FMO DATABASE

FMODB ID: G8Z41

Calculation Name: 1LC8-A-Xray547

Preferred Name:

Target Type:

Ligand Name: {3-[(3-hydroxy-2-methyl-5-phosphonooxymethyl-pyridin-4-ylmethyl)-amino]-2-methyl-propyl}-phosphonic acid

Ligand 3-letter code: 33P

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1LC8

Chain ID: A

ChEMBL ID:

UniProt ID: P97084

Base Structure: X-ray

Registration Date: 2025-10-03

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	356
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5840003.802084
FMO2-HF: Nuclear repulsion	5699980.341716
FMO2-HF: Total energy	-140023.460368
FMO2-MP2: Total energy	-140432.238921

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:7:ALA)

Summations of interaction energy for fragment #1(A:7: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.
-4.5929999999999	-2.013	0.192	-1.163	-1.608	-0.003

Interaction energy analysis for fragmet #1(A:7:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.877 / q_NPA : 0.930

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	9	GLY	0	0.065	0.032	3.844	-0.858	0.422	-0.017	-0.605	-0.658	0.001
5	A	11	ASN	0	-0.066	-0.040	4.303	5.308	5.384	-0.001	-0.018	-0.057	0.000
8	A	14	GLU	-1	-0.929	-0.937	4.236	-50.163	-49.889	-0.001	-0.040	-0.233	0.000
321	A	327	ASN	0	-0.037	-0.002	2.659	3.224	4.174	0.211	-0.500	-0.660	-0.004
4	A	10	GLY	0	-0.019	-0.009	6.812	-0.772	-0.772	0.000	0.000	0.000	0.000
6	A	12	ILE	0	0.072	0.014	7.205	0.376	0.376	0.000	0.000	0.000	0.000
7	A	13	ARG	1	0.967	0.985	8.721	28.385	28.385	0.000	0.000	0.000	0.000
9	A	15	PRO	0	0.025	0.010	7.139	1.462	1.462	0.000	0.000	0.000	0.000
10	A	16	ALA	0	0.021	0.015	9.403	1.674	1.674	0.000	0.000	0.000	0.000
11	A	17	THR	0	-0.019	-0.023	11.245	1.283	1.283	0.000	0.000	0.000	0.000
12	A	18	VAL	0	-0.043	-0.018	8.794	1.008	1.008	0.000	0.000	0.000	0.000
13	A	19	LEU	0	-0.027	-0.011	12.062	1.148	1.148	0.000	0.000	0.000	0.000
14	A	20	GLY	0	-0.009	0.017	14.935	1.128	1.128	0.000	0.000	0.000	0.000
15	A	21	ILE	0	-0.070	-0.037	15.516	1.074	1.074	0.000	0.000	0.000	0.000
16	A	22	SER	0	0.015	-0.029	16.419	-0.862	-0.862	0.000	0.000	0.000	0.000
17	A	23	PRO	0	-0.010	-0.029	13.724	-0.115	-0.115	0.000	0.000	0.000	0.000
18	A	24	ASP	-1	-0.847	-0.874	15.489	-15.073	-15.073	0.000	0.000	0.000	0.000
19	A	25	GLN	0	-0.058	-0.039	18.137	0.798	0.798	0.000	0.000	0.000	0.000
20	A	26	LEU	0	-0.050	-0.010	12.003	-0.061	-0.061	0.000	0.000	0.000	0.000
21	A	27	LEU	0	-0.063	-0.018	16.045	0.294	0.294	0.000	0.000	0.000	0.000
22	A	28	ASP	-1	-0.777	-0.872	11.184	-26.374	-26.374	0.000	0.000	0.000	0.000
23	A	29	PHE	0	0.018	0.009	12.928	1.208	1.208	0.000	0.000	0.000	0.000
24	A	30	SER	0	-0.020	-0.023	8.182	-1.612	-1.612	0.000	0.000	0.000	0.000
25	A	31	ALA	0	-0.020	-0.009	10.017	-2.344	-2.344	0.000	0.000	0.000	0.000
26	A	32	ASN	0	0.025	0.009	11.815	1.039	1.039	0.000	0.000	0.000	0.000
27	A	33	ILE	0	-0.037	-0.025	14.116	0.137	0.137	0.000	0.000	0.000	0.000
28	A	34	ASN	0	0.050	0.011	17.310	0.356	0.356	0.000	0.000	0.000	0.000
29	A	35	PRO	0	-0.048	-0.013	21.167	-0.053	-0.053	0.000	0.000	0.000	0.000
30	A	36	LEU	0	-0.018	0.002	22.495	0.392	0.392	0.000	0.000	0.000	0.000
31	A	37	GLY	0	-0.018	0.008	22.499	0.337	0.337	0.000	0.000	0.000	0.000
32	A	38	MET	0	-0.033	-0.019	22.596	0.031	0.031	0.000	0.000	0.000	0.000
33	A	39	PRO	0	0.035	0.021	24.573	0.364	0.364	0.000	0.000	0.000	0.000
34	A	40	VAL	0	0.011	-0.002	28.179	-0.032	-0.032	0.000	0.000	0.000	0.000
