126	0.000	0.000	0.000	0.000
15	A	26	LEU	0	0.046	0.021	32.574	0.535	0.535	0.000	0.000	0.000	0.000
16	A	27	ALA	0	-0.010	0.004	36.421	0.339	0.339	0.000	0.000	0.000	0.000
17	A	28	GLN	0	-0.045	-0.026	38.532	0.149	0.149	0.000	0.000	0.000	0.000
18	A	29	PRO	0	0.046	0.012	42.319	0.376	0.376	0.000	0.000	0.000	0.000
19	A	30	LEU	0	-0.054	-0.018	45.663	-0.009	-0.009	0.000	0.000	0.000	0.000
20	A	31	VAL	0	0.047	0.036	48.020	0.248	0.248	0.000	0.000	0.000	0.000
21	A	32	LYS	1	0.914	0.928	50.149	11.891	11.891	0.000	0.000	0.000	0.000
22	A	33	LYS	1	0.965	0.976	53.373	11.206	11.206	0.000	0.000	0.000	0.000
23	A	34	GLY	0	0.083	0.049	53.925	-0.066	-0.066	0.000	0.000	0.000	0.000
24	A	35	MET	0	-0.052	-0.019	50.138	0.041	0.041	0.000	0.000	0.000	0.000
25	A	36	PRO	0	0.028	0.017	47.633	0.014	0.014	0.000	0.000	0.000	0.000
26	A	37	ARG	1	0.879	0.941	43.608	13.722	13.722	0.000	0.000	0.000	0.000
27	A	38	ALA	0	0.016	0.014	42.572	-0.124	-0.124	0.000	0.000	0.000	0.000
28	A	39	PHE	0	0.022	-0.009	38.301	0.158	0.158	0.000	0.000	0.000	0.000
29	A	40	LEU	0	-0.034	-0.010	35.863	0.089	0.089	0.000	0.000	0.000	0.000
30	A	41	GLN	0	0.015	0.014	31.366	0.241	0.241	0.000	0.000	0.000	0.000
31	A	42	CYS	0	-0.060	-0.030	29.529	-0.010	-0.010	0.000	0.000	0.000	0.000
32	A	43	ALA	0	0.034	0.019	24.672	0.161	0.161	0.000	0.000	0.000	0.000
33	A	44	GLY	0	0.059	0.036	25.391	0.063	0.063	0.000	0.000	0.000	0.000
34	A	45	GLY	0	0.023	0.008	23.384	-0.565	-0.565	0.000	0.000	0.000	0.000
35	A	46	ALA	0	-0.005	0.011	21.889	-0.854	-0.854	0.000	0.000	0.000	0.000
36	A	47	PRO	0	-0.003	-0.008	16.719	-0.684	-0.684	0.000	0.000	0.000	0.000
37	A	48	ALA	0	0.023	0.015	17.071	-1.856	-1.856	0.000	0.000	0.000	0.000
38	A	49	ASN	0	0.014	-0.002	19.006	-0.885	-0.885	0.000	0.000	0.000	0.000
39	A	50	VAL	0	0.001	0.005	15.404	-0.320	-0.320	0.000	0.000	0.000	0.000
40	A	51	ALA	0	0.044	0.009	14.802	-1.337	-1.337	0.000	0.000	0.000	0.000
41	A	52	VAL	0	0.002	-0.005	15.758	-1.058	-1.058	0.000	0.000	0.000	0.000
42	A	53	ALA	0	-0.048	-0.026	18.527	0.215	0.215	0.000	0.000	0.000	0.000
43	A	54	VAL	0	0.020	0.002	12.158	0.095	0.095	0.000	0.000	0.000	0.000
44	A	55	ALA	0	0.017	0.022	13.874	-0.956	-0.956	0.000	0.000	0.000	0.000
45	A	56	ARG	1	0.897	0.954	14.904	27.225	27.225	0.000	0.000	0.000	0.000
46	A	57	LEU	0	-0.043	-0.004	15.869	1.699	1.699	0.000	0.000	0.000	0.000
47	A	58	GLY	0	-0.030	-0.009	13.948	-0.087	-0.087	0.000	0.000	0.000	0.000
48	A	59	GLY	0	-0.005	-0.001	10.804	-2.747	-2.747	0.000	0.000	0.000	0.000
49	A	60	ALA	0	-0.004	0.002	6.267	1.514	1.514	0.000	0.000	0.000	0.000
50	A	61	VAL	0	-0.002	0.002	8.266	-2.833	-2.833	0.000	0.000	0.000	0.000
51	A	62	GLN	0	-0.006	-0.003	9.334	-0.801	-0.801	0.000	0.000	0.000	0.000
52	A	63	PHE	0	0.015	0.004	11.166	0.249	0.249	0.000	0.000	0.000	0.000
