FMO DATABASE

FMODB ID: M813Z

Calculation Name: 5NX6-A-Xray547

Preferred Name:

Target Type:

Ligand Name: (2e)-2-fluoro-3,7-dimethylocta-2,6-dien-1-yl trihydrogen diphosphate | ethyl dimethyl ammonio propane sulfonate | 2-ethyl-2-(hydroxymethyl)propane-1,3-diol

Ligand 3-letter code: LA6 | NDS | 9D2

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5NX6

Chain ID: A

ChEMBL ID:

UniProt ID: B5GMG2

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	318
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5170300.083075
FMO2-HF: Nuclear repulsion	5042145.925437
FMO2-HF: Total energy	-128154.157638
FMO2-MP2: Total energy	-128530.052037

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:4:GLY)

Summations of interaction energy for fragment #1(A:4:GLY)

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.
-281.846	-279.034	0.005	-1.529	-1.288	-0.01

Interaction energy analysis for fragmet #1(A:4:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.790 / q_NPA : 0.884

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	6	GLU	-1	-0.820	-0.892	3.679	-38.324	-37.085	-0.010	-0.637	-0.592	-0.002
4	A	7	GLU	-1	-0.952	-0.950	3.259	-69.532	-67.959	0.015	-0.892	-0.696	-0.008
5	A	8	PHE	0	0.024	-0.006	6.730	4.370	4.370	0.000	0.000	0.000	0.000
6	A	9	ASP	-1	-0.937	-0.955	10.468	-20.880	-20.880	0.000	0.000	0.000	0.000
7	A	10	ILE	0	0.034	0.025	12.989	1.864	1.864	0.000	0.000	0.000	0.000
8	A	11	PRO	0	0.003	0.016	15.082	-0.214	-0.214	0.000	0.000	0.000	0.000
9	A	12	PHE	0	-0.034	-0.041	17.228	1.320	1.320	0.000	0.000	0.000	0.000
10	A	13	PRO	0	-0.016	-0.009	16.712	-1.165	-1.165	0.000	0.000	0.000	0.000
11	A	14	SER	0	-0.024	-0.035	13.520	0.412	0.412	0.000	0.000	0.000	0.000
12	A	15	ARG	1	0.779	0.875	15.555	15.734	15.734	0.000	0.000	0.000	0.000
13	A	16	VAL	0	0.036	0.005	16.438	-0.661	-0.661	0.000	0.000	0.000	0.000
14	A	17	ASN	0	-0.031	-0.012	19.196	0.698	0.698	0.000	0.000	0.000	0.000
15	A	18	PRO	0	-0.003	-0.008	22.415	-0.305	-0.305	0.000	0.000	0.000	0.000
16	A	19	PHE	0	-0.064	-0.035	24.470	0.158	0.158	0.000	0.000	0.000	0.000
17	A	20	HIS	0	0.007	-0.004	19.909	-0.070	-0.070	0.000	0.000	0.000	0.000
18	A	21	ALA	0	0.049	0.033	22.524	0.023	0.023	0.000	0.000	0.000	0.000
19	A	22	ARG	1	0.941	0.967	23.402	10.925	10.925	0.000	0.000	0.000	0.000
20	A	23	ALA	0	-0.004	0.003	24.442	0.393	0.393	0.000	0.000	0.000	0.000
21	A	24	GLU	-1	-0.814	-0.910	20.299	-14.957	-14.957	0.000	0.000	0.000	0.000
22	A	25	ASP	-1	-0.851	-0.908	24.243	-11.542	-11.542	0.000	0.000	0.000	0.000
23	A	26	ARG	1	0.742	0.829	27.491	10.963	10.963	0.000	0.000	0.000	0.000
24	A	27	HIS	0	0.027	0.036	23.978	-0.190	-0.190	0.000	0.000	0.000	0.000
25	A	28	VAL	0	0.012	0.003	24.673	0.143	0.143	0.000	0.000	0.000	0.000
26	A	29	ALA	0	-0.023	-0.011	27.475	0.296	0.296	0.000	0.000	0.000	0.000
27	A	30	TRP	0	-0.034	-0.025	28.957	0.181	0.181	0.000	0.000	0.000	0.000
28	A	31	MET	0	0.010	0.011	25.777	0.329	0.329	0.000	0.000	0.000	0.000
29	A	32	ARG	1	0.761	0.859	29.822	10.488	10.488	0.000	0.000	0.000	0.000
30	A	33	ALA	0	-0.061	-0.026	32.140	0.291	0.291	0.000	0.000	0.000	0.000