35	A	41	SER	0	0.032	0.016	30.896	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	42	VAL	0	0.056	0.033	25.647	0.102	0.102	0.000	0.000	0.000	0.000
37	A	43	LYS	1	0.971	0.975	26.912	11.286	11.286	0.000	0.000	0.000	0.000
38	A	44	ARG	1	0.770	0.852	28.817	8.938	8.938	0.000	0.000	0.000	0.000
39	A	45	ALA	0	0.053	0.029	31.124	0.122	0.122	0.000	0.000	0.000	0.000
40	A	46	LEU	0	-0.010	-0.013	25.248	0.032	0.032	0.000	0.000	0.000	0.000
41	A	47	ILE	0	-0.053	-0.019	29.405	-0.050	-0.050	0.000	0.000	0.000	0.000
42	A	48	ASP	-1	-0.791	-0.861	31.630	-8.701	-8.701	0.000	0.000	0.000	0.000
43	A	49	ASN	0	-0.041	-0.024	32.455	0.400	0.400	0.000	0.000	0.000	0.000
44	A	50	LEU	0	0.033	0.030	28.209	-0.231	-0.231	0.000	0.000	0.000	0.000
45	A	51	ASP	-1	-0.829	-0.921	30.801	-9.298	-9.298	0.000	0.000	0.000	0.000
46	A	52	CYS	0	-0.143	-0.081	30.257	0.024	0.024	0.000	0.000	0.000	0.000
47	A	53	ILE	0	-0.024	-0.022	26.963	-0.149	-0.149	0.000	0.000	0.000	0.000
48	A	54	GLU	-1	-0.970	-0.964	29.691	-9.113	-9.113	0.000	0.000	0.000	0.000
49	A	55	ARG	1	0.867	0.932	31.819	9.381	9.381	0.000	0.000	0.000	0.000
50	A	56	TYR	0	-0.002	0.007	28.364	-0.227	-0.227	0.000	0.000	0.000	0.000
51	A	57	PRO	0	-0.041	-0.023	26.293	0.243	0.243	0.000	0.000	0.000	0.000
52	A	58	ASP	-1	-0.835	-0.914	29.517	-9.544	-9.544	0.000	0.000	0.000	0.000
53	A	59	ALA	0	-0.022	-0.014	28.975	-0.352	-0.352	0.000	0.000	0.000	0.000
54	A	60	ASP	-1	-0.882	-0.935	29.083	-9.877	-9.877	0.000	0.000	0.000	0.000
55	A	61	TYR	0	-0.084	-0.055	25.227	-0.129	-0.129	0.000	0.000	0.000	0.000
56	A	62	PHE	0	0.016	0.010	30.173	-0.025	-0.025	0.000	0.000	0.000	0.000
57	A	63	HIS	0	0.023	0.001	33.044	0.033	0.033	0.000	0.000	0.000	0.000
58	A	64	LEU	0	0.052	0.030	25.285	-0.023	-0.023	0.000	0.000	0.000	0.000
59	A	65	HIS	0	0.004	-0.007	27.500	-0.523	-0.523	0.000	0.000	0.000	0.000
60	A	66	GLN	0	-0.029	-0.012	30.610	0.259	0.259	0.000	0.000	0.000	0.000
61	A	67	ALA	0	-0.014	0.001	30.782	0.162	0.162	0.000	0.000	0.000	0.000
62	A	68	LEU	0	0.008	-0.002	26.016	0.011	0.011	0.000	0.000	0.000	0.000
63	A	69	ALA	0	-0.012	-0.010	29.994	0.016	0.016	0.000	0.000	0.000	0.000
64	A	70	ARG	1	0.910	0.952	33.005	8.822	8.822	0.000	0.000	0.000	0.000
65	A	71	HIS	0	-0.014	0.003	28.319	0.247	0.247	0.000	0.000	0.000	0.000
66	A	72	HIS	0	0.013	0.023	27.918	-0.365	-0.365	0.000	0.000	0.000	0.000
67	A	73	GLN	0	-0.047	-0.017	32.491	0.328	0.328	0.000	0.000	0.000	0.000
68	A	74	VAL	0	-0.019	0.004	31.317	0.122	0.122	0.000	0.000	0.000	0.000
69	A	75	PRO	0	0.014	0.002	34.792	0.019	0.019	0.000	0.000	0.000	0.000
70	A	76	ALA	0	0.052	0.017	32.757	-0.269	-0.269	0.000	0.000	0.000	0.000
71	A	77	SER	0	-0.004	0.008	31.947	-0.288	-0.288	0.000	0.000	0.000	0.000
72	A	78	TRP	0	0.059	0.022	30.707	-0.189	-0.189	0.000	0.000	0.000	0.000
73	A	79	ILE	0	-0.025	0.008	26.949	-0.424	-0.424	0.000	0.000	0.000	0.000
74	A	80	LEU	0	-0.022	0.001	24.193	0.320	0.320	0.000	0.000	0.000	0.000
75	A	81	ALA	0	0.011	0.003	23.122	-0.612	-0.612	0.000	0.000	0.000	0.000
76	A	82	GLY	0	0.059	0.025	19.736	0.185	0.185	0.000	0.000	0.000	0.000
77	A	83	ASN	0	0.034	0.008	16.867	-0.179	-0.179	0.000	0.000	0.000	0.000
78	A	84	GLY	0	-0.041	-0.035	15.375	-1.664	-1.664	0.000	0.000	0.000	0.000
79	A	85	GLU	0	-0.018	-0.055	15.434	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	86	THR	0	-0.019	-0.016	10.238	0.367	0.367	0.000	0.000	0.000	0.000