53	A	64	VAL	0	-0.030	-0.005	11.807	0.056	0.056	0.000	0.000	0.000	0.000
54	A	65	GLY	0	0.066	0.027	14.704	0.833	0.833	0.000	0.000	0.000	0.000
55	A	66	MET	0	-0.067	-0.013	18.401	0.269	0.269	0.000	0.000	0.000	0.000
56	A	67	LEU	0	0.018	0.021	21.592	0.776	0.776	0.000	0.000	0.000	0.000
57	A	68	GLY	0	0.058	0.022	24.308	0.274	0.274	0.000	0.000	0.000	0.000
58	A	69	SER	0	-0.051	-0.043	27.486	-0.728	-0.728	0.000	0.000	0.000	0.000
59	A	70	ASP	-1	-0.823	-0.902	29.352	-19.693	-19.693	0.000	0.000	0.000	0.000
60	A	71	MET	0	0.055	0.013	29.991	-0.403	-0.403	0.000	0.000	0.000	0.000
61	A	72	PHE	0	-0.015	-0.001	30.037	-0.102	-0.102	0.000	0.000	0.000	0.000
62	A	73	GLY	0	0.049	0.025	26.276	-0.611	-0.611	0.000	0.000	0.000	0.000
63	A	74	ASP	-1	-0.845	-0.908	25.405	-23.049	-23.049	0.000	0.000	0.000	0.000
64	A	75	PHE	0	0.043	0.017	25.867	-0.625	-0.625	0.000	0.000	0.000	0.000
65	A	76	LEU	0	-0.017	0.003	23.429	-0.459	-0.459	0.000	0.000	0.000	0.000
66	A	77	PHE	0	-0.014	-0.006	19.802	-1.319	-1.319	0.000	0.000	0.000	0.000
67	A	78	ASP	-1	-0.876	-0.944	21.155	-25.639	-25.639	0.000	0.000	0.000	0.000
68	A	79	SER	0	-0.036	-0.032	22.373	-0.385	-0.385	0.000	0.000	0.000	0.000
69	A	80	PHE	0	-0.062	-0.031	17.896	-0.683	-0.683	0.000	0.000	0.000	0.000
70	A	81	ALA	0	0.014	0.011	17.967	-1.452	-1.452	0.000	0.000	0.000	0.000
71	A	82	GLU	-1	-0.992	-1.002	18.653	-24.773	-24.773	0.000	0.000	0.000	0.000
72	A	83	ALA	0	-0.088	-0.038	18.836	0.083	0.083	0.000	0.000	0.000	0.000
73	A	84	GLY	0	-0.001	0.005	15.713	-0.786	-0.786	0.000	0.000	0.000	0.000
74	A	85	VAL	0	-0.068	-0.029	13.666	-2.815	-2.815	0.000	0.000	0.000	0.000
75	A	86	VAL	0	-0.020	-0.007	9.539	1.861	1.861	0.000	0.000	0.000	0.000
76	A	87	THR	0	0.023	-0.007	12.861	-0.585	-0.585	0.000	0.000	0.000	0.000
77	A	88	ASP	-1	-0.866	-0.930	12.259	-46.466	-46.466	0.000	0.000	0.000	0.000
78	A	89	GLY	0	0.025	0.019	13.448	0.585	0.585	0.000	0.000	0.000	0.000
79	A	90	ILE	0	-0.062	-0.019	14.198	1.601	1.601	0.000	0.000	0.000	0.000
80	A	91	VAL	0	0.005	0.013	17.837	0.838	0.838	0.000	0.000	0.000	0.000
81	A	92	ARG	1	0.798	0.864	20.753	24.842	24.842	0.000	0.000	0.000	0.000
82	A	93	THR	0	0.043	0.021	24.501	0.648	0.648	0.000	0.000	0.000	0.000
83	A	94	SER	0	-0.017	-0.011	27.631	0.347	0.347	0.000	0.000	0.000	0.000
84	A	95	THR	0	-0.056	-0.019	30.315	0.800	0.800	0.000	0.000	0.000	0.000
85	A	96	ALA	0	0.011	0.008	29.903	0.551	0.551	0.000	0.000	0.000	0.000
86	A	97	LYS	1	0.925	0.969	30.610	17.600	17.600	0.000	0.000	0.000	0.000
87	A	98	THR	0	0.000	-0.032	26.977	-0.686	-0.686	0.000	0.000	0.000	0.000
88	A	99	ALA	0	0.022	0.026	28.094	0.682	0.682	0.000	0.000	0.000	0.000
89	A	100	LEU	0	-0.032	-0.009	29.821	-0.210	-0.210	0.000	0.000	0.000	0.000
90	A	101	ALA	0	0.045	0.023	30.498	0.398	0.398	0.000	0.000	0.000	0.000