31	A	34	MET	0	-0.035	-0.010	32.571	0.354	0.354	0.000	0.000	0.000	0.000
32	A	35	GLY	0	-0.035	-0.015	34.370	0.060	0.060	0.000	0.000	0.000	0.000
33	A	36	LEU	0	-0.019	-0.015	29.312	-0.017	-0.017	0.000	0.000	0.000	0.000
34	A	37	ILE	0	0.008	0.014	25.397	-0.388	-0.388	0.000	0.000	0.000	0.000
35	A	38	THR	0	0.017	0.003	29.475	0.482	0.482	0.000	0.000	0.000	0.000
36	A	39	GLY	0	-0.001	-0.002	30.808	-0.083	-0.083	0.000	0.000	0.000	0.000
37	A	40	ASP	-1	-0.820	-0.918	29.323	-10.341	-10.341	0.000	0.000	0.000	0.000
38	A	41	ALA	0	-0.026	-0.009	26.344	-0.414	-0.414	0.000	0.000	0.000	0.000
39	A	42	ALA	0	0.048	0.050	24.906	-0.615	-0.615	0.000	0.000	0.000	0.000
40	A	43	GLU	-1	-0.767	-0.864	24.615	-11.903	-11.903	0.000	0.000	0.000	0.000
41	A	44	ALA	0	-0.044	-0.031	23.181	-0.548	-0.548	0.000	0.000	0.000	0.000
42	A	45	THR	0	-0.038	-0.029	20.343	-0.895	-0.895	0.000	0.000	0.000	0.000
43	A	46	TYR	0	0.009	-0.011	19.689	-0.950	-0.950	0.000	0.000	0.000	0.000
44	A	47	ARG	1	0.760	0.829	19.756	12.001	12.001	0.000	0.000	0.000	0.000
45	A	48	ARG	1	0.872	0.959	13.043	20.065	20.065	0.000	0.000	0.000	0.000
46	A	49	TRP	0	0.035	0.015	15.192	-1.443	-1.443	0.000	0.000	0.000	0.000
47	A	50	SER	0	-0.010	0.002	15.230	-1.212	-1.212	0.000	0.000	0.000	0.000
48	A	51	PRO	0	0.014	0.031	17.140	-0.317	-0.317	0.000	0.000	0.000	0.000
49	A	52	ALA	0	0.035	0.011	19.274	0.218	0.218	0.000	0.000	0.000	0.000
50	A	53	LYS	1	0.804	0.890	13.075	22.587	22.587	0.000	0.000	0.000	0.000
51	A	54	VAL	0	0.075	0.051	16.826	-0.196	-0.196	0.000	0.000	0.000	0.000
52	A	55	GLY	0	0.070	0.036	17.883	0.344	0.344	0.000	0.000	0.000	0.000
53	A	56	ALA	0	-0.049	-0.039	19.714	0.380	0.380	0.000	0.000	0.000	0.000
54	A	57	ARG	1	0.784	0.880	12.124	23.471	23.471	0.000	0.000	0.000	0.000
55	A	58	TRP	0	0.038	0.029	18.037	0.794	0.794	0.000	0.000	0.000	0.000
56	A	59	PHE	0	0.015	0.012	21.098	0.604	0.604	0.000	0.000	0.000	0.000
57	A	60	TYR	0	-0.041	-0.036	21.388	0.615	0.615	0.000	0.000	0.000	0.000
58	A	61	LEU	0	-0.008	-0.022	23.363	0.171	0.171	0.000	0.000	0.000	0.000
59	A	62	ALA	0	0.013	0.035	26.843	0.484	0.484	0.000	0.000	0.000	0.000
60	A	63	GLN	0	-0.013	-0.030	28.259	-0.097	-0.097	0.000	0.000	0.000	0.000
61	A	64	GLY	0	0.007	0.001	30.723	0.171	0.171	0.000	0.000	0.000	0.000
62	A	65	GLU	-1	-0.847	-0.931	31.102	-8.926	-8.926	0.000	0.000	0.000	0.000
63	A	66	ASP	-1	-0.778	-0.832	31.298	-9.527	-9.527	0.000	0.000	0.000	0.000
64	A	67	LEU	0	-0.037	-0.018	24.539	-0.323	-0.323	0.000	0.000	0.000	0.000
65	A	68	ASP	-1	-0.780	-0.853	26.916	-11.008	-11.008	0.000	0.000	0.000	0.000
66	A	69	LEU	0	0.002	0.013	28.315	-0.232	-0.232	0.000	0.000	0.000	0.000
67	A	70	GLY	0	-0.002	-0.012	26.229	-0.182	-0.182	0.000	0.000	0.000	0.000
68	A	71	CYS	0	-0.091	-0.047	23.753	-0.721	-0.721	0.000	0.000	0.000	0.000
69	A	72	ASP	-1	-0.739	-0.852	24.626	-11.227	-11.227	0.000	0.000	0.000	0.000
70	A	73	ILE	0	0.013	0.014	25.908	0.000	0.000	0.000	0.000	0.000	0.000
71	A	74	PHE	0	0.008	-0.007	21.040	-0.082	-0.082	0.000	0.000	0.000	0.000
72	A	75	GLY	0	0.024	0.007	23.014	-0.286	-0.286	0.000	0.000	0.000	0.000