81	A	87	GLU	-1	-0.755	-0.839	13.093	-16.513	-16.513	0.000	0.000	0.000	0.000
82	A	88	SER	0	0.038	0.034	15.889	0.553	0.553	0.000	0.000	0.000	0.000
83	A	89	ILE	0	-0.012	-0.006	12.611	0.444	0.444	0.000	0.000	0.000	0.000
84	A	90	PHE	0	-0.024	-0.024	10.315	0.164	0.164	0.000	0.000	0.000	0.000
85	A	91	THR	0	0.002	0.001	15.812	0.879	0.879	0.000	0.000	0.000	0.000
86	A	92	VAL	0	0.023	0.001	18.457	0.708	0.708	0.000	0.000	0.000	0.000
87	A	93	ALA	0	-0.020	-0.003	16.934	0.587	0.587	0.000	0.000	0.000	0.000
88	A	94	SER	0	0.038	-0.004	18.921	0.397	0.397	0.000	0.000	0.000	0.000
89	A	95	GLY	0	-0.015	-0.017	20.618	0.695	0.695	0.000	0.000	0.000	0.000
90	A	96	LEU	0	-0.039	-0.018	22.685	0.740	0.740	0.000	0.000	0.000	0.000
91	A	97	LYS	1	0.905	0.976	22.229	13.333	13.333	0.000	0.000	0.000	0.000
92	A	98	PRO	0	-0.013	0.005	20.865	0.494	0.494	0.000	0.000	0.000	0.000
93	A	99	ARG	1	0.833	0.869	22.716	10.691	10.691	0.000	0.000	0.000	0.000
94	A	100	ARG	1	0.864	0.928	23.316	11.123	11.123	0.000	0.000	0.000	0.000
95	A	101	ALA	0	0.006	0.004	19.795	0.243	0.243	0.000	0.000	0.000	0.000
96	A	102	MET	0	-0.015	0.019	20.452	-0.383	-0.383	0.000	0.000	0.000	0.000
97	A	103	ILE	0	-0.019	-0.012	13.507	-0.333	-0.333	0.000	0.000	0.000	0.000
98	A	104	VAL	0	0.039	0.021	17.205	0.459	0.459	0.000	0.000	0.000	0.000
99	A	105	THR	0	-0.088	-0.022	13.399	-1.448	-1.448	0.000	0.000	0.000	0.000
100	A	106	PRO	0	0.052	0.025	12.851	0.975	0.975	0.000	0.000	0.000	0.000
101	A	107	GLY	0	0.095	0.045	12.099	1.450	1.450	0.000	0.000	0.000	0.000
102	A	108	PHE	0	-0.053	-0.038	7.549	-3.427	-3.427	0.000	0.000	0.000	0.000
103	A	109	ALA	0	0.053	0.015	6.137	0.936	0.936	0.000	0.000	0.000	0.000
104	A	110	GLU	-1	-0.812	-0.883	5.950	-41.751	-41.751	0.000	0.000	0.000	0.000
105	A	111	TYR	0	0.005	-0.030	9.316	1.420	1.420	0.000	0.000	0.000	0.000
106	A	112	GLY	0	0.036	0.025	11.412	1.445	1.445	0.000	0.000	0.000	0.000
107	A	113	ARG	1	0.840	0.898	6.024	38.229	38.229	0.000	0.000	0.000	0.000
108	A	114	ALA	0	0.011	0.016	10.689	1.408	1.408	0.000	0.000	0.000	0.000
109	A	115	LEU	0	0.019	0.004	13.661	1.300	1.300	0.000	0.000	0.000	0.000
110	A	116	ALA	0	-0.008	0.012	13.223	1.116	1.116	0.000	0.000	0.000	0.000
111	A	117	GLN	0	-0.026	-0.017	11.698	1.590	1.590	0.000	0.000	0.000	0.000
112	A	118	SER	0	-0.072	-0.034	15.902	1.210	1.210	0.000	0.000	0.000	0.000
113	A	119	GLY	0	-0.014	-0.014	18.420	0.985	0.985	0.000	0.000	0.000	0.000
114	A	120	CYS	0	-0.068	-0.006	18.815	0.783	0.783	0.000	0.000	0.000	0.000
115	A	121	GLU	-1	-0.819	-0.907	19.436	-13.390	-13.390	0.000	0.000	0.000	0.000
116	A	122	ILE	0	-0.052	-0.025	14.791	-0.077	-0.077	0.000	0.000	0.000	0.000
117	A	123	ARG	1	0.815	0.871	18.705	12.017	12.017	0.000	0.000	0.000	0.000
118	A	124	ARG	1	0.897	0.934	13.748	19.172	19.172	0.000	0.000	0.000	0.000
119	A	125	TRP	0	0.065	0.038	18.753	0.639	0.639	0.000	0.000	0.000	0.000
120	A	126	SER	0	-0.035	-0.020	18.700	-1.123	-1.123	0.000	0.000	0.000	0.000
121	A	127	LEU	0	-0.018	0.007	17.516	0.826	0.826	0.000	0.000	0.000	0.000
122	A	128	ARG	1	0.844	0.864	19.895	11.542	11.542	0.000	0.000	0.000	0.000
123	A	129	GLU	-1	-0.756	-0.848	20.260	-14.711	-14.711	0.000	0.000	0.000	0.000
124	A	130	ALA	0	-0.010	-0.009	22.089	0.294	0.294	0.000	0.000	0.000	0.000
125	A	131	ASP	-1	-0.787	-0.844	24.204	-11.682	-11.682	0.000	0.000	0.000	0.000
126	A	132	GLY	0	0.019	0.008	23.725	0.004	0.004	0.000	0.000	0.000	0.000
127	A	133	TRP	0	-0.081	-0.056	18.127	-0.676	-0.676	0.000	0.000	0.000	0.000