91	A	102	PHE	0	-0.036	-0.012	32.432	0.023	0.023	0.000	0.000	0.000	0.000
92	A	103	VAL	0	0.024	0.019	34.201	0.072	0.072	0.000	0.000	0.000	0.000
93	A	104	ALA	0	-0.009	-0.008	36.717	0.126	0.126	0.000	0.000	0.000	0.000
94	A	105	LEU	0	-0.051	-0.016	40.375	-0.097	-0.097	0.000	0.000	0.000	0.000
95	A	106	ASP	-1	-0.873	-0.927	42.679	-14.128	-14.128	0.000	0.000	0.000	0.000
96	A	107	ALA	0	0.011	-0.004	44.943	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	108	HIS	0	0.004	-0.012	46.605	-0.135	-0.135	0.000	0.000	0.000	0.000
98	A	109	GLY	0	0.001	0.013	46.396	0.053	0.053	0.000	0.000	0.000	0.000
99	A	110	GLU	-1	-0.960	-0.970	42.915	-14.275	-14.275	0.000	0.000	0.000	0.000
100	A	111	ARG	1	0.891	0.942	36.285	16.355	16.355	0.000	0.000	0.000	0.000
101	A	112	SER	0	-0.038	-0.025	39.448	-0.201	-0.201	0.000	0.000	0.000	0.000
102	A	113	PHE	0	0.062	-0.004	33.361	-0.358	-0.358	0.000	0.000	0.000	0.000
103	A	114	SER	0	-0.044	-0.013	36.754	0.264	0.264	0.000	0.000	0.000	0.000
104	A	115	PHE	0	0.051	0.015	31.007	-0.299	-0.299	0.000	0.000	0.000	0.000
105	A	116	TYR	0	-0.054	-0.026	33.916	0.480	0.480	0.000	0.000	0.000	0.000
106	A	117	ARG	1	0.808	0.868	24.803	22.091	22.091	0.000	0.000	0.000	0.000
107	A	118	PRO	0	0.012	0.035	31.480	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	119	PRO	0	-0.015	-0.026	31.976	0.509	0.509	0.000	0.000	0.000	0.000
109	A	120	ALA	0	0.029	-0.008	28.207	0.176	0.176	0.000	0.000	0.000	0.000
110	A	121	ALA	0	-0.023	-0.012	26.280	-0.141	-0.141	0.000	0.000	0.000	0.000
111	A	122	ASP	-1	-0.752	-0.862	22.648	-24.243	-24.243	0.000	0.000	0.000	0.000
112	A	123	LEU	0	0.001	0.000	23.158	-0.685	-0.685	0.000	0.000	0.000	0.000
113	A	124	LEU	0	-0.055	-0.014	25.477	0.369	0.369	0.000	0.000	0.000	0.000
114	A	125	PHE	0	0.021	0.018	16.020	0.188	0.188	0.000	0.000	0.000	0.000
115	A	126	ARG	1	0.797	0.863	21.339	24.164	24.164	0.000	0.000	0.000	0.000
116	A	127	VAL	0	0.043	0.023	18.016	-1.227	-1.227	0.000	0.000	0.000	0.000
117	A	128	GLU	-1	-0.925	-0.971	17.880	-27.700	-27.700	0.000	0.000	0.000	0.000
118	A	129	HIS	0	-0.009	-0.004	18.441	-0.796	-0.796	0.000	0.000	0.000	0.000
119	A	130	PHE	0	-0.034	-0.005	13.507	-2.084	-2.084	0.000	0.000	0.000	0.000
120	A	131	GLN	0	-0.013	-0.006	12.552	-0.778	-0.778	0.000	0.000	0.000	0.000
121	A	132	ASP	-1	-0.865	-0.934	10.026	-56.155	-56.155	0.000	0.000	0.000	0.000
122	A	133	ALA	0	0.008	0.004	8.169	-4.536	-4.536	0.000	0.000	0.000	0.000
123	A	134	SER	0	0.020	0.006	6.606	-8.686	-8.686	0.000	0.000	0.000	0.000
124	A	135	PHE	0	-0.047	-0.030	5.988	-4.726	-4.726	0.000	0.000	0.000	0.000
130	A	141	PHE	0	0.013	0.015	7.360	-1.573	-1.573	0.000	0.000	0.000	0.000
131	A	142	HIS	0	0.065	0.034	9.504	1.515	1.515	0.000	0.000	0.000	0.000