73	A	76	TRP	0	-0.042	-0.040	24.190	0.007	0.007	0.000	0.000	0.000	0.000
74	A	77	PHE	0	-0.024	-0.007	20.684	0.200	0.200	0.000	0.000	0.000	0.000
75	A	78	PHE	0	-0.007	-0.010	18.473	-0.097	-0.097	0.000	0.000	0.000	0.000
76	A	79	ALA	0	0.033	0.021	23.053	0.066	0.066	0.000	0.000	0.000	0.000
77	A	80	TYR	0	-0.050	-0.052	26.416	0.518	0.518	0.000	0.000	0.000	0.000
78	A	81	ASP	-1	-0.933	-0.968	22.369	-13.672	-13.672	0.000	0.000	0.000	0.000
79	A	82	ASP	-1	-0.763	-0.849	22.109	-14.806	-14.806	0.000	0.000	0.000	0.000
80	A	83	HIS	0	-0.025	-0.009	25.142	0.360	0.360	0.000	0.000	0.000	0.000
81	A	84	PHE	0	-0.047	-0.017	28.149	0.667	0.667	0.000	0.000	0.000	0.000
82	A	85	ASP	0	-0.008	-0.012	25.332	-0.131	-0.131	0.000	0.000	0.000	0.000
83	A	86	GLY	0	0.043	0.030	26.954	-0.103	-0.103	0.000	0.000	0.000	0.000
84	A	87	PRO	0	-0.048	-0.007	28.972	0.380	0.380	0.000	0.000	0.000	0.000
85	A	88	THR	0	-0.009	-0.038	32.654	0.076	0.076	0.000	0.000	0.000	0.000
86	A	89	GLY	0	0.020	-0.003	35.487	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	90	THR	0	-0.080	-0.053	37.569	0.250	0.250	0.000	0.000	0.000	0.000
88	A	91	ASP	-1	-0.751	-0.840	35.934	-8.559	-8.559	0.000	0.000	0.000	0.000
89	A	92	PRO	0	0.036	0.038	37.235	-0.075	-0.075	0.000	0.000	0.000	0.000
90	A	93	ARG	1	0.847	0.927	38.308	7.528	7.528	0.000	0.000	0.000	0.000
91	A	94	GLN	0	0.004	-0.014	38.383	0.296	0.296	0.000	0.000	0.000	0.000
92	A	95	THR	0	0.033	0.013	34.363	-0.051	-0.051	0.000	0.000	0.000	0.000
93	A	96	ALA	0	0.017	0.005	37.018	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	97	ALA	0	-0.096	-0.053	39.751	0.144	0.144	0.000	0.000	0.000	0.000
95	A	98	PHE	0	0.002	0.013	34.239	0.174	0.174	0.000	0.000	0.000	0.000
96	A	99	VAL	0	0.081	0.044	34.608	0.062	0.062	0.000	0.000	0.000	0.000
97	A	100	ASN	0	-0.034	-0.027	37.234	-0.082	-0.082	0.000	0.000	0.000	0.000
98	A	101	ARG	1	0.776	0.883	39.960	7.640	7.640	0.000	0.000	0.000	0.000
99	A	102	THR	0	0.037	0.010	34.073	0.035	0.035	0.000	0.000	0.000	0.000
100	A	103	VAL	0	0.021	0.004	37.324	0.012	0.012	0.000	0.000	0.000	0.000
101	A	104	ALA	0	-0.056	-0.022	38.911	0.124	0.124	0.000	0.000	0.000	0.000
102	A	105	MET	0	-0.066	-0.019	38.522	0.205	0.205	0.000	0.000	0.000	0.000
103	A	106	LEU	0	0.016	0.014	36.372	-0.035	-0.035	0.000	0.000	0.000	0.000
104	A	107	ASP	-1	-0.813	-0.855	40.269	-6.790	-6.790	0.000	0.000	0.000	0.000
105	A	108	PRO	0	0.009	-0.011	44.097	0.007	0.007	0.000	0.000	0.000	0.000
106	A	109	ARG	1	0.737	0.828	45.466	6.670	6.670	0.000	0.000	0.000	0.000
107	A	110	ALA	0	-0.032	0.003	43.511	0.118	0.118	0.000	0.000	0.000	0.000
108	A	111	ASP	-1	-0.802	-0.878	45.162	-6.938	-6.938	0.000	0.000	0.000	0.000
109	A	112	PRO	0	0.028	0.007	41.182	-0.020	-0.020	0.000	0.000	0.000	0.000
110	A	113	THR	0	-0.063	-0.062	42.845	-0.115	-0.115	0.000	0.000	0.000	0.000
111	A	114	GLY	0	-0.063	-0.032	44.521	0.112	0.112	0.000	0.000	0.000	0.000
112	A	115	GLU	-1	-0.825	-0.894	40.351	-7.722	-7.722	0.000	0.000	0.000	0.000
113	A	116	HIS	0	0.043	0.022	33.664	0.043	0.043	0.000	0.000	0.000	0.000