128	A	134	GLN	0	-0.039	-0.027	20.798	-0.486	-0.486	0.000	0.000	0.000	0.000
129	A	135	LEU	0	-0.054	-0.030	22.157	-0.260	-0.260	0.000	0.000	0.000	0.000
130	A	136	THR	0	0.038	0.014	23.826	0.368	0.368	0.000	0.000	0.000	0.000
131	A	137	ASP	-1	-0.847	-0.947	27.063	-10.334	-10.334	0.000	0.000	0.000	0.000
132	A	138	ALA	0	-0.007	-0.001	28.030	0.082	0.082	0.000	0.000	0.000	0.000
133	A	139	ILE	0	-0.024	-0.002	23.072	-0.067	-0.067	0.000	0.000	0.000	0.000
134	A	140	LEU	0	-0.010	-0.007	26.847	-0.039	-0.039	0.000	0.000	0.000	0.000
135	A	141	GLU	-1	-0.841	-0.920	29.919	-9.369	-9.369	0.000	0.000	0.000	0.000
136	A	142	ALA	0	-0.040	-0.009	26.210	0.055	0.055	0.000	0.000	0.000	0.000
137	A	143	LEU	0	-0.054	-0.023	25.412	-0.363	-0.363	0.000	0.000	0.000	0.000
138	A	144	THR	0	0.029	-0.013	28.443	0.372	0.372	0.000	0.000	0.000	0.000
139	A	145	PRO	0	0.028	-0.011	29.891	-0.234	-0.234	0.000	0.000	0.000	0.000
140	A	146	ASP	-1	-0.798	-0.847	29.134	-11.014	-11.014	0.000	0.000	0.000	0.000
141	A	147	LEU	0	-0.019	0.014	24.242	-0.419	-0.419	0.000	0.000	0.000	0.000
142	A	148	ASP	-1	-0.690	-0.809	25.135	-11.364	-11.364	0.000	0.000	0.000	0.000
143	A	149	CYS	0	-0.064	-0.024	21.911	0.180	0.180	0.000	0.000	0.000	0.000
144	A	150	LEU	0	0.044	0.030	21.604	-0.184	-0.184	0.000	0.000	0.000	0.000
145	A	151	PHE	0	-0.033	-0.016	16.844	-0.053	-0.053	0.000	0.000	0.000	0.000
146	A	152	LEU	0	0.026	0.013	18.975	-0.361	-0.361	0.000	0.000	0.000	0.000
147	A	153	CYS	0	-0.111	-0.048	16.045	-0.693	-0.693	0.000	0.000	0.000	0.000
148	A	154	THR	0	-0.031	0.006	18.126	0.471	0.471	0.000	0.000	0.000	0.000
149	A	155	PRO	0	0.045	0.000	19.260	0.449	0.449	0.000	0.000	0.000	0.000
150	A	156	ASN	0	0.065	0.020	15.904	-1.425	-1.425	0.000	0.000	0.000	0.000
151	A	157	ASN	0	-0.001	0.039	10.296	-0.959	-0.959	0.000	0.000	0.000	0.000
152	A	158	PRO	0	-0.001	-0.013	11.434	-0.708	-0.708	0.000	0.000	0.000	0.000
153	A	159	THR	0	0.057	0.004	13.368	0.438	0.438	0.000	0.000	0.000	0.000
154	A	160	GLY	0	0.060	0.035	17.009	0.796	0.796	0.000	0.000	0.000	0.000
155	A	161	LEU	0	-0.024	0.004	18.974	0.815	0.815	0.000	0.000	0.000	0.000
156	A	162	LEU	0	-0.032	-0.017	21.155	-0.715	-0.715	0.000	0.000	0.000	0.000
157	A	163	PRO	0	0.004	0.007	22.378	0.427	0.427	0.000	0.000	0.000	0.000
158	A	164	GLU	-1	-0.800	-0.889	25.468	-11.298	-11.298	0.000	0.000	0.000	0.000
159	A	165	ARG	1	0.916	0.969	29.256	10.203	10.203	0.000	0.000	0.000	0.000
160	A	166	PRO	0	0.021	-0.014	30.870	-0.024	-0.024	0.000	0.000	0.000	0.000
161	A	167	LEU	0	0.031	0.045	27.257	0.161	0.161	0.000	0.000	0.000	0.000
162	A	168	LEU	0	0.009	-0.007	24.652	-0.104	-0.104	0.000	0.000	0.000	0.000
163	A	169	GLN	0	-0.061	-0.032	28.477	-0.168	-0.168	0.000	0.000	0.000	0.000
164	A	170	ALA	0	0.049	0.026	31.882	0.082	0.082	0.000	0.000	0.000	0.000
165	A	171	ILE	0	0.004	0.000	25.713	0.019	0.019	0.000	0.000	0.000	0.000
166	A	172	ALA	0	0.016	0.011	29.442	-0.021	-0.021	0.000	0.000	0.000	0.000
167	A	173	ASP	-1	-0.824	-0.903	30.238	-9.126	-9.126	0.000	0.000	0.000	0.000
168	A	174	ARG	1	0.806	0.898	31.190	10.008	10.008	0.000	0.000	0.000	0.000
169	A	175	CYS	0	-0.038	-0.019	28.062	-0.061	-0.061	0.000	0.000	0.000	0.000
170	A	176	LYS	1	0.825	0.921	30.606	8.918	8.918	0.000	0.000	0.000	0.000
171	A	177	SER	0	-0.076	-0.048	33.553	0.188	0.188	0.000	0.000	0.000	0.000
172	A	178	LEU	0	-0.039	-0.025	31.640	0.193	0.193	0.000	0.000	0.000	0.000
173	A	179	ASN	0	-0.062	-0.024	32.277	-0.065	-0.065	0.000	0.000	0.000	0.000