132	A	143	ALA	0	0.008	0.013	12.944	0.348	0.348	0.000	0.000	0.000	0.000
133	A	144	CYS	0	-0.004	-0.010	16.354	0.344	0.344	0.000	0.000	0.000	0.000
134	A	145	SER	0	-0.028	-0.026	20.127	0.446	0.446	0.000	0.000	0.000	0.000
135	A	146	ASN	0	0.028	0.000	23.283	1.010	1.010	0.000	0.000	0.000	0.000
136	A	147	SER	0	-0.054	-0.010	19.855	0.711	0.711	0.000	0.000	0.000	0.000
137	A	148	MET	0	-0.021	-0.009	20.287	0.043	0.043	0.000	0.000	0.000	0.000
138	A	149	THR	0	0.029	0.014	24.463	0.878	0.878	0.000	0.000	0.000	0.000
139	A	150	ASP	-1	-0.823	-0.920	27.177	-20.739	-20.739	0.000	0.000	0.000	0.000
140	A	151	ALA	0	-0.007	-0.028	26.823	-0.668	-0.668	0.000	0.000	0.000	0.000
141	A	152	ASP	-1	-0.857	-0.902	26.053	-21.564	-21.564	0.000	0.000	0.000	0.000
142	A	153	ILE	0	-0.045	-0.023	21.536	-1.146	-1.146	0.000	0.000	0.000	0.000
143	A	154	ALA	0	0.009	0.022	21.693	-1.320	-1.320	0.000	0.000	0.000	0.000
144	A	155	GLU	-1	-0.762	-0.874	21.493	-26.612	-26.612	0.000	0.000	0.000	0.000
145	A	156	VAL	0	0.000	0.003	18.823	-1.299	-1.299	0.000	0.000	0.000	0.000
146	A	157	THR	0	0.027	0.012	17.459	-2.238	-2.238	0.000	0.000	0.000	0.000
147	A	158	PHE	0	-0.035	-0.034	16.709	-1.527	-1.527	0.000	0.000	0.000	0.000
148	A	159	GLU	-1	-0.933	-0.977	16.983	-29.888	-29.888	0.000	0.000	0.000	0.000
149	A	160	GLY	0	0.011	0.015	13.604	-1.991	-1.991	0.000	0.000	0.000	0.000
150	A	161	MET	0	-0.020	-0.007	12.295	-2.590	-2.590	0.000	0.000	0.000	0.000
151	A	162	ARG	1	0.826	0.903	12.505	26.967	26.967	0.000	0.000	0.000	0.000
152	A	163	ARG	1	0.875	0.932	11.162	41.653	41.653	0.000	0.000	0.000	0.000
153	A	164	ALA	0	0.007	0.007	8.204	-3.658	-3.658	0.000	0.000	0.000	0.000
154	A	165	GLN	0	0.033	0.016	7.902	-2.969	-2.969	0.000	0.000	0.000	0.000
155	A	166	ALA	0	-0.061	-0.032	9.924	-0.818	-0.818	0.000	0.000	0.000	0.000
156	A	167	ALA	0	-0.046	-0.015	5.828	0.560	0.560	0.000	0.000	0.000	0.000
157	A	168	GLY	0	-0.020	0.001	5.321	-9.822	-9.822	0.000	0.000	0.000	0.000
159	A	170	ILE	0	0.005	0.001	5.602	8.249	8.249	0.000	0.000	0.000	0.000
160	A	171	VAL	0	-0.030	-0.011	8.683	-0.754	-0.754	0.000	0.000	0.000	0.000
161	A	172	SER	0	-0.001	-0.019	11.618	3.172	3.172	0.000	0.000	0.000	0.000
162	A	173	PHE	0	-0.017	-0.028	13.677	0.606	0.606	0.000	0.000	0.000	0.000
163	A	174	ASP	-1	-0.783	-0.886	17.263	-25.660	-25.660	0.000	0.000	0.000	0.000
164	A	175	LEU	0	0.042	0.026	20.035	0.105	0.105	0.000	0.000	0.000	0.000
165	A	176	ASN	0	0.002	-0.003	22.737	1.014	1.014	0.000	0.000	0.000	0.000
166	A	177	PHE	0	0.037	0.023	24.676	0.353	0.353	0.000	0.000	0.000	0.000
167	A	178	ARG	1	0.908	0.952	26.697	22.431	22.431	0.000	0.000	0.000	0.000
168	A	179	PRO	0	0.018	0.000	29.940	0.075	0.075	0.000	0.000	0.000	0.000
169	A	180	MET	0	-0.031	-0.014	32.763	0.314	0.314	0.000	0.000	0.000	0.000