114	A	117	PRO	0	0.055	0.019	34.721	-0.018	-0.018	0.000	0.000	0.000	0.000
115	A	118	LEU	0	0.064	0.041	29.887	0.004	0.004	0.000	0.000	0.000	0.000
116	A	119	ASN	0	-0.023	0.016	33.736	-0.329	-0.329	0.000	0.000	0.000	0.000
117	A	120	ILE	0	-0.005	-0.002	36.727	0.075	0.075	0.000	0.000	0.000	0.000
118	A	121	ALA	0	0.019	0.007	32.433	0.036	0.036	0.000	0.000	0.000	0.000
119	A	122	PHE	0	-0.014	-0.006	32.332	-0.047	-0.047	0.000	0.000	0.000	0.000
120	A	123	HIS	0	-0.010	-0.010	34.428	-0.065	-0.065	0.000	0.000	0.000	0.000
121	A	124	ASP	-1	-0.808	-0.896	34.996	-9.007	-9.007	0.000	0.000	0.000	0.000
122	A	125	LEU	0	-0.010	-0.007	29.991	0.004	0.004	0.000	0.000	0.000	0.000
123	A	126	TRP	0	-0.003	0.006	33.935	-0.062	-0.062	0.000	0.000	0.000	0.000
124	A	127	GLN	0	-0.017	0.007	36.263	0.193	0.193	0.000	0.000	0.000	0.000
125	A	128	ARG	1	0.766	0.865	31.432	9.836	9.836	0.000	0.000	0.000	0.000
126	A	129	GLU	-1	-0.832	-0.926	31.624	-10.070	-10.070	0.000	0.000	0.000	0.000
127	A	130	SER	0	-0.017	-0.041	34.896	0.144	0.144	0.000	0.000	0.000	0.000
128	A	131	ALA	0	-0.001	0.014	38.151	0.151	0.151	0.000	0.000	0.000	0.000
129	A	132	PRO	0	-0.085	-0.045	37.359	0.210	0.210	0.000	0.000	0.000	0.000
130	A	133	MET	0	-0.020	0.032	35.181	-0.035	-0.035	0.000	0.000	0.000	0.000
131	A	134	SER	0	-0.044	-0.064	39.390	0.293	0.293	0.000	0.000	0.000	0.000
132	A	135	PRO	0	0.025	-0.016	41.227	-0.099	-0.099	0.000	0.000	0.000	0.000
133	A	136	LEU	0	-0.096	-0.048	40.957	0.067	0.067	0.000	0.000	0.000	0.000
134	A	137	TRP	0	-0.009	-0.004	33.276	0.140	0.140	0.000	0.000	0.000	0.000
135	A	138	GLN	0	0.012	-0.006	37.888	0.001	0.001	0.000	0.000	0.000	0.000
136	A	139	ARG	1	0.901	0.958	39.360	7.208	7.208	0.000	0.000	0.000	0.000
137	A	140	ARG	1	0.752	0.845	33.991	9.183	9.183	0.000	0.000	0.000	0.000
138	A	141	ALA	0	0.061	0.050	34.728	-0.171	-0.171	0.000	0.000	0.000	0.000
139	A	142	VAL	0	0.007	0.004	35.453	-0.132	-0.132	0.000	0.000	0.000	0.000
140	A	143	ASP	-1	-0.903	-0.948	37.196	-8.836	-8.836	0.000	0.000	0.000	0.000
141	A	144	HIS	1	0.827	0.880	32.099	9.497	9.497	0.000	0.000	0.000	0.000
142	A	145	TRP	0	0.019	0.001	29.143	-0.391	-0.391	0.000	0.000	0.000	0.000
143	A	146	THR	0	-0.014	-0.020	33.843	-0.033	-0.033	0.000	0.000	0.000	0.000
144	A	147	GLN	0	-0.077	-0.022	33.332	-0.083	-0.083	0.000	0.000	0.000	0.000
145	A	148	TYR	0	0.044	0.026	26.538	0.059	0.059	0.000	0.000	0.000	0.000
146	A	149	LEU	0	-0.014	-0.007	31.145	-0.072	-0.072	0.000	0.000	0.000	0.000
147	A	150	THR	0	-0.065	-0.068	33.290	0.065	0.065	0.000	0.000	0.000	0.000
148	A	151	ALA	0	0.018	0.024	30.678	0.146	0.146	0.000	0.000	0.000	0.000
149	A	152	HIS	0	0.102	0.050	27.629	0.117	0.117	0.000	0.000	0.000	0.000
150	A	153	ILE	0	-0.017	-0.006	32.106	0.132	0.132	0.000	0.000	0.000	0.000
151	A	154	THR	0	-0.022	-0.004	33.573	0.250	0.250	0.000	0.000	0.000	0.000
152	A	155	GLU	-1	-0.801	-0.876	27.447	-11.639	-11.639	0.000	0.000	0.000	0.000
153	A	156	ALA	0	-0.034	-0.014	31.758	-0.024	-0.024	0.000	0.000	0.000	0.000
154	A	157	THR	0	-0.090	-0.076	33.979	0.265	0.265	0.000	0.000	0.000	0.000
155	A	158	ASN	0	-0.094	-0.056	34.166	0.006	0.006	0.000	0.000	0.000	0.000