174	A	180	ILE	0	-0.013	0.018	26.219	-0.270	-0.270	0.000	0.000	0.000	0.000
175	A	181	ASN	0	-0.024	-0.035	25.164	0.271	0.271	0.000	0.000	0.000	0.000
176	A	182	LEU	0	0.017	0.006	23.754	-0.499	-0.499	0.000	0.000	0.000	0.000
177	A	183	ILE	0	-0.026	-0.021	19.004	0.137	0.137	0.000	0.000	0.000	0.000
178	A	184	LEU	0	0.028	0.013	21.068	-0.374	-0.374	0.000	0.000	0.000	0.000
179	A	185	ASP	-1	-0.744	-0.831	14.995	-20.090	-20.090	0.000	0.000	0.000	0.000
180	A	186	GLU	-1	-0.706	-0.842	18.642	-12.659	-12.659	0.000	0.000	0.000	0.000
181	A	187	ALA	0	-0.053	-0.024	16.098	0.312	0.312	0.000	0.000	0.000	0.000
182	A	188	PHE	0	-0.031	-0.039	13.985	-0.961	-0.961	0.000	0.000	0.000	0.000
183	A	189	ILE	0	0.032	0.017	19.529	0.341	0.341	0.000	0.000	0.000	0.000
184	A	190	ASP	-1	-0.801	-0.877	23.076	-12.503	-12.503	0.000	0.000	0.000	0.000
185	A	191	PHE	0	-0.059	-0.032	19.603	0.281	0.281	0.000	0.000	0.000	0.000
186	A	192	ILE	0	-0.017	-0.001	23.131	0.302	0.302	0.000	0.000	0.000	0.000
187	A	193	PRO	0	-0.020	-0.018	26.407	0.269	0.269	0.000	0.000	0.000	0.000
188	A	194	HIS	0	-0.011	-0.015	30.146	0.191	0.191	0.000	0.000	0.000	0.000
189	A	195	GLU	-1	-0.825	-0.895	27.226	-10.905	-10.905	0.000	0.000	0.000	0.000
190	A	196	THR	0	-0.034	-0.024	28.399	-0.166	-0.166	0.000	0.000	0.000	0.000
191	A	197	GLY	0	-0.016	0.011	26.916	-0.138	-0.138	0.000	0.000	0.000	0.000
192	A	198	PHE	0	-0.008	-0.043	27.016	0.510	0.510	0.000	0.000	0.000	0.000
193	A	199	ILE	0	0.011	0.019	25.758	0.316	0.316	0.000	0.000	0.000	0.000
194	A	200	PRO	0	0.015	-0.004	29.487	0.240	0.240	0.000	0.000	0.000	0.000
195	A	201	ALA	0	-0.013	0.000	31.955	0.330	0.330	0.000	0.000	0.000	0.000
196	A	202	LEU	0	0.012	0.016	28.172	0.159	0.159	0.000	0.000	0.000	0.000
197	A	203	LYS	1	0.942	0.988	32.405	7.918	7.918	0.000	0.000	0.000	0.000
198	A	204	ASP	-1	-0.882	-0.935	36.012	-8.186	-8.186	0.000	0.000	0.000	0.000
199	A	205	ASN	0	-0.041	-0.024	32.044	0.082	0.082	0.000	0.000	0.000	0.000
200	A	206	PRO	0	0.089	0.053	31.254	-0.365	-0.365	0.000	0.000	0.000	0.000
201	A	207	HIS	0	-0.026	-0.002	29.554	-0.159	-0.159	0.000	0.000	0.000	0.000
202	A	208	ILE	0	-0.005	-0.001	26.662	-0.484	-0.484	0.000	0.000	0.000	0.000
203	A	209	TRP	0	-0.009	-0.014	23.455	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	210	VAL	0	0.019	0.012	23.066	-0.550	-0.550	0.000	0.000	0.000	0.000
205	A	211	LEU	0	-0.026	-0.010	16.940	-0.037	-0.037	0.000	0.000	0.000	0.000
206	A	212	ARG	1	0.831	0.892	20.420	12.917	12.917	0.000	0.000	0.000	0.000
207	A	213	SER	0	0.010	-0.008	16.010	-0.303	-0.303	0.000	0.000	0.000	0.000
208	A	214	LEU	0	0.066	0.049	19.094	0.149	0.149	0.000	0.000	0.000	0.000
209	A	215	THR	0	-0.103	-0.051	15.696	-0.484	-0.484	0.000	0.000	0.000	0.000
210	A	216	LYS	1	0.907	0.966	12.908	22.137	22.137	0.000	0.000	0.000	0.000
211	A	217	PHE	0	0.092	0.037	18.081	0.284	0.284	0.000	0.000	0.000	0.000
212	A	218	TYR	0	0.072	0.045	21.735	0.526	0.526	0.000	0.000	0.000	0.000
213	A	219	ALA	0	-0.011	-0.002	19.209	0.152	0.152	0.000	0.000	0.000	0.000
214	A	220	ILE	0	0.052	0.035	19.479	0.019	0.019	0.000	0.000	0.000	0.000
215	A	221	PRO	0	-0.028	-0.025	13.695	-0.403	-0.403	0.000	0.000	0.000	0.000
216	A	222	GLY	0	-0.011	-0.012	14.606	-1.151	-1.151	0.000	0.000	0.000	0.000
217	A	223	LEU	0	0.019	0.010	15.789	0.064	0.064	0.000	0.000	0.000	0.000
218	A	224	ARG	1	0.802	0.928	12.570	22.410	22.410	0.000	0.000	0.000	0.000