170	A	181	LEU	0	-0.006	0.016	27.965	0.220	0.220	0.000	0.000	0.000	0.000
171	A	182	TRP	0	-0.005	-0.009	26.611	-0.292	-0.292	0.000	0.000	0.000	0.000
172	A	183	PRO	0	0.006	0.012	31.925	0.564	0.564	0.000	0.000	0.000	0.000
173	A	184	ASN	0	-0.006	-0.009	35.148	0.134	0.134	0.000	0.000	0.000	0.000
174	A	185	GLY	0	-0.015	-0.009	38.502	0.286	0.286	0.000	0.000	0.000	0.000
175	A	186	GLU	-1	-0.889	-0.928	33.189	-17.893	-17.893	0.000	0.000	0.000	0.000
176	A	187	ASN	0	0.003	-0.010	34.097	-0.256	-0.256	0.000	0.000	0.000	0.000
177	A	188	PRO	0	0.024	0.005	29.836	-0.301	-0.301	0.000	0.000	0.000	0.000
178	A	189	ALA	0	0.025	0.021	29.166	-0.749	-0.749	0.000	0.000	0.000	0.000
179	A	190	SER	0	-0.020	-0.002	28.735	-0.781	-0.781	0.000	0.000	0.000	0.000
180	A	191	ARG	1	0.827	0.904	25.815	19.684	19.684	0.000	0.000	0.000	0.000
181	A	192	LEU	0	0.027	0.012	24.502	-1.010	-1.010	0.000	0.000	0.000	0.000
182	A	193	TRP	0	0.026	-0.002	24.025	-1.224	-1.224	0.000	0.000	0.000	0.000
183	A	194	LYS	1	0.847	0.951	22.608	23.339	23.339	0.000	0.000	0.000	0.000
184	A	195	GLY	0	0.034	0.016	20.207	-1.020	-1.020	0.000	0.000	0.000	0.000
185	A	196	LEU	0	-0.011	-0.007	19.408	-1.318	-1.318	0.000	0.000	0.000	0.000
186	A	197	SER	0	-0.074	-0.040	20.357	-0.653	-0.653	0.000	0.000	0.000	0.000
187	A	198	LEU	0	-0.032	-0.026	16.662	-0.454	-0.454	0.000	0.000	0.000	0.000
188	A	199	ALA	0	0.023	0.014	15.262	-2.111	-2.111	0.000	0.000	0.000	0.000
189	A	200	ASP	-1	-0.793	-0.866	11.676	-40.048	-40.048	0.000	0.000	0.000	0.000
190	A	201	VAL	0	0.005	-0.004	13.474	1.388	1.388	0.000	0.000	0.000	0.000
191	A	202	VAL	0	0.010	0.005	15.872	-0.242	-0.242	0.000	0.000	0.000	0.000
192	A	203	LYS	1	0.833	0.922	19.102	25.863	25.863	0.000	0.000	0.000	0.000
193	A	204	LEU	0	0.014	0.006	21.189	0.073	0.073	0.000	0.000	0.000	0.000
194	A	205	SER	0	-0.033	-0.010	24.886	-0.271	-0.271	0.000	0.000	0.000	0.000
195	A	206	SER	0	0.037	-0.005	28.127	0.142	0.142	0.000	0.000	0.000	0.000
196	A	207	GLU	-1	-0.781	-0.878	31.188	-18.987	-18.987	0.000	0.000	0.000	0.000
197	A	208	GLU	-1	-0.872	-0.935	26.268	-22.399	-22.399	0.000	0.000	0.000	0.000
198	A	209	LEU	0	-0.001	0.005	28.284	-0.077	-0.077	0.000	0.000	0.000	0.000
199	A	210	ASP	-1	-0.868	-0.935	29.989	-16.973	-16.973	0.000	0.000	0.000	0.000
200	A	211	TYR	0	-0.033	-0.017	30.035	0.580	0.580	0.000	0.000	0.000	0.000
201	A	212	LEU	0	-0.005	-0.007	26.485	0.238	0.238	0.000	0.000	0.000	0.000
202	A	213	ALA	0	0.044	0.027	30.992	0.198	0.198	0.000	0.000	0.000	0.000
203	A	214	ASN	0	-0.043	-0.027	33.647	0.518	0.518	0.000	0.000	0.000	0.000
204	A	215	THR	0	-0.109	-0.059	32.106	0.146	0.146	0.000	0.000	0.000	0.000
205	A	216	LEU	0	-0.035	-0.011	30.616	0.034	0.034	0.000	0.000	0.000	0.000
206	A	217	ALA	0	-0.075	-0.031	34.879	0.336	0.336	0.000	0.000	0.000	0.000