156	A	159	ARG	1	0.930	0.959	28.056	10.967	10.967	0.000	0.000	0.000	0.000
157	A	160	THR	0	0.056	0.027	29.554	-0.346	-0.346	0.000	0.000	0.000	0.000
158	A	161	ARG	1	0.828	0.912	30.026	9.462	9.462	0.000	0.000	0.000	0.000
159	A	162	HIS	0	-0.007	-0.007	27.722	-0.206	-0.206	0.000	0.000	0.000	0.000
160	A	163	THR	0	0.061	0.046	25.648	-0.561	-0.561	0.000	0.000	0.000	0.000
161	A	164	SER	0	-0.109	-0.058	26.451	-0.197	-0.197	0.000	0.000	0.000	0.000
162	A	165	PRO	0	-0.022	0.006	27.203	0.589	0.589	0.000	0.000	0.000	0.000
163	A	166	THR	0	-0.022	-0.025	29.061	-0.173	-0.173	0.000	0.000	0.000	0.000
164	A	167	ILE	0	0.003	-0.021	24.073	-0.232	-0.232	0.000	0.000	0.000	0.000
165	A	168	ALA	0	-0.032	-0.009	26.628	-0.179	-0.179	0.000	0.000	0.000	0.000
166	A	169	ASP	-1	-0.843	-0.917	29.360	-10.067	-10.067	0.000	0.000	0.000	0.000
167	A	170	TYR	0	-0.028	-0.030	21.001	0.361	0.361	0.000	0.000	0.000	0.000
168	A	171	LEU	0	0.014	0.000	22.462	-0.192	-0.192	0.000	0.000	0.000	0.000
169	A	172	GLU	-1	-0.813	-0.884	26.090	-10.108	-10.108	0.000	0.000	0.000	0.000
170	A	173	LEU	0	-0.010	0.002	27.439	0.132	0.132	0.000	0.000	0.000	0.000
171	A	174	ARG	1	0.854	0.913	20.219	15.341	15.341	0.000	0.000	0.000	0.000
172	A	175	HIS	0	-0.060	-0.034	26.149	-0.086	-0.086	0.000	0.000	0.000	0.000
173	A	176	ARG	1	0.838	0.904	27.428	9.681	9.681	0.000	0.000	0.000	0.000
174	A	177	THR	0	-0.075	-0.048	29.731	0.340	0.340	0.000	0.000	0.000	0.000
175	A	178	GLY	0	0.075	0.051	26.067	-0.029	-0.029	0.000	0.000	0.000	0.000
176	A	179	PHE	0	0.014	-0.011	22.976	0.461	0.461	0.000	0.000	0.000	0.000
177	A	180	MET	0	0.008	0.022	22.629	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	181	PRO	0	-0.023	-0.011	25.405	0.172	0.172	0.000	0.000	0.000	0.000
179	A	182	PRO	0	0.025	0.011	28.497	0.156	0.156	0.000	0.000	0.000	0.000
180	A	183	LEU	0	0.010	0.018	22.502	0.107	0.107	0.000	0.000	0.000	0.000
181	A	184	LEU	0	-0.032	-0.018	25.740	-0.080	-0.080	0.000	0.000	0.000	0.000
182	A	185	ASP	-1	-0.794	-0.866	28.105	-9.646	-9.646	0.000	0.000	0.000	0.000
183	A	186	LEU	0	0.060	0.029	26.005	0.233	0.233	0.000	0.000	0.000	0.000
184	A	187	ILE	0	-0.041	0.000	24.345	0.057	0.057	0.000	0.000	0.000	0.000
185	A	188	GLU	-1	-0.728	-0.839	28.064	-9.401	-9.401	0.000	0.000	0.000	0.000
186	A	189	ARG	1	0.795	0.885	31.726	9.629	9.629	0.000	0.000	0.000	0.000
187	A	190	VAL	0	-0.041	-0.014	27.397	0.237	0.237	0.000	0.000	0.000	0.000
188	A	191	TRP	0	-0.053	-0.032	24.427	0.180	0.180	0.000	0.000	0.000	0.000
189	A	192	ARG	1	0.782	0.872	30.490	9.189	9.189	0.000	0.000	0.000	0.000
190	A	193	ALA	0	-0.026	-0.006	32.639	0.293	0.293	0.000	0.000	0.000	0.000
191	A	194	GLU	-1	-0.780	-0.848	33.667	-8.470	-8.470	0.000	0.000	0.000	0.000
192	A	195	ILE	0	-0.013	-0.016	31.517	0.137	0.137	0.000	0.000	0.000	0.000
193	A	196	PRO	0	-0.012	-0.005	35.952	0.198	0.198	0.000	0.000	0.000	0.000
194	A	197	ALA	0	0.044	0.014	39.501	-0.067	-0.067	0.000	0.000	0.000	0.000
195	A	198	PRO	0	-0.044	-0.027	41.524	-0.036	-0.036	0.000	0.000	0.000	0.000
196	A	199	VAL	0	0.025	0.000	37.003	0.007	0.007	0.000	0.000	0.000	0.000