219	A	225	LEU	0	0.105	0.050	17.642	0.577	0.577	0.000	0.000	0.000	0.000
220	A	226	GLY	0	-0.067	-0.046	18.713	-0.632	-0.632	0.000	0.000	0.000	0.000
221	A	227	TYR	0	-0.047	-0.033	19.632	0.297	0.297	0.000	0.000	0.000	0.000
222	A	228	LEU	0	0.005	0.010	21.174	-0.670	-0.670	0.000	0.000	0.000	0.000
223	A	229	VAL	0	0.004	-0.007	23.056	0.535	0.535	0.000	0.000	0.000	0.000
224	A	230	ASN	0	-0.021	-0.045	26.239	-0.046	-0.046	0.000	0.000	0.000	0.000
225	A	231	SER	0	0.016	-0.015	28.449	0.056	0.056	0.000	0.000	0.000	0.000
226	A	232	ASP	-1	-0.827	-0.900	30.947	-9.342	-9.342	0.000	0.000	0.000	0.000
227	A	233	ASP	-1	-0.882	-0.947	31.756	-9.047	-9.047	0.000	0.000	0.000	0.000
228	A	234	ALA	0	-0.029	-0.015	33.364	-0.104	-0.104	0.000	0.000	0.000	0.000
229	A	235	ALA	0	-0.064	-0.038	28.813	-0.219	-0.219	0.000	0.000	0.000	0.000
230	A	236	MET	0	0.007	0.012	26.364	-0.581	-0.581	0.000	0.000	0.000	0.000
231	A	237	ALA	0	-0.028	-0.019	28.939	-0.191	-0.191	0.000	0.000	0.000	0.000
232	A	238	ARG	1	0.836	0.921	27.417	10.964	10.964	0.000	0.000	0.000	0.000
233	A	239	MET	0	-0.031	0.006	23.864	-0.410	-0.410	0.000	0.000	0.000	0.000
234	A	240	ARG	1	0.849	0.902	25.415	10.208	10.208	0.000	0.000	0.000	0.000
235	A	241	ARG	1	0.909	0.976	27.813	10.100	10.100	0.000	0.000	0.000	0.000
236	A	242	GLN	0	-0.056	-0.020	22.416	-0.221	-0.221	0.000	0.000	0.000	0.000
237	A	243	GLN	0	-0.020	-0.011	21.932	-0.278	-0.278	0.000	0.000	0.000	0.000
238	A	244	MET	0	-0.010	0.002	19.064	0.358	0.358	0.000	0.000	0.000	0.000
239	A	245	PRO	0	0.023	0.008	22.965	-0.081	-0.081	0.000	0.000	0.000	0.000
240	A	246	TRP	0	0.007	-0.021	24.672	-0.326	-0.326	0.000	0.000	0.000	0.000
241	A	247	SER	0	-0.039	-0.023	19.973	0.065	0.065	0.000	0.000	0.000	0.000
242	A	248	VAL	0	-0.019	0.010	20.635	-0.771	-0.771	0.000	0.000	0.000	0.000
243	A	249	ASN	0	0.038	0.019	20.553	1.124	1.124	0.000	0.000	0.000	0.000
244	A	250	ALA	0	0.073	0.016	23.823	0.022	0.022	0.000	0.000	0.000	0.000
245	A	251	LEU	0	0.051	0.027	24.566	0.201	0.201	0.000	0.000	0.000	0.000
246	A	252	ALA	0	-0.021	-0.006	21.851	0.060	0.060	0.000	0.000	0.000	0.000
247	A	253	ALA	0	0.009	0.007	23.712	0.036	0.036	0.000	0.000	0.000	0.000
248	A	254	LEU	0	0.051	0.037	26.671	0.122	0.122	0.000	0.000	0.000	0.000
249	A	255	ALA	0	-0.007	-0.017	24.509	0.188	0.188	0.000	0.000	0.000	0.000
250	A	256	GLY	0	0.000	-0.018	25.885	0.009	0.009	0.000	0.000	0.000	0.000
251	A	257	GLU	-1	-0.914	-0.975	26.413	-10.029	-10.029	0.000	0.000	0.000	0.000
252	A	258	VAL	0	-0.031	-0.018	29.790	0.302	0.302	0.000	0.000	0.000	0.000
253	A	259	ALA	0	-0.029	-0.018	26.404	0.162	0.162	0.000	0.000	0.000	0.000
254	A	260	LEU	0	-0.054	-0.022	27.133	0.097	0.097	0.000	0.000	0.000	0.000
255	A	261	GLN	0	-0.053	-0.023	30.248	0.590	0.590	0.000	0.000	0.000	0.000
256	A	262	ASP	-1	-0.876	-0.930	30.794	-9.657	-9.657	0.000	0.000	0.000	0.000
257	A	263	SER	0	-0.005	-0.010	32.263	-0.237	-0.237	0.000	0.000	0.000	0.000
258	A	264	ALA	0	-0.007	0.005	34.292	0.086	0.086	0.000	0.000	0.000	0.000
259	A	265	TRP	0	-0.028	-0.029	24.897	0.061	0.061	0.000	0.000	0.000	0.000
260	A	266	GLN	0	0.022	0.018	29.199	-0.499	-0.499	0.000	0.000	0.000	0.000
261	A	267	GLN	0	0.062	0.025	30.112	-0.287	-0.287	0.000	0.000	0.000	0.000
262	A	268	ALA	0	0.005	0.003	30.663	0.004	0.004	0.000	0.000	0.000	0.000
263	A	269	THR	0	0.000	-0.013	24.868	-0.302	-0.302	0.000	0.000	0.000	0.000
264	A	270	TRP	0	-0.026	-0.030	27.621	0.109	0.109	0.000	0.000	0.000	0.000