207	A	218	ALA	0	-0.023	-0.007	35.509	0.383	0.383	0.000	0.000	0.000	0.000
208	A	219	ASP	-1	-0.845	-0.920	35.173	-16.737	-16.737	0.000	0.000	0.000	0.000
209	A	220	ALA	0	0.074	0.012	31.652	-0.384	-0.384	0.000	0.000	0.000	0.000
210	A	221	ASN	0	0.004	0.010	30.680	-1.088	-1.088	0.000	0.000	0.000	0.000
211	A	222	ALA	0	0.005	0.001	30.862	-0.489	-0.489	0.000	0.000	0.000	0.000
212	A	223	VAL	0	-0.018	-0.003	27.284	-0.440	-0.440	0.000	0.000	0.000	0.000
213	A	224	ILE	0	-0.001	0.006	26.282	-0.709	-0.709	0.000	0.000	0.000	0.000
214	A	225	GLN	0	-0.018	-0.019	26.177	-0.958	-0.958	0.000	0.000	0.000	0.000
215	A	226	GLN	0	-0.037	-0.015	27.013	-0.781	-0.781	0.000	0.000	0.000	0.000
216	A	227	LEU	0	0.005	-0.008	22.422	-0.646	-0.646	0.000	0.000	0.000	0.000
217	A	228	TRP	0	-0.039	-0.012	20.967	-1.337	-1.337	0.000	0.000	0.000	0.000
218	A	229	GLN	0	-0.063	-0.025	23.610	-0.277	-0.277	0.000	0.000	0.000	0.000
219	A	230	GLY	0	-0.010	0.010	21.521	-0.065	-0.065	0.000	0.000	0.000	0.000
220	A	231	ARG	1	0.797	0.874	12.773	37.287	37.287	0.000	0.000	0.000	0.000
221	A	232	ALA	0	-0.015	0.023	17.386	-0.840	-0.840	0.000	0.000	0.000	0.000
222	A	233	GLN	0	-0.028	-0.014	15.882	2.023	2.023	0.000	0.000	0.000	0.000
223	A	234	LEU	0	0.040	0.015	16.924	1.018	1.018	0.000	0.000	0.000	0.000
224	A	235	LEU	0	-0.043	-0.010	18.887	-0.628	-0.628	0.000	0.000	0.000	0.000
225	A	236	LEU	0	-0.020	-0.015	18.629	0.619	0.619	0.000	0.000	0.000	0.000
226	A	237	VAL	0	0.005	-0.005	22.619	0.063	0.063	0.000	0.000	0.000	0.000
227	A	238	THR	0	-0.059	-0.045	24.252	0.245	0.245	0.000	0.000	0.000	0.000
228	A	239	ASP	-1	-0.827	-0.935	26.999	-17.981	-17.981	0.000	0.000	0.000	0.000
229	A	240	ALA	0	-0.041	-0.012	30.778	-0.276	-0.276	0.000	0.000	0.000	0.000
230	A	241	ALA	0	-0.065	-0.046	33.019	0.129	0.129	0.000	0.000	0.000	0.000
231	A	242	GLY	0	0.030	0.029	32.962	0.582	0.582	0.000	0.000	0.000	0.000
232	A	243	PRO	0	-0.004	0.006	30.614	-0.562	-0.562	0.000	0.000	0.000	0.000
233	A	244	VAL	0	-0.002	0.008	24.060	0.141	0.141	0.000	0.000	0.000	0.000
234	A	245	HIS	1	0.840	0.905	27.443	19.586	19.586	0.000	0.000	0.000	0.000
235	A	246	TRP	0	0.023	0.015	23.012	-1.023	-1.023	0.000	0.000	0.000	0.000
236	A	247	TYR	0	0.017	-0.007	23.562	1.081	1.081	0.000	0.000	0.000	0.000
237	A	248	THR	0	0.064	0.029	20.736	-0.791	-0.791	0.000	0.000	0.000	0.000
238	A	249	ARG	1	0.812	0.892	20.136	27.482	27.482	0.000	0.000	0.000	0.000
239	A	250	THR	0	-0.054	-0.020	23.732	0.752	0.752	0.000	0.000	0.000	0.000
240	A	251	ALA	0	-0.011	0.002	25.396	0.913	0.913	0.000	0.000	0.000	0.000
241	A	252	GLY	0	0.014	-0.001	26.030	-0.591	-0.591	0.000	0.000	0.000	0.000
242	A	253	GLY	0	-0.020	-0.003	27.546	0.624	0.624	0.000	0.000	0.000	0.000
243	A	254	GLU	-1	-0.891	-0.938	28.033	-18.682	-18.682	0.000	0.000	0.000	0.000