197	A	200	TYR	0	0.047	0.044	33.234	-0.074	-0.074	0.000	0.000	0.000	0.000
198	A	201	THR	0	0.018	0.008	35.914	-0.237	-0.237	0.000	0.000	0.000	0.000
199	A	202	THR	0	-0.040	-0.020	36.976	0.012	0.012	0.000	0.000	0.000	0.000
200	A	203	PRO	0	0.042	0.010	35.827	-0.223	-0.223	0.000	0.000	0.000	0.000
201	A	204	GLU	-1	-0.800	-0.879	33.228	-8.995	-8.995	0.000	0.000	0.000	0.000
202	A	205	VAL	0	0.033	0.013	31.835	-0.380	-0.380	0.000	0.000	0.000	0.000
203	A	206	GLN	0	-0.011	-0.013	31.465	-0.378	-0.378	0.000	0.000	0.000	0.000
204	A	207	THR	0	-0.008	-0.004	28.724	-0.318	-0.318	0.000	0.000	0.000	0.000
205	A	208	LEU	0	-0.031	0.011	27.295	-0.431	-0.431	0.000	0.000	0.000	0.000
206	A	209	LEU	0	0.012	0.023	26.554	-0.532	-0.532	0.000	0.000	0.000	0.000
207	A	210	HIS	0	-0.015	-0.010	26.782	-0.624	-0.624	0.000	0.000	0.000	0.000
208	A	211	THR	0	-0.022	-0.039	23.637	-0.455	-0.455	0.000	0.000	0.000	0.000
209	A	212	THR	0	-0.003	-0.019	22.387	-0.821	-0.821	0.000	0.000	0.000	0.000
210	A	213	ASN	0	-0.054	-0.032	21.849	-1.008	-1.008	0.000	0.000	0.000	0.000
211	A	214	GLN	0	0.042	0.016	22.217	-0.799	-0.799	0.000	0.000	0.000	0.000
212	A	215	ASN	0	-0.049	-0.016	16.621	-1.071	-1.071	0.000	0.000	0.000	0.000
213	A	216	ILE	0	0.028	0.009	17.422	-1.002	-1.002	0.000	0.000	0.000	0.000
214	A	217	ASN	0	-0.026	-0.015	17.586	-0.818	-0.818	0.000	0.000	0.000	0.000
215	A	218	ILE	0	0.003	-0.007	16.456	-0.407	-0.407	0.000	0.000	0.000	0.000
216	A	219	VAL	0	-0.016	-0.007	12.048	-1.323	-1.323	0.000	0.000	0.000	0.000
217	A	220	ASN	0	0.042	0.034	12.817	-2.111	-2.111	0.000	0.000	0.000	0.000
218	A	221	ASP	-1	-0.733	-0.809	14.021	-17.952	-17.952	0.000	0.000	0.000	0.000
219	A	222	VAL	0	-0.060	-0.040	10.157	-0.493	-0.493	0.000	0.000	0.000	0.000
220	A	223	LEU	0	-0.065	-0.037	7.273	-2.506	-2.506	0.000	0.000	0.000	0.000
221	A	224	SER	0	0.029	0.009	10.070	-1.289	-1.289	0.000	0.000	0.000	0.000
222	A	225	LEU	0	-0.015	-0.006	12.005	1.691	1.691	0.000	0.000	0.000	0.000
223	A	226	GLU	-1	-0.892	-0.952	9.407	-30.046	-30.046	0.000	0.000	0.000	0.000
224	A	227	LYS	0	0.035	-0.004	12.771	1.164	1.164	0.000	0.000	0.000	0.000
225	A	228	GLU	-1	-0.821	-0.896	14.816	-17.346	-17.346	0.000	0.000	0.000	0.000
226	A	229	GLU	-1	-0.814	-0.877	15.212	-18.527	-18.527	0.000	0.000	0.000	0.000
227	A	230	ALA	0	-0.098	-0.043	16.083	1.011	1.011	0.000	0.000	0.000	0.000
228	A	231	HIS	-1	-0.908	-0.955	17.685	-15.542	-15.542	0.000	0.000	0.000	0.000
229	A	232	GLY	0	-0.095	-0.038	20.507	0.891	0.891	0.000	0.000	0.000	0.000
230	A	233	ASP	-1	-0.836	-0.910	20.458	-13.569	-13.569	0.000	0.000	0.000	0.000
231	A	234	PRO	0	-0.049	-0.041	20.949	-0.517	-0.517	0.000	0.000	0.000	0.000
232	A	235	HIS	0	-0.097	-0.049	22.616	0.579	0.579	0.000	0.000	0.000	0.000
233	A	236	ASN	0	0.028	-0.008	15.632	-0.228	-0.228	0.000	0.000	0.000	0.000
234	A	237	LEU	0	-0.025	-0.032	18.764	0.491	0.491	0.000	0.000	0.000	0.000
235	A	238	VAL	0	-0.024	-0.018	14.650	0.665	0.665	0.000	0.000	0.000	0.000
236	A	239	LEU	0	0.061	0.035	17.828	0.558	0.558	0.000	0.000	0.000	0.000