265	A	271	HIS	0	-0.090	-0.033	29.500	0.040	0.040	0.000	0.000	0.000	0.000
266	A	272	TRP	0	-0.023	-0.017	21.652	-0.122	-0.122	0.000	0.000	0.000	0.000
267	A	273	LEU	0	-0.029	-0.017	23.728	-0.138	-0.138	0.000	0.000	0.000	0.000
268	A	274	ARG	1	0.884	0.937	27.107	9.730	9.730	0.000	0.000	0.000	0.000
269	A	275	GLU	-1	-0.880	-0.913	30.514	-9.164	-9.164	0.000	0.000	0.000	0.000
270	A	276	GLU	-1	-0.784	-0.898	25.850	-11.536	-11.536	0.000	0.000	0.000	0.000
271	A	277	GLY	0	-0.001	-0.006	24.982	-0.301	-0.301	0.000	0.000	0.000	0.000
272	A	278	ALA	0	0.021	0.020	25.765	-0.290	-0.290	0.000	0.000	0.000	0.000
273	A	279	ARG	1	0.792	0.880	27.033	10.995	10.995	0.000	0.000	0.000	0.000
274	A	280	PHE	0	0.003	-0.011	19.444	0.023	0.023	0.000	0.000	0.000	0.000
275	A	281	TYR	0	0.026	0.007	23.747	-0.023	-0.023	0.000	0.000	0.000	0.000
276	A	282	GLN	0	0.015	0.004	25.262	-0.014	-0.014	0.000	0.000	0.000	0.000
277	A	283	ALA	0	-0.018	-0.007	26.569	0.109	0.109	0.000	0.000	0.000	0.000
278	A	284	LEU	0	-0.020	-0.018	20.597	-0.108	-0.108	0.000	0.000	0.000	0.000
279	A	285	CYS	0	-0.053	-0.029	24.412	-0.128	-0.128	0.000	0.000	0.000	0.000
280	A	286	GLN	0	-0.066	-0.016	26.816	0.182	0.182	0.000	0.000	0.000	0.000
281	A	287	LEU	0	-0.053	-0.019	22.741	0.246	0.246	0.000	0.000	0.000	0.000
282	A	288	PRO	0	-0.003	0.003	26.552	0.013	0.013	0.000	0.000	0.000	0.000
283	A	289	LEU	0	0.017	-0.006	24.343	-0.422	-0.422	0.000	0.000	0.000	0.000
284	A	290	LEU	0	0.017	0.016	19.228	-0.725	-0.725	0.000	0.000	0.000	0.000
285	A	291	THR	0	-0.034	-0.020	21.504	0.757	0.757	0.000	0.000	0.000	0.000
286	A	292	VAL	0	-0.018	-0.024	20.649	-0.968	-0.968	0.000	0.000	0.000	0.000
287	A	293	TYR	0	0.013	-0.002	19.239	0.402	0.402	0.000	0.000	0.000	0.000
288	A	294	PRO	0	-0.005	-0.001	21.900	-0.263	-0.263	0.000	0.000	0.000	0.000
289	A	295	GLY	0	-0.037	-0.015	21.175	0.016	0.016	0.000	0.000	0.000	0.000
290	A	296	ARG	1	0.880	0.919	22.022	12.330	12.330	0.000	0.000	0.000	0.000
291	A	297	ALA	0	0.029	0.017	20.220	0.416	0.416	0.000	0.000	0.000	0.000
292	A	298	ASN	0	-0.006	-0.009	17.899	-0.213	-0.213	0.000	0.000	0.000	0.000
293	A	299	TYR	0	-0.114	-0.088	15.934	-1.045	-1.045	0.000	0.000	0.000	0.000
294	A	300	LEU	0	0.032	0.034	17.308	0.654	0.654	0.000	0.000	0.000	0.000
295	A	301	LEU	0	-0.038	-0.016	14.018	-1.367	-1.367	0.000	0.000	0.000	0.000
296	A	302	LEU	0	0.004	-0.004	15.825	1.182	1.182	0.000	0.000	0.000	0.000
297	A	303	ARG	1	0.793	0.870	15.969	12.977	12.977	0.000	0.000	0.000	0.000
298	A	304	CYS	-1	-0.831	-0.892	17.236	-14.550	-14.550	0.000	0.000	0.000	0.000
299	A	305	GLU	-1	-0.813	-0.877	19.021	-13.876	-13.876	0.000	0.000	0.000	0.000
300	A	306	ARG	0	0.022	-0.005	21.120	0.355	0.355	0.000	0.000	0.000	0.000
301	A	307	GLU	-1	-0.951	-0.982	19.522	-14.494	-14.494	0.000	0.000	0.000	0.000
302	A	308	ASP	-1	-0.985	-0.982	18.998	-13.881	-13.881	0.000	0.000	0.000	0.000
303	A	309	ILE	0	-0.027	-0.022	17.262	0.141	0.141	0.000	0.000	0.000	0.000
304	A	310	ASP	-1	-0.890	-0.917	11.743	-24.389	-24.389	0.000	0.000	0.000	0.000
305	A	311	LEU	0	0.069	0.020	14.238	0.190	0.190	0.000	0.000	0.000	0.000
306	A	312	GLN	0	-0.055	-0.036	5.941	-0.737	-0.737	0.000	0.000	0.000	0.000
307	A	313	ARG	1	0.930	0.953	11.520	18.586	18.586	0.000	0.000	0.000	0.000
308	A	314	ARG	0	0.014	0.025	12.695	1.090	1.090	0.000	0.000	0.000	0.000
309	A	315	LEU	0	0.040	0.026	14.518	0.683	0.683	0.000	0.000	0.000	0.000