244	A	255	VAL	0	-0.007	0.000	24.268	-0.129	-0.129	0.000	0.000	0.000	0.000
245	A	256	PRO	0	-0.052	-0.014	27.417	0.334	0.334	0.000	0.000	0.000	0.000
246	A	257	THR	-1	-0.897	-0.948	27.853	-20.892	-20.892	0.000	0.000	0.000	0.000
247	A	269	GLY	0	0.033	0.004	25.375	0.193	0.193	0.000	0.000	0.000	0.000
248	A	270	ASP	-1	-0.868	-0.941	21.887	-26.123	-26.123	0.000	0.000	0.000	0.000
249	A	271	ALA	0	-0.007	-0.005	20.847	-1.385	-1.385	0.000	0.000	0.000	0.000
250	A	272	PHE	0	0.007	0.011	21.204	-1.022	-1.022	0.000	0.000	0.000	0.000
251	A	273	VAL	0	0.009	0.004	17.279	-1.197	-1.197	0.000	0.000	0.000	0.000
252	A	274	GLY	0	0.015	0.002	16.750	-2.014	-2.014	0.000	0.000	0.000	0.000
253	A	275	GLY	0	0.039	0.016	16.257	-2.119	-2.119	0.000	0.000	0.000	0.000
254	A	276	MET	0	-0.003	0.014	15.613	-0.780	-0.780	0.000	0.000	0.000	0.000
255	A	277	LEU	0	-0.034	-0.015	12.146	-2.198	-2.198	0.000	0.000	0.000	0.000
256	A	278	TYR	0	0.000	-0.003	11.906	-3.751	-3.751	0.000	0.000	0.000	0.000
257	A	279	THR	0	-0.005	-0.021	12.669	-2.221	-2.221	0.000	0.000	0.000	0.000
258	A	280	PHE	0	0.010	-0.010	11.178	-0.656	-0.656	0.000	0.000	0.000	0.000
259	A	281	ALA	0	-0.022	-0.008	8.354	-3.021	-3.021	0.000	0.000	0.000	0.000
260	A	282	GLN	0	-0.071	-0.038	8.364	-8.045	-8.045	0.000	0.000	0.000	0.000
261	A	283	GLN	0	-0.028	-0.023	10.898	1.791	1.791	0.000	0.000	0.000	0.000
262	A	284	PHE	0	-0.026	0.003	8.761	1.857	1.857	0.000	0.000	0.000	0.000
263	A	285	ASP	-1	-0.926	-0.968	6.837	-65.353	-65.353	0.000	0.000	0.000	0.000
265	A	287	ALA	0	0.029	-0.011	6.151	5.404	5.404	0.000	0.000	0.000	0.000
266	A	288	ALA	0	-0.072	-0.026	7.766	5.275	5.275	0.000	0.000	0.000	0.000
267	A	289	ALA	0	0.057	0.026	10.239	3.702	3.702	0.000	0.000	0.000	0.000
268	A	290	LEU	0	-0.004	0.002	11.231	2.804	2.804	0.000	0.000	0.000	0.000
269	A	291	ILE	0	-0.018	-0.018	12.917	2.941	2.941	0.000	0.000	0.000	0.000
270	A	292	ASP	-1	-0.898	-0.953	15.377	-33.202	-33.202	0.000	0.000	0.000	0.000
271	A	293	PHE	0	-0.022	-0.002	15.420	1.677	1.677	0.000	0.000	0.000	0.000
272	A	294	CYS	0	-0.073	-0.042	16.353	1.598	1.598	0.000	0.000	0.000	0.000
273	A	295	HIS	0	-0.024	-0.019	19.052	2.243	2.243	0.000	0.000	0.000	0.000
274	A	296	ASP	-1	-0.828	-0.904	20.401	-25.917	-25.917	0.000	0.000	0.000	0.000
275	A	297	PRO	0	-0.003	-0.021	21.997	-0.478	-0.478	0.000	0.000	0.000	0.000
276	A	298	GLU	-1	-0.932	-0.949	24.594	-21.814	-21.814	0.000	0.000	0.000	0.000
277	A	299	SER	0	0.012	0.005	18.619	-0.483	-0.483	0.000	0.000	0.000	0.000
278	A	300	ILE	0	-0.009	0.009	19.902	-0.707	-0.707	0.000	0.000	0.000	0.000
279	A	301	VAL	0	-0.011	-0.014	21.286	-0.169	-0.169	0.000	0.000	0.000	0.000
280	A	302	SER	0	-0.032	-0.011	22.392	0.553	0.553	0.000	0.000	0.000	0.000
281	A	303	THR	0	-0.005	-0.009	16.777	-0.616	-0.616	0.000	0.000	0.000	0.000