237	A	240	VAL	0	0.019	0.017	20.240	0.806	0.806	0.000	0.000	0.000	0.000
238	A	241	ILE	0	-0.062	-0.034	19.271	0.653	0.653	0.000	0.000	0.000	0.000
239	A	242	GLN	0	-0.033	-0.013	17.854	-0.346	-0.346	0.000	0.000	0.000	0.000
240	A	243	HIS	0	0.026	0.027	21.951	0.816	0.816	0.000	0.000	0.000	0.000
241	A	244	GLU	-1	-0.875	-0.937	25.255	-11.074	-11.074	0.000	0.000	0.000	0.000
242	A	245	ARG	1	0.862	0.926	23.607	13.420	13.420	0.000	0.000	0.000	0.000
243	A	246	GLN	0	-0.048	-0.012	25.328	0.188	0.188	0.000	0.000	0.000	0.000
244	A	247	SER	0	-0.022	0.010	21.647	-0.309	-0.309	0.000	0.000	0.000	0.000
245	A	248	THR	0	0.011	-0.015	18.283	-0.562	-0.562	0.000	0.000	0.000	0.000
246	A	249	ARG	1	0.833	0.873	12.934	20.761	20.761	0.000	0.000	0.000	0.000
247	A	250	GLN	0	0.040	0.017	12.615	0.407	0.407	0.000	0.000	0.000	0.000
248	A	251	GLN	0	-0.001	0.001	14.836	-0.061	-0.061	0.000	0.000	0.000	0.000
249	A	252	ALA	0	0.022	0.030	17.109	0.320	0.320	0.000	0.000	0.000	0.000
250	A	253	LEU	0	0.067	0.040	10.528	0.664	0.664	0.000	0.000	0.000	0.000
251	A	254	ALA	0	0.002	-0.005	14.382	-0.041	-0.041	0.000	0.000	0.000	0.000
252	A	255	THR	0	-0.098	-0.075	15.613	1.113	1.113	0.000	0.000	0.000	0.000
253	A	256	ALA	0	0.059	0.031	15.463	0.636	0.636	0.000	0.000	0.000	0.000
254	A	257	ARG	1	0.819	0.896	8.872	29.730	29.730	0.000	0.000	0.000	0.000
255	A	258	ARG	1	0.898	0.948	15.001	16.491	16.491	0.000	0.000	0.000	0.000
256	A	259	MET	0	-0.039	-0.004	18.404	0.730	0.730	0.000	0.000	0.000	0.000
257	A	260	ILE	0	0.037	0.030	13.578	0.740	0.740	0.000	0.000	0.000	0.000
258	A	261	ASP	-1	-0.891	-0.936	15.124	-20.150	-20.150	0.000	0.000	0.000	0.000
259	A	262	GLU	-1	-0.929	-0.964	17.856	-12.201	-12.201	0.000	0.000	0.000	0.000
260	A	263	TRP	0	0.010	-0.018	19.781	0.649	0.649	0.000	0.000	0.000	0.000
261	A	264	THR	0	-0.007	-0.022	17.584	0.360	0.360	0.000	0.000	0.000	0.000
262	A	265	ASP	-1	-0.827	-0.895	20.340	-12.351	-12.351	0.000	0.000	0.000	0.000
263	A	266	THR	0	-0.025	-0.023	22.749	0.835	0.835	0.000	0.000	0.000	0.000
264	A	267	PHE	0	-0.019	0.013	23.003	0.609	0.609	0.000	0.000	0.000	0.000
265	A	268	ILE	0	0.030	0.014	21.686	0.639	0.639	0.000	0.000	0.000	0.000
266	A	269	ARG	1	0.773	0.871	25.155	12.349	12.349	0.000	0.000	0.000	0.000
267	A	270	THR	0	-0.078	-0.047	28.019	0.718	0.718	0.000	0.000	0.000	0.000
268	A	271	GLU	-1	-0.802	-0.895	25.456	-12.007	-12.007	0.000	0.000	0.000	0.000
269	A	272	PRO	0	-0.022	-0.013	29.277	0.447	0.447	0.000	0.000	0.000	0.000
270	A	273	ARG	1	0.837	0.900	32.394	9.314	9.314	0.000	0.000	0.000	0.000
271	A	274	LEU	0	0.034	0.029	31.463	0.408	0.408	0.000	0.000	0.000	0.000
272	A	275	PRO	0	0.022	0.009	34.746	0.301	0.301	0.000	0.000	0.000	0.000
273	A	276	ALA	0	-0.001	0.000	37.988	0.279	0.279	0.000	0.000	0.000	0.000
274	A	277	LEU	0	-0.053	-0.023	36.882	0.286	0.286	0.000	0.000	0.000	0.000
275	A	278	CYS	0	0.013	-0.004	38.101	0.181	0.181	0.000	0.000	0.000	0.000
276	A	279	GLY	0	-0.060	-0.017	41.014	0.191	0.191	0.000	0.000	0.000	0.000
277	A	280	ARG	1	0.903	0.952	39.246	8.100	8.100	0.000	0.000	0.000	0.000
278	A	281	LEU	0	-0.015	-0.002	41.182	0.153	0.153	0.000	0.000	0.000	0.000