310	A	316	LEU	0	-0.002	0.005	9.427	0.205	0.205	0.000	0.000	0.000	0.000
311	A	317	THR	0	-0.087	-0.046	13.937	1.022	1.022	0.000	0.000	0.000	0.000
312	A	318	GLN	0	0.014	0.005	17.299	0.210	0.210	0.000	0.000	0.000	0.000
313	A	319	ARG	1	0.860	0.933	16.166	15.916	15.916	0.000	0.000	0.000	0.000
314	A	320	ILE	0	-0.016	-0.010	15.038	0.231	0.231	0.000	0.000	0.000	0.000
315	A	321	LEU	0	-0.024	0.003	7.664	-0.511	-0.511	0.000	0.000	0.000	0.000
316	A	322	ILE	0	0.073	0.041	10.977	0.240	0.240	0.000	0.000	0.000	0.000
317	A	323	ARG	1	0.800	0.874	5.164	45.885	45.885	0.000	0.000	0.000	0.000
318	A	324	SER	0	0.084	0.056	6.888	1.996	1.996	0.000	0.000	0.000	0.000
319	A	325	CYS	0	-0.079	-0.048	6.912	-5.943	-5.943	0.000	0.000	0.000	0.000
320	A	326	ALA	0	0.079	0.051	8.296	-0.419	-0.419	0.000	0.000	0.000	0.000
322	A	328	TYR	0	-0.037	-0.026	6.661	-3.969	-3.969	0.000	0.000	0.000	0.000
323	A	329	PRO	0	-0.026	-0.029	8.758	2.245	2.245	0.000	0.000	0.000	0.000
324	A	330	GLY	0	0.053	0.019	11.641	0.862	0.862	0.000	0.000	0.000	0.000
325	A	331	LEU	0	-0.039	-0.005	11.737	1.020	1.020	0.000	0.000	0.000	0.000
326	A	332	ASP	-1	-0.762	-0.857	12.035	-19.817	-19.817	0.000	0.000	0.000	0.000
327	A	333	SER	0	0.013	-0.016	11.817	-0.954	-0.954	0.000	0.000	0.000	0.000
328	A	334	ARG	1	0.888	0.933	12.821	15.919	15.919	0.000	0.000	0.000	0.000
329	A	335	TYR	0	-0.068	-0.045	12.897	0.370	0.370	0.000	0.000	0.000	0.000
330	A	336	TYR	0	0.031	0.003	11.092	-3.305	-3.305	0.000	0.000	0.000	0.000
331	A	337	ARG	1	0.786	0.913	9.312	29.887	29.887	0.000	0.000	0.000	0.000
332	A	338	VAL	0	0.013	0.009	12.254	-1.325	-1.325	0.000	0.000	0.000	0.000
333	A	339	ALA	0	-0.012	-0.013	14.681	0.520	0.520	0.000	0.000	0.000	0.000
334	A	340	ILE	0	0.012	0.025	16.294	0.584	0.584	0.000	0.000	0.000	0.000
335	A	341	ARG	1	0.847	0.910	16.301	16.798	16.798	0.000	0.000	0.000	0.000
336	A	342	SER	0	0.036	0.007	21.169	0.685	0.685	0.000	0.000	0.000	0.000
337	A	343	ALA	0	0.074	0.040	24.025	-0.292	-0.292	0.000	0.000	0.000	0.000
338	A	344	ALA	0	0.028	0.011	25.932	-0.111	-0.111	0.000	0.000	0.000	0.000
339	A	345	GLN	0	-0.006	0.002	20.567	-0.339	-0.339	0.000	0.000	0.000	0.000
340	A	346	ASN	0	0.012	-0.017	21.396	-1.089	-1.089	0.000	0.000	0.000	0.000
341	A	347	GLU	-1	-0.793	-0.884	22.720	-11.320	-11.320	0.000	0.000	0.000	0.000
342	A	348	ARG	1	0.921	0.964	20.158	13.860	13.860	0.000	0.000	0.000	0.000
343	A	349	LEU	0	0.005	0.011	16.903	-0.151	-0.151	0.000	0.000	0.000	0.000
344	A	350	LEU	0	0.025	0.006	20.222	-0.087	-0.087	0.000	0.000	0.000	0.000
345	A	351	ALA	0	-0.040	-0.018	23.215	0.259	0.259	0.000	0.000	0.000	0.000
346	A	352	ALA	0	-0.035	-0.011	19.633	0.189	0.189	0.000	0.000	0.000	0.000
347	A	353	LEU	0	0.057	0.010	17.761	-0.009	-0.009	0.000	0.000	0.000	0.000
348	A	354	ARG	1	0.976	0.986	21.409	11.378	11.378	0.000	0.000	0.000	0.000
349	A	355	ASN	0	-0.079	-0.030	23.558	0.634	0.634	0.000	0.000	0.000	0.000
350	A	356	VAL	0	-0.006	-0.002	19.329	0.079	0.079	0.000	0.000	0.000	0.000
351	A	357	LEU	0	0.022	0.027	21.279	-0.036	-0.036	0.000	0.000	0.000	0.000
352	A	358	THR	0	-0.080	-0.057	24.657	0.530	0.530	0.000	0.000	0.000	0.000
353	A	359	GLY	0	-0.019	-0.016	28.315	-0.004	-0.004	0.000	0.000	0.000	0.000
354	A	360	ILE	0	-0.044	-0.005	25.139	0.237	0.237	0.000	0.000	0.000	0.000
355	A	361	ALA	0	-0.046	-0.022	29.255	0.109	0.109	0.000	0.000	0.000	0.000
356	A	362	PRO	-1	-0.911	-0.952	28.672	-10.710	-10.710	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:ALA)