282	A	304	LEU	0	-0.020	-0.018	19.162	-0.540	-0.540	0.000	0.000	0.000	0.000
283	A	305	ARG	1	0.966	0.990	21.422	22.951	22.951	0.000	0.000	0.000	0.000
284	A	306	PHE	0	0.002	0.003	17.969	0.475	0.475	0.000	0.000	0.000	0.000
285	A	307	ALA	0	0.002	0.005	18.813	-0.137	-0.137	0.000	0.000	0.000	0.000
286	A	308	ALA	0	-0.018	-0.011	20.369	0.050	0.050	0.000	0.000	0.000	0.000
287	A	309	ALA	0	-0.005	-0.004	23.919	0.537	0.537	0.000	0.000	0.000	0.000
288	A	310	VAL	0	-0.017	-0.007	18.860	0.526	0.526	0.000	0.000	0.000	0.000
289	A	311	GLY	0	0.083	0.034	21.323	-0.298	-0.298	0.000	0.000	0.000	0.000
290	A	312	ALA	0	-0.010	0.002	22.223	0.406	0.406	0.000	0.000	0.000	0.000
291	A	313	LEU	0	-0.003	0.001	21.778	0.888	0.888	0.000	0.000	0.000	0.000
292	A	314	ALA	0	0.015	0.037	20.205	-0.348	-0.348	0.000	0.000	0.000	0.000
293	A	315	VAL	0	-0.025	-0.020	21.793	0.278	0.278	0.000	0.000	0.000	0.000
294	A	316	THR	0	-0.044	-0.020	25.321	1.024	1.024	0.000	0.000	0.000	0.000
295	A	317	ARG	1	0.790	0.890	20.345	26.804	26.804	0.000	0.000	0.000	0.000
296	A	318	GLN	0	0.007	0.000	25.935	0.407	0.407	0.000	0.000	0.000	0.000
297	A	319	GLY	0	-0.001	-0.009	28.105	-0.424	-0.424	0.000	0.000	0.000	0.000
298	A	320	ALA	0	-0.001	-0.006	29.776	-0.050	-0.050	0.000	0.000	0.000	0.000
299	A	321	PHE	0	0.002	0.001	25.062	0.394	0.394	0.000	0.000	0.000	0.000
300	A	322	THR	0	-0.012	-0.005	30.916	0.011	0.011	0.000	0.000	0.000	0.000
301	A	323	ALA	0	0.032	0.019	28.069	-0.142	-0.142	0.000	0.000	0.000	0.000
302	A	324	MET	0	-0.062	0.013	29.885	-0.417	-0.417	0.000	0.000	0.000	0.000
303	A	325	PRO	0	0.000	-0.009	32.863	0.147	0.147	0.000	0.000	0.000	0.000
304	A	326	MET	0	0.069	0.041	25.567	-0.245	-0.245	0.000	0.000	0.000	0.000
305	A	327	LEU	0	-0.004	-0.012	26.719	-0.304	-0.304	0.000	0.000	0.000	0.000
306	A	328	SER	0	0.042	-0.014	29.035	-0.055	-0.055	0.000	0.000	0.000	0.000
307	A	329	GLU	-1	-0.917	-0.940	30.635	-19.184	-19.184	0.000	0.000	0.000	0.000
308	A	330	VAL	0	-0.003	-0.003	24.420	-0.191	-0.191	0.000	0.000	0.000	0.000
309	A	331	LEU	0	-0.022	-0.020	26.114	-0.253	-0.253	0.000	0.000	0.000	0.000
310	A	332	SER	0	-0.048	-0.029	28.711	0.109	0.109	0.000	0.000	0.000	0.000
311	A	333	LEU	0	0.042	0.028	28.024	0.046	0.046	0.000	0.000	0.000	0.000
312	A	334	ILE	0	-0.006	-0.014	23.831	-0.293	-0.293	0.000	0.000	0.000	0.000
313	A	335	GLN	0	-0.078	-0.041	27.479	-0.516	-0.516	0.000	0.000	0.000	0.000
314	A	336	GLU	-1	-0.939	-0.976	30.466	-18.277	-18.277	0.000	0.000	0.000	0.000
315	A	337	GLN	0	-0.070	-0.036	26.407	-0.346	-0.346	0.000	0.000	0.000	0.000
316	A	338	SER	0	-0.143	-0.074	27.784	-0.449	-0.449	0.000	0.000	0.000	0.000
317	A	339	GLU	-2	-1.888	-1.913	29.377	-35.589	-35.589	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:LYS)