279	A	282	GLY	0	-0.006	0.009	44.969	0.056	0.056	0.000	0.000	0.000	0.000
280	A	283	ILE	0	-0.011	0.008	40.870	0.081	0.081	0.000	0.000	0.000	0.000
281	A	284	PRO	0	0.061	0.035	44.158	-0.027	-0.027	0.000	0.000	0.000	0.000
282	A	285	LEU	0	0.021	-0.004	41.964	-0.188	-0.188	0.000	0.000	0.000	0.000
283	A	286	ALA	0	0.032	0.029	40.487	-0.222	-0.222	0.000	0.000	0.000	0.000
284	A	287	ASP	-1	-0.818	-0.909	39.578	-7.777	-7.777	0.000	0.000	0.000	0.000
285	A	288	ARG	1	0.824	0.895	38.162	7.466	7.466	0.000	0.000	0.000	0.000
286	A	289	THR	0	-0.008	-0.012	36.061	-0.289	-0.289	0.000	0.000	0.000	0.000
287	A	290	SER	0	-0.010	0.017	34.832	-0.310	-0.310	0.000	0.000	0.000	0.000
288	A	291	LEU	0	0.026	0.003	33.492	-0.255	-0.255	0.000	0.000	0.000	0.000
289	A	292	TYR	0	-0.032	-0.037	31.891	-0.176	-0.176	0.000	0.000	0.000	0.000
290	A	293	THR	0	-0.004	-0.002	30.240	-0.405	-0.405	0.000	0.000	0.000	0.000
291	A	294	ALA	0	0.042	0.027	29.188	-0.399	-0.399	0.000	0.000	0.000	0.000
292	A	295	VAL	0	-0.009	-0.012	27.768	-0.375	-0.375	0.000	0.000	0.000	0.000
293	A	296	GLU	-1	-0.767	-0.858	24.090	-13.918	-13.918	0.000	0.000	0.000	0.000
294	A	297	GLY	0	0.047	0.020	24.463	-0.582	-0.582	0.000	0.000	0.000	0.000
295	A	298	MET	0	-0.041	-0.015	23.885	-0.431	-0.431	0.000	0.000	0.000	0.000
296	A	299	ARG	1	0.828	0.907	21.644	12.385	12.385	0.000	0.000	0.000	0.000
297	A	300	ALA	0	-0.051	-0.025	19.945	-0.989	-0.989	0.000	0.000	0.000	0.000
298	A	301	ALA	0	0.020	0.019	19.236	-0.849	-0.849	0.000	0.000	0.000	0.000
299	A	302	ILE	0	0.008	-0.006	17.657	-0.917	-0.917	0.000	0.000	0.000	0.000
300	A	303	ARG	1	0.761	0.859	11.493	22.870	22.870	0.000	0.000	0.000	0.000
301	A	304	GLY	0	-0.007	-0.014	14.339	-1.528	-1.528	0.000	0.000	0.000	0.000
302	A	305	ASN	0	0.000	-0.011	14.412	0.294	0.294	0.000	0.000	0.000	0.000
303	A	306	TYR	0	0.066	0.036	7.990	-2.471	-2.471	0.000	0.000	0.000	0.000
304	A	307	ASP	-1	-0.755	-0.839	10.023	-27.820	-27.820	0.000	0.000	0.000	0.000
305	A	308	TRP	0	-0.064	-0.037	10.304	-1.488	-1.488	0.000	0.000	0.000	0.000
306	A	309	CYS	-1	-0.796	-0.839	10.672	-25.596	-25.596	0.000	0.000	0.000	0.000
307	A	310	ALA	0	-0.026	-0.004	5.831	-2.558	-2.558	0.000	0.000	0.000	0.000
308	A	311	GLU	-1	-0.817	-0.874	6.078	-29.327	-29.327	0.000	0.000	0.000	0.000
309	A	312	THR	0	-0.007	-0.001	8.559	1.180	1.180	0.000	0.000	0.000	0.000
310	A	313	ASN	0	-0.014	-0.040	10.752	-0.378	-0.378	0.000	0.000	0.000	0.000
311	A	314	ARG	1	0.804	0.897	12.098	17.463	17.463	0.000	0.000	0.000	0.000
312	A	315	TYR	0	-0.016	-0.076	10.110	2.033	2.033	0.000	0.000	0.000	0.000
313	A	316	ALA	0	0.008	0.021	6.602	-1.464	-1.464	0.000	0.000	0.000	0.000
314	A	317	VAL	0	-0.183	-0.102	6.802	-3.589	-3.589	0.000	0.000	0.000	0.000
315	A	318	HIS	-1	-0.947	-0.927	9.397	-24.800	-24.800	0.000	0.000	0.000	0.000
316	A	328	THR	0	0.007	-0.010	20.600	-0.291	-0.291	0.000	0.000	0.000	0.000
317	A	329	PRO	0	-0.097	-0.047	21.596	0.421	0.421	0.000	0.000	0.000	0.000
318	A	330	TRP	-1	-0.945	-0.982	23.113	-10.826	-10.826	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:GLY)